PubChem Compound 8813095 5-chloro-N-(2-ethyl-6-methylphenyl)-2-phenylmethoxybenzamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8813095"> 1 6 109.876 49 3 PipelinePilot 2 379.87927 6.274 38.33 "InChI=1S/C23H22ClNO2/c1-3-18-11-7-8-16(2)22(18)25-23(26)20-14-19(24)12-13-21(20)27-15-17-9-5-4-6-10-17/h4-14H,3,15H2,1-2H3,(H,25,26)" InChI SMILES CCC1=CC=CC(=C1NC(=O)C2=C(C=CC(=C2)Cl)OCC3=CC=CC=C3)C C23H22ClNO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1519293"> 5 1 PipelinePilot 39 66.84 73.314 2 1.25 277.31567 4 InChI "InChI=1S/C15H19NO4/c17-13(16-9-5-2-6-10-16)11-20-15(19)14(18)12-7-3-1-4-8-12/h1,3-4,7-8,14,18H,2,5-6,9-11H2/t14-/m0/s1" SMILES C1CCN(CC1)C(=O)COC(=O)C(C2=CC=CC=C2)O C15H19NO4 (2-oxo-2-piperidin-1-ylethyl) (2S)-2-hydroxy-2-phenylacetate PubChem Compound 1519293 C8H8Cl2NO5PS "(3,5-dichloro-4-nitrophenoxy)-dimethoxy-sulfanylidene-$l^{5}-phosphane" PubChem Compound 3039446 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3039446"> 115.41 3.534 1 26 332.0976 6 5 0 PipelinePilot 73.339 "InChI=1S/C8H8Cl2NO5PS/c1-14-17(18,15-2)16-5-3-6(9)8(11(12)13)7(10)4-5/h3-4H,1-2H3" InChI SMILES COP(=S)(OC)OC1=CC(=C(C(=C1)Cl)[N+](=O)[O-])Cl 18559-94-9 4-methylsulfonyloxybutyl methanesulfonate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01008"> 28 50.848 PipelinePilot 0 6 246.302 0 103.5 7 -0.289 C6H14O6S2 Busulfan DB01008 DrugBank "InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" InChI CS(=O)(=O)OCCCCOS(C)(=O)=O SMILES SMILES [H]N=C1N=C(C=C(N)N1O)N1CCCCC1 38304-91-5 P48048 UniProtKB ATP-sensitive inward rectifier potassium channel 1 ATP-sensitive inward rectifier potassium channel 1 3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine "InChI=1/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/b11-9+" InChI C9H15N5O DrugBank DB00350 UniProtKB Q02809 Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 Lysine degradation KEGG map00310 http://www.genome.jp/kegg/pathway/map/map00310.html P23219 UniProtKB Prostaglandin G/H synthase 1 Prostaglandin G/H synthase 1 http://www.genome.jp/kegg/pathway/map/map00590.html Prostaglandin and leukotriene metabolism KEGG map00590 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00350"> 88.94 5 209.2483 PipelinePilot 3 1 30 0.219 2 56.592 Minoxidil InChI "InChI=1S/C13H13N3O3/c1-8-7-9(2)15(14-8)13(17)11-5-4-6-12(10(11)3)16(18)19/h4-7H,1-3H3" CC1=CC(=NN1C(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C)C SMILES 772148 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID772148"> PipelinePilot 32 2 80.71 259.26062 2 0 4 2.737 71.282 "(3,5-dimethylpyrazol-1-yl)-(2-methyl-3-nitrophenyl)methanone" C13H13N3O3 C12H14N2O3S2 4458593 PubChem Compound "6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanoic acid" InChI "InChI=1S/C12H14N2O3S2/c15-9(16)4-2-1-3-6-14-11(17)10-8(5-7-19-10)13-12(14)18/h5,7H,1-4,6H2,(H,13,18)(H,15,16)" SMILES C1=CSC2=C1NC(=S)N(C2=O)CCCCCC(=O)O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4458593"> PipelinePilot 2 33 3.058 2 6 298.38116 79.74 129.97 4 C12H14N4O3 PubChem Compound 6068133 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6068133"> 33 PipelinePilot 68.083 1 3 4 113.65 -0.732 4 262.26456 N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]oxamide "InChI=1S/C12H14N4O3/c1-7(15-16-12(19)11(13)18)9-4-3-5-10(6-9)14-8(2)17/h3-6H,1-2H3,(H2,13,18)(H,14,17)(H,16,19)/b15-7-" InChI CC(=NNC(=O)C(=O)N)C1=CC(=CC=C1)NC(=O)C SMILES "InChI=1S/C10H13NO2/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H2,11,12)" InChI CCC(C1=CC=CC=C1)(C(=O)N)O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID86230"> 1 3 26 63.31 179.21571 PipelinePilot 2 49.762 1.05 2 C10H13NO2 86230 PubChem Compound 2-hydroxy-2-phenylbutanamide 4-(4-aminophenyl)sulfonylaniline DB00250 DrugBank C12H12N2O2S 80-08-0 "InChI=1/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2" InChI NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00250"> 248.301 68.991 1.439 2 94.56 29 2 PipelinePilot 2 4 Dapsone DB01071 DrugBank C20H22N2S 10-(1-azabicyclo[2.2.2]octan-8-ylmethyl)phenothiazine SMILES C1CN2CCC1C(C2)CN1C2=CC=CC=C2SC2=CC=CC=C12 Mequitazine UniProtKB P35367 Histamine H1 receptor Histamine H1 receptor <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01071"> 2 5 PipelinePilot 4.409 3 0 45 322.467 31.78 99.053 "InChI=1/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2" InChI 29216-28-2 InChI "InChI=1/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3" UniProtKB Q01959 Sodium-dependent dopamine transporter Sodium-dependent dopamine transporter 1209-98-9 SMILES CCNC1C2CCC(C2)C1C1=CC=CC=C1 C15H21N Fencamfamine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01463"> 3 1 1 3 12.03 37 215.3339 3.086 67.638 PipelinePilot N-ethyl-6-phenylbicyclo[2.2.1]heptan-5-amine DB01463 DrugBank InChI "InChI=1S/C18H28N2O2/c1-21-17-9-5-6-15(18(17)22-2)14-19-10-12-20(13-11-19)16-7-3-4-8-16/h5-6,9,16H,3-4,7-8,10-14H2,1-2H3" COC1=CC=CC(=C1OC)CN2CCN(CC2)C3CCCC3 SMILES 828650 PubChem Compound "1-cyclopentyl-4-[(2,3-dimethoxyphenyl)methyl]piperazine" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID828650"> 24.94 5 0 304.42712 50 3.23 3 4 PipelinePilot 89.989 C18H28N2O2 InChI "InChI=1S/C18H18N2O5S/c1-4-24-18(22)15-14(20-16(21)12-6-5-7-25-12)13-11(9-23-3)8-10(2)19-17(13)26-15/h5-8H,4,9H2,1-3H3,(H,20,21)" SMILES CCOC(=O)C1=C(C2=C(S1)N=C(C=C2COC)C)NC(=O)C3=CC=CO3 C18H18N2O5S "ethyl 3-(furan-2-carbonylamino)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5299683"> 118.9 5 7 1 3 374.41092 2.502 44 96.968 PipelinePilot PubChem Compound 5299683 "InChI=1S/C10H22N4O4/c1-2-3-4-18-6-7(15)5-8(9(16)13-11)10(17)14-12/h7-8,15H,2-6,11-12H2,1H3,(H,13,16)(H,14,17)" InChI SMILES CCCCOCC(CC(C(=O)NN)C(=O)NN)O C10H22N4O4 545300 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID545300"> 9 0 139.69 -1.714 6 40 PipelinePilot 5 262.3061 67.291 2-(3-butoxy-2-hydroxypropyl)propanedihydrazide C11H16O3 4-(1-ethoxyethyl)-2-methoxyphenol 240630 PubChem Compound "InChI=1S/C11H16O3/c1-4-14-8(2)9-5-6-10(12)11(7-9)13-3/h5-8,12H,4H2,1-3H3" InChI SMILES CCOC(C)C1=CC(=C(C=C1)O)OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID240630"> 1 PipelinePilot 38.69 2.101 1 54.948 196.24294 30 3 4 Adenosine Adenylate cyclase type 1 Q08828 UniProtKB http://www.genome.jp/kegg/pathway/map/map00230.html map00230 KEGG Purine metabolism Adenylate cyclase type 1 Tumor necrosis factor Tumor necrosis factor UniProtKB P01375 C10H13N5O4 58-61-7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00640"> 2 63.1 -1.881 PipelinePilot 3 267.2413 8 139.54 32 4 SMILES NC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1 InChI "InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2" DrugBank DB00640 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" Adenosine A3 receptor Adenosine A3 receptor UniProtKB P33765 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00808"> 2.664 92.495 4 100.88 2 365.835 PipelinePilot 3 3 40 C16H16ClN3O3S 26807-65-8 "InChI=1/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2" InChI DB00808 DrugBank CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O SMILES "4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide" Potassium voltage-gated channel subfamily KQT member 1 Potassium voltage-gated channel subfamily KQT member 1 P51787 UniProtKB Potassium voltage-gated channel subfamily E member 1 Potassium voltage-gated channel subfamily E member 1 P15382 UniProtKB Indapamide "(1S)-2-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)ethanol" 1401070 PubChem Compound C15H12ClNO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1401070"> 72.652 273.7143 PipelinePilot 2 46.26 1 3.469 3 3 31 "InChI=1S/C15H12ClNO2/c16-11-7-5-10(6-8-11)13(18)9-15-17-12-3-1-2-4-14(12)19-15/h1-8,13,18H,9H2/t13-/m0/s1" InChI SMILES C1=CC=C2C(=C1)N=C(O2)CC(C3=CC=C(C=C3)Cl)O Serotransferrin P02787 UniProtKB Serotransferrin DB01402 DrugBank O.O=C1O[Bi]OC2=CC=CC=C12 SMILES Bismuth C7H6BiO4 "3,5-dioxa-4$l^{2}-bismabicyclo[4.4.0]deca-1(10),6,8-trien-2-one hydrate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01402"> PipelinePilot 32.905 18 67.03 0 1 2 4 1.224 363.1005 Serum albumin P02768 UniProtKB Serum albumin InChI "InChI=1/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+2;/p-2/fC7H4O3.Bi.H2O/h8h;;/q-2;m;/rC7H4BiO3.H2O/c9-7-5-3-1-2-4-6(5)10-8-11-7;/h1-4H;1H2" 7440-69-9 "InChI=1S/C15H14N2O4/c18-14(16-8-11-4-3-7-20-11)9-17-12-5-1-2-6-13(12)21-10-15(17)19/h1-7H,8-10H2,(H,16,18)" InChI C1C(=O)N(C2=CC=CC=C2O1)CC(=O)NCC3=CC=CO3 SMILES C15H14N2O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID758041"> 35 4 PipelinePilot 1 73.597 3 3 286.28265 71.78 0.65 "N-(furan-2-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide" PubChem Compound 758041 "N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine" 120014-06-4 DB00845 DrugBank "InChI=1/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+" InChI SMILES CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=CC=CC=C3N=C2C=C1NC1=CC=C(Cl)C=C1 C27H22Cl2N4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00845"> 55 140.686 39.98 4 473.396 PipelinePilot 5 4 7.137 1 Clofazimine Gamma-aminobutyric-acid receptor subunit alpha-1 Gamma-aminobutyric-acid receptor subunit alpha-1 UniProtKB P14867 DB01595 DrugBank SMILES [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01595"> 4 3 PipelinePilot 1 87.28 77.435 2.195 281.2661 2 32 InChI "InChI=1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)/f/h17H" "7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one" Nitrazepam 146-22-5 C15H11N3O3 InChI "InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" Cationic trypsin Cationic trypsin P00760 UniProtKB SMILES NCC1=CC=CC=C1 Benzylamine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02464"> 34.531 26.02 17 PipelinePilot 107.1531 1 1 1 1 0.935 C7H9N DrugBank DB02464 UniProtKB P35031 Trypsin-1 Trypsin-1 phenylmethanamine 100-46-9 InChI "InChI=1S/C23H20N4O2/c24-21-18-13-15(11-12-19(18)26-23(25)27-21)14-29-22(28)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20H,14H2,(H4,24,25,26,27)" SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)OCC3=CC4=C(C=C3)N=C(N=C4N)N <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3008594"> 113.819 6 PipelinePilot 384.4305 104.11 4 6 49 2 3.923 PubChem Compound 3008594 C23H20N4O2 "(2,4-diaminoquinazolin-6-yl)methyl 2,2-diphenylacetate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7686398"> 3 345.82 2 4.133 44 94.449 7 1 55.4 PipelinePilot 2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-methylpropyl)acetamide "InChI=1S/C19H20ClNO3/c1-13(2)11-21-18(22)12-24-17-9-5-15(6-10-17)19(23)14-3-7-16(20)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,21,22)" InChI SMILES CC(C)CNC(=O)COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl 7686398 PubChem Compound C19H20ClNO3 D(2) dopamine receptor D(2) dopamine receptor P14416 UniProtKB SMILES CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00805"> 298.3828 PipelinePilot 89.389 3 1 5 44 2.346 5 50.28 DB00805 DrugBank D(1A) dopamine receptor UniProtKB P21728 D(1A) dopamine receptor 5-hydroxytryptamine 2B receptor 5-hydroxytryptamine 2B receptor UniProtKB P41595 5-hydroxytryptamine 2A receptor 5-hydroxytryptamine 2A receptor UniProtKB P28223 4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine C17H22N4O P28335 UniProtKB 5-hydroxytryptamine 2C receptor 5-hydroxytryptamine 2C receptor Sodium-dependent serotonin transporter Sodium-dependent serotonin transporter UniProtKB P31645 "InChI=1/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)/f/h18H" InChI Minaprine 25905-77-5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID816762"> 4 PipelinePilot 66.62 3 103.466 2 330.5074 0 7.133 44 "InChI=1S/C19H22OS2/c1-11-7-14(4)18(15(5)8-11)22-19(21)16-9-12(2)17(20-6)13(3)10-16/h7-10H,1-6H3" InChI CC1=CC(=C(C(=C1)C)SC(=S)C2=CC(=C(C(=C2)C)OC)C)C SMILES C19H22OS2 816762 PubChem Compound "(2,4,6-trimethylphenyl) 4-methoxy-3,5-dimethylbenzenecarbodithioate" PubChem Compound 9905089 "(10R,13S,17S)-4,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one" C20H30O3 "InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12?,13?,14?,18-,19+,20+/m1/s1" InChI CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4(C)O)C)O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9905089"> 4 3.14 318.4504 90.747 53 2 57.53 3 0 PipelinePilot Phenmetrazine InChI "InChI=1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3" Amine oxidase [flavin-containing] A Amine oxidase [flavin-containing] A Tryptophan metabolism map00220 KEGG http://www.genome.jp/kegg/pathway/map/map00220.html P21397 UniProtKB 3-methyl-2-phenylmorpholine 134-49-6 CC1NCCOC1C1=CC=CC=C1 SMILES Sodium-dependent noradrenaline transporter Sodium-dependent noradrenaline transporter UniProtKB P23975 DB00830 DrugBank C11H15NO <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00830"> 28 1 177.2429 2 PipelinePilot 21.26 1.461 52.468 2 1 Carprofen P35354 UniProtKB Prostaglandin G/H synthase 2 Prostaglandin G/H synthase 2 http://www.genome.jp/kegg/pathway/map/map00590.html Prostaglandin and leukotriene metabolism DrugBank DB00821 InChI "InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/f/h18H" 2-(6-chloro-9H-carbazol-2-yl)propanoic acid SMILES CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00821"> 2 PipelinePilot 2 31 2 3 74.159 53.09 273.714 4.114 C15H12ClNO2 53716-49-7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2905508"> 469.57797 6.667 123.58 4 PipelinePilot 5 137.962 2 52 6 "N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide" C26H19N3O2S2 PubChem Compound 2905508 "InChI=1S/C26H19N3O2S2/c1-31-22-15-18-7-3-2-6-17(18)14-20(22)24(30)29-26(32)27-19-12-10-16(11-13-19)25-28-21-8-4-5-9-23(21)33-25/h2-15H,1H3,(H2,27,29,30,32)" InChI COC1=CC2=CC=CC=C2C=C1C(=O)NC(=S)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5S4 SMILES "InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3" InChI C14H19NO2 Methylphenidate methyl 2-phenyl-2-piperidin-2-ylacetate 113-45-1 DrugBank DB00422 SMILES COC(=O)C(C1CCCCN1)C1=CC=CC=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00422"> 38.33 2.18 66.727 36 3 PipelinePilot 1 2 233.3062 4 7416-34-4 CCC1=C(C)NC2=C1C(=O)C(CC2)CN1CCOCC1 SMILES InChI "InChI=1/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01618"> 44 3 PipelinePilot 276.374 80.544 3 3 2.14 45.33 1 Molindone "3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one" C16H24N2O2 DB01618 DrugBank Dexfenfluramine 3239-44-9 DB01191 DrugBank InChI "InChI=1/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine CCNC(C)CC1=CC(=CC=C1)C(F)(F)F SMILES C12H16F3N 5-hydroxytryptamine 1B receptor 5-hydroxytryptamine 1B receptor P28222 UniProtKB <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01191"> 59.2 1 3.357 12.03 1 231.2573 PipelinePilot 1 32 5 "(3,4-dichloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone" C13H11Cl2NO2S PubChem Compound 831448 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID831448"> 316.20294 57.78 3.413 0 30 3 78.278 PipelinePilot 2 1 InChI "InChI=1S/C13H11Cl2NO2S/c14-8-2-1-3-9-10(8)11(15)12(19-9)13(17)16-4-6-18-7-5-16/h1-3H,4-7H2" SMILES C1COCCN1C(=O)C2=C(C3=C(S2)C=CC=C3Cl)Cl DB00658 DrugBank InChI "InChI=1/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2" NCC=C.ClCC1CO1 SMILES 60-40-2 C6H12ClNO <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00658"> 1 2 38.54 PipelinePilot 1 2 149.619 39.138 0.532 21 Sevelamer 2-(chloromethyl)oxirane; prop-2-en-1-amine 743200 PubChem Compound C15H20N2O3S InChI "InChI=1S/C15H20N2O3S/c1-8(2)20-14(18)12-10(4)17(5)15(19)16-13(12)11-7-6-9(3)21-11/h6-8,13H,1-5H3,(H,16,19)/t13-/m0/s1" CC1=CC=C(S1)C2C(=C(N(C(=O)N2)C)C)C(=O)OC(C)C SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID743200"> PipelinePilot 308.3959 1.989 41 1 2 4 3 84.347 86.88 "propan-2-yl (6R)-3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00382"> 3 2 0 198.2637 1 38.9 2.79 29 61.738 PipelinePilot C13H14N2 Tacrine InChI "InChI=1/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/f/h14H2" Acetylcholinesterase Acetylcholinesterase UniProtKB P22303 http://www.genome.jp/kegg/pathway/map/map00564.html KEGG map00564 Glycerophospholipid metabolism "1,2,3,4-tetrahydroacridin-9-amine" NC1=C2CCCCC2=NC2=CC=CC=C12 SMILES DrugBank DB00382 321-64-2 C15H15FN2O2S "(2R)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1246141"> 3 79.326 3 PipelinePilot 306.3552 2.578 79.45 36 3 1 "InChI=1S/C15H15FN2O2S/c1-9-13(10-4-6-11(16)7-5-10)17-15(21-9)18-14(19)12-3-2-8-20-12/h4-7,12H,2-3,8H2,1H3,(H,17,18,19)/t12-/m1/s1" InChI CC1=C(N=C(S1)NC(=O)C2CCCO2)C3=CC=C(C=C3)F SMILES PubChem Compound 1246141 Isobutylbenzene DrugBank DB04078 Not Available <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04078"> 0 PipelinePilot 134.2182 2 1 24 0.0 0 44.849 3.48 C10H14 2-methylpropylbenzene InChI "InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" CC(C)CC1=CC=CC=C1 SMILES Kappa-type opioid receptor UniProtKB P41145 Kappa-type opioid receptor CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35 SMILES 57-27-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00295"> 40 4 285.3377 1.412 2 79.834 5 52.93 0 PipelinePilot Morphine "(5&alpha;,6&alpha;)-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol" C17H19NO3 "InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1" InChI Mu-type opioid receptor P35372 UniProtKB Mu-type opioid receptor Delta-type opioid receptor Delta-type opioid receptor P41143 UniProtKB DB00295 DrugBank 9539137 PubChem Compound C22H26N2O4 "InChI=1S/C22H26N2O4/c1-4-17-8-10-18(11-9-17)23-20(26)14-28-21(27)13-12-19(25)24-22-15(2)6-5-7-16(22)3/h5-11H,4,12-14H2,1-3H3,(H,23,26)(H,24,25)" InChI SMILES CCC1=CC=C(C=C1)NC(=O)COC(=O)CCC(=O)NC2=C(C=CC=C2C)C "[2-(4-ethylanilino)-2-oxoethyl] 4-(2,6-dimethylanilino)-4-oxobutanoate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9539137"> PipelinePilot 107.108 54 84.5 2 2 9 4 382.45285 3.572 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00347"> 0 0.488 33.199 1 143.1406 0 3 19 46.61 PipelinePilot "3,5,5-trimethyl-1,3-oxazolidine-2,4-dione" Trimethadione SMILES CN1C(=O)OC(C)(C)C1=O C6H9NO3 127-48-0 Voltage-dependent T-type calcium channel subunit alpha-1G Voltage-dependent T-type calcium channel subunit alpha-1G O43497 UniProtKB InChI InChI=1/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3 DrugBank DB00347 "1,8-dihydroxyanthracene-9,10-dione" DrugBank DB04816 "InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H" InChI OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O SMILES C14H8O4 60628-96-8 Danthron <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04816"> 3 2.324 240.2109 26 PipelinePilot 0 64.539 4 2 74.6 "InChI=1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2" InChI 92-62-6 C13H11N3 "acridine-3,6-diamine" Proflavine SMILES NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1 DB01123 DrugBank Prothrombin UniProtKB P00734 Prothrombin <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01123"> 0 1.86 65.458 27 3 64.92 2 209.2465 PipelinePilot 3 InChI "InChI=1S/C23H23NO6/c1-3-13-29-19-11-9-16(14-20(19)28-4-2)10-12-21(25)30-15-24-22(26)17-7-5-6-8-18(17)23(24)27/h5-12,14H,3-4,13,15H2,1-2H3/b12-10+" CCCOC1=C(C=C(C=C1)C=CC(=O)OCN2C(=O)C3=CC=CC=C3C2=O)OCC SMILES PubChem Compound 5813450 C23H23NO6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5813450"> 0 PipelinePilot 4.004 409.43182 110.907 53 6 3 10 82.14 "(1,3-dioxoisoindol-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate" C9H10N4O2S2 DrugBank DB00576 "4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide" "InChI=1/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)/f/h13H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00576"> 5 2 2 270.331 27 0.305 3 68.873 134.58 PipelinePilot 144-82-1 SMILES CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 Sulfamethizole CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00712"> 67.292 3 31 1 PipelinePilot 2 3.68 37.29 2 244.2609 C15H13FO2 DrugBank DB00712 5104-49-4 2-(3-fluoro-4-phenylphenyl)propanoic acid Flurbiprofen InChI "InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/f/h17H" Guaifenesin 23031-25-6 C10H14O4 DrugBank DB00874 "InChI=1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3" InChI COC1=CC=CC=C1OCC(O)CO SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00874"> 58.92 2 PipelinePilot 4 0.747 1 28 5 51.239 198.2158 "3-(2-methoxyphenoxy)propane-1,2-diol" "InChI=1S/C23H36N4O2/c1-3-4-5-6-7-8-9-10-11-14-29-20-13-12-18(16-21(20)28-2)15-19-17-26-23(25)27-22(19)24/h12-13,16-17H,3-11,14-15H2,1-2H3,(H4,24,25,26,27)" InChI CCCCCCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC SMILES "5-[(3-methoxy-4-undecoxyphenyl)methyl]pyrimidine-2,4-diamine" 463118 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID463118"> 2 6 400.55753 96.28 2 65 14 6.082 121.126 PipelinePilot C23H36N4O2 NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1 SMILES "InChI=1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/f/h16H2" InChI P35368 UniProtKB Alpha-1B adrenergic receptor Alpha-1B adrenergic receptor DB00745 DrugBank 2-[di(phenyl)methylsulfinyl]acetamide 68693-11-8 C15H15NO2S Modafinil <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00745"> 79.37 5 2 77.36 34 2 1.733 273.35 1 PipelinePilot C6H8O8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03603"> 161.17 208.1229 0 PipelinePilot 5 -5.633 22 30.697 4 8 87-73-0 "2,3,4,5-tetrahydroxyhexanedioic acid" DB03603 DrugBank Glucarate "InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/fC6H8O8/q-2" InChI OC(C(O)C(O)C([O-])=O)C(O)C([O-])=O SMILES 4274961 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4274961"> 82.91 3 PipelinePilot 2.359 291.3654 77.884 1 2 4 37 C15H17NO3S "InChI=1S/C15H17NO3S/c1-9-3-4-11(10(2)7-9)15-6-5-13(17)16(15)12(8-20-15)14(18)19/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,19)" InChI CC1=CC(=C(C=C1)C23CCC(=O)N2C(CS3)C(=O)O)C SMILES "7a-(2,4-dimethylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2193227"> 425.5438 3 3 103.71 7 4.608 57 4 PipelinePilot 123.642 "(4S)-4-(3-methoxy-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide" 2193227 PubChem Compound InChI "InChI=1S/C23H27N3O3S/c1-5-13-29-21-17(7-6-8-18(21)28-4)20-19(15(3)24-23(30)26-20)22(27)25-16-11-9-14(2)10-12-16/h6-12,20H,5,13H2,1-4H3,(H,25,27)(H2,24,26,30)/t20-/m0/s1" CCCOC1=C(C=CC=C1OC)C2C(=C(NC(=S)N2)C)C(=O)NC3=CC=C(C=C3)C SMILES C23H27N3O3S 57-53-4 Gamma-aminobutyric-acid receptor subunit alpha-5 P31644 UniProtKB Gamma-aminobutyric-acid receptor subunit alpha-5 InChI "InChI=1/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)/f/h10-11H2" DB00371 DrugBank C9H18N2O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00371"> 104.64 218.2502 33 0 2 PipelinePilot 1.267 8 53.036 4 P34903 UniProtKB Gamma-aminobutyric-acid receptor subunit alpha-3 Gamma-aminobutyric-acid receptor subunit alpha-3 Gamma-aminobutyric-acid receptor subunit alpha-4 Gamma-aminobutyric-acid receptor subunit alpha-4 P48169 UniProtKB Gamma-aminobutyric-acid receptor subunit alpha-6 UniProtKB Q16445 Gamma-aminobutyric-acid receptor subunit alpha-6 Gamma-aminobutyric-acid receptor subunit alpha-2 Gamma-aminobutyric-acid receptor subunit alpha-2 P47869 UniProtKB [2-(carbamoyloxymethyl)-2-methylpentyl] carbamate SMILES CCCC(C)(COC(N)=O)COC(N)=O Meprobamate C20H24ClN3S Prochlorperazine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00433"> 4.697 PipelinePilot 4 49 4 4 0 373.943 109.806 35.02 DrugBank DB00433 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 SMILES 58-38-8 InChI "InChI=1/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3" Bretylium InChI "InChI=1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1" Sodium/potassium-transporting ATPase alpha-1 chain UniProtKB P05023 Sodium/potassium-transporting ATPase alpha-1 chain CC[N+](C)(C)CC1=CC=CC=C1Br SMILES DrugBank DB01158 (2-bromophenyl)methyl-ethyl-dimethylazanium UniProtKB P08588 Beta-1 adrenergic receptor Beta-1 adrenergic receptor 59-41-6 Beta-2 adrenergic receptor P07550 UniProtKB Beta-2 adrenergic receptor C11H17BrN <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01158"> 59.77 0.0 0 1.646 30 PipelinePilot 0 243.163 3 1 C10H17NO2 "InChI=1/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/f/h11H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01107"> 46.17 30 2 1 2 50.25 183.2475 1 1.473 PipelinePilot 125-64-4 Methyprylon "3,3-diethyl-5-methylpiperidine-2,4-dione" DrugBank DB01107 SMILES CCC1(CC)C(=O)NCC(C)C1=O C15H18N2O3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID964706"> 4 4 3 2 39 PipelinePilot 306.38 86.362 102.68 2.318 "InChI=1S/C15H18N2O3S/c1-4-20-12-7-10(5-6-11(12)19)14-13(9(3)18)8(2)16-15(21)17-14/h5-7,14,19H,4H2,1-3H3,(H2,16,17,21)/t14-/m0/s1" InChI CCOC1=C(C=CC(=C1)C2C(=C(NC(=S)N2)C)C(=O)C)O SMILES "1-[(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone" PubChem Compound 964706 pyrazine-2-sulfonic acid InChI "InChI=1S/C4H4N2O3S/c7-10(8,9)4-3-5-1-2-6-4/h1-3H,(H,7,8,9)" C1=CN=C(C=N1)S(=O)(=O)O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID409807"> PipelinePilot 1 1 -0.6 32.393 160.15115 88.53 1 5 14 409807 PubChem Compound C4H4N2O3S "2-(1H-indol-3-yl)-N,N-dimethylethanamine" 5-hydroxytryptamine 6 receptor P50406 UniProtKB 5-hydroxytryptamine 6 receptor <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01488"> 19.03 188.2688 2.518 PipelinePilot 1 1 3 60.441 2 30 "InChI=1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3" InChI SMILES CN(C)CCC1=CNC2=CC=CC=C12 C12H16N2 DrugBank DB01488 Dimethyltryptamine 61-50-7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8068139"> 410.46295 84.94 56 5 2.506 PipelinePilot 1 3 110.806 8 benzyl 2-[(2S)-3-oxo-1-(4-propan-2-yloxybenzoyl)piperazin-2-yl]acetate C23H26N2O5 8068139 PubChem Compound "InChI=1S/C23H26N2O5/c1-16(2)30-19-10-8-18(9-11-19)23(28)25-13-12-24-22(27)20(25)14-21(26)29-15-17-6-4-3-5-7-17/h3-11,16,20H,12-15H2,1-2H3,(H,24,27)/t20-/m0/s1" InChI SMILES CC(C)OC1=CC=C(C=C1)C(=O)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00404"> 35 3.513 4 308.765 88.559 PipelinePilot 0 1 3 43.07 Alprazolam C17H13ClN4 InChI "InChI=1/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" DrugBank DB00404 CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 SMILES 28981-97-7 PubChem Compound 7890791 "InChI=1S/C20H24N2O6S/c1-3-4-5-14-6-8-15(9-7-14)22-19(23)13-28-20(24)17-12-16(29(21,25)26)10-11-18(17)27-2/h6-12H,3-5,13H2,1-2H3,(H,22,23)(H2,21,25,26)" InChI CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC SMILES C20H24N2O6S [2-(4-butylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7890791"> 2 6 420.47937 10 107.631 133.17 PipelinePilot 53 2.865 2 InChI "InChI=1S/C19H21N3O6S/c1-20-19(24)13-3-5-14(6-4-13)22-18(23)12-21-29(25,26)15-7-8-16-17(11-15)28-10-2-9-27-16/h3-8,11,21H,2,9-10,12H2,1H3,(H,20,24)(H,22,23)" CNC(=O)C1=CC=C(C=C1)NC(=O)CNS(=O)(=O)C2=CC3=C(C=C2)OCCCO3 SMILES 9531454 PubChem Compound C19H21N3O6S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9531454"> 419.45154 3 6 3 0.433 6 PipelinePilot 50 104.993 131.21 "4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-8-ylsulfonylamino)acetyl]amino]-N-methylbenzamide" InChI=1S/C11H7NS/c1-2-4-10-8(3-1)7-9-5-6-13-11(9)12-10/h1-7H InChI C1=CC=C2C(=C1)C=C3C=CSC3=N2 SMILES C11H7NS "thieno[2,3-b]quinoline" 603954 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID603954"> 3 3.077 185.24498 0 1 20 55.089 0 PipelinePilot 41.13 UniProtKB P35348 Alpha-1A adrenergic receptor Alpha-1A adrenergic receptor <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01365"> 3 1 163.2594 PipelinePilot 29 2.271 1 12.03 1 53.116 CNC(C)(C)CC1=CC=CC=C1 SMILES DB01365 DrugBank Mephentermine 100-92-5 "InChI=1/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3" InChI "N,2-dimethyl-1-phenylpropan-2-amine" C11H17N 802704 PubChem Compound (2-methylquinolin-8-yl) benzoate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID802704"> 3.73 263.29062 33 3 PipelinePilot 3 39.19 75.875 3 0 InChI "InChI=1S/C17H13NO2/c1-12-10-11-13-8-5-9-15(16(13)18-12)20-17(19)14-6-3-2-4-7-14/h2-11H,1H3" SMILES CC1=NC2=C(C=CC=C2OC(=O)C3=CC=CC=C3)C=C1 C17H13NO2 414093 PubChem Compound N-butyl-5-chloropentan-1-amine InChI "InChI=1S/C9H20ClN/c1-2-3-8-11-9-6-4-5-7-10/h11H,2-9H2,1H3" SMILES CCCCNCCCCCCl <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID414093"> 2.876 1 12.03 31 0 8 PipelinePilot 1 52.02 177.7148 C9H20ClN "1-ethyl-1,4-diazepane" InChI "InChI=1S/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3" CCN1CCCNCC1 SMILES C7H16N2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7577538"> 15.27 128.21535 1 25 2 0.152 PipelinePilot 40.356 1 1 7577538 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID132069"> 95.58 33 4 PipelinePilot 4 2 4 258.27255 1.74 72.833 "4-[(2,5-dihydroxyphenyl)methylamino]benzamide" "InChI=1S/C14H14N2O3/c15-14(19)9-1-3-11(4-2-9)16-8-10-7-12(17)5-6-13(10)18/h1-7,16-18H,8H2,(H2,15,19)" InChI SMILES C1=CC(=CC=C1C(=O)N)NCC2=C(C=CC(=C2)O)O PubChem Compound 132069 C14H14N2O3 "InChI=1S/C9H11NO4/c1-5(11)9(6(2)12)10-7(13)3-4-8(10)14/h11H,3-4H2,1-2H3/b9-5-" InChI CC(=C(C(=O)C)N1C(=O)CCC1=O)O SMILES 691298 PubChem Compound "1-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]pyrrolidine-2,5-dione" C9H11NO4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID691298"> 49.236 1 25 -0.88 PipelinePilot 74.67 2 4 197.18794 1 "InChI=1S/C30H35N3O3/c1-4-33-26-10-8-7-9-24(26)25-19-22(11-13-27(25)33)21-31-15-17-32(18-16-31)30(34)23-12-14-28(35-5-2)29(20-23)36-6-3/h7-14,19-20H,4-6,15-18,21H2,1-3H3" InChI SMILES CCN1C2=C(C=C(C=C2)CN3CCN(CC3)C(=O)C4=CC(=C(C=C4)OCC)OCC)C5=CC=CC=C51 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6734410"> 71 0 4 485.6172 5 8 5.497 46.94 PipelinePilot 144.576 PubChem Compound 6734410 "(3,4-diethoxyphenyl)-[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methanone" C30H35N3O3 InChI "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14?,15?,16-,18?,19-,20-,21-/m0/s1" CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5320346"> 1.283 97.474 3 56 5 362.4599 4 94.83 PipelinePilot 2 C21H30O5 "(10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one" 5320346 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00126"> 4 1 35.501 PipelinePilot 107.22 176.1241 2 6 20 -1.36 Prolyl 3-hydroxylase 2 Prolyl 3-hydroxylase 2 Q8IVL5 UniProtKB UniProtKB P29736 Myrosinase MA1 Myrosinase MA1 VitaminC Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 Lysine degradation http://www.genome.jp/kegg/pathway/map/map00310.html O00469 UniProtKB Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 Egl nine homolog 3 Egl nine homolog 3 UniProtKB Q9H6Z9 Hyaluronate lyase Hyaluronate lyase Q54873 UniProtKB Peptidyl-glycine alpha-amidating monooxygenase Peptidyl-glycine alpha-amidating monooxygenase UniProtKB P19021 C6H8O6 Trimethyllysine dioxygenase, mitochondrial Lysine degradation http://www.genome.jp/kegg/pathway/map/map00310.html UniProtKB Q9NVH6 Trimethyllysine dioxygenase, mitochondrial Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2 UniProtKB Q6NS38 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2 O14832 UniProtKB Phytanoyl-CoA dioxygenase, peroxisomal Phytanoyl-CoA dioxygenase, peroxisomal 50-81-7 UniProtKB O60568 Procollagen-lysine,2-oxoglutarate 5-dioxygenase 3 http://www.genome.jp/kegg/pathway/map/map00310.html Lysine degradation Procollagen-lysine,2-oxoglutarate 5-dioxygenase 3 Q32P28 UniProtKB Prolyl 3-hydroxylase 1 Prolyl 3-hydroxylase 1 Dopamine beta-hydroxylase UniProtKB P09172 Dopamine beta-hydroxylase KEGG map00350 Tyrosine metabolism http://www.genome.jp/kegg/pathway/map/map00350.html Egl nine homolog 2 Egl nine homolog 2 Q96KS0 UniProtKB map00330 KEGG Arginine and proline metabolism http://www.genome.jp/kegg/pathway/map/map00330.html Prolyl 4-hydroxylase subunit alpha-1 P13674 UniProtKB Prolyl 4-hydroxylase subunit alpha-1 Prolyl 3-hydroxylase 3 Prolyl 3-hydroxylase 3 Q8IVL6 UniProtKB Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 Q96Q83 UniProtKB Q9UHI7 UniProtKB Solute carrier family 23 member 1 Solute carrier family 23 member 1 OCC(O)C1OC(O)=C(O)C1=O SMILES UniProtKB Q9GZT9 Egl nine homolog 1 Egl nine homolog 1 Gamma-butyrobetaine dioxygenase Gamma-butyrobetaine dioxygenase UniProtKB O75936 http://www.genome.jp/kegg/pathway/map/map00310.html Lysine degradation InChI "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1" Pentose and glucuronate interconversions http://www.genome.jp/kegg/pathway/map/map00040.html KEGG map00040 Xylose isomerase P24300 UniProtKB Xylose isomerase "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one" DrugBank DB00126 Carbonic anhydrase 2 KEGG map00910 http://www.genome.jp/kegg/pathway/map/map00910.html Nitrogen metabolism P00918 UniProtKB Carbonic anhydrase 2 C12H14N2O2S 5-dimethylaminonaphthalene-1-sulfonamide InChI "InChI=1/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)/f/h13H2" SMILES CN(C)C1=CC=CC2=C1C=CC=C2S(N)(=O)=O Dansylamide DrugBank DB02866 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02866"> 250.317 1.605 3 71.78 69.094 1 31 PipelinePilot 2 2 Not Available DrugBank DB01230 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01230"> 4 45.511 1.26 PipelinePilot 64.67 176.172 1 2 1 21 "InChI=1/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/f/h10H2" InChI NC1=NC(=O)C(O1)C1=CC=CC=C1 SMILES 120511-73-1 Pemoline C9H8N2O2 "2-amino-5-phenyl-1,3-oxazol-4-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03776"> 1 -0.371 17.913 PipelinePilot 0 2 1 11 74.0785 37.29 629-62-9 C3H6O2 (2S)-2-hydroxypropanal Lactaldehyde DB03776 DrugBank InChI "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1" CC(O)C=O SMILES C6H15NOS <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID427878"> 71.55 24 PipelinePilot 4 0 3 0.181 2 149.2544 42.265 427878 PubChem Compound 2-amino-3-propan-2-ylsulfanylpropan-1-ol "InChI=1S/C6H15NOS/c1-5(2)9-4-6(7)3-8/h5-6,8H,3-4,7H2,1-2H3" InChI CC(C)SCC(CO)N SMILES "InChI=1S/C7H13BrO2/c1-3-10-7(9)6(2)4-5-8/h6H,3-5H2,1-2H3/t6-/m1/s1" InChI SMILES CCOC(=O)C(C)CCBr 642307 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID642307"> 23 2.078 209.08092 0 PipelinePilot 2 0 5 43.926 26.3 C7H13BrO2 ethyl (2R)-4-bromo-2-methylbutanoate DB00672 DrugBank "InChI=1/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)/f/h12-13H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00672"> 2.058 2 65.432 4 276.74 83.65 30 3 1 PipelinePilot C10H13ClN2O3S SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1 Chlorpropamide 1-(4-chlorophenyl)sulfonyl-3-propylurea 94-20-2 PubChem Compound 2046832 "InChI=1S/C24H24N4O2S/c1-17(2)20-12-6-7-13-21(20)25-22(29)16-31-24-27-26-23(18-9-4-3-5-10-18)28(24)15-19-11-8-14-30-19/h3-14,17H,15-16H2,1-2H3,(H,25,29)" InChI CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CC=C4 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2046832"> 5.004 PipelinePilot 124.744 55 4 1 8 432.53796 98.25 4 "2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide" C24H24N4O2S 4179918 PubChem Compound C7H10N2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4179918"> 21 40.467 1 0.695 154.1665 1 PipelinePilot 3 55.12 3 "InChI=1S/C7H10N2O2/c1-6-4-8-9(5-6)3-2-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)" InChI CC1=CN(N=C1)CCC(=O)O SMILES 3-(4-methylpyrazol-1-yl)propanoic acid C7H6O7 InChI "InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)" C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID374"> PipelinePilot 5 -0.46 128.97 3 20 40.651 202.11835 0 7 374 PubChem Compound "4-oxobut-2-ene-1,2,4-tricarboxylic acid" 28113 PubChem Compound C19H25NO3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID28113"> 91.119 6 49.77 315.4067 48 4 PipelinePilot 1 2 2.991 (1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-phenylhex-3-ynoate InChI "InChI=1S/C19H25NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h4-8,15,17,22H,10-11,13-14H2,1-3H3" CC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O SMILES Kaempherol DrugBank DB01852 "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one" 520-18-3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01852"> PipelinePilot 4 3 1.872 6 73.734 31 1 286.2363 107.22 C15H10O6 "InChI=1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" InChI SMILES OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 "2,4-diamino-6-(4-nitrophenyl)-8H-pteridin-7-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5385076"> 8 31 2 299.24496 3 165.1 3 PipelinePilot 79.388 0.729 C12H9N7O3 PubChem Compound 5385076 InChI "InChI=1S/C12H9N7O3/c13-9-8-10(18-12(14)16-9)17-11(20)7(15-8)5-1-3-6(4-2-5)19(21)22/h1-4H,(H5,13,14,16,17,18,20)" C1=CC(=CC=C1C2=NC3=C(NC2=O)N=C(N=C3N)N)[N+](=O)[O-] SMILES "InChI=1S/C21H28N6O2/c1-4-25-12-14-26(15-13-25)20-22-18-17(19(28)24(3)21(29)23(18)2)27(20)11-10-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3" InChI SMILES CCN1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C C21H28N6O2 PubChem Compound 3159077 "8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-phenethylpurine-2,6-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3159077"> 2.194 5 57 PipelinePilot 396.48602 5 4 0 64.92 112.281 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1910916"> 261.2732 1 68.71 0 34 7 PipelinePilot 5 2.132 76.39 ethyl (3R)-3-cyano-3-(4-ethoxyphenyl)-2-oxopropanoate 1910916 PubChem Compound C14H15NO4 InChI "InChI=1S/C14H15NO4/c1-3-18-11-7-5-10(6-8-11)12(9-15)13(16)14(17)19-4-2/h5-8,12H,3-4H2,1-2H3/t12-/m0/s1" SMILES CCOC1=CC=C(C=C1)C(C#N)C(=O)C(=O)OCC P50120 UniProtKB Retinol-binding protein II, cellular Retinol-binding protein II, cellular Retinoid-binding protein 7 Q96R05 UniProtKB Retinoid-binding protein 7 DrugBank DB00162 Aldehyde dehydrogenase 1A3 P47895 UniProtKB KEGG map00360 http://www.genome.jp/kegg/pathway/map/map00360.html Phenylalanine metabolism Tyrosine metabolism http://www.genome.jp/kegg/pathway/map/map00350.html http://www.genome.jp/kegg/pathway/map/map00340.html Histidine metabolism map00340 KEGG http://www.genome.jp/kegg/pathway/map/map00010.html Glycolysis / Gluconeogenesis KEGG map00010 Aldehyde dehydrogenase 1A3 C20H30O Short-chain dehydrogenase/reductase 3 O75911 UniProtKB Short-chain dehydrogenase/reductase 3 Retinol dehydrogenase 14 Q9HBH5 UniProtKB Retinol dehydrogenase 14 Lecithin retinol acyltransferase O95237 UniProtKB Lecithin retinol acyltransferase 68-26-8 KEGG map00830 Retinol metabolism http://www.genome.jp/kegg/pathway/map/map00830.html 11-cis retinol dehydrogenase 11-cis retinol dehydrogenase UniProtKB Q92781 CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO SMILES Retinol dehydrogenase 12 UniProtKB Q96NR8 Retinol dehydrogenase 12 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00162"> 286.4516 1 97.923 5 5.316 20.23 1 51 1 PipelinePilot Retinal dehydrogenase 2 http://www.genome.jp/kegg/pathway/map/map00830.html Retinol metabolism Retinal dehydrogenase 2 UniProtKB O94788 UniProtKB P82980 Retinol-binding protein III, cellular Retinol-binding protein III, cellular VitaminA Retinol-binding protein I, cellular P09455 UniProtKB Retinol-binding protein I, cellular All-trans-retinol 13,14-reductase All-trans-retinol 13,14-reductase UniProtKB Q6NUM9 UniProtKB Q9BTZ2 Dehydrogenase/reductase SDR family member 4 http://www.genome.jp/kegg/pathway/map/map00590.html Prostaglandin and leukotriene metabolism Dehydrogenase/reductase SDR family member 4 Retinol dehydrogenase 11 Retinol dehydrogenase 11 UniProtKB Q8TC12 Retinal dehydrogenase 1 Retinol metabolism http://www.genome.jp/kegg/pathway/map/map00830.html Retinal dehydrogenase 1 UniProtKB P00352 "3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol" InChI "InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3" 6079147 PubChem Compound "InChI=1S/C23H15ClFN3OS2/c1-27-18-7-2-3-8-19(18)30-22(27)20-21(29)28(17-11-9-15(25)10-12-17)23(31-20)26-16-6-4-5-14(24)13-16/h2-13H,1H3/b22-20-,26-23?" InChI CN1C2=CC=CC=C2SC1=C3C(=O)N(C(=NC4=CC(=CC=C4)Cl)S3)C5=CC=C(C=C5)F SMILES "(5Z)-2-(3-chlorophenyl)imino-3-(4-fluorophenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6079147"> 0 467.9661 127.091 46 5 86.51 PipelinePilot 2 7.096 5 C23H15ClFN3OS2 InChI "InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)13-15-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)" CC(C)(C)OC(=O)NOCC1=CC=CC=C1 SMILES 736159 PubChem Compound tert-butyl N-phenylmethoxycarbamate C12H17NO3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID736159"> 3 33 47.56 223.26828 2.377 1 5 1 61.021 PipelinePilot PubChem Compound 3127414 InChI "InChI=1S/C17H18N2O4S/c1-9-15(10(2)20)16(19-14(21)8-24-17(19)18-9)12-6-5-11(22-3)7-13(12)23-4/h5-7,16H,8H2,1-4H3" SMILES CC1=C(C(N2C(=O)CSC2=N1)C3=C(C=C(C=C3)OC)OC)C(=O)C <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3127414"> 3 0 346.40082 4 6 PipelinePilot 42 92.847 93.5 2.049 C17H18N2O4S "6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one" C10H17F2N5S "InChI=1S/C10H17F2N5S/c1-4-13-8-15-9(14-5-6(2)3)17-10(16-8)18-7(11)12/h6-7H,4-5H2,1-3H3,(H2,13,14,15,16,17)" InChI CCNC1=NC(=NC(=N1)SC(F)F)NCC(C)C SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID190511"> 70.589 88.03 277.33728 2 1 PipelinePilot 7 6 35 3.085 190511 PubChem Compound "6-(difluoromethylsulfanyl)-4-N-ethyl-2-N-(2-methylpropyl)-1,3,5-triazine-2,4-diamine" "2-(6,8-dichloroquinazolin-4-yl)oxy-N-(methylcarbamoyl)acetamide" "InChI=1S/C12H10Cl2N4O3/c1-15-12(20)18-9(19)4-21-11-7-2-6(13)3-8(14)10(7)16-5-17-11/h2-3,5H,4H2,1H3,(H2,15,18,19,20)" InChI SMILES CNC(=O)NC(=O)COC1=NC=NC2=C(C=C(C=C21)Cl)Cl <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2634455"> 2 2 3 31 2.079 5 PipelinePilot 329.1388 76.264 93.21 C12H10Cl2N4O3 2634455 PubChem Compound DB02660 DrugBank Filaminast COC1=CC=C(C=C1OC1CCCC1)C(C)=NOC(N)=O SMILES UniProtKB Q07343 Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html cAMP-specific 3,5-cyclic phosphodiesterase 4B cAMP-specific 3,5-cyclic phosphodiesterase 4B 141184-34-1 C15H20N2O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02660"> 83.13 6 41 292.3303 77.718 PipelinePilot 5 2.619 1 2 [1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] carbamate "InChI=1/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+/f/h16H2" InChI C17H19N5O2S "InChI=1S/C17H19N5O2S/c1-11-5-7-13(8-6-11)10-19-16(23)12(2)25-17-21-20-15(22(17)18)14-4-3-9-24-14/h3-9,12H,10,18H2,1-2H3,(H,19,23)/t12-/m0/s1" InChI CC1=CC=C(C=C1)CNC(=O)C(C)SC2=NN=C(N2N)C3=CC=CO3 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8548235"> PipelinePilot 6 5 2.719 44 124.27 3 100.047 2 357.43005 8548235 PubChem Compound "(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide" 5358182 PubChem Compound "4-amino-N-[(6Z)-5-methyl-6-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-2-yl]benzenesulfonamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5358182"> 356.39893 3 122.03 3 99.867 3 PipelinePilot 41 6 0.86 "InChI=1S/C17H16N4O3S/c1-11-10-19-17(20-16(11)14-4-2-3-5-15(14)22)21-25(23,24)13-8-6-12(18)7-9-13/h2-10H,18H2,1H3,(H2,19,20,21)/b16-14-" InChI SMILES CC1=CN=C(NC1=C2C=CC=CC2=O)NS(=O)(=O)C3=CC=C(C=C3)N C17H16N4O3S 3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol "InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" InChI C9H13NO2 59-42-7 Phenylephrine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00388"> 3 0.615 52.49 167.205 46.962 25 1 3 3 PipelinePilot DrugBank DB00388 CNCC(O)C1=CC(O)=CC=C1 SMILES PubChem Compound 461895 "InChI=1S/C19H21F2N3O3/c1-19(8-22)4-5-23(9-19)16-13(20)6-11-15(14(16)21)24(10-2-3-10)7-12(17(11)25)18(26)27/h6-7,10H,2-5,8-9,22H2,1H3,(H,26,27)" InChI CC1(CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F)CN SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID461895"> 86.87 -0.586 377.38513 48 6 4 4 2 91.699 PipelinePilot "7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid" C19H21F2N3O3 7450549 PubChem Compound "InChI=1S/C21H25N3O5/c1-28-17-9-8-14(19(11-17)29-2)12-22-20(26)18-10-16(25)13-24(18)21(27)23-15-6-4-3-5-7-15/h3-9,11,16,18,25H,10,12-13H2,1-2H3,(H,22,26)(H,23,27)/t16-,18-/m1/s1" InChI SMILES COC1=CC(=C(C=C1)CNC(=O)C2CC(CN2C(=O)NC3=CC=CC=C3)O)OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7450549"> 5 54 3 PipelinePilot 6 106.557 399.4403 3 100.13 1.268 C21H25N3O5 "(2R,4R)-2-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide" "5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" C14H12O3 "InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+" InChI Ribosyldihydronicotinamide dehydrogenase [quinone] UniProtKB P16083 Ribosyldihydronicotinamide dehydrogenase [quinone] Resveratrol DrugBank DB02709 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02709"> 2 PipelinePilot 29 66.595 3 3 60.69 228.2433 2 3.09 SMILES OC1=CC=C(C=C1)C=CC1=CC(O)=CC(O)=C1 UniProtKB P68400 Casein kinase II subunit alpha Casein kinase II subunit alpha 501-36-0 87233-61-2 ethyl 4-aminobenzoate C9H11NO2 InChI "InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" SMILES CCOC(=O)C1=CC=C(N)C=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01086"> PipelinePilot 3 52.32 3 47.033 1.287 23 165.1891 1 1 DB01086 DrugBank Benzocaine C20H19BrN4O InChI "InChI=1S/C20H19BrN4O/c1-14-11-15(2)24-20(23-14)25-22-12-17-5-3-4-6-19(17)26-13-16-7-9-18(21)10-8-16/h3-12H,13H2,1-2H3,(H,23,24,25)" SMILES CC1=CC(=NC(=N1)NN=CC2=CC=CC=C2OCC3=CC=C(C=C3)Br)C "N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3555583"> 1 4.434 3 5 6 45 411.29507 59.4 107.172 PipelinePilot 3555583 PubChem Compound C16H22N6O4 "1,3-dimethyl-8-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-7H-purine-2,6-dione" InChI "InChI=1S/C16H22N6O4/c1-19-12-11(14(24)20(2)16(19)25)17-15(18-12)22-7-5-21(6-8-22)13(23)10-4-3-9-26-10/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m1/s1" SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)C(=O)C4CCCO4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1491170"> -0.673 PipelinePilot 4 362.38367 2 1 6 102.08 91.279 48 1491170 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04365"> 1 29.54 0.743 155.1943 3 PipelinePilot 0 24 2 43.86 DrugBank DB04365 "InChI=1/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3" InChI Arecoline C8H13NO2 63-75-2 UniProtKB P11229 Muscarinic acetylcholine receptor M1 Muscarinic acetylcholine receptor M1 COC(=O)C1=CCCN(C)C1 SMILES "methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate" C18H20 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID119782"> PipelinePilot 236.3514 38 5.539 0.0 0 3 0 2 77.385 119782 PubChem Compound 1-cyclohexyl-4-phenylbenzene InChI "InChI=1S/C18H20/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2" SMILES C1CCC(CC1)C2=CC=C(C=C2)C3=CC=CC=C3 "InChI=1S/C12H18O/c1-7-5-6-9-11(12(9,3)4)10(7)8(2)13/h5,9-11H,6H2,1-4H3" InChI CC1=CCC2C(C1C(=O)C)C2(C)C SMILES PubChem Compound 538481 "1-(3,7,7-trimethyl-2-bicyclo[4.1.0]hept-3-enyl)ethanone" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID538481"> 1 2.157 1 PipelinePilot 31 0 178.27072 2 17.07 54.513 C12H18O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01620"> PipelinePilot 2 240.3434 0 16.13 2 5 38 76.045 3.032 CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1 SMILES "N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine" DB01620 DrugBank "InChI=1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3" InChI 86-21-5 Pheniramine C16H20N2 DB03054 DrugBank CHBr3 UniProtKB P08659 Luciferin 4-monooxygenase Luciferin 4-monooxygenase InChI InChI=1/CHBr3/c2-1(3)4/h1H Tribromomethane bromoform SMILES BrC(Br)Br Not Available <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03054"> 0 0 PipelinePilot 0 29.789 0 2.228 5 0.0 252.731 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00266"> 3.719 2 4 PipelinePilot 2 6 336.295 87.041 93.06 37 SMILES OC1=C(CC2=C(O)OC3=CC=CC=C3C2=O)C(=O)C2=CC=CC=C2O1 Quinone oxidoreductase Quinone oxidoreductase Q08257 UniProtKB Vitamin K epoxide reductase complex subunit 1 UniProtKB Q9BQB6 Vitamin K epoxide reductase complex subunit 1 map00100 KEGG Biosynthesis of steroids http://www.genome.jp/kegg/pathway/map/map00100.html 66-76-2 NAD(P)H dehydrogenase [quinone] 1 UniProtKB P15559 NAD(P)H dehydrogenase [quinone] 1 Dicumarol DrugBank DB00266 "InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2" InChI 2-hydroxy-3-[(2-hydroxy-4-oxochromen-3-yl)methyl]chromen-4-one C19H12O6 4087 PubChem Compound 3-(2-amino-1-hydroxypropyl)phenol C9H13NO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4087"> 2 1 3 3 66.48 PipelinePilot 25 46.606 167.20502 0.56 InChI "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3" CC(C(C1=CC(=CC=C1)O)O)N SMILES SMILES CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1 "InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/f/h19H" InChI "2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid" DB00749 DrugBank Etodolac C17H21NO3 41340-25-4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00749"> 42 287.3535 3.723 3 3 62.32 PipelinePilot 4 2 81.156 "InChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5,10H,1H3,(H2,9,11)" InChI CNC1=CC=CC=C1C(=O)N SMILES 2-(methylamino)benzamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID101222"> 2 1 44.832 2 0.64 150.1778 PipelinePilot 21 55.12 2 101222 PubChem Compound C8H10N2O ethyl 2-(4-chlorophenoxy)-2-methylpropanoate DB00636 DrugBank Lipoprotein lipase Glycerolipid metabolism http://www.genome.jp/kegg/pathway/map/map00561.html KEGG map00561 Lipoprotein lipase P06858 UniProtKB SMILES CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00636"> 3.329 62.133 35.53 1 PipelinePilot 0 3 242.699 5 31 Peroxisome proliferator-activated receptor alpha Q07869 UniProtKB Peroxisome proliferator-activated receptor alpha InChI "InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3" 637-07-0 Clofibrate C12H15ClO3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9097284"> 5 49 384.4272 PipelinePilot 4 4 5.173 58.97 111.431 0 PubChem Compound 9097284 C24H20N2O3 "InChI=1S/C24H20N2O3/c1-16-12-13-19(14-17(16)2)29-24(28)22-20-10-6-7-11-21(20)23(27)26(25-22)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3" InChI CC1=C(C=C(C=C1)OC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4)C SMILES "(3,4-dimethylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate" CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C SMILES InChI "InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3" "(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol" Cholesterol <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04540"> 74 4 120.615 7.376 386.6535 5 1 1 20.23 PipelinePilot C27H46O Beta-elicitin cryptogein Beta-elicitin cryptogein UniProtKB P15570 57-88-5 P51448 UniProtKB Nuclear receptor ROR-alpha Nuclear receptor ROR-alpha DB04540 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID157516"> 285.4653 55 0 3 29.54 0 5.31 PipelinePilot 85.886 14 "InChI=1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16(2)15-18(3)4/h16H,5-15H2,1-4H3" InChI SMILES CCCCCCCCCCCC(=O)OC(C)CN(C)C 157516 PubChem Compound 1-(dimethylamino)propan-2-yl dodecanoate C17H35NO2 azane; dichloroplatinum Cisplatin DB00515 DrugBank Cl2H6N2Pt 146-54-3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00515"> PipelinePilot 17.072 89.49 0.349 0 0 11 2 2 300.051 InChI=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+4/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m/rCl2Pt.2H3N/c1-3-2;;/h;2*1H3/q+2;; InChI N.N.Cl[Pt++]Cl SMILES "InChI=1S/C16H21NO6/c1-21-12-8-11(9-13(22-2)14(12)23-3)15(18)17-6-4-10(5-7-17)16(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)" InChI SMILES COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(CC2)C(=O)O "1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxylic acid" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID754903"> 5 1.296 2 44 82.202 6 PipelinePilot 323.34103 1 85.3 754903 PubChem Compound C16H21NO6 C25H28N2O2 PubChem Compound 1781417 InChI "InChI=1S/C25H28N2O2/c1-5-15-29-20-8-6-7-19(17-20)11-13-25-24(3,4)21-16-18(2)9-10-22(21)27(25)14-12-23(28)26-25/h5-11,13,16-17H,1,12,14-15H2,2-4H3,(H,26,28)/b13-11+/t25-/m1/s1" SMILES CC1=CC2=C(C=C1)N3CCC(=O)NC3(C2(C)C)C=CC4=CC(=CC=C4)OCC=C <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1781417"> PipelinePilot 3 5.102 57 1 5 41.57 388.502 4 118.643 "(10aR)-8,10,10-trimethyl-10a-[(E)-2-(3-prop-2-enoxyphenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one" "InChI=1S/C7H8ClN/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5H2" InChI SMILES C1=CC=NC(=C1)CCCl 2-(2-chloroethyl)pyridine 199468 PubChem Compound C7H8ClN <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID199468"> 141.59811 1.742 0 PipelinePilot 1 37.945 1 2 17 12.89 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00870"> 3.314 1 3 71.349 30 2 82.6 4 PipelinePilot 260.308 2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid C14H12O3S DrugBank DB00870 InChI "InChI=1/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/f/h16H" 40828-46-4 SMILES CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1 Suprofen Neuronal acetylcholine receptor subunit alpha-10 Neuronal acetylcholine receptor subunit alpha-10 UniProtKB Q9GZZ6 C22H25N2OS 7187-66-8 Trimethaphan DB01116 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01116"> 107.481 365.512 3.848 5 1 4 26.25 51 PipelinePilot 0 "InChI=1/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1" InChI "1,1,2,2,2-pentadeuterioethanamine" O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1 SMILES C19H15N3O3S "InChI=1S/C19H15N3O3S/c23-18(16-10-15(16)12-4-2-1-3-5-12)21-19-20-17(11-26-19)13-6-8-14(9-7-13)22(24)25/h1-9,11,15-16H,10H2,(H,20,21,23)/t15-,16-/m0/s1" InChI C1C(C1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4 SMILES "(1S,2R)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide" PubChem Compound 1371249 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1371249"> 99.897 PipelinePilot 365.4057 5 41 116.05 4 3.83 1 4 UniProtKB Q8TCU5 Glutamate [NMDA] receptor subunit 3A Glutamate [NMDA] receptor subunit 3A 76-99-3 "6-dimethylamino-4,4-di(phenyl)heptan-3-one" C21H27NO InChI "InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00333"> 2 20.31 309.4452 PipelinePilot 7 97.388 2 0 4.459 50 DB00333 DrugBank Methadone CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 SMILES InChI "InChI=1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/f/h15,17,19H,16,18H2/b15-13?,17-14?,21-20+" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03608"> 84.952 136.49 5 5 5 281.3158 PipelinePilot 36 1.698 2 DB03608 DrugBank 536-71-0 SMILES NC(=N)C1=CC=C(NN=NC2=CC=C(C=C2)C(N)=N)C=C1 C14H15N7 Peroxiredoxin-5, mitochondrial P30044 UniProtKB Peroxiredoxin-5, mitochondrial Diminazene 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide C2H5NO CC(N)=O SMILES acetamide Aliphatic amidase expression-regulating protein P27017 UniProtKB Aliphatic amidase expression-regulating protein Acetamide 60-35-5 DB02736 DrugBank "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02736"> 9 43.09 1 1 59.0672 PipelinePilot 0 14.465 0 -0.833 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01445"> 204.2682 PipelinePilot 2 2 31 2.276 62.135 2 3 39.26 60719-84-8 InChI "InChI=1/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3" CN(C)CCC1=CNC2=C1C=C(O)C=C2 SMILES DrugBank DB01445 C12H16N2O 3-(2-dimethylaminoethyl)-1H-indol-5-ol Bufotenine DB04185 DrugBank "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" InChI Norvaline Glycine amidinotransferase, mitochondrial Glycine amidinotransferase, mitochondrial UniProtKB P50440 Arginine and proline metabolism http://www.genome.jp/kegg/pathway/map/map00330.html KEGG map00260 Glycine, serine and threonine metabolism http://www.genome.jp/kegg/pathway/map/map00260.html Urea cycle and metabolism of amino groups http://www.genome.jp/kegg/pathway/map/map00220.html <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04185"> 3 3 24.079 PipelinePilot 0 63.32 19 117.1463 2 -2.181 CCCC(N)C(O)=O SMILES Not Available Ornithine carbamoyltransferase, mitochondrial Ornithine carbamoyltransferase, mitochondrial http://www.genome.jp/kegg/pathway/map/map00220.html Urea cycle and metabolism of amino groups UniProtKB P84010 C5H11NO2 (2S)-2-aminopentanoic acid Phenprocoumon "InChI=1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,20H,2H2,1H3" InChI CCC(C1=CC=CC=C1)C1=C(O)OC2=CC=CC=C2C1=O SMILES DB00946 DrugBank 435-97-2 Alpha-1-acid glycoprotein 1 UniProtKB P02763 Alpha-1-acid glycoprotein 1 2-hydroxy-3-(1-phenylpropyl)chromen-4-one <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00946"> 3 80.567 4.47 3 3 280.3178 37 46.53 PipelinePilot 1 C18H16O3 InChI "InChI=1S/C16H13ClN4O2/c17-12-6-7-14(23-9-11-4-2-1-3-5-11)13(8-12)15(22)21-10-19-20-16(21)18/h1-8,10H,9H2,(H2,18,20)" C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C(=O)N3C=NN=C3N SMILES "(3-amino-1,2,4-triazol-4-yl)-(5-chloro-2-phenylmethoxyphenyl)methanone" 8813089 PubChem Compound C16H13ClN4O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8813089"> 1 2.874 3 83.03 328.75302 4 PipelinePilot 36 5 89.021 C14H18N4O3 Trimethoprim 738-70-5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00440"> 2 290.3177 5 39 1.543 7 81.509 105.51 PipelinePilot 2 "5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine" "InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/f/h15-16H2" InChI SMILES COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC DB00440 DrugBank DrugBank DB00809 InChI "InChI=1/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3" C17H20N2O2 CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1 SMILES 1508-75-4 Tropicamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00809"> 53.43 3 1.432 41 82.534 284.3529 2 1 6 PipelinePilot Muscarinic acetylcholine receptor M4 P08173 UniProtKB Muscarinic acetylcholine receptor M4 N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide 125-29-1 COC1=C2OC3C(=O)CCC4C5CC(C=C1)=C2C34CCN5C SMILES Hydrocodone DrugBank DB00956 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00956"> 0 5 1 1.941 43 82.743 4 38.77 299.3642 PipelinePilot "InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1" InChI C18H21NO3 "4,5-epoxy-3-methoxy-17-methylmorphinan-6-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID281490"> 1 45.711 2 44.02 21 159.18456 0 PipelinePilot 2 1.45 "2-hydroxy-1,3-dihydroindene-2-carbonitrile" C10H9NO InChI "InChI=1S/C10H9NO/c11-7-10(12)5-8-3-1-2-4-9(8)6-10/h1-4,12H,5-6H2" SMILES C1C2=CC=CC=C2CC1(C#N)O PubChem Compound 281490 C15H14N2O3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID911844"> 1 5 302.34827 1.752 35 79.717 PipelinePilot 2 5 104.49 PubChem Compound 911844 "methyl 2-[[(4R)-5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate" "InChI=1S/C15H14N2O3S/c1-20-14(19)9-21-15-12(8-16)11(7-13(18)17-15)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,17,18)/t11-/m1/s1" InChI SMILES COC(=O)CSC1=C(C(CC(=O)N1)C2=CC=CC=C2)C#N 5-hydroxytryptamine 1A receptor UniProtKB P08908 5-hydroxytryptamine 1A receptor Propranolol C16H21NO2 InChI "InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" Beta-3 adrenergic receptor Beta-3 adrenergic receptor P13945 UniProtKB 525-66-6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00571"> 2 3 40 76.824 PipelinePilot 2.54 259.3434 41.49 6 2 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol SMILES CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 DB00571 DrugBank PubChem Compound 2726613 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2726613"> PipelinePilot 3 111.493 487.34027 9 6 2 42 169.73 3.627 "InChI=1S/C16H12Cl2N6O4S2/c1-29-16-21-13(9-3-2-6-19-8-9)20-14(23-16)22-15(25)24-30(26,27)28-12-5-4-10(17)7-11(12)18/h2-8H,1H3,(H2,20,21,22,23,24,25)" InChI SMILES CSC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl)C3=CN=CC=C3 "(2,4-dichlorophenyl) N-[(4-methylsulfanyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)carbamoyl]sulfamate" C16H12Cl2N6O4S2 C8H20N2 "(2R)-1-N,1-N-diethylbutane-1,2-diamine" PubChem Compound 7138303 "InChI=1S/C8H20N2/c1-4-8(9)7-10(5-2)6-3/h8H,4-7,9H2,1-3H3/t8-/m1/s1" InChI CCC(CN(CC)CC)N SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7138303"> 46.376 1.089 30 2 1 29.26 0 144.2578 PipelinePilot 5 1-(4-chlorophenyl)-4-pyrrolidin-1-ylbutan-1-one PubChem Compound 17926 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID17926"> 35 251.75182 5 2 0 20.31 PipelinePilot 71.688 3.27 2 InChI "InChI=1S/C14H18ClNO/c15-13-7-5-12(6-8-13)14(17)4-3-11-16-9-1-2-10-16/h5-8H,1-4,9-11H2" SMILES C1CCN(C1)CCCC(=O)C2=CC=C(C=C2)Cl C14H18ClNO C15H19FN2O4S "InChI=1S/C15H19FN2O4S/c16-14-4-3-12(23(20,21)18-5-1-2-6-18)11-13(14)15(19)17-7-9-22-10-8-17/h3-4,11H,1-2,5-10H2" InChI SMILES C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)F)C(=O)N3CCOCC3 (2-fluoro-5-pyrrolidin-1-ylsulfonylphenyl)-morpholin-4-ylmethanone <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3592644"> 4 PipelinePilot 3 42 0 0.715 3 75.29 342.38577 83.214 3592644 PubChem Compound 915119 PubChem Compound InChI "InChI=1S/C14H20O6/c1-18-11(15)9-8-4-6-14(7-5-8,13(17)20-3)10(9)12(16)19-2/h8-10H,4-7H2,1-3H3/t8?,9-,10+,14?/m1/s1" SMILES COC(=O)C1C2CCC(C1C(=O)OC)(CC2)C(=O)OC C14H20O6 "trimethyl (7R,8R)-bicyclo[2.2.2]octane-1,7,8-tricarboxylate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID915119"> 2 PipelinePilot 40 6 0 1.265 6 78.9 284.305 67.88 phosphono acetate Phosphate acetyltransferase P39646 UniProtKB map00430 KEGG Taurine and hypotaurine metabolism http://www.genome.jp/kegg/pathway/map/map00430.html Phosphate acetyltransferase GDP-L-fucose synthetase UniProtKB P32055 Fructose and mannose metabolism http://www.genome.jp/kegg/pathway/map/map00051.html KEGG map00051 GDP-L-fucose synthetase Acetylphosphate C2H5O5P Not Available CC(=O)OP(O)(O)=O SMILES InChI "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02897"> 13 -0.646 5 2 0 140.0319 23.498 PipelinePilot 2 93.64 DB02897 DrugBank C9H13NO3 51-43-4 Epinephrine SMILES CNCC(O)C1=CC(O)=C(O)C=C1 "4-[(1R)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol" DrugBank DB00668 "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00668"> 72.72 3 1 183.2044 0.372 4 48.656 26 4 PipelinePilot 364-62-5 "InChI=1/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/f/h17H" InChI Metoclopramide CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC SMILES C14H22ClN3O2 DrugBank DB01233 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01233"> 2 67.59 42 4 7 1.775 299.796 PipelinePilot 1 83.018 4-amino-5-chloro-N-(2-diethylaminoethyl)-2-methoxybenzamide 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01063"> 4 7 3.233 121.696 PipelinePilot 72.31 58 1 6 411.56 C23H29N3O2S 2751-68-0 InChI "InChI=1/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3" CC(=O)C1=CC2=C(C=C1)N(CCCN1CCN(CCO)CC1)C1=CC=CC=C1S2 SMILES DrugBank DB01063 Acetophenazine SMILES CCC1(CC)C(=O)NC(=O)N(C)C1=O "5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione" InChI "InChI=1/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)/f/h10H" 50-11-3 C9H14N2O3 Metharbital DB00463 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00463"> 1 PipelinePilot 0.95 28 3 49.148 2 66.48 1 198.2191 "InChI=1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3" InChI 1-[di(phenyl)methyl]-4-methylpiperazine 82-92-8 C18H22N2 Cyclizine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01176"> 3.473 2 84.933 3 266.3807 42 6.48 3 PipelinePilot 0 Muscarinic acetylcholine receptor M2 P08172 UniProtKB Muscarinic acetylcholine receptor M2 SMILES CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 DB01176 DrugBank Muscarinic acetylcholine receptor M3 P20309 UniProtKB Muscarinic acetylcholine receptor M3 "InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)" InChI SMILES CN1C(=C(NC2=CC=CC=N2)O)C(=O)C3=C(S1(=O)=O)C=CS3 C13H11N3O4S2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5397"> 1.392 2 6 136.21 2 33 84.801 3 337.37415 PipelinePilot 5397 PubChem Compound "3-[hydroxy-(pyridin-2-ylamino)methylidene]-2-methyl-1,1-dioxothieno[2,3-e]thiazin-4-one" Tesmilifene DB04905 DrugBank C19H25NO "N,N-diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04905"> PipelinePilot 2 8 0 2 283.4079 46 12.47 4.624 89.773 "InChI=1/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3" InChI CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1 SMILES 190786-44-8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7040022"> 100.116 2 43 2.347 8 5 1 PipelinePilot 113.03 390.34567 "(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile" InChI "InChI=1S/C21H14N2O6/c1-25-14-6-10(7-15-19(14)27-9-26-15)16-12(8-22)20(23)29-18-11-4-2-3-5-13(11)28-21(24)17(16)18/h2-7,16H,9,23H2,1H3/t16-/m0/s1" COC1=CC(=CC2=C1OCO2)C3C(=C(OC4=C3C(=O)OC5=CC=CC=C54)N)C#N SMILES 7040022 PubChem Compound C21H14N2O6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID187930"> 2 80.28 2 4 40.46 PipelinePilot 2.781 34 0 262.30255 C18H14O2 InChI "InChI=1S/C18H14O2/c19-17-8-7-13-9-12-6-5-11-3-1-2-4-14(11)15(12)10-16(13)18(17)20/h1-10,17-20H/t17-,18+/m0/s1" SMILES C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C(C(C=C4)O)O 187930 PubChem Compound "(10S,11R)-10,11-dihydrobenzo[b]phenanthrene-10,11-diol" PubChem Compound 3144942 3-phenyl-2-(thiophen-2-ylsulfonylamino)propanoic acid InChI "InChI=1S/C13H13NO4S2/c15-13(16)11(9-10-5-2-1-3-6-10)14-20(17,18)12-7-4-8-19-12/h1-8,11,14H,9H2,(H,15,16)" C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CS2 SMILES C13H13NO4S2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3144942"> 2.049 6 311.37662 2 2 4 PipelinePilot 76.519 120.09 33 5126496 PubChem Compound "4-[(4-morpholin-4-yl-2,1,3-benzothiadiazol-7-yl)sulfonyl]morpholine" "InChI=1S/C14H18N4O4S2/c19-24(20,18-5-9-22-10-6-18)12-2-1-11(13-14(12)16-23-15-13)17-3-7-21-8-4-17/h1-2H,3-10H2" InChI C1COCCN1C2=CC=C(C3=NSN=C23)S(=O)(=O)N4CCOCC4 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5126496"> 0 4 PipelinePilot 121.47 0.612 3 370.4471 93.106 42 7 C14H18N4O4S2 52-52-8 DrugBank DB04620 Glutamate [NMDA] receptor subunit zeta-1 Glutamate [NMDA] receptor subunit zeta-1 P35439 UniProtKB Cycloleucine Glutamate [NMDA] receptor subunit zeta-1 Glutamate [NMDA] receptor subunit zeta-1 Q05586 UniProtKB <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04620"> 1 26.912 2 -2.174 20 PipelinePilot 63.31 129.157 3 1 "InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H" InChI NC1(CCCC1)C(O)=O SMILES C6H11NO2 1-aminocyclopentane-1-carboxylic acid "(5E)-1-(4-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione" 5452937 PubChem Compound InChI "InChI=1S/C18H13BrN2O4S/c1-25-15-9-10(2-7-14(15)22)8-13-16(23)20-18(26)21(17(13)24)12-5-3-11(19)4-6-12/h2-9,22H,1H3,(H,20,23,26)/b13-8+" COC1=C(C=CC(=C1)C=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)Br)O SMILES C18H13BrN2O4S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5452937"> 3 5 3 433.27582 PipelinePilot 39 110.96 104.566 2 4.036 InChI "InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3" C11H17NO3 Isoproterenol Mitogen-activated protein kinase 3 P27361 UniProtKB Mitogen-activated protein kinase 3 SMILES CC(C)NCC(O)C1=CC(O)=C(O)C=C1 "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01064"> 4 PipelinePilot 4 57.822 4 72.72 1 211.2576 1.099 32 DB01064 DrugBank P27986 UniProtKB Phosphatidylinositol 3-kinase regulatory subunit alpha Phosphatidylinositol 3-kinase regulatory subunit alpha 7683-59-2 C13H26N3O2PS "bis(aziridin-1-yl)-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-sulfanylidene-$l^{5}-phosphane" InChI "InChI=1S/C13H26N3O2PS/c1-12(2)9-11(10-13(3,4)16(12)17)18-19(20,14-5-6-14)15-7-8-15/h11,17H,5-10H2,1-4H3" SMILES CC1(CC(CC(N1O)(C)C)OP(=S)(N2CC2)N3CC3)C <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID323506"> 0.356 46 319.4032 80.62 3 4 87.043 1 PipelinePilot 4 PubChem Compound 323506 C10H18 CC1(C)C2CCC1(C)CC2 SMILES Cytochrome P450-cam P00183 UniProtKB Cytochrome P450-cam "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" InChI 464-15-3 "1,7,7-trimethylbicyclo[2.2.1]heptane" DB04501 DrugBank Camphane <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04501"> 28 0.0 0 0 43.798 3.077 PipelinePilot 2 138.2499 0 "InChI=1S/C11H13N3O/c1-7-6-10-12-9-5-3-2-4-8(9)11(15)14(10)13-7/h6,13H,2-5H2,1H3" InChI SMILES CC1=CC2=NC3=C(CCCC3)C(=O)N2N1 "2-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one" C11H13N3O PubChem Compound 804580 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID804580"> 44.7 203.24042 28 0 1 PipelinePilot 60.486 3 0.883 3 C13H15NO3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5002086"> 70.86 2.224 33 73.797 PipelinePilot 0 265.3281 4 2 4 1-(4-methoxyphenyl)-2-morpholin-4-yl-2-sulfanylideneethanone InChI "InChI=1S/C13H15NO3S/c1-16-11-4-2-10(3-5-11)12(15)13(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3" COC1=CC=C(C=C1)C(=O)C(=S)N2CCOCC2 SMILES 5002086 PubChem Compound Fatty acid biosynthesis (path 1) http://www.genome.jp/kegg/pathway/map/map00061.html KEGG map00061 3-oxoacyl-[acyl-carrier-protein] synthase 3 3-oxoacyl-[acyl-carrier-protein] synthase 3 P0A6R0 UniProtKB UniProtKB P0AAI5 http://www.genome.jp/kegg/pathway/map/map00061.html Fatty acid biosynthesis (path 1) 3-oxoacyl-[acyl-carrier-protein] synthase 2 3-oxoacyl-[acyl-carrier-protein] synthase 2 Cerulenin 17397-89-6 "(2R,3S)-3-nona-4,7-dienoyloxirane-2-carboxamide" Fatty acid synthase P49327 UniProtKB http://www.genome.jp/kegg/pathway/map/map00061.html Fatty acid biosynthesis (path 1) Fatty acid synthase Fatty acid biosynthesis (path 1) http://www.genome.jp/kegg/pathway/map/map00061.html 3-oxoacyl-[acyl-carrier-protein] synthase 1 3-oxoacyl-[acyl-carrier-protein] synthase 1 P0A953 UniProtKB DB01034 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01034"> 7 1.09 PipelinePilot 1 1 3 62.542 72.69 223.2683 33 InChI "InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1/f/h13H2" SMILES CC=CCC=CCCC(=O)C1OC1C(N)=O C12H17NO3 C7H4N4O5 "2,4,7-trioxo-1,8-dihydropteridine-6-carboxylic acid" "InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)" InChI C12=C(NC(=O)C(=N1)C(=O)O)NC(=O)NC2=O SMILES PubChem Compound 3653079 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3653079"> -1.847 224.13046 2 20 PipelinePilot 4 136.95 46.235 6 1 C16H22N2O3 "8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one" DB01366 DrugBank InChI "InChI=1/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1/f/h18H" SMILES CCC(NC(C)C)C(O)C1=C2C=CC(=O)NC2=C(O)C=C1 Procaterol Interleukin-1 beta Interleukin-1 beta P01584 UniProtKB 72332-33-3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01366"> 43 81.59 290.3575 4 PipelinePilot 5 82.586 4 1.665 2 202409-33-4 DB01628 DrugBank C18H15ClN2O2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01628"> 3 3.467 PipelinePilot 0 94.795 4 358.842 3 68.3 39 "InChI=1/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3" InChI Etoricoxib SMILES CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O 5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine InChI "InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" DB00988 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00988"> 66.48 2 3 0.773 153.1784 PipelinePilot 1 3 22 42.674 "4-(2-aminoethyl)benzene-1,2-diol" SMILES NCCC1=CC(O)=C(O)C=C1 Dopamine 51-61-6 C8H11NO2 C13H18N2O "InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13-/m1/s1" InChI SMILES CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6603831"> 1 PipelinePilot 3 2.344 34 0 26.71 218.29482 3 65.384 "(3aR,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol" PubChem Compound 6603831 "(3,4-dichlorophenyl)-(3-methoxyphenyl)methanone" "InChI=1S/C14H10Cl2O2/c1-18-11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10/h2-8H,1H3" InChI SMILES COC1=CC=CC(=C1)C(=O)C2=CC(=C(C=C2)Cl)Cl C14H10Cl2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2758122"> 2 PipelinePilot 72.706 3 2 281.134 4.546 26.3 0 28 PubChem Compound 2758122 "4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid" InChI "InChI=1/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/f/h25H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00307"> 6.405 2 1 54 37.29 107.45 3 PipelinePilot 348.4779 3 SMILES CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C DrugBank DB00307 Bexarotene Retinoic acid receptor RXR-beta Retinoic acid receptor RXR-beta P28702 UniProtKB 153559-49-0 C24H28O2 PubChem Compound 6705122 InChI "InChI=1S/C26H35N3O4/c1-5-15-29(4)16-23-18(3)24(20-9-7-19(17-30)8-10-20)33-25(32-23)21-11-13-22(14-12-21)28-26(31)27-6-2/h5,7-14,18,23-25,30H,1,6,15-17H2,2-4H3,(H2,27,28,31)/t18-,23+,24+,25+/m1/s1" CCNC(=O)NC1=CC=C(C=C1)C2OC(C(C(O2)C3=CC=C(C=C3)CO)C)CN(C)CC=C SMILES C26H35N3O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6705122"> 3 453.5738 83.06 3 68 3.289 9 PipelinePilot 5 130.073 "1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea" "InChI=1S/C19H20ClNO5/c1-24-16-5-3-4-13(8-16)11-21-18(22)12-26-19(23)10-14-9-15(20)6-7-17(14)25-2/h3-9H,10-12H2,1-2H3,(H,21,22)" InChI COC1=C(C=C(C=C1)Cl)CC(=O)OCC(=O)NCC2=CC(=CC=C2)OC SMILES C19H20ClNO5 [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate 8615768 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8615768"> 9 73.86 2 377.8188 97.282 2.995 1 PipelinePilot 5 46 UniProtKB P47870 Gamma-aminobutyric-acid receptor subunit beta-2 Gamma-aminobutyric-acid receptor subunit beta-2 59467-70-8 C18H13ClFN3 P18505 UniProtKB Gamma-aminobutyric-acid receptor subunit beta-1 Gamma-aminobutyric-acid receptor subunit beta-1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00683"> PipelinePilot 4 2 325.767 0 88.96 4.126 1 36 30.18 UniProtKB P28472 Gamma-aminobutyric-acid receptor subunit beta-3 Gamma-aminobutyric-acid receptor subunit beta-3 CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 SMILES "InChI=1/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3" InChI "8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine" DB00683 DrugBank Midazolam 1-benzofuran DB04179 DrugBank InChI InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H O1C=CC2=C1C=CC=C2 SMILES C8H6O Benzofuran <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04179"> 2.133 34.899 15 13.14 2 118.1326 0 0 0 PipelinePilot Not Available UniProtKB P43681 Neuronal acetylcholine receptor subunit alpha-4 Neuronal acetylcholine receptor subunit alpha-4 Nicotine P36544 UniProtKB Neuronal acetylcholine receptor subunit alpha-7 Neuronal acetylcholine receptor subunit alpha-7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00184"> 162.2316 2 1.242 1 PipelinePilot 16.13 2 49.654 0 26 Neuronal acetylcholine receptor subunit alpha-2 Neuronal acetylcholine receptor subunit alpha-2 Q15822 UniProtKB 3-(1-methylpyrrolidin-2-yl)pyridine UniProtKB P58154 Acetylcholine-binding protein Acetylcholine-binding protein "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" InChI SMILES CN1CCCC1C1=CN=CC=C1 Neuronal acetylcholine receptor subunit alpha-9 Q9UGM1 UniProtKB Neuronal acetylcholine receptor subunit alpha-9 54-11-5 C10H14N2 Neuronal acetylcholine receptor subunit beta-2 Neuronal acetylcholine receptor subunit beta-2 UniProtKB P17787 DrugBank DB00184 Dihydroorotate dehydrogenase homolog, mitochondrial Dihydroorotate dehydrogenase homolog, mitochondrial Q08210 UniProtKB Pyrimidine metabolism KEGG map00240 http://www.genome.jp/kegg/pathway/map/map00240.html "4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide" CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C SMILES 127-69-5 InChI "InChI=1/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00263"> 2 3 4 106.6 2 67.918 267.304 31 PipelinePilot 0.918 DrugBank DB00263 Sulfisoxazole C11H13N3O3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7824935"> 6 4 1 4.225 PipelinePilot 96.624 107.43 39 3 397.27567 InChI "InChI=1S/C17H14Cl2N2O3S/c1-17(8-20,9-2-3-9)21-13(22)7-24-16(23)15-14(19)11-5-4-10(18)6-12(11)25-15/h4-6,9H,2-3,7H2,1H3,(H,21,22)/t17-/m0/s1" SMILES CC(C#N)(C1CC1)NC(=O)COC(=O)C2=C(C3=C(S2)C=C(C=C3)Cl)Cl "[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate" 7824935 PubChem Compound C17H14Cl2N2O3S "InChI=1S/C23H32O7/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,24,28H,12H2,1-7H3/t16-,17-,18+,23+/m0/s1" InChI SMILES CC1(CC(=O)C(C(C1C(=O)OC(C)(C)C)C2=CC=C(C=C2)O)C(=O)OC(C)(C)C)O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6583858"> 110.261 62 420.49597 110.13 2.699 2 2 PipelinePilot 7 7 6583858 PubChem Compound C23H32O7 "ditert-butyl (1R,2R,3S,4R)-4-hydroxy-2-(4-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate" C12H12N3O6PS <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID116937"> 180.83 86.108 357.27893 4 4 1.949 9 2 35 PipelinePilot PubChem Compound 116937 2-amino-5-(3-phosphonophenyl)diazenylbenzenesulfonic acid InChI "InChI=1S/C12H12N3O6PS/c13-11-5-4-9(7-12(11)23(19,20)21)15-14-8-2-1-3-10(6-8)22(16,17)18/h1-7H,13H2,(H2,16,17,18)(H,19,20,21)" C1=CC(=CC(=C1)P(=O)(O)O)N=NC2=CC(=C(C=C2)N)S(=O)(=O)O SMILES PubChem Compound 6485115 InChI "InChI=1S/C18H17NO3/c1-10(2)16-14(17(20)22-18(16)21)9-13-11(3)19(4)15-8-6-5-7-12(13)15/h5-9H,1-4H3/b14-9+" SMILES CC1=C(C2=CC=CC=C2N1C)C=C3C(=C(C)C)C(=O)OC3=O C18H17NO3 "(3E)-3-[(1,2-dimethylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6485115"> PipelinePilot 1 295.3325 0 48.3 3 85.635 3.737 39 3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID927674"> 2.996 0 2 18.46 64.644 34 2 2 PipelinePilot 218.29152 "InChI=1S/C14H18O2/c1-10-8-11(2)16-14(9-10)12-6-4-5-7-13(12)15-3/h4-7,11,14H,1,8-9H2,2-3H3/t11-,14+/m1/s1" InChI SMILES CC1CC(=C)CC(O1)C2=CC=CC=C2OC "(2S,6R)-2-(2-methoxyphenyl)-6-methyl-4-methylideneoxane" PubChem Compound 927674 C14H18O2 C19H22O7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9097051"> PipelinePilot 0 362.37378 48 94.514 9 72.45 7 2 3.186 PubChem Compound 9097051 "InChI=1S/C19H22O7/c1-21-14-7-6-12(8-15(14)22-2)11-26-19(20)13-9-16(23-3)18(25-5)17(10-13)24-4/h6-10H,11H2,1-5H3" InChI COC1=C(C=C(C=C1)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC SMILES "(3,4-dimethoxyphenyl)methyl 3,4,5-trimethoxybenzoate" "InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/fC7H17N2O2/h8H2/q+1" InChI 674-38-4 CC(C[N+](C)(C)C)OC(N)=O SMILES DB01019 DrugBank Bethanechol <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01019"> 4 1 28 2 52.32 -1.028 0 PipelinePilot 41.325 161.2221 2-carbamoyloxypropyl-trimethylazanium C7H17N2O2 Phenacetin InChI "InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H" 62-44-2 SMILES CCOC1=CC=C(NC(C)=O)C=C1 DB03783 DrugBank C10H13NO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03783"> 2 38.33 26 1 179.2157 PipelinePilot 1 1.282 3 50.351 N-(4-ethoxyphenyl)acetamide "2-amino-N-(2,6-dimethylphenyl)propanamide" Tocainide CC(N)C(=O)NC1=C(C)C=CC=C1C SMILES DrugBank DB01056 UniProtKB Q14524 Sodium channel protein type 5 subunit alpha Sodium channel protein type 5 subunit alpha 41708-72-9 C11H16N2O InChI "InChI=1/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/f/h13H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01056"> PipelinePilot 1.445 57.075 1 55.12 2 2 30 192.2575 2 "InChI=1S/C16H17N3O3/c17-16(22)15(21)12-9-19(13-6-2-1-5-11(12)13)10-14(20)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8,10H2,(H2,17,22)" InChI C1CCN(C1)C(=O)CN2C=C(C3=CC=CC=C32)C(=O)C(=O)N SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6460291"> 299.3245 81.301 3 1 PipelinePilot 4 85.4 3 39 0.944 C16H17N3O3 6460291 PubChem Compound 2-oxo-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]acetamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7193989"> 3 35 3 5 79.318 331.27036 1 68.53 3.327 PipelinePilot C17H11F2NO4 "[2-(3,4-difluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate" "InChI=1S/C17H11F2NO4/c18-12-6-5-11(8-13(12)19)20-16(21)9-23-17(22)15-7-10-3-1-2-4-14(10)24-15/h1-8H,9H2,(H,20,21)" InChI SMILES C1=CC=C2C(=C1)C=C(O2)C(=O)OCC(=O)NC3=CC(=C(C=C3)F)F 7193989 PubChem Compound "1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide" "InChI=1S/C18H14N4O2/c23-17(21-15-8-1-3-10-19-15)13-6-5-7-14(12-13)18(24)22-16-9-2-4-11-20-16/h1-12H,(H,19,21,23)(H,20,22,24)" InChI SMILES C1=CC=NC(=C1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=CC=CC=N3 830995 PubChem Compound C18H14N4O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID830995"> 2 4 3 83.98 PipelinePilot 38 88.881 2.176 318.32935 4 "(2S)-2-(3-cyanophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide" C14H13N3O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8885069"> 2 33 271.27133 PipelinePilot 1 1.951 4 71.929 4 88.15 InChI "InChI=1S/C14H13N3O3/c1-9-6-13(17-20-9)16-14(18)10(2)19-12-5-3-4-11(7-12)8-15/h3-7,10H,1-2H3,(H,16,17,18)/t10-/m0/s1" SMILES CC1=CC(=NO1)NC(=O)C(C)OC2=CC=CC(=C2)C#N PubChem Compound 8885069 4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide Sulfametopyrazine DB00664 DrugBank 152-47-6 C11H12N4O3S SMILES COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1 InChI "InChI=1/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/f/h15H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00664"> 2 6 280.303 2 4 115.58 31 70.367 PipelinePilot 0.331 8349831 PubChem Compound "InChI=1S/C14H17N3O3S2/c1-4-15-13-16-17-14(22-13)21-8-11(18)10-7-9(19-2)5-6-12(10)20-3/h5-7H,4,8H2,1-3H3,(H,15,16)" InChI SMILES CCNC1=NN=C(S1)SCC(=O)C2=C(C=CC(=C2)OC)OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8349831"> 339.43307 8 39 2 1 91.269 2.295 PipelinePilot 7 126.88 C14H17N3O3S2 "1-(2,5-dimethoxyphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone" Cysteine desulfurase Cysteine desulfurase http://www.genome.jp/kegg/pathway/map/map00450.html map00450 KEGG Selenoamino acid metabolism UniProtKB P77444 NC(C[SeH])C(O)=O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02345"> 3 25.925 14 -2.96 2 0 168.05 PipelinePilot 63.32 2 DB02345 DrugBank Selenocysteine 2-amino-3-selanylpropanoic acid Nucleoside diphosphate kinase, cytosolic Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html P22887 UniProtKB Nucleoside diphosphate kinase, cytosolic C3H7NO2Se http://www.genome.jp/kegg/pathway/map/map00630.html Glyoxylate and dicarboxylate metabolism map00630 KEGG UniProtKB P07658 Formate dehydrogenase H Formate dehydrogenase H 4408-78-0 "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" InChI Protegrin-5 Protegrin-5 UniProtKB P49934 N'-(2-hydroxyethyl)-N-[(E)-[4-oxo-4-(1-phenylethylamino)butan-2-ylidene]amino]oxamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6242975"> 88.017 46 -0.51 4 1 5 119.89 334.37027 PipelinePilot 8 C16H22N4O4 InChI "InChI=1S/C16H22N4O4/c1-11(19-20-16(24)15(23)17-8-9-21)10-14(22)18-12(2)13-6-4-3-5-7-13/h3-7,12,21H,8-10H2,1-2H3,(H,17,23)(H,18,22)(H,20,24)/b19-11+" CC(C1=CC=CC=C1)NC(=O)CC(=NNC(=O)C(=O)NCCO)C SMILES PubChem Compound 6242975 O=C1CN(CC2N1CCC1=CC=CC=C21)C(=O)C1CCCCC1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01058"> 4 312.4061 PipelinePilot 2.477 88.784 1 47 40.62 0 2 C19H24N2O2 InChI "InChI=1/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2" 55268-74-1 Praziquantel "2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one" DB01058 DrugBank Metabolism of xenobiotics by cytochrome P450 KEGG map00480 http://www.genome.jp/kegg/pathway/map/map00480.html Glutathione S-transferase A2 P09210 UniProtKB Glutathione S-transferase A2 SMILES CCN1CCCC1CNC(=O)C1=C(OC)C=CC(Br)=C1OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00409"> 4 50.8 2.73 2 90.062 371.269 45 6 PipelinePilot 1 "3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide" Remoxipride 80125-14-0 DrugBank DB00409 C16H23BrN2O3 "InChI=1/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1/f/h18H" InChI UniProtKB P60045 Phospholipase A2 isoform 3 Glycerophospholipid metabolism http://www.genome.jp/kegg/pathway/map/map00564.html Phospholipase A2 isoform 3 "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H" InChI 2-acetyloxybenzoic acid CC(=O)OC1=CC=CC=C1C(O)=O SMILES 50-78-2 Aspirin <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00945"> 43.948 180.1574 1 63.6 21 4 3 PipelinePilot 1.227 1 DrugBank DB00945 C9H8O4 "6-anthracen-9-yl-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2868603"> PipelinePilot 1 41.13 2 58 133.648 6 418.52954 3 5.655 2868603 PubChem Compound InChI "InChI=1S/C29H26N2O/c1-29(2)16-24-27(25(32)17-29)28(31-23-14-8-7-13-22(23)30-24)26-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)26/h3-15,28,30-31H,16-17H2,1-2H3" SMILES CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=C5C=CC=CC5=CC6=CC=CC=C64)C(=O)C1)C C29H26N2O 22232-54-8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00389"> 22 2 49.567 PipelinePilot 1.202 1 186.232 64.87 3 0 Tyrosine metabolism http://www.genome.jp/kegg/pathway/map/map00350.html P07202 UniProtKB Thyroid peroxidase Thyroid peroxidase ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate CCOC(=O)N1C=CN(C)C1=S SMILES "InChI=1/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3" InChI Carbimazole DB00389 DrugBank C7H10N2O2S 2-[3-(phenoxy)phenyl]propanoic acid C15H14O3 CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1 SMILES DB00573 DrugBank Fenoprofen InChI "InChI=1/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/f/h16H" 34597-40-5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00573"> 46.53 2 32 1 68.18 3 4 3.517 242.2699 PipelinePilot C23H29NO5 PubChem Compound 7070796 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7070796"> 74.19 0 58 399.48007 PipelinePilot 8 3 111.358 3.46 6 "InChI=1S/C23H29NO5/c1-5-6-12-29-23(26)20-14(2)24-17-8-7-9-18(25)22(17)21(20)16-13-15(27-3)10-11-19(16)28-4/h10-11,13,20-21H,5-9,12H2,1-4H3/t20?,21-/m1/s1" InChI SMILES CCCCOC(=O)C1C(C2=C(CCCC2=O)N=C1C)C3=C(C=CC(=C3)OC)OC "butyl (4S)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate" DrugBank DB03214 Q90W54 UniProtKB L-amino acid oxidase L-amino acid oxidase NC(C=C)C(O)=O SMILES Vinylglycine Not Available (2S)-2-aminobut-3-enoic acid InChI "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/f/h6H" C4H7NO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03214"> PipelinePilot 19.368 101.1039 2 14 63.32 3 2 0 -2.893 74-55-5 "InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3" InChI 2-[2-(1-hydroxybutan-2-ylamino)ethylamino]butan-1-ol Probable arabinosyltransferase C Probable arabinosyltransferase C UniProtKB P72059 C10H24N2O2 Ethambutol Probable arabinosyltransferase A P0A560 UniProtKB Probable arabinosyltransferase A <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00330"> 38 57.887 4 64.52 PipelinePilot 4 204.3098 0.11 0 9 CCC(CO)NCCNC(CC)CO SMILES Probable arabinosyltransferase B Probable arabinosyltransferase B P72030 UniProtKB DB00330 DrugBank C19H15Cl2F3N2O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3814145"> 4 2 23.55 415.23642 0 2 42 5.562 PipelinePilot 99.462 "(2,4-dichlorophenyl)-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone" "InChI=1S/C19H15Cl2F3N2O/c20-12-4-5-14(15(21)9-12)18(27)26-10-13-2-1-7-25(13)16-6-3-11(8-17(16)26)19(22,23)24/h3-6,8-9,13H,1-2,7,10H2" InChI C1CC2CN(C3=C(N2C1)C=CC(=C3)C(F)(F)F)C(=O)C4=C(C=C(C=C4)Cl)Cl SMILES 3814145 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2432792"> 1 50 87.07 433.92676 4 3 PipelinePilot 113.658 7 5.516 C21H21ClFN3O2S InChI "InChI=1S/C21H21ClFN3O2S/c1-3-13(4-2)24-19(27)12-29-21-25-18-8-6-5-7-15(18)20(28)26(21)14-9-10-17(23)16(22)11-14/h5-11,13H,3-4,12H2,1-2H3,(H,24,27)" SMILES CCC(CC)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC(=C(C=C3)F)Cl PubChem Compound 2432792 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID475739"> 334.28415 4 1.241 140.99 8 38 3 2 79.402 PipelinePilot PubChem Compound 475739 InChI "InChI=1S/C14H14N4O6/c1-22-7-4-3-6(5-8(7)23-2)9-10-11(19)16-14(15)17-12(10)24-13(9)18(20)21/h3-5,9,13H,1-2H3,(H3,15,16,17,19)" SMILES COC1=C(C=C(C=C1)C2C(OC3=C2C(=O)NC(=N3)N)[N+](=O)[O-])OC "2-amino-5-(3,4-dimethoxyphenyl)-6-nitro-5,6-dihydro-3H-furo[2,3-d]pyrimidin-4-one" C14H14N4O6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00907"> 2.118 0 80.661 303.3529 43 55.84 5 3 5 PipelinePilot Q9UI33 UniProtKB Sodium channel protein type 11 subunit alpha Sodium channel protein type 11 subunit alpha 50-36-2 COC(=O)C1C(CC2CCC1N2C)OC(=O)C1=CC=CC=C1 SMILES "InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1" InChI UniProtKB P35462 D(3) dopamine receptor D(3) dopamine receptor C17H21NO4 DB00907 DrugBank "methyl (2R,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" P30531 UniProtKB Sodium- and chloride-dependent GABA transporter 1 Sodium- and chloride-dependent GABA transporter 1 Cocaine CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 SMILES C15H21NO2 DrugBank DB00454 "InChI=1/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3" InChI ethyl 1-methyl-4-phenylpiperidine-4-carboxylate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00454"> 2 0 3 2.445 PipelinePilot 4 39 247.3327 29.54 72.482 57-42-1 Meperidine "InChI=1S/C16H10F3N3O3/c17-16(18,19)12-4-2-1-3-10(12)15-11-7-9(22(24)25)5-6-13(11)21-14(23)8-20-15/h1-7H,8H2,(H,21,23)" InChI SMILES C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3C(F)(F)F C16H10F3N3O3 "7-nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one" 15024 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID15024"> 3.137 87.28 349.2641 83.408 4 3 PipelinePilot 3 35 1 "InChI=1S/C15H16N4O3/c1-16-13-9-8-11(10-14(13)19(21)22)15(20)17-18(2)12-6-4-3-5-7-12/h3-10,16H,1-2H3,(H,17,20)" InChI CNC1=C(C=C(C=C1)C(=O)NN(C)C2=CC=CC=C2)[N+](=O)[O-] SMILES PubChem Compound 9303543 C15H16N4O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9303543"> 300.31253 5 5 PipelinePilot 38 2 85.323 2.546 90.19 2 N'-methyl-4-(methylamino)-3-nitro-N'-phenylbenzohydrazide C6H15N2O2 InChI "InChI=1/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1/fC6H15N2O2/h7H2/q+1" 51-83-2 Carbachol C[N+](C)(C)CCOC(N)=O SMILES 2-carbamoyloxyethyl-trimethylazanium DrugBank DB00411 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00411"> 36.907 PipelinePilot 2 0 1 25 147.1955 4 52.32 -1.406 "(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane" 682620 PubChem Compound C14H18ClNO2S "InChI=1S/C14H18ClNO2S/c15-11-7-3-1-2-4-9-13(11)19-14-10-6-5-8-12(14)16(17)18/h5-6,8,10-11,13H,1-4,7,9H2/t11-,13+/m0/s1" InChI C1CCCC(C(CC1)SC2=CC=CC=C2[N+](=O)[O-])Cl SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID682620"> 5.274 2 PipelinePilot 299.81622 37 3 0 3 80.917 71.12 InChI "InChI=1S/C15H12ClN3O3S/c1-18-23(21,22)14-8-11(5-6-13(14)16)15(20)19-12-4-2-3-10(7-12)9-17/h2-8,18H,1H3,(H,19,20)" CNS(=O)(=O)C1=C(C=CC(=C1)C(=O)NC2=CC=CC(=C2)C#N)Cl SMILES PubChem Compound 8895079 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8895079"> 107.44 86.91 PipelinePilot 2 4 2 35 2.069 4 349.79208 C15H12ClN3O3S 4-chloro-N-(3-cyanophenyl)-3-(methylsulfamoyl)benzamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01295"> 2 345.4327 59.95 5 3.263 PipelinePilot 10 52 98.542 2 Bevantolol C20H27NO4 "1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol" SMILES COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1 "InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3" InChI DB01295 DrugBank 59170-23-9 "InChI=1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2" InChI "1,2-di(phenyl)-4-(2-phenylsulfinylethyl)pyrazolidine-3,5-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01138"> 0 3.434 49 6 113.559 PipelinePilot 3 4 404.482 76.89 DrugBank DB01138 C23H20N2O3S Sulfinpyrazone SMILES O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1 57-96-5 Canalicular multispecific organic anion transporter 1 Canalicular multispecific organic anion transporter 1 Q92887 UniProtKB Multidrug resistance-associated protein 1 Multidrug resistance-associated protein 1 P33527 UniProtKB <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3377940"> 4 2 39 3.516 278.34833 2 2 PipelinePilot 84.25 37.04 3377940 PubChem Compound C18H18N2O "1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole" "InChI=1S/C18H18N2O/c1-21-13-6-4-5-12(11-13)17-18-15(9-10-19-17)14-7-2-3-8-16(14)20-18/h2-8,11,17,19-20H,9-10H2,1H3" InChI COC1=CC=CC(=C1)C2C3=C(CCN2)C4=CC=CC=C4N3 SMILES DrugBank DB00594 "InChI=1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/f/h8-11H2" InChI Amiloride UniProtKB P51170 Amiloride-sensitive sodium channel subunit gamma Amiloride-sensitive sodium channel subunit gamma <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00594"> -0.748 56.146 1 229.627 4 PipelinePilot 1 8 23 159.29 C6H8ClN7O NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1 SMILES 2016-88-8 Sodium/hydrogen exchanger 1 P19634 UniProtKB Sodium/hydrogen exchanger 1 Amiloride-sensitive sodium channel subunit delta Amiloride-sensitive sodium channel subunit delta UniProtKB P51172 Amiloride-sensitive sodium channel subunit alpha P37088 UniProtKB Amiloride-sensitive sodium channel subunit alpha Tryptophan metabolism KEGG map00380 http://www.genome.jp/kegg/pathway/map/map00380.html Glycine, serine and threonine metabolism http://www.genome.jp/kegg/pathway/map/map00260.html Histidine metabolism http://www.genome.jp/kegg/pathway/map/map00340.html Amiloride-sensitive amine oxidase [copper-containing] http://www.genome.jp/kegg/pathway/map/map00330.html Arginine and proline metabolism http://www.genome.jp/kegg/pathway/map/map00960.html Alkaloid biosynthesis II map00960 KEGG Amiloride-sensitive amine oxidase [copper-containing] http://www.genome.jp/kegg/pathway/map/map00350.html Tyrosine metabolism map00410 KEGG http://www.genome.jp/kegg/pathway/map/map00410.html beta-Alanine metabolism P19801 UniProtKB http://www.genome.jp/kegg/pathway/map/map00360.html Phenylalanine metabolism Urokinase-type plasminogen activator UniProtKB P00749 Urokinase-type plasminogen activator Amiloride-sensitive cation channel 1, neuronal Amiloride-sensitive cation channel 1, neuronal Q16515 UniProtKB Amiloride-sensitive cation channel 2, neuronal P78348 UniProtKB Amiloride-sensitive cation channel 2, neuronal Amiloride-sensitive sodium channel subunit beta P51168 UniProtKB Amiloride-sensitive sodium channel subunit beta "3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide" "InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" InChI 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol DrugBank DB01001 CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 SMILES 18559-94-9 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01001"> 72.72 5 4 239.3107 4 1 0.941 PipelinePilot 67.582 38 Interleukin-8 UniProtKB P10145 Interleukin-8 C13H21NO3 Salbutamol "3-(1,3-benzoxazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID975546"> 76.577 0 4 292.35345 PipelinePilot 80.87 3 36 4 1.64 975546 PubChem Compound C14H16N2O3S "InChI=1S/C14H16N2O3S/c17-13(16-6-8-18-9-7-16)5-10-20-14-15-11-3-1-2-4-12(11)19-14/h1-4H,5-10H2" InChI C1COCCN1C(=O)CCSC2=NC3=CC=CC=C3O2 SMILES "InChI=1/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H" InChI C13H8F2O3 DrugBank DB00861 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00861"> PipelinePilot 2 3.147 60.079 2 3 250.1976 57.53 26 2 "5-(2,4-difluorophenyl)-2-hydroxybenzoic acid" SMILES OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 Diflunisal 22494-42-4 Thymine C5H6N2O2 DrugBank DB03462 Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html UniProtKB P07650 Thymidine phosphorylase Thymidine phosphorylase 65-71-4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03462"> 2 1 2 15 PipelinePilot 58.2 0 -0.566 126.1133 30.326 CC1=CNC(=O)NC1=O SMILES InChI "InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H" "5-methyl-1H-pyrimidine-2,4-dione" "4-amino-1,2-oxazolidin-3-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00260"> PipelinePilot 64.34 13 -1.788 0 3 2 1 102.0919 22.117 C3H6N2O2 InChI "InChI=1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/f/h5H" UniProtKB P0A6J8 D-alanine--D-alanine ligase A http://www.genome.jp/kegg/pathway/map/map00550.html Peptidoglycan biosynthesis KEGG map00550 D-Alanine metabolism http://www.genome.jp/kegg/pathway/map/map00473.html map00473 KEGG D-alanine--D-alanine ligase A 68-41-7 Cycloserine DrugBank DB00260 NC1CONC1=O SMILES InChI "InChI=1S/C17H19N5O4/c1-3-4-8-22-14-13(15(23)20-17(22)25)21(2)12(19-14)10-26-16(24)11-6-5-7-18-9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,23,25)" CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CN=CC=C3)C SMILES C17H19N5O4 "(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl pyridine-3-carboxylate" PubChem Compound 8301900 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8301900"> 357.36386 6 1.504 7 3 PipelinePilot 45 91.62 106.42 1 C18H22N2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01246"> PipelinePilot 4 93.367 3 4.524 298.446 43 0 31.78 3 SMILES CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12 DB01246 DrugBank 84-96-8 "InChI=1/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3" InChI Trimeprazine "N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine" "(1,3-dioxoisoindol-2-yl)methyl cyclopropanecarboxylate" PubChem Compound 7873186 C13H11NO4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7873186"> 29 1.442 3 60.868 0 PipelinePilot 245.23074 4 4 63.68 InChI "InChI=1S/C13H11NO4/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-18-13(17)8-5-6-8/h1-4,8H,5-7H2" C1CC1C(=O)OCN2C(=O)C3=CC=CC=C3C2=O SMILES 1-(2-chloroethylsulfanyl)-2-nitrobenzene 112799 PubChem Compound C8H8ClNO2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID112799"> 21 217.67262 71.12 0 PipelinePilot 1 55.632 4 3 2.931 InChI "InChI=1S/C8H8ClNO2S/c9-5-6-13-8-4-2-1-3-7(8)10(11)12/h1-4H,5-6H2" SMILES C1=CC=C(C(=C1)[N+](=O)[O-])SCCCl DrugBank DB03052 4-(2-imidazol-1-ylethoxy)benzoic acid Not Available C12H12N2O3 Dazoxiben http://www.genome.jp/kegg/pathway/map/map00590.html Prostaglandin and leukotriene metabolism UniProtKB P24557 Thromboxane-A synthase Thromboxane-A synthase OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1 SMILES InChI "InChI=1/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)/f/h15H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03052"> 29 61.22 PipelinePilot 5 2 1 64.34 232.2353 1.185 4 4417994 PubChem Compound C18H15FN4O4S 4-fluoro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide InChI "InChI=1S/C18H15FN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)15-8-6-14(7-9-15)22-18(24)12-2-4-13(19)5-3-12/h2-11H,1H3,(H,22,24)(H,20,21,23)" COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4417994"> 2.591 402.3995 2 6 100.147 43 118.66 PipelinePilot 3 6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00345"> 50.32 PipelinePilot 4 3 1 24 3 194.1873 92.41 -0.227 Aminohippurate DB00345 DrugBank C9H10N2O3 83881-51-0 "InChI=1/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/f/h11-12H" InChI NC1=CC=C(C=C1)C(=O)NCC(O)=O SMILES 2-[(4-aminobenzoyl)amino]acetic acid <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3003611"> 2.681 2 3 PipelinePilot 21 2 268.06683 58.948 63.64 0 3003611 PubChem Compound 1-(4-bromophenyl)-4-nitroimidazole C9H6BrN3O2 InChI=1S/C9H6BrN3O2/c10-7-1-3-8(4-2-7)12-5-9(11-6-12)13(14)15/h1-6H InChI SMILES C1=CC(=CC=C1N2C=C(N=C2)[N+](=O)[O-])Br [4-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl] 4-nitrobenzoate C23H16N4O6 InChI "InChI=1S/C23H16N4O6/c28-21(13-26-14-24-20-4-2-1-3-19(20)22(26)29)25-16-7-11-18(12-8-16)33-23(30)15-5-9-17(10-6-15)27(31)32/h1-12,14H,13H2,(H,25,28)" SMILES C1=CC=C2C(=C1)C(=O)N(C=N2)CC(=O)NC3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-] <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1491827"> 49 4 7 PipelinePilot 2.919 444.39633 1 7 133.89 116.913 PubChem Compound 1491827 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID34711"> 29.46 49.177 1.963 PipelinePilot 1 2 172.2646 4 32 1 "InChI=1S/C10H20O2/c1-3-5-10(6-4-2)7-9(11)8-12-10/h9,11H,3-8H2,1-2H3" InChI CCCC1(CC(CO1)O)CCC SMILES 34711 PubChem Compound C10H20O2 "5,5-dipropyloxolan-3-ol" "InChI=1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3" InChI 77-19-0 Dicyclomine DB00804 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00804"> 0 2 5.105 3 8 309.4867 91.781 PipelinePilot 29.54 57 2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 SMILES C19H35NO2 C9H17NO2 ethyl N-(1-methylcyclopentyl)carbamate PubChem Compound 262473 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID262473"> 1 171.23679 PipelinePilot 1.972 38.33 46.784 2 3 1 29 "InChI=1S/C9H17NO2/c1-3-12-8(11)10-9(2)6-4-5-7-9/h3-7H2,1-2H3,(H,10,11)" InChI CCOC(=O)NC1(CCCC1)C SMILES "1,3-dimethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzimidazole-5-sulfonamide" InChI "InChI=1S/C19H21N3O3S/c1-21-17-11-10-14(12-18(17)22(2)19(21)23)26(24,25)20-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-12,16,20H,5,7,9H2,1-2H3/t16-/m0/s1" CN1C2=C(C=C(C=C2)S(=O)(=O)NC3CCCC4=CC=CC=C34)N(C1=O)C SMILES C19H21N3O3S PubChem Compound 7335402 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7335402"> 4 PipelinePilot 371.45334 3 3 47 100.075 2.615 78.09 1 (3-bromo-4-methoxyphenyl)methyl (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8311082"> 5 PipelinePilot 106.009 0 7 45 4.469 415.28046 62.56 2 PubChem Compound 8311082 InChI "InChI=1S/C20H19BrN2O3/c1-23(2)17-7-4-14(5-8-17)10-16(12-22)20(24)26-13-15-6-9-19(25-3)18(21)11-15/h4-11H,13H2,1-3H3/b16-10+" SMILES CN(C)C1=CC=C(C=C1)C=C(C#N)C(=O)OCC2=CC(=C(C=C2)OC)Br C20H19BrN2O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04826"> 3.426 PipelinePilot 2 0 286.435 42 34.72 89.234 4 3 1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine 60628-96-8 DrugBank DB04826 C17H22N2S "InChI=1/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3" InChI SMILES CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1 Thenalidine DB04393 DrugBank SMILES OC1=CC(Cl)=CC=C1OC1=CC=C(Cl)C=C1 Enoyl-[acyl-carrier-protein] reductase [NADH] Enoyl-[acyl-carrier-protein] reductase [NADH] UniProtKB O24990 http://www.genome.jp/kegg/pathway/map/map00061.html Fatty acid biosynthesis (path 1) <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04393"> 1 PipelinePilot 2 4.477 29.46 255.097 24 63.602 2 2 5-chloro-2-(4-chlorophenoxy)phenol Diclosan Not Available InChI "InChI=1/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H" C12H8Cl2O2 NADH-ubiquinone oxidoreductase chain 1 NADH-ubiquinone oxidoreductase chain 1 KEGG map00190 Oxidative phosphorylation http://www.genome.jp/kegg/pathway/map/map00190.html Ubiquinone biosynthesis KEGG map00130 http://www.genome.jp/kegg/pathway/map/map00130.html P03886 UniProtKB "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00228"> 0 2.667 9.23 1 0 3 23.062 12 PipelinePilot 184.492 C3H2ClF5O FC(F)OC(F)(F)C(F)Cl SMILES P30049 UniProtKB ATP synthesis http://www.genome.jp/kegg/pathway/map/map00193.html map00193 KEGG ATP synthase delta chain, mitochondrial ATP synthase delta chain, mitochondrial http://www.genome.jp/kegg/pathway/map/map00195.html map00195 KEGG Photosynthesis http://www.genome.jp/kegg/pathway/map/map03070.html Type III secretion system KEGG map03070 http://www.genome.jp/kegg/pathway/map/map02040.html Flagellar assembly KEGG map02040 Oxidative phosphorylation http://www.genome.jp/kegg/pathway/map/map00190.html UniProtKB Q12791 Calcium-activated potassium channel subunit alpha 1 Calcium-activated potassium channel subunit alpha 1 "InChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" InChI Calcium-transporting ATPase type 2C member 1 P98194 UniProtKB Calcium-transporting ATPase type 2C member 1 Glycine receptor subunit alpha-1 P23415 UniProtKB Glycine receptor subunit alpha-1 Glutamate receptor 1 P42261 UniProtKB Glutamate receptor 1 13838-16-9 DB00228 DrugBank Enflurane Potassium voltage-gated channel subfamily A member 1 UniProtKB Q09470 Potassium voltage-gated channel subfamily A member 1 C10H12BrNO <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6545933"> 57.675 25 2 PipelinePilot 242.11238 0 32.26 2 2.069 2 "(2R,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-ol" "InChI=1S/C10H12BrNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-3,5-6,10,12-13H,4H2,1H3/t6-,10-/m1/s1" InChI CC1CC(C2=C(N1)C=CC(=C2)Br)O SMILES PubChem Compound 6545933 8124003 PubChem Compound "2-(4-cyanophenoxy)-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide" "InChI=1S/C20H18N4O5/c1-20(14-5-9-15(28-2)10-6-14)18(26)24(19(27)22-20)23-17(25)12-29-16-7-3-13(11-21)4-8-16/h3-10H,12H2,1-2H3,(H,22,27)(H,23,25)/t20-/m1/s1" InChI SMILES CC1(C(=O)N(C(=O)N1)NC(=O)COC2=CC=C(C=C2)C#N)C3=CC=C(C=C3)OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8124003"> 6 1.607 394.3807 101.145 120.76 47 PipelinePilot 2 6 3 C20H18N4O5 DB00723 DrugBank C11H17NO3 390-28-3 InChI "InChI=1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3" COC1=CC(C(O)C(C)N)=C(OC)C=C1 SMILES "2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00723"> 4 4 64.7 32 PipelinePilot 57.838 1 0.769 211.2576 2 Methoxamine 23155-02-4 UniProtKB P0A749 Aminosugars metabolism KEGG map00530 http://www.genome.jp/kegg/pathway/map/map00530.html UDP-N-acetylglucosamine 1-carboxyvinyltransferase UDP-N-acetylglucosamine 1-carboxyvinyltransferase <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00828"> PipelinePilot -0.319 2 25.206 15 1 79.87 138.059 1 4 "InChI=1/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1/f/h4-5H" InChI "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid" C3H7O4P DrugBank DB00828 CC1OC1P(O)(O)=O SMILES Fosfomycin InChI "InChI=1S/C8H16N2O2/c1-6(2)4-5-10-8(12)7(11)9-3/h6H,4-5H2,1-3H3,(H,9,11)(H,10,12)" CC(C)CCNC(=O)C(=O)NC SMILES C8H16N2O2 N'-methyl-N-(3-methylbutyl)oxamide 3563851 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3563851"> 0 28 2 0.308 46.298 PipelinePilot 2 58.2 172.22484 4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8769"> -0.41 5 3 43.7 37.32 PipelinePilot 0 2 24 133.1888 2-[ethyl(2-hydroxyethyl)amino]ethanol C6H15NO2 InChI "InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3" CCN(CCO)CCO SMILES 8769 PubChem Compound 9274002 PubChem Compound "2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide" C17H21FN6O3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9274002"> 7 2 104.523 145.76 2 49 PipelinePilot 8 0.523 408.45044 InChI "InChI=1S/C17H21FN6O3S/c1-3-23(9-14(25)20-8-12-4-6-13(18)7-5-12)15(26)10-28-17-22-21-11(2)16(27)24(17)19/h4-7H,3,8-10,19H2,1-2H3,(H,20,25)" SMILES CCN(CC(=O)NCC1=CC=C(C=C1)F)C(=O)CSC2=NN=C(C(=O)N2N)C C10H16N2O3 "InChI=1/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01353"> 1 212.2456 PipelinePilot 75.27 53.454 31 4 1.657 3 2 Butethal "5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione" SMILES CCCCC1(CC)C(=O)NC(=O)NC1=O 77-28-1 DrugBank DB01353 InChI "InChI=1S/C21H19N3O3S/c25-16(13-5-7-15-12(9-13)6-8-18(26)23-15)10-24-11-22-20-19(21(24)27)14-3-1-2-4-17(14)28-20/h5,7,9,11H,1-4,6,8,10H2,(H,23,26)" SMILES C1CCC2=C(C1)C3=C(S2)N=CN(C3=O)CC(=O)C4=CC5=C(C=C4)NC(=O)CC5 C21H19N3O3S "3-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one" PubChem Compound 8470326 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8470326"> PipelinePilot 107.469 393.45886 2.827 47 4 5 1 107.08 3 "5-(1-cyclohexenyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione" InChI "InChI=1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/f/h13H" DB01355 DrugBank Hexobarbital <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01355"> 66.48 1.493 2 3 1 61.947 PipelinePilot 1 236.267 33 56-29-1 C12H16N2O3 CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 SMILES 114-86-3 5-AMP-activated protein kinase catalytic subunit alpha-1 5-AMP-activated protein kinase catalytic subunit alpha-1 UniProtKB Q13131 DB00914 DrugBank 1-(diaminomethylidene)-2-(2-phenylethyl)guanidine InChI "InChI=1/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/f/h11-13H2/b14-10+" NC(N)=NC(N)=NCCC1=CC=CC=C1 SMILES C10H15N5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00914"> 1 0.311 59.563 4 102.77 5 205.2596 30 3 PipelinePilot Phenformin C21H25ClN2O3 83881-51-0 OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00341"> 52 1 3 388.888 8 53.01 101.047 PipelinePilot 0.453 5 DB00341 DrugBank InChI "InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/f/h25H" 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid Cetirizine Phensuximide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00832"> PipelinePilot 2 0 189.2105 51.847 25 0.908 2 37.38 1 C11H11NO2 117-89-5 "1-methyl-3-phenylpyrrolidine-2,5-dione" InChI "InChI=1/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3" CN1C(=O)CC(C1=O)C1=CC=CC=C1 SMILES DrugBank DB00832 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8363698"> 3 106.599 0 PipelinePilot 418.89386 5 5 47 95.85 4.295 C20H19ClN2O4S 8363698 PubChem Compound (3-cyanophenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate "InChI=1S/C20H19ClN2O4S/c21-18-9-8-16(20(24)27-17-7-5-6-15(12-17)14-22)13-19(18)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2" InChI C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OC3=CC=CC(=C3)C#N)Cl SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00909"> 94.57 0.411 212.226 3 2 50.298 2 1 22 PipelinePilot UniProtKB P00915 Carbonic anhydrase 1 Carbonic anhydrase 1 Nitrogen metabolism http://www.genome.jp/kegg/pathway/map/map00910.html 68291-97-4 "InChI=1/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)/f/h9H2" InChI NS(=O)(=O)CC1=NOC2=CC=CC=C12 SMILES C8H8N2O3S "1,2-benzoxazol-3-ylmethanesulfonamide" Zonisamide DrugBank DB00909 P35498 UniProtKB Sodium channel protein type 1 subunit alpha Sodium channel protein type 1 subunit alpha C17H25NO3 47141-42-4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01210"> 2 83.28 2 291.3853 4 PipelinePilot 46 6 58.56 2.358 "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one" InChI "InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1" Levobunolol CC(C)(C)NCC(O)COC1=CC=CC2=C1CCCC2=O SMILES DB01210 DrugBank "InChI=1S/C9H12S/c1-2-7-10-8-9-5-3-4-6-9/h2-5H,1,6-8H2" InChI C=CCSCC1=CC=CC1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID528328"> 0 4 2.517 1 PipelinePilot 25.3 22 1 51.383 152.25658 PubChem Compound 528328 "1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene" C9H12S methyl 2-amino-5-hydroxybenzoate C8H9NO3 819940 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID819940"> 2 167.16196 21 1 72.55 2 43.98 0.696 PipelinePilot 4 "InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3" InChI SMILES COC(=O)C1=C(C=CC(=C1)O)N DB01544 DrugBank C16H12FN3O3 InChI "InChI=1/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3" Flunitrazepam SMILES CN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC(=C2)[N+]([O-])=O "5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one" 1622-62-4 UniProtKB Q9BY64 UDP-glucuronosyltransferase 2B28 http://www.genome.jp/kegg/pathway/map/map00040.html Pentose and glucuronate interconversions UDP-glucuronosyltransferase 2B28 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01544"> 313.2832 3 PipelinePilot 0 2.606 4 2 82.548 78.49 35 "1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole" Miconazole C18H14Cl4N2O Cytochrome P450 51 Cytochrome P450 51 UniProtKB P50859 Cytochrome P450 51A1 Cytochrome P450 51A1 UniProtKB Q16850 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01110"> 0 2 39 5.645 27.05 3 103.067 PipelinePilot 416.129 6 22916-47-8 DB01110 DrugBank ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 SMILES Calmodulin Calmodulin P62158 UniProtKB InChI "InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" "3-propyl-1,3-benzoxazole-2-thione" C10H11NOS PubChem Compound 820288 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID820288"> 24 PipelinePilot 3.937 2 2 2 0 44.56 193.26544 57.762 "InChI=1S/C10H11NOS/c1-2-7-11-8-5-3-4-6-9(8)12-10(11)13/h3-6H,2,7H2,1H3" InChI SMILES CCCN1C2=CC=CC=C2OC1=S "InChI=1/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3" InChI Terbinafine 91161-71-6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00857"> 3.24 PipelinePilot 5.335 291.4299 1 0 98.075 47 6 2 DB00857 DrugBank "N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine" SMILES CN(CC=CC#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 Squalene monooxygenase http://www.genome.jp/kegg/pathway/map/map00900.html KEGG map00900 Terpenoid biosynthesis http://www.genome.jp/kegg/pathway/map/map00100.html Biosynthesis of steroids Squalene monooxygenase Q14534 UniProtKB C21H25N N-[2-(methyl-(2-phenylethyl)amino)propyl]-N-phenylpropanamide "InChI=1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3" InChI CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1 SMILES 61-50-7 C21H28N2O DrugBank DB01502 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01502"> PipelinePilot 100.468 324.4598 23.55 2 8 4.244 52 2 0 Diampromide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00272"> PipelinePilot 2 1 54.7 -0.294 2 32.645 111.1451 17 2 Betazole InChI "InChI=1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h8H" 105-20-4 2-(2H-pyrazol-3-yl)ethanamine DrugBank DB00272 Histamine H2 receptor Histamine H2 receptor UniProtKB P25021 C5H9N3 NCCC1=CC=NN1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID809461"> PipelinePilot 31 83.65 4 1.78 71.47 294.30145 2 3 2 "InChI=1S/C13H11FN2O3S/c14-11-6-4-5-10(9-11)13(17)15-16-20(18,19)12-7-2-1-3-8-12/h1-9,16H,(H,15,17)" InChI C1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=CC(=CC=C2)F SMILES C13H11FN2O3S N'-(benzenesulfonyl)-3-fluorobenzohydrazide PubChem Compound 809461 C12H18O CC(C)C1=CC=CC(C(C)C)=C1O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00818"> 31 3.976 178.2707 1 2 20.23 1 56.133 1 PipelinePilot DrugBank DB00818 InChI "InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" "2,6-di(propan-2-yl)phenol" Propofol 2078-54-8 4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one "InChI=1S/C21H23N3O4S/c25-19(16-6-3-14-29-16)17-18(15-5-1-2-7-22-15)24(21(27)20(17)26)9-4-8-23-10-12-28-13-11-23/h1-3,5-7,14,18,26H,4,8-13H2" InChI SMILES C1COCCN1CCCN2C(C(=C(C2=O)O)C(=O)C3=CC=CS3)C4=CC=CC=N4 C21H23N3O4S 661857 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID661857"> 4 PipelinePilot 52 1.399 6 111.21 413.49002 1 112.062 7 C24H23N5O3 6501113 PubChem Compound InChI "InChI=1S/C24H23N5O3/c1-16-6-8-17(9-7-16)14-26-24-27-22(19-5-4-12-25-15-19)28-29(24)23(30)18-10-11-20(31-2)21(13-18)32-3/h4-13,15H,14H2,1-3H3,(H,26,27,28)" CC1=CC=C(C=C1)CNC2=NC(=NN2C(=O)C3=CC(=C(C=C3)OC)OC)C4=CN=CC=C4 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6501113"> 3.628 91.16 55 7 1 119.263 429.47113 7 PipelinePilot 4 "(3,4-dimethoxyphenyl)-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone" C16H30O "(10E,12Z)-hexadeca-10,12-dien-1-ol" Bombykol "InChI=1/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4+,7-6+" InChI CCCC=CC=CCCCCCCCCCO SMILES Not Available <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02982"> 79.579 20.23 47 12 PipelinePilot 238.4088 5.555 1 1 0 DB02982 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01170"> 1 198.3085 59.458 1.186 PipelinePilot 36 2 67.64 4 3 P25100 UniProtKB Alpha-1D adrenergic receptor Alpha-1D adrenergic receptor 645-43-2 DrugBank DB01170 Alpha-2C adrenergic receptor UniProtKB P18825 Alpha-2C adrenergic receptor 2-[2-(azocan-1-yl)ethyl]guanidine Guanethidine C10H22N4 P18089 UniProtKB Alpha-2B adrenergic receptor Alpha-2B adrenergic receptor InChI "InChI=1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/f/h11-12H2" NC(N)=NCCN1CCCCCCC1 SMILES Alpha-2A adrenergic receptor UniProtKB P08913 Alpha-2A adrenergic receptor InChI "InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/f/h20H2" 36894-69-6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00598"> 8 328.4055 4 PipelinePilot 95.58 48 2 93.929 4 2.355 C19H24N2O3 DB00598 DrugBank CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 SMILES 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide Labetalol OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O SMILES Q8ZYG5 UniProtKB Small nuclear ribonucleoprotein homolog Small nuclear ribonucleoprotein homolog C9H12N2O6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02745"> 2 4 2 119.32 -2.451 244.2014 PipelinePilot 52.64 29 6 Uridine O26745 UniProtKB Putative snRNP Sm-like protein Putative snRNP Sm-like protein InChI "InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/f/h10H" "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione" Nucleoside-specific channel-forming protein tsx precursor Nucleoside-specific channel-forming protein tsx precursor UniProtKB P0A927 DrugBank DB02745 58-96-8 Dextromoramide C25H32N2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01529"> 32.78 0 117.494 6 3 61 PipelinePilot 392.5338 3.567 4 "InChI=1/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3" InChI CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 SMILES 61-50-7 DrugBank DB01529 "3-methyl-4-morpholin-4-yl-2,2-di(phenyl)-1-pyrrolidin-1-ylbutan-1-one" 85 kDa calcium-independent phospholipase A2 85 kDa calcium-independent phospholipase A2 http://www.genome.jp/kegg/pathway/map/map00564.html Glycerophospholipid metabolism O60733 UniProtKB CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2 SMILES 83-89-6 "N'-(6-chloro-2-methoxyacridin-9-yl)-N,N-diethylpentane-1,4-diamine" Prostaglandin and leukotriene metabolism http://www.genome.jp/kegg/pathway/map/map00590.html Arachidonate 5-lipoxygenase UniProtKB P09917 Arachidonate 5-lipoxygenase Multidrug resistance protein 1 Multidrug resistance protein 1 UniProtKB P08183 DB01103 DrugBank "InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/f/h25H" InChI Quinacrine Cytosolic phospholipase A2 Glycerophospholipid metabolism http://www.genome.jp/kegg/pathway/map/map00564.html P47712 UniProtKB Cytosolic phospholipase A2 C23H30ClN3O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01103"> 3 58 PipelinePilot 399.957 37.39 4 1 118.961 9 5.666 DrugBank DB00825 Menthol InChI "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" 2216-51-5 Transient receptor potential cation channel subfamily V member 3 Transient receptor potential cation channel subfamily V member 3 UniProtKB Q8NET8 C10H20O Transient receptor potential cation channel subfamily A member 1 Transient receptor potential cation channel subfamily A member 1 O75762 UniProtKB "(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol" Transient receptor potential cation channel subfamily M member 8 Q7Z2W7 UniProtKB Transient receptor potential cation channel subfamily M member 8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00825"> 1 1 1 PipelinePilot 2.779 31 20.23 1 47.444 156.2652 SMILES CC(C)C1CCC(C)CC1O Aminacrine 95-13-6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02842"> 2 322.4042 2.015 3 PipelinePilot 4 46 5 97.119 71.25 C19H22N4O InChI "InChI=1/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)/f/h21H,20H2" SMILES CN(C)CCCNC(=O)C1=CC=CC2=C(N)C3=C(C=CC=C3)N=C12 acridin-9-amine DrugBank DB02842 2-(3-aminopropylamino)ethylsulfanylphosphonic acid "InChI=1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h8-9H" InChI Amifostine Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 UniProtKB P22413 http://www.genome.jp/kegg/pathway/map/map00740.html map00740 KEGG Riboflavin metabolism http://www.genome.jp/kegg/pathway/map/map00500.html Starch and sucrose metabolism KEGG map00500 KEGG map00760 http://www.genome.jp/kegg/pathway/map/map00760.html Nicotinate and nicotinamide metabolism Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html map00770 KEGG Pantothenate and CoA biosynthesis http://www.genome.jp/kegg/pathway/map/map00770.html DrugBank DB01143 20537-88-6 P10696 UniProtKB Alkaline phosphatase, placental-like gamma-Hexachlorocyclohexane degradation map00361 KEGG http://www.genome.jp/kegg/pathway/map/map00361.html Alkaline phosphatase, placental-like <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01143"> PipelinePilot 6 50.543 130.69 214.223 -0.849 4 27 0 7 C5H15N2O3PS SMILES NCCCNCCSP(O)(O)=O Q9P0X4 UniProtKB Voltage-dependent T-type calcium channel subunit alpha-1I Voltage-dependent T-type calcium channel subunit alpha-1I "5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00617"> 0 3 37.723 PipelinePilot 157.1671 1 46.61 22 1 1.012 DrugBank DB00617 C7H11NO3 SMILES CCC1(C)OC(=O)N(C)C1=O 115-67-3 Paramethadione InChI "InChI=1/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3" "InChI=1S/C14H10N4O4/c1-7-10(6-15)12(19)16-13(20)11(7)18-17-9-4-2-8(3-5-9)14(21)22/h2-5,17H,1H3,(H,21,22)(H,16,19,20)/b18-11-" InChI SMILES CC1=C(C(=O)NC(=O)C1=NNC2=CC=C(C=C2)C(=O)O)C#N "4-[(2Z)-2-(5-cyano-4-methyl-2,6-dioxopyridin-3-ylidene)hydrazinyl]benzoic acid" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5867214"> 32 2 7 3 131.65 75.193 3 298.2536 1.256 PipelinePilot 5867214 PubChem Compound C14H10N4O4 DNA topoisomerase 2-alpha P11388 UniProtKB DNA topoisomerase 2-alpha DrugBank DB01645 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01645"> 86.99 270.2369 1 70.822 3 2.14 3 5 PipelinePilot 30 446-72-0 C15H10O5 "InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" InChI Estrogen receptor beta UniProtKB Q92731 Estrogen receptor beta "5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one" SMILES OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O UniProtKB Q14289 Protein tyrosine kinase 2 beta Protein tyrosine kinase 2 beta Genistein 108-95-2 DrugBank DB03255 C6H6O Phenol 2-monooxygenase UniProtKB P15245 Phenol 2-monooxygenase http://www.genome.jp/kegg/pathway/map/map00361.html gamma-Hexachlorocyclohexane degradation InChI "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" phenol OC1=CC=CC=C1 SMILES Bacillolysin Bacillolysin P43133 UniProtKB Phenol <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03255"> 1 1 94.1112 27.752 0 13 PipelinePilot 1.588 20.23 1 Carboxin DrugBank DB04657 3736-77-4 InChI "InChI=1/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H" SMILES CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04657"> 3 66.99 29 2 1 63.63 235.302 1.6 PipelinePilot 2 C12H13NO2S "2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide" DB02701 DrugBank 98-92-0 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02701"> 15 1 PipelinePilot 1 55.98 1 2 -0.319 122.1246 32.481 NC(=O)C1=CC=CN=C1 SMILES ADP-ribosyl cyclase 2 UniProtKB Q10588 ADP-ribosyl cyclase 2 Nicotinate and nicotinamide metabolism http://www.genome.jp/kegg/pathway/map/map00760.html NAD-dependent deacetylase 2 UniProtKB O30124 NAD-dependent deacetylase 2 C6H6N2O pyridine-3-carboxamide O08349 UniProtKB Malate dehydrogenase http://www.genome.jp/kegg/pathway/map/map00020.html Citrate cycle (TCA cycle) KEGG map00020 Malate dehydrogenase "InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2" InChI Nicotinamide UniProtKB P09874 Poly [ADP-ribose] polymerase 1 Poly [ADP-ribose] polymerase 1 InChI "InChI=1S/C16H15ClN2O2/c17-13-8-6-12(7-9-13)16(21)18-11-10-15(20)19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,21)(H,19,20)" SMILES C1=CC=C(C=C1)NC(=O)CCNC(=O)C2=CC=C(C=C2)Cl <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7732830"> PipelinePilot 5 36 2.587 2 302.7555 2 58.2 2 81.62 7732830 PubChem Compound N-(3-anilino-3-oxopropyl)-4-chlorobenzamide C16H15ClN2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00306"> 0 252.3095 3 57.69 1 1.929 PipelinePilot 38 67.84 4 DrugBank DB00306 C13H20N2O3 Talbutal SMILES CCC(C)C1(CC=C)C(=O)N(C)C(=O)N(C)C1=O 115-44-6 "5-butan-2-yl-1,3-dimethyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione" "InChI=1/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3" InChI "InChI=1S/C18H22N4O3S/c1-15(23)20-17-2-4-18(5-3-17)26(24,25)22-12-10-21(11-13-22)14-16-6-8-19-9-7-16/h2-9H,10-14H2,1H3,(H,20,23)" InChI SMILES CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC=NC=C3 C18H22N4O3S PubChem Compound 1341058 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1341058"> 374.45728 99.597 48 5 5 1 PipelinePilot 3 90.99 0.457 N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylphenyl]acetamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID905960"> 0.815 2 48.215 43.37 23 PipelinePilot 178.1846 0 0 3 C10H10O3 "3-methyl-7,8-dihydro-6H-chromene-4,5-dione" "InChI=1S/C10H10O3/c1-6-5-13-8-4-2-3-7(11)9(8)10(6)12/h5H,2-4H2,1H3" InChI CC1=COC2=C(C1=O)C(=O)CCC2 SMILES PubChem Compound 905960 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00235"> PipelinePilot 2 1 65.78 61.137 211.2194 25 0.356 3 1 Milrinone DrugBank DB00235 Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html cAMP-specific 3,5-cyclic phosphodiesterase 4A cAMP-specific 3,5-cyclic phosphodiesterase 4A P27815 UniProtKB CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1 SMILES cGMP-inhibited 3,5-cyclic phosphodiesterase A UniProtKB Q14432 Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html cGMP-inhibited 3,5-cyclic phosphodiesterase A 78415-72-2 C12H9N3O "InChI=1/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)/f/h15H" InChI 6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile "(3E)-3-[(4,8-dimethoxynaphthalen-1-yl)methylidene]-1H-indol-2-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID951896"> 4 3 PipelinePilot 3 3.606 331.3646 1 47.56 97.327 42 InChI "InChI=1S/C21H17NO3/c1-24-18-11-10-13(20-15(18)7-5-9-19(20)25-2)12-16-14-6-3-4-8-17(14)22-21(16)23/h3-12H,1-2H3,(H,22,23)/b16-12+" SMILES COC1=C2C=CC=C(C2=C(C=C1)C=C3C4=CC=CC=C4NC3=O)OC C21H17NO3 PubChem Compound 951896 "InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m0/s1" InChI SMILES C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6603799"> 2.631 75.324 52.49 3 36 3 PipelinePilot 3 255.31168 1 C16H17NO2 PubChem Compound 6603799 "(1S)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol" C15H10ClNO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7454775"> 29 50.09 PipelinePilot 2 3.812 4 3 0 72.74 271.6984 PubChem Compound 7454775 (3-chlorophenyl)methyl 3-cyanobenzoate InChI "InChI=1S/C15H10ClNO2/c16-14-6-2-4-12(8-14)10-19-15(18)13-5-1-3-11(7-13)9-17/h1-8H,10H2" SMILES C1=CC(=CC(=C1)Cl)COC(=O)C2=CC=CC(=C2)C#N <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5472328"> 4.314 42 103.132 7 4 PipelinePilot 362.46643 3 119.92 2 5472328 PubChem Compound C17H18N2O3S2 InChI "InChI=1S/C17H18N2O3S2/c1-2-22-16(20)14-12-8-9-21-10-13(12)24-15(14)19-17(23)18-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H2,18,19,23)" CCOC(=O)C1=C(SC2=C1CCOC2)NC(=S)NC3=CC=CC=C3 SMILES "ethyl 2-(phenylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" "3-ethyl-3-methylpyrrolidine-2,5-dione" 77-67-8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00593"> 1 PipelinePilot 1 21 1 141.1677 2 46.17 0.543 35.957 Ethosuximide SMILES CCC1(C)CC(=O)NC1=O C7H11NO2 InChI "InChI=1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/f/h8H" DrugBank DB00593 "3-tert-butyl-4-nitroso-2H-1,2-oxazol-5-one" InChI "InChI=1S/C7H10N2O3/c1-7(2,3)5-4(8-11)6(10)12-9-5/h9H,1-3H3" SMILES CC(C)(C)C1=C(C(=O)ON1)N=O PubChem Compound 545382 C7H10N2O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID545382"> PipelinePilot 1 5 45.302 67.76 170.1659 22 1 0.758 2 DrugBank DB00816 SMILES CC(C)NCC(O)C1=CC(O)=CC(O)=C1 InChI "InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3" "5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00816"> 4 32 57.822 1.099 4 PipelinePilot 4 211.2576 72.72 1 C11H17NO3 Orciprenaline 586-06-1 CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01124"> PipelinePilot 70.269 3 2 2.336 1 36 83.65 5 270.348 Tolbutamide C12H18N2O3S DB01124 DrugBank 1-butyl-3-(4-methylphenyl)sulfonylurea InChI "InChI=1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/f/h13-14H" 64-77-7 "InChI=1S/C21H26N2O4S/c1-11(2)16-9-7-8-12(3)19(16)23-17(25)10-27-21(26)18-13(4)14(5)28-20(18)22-15(6)24/h7-9,11H,10H2,1-6H3,(H,22,24)(H,23,25)" InChI SMILES CC1=C(C(=CC=C1)C(C)C)NC(=O)COC(=O)C2=C(SC(=C2C)C)NC(=O)C 7306282 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7306282"> 112.74 402.50714 54 7 2 3.54 110.572 2 PipelinePilot 4 "[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate" C21H26N2O4S C6H4N2O5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID11348"> 17 1.376 5 1 PipelinePilot 184.10635 42.401 111.87 2 1 PubChem Compound 11348 "3,4-dinitrophenol" "InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" InChI SMILES C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-] PubChem Compound 8898248 "4-(2,5-dioxopyrrolidin-1-yl)-N-[4-(tetrazol-1-yl)phenyl]benzamide" C18H14N6O3 InChI "InChI=1S/C18H14N6O3/c25-16-9-10-17(26)24(16)15-5-1-12(2-6-15)18(27)20-13-3-7-14(8-4-13)23-11-19-21-22-23/h1-8,11H,9-10H2,(H,20,27)" SMILES C1CC(=O)N(C1=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)N4C=NN=N4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8898248"> 96.945 362.34216 110.08 PipelinePilot 4 4 41 6 0.661 1 UniProtKB P23965 3,2-trans-enoyl-CoA isomerase, mitochondrial Fatty acid metabolism KEGG map00071 http://www.genome.jp/kegg/pathway/map/map00071.html 3,2-trans-enoyl-CoA isomerase, mitochondrial P35032 UniProtKB Trypsin-2 Trypsin-2 NC(=[NH2+])C1=CC=CC=C1 SMILES InChI "InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1/fC7H9N2/h8-9H2/q+1" UniProtKB Q9Y5Y6 Suppressor of tumorigenicity protein 14 Suppressor of tumorigenicity protein 14 Metal homeostasis factor ATX1 Metal homeostasis factor ATX1 UniProtKB P38636 Benzamidine C7H9N2 Kallikrein-6 UniProtKB Q92876 Kallikrein-6 DrugBank DB03127 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03127"> 51.61 2 PipelinePilot 1 0 121.1598 0.783 37.495 18 1 Anionic trypsin-2 Anionic trypsin-2 UniProtKB P00763 Ferredoxin-2 P00237 UniProtKB Ferredoxin-2 benzenecarboximidamide 618-39-3 Trypsin-3 Trypsin-3 P35030 UniProtKB <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8658494"> 372.4381 46 2.332 100.903 5 2 8 2 PipelinePilot 109.8 [2-(3-acetamidoanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate "InChI=1S/C19H20N2O4S/c1-3-26-17-10-5-4-9-16(17)19(24)25-12-18(23)21-15-8-6-7-14(11-15)20-13(2)22/h4-11H,3,12H2,1-2H3,(H,20,22)(H,21,23)" InChI SMILES CCSC1=CC=CC=C1C(=O)OCC(=O)NC2=CC=CC(=C2)NC(=O)C C19H20N2O4S PubChem Compound 8658494 C13H13N5O4 5204426 PubChem Compound "3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione" "InChI=1S/C13H13N5O4/c1-16-11-10(12(19)15-13(16)20)17(7-14-11)6-8-2-4-9(5-3-8)18(21)22/h2-5,7,10-11H,6H2,1H3,(H,15,19,20)" InChI SMILES CN1C2C(C(=O)NC1=O)N(C=N2)CC3=CC=C(C=C3)[N+](=O)[O-] <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5204426"> 0.257 35 1 3 3 PipelinePilot 303.2734 6 75.566 110.82 DrugBank DB04840 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04840"> 2 26 PipelinePilot 1 1.082 175.2303 52.914 2 53.11 1 [H]N=C(N)N1CCC2=CC=CC=C2C1 SMILES "InChI=1/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/f/h11H,12H2/b11-10+" InChI Debrisoquin 1131-64-2 C10H13N3 "3,4-dihydro-1H-isoquinoline-2-carboximidamide" SMILES CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC Dibucaine 2-butoxy-N-(2-diethylaminoethyl)quinoline-4-carboxamide C20H29N3O2 DB00527 DrugBank 85-79-0 InChI "InChI=1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/f/h21H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00527"> 54 343.4632 PipelinePilot 54.46 101.621 2 4 3.912 10 1 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00695"> 131.01 32 2 330.744 PipelinePilot 76.826 5 3 1.403 5 SMILES NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O Furosemide "InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/f/h16H,14H2" InChI DrugBank DB00695 C12H11ClN2O5S 54-31-9 Q13621 UniProtKB Solute carrier family 12 member 1 Solute carrier family 12 member 1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3312667"> 2 1 2 7 313.45703 5.349 45 54.4 95.431 PipelinePilot 3312667 PubChem Compound "InChI=1S/C19H23NOS/c1-3-4-5-16-8-10-17(11-9-16)20-19(21)14-22-18-12-6-15(2)7-13-18/h6-13H,3-5,14H2,1-2H3,(H,20,21)" InChI SMILES CCCCC1=CC=C(C=C1)NC(=O)CSC2=CC=C(C=C2)C N-(4-butylphenyl)-2-(4-methylphenyl)sulfanylacetamide C19H23NOS 527-17-3 InChI InChI=1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3 "2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01927"> 0 48.457 PipelinePilot 2 34.14 2.473 0 24 1 164.2011 DB01927 DrugBank Duroquinone SMILES CC1=C(C)C(=O)C(C)=C(C)C1=O NAD(P)H dehydrogenase [quinone] 1 NAD(P)H dehydrogenase [quinone] 1 P05982 UniProtKB C10H12O2 C12H14FNO PubChem Compound 4770422 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4770422"> 2 PipelinePilot 2 207.24406 59.435 20.31 2.874 0 29 2 3-fluoro-4-piperidin-1-ylbenzaldehyde InChI "InChI=1S/C12H14FNO/c13-11-8-10(9-15)4-5-12(11)14-6-2-1-3-7-14/h4-5,8-9H,1-3,6-7H2" C1CCN(CC1)C2=C(C=C(C=C2)C=O)F SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID354023"> 4 314.37888 4 45 86.681 1.266 0 49.85 3 PipelinePilot C18H22N2O3 "1'-(2-morpholin-4-ylethyl)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione" InChI "InChI=1S/C18H22N2O3/c21-16-13-18(6-5-14-3-1-2-4-15(14)18)17(22)20(16)8-7-19-9-11-23-12-10-19/h1-4H,5-13H2" SMILES C1CC2(CC(=O)N(C2=O)CCN3CCOCC3)C4=CC=CC=C41 354023 PubChem Compound PubChem Compound 7535656 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7535656"> 286.3009 2 58.2 2 83.23 1.76 3 36 4 PipelinePilot C16H15FN2O2 "2-(4-fluorophenyl)-N'-[1-(4-oxocyclohexa-2,5-dien-1-ylidene)ethyl]acetohydrazide" "InChI=1S/C16H15FN2O2/c1-11(13-4-8-15(20)9-5-13)18-19-16(21)10-12-2-6-14(17)7-3-12/h2-9,18H,10H2,1H3,(H,19,21)" InChI SMILES CC(=C1C=CC(=O)C=C1)NNC(=O)CC2=CC=C(C=C2)F "1,5-diphenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide" C23H16F3N3O InChI "InChI=1S/C23H16F3N3O/c24-23(25,26)17-10-7-11-18(14-17)28-22(30)20-15-27-29(19-12-5-2-6-13-19)21(20)16-8-3-1-4-9-16/h1-15H,(H,28,30)" SMILES C1=CC=C(C=C1)C2=C(C=NN2C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F PubChem Compound 985839 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID985839"> 2 5.593 108.661 5 46 PipelinePilot 1 46.92 4 407.38785 C13H10ClN3O5 (3-cyano-4-imino-2-oxopentyl) 2-chloro-4-nitrobenzoate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7648165"> 136.82 323.6886 76.574 PipelinePilot 7 1 32 7 1 1.646 7648165 PubChem Compound InChI "InChI=1S/C13H10ClN3O5/c1-7(16)10(5-15)12(18)6-22-13(19)9-3-2-8(17(20)21)4-11(9)14/h2-4,10,16H,6H2,1H3" CC(=N)C(C#N)C(=O)COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Cl SMILES ethyl 1-[2-[3-(4-oxo-1H-quinazolin-2-yl)propanoyloxy]acetyl]piperidine-4-carboxylate C21H25N3O6 "InChI=1S/C21H25N3O6/c1-2-29-21(28)14-9-11-24(12-10-14)18(25)13-30-19(26)8-7-17-22-16-6-4-3-5-15(16)20(27)23-17/h3-6,14H,2,7-13H2,1H3,(H,22,23,27)" InChI SMILES CCOC(=O)C1CCN(CC1)C(=O)COC(=O)CCC2=NC(=O)C3=CC=CC=C3N2 7152174 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7152174"> PipelinePilot 1 55 0.842 415.4397 8 106.138 3 114.37 9 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00465"> 3 70.194 3 1 255.2686 59.3 32 2.832 PipelinePilot 3 SMILES OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1 "InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/f/h18H" InChI "5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid" DB00465 DrugBank 66635-83-4 C15H13NO3 Ketorolac DB00564 DrugBank Carbamazepine "InChI=1/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)/f/h16H2" InChI benzo[b][1]benzazepine-11-carboxamide C15H12N2O NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00564"> 1 2.679 71.887 1 PipelinePilot 3 30 236.2686 46.33 0 298-46-4 C20H28N2O2 "N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide" InChI "InChI=1S/C20H28N2O2/c1-14(2)24-19-11-8-16(9-12-19)20(23)22-21-18-10-7-15-5-3-4-6-17(15)13-18/h8-9,11-12,14-15,17H,3-7,10,13H2,1-2H3,(H,22,23)/b21-18-/t15-,17-/m0/s1" CC(C)OC1=CC=C(C=C1)C(=O)NN=C2CCC3CCCCC3C2 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9215374"> PipelinePilot 52 4 95.469 4.162 3 1 50.69 3 328.44852 9215374 PubChem Compound Ephedrine "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" InChI "(1R,2S)-2-methylamino-1-phenylpropan-1-ol" 299-42-3 SMILES CNC(C)C(O)C1=CC=CC=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01364"> 2 27 PipelinePilot 32.26 3 165.2322 1.234 2 49.686 1 C10H15NO DrugBank DB01364 Dienestrol Estrogen receptor UniProtKB P03372 Estrogen receptor 84-17-3 "4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00890"> 2 38 266.3343 PipelinePilot 4.692 2 83.783 40.46 2 3 DB00890 DrugBank "InChI=1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3" InChI SMILES CC=C(C1=CC=C(O)C=C1)C(=CC)C1=CC=C(O)C=C1 C18H18O2 "InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" InChI OCC(=O)CO SMILES 96-26-4 DrugBank DB01775 "1,3-dihydroxypropan-2-one" C3H6O3 Dihydroxyacetone <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01775"> 12 3 57.53 0 19.599 90.0779 PipelinePilot 2 2 -1.448 C12H16ClN3O 46394 PubChem Compound InChI "InChI=1S/C12H16ClN3O/c1-16(2)7-3-6-14-12-15-10-8-9(13)4-5-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)" CN(C)CCCNC1=NC2=C(O1)C=CC(=C2)Cl SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID46394"> 253.72794 33 2 68.298 3 41.3 1 PipelinePilot 5 2.099 "N'-(5-chloro-1,3-benzoxazol-2-yl)-N,N-dimethylpropane-1,3-diamine" Metixene Muscarinic acetylcholine receptor M5 P08912 UniProtKB Muscarinic acetylcholine receptor M5 C20H23NS 4969-02-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00340"> 97.167 2 45 PipelinePilot 2 309.468 28.54 0 4 5.073 "InChI=1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3" InChI SMILES CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1 DB00340 DrugBank 1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine "(2,6-dimethylphenyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate" PubChem Compound 3645996 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3645996"> 43 5 3 0 342.3492 PipelinePilot 4 90.047 84.74 2.156 C17H18N4O4 "InChI=1S/C17H18N4O4/c1-10-6-5-7-11(2)14(10)25-12(22)8-21-9-18-15-13(21)16(23)20(4)17(24)19(15)3/h5-7,9H,8H2,1-4H3" InChI CC1=C(C(=CC=C1)C)OC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C SMILES DB00996 DrugBank 2-[1-(aminomethyl)cyclohexyl]acetic acid "InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H" InChI C9H17NO2 60142-96-3 Adenosine A1 receptor Adenosine A1 receptor UniProtKB P30542 NCC1(CCCCC1)CC(O)=O SMILES Gabapentin <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00996"> -1.486 1 171.2368 63.31 2 3 PipelinePilot 3 29 40.785 Q00975 UniProtKB Voltage-dependent N-type calcium channel subunit alpha-1B Voltage-dependent N-type calcium channel subunit alpha-1B "(4Z)-2-bromo-4-[[[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]amino]methylidene]-6-methoxycyclohexa-2,5-dien-1-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6273724"> 4 0.705 391.2226 98.412 86.86 3 39 6 1 PipelinePilot C15H15BrN6O2 InChI "InChI=1S/C15H15BrN6O2/c1-9-4-10(2)22(20-9)15-19-17-8-21(15)18-7-11-5-12(16)14(23)13(6-11)24-3/h4-8,18H,1-3H3/b11-7+" CC1=CC(=NN1C2=NN=CN2NC=C3C=C(C(=O)C(=C3)Br)OC)C SMILES 6273724 PubChem Compound InChI "InChI=1S/C17H17F2NO3S/c1-3-5-11-8-14(24-10(11)2)17(22)23-9-15(21)20-16-12(18)6-4-7-13(16)19/h4,6-8H,3,5,9H2,1-2H3,(H,20,21)" CCCC1=C(SC(=C1)C(=O)OCC(=O)NC2=C(C=CC=C2F)F)C SMILES PubChem Compound 7418885 "[2-(2,6-difluoroanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate" C17H17F2NO3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7418885"> 1 88.517 83.64 PipelinePilot 41 7 4.23 2 353.38358 3 Diethylpropion C13H19NO <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00937"> 205.2961 0 2 PipelinePilot 20.31 2.757 34 5 63.879 1 2-diethylamino-1-phenylpropan-1-one SMILES CCN(CC)C(C)C(=O)C1=CC=CC=C1 DB00937 DrugBank "InChI=1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3" InChI 134-80-5 InChI "InChI=1S/C11H13N3/c1-7-9(5-12)11(3,4)10(6-13)8(2)14-7/h9H,1-4H3" CC1=NC(=C(C(C1C#N)(C)C)C#N)C SMILES PubChem Compound 7426798 "2,4,4,6-tetramethyl-3H-pyridine-3,5-dicarbonitrile" C11H13N3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7426798"> 0 187.24101 55.829 27 3 59.94 0 PipelinePilot 1 1.148 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7929507"> 109.429 1 371.57922 4 PipelinePilot 1 57.34 59 5 5.934 InChI "InChI=1S/C23H33NOS/c1-3-15-4-5-20-19(9-15)10-21(26-20)22(25)24-14(2)23-11-16-6-17(12-23)8-18(7-16)13-23/h10,14-18H,3-9,11-13H2,1-2H3,(H,24,25)/t14-,15+,16?,17?,18?,23?/m0/s1" CCC1CCC2=C(C1)C=C(S2)C(=O)NC(C)C34CC5CC(C3)CC(C5)C4 SMILES "(5R)-N-[(1S)-1-(1-adamantyl)ethyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide" C23H33NOS PubChem Compound 7929507 C4H8Cl2O4S 79428 PubChem Compound InChI "InChI=1S/C4H8Cl2O4S/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2" C(CCl)OS(=O)(=O)OCCCl SMILES bis(2-chloroethyl) sulfate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID79428"> 0 19 6 60.98 0.801 41.959 0 223.07492 PipelinePilot 4 InChI "InChI=1S/C11H14N2O2/c1-9(14)13-11(15)7-8-12(13)10-5-3-2-4-6-10/h2-6,11,15H,7-8H2,1H3/t11-/m0/s1" CC(=O)N1C(CCN1C2=CC=CC=C2)O SMILES 744233 PubChem Compound C11H14N2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID744233"> 206.24106 1 3 2 56.041 1 29 PipelinePilot 43.78 1.119 1-[(5S)-5-hydroxy-2-phenylpyrazolidin-1-yl]ethanone PubChem Compound 559 C5H11N3O 2-(4-oxobutyl)guanidine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID559"> 4 34.709 129.16034 PipelinePilot -0.709 4 2 81.47 0 20 "InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)" InChI C(CC=O)CN=C(N)N SMILES PubChem Compound 7508134 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7508134"> 38 PipelinePilot 83.954 330.29214 2 2.199 1 6 7 110.45 C16H14N2O6 [2-(2-nitroanilino)-2-oxoethyl] 4-methoxybenzoate InChI "InChI=1S/C16H14N2O6/c1-23-12-8-6-11(7-9-12)16(20)24-10-15(19)17-13-4-2-3-5-14(13)18(21)22/h2-9H,10H2,1H3,(H,17,19)" SMILES COC1=CC=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2[N+](=O)[O-] UniProtKB P06401 Progesterone receptor Progesterone receptor DrugBank DB04787 "5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile" SMILES CN1C(=CC=C1C1=CC2=C(NC(=S)OC2(C)C)C=C1)C#N Tanaproget C16H15N3OS InChI "InChI=1/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)/f/h18H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04787"> 297.375 88.43 PipelinePilot 1 4.58 82.07 3 36 3 1 Not Available DrugBank DB01131 500-92-5 "InChI=1/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)/f/h16H,13-14H2/b15-10+,17-11u" InChI CC(C)N=C(N)N=C(N)NC1=CC=C(Cl)C=C1 SMILES C11H16ClN5 1-[amino-[(4-chlorophenyl)amino]methylidene]-2-propan-2-ylguanidine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01131"> 5 4 PipelinePilot 3 1.58 88.79 1 68.841 33 253.731 Proguanil 102767-28-2 Synaptic vesicle glycoprotein 2A Synaptic vesicle glycoprotein 2A UniProtKB Q7L0J3 SMILES CCC(N1CCCC1=O)C(N)=O Levetiracetam (2R)-2-(2-oxopyrrolidin-1-yl)butanamide DB01202 DrugBank InChI "InChI=1/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1/f/h9H2" C8H14N2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01202"> -0.304 170.209 3 44.078 1 1 63.4 2 26 PipelinePilot 2-acetamido-3-(2-fluorophenyl)propanoic acid 99935 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID99935"> 4 1.1 2 54.776 225.21628 66.39 1 3 28 PipelinePilot C11H12FNO3 InChI "InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)" CC(=O)NC(CC1=CC=CC=C1F)C(=O)O SMILES C17H20F6N2O3 Flecainide DB01195 DrugBank InChI "InChI=1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/f/h25H" "N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide" 54143-55-4 SMILES FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01195"> 414.3427 59.59 2 9 3.568 PipelinePilot 4 87.897 2 48 "InChI=1S/C12H8BrN3O3/c13-10-4-3-9(19-10)11(17)14-6-1-2-7-8(5-6)16-12(18)15-7/h1-5H,(H,14,17)(H2,15,16,18)" InChI SMILES C1=CC2=C(C=C1NC(=O)C3=CC=C(O3)Br)NC(=O)N2 C12H8BrN3O3 756821 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID756821"> 27 2 69.483 2 1.44 3 322.11423 PipelinePilot 3 83.37 "5-bromo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)furan-2-carboxamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID652841"> PipelinePilot 4 79.28 1 62.067 236.26704 33 7 2 0.429 652841 PubChem Compound 5-oxo-5-(2-pyridin-4-ylethylamino)pentanoic acid "InChI=1S/C12H16N2O3/c15-11(2-1-3-12(16)17)14-9-6-10-4-7-13-8-5-10/h4-5,7-8H,1-3,6,9H2,(H,14,15)(H,16,17)" InChI SMILES C1=CN=CC=C1CCNC(=O)CCCC(=O)O C12H16N2O3 DB00677 DrugBank InChI "InChI=1/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3" 55-91-4 2-(fluoro-propan-2-yloxyphosphoryl)oxypropane C6H14FO3P SMILES CC(C)OP(F)(=O)OC(C)C <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00677"> 3 0 PipelinePilot 184.1457 4 45.34 25 41.423 0 1.351 UniProtKB P06276 Cholinesterase Cholinesterase Isoflurophate InChI "InChI=1S/C23H30N2/c1-2-6-20(7-3-1)14-15-24-16-18-25(19-17-24)23-12-10-22(11-13-23)21-8-4-5-9-21/h1-3,6-7,10-13,21H,4-5,8-9,14-19H2" SMILES C1CCC(C1)C2=CC=C(C=C2)N3CCN(CC3)CCC4=CC=CC=C4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1229947"> 4 6.48 334.4977 5.589 55 PipelinePilot 5 107.494 0 2 C23H30N2 1-(4-cyclopentylphenyl)-4-phenethylpiperazine 1229947 PubChem Compound C6H15N3S InChI "InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)" SMILES CN(C)CCCSC(=N)N 3-(dimethylamino)propyl carbamimidothioate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3077"> 0.624 5 PipelinePilot 25 3 78.41 161.2684 2 0 47.474 PubChem Compound 3077 DB01874 DrugBank C8H13NO <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01874"> 39.344 2 2 PipelinePilot 0 20.31 0.602 23 139.1949 0 532-24-1 8-methyl-8-azabicyclo[3.2.1]octan-3-one Tropinone "InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3" InChI SMILES CN1C2CCC1CC(=O)C2 Para-aminobenzoate synthase P37254 UniProtKB map00790 KEGG Folate biosynthesis http://www.genome.jp/kegg/pathway/map/map00790.html Para-aminobenzoate synthase SMILES NC1=CC=C(C=C1)S(N)(=O)=O DrugBank DB00259 4-aminobenzenesulfonamide C6H8N2O2S 63-74-1 Sulfanilamide "InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/f/h8H2" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00259"> -0.212 19 3 172.205 2 94.56 42.916 1 1 PipelinePilot C2H3F3O "2,2,2-trifluoroethanol" GTPase HRas UniProtKB P20171 GTPase HRas "InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03226"> 0 9 20.23 100.0398 1 13.711 1 1 PipelinePilot 0.649 OCC(F)(F)F SMILES Trifluoroethanol Not Available DrugBank DB03226 DB00660 DrugBank InChI "InChI=1/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/f/h13H" CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1 SMILES Metaxalone "5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00660"> 47.56 31 221.2524 2.468 1 PipelinePilot 3 3 2 59.322 60-40-2 C12H15NO3 Chitosanase UniProtKB P33673 Chitosanase Aminosugars metabolism http://www.genome.jp/kegg/pathway/map/map00530.html P14780 UniProtKB Matrix metalloproteinase-9 Matrix metalloproteinase-9 Glucosamine "InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1" InChI P01579 UniProtKB Interferon gamma Interferon gamma <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01296"> 1 5 6 116.17 PipelinePilot -2.804 37.58 25 179.1711 1 Ferrichrome-iron receptor UniProtKB P06971 Ferrichrome-iron receptor DB01296 DrugBank "(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol" C6H13NO5 3416-24-8 SMILES NC1C(O)OC(CO)C(O)C1O "3-propyl-7H-purine-2,6-dione" C8H10N4O2 InChI "InChI=1/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/f/h9,11H" Adenosine A2b receptor Adenosine A2b receptor UniProtKB P29275 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00824"> PipelinePilot 78.09 24 194.1906 2 2 48.812 0.36 3 2 41078-02-8 CCCN1C(=O)NC(=O)C2=C1N=CN2 SMILES DrugBank DB00824 Enprofylline SMILES CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2 439-14-5 InChI "InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" DrugBank DB00829 Diazepam <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00829"> 284.74 33 PipelinePilot 1 3.171 32.67 0 79.811 2 3 C16H13ClN2O "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" C21H25ClN2O3 4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid 190786-44-8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04890"> 388.888 3 5 8 99.279 62.66 0.208 PipelinePilot 52 1 Bepotastine OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 SMILES DB04890 DrugBank "InChI=1/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/f/h25H" InChI UniProtKB Q9Y478 5-AMP-activated protein kinase subunit beta-1 5-AMP-activated protein kinase subunit beta-1 C4H11N5 657-24-9 DB00331 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00331"> 3 -1.388 91.49 PipelinePilot 35.092 2 0 129.1636 4 20 "3-(diaminomethylidene)-1,1-dimethylguanidine" SMILES [H]N=C(N=C(N)N)N(C)C Metformin "InChI=1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/f/h7H,5-6H2/b7-4-" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00897"> 343.21 4 1 35 4.177 3 43.07 PipelinePilot 0 93.364 "InChI=1/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" InChI CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12 SMILES Triazolam 84-17-3 "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" DrugBank DB00897 C17H12Cl2N4 DB01527 DrugBank 61-50-7 "InChI=1/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3" InChI CC(C)(N)CC1=CC=CC=C1Cl SMILES Clortermine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01527"> 26.02 2.504 1 2 26 1 183.678 PipelinePilot 1 53.146 C10H14ClN 1-(2-chlorophenyl)-2-methylpropan-2-amine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2406356"> 4 PipelinePilot 100.769 50 369.4143 110.52 3.086 9 3 2 C20H23N3O4 [2-(4-butylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate PubChem Compound 2406356 "InChI=1S/C20H23N3O4/c1-2-3-4-14-5-9-16(10-6-14)22-18(24)13-27-19(25)15-7-11-17(12-8-15)23-20(21)26/h5-12H,2-4,13H2,1H3,(H,22,24)(H3,21,23,26)" InChI SMILES CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC=C(C=C2)NC(=O)N UniProtKB Q83P33 Adenylosuccinate synthetase Adenylosuccinate synthetase http://www.genome.jp/kegg/pathway/map/map00230.html Purine metabolism 2466-09-3 O7P2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04160"> 11.03 0 155.22 PipelinePilot 7 2 -5.11 9 0 173.9433 Geranyltranstransferase http://www.genome.jp/kegg/pathway/map/map00100.html Biosynthesis of steroids Geranyltranstransferase P22939 UniProtKB DrugBank DB04160 Isopentenyl-diphosphate Delta-isomerase Isopentenyl-diphosphate Delta-isomerase UniProtKB Q46822 http://www.genome.jp/kegg/pathway/map/map00100.html Biosynthesis of steroids Diphosphate [O-]P([O-])(=O)OP([O-])([O-])=O SMILES phosphono dihydrogen phosphate InChI "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO7P2/q-4" InChI "InChI=1/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)/f/h21H" OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1 SMILES "3,3-bis(4-hydroxyphenyl)-1H-indol-2-one" DB04823 DrugBank C20H15NO3 60628-96-8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04823"> 2 69.56 39 3 3.279 90.457 4 317.338 3 PipelinePilot Oxyphenisatin InChI "InChI=1/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3" 1-chloro-3-ethylpent-1-en-4-yn-3-ol Ethchlorvynol 113-18-8 CCC(O)(C=CCl)C#C SMILES DB00189 DrugBank C7H9ClO <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00189"> 38.637 2.263 144.599 18 20.23 1 0 1 PipelinePilot 2 PubChem Compound 7730174 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7730174"> 6 93.179 3 2 PipelinePilot 131.71 373.3169 1.864 42 8 InChI "InChI=1S/C17H15N3O7/c1-25-12-8-7-10-13(14(12)26-2)17(22)27-16(10)19-18-15(21)9-5-3-4-6-11(9)20(23)24/h3-8,16,19H,1-2H3,(H,18,21)/t16-/m1/s1" COC1=C(C2=C(C=C1)C(OC2=O)NNC(=O)C3=CC=CC=C3[N+](=O)[O-])OC SMILES C17H15N3O7 "N'-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-nitrobenzohydrazide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID15532"> 1 1 4 53.222 1 PipelinePilot 1.939 290.0148 16 89.84 PubChem Compound 15532 4-hydroxy-3-iodo-5-nitrobenzonitrile InChI "InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H" SMILES C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N C7H3IN2O3 C19H19NO6 "InChI=1S/C19H19NO6/c1-24-16-7-5-4-6-12(16)11-17(21)20-15-10-13(18(22)25-2)8-9-14(15)19(23)26-3/h4-10H,11H2,1-3H3,(H,20,21)" InChI COC1=CC=CC=C1CC(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC SMILES "dimethyl 2-[[2-(2-methoxyphenyl)acetyl]amino]benzene-1,4-dicarboxylate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2865478"> 357.35727 90.93 6 8 PipelinePilot 2.343 2 1 93.38 45 2865478 PubChem Compound "5,5-di(phenyl)imidazolidine-2,4-dione" Phenytoin <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00252"> 3 2 2 31 2.105 69.981 2 PipelinePilot 252.268 58.2 DrugBank DB00252 O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1 SMILES 57-41-0 "InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/f/h16-17H" InChI C15H12N2O2 DrugBank DB01105 SMILES CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1 Sibutramine C17H26ClN 106650-56-0 "InChI=1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3" InChI "1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01105"> 5 0 5.176 83.92 3.24 2 1 45 279.848 PipelinePilot <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04216"> 1.63 1 7 5 75.428 PipelinePilot 3 32 127.45 302.2357 DB04216 DrugBank Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform map00562 KEGG Inositol phosphate metabolism http://www.genome.jp/kegg/pathway/map/map00562.html UniProtKB O02697 Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform SMILES OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 Tyrosine-protein kinase HCK UniProtKB P08631 Tyrosine-protein kinase HCK "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one" Quercetin InChI "InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" C15H10O7 117-39-5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6214313"> 39 3.591 2 7 0 PipelinePilot 87.932 90.58 329.3041 6 C17H15NO6 "InChI=1S/C17H15NO6/c1-22-14-7-4-8-15(23-2)17(14)24-16(19)10-9-12-5-3-6-13(11-12)18(20)21/h3-11H,1-2H3/b10-9+" InChI SMILES COC1=C(C(=CC=C1)OC)OC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-] "(2,6-dimethoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate" 6214313 PubChem Compound Alcohol dehydrogenase 1C Alcohol dehydrogenase 1C http://www.genome.jp/kegg/pathway/map/map00624.html 1- and 2-Methylnaphthalene degradation map00624 KEGG P00326 UniProtKB Tyrosine metabolism http://www.genome.jp/kegg/pathway/map/map00350.html Glycolysis / Gluconeogenesis http://www.genome.jp/kegg/pathway/map/map00010.html http://www.genome.jp/kegg/pathway/map/map00071.html Fatty acid metabolism KEGG map00120 http://www.genome.jp/kegg/pathway/map/map00120.html Bile acid biosynthesis http://www.genome.jp/kegg/pathway/map/map00561.html Glycerolipid metabolism Catalase Tryptophan metabolism http://www.genome.jp/kegg/pathway/map/map00380.html Catalase P04040 UniProtKB C4H6N2 Fomepizole 7554-65-6 4-methyl-1H-pyrazole P00325 UniProtKB http://www.genome.jp/kegg/pathway/map/map00561.html Glycerolipid metabolism Alcohol dehydrogenase 1B Alcohol dehydrogenase 1B http://www.genome.jp/kegg/pathway/map/map00624.html 1- and 2-Methylnaphthalene degradation Tyrosine metabolism http://www.genome.jp/kegg/pathway/map/map00350.html Glycolysis / Gluconeogenesis http://www.genome.jp/kegg/pathway/map/map00010.html http://www.genome.jp/kegg/pathway/map/map00071.html Fatty acid metabolism Bile acid biosynthesis http://www.genome.jp/kegg/pathway/map/map00120.html InChI "InChI=1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01213"> 1 0 24.786 82.1038 PipelinePilot 1 12 1 28.68 0.76 SMILES CC1=CNN=C1 Alcohol dehydrogenase 1A Fatty acid metabolism http://www.genome.jp/kegg/pathway/map/map00071.html http://www.genome.jp/kegg/pathway/map/map00624.html 1- and 2-Methylnaphthalene degradation http://www.genome.jp/kegg/pathway/map/map00010.html Glycolysis / Gluconeogenesis UniProtKB P07327 http://www.genome.jp/kegg/pathway/map/map00561.html Glycerolipid metabolism Tyrosine metabolism http://www.genome.jp/kegg/pathway/map/map00350.html Alcohol dehydrogenase 1A Bile acid biosynthesis http://www.genome.jp/kegg/pathway/map/map00120.html DB01213 DrugBank 1812-30-2 DB01559 DrugBank Clotiazepam "5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[3,2-f][1,4]diazepin-2-one" "InChI=1/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3" InChI SMILES CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01559"> 0 3 36 60.91 2 318.821 87.489 2 PipelinePilot 3.77 C16H15ClN2OS 3-phosphoinositide-dependent protein kinase 1 UniProtKB O15530 3-phosphoinositide-dependent protein kinase 1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00482"> 381.372 40 PipelinePilot 4.428 86.36 3 4 92.234 3 1 "InChI=1/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/f/h21H2" InChI SMILES CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide C17H14F3N3O2S 169590-42-5 Celecoxib DB00482 DrugBank InChI "InChI=1S/C14H13NO5/c1-7-9(3-5-12(16)17)13(18)10-6-8(14(19)20)2-4-11(10)15-7/h2,4,6H,3,5H2,1H3,(H,15,18)(H,16,17)(H,19,20)" SMILES CC1=C(C(=O)C2=C(N1)C=CC(=C2)C(=O)O)CCC(=O)O 3-(2-carboxyethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylic acid PubChem Compound 768512 C14H13NO5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID768512"> 1.437 275.2567 3 72.82 2 103.69 33 PipelinePilot 4 6 9180835 PubChem Compound C14H17N3O3S2 3-(dimethylaminocarbamoyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9180835"> PipelinePilot 339.43307 0.986 4 115.12 6 2 39 2 89.267 "InChI=1S/C14H17N3O3S2/c1-17(2)16-14(18)11-5-3-7-13(9-11)22(19,20)15-10-12-6-4-8-21-12/h3-9,15H,10H2,1-2H3,(H,16,18)" InChI CN(C)NC(=O)C1=CC(=CC=C1)S(=O)(=O)NCC2=CC=CS2 SMILES C23H16FIN2O 5936608 PubChem Compound 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-iodo-3-(2-methylphenyl)quinazolin-4-one InChI "InChI=1S/C23H16FIN2O/c1-15-4-2-3-5-21(15)27-22(13-8-16-6-9-17(24)10-7-16)26-20-12-11-18(25)14-19(20)23(27)28/h2-14H,1H3/b13-8+" SMILES CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)I)C=CC4=CC=C(C=C4)F <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5936608"> 3 4 6.013 482.28882 32.67 117.709 0 PipelinePilot 44 2 InChI "InChI=1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H" UniProtKB Q9WUD9 Proto-oncogene tyrosine-protein kinase Src Proto-oncogene tyrosine-protein kinase Src phenyl dihydrogen phosphate Phenylphosphate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03298"> 2 4 18 76.57 38.338 174.0911 1.333 PipelinePilot 1 2 DB03298 DrugBank Not Available C6H7O4P OP(O)(=O)OC1=CC=CC=C1 SMILES 14769-73-4 C11H12N2S C1CN2CC(N=C2S1)C1=CC=CC=C1 SMILES "InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1" InChI Levamisole DB00848 DrugBank "(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00848"> 2.29 40.9 204.291 26 3 59.624 1 3 PipelinePilot 0 InChI "InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" DB03703 DrugBank cyclohexanol OC1CCCCC1 SMILES Cyclohexanol 108-93-0 C6H12O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03703"> 29.274 0 19 1 1 20.23 1 1.5 PipelinePilot 100.1589 "InChI=1S/C16H16N4O2S/c1-3-4-13-19-20-15(22)12(9-17-16(20)23-13)18-14(21)11-7-5-10(2)6-8-11/h5-9H,3-4H2,1-2H3,(H,18,21)" InChI CCCC1=NN2C(=O)C(=CN=C2S1)NC(=O)C3=CC=C(C=C3)C SMILES 6493380 PubChem Compound C16H16N4O2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6493380"> 4 90.053 5 2.598 PipelinePilot 1 328.38885 39 3 99.43 "4-methyl-N-(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide" 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one C21H23ClFNO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00502"> 49 3.887 1 3 102.591 PipelinePilot 40.54 375.864 6 3 InChI "InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 SMILES Haloperidol 52-86-8 Glutamate [NMDA] receptor subunit epsilon-2 Glutamate [NMDA] receptor subunit epsilon-2 Q13224 UniProtKB DrugBank DB00502 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3111902"> 2 3 77.476 57.78 2 265.3098 3 2.514 35 PipelinePilot C16H15N3O 3111902 PubChem Compound N-(1-phenylethyl)-3H-benzimidazole-5-carboxamide "InChI=1S/C16H15N3O/c1-11(12-5-3-2-4-6-12)19-16(20)13-7-8-14-15(9-13)18-10-17-14/h2-11H,1H3,(H,17,18)(H,19,20)" InChI SMILES CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)N=CN3 InChI "InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3" Mecamylamine "N,5,6,6-tetramethylbicyclo[2.2.1]heptan-5-amine" C11H21N 60-40-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00657"> 1 2 33 PipelinePilot 2.183 12.03 51.831 1 167.2911 1 CNC1(C)C2CCC(C2)C1(C)C SMILES DB00657 DrugBank "InChI=1S/C18H29NO3/c1-13(2)16-5-7-18(8-6-16)21-12-17(20)11-19-9-14(3)22-15(4)10-19/h5-8,13-15,17,20H,9-12H2,1-4H3" InChI SMILES CC1CN(CC(O1)C)CC(COC2=CC=C(C=C2)C(C)C)O PubChem Compound 2838454 C18H29NO3 "1-(2,6-dimethylmorpholin-4-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2838454"> 41.93 51 PipelinePilot 2 1 88.604 3.078 4 6 307.42776 C9H10Cl2N4O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2631614"> 2 -0.173 293.1067 66.234 4 3 PipelinePilot 28 90.87 1 "2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(ethylcarbamoyl)acetamide" InChI "InChI=1S/C9H10Cl2N4O3/c1-2-12-9(18)14-6(16)4-15-8(17)7(11)5(10)3-13-15/h3H,2,4H2,1H3,(H2,12,14,16,18)" SMILES CCNC(=O)NC(=O)CN1C(=O)C(=C(C=N1)Cl)Cl PubChem Compound 2631614 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00633"> PipelinePilot 2 2 31 200.2795 1 2.996 1 28.68 63.232 CC(C1=CN=CN1)C1=CC=CC(C)=C1C SMILES "4-[1-(2,3-dimethylphenyl)ethyl]-3H-imidazole" "InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/f/h15H" InChI C13H16N2 DB00633 DrugBank 113775-47-6 Dexmedetomidine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00379"> 35.25 1 179.2588 30 54.971 1 2 2.334 3 PipelinePilot CC(N)COC1=C(C)C=CC=C1C SMILES Mexiletine C11H17NO 31828-71-4 DrugBank DB00379 "1-(2,6-dimethylphenoxy)propan-2-amine" InChI "InChI=1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3" C21H20N2O5S "[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate" "InChI=1S/C21H20N2O5S/c1-3-27-16-8-9-17-18(12-16)29-21(22-17)23-19(24)13-28-20(25)10-7-14-5-4-6-15(11-14)26-2/h4-12H,3,13H2,1-2H3,(H,22,23,24)/b10-7+" InChI SMILES CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)COC(=O)C=CC3=CC(=CC=C3)OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8604879"> 412.4589 114.99 3 6 49 3.731 9 PipelinePilot 110.741 1 PubChem Compound 8604879 C12H18N2O4 Midodrine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00211"> 6 36 3 1 66.223 254.2823 5 93.8 -0.548 PipelinePilot COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 SMILES DB00211 DrugBank 133163-28-7 InChI "InChI=1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/f/h14H" "2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide" 17784-12-2 C12H14N4O3S DB01298 DrugBank 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide Sulfacytine InChI "InChI=1/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)/f/h15H" SMILES CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01298"> 2 34 5 PipelinePilot 4 113.24 294.33 0.208 75.762 2 1-carbamothioyl-3-(2-methoxyphenyl)thiourea 3033143 PubChem Compound InChI "InChI=1S/C9H11N3OS2/c1-13-7-5-3-2-4-6(7)11-9(15)12-8(10)14/h2-5H,1H3,(H4,10,11,12,14,15)" COC1=CC=CC=C1NC(=S)NC(=S)N SMILES C9H11N3OS2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3033143"> 1 2.937 PipelinePilot 123.49 70.407 241.33315 5 3 3 26 C3H8O3 P0AER0 UniProtKB Glycerol uptake facilitator protein Glycerol uptake facilitator protein UniProtKB P11986 Streptomycin biosynthesis http://www.genome.jp/kegg/pathway/map/map00521.html map00521 KEGG Inositol-3-phosphate synthase Inositol-3-phosphate synthase C4-dicarboxylate transport transcriptional regulatory protein dctD C4-dicarboxylate transport transcriptional regulatory protein dctD P13632 UniProtKB DB04077 DrugBank Inositol 1,4,5-trisphosphate receptor type 1 Inositol 1,4,5-trisphosphate receptor type 1 UniProtKB P29994 ADP-ribosylation factor 2 ADP-ribosylation factor 2 P19146 UniProtKB Enolase Enolase Glycolysis / Gluconeogenesis http://www.genome.jp/kegg/pathway/map/map00010.html Q8GR70 UniProtKB Glycerol Q90744 UniProtKB Globoside metabolism http://www.genome.jp/kegg/pathway/map/map00603.html map00603 KEGG Alpha-N-acetylgalactosaminidase Alpha-N-acetylgalactosaminidase Glutathione metabolism http://www.genome.jp/kegg/pathway/map/map00480.html Glutathione S-transferase P Glutathione S-transferase P P09211 UniProtKB <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04077"> 60.69 14 92.0938 PipelinePilot 0 2 20.516 -1.409 3 3 tRNA UniProtKB O14717 tRNA Argininosuccinate synthase Argininosuccinate synthase UniProtKB P0A6E4 Urea cycle and metabolism of amino groups http://www.genome.jp/kegg/pathway/map/map00220.html Not Available Ribonucleoside-diphosphate reductase 1 subunit beta Ribonucleoside-diphosphate reductase 1 subunit beta UniProtKB P69924 Beta-lactoglobulin-1A/1C Beta-lactoglobulin-1A/1C P04119 UniProtKB Multidrug resistance protein mexA Multidrug resistance protein mexA UniProtKB P52477 OCC(O)CO SMILES TGF-beta receptor type-2 TGF-beta receptor type-2 UniProtKB P37173 A/G-specific adenine glycosylase A/G-specific adenine glycosylase P17802 UniProtKB "propane-1,2,3-triol" Q52369 UniProtKB Cytochrome c4 Cytochrome c4 "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" InChI Glutathione-requiring prostaglandin D synthase O60760 UniProtKB Glutathione-requiring prostaglandin D synthase Prostaglandin and leukotriene metabolism http://www.genome.jp/kegg/pathway/map/map00590.html <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID246612"> PipelinePilot 17.07 3 2 77.888 266.72165 30 4.807 0 1 C17H11ClO PubChem Compound 246612 (3-chlorophenyl)-naphthalen-1-ylmethanone InChI InChI=1S/C17H11ClO/c18-14-8-3-7-13(11-14)17(19)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CC(=CC=C3)Cl SMILES P55017 UniProtKB Solute carrier family 12 member 3 Solute carrier family 12 member 3 17560-51-9 Metolazone SMILES CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O "7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide" DB00524 DrugBank C16H16ClN3O3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00524"> 2 94.09 365.835 100.88 2 40 4 3 2.463 PipelinePilot "InChI=1/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)/f/h18H2" InChI "8-(4,6,7,7a-tetrahydro-2H-furo[3,2-c]pyran-4-yloxy)-1,5-dihydroxy-3-methylanthracene-9,10-dione" PubChem Compound 146437 C22H18O7 "InChI=1S/C22H18O7/c1-10-8-12-17(14(24)9-10)21(26)19-16(3-2-13(23)18(19)20(12)25)29-22-11-4-6-27-15(11)5-7-28-22/h2-4,8-9,15,22-24H,5-7H2,1H3" InChI SMILES CC1=CC(=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)OC4C5=CCOC5CCO4)O)O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID146437"> 2.823 7 5 PipelinePilot 2 103.548 102.29 394.3741 47 2 C5H7BrO4 PubChem Compound 70087 "InChI=1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3" InChI COC(=O)C(C(=O)OC)Br SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID70087"> 0 52.6 0 17 PipelinePilot 211.01068 35.898 4 4 0.754 dimethyl 2-bromopropanedioate DB00431 DrugBank 104227-87-4 Lindane <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00431"> 0 4.163 1 0 54.08 290.83 PipelinePilot 18 0.0 0 C6H6Cl6 InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H InChI ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl SMILES "1,2,3,4,5,6-hexachlorocyclohexane" C19H17N5O3S "2-[1-(4-methoxyphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]-N-(thiophen-2-ylmethyl)acetamide" 1433691 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1433691"> 105.88 395.43497 45 1.674 4 1 6 PipelinePilot 117.06 5 InChI "InChI=1S/C19H17N5O3S/c1-27-14-6-4-13(5-7-14)24-18-16(10-22-24)19(26)23(12-21-18)11-17(25)20-9-15-3-2-8-28-15/h2-8,10,12H,9,11H2,1H3,(H,20,25)" COC1=CC=C(C=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC(=O)NCC4=CC=CS4 SMILES Salsalate DB01399 DrugBank C14H10O5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01399"> 65.815 83.83 258.2262 4 5 PipelinePilot 2 2.649 2 29 SMILES OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O 2-(2-hydroxybenzoyl)oxybenzoic acid "InChI=1/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)/f/h16H" InChI 552-94-3 PubChem Compound 1738907 "InChI=1S/C20H18N2O4/c23-19-17-3-1-2-4-18(17)20(24)21(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)22(25)26/h5-12,17-18H,1-4H2/t17-,18+" InChI SMILES C1CCC2C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)C4=CC=C(C=C4)[N+](=O)[O-] C20H18N2O4 "(3aS,7aR)-2-[4-(4-nitrophenyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1738907"> 3.868 0 83.19 3 44 4 350.36792 PipelinePilot 4 95.965 Riluzole "6-(trifluoromethoxy)-1,3-benzothiazol-2-amine" 1744-22-5 InChI "InChI=1/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)/f/h12H2" DrugBank DB00740 SMILES NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2 C8H5F3N2OS <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00740"> 20 50.914 76.38 2 234.198 PipelinePilot 1 3 3.828 2 Q96GD0 UniProtKB Pyridoxal phosphate phosphatase Pyridoxal phosphate phosphatase 65-23-6 "InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" InChI C8H11NO3 Cystathionine beta-synthase Cystathionine beta-synthase http://www.genome.jp/kegg/pathway/map/map00450.html Selenoamino acid metabolism map00271 KEGG Methionine metabolism http://www.genome.jp/kegg/pathway/map/map00271.html http://www.genome.jp/kegg/pathway/map/map00260.html Glycine, serine and threonine metabolism P35520 UniProtKB DB00165 DrugBank Pyridoxine map00750 KEGG Vitamin B6 metabolism http://www.genome.jp/kegg/pathway/map/map00750.html Pyridoxal kinase Pyridoxal kinase UniProtKB O00764 "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00165"> 169.1778 -0.49 3 1 4 43.818 PipelinePilot 23 73.58 2 CC1=NC=C(CO)C(CO)=C1O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5152177"> 36 1 2.994 41.13 PipelinePilot 238.30116 65.49 3 1 2 "1-(3,3-dimethylbutan-2-yl)-3-(2-fluorophenyl)urea" "InChI=1S/C13H19FN2O/c1-9(13(2,3)4)15-12(17)16-11-8-6-5-7-10(11)14/h5-9H,1-4H3,(H2,15,16,17)" InChI SMILES CC(C(C)(C)C)NC(=O)NC1=CC=CC=C1F PubChem Compound 5152177 C13H19FN2O PubChem Compound 999324 "InChI=1S/C21H17F3N4O2S/c1-3-14-8-9-17(31-14)15-10-18(21(22,23)24)28-19(26-15)11-16(27-28)20(29)25-12-4-6-13(30-2)7-5-12/h4-11H,3H2,1-2H3,(H,25,29)" InChI SMILES CCC1=CC=C(S1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)NC4=CC=C(C=C4)OC C21H17F3N4O2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID999324"> 4 PipelinePilot 48 446.4455 5.383 1 6 109.317 4 96.76 "5-(5-ethylthiophen-2-yl)-N-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide" Putrescine SMILES NCCCCN InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2 InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01917"> 2 27.377 PipelinePilot 2 18 52.04 -0.835 0 3 88.1515 110-60-1 DB01917 DrugBank "butane-1,4-diamine" Putrescine-binding periplasmic protein P31133 UniProtKB Putrescine-binding periplasmic protein C4H12N2 Codeine C18H21NO3 "(5(,6()-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" 76-57-3 COC1=C2OC3C(O)C=CC4C5CC(C=C1)=C2C34CCN5C SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00318"> 41.93 1.637 1 299.3642 43 5 84.603 4 PipelinePilot 1 "InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1" InChI DB00318 DrugBank "InChI=1S/C12H16ClNO3/c1-8(13)12(15)14-7-9-4-5-10(16-2)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H,14,15)/t8-/m1/s1" InChI SMILES CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)Cl C12H16ClNO3 PubChem Compound 9291146 "(2R)-2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propanamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9291146"> 66.148 33 5 PipelinePilot 1.941 1 257.71335 3 1 47.56 PubChem Compound 3585715 C21H28N2O4S InChI "InChI=1S/C21H28N2O4S/c24-20(21-12-15-9-16(13-21)11-17(10-15)14-21)22-18-1-3-19(4-2-18)28(25,26)23-5-7-27-8-6-23/h1-4,15-17H,5-14H2,(H,22,24)" C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C34CC5CC(C3)CC(C5)C4 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3585715"> 1 4 4 84.09 56 404.523 2.31 105.91 PipelinePilot 5 N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide http://www.genome.jp/kegg/pathway/map/map00020.html Citrate cycle (TCA cycle) Fumarate reductase flavoprotein subunit UniProtKB P83223 Fumarate reductase flavoprotein subunit C4H2O4 "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+/fC4H2O4/q-2" InChI KEGG map00620 http://www.genome.jp/kegg/pathway/map/map00620.html Pyruvate metabolism UniProtKB P23368 NAD-dependent malic enzyme, mitochondrial NAD-dependent malic enzyme, mitochondrial Fumarate reductase flavoprotein subunit Fumarate reductase flavoprotein subunit UniProtKB P0C278 Citrate cycle (TCA cycle) http://www.genome.jp/kegg/pathway/map/map00020.html 110-17-8 DB01677 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01677"> -2.91 114.0563 17.315 10 80.25 2 0 PipelinePilot 0 4 SMILES [O-]C(=O)C=CC([O-])=O Fumarate but-2-enedioic acid C14H11NO3 "(1-oxidopyridin-1-ium-2-yl)-[(2R,3S)-3-phenyloxiran-2-yl]methanone" PubChem Compound 1472335 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1472335"> 64.201 3 1.306 0 55.06 241.24203 29 3 3 PipelinePilot "InChI=1S/C14H11NO3/c16-12(11-8-4-5-9-15(11)17)14-13(18-14)10-6-2-1-3-7-10/h1-9,13-14H/t13-,14-/m0/s1" InChI C1=CC=C(C=C1)C2C(O2)C(=O)C3=CC=CC=[N+]3[O-] SMILES C9H7Cl2N5 "InChI=1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/f/h12-13H2" InChI Sodium channel protein type 3 subunit alpha Q9NY46 UniProtKB Sodium channel protein type 3 subunit alpha DB00555 DrugBank Q15858 UniProtKB Sodium channel protein type 9 subunit alpha Sodium channel protein type 9 subunit alpha Sodium channel protein type 2 subunit alpha Sodium channel protein type 2 subunit alpha UniProtKB Q99250 84057-84-1 Lamotrigine Sodium channel protein type 4 subunit alpha Sodium channel protein type 4 subunit alpha P35499 UniProtKB NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00555"> 5 23 90.71 1 66.619 256.091 2.426 2 PipelinePilot 2 "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine" Q9UQD0 UniProtKB Sodium channel protein type 8 subunit alpha Sodium channel protein type 8 subunit alpha <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1164290"> 109.42 39 85.43 319.37878 5 5 2.663 1 PipelinePilot 2 "[4-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] acetate" PubChem Compound 1164290 InChI "InChI=1S/C15H17N3O3S/c1-9(19)21-11-7-5-10(6-8-11)12(20)16-14-18-17-13(22-14)15(2,3)4/h5-8H,1-4H3,(H,16,18,20)" SMILES CC(=O)OC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)C(C)(C)C C15H17N3O3S [1-hydroxy-3-(methyl-pentylamino)-1-phosphonopropyl]phosphonic acid Terpenoid biosynthesis http://www.genome.jp/kegg/pathway/map/map00900.html Biosynthesis of steroids http://www.genome.jp/kegg/pathway/map/map00100.html Farnesyl pyrophosphate synthetase UniProtKB P14324 Farnesyl pyrophosphate synthetase DrugBank DB00710 Ibandronate 114084-78-5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00710"> 9 0.684 5 0 42 319.2289 PipelinePilot 158.15 8 68.474 InChI "InChI=1/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H" C9H23NO7P2 SMILES CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O InChI "InChI=1/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" C10H16S CC1(C)C2CCC1(C)C(=S)C2 SMILES 7519-74-6 DB02851 DrugBank "1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02851"> 52.482 32.09 2.974 0 PipelinePilot 168.299 2 0 27 1 Thiocamphor <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8875468"> 126.74 9 413.42383 3 PipelinePilot 3 53 0.859 105.18 5 8875468 PubChem Compound C21H23N3O6 "[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate" "InChI=1S/C21H23N3O6/c25-18(11-23-21(28)17-9-4-10-29-17)22-12-20(27)30-13-19(26)24-16-8-3-6-14-5-1-2-7-15(14)16/h1-2,4-5,7,9-10,16H,3,6,8,11-13H2,(H,22,25)(H,23,28)(H,24,26)/t16-/m0/s1" InChI SMILES C1CC(C2=CC=CC=C2C1)NC(=O)COC(=O)CNC(=O)CNC(=O)C3=CC=CO3 C14H12O3 Oxybenzone 60719-84-8 (2-hydroxy-4-methoxyphenyl)-phenylmethanone DB01428 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01428"> 46.53 29 3 1 228.2433 2 PipelinePilot 2.975 64.79 3 "InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" InChI SMILES COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine" Sertraline <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01104"> 1 PipelinePilot 12.03 37 3 4.996 306.23 1 85.74 2 DB01104 DrugBank CNC1CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 SMILES C17H17Cl2N 79617-96-2 InChI "InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1" Myricetin SMILES OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1 529-44-2 DrugBank DB02375 C15H10O8 "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one" InChI "InChI=1/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02375"> 8 PipelinePilot 1.388 318.2351 77.122 33 1 3 147.68 6 "InChI=1S/C11H11Cl2NO/c12-9-5-8(6-10(13)7-9)11(15)14-3-1-2-4-14/h5-7H,1-4H2" InChI C1CCN(C1)C(=O)C2=CC(=CC(=C2)Cl)Cl SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1114010"> 26 2 1 1 3.033 0 244.11714 PipelinePilot 20.31 61.581 C11H11Cl2NO "(3,5-dichlorophenyl)-pyrrolidin-1-ylmethanone" 1114010 PubChem Compound "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00627"> 30.659 14 1 123.1094 PipelinePilot 50.19 3 1 1 0.309 Nicotinate and nicotinamide metabolism http://www.genome.jp/kegg/pathway/map/map00760.html P40261 UniProtKB Nicotinamide N-methyltransferase Nicotinamide N-methyltransferase Q15274 UniProtKB Nicotinate-nucleotide pyrophosphorylase [carboxylating] Nicotinate and nicotinamide metabolism http://www.genome.jp/kegg/pathway/map/map00760.html Nicotinate-nucleotide pyrophosphorylase [carboxylating] 59-67-6 C6H5NO2 DB00627 DrugBank Niacin pyridine-3-carboxylic acid SMILES OC(=O)C1=CN=CC=C1 220991-20-8 InChI "InChI=1/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/f/h19H" Lumiracoxib CC1=CC(CC(O)=O)=C(NC2=C(F)C=CC=C2Cl)C=C1 SMILES 2-[2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid DrugBank DB01283 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01283"> 3 4 4.4 75.914 2 49.33 PipelinePilot 33 2 293.721 C15H13ClFNO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID592989"> 63.543 31 1.183 2 PipelinePilot 107.53 254.30547 4 2 4 "4-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butanoic acid" 592989 PubChem Compound InChI "InChI=1S/C11H14N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-6H2,(H,15,16)(H,12,13,14)" C1CCC2=C(C1)N=C(S2)NC(=O)CCC(=O)O SMILES C11H14N2O3S C14H19ClN2O3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2113251"> 74.86 3 2 40 1 2.001 PipelinePilot 4 82.479 330.83026 "InChI=1S/C14H19ClN2O3S/c1-11(15)14(18)16-12-5-7-13(8-6-12)21(19,20)17-9-3-2-4-10-17/h5-8,11H,2-4,9-10H2,1H3,(H,16,18)/t11-/m1/s1" InChI SMILES CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2)Cl (2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide 2113251 PubChem Compound PubChem Compound 4558007 "3-methylsulfonyl-4-phenyl-1,3-oxazolidin-5-one" InChI "InChI=1S/C10H11NO4S/c1-16(13,14)11-7-15-10(12)9(11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3" SMILES CS(=O)(=O)N1COC(=O)C1C2=CC=CC=C2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4558007"> 241.26364 56.283 0.597 72.05 4 PipelinePilot 27 2 0 2 C10H11NO4S "6-methyl-N,N-bis(prop-2-enyl)cyclohex-3-ene-1-carboxamide" PubChem Compound 403145 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID403145"> 0 5 219.32265 1 2.746 PipelinePilot 37 1 69.452 20.31 C14H21NO "InChI=1S/C14H21NO/c1-4-10-15(11-5-2)14(16)13-9-7-6-8-12(13)3/h4-7,12-13H,1-2,8-11H2,3H3" InChI SMILES CC1CC=CCC1C(=O)N(CC=C)CC=C "(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one" 53-16-7 SMILES CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2=O "InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1" InChI DrugBank DB00655 Sex hormone-binding globulin Sex hormone-binding globulin UniProtKB P04278 P08842 UniProtKB Steryl-sulfatase Steryl-sulfatase http://www.genome.jp/kegg/pathway/map/map00150.html Androgen and estrogen metabolism map00150 KEGG UniProtKB Q16678 http://www.genome.jp/kegg/pathway/map/map00071.html Fatty acid metabolism Cytochrome P450 1B1 Cytochrome P450 1B1 Estrone C18H22O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00655"> 42 270.3661 37.29 PipelinePilot 78.795 4 2 0 3.938 1 (2-amino-2-oxoethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate InChI "InChI=1S/C13H12N2O4/c1-18-11-4-2-9(3-5-11)6-10(7-14)13(17)19-8-12(15)16/h2-6H,8H2,1H3,(H2,15,16)/b10-6+" SMILES COC1=CC=C(C=C1)C=C(C#N)C(=O)OCC(=O)N PubChem Compound 2516561 C13H12N2O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2516561"> PipelinePilot 260.2454 0.829 31 5 6 67.252 102.41 1 1 C24H28ClN5O3 SMILES CN1C(=O)N(C)C2=NC(Cl)=NC2=C1[O-].C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 Dimenhydrinate <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00985"> PipelinePilot 4 6 1.71 1 125.386 469.964 61 5 85.0 DB00985 DrugBank "2-benzhydryloxyethyl-dimethylazanium; 8-chloro-1,3-dimethyl-2-oxopurin-6-olate" 523-87-5 "InChI=1/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;13H,1-2H3/fC17H22NO.C7H6ClN4O2/h18H;13h/q+1;-1" InChI DB00423 DrugBank C11H15NO5 [2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate 113-45-1 Methocarbamol <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00423"> 0.916 7 5 1 PipelinePilot 2 91.01 59.067 32 241.2405 InChI "InChI=1/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/f/h12H2" COC1=CC=CC=C1OCC(O)COC(N)=O SMILES DB00498 DrugBank O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1 SMILES InChI "InChI=1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H" 83-12-5 C15H10O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00498"> PipelinePilot 2 3 222.2387 34.14 2.819 65.233 27 0 1 Phenindione "2-phenylindene-1,3-dione" InChI "InChI=1/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H" OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01243"> 1 33.12 2 18 214.048 51.283 3.103 0 2 PipelinePilot "5,7-dichloroquinolin-8-ol" 25812-30-0 Chloroxine DB01243 DrugBank C9H5Cl2NO Chlorzoxazone "InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h9H" InChI 95-25-0 SMILES ClC1=CC2=C(OC(=O)N2)C=C1 C7H4ClNO2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00356"> 1 38.33 39.288 2 PipelinePilot 2.004 15 2 169.565 0 "5-chloro-3H-1,3-benzoxazol-2-one" DrugBank DB00356 "methyl 2-[7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate" C13H16N4O4S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5938333"> 38 6 324.35553 2 PipelinePilot 118.83 1 82.506 1.503 6 InChI "InChI=1S/C13H16N4O4S/c1-4-5-6-17-9-10(16(2)12(20)15-11(9)19)14-13(17)22-7-8(18)21-3/h4-5H,6-7H2,1-3H3,(H,15,19,20)/b5-4+" SMILES CC=CCN1C2=C(N=C1SCC(=O)OC)N(C(=O)NC2=O)C PubChem Compound 5938333 C17H20N4OS <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID698449"> 3.252 96.061 1 87.18 4 3 328.4319 PipelinePilot 3 43 "1-(2,2,4,7-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone" "InChI=1S/C17H20N4OS/c1-11-5-6-13-12(2)8-17(3,4)21(14(13)7-11)15(22)9-23-16-18-10-19-20-16/h5-8,10H,9H2,1-4H3,(H,18,19,20)" InChI CC1=CC2=C(C=C1)C(=CC(N2C(=O)CSC3=NC=NN3)(C)C)C SMILES PubChem Compound 698449 C21H21N3O4S "7-(diethylamino)-2-oxo-N-(4-oxo-6,7-dihydro-5H-1,3-benzothiazol-2-yl)chromene-3-carboxamide" "InChI=1S/C21H21N3O4S/c1-3-24(4-2)13-9-8-12-10-14(20(27)28-16(12)11-13)19(26)23-21-22-18-15(25)6-5-7-17(18)29-21/h8-11H,3-7H2,1-2H3,(H,22,23,26)" InChI SMILES CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NC3=NC4=C(S3)CCCC4=O 1152962 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1152962"> PipelinePilot 6 116.84 3.321 50 5 1 4 411.47415 112.392 C21H22O5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7373684"> PipelinePilot 8 48 354.3964 69.67 5 4.099 97.192 0 2 "(3,3-dimethyl-2-oxobutyl) 4-(4-acetyloxyphenyl)benzoate" "InChI=1S/C21H22O5/c1-14(22)26-18-11-9-16(10-12-18)15-5-7-17(8-6-15)20(24)25-13-19(23)21(2,3)4/h5-12H,13H2,1-4H3" InChI SMILES CC(=O)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCC(=O)C(C)(C)C 7373684 PubChem Compound "InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" InChI DrugBank DB04381 UniProtKB P05091 http://www.genome.jp/kegg/pathway/map/map00640.html Propanoate metabolism map00640 KEGG http://www.genome.jp/kegg/pathway/map/map00340.html Histidine metabolism map00053 KEGG http://www.genome.jp/kegg/pathway/map/map00053.html Ascorbate and aldarate metabolism 1,2-Dichloroethane degradation http://www.genome.jp/kegg/pathway/map/map00631.html KEGG map00631 http://www.genome.jp/kegg/pathway/map/map00330.html Arginine and proline metabolism Limonene and pinene degradation KEGG map00903 http://www.genome.jp/kegg/pathway/map/map00903.html Aldehyde dehydrogenase, mitochondrial Glycolysis / Gluconeogenesis http://www.genome.jp/kegg/pathway/map/map00010.html http://www.genome.jp/kegg/pathway/map/map00280.html Valine, leucine and isoleucine degradation map00280 KEGG Lysine degradation http://www.genome.jp/kegg/pathway/map/map00310.html http://www.genome.jp/kegg/pathway/map/map00071.html Fatty acid metabolism http://www.genome.jp/kegg/pathway/map/map00120.html Bile acid biosynthesis http://www.genome.jp/kegg/pathway/map/map00620.html Pyruvate metabolism http://www.genome.jp/kegg/pathway/map/map00650.html map00650 KEGG Butanoate metabolism beta-Alanine metabolism http://www.genome.jp/kegg/pathway/map/map00410.html Glycerolipid metabolism http://www.genome.jp/kegg/pathway/map/map00561.html http://www.genome.jp/kegg/pathway/map/map00380.html Tryptophan metabolism Aldehyde dehydrogenase, mitochondrial (E)-but-2-enal Crotonaldehyde Not Available C4H6O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04381"> 1 PipelinePilot 11 0 0 22.114 0.917 70.0898 1 17.07 CC=CC=O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1109817"> 1 4 363.2721 53.07 0 3 PipelinePilot 3.694 90.843 36 PubChem Compound 1109817 C16H15BrN2OS "(10bS)-9-bromo-5,5-dimethyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine" InChI "InChI=1S/C16H15BrN2OS/c1-16(2)19-13(9-12(18-19)15-4-3-7-21-15)11-8-10(17)5-6-14(11)20-16/h3-8,13H,9H2,1-2H3/t13-/m0/s1" SMILES CC1(N2C(CC(=N2)C3=CC=CS3)C4=C(O1)C=CC(=C4)Br)C 7261911 PubChem Compound InChI "InChI=1S/C20H23N3O7/c1-10-16(20(26)29-6)11(2)21-17(10)18(24)12(3)30-19(25)13-7-8-14(22(4)5)15(9-13)23(27)28/h7-9,12,21H,1-6H3/t12-/m0/s1" CC1=C(NC(=C1C(=O)OC)C)C(=O)C(C)OC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-] SMILES "methyl 5-[(2S)-2-[4-(dimethylamino)-3-nitrobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate" C20H23N3O7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7261911"> 8 2 3.354 PipelinePilot 53 134.51 417.4125 109.779 9 1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03516"> 2 0 58.2 0.075 2 PipelinePilot 33.388 14 136.1082 1 C6H4N2O2 "5-ethynyl-1H-pyrimidine-2,4-dione" InChI "InChI=1/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)/f/h7-8H" SMILES O=C1NC=C(C#C)C(=O)N1 DrugBank DB03516 Eniluracil 65-71-4 458-24-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00574"> 1 1 59.2 32 1 PipelinePilot 5 12.03 231.2573 3.357 CCNC(C)CC1=CC(=CC=C1)C(F)(F)F SMILES DrugBank DB00574 Fenfluramine N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine C12H16F3N "InChI=1/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3" InChI C24H24N2O4 InChI "InChI=1S/C24H24N2O4/c27-21-17-5-1-2-6-18(17)22(28)25(21)13-15-9-11-16(12-10-15)14-26-23(29)19-7-3-4-8-20(19)24(26)30/h1-4,9-12,17-20H,5-8,13-14H2/t17-,18-,19-,20+/m1/s1" SMILES C1C=CCC2C1C(=O)N(C2=O)CC3=CC=C(C=C3)CN4C(=O)C5CC=CCC5C4=O PubChem Compound 7640183 "(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7640183"> 5 0 54 4 2.206 404.45837 112.854 PipelinePilot 4 74.75 DB00690 DrugBank Flurazepam InChI "InChI=1/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3" "7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00690"> 0 387.878 50 3 6 PipelinePilot 35.91 107.543 3 4.213 CCN(CC)CCN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC(Cl)=C2 SMILES 17617-23-1 C21H23ClFN3O "(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid" InChI "InChI=1S/C10H10FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1" C1C(NC(S1)C2=CC=C(C=C2)F)C(=O)O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID694991"> 227.25531 74.63 25 49.918 2 2 2 4 -0.883 PipelinePilot C10H10FNO2S 694991 PubChem Compound SMILES OC(C([O-])=O)C([O-])=O 2-hydroxypropanedioic acid NAD-dependent malic enzyme, mitochondrial http://www.genome.jp/kegg/pathway/map/map00620.html Pyruvate metabolism P27443 UniProtKB NAD-dependent malic enzyme, mitochondrial Tartronate DB03680 DrugBank C3H2O5 "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2/fC3H2O5/q-2" InChI Not Available <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03680"> 1 0 PipelinePilot 118.045 5 12.884 -3.995 2 100.49 10 (1S)-1-(4-methoxyphenyl)-2-quinoxalin-2-ylethanol PubChem Compound 6989286 C17H16N2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6989286"> 3 79.189 4 1 55.24 PipelinePilot 2.748 280.32114 37 4 "InChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)17(20)10-13-11-18-15-4-2-3-5-16(15)19-13/h2-9,11,17,20H,10H2,1H3/t17-/m0/s1" InChI SMILES COC1=CC=C(C=C1)C(CC2=NC3=CC=CC=C3N=C2)O PubChem Compound 7952113 "2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylacetamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7952113"> 36 2 66.813 3 66.48 3 PipelinePilot 250.29362 1 0.22 InChI "InChI=1S/C13H18N2O3/c1-8(2)14-11(16)7-15-12(17)9-5-3-4-6-10(9)13(15)18/h3-4,8-10H,5-7H2,1-2H3,(H,14,16)/t9-,10-/m0/s1" SMILES CC(C)NC(=O)CN1C(=O)C2CC=CCC2C1=O C13H18N2O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID911559"> 34 0.561 78.677 107.61 3 3 3 5 334.71454 PipelinePilot C14H11ClN4O4 911559 PubChem Compound InChI "InChI=1S/C14H11ClN4O4/c15-7-3-1-2-4-9(7)19-12(21)5-8(13(19)22)16-10-6-11(20)18-14(23)17-10/h1-4,6,8H,5H2,(H3,16,17,18,20,23)/t8-/m0/s1" C1C(C(=O)N(C1=O)C2=CC=CC=C2Cl)NC3=CC(=O)NC(=O)N3 SMILES "6-[[(3S)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1H-pyrimidine-2,4-dione" 1420-55-9 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00372"> 122.656 4 4.923 0 399.616 6 5 PipelinePilot 60.32 56 P21917 UniProtKB D(4) dopamine receptor D(4) dopamine receptor CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1 SMILES 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine DrugBank DB00372 C22H29N3S2 InChI "InChI=1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3" Thiethylperazine C15H13F2NOS PubChem Compound 8949335 InChI "InChI=1S/C15H13F2NOS/c1-9-13-3-5-20-14(13)2-4-18(9)15(19)10-6-11(16)8-12(17)7-10/h3,5-9H,2,4H2,1H3/t9-/m1/s1" CC1C2=C(CCN1C(=O)C3=CC(=CC(=C3)F)F)SC=C2 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8949335"> PipelinePilot 3 75.833 33 0 1 293.33163 1 3.357 48.55 "(3,5-difluorophenyl)-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone" NC(CCC(O)=O)C=C SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01080"> 28.747 2 129.157 4 3 0 20 PipelinePilot 63.31 -2.43 4-aminohex-5-enoic acid InChI "InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h8H" Vigabatrin DB01080 DrugBank 60643-86-9 http://www.genome.jp/kegg/pathway/map/map00280.html Valine, leucine and isoleucine degradation 4-aminobutyrate aminotransferase, mitochondrial P80404 UniProtKB 4-aminobutyrate aminotransferase, mitochondrial C6H11NO2 C19H19N5O2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3114995"> 7 5.87 381.45145 46 3 116.54 108.932 8 PipelinePilot 1 "InChI=1S/C19H19N5O2S/c1-3-6-17(22-21-14-11-9-13(10-12-14)18(25)26-2)23-24-19-20-15-7-4-5-8-16(15)27-19/h4-5,7-12,21H,3,6H2,1-2H3" InChI CCCC(=NNC1=CC=C(C=C1)C(=O)OC)N=NC2=NC3=CC=CC=C3S2 SMILES PubChem Compound 3114995 "methyl 4-[2-[1-(1,3-benzothiazol-2-yldiazenyl)butylidene]hydrazinyl]benzoate" InChI "InChI=1S/C20H22N2O7/c1-12-7-13(2)20(14(3)8-12)29-11-19(24)28-10-18(23)21-16-6-5-15(22(25)26)9-17(16)27-4/h5-9H,10-11H2,1-4H3,(H,21,23)" CC1=CC(=C(C(=C1)C)OCC(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])OC)C SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7997982"> PipelinePilot 51 2 7 3.493 119.68 104.867 9 1 402.3979 "[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate" C20H22N2O7 7997982 PubChem Compound OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1 SMILES DrugBank DB00850 Cytochrome P450 2D6 P10635 UniProtKB Cytochrome P450 2D6 Metabolism of xenobiotics by cytochrome P450 http://www.genome.jp/kegg/pathway/map/map00071.html C21H26ClN3OS 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol 58-39-9 Perphenazine "InChI=1/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00850"> 4 4.157 6 116.098 55.25 1 403.969 53 PipelinePilot 5 "1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione" UniProtKB Q9UNQ0 ATP-binding cassette sub-family G member 2 ATP-binding cassette sub-family G member 2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01204"> PipelinePilot 60 10 122.96 8 163.18 3 12 444.4809 0.068 OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1 SMILES "InChI=1/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2" InChI Mitoxantrone DrugBank DB01204 C22H28N4O6 65271-80-9 Oxybutynin C22H31NO3 5633-20-5 4-diethylaminobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate "InChI=1/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3" InChI DB01062 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01062"> 10 49.77 357.4864 105.26 1 PipelinePilot 4.646 4 57 2 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 SMILES C8H8N2O2S2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6870"> 2 100.01 228.29132 -1.006 60.253 4 22 1 1 PipelinePilot InChI "InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)" CC(=O)NC1=C2C(=CSS2)N(C1=O)C SMILES "N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)acetamide" 6870 PubChem Compound "InChI=1/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)/f/h9-10H2" InChI Dichlorphenamide DB01144 DrugBank "4,5-dichlorobenzene-1,3-disulfonamide" NS(=O)(=O)C1=CC(=C(Cl)C(Cl)=C1)S(N)(=O)=O SMILES C6H6Cl2N2O4S2 120-97-8 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01144"> 1 305.159 22 137.07 2 4 0.569 PipelinePilot 2 59.983 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID42678"> 2 1 PipelinePilot 1.562 37 2 197.31712 58.815 23.47 2 PubChem Compound 42678 C12H23NO "1-(dimethylaminomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-6-ol" "InChI=1S/C12H23NO/c1-11(2)9-5-6-12(11,8-13(3)4)10(14)7-9/h9-10,14H,5-8H2,1-4H3" InChI SMILES CC1(C2CCC1(C(C2)O)CN(C)C)C 41575-94-4 C6H12N2O4Pt "azanide; cyclobutane-1,1-dicarboxylic acid; platinum" Carboplatin DrugBank DB00958 InChI "InChI=1/C6H8O4.2H2N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H2;/q;2*-1;/f/h7,9H;;;" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00958"> 371.254 1 6 141.6 0.155 25 4 PipelinePilot 34.062 2 [NH2-].[NH2-].[Pt].OC(=O)C1(CCC1)C(O)=O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01235"> 42.961 197.1879 3 5 PipelinePilot 1 -2.089 103.77 4 25 DB01235 DrugBank C9H11NO4 59-92-7 Catechol O-methyltransferase Catechol O-methyltransferase http://www.genome.jp/kegg/pathway/map/map00350.html Tyrosine metabolism UniProtKB P21964 NC(CC1=CC(O)=C(O)C=C1)C(O)=O SMILES "InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H" InChI "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" Levodopa 1-pyridin-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea 9602104 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9602104"> 109.64 3.428 262.3539 27 5 PipelinePilot 2 3 2 78.869 C11H10N4S2 InChI "InChI=1S/C11H10N4S2/c16-11(14-10-5-1-2-6-12-10)15-13-8-9-4-3-7-17-9/h1-8H,(H2,12,14,15,16)/b13-8+" SMILES C1=CC=NC(=C1)NC(=S)NN=CC2=CC=CS2 Primidone C12H14N2O2 DrugBank DB00794 "5-ethyl-5-phenyl-1,3-diazinane-4,6-dione" SMILES CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 "InChI=1/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/f/h13-14H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00794"> 2 30 58.2 218.2518 2 2 59.037 PipelinePilot 0.931 2 125-33-7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6620966"> 7 5 1 52 125.835 6 PipelinePilot 3.941 492.47568 134.27 "InChI=1S/C25H17FN2O6S/c1-3-10-33-24(32)22-12(2)27-25(35-22)28-19(13-4-7-15(29)8-5-13)18-20(30)16-11-14(26)6-9-17(16)34-21(18)23(28)31/h3-9,11,19,29H,1,10H2,2H3" InChI SMILES CC1=C(SC(=N1)N2C(C3=C(C2=O)OC4=C(C3=O)C=C(C=C4)F)C5=CC=C(C=C5)O)C(=O)OCC=C PubChem Compound 6620966 "prop-2-enyl 2-[7-fluoro-1-(4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate" C25H17FN2O6S C19H15N3O3S PubChem Compound 8611145 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8611145"> 2.996 98.066 41 0 365.4057 4 PipelinePilot 6 4 103.69 "(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-cyanobenzoate" "InChI=1S/C19H15N3O3S/c20-12-13-1-3-14(4-2-13)18(23)25-15-5-6-16-17(11-15)26-19(21-16)22-7-9-24-10-8-22/h1-6,11H,7-10H2" InChI C1COCCN1C2=NC3=C(S2)C=C(C=C3)OC(=O)C4=CC=C(C=C4)C#N SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00316"> 2 151.1626 1 20 49.33 2 PipelinePilot 1 0.708 40.834 "InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H" InChI 103-90-2 C8H9NO2 CC(=O)NC1=CC=C(O)C=C1 SMILES DrugBank DB00316 Acetaminophen N-(4-hydroxyphenyl)acetamide SMILES OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 C21H27NO DB01231 DrugBank "InChI=1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2" InChI "1,1-di(phenyl)-4-piperidin-1-ylbutan-1-ol" Diphenidol <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01231"> 96.715 1 3 50 23.47 PipelinePilot 309.4452 4.392 6 2 972-02-1 InChI "InChI=1S/C14H29N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16-19)14(15)18/h2-13H2,1H3,(H2,15,18)" SMILES CCCCCCCCCCCCCN(C(=O)N)N=O 1-nitroso-1-tridecylurea 135502 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID135502"> 3 0 78.678 5.099 PipelinePilot 271.39896 75.76 48 1 13 C14H29N3O2 76-75-5 DrugBank DB00600 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00600"> 2 27 200.2332 PipelinePilot 3 2 1 29.46 58.827 3.155 C13H12O2 Monobenzone InChI "InChI=1/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2" SMILES OC1=CC=C(OCC2=CC=CC=C2)C=C1 4-(phenylmethoxy)phenol 3844549 PubChem Compound C15H14BrClN2O2 2-[[(2-amino-5-bromophenyl)-(2-chlorophenyl)methyl]amino]acetic acid InChI "InChI=1S/C15H14BrClN2O2/c16-9-5-6-13(18)11(7-9)15(19-8-14(20)21)10-3-1-2-4-12(10)17/h1-7,15,19H,8,18H2,(H,20,21)" C1=CC=C(C(=C1)C(C2=C(C=CC(=C2)Br)N)NCC(=O)O)Cl SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3844549"> 81.38 5 75.34 PipelinePilot 369.64087 4 35 0.422 3 2 "InChI=1S/C29H24N2O4/c1-29(2)15-20-26-18-8-4-3-7-17(18)11-12-21(26)30-28(27(20)23(32)16-29)25-14-13-24(35-25)19-9-5-6-10-22(19)31(33)34/h3-14,28,30H,15-16H2,1-2H3/t28-/m1/s1" InChI CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC=C(O5)C6=CC=CC=C6[N+](=O)[O-])C(=O)C1)C SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1731411"> 4 464.51187 59 3 136.192 1 88.06 6.263 PipelinePilot 6 C29H24N2O4 "(5S)-2,2-dimethyl-5-[5-(2-nitrophenyl)furan-2-yl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one" PubChem Compound 1731411 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8375012"> 99.026 8 93.32 46 1 4 PipelinePilot 367.8935 4.351 2 "InChI=1S/C17H22ClN3O2S/c1-11(2)4-5-12(3)19-15(22)10-24-17-21-20-16(23-17)13-6-8-14(18)9-7-13/h6-9,11-12H,4-5,10H2,1-3H3,(H,19,22)/t12-/m1/s1" InChI CC(C)CCC(C)NC(=O)CSC1=NN=C(O1)C2=CC=C(C=C2)Cl SMILES 8375012 PubChem Compound C17H22ClN3O2S "(2S)-1-(4-chlorophenyl)-5-hydroxy-2,5-diphenylpent-4-ene-1,3-dione" PubChem Compound 7473921 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7473921"> 107.927 1 3 54.37 6 5.234 376.83228 3 44 PipelinePilot "InChI=1S/C23H17ClO3/c24-19-13-11-18(12-14-19)23(27)22(17-9-5-2-6-10-17)21(26)15-20(25)16-7-3-1-4-8-16/h1-15,22,25H/t22-/m0/s1" InChI C1=CC=C(C=C1)C(C(=O)C=C(C2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl SMILES C23H17ClO3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01171"> PipelinePilot 1.528 41.57 268.739 71.433 35 4 1 3 2 InChI "InChI=1/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)/f/h15H" 71320-77-9 DrugBank DB01171 C13H17ClN2O2 ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1 SMILES Moclobemide 4-chloro-N-(2-morpholin-4-ylethyl)benzamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00951"> 137.1393 68.01 2 -0.811 PipelinePilot 3 1 36.965 1 17 C6H7N3O SMILES NNC(=O)C1=CC=NC=C1 Isoniazid DB00951 DrugBank 54-85-3 pyridine-4-carbohydrazide "InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H" InChI Arylamine N-acetyltransferase Arylamine N-acetyltransferase UniProtKB O86309 2622-30-2 D(1B) dopamine receptor UniProtKB P21918 D(1B) dopamine receptor Carphenazine C24H31N3O2S "InChI=1/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3" InChI SMILES CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(CCO)CC2)C=C1 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01038"> 1 126.323 8 6 425.587 72.31 PipelinePilot 3.9 61 4 DrugBank DB01038 SMILES ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 InChI "InChI=1/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2" Prazepam 2955-38-6 DrugBank DB01588 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01588"> 91.753 32.67 0 3.991 3 4 324.804 40 2 PipelinePilot C19H17ClN2O "7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one" "N-[2-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-oxoethyl]furan-2-carboxamide" 3844665 PubChem Compound C18H20N4O6 "InChI=1S/C18H20N4O6/c1-26-14-7-6-12(17(20-14)27-2)18(25)22-9-4-8-21(22)15(23)11-19-16(24)13-5-3-10-28-13/h3,5-7,10H,4,8-9,11H2,1-2H3,(H,19,24)" InChI SMILES COC1=NC(=C(C=C1)C(=O)N2CCCN2C(=O)CNC(=O)C3=CC=CO3)OC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3844665"> 1 6 6 388.3746 114.21 PipelinePilot 0.514 96.957 3 48 C17H24N4O4S2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7491214"> 6 3 1.599 6 1 133.35 PipelinePilot 412.52686 51 104.059 "InChI=1S/C17H24N4O4S2/c1-20(13-5-3-2-4-6-13)27(24,25)14-7-8-15(19-11-14)26-12-16(22)21-10-9-18-17(21)23/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,18,23)" InChI CN(C1CCCCC1)S(=O)(=O)C2=CN=C(C=C2)SCC(=O)N3CCNC3=O SMILES N-cyclohexyl-N-methyl-6-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylpyridine-3-sulfonamide 7491214 PubChem Compound "InChI=1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/f/h16H" InChI SMILES OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1 60628-96-8 DrugBank DB04831 Ticrynafen <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04831"> 2 28 1 3.981 91.84 4 PipelinePilot 5 77.625 331.171 "2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid" C13H8Cl2O4S 2-[[4-amino-6-(3-fluoroanilino)-5-nitropyrimidin-2-yl]amino]acetic acid 4692512 PubChem Compound C12H11FN6O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4692512"> 322.25195 2 0.734 158.98 34 9 6 78.225 PipelinePilot 4 "InChI=1S/C12H11FN6O4/c13-6-2-1-3-7(4-6)16-11-9(19(22)23)10(14)17-12(18-11)15-5-8(20)21/h1-4H,5H2,(H,20,21)(H4,14,15,16,17,18)" InChI C1=CC(=CC(=C1)F)NC2=NC(=NC(=C2[N+](=O)[O-])N)NCC(=O)O SMILES N-propylcyclopropanecarboxamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID528618"> 3 1 29.1 36.034 127.18422 22 1.004 1 PipelinePilot 1 InChI "InChI=1S/C7H13NO/c1-2-5-8-7(9)6-3-4-6/h6H,2-5H2,1H3,(H,8,9)" CCCNC(=O)C1CC1 SMILES C7H13NO 528618 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4451146"> 395.23663 6 101.101 42 75.36 5.115 PipelinePilot 0 3 5 C18H16Cl2N2O4 "(2,6-dichlorophenyl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate" PubChem Compound 4451146 "InChI=1S/C18H16Cl2N2O4/c19-14-4-3-5-15(20)13(14)11-26-18(23)12-6-7-16(17(10-12)22(24)25)21-8-1-2-9-21/h3-7,10H,1-2,8-9,11H2" InChI SMILES C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=C(C=CC=C3Cl)Cl)[N+](=O)[O-] 2622-26-6 10-[3-(4-hydroxypiperidin-1-yl)propyl]phenothiazine-2-carbonitrile Propericiazine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01608"> 4 49 365.492 108.413 75.8 1 4 5 PipelinePilot 3.387 "InChI=1/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2" InChI C21H23N3OS DrugBank DB01608 SMILES OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID221965"> 24 43.277 PipelinePilot 1 4 176.64062 2 26.3 0 2.203 PubChem Compound 221965 "InChI=1S/C8H13ClO2/c9-6-5-8(10)11-7-3-1-2-4-7/h7H,1-6H2" InChI C1CCC(C1)OC(=O)CCCl SMILES C8H13ClO2 cyclopentyl 3-chloropropanoate Sulfadiazine SMILES NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00359"> 0.313 64.2 106.35 3 PipelinePilot 2 5 250.277 27 2 68-35-9 DB00359 DrugBank 4-amino-N-pyrimidin-2-ylbenzenesulfonamide C10H10N4O2S InChI "InChI=1/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/f/h14H" 26675-46-7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00753"> 3 0 23.035 9.23 PipelinePilot 12 184.492 2.534 0 1 "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane" Isoflurane FC(F)OC(Cl)C(F)(F)F SMILES C3H2ClF5O DrugBank DB00753 "InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" InChI SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O "5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione" DB00312 DrugBank C11H18N2O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00312"> 58.002 PipelinePilot 75.27 3 1 1.908 226.2722 2 34 4 InChI "InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H" Pentobarbital 76-74-4 "InChI=1/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+" InChI COC1=CC(=O)OC(C1)C=CC1=CCCC=C1 SMILES Kava DrugBank DB01322 C14H16O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01322"> 3 35.53 232.275 PipelinePilot 0 3 33 2.196 70.185 2 93390-81-9 "6-[(E)-2-(1-cyclohexa-1,5-dienyl)ethenyl]-4-methoxy-5,6-dihydropyran-2-one" Biopterin "2-amino-6-(1,2-dihydroxypropyl)-1H-pteridin-4-one" DB03886 DrugBank C9H11N5O3 SMILES CC(O)C(O)C1=CN=C2N=C(N)NC(=O)C2=N1 Sepiapterin reductase Sepiapterin reductase Folate biosynthesis http://www.genome.jp/kegg/pathway/map/map00790.html Q64105 UniProtKB InChI "InChI=1/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/f/h14H,10H2" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03886"> 7 55.731 PipelinePilot 2 2 133.72 4 -1.777 237.2153 28 Not Available InChI "InChI=1/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/f/h8-9H" ON(CCCP(O)(O)=O)C=O SMILES Fosmidomycin DB02948 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02948"> 183.0997 3 21 5 PipelinePilot 107.88 -1.395 4 0 36.64 C4H10NO5P Not Available 3-(formyl-hydroxyamino)propylphosphonic acid PubChem Compound 50302 C24H25F3N4OS "N-(2-diethylaminoethyl)-1-phenyl-6-(trifluoromethyl)-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID50302"> 58 4 127.488 5.576 PipelinePilot 474.54172 4 75.46 1 8 InChI "InChI=1S/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,28,32)" CCN(CC)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3C(F)(F)F)C4=CC=CC=C4 SMILES Ethionamide DrugBank DB00609 C8H10N2S 536-33-4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00609"> 49.813 1 1 1.498 PipelinePilot 21 2 166.243 2 71.0 2-ethylpyridine-4-carbothioamide InChI "InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2" CCC1=NC=CC(=C1)C(N)=S SMILES Vitamin K epoxide reductase complex subunit 1-like protein 1 UniProtKB Q8N0U8 Vitamin K epoxide reductase complex subunit 1-like protein 1 Warfarin "InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3" InChI 2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one SMILES CC(=O)CC(C1=CC=CC=C1)C1=C(O)OC2=CC=CC=C2C1=O 81-81-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00682"> 4 39 63.6 PipelinePilot 308.3279 85.784 3 4 1 3.292 C19H16O4 DB00682 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00755"> 50 5.551 5 97.865 300.4351 1 2 PipelinePilot 37.29 1 C20H28O2 302-79-4 "InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/f/h21H" InChI Retinoic acid-induced protein 3 Q8NFJ5 UniProtKB Retinoic acid-induced protein 3 "3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" Retinoic acid receptor responder protein 1 Retinoic acid receptor responder protein 1 P49788 UniProtKB SMILES CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O UniProtKB P48443 Retinoic acid receptor RXR-gamma Retinoic acid receptor RXR-gamma Tretinoin DB00755 DrugBank 1-amino-3-(3-chloro-4-methylphenyl)-1-methylthiourea "InChI=1S/C9H12ClN3S/c1-6-3-4-7(5-8(6)10)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14)" InChI CC1=C(C=C(C=C1)NC(=S)N(C)N)Cl SMILES 1252181 PubChem Compound C9H12ClN3S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1252181"> 73.38 2 3.099 2 67.999 PipelinePilot 26 3 1 229.72968 2-dimethoxyphosphinothioylguanidine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID262028"> 3 183.16916 -0.931 6 43.78 0 124.76 2 PipelinePilot 20 "InChI=1S/C3H10N3O2PS/c1-7-9(10,8-2)6-3(4)5/h1-2H3,(H4,4,5,6,10)" InChI SMILES COP(=S)(N=C(N)N)OC C3H10N3O2PS 262028 PubChem Compound Not Available <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04165"> 1 42.071 PipelinePilot 0 43.09 2.122 143.2267 27 5 1 Valpromide DrugBank DB04165 C8H17NO 2-propylpentanamide InChI "InChI=1/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/f/h9H2" SMILES CCCC(CCC)C(N)=O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01603"> 2 1.056 46 130.47 380.415 3 5 7 PipelinePilot 92.81 "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" Meticillin InChI "InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1/f/h18,22H" SMILES COC1=CC=CC(OC)=C1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O DrugBank DB01603 C17H20N2O6S 146-22-5 4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-amine 6487624 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6487624"> PipelinePilot 1 3 86.246 5 42 58.28 3 1.73 283.37143 C16H21N5 "InChI=1S/C16H21N5/c1-13-11-15(19-16(17)18-13)21-9-7-20(8-10-21)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,17,18,19)" InChI CC1=CC(=NC(=N1)N)N2CCN(CC2)CC3=CC=CC=C3 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00170"> 34.14 PipelinePilot 50.615 172.18 21 0 0 2 2.204 2 DB00170 DrugBank CC1=CC(=O)C2=CC=CC=C2C1=O SMILES InChI "InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" Coagulation factor VII Coagulation factor VII P08709 UniProtKB Vitamin K-dependent protein Z UniProtKB P22891 Vitamin K-dependent protein Z Vitamin K-dependent protein S UniProtKB P07225 Vitamin K-dependent protein S C11H8O2 Menadione Coagulation factor X UniProtKB P00742 Coagulation factor X 58-27-5 P04070 UniProtKB Vitamin K-dependent protein C Vitamin K-dependent protein C "2-methylnaphthalene-1,4-dione" UniProtKB P00740 Coagulation factor IX Coagulation factor IX Vitamin K-dependent gamma-carboxylase Vitamin K-dependent gamma-carboxylase UniProtKB P38435 "InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H" InChI SMILES CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" Sulfamethazine 1812-30-2 DrugBank DB01582 C12H14N4O2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01582"> 278.33 PipelinePilot 0.878 2 2 106.35 3 33 5 73.383 "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" 76-22-2 C10H16O Camphor DrugBank DB01744 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01744"> 152.2334 27 2.075 2 PipelinePilot 0 44.492 1 17.07 0 InChI "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" CC1(C)C2CCC1(C)C(=O)C2 SMILES 723-46-6 DrugBank DB01015 Sulfamethoxazole "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" C10H11N3O3S "InChI=1/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H" InChI CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01015"> 2 PipelinePilot 0.709 64.187 4 106.6 2 28 253.278 3 InChI "InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" SMILES CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01676"> 53.073 PipelinePilot 137.46 0 227.1311 1 3 21 6 1.999 C7H5N3O6 DrugBank DB01676 Trinitrotoluene 118-96-7 "2-methyl-1,3,5-trinitrobenzene" "InChI=1S/C12H16N2O2/c1-9-7-14(8-10(2)16-9)12(15)11-3-5-13-6-4-11/h3-6,9-10H,7-8H2,1-2H3" InChI CC1CN(CC(O1)C)C(=O)C2=CC=NC=C2 SMILES "(2,6-dimethylmorpholin-4-yl)-pyridin-4-ylmethanone" C12H16N2O2 PubChem Compound 2970570 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2970570"> 1 2 0.536 0 42.43 220.26764 32 PipelinePilot 60.186 3 PubChem Compound 6081945 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6081945"> 62.959 2 41.57 4 -0.425 29 PipelinePilot 1 206.24106 2 "4-[(morpholin-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one" C11H14N2O2 "InChI=1S/C11H14N2O2/c14-11-3-1-10(2-4-11)9-12-13-5-7-15-8-6-13/h1-4,9,12H,5-8H2" InChI SMILES C1COCCN1NC=C2C=CC(=O)C=C2 "2-(hydroxymethyl)-5-[6-(4-methylanilino)purin-9-yl]oxolane-3,4-diol" InChI "InChI=1S/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)" SMILES CC1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O C17H19N5O4 333789 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID333789"> 91.927 125.55 PipelinePilot 45 4 4 357.36386 8 0.902 4 "InChI=1S/C15H18N2O4/c1-21-14(19)8-7-13(18)16-17-15(20)12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,18)(H,17,20)/t11-,12-/m1/s1" InChI COC(=O)CCC(=O)NNC(=O)C1CC1C2=CC=CC=C2 SMILES "methyl 4-oxo-4-[2-[(1R,2S)-2-phenylcyclopropanecarbonyl]hydrazinyl]butanoate" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2264292"> 2 4 290.31442 PipelinePilot 39 75.037 7 0.655 84.5 2 PubChem Compound 2264292 C15H18N2O4 DrugBank DB04053 [O-]P=O SMILES Not Available "InChI=1/HO2P/c1-3-2/h(H,1,2)/p-1/fO2P/q-1" InChI phosphinate Hypophosphite <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04053"> 74.27 3 0 0.0 62.9726 0 -1.589 3 0 PipelinePilot P52197 UniProtKB Thiosulfate sulfurtransferase Thiosulfate sulfurtransferase O2P Tyrosine 3-monooxygenase Tyrosine 3-monooxygenase http://www.genome.jp/kegg/pathway/map/map00350.html Tyrosine metabolism P07101 UniProtKB (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid CC(N)(CC1=CC=C(O)C=C1)C(O)=O SMILES 672-87-7 Metyrosine DB00765 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00765"> -1.536 45.979 4 1 3 PipelinePilot 83.55 195.2151 3 27 C10H13NO3 "InChI=1/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1/f/h13H" InChI <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00727"> 20 29.349 227.0865 8 PipelinePilot 5.822 0 165.15 0 9 Nitroglycerin "1,3-dinitrooxypropan-2-yl nitrate" 55-63-0 "InChI=1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" InChI [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O SMILES DB00727 DrugBank Purine metabolism http://www.genome.jp/kegg/pathway/map/map00230.html Atrial natriuretic peptide receptor A UniProtKB P16066 Atrial natriuretic peptide receptor A C3H5N3O9 "2-(hydroxymethyl)-5-indazol-1-yloxolane-3,4-diol" C12H14N2O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID310053"> PipelinePilot 3 3 2 0.034 250.25056 32 5 62.669 87.74 InChI "InChI=1S/C12H14N2O4/c15-6-9-10(16)11(17)12(18-9)14-8-4-2-1-3-7(8)5-13-14/h1-5,9-12,15-17H,6H2" C1=CC=C2C(=C1)C=NN2C3C(C(C(O3)CO)O)O SMILES PubChem Compound 310053 698930 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID698930"> 47.04 73.799 4 32 251.28322 3 PipelinePilot 1 2.823 3 "InChI=1S/C15H13N3O/c1-19-12-8-6-11(7-9-12)18-15-13-4-2-3-5-14(13)16-10-17-15/h2-10H,1H3,(H,16,17,18)" InChI SMILES COC1=CC=C(C=C1)NC2=NC=NC3=CC=CC=C32 N-(4-methoxyphenyl)quinazolin-4-amine C15H13N3O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01018"> 2 4 1 81.47 59.097 2.03 246.093 24 PipelinePilot 2 Guanfacine DrugBank DB01018 29110-47-2 C9H9Cl2N3O NC(N)=NC(=O)CC1=C(Cl)C=CC=C1Cl SMILES InChI "InChI=1/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)/f/h12-13H2" "N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide" InChI "InChI=1S/C15H13BrN2O3/c1-21-13-7-6-9(8-11(13)16)15(20)18-12-5-3-2-4-10(12)14(17)19/h2-8H,1H3,(H2,17,19)(H,18,20)" COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)N)Br SMILES 686990 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID686990"> 2.348 34 81.42 349.17932 2 2 PipelinePilot 81.979 4 3 C15H13BrN2O3 3-bromo-N-(2-carbamoylphenyl)-4-methoxybenzamide 5376573 PubChem Compound N-(4-amino-5-ethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)acetamide C8H12N4O2S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5376573"> 228.27148 PipelinePilot 27 57.699 2 -0.179 5 128.67 3 1 InChI "InChI=1S/C8H12N4O2S/c1-3-8(12-4(2)13)5(9)10-7(15)11-6(8)14/h3H2,1-2H3,(H,12,13)(H3,9,10,11,14,15)" SMILES CCC1(C(=NC(=S)NC1=O)N)NC(=O)C C14H19N3O6 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2826403"> 110.22 80.114 PipelinePilot 42 2 8 7 2 -0.071 325.31717 2826403 PubChem Compound InChI "InChI=1S/C14H19N3O6/c1-21-12-3-2-10(15-11(18)8-23-9-13(19)20)14(16-12)17-4-6-22-7-5-17/h2-3H,4-9H2,1H3,(H,15,18)(H,19,20)" SMILES COC1=NC(=C(C=C1)NC(=O)COCC(=O)O)N2CCOCC2 2-[2-[(6-methoxy-2-morpholin-4-ylpyridin-3-yl)amino]-2-oxoethoxy]acetic acid InChI "InChI=1S/C20H23NO3/c1-23-18-9-8-14(12-19(18)24-2)10-11-21-20(22)17-13-16(17)15-6-4-3-5-7-15/h3-9,12,16-17H,10-11,13H2,1-2H3,(H,21,22)/t16-,17+/m1/s1" COC1=C(C=C(C=C1)CCNC(=O)C2CC2C3=CC=CC=C3)OC SMILES "(1S,2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide" C20H23NO3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1042834"> 47.56 PipelinePilot 1 3 93.699 7 3 3.287 47 325.40152 PubChem Compound 1042834 "methyl (1S,2R,3S,8aR)-6-acetyl-3-carbamoyl-1-cyano-2-thiophen-3-yl-3,8a-dihydro-2H-indolizine-1-carboxylate" "InChI=1S/C18H17N3O4S/c1-10(22)11-3-4-13-18(9-19,17(24)25-2)14(12-5-6-26-8-12)15(16(20)23)21(13)7-11/h3-8,13-15H,1-2H3,(H2,20,23)/t13-,14-,15+,18-/m1/s1" InChI SMILES CC(=O)C1=CN2C(C=C1)C(C(C2C(=O)N)C3=CSC=C3)(C#N)C(=O)OC PubChem Compound 1282696 C18H17N3O4S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1282696"> 141.72 1 371.41028 6 5 0.079 PipelinePilot 3 97.174 43 902102 PubChem Compound C12H13NS InChI "InChI=1S/C12H13NS/c1-8-4-5-12-11(7-14)9(2)10(3)13(12)6-8/h4-7H,1-3H3" CC1=CN2C(=C(C(=C2C=C1)C=S)C)C SMILES "2,3,6-trimethylindolizine-1-carbothialdehyde" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID902102"> PipelinePilot 64.342 203.30331 3.439 0 1 36.5 1 2 27 InChI "InChI=1S/C24H31NO4/c1-4-6-15-28-20-13-8-7-10-17(20)22-21(24(27)29-14-5-2)16(3)25-18-11-9-12-19(26)23(18)22/h7-8,10,13,22-23H,4-6,9,11-12,14-15H2,1-3H3/t22-,23?/m0/s1" CCCCOC1=CC=CC=C1C2C3C(=NC(=C2C(=O)OCCC)C)CCCC3=O SMILES PubChem Compound 7087062 "propyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate" C24H31NO4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7087062"> 60 3 64.96 PipelinePilot 114.27 0 4.492 397.50723 5 9 InChI "InChI=1S/C15H18N2O2S/c1-11-5-4-8-17(9-11)14(18)10-20-15-16-12-6-2-3-7-13(12)19-15/h2-3,6-7,11H,4-5,8-10H2,1H3" SMILES CC1CCCN(C1)C(=O)CSC2=NC3=CC=CC=C3O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3154235"> 71.64 79.416 0 3 PipelinePilot 3 38 290.3806 3 2.941 "2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)ethanone" PubChem Compound 3154235 C15H18N2O2S C9H19ClN3O5P Not Available InChI "InChI=1/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/f/h11H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04106"> 38 107.11 1 315.691 0.707 71.866 9 0 6 PipelinePilot DrugBank DB04106 CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O SMILES Q16881 UniProtKB http://www.genome.jp/kegg/pathway/map/map00240.html Pyrimidine metabolism Thioredoxin reductase 1, cytoplasmic Thioredoxin reductase 1, cytoplasmic Fotemustine 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea 72413 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID72413"> 229.20828 88.15 PipelinePilot 2 -1.082 52.52 5 2 2 28 C9H12FN3O3 "InChI=1S/C9H12FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/m1/s1" InChI C1CC(OC1CO)N2C=C(C(=NC2=O)N)F SMILES "4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one" 2-(6-methylsulfanylpurin-9-yl)ethanol "InChI=1S/C8H10N4OS/c1-14-8-6-7(9-4-10-8)12(2-3-13)5-11-6/h4-5,13H,2-3H2,1H3" InChI CSC1=NC=NC2=C1N=CN2CCO SMILES C8H10N4OS <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID244531"> 55.899 1 PipelinePilot 24 2 210.2562 5 3 89.13 0.513 244531 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5763581"> -0.889 53.303 211.21782 1 69.72 2 4 PipelinePilot 1 28 "5-(ethylaminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione" 5763581 PubChem Compound "InChI=1S/C9H13N3O3/c1-4-10-5-6-7(13)11(2)9(15)12(3)8(6)14/h5,10H,4H2,1-3H3" InChI CCNC=C1C(=O)N(C(=O)N(C1=O)C)C SMILES C9H13N3O3 "2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide" "InChI=1S/C20H22FN3O2S/c21-15-4-2-5-16(12-15)22-19(25)13-23-7-9-24(10-8-23)20(26)18-11-14-3-1-6-17(14)27-18/h2,4-5,11-12H,1,3,6-10,13H2,(H,22,25)" InChI SMILES C1CC2=C(C1)SC(=C2)C(=O)N3CCN(CC3)CC(=O)NC4=CC(=CC=C4)F <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9225275"> 4 1 387.47098 2.923 PipelinePilot 3 104.82 80.89 4 49 9225275 PubChem Compound C20H22FN3O2S Sulfamerazine 1812-30-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01581"> 30 68.792 0.595 3 PipelinePilot 106.35 2 5 2 264.304 DB01581 DrugBank InChI "InChI=1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H" CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1 SMILES C11H12N4O2S 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide 84-17-3 4-amino-N-pyridin-2-ylbenzenesulfonamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00891"> 3 249.289 2 4 65.747 0.959 93.46 PipelinePilot 2 28 "InChI=1/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)/f/h14H" InChI NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 SMILES DB00891 DrugBank C11H11N3O2S Sulfapyridine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00497"> 1.062 44 1 PipelinePilot 84.04 1 315.3636 5 5 59.0 COC1=C2OC3C(=O)CCC4(O)C5CC(C=C1)=C2C34CCN5C SMILES "4, 5-epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" Oxycodone C18H21NO4 DrugBank DB00497 InChI "InChI=1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1" 76-42-6 C8H13N3O4S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00911"> 29 1 0 57.742 5 106.16 247.272 PipelinePilot 5 0.149 68291-97-4 InChI "InChI=1/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3" SMILES CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole DB00911 DrugBank Tinidazole <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01174"> 2 1.32 3 2 75.27 29 59.746 PipelinePilot 2 232.2353 "InChI=1/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/f/h13-14H" InChI DrugBank DB01174 SMILES CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 "5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione" 50-06-6 C12H12N2O3 Phenobarbital DrugBank DB00610 Metaraminol 54-49-9 "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00610"> 25 0.56 46.606 167.205 2 PipelinePilot 66.48 3 3 1 InChI "InChI=1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1" SMILES CC(N)C(O)C1=CC(O)=CC=C1 C9H13NO2 "InChI=1S/C16H16N2O5/c19-11(10-3-4-12-13(7-10)23-9-22-12)8-18-14(20)16(17-15(18)21)5-1-2-6-16/h3-4,7H,1-2,5-6,8-9H2,(H,17,21)" InChI SMILES C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)C3=CC4=C(C=C3)OCO4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7611013"> 39 78.063 84.94 316.30865 3 PipelinePilot 5 1 1.541 4 PubChem Compound 7611013 C16H16N2O5 "3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione" Metronidazole C6H9N3O3 InChI "InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" SMILES CC1=NC=C(N1CCO)[N+]([O-])=O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00916"> -0.337 41.22 4 1 171.154 1 PipelinePilot 83.87 21 3 2-(2-methyl-5-nitroimidazol-1-yl)ethanol DB00916 DrugBank 443-48-1 InChI "InChI=1/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3" CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 SMILES O-naphthalen-2-yl [methyl-(3-methylphenyl)amino]methanethioate DrugBank DB00525 Tolnaftate C19H17NOS 17560-51-9 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00525"> 4 PipelinePilot 2 96.039 6.289 39 44.56 307.409 0 3 382490 PubChem Compound "InChI=1S/C7H8F5NO2/c1-3-15-6(14)13(2)4(5(8)9)7(10,11)12/h3H2,1-2H3" InChI SMILES CCOC(=O)N(C)C(=C(F)F)C(F)(F)F <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID382490"> 2 1.995 PipelinePilot 42.058 0 23 4 29.54 233.13594 0 C7H8F5NO2 "ethyl N-methyl-N-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)carbamate" C18H32O4 "9-hydroperoxyoctadeca-10,12-dienoic acid" PubChem Compound 1928 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1928"> 2 66.75 4 312.44427 PipelinePilot 0 91.366 54 15 5.529 InChI "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)" SMILES CCCCCC=CC=CC(CCCCCCCC(=O)O)OO "InChI=1S/C26H20FNO4S/c1-2-31-26(30)23-24(29)22(33-25(23)28-18-9-5-3-6-10-18)16-17-13-14-20(27)21(15-17)32-19-11-7-4-8-12-19/h3-16,28H,2H2,1H3/b22-16-" InChI CCOC(=O)C1=C(SC(=CC2=CC(=C(C=C2)F)OC3=CC=CC=C3)C1=O)NC4=CC=CC=C4 SMILES 5730771 PubChem Compound ethyl (5Z)-2-anilino-5-[(4-fluoro-3-phenoxyphenyl)methylidene]-4-oxothiophene-3-carboxylate C26H20FNO4S <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID5730771"> 1 4 129.27 6.105 461.5047 8 PipelinePilot 53 6 89.93 C15H23N3O4S 15676-16-1 InChI "InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/f/h17H,16H2" N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide Sulpiride DB00391 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00391"> 46 PipelinePilot 110.11 0.704 6 88.133 2 2 341.426 5 CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O SMILES 3136347 PubChem Compound 3-bromo-N-(2-oxothiolan-3-yl)benzamide <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID3136347"> 26 2 2 PipelinePilot 67.096 3 1 2.068 71.47 300.1716 C11H10BrNO2S "InChI=1S/C11H10BrNO2S/c12-8-3-1-2-7(6-8)10(14)13-9-4-5-16-11(9)15/h1-3,6,9H,4-5H2,(H,13,14)" InChI SMILES C1CSC(=O)C1NC(=O)C2=CC(=CC=C2)Br NC(=O)C1=NC=CN=C1 SMILES InChI "InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00339"> 68.87 3 29.952 1 -1.041 14 1 PipelinePilot 123.1127 1 Pyrazinamide pyrazine-2-carboxamide C5H5N3O 98-96-4 Cyclopropane-fatty-acyl-phospholipid synthase 1 Cyclopropane-fatty-acyl-phospholipid synthase 1 Q11195 UniProtKB DrugBank DB00339 Tirapazamine "InChI=1/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,8,12H/b8-7+" InChI SMILES [H]N=C1N=[N+]([O-])C2=CC=CC=C2N1O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04858"> 41.382 88.43 2 1.001 178.1481 PipelinePilot 2 19 4 0 DB04858 DrugBank "4-hydroxy-1-oxido-1,2,4-benzotriazin-1-ium-3-imine" C7H6N4O2 1841-19-6 C17H15NO3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID727462"> 281.3059 3 PipelinePilot 1 80.876 36 3 3 2.698 47.56 "(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-1H-indol-2-one" PubChem Compound 727462 InChI "InChI=1S/C17H15NO3/c1-20-15-9-5-6-11(16(15)21-2)10-13-12-7-3-4-8-14(12)18-17(13)19/h3-10H,1-2H3,(H,18,19)/b13-10+" SMILES COC1=CC=CC(=C1OC)C=C2C3=CC=CC=C3NC2=O "InChI=1S/C20H19N3O3/c1-3-26-19(25)17-12(2)21-20-22-15-9-4-5-10-16(15)23(20)18(17)13-7-6-8-14(24)11-13/h4-11,18,24H,3H2,1-2H3,(H,21,22)/t18-/m1/s1" InChI CCOC(=O)C1=C(NC2=NC3=CC=CC=C3N2C1C4=CC(=CC=C4)O)C SMILES C20H19N3O3 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID7220630"> PipelinePilot 4 4 45 76.38 97.942 2 3.231 5 349.38315 "ethyl (4R)-4-(3-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate" 7220630 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04888"> 114.71 4 385.4583 PipelinePilot 5 44.81 52 1 4.561 4 DrugBank DB04888 "7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one" C24H23N3O2 InChI "InChI=1/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)/f/h25H" O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC1)CC1=CC(=CC=C1)C1=CC=CC=C1 SMILES 77671-31-9 Bifeprunox "2-(2-hydroxyethylsulfanyl)-3,7-dihydropurin-6-one" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID517530"> 52.382 6 212.22902 PipelinePilot 0.208 3 22 115.67 2 3 C7H8N4O2S "InChI=1S/C7H8N4O2S/c12-1-2-14-7-10-5-4(6(13)11-7)8-3-9-5/h3,12H,1-2H2,(H2,8,9,10,11,13)" InChI SMILES C1=NC2=C(N1)C(=O)N=C(N2)SCCO PubChem Compound 517530 C18H13N3O6S "N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide" 1314491 PubChem Compound "InChI=1S/C18H13N3O6S/c1-20-16(23)11-7-6-10(8-13(11)17(20)24)19-15(22)9-21-18(25)12-4-2-3-5-14(12)28(21,26)27/h2-8H,9H2,1H3,(H,19,22)" InChI CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1314491"> 96.532 41 1 0.234 6 4 PipelinePilot 3 129.3 399.37732 PubChem Compound 9317383 "InChI=1S/C7H7BrN2O2/c8-5-1-2-7(12)10(3-5)4-6(9)11/h1-3H,4H2,(H2,9,11)" InChI C1=CC(=O)N(C=C1Br)CC(=O)N SMILES 2-(5-bromo-2-oxopyridin-1-yl)acetamide C7H7BrN2O2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID9317383"> 1 231.04668 PipelinePilot 63.4 -0.812 2 48.458 19 2 1 PubChem Compound 237591 "InChI=1S/C9H9N3O/c1-6-11-8-5-3-2-4-7(8)9(13)12(6)10/h2-5H,10H2,1H3" InChI CC1=NC2=CC=CC=C2C(=O)N1N SMILES 3-amino-2-methylquinazolin-4-one <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID237591"> 1 22 175.18726 0 58.69 3 PipelinePilot 0.337 2 49.362 C9H9N3O C12H13N DrugBank DB01367 SMILES C#CCNC1CCC2=CC=CC=C12 Rasagiline "InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1" InChI Apoptosis regulator Bcl-2 P10415 UniProtKB Apoptosis regulator Bcl-2 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01367"> 2 1 171.2383 2 1 PipelinePilot 12.03 26 3.119 54.466 Amine oxidase [flavin-containing] B P27338 UniProtKB Tryptophan metabolism http://www.genome.jp/kegg/pathway/map/map00220.html Amine oxidase [flavin-containing] B 136236-51-6 "(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine" C17H17NO5 2632438 PubChem Compound InChI "InChI=1S/C17H17NO5/c1-3-22-15-8-4-13(5-9-15)17(19)12(2)23-16-10-6-14(7-11-16)18(20)21/h4-12H,3H2,1-2H3/t12-/m0/s1" CCOC1=CC=C(C=C1)C(=O)C(C)OC2=CC=C(C=C2)[N+](=O)[O-] SMILES (2S)-1-(4-ethoxyphenyl)-2-(4-nitrophenoxy)propan-1-one <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2632438"> 2 PipelinePilot 5 0 85.452 40 7 81.34 3.78 315.3206 Secobarbital <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00418"> 2 75.27 1.974 3 62.647 5 35 1 PipelinePilot 238.2829 "5-[(2R)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione" 76-73-3 C12H18N2O3 InChI "InChI=1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1/f/h13-14H" CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O SMILES DrugBank DB00418 "dimethyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate" C16H18N2O4 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID710436"> PipelinePilot 77.52 5 2 82.681 0.721 1 6 40 302.32513 PubChem Compound 710436 InChI "InChI=1S/C16H18N2O4/c1-9-12(15(19)21-3)14(11-5-7-17-8-6-11)13(10(2)18-9)16(20)22-4/h5-8,14,18H,1-4H3" CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=NC=C2)C(=O)OC SMILES 2-(6-methoxynaphthalen-2-yl)propanoic acid SMILES COC1=CC2=C(C=C1)C=C(C=C2)C(C)C(O)=O <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00788"> 3 1 3 46.53 2 64.853 2.849 31 230.2592 PipelinePilot C14H14O3 Naproxen DB00788 DrugBank "InChI=1/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/f/h15H" InChI 22204-53-1 InChI "InChI=1S/C19H23N5O3/c1-13-5-3-6-14-9-15(19-20-21-22-24(19)18(13)14)10-23(17(25)12-26-2)11-16-7-4-8-27-16/h3,5-6,9,16H,4,7-8,10-12H2,1-2H3/t16-/m1/s1" SMILES CC1=CC=CC2=C1N3C(=NN=N3)C(=C2)CN(CC4CCCO4)C(=O)COC "2-methoxy-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide" 1466238 PubChem Compound <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID1466238"> 369.41763 81.85 6 4 0.872 0 6 PipelinePilot 98.415 50 C19H23N5O3 "ethyl (6S)-6-[3-(butylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate" 8090605 PubChem Compound "InChI=1S/C20H28N4O3S/c1-5-7-11-21-19(26)22-15-10-8-9-14(12-15)17-16(18(25)27-6-2)13(3)24(4)20(28)23-17/h8-10,12,17H,5-7,11H2,1-4H3,(H,23,28)(H2,21,22,26)/t17-/m0/s1" InChI SMILES CCCCNC(=O)NC1=CC=CC(=C1)C2C(=C(N(C(=S)N2)C)C)C(=O)OCC <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID8090605"> 115.247 2 8 4 3 PipelinePilot 114.79 56 404.5263 3.682 C20H28N4O3S 59-30-3 Folic_Acid C19H19N7O6 InChI "InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/f/h24-25,27,31H,20H2" Gamma-glutamyl hydrolase Gamma-glutamyl hydrolase UniProtKB Q92820 Folate biosynthesis http://www.genome.jp/kegg/pathway/map/map00790.html SMILES NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)=CN=C2N1 DrugBank DB00158 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00158"> 108.312 12 208.99 441.3975 -0.232 6 51 PipelinePilot 9 3 Folate receptor gamma Folate receptor gamma UniProtKB P41439 Folate receptor beta UniProtKB P14207 Folate receptor beta (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid Mitochondrial folate transporter/carrier Mitochondrial folate transporter/carrier Q9H2D1 UniProtKB C11H15NO2S InChI "InChI=1S/C11H15NO2S/c1-12-6-2-4-9(8-12)14-11(13)10-5-3-7-15-10/h3,5,7,9H,2,4,6,8H2,1H3" CN1CCCC(C1)OC(=O)C2=CC=CS2 SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID2913372"> 225.3073 2 PipelinePilot 61.649 30 57.78 2.267 3 3 0 PubChem Compound 2913372 (1-methylpiperidin-3-yl) thiophene-2-carboxylate 2756-91-4 Thioproline DrugBank DB02846 C4H7NO2S "1,3-thiazolidine-4-carboxylic acid" "InChI=1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H" InChI SMILES OC(=O)C1CSCN1 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB02846"> -2.889 PipelinePilot 2 1 4 1 15 74.63 25.161 133.169 4035973 PubChem Compound C12H17N5O2S InChI "InChI=1S/C12H17N5O2S/c1-5-14-20(18,19)12-9(3)6-8(2)11(10(12)4)17-7-13-15-16-17/h6-7,14H,5H2,1-4H3" CCNS(=O)(=O)C1=C(C=C(C(=C1C)N2C=NN=N2)C)C SMILES "N-ethyl-2,4,6-trimethyl-3-(tetrazol-1-yl)benzenesulfonamide" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID4035973"> 79.719 98.15 2 295.3607 37 PipelinePilot 1 5 4 1.435 InChI "InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/f/h10H" UniProtKB P26358 Methionine metabolism http://www.genome.jp/kegg/pathway/map/map00271.html DNA (cytosine-5)-methyltransferase 1 DNA (cytosine-5)-methyltransferase 1 3778-73-2 "N,3-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01181"> 1 261.086 1 5 PipelinePilot 2 29 0.144 51.38 58.747 DB01181 DrugBank ClCCNP1(=O)OCCCN1CCCl SMILES Ifosfamide C7H15Cl2N2O2P <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB03266"> 2 PipelinePilot 4 100.1158 0 26.287 0 0.141 34.14 15 "InChI=1/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2" InChI SMILES O=CCCCC=O Not Available pentanedial DrugBank DB03266 C5H8O2 Pentanedial 60628-96-8 InChI "InChI=1/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3" SMILES CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1 C24H27N DrugBank DB04825 Prenylamine "3,3-di(phenyl)-N-(1-phenylpropan-2-yl)propan-1-amine" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB04825"> 5.711 3 8 12.03 1 107.09 1 52 PipelinePilot 329.4779 Succimer <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00566"> PipelinePilot 0.279 152.19 4 38.467 16 6 182.218 3 0 DrugBank DB00566 C4H6O4S2 InChI "InChI=1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/f/h5,7H" OC(=O)C(S)C(S)C(O)=O SMILES 298-46-4 "2,3-bis-sulfanylbutanedioic acid" "InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3" InChI SMILES CCCCC(C)CC 3-methylheptane PubChem Compound 11519 C8H18 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID11519"> 3.816 38.557 26 0 4 114.22852 0 0 PipelinePilot 0.0 C15H11ClN2O2 604-75-1 SMILES OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 DB00842 DrugBank <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00842"> 286.713 31 3 76.113 1 61.69 3 2 2.844 PipelinePilot "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one" Oxazepam "InChI=1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/f/h17H" InChI NC1=NC(N)=C2N=C(C3=CC=CC=C3)C(N)=NC2=N1 SMILES InChI "InChI=1/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)/f/h13-15H2" "6-phenylpteridine-2,4,7-triamine" C12H11N7 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00384"> 1 PipelinePilot 253.2626 3 129.62 30 1.017 72.063 3 7 396-01-0 DB00384 DrugBank Triamterene DB00234 DrugBank 98769-81-4 C19H23NO3 SMILES CCOC1=CC=CC=C1OC(C1CNCCO1)C1=CC=CC=C1 "InChI=1/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1" InChI (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00234"> 46 39.72 6 89.484 3.077 1 PipelinePilot 313.3908 3 4 Reboxetine DrugBank DB00754 CCN1C(=O)NC(C1=O)C1=CC=CC=C1 SMILES InChI "InChI=1/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/f/h12H" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00754"> 55.048 2 PipelinePilot 49.41 204.2252 2 1.113 27 2 1 86-35-1 Ethotoin C11H12N2O2 "3-ethyl-5-phenylimidazolidine-2,4-dione" SMILES CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1 Propiomazine InChI "InChI=1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3" <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00777"> 5 PipelinePilot 48 3 4.797 4 340.482 48.85 103.533 0 C20H24N2OS 362-29-8 DrugBank DB00777 1-[10-(2-dimethylaminopropyl)phenothiazin-2-yl]propan-1-one PubChem Compound 6250098 C13H13BrO4 "InChI=1S/C13H13BrO4/c14-12-7-5-9(17-12)6-8-13(16)18-11-4-2-1-3-10(11)15/h5-8,11H,1-4H2/b8-6+" InChI C1CCC(=O)C(C1)OC(=O)C=CC2=CC=C(O2)Br SMILES <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_CID6250098"> 4 69.177 313.14392 2 3.001 31 56.51 3 0 PipelinePilot (2-oxocyclohexyl) (E)-3-(5-bromofuran-2-yl)prop-2-enoate "InChI=1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3" InChI "N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine" P28221 UniProtKB 5-hydroxytryptamine 1D receptor 5-hydroxytryptamine 1D receptor 5-hydroxytryptamine 4 receptor 5-hydroxytryptamine 4 receptor UniProtKB Q13639 C15H19N5 5-hydroxytryptamine 1F receptor P30939 UniProtKB 5-hydroxytryptamine 1F receptor <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB00953"> 82.844 49.74 3 PipelinePilot 5 269.3449 39 1 3 2.067 145202-66-0 DrugBank DB00953 CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 SMILES Rizatriptan C13H15NO2 Glutethimide "InChI=1/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/f/h14H" InChI SMILES CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 "3-ethyl-3-phenylpiperidine-2,6-dione" 60719-84-8 DrugBank DB01437 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01437"> 60.653 217.2637 46.17 31 2 PipelinePilot 2.031 1 2 2 DrugBank DB01187 54063-53-5 <_Chem_PhysicalProperty rdf:ID="_Chem_PhysicalProperty_DB01187"> 12 0 100.647 51 1 2 PipelinePilot