 | | 0ZI | | Name: | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium | | Formula: | C25 H39 N6 O3 S | | SMILES: | O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])N | | InChi: | InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1 | | Synonyms: | DAPA | | Definition date: | 2008-08-05 | | Last modified: | 2021-03-01 | | Identifier: | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium |
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 | | AY6 | | Name: | 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide | | Formula: | C22 H21 Cl3 N4 O | | SMILES: | n2(c(c(C)c(C(=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc(cc4)Cl | | InChi: | InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | | Synonyms: | Rimonabant | | Definition date: | 2018-12-05 | | Last modified: | 2021-03-01 | | Release date: | 2018-12-26 | | Identifier: | 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide |
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 | | AYB | | Name: | 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine | | Formula: | C20 H32 N7 O10 P | | SMILES: | O=C(OCCC)NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C20H32N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h9-12,14-15,18,28-29H,2-8,21H2,1H3,(H,23,31)(H,32,33)(H2,22,24,25)/t11-,12+,14+,15+,18+/m0/s1 | | Synonyms: | NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE | | Definition date: | 2008-02-20 | | Last modified: | 2021-03-01 | | Identifier: | 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine |
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 | | 104 | | Name: | N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE | | Formula: | C6 H18 N4 | | SMILES: | NCCNCCNCCN | | InChi: | InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2 | | Synonyms: | TRIENTINE | | Definition date: | 1999-12-09 | | Last modified: | 2021-03-01 | | Identifier: | N,N'-bis(2-aminoethyl)ethane-1,2-diamine |
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 | | 10B | | Name: | N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid | | Formula: | C17 H20 N2 O5 S | | SMILES: | O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2 | | InChi: | InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20) | | Synonyms: | N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide | | Definition date: | 2012-09-18 | | Last modified: | 2021-03-01 | | Release date: | 2013-04-24 | | Identifier: | N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide |
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 | | AZ9 | | Name: | 6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione | | Formula: | C6 H5 N5 O2 | | SMILES: | c21nncnc1C(N(C)C(N2)=O)=O | | InChi: | InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13) | | Synonyms: | 1-demethyltoxoflavin | | Definition date: | 2016-04-18 | | Last modified: | 2021-03-01 | | Release date: | 2016-05-04 | | Identifier: | 6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione |
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 | | 10T | | Name: | 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid | | Formula: | C19 H24 N2 O2 | | SMILES: | O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C | | InChi: | InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23) | | Synonyms: | TAK-986 | | Definition date: | 2010-08-06 | | Last modified: | 2021-03-01 | | Identifier: | 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid |
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 | | 10U | | Name: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide | | Formula: | C20 H29 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3 | | InChi: | InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1 | | Synonyms: | (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide | | Definition date: | 2007-12-04 | | Last modified: | 2021-03-01 | | Identifier: | N-cyclopentylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | AZG | | Name: | 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL | | Formula: | C4 H4 N6 O | | SMILES: | n1c(O)c2c(nc1N)nnn2 | | InChi: | InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) | | Synonyms: | 8-AZAGUANINE | | Definition date: | 2003-11-10 | | Last modified: | 2021-03-01 | | Identifier: | 5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol |
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 | | AZO | | Name: | METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE | | Formula: | C22 H17 N3 O5 | | SMILES: | O=C(OC)C(=COC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2 | | InChi: | InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ | | Synonyms: | AZOXYSTROBIN | | Definition date: | 2004-03-28 | | Last modified: | 2021-03-01 | | Identifier: | methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate |
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 | | 11C | | Name: | (2R)-2-aminohexanedioic acid | | Formula: | C6 H11 N O4 | | SMILES: | O=C(O)C(N)CCCC(=O)O | | InChi: | InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1 | | Synonyms: | D-2-aminoadipate | | Definition date: | 2010-12-09 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-2-aminohexanedioic acid |
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 | | 11X | | Name: | N-(pyridin-3-ylmethyl)aniline | | Formula: | C12 H12 N2 | | SMILES: | n1cccc(c1)CNc2ccccc2 | | InChi: | InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2 | | Synonyms: | PHENYL-PYRIDIN-3-YLMETHYL-AMINE | | Definition date: | 2008-09-18 | | Last modified: | 2021-03-01 | | Identifier: | N-(pyridin-3-ylmethyl)aniline |
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 | | B11 | | Name: | N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE | | Formula: | C24 H26 F N3 O4 S | | SMILES: | O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4 | | InChi: | InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2 | | Synonyms: | 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE | | Definition date: | 2005-06-27 | | Last modified: | 2021-03-01 | | Identifier: | N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide |
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 | | 12P | | Name: | DODECAETHYLENE GLYCOL | | Formula: | C24 H50 O13 | | SMILES: | O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO | | InChi: | InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2 | | Synonyms: | POLYETHYLENE GLYCOL PEG400 | | Definition date: | 2004-06-15 | | Last modified: | 2021-03-01 | | Identifier: | 3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol |
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 | | 12U | | Name: | N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C22 H33 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3 | | InChi: | InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1 | | Synonyms: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide | | Definition date: | 2008-01-15 | | Last modified: | 2021-03-01 | | Identifier: | N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 12V | | Name: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C17 H27 N3 O16 P2 S | | SMILES: | O=P(OC1SC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O | | InChi: | InChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)12(25)8(4-21)39-16(10)35-38(31,32)36-37(29,30)33-5-7-11(24)14(27)15(34-7)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1 | | Synonyms: | URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE | | Definition date: | 2012-06-19 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-19 | | Identifier: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | B1K | | Name: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol | | Formula: | C15 H19 N3 O6 | | SMILES: | COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O | | InChi: | InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1 | | Synonyms: | JLH270 | | Definition date: | 2017-09-05 | | Last modified: | 2021-03-01 | | Release date: | 2018-02-28 | | Identifier: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol |
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 | | B1R | | Name: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium | | Formula: | C20 H16 N2 O2 Ru S | | SMILES: | O=C1NC2C(SCC2N1)CCCCC(=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=C4C9C8=C57 | | InChi: | InChI=1S/C15H15N2O2S.C5H.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14 | | Synonyms: | biotinylruthenocene | | Definition date: | 2012-12-06 | | Last modified: | 2021-03-01 | | Release date: | 2013-08-14 | | Identifier: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium |
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 | | 13U | | Name: | N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C23 H35 N5 O2 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCCC2)CCC3 | | InChi: | InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1 | | Synonyms: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide | | Definition date: | 2008-02-06 | | Last modified: | 2021-03-01 | | Identifier: | N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
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 | | 140 | | Name: | N-PALMITOYLGLYCINE | | Formula: | C18 H35 N O3 | | SMILES: | O=C(NCC(=O)O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22) | | Synonyms: | N-HEXADECANOYLGLYCINE | | Definition date: | 2001-08-09 | | Last modified: | 2021-03-01 | | Identifier: | N-hexadecanoylglycine |
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 | | 146 | | Name: | [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE] | | Formula: | C49 H44 N8 O5 | | SMILES: | O=C(Nc1nc2ccccc2n1)c3cc(ccc3)CN5C(=O)N(C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Cc7cccc(c7)C(=O)Nc9nc8ccccc8n9 | | InChi: | InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1 | | Synonyms: | SD146 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1H-benzimidazol-2-ylbenzamide) |
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 | | B31 | | Name: | (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide | | Formula: | C21 H41 N5 O12 | | SMILES: | O=C(NC3C(O)C(OC1OC(C(O)C1O)CO)C(OC2OC(CN)C(O)C(O)C2N)C(N)C3)C(O)CCN | | InChi: | InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 | | Synonyms: | Butirosin A | | Definition date: | 2009-05-10 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide |
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 | | B32 | | Name: | 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine | | Formula: | C22 H38 N6 O3 S | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N | | InChi: | InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1 | | Synonyms: | S-adenosyl-N-decyl-aminoethyl (SADAE) | | Definition date: | 2009-05-04 | | Last modified: | 2021-03-01 | | Identifier: | 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine |
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 | | 152 | | Name: | CARNITINE | | Formula: | C7 H16 N O3 | | SMILES: | O=C(O)CC(O)C[N+](C)(C)C | | InChi: | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 | | Synonyms: | (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM | | Definition date: | 2002-12-19 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium |
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 | | B40 | | Name: | (2S)-N-methyl-1-phenylpropan-2-amine | | Formula: | C10 H15 N | | SMILES: | N(C(Cc1ccccc1)C)C | | InChi: | InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 | | Synonyms: | Methamphetamine | | Definition date: | 2009-03-19 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-N-methyl-1-phenylpropan-2-amine |
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