 | | 0WM | | Name: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide | | Formula: | C24 H25 Cl F N5 O3 | | SMILES: | Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C | | InChi: | InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | | Synonyms: | Afatinib | | Definition date: | 2012-07-26 | | Last modified: | 2021-03-01 | | Release date: | 2012-08-24 | | Identifier: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide |
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 | | 0XE | | Name: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid | | Formula: | C21 H18 O11 | | SMILES: | O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O | | InChi: | InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | | Synonyms: | Baicalin | | Definition date: | 2012-09-14 | | Last modified: | 2021-03-01 | | Release date: | 2012-11-23 | | Identifier: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid |
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 | | 0XR | | Name: | ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | | Formula: | C11 H12 O4 | | SMILES: | O=C(OCC)C=Cc1cc(O)c(O)cc1 | | InChi: | InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ | | Synonyms: | ethyl caffeate | | Definition date: | 2012-08-31 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-19 | | Identifier: | ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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 | | 0YR | | Name: | (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide | | Formula: | C5 H11 N O6 | | SMILES: | O=C(NO)C(O)C(O)C(O)CO | | InChi: | InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1 | | Synonyms: | D-ribonohydroxamate | | Definition date: | 2012-09-17 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-26 | | Identifier: | (2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name) |
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 | | 0YS | | Name: | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline | | Formula: | C18 H21 Cl2 N3 O9 | | SMILES: | O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2 | | InChi: | InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1 | | Synonyms: | (-)-kaitocephalin | | Definition date: | 2012-09-17 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-12 | | Identifier: | (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline |
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 | | 0Z0 | | Name: | N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide | | Formula: | C21 H19 F6 N3 O3 | | SMILES: | O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C | | InChi: | InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1 | | Synonyms: | TFAP | | Definition date: | 2008-07-30 | | Last modified: | 2021-03-01 | | Identifier: | N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
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 | | 0Z2 | | Name: | N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide | | Formula: | C18 H21 F6 N3 O3 | | SMILES: | O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C | | InChi: | InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1 | | Synonyms: | TFLA | | Definition date: | 2008-07-30 | | Last modified: | 2021-03-01 | | Identifier: | N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
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 | | KLV | | Name: | 4-methylumbelliferyl phosphate | | Formula: | C10 H9 O6 P | | SMILES: | O=P(O)(O)Oc2ccc1c(OC(=O)C=C1C)c2 | | InChi: | InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14) | | Synonyms: | 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate | | Definition date: | 2013-05-08 | | Last modified: | 2021-03-01 | | Release date: | 2013-05-22 | | Identifier: | 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate |
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 | | 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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 | | 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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 | | KMP | | Name: | 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE | | Formula: | C15 H10 O6 | | SMILES: | O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O | | InChi: | InChI=1S/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 | | Synonyms: | KAEMPHEROL | | Definition date: | 2002-07-19 | | Last modified: | 2021-03-01 | | Identifier: | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one |
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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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 | | KN9 | | Name: | N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide | | Formula: | C26 H29 Cl N2 O4 S | | SMILES: | CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)CC=Cc3ccc(cc3)Cl | | InChi: | InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+ | | Synonyms: | N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide | | Definition date: | 2018-08-21 | | Last modified: | 2021-03-01 | | Release date: | 2019-08-28 | | Identifier: | N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide |
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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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 | | 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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 | | KOV | | Name: | (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | | Formula: | C16 H16 N4 O8 S | | SMILES: | O=C(O)C=2N3C(=O)C(NC(=O)C(=NOC)/c1occc1)C3SCC=2COC(=O)N | | InChi: | InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 | | Synonyms: | Cefuroxime | | Definition date: | 2013-05-13 | | Last modified: | 2021-03-01 | | Release date: | 2013-06-05 | | Identifier: | (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
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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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 | | KPT | | Name: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium | | Formula: | C19 H14 N O4 | | SMILES: | O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6 | | InChi: | InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 | | Synonyms: | Coptisine | | Definition date: | 2012-01-17 | | Last modified: | 2021-03-01 | | Release date: | 2013-01-18 | | Identifier: | 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium |
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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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 | | 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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