 | | 7JD | | Name: | 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one | | Formula: | C14 H9 F N2 O2 | | SMILES: | Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3 | | InChi: | InChI=1S/C14H9FN2O2/c15-10-3-1-8(2-4-10)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h1-7,18H,(H,16,17,19) | | Synonyms: | 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | Definition date: | 2016-11-02 | | Last modified: | 2021-03-01 | | Release date: | 2017-11-22 | | Identifier: | 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one |
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 | | 7JM | | Name: | 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one | | Formula: | C14 H11 N3 O2 | | SMILES: | Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2 | | InChi: | InChI=1S/C14H11N3O2/c1-8-10(3-2-4-15-8)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h2-7,18H,1H3,(H,16,17,19) | | Synonyms: | 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one | | Definition date: | 2016-11-02 | | Last modified: | 2021-03-01 | | Release date: | 2017-11-22 | | Identifier: | 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one |
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 | | 7JU | | Name: | 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one | | Formula: | C14 H8 F2 N2 O2 | | SMILES: | Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3 | | InChi: | InChI=1S/C14H8F2N2O2/c15-8-3-1-7(2-4-8)9-5-10-12(13(19)11(9)16)17-6-18-14(10)20/h1-6,19H,(H,17,18,20) | | Synonyms: | 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one | | Definition date: | 2016-11-02 | | Last modified: | 2021-03-01 | | Release date: | 2017-11-22 | | Identifier: | 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one |
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 | | 7JV | | Name: | 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one | | Formula: | C16 H14 N2 O3 | | SMILES: | COCc1ccccc1c2cc(O)c3NC=NC(=O)c3c2 | | InChi: | InChI=1S/C16H14N2O3/c1-21-8-10-4-2-3-5-12(10)11-6-13-15(14(19)7-11)17-9-18-16(13)20/h2-7,9,19H,8H2,1H3,(H,17,18,20) | | Synonyms: | 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one | | Definition date: | 2016-11-02 | | Last modified: | 2021-03-01 | | Release date: | 2017-11-22 | | Identifier: | 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one |
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 | | 617 | | Name: | 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID | | Formula: | C15 H12 Cl N O4 | | SMILES: | Clc2ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2 | | InChi: | InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20) | | Synonyms: | 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID | | Definition date: | 2007-06-26 | | Last modified: | 2021-03-01 | | Identifier: | 2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid |
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 | | 61T | | Name: | [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate | | Formula: | C19 H20 F3 N5 O5 S2 | | SMILES: | N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O | | InChi: | InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 | | Synonyms: | MLN7243 | | Definition date: | 2016-01-14 | | Last modified: | 2021-03-01 | | Release date: | 2017-06-14 | | Identifier: | [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate |
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 | | 629 | | Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID | | Formula: | C17 H25 N3 O9 | | SMILES: | O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO | | InChi: | InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1 | | Synonyms: | SB-239629 | | Definition date: | 2001-07-05 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid |
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 | | 64U | | Name: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide | | Formula: | C21 H30 Cl N3 O2 | | SMILES: | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3 | | InChi: | InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1 | | Synonyms: | (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide | | Definition date: | 2008-07-23 | | Last modified: | 2021-03-01 | | Identifier: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
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 | | 65D | | Name: | octyl 3,4,5-trihydroxybenzoate | | Formula: | C15 H22 O5 | | SMILES: | Oc1c(O)cc(C(OCCCCCCCC)=O)cc1O | | InChi: | InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3 | | Synonyms: | Octyl gallate | | Definition date: | 2016-01-27 | | Last modified: | 2021-03-01 | | Release date: | 2017-01-25 | | Identifier: | octyl 3,4,5-trihydroxybenzoate |
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 | | 660 | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid | | Formula: | C16 H26 N2 O16 P2 | | SMILES: | OC[CH]1O[CH](C[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C16H26N2O16P2/c19-3-6-10(21)13(24)12(23)8(32-6)5-35(27,28)34-36(29,30)31-4-7-11(22)14(25)15(33-7)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11-,12+,13+,14-,15-/m1/s1 | | Synonyms: | UDP-glucose phosphonate | | Definition date: | 2016-02-02 | | Last modified: | 2021-03-01 | | Release date: | 2016-03-09 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid |
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 | | 66P | | Name: | 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one | | Formula: | C18 H21 N5 O | | SMILES: | C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N | | InChi: | InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | | Synonyms: | 4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one | | Definition date: | 2016-02-04 | | Last modified: | 2021-03-01 | | Release date: | 2016-03-16 | | Identifier: | 4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one |
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 | | 675 | | Name: | 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE | | Formula: | C18 H15 N3 O | | SMILES: | O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc3 | | InChi: | InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22) | | Synonyms: | 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE | | Definition date: | 2003-04-09 | | Last modified: | 2021-03-01 | | Identifier: | 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide |
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 | | 679 | | Name: | 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID | | Formula: | C17 H10 Cl2 N2 O4 | | SMILES: | O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3 | | InChi: | InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23) | | Synonyms: | I-5 | | Definition date: | 2003-08-06 | | Last modified: | 2021-03-01 | | Identifier: | 2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid |
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 | | 687 | | Name: | N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE | | Formula: | C31 H34 N3 O8 P | | SMILES: | O=Cc1cc(ccc1OP(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 | | InChi: | InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1 | | Synonyms: | RU84687 | | Definition date: | 2003-06-20 | | Last modified: | 2021-03-01 | | Identifier: | Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphono-L-tyrosinamide |
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 | | 688 | | Name: | 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID | | Formula: | C22 H17 N5 O5 | | SMILES: | O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)Oc3cccc(c3)c4nccn4 | | InChi: | InChI=1S/C22H17N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-11,28H,(H3,23,24)(H,25,26)(H,29,30) | | Synonyms: | ZK-806688 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid |
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 | | 696 | | Name: | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE | | Formula: | C21 H17 N3 O | | SMILES: | [O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23) | | Synonyms: | CRA_8696 | | Definition date: | 2003-03-14 | | Last modified: | 2021-03-01 | | Identifier: | 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate |
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 | | 69O | | Name: | 2-oxopentanoic acid | | Formula: | C5 H8 O3 | | SMILES: | CCCC(C(O)=O)=O | | InChi: | InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) | | Synonyms: | 2-Ketopentanoic acid | | Definition date: | 2016-02-22 | | Last modified: | 2021-03-01 | | Release date: | 2016-03-09 | | Identifier: | 2-oxopentanoic acid |
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 | | 6AC | | Name: | prop-2-enenitrile | | Formula: | C3 H3 N | | SMILES: | N#CC=C | | InChi: | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 | | Synonyms: | Acrylonitrile | | Definition date: | 2013-07-16 | | Last modified: | 2021-03-01 | | Release date: | 2013-07-24 | | Identifier: | prop-2-enenitrile |
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 | | 6AD | | Name: | 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) | | Formula: | C11 H17 N5 O10 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O | | InChi: | InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | 2-methylthio-adenosine-5'-diphosphate | | Definition date: | 2014-03-31 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-30 | | Identifier: | 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) |
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 | | 6AM | | Name: | 4,6-diamino-1,3,5-triazin-2-ol | | Formula: | C3 H5 N5 O | | SMILES: | Oc1nc(nc(n1)N)N | | InChi: | InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9) | | Synonyms: | Ammeline | | Definition date: | 2013-07-22 | | Last modified: | 2021-03-01 | | Release date: | 2014-01-22 | | Identifier: | 4,6-diamino-1,3,5-triazin-2-ol |
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 | | 6AT | | Name: | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) | | Formula: | C11 H18 N5 O13 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O | | InChi: | InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | 2-methylthio-adenosine-5'-triphosphate | | Definition date: | 2014-04-01 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-30 | | Identifier: | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) |
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 | | 6CG | | Name: | 5'-S-phosphono-5'-thioguanosine | | Formula: | C10 H14 N5 O7 P S | | SMILES: | C=2(Nc1n(cnc1C(N=2)=O)C3C(C(C(CSP(O)(O)=O)O3)O)O)N | | InChi: | InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-24-23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | | Synonyms: | TrpGMPS hydrolysis product | | Definition date: | 2016-03-10 | | Last modified: | 2021-03-01 | | Release date: | 2017-03-15 | | Identifier: | 5'-S-phosphono-5'-thioguanosine |
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 | | 6EU | | Name: | resiniferatoxin | | Formula: | C37 H40 O9 | | SMILES: | COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O | | InChi: | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 | | Synonyms: | RTX | | Definition date: | 2016-03-23 | | Last modified: | 2021-03-01 | | Release date: | 2016-05-25 | | Identifier: | [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate |
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 | | 9PC | | Name: | 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide | | Formula: | C14 H8 Cl F2 N3 O2 S | | SMILES: | Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N | | InChi: | InChI=1S/C14H8ClF2N3O2S/c15-6-3-8-14(19-4-6)23-10(20-8)5-22-9-2-1-7(16)11(12(9)17)13(18)21/h1-4H,5H2,(H2,18,21) | | Synonyms: | PC190723 | | Definition date: | 2012-01-27 | | Last modified: | 2021-03-01 | | Identifier: | 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide |
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 | | 9PD | | Name: | Dodecyldimethylphosphine oxide | | Formula: | C14 H31 O P | | SMILES: | CCCCCCCCCCCCP(=O)(C)C | | InChi: | InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3 | | Synonyms: | APO-12 | | Definition date: | 2020-04-16 | | Last modified: | 2021-03-01 | | Release date: | 2020-10-28 | | Identifier: | dodecyl(dimethyl)oxo-lambda~5~-phosphane |
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