 | | 77B | | Name: | BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE | | Formula: | C29 H35 N3 O6 | | SMILES: | O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C4OC4C(=O)NCc3ccccc3 | | InChi: | InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1 | | Synonyms: | CA077 | | Definition date: | 2006-01-05 | | Last modified: | 2024-09-27 | | Identifier: | benzyl N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate |
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 | | 77E | | Name: | (4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid | | Formula: | C13 H21 N2 O7 P | | SMILES: | OP(O)(=O)OCc1cnc(c(c1CCC(N)CCC(O)=O)O)C | | InChi: | InChI=1S/C13H21N2O7P/c1-8-13(18)11(4-2-10(14)3-5-12(16)17)9(6-15-8)7-22-23(19,20)21/h6,10,18H,2-5,7,14H2,1H3,(H,16,17)(H2,19,20,21)/t10-/m1/s1 | | Definition date: | 2016-09-08 | | Last modified: | 2024-09-27 | | Release date: | 2017-03-29 | | Identifier: | (4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid |
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 | | 780 | | Name: | 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE | | Formula: | C20 H16 N4 O | | SMILES: | [O-]c4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24) | | Synonyms: | CRA_7806 | | Definition date: | 2003-03-14 | | Last modified: | 2024-09-27 | | Identifier: | 3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}biphenyl-2-olate |
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 | | 781 | | Name: | N-(5-hydroxynaphthalen-2-yl)propanamide | | Formula: | C13 H13 N O2 | | SMILES: | O=C(Nc2cc1cccc(O)c1cc2)CC | | InChi: | InChI=1S/C13H13NO2/c1-2-13(16)14-10-6-7-11-9(8-10)4-3-5-12(11)15/h3-8,15H,2H2,1H3,(H,14,16) | | Synonyms: | N-(5-hydroxynaphthalen-2-yl)prop-2-enamide, bound form | | Definition date: | 2015-03-23 | | Last modified: | 2024-09-27 | | Release date: | 2015-08-12 | | Identifier: | N-(5-hydroxynaphthalen-2-yl)propanamide |
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 | | 783 | | Name: | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE | | Formula: | C22 H19 N3 O2 | | SMILES: | [O-]c4c(c1ccccc1)cc(OC)cc4c3cc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24) | | Synonyms: | CRA_14783 | | Definition date: | 2003-03-14 | | Last modified: | 2024-09-27 | | Identifier: | 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxybiphenyl-2-olate |
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 | | 785 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE | | Formula: | C15 H11 F3 N4 O2 | | SMILES: | FC(F)(F)Oc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3 | | InChi: | InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22) | | Synonyms: | CRA_9785 | | Definition date: | 2003-03-14 | | Last modified: | 2024-09-27 | | Identifier: | 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-(trifluoromethoxy)phenolate |
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 | | 78A | | Name: | N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE | | Formula: | C22 H29 N3 O6 | | SMILES: | O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C3OC3C(=O)NCc2ccccc2 | | InChi: | InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1 | | Synonyms: | CA078 | | Definition date: | 2006-01-05 | | Last modified: | 2024-09-27 | | Identifier: | N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline |
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 | | 79B | | Name: | 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid | | Formula: | C33 H34 N4 O2 | | SMILES: | OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 | | InChi: | InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1 | | Definition date: | 2016-09-15 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-25 | | Identifier: | 11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid |
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 | | 79L | | Name: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide | | Formula: | C31 H44 N4 O7 | | SMILES: | COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1 | | InChi: | InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+,29+/m1/s1 | | Definition date: | 2016-09-16 | | Last modified: | 2024-09-27 | | Release date: | 2016-11-09 | | Identifier: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
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 | | 79P | | Name: | (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide | | Formula: | C32 H43 N5 O6 | | SMILES: | C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)CN4CCOCC4 | | InChi: | InChI=1S/C32H43N5O6/c1-21(20-38)30(40)27(16-23-8-4-3-5-9-23)35-32(42)28(17-24-18-33-26-11-7-6-10-25(24)26)36-31(41)22(2)34-29(39)19-37-12-14-43-15-13-37/h3-11,18,21-22,27-28,30,33,38,40H,12-17,19-20H2,1-2H3,(H,34,39)(H,35,42)(H,36,41)/t21-,22-,27+,28+,30+/m1/s1 | | Definition date: | 2016-09-18 | | Last modified: | 2024-09-27 | | Release date: | 2016-11-09 | | Identifier: | (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide |
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 | | 79S | | Name: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide | | Formula: | C25 H28 N6 O2 | | SMILES: | C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5 | | InChi: | InChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1 | | Definition date: | 2016-09-19 | | Last modified: | 2024-09-27 | | Release date: | 2016-10-26 | | Identifier: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide |
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 | | 7AB | | Name: | (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde | | Formula: | C21 H28 O | | SMILES: | C1CC(C=CC/1=C(C=CC=2C(C)(CCCC=2C)C)C)=[C@H]C=O | | InChi: | InChI=1S/C21H28O/c1-16(19-10-8-18(9-11-19)13-15-22)7-12-20-17(2)6-5-14-21(20,3)4/h7-8,10,12-13,15H,5-6,9,11,14H2,1-4H3/b12-7+,18-13-,19-16- | | Definition date: | 2007-02-16 | | Last modified: | 2024-09-27 | | Identifier: | (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde |
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 | | 7AS | | Name: | 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl
}-L-leucinamide | | Formula: | C25 H29 F4 N3 O3 S | | SMILES: | c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F | | InChi: | InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1 | | Synonyms: | covalently linked Odanacatib | | Definition date: | 2016-09-26 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-25 | | Identifier: | 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide |
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 | | 7BB | | Name: | trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid | | Formula: | C15 H24 N2 O6 S | | SMILES: | O=C(OC1CCC(C(=O)O)CC1)N(C(=CS)N)CCCCC(=O)O | | InChi: | InChI=1S/C15H24N2O6S/c16-12(9-24)17(8-2-1-3-13(18)19)15(22)23-11-6-4-10(5-7-11)14(20)21/h9-11,24H,1-8,16H2,(H,18,19)(H,20,21)/b12-9+/t10-,11- | | Definition date: | 2012-01-04 | | Last modified: | 2024-09-27 | | Identifier: | trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid |
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 | | 7BY | | Name: | N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide | | Formula: | C20 H29 N5 O3 | | SMILES: | c21nc(nc(c1cc(c(c2)OC)OC)NCCCNC(=O)CC)N3CCCC3 | | InChi: | InChI=1S/C20H29N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h12-13H,4-11H2,1-3H3,(H,21,26)(H,22,23,24) | | Definition date: | 2016-09-30 | | Last modified: | 2024-09-27 | | Release date: | 2016-11-09 | | Identifier: | N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide |
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 | | 7C9 | | Name: | O-methyl-L-serine | | Formula: | C4 H9 N O3 | | SMILES: | O(CC(N)C(=O)O)C | | InChi: | InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | | Definition date: | 2016-10-03 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-11 | | Identifier: | O-methyl-L-serine |
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 | | 7CC | | Name: | N,N-diethyl-L-asparagine | | Formula: | C8 H16 N2 O3 | | SMILES: | O=C(O)C(CC(N(CC)CC)=O)N | | InChi: | InChI=1S/C8H16N2O3/c1-3-10(4-2)7(11)5-6(9)8(12)13/h6H,3-5,9H2,1-2H3,(H,12,13)/t6-/m0/s1 | | Definition date: | 2016-10-03 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-11 | | Identifier: | N,N-diethyl-L-asparagine |
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 | | 7D8 | | Name: | (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol | | Formula: | C8 H13 F O3 | | SMILES: | OC[C]12C[CH]1C[CH](F)[CH](O)[CH]2O | | InChi: | InChI=1S/C8H13FO3/c9-5-1-4-2-8(4,3-10)7(12)6(5)11/h4-7,10-12H,1-3H2/t4-,5-,6+,7+,8-/m0/s1 | | Definition date: | 2016-10-08 | | Last modified: | 2024-09-27 | | Release date: | 2016-11-09 | | Identifier: | (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol |
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 | | 7DH | | Name: | (3E)-5-hydroxy-2-oxopent-3-enoic acid | | Formula: | C5 H6 O4 | | SMILES: | C(O)C=CC(C(=O)O)=O | | InChi: | InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h1-2,6H,3H2,(H,8,9)/b2-1+ | | Definition date: | 2016-10-10 | | Last modified: | 2024-09-27 | | Release date: | 2018-02-21 | | Identifier: | (3E)-5-hydroxy-2-oxopent-3-enoic acid |
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 | | 7E4 | | Name: | 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid | | Formula: | C33 H34 N4 O2 | | SMILES: | OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 | | InChi: | InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1 | | Definition date: | 2016-10-13 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-25 | | Identifier: | 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid |
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 | | 7EP | | Name: | (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C17 H22 N2 O6 S | | SMILES: | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC | | InChi: | InChI=1S/C17H22N2O6S/c1-17(2)13(16(22)23)19-15(26-17)9(8-20)18-14(21)12-10(24-3)6-5-7-11(12)25-4/h5-9,13,15,19H,1-4H3,(H,18,21)(H,22,23)/t9-,13+,15-/m1/s1 | | Synonyms: | methicillin, bound form | | Definition date: | 2010-06-28 | | Last modified: | 2024-09-27 | | Identifier: | (2R,4S)-2-{(1R)-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | 7EZ | | Name: | (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid | | Formula: | C22 H34 O4 | | SMILES: | CC[C@H]=[C@H]CC(O)C(O)C[C@H]=CC/C=CC/C=CC/C=CCCC(=O)O | | InChi: | InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12-/t20-,21-/m1/s1 | | Definition date: | 2016-10-17 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-18 | | Identifier: | (4Z,7Z,10Z,13Z,16R,17R,19Z)-16,17-dihydroxydocosa-4,7,10,13,19-pentaenoic acid |
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 | | 7F1 | | Name: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide | | Formula: | C36 H46 N6 O6 S | | SMILES: | CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O | | InChi: | InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1 | | Definition date: | 2015-11-04 | | Last modified: | 2024-09-27 | | Release date: | 2016-03-02 | | Identifier: | (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide |
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 | | 7F2 | | Name: | (2R)-octane-1,2-diol | | Formula: | C8 H18 O2 | | SMILES: | CCCCCCC(CO)O | | InChi: | InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1 | | Definition date: | 2016-10-17 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-11 | | Identifier: | (2R)-octane-1,2-diol |
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 | | 7F6 | | Name: | (1R,2R)-1,2-diphenylethane-1,2-diol | | Formula: | C14 H14 O2 | | SMILES: | C(C(c1ccccc1)O)(O)c2ccccc2 | | InChi: | InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 | | Synonyms: | cis-stilbene epoxide, bound form | | Definition date: | 2016-10-17 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-11 | | Identifier: | (1R,2R)-1,2-diphenylethane-1,2-diol |
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