 | | R6A | | Name: | RUTHENIUM WIRE, 6 CARBON LINKER | | Formula: | C46 H63 N7 O Ru | | SMILES: | O(c1cccc(N(C)C)c1)CCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 | | InChi: | InChI=1S/C26H29N3O.C10H18N2.C10H16N2.Ru/c1-29(2)22-11-7-12-23(19-22)30-18-6-4-3-5-9-20-15-17-28-26-24(20)14-13-21-10-8-16-27-25(21)26 | | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEX
YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | | Definition date: | 2006-02-22 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[6-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)hexyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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 | | 8YA | | Name: | 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one | | Formula: | C23 H23 Cl F N7 O | | SMILES: | c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45 | | InChi: | InChI=1S/C23H23ClFN7O/c1-13-2-3-17-15(11-29-30-17)19(13)20-16(24)10-14-22(21(20)25)27-12-28-23(14)32-8-6-31(7-9-32)18(33)4-5-26/h2-3,10-12H,4-9,26H2,1H3,(H,29,30) | | Synonyms: | KRAS(G12C) inhibitor, aziridine form, bound form | | Definition date: | 2017-03-20 | | Last modified: | 2020-06-17 | | Release date: | 2017-06-28 | | Identifier: | 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one |
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 | | 8YF | | Name: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole
-5-carboxylic acid | | Formula: | C12 H19 N3 O5 S | | SMILES: | C[CH](O)[CH]([CH]1CC(=C(N1)C(O)=O)SCCNC=N)C(O)=O | | InChi: | InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-7,9,15-16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,9-/m1/s1 | | Synonyms: | Imipenem, hydrolyzed form | | Definition date: | 2017-11-08 | | Last modified: | 2020-06-17 | | Release date: | 2018-02-21 | | Identifier: | (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
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 | | 8YL | | Name: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan
yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid | | Formula: | C17 H27 N3 O6 S | | SMILES: | C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O)C(O)=O | | InChi: | InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-/m1/s1 | | Synonyms: | Meropenem, hydrolyzed form | | Definition date: | 2017-11-08 | | Last modified: | 2020-06-17 | | Release date: | 2017-12-13 | | Identifier: | (2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
|
 | | 8Z0 | | Name: | (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3
-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | | Formula: | C41 H48 N4 O8 S | | SMILES: | COc1cccc2cc(oc12)C(=O)N[CH]([CH]3CCOC3)C(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)NCc6c(C)cccc6C | | InChi: | InChI=1S/C41H48N4O8S/c1-24-11-9-12-25(2)29(24)21-42-39(49)36-41(3,4)54-23-45(36)40(50)34(46)30(19-26-13-7-6-8-14-26)43-38(48)33(28-17-18-52-22-28)44-37(47)32-20-27-15-10-16-31(51-5)35(27)53-32/h6-16,20,28,30,33-34,36,46H,17-19,21-23H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t28-,30-,33-,34-,36+/m0/s1 | | Synonyms: | KNI-1657 | | Definition date: | 2017-11-09 | | Last modified: | 2020-06-17 | | Release date: | 2018-07-11 | | Identifier: | (4~{R})-~{N}-[(2,6-dimethylphenyl)methyl]-3-[(2~{S},3~{S})-3-[[(2~{S})-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3~{R})-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
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 | | R7G | | Name: | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6
-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid | | Formula: | C27 H28 N8 O12 S | | SMILES: | O=C1N(C(c2c1cc(c(c2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O)NC(=O)C(=N/OC(C)(C)C(O)=O)c4csc(n4)N | | InChi: | InChI=1S/C27H28N8O12S/c1-27(2,25(45)46)47-33-19(15-10-48-26(28)31-15)21(40)30-11(9-36)7-34-8-14(18(32-34)24(43)44)20(39)29-3-4-35-22(41)12-5-16(37)17(38)6-13(12)23(35)42/h5-6,9-11,32,37-38H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,39)(H,30,40)(H,43,44)(H,45,46)/b33-19-/t11-/m0/s1 | | Synonyms: | YU253434 | | Definition date: | 2020-02-05 | | Last modified: | 2020-06-17 | | Release date: | 2020-05-13 | | Identifier: | 1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid |
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 | | R7U | | Name: | RUTHENIUM WIRE, 7 CARBON LINKER | | Formula: | C47 H65 N7 O Ru | | SMILES: | O(c1cccc(N(C)C)c1)CCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 | | InChi: | InChI=1S/C27H31N3O.C10H18N2.C10H16N2.Ru/c1-30(2)23-12-8-13-24(20-23)31-19-7-5-3-4-6-10-21-16-18-29-27-25(21)15-14-22-11-9-17-28-26(22)27 | | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)HEP
TYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | | Definition date: | 2006-02-24 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[7-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)heptyl]oxy}-N,N-dimethylanilinato(2-)][(6R)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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 | | 901 | | Name: | 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM
INO]-BENZOIC ACID | | Formula: | C32 H40 N4 O10 S | | SMILES: | O=C(N(c1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC(=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O | | InChi: | InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1 | | Synonyms: | COMPOUND 19 | | Definition date: | 2003-02-26 | | Last modified: | 2020-06-17 | | Identifier: | 2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid |
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 | | 90L | | Name: | (1R,2R,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]e
thenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol | | Formula: | C29 H48 O4 | | SMILES: | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C=CC3=C[CH](O)[CH](CCCO)[CH](O)C3 | | InChi: | InChI=1S/C29H48O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h9,11-12,18,20,23-27,30-33H,5-8,10,13-17,19H2,1-4H3/b12-11+/t20-,23+,24-,25-,26-,27-,29-/m1/s1 | | Synonyms: | (1R,2R,3R)-5-[(E)-2-{(1R,3aS,7aR)-1-[(R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl
}vinyl]-2-(3-hydroxypropyl)cyclohex-4-ene-1,3-diol | | Definition date: | 2017-11-22 | | Last modified: | 2020-06-17 | | Release date: | 2018-04-11 | | Identifier: | (1~{R},2~{R},3~{R})-5-[(~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3~{a},6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol |
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 | | 90R | | Name: | 5-hydroxy-2-methylnaphthalene-1,4-dione | | Formula: | C11 H8 O3 | | SMILES: | O=C2c1c(cccc1O)C(C(C)=C2)=O | | InChi: | InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 | | Synonyms: | plumbagin | | Definition date: | 2017-11-22 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-21 | | Identifier: | 5-hydroxy-2-methylnaphthalene-1,4-dione |
|
 | | 914 | | Name: | [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic
acid | | Formula: | C10 H13 F N5 O11 P3 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C3F | | InChi: | InChI=1S/C10H13FN5O11P3/c11-5-1-6(24-4-28(17,18)26-30(22,23)27-29(19,20)21)25-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,10+/m0/s1 | | Synonyms: | [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-yloxymethyl)phosphonate-diphosphate] | | Definition date: | 2009-11-24 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphinic acid |
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 | | R99 | | Name: | N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE | | Formula: | C19 H28 N2 O5 | | SMILES: | O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1 | | InChi: | InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1 | | Synonyms: | WRR-99 | | Definition date: | 2000-05-03 | | Last modified: | 2020-06-17 | | Identifier: | (3S)-3-hydroxy-4-({(2R)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid |
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 | | 919 | | Name: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide | | Formula: | C30 H28 F N7 O3 | | SMILES: | O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(nn4c3ccc2ncccc2c3)C(C)(C)C)c5 | | InChi: | InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40) | | Synonyms: | DCC-2036 | | Definition date: | 2011-02-18 | | Last modified: | 2020-06-17 | | Identifier: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide |
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 | | R9A | | Name: | RUTHENIUM WIRE, 9 CARBON LINKER | | Formula: | C49 H69 N7 O Ru | | SMILES: | O(c1cccc(N(C)C)c1)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 | | InChi: | InChI=1S/C29H35N3O.C10H18N2.C10H16N2.Ru/c1-32(2)25-14-10-15-26(22-25)33-21-9-7-5-3-4-6-8-12-23-18-20-31-29-27(23)17-16-24-13-11-19-30-28(24)29 | | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NON
YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | | Definition date: | 2006-02-27 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[9-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)nonyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
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 | | 91B | | Name: | 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE | | Formula: | C12 H19 N3 | | SMILES: | c2c(N1CCN(C)CC1)cc(cc2)CN | | InChi: | InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3 | | Synonyms: | FRAGMENT CC35913 | | Definition date: | 2011-12-08 | | Last modified: | 2020-06-17 | | Identifier: | 1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine |
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 | | RA4 | | Name: | N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE | | Formula: | C23 H35 N7 O5 | | SMILES: | O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2 | | InChi: | InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1 | | Synonyms: | 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE | | Definition date: | 2005-02-03 | | Last modified: | 2020-06-17 | | Identifier: | N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide |
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 | | RA8 | | Name: | N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE | | Formula: | C23 H38 N6 O4 S | | SMILES: | O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NS(=O)(=O)Cc1ccccc1)CC(C)C)CCC2 | | InChi: | InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1 | | Synonyms: | 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE | | Definition date: | 2005-02-03 | | Last modified: | 2020-06-17 | | Identifier: | N-(benzylsulfonyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide |
|
 | | 925 | | Name: | 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide | | Formula: | C28 H32 N6 O3 | | SMILES: | CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3cc4nccc(Nc5cccc(O)c5)n4n3 | | InChi: | InChI=1S/C28H32N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35,37H,16-17H2,1-4H3,(H,31,36) | | Synonyms: | N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3-hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benzamide | | Definition date: | 2010-01-20 | | Last modified: | 2020-06-17 | | Identifier: | 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide |
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 | | 92L | | Name: | 2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione | | Formula: | C14 H13 N O7 S | | SMILES: | C[S](=O)(=O)c1ccc([C](O)=[C]2C(=O)C[CH2]CC2=O)c(c1)[N+]([O-])=O | | InChi: | InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,18H,2-4H2,1H3 | | Synonyms: | Mesotrione | | Definition date: | 2017-12-07 | | Last modified: | 2020-06-17 | | Release date: | 2019-01-16 | | Identifier: | 2-[(4-methylsulfonyl-2-nitro-phenyl)-oxidanyl-methylidene]cyclohexane-1,3-dione |
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 | | 92M | | Name: | 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin
-6(7H)-one | | Formula: | C25 H34 N6 O3 | | SMILES: | O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C | | InChi: | InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28) | | Synonyms: | 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4
]diazepin-6-one | | Definition date: | 2009-05-05 | | Last modified: | 2020-06-17 | | Identifier: | 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one |
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 | | RAR | | Name: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine | | Formula: | C27 H30 N6 O3 | | SMILES: | O=C(N2N=Cc1c(cccc1)C2CCC)C=Cc3cc(cc(OC)c3OC)Cc4cnc(nc4N)N | | InChi: | InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 | | Synonyms: | (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2008-12-19 | | Last modified: | 2020-06-17 | | Identifier: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine |
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 | | RAV | | Name: | 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione | | Formula: | C11 H18 N2 O3 | | SMILES: | O=C1NC(=O)NC(=O)C1(C(C)CCC)CC | | InChi: | InChI=1S/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)/t7-/m0/s1 | | Synonyms: | Pentobarbital | | Definition date: | 2011-04-04 | | Last modified: | 2020-06-17 | | Identifier: | 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione |
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 | | RAZ | | Name: | (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM | | Formula: | C14 H26 N | | SMILES: | C1=C(C)CCC([NH+](C)CCC=C(/C)C)C1 | | InChi: | InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m1/s1 | | Synonyms: | (4R)-7-AZABISABOLENE | | Definition date: | 2005-03-04 | | Last modified: | 2020-06-17 | | Identifier: | (1S)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium |
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 | | RB3 | | Name: | (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE | | Formula: | C13 H22 O7 | | SMILES: | O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C | | InChi: | InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1 | | Synonyms: | METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE | | Definition date: | 2005-12-27 | | Last modified: | 2020-06-17 | | Identifier: | (1R)-3-{[(1R)-3-methoxy-1-methyl-3-oxopropyl]oxy}-1-methyl-3-oxopropyl (3R)-3-hydroxybutanoate |
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 | | RB6 | | Name: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr
rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | Formula: | C20 H24 N8 O6 S2 | | SMILES: | O=C(O)C=1NC(SCC=1CC2=CCN(C2=O)C3CCNC3)C(C=O)NC(=O)C(=NO)/c4nc(sn4)N | | InChi: | InChI=1S/C20H24N8O6S2/c21-20-25-15(27-36-20)14(26-34)16(30)23-12(7-29)17-24-13(19(32)33)10(8-35-17)5-9-2-4-28(18(9)31)11-1-3-22-6-11/h2,7,11-12,17,22,24,34H,1,3-6,8H2,(H,23,30)(H,32,33)(H2,21,25,27)/b26-14-/t11-,12-,17-/m1/s1 | | Synonyms: | BAL 9141, bound form | | Definition date: | 2012-04-20 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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