 | | MZJ | | Name: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one | | Formula: | C25 H27 N5 O2 | | SMILES: | n1c(c(c(nc1)N)c2ccc(cc2)Oc3ccccc3)NCC4CCN(C(=O)[C@H]=C)CC4 | | InChi: | InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29) | | Synonyms: | Evobrutinib | | Definition date: | 2019-04-24 | | Last modified: | 2020-06-17 | | Release date: | 2019-08-14 | | Identifier: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one |
|
 | | 3XU | | Name: | (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-
23-en-1-aminium 4-oxide | | Formula: | C47 H94 N2 O6 P | | SMILES: | O=P(OCC(NC(=O)CCCCCCCCCCCCCC=C/CCCCCCCC)C(O)C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O | | InChi: | InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1 | | Synonyms: | N_nervonoyl_D_erythro_sphingosylphosphorylcholine | | Definition date: | 2014-12-08 | | Last modified: | 2020-06-17 | | Release date: | 2015-02-04 | | Identifier: | (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide |
|
 | | 418 | | Name: | 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ
OIC ACID METHYL ESTER | | Formula: | C34 H35 N3 O12 | | SMILES: | O=C(O)c1ccccc1N(C(=O)C(=O)O)c2ccc(cc2)CC(NC(=O)OC/C=C)C(=O)NCCCCOc3cccc(O)c3C(=O)OC | | InChi: | InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1 | | Synonyms: | COMPOUND 6 | | Definition date: | 2003-06-05 | | Last modified: | 2020-06-17 | | Identifier: | 2-[(carboxycarbonyl){4-[(2S)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxo-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propyl]phenyl}amino]benzoic acid |
|
 | | 45D | | Name: | beta,beta-carotene-4,4'-dione | | Formula: | C40 H52 O2 | | SMILES: | O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C | | InChi: | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | | Synonyms: | Isomer of Canthaxanthin | | Definition date: | 2015-02-09 | | Last modified: | 2020-06-17 | | Release date: | 2015-07-15 | | Identifier: | beta,beta-carotene-4,4'-dione |
|
 | | 49M | | Name: | (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol | | Formula: | C54 H105 N O8 | | SMILES: | O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1 | | Synonyms: | GCK127 | | Definition date: | 2015-02-17 | | Last modified: | 2020-06-17 | | Release date: | 2015-05-27 | | Identifier: | (1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol |
|
 | | 0WU | | Name: | (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one | | Formula: | C10 H14 O | | SMILES: | O=C1C(=CCC(C(=C)C)C1)C | | InChi: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 | | Synonyms: | S-carvone | | Definition date: | 2012-08-03 | | Last modified: | 2020-06-17 | | Release date: | 2012-08-24 | | Identifier: | (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one |
|
 | | 11W | | Name: | (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid | | Formula: | C20 H21 N3 O4 | | SMILES: | O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2 | | InChi: | InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1 | | Synonyms: | trans-GluAzo | | Definition date: | 2012-10-01 | | Last modified: | 2020-06-17 | | Release date: | 2013-09-25 | | Identifier: | (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid |
|
 | | NOV | | Name: | NOVOBIOCIN | | Formula: | C31 H36 N2 O11 | | SMILES: | O=C(c1ccc(O)c(c1)CC=C(/C)C)NC3=C(O)c4ccc(OC2OC(C(OC)C(OC(=O)N)C2O)(C)C)c(c4OC3=O)C | | InChi: | InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 | | Synonyms: | 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido]-8-methylcoumarin-7-yl
3-O-carbamoyl-5,5-di-C-methyl-alpha-l-lyxofuranoside | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide |
|
 | | 15M | | Name: | (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE | | Formula: | C25 H37 N O4 | | SMILES: | O=C(NCC)CCC/C=CCC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2O | | InChi: | InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1 | | Synonyms: | BIMATOPROST | | Definition date: | 2005-12-07 | | Last modified: | 2020-06-17 | | Identifier: | (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide |
|
 | | 544 | | Name: | 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID | | Formula: | C31 H30 N2 O5 | | SMILES: | O=C(O)C(N/C(=CC(=O)c1ccccc1)C)Cc4ccc(OCCc2nc(oc2C)c3ccccc3)cc4 | | InChi: | InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1 | | Synonyms: | GW409544 | | Definition date: | 2001-10-25 | | Last modified: | 2020-06-17 | | Identifier: | N-[(1Z)-1-methyl-3-oxo-3-phenylprop-1-en-1-yl]-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine |
|
 | | 588 | | Name: | 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID | | Formula: | C27 H32 N4 O9 S | | SMILES: | O=C(N(c1ccc(cc1C=CC(=O)N)CC(C(=O)NCCCCC)NS(=O)(=O)C)c2ccccc2C(=O)O)C(=O)O | | InChi: | InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1 | | Synonyms: | COMPOUND 17 | | Definition date: | 2003-03-17 | | Last modified: | 2020-06-17 | | Identifier: | 2-[{2-[(1E)-3-amino-3-oxoprop-1-en-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid |
|
 | | 9XY | | Name: | Endoxifen | | Formula: | C25 H27 N O2 | | SMILES: | CNCCOc1ccc(cc1)C(=C(CC)c2ccccc2)c3ccc(cc3)O | | InChi: | InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- | | Synonyms: | 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol | | Definition date: | 2017-06-26 | | Last modified: | 2020-06-17 | | Release date: | 2017-10-11 | | Identifier: | 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol |
|
 | | 9Z7 | | Name: | (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1
',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione | | Formula: | C24 H25 N5 O4 | | SMILES: | c15ccccc1C4(C3(NC(C(=C/c2cncn2)N3C(C(=C4)OC)=O)=O)N5OC)C(C)([C@H]=C)C | | InChi: | InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1 | | Synonyms: | oxaline | | Definition date: | 2017-06-27 | | Last modified: | 2020-06-17 | | Release date: | 2018-07-04 | | Identifier: | (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione |
|
 | | A2Q | | Name: | cyclohex-2-en-1-one | | Formula: | C6 H8 O | | SMILES: | O=C1C=CCCC1 | | InChi: | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 | | Synonyms: | cyclohex-2-enone | | Definition date: | 2013-02-21 | | Last modified: | 2020-06-17 | | Release date: | 2014-05-14 | | Identifier: | cyclohex-2-en-1-one |
|
 | | OLV | | Name: | cyclohexyl
[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,
16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-
yl]carbamate | | Formula: | C39 H52 N6 O9 S | | SMILES: | C5(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC7(C(NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6CCCCC6)C7)=O | | InChi: | InChI=1S/C39H52N6O9S/c1-24-34(41-31-20-27(52-3)16-17-29(31)40-24)53-28-21-32-33(46)43-39(36(48)44-55(50,51)38(2)18-19-38)22-25(39)12-8-5-4-6-11-15-30(35(47)45(32)23-28)42-37(49)54-26-13-9-7-10-14-26/h8,12,16-17,20,25-26,28,30,32H,4-7,9-11,13-15,18-19,21-23H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b12-8-/t25-,28-,30+,32+,39-/m1/s1 | | Synonyms: | P4-6 (NR03-67) | | Definition date: | 2019-06-28 | | Last modified: | 2020-06-17 | | Release date: | 2020-03-04 | | Identifier: | cyclohexyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
|
 | | A8W | | Name: | Pregnenolone sulfate | | Formula: | C21 H32 O5 S | | SMILES: | CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O | | InChi: | InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1 | | Synonyms: | pregn-5-en-3beta-ol-20-one-3beta-sulfate | | Definition date: | 2017-08-17 | | Last modified: | 2020-06-17 | | Release date: | 2017-10-11 | | Identifier: | [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
|
 | | ONK | | Name: | N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide | | Formula: | C27 H50 N4 O5 | | SMILES: | O=C(NC(CC(C)C)C(O)C(=C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C | | InChi: | InChI=1S/C27H50N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-18,20-21,24-25,34H,6,10-16H2,1-5,7-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1 | | Synonyms: | vinylketone carmaphycin analogue VNK1, single bound form | | Definition date: | 2012-11-01 | | Last modified: | 2020-06-17 | | Release date: | 2014-01-29 | | Identifier: | N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
|
 | | OPD | | Name: | 9R,13R-12-OXOPHYTODIENOIC ACID | | Formula: | C18 H28 O3 | | SMILES: | O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC | | InChi: | InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/t15-,16-/m1/s1 | | Synonyms: | 9R,13R-OPDA | | Definition date: | 2001-04-06 | | Last modified: | 2020-06-17 | | Identifier: | 8-[(1R,5R)-4-oxo-5-pent-2-en-1-ylcyclopent-2-en-1-yl]octanoic acid |
|
 | | B8F | | Name: | (5beta)-3-oxours-12-en-28-oic acid | | Formula: | C30 H46 O3 | | SMILES: | C1C(=O)C(C3C(C1)(C2CC=C4C(C2(C)CC3)(CCC5(C4C(C(CC5)C)C)C(=O)O)C)C)(C)C | | InChi: | InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 | | Synonyms: | Ursonic acid | | Definition date: | 2019-01-22 | | Last modified: | 2020-06-17 | | Release date: | 2020-01-15 | | Identifier: | (5beta)-3-oxours-12-en-28-oic acid |
|
 | | OVA | | Name: | 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE | | Formula: | C16 H26 O5 | | SMILES: | O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)CC2 | | InChi: | InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1 | | Synonyms: | OVALICIN | | Definition date: | 1999-07-23 | | Last modified: | 2020-06-17 | | Identifier: | (2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexanone |
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 | | 4Q1 | | Name: | fumitremorgen B | | Formula: | C27 H33 N3 O5 | | SMILES: | COc1ccc2c(c1)n(c5c2C(C4(C(=O)N3CCCC3C(N4C5C=C(/C)C)=O)O)O)CC=C(C)C | | InChi: | InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 | | Synonyms: | (5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-
octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione | | Definition date: | 2015-05-07 | | Last modified: | 2020-06-17 | | Release date: | 2015-11-04 | | Identifier: | (5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione |
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 | | 4XW | | Name: | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid | | Formula: | C20 H36 O2 | | SMILES: | C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C | | InChi: | InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1 | | Synonyms: | 9-cis-13,14-dihydroretinoic acid | | Definition date: | 2015-06-18 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-30 | | Identifier: | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid |
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 | | 52I | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2
-en-1-one | | Formula: | C28 H32 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C | | InChi: | InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1 | | Synonyms: | (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
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 | | 53I | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y
l]prop-2-en-1-one | | Formula: | C28 H30 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C=C(/C)C | | InChi: | InChI=1S/C28H30N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1 | | Synonyms: | (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr
op-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
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 | | 53J | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y
l]prop-2-en-1-one | | Formula: | C28 H30 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C=C(/C)C | | InChi: | InChI=1S/C28H30N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1 | | Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr
op-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
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