 | | GKG | | Name: | 1,1,1-trifluoro-2-methylpropan-2-yl
[(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: | C37 H47 F3 N6 O9 S | | SMILES: | C2CCCC=CC6C(NC(C1CC(CN1C(C(C2)NC(=O)OC(C)(C(F)(F)F)C)=O)Oc4nc3cc(OC)ccc3nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6 | | InChi: | InChI=1S/C37H47F3N6O9S/c1-21-30(42-27-17-23(53-5)13-14-25(27)41-21)54-24-18-28-29(47)44-36(32(49)45-56(51,52)35(4)15-16-35)19-22(36)11-9-7-6-8-10-12-26(31(48)46(28)20-24)43-33(50)55-34(2,3)37(38,39)40/h9,11,13-14,17,22,24,26,28H,6-8,10,12,15-16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b11-9-/t22-,24-,26+,28+,36-/m1/s1 | | Synonyms: | P4-1 (AJ-71) | | Definition date: | 2018-05-24 | | Last modified: | 2020-06-17 | | Release date: | 2019-07-31 | | Identifier: | 1,1,1-trifluoro-2-methylpropan-2-yl [(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 |
|
 | | GKJ | | Name: | pentyl
[(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: | C38 H52 N6 O9 S | | SMILES: | c2(c(C)nc1c(cc(cc1)OC)n2)OC4CC5C(NC6(C(NS(C3(CC3)C)(=O)=O)=O)C(C=CCCCCCC(C(N5C4)=O)NC(=O)OCCCCC)C6)=O | | InChi: | InChI=1S/C38H52N6O9S/c1-5-6-12-19-52-36(48)41-29-14-11-9-7-8-10-13-25-22-38(25,35(47)43-54(49,50)37(3)17-18-37)42-32(45)31-21-27(23-44(31)34(29)46)53-33-24(2)39-28-16-15-26(51-4)20-30(28)40-33/h10,13,15-16,20,25,27,29,31H,5-9,11-12,14,17-19,21-23H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b13-10-/t25-,27-,29+,31+,38-/m1/s1 | | Synonyms: | P4-2 (JZ01-19) | | Definition date: | 2018-05-24 | | Last modified: | 2020-06-17 | | Release date: | 2019-07-31 | | Identifier: | pentyl [(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 |
|
 | | 4LS | | Name: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono
-D-ribitol | | Formula: | C22 H31 N4 O9 P | | SMILES: | C=12N(c3c(N(CC(C(C(COP(=O)(O)O)O)O)O)C=1NC(=O)NC2=O)cc(C)c(C)c3)CC=C(/C)C | | InChi: | InChI=1S/C22H31N4O9P/c1-11(2)5-6-25-14-7-12(3)13(4)8-15(14)26(20-18(25)21(30)24-22(31)23-20)9-16(27)19(29)17(28)10-35-36(32,33)34/h5,7-8,16-17,19,27-29H,6,9-10H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t16-,17+,19-/m0/s1 | | Synonyms: | dimethylallyl FMN | | Definition date: | 2015-04-14 | | Last modified: | 2020-06-17 | | Release date: | 2015-06-17 | | Identifier: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
|
 | | 4MC | | Name: | (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID
E | | Formula: | C29 H41 N7 O4 S | | SMILES: | O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N | | InChi: | InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1 | | Synonyms: | 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE | | Definition date: | 2007-03-21 | | Last modified: | 2020-06-17 | | Identifier: | N~2~-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-argininamide |
|
 | | 1AE | | Name: | (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE | | Formula: | C6 H11 O6 P | | SMILES: | O=P(OC=C(/O)C(=O)CCC)(O)O | | InChi: | InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4- | | Synonyms: | 2,3-DIKETOHEXANE 1-PHOSPHATE | | Definition date: | 2007-01-12 | | Last modified: | 2020-06-17 | | Identifier: | (1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate |
|
 | | 25B | | Name: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide | | Formula: | C27 H34 Cl N O4 S | | SMILES: | O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3 | | InChi: | InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1 | | Synonyms: | (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide | | Definition date: | 2009-05-13 | | Last modified: | 2020-06-17 | | Identifier: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide |
|
 | | IGC | | Name: | N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-H
YDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE | | Formula: | C44 H81 N O18 | | SMILES: | O=C(NC(COC3OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC | | InChi: | InChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29?,30+,31+,33?,34-,35?,36+,37?,38+,39+,40+,41-,42+,43?,44-/m0/s1 | | Synonyms: | ISOGLOBOTRIHEXOSYLCERAMIDE | | Definition date: | 2007-06-22 | | Last modified: | 2020-06-17 | | Identifier: | N-[(1S,2R,3E)-1-({[hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}methyl)-2-hydroxyheptadec-3-en-1-yl]octanamide |
|
 | | IPE | | Name: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE | | Formula: | C5 H12 O7 P2 | | SMILES: | O=P(OP(=O)(O)O)(OCCC(=C)C)O | | InChi: | InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) | | Synonyms: | ISOPENTENYL PYROPHOSPHATE | | Definition date: | 2005-03-16 | | Last modified: | 2020-06-17 | | Identifier: | 3-methylbut-3-en-1-yl trihydrogen diphosphate |
|
 | | ISJ | | Name: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid | | Formula: | C10 H10 O6 | | SMILES: | O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1 | | InChi: | InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 | | Synonyms: | Chorismic Acid | | Definition date: | 2011-08-29 | | Last modified: | 2020-06-17 | | Identifier: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid |
|
 | | O7S | | Name: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione | | Formula: | C30 H40 F N3 O6 | | SMILES: | C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O | | InChi: | InChI=1S/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1 | | Definition date: | 2019-06-17 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione |
|
 | | O8D | | Name: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone | | Formula: | C30 H39 N3 O7 | | SMILES: | C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)=O)O | | InChi: | InChI=1S/C30H39N3O7/c1-5-8-21-11-12-26(36)31-13-6-9-20(4)15-22(34)16-23(35)17-27-32-24(18-39-27)29(37)33-14-7-10-25(33)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-22,25,28,34H,1,7-8,10,13-14,16-17H2,2-4H3,(H,31,36)/b9-6+,12-11+,20-15+/t21-,22-,25-,28-/m1/s1 | | Definition date: | 2019-06-18 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone |
|
 | | OWJ | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C32 H32 N6 O3 | | SMILES: | COc4cc(cc([C@H]=[C@H]C(N1C(c2c(C=N1)cccc2)c3cc(cc(c3)C)C)=O)c4OC)Cc5cnc(N)nc5N | | InChi: | InChI=1S/C32H32N6O3/c1-19-11-20(2)13-24(12-19)29-26-8-6-5-7-23(26)18-36-38(29)28(39)10-9-22-14-21(16-27(40-3)30(22)41-4)15-25-17-35-32(34)37-31(25)33/h5-14,16-18,29H,15H2,1-4H3,(H4,33,34,35,37)/b10-9+/t29-/m0/s1 | | Definition date: | 2019-07-12 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
|
 | | OWM | | Name: | (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one | | Formula: | C29 H32 N6 O5 | | SMILES: | c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N | | InChi: | InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m1/s1 | | Definition date: | 2019-07-12 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one |
|
 | | OWP | | Name: | (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one | | Formula: | C31 H32 N6 O3 | | SMILES: | c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)C=CC(N3C(c4ccccc4CN3)Cc5ccccc5)=O)N | | InChi: | InChI=1S/C31H32N6O3/c1-39-27-17-21(15-24-18-34-31(33)36-30(24)32)14-22(29(27)40-2)12-13-28(38)37-26(16-20-8-4-3-5-9-20)25-11-7-6-10-23(25)19-35-37/h3-14,17-18,26,35H,15-16,19H2,1-2H3,(H4,32,33,34,36)/b13-12+/t26-/m0/s1 | | Definition date: | 2019-07-12 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (2E)-1-[(1S)-1-benzyl-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one |
|
 | | OWS | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C31 H30 N6 O3 | | SMILES: | C2(c1ccccc1C=NN2C([C@H]=[C@H]c3cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N)=O)c5ccc(C)cc5 | | InChi: | InChI=1S/C31H30N6O3/c1-19-8-10-21(11-9-19)28-25-7-5-4-6-23(25)18-35-37(28)27(38)13-12-22-14-20(16-26(39-2)29(22)40-3)15-24-17-34-31(33)36-30(24)32/h4-14,16-18,28H,15H2,1-3H3,(H4,32,33,34,36)/b13-12+/t28-/m0/s1 | | Definition date: | 2019-07-12 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
|
 | | OWV | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one | | Formula: | C29 H36 N6 O3 | | SMILES: | c3(C=CC(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N | | InChi: | InChI=1S/C29H36N6O3/c1-5-19(6-2)26-23-10-8-7-9-21(23)17-33-35(26)25(36)12-11-20-13-18(15-24(37-3)27(20)38-4)14-22-16-32-29(31)34-28(22)30/h7-13,15-16,19,26,33H,5-6,14,17H2,1-4H3,(H4,30,31,32,34)/b12-11+/t26-/m0/s1 | | Definition date: | 2019-07-12 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one |
|
 | | R0Y | | Name: | (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one | | Formula: | C29 H32 N6 O5 | | SMILES: | c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N | | InChi: | InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m0/s1 | | Definition date: | 2020-01-22 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one |
|
 | | P1W | | Name: | 3-methylbut-2-en-1-ol | | Formula: | C5 H10 O | | SMILES: | CC(C)=CCO | | InChi: | InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 | | Definition date: | 2020-04-14 | | Last modified: | 2020-06-05 | | Release date: | 2020-06-10 | | Identifier: | 3-methylbut-2-en-1-ol |
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 | | U64 | | Name: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile | | Formula: | C25 H23 F2 N5 O2 S | | SMILES: | c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N | | InChi: | InChI=1S/C25H23F2N5O2S/c1-24(21-12-25(21,35-23(29)31-24)22(33)32-6-8-34-9-7-32)17-10-15(2-4-18(17)26)11-19(27)20-5-3-16(13-28)14-30-20/h2-5,10-11,14,21H,6-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1 | | Definition date: | 2020-04-27 | | Last modified: | 2020-05-29 | | Release date: | 2020-06-03 | | Identifier: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile |
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 | | LUT | | Name: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL | | Formula: | C40 H56 O2 | | SMILES: | OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1C(=CC(O)CC1(C)C)C)C)C)C)C)C(C)(C)C2)C | | InChi: | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m0/s1 | | Synonyms: | (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL | | Definition date: | 2003-12-22 | | Last modified: | 2020-05-27 | | Identifier: | (3R,3'S,6R)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol |
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 | | P1A | | Name: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE | | Formula: | C27 H44 O6 | | SMILES: | O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(C)C)CCC34O | | InChi: | InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 | | Synonyms: | PONASTERONE A | | Definition date: | 2003-09-25 | | Last modified: | 2020-05-27 | | Identifier: | (2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one |
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 | | RIL | | Name: | [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE | | Formula: | C12 H23 O5 P | | SMILES: | O=P(OCC1OC(OC1)(C)C)(O)CCCCC=C | | InChi: | InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1 | | Synonyms: | O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE | | Definition date: | 2003-10-16 | | Last modified: | 2020-05-27 | | Identifier: | [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (S)-hex-5-en-1-ylphosphonate |
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 | | SIL | | Name: | [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE | | Formula: | C12 H23 O5 P | | SMILES: | O=P(OCC1OC(OC1)(C)C)(O)CCCCC=C | | InChi: | InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1 | | Synonyms: | O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE | | Definition date: | 2003-10-16 | | Last modified: | 2020-05-27 | | Identifier: | [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (R)-hex-5-en-1-ylphosphonate |
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 | | EC6 | | Name: | N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide | | Formula: | C28 H54 N4 O5 | | SMILES: | O=C(NC(C(O)C(CC)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C | | InChi: | InChI=1S/C28H54N4O5/c1-10-12-13-14-23(33)31-25(19(5)6)28(37)29-21(15-16-24(34)32(8)9)27(36)30-22(17-18(3)4)26(35)20(7)11-2/h18-22,25-26,35H,10-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,33)/t20-,21+,22+,25+,26+/m1/s1 | | Synonyms: | Double bound form of enone carmaphycin analogue 6 | | Definition date: | 2013-09-06 | | Last modified: | 2020-05-27 | | Release date: | 2014-07-02 | | Identifier: | N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
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 | | D2V | | Name: | (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol | | Formula: | C28 H44 O | | SMILES: | OC3CC(=C/C=C1CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)/C(=C)CC3 | | InChi: | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 | | Synonyms: | Vitamin D2 | | Definition date: | 2008-04-30 | | Last modified: | 2020-05-27 | | Identifier: | (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol |
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