 | | KHF | | Name: | PCO-371 | | Formula: | C29 H32 F3 N5 O6 S | | SMILES: | Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)NC(=O)C5(C)C | | InChi: | InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) | | Synonyms: | 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione | | Definition date: | 2022-09-21 | | Last modified: | 2023-09-15 | | Release date: | 2023-06-14 | | Identifier: | 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione |
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 | | 3LY | | Name: | [(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate | | Formula: | C39 H80 N2 O6 P | | SMILES: | C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=CCCCCCCCCCCCCC | | InChi: | InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30-/t37-,38+/m1/s1 | | Definition date: | 2021-07-06 | | Last modified: | 2023-09-15 | | Release date: | 2023-09-20 | | Identifier: | (4S,7R)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphatetracosan-1-aminium |
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 | | YFK | | Name: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | | Formula: | C24 H32 N4 O4 | | SMILES: | COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=C | | InChi: | InChI=1S/C24H32N4O4/c1-5-16(12-15-9-10-25-22(15)29)26-23(30)19(11-14(2)3)28-24(31)20-13-17-18(27-20)7-6-8-21(17)32-4/h5-8,13-16,19,27H,1,9-12H2,2-4H3,(H,25,29)(H,26,30)(H,28,31)/t15-,16+,19-/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2023-08-25 | | Release date: | 2023-08-30 | | Identifier: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide |
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 | | ZWY | | Name: | 17-oxoandrost-5-en-3beta-yl hydrogen sulfate | | Formula: | C19 H28 O5 S | | SMILES: | O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 | | InChi: | InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1 | | Synonyms: | Dehydroepiandrosterone sulfate | | Definition date: | 2023-04-17 | | Last modified: | 2023-08-22 | | Release date: | 2023-06-07 | | Identifier: | 17-oxo-8alpha,10alpha,13alpha,14beta-androst-5-en-3alpha-yl hydrogen sulfate |
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 | | M1U | | Name: | (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol | | Formula: | C10 H17 Cl O | | SMILES: | CC(=C)[CH]1CC[C](C)(O)[CH](Cl)C1 | | InChi: | InChI=1S/C10H17ClO/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 | | Definition date: | 2022-07-21 | | Last modified: | 2023-08-11 | | Release date: | 2023-08-16 | | Identifier: | (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol |
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 | | ZQK | | Name: | Dehydroepiandrosterone sulfate | | Formula: | C19 H28 O5 S | | SMILES: | O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 | | InChi: | InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14+,15+,16+,18+,19+/m1/s1 | | Synonyms: | 17-oxo-14beta-androst-5-en-3beta-yl hydrogen sulfate | | Definition date: | 2023-03-20 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | 17-oxo-14beta-androst-5-en-3beta-yl hydrogen sulfate |
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 | | WWU | | Name: | 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide | | Formula: | C38 H42 N10 O9 | | SMILES: | CCc1nc(C)oc1C(=O)Nc1nc2cc(cc(OCCCO)c2n1CC=CCn1c2c(OC)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O | | InChi: | InChI=1S/C38H42N10O9/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+ | | Definition date: | 2023-05-21 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide |
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 | | WX8 | | Name: | 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide | | Formula: | C36 H39 N11 O8 | | SMILES: | CCc1nc(C)oc1C(=O)Nc1nc2cc(cnc2n1CC=CCn1c2c(OCCCO)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O | | InChi: | InChI=1S/C36H39N11O8/c1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b8-7+ | | Definition date: | 2023-05-21 | | Last modified: | 2023-07-21 | | Release date: | 2023-07-26 | | Identifier: | 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide |
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 | | YJ0 | | Name: | (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-5beta,14beta,17beta-spirostan-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside | | Formula: | C56 H92 O25 | | SMILES: | OC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(OC1CO)OCC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)CCOC1CC2=CCC3C(CCC4(C)C5C(CC34)OC3(CCC(C)CO3)C5C)C2(C)CC1 | | InChi: | InChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,26-,28+,29-,30+,31+,32+,33?,34-,35-,36-,37+,38?,39-,40?,41+,42-,43-,44?,45-,46-,47-,48-,49-,50-,51-,52?,53-,54+,55+,56-/m1/s1 | | Definition date: | 2023-06-19 | | Last modified: | 2023-06-30 | | Release date: | 2023-07-05 | | Identifier: | (2R)-2-{[(4-O-hexopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-4-{[(25R)-14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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 | | NE4 | | Name: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid | | Formula: | C20 H30 O2 | | SMILES: | C324C(C1(CCCC(C(O)=O)(C1CC2)C)C)CCC(C3)/C(=C)C4 | | InChi: | InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1 | | Synonyms: | ent-kaurenoic acid | | Definition date: | 2019-05-14 | | Last modified: | 2023-06-30 | | Release date: | 2023-07-05 | | Identifier: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid |
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 | | 9ZR | | Name: | [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate | | Formula: | C46 H89 N O8 P | | SMILES: | C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCC | | InChi: | InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19-21,44H,6-16,18,22-43H2,1-5H3/p+1/b19-17-,21-20-/t44-/m1/s1 | | Definition date: | 2023-04-20 | | Last modified: | 2023-06-30 | | Release date: | 2023-07-05 | | Identifier: | (4R,7R,22Z)-7-{[(9Z)-hexadec-9-enoyl]oxy}-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphahentriacont-22-en-1-aminium |
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 | | UI0 | | Name: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate | | Formula: | C40 H46 F N5 O8 | | SMILES: | CC(COC(=O)Nc1cc2ccccc2cn1)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC=C | | InChi: | InChI=1S/C40H46FN5O8/c1-4-9-27-14-15-35(48)42-16-7-10-25(2)18-31(47)20-30(41)21-36-44-32(24-52-36)38(49)46-17-8-13-33(46)39(50)54-37(27)26(3)23-53-40(51)45-34-19-28-11-5-6-12-29(28)22-43-34/h4-7,10-12,14-15,18-19,22,24,26-27,30-31,33,37,47H,1,8-9,13,16-17,20-21,23H2,2-3H3,(H,42,48)(H,43,45,51)/b10-7+,15-14+,25-18+/t26-,27-,30-,31-,33-,37-/m1/s1 | | Definition date: | 2022-08-18 | | Last modified: | 2023-06-23 | | Release date: | 2023-06-28 | | Identifier: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
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 | | WXL | | Name: | [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid | | Formula: | C18 H19 Cl N6 O4 P | | SMILES: | O=P(O)(O)CC=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21 | | InChi: | InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1- | | Definition date: | 2023-05-22 | | Last modified: | 2023-06-16 | | Release date: | 2023-06-21 | | Identifier: | 2-amino-7-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-9-[(2Z)-4-phosphonobut-2-en-1-yl]-6,7-dihydro-1H-purin-9-ium |
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 | | W8C | | Name: | 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol | | Formula: | C12 H13 N3 O S | | SMILES: | C=CCn1c(S)nnc1OCc1ccccc1 | | InChi: | InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)16-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17) | | Definition date: | 2023-05-09 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
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 | | WQL | | Name: | (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione | | Formula: | C18 H22 N2 O4 | | SMILES: | CC(C)C1(CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O | | InChi: | InChI=1S/C18H22N2O4/c1-5-10-18(12(2)3)15(21)19-17(23)20(16(18)22)11-13-6-8-14(24-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3,(H,19,21,23)/t18-/m0/s1 | | Definition date: | 2023-05-15 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione |
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 | | WDI | | Name: | (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one | | Formula: | C13 H11 F3 O2 | | SMILES: | FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1 | | InChi: | InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1 | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one |
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 | | WGQ | | Name: | (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | | Formula: | C11 H10 Cl N3 S | | SMILES: | Clc1cccc(c1)C1=NNC(=S)N1CC=C | | InChi: | InChI=1S/C11H10ClN3S/c1-2-6-15-10(13-14-11(15)16)8-4-3-5-9(12)7-8/h2-5,7H,1,6H2,(H,14,16) | | Definition date: | 2023-05-12 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | (5P)-5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione |
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 | | KCV | | Name: | 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol | | Formula: | C12 H12 Cl N3 O S | | SMILES: | Sc1nnc(COc2ccc(Cl)cc2)n1CC=C | | InChi: | InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18) | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol |
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 | | O1L | | Name: | 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one | | Formula: | C21 H17 Cl2 N O2 | | SMILES: | Clc1ccc(CN2C=CC(O)=C(C/C=C/c3ccccc3)C2=O)c(Cl)c1 | | InChi: | InChI=1S/C21H17Cl2NO2/c22-17-10-9-16(19(23)13-17)14-24-12-11-20(25)18(21(24)26)8-4-7-15-5-2-1-3-6-15/h1-7,9-13,25H,8,14H2/b7-4+ | | Definition date: | 2023-05-05 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(2E)-3-phenylprop-2-en-1-yl]pyridin-2(1H)-one |
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 | | RBR | | Name: | rocuronium | | Formula: | C32 H53 N2 O4 | | SMILES: | C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1 | | InChi: | InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 | | Definition date: | 2022-10-17 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | 17alpha-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16alpha-[1-(prop-2-en-1-yl)pyrrolidin-1-ium-1-yl]-5beta,8alpha,14beta-androstane |
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 | | 06L | | Name: | Betulinic acid | | Formula: | C30 H48 O3 | | SMILES: | CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O | | InChi: | InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 | | Definition date: | 2022-09-28 | | Last modified: | 2023-06-02 | | Release date: | 2023-06-07 | | Identifier: | (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid |
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 | | IX0 | | Name: | N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide | | Formula: | C31 H29 F3 N2 O6 S | | SMILES: | CC(C)=CC(=O)Nc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5 | | InChi: | InChI=1S/C31H29F3N2O6S/c1-18(2)15-27(39)35-21-7-3-20(4-8-21)29-28(19-5-11-23(37)12-6-19)25-16-26(30(29)42-25)43(40,41)36(17-31(32,33)34)22-9-13-24(38)14-10-22/h3-15,25-26,30,37-38H,16-17H2,1-2H3,(H,35,39)/t25-,26+,30+/m0/s1 | | Definition date: | 2022-07-29 | | Last modified: | 2023-05-26 | | Release date: | 2023-05-31 | | Identifier: | ~{N}-[4-[(1~{S},4~{S},6~{R})-3-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)-[2,2,2-tris(fluoranyl)ethyl]sulfamoyl]-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]-3-methyl-but-2-enamide |
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 | | SWR | | Name: | N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea | | Formula: | C27 H26 Cl2 N7 O7 | | SMILES: | O=N(=O)c1ccc(/C=C/C=N/NC(=O)CN2C(=O)N(c3ccc(Cl)cc3)C(N(O)C(=O)Nc3ccc(Cl)cc3)C2(C)C)o1 | | InChi: | InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40-41H,16H2,1-2H3,(H-,31,32,37,38)/q-1/p+1/b4-3+,30-15+/t24-/m1/s1 | | Synonyms: | Eeyarestatin I | | Definition date: | 2022-07-13 | | Last modified: | 2023-05-19 | | Release date: | 2023-05-24 | | Identifier: | N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea |
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 | | Y4Q | | Name: | 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one | | Formula: | C14 H15 N5 O3 | | SMILES: | CC1=NC(NNC=CCc2ccccc2N(=O)=O)=NC(=O)C1 | | InChi: | InChI=1S/C14H15N5O3/c1-10-9-13(20)17-14(16-10)18-15-8-4-6-11-5-2-3-7-12(11)19(21)22/h2-5,7-8,15H,6,9H2,1H3,(H,17,18,20)/b8-4+ | | Definition date: | 2023-01-04 | | Last modified: | 2023-05-19 | | Release date: | 2023-05-24 | | Identifier: | 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one |
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 | | Q3V | | Name: | N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine | | Formula: | C15 H21 N5 O5 | | SMILES: | C/C(CO)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O | | InChi: | InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 | | Definition date: | 2022-06-01 | | Last modified: | 2023-05-12 | | Release date: | 2023-05-17 | | Identifier: | N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine |
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