 | | MC0 | | Name: | (S)-Methylmalonyl-Coenzyme A | | Formula: | C25 H40 N7 O19 P3 S | | SMILES: | c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(O)=O)c2ncnc(c2n3)N | | InChi: | InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1 | | Synonyms: | (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name) | | Definition date: | 2020-06-11 | | Last modified: | 2021-03-13 | | Release date: | 2020-07-08 | | Identifier: | (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name) |
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 | | 1PU | | Name: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA | | Formula: | C17 H16 N4 O2 | | SMILES: | O=C3c1c(c(ccc1)NC(=O)Nc2ncccc2)C4N3CCC4 | | InChi: | InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1 | | Synonyms: | N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-2-YL)UREA | | Definition date: | 2001-02-09 | | Last modified: | 2021-03-13 | | Identifier: | 1-[(9bR)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea |
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 | | CTF | | Name: | (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate | | Formula: | C21 H28 N2 O4 S | | SMILES: | O=S(=O)(Oc1cc3c(cc1OC)C2CCC4(C(CCC4C2CC3)CC#N)C)N | | InChi: | InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1 | | Synonyms: | 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[(aminosulfonyl)oxy]-2-methoxy | | Definition date: | 2007-11-22 | | Last modified: | 2021-03-13 | | Identifier: | (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate |
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 | | CTZ | | Name: | C2-HYDROXY-COELENTERAZINE | | Formula: | C26 H21 N3 O4 | | SMILES: | O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5 | | InChi: | InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1 | | Synonyms: | 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE | | Definition date: | 2000-03-21 | | Last modified: | 2021-03-13 | | Identifier: | (2S)-8-benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one |
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 | | 20E | | Name: | (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one | | Formula: | C27 H44 O7 | | SMILES: | O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(O)(C)C)CCC34O | | InChi: | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 | | Synonyms: | 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one | | Definition date: | 2007-09-14 | | Last modified: | 2021-03-13 | | Identifier: | (2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one |
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 | | 21B | | Name: | Nortriptyline | | Formula: | C19 H21 N | | SMILES: | c3cc2c(/C(c1c(cccc1)CC2)=C/CCNC)cc3 | | InChi: | InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 | | Synonyms: | 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine | | Definition date: | 2013-08-14 | | Last modified: | 2021-03-13 | | Release date: | 2013-09-18 | | Identifier: | 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine |
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 | | CW7 | | Name: | Cotylenin A | | Formula: | C33 H50 O11 | | SMILES: | O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C(O)(COC)CCC3C(=C)C2O)OC(C46O5)COC)(C7OC7)C | | InChi: | InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16,19-22,24-29,34-36H,3,8-15H2,1-2,4-7H3/t19-,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+/m0/s1 | | Synonyms: | (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol | | Definition date: | 2011-07-07 | | Last modified: | 2021-03-13 | | Identifier: | (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) |
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 | | CY8 | | Name: | Cyclopamine | | Formula: | C27 H41 N O2 | | SMILES: | OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CCC34)C)C5(C)CC6 | | InChi: | InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 | | Synonyms: | (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol | | Definition date: | 2014-01-07 | | Last modified: | 2021-03-13 | | Release date: | 2014-03-05 | | Identifier: | (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol |
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 | | 703 | | Name: | 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE | | Formula: | C21 H20 N4 O4 S2 | | SMILES: | [O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5 | | InChi: | InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2 | | Synonyms: | 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE | | Definition date: | 2000-09-27 | | Last modified: | 2021-03-13 | | Identifier: | 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one |
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 | | EFO | | Name: | Oligomycin A | | Formula: | C45 H74 O11 | | SMILES: | O=C2C(O)(C)C(O)C(C)CC=CC=CC(CC)CCC3OC1(OC(C(CC1)C)CC(O)C)C(C)C(OC(=O)C=CC(C)C(O)C(C(=O)C(C)C(O)C2C)C)C3C | | InChi: | InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1 | | Synonyms: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione | | Definition date: | 2012-05-23 | | Last modified: | 2021-03-13 | | Identifier: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione |
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 | | KNG | | Name: | Kanglemycin A | | Formula: | C50 H67 N O19 | | SMILES: | c1(c3c(c(c6c2C(C(C)(OC=CC(C(C(C(C(C(C(C(CCC=C(C(=O)Nc1cc(c23)O)C)C(OC(C(C)(C)CC(=O)O)=O)C)O)C)O)C)OC(C)=O)C)OC5CC4C(OCO4)C(C)O5)O6)=O)C)O)O | | InChi: | InChI=1S/C50H67NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/h13,15-17,22-24,26-27,29,32-33,35,39-40,43,45,53,56-59H,12,14,18-20H2,1-11H3,(H,51,61)(H,54,55)/b16-15+,21-13-/t22-,23+,24-,26+,27-,29-,32+,33+,35+,39-,40-,43-,45-,50+/m1/s1 | | Synonyms: | 4-{(1S)-1-[(1S,2S,12S,16S,17R,18S,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-23-[(2,6-dideoxy-3,4-O-methylidene-beta-D-ribo-hexopyranosyl)oxy]-1,5,6,9,17,19-hexahydroxy-2,4,12,18,20,22-hexamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadec[1]enoimino)naphtho[2,1-b]furan-16-yl]ethoxy}-3,3-dimethyl-4-oxobutanoic acid | | Definition date: | 2018-03-16 | | Last modified: | 2021-03-13 | | Release date: | 2018-07-25 | | Identifier: | 4-[(1~{S})-1-[(4~{Z},8~{S},9~{R},10~{S},11~{R},12~{R},13~{S},14~{R},15~{S},16~{E},19~{S})-15-[[(3~{a}~{R},4~{R},6~{R},7~{a}~{S})-4-methyl-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-4,10,12,14,19,28-hexamethyl-9,11,23,25,27-pentakis(oxidanyl)-3,20-bis(oxidanylidene)-18,30-dioxa-2-azatetracyclo[17.6.5.0^{21,29}.0^{22,26}]triaconta-1(25),4,16,21,23,26,28-heptaen-8-yl]ethoxy]-3,3-dimethyl-4-oxidanylidene-butanoic acid |
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 | | KRA | | Name: | KURASOIN A | | Formula: | C16 H14 O3 | | SMILES: | O=C(C(=O)Cc1ccc(O)cc1)Cc2ccccc2 | | InChi: | InChI=1S/C16H14O3/c17-14-8-6-13(7-9-14)11-16(19)15(18)10-12-4-2-1-3-5-12/h1-9,17H,10-11H2 | | Synonyms: | 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | 1-(4-hydroxyphenyl)-4-phenylbutane-2,3-dione |
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 | | 12F | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Formula: | C43 H48 F N9 O17 P2 | | SMILES: | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8cccc(F)c8OCc9ccccc9 | | InChi: | InChI=1S/C43H48FN9O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)13-24(23-9-6-10-25(44)36(23)66-15-22-7-4-3-5-8-22)43(53)40(49-42(61)50-41(43)60)51(26)14-28(54)33(57)29(55)16-67-71(62,63)70-72(64,65)68-17-30-34(58)35(59)39(69-30)52-19-48-32-37(45)46-18-47-38(32)52/h3-12,18-19,24,28-31,33-35,39,54-59H,13-17H2,1-2H3,(H,62,63)(H,64,65)(H2,45,46,47)(H,50,60,61)/t24-,28+,29-,30-,31-,33+,34-,35-,39-,43+/m1/s1 | | Synonyms: | [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOXYPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE | | Definition date: | 2010-01-06 | | Last modified: | 2021-03-13 |
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 | | 3L9 | | Name: | Montbretin A | | Formula: | C53 H64 O33 | | SMILES: | O=C(OCC8OC(OC6C(O)C(O)C(OC6OC=1C(=O)c5c(O)cc(O)cc5OC=1c4cc(O)c(OC3OCC(OC2OC(C)C(O)C(O)C2O)C(O)C3O)c(O)c4)C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C8O)C=Cc9ccc(O)c(O)c9 | | InChi: | InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26+,27+,28+,31-,32-,33+,34+,35-,37+,38-,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1 | | Synonyms: | 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside | | Definition date: | 2014-09-12 | | Last modified: | 2021-03-13 | | Release date: | 2015-07-15 | | Identifier: | 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside |
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 | | 628 | | Name: | 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]AMINO}BENZENESULFONAMIDE | | Formula: | C20 H14 Cl2 N4 O3 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)Nc2nc3ccc(cn3c2)C(=O)c4c(Cl)cccc4Cl | | InChi: | InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29) | | Synonyms: | PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE | | Definition date: | 2005-02-15 | | Last modified: | 2021-03-13 | | Identifier: | 4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzenesulfonamide |
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 | | OV1 | | Name: | N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide | | Formula: | C25 H49 N3 O6 S | | SMILES: | O=C(NC(C(=O)NC(CC(C)C)C(O)C(C)CO)CCS(=O)C)C(NC(=O)CCCCC)C(C)C | | InChi: | InChI=1S/C25H49N3O6S/c1-8-9-10-11-21(30)28-22(17(4)5)25(33)26-19(12-13-35(7)34)24(32)27-20(14-16(2)3)23(31)18(6)15-29/h16-20,22-23,29,31H,8-15H2,1-7H3,(H,26,33)(H,27,32)(H,28,30)/t18-,19+,20+,22+,23+,35-/m1/s1 | | Synonyms: | Carmaphycin A, bound form | | Definition date: | 2012-12-10 | | Last modified: | 2021-03-13 | | Release date: | 2014-01-29 | | Identifier: | N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide |
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 | | OV2 | | Name: | N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide | | Formula: | C27 H52 N4 O6 | | SMILES: | O=C(NC(C(O)C(CO)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C | | InChi: | InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1 | | Synonyms: | Carmaphycin A analogue, bound from | | Definition date: | 2012-12-10 | | Last modified: | 2021-03-13 | | Release date: | 2014-01-29 | | Identifier: | N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
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 | | LGF | | Name: | 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione | | Formula: | C27 H24 F2 N6 O5 | | SMILES: | COc1nc2[nH]cc(C(=O)C(=O)N3CC[CH](O)C3)c2cc1C(=O)N4CCn5c(C4)cnc5c6ccc(F)cc6F | | InChi: | InChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,36H,4-7,12-13H2,1H3,(H,30,32)/t16-/m1/s1 | | Synonyms: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM | | Definition date: | 2007-06-25 | | Last modified: | 2021-03-13 | | Identifier: | 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione |
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 | | 7CK | | Name: | 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole | | Formula: | C21 H13 N3 O3 | | SMILES: | O=C(O)c5c4c1c6c(nc1c3c(c2ccccc2n3)c4c(O)n5)cccc6 | | InChi: | InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27) | | Synonyms: | 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5-CARBOXYLIC ACID | | Definition date: | 2007-09-06 | | Last modified: | 2021-03-13 | | Identifier: | 7-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid |
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 | | LSD | | Name: | Lasalocid A | | Formula: | C34 H54 O8 | | SMILES: | O=C(O)c1c(O)c(ccc1CCC(C)C(O)C(C(=O)C(CC)C2OC(CC2C)(C3OC(C)C(O)(CC)CC3)CC)C)C | | InChi: | InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 | | Synonyms: | 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid | | Definition date: | 2015-01-09 | | Last modified: | 2021-03-13 | | Release date: | 2015-01-21 | | Identifier: | 6-[(3R,4S,5S,7R)-7-{(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydrofuran-2-yl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid |
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 | | DQS | | Name: | 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C17 H20 N6 O | | SMILES: | c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N | | InChi: | InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3 | | Synonyms: | 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Definition date: | 2017-11-01 | | Last modified: | 2021-03-13 | | Release date: | 2018-03-28 | | Identifier: | 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | DTX | | Name: | DIGITOXIGENIN | | Formula: | C23 H34 O4 | | SMILES: | O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C | | InChi: | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 | | Synonyms: | 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE | | Definition date: | 2002-05-15 | | Last modified: | 2021-03-13 | | Identifier: | (3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide |
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 | | DZM | | Name: | 3-deaza-3-methyladenine | | Formula: | C12 H17 N4 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n1cnc2c1c(cnc2N)C)CC3O | | InChi: | InChI=1S/C12H17N4O6P/c1-6-3-14-12(13)10-11(6)16(5-15-10)9-2-7(17)8(22-9)4-21-23(18,19)20/h3,5,7-9,17H,2,4H2,1H3,(H2,13,14)(H2,18,19,20)/t7-,8+,9+/m0/s1 | | Synonyms: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine | | Definition date: | 2009-09-24 | | Last modified: | 2021-03-13 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine |
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 | | ETB | | Name: | Ethyl Coenzyme A | | Formula: | C20 H34 N7 O16 P3 | | SMILES: | O=C(NC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C20H34N7O16P3/c1-20(2,15(30)18(31)23-5-4-11(28)22-3)7-40-46(37,38)43-45(35,36)39-6-10-14(42-44(32,33)34)13(29)19(41-10)27-9-26-12-16(21)24-8-25-17(12)27/h8-10,13-15,19,29-30H,4-7H2,1-3H3,(H,22,28)(H,23,31)(H,35,36)(H,37,38)(H2,21,24,25)(H2,32,33,34)/t10-,13-,14-,15+,19-/m1/s1 | | Synonyms: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate | | Definition date: | 2007-11-27 | | Last modified: | 2021-03-13 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
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 | | 8BO | | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | | Formula: | C32 H46 O4 | | SMILES: | CO[CH](CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3)c4ccc(O)cc4 | | InChi: | InChI=1S/C32H46O4/c1-21(7-5-9-31(36-4)25-12-14-26(33)15-13-25)27-16-17-28-24(8-6-18-32(27,28)3)11-10-23-19-29(34)22(2)30(35)20-23/h10-15,21,27-31,33-35H,2,5-9,16-20H2,1,3-4H3/b24-11+/t21-,27-,28+,29-,30-,31+,32-/m1/s1 | | Synonyms: | 25RS-(hydroxyphenyl)-25-methoxy-2-methylidene-19,26,27-trinor-1-hydroxyvitamin D3 | | Definition date: | 2017-06-07 | | Last modified: | 2021-03-13 | | Release date: | 2018-07-11 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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