 | | EBW | | Name: | 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM | | Formula: | C27 H38 N2 O | | SMILES: | O=C(CCc1ccc(cc1)[N+](CC=C)(C)C)CCc2ccc(cc2)[N+](C)(CC=C)C | | InChi: | InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2 | | Definition date: | 2000-06-21 | | Last modified: | 2011-06-04 | | Identifier: | 4,4'-(3-oxopentane-1,5-diyl)bis(N,N-dimethyl-N-prop-2-en-1-ylanilinium) |
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 | | FUG | | Name: | FUMAGILLIN | | Formula: | C26 H36 O7 | | SMILES: | O=C(O)C=CC=CC=CC=CC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C | | InChi: | InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20-,23-,24+,25-,26+/m1/s1 | | Definition date: | 2001-03-28 | | Last modified: | 2011-06-04 | | Identifier: | (2E,4E,6E,8E)-10-({(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid |
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 | | 1TP | | Name: | 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THIAZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-DIPHOSPHOX-1-EN-2-IUM 3-OXIDE | | Formula: | C15 H26 N4 O10 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCCC2SC(N(Cc1cnc(nc1N)C)C2C)C(O)(C(=O)O)C | | InChi: | InChI=1S/C15H26N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,8,11,13,22H,4-5,7H2,1-3H3,(H,20,21)(H,26,27)(H2,16,17,18)(H2,23,24,25)/t8-,11-,13+,15+/m0/s1 | | Definition date: | 2005-10-11 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid |
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 | | LK7 | | Name: | (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID | | Formula: | C14 H19 N O4 | | SMILES: | O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O | | InChi: | InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1 | | Definition date: | 2007-06-15 | | Last modified: | 2011-06-04 | | Identifier: | (1R,4S,7aS)-1-[(1E)-1-formylprop-1-en-1-yl]-4-methoxy-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid |
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 | | L1A | | Name: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE | | Formula: | C33 H50 N6 O7 S2 | | SMILES: | O=S(=O)(N1CCOCC1)NC(C(=O)NC(C(=O)NC(CC2CC=CCC2)C(O)C(O)CC(C)C)Cc3nc(sc3)N)Cc4ccccc4 | | InChi: | InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1 | | Definition date: | 2006-02-27 | | Last modified: | 2011-06-04 | | Identifier: | N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide |
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 | | L21 | | Name: | 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine | | Formula: | C10 H13 N5 | | SMILES: | N=1C2=C(N=CN(C2=NC=1)CC=C(/C)C)N | | InChi: | InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 | | Definition date: | 2008-12-19 | | Last modified: | 2011-06-04 | | Identifier: | 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine |
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 | | LAN | | Name: | LANOSTEROL | | Formula: | C30 H50 O | | SMILES: | OC4C(C3CCC1=C(CCC2(C(C(C)CCC=C(/C)C)CCC12C)C)C3(C)CC4)(C)C | | InChi: | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 | | Definition date: | 2004-08-18 | | Last modified: | 2011-06-04 | | Identifier: | (3beta)-lanosta-8,24-dien-3-ol |
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 | | LEG | | Name: | 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE | | Formula: | C15 H20 O | | SMILES: | O=C(c1ccc(cc1)CCCCCC)C=C | | InChi: | InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3 | | Definition date: | 2007-05-29 | | Last modified: | 2011-06-04 | | Identifier: | 1-(4-hexylphenyl)prop-2-en-1-one |
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 | | LEO | | Name: | D-LIMONENE 1,2-EPOXIDE | | Formula: | C10 H16 O | | SMILES: | O1C2(C)CCC(/C(=C)C)CC12 | | InChi: | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1S,4R,6R)-1-methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane |
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 | | 11N | | Name: | 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine | | Formula: | C22 H24 N2 O2 | | SMILES: | O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)C=Cc4ccccc4 | | InChi: | InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+ | | Definition date: | 2008-01-10 | | Last modified: | 2011-06-04 | | Identifier: | 1-{1'-[(2E)-3-phenylprop-2-enoyl]spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine |
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 | | K84 | | Name: | (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one | | Formula: | C25 H37 N3 O2 | | SMILES: | O=C(c1nnc(o1)c2ncccc2)CCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C25H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9- | | Definition date: | 2009-10-20 | | Last modified: | 2011-06-04 | | Identifier: | (9Z)-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]octadec-9-en-1-one |
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 | | 13T | | Name: | 13-DEOXYTEDANOLIDE | | Formula: | C32 H50 O10 | | SMILES: | O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C)C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=CC)C)C)C)C | | InChi: | InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1 | | Definition date: | 2007-03-01 | | Last modified: | 2011-06-04 | | Identifier: | (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy{(2R,3R)-2-methyl-3-[(1S,2Z)-1-methylbut-2-en-1-yl]oxiran-2-yl}methyl]-4-methoxy-5,7,9,11,15-pentamethyloxacyclooctadec-9-ene-2,6,12,16-tetrone (non-preferred name) |
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 | | 14A | | Name: | N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE | | Formula: | C19 H27 Cl N4 O3 | | SMILES: | O=C(N(CC=C)C1CCCC1)c2cc(OCCCONC(=[N@H])N)cc(Cl)c2 | | InChi: | InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23) | | Definition date: | 2005-02-02 | | Last modified: | 2011-06-04 | | Identifier: | 3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-prop-2-en-1-ylbenzamide |
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 | | 156 | | Name: | 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID | | Formula: | C24 H26 O3 | | SMILES: | O=C(O)c1ccc(cc1)C=CC(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C | | InChi: | InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+ | | Definition date: | 2001-09-06 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid |
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 | | KAB | | Name: | KABIRAMIDE C | | Formula: | C48 H75 N5 O14 | | SMILES: | O=C(C(C)C(OC)C(C=CN(C)CO)C)CCC(C)C(OC)CC4OC(=O)CC(OC(O)N)CC(C)CC(O)C(C)C(OC)c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C | | InChi: | InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1 | | Definition date: | 2003-09-19 | | Last modified: | 2011-06-04 | | Identifier: | (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one |
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 | | 186 | | Name: | [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER | | Formula: | C23 H24 N2 O5 | | SMILES: | O=CC(=O)C=CC(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C | | InChi: | InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1 | | Definition date: | 2004-08-18 | | Last modified: | 2011-06-04 | | Identifier: | Nalpha-[(benzyloxy)carbonyl]-N-[(1S,2E)-1-methyl-4,5-dioxopent-2-en-1-yl]-D-phenylalaninamide |
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 | | KIQ | | Name: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE | | Formula: | C19 H17 F6 N5 O | | SMILES: | Fc1cc(c(F)cc1F)C2C(N)CC(=CC2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F | | InChi: | InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1 | | Definition date: | 2006-09-05 | | Last modified: | 2011-06-04 | | Identifier: | (1S,6R)-3-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine |
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 | | MDE | | Name: | 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A | | Formula: | C33 H55 N7 O18 P3 S2 | | SMILES: | O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1 | | Definition date: | 2003-07-10 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3R,5S,10R,20E,23S)-3,5,10-trihydroxy-8,8-dimethyl-3,5-dioxido-9,14,19,26-tetraoxo-23-pentyl-2,4,6-trioxa-18,24-dithia-11,15-diaza-3,5-diphosphahexacos-20-en-1-yl]tetrahydrofuran-2-yl}-7H-purin-9-ium (non-preferred name) |
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 | | MI4 | | Name: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | Formula: | C36 H54 O3 | | SMILES: | OC6C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/CC(O)CC34CC5CC(C3)CC(C4)C5)C)C6 | | InChi: | InChI=1S/C36H54O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h4,6,9-10,23,26-28,30-34,37-39H,2,5,7-8,11-22H2,1,3H3/b6-4+,29-10+/t23-,26-,27+,28-,30+,31+,32-,33+,34+,35+,36-/m0/s1 | | Definition date: | 2008-05-13 | | Last modified: | 2011-06-04 | | Identifier: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | MIB | | Name: | (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE | | Formula: | C13 H13 N O | | SMILES: | O=C(C=Cc2c1ccccc1n(c2)C)C | | InChi: | InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+ | | Definition date: | 2005-06-01 | | Last modified: | 2011-06-04 | | Identifier: | (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one |
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 | | AXB | | Name: | N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide | | Formula: | C24 H21 N5 O6 S2 | | SMILES: | O=C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6 | | InChi: | InChI=1S/C24H21N5O6S2/c25-17-18(20(31)19(17)30)29-5-3-12-2-1-11(7-13(12)9-29)8-26-23(33)21-27-22(32)16-14-4-6-37(34,35)10-15(14)36-24(16)28-21/h1-2,7H,3-6,8-10,25H2,(H,26,33)(H,27,28,32) | | Definition date: | 2008-07-10 | | Last modified: | 2011-06-04 | | Identifier: | N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide |
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 | | AXF | | Name: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE | | Formula: | C24 H42 N4 O4 S2 | | SMILES: | O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C | | InChi: | InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1 | | Definition date: | 2005-12-07 | | Last modified: | 2011-06-04 | | Identifier: | (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butanamide |
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 | | AXQ | | Name: | {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | Formula: | C31 H55 N5 O7 S2 | | SMILES: | O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C | | InChi: | InChI=1S/C31H55N5O7S2/c1-9-10-13-32-29(41)25(19(2)3)36-26(38)20(4)16-24(37)22-17-44-14-11-12-15-45-18-23(35-30(42)43-31(6,7)8)28(40)33-21(5)27(39)34-22/h11-12,19-25,37H,9-10,13-18H2,1-8H3,(H,32,41)(H,33,40)(H,34,39)(H,35,42)(H,36,38)/b12-11+/t20-,21+,22+,23+,24+,25+/m1/s1 | | Definition date: | 2005-12-07 | | Last modified: | 2011-06-04 | | Identifier: | tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate |
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 | | B2S | | Name: | (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one | | Formula: | C15 H20 O6 | | SMILES: | O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C | | InChi: | InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12-,13-,14-,15+/m1/s1 | | Definition date: | 2007-11-26 | | Last modified: | 2011-06-04 | | Identifier: | (3alpha,7beta)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one |
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 | | B4D | | Name: | (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide | | Formula: | C11 H14 Cl N3 O4 S3 | | SMILES: | O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC/C=C)N | | InChi: | InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1 | | Definition date: | 2009-08-06 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide |
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