 | | XLX | | Name: | 4,4'-(ethylenediimino)bis[4-oxobutyrate] | | Formula: | C11 H18 N2 O6 | | SMILES: | O=C(NCCNC(=O)CCC(=O)O)CCCC(=O)O | | InChi: | InChI=1S/C11H18N2O6/c14-8(2-1-3-10(16)17)12-6-7-13-9(15)4-5-11(18)19/h1-7H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19) | | Synonyms: | 1,2-bis(maleimido)ethane, hydrolyzed open form | | Definition date: | 2012-08-06 | | Last modified: | 2021-03-13 | | Identifier: | 5-({2-[(3-carboxypropanoyl)amino]ethyl}amino)-5-oxopentanoic acid |
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 | | HVV | | Name: | (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one | | Formula: | C12 H19 N O3 | | SMILES: | CC=CCC=[C@H]CCC1(NC(=O)CC1O)O | | InChi: | InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1 | | Synonyms: | cerulenin, bound form | | Definition date: | 2018-07-26 | | Last modified: | 2021-03-13 | | Release date: | 2019-07-31 | | Identifier: | (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one |
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 | | HWS | | Name: | COPROGEN | | Formula: | C35 H53 Fe N6 O13 | | SMILES: | C6(C1NC(=O)C(CCCN3O[Fe]245(ON(CCC1)C(C=C(/C)CCO)=O2)O=C(N(CCCC(C(OCCC(=CC3=O4)C)=O)NC(C)=O)O5)[C@H]=C(CCO)C)N6)=O | | InChi: | InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43 | | Synonyms: | {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron | | Definition date: | 2018-07-27 | | Last modified: | 2021-03-13 | | Release date: | 2019-04-10 | | Identifier: | {5-[(hydroxy-kappaO){3-[5-(3-{(hydroxy-kappaO)[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N~2~-acetyl-N~5~-hydroxy-kappaO-N~5~-[5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)}iron |
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 | | HXG | | Name: | 1,2-dihexanoyl-sn-glycero-3-phosphocholine | | Formula: | C20 H41 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC | | InChi: | InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1 | | Synonyms: | (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide | | Definition date: | 2014-07-09 | | Last modified: | 2021-03-13 | | Release date: | 2015-03-04 | | Identifier: | (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide |
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 | | XNV | | Name: | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | | Formula: | C26 H31 N5 O7 | | SMILES: | O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C | | InChi: | InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1 | | Synonyms: | AG7404, bound form | | Definition date: | 2011-01-14 | | Last modified: | 2021-03-13 | | Identifier: | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
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 | | X8M | | Name: | IPRATROPIUM | | Formula: | C20 H30 N O3 | | SMILES: | O=C(OC2CC1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO | | InChi: | InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19-,21-/m0/s1 | | Synonyms: | (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE | | Definition date: | 2010-03-10 | | Last modified: | 2021-03-13 | | Identifier: | (3-endo,8-anti)-3-{[(2R)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane |
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 | | HYQ | | Name: | REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE | | Formula: | C20 H18 N2 O4 | | SMILES: | [O-][N+](=O)c2c1c(cccc1)c(cc2)N4C(=O)C5C3CCC(CC3)C5C4=O | | InChi: | InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+ | | Synonyms: | (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE | | Definition date: | 2004-10-28 | | Last modified: | 2021-03-13 | | Identifier: | (3aR,4R,7S,7aS)-2-(4-nitronaphthalen-1-yl)hexahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione |
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 | | HZM | | Name: | 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid | | Formula: | C28 H36 N4 O4 S | | SMILES: | C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC4 | | InChi: | InChI=1S/C28H36N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6,8-9,11-12,18-19,26H,3-5,7,10,13-17H2,1-2H3,(H,30,33)(H,34,35)/t26-/m0/s1 | | Synonyms: | 2-{(S)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form | | Definition date: | 2018-08-01 | | Last modified: | 2021-03-13 | | Release date: | 2018-11-21 | | Identifier: | 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
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 | | JN3 | | Name: | CHENODEOXYCHOLIC ACID | | Formula: | C24 H40 O4 | | SMILES: | O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C | | InChi: | InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 | | Synonyms: | (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID | | Definition date: | 2007-01-02 | | Last modified: | 2021-03-13 | | Identifier: | (3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid |
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 | | HZV | | Name: | 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid | | Formula: | C28 H36 N4 O4 S | | SMILES: | C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC4 | | InChi: | InChI=1S/C28H36N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6,8-9,11-12,18-19,26H,3-5,7,10,13-17H2,1-2H3,(H,30,33)(H,34,35)/t26-/m1/s1 | | Synonyms: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form | | Definition date: | 2018-08-01 | | Last modified: | 2021-03-13 | | Release date: | 2018-11-21 | | Identifier: | 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
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 | | Z96 | | Name: | tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate | | Formula: | C28 H32 Cl N5 O3 | | SMILES: | Cn1cncc1[CH](O)C2=Cc3cccnc3[CH](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25 | | InChi: | InChI=1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4/h5-9,14-17,25-26,35H,10-13H2,1-4H3/t25-,26+/m0/s1 | | Synonyms: | 1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE | | Definition date: | 2009-12-12 | | Last modified: | 2021-03-13 |
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 | | Z99 | | Name: | 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine | | Formula: | C20 H19 N O5 | | SMILES: | N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O | | InChi: | InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1 | | Synonyms: | (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid | | Definition date: | 2009-12-01 | | Last modified: | 2021-03-13 | | Identifier: | (1S,2S)-2-[(2S)-2-azanyl-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid |
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 | | YPP | | Name: | Hydrolyzed piperacillin | | Formula: | C23 H29 N5 O8 S | | SMILES: | O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3 | | InChi: | InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1 | | Synonyms: | (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Definition date: | 2011-01-06 | | Last modified: | 2021-03-13 | | Identifier: | (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | I1E | | Name: | 1-phenylpropan-1-one | | Formula: | C9 H10 O | | SMILES: | O=C(c1ccccc1)CC | | InChi: | InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | | Synonyms: | 1-phenyl-2-propen-1-one, bound form | | Definition date: | 2011-07-26 | | Last modified: | 2021-03-13 | | Identifier: | 1-phenylpropan-1-one |
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 | | XBT | | Name: | 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole | | Formula: | C7 H13 N S | | SMILES: | CC[CH](C)C1=NCCS1 | | InChi: | InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3/t6-/m1/s1 | | Synonyms: | 2-sec-butyl-4,5-dihydrothiazole | | Definition date: | 2009-12-16 | | Last modified: | 2021-03-13 | | Identifier: | 2-[(2R)-butan-2-yl]-4,5-dihydro-1,3-thiazole |
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 | | YR3 | | Name: | (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol | | Formula: | C28 H42 O5 | | SMILES: | O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO | | InChi: | InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1 | | Synonyms: | (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol | | Definition date: | 2008-01-17 | | Last modified: | 2021-03-13 | | Identifier: | (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol |
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 | | ZBT | | Name: | 2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole | | Formula: | C7 H13 N S | | SMILES: | CC[CH](C)C1=NCCS1 | | InChi: | InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3/t6-/m0/s1 | | Synonyms: | 2-sec-butyl-4,5-dihydrothiazole | | Definition date: | 2009-12-16 | | Last modified: | 2021-03-13 | | Identifier: | 2-[(2S)-butan-2-yl]-4,5-dihydro-1,3-thiazole |
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 | | XCT | | Name: | 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE | | Formula: | C10 H16 N3 O7 P | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)CC2)COP(=O)(O)O | | InChi: | InChI=1S/C10H16N3O7P/c11-8-3-4-13(10(15)12-8)9-2-1-6(14)7(20-9)5-19-21(16,17)18/h3-4,6-7,9,14H,1-2,5H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1 | | Synonyms: | 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE | | Definition date: | 2006-06-20 | | Last modified: | 2021-03-13 | | Identifier: | 4-amino-1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)pyrimidin-2(1H)-one |
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 | | I2P | | Name: | D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE | | Formula: | C6 H15 O15 P3 | | SMILES: | O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6+/m0/s1 | | Synonyms: | D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2R,3S,4S,5S,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)] |
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 | | XD1 | | Name: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C8 H14 N2 O3 S | | SMILES: | O=C(O)C1NC(SC1(C)C)C(N)C=O | | InChi: | InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1 | | Synonyms: | 6-aminopenicillian, bound form | | Definition date: | 2010-06-08 | | Last modified: | 2021-03-13 | | Identifier: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | XD2 | | Name: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | Formula: | C18 H20 N6 O5 S2 | | SMILES: | O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C | | InChi: | InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1 | | Synonyms: | Cefamandole, bound form | | Definition date: | 2010-06-09 | | Last modified: | 2021-03-13 | | Identifier: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | I3C | | Name: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid | | Formula: | C8 H4 I3 N O4 | | SMILES: | Ic1c(C(=O)O)c(I)c(c(I)c1N)C(=O)O | | InChi: | InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16) | | Synonyms: | 5-Amino-2,4,6-triiodoisophthalic acid | | Definition date: | 2008-08-11 | | Last modified: | 2021-03-13 | | Identifier: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid |
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 | | I3E | | Name: | 1-(4-ethylphenyl)propan-1-one | | Formula: | C11 H14 O | | SMILES: | O=C(c1ccc(cc1)CC)CC | | InChi: | InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3 | | Synonyms: | 1-(4-ethylphenyl)prop-2-en-1-one, bound form | | Definition date: | 2011-07-26 | | Last modified: | 2021-03-13 | | Identifier: | 1-(4-ethylphenyl)propan-1-one |
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 | | XE4 | | Name: | 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) | | Formula: | C26 H34 O3 | | SMILES: | OC3C(=C)/C(=CC=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3 | | InChi: | InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1 | | Synonyms: | 21-NOR-CALCITRIOL-20(22),23-DIYNE | | Definition date: | 2006-06-20 | | Last modified: | 2021-03-13 | | Identifier: | (1R,3S,5Z)-5-{(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
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 | | WZB | | Name: | (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE | | Formula: | C20 H30 N2 O6 S2 | | SMILES: | O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N | | InChi: | InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1 | | Synonyms: | 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE | | Definition date: | 2009-11-23 | | Last modified: | 2021-03-13 | | Identifier: | (9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate |
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