 | | 4UO | | Name: | 2,3-dihydroxanthosine | | Formula: | C10 H12 N4 O6 | | SMILES: | O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O | | InChi: | InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 | | Synonyms: | Xanthosine | | Definition date: | 2015-06-01 | | Last modified: | 2020-06-17 | | Release date: | 2015-07-01 | | Identifier: | 2,3-dihydroxanthosine |
|
 | | 4V6 | | Name: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide | | Formula: | C10 H13 Cl N2 O2 S | | SMILES: | c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O | | InChi: | InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1 | | Synonyms: | BPAM-321 | | Definition date: | 2015-06-04 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-17 | | Identifier: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide |
|
 | | 4VO | | Name: | (2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m
ethanonaphtho[2,1-g]indol-10-ol | | Formula: | C28 H32 N2 O2 | | SMILES: | C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC | | InChi: | InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1 | | Synonyms: | BU72 | | Definition date: | 2015-06-06 | | Last modified: | 2020-06-17 | | Release date: | 2015-08-05 | | Identifier: | (2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol |
|
 | | 4WW | | Name: | bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]
diiron(2+) | | Formula: | C8 H6 Fe2 N2 O3 S2 | | SMILES: | O=C1[Fe]|2(S|3CCCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+] | | InChi: | InChI=1S/C3H6S2.2CN.3CO.2Fe/c4-2-1-3-5 | | Synonyms: | propane-dithiolato-bridged [2Fe2S] cluster | | Definition date: | 2015-06-15 | | Last modified: | 2020-06-17 | | Release date: | 2015-11-11 |
|
 | | 4WX | | Name: | bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(sulfanediyldimethanethiolatato-1kappaS:2kappaS)diiron(2+) | | Formula: | C7 H4 Fe2 N2 O3 S3 | | SMILES: | O=C1[Fe]|2(S|3CSCS|2[Fe]1|3(C#N)C#[O+])(C#N)C#[O+] | | InChi: | InChI=1S/C2H4S3.2CN.3CO.2Fe/c3-1-5-2-4 | | Synonyms: | sulfuro-dimethyl-dithiolato-bridged [2Fe2S] cluster | | Definition date: | 2015-06-15 | | Last modified: | 2020-06-17 | | Release date: | 2015-11-11 |
|
 | | 4XW | | Name: | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid | | Formula: | C20 H36 O2 | | SMILES: | C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C | | InChi: | InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1 | | Synonyms: | 9-cis-13,14-dihydroretinoic acid | | Definition date: | 2015-06-18 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-30 | | Identifier: | (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid |
|
 | | 4YP | | Name: | 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione | | Formula: | C18 H25 N O3 | | SMILES: | CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C | | InChi: | InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+ | | Synonyms: | rhodoquinone-2 | | Definition date: | 2015-06-26 | | Last modified: | 2020-06-17 | | Release date: | 2015-08-05 | | Identifier: | 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione |
|
 | | 4Z5 | | Name: | 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea | | Formula: | C23 H29 F N6 O | | SMILES: | O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC)C)NCCC(C)(C)C | | InChi: | InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30) | | Synonyms: | LY3009120 | | Definition date: | 2015-06-29 | | Last modified: | 2020-06-17 | | Release date: | 2015-07-15 | | Identifier: | 1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea |
|
 | | 513 | | Name: | 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE | | Formula: | C9 H8 Br N S | | SMILES: | Brc2cc1c(scc1CN)cc2 | | InChi: | InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2 | | Synonyms: | FRAGMENT CC33513 | | Definition date: | 2011-12-08 | | Last modified: | 2020-06-17 | | Identifier: | 1-(5-bromo-1-benzothiophen-3-yl)methanamine |
|
 | | 515 | | Name: | 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHTHOIC
ACID | | Formula: | C40 H37 N3 O10 | | SMILES: | O=C(O)c1ccccc1N(C(=O)C(=O)O)c3c2c(cccc2)c(cc3)CC(NC(=O)C)C(=O)NCCCCCOc5c(cc4c(cccc4)c5)C(=O)O | | InChi: | InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1 | | Synonyms: | COMPOUND 23 | | Definition date: | 2003-01-30 | | Last modified: | 2020-06-17 | | Identifier: | 3-[(5-{[(2S)-2-(acetylamino)-3-{4-[(carboxycarbonyl)(2-carboxyphenyl)amino]naphthalen-1-yl}propanoyl]amino}pentyl)oxy]naphthalene-2-carboxylic acid (non-preferred name) |
|
 | | 51G | | Name: | gentamicin C1 | | Formula: | C21 H43 N5 O7 | | SMILES: | OC1C(NC)C(C)(O)COC1OC2C(CC(N)C(C2O)OC3OC(CCC3N)C(NC)C)N | | InChi: | InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 | | Synonyms: | (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydrox
ycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside | | Definition date: | 2015-07-09 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-16 | | Identifier: | (1S,2S,3R,4S,6R)-4,6-diamino-3-({(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside |
|
 | | 51Q | | Name: | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid | | Formula: | C6 H7 N3 O4 S | | SMILES: | OC(=O)C(SC=1C(=O)NC(O)=NN=1)C | | InChi: | InChI=1S/C6H7N3O4S/c1-2(5(11)12)14-4-3(10)7-6(13)9-8-4/h2H,1H3,(H,11,12)(H2,7,9,10,13)/t2-/m0/s1 | | Synonyms: | TyC5-03 | | Definition date: | 2015-07-13 | | Last modified: | 2020-06-17 | | Release date: | 2016-10-19 | | Identifier: | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid |
|
 | | 52I | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2
-en-1-one | | Formula: | C28 H32 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C | | InChi: | InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1 | | Synonyms: | (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
|
 | | 52L | | Name: | DAHP Oxime | | Formula: | C7 H14 N O10 P | | SMILES: | N(/O)=C(C(O)=O)CC(C(O)C(COP(O)(O)=O)O)O | | InChi: | InChI=1S/C7H14NO10P/c9-4(1-3(8-14)7(12)13)6(11)5(10)2-18-19(15,16)17/h4-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/b8-3+/t4-,5-,6+/m1/s1 | | Synonyms: | (2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid | | Definition date: | 2015-07-16 | | Last modified: | 2020-06-17 | | Release date: | 2016-08-10 | | Identifier: | (2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid |
|
 | | 52U | | Name: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl
[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate | | Formula: | C29 H40 N2 O8 S | | SMILES: | c4cc(S(N(CC(O)C(NC(OC2C1C(OCC1)OCC2)=O)Cc3ccccc3)CC(C)C)(=O)=O)ccc4OC | | InChi: | InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1 | | Synonyms: | GRL-0476 | | Definition date: | 2015-07-20 | | Last modified: | 2020-06-17 | | Release date: | 2016-01-13 | | Identifier: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
|
 | | 52Z | | Name: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl
[(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate | | Formula: | C30 H42 N2 O10 S | | SMILES: | c1cc(ccc1S(=O)(N(CC(C(Cc2ccc(cc2)OC)NC(OC3C4C(O)COC4OCC3)=O)O)CC(C)C)=O)OC | | InChi: | InChI=1S/C30H42N2O10S/c1-19(2)16-32(43(36,37)23-11-9-22(39-4)10-12-23)17-25(33)24(15-20-5-7-21(38-3)8-6-20)31-30(35)42-27-13-14-40-29-28(27)26(34)18-41-29/h5-12,19,24-29,33-34H,13-18H2,1-4H3,(H,31,35)/t24-,25+,26-,27-,28-,29-/m0/s1 | | Synonyms: | GRL-085 | | Definition date: | 2015-07-20 | | Last modified: | 2020-06-17 | | Release date: | 2016-01-13 | | Identifier: | (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
|
 | | 532 | | Name: | (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one | | Formula: | C19 H16 N4 O S | | SMILES: | O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C | | InChi: | InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1 | | Synonyms: | WAY-253284 | | Definition date: | 2011-06-03 | | Last modified: | 2020-06-17 | | Identifier: | (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one |
|
 | | 53I | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y
l]prop-2-en-1-one | | Formula: | C28 H30 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C=C(/C)C | | InChi: | InChI=1S/C28H30N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1 | | Synonyms: | (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr
op-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
|
 | | 53J | | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y
l]prop-2-en-1-one | | Formula: | C28 H30 N6 O3 | | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4C=C(/C)C | | InChi: | InChI=1S/C28H30N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-12,14-16,23H,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1 | | Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl)pr
op-2-en-1-one | | Definition date: | 2012-04-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-02-08 | | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
|
 | | 547 | | Name: | 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE | | Formula: | C25 H26 N4 O | | SMILES: | n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5 | | InChi: | InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28) | | Synonyms: | FURANOPYRIDINE 8 | | Definition date: | 2007-01-12 | | Last modified: | 2020-06-17 | | Identifier: | 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine |
|
 | | 557 | | Name: | N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide | | Formula: | C17 H22 F3 N3 O3 S | | SMILES: | O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C | | InChi: | InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1 | | Synonyms: | (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide | | Definition date: | 2010-11-23 | | Last modified: | 2020-06-17 | | Identifier: | N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide |
|
 | | 55V | | Name: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine | | Formula: | C19 H24 N4 O3 | | SMILES: | C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N | | InChi: | InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23) | | Synonyms: | 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine | | Definition date: | 2009-01-13 | | Last modified: | 2020-06-17 | | Identifier: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine |
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 | | 55X | | Name: | S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12
-dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl}
(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta
[a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name) | | Formula: | C48 H75 N7 O15 P2 S | | SMILES: | C(SC(C(C)CCCC(C)C4CCC3C4(CCC2C1(CCC(=O)C=C1CCC23)C)C)=O)CNC(=O)CCNC(=O)C(O)C(COP(OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)OP(O)(=O)O)(O)=O)(C)C | | InChi: | InChI=1S/C48H75N7O15P2S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)73-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-68-72(65,66)67-23-35-39(70-71(62,63)64)38(58)44(69-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35?,38?,39?,40?,44?,47+,48-/m1/s1 | | Synonyms: | S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxi
do-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl}
(2S,6R)-6-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta
[a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name) | | Definition date: | 2015-07-31 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-17 | | Identifier: | S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,7-dihydroxy-6,6-dimethyl-3-oxido-8,12-dioxo-2,4-dioxa-9,13-diaza-3lambda~5~-phosphapentadecan-15-yl} (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate (non-preferred name) |
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 | | 56S | | Name: | propan-2-yl dodecanoate | | Formula: | C15 H30 O2 | | SMILES: | C(CC(OC(C)C)=O)CCCCCCCCC | | InChi: | InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3 | | Synonyms: | Isopropyl laurate | | Definition date: | 2015-08-05 | | Last modified: | 2020-06-17 | | Release date: | 2015-09-30 | | Identifier: | propan-2-yl dodecanoate |
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 | | 57D | | Name: | chrysin | | Formula: | C15 H10 O4 | | SMILES: | O=C1c3c(OC(=C1)c2ccccc2)cc(O)cc3O | | InChi: | InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H | | Synonyms: | 5,7-dihydroxy-2-phenyl-4H-chromen-4-one | | Definition date: | 2008-09-01 | | Last modified: | 2020-06-17 | | Identifier: | 5,7-dihydroxy-2-phenyl-4H-chromen-4-one |
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