 | | HQ9 | | Name: | 2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid | | Formula: | C8 H8 O4 | | SMILES: | O=C(O)CC1=CC(=O)C=CC1O | | InChi: | InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1 | | Definition date: | 2012-11-30 | | Last modified: | 2014-09-05 | | Release date: | 2013-07-24 | | Identifier: | [(6S)-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid |
|
 | | KFZ | | Name: | 2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL | | Formula: | C14 H12 Cl2 N4 O S | | SMILES: | Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)CC | | InChi: | InChI=1S/C14H12Cl2N4OS/c1-2-10-6-12(21)20-13(17-10)18-14(19-20)22-7-8-5-9(15)3-4-11(8)16/h3-6,21H,2,7H2,1H3 | | Definition date: | 2011-08-02 | | Last modified: | 2014-09-05 | | Identifier: | 2-[(2,5-dichlorobenzyl)sulfanyl]-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol |
|
 | | 68Z | | Name: | 1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate | | Formula: | C11 H16 N5 O7 P | | SMILES: | O=P(O)(O)OCC3CC(N2C=1N=C(NC(=O)C=1NC2=O)N)CC3O | | InChi: | InChI=1S/C11H16N5O7P/c12-10-14-8-7(9(18)15-10)13-11(19)16(8)5-1-4(6(17)2-5)3-23-24(20,21)22/h4-6,17H,1-3H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t4-,5-,6+/m1/s1 | | Definition date: | 2013-12-15 | | Last modified: | 2014-09-05 | | Release date: | 2014-06-04 | | Identifier: | [(1R,2S,4R)-4-(2-amino-6,8-dioxo-1,6,7,8-tetrahydro-9H-purin-9-yl)-2-hydroxycyclopentyl]methyl dihydrogen phosphate |
|
 | | LKF | | Name: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine | | Formula: | C18 H24 N6 O2 | | SMILES: | n2ccn4c(c1cn(nc1)CC(OC)C)c(nc4c2N3CCOCC3)C | | InChi: | InChI=1S/C18H24N6O2/c1-13(25-3)11-23-12-15(10-20-23)16-14(2)21-18-17(19-4-5-24(16)18)22-6-8-26-9-7-22/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m0/s1 | | Definition date: | 2012-09-28 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-16 | | Identifier: | 3-{1-[(2S)-2-methoxypropyl]-1H-pyrazol-4-yl}-2-methyl-8-(morpholin-4-yl)imidazo[1,2-a]pyrazine |
|
 | | N85 | | Name: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine | | Formula: | C16 H19 N3 O7 | | SMILES: | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3 | | InChi: | InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1 | | Definition date: | 2012-11-21 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-11 | | Identifier: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine |
|
 | | 7L0 | | Name: | N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide | | Formula: | C14 H13 N5 O3 S | | SMILES: | O=S(=O)(c3cc(c1cn2nc(nc2cc1)NC(=O)C)cnc3)C | | InChi: | InChI=1S/C14H13N5O3S/c1-9(20)16-14-17-13-4-3-10(8-19(13)18-14)11-5-12(7-15-6-11)23(2,21)22/h3-8H,1-2H3,(H,16,18,20) | | Definition date: | 2012-03-26 | | Last modified: | 2014-09-05 | | Identifier: | N-{6-[5-(methylsulfonyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl}acetamide |
|
 | | 2A8 | | Name: | 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE | | Formula: | C21 H18 N2 O | | SMILES: | O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4 | | InChi: | InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2 | | Definition date: | 2011-08-18 | | Last modified: | 2014-09-05 | | Identifier: | 2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one |
|
 | | A2K | | Name: | (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one | | Formula: | C35 H37 N O2 | | SMILES: | O=C(C1CC1)C6C(C=C)CC7C3C(=C2C(=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC67C | | InChi: | InChI=1S/C35H37NO2/c1-3-21-18-31-29-14-12-25-17-27(37)13-15-28(25)32(29)30(19-35(31,2)33(21)34(38)24-10-11-24)23-8-6-22(7-9-23)26-5-4-16-36-20-26/h3-9,16-17,20-21,24,29-31,33H,1,10-15,18-19H2,2H3/t21-,29+,30-,31+,33-,35+/m1/s1 | | Definition date: | 2011-09-27 | | Last modified: | 2014-09-05 | | Identifier: | (11alpha,14beta,16alpha,17alpha)-17-(cyclopropylcarbonyl)-16-ethenyl-11-[4-(pyridin-3-yl)phenyl]estra-4,9-dien-3-one |
|
 | | 46B | | Name: | {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PHENOXY}ACETIC ACID | | Formula: | C19 H20 Br N3 O3 | | SMILES: | O=C(O)COc3ccc(c1nc2ccc(Br)cn2c1NCCCC)cc3 | | InChi: | InChI=1S/C19H20BrN3O3/c1-2-3-10-21-19-18(22-16-9-6-14(20)11-23(16)19)13-4-7-15(8-5-13)26-12-17(24)25/h4-9,11,21H,2-3,10,12H2,1H3,(H,24,25) | | Definition date: | 2011-12-15 | | Last modified: | 2014-09-05 | | Release date: | 2012-10-19 | | Identifier: | {4-[6-bromo-3-(butylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy}acetic acid |
|
 | | AVQ | | Name: | 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL | | Formula: | C13 H10 Cl2 N4 O S | | SMILES: | Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C | | InChi: | InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3 | | Definition date: | 2011-08-02 | | Last modified: | 2014-09-05 | | Identifier: | 2-[(2,5-dichlorobenzyl)sulfanyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol |
|
 | | D51 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Formula: | C37 H48 N10 O15 P2 | | SMILES: | O=C4NC(=O)NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C345)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O | | InChi: | InChI=1S/C37H48N10O15P2/c1-17-9-21-22(10-18(17)2)47-36(3,39)11-20(19-7-5-4-6-8-19)37(47)33(43-35(54)44-34(37)53)45(21)12-23(48)27(50)24(49)13-59-63(55,56)62-64(57,58)60-14-25-28(51)29(52)32(61-25)46-16-42-26-30(38)40-15-41-31(26)46/h4-10,15-16,20,23-25,27-29,32-33,48-52H,11-14,39H2,1-3H3,(H,55,56)(H,57,58)(H2,38,40,41)(H2,43,44,53,54)/t20-,23-,24+,25+,27-,28+,29+,32+,33-,36+,37-/m0/s1 | | Definition date: | 2014-08-05 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-10 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
|
 | | D52 | | Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate | | Formula: | C42 H50 N10 O15 P2 | | SMILES: | O=C4NC(=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O | | InChi: | InChI=1S/C42H50N10O15P2/c1-22-15-26-27(16-23(22)2)52(42(44,25-11-7-4-8-12-25)14-13-24-9-5-3-6-10-24)32-38(48-41(59)49-39(32)58)50(26)17-28(53)33(55)29(54)18-64-68(60,61)67-69(62,63)65-19-30-34(56)35(57)40(66-30)51-21-47-31-36(43)45-20-46-37(31)51/h3-12,15-16,20-21,28-30,32-35,40,53-57H,13-14,17-19,44H2,1-2H3,(H,60,61)(H,62,63)(H2,43,45,46)(H,49,58,59)/t28-,29+,30+,32-,33-,34+,35+,40+,42-/m0/s1 | | Definition date: | 2014-08-05 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-10 | | Identifier: | (2R,3S,4S)-5-[(4aS)-5-[(1S)-1-amino-1,3-diphenylpropyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
|
 | | D69 | | Name: | [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C43 H52 N10 O15 P2 | | SMILES: | O=C2NC(=O)NC5N(c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4ccccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O | | InChi: | InChI=1S/C43H52N10O15P2/c1-22-13-28-29(14-23(22)2)52(40-43(51-28,41(59)50-42(60)49-40)27(25-11-7-4-8-12-25)16-26(44)15-24-9-5-3-6-10-24)17-30(54)34(56)31(55)18-65-69(61,62)68-70(63,64)66-19-32-35(57)36(58)39(67-32)53-21-48-33-37(45)46-20-47-38(33)53/h3-14,20-21,27,30-32,34-36,39-40,44,51,54-58H,15-19H2,1-2H3,(H,61,62)(H,63,64)(H2,45,46,47)(H2,49,50,59,60)/b44-26+/t27-,30-,31+,32+,34-,35+,36+,39+,40-,43-/m0/s1 | | Definition date: | 2014-08-05 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-10 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3Z)-3-imino-1,4-diphenylbutyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
|
 | | D73 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate | | Formula: | C37 H46 N10 O15 P2 | | SMILES: | O=C2NC(=O)N=C3N(c1cc(c(cc1NC23C(c4ccccc4)CC(=[N@H])C)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC7OC(n6cnc5c(ncnc56)N)C(O)C7O | | InChi: | InChI=1S/C37H46N10O15P2/c1-17-9-22-23(10-18(17)2)46(34-37(45-22,35(53)44-36(54)43-34)21(11-19(3)38)20-7-5-4-6-8-20)12-24(48)28(50)25(49)13-59-63(55,56)62-64(57,58)60-14-26-29(51)30(52)33(61-26)47-16-42-27-31(39)40-15-41-32(27)47/h4-10,15-16,21,24-26,28-30,33,38,45,48-52H,11-14H2,1-3H3,(H,55,56)(H,57,58)(H2,39,40,41)(H,44,53,54)/b38-19+/t21-,24-,25+,26+,28-,29+,30+,33+,37-/m0/s1 | | Definition date: | 2014-08-05 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-10 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name) |
|
 | | PQW | | Name: | N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide | | Formula: | C27 H27 N5 O2 S2 | | SMILES: | N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(N)c5sccc5 | | InChi: | InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1 | | Definition date: | 2014-06-18 | | Last modified: | 2014-08-15 | | Release date: | 2014-08-20 | | Identifier: | N-[3-({(3R,5S)-5-[(4-{(E)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)methyl]pyrrolidin-3-yl}oxy)phenyl]thiophene-2-carboximidamide |
|
 | | 6E5 | | Name: | N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide | | Formula: | C29 H31 N5 O2 S2 | | SMILES: | s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5 | | InChi: | InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1 | | Definition date: | 2014-06-18 | | Last modified: | 2014-08-15 | | Release date: | 2014-08-20 | | Identifier: | N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide |
|
 | | 2QH | | Name: | (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine | | Formula: | C25 H22 F3 N5 O | | SMILES: | Fc2ccc(cc2c1cccnc1)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccc(OC)c(c5)C | | InChi: | InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)/t25-/m1/s1 | | Definition date: | 2014-01-08 | | Last modified: | 2014-08-08 | | Release date: | 2014-08-13 | | Identifier: | (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine |
|
 | | Q2T | | Name: | 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline | | Formula: | C24 H28 N6 O2 | | SMILES: | O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCOCC5)C)CCCC | | InChi: | InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3 | | Definition date: | 2014-04-24 | | Last modified: | 2014-08-01 | | Release date: | 2014-08-06 | | Identifier: | 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline |
|
 | | 788 | | Name: | N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide | | Formula: | C24 H19 N5 O | | SMILES: | O=C(NCc1ccccc1)c4ccc3nc(c5nnc(c2ccccc2)n5c3c4)C | | InChi: | InChI=1S/C24H19N5O/c1-16-22-27-28-23(18-10-6-3-7-11-18)29(22)21-14-19(12-13-20(21)26-16)24(30)25-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,30) | | Definition date: | 2014-04-24 | | Last modified: | 2014-08-01 | | Release date: | 2014-08-06 | | Identifier: | N-benzyl-4-methyl-1-phenyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide |
|
 | | UOQ | | Name: | undeca-2-one coenzyme A | | Formula: | C32 H56 N7 O17 P3 S | | SMILES: | O=C(CCCCCCCCC)CSCCNC(=O)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/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-20,22,25-27,31,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t22-,25+,26+,27+,31+/m1/s1 | | Definition date: | 2011-06-10 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | [(2R,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxoundecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name) |
|
 | | 0FQ | | Name: | phenacyl coenzyme A | | Formula: | C29 H42 N7 O17 P3 S | | SMILES: | O=C(c1ccccc1)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O | | InChi: | InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-20(38)31-10-11-57-13-18(37)17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-12-19-23(52-54(42,43)44)22(39)28(51-19)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,19,22-24,28,39-40H,8-14H2,1-2H3,(H,31,38)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t19-,22-,23-,24+,28-/m1/s1 | | Definition date: | 2011-06-10 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | 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-oxo-4-{[3-oxo-3-({2-[(2-oxo-2-phenylethyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name) |
|
 | | 30Q | | Name: | S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name) | | Formula: | C27 H39 N O3 S | | SMILES: | O=C(SCCNC(=O)CC)C(C3CCC4C2CCC1=CC(=O)C=CC1(C2CCC34C)C)C | | InChi: | InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30)/t17-,20-,21+,22-,23-,26-,27+/m0/s1 | | Definition date: | 2014-05-14 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name) |
|
 | | HFQ | | Name: | 2,4-dihydroxyphenacyl coenzyme A | | Formula: | C29 H42 N7 O19 P3 S | | SMILES: | O=C(c1ccc(O)cc1O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O | | InChi: | InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-20(40)31-7-8-59-11-18(39)16-4-3-15(37)9-17(16)38)12-52-58(49,50)55-57(47,48)51-10-19-23(54-56(44,45)46)22(41)28(53-19)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,19,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,40)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t19-,22-,23-,24+,28-/m1/s1 | | Definition date: | 2011-06-10 | | Last modified: | 2014-07-25 | | Release date: | 2014-07-30 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
|
 | | X29 | | Name: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol | | Formula: | C12 H7 Br Cl N3 O2 | | SMILES: | Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O | | InChi: | InChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H | | Definition date: | 2013-06-24 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol |
|
 | | RL1 | | Name: | [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | | Formula: | C22 H17 Br N4 O3 | | SMILES: | Brc1ccc2nnc(n2c1)c3cc(c(O)cc3O)C(=O)N5Cc4c(cccc4)CC5 | | InChi: | InChI=1S/C22H17BrN4O3/c23-15-5-6-20-24-25-21(27(20)12-15)16-9-17(19(29)10-18(16)28)22(30)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12,28-29H,7-8,11H2 | | Definition date: | 2013-06-24 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone |
|
