 | | 1E4 | | Name: | 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol | | Formula: | C33 H31 Cl F N3 O12 S | | SMILES: | O=C(O)c1ccc(nc1)c4cc(OCC(O)C(O)C(O)C(O)COc2c(Cl)cc(c(OC)c2)NC(=O)CSc3ncc(cc3)C(=O)O)cc(F)c4 | | InChi: | InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1 | | Definition date: | 2012-12-18 | | Last modified: | 2013-01-18 | | Release date: | 2013-01-18 | | Identifier: | 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol |
|
 | | 3GW | | Name: | 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate | | Formula: | C22 H29 N3 O18 P2 S | | SMILES: | O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2NC(=O)C)O)C(O)C3O)cc4 | | InChi: | InChI=1S/C22H29N3O18P2S/c1-8(28)23-14-17(31)15(29)11(6-27)41-21(14)42-45(37,38)43-44(35,36)39-7-12-16(30)18(32)20(40-12)25-4-10(19(33)24-22(25)34)13-3-2-9(5-26)46-13/h2-5,11-12,14-18,20-21,27,29-32H,6-7H2,1H3,(H,23,28)(H,35,36)(H,37,38)(H,24,33,34)/t11-,12-,14-,15+,16-,17-,18-,20-,21-/m1/s1 | | Definition date: | 2012-01-13 | | Last modified: | 2013-01-18 | | Release date: | 2013-01-18 | | Identifier: | (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name) |
|
 | | 2GW | | Name: | 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate | | Formula: | C21 H28 N2 O17 P2 | | SMILES: | O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O | | InChi: | InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1 | | Definition date: | 2012-01-04 | | Last modified: | 2013-01-18 | | Release date: | 2013-01-18 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenyl-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
|
 | | IUG | | Name: | 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE | | Formula: | C22 H30 N3 O19 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O)O)O | | InChi: | InChI=1S/C22H31N3O19P2/c26-14-5-6-24(22(32)23-14)20-18(30)16(28)13(41-20)9-40-45(35,36)44-46(37,38)43-21-19(31)17(29)15(27)12(42-21)8-39-7-10-3-1-2-4-11(10)25(33)34/h1-6,12-13,15-21,25,27-31H,7-9H2,(H,33,34)(H,35,36)(H,37,38)(H,23,26,32)/t12-,13-,15+,16-,17+,18-,19-,20-,21-/m1/s1 | | Definition date: | 2012-12-17 | | Last modified: | 2013-01-18 | | Release date: | 2013-01-18 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[({2-[hydroxy(oxido)-lambda~5~-azanyl]benzyl}oxy)methyl]tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
|
 | | LP4 | | Name: | 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose | | Formula: | C34 H66 N O12 P | | SMILES: | O=P(O)(O)OC1C(OC(O)C(NC(=O)CC(O)CCCCCCCCCCC)C1OC(=O)CC(O)CCCCCCCCCCC)CO | | InChi: | InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(47-48(42,43)44)28(25-36)45-34(31)41)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1 | | Definition date: | 2006-12-26 | | Last modified: | 2013-01-08 | | Identifier: | 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose |
|
 | | AA8 | | Name: | Anguinomycin A, bound form | | Formula: | C31 H48 O7 | | SMILES: | O=C(O)CCCC(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)C | | InChi: | InChI=1S/C31H48O7/c1-20(16-22(3)14-15-27(32)12-9-13-28(33)34)10-8-11-21(2)17-24(5)30(37)26(7)31(38)25(6)18-23(4)19-29(35)36/h8,11,14-17,19-20,24-27,31-32,38H,9-10,12-13,18H2,1-7H3,(H,33,34)(H,35,36)/b11-8+,15-14+,21-17+,22-16-,23-19+/t20-,24-,25+,26-,27-,31-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-6,20-dihydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
|
 | | 1C4 | | Name: | (2S)-2-({(3S,5R,9R)-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-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name) | | Formula: | C28 H45 N8 O21 P3 S | | SMILES: | O=C(O)C(NC(=O)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)CCC(=O)O | | InChi: | InChI=1S/C28H45N8O21P3S/c1-28(2,22(42)25(43)31-6-5-16(37)30-7-8-61-10-17(38)35-14(27(44)45)3-4-18(39)40)11-54-60(51,52)57-59(49,50)53-9-15-21(56-58(46,47)48)20(41)26(55-15)36-13-34-19-23(29)32-12-33-24(19)36/h12-15,20-22,26,41-42H,3-11H2,1-2H3,(H,30,37)(H,31,43)(H,35,38)(H,39,40)(H,44,45)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t14-,15+,20+,21+,22-,26+/m0/s1 | | Definition date: | 2012-11-30 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2S)-2-({(3S,5R,9R)-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-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name) |
|
 | | LMB | | Name: | Leptomycin B, bound form | | Formula: | C33 H52 O7 | | SMILES: | O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC | | InChi: | InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid |
|
 | | RJA | | Name: | Ratjadone A, bound form | | Formula: | C28 H44 O6 | | SMILES: | O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C | | InChi: | InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1 | | Definition date: | 2012-10-11 | | Last modified: | 2013-01-04 | | Release date: | 2013-01-04 | | Identifier: | (1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol |
|
 | | 0D2 | | Name: | (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone | | Formula: | C18 H14 N4 O4 | | SMILES: | O=C2NC(=O)NC2(c1ccccc1)C3(C(=O)NC(=O)N3)c4ccccc4 | | InChi: | InChI=1S/C18H14N4O4/c23-13-17(21-15(25)19-13,11-7-3-1-4-8-11)18(12-9-5-2-6-10-12)14(24)20-16(26)22-18/h1-10H,(H2,19,21,23,25)(H2,20,22,24,26)/t17-,18+ | | Definition date: | 2011-12-13 | | Last modified: | 2012-12-28 | | Release date: | 2012-12-28 | | Identifier: | (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-tetrone |
|
 | | 0DX | | Name: | 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | | Formula: | C44 H66 N10 O6 | | SMILES: | O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCOCC7)CCCN8CCOCC8 | | InChi: | InChI=1S/C44H66N10O6/c1-47-15-19-49(20-16-47)9-3-7-45-35-31-33-38-37-34(42(56)53(43(57)39(35)37)13-5-11-51-23-27-59-28-24-51)32-36(46-8-4-10-50-21-17-48(2)18-22-50)40(38)44(58)54(41(33)55)14-6-12-52-25-29-60-30-26-52/h31-32,45-46H,3-30H2,1-2H3 | | Definition date: | 2011-12-19 | | Last modified: | 2012-12-28 | | Release date: | 2012-12-28 | | Identifier: | 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
|
 | | GTZ | | Name: | (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRAZOLO[1,5-A]PIPERIDINE | | Formula: | C6 H10 N4 O4 | | SMILES: | n1nnn2c1C(O)C(O)C(O)C2CO | | InChi: | InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1 | | Definition date: | 2001-10-02 | | Last modified: | 2012-12-21 | | Identifier: | (5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol |
|
 | | CHO | | Name: | GLYCOCHENODEOXYCHOLIC ACID | | Formula: | C26 H43 N O5 | | SMILES: | O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C | | InChi: | InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2012-12-21 | | Identifier: | N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine |
|
 | | 9CR | | Name: | (9cis)-retinoic acid | | Formula: | C20 H28 O2 | | SMILES: | O=C(O)C=C(C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)C | | InChi: | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ | | Definition date: | 2012-12-18 | | Last modified: | 2012-12-21 | | Release date: | 2012-12-21 | | Identifier: | (9cis)-retinoic acid |
|
 | | 32G | | Name: | (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one | | Formula: | C21 H30 N10 O S | | SMILES: | O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCn4c5ncnc(N)c5nc4 | | InChi: | InChI=1S/C21H30N10OS/c22-19-18-20(24-12-23-19)30(13-25-18)8-4-5-9-31-10-14(28-29-31)6-2-1-3-7-16-17-15(11-33-16)26-21(32)27-17/h10,12-13,15-17H,1-9,11H2,(H2,22,23,24)(H2,26,27,32)/t15-,16-,17-/m0/s1 | | Definition date: | 2012-01-19 | | Last modified: | 2012-12-21 | | Release date: | 2012-12-21 | | Identifier: | (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
|
 | | 06F | | Name: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea | | Formula: | C32 H35 N5 O2 | | SMILES: | O=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5 | | InChi: | InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39) | | Definition date: | 2011-12-14 | | Last modified: | 2012-12-14 | | Release date: | 2012-12-14 | | Identifier: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea |
|
 | | 0YQ | | Name: | 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) | | Formula: | C17 H23 N5 O11 | | SMILES: | O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(O)C2O | | InChi: | InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1 | | Definition date: | 2012-09-14 | | Last modified: | 2012-11-23 | | Release date: | 2012-11-23 | | Identifier: | 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name) |
|
 | | 0FT | | Name: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine | | Formula: | C13 H17 N5 O6 | | SMILES: | O=C1C(=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO)C | | InChi: | InChI=1S/C13H17N5O6/c1-6-2-17(13(23)14-11(6)22)3-7-4-18(16-15-7)12-10(21)9(20)8(5-19)24-12/h2,4,8-10,12,19-21H,3,5H2,1H3,(H,14,22,23)/t8-,9-,10+,12+/m0/s1 | | Definition date: | 2012-08-10 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine |
|
 | | 0G0 | | Name: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine | | Formula: | C12 H14 F N5 O6 | | SMILES: | FC1=CN(C(=O)NC1=O)Cc2nnn(c2)C3OC(C(O)C3O)CO | | InChi: | InChI=1S/C12H14FN5O6/c13-6-3-17(12(23)14-10(6)22)1-5-2-18(16-15-5)11-9(21)8(20)7(4-19)24-11/h2-3,7-9,11,19-21H,1,4H2,(H,14,22,23)/t7-,8-,9+,11+/m0/s1 | | Definition date: | 2012-08-10 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine |
|
 | | 0GS | | Name: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide | | Formula: | C21 H24 Br F3 N2 O3 S | | SMILES: | O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)c(Br)c3 | | InChi: | InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1 | | Definition date: | 2012-01-11 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
|
 | | 0GT | | Name: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide | | Formula: | C27 H34 F2 N2 O3 S | | SMILES: | O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc4ccc3ncc(c3c4)CC(F)F | | InChi: | InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1 | | Definition date: | 2012-01-11 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
|
 | | 0GU | | Name: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide | | Formula: | C30 H39 F3 N2 O3 S | | SMILES: | O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc5cc3c(NCC34CCC(F)(F)CC4)c(F)c5 | | InChi: | InChI=1S/C30H39F3N2O3S/c1-28(2,3)22-6-4-5-19(12-22)15-34-25-17-39(37,38)16-21(27(25)36)11-20-13-23-26(24(31)14-20)35-18-29(23)7-9-30(32,33)10-8-29/h4-6,12-14,21,25,27,34-36H,7-11,15-18H2,1-3H3/t21-,25+,27+/m1/s1 | | Definition date: | 2012-01-13 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
|
 | | 0YO | | Name: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C21 H17 N5 O2 | | SMILES: | O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4 | | InChi: | InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27) | | Definition date: | 2012-10-11 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
|
 | | 14L | | Name: | (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol | | Formula: | C24 H18 O3 | | SMILES: | OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O | | InChi: | InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m0/s1 | | Definition date: | 2012-10-05 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol |
|
 | | 15G | | Name: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C20 H17 F2 N3 O3 | | SMILES: | Fc4ccc(OCc3ncc(OC)c(c2cc1C(=O)NCCc1n2)c3)cc4F | | InChi: | InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26) | | Definition date: | 2012-10-11 | | Last modified: | 2012-11-16 | | Release date: | 2012-11-16 | | Identifier: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one |
|
