 | | 87Y | | Name: | 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN | | Formula: | C16 H19 N5 O2 | | SMILES: | O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C | | InChi: | InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1 | | Synonyms: | 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE | | Definition date: | 2000-01-24 | | Last modified: | 2020-06-17 | | Identifier: | (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-7,8-dihydropteridin-4(3H)-one |
|
 | | QHM | | Name: | hycanthone | | Formula: | C20 H24 N2 O2 S | | SMILES: | N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O | | InChi: | InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 | | Synonyms: | 1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one | | Definition date: | 2019-11-04 | | Last modified: | 2020-06-17 | | Release date: | 2020-02-19 | | Identifier: | 1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one |
|
 | | 885 | | Name: | 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE | | Formula: | C12 H15 Cl N2 O4 S | | SMILES: | O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)cc1N)C)CCC2 | | InChi: | InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1 | | Synonyms: | 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID | | Definition date: | 2006-03-15 | | Last modified: | 2020-06-17 | | Identifier: | 1-[(2-amino-4-chloro-5-methylphenyl)sulfonyl]-L-proline |
|
 | | 88A | | Name: | 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine | | Formula: | C23 H23 N5 O3 S | | SMILES: | O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C | | InChi: | InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26) | | Synonyms: | [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine | | Definition date: | 2012-04-16 | | Last modified: | 2020-06-17 | | Identifier: | 8-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine |
|
 | | QI9 | | Name: | Quinine | | Formula: | C20 H24 N2 O2 | | SMILES: | O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C | | InChi: | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 | | Synonyms: | (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol | | Definition date: | 2014-10-15 | | Last modified: | 2020-06-17 | | Release date: | 2015-01-14 | | Identifier: | (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol |
|
 | | 893 | | Name: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE | | Formula: | C18 H19 N3 O4 | | SMILES: | O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC | | InChi: | InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22) | | Synonyms: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE | | Definition date: | 2006-06-09 | | Last modified: | 2020-06-17 | | Identifier: | 5-cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide |
|
 | | 8A7 | | Name: | (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione | | Formula: | C24 H20 N2 O4 S2 | | SMILES: | c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5 | | InChi: | InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28) | | Synonyms: | Edaglitazone | | Definition date: | 2017-01-16 | | Last modified: | 2020-06-17 | | Release date: | 2018-01-17 | | Identifier: | (5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione |
|
 | | 8AJ | | Name: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine | | Formula: | C20 H19 Cl N4 | | SMILES: | c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4 | | InChi: | InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3 | | Synonyms: | PF-02929366 | | Definition date: | 2017-01-16 | | Last modified: | 2020-06-17 | | Release date: | 2017-05-17 | | Identifier: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine |
|
 | | 8AO | | Name: | (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2
,3-c]pyrazole-5-carbonitrile | | Formula: | C31 H27 F3 N4 O3 S | | SMILES: | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N | | InChi: | InChI=1S/C31H27F3N4O3S/c1-18(2)30(26(16-35)28(36)41-29-27(30)19(3)37-38-29)23-13-22(14-24(15-23)31(32,33)34)21-9-11-25(12-10-21)42(39,40)17-20-7-5-4-6-8-20/h4-15,18H,17,36H2,1-3H3,(H,37,38)/t30-/m0/s1 | | Synonyms: | (S)-6-amino-4-(4'-(benzylsulfonyl)-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3
-c]pyrazole-5-carbonitrile | | Definition date: | 2017-05-25 | | Last modified: | 2020-06-17 | | Release date: | 2017-11-29 | | Identifier: | (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile |
|
 | | 8AU | | Name: | (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-
carbonitrile | | Formula: | C24 H20 Cl F3 N4 O | | SMILES: | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N | | InChi: | InChI=1S/C24H20ClF3N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1 | | Synonyms: | (S)-6-amino-4-(2'-chloro-5-(trifluoromethyl)-[1,1-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole
-5-carbonitrile | | Definition date: | 2017-05-25 | | Last modified: | 2020-06-17 | | Release date: | 2017-11-29 | | Identifier: | (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile |
|
 | | 8B3 | | Name: | (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-
carbonitrile | | Formula: | C24 H20 F4 N4 O | | SMILES: | CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N | | InChi: | InChI=1S/C24H20F4N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1 | | Synonyms: | (s)-6-amino-4-(2'-fluoro-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol
e-5-carbonitrile | | Definition date: | 2017-05-25 | | Last modified: | 2020-06-17 | | Release date: | 2017-11-29 | | Identifier: | (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile |
|
 | | 8BF | | Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{
a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | | Formula: | C31 H44 O4 | | SMILES: | C[CH](CCC[CH](O)c1ccc(O)cc1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 | | InChi: | InChI=1S/C31H44O4/c1-20(6-4-8-28(33)24-11-13-25(32)14-12-24)26-15-16-27-23(7-5-17-31(26,27)3)10-9-22-18-29(34)21(2)30(35)19-22/h9-14,20,26-30,32-35H,2,4-8,15-19H2,1,3H3/b23-10+/t20-,26-,27+,28-,29-,30-,31-/m1/s1 | | Synonyms: | 25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25-dihydroxyvitamin D3 | | Definition date: | 2017-06-07 | | Last modified: | 2020-06-17 | | Release date: | 2018-06-06 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
|
 | | 8BJ | | Name: | (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol | | Formula: | C9 H16 N2 O4 S | | SMILES: | C2(CO)C(O)C(C1NC(/SC1O2)=N/CC)O | | InChi: | InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1 | | Synonyms: | Thiamet G | | Definition date: | 2017-01-17 | | Last modified: | 2020-06-17 | | Release date: | 2017-03-29 | | Identifier: | (2Z,3aR,5R,6S,7R,7aR)-2-(ethylimino)-5-(hydroxymethyl)hexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
|
 | | 8BL | | Name: | (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl
idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one | | Formula: | C31 H42 O4 | | SMILES: | C[CH](CCCC(=O)c1ccc(O)cc1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 | | InChi: | InChI=1S/C31H42O4/c1-20(6-4-8-28(33)24-11-13-25(32)14-12-24)26-15-16-27-23(7-5-17-31(26,27)3)10-9-22-18-29(34)21(2)30(35)19-22/h9-14,20,26-27,29-30,32,34-35H,2,4-8,15-19H2,1,3H3/b23-10+/t20-,26-,27+,29-,30-,31-/m1/s1 | | Synonyms: | 25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3 | | Definition date: | 2017-06-07 | | Last modified: | 2020-06-17 | | Release date: | 2018-06-06 | | Identifier: | (5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one |
|
 | | 8BM | | Name: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | | Formula: | C25 H35 N9 O | | SMILES: | C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2)cc3)c4ncn(c4n5)C(C)C | | InChi: | InChI=1S/C25H35N9O/c1-17(2)34-16-26-22-23(27-19-5-7-21(8-6-19)32-13-11-31(4)12-14-32)29-25(30-24(22)34)28-20-9-10-33(15-20)18(3)35/h5-8,16-17,20H,9-15H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1 | | Synonyms: | 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one | | Definition date: | 2017-01-17 | | Last modified: | 2020-06-17 | | Release date: | 2017-03-22 | | Identifier: | 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one |
|
 | | QLI | | Name: | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid | | Formula: | C10 H11 N O5 | | SMILES: | O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1N | | InChi: | InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1 | | Synonyms: | 2-amino-2-deoxy-isochorismic acid | | Definition date: | 2011-03-23 | | Last modified: | 2020-06-17 | | Identifier: | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid |
|
 | | QLP | | Name: | N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE | | Formula: | C13 H20 N3 O8 P | | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)N | | InChi: | InChI=1S/C13H20N3O8P/c1-7-12(18)9(8(4-15-7)6-24-25(21,22)23)5-16-10(13(19)20)2-3-11(14)17/h4,10,16,18H,2-3,5-6H2,1H3,(H2,14,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1 | | Synonyms: | N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE | | Definition date: | 2006-11-17 | | Last modified: | 2020-06-17 | | Identifier: | N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamine |
|
 | | 8C9 | | Name: | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl
)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one | | Formula: | C35 H50 O4 | | SMILES: | CCCC[CH](CCC(=O)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 | | InChi: | InChI=1S/C35H50O4/c1-5-6-8-26(14-19-32(37)28-12-15-29(36)16-13-28)23(2)30-17-18-31-27(9-7-20-35(30,31)4)11-10-25-21-33(38)24(3)34(39)22-25/h10-13,15-16,23,26,30-31,33-34,36,38-39H,3,5-9,14,17-22H2,1-2,4H3/b27-11+/t23-,26+,30-,31+,33-,34-,35-/m1/s1 | | Synonyms: | 22S-butyl-25-hydroxyphenyl-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3 | | Definition date: | 2017-06-07 | | Last modified: | 2020-06-17 | | Release date: | 2018-06-06 | | Identifier: | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one |
|
 | | 8DR | | Name: | (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thiophene-2-carboxamido)-5-guanidinopentanoic acid | | Formula: | C17 H19 N7 O5 S3 | | SMILES: | O=C(O)C(NC(=O)c1sccc1NS(=O)(=O)c2cccc3nsnc23)CCCNC(=[N@H])N | | InChi: | InChI=1S/C17H19N7O5S3/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20)/t11-/m0/s1 | | Synonyms: | (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid | | Definition date: | 2009-07-14 | | Last modified: | 2020-06-17 | | Identifier: | N~2~-({3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]thiophen-2-yl}carbonyl)-L-arginine |
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 | | 8DV | | Name: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine | | Formula: | C23 H26 N4 O3 S | | SMILES: | C1(C)COCCN1c6cc(C3(S(=O)(=O)C2CC2)CC3)nc(c4c5c(ccc4)ncc5)n6 | | InChi: | InChI=1S/C23H26N4O3S/c1-15-14-30-12-11-27(15)21-13-20(23(8-9-23)31(28,29)16-5-6-16)25-22(26-21)18-3-2-4-19-17(18)7-10-24-19/h2-4,7,10,13,15-16,24H,5-6,8-9,11-12,14H2,1H3/t15-/m1/s1 | | Synonyms: | 4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole | | Definition date: | 2017-01-26 | | Last modified: | 2020-06-17 | | Release date: | 2017-06-14 | | Identifier: | 4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl}-1H-indole |
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 | | 8E8 | | Name: | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one | | Formula: | C25 H26 N6 O2 | | SMILES: | CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 | | InChi: | InChI=1S/C25H26N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,16,18H,2,6-7,14-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 | | Synonyms: | Ibrutinib (bound form) | | Definition date: | 2016-10-20 | | Last modified: | 2020-06-17 | | Release date: | 2017-05-24 | | Identifier: | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
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 | | 3MI | | Name: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid | | Formula: | C14 H7 Cl2 N O3 | | SMILES: | O=C(O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3 | | InChi: | InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19) | | Synonyms: | Tafamidis | | Definition date: | 2010-04-20 | | Last modified: | 2020-06-17 | | Identifier: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid |
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 | | 3MS | | Name: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7
-yl}methanesulfonamide | | Formula: | C20 H23 N5 O6 S2 | | SMILES: | O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N(C4=O)CCC(C)C)C | | InChi: | InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23) | | Synonyms: | N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo
[1,2,4]thiadiazin-7-yl}-methanesulfonamide | | Definition date: | 2008-04-01 | | Last modified: | 2020-06-17 | | Identifier: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | 3N6 | | Name: | N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3
(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide | | Formula: | C38 H47 Br2 N9 O5 | | SMILES: | O=C(N2CCN(c1ccncc1)CC2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(cccc3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN | | InChi: | InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 | | Synonyms: | Olcegepant | | Definition date: | 2010-06-07 | | Last modified: | 2020-06-17 | | Identifier: | N-{(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide |
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 | | HMO | | Name: | 4'-HYDROXY-7-METHOXYISOFLAVONE | | Formula: | C16 H12 O4 | | SMILES: | O=C1c3c(OC=C1c2ccc(O)cc2)cc(OC)cc3 | | InChi: | InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 | | Synonyms: | ISOFORMONONETIN | | Definition date: | 2000-10-10 | | Last modified: | 2020-06-17 | | Identifier: | 3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one |
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