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PBK
PBK
表記:5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
組成式:C22 H36 N5 O8 P
SMILES:P(OC(=O)CCCCCCCCCCC)(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(O)C3O
InChi:InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
定義日:2010-11-08
最終更新日:2015-11-25
識別子（ID）:5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
XFA
XFA
表記:2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
組成式:C28 H31 Cl2 N5 O3
SMILES:c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
InChi:InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)
定義日:2015-04-01
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
5N2
5N2
表記:2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
組成式:C26 H22 N6 O2
SMILES:O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15
InChi:InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
定義日:2015-10-26
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
UW4
UW4
表記:5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
組成式:C21 H25 N5 O2
SMILES:O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
InChi:InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)
定義日:2015-03-09
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
VYI
VYI
表記:N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE
組成式:C21 H18 F2 N2 O3 S
SMILES:Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2
InChi:InChI=1S/C21H18F2N2O3S/c22-15-8-10-16(11-9-15)29(26,27)25-12-13-28-21-7-3-6-19(17(21)14-25)24-20-5-2-1-4-18(20)23/h1-11,24H,12-14H2
定義日:2015-09-16
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-6-amine
57U
57U
表記:1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
組成式:C11 H14 N4 O2 S
SMILES:c2(sc(c1cccn1)c(CO)n2)NC(=O)NCC
InChi:InChI=1S/C11H14N4O2S/c1-2-12-10(17)15-11-14-8(6-16)9(18-11)7-4-3-5-13-7/h3-5,13,16H,2,6H2,1H3,(H2,12,14,15,17)
定義日:2015-08-13
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
57V
57V
表記:1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
組成式:C17 H17 N5 O S
SMILES:O=C(NCC)Nc2sc(c(C=Cc1cccnc1)n2)c3nccc3
InChi:InChI=1S/C17H17N5OS/c1-2-19-16(23)22-17-21-14(8-7-12-5-3-9-18-11-12)15(24-17)13-6-4-10-20-13/h3-11,20H,2H2,1H3,(H2,19,21,22,23)/b8-7+
定義日:2015-08-13
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea
57W
57W
表記:1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
組成式:C20 H18 N6 O
SMILES:O=C(NCC)Nc3c2ncc(c1cnccc1)cc2n(c3)c4ncccc4
InChi:InChI=1S/C20H18N6O/c1-2-22-20(27)25-16-13-26(18-7-3-4-9-23-18)17-10-15(12-24-19(16)17)14-6-5-8-21-11-14/h3-13H,2H2,1H3,(H2,22,25,27)
定義日:2015-08-14
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
58D
58D
表記:(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
組成式:C18 H18 N2 O3
SMILES:C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
InChi:InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1
定義日:2015-08-20
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
58J
58J
表記:4-Methoxydehydrocyclopeptin
組成式:C18 H16 N2 O3
SMILES:C2(N(/C(=Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
InChi:InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-
定義日:2015-08-20
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(3Z)-3-(4-methoxybenzylidene)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
58K
58K
表記:cyclopeptin
組成式:C17 H16 N2 O2
SMILES:C2(N(C(Cc1ccccc1)C(=O)Nc3c2cccc3)C)=O
InChi:InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1
定義日:2015-08-20
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
58L
58L
表記:demethylated cyclopeptin
組成式:C16 H14 N2 O2
SMILES:C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O
InChi:InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1
定義日:2015-08-20
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(3S)-3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
5C2
5C2
表記:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
組成式:C18 H17 N5 O2 S
SMILES:N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O
InChi:InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)
定義日:2015-09-04
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
5E4
5E4
表記:2-[(3-bromophenyl)amino]benzoic acid
組成式:C13 H10 Br N O2
SMILES:OC(=O)c1ccccc1Nc2cc(Br)ccc2
InChi:InChI=1S/C13H10BrNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
定義日:2015-09-15
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-[(3-bromophenyl)amino]benzoic acid
5HR
5HR
表記:[(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid
組成式:C9 H15 N2 O3 P
SMILES:N(Cc1ccccc1)CC(P(=O)(O)O)N
InChi:InChI=1S/C9H15N2O3P/c10-9(15(12,13)14)7-11-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2,(H2,12,13,14)/t9-/m1/s1
定義日:2015-09-25
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:[(1R)-1-amino-2-(benzylamino)ethyl]phosphonic acid
5JG
5JG
表記:6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
組成式:C20 H23 Cl F N5 O2
SMILES:COc4c(cc(c(c1nc2c(n1)ncc(c2NCC3CCNCC3)Cl)c4)F)OC
InChi:InChI=1S/C20H23ClFN5O2/c1-28-15-7-12(14(22)8-16(15)29-2)19-26-18-17(13(21)10-25-20(18)27-19)24-9-11-3-5-23-6-4-11/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,24,25,26,27)
定義日:2015-10-01
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
3V1
3V1
表記:2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
組成式:C24 H19 Cl N4 O4 S
SMILES:O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(/C#N)=C(O)C2CC2)cc3)c4
InChi:InChI=1S/C24H19ClN4O4S/c1-13-21(34-24(25)27-13)23(32)29-16-3-2-4-18(11-16)33-17-9-7-15(8-10-17)28-22(31)19(12-26)20(30)14-5-6-14/h2-4,7-11,14,30H,5-6H2,1H3,(H,28,31)(H,29,32)/b20-19-
定義日:2014-11-07
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
76E
76E
表記:2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE
組成式:C23 H17 Cl F4 N2 O4 S
SMILES:Fc1cccc(Cl)c1C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
InChi:InChI=1S/C23H17ClF4N2O4S/c24-18-5-2-6-19(25)21(18)22(31)29-16-7-8-20-14(11-16)13-30(9-10-34-20)35(32,33)17-4-1-3-15(12-17)23(26,27)28/h1-8,11-12H,9-10,13H2,(H,29,31)
定義日:2015-09-16
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:2-chloranyl-6-fluoranyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzamide
E22
E22
表記:(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
組成式:C27 H30 N4 O4
SMILES:O[CH](C#N)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
InChi:InChI=1S/C27H30N4O4/c28-18-24(32)22(17-21-12-7-15-29-26(21)34)31-27(35)23(16-20-10-5-2-6-11-20)30-25(33)14-13-19-8-3-1-4-9-19/h1-6,8-11,13-14,21-24,32H,7,12,15-17H2,(H,29,34)(H,30,33)(H,31,35)/b14-13+/t21-,22-,23-,24-/m0/s1
定義日:2015-06-03
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
4EH
4EH
表記:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
組成式:C16 H19 N7 O S
SMILES:OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
InChi:InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
定義日:2015-03-09
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
4EZ
4EZ
表記:{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
組成式:C14 H23 N5 O
SMILES:C(O)N(CCCCCC)Cc2c1ncnc(c1nc2)N
InChi:InChI=1S/C14H23N5O/c1-2-3-4-5-6-19(10-20)8-11-7-16-13-12(11)17-9-18-14(13)15/h7,9,16,20H,2-6,8,10H2,1H3,(H2,15,17,18)
定義日:2015-03-13
最終更新日:2015-11-20
公開日:2015-11-25
識別子（ID）:{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
YSE
YSE
表記:(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
組成式:C26 H42 O3
SMILES:CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
InChi:InChI=1S/C26H42O3/c1-5-20(12-14-27)17(2)22-10-11-23-21(7-6-13-26(22,23)4)9-8-19-15-24(28)18(3)25(29)16-19/h8-9,17,20,22-25,27-29H,3,5-7,10-16H2,1-2,4H3/b21-9+/t17-,20+,22-,23+,24-,25-,26-/m1/s1
定義日:2015-07-08
最終更新日:2015-11-13
公開日:2015-11-18
識別子（ID）:(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
YSL
YSL
表記:(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
組成式:C30 H50 O3
SMILES:CCCCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
InChi:InChI=1S/C30H50O3/c1-5-6-7-8-10-24(16-18-31)21(2)26-14-15-27-25(11-9-17-30(26,27)4)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,31-33H,3,5-11,14-20H2,1-2,4H3/b25-13+/t21-,24+,26-,27+,28-,29-,30-/m1/s1
定義日:2015-07-08
最終更新日:2015-11-13
公開日:2015-11-18
識別子（ID）:(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
5NY
5NY
表記:2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
組成式:C29 H24 Cl N9 O
SMILES:Cc1ccc2n3C[C](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7
InChi:InChI=1S/C29H24ClN9O/c1-18-7-10-24-22(13-18)26(27-34-36-37-35-27)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)33-28(40)21-9-8-20(14-23(21)30)38-16-31-32-17-38/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,40)(H,34,35,36,37)/t29-/m1/s1
定義日:2015-10-28
最終更新日:2015-11-13
公開日:2015-11-18
識別子（ID）:2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
5OF
5OF
表記:2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid
組成式:C10 H8 N2 O3
SMILES:OC(=O)CC1=NNC(=O)c2ccccc12
InChi:InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)
定義日:2015-10-29
最終更新日:2015-11-13
公開日:2015-11-18
識別子（ID）:2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid

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件を2024-08-07に公開中

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