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PWU
PWU
表記:ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
組成式:C26 H27 N7 O2
SMILES:CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5
InChi:InChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)
定義日:2015-09-14
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:propan-2-yl 6-[[4-(2,3-dimethylimidazol-4-yl)phenyl]amino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
T21
T21
表記:2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one
組成式:C14 H8 F3 N O2
SMILES:C3=Cc2c(cc(c1cccc(C(F)(F)F)c1)o2)C(N3)=O
InChi:InChI=1S/C14H8F3NO2/c15-14(16,17)9-3-1-2-8(6-9)12-7-10-11(20-12)4-5-18-13(10)19/h1-7H,(H,18,19)
定義日:2015-03-04
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one
KQS
KQS
表記:(3S)-3-(2-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide)
組成式:C18 H18 F N3 O2
SMILES:C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
InChi:InChI=1S/C18H18FN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1
定義日:2015-08-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:(3S)-3-(2-fluorophenyl)-N-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide
35W
35W
表記:7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
組成式:C21 H16 N6
SMILES:n1ccc(cc1)c2nc5c(nc2)ncc5c3cn(nc3)Cc4ccccc4
InChi:InChI=1S/C21H16N6/c1-2-4-15(5-3-1)13-27-14-17(10-25-27)18-11-23-21-20(18)26-19(12-24-21)16-6-8-22-9-7-16/h1-12,14H,13H2,(H,23,24)
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
35X
35X
表記:7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
組成式:C17 H16 N6
SMILES:n1ccc(cc1)c3nc4c(c2cn(nc2)CCC)cnc4nc3
InChi:InChI=1S/C17H16N6/c1-2-7-23-11-13(8-21-23)14-9-19-17-16(14)22-15(10-20-17)12-3-5-18-6-4-12/h3-6,8-11H,2,7H2,1H3,(H,19,20)
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
363
363
表記:2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
組成式:C9 H7 N5
SMILES:n1c3ccnc3ncc1c2cnnc2
InChi:InChI=1S/C9H7N5/c1-2-10-9-7(1)14-8(5-11-9)6-3-12-13-4-6/h1-5H,(H,10,11)(H,12,13)
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
1WD
1WD
表記:3-sulfanylpyridine-2-carboxylic acid
組成式:C6 H5 N O2 S
SMILES:O=C(O)c1ncccc1S
InChi:InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)
定義日:2013-07-03
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:3-sulfanylpyridine-2-carboxylic acid
M0A
M0A
表記:1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
組成式:C22 H25 N5
SMILES:CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
InChi:InChI=1S/C22H25N5/c1-2-3-11-19-26-20-21(17-9-4-5-10-18(17)25-22(20)24)27(19)14-16-8-6-7-15(12-16)13-23/h4-10,12H,2-3,11,13-14,23H2,1H3,(H2,24,25)
定義日:2015-07-07
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
MT6
MT6
表記:methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
組成式:C15 H11 N O4
SMILES:c3c(c1cc2c(o1)C=CNC2=O)cccc3C(=O)OC
InChi:InChI=1S/C15H11NO4/c1-19-15(18)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8H,1H3,(H,16,17)
定義日:2015-03-04
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:methyl 3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzoate
5D7
5D7
表記:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
組成式:C12 H19 N5 O2 S
SMILES:O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
InChi:InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1
定義日:2015-09-08
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
5D8
5D8
表記:ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
組成式:C18 H23 N7 O3 S2
SMILES:c1c(nc(C(CCCN/C(N)=N)N)s1)c3oc(c(c2nc(cs2)C(=O)OCC)n3)C
InChi:InChI=1S/C18H23N7O3S2/c1-3-27-17(26)12-8-30-16(24-12)13-9(2)28-14(25-13)11-7-29-15(23-11)10(19)5-4-6-22-18(20)21/h7-8,10H,3-6,19H2,1-2H3,(H4,20,21,22)/t10-/m0/s1
定義日:2015-09-08
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
5D9
5D9
表記:ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
組成式:C19 H25 N7 O3 S2
SMILES:O=C(c1nc(sc1)c2nc(oc2C)c3csc(n3)C(CCCN/C(N)=N)NC)OCC
InChi:InChI=1S/C19H25N7O3S2/c1-4-28-18(27)13-9-31-17(25-13)14-10(2)29-15(26-14)12-8-30-16(24-12)11(22-3)6-5-7-23-19(20)21/h8-9,11,22H,4-7H2,1-3H3,(H4,20,21,23)/t11-/m0/s1
定義日:2015-09-08
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
5DA
5DA
表記:1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
組成式:C24 H27 N9 O3 S2
SMILES:N=C(/N)NCCCC(c1scc(n1)c2nc(c(o2)C)c3scc(n3)c4nc(c(o4)C)c5oc(cn5)C)NC
InChi:InChI=1S/C24H27N9O3S2/c1-11-8-29-21(34-11)17-12(2)35-19(32-17)16-10-38-23(31-16)18-13(3)36-20(33-18)15-9-37-22(30-15)14(27-4)6-5-7-28-24(25)26/h8-10,14,27H,5-7H2,1-4H3,(H4,25,26,28)/t14-/m0/s1
定義日:2015-09-08
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
3SW
3SW
表記:(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
組成式:C24 H34 O2
SMILES:O=C(O)C=C(C=CC=C(/C=C1/C(=C(CCC1)C2CC2)CCC(C)C)C)C
InChi:InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+
定義日:2014-10-21
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
3XT
3XT
表記:4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
組成式:C16 H21 F N4 O2
SMILES:O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(N)c(F)c2
InChi:InChI=1S/C16H21FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8-
定義日:2014-12-08
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
36N
36N
表記:5H-pyrrolo[2,3-b]pyrazine
組成式:C6 H5 N3
SMILES:n1c2c(ncc1)ccn2
InChi:InChI=1S/C6H5N3/c1-2-8-6-5(1)7-3-4-9-6/h1-4H,(H,8,9)
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:5H-pyrrolo[2,3-b]pyrazine
36O
36O
表記:N-cyclohexyl-9H-purin-6-amine
組成式:C11 H15 N5
SMILES:n2c1c(ncn1)c(nc2)NC3CCCCC3
InChi:InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:N-cyclohexyl-9H-purin-6-amine
36Q
36Q
表記:(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
組成式:C14 H15 N5 O
SMILES:n2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO
InChi:InChI=1S/C14H15N5O/c20-7-11(6-10-4-2-1-3-5-10)19-14-12-13(16-8-15-12)17-9-18-14/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17,18,19)/t11-/m0/s1
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:(2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
36R
36R
表記:5-chloro-1,3-benzoxazol-2-amine
組成式:C7 H5 Cl N2 O
SMILES:Clc1cc2nc(oc2cc1)N
InChi:InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
定義日:2014-06-25
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:5-chloro-1,3-benzoxazol-2-amine
3K0
3K0
表記:N-sulfamoyl-L-glutamic acid
組成式:C5 H10 N2 O6 S
SMILES:O=S(=O)(NC(C(=O)O)CCC(=O)O)N
InChi:InChI=1S/C5H10N2O6S/c6-14(12,13)7-3(5(10)11)1-2-4(8)9/h3,7H,1-2H2,(H,8,9)(H,10,11)(H2,6,12,13)/t3-/m0/s1
定義日:2014-08-28
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:N-sulfamoyl-L-glutamic acid
3KN
3KN
表記:3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
組成式:C7 H7 N5 S
SMILES:n2cc(c1nnc(s1)N)c(N)cc2
InChi:InChI=1S/C7H7N5S/c8-5-1-2-10-3-4(5)6-11-12-7(9)13-6/h1-3H,(H2,8,10)(H2,9,12)
定義日:2014-09-05
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
48V
48V
表記:{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
組成式:C5 H10 N2 O3 S
SMILES:O=C(N)C(N)CSCC(=O)O
InChi:InChI=1S/C5H10N2O3S/c6-3(5(7)10)1-11-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
定義日:2015-02-13
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
4CV
4CV
表記:3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
組成式:C17 H19 Br N6 O3 S
SMILES:c2(N1CCOCC1)ccc(S(NC)(=O)=O)cc2Nc4c3c(Br)cnc3ncn4
InChi:InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
定義日:2015-02-28
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
4CW
4CW
表記:N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide
組成式:C12 H12 N6 O2 S
SMILES:N(c1cccc(c1)S(NC)(=O)=O)c2ncnc3c2ncn3
InChi:InChI=1S/C12H12N6O2S/c1-13-21(19,20)9-4-2-3-8(5-9)18-12-10-11(15-6-14-10)16-7-17-12/h2-7,13H,1H3,(H2,14,15,16,17,18)
定義日:2015-02-28
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide
4UQ
4UQ
表記:6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
組成式:C33 H40 N6 O4
SMILES:c1(ccc(cc1)Nc4nc(N2CC(CCC2)NC(c3ccc(cc3)C(C)(C)C)=O)ccc4C(N)=O)C(=O)N5CCOCC5
InChi:InChI=1S/C33H40N6O4/c1-33(2,3)24-10-6-22(7-11-24)31(41)36-26-5-4-16-39(21-26)28-15-14-27(29(34)40)30(37-28)35-25-12-8-23(9-13-25)32(42)38-17-19-43-20-18-38/h6-15,26H,4-5,16-21H2,1-3H3,(H2,34,40)(H,35,37)(H,36,41)/t26-/m1/s1
定義日:2015-06-01
最終更新日:2015-09-18
公開日:2015-09-23
識別子（ID）:6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide

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