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0UF
0UF
表記:3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
組成式:C26 H33 N3 O6 S2
SMILES:O=S(=O)(O)CCCN1c3ccccc3O/C1=CC=CC=C2C(=O)N(C(=S)N(C2=O)CCCC)CCCC
InChi:InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)
定義日:2012-06-15
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
0VV
0VV
表記:N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
組成式:C8 H10 N4 O2 S
SMILES:O=S(=O)(/N=C2/Nc1c(cccc1)CN2)N
InChi:InChI=1S/C8H10N4O2S/c9-15(13,14)12-8-10-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,13,14)(H2,10,11,12)
定義日:2012-07-15
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
0VZ
0VZ
表記:ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
組成式:C6 H11 N3 O4 S2
SMILES:O=S(=O)(/N=C1SCC(C(=O)OCC)N1)N
InChi:InChI=1S/C6H11N3O4S2/c1-2-13-5(10)4-3-14-6(8-4)9-15(7,11)12/h4H,2-3H2,1H3,(H,8,9)(H2,7,11,12)/t4-/m0/s1
定義日:2012-07-15
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
12R
12R
表記:4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
組成式:C11 H10 N6
SMILES:n1c3c(c(nc1)NNc2ccccc2)cnn3
InChi:InChI=1S/C11H10N6/c1-2-4-8(5-3-1)15-17-11-9-6-14-16-10(9)12-7-13-11/h1-7,15H,(H2,12,13,14,16,17)
定義日:2013-01-07
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
1CQ
1CQ
表記:4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
組成式:C21 H17 N3 O3
SMILES:Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
InChi:InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
定義日:2013-05-30
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
1EP
1EP
表記:(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
組成式:C17 H24 N2 O2
SMILES:O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C17H24N2O2/c1-11(2)14-15(20)19(16(21)18-14)10-12-6-8-13(9-7-12)17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1
定義日:2013-01-07
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
1ER
1ER
表記:3-(3-tert-butylphenyl)pyridin-2(1H)-one
組成式:C15 H17 N O
SMILES:O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2
InChi:InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)
定義日:2013-01-07
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:3-(3-tert-butylphenyl)pyridin-2(1H)-one
1NV
1NV
表記:3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
組成式:C23 H13 F6 N3 O3
SMILES:FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
InChi:InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33)
定義日:2013-04-08
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
1NW
1NW
表記:3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
組成式:C28 H16 F6 N4 O3
SMILES:FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
InChi:InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)
定義日:2013-04-08
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
1NZ
1NZ
表記:6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
組成式:C28 H14 F6 N4 O3
SMILES:Fc1cc(F)cc(F)c1CN6C=NC(=O)c5cc(Oc4cccc(c2nc3ncccc3o2)c4C(F)(F)F)ccc56
InChi:InChI=1S/C28H14F6N4O3/c29-14-9-19(30)18(20(31)10-14)12-38-13-36-26(39)17-11-15(6-7-21(17)38)40-22-4-1-3-16(24(22)28(32,33)34)27-37-25-23(41-27)5-2-8-35-25/h1-11,13H,12H2
定義日:2013-04-08
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
1O0
1O0
表記:6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
組成式:C27 H15 F6 N3 O2
SMILES:FC(F)(F)c5c(c1ncccc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
InChi:InChI=1S/C27H15F6N3O2/c28-15-10-20(29)19(21(30)11-15)13-36-14-35-26(37)18-12-16(7-8-23(18)36)38-24-6-3-4-17(25(24)27(31,32)33)22-5-1-2-9-34-22/h1-12,14H,13H2
定義日:2013-04-08
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
1R6
1R6
表記:(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
組成式:C34 H41 N3 O4
SMILES:O=C1C=CC3=CN1CCCCc2cccc(c2)CC(NC3=O)C(O)CNC4c6c(OC5(C4)CCC5)ccc(c6)CC
InChi:InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1
定義日:2013-05-03
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
1R8
1R8
表記:(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
組成式:C31 H42 N2 O3
SMILES:O=C2NC(Cc1cccc(c1)CCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC
InChi:InChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/t26-,27-,28+/m0/s1
定義日:2013-05-03
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
1TM
1TM
表記:4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
組成式:C15 H13 N3 O2
SMILES:Oc3ccc(c2c(c1ccc(O)cc1)c(nn2)N)cc3
InChi:InChI=1S/C15H13N3O2/c16-15-13(9-1-5-11(19)6-2-9)14(17-18-15)10-3-7-12(20)8-4-10/h1-8,19-20H,(H3,16,17,18)
定義日:2013-05-30
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
1UL
1UL
表記:1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
組成式:C23 H21 N7 O2 S
SMILES:O=C(N6CCC(n1ncc(c1)c3c2cc(oc2c(nc3)N)c4cccc5nnsc45)CC6)C
InChi:InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
定義日:2013-06-11
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone
1UO
1UO
表記:trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
組成式:C22 H19 Cl N6 O2 S
SMILES:Clc5c6c(c1cn(nc1)C2CCC(O)CC2)cnc(N)c6oc5c3cccc4nnsc34
InChi:InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
定義日:2013-06-11
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
A9Z
A9Z
表記:2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
組成式:C14 H19 N8 O6 P
SMILES:O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O
InChi:InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1
定義日:2013-01-16
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
MH0
MH0
表記:Mesoheme
組成式:C34 H36 Fe N4 O4
SMILES:O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C
InChi:InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2013-05-03
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphine-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoic acid]iron
HHF
HHF
表記:3,7-dihydroxy-2-phenyl-4H-chromen-4-one
組成式:C15 H10 O4
SMILES:O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3
InChi:InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H
定義日:2012-06-12
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:3,7-dihydroxy-2-phenyl-4H-chromen-4-one
IE8
IE8
表記:5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
組成式:C24 H20 N4 O2
SMILES:n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
InChi:InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1
定義日:2013-04-10
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:(2R)-2-{[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy}-2-phenylethanamine
4IC
4IC
表記:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
組成式:C7 H8 N2 O2
SMILES:O=C(O)C/C=C/c1ncnc1
InChi:InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+
定義日:2013-03-19
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
IRL
IRL
表記:(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
組成式:C36 H35 N3 O4
SMILES:O=C(c1cc(cc(c1)C)C)N(C)C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc5
InChi:InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m1/s1
定義日:2013-06-23
最終更新日:2013-06-28
公開日:2013-07-03
識別子（ID）:(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
BCC
BCC
表記:(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
組成式:C16 H20 N2 O3
SMILES:O=C(O)C2N1C(=O)C(N)(CCC1CC2)Cc3ccccc3
InChi:InChI=1S/C16H20N2O3/c17-16(10-11-4-2-1-3-5-11)9-8-12-6-7-13(14(19)20)18(12)15(16)21/h1-5,12-13H,6-10,17H2,(H,19,20)/t12-,13+,16+/m1/s1
定義日:1999-07-08
最終更新日:2013-06-26
識別子（ID）:(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
SR7
SR7
表記:N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
組成式:C25 H23 N7 O S
SMILES:O=C(c1nc2c(nc1)cccc2)Nc6c(c3nc4scc(n4c3)CN5CCNCC5)cccc6
InChi:InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)
定義日:2013-05-14
最終更新日:2013-06-21
公開日:2013-06-26
識別子（ID）:N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
NI0
NI0
表記:5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
組成式:C22 H32 N4 O4 S
SMILES:O=S(=O)(c2cc(C1=NC(=C(C(=O)N1)CC)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)
定義日:2012-07-25
最終更新日:2013-06-21
公開日:2013-06-26
識別子（ID）:5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

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件を2024-08-07に公開中

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