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5QV
5QV
表記:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
組成式:C20 H19 F2 N5 O S
SMILES:Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
InChi:InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
定義日:2015-11-11
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
NVS
NVS
表記:7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one
組成式:C15 H13 N O4
SMILES:N2(C(Oc1cc(O)ccc1C2)=O)c3ccc(cc3)OC
InChi:InChI=1S/C15H13NO4/c1-19-13-6-3-11(4-7-13)16-9-10-2-5-12(17)8-14(10)20-15(16)18/h2-8,17H,9H2,1H3
定義日:2016-02-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one
U5M
U5M
表記:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
組成式:C10 H14 F N2 O8 P
SMILES:O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O)O
InChi:InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6+,7-,8+,9+/m0/s1
定義日:2015-08-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
U5R
U5R
表記:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
組成式:C10 H14 F N2 O8 P
SMILES:O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)(O)=O
InChi:InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+,8-,9-/m1/s1
定義日:2015-09-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
T0R
T0R
表記: Toremifene
組成式:C26 H28 Cl N O
SMILES:c3cc(C(=C(/CCCl)c1ccccc1)/c2ccccc2)ccc3OCCN(C)C
InChi:InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
定義日:2016-05-04
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine
ZFR
ZFR
表記:(1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
組成式:C17 H24 O4
SMILES:c1c(O)cc(cc1C=CCCCC(=O)CCCC(O)C)O
InChi:InChI=1S/C17H24O4/c1-13(18)6-5-9-15(19)8-4-2-3-7-14-10-16(20)12-17(21)11-14/h3,7,10-13,18,20-21H,2,4-6,8-9H2,1H3/b7-3+/t13-/m0/s1
定義日:2015-06-29
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one
ZGR
ZGR
表記:2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
組成式:C18 H24 O6
SMILES:c1(C(=O)O)c(O)cc(cc1C=CCCCC(=O)CCCC(C)O)O
InChi:InChI=1S/C18H24O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,19,21-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-/m0/s1
定義日:2015-07-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid
TGZ
TGZ
表記:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C20 H26 F N3 O9 S
SMILES:OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C20H26FN3O9S/c21-9-3-1-2-8(4-9)10-5-24(23-22-10)13-14(27)11(6-25)32-19(16(13)29)34-20-18(31)17(30)15(28)12(7-26)33-20/h1-5,11-20,25-31H,6-7H2/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20+/m1/s1
定義日:2016-01-07
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
85C
85C
表記:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
組成式:C22 H21 Cl N4 O4
SMILES:c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
InChi:InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1
定義日:2016-02-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
IB1
IB1
表記:4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
組成式:C19 H12 F2 N4 O2
SMILES:c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N
InChi:InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
定義日:2016-05-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
65V
65V
表記:3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
組成式:C24 H15 F N4 O4
SMILES:c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
InChi:InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
定義日:2016-02-01
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
67S
67S
表記:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
組成式:C21 H27 F3 N4 O4 S
SMILES:O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
InChi:InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
定義日:2016-02-15
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
68N
68N
表記:[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
組成式:C10 H13 N O
SMILES:c1c2c(ccc1)C(NCC2)CO
InChi:InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1
定義日:2016-02-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
6BK
6BK
表記:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
組成式:C15 H10 O5
SMILES:Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O
InChi:InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
定義日:2016-03-02
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
6BL
6BL
表記:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
組成式:C11 H8 N2 O2
SMILES:Cc3c2c1c(cccc1)C(=O)Oc2nn3
InChi:InChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
定義日:2016-03-02
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
6BT
6BT
表記:[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
組成式:C10 H13 N O
SMILES:C1CNC(CO)c2c1cccc2
InChi:InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
定義日:2016-03-03
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
6BU
6BU
表記:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
組成式:C20 H20 N4 O3 S
SMILES:c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
InChi:InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
定義日:2016-03-04
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
6DT
6DT
表記:N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
組成式:C20 H16 N6 O
SMILES:Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12
InChi:InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
定義日:2016-04-11
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:~{N}-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1~{H}-benzimidazol-2-amine
6DV
6DV
表記:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C20 H21 F2 N9 O
SMILES:C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
InChi:InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DW
6DW
表記:1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
組成式:C28 H27 N7 O2
SMILES:O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
InChi:InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
定義日:2016-04-11
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
6DX
6DX
表記:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C21 H25 N9 O
SMILES:C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DY
6DY
表記:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C21 H24 N8 O
SMILES:C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DZ
6DZ
表記:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
組成式:C15 H21 N9 O
SMILES:n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
InChi:InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)
定義日:2016-03-18
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
5LC
5LC
表記:N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
組成式:C19 H22 N2 O6
SMILES:O=C(c1cccc(O)c1O)NCCCCCNC(=O)c2cccc(O)c2O
InChi:InChI=1S/C19H22N2O6/c22-14-8-4-6-12(16(14)24)18(26)20-10-2-1-3-11-21-19(27)13-7-5-9-15(23)17(13)25/h4-9,22-25H,1-3,10-11H2,(H,20,26)(H,21,27)
定義日:2014-05-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)
4WN
4WN
表記:2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C15 H20 N4
SMILES:C2Cc1cccc(c1CN2CCc3nccn3C)N
InChi:InChI=1S/C15H20N4/c1-18-10-7-17-15(18)6-9-19-8-5-12-3-2-4-14(16)13(12)11-19/h2-4,7,10H,5-6,8-9,11,16H2,1H3
定義日:2015-06-12
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

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