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6QB
6QB
表記:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
組成式:C21 H18 Cl F N6 O2
SMILES:Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
InChi:InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
定義日:2016-05-23
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
6S9
6S9
表記:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
組成式:C20 H18 N6 O
SMILES:Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23
InChi:InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
定義日:2016-06-13
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
6SH
6SH
表記:5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
組成式:C28 H34 N6 O3
SMILES:NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
InChi:InChI=1S/C28H34N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-12,14-15,18-19,24H,1,3-4,7-8,13,16-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t24-/m0/s1
定義日:2016-06-15
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
6SV
6SV
表記:1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
組成式:C12 H22 N2 O2
SMILES:O=C(NC[CH]1CCCO1)NC2CCCCC2
InChi:InChI=1S/C12H22N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1
定義日:2016-06-16
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
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
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
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
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
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
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
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
FC4
FC4
表記:(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
組成式:C20 H16 Cl N5 O4 S2
SMILES:c1cc(Cl)ccc1C2=C(C(=O)NC(=N2)SC(C)C(=O)Nc3ccc(cc3)S(=O)(=O)N)C#N
InChi:InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m1/s1
定義日:2016-04-11
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
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
4WO
4WO
表記:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
組成式:C13 H18 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCC(OC)=O
InChi:InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3
定義日:2015-06-12
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WP
4WP
表記:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
組成式:C13 H17 N O2
SMILES:C1N(Cc2c(C1)cccc2)CCC(=O)OC
InChi:InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
定義日:2015-06-12
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
4WT
4WT
表記:4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
組成式:C11 H15 N
SMILES:C2NCc1ccccc1C2(C)C
InChi:InChI=1S/C11H15N/c1-11(2)8-12-7-9-5-3-4-6-10(9)11/h3-6,12H,7-8H2,1-2H3
定義日:2015-06-15
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
4WU
4WU
表記:1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C9 H12 N2
SMILES:C1CNCc2c1cccc2N
InChi:InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2
定義日:2015-06-15
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:1,2,3,4-tetrahydroisoquinolin-8-amine
4X1
4X1
表記:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
組成式:C12 H18 N2
SMILES:C1N(Cc2c(C1)cccc2)CCCN
InChi:InChI=1S/C12H18N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10,13H2
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
4X3
4X3
表記:2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
組成式:C11 H16 N2
SMILES:C1N(Cc2c(C1)c(N)ccc2)CC
InChi:InChI=1S/C11H16N2/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
4X6
4X6
表記:2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
組成式:C10 H14 N2
SMILES:C1N(Cc2c(C1)c(N)ccc2)C
InChi:InChI=1S/C10H14N2/c1-12-6-5-9-8(7-12)3-2-4-10(9)11/h2-4H,5-7,11H2,1H3
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
4X8
4X8
表記:2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C16 H20 N4
SMILES:C1N(Cc2c(C1)cccc2N)Cc3c(c(ccn3)N)C
InChi:InChI=1S/C16H20N4/c1-11-14(17)5-7-19-16(11)10-20-8-6-12-3-2-4-15(18)13(12)9-20/h2-5,7H,6,8-10,18H2,1H3,(H2,17,19)
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XC
4XC
表記:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
組成式:C13 H19 N3 O
SMILES:C1N(Cc2c(C1)cccc2N)CCC(NC)=O
InChi:InChI=1S/C13H19N3O/c1-15-13(17)6-8-16-7-5-10-3-2-4-12(14)11(10)9-16/h2-4H,5-9,14H2,1H3,(H,15,17)
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
4XD
4XD
表記:2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C12 H18 N2 O
SMILES:C1N(Cc2c(C1)cccc2N)CCOC
InChi:InChI=1S/C12H18N2O/c1-15-8-7-14-6-5-10-3-2-4-12(13)11(10)9-14/h2-4H,5-9,13H2,1H3
定義日:2015-06-16
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine

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