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FJS
FJS
表記:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
組成式:C29 H23 N3 O5
SMILES:c1cc(ccc1OC)c2c(onc2c5cc(c3c4c(cnc3)cccc4)c(cc5O)O)NC(C6CC6)=O
InChi:InChI=1S/C29H23N3O5/c1-36-19-10-8-16(9-11-19)26-27(32-37-29(26)31-28(35)17-6-7-17)22-12-21(24(33)13-25(22)34)23-15-30-14-18-4-2-3-5-20(18)23/h2-5,8-15,17,33-34H,6-7H2,1H3,(H,31,35)
定義日:2015-07-09
最終更新日:2016-07-08
公開日:2016-07-13
識別子（ID）:N-{3-[2,4-dihydroxy-5-(isoquinolin-4-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
V24
V24
表記:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
組成式:C34 H41 N5 O12 S
SMILES:c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O
InChi:InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1
定義日:2016-02-27
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
V28
V28
表記:N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
組成式:C28 H35 N5 O9 S
SMILES:O=S(=O)(c1ccc(cc1)c2ccccc2)N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C(C4NC(C)=O)O
InChi:InChI=1S/C28H35N5O9S/c1-16(2)24(28(38)39)33(43(40,41)21-11-9-19(10-12-21)18-7-5-4-6-8-18)14-20-13-32(31-30-20)27-23(29-17(3)35)26(37)25(36)22(15-34)42-27/h4-13,16,22-27,34,36-37H,14-15H2,1-3H3,(H,29,35)(H,38,39)/t22-,23-,24-,25-,26-,27-/m1/s1
定義日:2016-02-28
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
68E
68E
表記:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
組成式:C25 H20 N2 O5 S2
SMILES:c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC
InChi:InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)
定義日:2016-02-17
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
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
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
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
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
4XG
4XG
表記:2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C14 H23 N3
SMILES:C1N(Cc2c(C1)cccc2N)CCCN(C)C
InChi:InChI=1S/C14H23N3/c1-16(2)8-4-9-17-10-7-12-5-3-6-14(15)13(12)11-17/h3,5-6H,4,7-11,15H2,1-2H3
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XJ
4XJ
表記:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C14 H22 N2 O2
SMILES:COCC(N2CCc1cccc(c1C2)N)COC
InChi:InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine
4XK
4XK
表記:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
組成式:C17 H26 N2 O2
SMILES:C1N(Cc2c(C1)c(N)ccc2)CCCOC3CCOCC3
InChi:InChI=1S/C17H26N2O2/c18-17-4-1-3-14-13-19(9-5-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
4XL
4XL
表記:2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C16 H25 N3 O
SMILES:C1N(Cc2c(C1)cccc2N)CCCN3CCOCC3
InChi:InChI=1S/C16H25N3O/c17-16-4-1-3-14-5-8-19(13-15(14)16)7-2-6-18-9-11-20-12-10-18/h1,3-4H,2,5-13,17H2
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4XM
4XM
表記:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
組成式:C17 H26 N2 O2
SMILES:C1N(Cc2c(C1)cccc2N)CCCOC3CCOCC3
InChi:InChI=1S/C17H26N2O2/c18-17-4-1-3-14-5-9-19(13-16(14)17)8-2-10-21-15-6-11-20-12-7-15/h1,3-4,15H,2,5-13,18H2
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
4Z2
4Z2
表記:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
組成式:C22 H28 N4 O2
SMILES:C1CCC1Nc2nccc(c2)C(NCC(O)CN3Cc4c(CC3)cccc4)=O
InChi:InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/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）:2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyridine-4-carboxamide
K56
K56
表記:3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
組成式:C24 H27 N5 O3
SMILES:COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
InChi:InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)
定義日:2015-11-19
最終更新日:2016-06-17
公開日:2016-06-22
識別子（ID）:3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one

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