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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
QIV
QIV
表記:N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
組成式:C9 H8 N2 O2 S
SMILES:CC(=O)Nc1sc2ccc(O)cc2n1
InChi:InChI=1S/C9H8N2O2S/c1-5(12)10-9-11-7-4-6(13)2-3-8(7)14-9/h2-4,13H,1H3,(H,10,11,12)
定義日:2015-06-05
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
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
7QQ
7QQ
表記:N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
組成式:C10 H10 N2 O2 S
SMILES:COc1ccc2sc(NC(C)=O)nc2c1
InChi:InChI=1S/C10H10N2O2S/c1-6(13)11-10-12-8-5-7(14-2)3-4-9(8)15-10/h3-5H,1-2H3,(H,11,12,13)
定義日:2015-06-08
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
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
AJG
AJG
表記:N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE
組成式:C10 H7 N3 O S
SMILES:CC(=O)N=C1Nc2ccc(cc2S1)C#N
InChi:InChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14)
定義日:2015-06-15
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(6-cyano-3H-1,3-benzothiazol-2-ylidene)ethanamide
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
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
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
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)
5PW
5PW
表記:N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
組成式:C9 H7 N3 O3 S
SMILES:CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O
InChi:InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
定義日:2015-06-17
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
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
5VN
5VN
表記:Caulophyllogenin
組成式:C30 H48 O5
SMILES:CC1(C)CC[C]2([CH](O)C[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2C1)C(O)=O
InChi:InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
定義日:2015-12-09
最終更新日:2016-06-24
公開日:2016-06-29
識別子（ID）:(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-5,10-bis(oxidanyl)-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
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

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