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0ZJ
0ZJ
表記:N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
組成式:C23 H36 Cl N6 O4 S
SMILES:O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
InChi:InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1
別名:ATA-FPR-CH2Cl
定義日:2008-08-05
最終更新日:2020-05-26
識別子（ID）:N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
0ZO
0ZO
表記:N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
組成式:C25 H35 Cl N4 O7
SMILES:O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2
InChi:InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1
別名:AAPF-chloromethylketone
定義日:2009-01-13
最終更新日:2020-05-26
識別子（ID）:N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
73V
73V
表記:BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
組成式:C25 H35 N3 O6
SMILES:O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C3OC3C(=O)NCCC
InChi:InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
別名:CA073
定義日:2006-01-04
最終更新日:2020-05-26
識別子（ID）:benzyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
74M
74M
表記:METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
組成式:C19 H31 N3 O6
SMILES:O=C(NCCC)C2OC2C(=O)NC(C(=O)N1C(C(=O)OC)CCC1)C(C)CC
InChi:InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
別名:CA074ME
定義日:2006-01-05
最終更新日:2020-05-26
識別子（ID）:methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
77B
77B
表記:BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
組成式:C29 H35 N3 O6
SMILES:O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C4OC4C(=O)NCc3ccccc3
InChi:InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1
別名:CA077
定義日:2006-01-05
最終更新日:2020-05-26
識別子（ID）:benzyl N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
78A
78A
表記:N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE
組成式:C22 H29 N3 O6
SMILES:O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C3OC3C(=O)NCc2ccccc2
InChi:InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
別名:CA078
定義日:2006-01-05
最終更新日:2020-05-26
識別子（ID）:N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline
2J8
2J8
表記:(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
組成式:C24 H30 N6 O3 Se3
SMILES:O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C
InChi:InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m0/s1
別名:cyclic-tris-(S)-valineselenazole
定義日:2013-10-25
最終更新日:2020-05-26
公開日:2013-11-13
識別子（ID）:(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
090
090
表記:N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE
組成式:C18 H16 N5 O3
SMILES:O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4
InChi:InChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1
別名:N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE
定義日:2006-10-19
最終更新日:2020-05-26
識別子（ID）:7,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium
UGG
UGG
表記:2-(isoquinolin-4-yl)-N-phenylacetamide
組成式:C17 H14 N2 O
SMILES:N(c1ccccc1)C(=O)Cc2c3c(cnc2)cccc3
InChi:InChI=1S/C17H14N2O/c20-17(19-15-7-2-1-3-8-15)10-14-12-18-11-13-6-4-5-9-16(13)14/h1-9,11-12H,10H2,(H,19,20)
定義日:2020-05-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-(isoquinolin-4-yl)-N-phenylacetamide
O2H
O2H
表記:~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
組成式:C31 H32 N4 O5
SMILES:CCCC1=Nc2ccc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)cc2C(C)(C)O1
InChi:InChI=1S/C31H32N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,6-7,17H2,1-5H3,(H,34,36)
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
O2K
O2K
表記:~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
組成式:C29 H30 N4 O5
SMILES:CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1
InChi:InChI=1S/C29H30N4O5/c1-5-28(34)32-16-19-10-18(2)11-20(12-19)33-29(35)15-25-27(37-4)14-22(17-31-25)38-26-8-9-30-24-13-21(36-3)6-7-23(24)26/h6-14,17H,5,15-16H2,1-4H3,(H,32,34)(H,33,35)
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide
O35
O35
表記:~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
組成式:C28 H30 N4 O4
SMILES:COc1ccc2c(Oc3cnc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1
InChi:InChI=1S/C28H30N4O4/c1-18-10-19(17-32(2)3)12-20(11-18)31-28(33)15-25-27(35-5)14-22(16-30-25)36-26-8-9-29-24-13-21(34-4)6-7-23(24)26/h6-14,16H,15,17H2,1-5H3,(H,31,33)
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
O3E
O3E
表記:~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
組成式:C31 H28 N4 O5
SMILES:COc1ccc2c(Oc3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC)c(OC)c3)ccnc2c1
InChi:InChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36)
定義日:2020-01-22
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
MQC
MQC
表記:4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide
組成式:C18 H18 N4 O
SMILES:N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC
InChi:InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22)
定義日:2019-12-17
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide
QSA
QSA
表記:~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide
組成式:C21 H20 N3 O S
SMILES:C1=CN(C)c4ccccc4C/1=Cc2[n+](CC(NC)=O)c3c(s2)cccc3
InChi:InChI=1S/C21H19N3OS/c1-22-20(25)14-24-18-9-5-6-10-19(18)26-21(24)13-15-11-12-23(2)17-8-4-3-7-16(15)17/h3-13H,14H2,1-2H3/p+1
定義日:2019-12-16
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:3-[2-(methylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
QW4
QW4
表記:2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
組成式:C21 H19 N2 O S
SMILES:C=3N(C)c4ccccc4C(=Cc1[n+](CC(C)=O)c2c(s1)cccc2)C=3
InChi:InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1
定義日:2020-01-03
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
JUW
JUW
表記:4-(1-methylindol-3-yl)pyrimidin-2-amine
組成式:C13 H12 N4
SMILES:Cn1cc(c2ccnc(N)n2)c3ccccc13
InChi:InChI=1S/C13H12N4/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3,(H2,14,15,16)
定義日:2019-04-02
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:4-(1-methylindol-3-yl)pyrimidin-2-amine
JX8
JX8
表記:5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
組成式:C10 H7 N5 O
SMILES:Oc1ccc(c2[nH]nnn2)c3cccnc13
InChi:InChI=1S/C10H7N5O/c16-8-4-3-7(10-12-14-15-13-10)6-2-1-5-11-9(6)8/h1-5,16H,(H,12,13,14,15)
定義日:2019-04-10
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
NN5
NN5
表記:[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
組成式:C25 H25 N5 O3
SMILES:Cc1cc(cc(C)c1O)c2ccc3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2
InChi:InChI=1S/C25H25N5O3/c1-16-13-20(14-17(2)23(16)31)19-5-8-22-27-25(28-30(22)15-19)26-21-6-3-18(4-7-21)24(32)29-9-11-33-12-10-29/h3-8,13-15,31H,9-12H2,1-2H3,(H,26,28)
定義日:2019-12-06
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
QMD
QMD
表記:2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
組成式:C19 H20 N3 O12 P
SMILES:C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)OC(=C)C(O)=O
InChi:InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1
定義日:2019-11-20
最終更新日:2020-05-08
公開日:2020-05-13
識別子（ID）:5-O-[(S)-[(1-carboxyethenyl)oxy](hydroxy)phosphoryl]-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
TV1
TV1
表記:N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
組成式:C27 H37 N5 O4
SMILES:c1ccc2c(c1)cc(c(n2)OC)c3cnc(n3)C(CCCCCC(CC)(O)O)NC(C4CN(C4)C)=O
InChi:InChI=1S/C27H37N5O4/c1-4-27(34,35)13-9-5-6-12-22(30-25(33)19-16-32(2)17-19)24-28-15-23(29-24)20-14-18-10-7-8-11-21(18)31-26(20)36-3/h7-8,10-11,14-15,19,22,34-35H,4-6,9,12-13,16-17H2,1-3H3,(H,28,29)(H,30,33)/t22-/m0/s1
定義日:2020-04-01
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide
TV7
TV7
表記:(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
組成式:C32 H45 N5 O4
SMILES:C(C)C(CCCCCC(c3ncc(c1c(nc2c(c1)cccc2)OC)n3)NC(=O)C5CC45CCN(CC)CC4)(O)O
InChi:InChI=1S/C32H45N5O4/c1-4-32(39,40)14-10-6-7-13-26(35-29(38)24-20-31(24)15-17-37(5-2)18-16-31)28-33-21-27(34-28)23-19-22-11-8-9-12-25(22)36-30(23)41-3/h8-9,11-12,19,21,24,26,39-40H,4-7,10,13-18,20H2,1-3H3,(H,33,34)(H,35,38)/t24-,26+/m1/s1
定義日:2020-04-01
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:(1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide
JU8
JU8
表記:5-(1-methylindol-3-yl)pyrimidin-4-amine
組成式:C13 H12 N4
SMILES:Cn1cc(c2cncnc2N)c3ccccc13
InChi:InChI=1S/C13H12N4/c1-17-7-11(9-4-2-3-5-12(9)17)10-6-15-8-16-13(10)14/h2-8H,1H3,(H2,14,15,16)
定義日:2019-03-28
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:5-(1-methylindol-3-yl)pyrimidin-4-amine
HWZ
HWZ
表記:3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
組成式:C19 H26 N6
SMILES:CN1CCC(CC1)N(C)c2nc3ccccc3c(n2)N(C)CCC#N
InChi:InChI=1S/C19H26N6/c1-23-13-9-15(10-14-23)25(3)19-21-17-8-5-4-7-16(17)18(22-19)24(2)12-6-11-20/h4-5,7-8,15H,6,9-10,12-14H2,1-3H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]amino]propanenitrile
HXN
HXN
表記:3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile
組成式:C18 H25 Br N6
SMILES:CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N
InChi:InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3
定義日:2019-01-02
最終更新日:2020-05-01
公開日:2020-05-06
識別子（ID）:3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile

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