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5J4
5J4
表記:2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
組成式:C14 H9 N3 O S2
SMILES:c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4
InChi:InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H
定義日:2015-09-29
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
5KK
5KK
表記:1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
組成式:C12 H30 N8
SMILES:C1N2CNCCNCN(CNCCN1)CNCCNC2
InChi:InChI=1S/C12H30N8/c1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20/h13-18H,1-12H2
定義日:2015-10-12
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
ETU
ETU
表記:(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
組成式:C24 H30 Cl N7 O2
SMILES:C[CH]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
InChi:InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
定義日:2015-08-20
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:(3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
8LC
8LC
表記:N,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)
組成式:C22 H28 N2 O6
SMILES:Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O
InChi:InChI=1S/C22H28N2O6/c25-17-11-7-9-15(19(17)27)21(29)23-13-5-3-1-2-4-6-14-24-22(30)16-10-8-12-18(26)20(16)28/h7-12,25-28H,1-6,13-14H2,(H,23,29)(H,24,30)
定義日:2015-08-19
最終更新日:2016-09-23
公開日:2016-09-28
識別子（ID）:N-[8-[[2,3-bis(oxidanyl)phenyl]carbonylamino]octyl]-2,3-bis(oxidanyl)benzamide
XH8
XH8
表記:7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
組成式:C18 H20 N4
SMILES:Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
InChi:InChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22)
定義日:2016-06-18
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:7-[(3-pyridin-3-ylpropylamino)methyl]quinolin-2-amine
XNH
XNH
表記:(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
組成式:C25 H33 N7 O3
SMILES:COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)cc4
InChi:InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
定義日:2016-06-17
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
71P
71P
表記:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
組成式:C22 H25 N O5 S
SMILES:COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
InChi:InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
定義日:2016-08-12
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
75H
75H
表記:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
組成式:C31 H29 F N4 O5
SMILES:COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5
InChi:InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
定義日:2016-08-29
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
767
767
表記:N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine
組成式:C17 H27 N5 O2
SMILES:COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC
InChi:InChI=1S/C17H27N5O2/c1-21(2)9-7-8-18-17-19-13-11-15(24-6)14(23-5)10-12(13)16(20-17)22(3)4/h10-11H,7-9H2,1-6H3,(H,18,19,20)
定義日:2016-06-17
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine
59N
59N
表記:8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C27 H30 Cl N7 O
SMILES:N(c4nc3N(C(=O)C(c1ccc(cc1Cl)c2nc(cnc2)C)=Cc3cn4)CC5CCC(N)CC5)CC
InChi:InChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34)/t17-,20-
定義日:2015-08-27
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
MO0
MO0
表記:mannopine
組成式:C11 H22 N2 O8
SMILES:NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1
定義日:2016-06-12
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]pentanoic acid
8DT
8DT
表記:5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine
組成式:C14 H20 N3 O9 P
SMILES:CC(=O)NCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C14H20N3O9P/c1-8(18)15-4-2-3-9-6-17(14(21)16-13(9)20)12-5-10(19)11(26-12)7-25-27(22,23)24/h2-3,6,10-12,19H,4-5,7H2,1H3,(H,15,18)(H,16,20,21)(H2,22,23,24)/b3-2+/t10-,11+,12+/m0/s1
定義日:2016-09-12
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:[(2~{R},3~{S},5~{R})-5-[5-[(~{E})-3-acetamidoprop-1-enyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
67Q
67Q
表記:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
組成式:C18 H19 F2 N5 O3 S2
SMILES:c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O
InChi:InChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26)
定義日:2016-02-15
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
67R
67R
表記:5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
組成式:C17 H15 Cl F N5 O3 S2
SMILES:c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
InChi:InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
定義日:2016-02-15
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
6CO
6CO
表記:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
組成式:C40 H37 Fe N4 O4
SMILES:c1ccc(cc1)[Fe]357N2C=8C(CCC(O)=O)=C(C2=CC4=N3C(C(=C4C=C)C)=Cc6n5c(c(c6C=C)C)C=C9N7=C(C=8)C(CCC(O)=O)=C9C)C
InChi:InChI=1S/C34H34N4O4.C6H5.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2016-03-14
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
6CQ
6CQ
表記:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
組成式:C41 H39 Fe N4 O4
SMILES:c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9
InChi:InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2016-03-14
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
6KK
6KK
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
組成式:C32 H48 N2 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC
InChi:InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1
定義日:2016-04-22
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6KQ
6KQ
表記:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
組成式:C35 H46 N2 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC
InChi:InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1
定義日:2016-04-22
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6KR
6KR
表記:(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
組成式:C33 H50 N2 O8 S
SMILES:O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O
InChi:InChI=1S/C33H50N2O8S/c1-21(2)18-35(44(38,39)26-8-6-25(40-3)7-9-26)19-29(36)28(17-33-14-22-11-23(15-33)13-24(12-22)16-33)34-32(37)43-30-20-42-31-27(30)5-4-10-41-31/h6-9,21-24,27-31,36H,4-5,10-20H2,1-3H3,(H,34,37)/t22-,23+,24-,27-,28-,29+,30-,31+,33-/m0/s1
定義日:2016-04-22
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
6ND
6ND
表記:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
組成式:C18 H17 F2 N5 O3 S2
SMILES:c2(c(nc(C(NCc1cnc(s1)C)=O)cn2)C)CNS(c3cc(c(F)cc3)F)(=O)=O
InChi:InChI=1S/C18H17F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-6,8,24H,7,9H2,1-2H3,(H,23,26)
定義日:2016-05-10
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
6OQ
6OQ
表記:2-ethyl-1,2-dihydro-1,2-azaborinine
組成式:C6 H10 B N
SMILES:CCB1NC=CC=C1
InChi:InChI=1S/C6H10BN/c1-2-7-5-3-4-6-8-7/h3-6,8H,2H2,1H3
定義日:2016-05-13
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:2-ethyl-1,2-dihydro-1,2-azaborinine
6QH
6QH
表記:5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
組成式:C16 H16 Cl N5 O3
SMILES:COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
InChi:InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)
定義日:2016-05-24
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
6SU
6SU
表記:methyl 3-(methylsulfonylamino)benzoate
組成式:C9 H11 N O4 S
SMILES:COC(=O)c1cccc(N[S](C)(=O)=O)c1
InChi:InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3
定義日:2016-06-15
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:methyl 3-(methylsulfonylamino)benzoate
6U5
6U5
表記:~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
組成式:C12 H17 N3 O2 S
SMILES:CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1
InChi:InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h5-6,8-9,14H,3-4,7H2,1-2H3
定義日:2016-06-24
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
6XR
6XR
表記:(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
組成式:C13 H10 N2 O3 S2
SMILES:OC(=O)[CH]1CSC(=N1)c2csc(n2)c3ccccc3O
InChi:InChI=1S/C13H10N2O3S2/c16-10-4-2-1-3-7(10)11-14-8(5-19-11)12-15-9(6-20-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m0/s1
定義日:2016-07-19
最終更新日:2016-09-16
公開日:2016-09-21
識別子（ID）:(4~{R})-2-[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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