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2PV
2PV
表記:(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one
組成式:C10 H9 N3 O S
SMILES:Nc1ccc(cc1)C=C2SC(=N)NC2=O
InChi:InChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5+
定義日:2013-12-24
最終更新日:2020-02-12
公開日:2014-01-08
識別子（ID）:(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one
2PW
2PW
表記:(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C14 H15 N O2 S2
SMILES:CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
InChi:InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1
定義日:2013-12-24
最終更新日:2020-02-12
公開日:2014-01-08
識別子（ID）:(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
2Q0
2Q0
表記:(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C14 H15 N O2 S2
SMILES:CC(C)CN1C(=S)SC(=Cc2ccc(O)cc2)C1=O
InChi:InChI=1S/C14H15NO2S2/c1-9(2)8-15-13(17)12(19-14(15)18)7-10-3-5-11(16)6-4-10/h3-7,9,16H,8H2,1-2H3/b12-7-
定義日:2013-12-29
最終更新日:2020-02-12
公開日:2014-01-15
識別子（ID）:(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
QXY
QXY
表記:{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
組成式:C19 H26 N4 O
SMILES:C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC
InChi:InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3
定義日:2020-01-14
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
S6M
S6M
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
組成式:C20 H31 N6 O9 P
SMILES:CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O
InChi:InChI=1S/C20H31N6O9P/c1-19(2)7-11(8-20(3,4)26(19)30)25-9-12(22-23-25)15-16(28)13(10-34-36(31,32)33)35-17(15)24-6-5-14(27)21-18(24)29/h5-6,9,11,13,15-17,28,30H,7-8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
R54
R54
表記:(5R,6S)-5-(4-{2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
組成式:C29 H33 N O2
SMILES:CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27+,29-/m0/s1
定義日:2020-01-30
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(5R,6S)-5-(4-{2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
WI5
WI5
表記:{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
組成式:C27 H26 N2 O3
SMILES:c2ccc1cccc(c1c2)C(=O)c3c(C)n5C(COc4cccc3c45)CN6CCOCC6
InChi:InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
定義日:2019-07-15
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
84S
84S
表記:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
組成式:C21 H17 F2 N9 O
SMILES:c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6
InChi:InChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)
定義日:2016-12-24
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
CKL
CKL
表記:4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
組成式:C19 H21 N9 O5 S
SMILES:COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
InChi:InChI=1S/C19H21N9O5S/c1-32-14-16(23-9-24-18(14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-7-11-8-22-15-13(25-11)17(29)27-19(20)26-15/h3-6,9,21H,7-8H2,1-2H3,(H,23,24,28)(H4,20,22,26,27,29)
定義日:2019-04-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
A0O
A0O
表記:7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
組成式:C15 H16 O3
SMILES:COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
InChi:InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
定義日:2018-09-12
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
L4M
L4M
表記:4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid
組成式:C15 H18 O4
SMILES:C1(CCCC1CC(O)=O)Cc2ccc(cc2)C(O)=O
InChi:InChI=1S/C15H18O4/c16-14(17)9-13-3-1-2-12(13)8-10-4-6-11(7-5-10)15(18)19/h4-7,12-13H,1-3,8-9H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid
L4S
L4S
表記:2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
組成式:C25 H29 N7 O6
SMILES:C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O
InChi:InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
BV9
BV9
表記:4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
組成式:C16 H14 N4 O
SMILES:Cn1cc(cn1)c2cncc(c2)c3ccc(cc3)C(N)=O
InChi:InChI=1S/C16H14N4O/c1-20-10-15(9-19-20)14-6-13(7-18-8-14)11-2-4-12(5-3-11)16(17)21/h2-10H,1H3,(H2,17,21)
定義日:2019-03-13
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[5-(1-methylpyrazol-4-yl)pyridin-3-yl]benzamide
EB6
EB6
表記:methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
組成式:C33 H27 N O7
SMILES:COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
InChi:InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1
定義日:2019-12-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate
EJO
EJO
表記:7-(diethylamino)chromen-2-one
組成式:C13 H15 N O2
SMILES:CCN(CC)c1ccc2C=CC(=O)Oc2c1
InChi:InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3
定義日:2020-01-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-(diethylamino)chromen-2-one
MV4
MV4
表記:7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
組成式:C21 H20 N6
SMILES:c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N
InChi:InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1
定義日:2019-04-17
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
MXQ
MXQ
表記:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
組成式:C14 H20 N2 O2
SMILES:OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
InChi:InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1
定義日:2019-10-29
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
N9G
N9G
表記:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
組成式:C21 H22 N6 O2
SMILES:C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O
InChi:InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
定義日:2019-05-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
N9Q
N9Q
表記:4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
組成式:C20 H20 Cl N O5
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
InChi:InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
定義日:2019-11-21
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
LL7
LL7
表記:(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
組成式:C25 H33 N3 O7 S
SMILES:COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
InChi:InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1
定義日:2019-03-01
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
LLD
LLD
表記:2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
組成式:C21 H25 N3 O5 S
SMILES:O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
InChi:InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1
定義日:2019-03-01
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
J4B
J4B
表記:~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
組成式:C18 H18 F2 N2 O4
SMILES:CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2
InChi:InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
定義日:2019-01-23
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
J4T
J4T
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
組成式:C20 H29 N6 O9 P
SMILES:CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O)C(C)(C)N1O
InChi:InChI=1S/C20H29N6O9P/c1-19(2)7-11(20(3,4)26(19)30)8-24-9-12(22-23-24)15-16(28)13(10-34-36(31,32)33)35-17(15)25-6-5-14(27)21-18(25)29/h5-7,9,13,15-17,28,30H,8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
J58
J58
表記:3-bromanyl-2~{H}-indazol-5-amine
組成式:C7 H6 Br N3
SMILES:Nc1ccc2n[nH]c(Br)c2c1
InChi:InChI=1S/C7H6BrN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:3-bromanyl-2~{H}-indazol-5-amine
L5A
L5A
表記:(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
組成式:C16 H20 O4
SMILES:C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
InChi:InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid

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件を2025-12-10に公開中

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