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SBV
SBV
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside
組成式:C27 H49 N6 O12 P
SMILES:c4(CNCC3CCC(C(OC1C(CC(N)C(C1O)OC2C(O)C(NC)C(CO2)(C)O)N)O3)N)c(COP(O)(O)=O)cnc(c4O)C
InChi:InChI=1S/C27H49N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7,14,16-18,20-26,31-32,34-37H,4-6,8-11,28-30H2,1-3H3,(H2,38,39,40)/t14-,16-,17+,18-,20+,21-,22-,23+,24-,25-,26-,27+/m1/s1
別名:PLP-sisomicin
定義日:2020-03-06
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside
TG2
TG2
表記:4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
組成式:C18 H17 N O4
SMILES:OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m1/s1
定義日:2020-12-22
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
TJ5
TJ5
表記:(2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
組成式:C18 H17 N O4
SMILES:OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m0/s1
定義日:2020-12-22
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(2~{S},4~{S})-4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid
U8N
U8N
表記:4-oxidanyl-2~{H}-isoquinolin-1-one
組成式:C9 H7 N O2
SMILES:OC1=CNC(=O)c2ccccc12
InChi:InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12)
定義日:2021-02-02
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:4-oxidanyl-2~{H}-isoquinolin-1-one
UJ2
UJ2
表記:2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
組成式:C22 H18 N2 O3
SMILES:CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)c4ccccc4
InChi:InChI=1S/C22H18N2O3/c1-27-20(16-9-7-15(8-10-16)14-5-3-2-4-6-14)21-23-18-12-11-17(22(25)26)13-19(18)24-21/h2-13,20H,1H3,(H,23,24)(H,25,26)/t20-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-[(~{S})-methoxy-(4-phenylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
UJ5
UJ5
表記:2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
組成式:C19 H20 N2 O3
SMILES:CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C
InChi:InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid
UJ8
UJ8
表記:(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
組成式:C17 H18 N2 O
SMILES:CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2
InChi:InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
UJH
UJH
表記:1-methoxy-4-oxoquinoline
組成式:C10 H9 N O2
SMILES:CON1C=CC(=O)c2ccccc12
InChi:InChI=1S/C10H9NO2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
別名:1-methoxyquinolin-4-one
定義日:2021-02-23
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1-methoxyquinolin-4-one
UK5
UK5
表記:1-oxidanylquinolin-4-one
組成式:C9 H7 N O2
SMILES:ON1C=CC(=O)c2ccccc12
InChi:InChI=1S/C9H7NO2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
定義日:2021-02-26
最終更新日:2021-09-17
公開日:2021-09-22
識別子（ID）:1-oxidanylquinolin-4-one
ZJS
ZJS
表記:N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
組成式:C15 H22 N5 O7 P
SMILES:C/C(C)=CCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChi:InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
定義日:2021-04-30
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
ZKP
ZKP
表記:FE3-S4 methylated cluster
組成式:C H3 Fe3 S4
SMILES:CS[Fe]1S[Fe]S[Fe]S1
InChi:InChI=1S/CH3S.3Fe.3S/c1-2
定義日:2021-05-01
最終更新日:2021-09-10
公開日:2021-09-15
YXG
YXG
表記:Milvexian
組成式:C28 H23 Cl2 F2 N9 O2
SMILES:Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
InChi:InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
別名:BMS-986177
定義日:2021-04-05
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
ZL5
ZL5
表記:3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
組成式:C18 H14 F4 N6
SMILES:Cn1nc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c3cccc(C)c23)nn1
InChi:InChI=1S/C18H14F4N6/c1-10-4-3-5-12-16(13-8-11(18(20,21)22)6-7-14(13)19)25-28(17(10)12)9-15-23-26-27(2)24-15/h3-8H,9H2,1-2H3
定義日:2021-07-21
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
Y6Y
Y6Y
表記:3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
組成式:C27 H28 N4 O3 S2
SMILES:Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
InChi:InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
定義日:2021-02-08
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
Z26
Z26
表記:2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
組成式:C18 H15 Cl N2 O2
SMILES:Clc1cc(CC(=O)Nc2cncc3ccccc32)c(OC)cc1
InChi:InChI=1S/C18H15ClN2O2/c1-23-17-7-6-14(19)8-13(17)9-18(22)21-16-11-20-10-12-4-2-3-5-15(12)16/h2-8,10-11H,9H2,1H3,(H,21,22)
定義日:2021-09-08
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
UXT
UXT
表記:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C33 H43 N7 O
SMILES:CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
InChi:InChI=1S/C33H43N7O/c1-32(2)12-16-38(17-13-32)22-27-8-10-28(11-9-27)40-23-31(41)37-33(24-40)14-18-39(19-15-33)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-11,20,25H,12-19,21-24H2,1-2H3,(H,37,41)(H,34,35,36)
定義日:2021-03-26
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
UXZ
UXZ
表記:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C27 H39 N7 O
SMILES:CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:InChI=1S/C27H39N7O/c1-26(2)8-12-32(13-9-26)17-21-4-6-22(7-5-21)34-18-25(35)31-27(19-34)10-14-33(15-11-27)24-16-23(28-3)29-20-30-24/h4-7,16,20H,8-15,17-19H2,1-3H3,(H,31,35)(H,28,29,30)
定義日:2021-03-26
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
UY2
UY2
表記:3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
組成式:C26 H37 N7 O
SMILES:CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:InChI=1S/C26H37N7O/c1-25(2)8-12-31(13-9-25)17-20-4-6-21(7-5-20)33-18-26(30-24(33)34)10-14-32(15-11-26)23-16-22(27-3)28-19-29-23/h4-7,16,19H,8-15,17-18H2,1-3H3,(H,30,34)(H,27,28,29)
定義日:2021-03-26
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
UY5
UY5
表記:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C29 H43 N7 O
SMILES:CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:InChI=1S/C29H43N7O/c1-22(2)32-25-17-26(31-21-30-25)35-15-11-29(12-16-35)20-36(19-27(37)33-29)24-7-5-23(6-8-24)18-34-13-9-28(3,4)10-14-34/h5-8,17,21-22H,9-16,18-20H2,1-4H3,(H,33,37)(H,30,31,32)
定義日:2021-03-26
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
UYZ
UYZ
表記:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C28 H37 N7 O
SMILES:CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5ncnc6[nH]ccc56)C3
InChi:InChI=1S/C28H37N7O/c1-27(2)8-13-33(14-9-27)17-21-3-5-22(6-4-21)35-18-24(36)32-28(19-35)10-15-34(16-11-28)26-23-7-12-29-25(23)30-20-31-26/h3-7,12,20H,8-11,13-19H2,1-2H3,(H,32,36)(H,29,30,31)
別名:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
定義日:2021-03-30
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
UZ2
UZ2
表記:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C28 H41 N7 O
SMILES:CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31)
定義日:2021-03-30
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
UZB
UZB
表記:9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
組成式:C28 H36 Cl N7 O
SMILES:CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5nc(Cl)nc6[nH]ccc56)C3
InChi:InChI=1S/C28H36ClN7O/c1-27(2)8-13-34(14-9-27)17-20-3-5-21(6-4-20)36-18-23(37)33-28(19-36)10-15-35(16-11-28)25-22-7-12-30-24(22)31-26(29)32-25/h3-7,12H,8-11,13-19H2,1-2H3,(H,33,37)(H,30,31,32)
定義日:2021-03-30
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
VJZ
VJZ
表記:5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
組成式:C23 H23 N7 O
SMILES:CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5cnn(C)c5C
InChi:InChI=1S/C23H23N7O/c1-15-11-18(20-12-25-29(4)16(20)2)6-7-19(15)22-26-27-23(31-22)28(3)13-17-5-8-21-24-9-10-30(21)14-17/h5-12,14H,13H2,1-4H3
定義日:2021-05-20
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
VK2
VK2
表記:4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile
組成式:C24 H22 N8 O
SMILES:CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N
InChi:InChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3
定義日:2021-05-20
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile
VK5
VK5
表記:~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
組成式:C32 H35 N9 O
SMILES:CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23
InChi:InChI=1S/C32H35N9O/c1-20-14-26(29-21(2)37-40(7)22(29)3)15-34-30(20)31-35-36-32(42-31)39(6)18-24-10-13-28-33-16-27(41(28)19-24)25-11-8-23(9-12-25)17-38(4)5/h8-16,19H,17-18H2,1-7H3
定義日:2021-05-20
最終更新日:2021-09-10
公開日:2021-09-15
識別子（ID）:~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine

234785

件を2025-04-16に公開中

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