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R0S
R0S
表記:4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
組成式:C27 H24 Cl N5 O3
SMILES:COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC#N)c3cnccc34)=O)c5)OC
InChi:InChI=1S/C27H24ClN5O3/c1-35-25-8-6-20(15-26(25)36-2)33-23-9-11-30-16-24(23)32(27(33)34)17-21-14-18-13-19(28)5-7-22(18)31(21)12-4-3-10-29/h5-9,11,13-16H,3-4,12,17H2,1-2H3
定義日:2020-01-21
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
D2L
D2L
表記:[(3R,6R)-6-methyloctan-3-yl] 2-[(2S,4S,6R)-2-[(2S)-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate
組成式:C26 H51 N O4 S
SMILES:CCC[CH](CC)C[CH]1C[CH](CC[S](=O)(=O)O[CH](CC)CC[CH](C)CC)C[CH](C)N1CC=O
InChi:InChI=1S/C26H51NO4S/c1-7-11-23(9-3)19-25-20-24(18-22(6)27(25)15-16-28)14-17-32(29,30)31-26(10-4)13-12-21(5)8-2/h16,21-26H,7-15,17-20H2,1-6H3/t21-,22-,23+,24+,25+,26-/m1/s1
定義日:2019-06-05
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:[(3~{R},6~{R})-6-methyloctan-3-yl] 2-[(2~{S},4~{S},6~{R})-2-[(2~{S})-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate
DY3
DY3
表記:3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
組成式:C15 H21 N3 O S
SMILES:CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2
InChi:InChI=1S/C15H21N3OS/c1-10-8-13(9-11(2)12(10)3)18-14(6-5-7-19)16-17-15(18)20-4/h8-9,19H,5-7H2,1-4H3
定義日:2019-09-18
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
E2C
E2C
表記:5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine
組成式:C21 H27 Cl N2 O
SMILES:CCN(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13
InChi:InChI=1S/C21H27ClN2O/c1-3-23(4-2)14-8-5-9-15-24-18-10-6-7-11-20(18)25-21-13-12-17(22)16-19(21)24/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3
定義日:2019-10-02
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine
E2F
E2F
表記:2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine
組成式:C19 H21 Cl N2 O
SMILES:Clc1ccc2Oc3ccccc3N(CCC4CCNCC4)c2c1
InChi:InChI=1S/C19H21ClN2O/c20-15-5-6-19-17(13-15)22(12-9-14-7-10-21-11-8-14)16-3-1-2-4-18(16)23-19/h1-6,13-14,21H,7-12H2
定義日:2019-10-02
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine
E2L
E2L
表記:2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine
組成式:C20 H23 Cl N2 O
SMILES:Clc1ccc2Oc3ccccc3N(CCC[CH]4CCCNC4)c2c1
InChi:InChI=1S/C20H23ClN2O/c21-16-9-10-20-18(13-16)23(17-7-1-2-8-19(17)24-20)12-4-6-15-5-3-11-22-14-15/h1-2,7-10,13,15,22H,3-6,11-12,14H2/t15-/m0/s1
定義日:2019-10-02
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine
E2O
E2O
表記:7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine
組成式:C19 H22 Cl N3 O
SMILES:Clc1ccc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2c1
InChi:InChI=1S/C19H22ClN3O/c20-15-5-6-18-17(11-15)23(16-7-9-22-13-19(16)24-18)10-2-4-14-3-1-8-21-12-14/h5-7,9,11,13-14,21H,1-4,8,10,12H2/t14-/m0/s1
定義日:2019-10-02
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine
E2R
E2R
表記:4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine
組成式:C19 H21 Cl N2 O
SMILES:N[CH]1CC[CH](CC1)CN2c3ccccc3Oc4ccc(Cl)cc24
InChi:InChI=1S/C19H21ClN2O/c20-14-7-10-19-17(11-14)22(12-13-5-8-15(21)9-6-13)16-3-1-2-4-18(16)23-19/h1-4,7,10-11,13,15H,5-6,8-9,12,21H2/t13-,15-
定義日:2019-10-02
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine
E2U
E2U
表記:2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine
組成式:C20 H25 Cl N4 O
SMILES:NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc24
InChi:InChI=1S/C20H25ClN4O/c21-16-1-2-19-18(13-16)25(17-3-8-23-14-20(17)26-19)11-6-15-4-9-24(10-5-15)12-7-22/h1-3,8,13-15H,4-7,9-12,22H2
定義日:2019-10-02
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine
ELF
ELF
表記:(2S)-2-azanyl-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propanal
組成式:C8 H14 N2 O2
SMILES:N[CH](C[CH]1CCCNC1=O)C=O
InChi:InChI=1S/C8H14N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h5-7H,1-4,9H2,(H,10,12)/t6-,7-/m0/s1
定義日:2020-01-14
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:(2~{S})-2-azanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propanal
EOC
EOC
表記:(2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
組成式:C23 H31 N3 O4
SMILES:CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:InChI=1S/C23H31N3O4/c1-16(2)13-20(26-21(28)11-10-17-7-4-3-5-8-17)23(30)25-19(15-27)14-18-9-6-12-24-22(18)29/h3-5,7-8,10-11,15-16,18-20H,6,9,12-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1
定義日:2020-01-17
最終更新日:2020-05-22
公開日:2020-05-27
識別子（ID）:(2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
P4J
P4J
表記:[(2~{R},3~{R},4~{R},5~{S})-2-(5-azanylimidazol-1-yl)-4-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]oxy-5-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxymethyl]oxolan-3-yl]oxy-tris(oxidanyl)vanadium
組成式:C8 H9 N2 O22 V6
SMILES:C1(C(O[V](O)(O)O)C(O[V](O)(O)O[V](O)(O)O[V](O)(O)O)C(CO[V](O)(O)O[V](O)(O)O)O1)n2ccnc2
InChi:InChI=1S/C8H9N2O4.15H2O.3O.6V/c11-3-5-6(12)7(13)8(14-5)10-2-1-9-4-10
定義日:2019-07-30
最終更新日:2020-05-18
公開日:2020-04-29
識別子（ID）:vanadium(4+) hydroxide dihydroxy(dioxido)vanadium (2R,3R,4R,5S)-2-(1H-imidazol-1-yl)-5-(oxidomethyl)tetrahydrofuran-3,4-diolate trihydroxy(oxido)vanadium (4:10:1:1:1) (non-preferred name)
YF2
YF2
表記:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
組成式:C30 H28 N6 O3 S
SMILES:CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6
InChi:InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
定義日:2019-05-20
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
T02
T02
表記:1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C17 H16 Cl N3 O2
SMILES:CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(O)=O)c13
InChi:InChI=1S/C17H16ClN3O2/c1-9(2)15-14-13(17(22)23)8-10(3)19-16(14)21(20-15)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,22,23)
定義日:2019-09-25
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
T06
T06
表記:6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
組成式:C20 H22 F N3 O2
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13
InChi:InChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26)
定義日:2019-09-25
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
UAY
UAY
表記:7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
組成式:C13 H8 N2 O2 S
SMILES:c1(ccccc1)c3sc2c(C(NC(C/2=N)=O)=O)c3
InChi:InChI=1S/C13H8N2O2S/c14-10-11-8(12(16)15-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6,14H,(H,15,16,17)/b14-10-
定義日:2020-05-06
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:(7E)-7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
UBG
UBG
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
組成式:C27 H34 N9 O18 P3
SMILES:P(O)(OP(OCC(C(C(CN2c3c(N=C1C(NC(N=C12)=O)=O)cc(c(C)c3)C)O)O)O)(O)=O)(=O)OCC4OC(C(C4OP(=O)(O)O)O)n5c6c(nc5)c(N)ncn6
InChi:InChI=1S/C27H34N9O18P3/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(41)34-27(42)33-24)5-14(37)19(39)15(38)6-50-56(46,47)54-57(48,49)51-7-16-21(53-55(43,44)45)20(40)26(52-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-40H,5-7H2,1-2H3,(H,46,47)(H,48,49)(H2,28,29,30)(H,34,41,42)(H2,43,44,45)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
定義日:2020-05-06
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
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
NJY
NJY
表記:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
組成式:C33 H43 F N4 O8 S
SMILES:C12CC3COC1OCC2C3OC(=O)NC(Cc4cccc(c4)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
InChi:InChI=1S/C33H43FN4O8S/c1-18(2)14-38(47(41,42)23-8-9-26-29(13-23)45-32(36-26)35-19(3)4)15-28(39)27(11-20-6-5-7-22(34)10-20)37-33(40)46-30-21-12-24-25(30)17-44-31(24)43-16-21/h5-10,13,18-19,21,24-25,27-28,30-31,39H,11-12,14-17H2,1-4H3,(H,35,36)(H,37,40)/t21-,24-,25-,27+,28-,30+,31+/m1/s1
定義日:2019-05-16
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
NKA
NKA
表記:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
組成式:C33 H43 F N4 O8 S
SMILES:C12CC3COC1OCC2C3OC(=O)NC(Cc4ccc(cc4)F)C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
InChi:InChI=1S/C33H43FN4O8S/c1-18(2)14-38(47(41,42)23-9-10-26-29(13-23)45-32(36-26)35-19(3)4)15-28(39)27(11-20-5-7-22(34)8-6-20)37-33(40)46-30-21-12-24-25(30)17-44-31(24)43-16-21/h5-10,13,18-19,21,24-25,27-28,30-31,39H,11-12,14-17H2,1-4H3,(H,35,36)(H,37,40)/t21-,24-,25-,27+,28-,30+,31+/m1/s1
定義日:2019-05-16
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
NTK
NTK
表記:2,3-di(butanoyloxy)propyl butanoate
組成式:C15 H26 O6
SMILES:CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChi:InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
定義日:2019-12-12
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:2,3-di(butanoyloxy)propyl butanoate
O7P
O7P
表記:2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
組成式:C21 H21 N3 O3
SMILES:Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
InChi:InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3
定義日:2019-06-17
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
OH8
OH8
表記:~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide
組成式:C25 H33 N5 O3
SMILES:COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
InChi:InChI=1S/C25H33N5O3/c1-17(2)33-21-12-20(15-26-16-21)19-4-5-23-22(13-19)24(29-28-23)25(31)27-14-18-6-8-30(9-7-18)10-11-32-3/h4-5,12-13,15-18H,6-11,14H2,1-3H3,(H,27,31)(H,28,29)
定義日:2020-03-10
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide
OHK
OHK
表記:~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
組成式:C22 H26 N4 O3
SMILES:CC(C)Oc1cncc(c1)c2ccc3cnc(n3c2)C(=O)NCC4CCOCC4
InChi:InChI=1S/C22H26N4O3/c1-15(2)29-20-9-18(11-23-13-20)17-3-4-19-12-24-21(26(19)14-17)22(27)25-10-16-5-7-28-8-6-16/h3-4,9,11-16H,5-8,10H2,1-2H3,(H,25,27)
定義日:2020-03-11
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
P4B
P4B
表記:(2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid
組成式:C6 H14 N2 O3
SMILES:C[CH](O)N[CH](CCN)C(O)=O
InChi:InChI=1S/C6H14N2O3/c1-4(9)8-5(2-3-7)6(10)11/h4-5,8-9H,2-3,7H2,1H3,(H,10,11)/t4-,5+/m0/s1
定義日:2020-04-14
最終更新日:2020-05-15
公開日:2020-05-20
識別子（ID）:(2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid

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件を2024-10-09に公開中

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