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A1JB2
A1JB2
表記:4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol
組成式:C23 H24 N6 O7 S2
SMILES:CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5
InChi:InChI=1S/C23H24N6O7S2/c1-27(2)17-5-6-20(23-22(17)25-36-26-23)37(32,33)28-8-10-29(11-9-28)38(34,35)21-13-19(31)18(30)12-16(21)15-4-3-7-24-14-15/h3-7,12-14,30-31H,8-11H2,1-2H3
別名:DEHSUWFLXFTDPH-UHFFFAOYSA-N
定義日:2025-05-07
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol
A1JB3
A1JB3
表記:4-[4-[(7-azanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
組成式:C16 H17 N5 O7 S2
SMILES:Nc1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
InChi:InChI=1S/C16H17N5O7S2/c17-11-2-4-14(16-15(11)18-28-19-16)30(26,27)21-7-5-20(6-8-21)29(24,25)10-1-3-12(22)13(23)9-10/h1-4,9,22-23H,5-8,17H2
別名:BEHXKSOMSFVUBW-UHFFFAOYSA-N
定義日:2025-05-07
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:4-[4-[(7-azanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
A1JBW
A1JBW
表記:4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
組成式:C18 H21 N5 O7 S2
SMILES:CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4
InChi:InChI=1S/C18H21N5O7S2/c1-21(2)13-4-6-16(18-17(13)19-30-20-18)32(28,29)23-9-7-22(8-10-23)31(26,27)12-3-5-14(24)15(25)11-12/h3-6,11,24-25H,7-10H2,1-2H3
定義日:2025-05-07
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
A1JBZ
A1JBZ
表記:4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
組成式:C21 H25 N5 O7 S2
SMILES:Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCCCC4)c5nonc35
InChi:InChI=1S/C21H25N5O7S2/c27-17-6-4-15(14-18(17)28)34(29,30)25-10-12-26(13-11-25)35(31,32)19-7-5-16(20-21(19)23-33-22-20)24-8-2-1-3-9-24/h4-7,14,27-28H,1-3,8-13H2
別名:ISODZKPLYYJZLI-UHFFFAOYSA-N
定義日:2025-05-07
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol
A1JC6
A1JC6
表記:(~{E})-3-[3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
組成式:C16 H10 F3 N O3
SMILES:FC(F)(F)c1cccc(c1)C(=O)C=Cc2cccc(c2)[N+](=O)=O
InChi:InChI=1S/C16H10F3NO3/c17-16(18,19)13-5-2-4-12(10-13)15(21)8-7-11-3-1-6-14(9-11)20(22)23/h1-10H/q+1/b8-7+
定義日:2025-05-12
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:(~{E})-3-[3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
A1JC8
A1JC8
表記:(~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
組成式:C17 H11 F3 O3
SMILES:FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc3[oH]coc3c2
InChi:InChI=1S/C17H11F3O3/c18-17(19,20)13-3-1-2-12(9-13)14(21)6-4-11-5-7-15-16(8-11)23-10-22-15/h1-10,22H/b6-4+
定義日:2025-05-12
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:(~{E})-3-(1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
A1JCO
A1JCO
表記:(~{E})-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
組成式:C16 H10 F3 N O3
SMILES:FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccc(cc2)[N](=O)=O
InChi:InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H
定義日:2025-05-09
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:(~{E})-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
A1JFD
A1JFD
表記:2-[(4~{S})-1,1,6,6-tetrakis(oxidanyl)-3-oxidanylidene-2,5$l^{3},7-trioxa-1$l^{5},6$l^{4}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic acid
組成式:C4 H8 O10 V2
SMILES:OC(=O)C[CH]1[O+]2[V](O)(O)O[V]2(O)(O)OC1=O
InChi:InChI=1S/C4H5O5.4H2O.O.2V/c5-2(4(8)9)1-3(6)7
別名:dioxovanadium(V) complex of malic acid
定義日:2025-06-04
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:2-[(4~{S})-1,1,6,6-tetrakis(oxidanyl)-3-oxidanylidene-2,7-dioxa-5-oxonia-1$l^{5},6$l^{4}-divanadabicyclo[3.2.0]heptan-4-yl]ethanoic acid
A1JHO
A1JHO
表記:6S,6aS,7R,10S,10aR)-6-(3,5-bis(trifluoromethyl)phenyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-3-carboxylic acid
組成式:C23 H19 F6 N O2
SMILES:OC(=O)c1ccc2[CH]3[CH]4CC[CH](C4)[CH]3[CH](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C23H19F6NO2/c24-22(25,26)14-6-13(7-15(9-14)23(27,28)29)20-19-11-2-1-10(5-11)18(19)16-4-3-12(21(31)32)8-17(16)30-20/h3-4,6-11,18-20,30H,1-2,5H2,(H,31,32)/t10-,11+,18-,19-,20+/m0/s1
定義日:2025-06-18
最終更新日:2025-08-08
公開日:2025-08-13
A1JHR
A1JHR
表記:Gly-Ser-epsilon-Lys
組成式:C11 H22 N4 O5
SMILES:NCC(=O)N[CH](CO)C(=O)NCCCC[CH](N)C(O)=O
InChi:InChI=1S/C11H22N4O5/c12-5-9(17)15-8(6-16)10(18)14-4-2-1-3-7(13)11(19)20/h7-8,16H,1-6,12-13H2,(H,14,18)(H,15,17)(H,19,20)/t7-,8-/m0/s1
別名:(2S)-2-azanyl-6-[[(2S)-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]hexanoic acid
定義日:2025-06-19
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:(2~{S})-2-azanyl-6-[[(2~{S})-2-(2-azanylethanoylamino)-3-oxidanyl-propanoyl]amino]hexanoic acid
A1JLP
A1JLP
表記:1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone
組成式:C11 H13 N O S
SMILES:CC(=O)N1CCSc2ccccc2C1
InChi:InChI=1S/C11H13NOS/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3
定義日:2025-07-29
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone
7WW
7WW
表記:[5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone
組成式:C21 H20 Cl N3 O3
SMILES:COc1ccc(cc1)n2nc(cc2c3ccccc3Cl)C(=O)N4CC[CH](O)C4
InChi:InChI=1S/C21H20ClN3O3/c1-28-16-8-6-14(7-9-16)25-20(17-4-2-3-5-18(17)22)12-19(23-25)21(27)24-11-10-15(26)13-24/h2-9,12,15,26H,10-11,13H2,1H3/t15-/m1/s1
定義日:2023-07-13
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:[5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-[(3~{R})-3-oxidanylpyrrolidin-1-yl]methanone
8D5
8D5
表記:[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone
組成式:C21 H17 F3 N2 O4
SMILES:O[CH]1CCN(C1)C(=O)c2ccc(cc2)c3oc(nc3)c4cccc(OC(F)(F)F)c4
InChi:InChI=1S/C21H17F3N2O4/c22-21(23,24)30-17-3-1-2-15(10-17)19-25-11-18(29-19)13-4-6-14(7-5-13)20(28)26-9-8-16(27)12-26/h1-7,10-11,16,27H,8-9,12H2/t16-/m1/s1
定義日:2023-07-10
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[4-[2-[3-(trifluoromethyloxy)phenyl]-1,3-oxazol-5-yl]phenyl]methanone
8KE
8KE
表記:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3S)-3-oxidanylpyrrolidin-1-yl]methanone
組成式:C19 H20 N6 O3
SMILES:COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[CH](O)C4)cc1
InChi:InChI=1S/C19H20N6O3/c1-28-16-4-2-14(3-5-16)23-17-8-18(21-12-20-17)25-10-13(9-22-25)19(27)24-7-6-15(26)11-24/h2-5,8-10,12,15,26H,6-7,11H2,1H3,(H,20,21,23)/t15-/m0/s1
定義日:2023-07-14
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3~{S})-3-oxidanylpyrrolidin-1-yl]methanone
I3F
I3F
表記:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone
組成式:C19 H20 N6 O3
SMILES:COc1ccc(Nc2cc(ncn2)n3cc(cn3)C(=O)N4CC[CH](O)C4)cc1
InChi:InChI=1S/C19H20N6O3/c1-28-16-4-2-14(3-5-16)23-17-8-18(21-12-20-17)25-10-13(9-22-25)19(27)24-7-6-15(26)11-24/h2-5,8-10,12,15,26H,6-7,11H2,1H3,(H,20,21,23)/t15-/m1/s1
定義日:2023-07-26
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3~{R})-3-oxidanylpyrrolidin-1-yl]methanone
A1A2E
A1A2E
表記:4-[(morpholin-4-yl)methyl]-2-{4-[(2R)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile
組成式:C25 H24 N4 O2
SMILES:O=C1CCC(N1)c1ccc(cc1)c1cc(CN2CCOCC2)c2ccc(C#N)cc2n1
InChi:InChI=1S/C25H24N4O2/c26-15-17-1-6-21-20(16-29-9-11-31-12-10-29)14-23(27-24(21)13-17)19-4-2-18(3-5-19)22-7-8-25(30)28-22/h1-6,13-14,22H,7-12,16H2,(H,28,30)/t22-/m1/s1
定義日:2024-08-16
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:4-[(morpholin-4-yl)methyl]-2-{4-[(2R)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile
A1B77
A1B77
表記:7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
組成式:C21 H22 F N5 O
SMILES:CN(C)Cc1cc2c(cc1F)c1C=NN(Cc3cccc(C)n3)C(=O)c1n2C
InChi:InChI=1S/C21H22FN5O/c1-13-6-5-7-15(24-13)12-27-21(28)20-17(10-23-27)16-9-18(22)14(11-25(2)3)8-19(16)26(20)4/h5-10H,11-12H2,1-4H3
定義日:2025-04-08
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
A1BI1
A1BI1
表記:{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone
組成式:C26 H26 N6 O2
SMILES:O=C(C1CC1)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:InChI=1S/C26H26N6O2/c27-24-22-23(17-10-12-21(13-11-17)34-20-6-2-1-3-7-20)30-32(25(22)29-16-28-24)19-5-4-14-31(15-19)26(33)18-8-9-18/h1-3,6-7,10-13,16,18-19H,4-5,8-9,14-15H2,(H2,27,28,29)/t19-/m1/s1
定義日:2024-12-02
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}(cyclopropyl)methanone
A1BIR
A1BIR
表記:(3aS,12bR)-asenapine
組成式:C17 H16 Cl N O
SMILES:Clc1cc2C3CN(C)CC3c3ccccc3Oc2cc1
InChi:InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1
別名:(3aS,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole
定義日:2024-12-01
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:(3aS,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole
A1BIZ
A1BIZ
表記:4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide
組成式:C27 H25 F3 N8 O3
SMILES:FC(F)(F)Oc1cc(ncc1)NC(=O)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1
InChi:InChI=1S/C27H25F3N8O3/c28-27(29,30)41-19-9-10-32-20(12-19)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)18-2-1-11-37(13-18)26(40)17-7-8-17/h3-6,9-10,12,14,17-18H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t18-/m1/s1
定義日:2024-12-02
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(trifluoromethoxy)pyridin-2-yl]benzamide
A1BJE
A1BJE
表記:3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C17 H13 N5 O
SMILES:Nc1ncnc2[NH]nc(c12)c1ccc(Oc2ccccc2)cc1
InChi:InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
定義日:2024-12-06
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
A1BKS
A1BKS
表記:VU6007678
組成式:C25 H29 F N4 O3 S
SMILES:Fc1cccc2c1CCC2N(CCC)C(=O)C1CCN(CC1)S(=O)(=O)c1cc2cn[NH]c2cc1
InChi:InChI=1S/C25H29FN4O3S/c1-2-12-30(24-9-7-20-21(24)4-3-5-22(20)26)25(31)17-10-13-29(14-11-17)34(32,33)19-6-8-23-18(15-19)16-27-28-23/h3-6,8,15-17,24H,2,7,9-14H2,1H3,(H,27,28)/t24-/m1/s1
定義日:2024-12-09
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1-(1H-indazole-5-sulfonyl)-N-propylpiperidine-4-carboxamide
A1BMQ
A1BMQ
表記:1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
組成式:C9 H8 F N3 O
SMILES:NCc1nc(on1)c1ccccc1F
InChi:InChI=1S/C9H8FN3O/c10-7-4-2-1-3-6(7)9-12-8(5-11)13-14-9/h1-4H,5,11H2
定義日:2024-12-23
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:1-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
A1BMR
A1BMR
表記:(2S,3R)-1-benzyl-2-methylpiperidin-3-ol
組成式:C13 H19 N O
SMILES:CC1C(O)CCCN1Cc1ccccc1
InChi:InChI=1S/C13H19NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11,13,15H,5,8-10H2,1H3
定義日:2024-12-23
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:(2S,3R)-1-benzyl-2-methylpiperidin-3-ol
A1BMS
A1BMS
表記:2-methoxy-N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
組成式:C8 H15 N O4 S
SMILES:O=S1(=O)CCC(C)(NC(=O)COC)C1
InChi:InChI=1S/C8H15NO4S/c1-8(9-7(10)5-13-2)3-4-14(11,12)6-8/h3-6H2,1-2H3,(H,9,10)/t8-/m0/s1
定義日:2024-12-23
最終更新日:2025-08-08
公開日:2025-08-13
識別子（ID）:2-methoxy-N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide

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件を2025-10-22に公開中

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