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I0M
I0M
表記:2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
組成式:C27 H32 Cl2 N6 O4
SMILES:C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
InChi:InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-13
識別子（ID）:2-[(3~{S})-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
I0Q
I0Q
表記:(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
組成式:C33 H42 Cl2 N7 O4
SMILES:C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O
InChi:InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子（ID）:(2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
I0T
I0T
表記:N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
組成式:C32 H42 Cl2 N6 O3
SMILES:COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
InChi:InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子（ID）:~{N}-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
I0W
I0W
表記:3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
組成式:C32 H39 Cl2 N6 O4
SMILES:CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
InChi:InChI=1S/C32H38Cl2N6O4/c1-22(41)35-19-23-4-7-39(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)37-31(15-24)44-28-2-3-30(36-20-28)40-12-10-38(11-13-40)9-6-32(42)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H,35,41)(H,42,43)/p+1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子（ID）:3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
I1G
I1G
表記:3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
組成式:C31 H38 Cl2 N7 O4
SMILES:CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
InChi:InChI=1S/C31H37Cl2N7O4/c1-21(41)34-17-22-2-5-39(6-3-22)20-23-12-28(24-14-25(32)16-26(33)15-24)37-29(13-23)44-27-18-35-31(36-19-27)40-10-8-38(9-11-40)7-4-30(42)43/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,34,41)(H,42,43)/p+1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子（ID）:3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
I1X
I1X
表記:4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
組成式:C19 H23 N4 O4
SMILES:Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO
InChi:InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-27
識別子（ID）:~{N}-[5-[2-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]-4-methyl-3-nitro-benzamide
I2Q
I2Q
表記:3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
組成式:C24 H18 F3 N O2
SMILES:CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
別名:3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-08-10
識別子（ID）:3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
I2T
I2T
表記:(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
組成式:C14 H22 N3 O11 P
SMILES:CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O
InChi:InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8+,9+,10+,11-/m0/s1
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-06-15
識別子（ID）:(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
I2W
I2W
表記:2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
組成式:C14 H16 Cl N5 O S
SMILES:Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
InChi:InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1~{H}-1,2,4-triazol-3-ylsulfanyl)ethanone
I2Z
I2Z
表記:6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione
組成式:C12 H16 N4 O2
SMILES:CN[CH]1[CH](N)N(Cc2ccccc2)C(=O)NC1=O
InChi:InChI=1S/C12H16N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,9-10,14H,7,13H2,1H3,(H,15,17,18)/t9-,10+/m1/s1
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:(5~{R})-6-azanyl-5-(methylamino)-1-(phenylmethyl)-1,3-diazinane-2,4-dione
I3V
I3V
表記:5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione
組成式:C5 H7 N3 O2
SMILES:CC1=C(N)C(=O)NC(=O)N1
InChi:InChI=1S/C5H7N3O2/c1-2-3(6)4(9)8-5(10)7-2/h6H2,1H3,(H2,7,8,9,10)
定義日:2022-02-10
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione
I4H
I4H
表記:~{N}-ethyl-4-methyl-3-nitro-benzamide
組成式:C10 H12 N2 O3
SMILES:CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
InChi:InChI=1S/C10H12N2O3/c1-3-11-10(13)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
定義日:2022-02-10
最終更新日:2022-08-22
公開日:2022-04-27
識別子（ID）:~{N}-ethyl-4-methyl-3-nitro-benzamide
I4L
I4L
表記:(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
組成式:C24 H22 N2 O12 S
SMILES:OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
InChi:InChI=1S/C24H22N2O12S/c27-16(10-24(36,23(34)35)11-17(28)29)25-5-7-26(8-6-25)39(37,38)15-9-14-18(22(33)21(15)32)20(31)13-4-2-1-3-12(13)19(14)30/h1-4,9,32-33,36H,5-8,10-11H2,(H,28,29)(H,34,35)/t24-/m0/s1
定義日:2022-02-10
最終更新日:2022-08-22
公開日:2022-04-06
識別子（ID）:(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
I4S
I4S
表記:3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
組成式:C5 H7 N3 O
SMILES:CC1=NC(=O)C(=NN1)C
InChi:InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
定義日:2022-02-11
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
I5B
I5B
表記:(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
組成式:C19 H21 N5 O2
SMILES:COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3)cc1c4ccncc4
InChi:InChI=1S/C19H21N5O2/c1-23-7-9-24(10-8-23)19(25)18-15-12-17(26-2)14(11-16(15)21-22-18)13-3-5-20-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)
定義日:2022-02-11
最終更新日:2022-08-22
公開日:2022-03-23
識別子（ID）:(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
I5N
I5N
表記:5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
組成式:C22 H26 F N5
SMILES:Cc1cc(cc(C)n1)c2cc3[nH]nc(N[CH]4CCNC[CH]4F)c3cc2C5CC5
InChi:InChI=1S/C22H26FN5/c1-12-7-15(8-13(2)25-12)17-10-21-18(9-16(17)14-3-4-14)22(28-27-21)26-20-5-6-24-11-19(20)23/h7-10,14,19-20,24H,3-6,11H2,1-2H3,(H2,26,27,28)/t19-,20-/m1/s1
定義日:2022-02-11
最終更新日:2022-08-22
公開日:2022-03-23
識別子（ID）:5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
I5Z
I5Z
表記:6-cyclopropyl-1H-pyrimidine-2,4-dione
組成式:C7 H8 N2 O2
SMILES:O=C1NC(=O)C=C(N1)C2CC2
InChi:InChI=1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
定義日:2022-02-12
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:6-cyclopropyl-1~{H}-pyrimidine-2,4-dione
I62
I62
表記:~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
組成式:C15 H22 N3 O3
SMILES:CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
InChi:InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+
定義日:2022-02-12
最終更新日:2022-08-22
公開日:2022-04-27
識別子（ID）:[5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium
I6A
I6A
表記:5-methoxy-6-pyridin-4-yl-1~{H}-indole
組成式:C14 H12 N2 O
SMILES:COc1cc2cc[nH]c2cc1c3ccncc3
InChi:InChI=1S/C14H12N2O/c1-17-14-8-11-4-7-16-13(11)9-12(14)10-2-5-15-6-3-10/h2-9,16H,1H3
定義日:2022-02-12
最終更新日:2022-08-22
公開日:2022-03-23
識別子（ID）:5-methoxy-6-pyridin-4-yl-1~{H}-indole
I6R
I6R
表記:6-ethyl-1H-pyrimidine-2,4-dione
組成式:C6 H8 N2 O2
SMILES:CCC1=CC(=O)NC(=O)N1
InChi:InChI=1S/C6H8N2O2/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
定義日:2022-02-15
最終更新日:2022-08-22
公開日:2022-02-23
識別子（ID）:6-ethyl-1~{H}-pyrimidine-2,4-dione
E7O
E7O
表記:2-(naphthalen-1-ylcarbamoyl)benzoic acid
組成式:C18 H13 N O3
SMILES:OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23
InChi:InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
定義日:2022-01-04
最終更新日:2022-08-22
公開日:2022-07-06
識別子（ID）:2-(naphthalen-1-ylcarbamoyl)benzoic acid
E8Q
E8Q
表記:2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
組成式:C37 H74 N O7 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-44-46(41,42)32-31-38)45-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1
定義日:2022-01-04
最終更新日:2022-08-22
公開日:2022-02-02
識別子（ID）:2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid
EBL
EBL
表記:(2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
組成式:C26 H29 Cl F2 N6 O3
SMILES:C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F)CO5)c4c3)n2
InChi:InChI=1S/C26H29ClF2N6O3/c1-13-7-16(36)11-35(10-13)25-30-9-18(27)23(33-25)31-15-5-6-19-17(8-15)20-21(24(37)34(19)2)38-12-26(28,29)22(32-20)14-3-4-14/h5-6,8-9,13-14,16,22,32,36H,3-4,7,10-12H2,1-2H3,(H,30,31,33)/t13-,16+,22-/m0/s1
定義日:2022-01-05
最終更新日:2022-08-22
公開日:2022-06-15
識別子（ID）:(2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
EI7
EI7
表記:4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
組成式:C6 H8 N2 O2
SMILES:O=C1NOC2=C1CCNC2
InChi:InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
別名:gaboxadol
定義日:2022-01-05
最終更新日:2022-08-22
公開日:2022-04-13
識別子（ID）:4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
EIE
EIE
表記:ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
組成式:C15 H14 N6 O3
SMILES:CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
InChi:InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
定義日:2022-01-05
最終更新日:2022-08-22
公開日:2022-04-13
識別子（ID）:ethyl 8-azido-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

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件を2025-10-22に公開中

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