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7QE
7QE
表記:(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
組成式:C3 H2 F3 N O3
SMILES:FC(F)(F)C(=NO)/C(O)=O
InChi:InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1-
定義日:2021-08-17
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
8IU
8IU
表記:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
組成式:C18 H21 N5
SMILES:CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
InChi:InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
定義日:2021-09-20
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
8IX
8IX
表記:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
組成式:C22 H29 N O3
SMILES:O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
InChi:InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1
定義日:2021-09-20
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
6IH
6IH
表記:4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine
組成式:C23 H30 N7 O9 S
SMILES:COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
InChi:InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1
定義日:2021-07-28
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(4,5-dimethoxy-2-nitro-phenyl)methyl]sulfanium
6IO
6IO
表記:~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
組成式:C16 H16 F6 N6
SMILES:FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1
InChi:InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+
定義日:2021-08-02
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
6IT
6IT
表記:~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
組成式:C16 H16 Cl F3 N8
SMILES:FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
InChi:InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+
定義日:2021-08-02
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
RWB
RWB
表記:dodecaethylene glycol monomethyl ether
組成式:C25 H52 O13
SMILES:COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C25H52O13/c1-27-4-5-29-8-9-31-12-13-33-16-17-35-20-21-37-24-25-38-23-22-36-19-18-34-15-14-32-11-10-30-7-6-28-3-2-26/h26H,2-25H2,1H3
別名:PEG-MME fragment n=12
定義日:2020-10-27
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
5UI
5UI
表記:1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
組成式:C19 H16 F3 N3 O3
SMILES:CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
InChi:InChI=1S/C19H16F3N3O3/c1-11(2)28-13-6-3-5-12(9-13)15-7-4-8-16(24-15)25-17(19(20,21)22)14(10-23-25)18(26)27/h3-11H,1-2H3,(H,26,27)
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
5UZ
5UZ
表記:5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
組成式:C28 H30 F N3 O3
SMILES:CCC[CH]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
InChi:InChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
5VX
5VX
表記:1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
組成式:C19 H15 F3 N4 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
InChi:InChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
5X9
5X9
表記:1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
組成式:C25 H24 N6 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5cn(C)nn5
InChi:InChI=1S/C25H24N6O3/c1-29(2)24(32)17-8-4-6-15(10-17)16-7-5-9-18(11-16)31-23(21(13-26-31)25(33)34)20-12-19(20)22-14-30(3)28-27-22/h4-11,13-14,19-20H,12H2,1-3H3,(H,33,34)/t19-,20-/m1/s1
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
07Y
07Y
表記:(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
組成式:C11 H13 N O7
SMILES:OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH]1O
InChi:InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11-/m0/s1
定義日:2021-06-07
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
08U
08U
表記:2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
組成式:C7 H12 Br N O5
SMILES:OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7-/m0/s1
定義日:2021-06-07
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2-bromanyl-~{N}-[(2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
09X
09X
表記:2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
組成式:C7 H12 Br N O5
SMILES:OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1
定義日:2021-06-07
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2-bromanyl-~{N}-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
5QZ
5QZ
表記:5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
組成式:C22 H21 N3 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C22H21N3O3/c1-24(2)21(26)17-7-3-5-15(11-17)16-6-4-8-18(12-16)25-20(14-9-10-14)19(13-23-25)22(27)28/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
5RB
5RB
表記:5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid
組成式:C31 H34 N6 O3
SMILES:CCC[CH]1CCCCN1C(=O)c2cccc(c2)c3cccc(c3)n4ncc(C(O)=O)c4[CH]5C[CH]5c6cn(C)nn6
InChi:InChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)/t23-,25-,26-/m1/s1
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid
5RQ
5RQ
表記:1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
組成式:C28 H37 N3 O3
SMILES:CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
InChi:InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1
定義日:2021-07-14
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
4IQ
4IQ
表記:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
組成式:C19 H25 N3 O4 S2
SMILES:Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
InChi:InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)
定義日:2021-07-02
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
H7C
H7C
表記:2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine
組成式:C20 H22 N2 O2 S
SMILES:COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1
InChi:InChI=1S/C20H22N2O2S/c1-23-13-3-5-18-16(11-13)20(25-15-7-9-21-10-8-15)17-12-14(24-2)4-6-19(17)22-18/h3-6,11-12,15,21H,7-10H2,1-2H3
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine
H7F
H7F
表記:[2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol
組成式:C22 H26 N2 O3 S
SMILES:COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CCNCC4)c2c1
InChi:InChI=1S/C22H26N2O3S/c1-26-16-3-4-20-18(10-16)22(28-13-14-5-7-23-8-6-14)19-11-17(27-2)9-15(12-25)21(19)24-20/h3-4,9-11,14,23,25H,5-8,12-13H2,1-2H3
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:[2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol
H7L
H7L
表記:[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
組成式:C20 H22 N2 O3 S
SMILES:COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1
InChi:InChI=1S/C20H22N2O3S/c1-24-14-3-4-18-16(6-14)20(26-11-12-8-21-9-12)17-7-15(25-2)5-13(10-23)19(17)22-18/h3-7,12,21,23H,8-11H2,1-2H3
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
H7O
H7O
表記:2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
組成式:C27 H28 N2 O2 S
SMILES:COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC5)c2c1
InChi:InChI=1S/C27H28N2O2S/c1-30-21-7-9-25-23(15-21)27(32-18-20-11-13-28-14-12-20)24-16-22(8-10-26(24)29-25)31-17-19-5-3-2-4-6-19/h2-10,15-16,20,28H,11-14,17-18H2,1H3
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
H7R
H7R
表記:7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
組成式:C18 H21 N3 O S3
SMILES:COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1
InChi:InChI=1S/C18H21N3OS3/c1-22-12-3-4-14-13(9-12)16(24-10-11-5-7-19-8-6-11)15-17(20-14)25-18(21-15)23-2/h3-4,9,11,19H,5-8,10H2,1-2H3
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
H7U
H7U
表記:2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
組成式:C23 H28 N2 O2 S
SMILES:COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1
InChi:InChI=1S/C23H28N2O2S/c1-15(2)27-18-5-7-22-20(13-18)23(28-14-16-8-10-24-11-9-16)19-12-17(26-3)4-6-21(19)25-22/h4-7,12-13,15-16,24H,8-11,14H2,1-3H3
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
H7X
H7X
表記:2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
組成式:C22 H24 N2 O4 S
SMILES:COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(O)=O
InChi:InChI=1S/C22H24N2O4S/c1-27-14-3-4-19-16(9-14)21(29-12-13-5-7-23-8-6-13)17-10-15(28-2)11-18(22(25)26)20(17)24-19/h3-4,9-11,13,23H,5-8,12H2,1-2H3,(H,25,26)
定義日:2020-11-24
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid

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件を2024-10-09に公開中

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