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J4P
J4P
表記:(2R)-2-[(cyclopentylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
組成式:C21 H21 F3 N2 O3
SMILES:N(C(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(CC3CCCC3)=O
InChi:InChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)19(16)24)13-5-7-14(8-6-13)20(21(28)26-29)25-18(27)9-12-3-1-2-4-12/h5-8,10-12,20,29H,1-4,9H2,(H,25,27)(H,26,28)/t20-/m1/s1
定義日:2018-08-13
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:(2R)-2-[(cyclopentylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
J4S
J4S
表記:(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
組成式:C19 H17 F3 N2 O3
SMILES:N(C(C(=O)NO)c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(CC3CC3)=O
InChi:InChI=1S/C19H17F3N2O3/c20-14-8-13(9-15(21)17(14)22)11-3-5-12(6-4-11)18(19(26)24-27)23-16(25)7-10-1-2-10/h3-6,8-10,18,27H,1-2,7H2,(H,23,25)(H,24,26)/t18-/m1/s1
定義日:2018-08-13
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
J4V
J4V
表記:(1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
組成式:C25 H25 F3 N2 O3
SMILES:C1C3CC2CC(CC1C2)C3C(NC(c4ccc(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O
InChi:InChI=1S/C25H25F3N2O3/c26-19-10-16(11-20(27)22(19)28)14-1-3-15(4-2-14)23(25(32)30-33)29-24(31)21-17-6-12-5-13(8-17)9-18(21)7-12/h1-4,10-13,17-18,21,23,33H,5-9H2,(H,29,31)(H,30,32)/t12-,13+,17-,18+,21-,23-/m1/s1
定義日:2018-08-13
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:(1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
J6A
J6A
表記:(2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
組成式:C22 H23 F3 N2 O3
SMILES:C1CCCCC1CC(=O)NC(c2ccc(cc2)c3cc(F)c(F)c(F)c3)C(=O)NO
InChi:InChI=1S/C22H23F3N2O3/c23-17-11-16(12-18(24)20(17)25)14-6-8-15(9-7-14)21(22(29)27-30)26-19(28)10-13-4-2-1-3-5-13/h6-9,11-13,21,30H,1-5,10H2,(H,26,28)(H,27,29)/t21-/m1/s1
定義日:2018-08-14
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:(2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
J9E
J9E
表記:4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
組成式:C20 H24 F2 N2 O
SMILES:C(=O)(NC2CCC1(CCCCC1)CC2)c4cc3c(cc(cc3n4)F)F
InChi:InChI=1S/C20H24F2N2O/c21-13-10-16(22)15-12-18(24-17(15)11-13)19(25)23-14-4-8-20(9-5-14)6-2-1-3-7-20/h10-12,14,24H,1-9H2,(H,23,25)
定義日:2018-12-05
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
L6T
L6T
表記:alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
組成式:C24 H46 O11
SMILES:C1(OC(C(C(C1O)O)O)COCCCCCCCCCCCC)OC2C(C(C(C(CO)O2)O)O)O
InChi:InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-14-16-18(27)20(29)22(31)24(34-16)35-23-21(30)19(28)17(26)15(13-25)33-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
定義日:2018-07-23
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
960
960
表記:1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
組成式:C16 H11 Cl N8 O2 S
SMILES:c1(cnn(c1)C)c2cnc3c(c2)n(nc3)S(c5n4nc(Cl)ccc4nc5)(=O)=O
InChi:InChI=1S/C16H11ClN8O2S/c1-23-9-11(6-20-23)10-4-13-12(18-5-10)7-21-25(13)28(26,27)16-8-19-15-3-2-14(17)22-24(15)16/h2-9H,1H3
定義日:2018-01-04
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
K5V
K5V
表記:3-aminophenol
組成式:C6 H7 N O
SMILES:c1(cc(N)ccc1)O
InChi:InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
定義日:2018-10-31
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:3-aminophenol
90C
90C
表記:4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
組成式:C30 H36 N2 O2
SMILES:CC(C)N1CCN(CC1)c2ccc(cc2)C(c3ccc(O)cc3)=C(CCCO)c4ccccc4
InChi:InChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+
定義日:2017-11-16
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
E4K
E4K
表記:7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
組成式:C29 H29 N O3
SMILES:Cc1ccccc1c2cccc3c(CCCOc4cccc5CCCCc45)c([nH]c23)C(O)=O
InChi:InChI=1S/C29H29NO3/c1-19-9-2-4-12-21(19)23-14-7-15-24-25(28(29(31)32)30-27(23)24)16-8-18-33-26-17-6-11-20-10-3-5-13-22(20)26/h2,4,6-7,9,11-12,14-15,17,30H,3,5,8,10,13,16,18H2,1H3,(H,31,32)
定義日:2018-02-19
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
E4Q
E4Q
表記:7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
組成式:C34 H35 N5 O3 S
SMILES:Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C
InChi:InChI=1S/C34H35N5O3S/c1-21-18-24(36-38(21)3)19-43-20-29-31(22(2)39(4)37-29)28-14-8-13-26-27(33(34(40)41)35-32(26)28)15-9-17-42-30-16-7-11-23-10-5-6-12-25(23)30/h5-8,10-14,16,18,35H,9,15,17,19-20H2,1-4H3,(H,40,41)
定義日:2018-02-19
最終更新日:2018-12-21
公開日:2018-12-26
識別子（ID）:7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
E4W
E4W
表記:AZD5991
組成式:C35 H34 Cl N5 O3 S2
SMILES:Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3
InChi:InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
定義日:2018-02-19
最終更新日:2018-12-21
公開日:2018-12-26
FKE
FKE
表記:4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
組成式:C18 H20 N2 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(CC2)c3ccccc3
InChi:InChI=1S/C18H20N2O3S/c19-24(22,23)17-8-6-16(7-9-17)18(21)20-12-10-15(11-13-20)14-4-2-1-3-5-14/h1-9,15H,10-13H2,(H2,19,22,23)
定義日:2018-07-17
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-(4-phenylpiperidin-1-yl)carbonylbenzenesulfonamide
FKK
FKK
表記:4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
組成式:C18 H20 F N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccc(F)cc3
InChi:InChI=1S/C18H20FN3O3S/c19-16-5-1-14(2-6-16)13-21-9-11-22(12-10-21)18(23)15-3-7-17(8-4-15)26(20,24)25/h1-8H,9-13H2,(H2,20,24,25)
定義日:2018-07-17
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
FKQ
FKQ
表記:4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
組成式:C18 H20 N2 O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCC(O)(CC2)c3ccccc3
InChi:InChI=1S/C18H20N2O4S/c19-25(23,24)16-8-6-14(7-9-16)17(21)20-12-10-18(22,11-13-20)15-4-2-1-3-5-15/h1-9,22H,10-13H2,(H2,19,23,24)
定義日:2018-07-18
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-(4-oxidanyl-4-phenyl-piperidin-1-yl)carbonylbenzenesulfonamide
FWH
FWH
表記:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
組成式:C25 H20 N2
SMILES:Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)nc5ccccc45
InChi:InChI=1S/C25H20N2/c1-16-14-21(19-8-4-6-10-23(19)26-16)17(2)18-12-13-25-22(15-18)20-9-5-7-11-24(20)27(25)3/h4-15H,2H2,1,3H3
定義日:2018-08-03
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
G5J
G5J
表記:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
組成式:C11 H18 N5 O14 P3
SMILES:C3(=NC(c2c(n(C1OC(C(O)C1O)COP(O)(=O)OP(O)(=O)OP(=O)(O)OC)cn2)N3)=O)N
InChi:InChI=1S/C11H18N5O14P3/c1-26-31(20,21)29-33(24,25)30-32(22,23)27-2-4-6(17)7(18)10(28-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
定義日:2018-05-07
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5'-O-[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(methoxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]guanosine
27I
27I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
組成式:C16 H23 N9 O
SMILES:Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)
定義日:2018-02-15
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
28I
28I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
組成式:C16 H21 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
定義日:2018-02-15
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
GOJ
GOJ
表記:ethyl 1~{H}-pyrazole-4-carboxylate
組成式:C6 H8 N2 O2
SMILES:CCOC(=O)c1c[nH]nc1
InChi:InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:ethyl 1~{H}-pyrazole-4-carboxylate
GOY
GOY
表記:di(piperidin-1-yl)methanone
組成式:C11 H20 N2 O
SMILES:O=C(N1CCCCC1)N2CCCCC2
InChi:InChI=1S/C11H20N2O/c14-11(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:di(piperidin-1-yl)methanone
GQ7
GQ7
表記:[5-(4-aminophenyl)furan-2-yl]methanol
組成式:C11 H11 N O2
SMILES:Nc1ccc(cc1)c2oc(CO)cc2
InChi:InChI=1S/C11H11NO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6,13H,7,12H2
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:[5-(4-aminophenyl)furan-2-yl]methanol
GQA
GQA
表記:1-methyl-3-oxidanyl-pyridine-2-thione
組成式:C6 H7 N O S
SMILES:CN1C=CC=C(O)C1=S
InChi:InChI=1S/C6H7NOS/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:1-methyl-3-oxidanyl-pyridine-2-thione
GQJ
GQJ
表記:methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
組成式:C11 H13 N O5
SMILES:COC(=O)[CH]1C[CH](O)CN1C(=O)c2occc2
InChi:InChI=1S/C11H13NO5/c1-16-11(15)8-5-7(13)6-12(8)10(14)9-3-2-4-17-9/h2-4,7-8,13H,5-6H2,1H3/t7-,8+/m1/s1
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:methyl (2~{S},4~{R})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate
GQM
GQM
表記:5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol
組成式:C10 H10 N2 O2
SMILES:COc1ccc(c(O)c1)c2cc[nH]n2
InChi:InChI=1S/C10H10N2O2/c1-14-7-2-3-8(10(13)6-7)9-4-5-11-12-9/h2-6,13H,1H3,(H,11,12)
定義日:2018-05-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol

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