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9PS
9PS
表記:4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
組成式:C18 H14 O2
SMILES:Oc1ccc(C=Cc2ccc3ccccc3c2)cc1O
InChi:InChI=1S/C18H14O2/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13/h1-12,19-20H/b6-5+
定義日:2021-11-19
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol
9QI
9QI
表記:5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
組成式:C21 H13 F7 N4 O3
SMILES:FC(F)C(F)(F)C=1N=CN(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
InChi:InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33)
定義日:2021-10-25
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
9RJ
9RJ
表記:4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
組成式:C18 H14 O2
SMILES:Oc1ccc(C=Cc2cccc3ccccc23)cc1O
InChi:InChI=1S/C18H14O2/c19-17-11-9-13(12-18(17)20)8-10-15-6-3-5-14-4-1-2-7-16(14)15/h1-12,19-20H/b10-8+
定義日:2021-11-19
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
IQ4
IQ4
表記:~{N}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide
組成式:C29 H38 N6 O2 S6
SMILES:Oc1ccc(cc1)C(=S)NCCC(=S)NCCC(=S)NCCCNC(=S)CCNC(=S)CCNC(=S)c2ccc(O)cc2
InChi:InChI=1S/C29H38N6O2S6/c36-22-6-2-20(3-7-22)28(42)34-18-12-26(40)32-16-10-24(38)30-14-1-15-31-25(39)11-17-33-27(41)13-19-35-29(43)21-4-8-23(37)9-5-21/h2-9,36-37H,1,10-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,43)
別名:Closthioamide
定義日:2022-04-06
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:~{N}-[3-[[3-[3-[3-[3-[(4-hydroxyphenyl)carbothioylamino]propanethioylamino]propanethioylamino]propylamino]-3-sulfanylidene-propyl]amino]-3-sulfanylidene-propyl]-4-oxidanyl-benzenecarbothioamide
XMV
XMV
表記:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
組成式:C27 H28 F3 N5 O2
SMILES:C1N(C(CCCC)CN(C1=O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc4)C#N
InChi:InChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1
定義日:2020-12-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
XO1
XO1
表記:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
組成式:C27 H27 F4 N5 O2
SMILES:c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(C#N)c(c3)F)cc(c4)OC(F)(F)F
InChi:InChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
定義日:2020-12-22
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
VO5
VO5
表記:N-ethyl-2-methoxybenzene-1-sulfonamide
組成式:C9 H13 N O3 S
SMILES:O=S(=O)(NCC)c1ccccc1OC
InChi:InChI=1S/C9H13NO3S/c1-3-10-14(11,12)9-7-5-4-6-8(9)13-2/h4-7,10H,3H2,1-2H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N-ethyl-2-methoxybenzene-1-sulfonamide
UTE
UTE
表記:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C20 H14 F3 N3 O3
SMILES:Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
InChi:InChI=1S/C20H14F3N3O3/c1-11-5-3-4-6-15(11)29-16-8-14(12(2)7-13(16)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)
別名:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
定義日:2021-03-17
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
UTK
UTK
表記:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C19 H11 F4 N3 O3
SMILES:Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(F)cc2C#N
InChi:InChI=1S/C19H11F4N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
別名:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
定義日:2021-03-17
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
UTN
UTN
表記:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C20 H14 F3 N3 O4
SMILES:COc1cc(C#N)c(Oc2ccccc2C)cc1N3C(=O)NC(=CC3=O)C(F)(F)F
InChi:InChI=1S/C20H14F3N3O4/c1-11-5-3-4-6-14(11)30-15-8-13(16(29-2)7-12(15)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)
別名:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
定義日:2021-03-17
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile
UU2
UU2
表記:4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C25 H16 F3 N3 O3
SMILES:Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)c4ccccc4)c(F)cc2C#N
InChi:InChI=1S/C25H16F3N3O3/c1-15-7-5-6-10-20(15)34-21-12-19(18(26)11-16(21)14-29)31-23(32)13-22(30-24(31)33)25(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,30,33)
別名:4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
定義日:2021-03-19
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
UU8
UU8
表記:4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C24 H16 F N3 O5 S
SMILES:Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)[S](=O)(=O)c4ccccc4)c(F)cc2C#N
InChi:InChI=1S/C24H16FN3O5S/c1-15-7-5-6-10-20(15)33-21-12-19(18(25)11-16(21)14-26)28-23(29)13-22(27-24(28)30)34(31,32)17-8-3-2-4-9-17/h2-13H,1H3,(H,27,30)
別名:4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
定義日:2021-03-19
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
U2U
U2U
表記:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
組成式:C23 H21 N3 O4 S
SMILES:COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1
InChi:InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
定義日:2022-08-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
WOR
WOR
表記:N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide
組成式:C11 H18 N2 O3 S
SMILES:Oc1ccc(C)cc1NS(=O)(=O)N(C)C(C)C
InChi:InChI=1S/C11H18N2O3S/c1-8(2)13(4)17(15,16)12-10-7-9(3)5-6-11(10)14/h5-8,12,14H,1-4H3
定義日:2022-10-06
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N'-(2-hydroxy-5-methylphenyl)-N-methyl-N-(propan-2-yl)sulfuric diamide
W9E
W9E
表記:N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
組成式:C8 H7 F3 N2 O
SMILES:FC(F)(F)c1ccc(cc1)C(=N)NO
InChi:InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
VTH
VTH
表記:4-methoxy-2-nitrobenzonitrile
組成式:C8 H6 N2 O3
SMILES:COc1ccc(C#N)c(c1)N(=O)=O
InChi:InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-methoxy-2-nitrobenzonitrile
VUI
VUI
表記:4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
組成式:C9 H10 Br N O4
SMILES:Brc1cc(c(OCCOC)cc1)N(=O)=O
InChi:InChI=1S/C9H10BrNO4/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-bromo-1-(2-methoxyethoxy)-2-nitrobenzene
VZ3
VZ3
表記:3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide
組成式:C8 H10 Br N O3 S
SMILES:COc1ccc(cc1Br)S(=O)(=O)NC
InChi:InChI=1S/C8H10BrNO3S/c1-10-14(11,12)6-3-4-8(13-2)7(9)5-6/h3-5,10H,1-2H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:3-bromo-4-methoxy-N-methylbenzene-1-sulfonamide
W1I
W1I
表記:N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide
組成式:C8 H11 Br N2 O2 S
SMILES:Brc1ccccc1NS(=O)(=O)N(C)C
InChi:InChI=1S/C8H11BrN2O2S/c1-11(2)14(12,13)10-8-6-4-3-5-7(8)9/h3-6,10H,1-2H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N'-(2-bromophenyl)-N,N-dimethylsulfuric diamide
VNC
VNC
表記:methyl N-(benzenesulfonyl)-N-methylglycinate
組成式:C10 H13 N O4 S
SMILES:O=S(=O)(N(C)CC(=O)OC)c1ccccc1
InChi:InChI=1S/C10H13NO4S/c1-11(8-10(12)15-2)16(13,14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:methyl N-(benzenesulfonyl)-N-methylglycinate
W3H
W3H
表記:(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid
組成式:C10 H11 Cl O4 S
SMILES:O=S(=O)(c1ccc(Cl)cc1)C(C)CC(=O)O
InChi:InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:(3R)-3-(4-chlorobenzene-1-sulfonyl)butanoic acid
O2L
O2L
表記:N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
組成式:C17 H16 F4 N2 O4 S
SMILES:Fc1c(F)c(F)c(F)cc1S(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)C(C)C
InChi:InChI=1S/C17H16F4N2O4S/c1-9(2)23(8-10-3-5-11(6-4-10)17(24)22-25)28(26,27)13-7-12(18)14(19)16(21)15(13)20/h3-7,9,25H,8H2,1-2H3,(H,22,24)
定義日:2022-04-17
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide
KF9
KF9
表記:3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
組成式:C21 H11 F2 N5 O3
SMILES:N#Cc1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC(F)(F)Oc12
InChi:InChI=1S/C21H11F2N5O3/c22-21(23)30-18-6-2-5-16(20(18)31-21)27-10-8-17(29)19(26-27)15-7-9-25-28(15)14-4-1-3-13(11-14)12-24/h1-11H
定義日:2022-02-03
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
JRX
JRX
表記:2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
組成式:C21 H24 N4 O2 S
SMILES:O=S(=O)(c1ccc(C)cc1)N1CCN(CC1)c1nc2ccccc2nc1CC
InChi:InChI=1S/C21H24N4O2S/c1-3-18-21(23-20-7-5-4-6-19(20)22-18)24-12-14-25(15-13-24)28(26,27)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3
定義日:2022-02-01
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
2KW
2KW
表記:3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile
組成式:C17 H11 Cl F3 N5 O3
SMILES:FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C
InChi:InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
別名:Doravirine
定義日:2013-11-21
最終更新日:2022-10-03
公開日:2014-02-12
識別子（ID）:3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile

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