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8K0
8K0
表記:5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid
組成式:C15 H16 Br N O4 S
SMILES:OC(=O)CCCCN[S](=O)(=O)c1ccc(Br)c2ccccc12
InChi:InChI=1S/C15H16BrNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19)
定義日:2017-07-20
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid
8UC
8UC
表記:(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile
組成式:C23 H20 F N5 O
SMILES:Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N
InChi:InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1
定義日:2017-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile
8UF
8UF
表記:2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid
組成式:C25 H28 F N5 O3
SMILES:Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N
InChi:InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1
定義日:2017-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid
8UO
8UO
表記:2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid
組成式:C24 H28 F N5 O3
SMILES:CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C24H28FN5O3/c1-13(2)24(19(12-26)22(27)33-23-21(24)14(3)28-29-23)16-9-17(25)11-18(10-16)30-6-4-15(5-7-30)8-20(31)32/h9-11,13,15H,4-8,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1
定義日:2017-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid
F2W
F2W
表記:6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
組成式:C12 H18 N O2
SMILES:COc1cc2CC[NH+](C)Cc2cc1OC
InChi:InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1
定義日:2018-05-22
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
8H6
8H6
表記:S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate
組成式:C17 H30 N2 O6 S
SMILES:CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
InChi:InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1
定義日:2017-07-07
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-methyl-3-oxidanylidene-pentanethioate
9JQ
9JQ
表記:2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol
組成式:C18 H14 F2 N2 O2
SMILES:CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c3F
InChi:InChI=1S/C18H14F2N2O2/c1-22(11-8-9-13(19)16(24)10-11)17-7-3-5-14(21-17)12-4-2-6-15(23)18(12)20/h2-10,23-24H,1H3
定義日:2017-05-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol
9JW
9JW
表記:2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol
組成式:C19 H13 F2 N O2
SMILES:Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c3F
InChi:InChI=1S/C19H13F2NO2/c1-11(12-8-9-14(20)18(24)10-12)15-5-3-6-16(22-15)13-4-2-7-17(23)19(13)21/h2-10,23-24H,1H2
定義日:2017-05-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol
9MB
9MB
表記:2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol
組成式:C17 H11 F2 N O3
SMILES:Oc1cc(Oc2cccc(n2)c3cccc(O)c3F)ccc1F
InChi:InChI=1S/C17H11F2NO3/c18-12-8-7-10(9-15(12)22)23-16-6-2-4-13(20-16)11-3-1-5-14(21)17(11)19/h1-9,21-22H
定義日:2017-06-07
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol
9ME
9ME
表記:(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
組成式:C16 H10 F N O2
SMILES:Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2
InChi:InChI=1S/C16H10FNO2/c17-12-7-5-11(9-15(12)19)16(20)14-8-6-10-3-1-2-4-13(10)18-14/h1-9,19H
定義日:2017-06-07
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone
9MH
9MH
表記:2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
組成式:C18 H14 F N3 O3
SMILES:NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3
InChi:InChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24)
定義日:2017-06-08
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
9MK
9MK
表記:(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone
組成式:C17 H12 F N O2
SMILES:Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3
InChi:InChI=1S/C17H12FNO2/c1-10-2-6-14-11(8-10)4-7-15(19-14)17(21)12-3-5-13(18)16(20)9-12/h2-9,20H,1H3
定義日:2017-06-08
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone
9N2
9N2
表記:2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile
組成式:C17 H9 F N2 O2
SMILES:Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N
InChi:InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H
定義日:2017-06-08
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile
9TD
9TD
表記:1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
組成式:C19 H20 N3 O8 P
SMILES:C(c1cnc(c(c1C=[NH+][C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O
InChi:InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1
定義日:2017-06-07
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
9VG
9VG
表記:methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
組成式:C29 H19 N O7
SMILES:COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O
InChi:InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1
定義日:2017-06-14
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
7K7
7K7
表記:5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
組成式:C15 H20 N3 O2 S
SMILES:C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1
定義日:2016-11-03
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
8XL
8XL
表記:3-[(Z)-2-isocyanoethenyl]-1H-indole
組成式:C11 H8 N2
SMILES:c2ccc1c([C@H]=[C@H][N+]#[C-])cnc1c2
InChi:InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6-
定義日:2017-11-01
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:3-[(Z)-2-isocyanoethenyl]-1H-indole
9A3
9A3
表記:(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
組成式:C27 H20 F3 N3 O4
SMILES:c5(CC=2C1=NC(C(N1C=C(N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F)F)ccccc5
InChi:InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1
定義日:2018-02-09
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
N05
N05
表記:3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
組成式:C25 H30 F N5 O3
SMILES:CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1
定義日:2017-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
3NQ
3NQ
表記:6-oxime-17-(3-pyridyl)-androst-16-en-3-ol
組成式:C24 H32 N2 O2
SMILES:ON=C3/CC5C2C(C(c1cccnc1)=CC2)(C)CCC5C4(C)CCC(O)CC34
InChi:InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1
定義日:2014-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(3alpha,5alpha,6E,8alpha)-6-(hydroxyimino)-17-(pyridin-3-yl)androst-16-en-3-ol
3NR
3NR
表記:6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
組成式:C25 H30 N2 O
SMILES:N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
InChi:InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
定義日:2014-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carbonitrile
3NX
3NX
表記:3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide
組成式:C25 H32 N2 O2
SMILES:O=C(N)C4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
InChi:InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1
定義日:2014-09-26
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carboxamide
BZW
BZW
表記:4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
組成式:C20 H23 N3 O4 S
SMILES:CC(=O)N1CCN(C[CH]1Cc2ccccc2)C(=O)c3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1
定義日:2017-11-02
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CNZ
CNZ
表記:L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
組成式:C24 H28 N3 O7 S
SMILES:[NH3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
InChi:InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t18-,19-/m0/s1
定義日:2017-12-01
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium
CU5
CU5
表記:S-Dihydrowogonin
組成式:C16 H14 O5
SMILES:COc1c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3
InChi:InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1
定義日:2017-12-05
最終更新日:2018-06-01
公開日:2018-06-06
識別子（ID）:(2~{S})-8-methoxy-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one

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件を2024-10-30に公開中

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