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3KW
3KW
表記:(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
組成式:C28 H39 N5 O
SMILES:O=C1N(C(=[N@H])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5CCCCC5)C
InChi:InChI=1S/C28H39N5O/c1-33-26(34)28(32-27(33)29,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)30-25-15-14-22-11-5-6-13-24(22)31-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,29,32)(H,30,31)/t21-,23+,28+/m0/s1
定義日:2014-09-08
最終更新日:2020-06-27
公開日:2014-11-05
識別子（ID）:(2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
94W
94W
表記:6-methoxy-1,3-benzothiazol-2-amine
組成式:C8 H8 N2 O S
SMILES:n1c2ccc(OC)cc2sc1N
InChi:InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
定義日:2014-06-12
最終更新日:2020-06-27
公開日:2014-11-05
識別子（ID）:6-methoxy-1,3-benzothiazol-2-amine
5IR
5IR
表記:[N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III)
組成式:C18 H26 Ir N5 O4 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]4[Ir+3]NCC4
InChi:InChI=1S/C18H26N5O4S2.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17
定義日:2014-01-28
最終更新日:2020-06-27
公開日:2014-11-05
識別子（ID）:[N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III)
5LQ
5LQ
表記:5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
組成式:C17 H22 Cl N3 O3 S
SMILES:CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
InChi:InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20)
定義日:2015-10-20
最終更新日:2020-06-27
公開日:2016-03-30
識別子（ID）:5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
5QT
5QT
表記:2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate
組成式:C10 H16 N4 O3 S
SMILES:CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S
InChi:InChI=1S/C10H16N4O3S/c1-10(2,3)5-17-6(15)4-11-7-8(18)12-9(16)14-13-7/h4-5H2,1-3H3,(H,11,13)(H2,12,14,16,18)
定義日:2015-11-11
最終更新日:2020-06-27
公開日:2016-04-20
識別子（ID）:2,2-dimethylpropyl 2-[(3-oxidanylidene-5-sulfanylidene-2~{H}-1,2,4-triazin-6-yl)amino]ethanoate
DUM
DUM
表記:DUMMY ATOMS
組成式:X
SMILES:*
定義日:1999-07-08
最終更新日:2020-06-27
FN0
FN0
表記:(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
組成式:C17 H21 F3 O3
SMILES:CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1
定義日:2020-06-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:(3~{S})-5,7-di~{tert}-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
O6T
O6T
表記:biotC4-1 cofactor
組成式:C29 H37 Fe N7 O6 S
SMILES:CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67
InChi:InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20
定義日:2020-02-17
最終更新日:2020-06-26
公開日:2020-07-01
O7Q
O7Q
表記:biotC5-1 cofactor
組成式:C30 H39 Fe N7 O6 S
SMILES:CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[CH]6SC[CH]7NC(=O)N[CH]67
InChi:InChI=1S/C30H43N7O6S.Fe/c1-28(2)23(39)36-29(3,4)25(41)32-17-12-11-16(14-18(17)33-26(42)30(5,6)37-24(28)40)22(38)31-13-9-7-8-10-20-21-19(15-44-20)34-27(43)35-21
定義日:2020-02-18
最終更新日:2020-06-26
公開日:2020-07-01
G6R
G6R
表記:N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
組成式:C34 H42 F2 N4 O6 S2
SMILES:c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F
InChi:InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1
定義日:2019-12-31
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
PQ8
PQ8
表記:4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid
組成式:C22 H26 N4 O7
SMILES:CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(c3ccc(C(O)=O)c(O)c3)c2n1
InChi:InChI=1S/C22H26N4O7/c1-22(2,3)33-21(31)25(8-10-32-11-9-27)18-6-7-26-19(24-18)16(13-23-26)14-4-5-15(20(29)30)17(28)12-14/h4-7,12-13,27-28H,8-11H2,1-3H3,(H,29,30)
定義日:2020-04-27
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid
R3P
R3P
表記:2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide
組成式:C15 H20 Cl2 N2 O
SMILES:Clc1c(c(ccc1)Cl)C(NC2CCN(CC2)C(C)C)=O
InChi:InChI=1S/C15H20Cl2N2O/c1-10(2)19-8-6-11(7-9-19)18-15(20)14-12(16)4-3-5-13(14)17/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)
定義日:2020-01-29
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:2,6-dichloro-N-[1-(propan-2-yl)piperidin-4-yl]benzamide
R6Z
R6Z
表記:3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
組成式:C16 H10 F3 N9 O
SMILES:C(=O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc(c3)c4nnnn4
InChi:InChI=1S/C16H10F3N9O/c17-16(18,19)11-5-9(14-23-27-28-24-14)4-10(6-11)15(29)20-12-3-1-2-8(7-12)13-21-25-26-22-13/h1-7H,(H,20,29)(H,21,22,25,26)(H,23,24,27,28)
定義日:2019-04-24
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
QGS
QGS
表記:1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
組成式:C28 H28 N2 O4
SMILES:c1n(c2c(cccc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)cc(c5)C(C)C)O
InChi:InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
定義日:2019-10-29
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
QO1
QO1
表記:4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
組成式:C34 H35 F N2 O11 S
SMILES:c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(C)(=O)=O)O)F
InChi:InChI=1S/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1
定義日:2019-11-26
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
S0S
S0S
表記:(3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol
組成式:C10 H14 N2 O3 S
SMILES:O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2
InChi:InChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2/t9-,10-/m0/s1
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:(3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol
S0V
S0V
表記:morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone
組成式:C7 H9 N3 O2 S
SMILES:O=C(N1CCOCC1)c2csnn2
InChi:InChI=1S/C7H9N3O2S/c11-7(6-5-13-9-8-6)10-1-3-12-4-2-10/h5H,1-4H2
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone
S1G
S1G
表記:4-[(phenylmethyl)amino]benzoic acid
組成式:C14 H13 N O2
SMILES:OC(=O)c1ccc(NCc2ccccc2)cc1
InChi:InChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:4-[(phenylmethyl)amino]benzoic acid
S1J
S1J
表記:3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
組成式:C13 H13 N3 O2
SMILES:Nc1cc(ccc1NCc2cccnc2)C(O)=O
InChi:InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
S1M
S1M
表記:methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
組成式:C9 H14 N2 O4
SMILES:COC(=O)C[CH]1N(CCNC1=O)C(C)=O
InChi:InChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
S1V
S1V
表記:1-ethanoylpiperidine-4-carbonitrile
組成式:C8 H12 N2 O
SMILES:CC(=O)N1CCC(CC1)C#N
InChi:InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:1-ethanoylpiperidine-4-carbonitrile
S2J
S2J
表記:methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
組成式:C10 H17 N3 O4
SMILES:CCNC(=O)N1CCNC(=O)[CH]1CC(=O)OC
InChi:InChI=1S/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m1/s1
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
S2V
S2V
表記:(1-methylpiperidin-4-yl) 3-fluoranylbenzoate
組成式:C13 H16 F N O2
SMILES:CN1CCC(CC1)OC(=O)c2cccc(F)c2
InChi:InChI=1S/C13H16FNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:(1-methylpiperidin-4-yl) 3-fluoranylbenzoate
S34
S34
表記:2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide
組成式:C9 H9 N3 O
SMILES:O=C(CC#N)NCc1ccncc1
InChi:InChI=1S/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13)
定義日:2020-03-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide
MZV
MZV
表記:3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
組成式:C20 H13 F3 N6 O
SMILES:c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4
InChi:InChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29)
定義日:2019-04-24
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

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