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7BX
7BX
表記:3-cyano-~{N}-cyclopropyl-benzenesulfonamide
組成式:C10 H10 N2 O2 S
SMILES:O=[S](=O)(NC1CC1)c2cccc(c2)C#N
InChi:InChI=1S/C10H10N2O2S/c11-7-8-2-1-3-10(6-8)15(13,14)12-9-4-5-9/h1-3,6,9,12H,4-5H2
定義日:2016-09-30
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:3-cyano-~{N}-cyclopropyl-benzenesulfonamide
7FM
7FM
表記:25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one
組成式:C25 H26 F3 N7 O3 S
SMILES:c4c2Nc1ncc(c(n1)NCc5c(N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)nccc5)C(F)(F)F
InChi:InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)
定義日:2016-10-18
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one
7K4
7K4
表記:2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
組成式:C20 H19 F N2 O2
SMILES:C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
InChi:InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m1/s1
定義日:2016-11-03
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
62B
62B
表記:Lefamulin
組成式:C28 H45 N O5 S
SMILES:C1(C(C(CC(C3(C)C2C(CCC12CCC3C)=O)OC(CSC4CCC(CC4O)N)=O)(C)C=C)O)C
InChi:InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1
定義日:2016-01-15
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate
69Z
69Z
表記:[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
組成式:C16 H15 Cl N4 O S
SMILES:c1(ccc(cc1)C2CCCN2C(c3sc4n(n3)c(C)nc4)=O)Cl
InChi:InChI=1S/C16H15ClN4OS/c1-10-18-9-14-21(10)19-15(23-14)16(22)20-8-2-3-13(20)11-4-6-12(17)7-5-11/h4-7,9,13H,2-3,8H2,1H3/t13-/m0/s1
定義日:2016-02-23
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
6A6
6A6
表記:(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
組成式:C19 H19 F N4 O
SMILES:c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F
InChi:InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1
定義日:2016-02-25
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
6A7
6A7
表記:[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
組成式:C18 H17 Cl N4 O
SMILES:c1(Cl)ccc(cc1)C2N(CCC2)C(c4cc3c(C)nnc3nc4)=O
InChi:InChI=1S/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/m0/s1
定義日:2016-02-25
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
6WX
6WX
表記:1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
組成式:C23 H23 F N4 O4
SMILES:CCCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C23H23FN4O4/c1-2-9-26-10-11-27(14-20(26)29)22(31)17-12-15(7-8-18(17)24)13-28-19-6-4-3-5-16(19)21(30)25-23(28)32/h3-8,12H,2,9-11,13-14H2,1H3,(H,25,30,32)
定義日:2016-07-12
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione
6WY
6WY
表記:1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
組成式:C22 H21 F N4 O4
SMILES:CCN1CCN(CC1=O)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C22H21FN4O4/c1-2-25-9-10-26(13-19(25)28)21(30)16-11-14(7-8-17(16)23)12-27-18-6-4-3-5-15(18)20(29)24-22(27)31/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,29,31)
定義日:2016-07-12
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione
6XD
6XD
表記:1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
組成式:C17 H26 N4 O
SMILES:O=C(NCCCn1ccnc1)NC23CC4CC(CC(C4)C2)C3
InChi:InChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/t13-,14+,15-,17-
定義日:2016-07-14
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea
6XF
6XF
表記:~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide
組成式:C21 H22 N4 O5
SMILES:COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2
InChi:InChI=1S/C21H22N4O5/c1-14(2)24(20(26)12-15-4-8-17(9-5-15)25(27)28)13-19-22-21(23-30-19)16-6-10-18(29-3)11-7-16/h4-11,14H,12-13H2,1-3H3
定義日:2016-07-14
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide
6XO
6XO
表記:(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
組成式:C24 H38 N3 O7 P
SMILES:CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(O)=O
InChi:InChI=1S/C24H38N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1
定義日:2016-07-15
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
76L
76L
表記:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium
組成式:C18 H31 N7 O6
SMILES:C[CH](O)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C18H29N7O6/c1-8(26)5-21-9(2-3-10(19)18(29)30)4-11-13(27)14(28)17(31-11)25-7-24-12-15(20)22-6-23-16(12)25/h6-11,13-14,17,21,26-28H,2-5,19H2,1H3,(H,29,30)(H2,20,22,23)/p+2/t8-,9+,10-,11-,13-,14-,17-/m1/s1
定義日:2016-09-06
最終更新日:2016-12-16
公開日:2016-10-05
識別子（ID）:[(2~{S},5~{R})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-[(2~{R})-2-oxidanylpropyl]azanium
7VM
7VM
表記:N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
組成式:C28 H34 N4 O2
SMILES:C1CN(CCC1c2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)CCNC
InChi:InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
定義日:2016-12-08
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
4XA
4XA
表記:3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
組成式:C22 H19 N3 O2
SMILES:c1c(C)c(cc2c1cn(c2)c4cc(C(=O)NN=[C@H]c3occc3)ccc4)C
InChi:InChI=1S/C22H19N3O2/c1-15-9-18-13-25(14-19(18)10-16(15)2)20-6-3-5-17(11-20)22(26)24-23-12-21-7-4-8-27-21/h3-14H,1-2H3,(H,24,26)/b23-12+
定義日:2015-06-16
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide
6HY
6HY
表記:4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic acid
組成式:C9 H9 N O4
SMILES:OC(=O)CCC(=O)C1=CNC(=O)C=C1
InChi:InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)
定義日:2015-12-24
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:4-oxidanylidene-4-(6-oxidanylidene-1~{H}-pyridin-3-yl)butanoic acid
6JA
6JA
表記:2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate
組成式:C9 H11 N3 O3 Se
SMILES:CCC1(CC[Se]C#N)C(=O)NC(=O)NC1=O
InChi:InChI=1S/C9H11N3O3Se/c1-2-9(3-4-16-5-10)6(13)11-8(15)12-7(9)14/h2-4H2,1H3,(H2,11,12,13,14,15)
定義日:2016-05-25
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate
6JW
6JW
表記:5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
組成式:C8 H11 Br N2 O3
SMILES:CCC1(CCBr)C(=O)NC(=O)NC1=O
InChi:InChI=1S/C8H11BrN2O3/c1-2-8(3-4-9)5(12)10-7(14)11-6(8)13/h2-4H2,1H3,(H2,10,11,12,13,14)
定義日:2016-05-26
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
6MG
6MG
表記:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide
組成式:C22 H38 N3 O5 P
SMILES:C(CC(C)C)(C(=O)NCC(C(C)(C)C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
InChi:InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19+/m1/s1
定義日:2016-05-09
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide
6NG
6NG
表記:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
組成式:C22 H38 N3 O5 P
SMILES:c1ccccc1COC(=O)NCP(NC(C(NCC(C)C(C)(C)C)=O)CC(C)C)(=O)O
InChi:InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19-/m0/s1
定義日:2016-05-09
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
6NN
6NN
表記:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((R)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid
組成式:C20 H34 N3 O5 P
SMILES:c1ccccc1COC(=O)NCP(=O)(NC(C(=O)NCC(C)CC)CC(C)C)O
InChi:InChI=1S/C20H34N3O5P/c1-5-16(4)12-21-19(24)18(11-15(2)3)23-29(26,27)14-22-20(25)28-13-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t16-,18+/m1/s1
定義日:2016-05-11
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2-methylbutyl]-L-leucinamide
6PT
6PT
表記:4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
組成式:C21 H19 N3 O4
SMILES:c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O
InChi:InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
定義日:2016-05-18
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
6QJ
6QJ
表記:(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone
組成式:C19 H14 F N O3
SMILES:Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
InChi:InChI=1S/C19H14FNO3/c1-11-9-12(6-8-17(11)22)15-3-2-4-16(21-15)19(24)13-5-7-14(20)18(23)10-13/h2-10,22-23H,1H3
定義日:2016-06-04
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:(4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone
6QO
6QO
表記:(4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
組成式:C18 H11 F2 N O3
SMILES:Oc1cc(ccc1F)C(=O)c2cccc(n2)c3cccc(O)c3F
InChi:InChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H
定義日:2016-06-06
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:(4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
6QU
6QU
表記:[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
組成式:C18 H11 F2 N O4
SMILES:Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O
InChi:InChI=1S/C18H11F2NO4/c19-11-8-7-10(17(24)18(11)25)16(23)13-5-2-4-12(21-13)9-3-1-6-14(22)15(9)20/h1-8,22,24-25H
定義日:2016-06-06
最終更新日:2016-12-16
公開日:2016-12-21
識別子（ID）:[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

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件を2024-07-31に公開中

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