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JQE
JQE
表記:2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
組成式:C10 H6 Cl2 O2 S
SMILES:OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
InChi:InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)
定義日:2019-03-20
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
G9N
G9N
表記:(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide
組成式:C23 H22 Cl2 N2 O3 S
SMILES:COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
InChi:InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1
定義日:2018-09-07
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide
L7N
L7N
表記:(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
組成式:C11 H15 N3 O7 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][CH]2CONC2=O)c1O
InChi:InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2-3,9,15H,4-5H2,1H3,(H,14,16)(H2,17,18,19)/p+1/b13-3+/t9-/m1/s1
定義日:2019-07-26
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[(4~{R})-3-oxidanylidene-1,2-oxazolidin-4-yl]azanium
GN6
GN6
表記:5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
組成式:C12 H8 Cl2 N4
SMILES:n12nc(nc1cccc2c3cccc(c3Cl)Cl)N
InChi:InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)
定義日:2019-10-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
M7V
M7V
表記:(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid
組成式:C10 H17 N O4
SMILES:CCCCC1(C(C(C(O)=O)N)C1)C(O)=O
InChi:InChI=1S/C10H17NO4/c1-2-3-4-10(9(14)15)5-6(10)7(11)8(12)13/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t6-,7-,10-/m0/s1
定義日:2019-03-27
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid
M7Y
M7Y
表記:(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
組成式:C19 H25 N3 O3
SMILES:c1(c([C@H]=CC(=O)NO)cccc1)N3C(CN(C2CCCC2)C3=O)(C)C
InChi:InChI=1S/C19H25N3O3/c1-19(2)13-21(15-8-4-5-9-15)18(24)22(19)16-10-6-3-7-14(16)11-12-17(23)20-25/h3,6-7,10-12,15,25H,4-5,8-9,13H2,1-2H3,(H,20,23)/b12-11+
定義日:2019-03-27
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
M8G
M8G
表記:N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
組成式:C22 H18 N2 O4
SMILES:c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3C=CC(=O)NO)=O
InChi:InChI=1S/C22H18N2O4/c25-21(24-27)15-14-16-8-4-6-12-19(16)23-22(26)18-11-5-7-13-20(18)28-17-9-2-1-3-10-17/h1-15,27H,(H,23,26)(H,24,25)/b15-14+
定義日:2019-03-27
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
KQ8
KQ8
表記:(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
組成式:C15 H26 N4 O7 S2
SMILES:C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C15H26N4O7S2/c1-6-11(10(7(2)20)14(21)22)19-12(15(23)24)13(6)27-9-3-8(17-5-9)4-18-28(16,25)26/h6-11,17-20H,3-5H2,1-2H3,(H,21,22)(H,23,24)(H2,16,25,26)/t6-,7-,8+,9+,10-,11+/m1/s1
定義日:2019-06-14
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
N18
N18
表記:methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
組成式:C9 H11 N3 O5
SMILES:N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O
InChi:InChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)
定義日:2019-07-23
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
N5H
N5H
表記:(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
組成式:C30 H48 N2 O7
SMILES:C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
InChi:InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7+,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
定義日:2019-11-12
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
P1J
P1J
表記:N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
組成式:C8 H9 N3 O5
SMILES:C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
InChi:InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
定義日:2019-07-23
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
LHT
LHT
表記:hydrolysed ertapenem
組成式:C22 H27 N3 O8 S
SMILES:C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1
定義日:2019-08-19
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
LW5
LW5
表記:4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide
組成式:C23 H27 F N2 O4
SMILES:C[CH](Oc1cc(cc(F)c1NC(C)=O)C(=O)N[CH]2CC[CH](O)CC2)c3ccccc3
InChi:InChI=1S/C23H27FN2O4/c1-14(16-6-4-3-5-7-16)30-21-13-17(12-20(24)22(21)25-15(2)27)23(29)26-18-8-10-19(28)11-9-18/h3-7,12-14,18-19,28H,8-11H2,1-2H3,(H,25,27)(H,26,29)/t14-,18-,19-/m0/s1
定義日:2019-09-23
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide
LWB
LWB
表記:4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
組成式:C30 H33 N5 O3
SMILES:COCc1nc2cnc3cc(c(OC[CH]4CCNC4)cc3c2n1[CH](C)c5ccccc5)c6c(C)onc6C
InChi:InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
定義日:2019-09-23
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
DU9
DU9
表記:6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
組成式:C27 H35 F N6 O3
SMILES:C[CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
InChi:InChI=1S/C27H35FN6O3/c1-16-14-34(15-17(2)37-16)18-12-20(28)22-21(13-18)32(4)25(36)27(22)7-10-33(11-8-27)26-29-23-19(24(35)30-26)6-5-9-31(23)3/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,29,30,35)/t16-,17+
定義日:2019-08-28
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:6-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
DYR
DYR
表記:2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamide
組成式:C21 H14 Cl N3 O
SMILES:Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24
InChi:InChI=1S/C21H14ClN3O/c22-17-9-5-6-14(12-23)21(17)24-20(26)13-25-18-10-3-1-7-15(18)16-8-2-4-11-19(16)25/h1-11H,13H2,(H,24,26)
定義日:2019-09-20
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:2-carbazol-9-yl-~{N}-(2-chloranyl-6-cyano-phenyl)ethanamide
DYU
DYU
表記:~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide
組成式:C22 H23 N3 O S
SMILES:Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)c(C)c1
InChi:InChI=1S/C22H23N3OS/c1-13-5-8-20(16(4)9-13)25-21(18-11-27-12-19(18)24-25)23-22(26)17-7-6-14(2)15(3)10-17/h5-10H,11-12H2,1-4H3,(H,23,26)
定義日:2019-09-20
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide
DYX
DYX
表記:1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
組成式:C24 H24 Cl N3 O4 S
SMILES:COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(Cl)cc5
InChi:InChI=1S/C24H24ClN3O4S/c1-32-19-10-8-18(9-11-19)28-22(20-14-33(30,31)15-21(20)27-28)26-23(29)24(12-2-3-13-24)16-4-6-17(25)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,26,29)
定義日:2019-09-20
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:1-(4-chlorophenyl)-~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
QRY
QRY
表記:4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
組成式:C24 H23 N3 O3 S
SMILES:c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c4cnc3ccccc34)=O
InChi:InChI=1S/C24H23N3O3S/c25-31(29,30)19-12-10-17(11-13-19)14-15-26-23(18-6-2-1-3-7-18)24(28)21-16-27-22-9-5-4-8-20(21)22/h1-13,16,23,26-27H,14-15H2,(H2,25,29,30)/t23-/m1/s1
定義日:2019-12-13
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
QS1
QS1
表記:(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
組成式:C27 H26 N6 O
SMILES:c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C
InChi:InChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1
定義日:2019-12-13
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
QS4
QS4
表記:1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one
組成式:C17 H22 N2 O
SMILES:C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C
InChi:InChI=1S/C17H22N2O/c1-12-7-5-6-10-19(12)11-16(20)17-13(2)18-15-9-4-3-8-14(15)17/h3-4,8-9,12,18H,5-7,10-11H2,1-2H3/t12-/m1/s1
定義日:2019-12-13
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one
QSD
QSD
表記:(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
組成式:C26 H24 N6 O
SMILES:Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4
InChi:InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1
定義日:2019-12-16
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
O9A
O9A
表記:5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
組成式:C20 H19 F N2 O4 S
SMILES:c3(C(=O)NNS(c1cc2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C
InChi:InChI=1S/C20H19FN2O4S/c1-3-27-16-10-13(2)19(21)18(12-16)20(24)22-23-28(25,26)17-9-8-14-6-4-5-7-15(14)11-17/h4-12,23H,3H2,1-2H3,(H,22,24)
定義日:2019-06-19
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
O9D
O9D
表記:5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
組成式:C16 H17 F N2 O4 S
SMILES:c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C
InChi:InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)
定義日:2019-06-19
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
O9G
O9G
表記:2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
組成式:C17 H15 F N4 O3 S
SMILES:c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2ccccc2)(=O)=O)ncc3
InChi:InChI=1S/C17H15FN4O3S/c1-12-10-13(22-9-5-8-19-22)11-15(16(12)18)17(23)20-21-26(24,25)14-6-3-2-4-7-14/h2-11,21H,1H3,(H,20,23)
定義日:2019-06-19
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide

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件を2024-07-17に公開中

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