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JQW
JQW
表記:4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
組成式:C12 H8 Cl2 N4
SMILES:Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23
InChi:InChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)
定義日:2019-03-21
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
JRE
JRE
表記:6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
組成式:C16 H17 Cl N4 O2
SMILES:C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O
InChi:InChI=1S/C16H17ClN4O2/c1-9(22)14-12(7-19-8-13(14)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11/h5-9,22H,2-4H2,1H3,(H2,18,23)/t9-/m0/s1
定義日:2019-03-21
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
D4O
D4O
表記:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
組成式:C17 H22 O4
SMILES:C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
定義日:2019-06-27
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
D4U
D4U
表記:(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
組成式:C16 H20 O4
SMILES:Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
定義日:2019-06-28
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
D4X
D4X
表記:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
組成式:C17 H23 N O3
SMILES:C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
InChi:InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
定義日:2019-07-03
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
D5F
D5F
表記:3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
組成式:C17 H20 O4
SMILES:C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
定義日:2019-07-03
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
D5O
D5O
表記:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
組成式:C16 H18 O4
SMILES:Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
InChi:InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
定義日:2019-07-03
最終更新日:2020-04-03
公開日:2020-04-08
識別子（ID）:3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
8JF
8JF
表記:N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
組成式:C18 H17 N3 O
SMILES:c2cnc1cc(NC(=O)C)nc(c1c2)c3c(C)c(C)ccc3
InChi:InChI=1S/C18H17N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4-10H,1-3H3,(H,20,21,22)
定義日:2019-10-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
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
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
LSY
LSY
表記:N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide
組成式:C6 H14 N4 O2
SMILES:CN(C)C(NNC(=O)N(C)C)=O
InChi:InChI=1S/C6H14N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3,(H,7,11)(H,8,12)
定義日:2019-03-13
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N~1~,N~1~,N~2~,N~2~-tetramethylhydrazine-1,2-dicarboxamide
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
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
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
RU4
RU4
表記:4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
組成式:C11 H11 N3 O2 S
SMILES:N(C(Oc1ccc(cc1)c2nnsc2)=O)CC
InChi:InChI=1S/C11H11N3O2S/c1-2-12-11(15)16-9-5-3-8(4-6-9)10-7-17-14-13-10/h3-7H,2H2,1H3,(H,12,15)
定義日:2020-02-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
RUV
RUV
表記:4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
組成式:C11 H11 N5 O2
SMILES:N(C(C)=O)c1ccc(cc1)C(=O)Nn2cnnc2
InChi:InChI=1S/C11H11N5O2/c1-8(17)14-10-4-2-9(3-5-10)11(18)15-16-6-12-13-7-16/h2-7H,1H3,(H,14,17)(H,15,18)
定義日:2020-02-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
RV4
RV4
表記:N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide
組成式:C13 H18 N2 O2
SMILES:N(C(C)=O)c1ccc(cc1)CN2CCOCC2
InChi:InChI=1S/C13H18N2O2/c1-11(16)14-13-4-2-12(3-5-13)10-15-6-8-17-9-7-15/h2-5H,6-10H2,1H3,(H,14,16)
定義日:2020-02-25
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide
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
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
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
NB7
NB7
表記:N'-[(2-fluorophenyl)sulfonyl]benzohydrazide
組成式:C13 H11 F N2 O3 S
SMILES:c1(ccccc1S(NNC(c2ccccc2)=O)(=O)=O)F
InChi:InChI=1S/C13H11FN2O3S/c14-11-8-4-5-9-12(11)20(18,19)16-15-13(17)10-6-2-1-3-7-10/h1-9,16H,(H,15,17)
定義日:2019-05-10
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N'-[(2-fluorophenyl)sulfonyl]benzohydrazide
NBJ
NBJ
表記:N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide
組成式:C13 H10 F I N2 O3 S
SMILES:C(c1cc(I)ccc1)(NNS(c2c(cccc2)F)(=O)=O)=O
InChi:InChI=1S/C13H10FIN2O3S/c14-11-6-1-2-7-12(11)21(19,20)17-16-13(18)9-4-3-5-10(15)8-9/h1-8,17H,(H,16,18)
定義日:2019-05-10
最終更新日:2020-03-27
公開日:2020-04-01
識別子（ID）:N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide

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