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71R
71R
表記:dihydrostreptomycin
組成式:C21 H41 N7 O12
SMILES:CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
InChi:InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
定義日:2016-08-12
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:1-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-3-carbamimidamido-4-[(2~{R},3~{R},4~{R},5~{S})-4-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine
ECJ
ECJ
表記:(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
組成式:C10 H13 N5 O16 P4
SMILES:C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O
InChi:InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1
定義日:2017-12-27
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
0BC
0BC
表記:~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
組成式:C21 H18 N6 O3 S
SMILES:CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O
InChi:InChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27)
定義日:2016-12-16
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
D4Q
D4Q
表記:2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
組成式:C19 H19 F N4 O S
SMILES:NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4
InChi:InChI=1S/C19H19FN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
定義日:2017-12-20
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
D4Z
D4Z
表記:2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
組成式:C20 H22 N4 O
SMILES:NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4
InChi:InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1
定義日:2017-12-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
D58
D58
表記:4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
組成式:C20 H22 N4 O S
SMILES:C[CH]1NCCC[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4
InChi:InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
定義日:2017-12-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
D7D
D7D
表記:N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
組成式:C14 H21 N5 O2 S
SMILES:c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
InChi:InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
定義日:2017-10-20
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
AQY
AQY
表記:N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
組成式:C25 H19 F N6 O2
SMILES:c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5
InChi:InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
定義日:2017-07-25
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
FTZ
FTZ
表記:N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
組成式:C13 H10 Cl F N4 O
SMILES:Fc1cccc(Cl)c1CNc2nc(nn2)c3occc3
InChi:InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)
定義日:2013-09-30
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
4MI
4MI
表記:4-methylsulfanylbenzoic acid
組成式:C8 H8 O2 S
SMILES:CSc1ccc(cc1)C(O)=O
InChi:InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2016-07-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-methylsulfanylbenzoic acid
J3I
J3I
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
組成式:C21 H32 N6 O2
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
InChi:InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
定義日:2016-12-13
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
X6P
X6P
表記:3-(1-methylpyrrol-2-yl)benzoic acid
組成式:C12 H11 N O2
SMILES:Cn1cccc1c2cccc(c2)C(O)=O
InChi:InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(1-methylpyrrol-2-yl)benzoic acid
Z8R
Z8R
表記:3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
組成式:C15 H15 N O4 S
SMILES:C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
WVV
WVV
表記:3-(2-fluorophenyl)benzoic acid
組成式:C13 H9 F O2
SMILES:OC(=O)c1cccc(c1)c2ccccc2F
InChi:InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(2-fluorophenyl)benzoic acid
TVC
TVC
表記:3-naphthalen-2-ylbenzoic acid
組成式:C17 H12 O2
SMILES:OC(=O)c1cccc(c1)c2ccc3ccccc3c2
InChi:InChI=1S/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-naphthalen-2-ylbenzoic acid
TVZ
TVZ
表記:3-(4-aminocarbonylphenyl)benzoic acid
組成式:C14 H11 N O3
SMILES:NC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H11NO3/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H2,15,16)(H,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(4-aminocarbonylphenyl)benzoic acid
XEV
XEV
表記:3-(3-methoxyphenyl)benzoic acid
組成式:C14 H12 O3
SMILES:COc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methoxyphenyl)benzoic acid
VM7
VM7
表記:3-(3-methylsulfonylphenyl)benzoic acid
組成式:C14 H12 O4 S
SMILES:C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methylsulfonylphenyl)benzoic acid
V7V
V7V
表記:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
組成式:C14 H10 N4 O2
SMILES:OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3
InChi:InChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
VBC
VBC
表記:3-(4-aminophenyl)benzoic acid
組成式:C13 H11 N O2
SMILES:Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,14H2,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(4-aminophenyl)benzoic acid
U3M
U3M
表記:3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
組成式:C25 H16 N2 O2
SMILES:OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
InChi:InChI=1S/C25H16N2O2/c28-25(29)22-13-20(17-7-8-23-19(11-17)4-2-9-26-23)12-21(14-22)18-6-5-16-3-1-10-27-24(16)15-18/h1-15H,(H,28,29)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
U4J
U4J
表記:3-(4-methoxyphenyl)benzoic acid
組成式:C14 H12 O3
SMILES:COc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(4-methoxyphenyl)benzoic acid
JSX
JSX
表記:3-(4-hydroxyphenyl)benzoic acid
組成式:C13 H10 O3
SMILES:OC(=O)c1cccc(c1)c2ccc(O)cc2
InChi:InChI=1S/C13H10O3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8,14H,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(4-hydroxyphenyl)benzoic acid
L43
L43
表記:3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
組成式:C14 H10 N4 O2
SMILES:OC(=O)c1cccc(c1)c2ccc(cc2)c3[nH]nnn3
InChi:InChI=1S/C14H10N4O2/c19-14(20)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
L5D
L5D
表記:3-(3-methylphenyl)benzoic acid
組成式:C14 H12 O2
SMILES:Cc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methylphenyl)benzoic acid

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