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VI9
VI9
表記:2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
組成式:C18 H16 F3 N3 O4 S
SMILES:O=C(Nc1sc(C)c(c1c1nc(no1)C(F)(F)F)C1CC1)C=1CCCC=1C(=O)O
InChi:InChI=1S/C18H16F3N3O4S/c1-7-11(8-5-6-8)12(14-23-17(24-28-14)18(19,20)21)15(29-7)22-13(25)9-3-2-4-10(9)16(26)27/h8H,2-6H2,1H3,(H,22,25)(H,26,27)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid
WDE
WDE
表記:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
組成式:C18 H16 N2 O3 S
SMILES:O=C(O)CCSC(Nc1ccccc1)=C1/c2ccccc2NC1=O
InChi:InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic acid
WDI
WDI
表記:(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
組成式:C13 H11 F3 O2
SMILES:FC(F)(F)c1ccc(cc1)C1CC(O)=CC(=O)C1
InChi:InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m0/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S)-5-hydroxy-4'-(trifluoromethyl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
UO3
UO3
表記:4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol
組成式:C15 H21 N4 O S2
SMILES:CCCCCCSc1nc(O)[n](Cc2cccnc2)c(S)n1
InChi:InChI=1S/C15H21N4OS2/c1-2-3-4-5-9-22-13-17-14(20)19(15(21)18-13)11-12-7-6-8-16-10-12/h6-8,10H,2-5,9,11H2,1H3,(H2,17,18,20,21)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol
WDO
WDO
表記:1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene
組成式:C12 H10 Cl O3 S
SMILES:Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1
InChi:InChI=1S/C12H10ClO3S/c13-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17(14)15/h1-8,14-15H/q+1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[4-(4-chlorophenoxy)phenyl](dihydroxy)sulfanium
S8X
S8X
表記:5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
組成式:C15 H16 N4 S
SMILES:Cc1ccc(C)n1n1c(nnc1S)Cc1ccccc1
InChi:InChI=1S/C15H16N4S/c1-11-8-9-12(2)18(11)19-14(16-17-15(19)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,20)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
XB8
XB8
表記:~{N}-[3-(2-fluorophenyl)propyl]-~{N}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine
組成式:C28 H32 F N O2
SMILES:COc1cccc(CN(CCCc2ccccc2F)C3CCC3)c1OCc4ccccc4
InChi:InChI=1S/C28H32FNO2/c1-31-27-18-7-13-24(28(27)32-21-22-10-3-2-4-11-22)20-30(25-15-8-16-25)19-9-14-23-12-5-6-17-26(23)29/h2-7,10-13,17-18,25H,8-9,14-16,19-21H2,1H3
定義日:2023-02-06
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:~{N}-[3-(2-fluorophenyl)propyl]-~{N}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine
UOF
UOF
表記:1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
組成式:C18 H16 Cl2 N2 O3
SMILES:OC(=O)C1CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1c1ccccc1
InChi:InChI=1S/C18H16Cl2N2O3/c19-12-9-13(20)16(11-5-2-1-3-6-11)14(10-12)21-18(25)22-8-4-7-15(22)17(23)24/h1-3,5-6,9-10,15H,4,7-8H2,(H,21,25)(H,23,24)/t15-/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
LQX
LQX
表記:1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
組成式:C23 H26 N6 O4 S2
SMILES:Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
InChi:InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3
定義日:2022-07-11
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[(2,5-dimethylpyrazol-3-yl)methyl]-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
WE2
WE2
表記:6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
組成式:C14 H14 F5 N O4
SMILES:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)O)C(=O)OC)C(F)F
InChi:InChI=1S/C14H14F5NO4/c1-5(2)4-6-7(13(23)24-3)9(11(15)16)20-10(14(17,18)19)8(6)12(21)22/h5,11H,4H2,1-3H3,(H,21,22)
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:6-(difluoromethyl)-5-(methoxycarbonyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
VIY
VIY
表記:(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
組成式:C20 H20 Cl N O4
SMILES:Clc1cccc(c1)C(=O)NC1CC(Oc2ccccc2)CCC1C(=O)O
InChi:InChI=1S/C20H20ClNO4/c21-14-6-4-5-13(11-14)19(23)22-18-12-16(9-10-17(18)20(24)25)26-15-7-2-1-3-8-15/h1-8,11,16-18H,9-10,12H2,(H,22,23)(H,24,25)/t16-,17-,18+/m1/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1R,2S,4R)-2-(3-chlorobenzamido)-4-phenoxycyclohexane-1-carboxylic acid
OM6
OM6
表記:(2S)-2-cyclohexyl-6-hydroxy-1-benzofuran-3(2H)-one
組成式:C14 H16 O3
SMILES:Oc1ccc2c(c1)OC(C2=O)C1CCCCC1
InChi:InChI=1S/C14H16O3/c15-10-6-7-11-12(8-10)17-14(13(11)16)9-4-2-1-3-5-9/h6-9,14-15H,1-5H2/t14-/m0/s1
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2S)-2-cyclohexyl-6-hydroxy-1-benzofuran-3(2H)-one
WE6
WE6
表記:1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
組成式:C19 H22 N4 O4 S
SMILES:O=C(O)C1CCCN1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1
InChi:InChI=1S/C19H22N4O4S/c24-18(25)12-5-3-9-23(12)19(26)21-17-14(11-4-1-2-6-13(11)28-17)16-20-15(22-27-16)10-7-8-10/h10,12H,1-9H2,(H,21,26)(H,24,25)/t12-/m1/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-D-proline
VJ3
VJ3
表記:1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
組成式:C18 H18 N2 O3
SMILES:OC(=O)C1CCCN1C(=O)Nc1ccccc1c1ccccc1
InChi:InChI=1S/C18H18N2O3/c21-17(22)16-11-6-12-20(16)18(23)19-15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,19,23)(H,21,22)/t16-/m0/s1
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[([1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
UOR
UOR
表記:2-chloro-5-(1H-pyrrol-1-yl)benzoic acid
組成式:C11 H8 Cl N O2
SMILES:O=C(O)c1cc(ccc1Cl)n1cccc1
InChi:InChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-chloro-5-(1H-pyrrol-1-yl)benzoic acid
WEA
WEA
表記:(1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid
組成式:C14 H18 O3
SMILES:O=C(O)C1CCCCC1COc1ccccc1
InChi:InChI=1S/C14H18O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)/t11-,13-/m0/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1S,2R)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid
WED
WED
表記:{(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid
組成式:C15 H19 Cl O3
SMILES:OC1(CC(=O)O)CCCCC1Cc1ccccc1Cl
InChi:InChI=1S/C15H19ClO3/c16-13-7-2-1-5-11(13)9-12-6-3-4-8-15(12,19)10-14(17)18/h1-2,5,7,12,19H,3-4,6,8-10H2,(H,17,18)/t12-,15+/m0/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:{(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid
UB8
UB8
表記:(3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid
組成式:C15 H8 Cl3 N O2
SMILES:Clc1ccccc1c1c2cc(Cl)c(Cl)cc2[NH]c1C(=O)O
InChi:InChI=1S/C15H8Cl3NO2/c16-9-4-2-1-3-7(9)13-8-5-10(17)11(18)6-12(8)19-14(13)15(20)21/h1-6,19H,(H,20,21)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid
WEI
WEI
表記:thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C6 H6 N4 S
SMILES:Nc1nc(N)nc2sccc12
InChi:InChI=1S/C6H6N4S/c7-4-3-1-2-11-5(3)10-6(8)9-4/h1-2H,(H4,7,8,9,10)
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:thieno[2,3-d]pyrimidine-2,4-diamine
WEN
WEN
表記:[5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid
組成式:C13 H19 N O3
SMILES:O=C(O)Cc1nc(oc1C)C1(C)CCCCC1
InChi:InChI=1S/C13H19NO3/c1-9-10(8-11(15)16)14-12(17-9)13(2)6-4-3-5-7-13/h3-8H2,1-2H3,(H,15,16)
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid
WER
WER
表記:(3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
組成式:C21 H22 N6 S
SMILES:Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1)c1ccccc1
InChi:InChI=1S/C21H22N6S/c1-13(2)27(4)21-18(20-23-25-26-24-20)16(15-8-6-5-7-9-15)12-17(22-21)19-14(3)10-11-28-19/h5-13H,1-4H3,(H,23,24,25,26)
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
WF6
WF6
表記:5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
組成式:C12 H14 Cl N3 O S
SMILES:Sc1nnc(COc2ccccc2Cl)n1C(C)C
InChi:InChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18)
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-[(2-chlorophenoxy)methyl]-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
PV6
PV6
表記:2-sulfanylbenzamide
組成式:C7 H7 N O S
SMILES:O=C(N)c1ccccc1S
InChi:InChI=1S/C7H7NOS/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H2,8,9)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-sulfanylbenzamide
WFC
WFC
表記:(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
組成式:C13 H12 Cl N O3
SMILES:O=C(O)C1CC2C(C1)ON=C2c1ccc(Cl)cc1
InChi:InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12-10-5-8(13(16)17)6-11(10)18-15-12/h1-4,8,10-11H,5-6H2,(H,16,17)/t8-,10-,11+/m1/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid
WFK
WFK
表記:(1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid
組成式:C13 H13 Cl O4
SMILES:O=C(C1CC(CC1O)C(=O)O)c1ccc(Cl)cc1
InChi:InChI=1S/C13H13ClO4/c14-9-3-1-7(2-4-9)12(16)10-5-8(13(17)18)6-11(10)15/h1-4,8,10-11,15H,5-6H2,(H,17,18)/t8-,10-,11+/m1/s1
定義日:2023-05-12
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1R,3R,4S)-3-(4-chlorobenzoyl)-4-hydroxycyclopentane-1-carboxylic acid

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件を2024-10-16に公開中

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