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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
O6Q
O6Q
表記:5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
組成式:C9 H8 Cl2 N2 O3 S
SMILES:O=C1CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
InChi:InChI=1S/C9H8Cl2N2O3S/c10-7-2-1-6(3-8(7)11)4-13-5-9(14)12-17(13,15)16/h1-3H,4-5H2,(H,12,14)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
WQH
WQH
表記:5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole
組成式:C15 H14 N4 O
SMILES:Cc1ccc(cc1Oc1ccccc1)Cc1nnn[NH]1
InChi:InChI=1S/C15H14N4O/c1-11-7-8-12(10-15-16-18-19-17-15)9-14(11)20-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,17,18,19)
定義日:2023-05-15
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole
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
WQL
WQL
表記:(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
組成式:C18 H22 N2 O4
SMILES:CC(C)C1(CC=C)C(=O)N(Cc2ccc(OC)cc2)C(=O)NC1=O
InChi:InChI=1S/C18H22N2O4/c1-5-10-18(12(2)3)15(21)19-17(23)20(16(18)22)11-13-6-8-14(24-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3,(H,19,21,23)/t18-/m0/s1
定義日:2023-05-15
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
VVU
VVU
表記:dirhodium (II) tetraacetate
組成式:C8 H16 O8 Rh2
SMILES:C[CH]1O[Rh++]234O[CH](C)O[Rh++]2(O1)(O[CH](C)O3)O[CH](C)O4
InChi:InChI=1S/4C2H4O2.2Rh/c4*1-2(3)4
別名:Rhodium(II) acetate
定義日:2023-04-12
最終更新日:2023-06-09
公開日:2023-06-14
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
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
XKB
XKB
表記:5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine
組成式:C23 H24 N8 O5
SMILES:Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
InChi:InChI=1S/C23H24N8O5/c24-22-29-20-16(19-25-7-8-30(19)22)28-11-31(20)21-18(33)17(32)15(36-21)10-35-23(34)26-6-5-12-9-27-14-4-2-1-3-13(12)14/h1-4,7-9,11,15,17-18,21,27,32-33H,5-6,10H2,(H2,24,29)(H,26,34)/t15-,17-,18-,21-/m1/s1
別名:[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
定義日:2023-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
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
XKF
XKF
表記:5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine
組成式:C24 H26 N8 O5
SMILES:CNc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
InChi:InChI=1S/C24H26N8O5/c1-25-23-30-21-17(20-26-8-9-31(20)23)29-12-32(21)22-19(34)18(33)16(37-22)11-36-24(35)27-7-6-13-10-28-15-5-3-2-4-14(13)15/h2-5,8-10,12,16,18-19,22,28,33-34H,6-7,11H2,1H3,(H,25,30)(H,27,35)/t16-,18-,19-,22-/m1/s1
別名:[(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
定義日:2023-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
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
XKK
XKK
表記:5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine
組成式:C23 H24 N8 O7 S
SMILES:Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O
InChi:InChI=1S/C23H24N8O7S/c24-23-28-21-17(20-25-7-8-30(20)23)27-11-31(21)22-19(34)18(33)15(38-22)10-37-39(35,36)29-16(32)6-5-12-9-26-14-4-2-1-3-13(12)14/h1-4,7-9,11,15,18-19,22,26,33-34H,5-6,10H2,(H2,24,28)(H,29,32)/t15-,18-,19-,22-/m1/s1
別名:[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
定義日:2023-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
XKO
XKO
表記:5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine
組成式:C24 H26 N8 O7 S
SMILES:CNc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O
InChi:InChI=1S/C24H26N8O7S/c1-25-24-29-22-18(21-26-8-9-31(21)24)28-12-32(22)23-20(35)19(34)16(39-23)11-38-40(36,37)30-17(33)7-6-13-10-27-15-5-3-2-4-14(13)15/h2-5,8-10,12,16,19-20,23,27,34-35H,6-7,11H2,1H3,(H,25,29)(H,30,33)/t16-,19-,20-,23-/m1/s1
別名:[(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
定義日:2023-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
X7I
X7I
表記:[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
組成式:C23 H23 N7 O5
SMILES:O[CH]1[CH](O)[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n4cnc5c6nccn6cnc45
InChi:InChI=1S/C23H23N7O5/c31-18-16(10-34-23(33)25-6-5-13-9-26-15-4-2-1-3-14(13)15)35-22(19(18)32)30-12-27-17-20-24-7-8-29(20)11-28-21(17)30/h1-4,7-9,11-12,16,18-19,22,26,31-32H,5-6,10H2,(H,25,33)/t16-,18-,19-,22-/m1/s1
定義日:2023-06-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
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
KL3
KL3
表記:(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
組成式:C17 H15 Cl O2
SMILES:Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O
InChi:InChI=1S/C17H15ClO2/c18-14-8-6-11(7-9-14)13-5-4-12-2-1-3-15(17(19)20)16(12)10-13/h4-10,15H,1-3H2,(H,19,20)/t15-/m1/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）:(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-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
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
YRQ
YRQ
表記:[(2S)-1-hydroxypropan-2-yl]phosphonic acid
組成式:C3 H9 O4 P
SMILES:CC(CO)P(=O)(O)O
InChi:InChI=1S/C3H9O4P/c1-3(2-4)8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1
定義日:2023-02-17
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(2S)-1-hydroxypropan-2-yl]phosphonic acid
KLX
KLX
表記:(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid
組成式:C20 H21 Cl O4
SMILES:Clc1cccc(c1)OCC1CC(Oc2ccccc2)CCC1C(=O)O
InChi:InChI=1S/C20H21ClO4/c21-15-5-4-8-17(12-15)24-13-14-11-18(9-10-19(14)20(22)23)25-16-6-2-1-3-7-16/h1-8,12,14,18-19H,9-11,13H2,(H,22,23)/t14-,18+,19-/m1/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）:(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid
YS8
YS8
表記:[(1R)-1-hydroxy-2-methylpropyl]phosphonic acid
組成式:C4 H11 O4 P
SMILES:CC(C)C(O)P(=O)(O)O
InChi:InChI=1S/C4H11O4P/c1-3(2)4(5)9(6,7)8/h3-5H,1-2H3,(H2,6,7,8)/t4-/m1/s1
定義日:2023-02-17
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:[(1R)-1-hydroxy-2-methylpropyl]phosphonic acid
O9U
O9U
表記:1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
組成式:C18 H16 Cl N O2
SMILES:Clc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1
InChi:InChI=1S/C18H16ClNO2/c19-15-7-6-14(12-20-9-8-16(21)11-18(20)22)17(10-15)13-4-2-1-3-5-13/h1-7,10-11,21H,8-9,12H2
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
M8I
M8I
表記:3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
組成式:C20 H17 F N2 O3
SMILES:NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1
InChi:InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
US0
US0
表記:4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide
組成式:C16 H17 F2 N5 O2
SMILES:Fc1cc(F)cc(c1)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
InChi:InChI=1S/C16H17F2N5O2/c17-10-5-9(6-11(18)7-10)15(24)22-13-8-20-23-14(13)16(25)21-12-1-3-19-4-2-12/h5-8,12,19H,1-4H2,(H,20,23)(H,21,25)(H,22,24)
定義日:2023-02-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide

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