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RI4
RI4
表記:(3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
組成式:C21 H23 N5 O
SMILES:C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c2c1ccccc1
InChi:InChI=1S/C21H23N5O/c1-3-8-14(9-4-1)18-15-10-5-2-6-11-16(15)22-20(17-12-7-13-27-17)19(18)21-23-25-26-24-21/h1,3-4,8-9,17H,2,5-7,10-13H2,(H,23,24,25,26)/t17-/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）:(3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
LE5
LE5
表記:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C18 H14 Cl N5 O
SMILES:Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
InChi:InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
N1I
N1I
表記:3-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid
組成式:C10 H8 Cl2 N4 O2
SMILES:OC(=O)CCn1nc(nn1)c1cc(Cl)cc(Cl)c1
InChi:InChI=1S/C10H8Cl2N4O2/c11-7-3-6(4-8(12)5-7)10-13-15-16(14-10)2-1-9(17)18/h3-5H,1-2H2,(H,17,18)
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-[5-(3,5-dichlorophenyl)-2H-tetrazol-2-yl]propanoic acid
TK6
TK6
表記:(5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic acid
組成式:C14 H18 O2
SMILES:O=C(O)Cc1cc2CCCCCCc2cc1
InChi:InChI=1S/C14H18O2/c15-14(16)10-11-7-8-12-5-3-1-2-4-6-13(12)9-11/h7-9H,1-6,10H2,(H,15,16)
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-yl)acetic 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
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
QBX
QBX
表記:{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
組成式:C16 H13 Cl O2 S2
SMILES:O=C(O)CSC1Cc2cc(Cl)ccc2Sc2ccccc12
InChi:InChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/t15-/m1/s1
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:{[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid
TZJ
TZJ
表記:N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide
組成式:C10 H5 Cl2 N3 O2 S3
SMILES:Clc1cc(c(Cl)s1)S(=O)(=O)Nc1cccc2nsnc12
InChi:InChI=1S/C10H5Cl2N3O2S3/c11-8-4-7(10(12)18-8)20(16,17)15-6-3-1-2-5-9(6)14-19-13-5/h1-4,15H
定義日:2023-05-09
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide
QR7
QR7
表記:10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
組成式:C24 H28 N8 O2
SMILES:CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23
InChi:InChI=1S/C24H28N8O2/c1-16-17-13-30(2)9-11-34-10-8-25-23(33)20-15-31(3)21-5-4-18(12-19(20)21)27-24-26-7-6-22(28-24)32(14-17)29-16/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,33)(H,26,27,28)
定義日:2022-11-11
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
RJM
RJM
表記:(1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
組成式:C19 H19 N O3
SMILES:O=C(Nc1ccccc1c1ccccc1)C1C(C(O)=O)C1(C)C
InChi:InChI=1S/C19H19NO3/c1-19(2)15(16(19)18(22)23)17(21)20-14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16H,1-2H3,(H,20,21)(H,22,23)/t15-,16+/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）:(1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
TZU
TZU
表記:(3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
組成式:C17 H16 O5
SMILES:O=C1OC2C(Cc3ccccc32)C1COC1C=C(C)C(=O)O1
InChi:InChI=1S/C17H16O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,12-15H,7-8H2,1H3/t12-,13+,14-,15-/m1/s1
別名:GR24
定義日:2022-07-29
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3R,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methyl)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-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
QD3
QD3
表記:4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid
組成式:C13 H17 F3 N2 O2
SMILES:FC(F)(F)c1nn(CCCC(=O)O)c2CCCCCc12
InChi:InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid
QD6
QD6
表記:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
組成式:C26 H29 Cl N4 O3
SMILES:Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1
InChi:InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1
定義日:2022-06-07
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
K7C
K7C
表記:(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
組成式:C25 H30 F N5 O
SMILES:Fc1ccc(cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c1nnn[NH]1
InChi:InChI=1S/C25H30FN5O/c1-16-20(17-9-11-19(26)12-10-17)21(24-28-30-31-29-24)23(25(15-32-2)13-5-6-14-25)27-22(16)18-7-3-4-8-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,28,29,30,31)
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
D1E
D1E
表記:(4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
組成式:C26 H28 F2 N4 O2
SMILES:Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21
InChi:InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1
定義日:2021-11-24
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
DVU
DVU
表記:~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
組成式:C31 H31 Cl N6 O4
SMILES:Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6
InChi:InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39)
定義日:2022-04-16
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide
EX6
EX6
表記:3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
組成式:C27 H28 Cl2 N2 O4
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1
InChi:InChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1
定義日:2021-12-14
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
EXZ
EXZ
表記:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
組成式:C28 H29 Cl2 N O4
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2C)C(=O)O)C1c1ccccc1
InChi:InChI=1S/C28H29Cl2NO4/c1-18-12-20(28(33)34)9-10-21(18)16-31-11-5-8-25(27(31)19-6-3-2-4-7-19)35-26(17-32)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27,32H,5,8,11,16-17H2,1H3,(H,33,34)/t25-,26+,27-/m0/s1
定義日:2021-12-14
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
EZJ
EZJ
表記:(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
組成式:C27 H27 Cl2 N3 O2
SMILES:Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3ccccc3n2)C1c1ccccc1
InChi:InChI=1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/t24-,25-,27-/m0/s1
定義日:2021-12-14
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
GFS
GFS
表記:2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid
組成式:C24 H16 O3 S2
SMILES:O=C(O)c1ccccc1C(=O)C1c2ccccc2SC1c1csc2ccccc21
InChi:InChI=1S/C24H16O3S2/c25-22(15-8-1-2-9-16(15)24(26)27)21-17-10-4-6-12-20(17)29-23(21)18-13-28-19-11-5-3-7-14(18)19/h1-13,21,23H,(H,26,27)/t21-,23-/m1/s1
定義日:2023-04-27
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid
IAH
IAH
表記:3-[[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1H-pyridin-2-one
組成式:C23 H25 N O4
SMILES:C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C(O)C(=CNC3=O)c4ccc(O)cc4
InChi:InChI=1S/C23H25NO4/c1-13-6-7-14-4-2-3-5-17(14)19(13)22(27)20-21(26)18(12-24-23(20)28)15-8-10-16(25)11-9-15/h6-14,17,19,25H,2-5H2,1H3,(H2,24,26,28)/t13-,14+,17-,19-/m1/s1
定義日:2022-06-23
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:3-[[(1~{R},2~{R},4~{a}~{S},8~{a}~{R})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1~{H}-pyridin-2-one
IIM
IIM
表記:4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine
組成式:C21 H16 F N3 O S
SMILES:C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
InChi:InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1
定義日:2022-03-22
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1~{H}-imidazol-5-yl]pyridine
IKQ
IKQ
表記:(6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one
組成式:C19 H22 O3
SMILES:O=C1C=C(O)CC(/C=C/C2CCCCC2c2ccccc2)O1
InChi:InChI=1S/C19H22O3/c20-16-12-17(22-19(21)13-16)11-10-15-8-4-5-9-18(15)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,15,17-18,20H,4-5,8-9,12H2/b11-10+/t15-,17+,18-/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）:(6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one
IOV
IOV
表記:(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
組成式:C17 H22 N2 O6 S
SMILES:O=C(Nc1sc(c(C)c1C(=O)OCC)C(N)=O)C1CCCCC1C(=O)O
InChi:InChI=1S/C17H22N2O6S/c1-3-25-17(24)11-8(2)12(13(18)20)26-15(11)19-14(21)9-6-4-5-7-10(9)16(22)23/h9-10H,3-7H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t9-,10+/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）:(1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

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件を2024-10-16に公開中

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