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QN6
QN6
表記:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
組成式:C21 H25 N5
SMILES:CC(C)Cc1c(c(nc2CCCCCc21)c1ccccc1)c1nnn[NH]1
InChi:InChI=1S/C21H25N5/c1-14(2)13-17-16-11-7-4-8-12-18(16)22-20(15-9-5-3-6-10-15)19(17)21-23-25-26-24-21/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,23,24,25,26)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
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
QX0
QX0
表記:2-(3-cyanoanilino)benzoic acid
組成式:C14 H10 N2 O2
SMILES:O=C(O)c1ccccc1Nc1cccc(C#N)c1
InChi:InChI=1S/C14H10N2O2/c15-9-10-4-3-5-11(8-10)16-13-7-2-1-6-12(13)14(17)18/h1-8,16H,(H,17,18)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-(3-cyanoanilino)benzoic acid
QYP
QYP
表記:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
組成式:C16 H20 Br N O3
SMILES:O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC
InChi:InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/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）:(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
QZI
QZI
表記:2-methyl-2-(pentachlorophenoxy)propanoic acid
組成式:C10 H7 Cl5 O3
SMILES:Clc1c(OC(C)(C)C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
InChi:InChI=1S/C10H7Cl5O3/c1-10(2,9(16)17)18-8-6(14)4(12)3(11)5(13)7(8)15/h1-2H3,(H,16,17)
定義日:2023-05-08
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:2-methyl-2-(pentachlorophenoxy)propanoic acid
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
IQH
IQH
表記:2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
組成式:C12 H10 Cl N O2 S
SMILES:O=C(O)c1csc(CCc2cc(Cl)ccc2)n1
InChi:InChI=1S/C12H10ClNO2S/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)
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-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
IUT
IUT
表記:(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
組成式:C22 H23 N O2
SMILES:O=C(O)C1CCC(CC1)c1c2ccccc2n(C)c1c1ccccc1
InChi:InChI=1S/C22H23NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-10,15,17H,11-14H2,1H3,(H,24,25)/t15-,17+
定義日:2023-05-05
最終更新日:2023-06-09
公開日:2023-06-14
識別子（ID）:(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
IWI
IWI
表記:2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
組成式:C11 H8 Cl N O2 S
SMILES:O=C(O)c1csc(Cc2cc(Cl)ccc2)n1
InChi:InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
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-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
R80
R80
表記:(5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione
組成式:C11 H12 Cl2 N2 O3 S
SMILES:O=C1CC(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
InChi:InChI=1S/C11H12Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,16)/t7-/m0/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）:(5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione
R9C
R9C
表記:[(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
組成式:C22 H23 N O2
SMILES:O=C(O)CC1CCCc2c3cc(C)ccc3n(Cc3ccccc3)c21
InChi:InChI=1S/C22H23NO2/c1-15-10-11-20-19(12-15)18-9-5-8-17(13-21(24)25)22(18)23(20)14-16-6-3-2-4-7-16/h2-4,6-7,10-12,17H,5,8-9,13-14H2,1H3,(H,24,25)/t17-/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)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
R9O
R9O
表記:2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
組成式:C11 H8 Cl N O3 S
SMILES:O=C(O)c1csc(COc2ccccc2Cl)n1
InChi:InChI=1S/C11H8ClNO3S/c12-7-3-1-2-4-9(7)16-5-10-13-8(6-17-10)11(14)15/h1-4,6H,5H2,(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-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
RG6
RG6
表記:2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol
組成式:C8 H3 Cl F6 O S2
SMILES:Oc1c(SC(F)(F)F)cc(cc1Cl)SC(F)(F)F
InChi:InChI=1S/C8H3ClF6OS2/c9-4-1-3(17-7(10,11)12)2-5(6(4)16)18-8(13,14)15/h1-2,16H
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-4,6-bis[(trifluoromethyl)sulfanyl]phenol
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
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
YZI
YZI
表記:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
組成式:C19 H27 Cl F N5 O2
SMILES:O=C(N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
ZNF
ZNF
表記:(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
組成式:C20 H28 Cl F N4 O2
SMILES:CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1
定義日:2023-03-17
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Z1I
Z1I
表記:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
組成式:C21 H31 Cl F N5 O2
SMILES:CC1CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Z1Z
Z1Z
表記:(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
組成式:C20 H27 Cl F N5 O4
SMILES:O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)CN
InChi:InChI=1S/C20H27ClFN5O4/c21-16-2-1-15(8-17(16)22)24-19(30)14-7-13(12-28)10-27(11-14)20(31)26-5-3-25(4-6-26)18(29)9-23/h1-2,8,13-14,28H,3-7,9-12,23H2,(H,24,30)/t13-,14+/m1/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Z2O
Z2O
表記:{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
組成式:C20 H26 Cl F N4 O5
SMILES:OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
Z3F
Z3F
表記:(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
組成式:C18 H24 Cl F N4 O2
SMILES:O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1
定義日:2023-03-06
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
VSU
VSU
表記:tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7
組成式:C24 H30 N3 O13 V3
SMILES:O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C
InChi:InChI=1S/3C8H11NO2.H2O.6O.3V/c3*1-3-6-8(11)7(10)4-5-9(6)2
定義日:2023-03-31
最終更新日:2023-06-02
公開日:2023-06-07
WS0
WS0
表記:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
組成式:C22 H26 N4 O3
SMILES:O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
InChi:InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
定義日:2022-10-17
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
VTU
VTU
表記:bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2
組成式:C16 H20 N2 O6 V
SMILES:CCC1=C2O[V+4]3(=O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C
InChi:InChI=1S/2C8H11NO2.2O.V/c2*1-3-6-8(11)7(10)4-5-9(6)2
別名:2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide
定義日:2023-03-31
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide

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件を2024-07-10に公開中

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