| Q4X | Name: | 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid | Formula: | C20 H19 F2 N3 O5 S | SMILES: | O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1 | InChi: | InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)12-8-29-6-4-10(12)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28) | Definition date: | 2023-05-05 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid |
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| Q6I | Name: | (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone | Formula: | C18 H17 Br N2 O S | SMILES: | O=C(N1CCCCSC1=N/c1ccccc1)c1cccc(Br)c1 | InChi: | InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18- | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone |
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| QBX | Name: | {[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid | Formula: | 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 | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | {[(10R)-2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]sulfanyl}acetic acid |
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| QD3 | Name: | 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid | Formula: | 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) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid |
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| QD6 | Name: | (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 | Formula: | 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 | Definition date: | 2022-06-07 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (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 |
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| QG0 | Name: | 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol | Formula: | C11 H13 Cl N4 S | SMILES: | Sc1nnc(CNc2ccccc2Cl)n1CC | InChi: | InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol |
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| QJD | Name: | [6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid | Formula: | C19 H21 N O2 | SMILES: | O=C(O)Cc1cc(c(cc1)N1CCCCC1)c1ccccc1 | InChi: | InChI=1S/C19H21NO2/c21-19(22)14-15-9-10-18(20-11-5-2-6-12-20)17(13-15)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,21,22) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | [6-(piperidin-1-yl)[1,1'-biphenyl]-3-yl]acetic acid |
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| QJQ | Name: | 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid | Formula: | C20 H20 F2 N2 O3 S2 | SMILES: | O=C(O)C=1CCCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(C)cs1 | InChi: | InChI=1S/C20H20F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9H,2-8H2,1H3,(H,24,25)(H,26,27) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid |
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| QJX | Name: | (3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine | Formula: | C20 H25 N7 | SMILES: | CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]1)c1ccncc1 | InChi: | InChI=1S/C20H25N7/c1-3-27(4-2)20-18(19-23-25-26-24-19)17(14-10-12-21-13-11-14)15-8-6-5-7-9-16(15)22-20/h10-13H,3-9H2,1-2H3,(H,23,24,25,26) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine |
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| QLL | Name: | 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol | Formula: | C20 H18 N4 O2 S2 | SMILES: | Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21 | InChi: | InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol |
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| QN6 | Name: | (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine | Formula: | 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) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (3M)-4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine |
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| QR7 | Name: | 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 | Formula: | 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) | Definition date: | 2022-11-11 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 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 |
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| QX0 | Name: | 2-(3-cyanoanilino)benzoic acid | Formula: | 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) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 2-(3-cyanoanilino)benzoic acid |
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| QYP | Name: | (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid | Formula: | 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 | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid |
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| QZI | Name: | 2-methyl-2-(pentachlorophenoxy)propanoic acid | Formula: | 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) | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 2-methyl-2-(pentachlorophenoxy)propanoic acid |
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| R80 | Name: | (5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione | Formula: | 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 | Definition date: | 2023-05-08 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione |
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| R9C | Name: | [(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid | Formula: | 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 | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | [(1S)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid |
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| R9O | Name: | 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid | Formula: | 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) | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid |
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| RG6 | Name: | 2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol | Formula: | 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 | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol |
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| RI4 | Name: | (3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine | Formula: | 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 | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (3P)-2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine |
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| RJM | Name: | (1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid | Formula: | 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 | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (1S,3R)-3-[([1,1'-biphenyl]-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid |
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| S4I | Name: | (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione | Formula: | C11 H10 Cl N O3 | SMILES: | Clc1ccc(CN2CC(=O)C(O)C2=O)cc1 | InChi: | InChI=1S/C11H10ClNO3/c12-8-3-1-7(2-4-8)5-13-6-9(14)10(15)11(13)16/h1-4,10,15H,5-6H2/t10-/m0/s1 | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (3S)-1-[(4-chlorophenyl)methyl]-3-hydroxypyrrolidine-2,4-dione |
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| S5Q | Name: | FeFe cofactor | Formula: | C Fe8 S9 | SMILES: | S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57 | InChi: | InChI=1S/C.8Fe.9S/q+2 | Definition date: | 2022-12-13 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 |
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| S8X | Name: | 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol | Formula: | 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) | Definition date: | 2023-05-09 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol |
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| SGO | Name: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid | Formula: | C22 H25 N O3 | SMILES: | Cc1ccc(cc1)[CH](CC(O)=O)NC(=O)Cc2ccc3CCCCc3c2 | InChi: | InChI=1S/C22H25NO3/c1-15-6-9-18(10-7-15)20(14-22(25)26)23-21(24)13-16-8-11-17-4-2-3-5-19(17)12-16/h6-12,20H,2-5,13-14H2,1H3,(H,23,24)(H,25,26)/t20-/m0/s1 | Definition date: | 2023-04-12 | Last modified: | 2023-06-09 | Release date: | 2023-06-14 | Identifier: | (3~{S})-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid |
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