| U27 | Name: | 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | Formula: | C24 H23 N7 O3 S2 | SMILES: | C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5 | InChi: | InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1 | Definition date: | 2019-10-10 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
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| UEY | Name: | 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Formula: | C19 H17 N5 | SMILES: | c4cccc(CC(c2cc(nc1c2nnn1)N)c3ccccc3)c4 | InChi: | InChI=1S/C19H17N5/c20-17-12-16(18-19(21-17)23-24-22-18)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H3,20,21,22,23,24)/t15-/m1/s1 | Definition date: | 2020-05-14 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
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| UF7 | Name: | 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Formula: | C29 H28 N6 | SMILES: | C3C(c1ccccc1)c2ccccc2C3NCCC(c4ccccc4)c5cc(N)nc6c5nnn6 | InChi: | InChI=1S/C29H28N6/c30-27-18-25(28-29(32-27)34-35-33-28)21(19-9-3-1-4-10-19)15-16-31-26-17-24(20-11-5-2-6-12-20)22-13-7-8-14-23(22)26/h1-14,18,21,24,26,31H,15-17H2,(H3,30,32,33,34,35)/t21-,24+,26+/m1/s1 | Definition date: | 2020-05-14 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
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| UFA | Name: | 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Formula: | C26 H30 N6 | SMILES: | c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5 | InChi: | InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1 | Definition date: | 2020-05-14 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
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| UFD | Name: | 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | Formula: | C28 H32 N6 | SMILES: | c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6 | InChi: | InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1 | Definition date: | 2020-05-14 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
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| V9D | Name: | N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide | Formula: | C8 H8 N2 O4 | SMILES: | C(=O)(NO)c1cccc(c1)C(NO)=O | InChi: | InChI=1S/C8H8N2O4/c11-7(9-13)5-2-1-3-6(4-5)8(12)10-14/h1-4,13-14H,(H,9,11)(H,10,12) | Definition date: | 2020-07-20 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide |
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| V9Y | Name: | N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide | Formula: | C6 H6 N2 O5 | SMILES: | C(=O)(NO)c1ccc(o1)C(=O)NO | InChi: | InChI=1S/C6H6N2O5/c9-5(7-11)3-1-2-4(13-3)6(10)8-12/h1-2,11-12H,(H,7,9)(H,8,10) | Definition date: | 2020-07-21 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide |
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| VD8 | Name: | 3,5-di~{tert}-butylbenzenesulfonamide | Formula: | C14 H23 N O2 S | SMILES: | CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C | InChi: | InChI=1S/C14H23NO2S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)18(15,16)17/h7-9H,1-6H3,(H2,15,16,17) | Definition date: | 2019-10-17 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 3,5-di~{tert}-butylbenzenesulfonamide |
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| MHK | Name: | naphthalene-1-sulfonamide | Formula: | C10 H9 N O2 S | SMILES: | N[S](=O)(=O)c1cccc2ccccc12 | InChi: | InChI=1S/C10H9NO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13) | Definition date: | 2019-10-15 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | naphthalene-1-sulfonamide |
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| MJ2 | Name: | 3,5-dimethylbenzenesulfonamide | Formula: | C8 H11 N O2 S | SMILES: | Cc1cc(C)cc(c1)[S](N)(=O)=O | InChi: | InChI=1S/C8H11NO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3,(H2,9,10,11) | Definition date: | 2019-10-15 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 3,5-dimethylbenzenesulfonamide |
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| MJB | Name: | 2-piperazin-1-ylethanol | Formula: | C6 H14 N2 O | SMILES: | OCCN1CCNCC1 | InChi: | InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2 | Definition date: | 2019-10-15 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 2-piperazin-1-ylethanol |
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| MJT | Name: | anthracene-9-sulfonamide | Formula: | C14 H11 N O2 S | SMILES: | N[S](=O)(=O)c1c2ccccc2cc3ccccc13 | InChi: | InChI=1S/C14H11NO2S/c15-18(16,17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H2,15,16,17) | Definition date: | 2019-10-16 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | anthracene-9-sulfonamide |
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| MKQ | Name: | 3,5-diphenylbenzenesulfonamide | Formula: | C18 H15 N O2 S | SMILES: | N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3 | InChi: | InChI=1S/C18H15NO2S/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H2,19,20,21) | Definition date: | 2019-10-17 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 3,5-diphenylbenzenesulfonamide |
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| MUE | Name: | naphthalene-2-sulfonamide | Formula: | C10 H9 N O2 S | SMILES: | N[S](=O)(=O)c1ccc2ccccc2c1 | InChi: | InChI=1S/C10H9NO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13) | Definition date: | 2019-10-24 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | naphthalene-2-sulfonamide |
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| E4L | Name: | ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate | Formula: | C18 H26 O5 | SMILES: | CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC | InChi: | InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3 | Synonyms: | ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate | Definition date: | 2019-10-10 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | ethyl 2-[2-octanoyl-3,5-bis(oxidanyl)phenyl]ethanoate |
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| ED3 | Name: | 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione | Formula: | C22 H19 Cl N4 O4 | SMILES: | Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4Cl | InChi: | InChI=1S/C22H19ClN4O4/c1-11-13(19(28)18-12(2)24-26(4)20(18)29)9-10-16-17(11)21(30)27(22(31)25(16)3)15-8-6-5-7-14(15)23/h5-10,29H,1-4H3 | Definition date: | 2019-12-11 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 3-(2-chlorophenyl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione |
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| OHZ | Name: | 1-(3-Chloro-5-trifluoromethoxy-phenyl)-3-[2-(2-hydroxy-ethyl)-phenyl]-urea | Formula: | C16 H14 Cl F3 N2 O3 | SMILES: | OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2 | InChi: | InChI=1S/C16H14ClF3N2O3/c17-11-7-12(9-13(8-11)25-16(18,19)20)21-15(24)22-14-4-2-1-3-10(14)5-6-23/h1-4,7-9,23H,5-6H2,(H2,21,22,24) | Synonyms: | 1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea | Definition date: | 2020-03-13 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea |
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| F56 | Name: | 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one | Formula: | C15 H21 N O3 | SMILES: | CC=CC[CH](C)C[CH](C)C(=O)C1=C(O)C=CNC1=O | InChi: | InChI=1S/C15H21NO3/c1-4-5-6-10(2)9-11(3)14(18)13-12(17)7-8-16-15(13)19/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,16,17,19)/b5-4+/t10-,11-/m0/s1 | Definition date: | 2020-03-31 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 3-[(~{E},2~{S},4~{S})-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1~{H}-pyridin-2-one |
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| F5F | Name: | 3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one | Formula: | C15 H21 N O2 | SMILES: | C[CH]1C[CH](C)[CH]([CH](C1)C=C)C2=C(O)C=CNC2=O | InChi: | InChI=1S/C15H21NO2/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16-15(14)18/h4-6,9-11,13H,1,7-8H2,2-3H3,(H2,16,17,18)/t9-,10+,11-,13-/m1/s1 | Definition date: | 2020-03-31 | Last modified: | 2020-10-09 | Release date: | 2020-10-14 | Identifier: | 3-[(1~{R},2~{S},4~{R},6~{S})-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1~{H}-pyridin-2-one |
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| GQU | Name: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide | Formula: | C24 H29 F2 N3 O4 | SMILES: | Fc1cc(F)cc(CCC(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1 | InChi: | InChI=1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,19-,20-,22-/m0/s1 | Definition date: | 2020-09-23 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide |
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| OOW | Name: | {[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-4-(2-oxopropyl)-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid | Formula: | C10 H19 N O13 P2 | SMILES: | CC(=O)N[CH]1[CH](O[CH](CO[P](O)(O)=O)[CH](O)[CH]1OC(C)=O)O[P](O)(O)=O | InChi: | InChI=1S/C10H19NO13P2/c1-4(12)11-7-9(22-5(2)13)8(14)6(3-21-25(15,16)17)23-10(7)24-26(18,19)20/h6-10,14H,3H2,1-2H3,(H,11,12)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1 | Definition date: | 2020-03-25 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | [(2~{R},3~{S},4~{R},5~{S},6~{R})-3-acetamido-5-oxidanyl-2-phosphonooxy-6-(phosphonooxymethyl)oxan-4-yl] ethanoate |
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| QL4 | Name: | (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid | Formula: | C19 H23 N2 O8 P | SMILES: | N(=C/c1c(c(ncc1COP(O)(O)=O)C)O)C(COc2ccccc2)CCC(=O)O | InChi: | InChI=1S/C19H23N2O8P/c1-13-19(24)17(14(9-20-13)11-29-30(25,26)27)10-21-15(7-8-18(22)23)12-28-16-5-3-2-4-6-16/h2-6,9-10,15,24H,7-8,11-12H2,1H3,(H,22,23)(H2,25,26,27)/b21-10+/t15-/m0/s1 | Definition date: | 2019-11-12 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid |
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| QPM | Name: | 4-amino-2,2,6,6-tetramethylpiperidin-1-ol | Formula: | C9 H19 N2 O | SMILES: | N1([O-])C(C)(C)CC(CC1(C)C)N | InChi: | InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1 | Synonyms: | 4-Amino-TEMPO | Definition date: | 2019-12-06 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 4-amino-2,2,6,6-tetramethylpiperidin-1-olate |
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| QQN | Name: | [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone | Formula: | C22 H24 Cl N3 O4 | SMILES: | COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4CC[CH](O)[CH](C)C4 | InChi: | InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-17(13)27)21(28)15-9-18(29-2)20-19(10-15)30-22(25-20)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,17,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,17-/m1/s1 | Definition date: | 2020-07-24 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone |
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| QT8 | Name: | 3-oxidanylidenepentanoic acid | Formula: | C5 H8 O3 | SMILES: | CCC(=O)CC(O)=O | InChi: | InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8) | Synonyms: | 3-oxovalerate | Definition date: | 2020-08-05 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | 3-oxidanylidenepentanoic acid |
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