| JT8 | Name: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione | Formula: | C33 H48 N4 O4 | SMILES: | O[CH]1CC(=O)N[CH](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH]1Cc3ccccc3 | InChi: | InChI=1S/C33H48N4O4/c38-30-25-32(40)37-29(24-27-19-14-16-21-34-27)33(41)35-22-15-9-7-5-3-1-2-4-6-8-13-20-31(39)36-28(30)23-26-17-11-10-12-18-26/h10-12,14,16-19,21,28-30,38H,1-9,13,15,20,22-25H2,(H,35,41)(H,36,39)(H,37,40)/t28-,29-,30-/m0/s1 | Definition date: | 2019-03-26 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione |
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| LXH | Name: | methyl (2~{S})-2-phenylpropanoate | Formula: | C10 H12 O2 | SMILES: | COC(=O)[CH](C)c1ccccc1 | InChi: | InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1 | Definition date: | 2019-09-27 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | methyl (2~{S})-2-phenylpropanoate |
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| LY8 | Name: | methyl (2~{R})-2-phenylpropanoate | Formula: | C10 H12 O2 | SMILES: | COC(=O)[CH](C)c1ccccc1 | InChi: | InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1 | Definition date: | 2019-09-27 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | methyl (2~{R})-2-phenylpropanoate |
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| OPW | Name: | ~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide | Formula: | C15 H13 N3 O2 S | SMILES: | COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3 | InChi: | InChI=1S/C15H13N3O2S/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15/h3-8H,1-2H3,(H,17,19) | Definition date: | 2020-03-26 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | ~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide |
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| OQT | Name: | 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide | Formula: | C16 H13 F3 N2 O2 S | SMILES: | N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23 | InChi: | InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1 | Synonyms: | 2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide | Definition date: | 2020-03-30 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide |
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| OQW | Name: | 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide | Formula: | C14 H19 F3 N2 O2 S | SMILES: | N[S](=O)(=O)c1c(F)c(F)cc(F)c1NC2CCCCCCC2 | InChi: | InChI=1S/C14H19F3N2O2S/c15-10-8-11(16)13(14(12(10)17)22(18,20)21)19-9-6-4-2-1-3-5-7-9/h8-9,19H,1-7H2,(H2,18,20,21) | Synonyms: | 2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide | Definition date: | 2020-03-30 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 2-(cyclooctylamino)-3,5,6-tris(fluoranyl)benzenesulfonamide |
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| Q7B | Name: | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid | Formula: | C18 H18 O2 | SMILES: | Cc1ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1 | InChi: | InChI=1S/C18H18O2/c1-13-7-9-14(10-8-13)11-18(17(19)20)12-16(18)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)/t16-,18+/m0/s1 | Definition date: | 2020-05-26 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid |
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| Q9Q | Name: | 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside | Formula: | C24 H37 N3 O9 S | SMILES: | C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1 | Synonyms: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p
henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol | Definition date: | 2020-05-28 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol |
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| QEE | Name: | ~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate | Formula: | C15 H16 N6 O3 | SMILES: | CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O | InChi: | InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,22H,1-3H3 | Synonyms: | tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate | Definition date: | 2020-06-10 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | ~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate |
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| QEQ | Name: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol | Formula: | C13 H14 N8 O2 | SMILES: | Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4 | InChi: | InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,22H,3-6H2 | Synonyms: | 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol | Definition date: | 2020-06-10 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol |
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| QT5 | Name: | [3-(2-methylimidazol-1-yl)phenyl]methanamine | Formula: | C11 H13 N3 | SMILES: | Cc1nccn1c2cccc(CN)c2 | InChi: | InChI=1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3 | Definition date: | 2020-08-05 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | [3-(2-methylimidazol-1-yl)phenyl]methanamine |
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| RVZ | Name: | 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile | Formula: | C17 H12 N6 S | SMILES: | Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N | InChi: | InChI=1S/C17H12N6S/c18-8-12-15(11-4-2-1-3-5-11)13(9-19)17(23-16(12)20)24-10-14-21-6-7-22-14/h1-7H,10H2,(H2,20,23)(H,21,22) | Definition date: | 2020-10-25 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile |
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| SWV | Name: | ~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide | Formula: | C17 H13 F N4 O3 S | SMILES: | Fc1ccccc1N[S](=O)(=O)c2cccc(NC(=O)c3cnccn3)c2 | InChi: | InChI=1S/C17H13FN4O3S/c18-14-6-1-2-7-15(14)22-26(24,25)13-5-3-4-12(10-13)21-17(23)16-11-19-8-9-20-16/h1-11,22H,(H,21,23) | Definition date: | 2020-03-13 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | ~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide |
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| SZG | Name: | ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide | Formula: | C20 H13 Cl F4 N2 O4 S | SMILES: | FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O)c3cc(F)cc(F)c3)c2)cc1 | InChi: | InChI=1S/C20H13ClF4N2O4S/c21-17-6-5-16(10-18(17)26-19(28)11-7-12(22)9-13(23)8-11)32(29,30)27-14-1-3-15(4-2-14)31-20(24)25/h1-10,20,27H,(H,26,28) | Definition date: | 2020-03-13 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide |
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| SZJ | Name: | ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide | Formula: | C20 H14 F4 N2 O4 S | SMILES: | FC(F)Oc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1 | InChi: | InChI=1S/C20H14F4N2O4S/c21-13-8-12(9-14(22)10-13)19(27)25-16-2-1-3-18(11-16)31(28,29)26-15-4-6-17(7-5-15)30-20(23)24/h1-11,20,26H,(H,25,27) | Definition date: | 2020-03-13 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide |
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| SZP | Name: | N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide | Formula: | C20 H12 Cl F5 N2 O4 S | SMILES: | N(S(c1cc(c(Cl)cc1)NC(=O)c2cc(cc(c2)F)F)(=O)=O)c3ccc(cc3)OC(F)(F)F | InChi: | InChI=1S/C20H12ClF5N2O4S/c21-17-6-5-16(10-18(17)27-19(29)11-7-12(22)9-13(23)8-11)33(30,31)28-14-1-3-15(4-2-14)32-20(24,25)26/h1-10,28H,(H,27,29) | Definition date: | 2020-03-13 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide |
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| TF8 | Name: | (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanoic acid | Formula: | C6 H12 O6 | SMILES: | C[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O | InChi: | InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4-,5+/m0/s1 | Synonyms: | (2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrakis(oxidanyl)hexanoic acid | Definition date: | 2020-12-22 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | (2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrakis(oxidanyl)hexanoic acid |
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| F8R | Name: | 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone | Formula: | C28 H33 N7 O4 S | SMILES: | COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5[nH]ccc5n3 | InChi: | InChI=1S/C28H33N7O4S/c1-17(2)40(37,38)24-9-7-6-8-19(24)30-27-26-20(10-12-29-26)31-28(33-27)32-21-15-22-18(14-23(21)39-5)11-13-35(22)25(36)16-34(3)4/h6-10,12,14-15,17,29H,11,13,16H2,1-5H3,(H2,30,31,32,33) | Definition date: | 2020-04-15 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 2-(dimethylamino)-1-[5-methoxy-6-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone |
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| FN9 | Name: | 3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one | Formula: | C20 H25 N5 O | SMILES: | CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C | InChi: | InChI=1S/C20H25N5O/c1-23-12-15(14-7-5-4-6-8-14)11-16(13-23)21-20-22-17-9-10-24(2)18(17)19(26)25(20)3/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1 | Definition date: | 2020-06-08 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 3,5-dimethyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one |
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| FNC | Name: | 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one | Formula: | C19 H23 N5 O | SMILES: | CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C | InChi: | InChI=1S/C19H23N5O/c1-23-11-14(13-6-4-3-5-7-13)10-15(12-23)21-19-22-16-8-9-20-17(16)18(25)24(19)2/h3-9,14-15,20H,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1 | Definition date: | 2020-06-11 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one |
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| FNO | Name: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione | Formula: | C16 H16 O5 | SMILES: | CC(C)=CC[CH](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O | InChi: | InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 | Synonyms: | shikonin | Definition date: | 2020-06-11 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 2-[(1~{R})-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione |
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| FVR | Name: | 3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one | Formula: | C26 H29 N5 O2 | SMILES: | CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C | InChi: | InChI=1S/C26H29N5O2/c1-30-15-20(19-8-10-22(11-9-19)33-17-18-6-4-3-5-7-18)14-21(16-30)28-26-29-23-12-13-27-24(23)25(32)31(26)2/h3-13,20-21,27H,14-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1 | Definition date: | 2020-06-19 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | 3-methyl-2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one |
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| DE7 | Name: | (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol | Formula: | C12 H17 N3 O3 | SMILES: | [O-][N+](=O)c1cc(NC2CCCNC2)ccc1CO | InChi: | InChI=1S/C12H17N3O3/c16-8-9-3-4-10(6-12(9)15(17)18)14-11-2-1-5-13-7-11/h3-4,6,11,13-14,16H,1-2,5,7-8H2/t11-/m0/s1 | Definition date: | 2017-10-24 | Last modified: | 2021-03-30 | Release date: | 2018-10-03 | Identifier: | (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol |
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| FSF | Name: | 4FE-2S-O HYBRID CLUSTER | Formula: | Fe4 O S2 | SMILES: | [Fe]|1|2S[Fe]3|1O[Fe][Fe]S|23 | InChi: | InChI=1/4Fe.O.2S/rFe4OS2/c1-2-7-3-4(7,5-1)6-3 | Definition date: | 2001-10-04 | Last modified: | 2021-03-29 | Release date: | 2008-10-15 |
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| YOY | Name: | [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C28 H47 N5 O14 P2 | SMILES: | CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O1 | InChi: | InChI=1S/C28H47N5O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-19-45-24-22(35)18(44-28(24)46-19)14-42-49(39,40)47-48(37,38)41-13-17-21(34)23(36)27(43-17)33-16-32-20-25(29)30-15-31-26(20)33/h15-19,21-24,27-28,34-36H,2-14H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t17-,18+,19+,21-,22-,23-,24+,27-,28+/m1/s1 | Definition date: | 2019-11-08 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | [[(2~{S},3~{a}~{S},5~{S},6~{R},6~{a}~{S})-2-dodecyl-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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