solute_smiles stringlengths 5 190 | solvent_smiles stringclasses 70
values | Solubility(mol/L) float64 0 310 | Solubility(mole_fraction) float64 0 0.95 | LogS(mol/L) float64 -9.13 2.49 | Temperature_K float64 243 426 | Solvent stringclasses 70
values | Compound_Name stringlengths 4 172 | CAS stringlengths 7 12 ⌀ | PubChem_CID float64 72 171M ⌀ | FDA_Approved stringclasses 2
values | Source stringlengths 17 34 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=[N+]([O-])c1cccc2ccccc12 | CCO | 0.486252 | 0.02773 | -0.313138 | 298.15 | ethanol | 1-nitronaphthalene | 86-57-7 | 6,849 | No | 10.1007/s10953-005-7691-2 |
CC(=O)Nc1ccc(O)cc1 | CCO | 0.910572 | 0.05045 | -0.040686 | 293.15 | ethanol | Paracetamol | 103-90-2 | 1,983 | Yes | 10.1007/s10953-005-9007-8 |
CC(=O)Nc1ccc(O)cc1 | CCO | 0.984636 | 0.0546 | -0.006724 | 298.15 | ethanol | Paracetamol | 103-90-2 | 1,983 | Yes | 10.1007/s10953-005-9007-8 |
CC(=O)Nc1ccc(O)cc1 | CCO | 1.120406 | 0.062 | 0.049375 | 303.15 | ethanol | Paracetamol | 103-90-2 | 1,983 | Yes | 10.1007/s10953-005-9007-8 |
CC(=O)Nc1ccc(O)cc1 | CCO | 1.210236 | 0.067 | 0.08287 | 308.15 | ethanol | Paracetamol | 103-90-2 | 1,983 | Yes | 10.1007/s10953-005-9007-8 |
CC(=O)Nc1ccc(O)cc1 | CCO | 1.271282 | 0.0705 | 0.104242 | 313.15 | ethanol | Paracetamol | 103-90-2 | 1,983 | Yes | 10.1007/s10953-005-9007-8 |
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 | CCO | 0.23444 | 0.013495 | -0.629969 | 293.15 | ethanol | 1,3,3-trinitroazetidine | 97645-24-4 | 9,794,126 | No | 10.1007/s10953-011-9673-7 |
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 | CCO | 0.266585 | 0.015396 | -0.574164 | 298.15 | ethanol | 1,3,3-trinitroazetidine | 97645-24-4 | 9,794,126 | No | 10.1007/s10953-011-9673-7 |
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 | CCO | 0.290772 | 0.016865 | -0.536448 | 303.15 | ethanol | 1,3,3-trinitroazetidine | 97645-24-4 | 9,794,126 | No | 10.1007/s10953-011-9673-7 |
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 | CCO | 0.434084 | 0.025245 | -0.362427 | 313.15 | ethanol | 1,3,3-trinitroazetidine | 97645-24-4 | 9,794,126 | No | 10.1007/s10953-011-9673-7 |
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])C1 | CCO | 0.678691 | 0.039356 | -0.168328 | 323.15 | ethanol | 1,3,3-trinitroazetidine | 97645-24-4 | 9,794,126 | No | 10.1007/s10953-011-9673-7 |
CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O | CCO | 0.000222 | 0.000013 | -3.654352 | 298.15 | ethanol | Lornoxicam | 70374-39-9 | 54,690,031 | Yes | 10.1007/s10953-012-9876-6 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.045455 | 0.002631 | -1.342421 | 288.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.064923 | 0.003774 | -1.187599 | 293.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.091035 | 0.005313 | -1.04079 | 298.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.125141 | 0.00733 | -0.902601 | 303.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.17001 | 0.009987 | -0.769526 | 308.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.227237 | 0.013379 | -0.643522 | 313.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.30125 | 0.017758 | -0.521073 | 318.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.390088 | 0.023003 | -0.408837 | 323.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 | CCO | 0.510348 | 0.03005 | -0.292133 | 328.2 | ethanol | Isoimperatorin | 482-45-1 | 68,081 | No | 10.1007/s10953-012-9917-1 |
O=C(O)CCC(=O)O | CCO | 0.639388 | 0.0354 | -0.194236 | 278.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 0.72326 | 0.0401 | -0.140705 | 283.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 0.758693 | 0.0422 | -0.119934 | 288.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 0.785048 | 0.0438 | -0.105104 | 293.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 0.944667 | 0.0525 | -0.024721 | 298.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 1.145486 | 0.0633 | 0.05899 | 303.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 1.372369 | 0.0753 | 0.137471 | 308.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 1.779939 | 0.096 | 0.250405 | 313.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 2.184422 | 0.1159 | 0.339337 | 318.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 2.63435 | 0.1372 | 0.420674 | 323.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 3.22558 | 0.1638 | 0.508608 | 328.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
O=C(O)CCC(=O)O | CCO | 4.00977 | 0.1967 | 0.603119 | 333.15 | ethanol | Succinic acid | 110-15-6 | 1,110 | No | 10.1007/s10953-012-9951-z |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.000532 | 0.000031 | -3.273999 | 288.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.000725 | 0.000042 | -3.13967 | 293.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.000904 | 0.000053 | -3.044002 | 298.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.001153 | 0.000068 | -2.938275 | 303.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.001567 | 0.000093 | -2.8048 | 308.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.001911 | 0.000114 | -2.718743 | 313.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.002016 | 0.000121 | -2.695408 | 318.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.002452 | 0.000148 | -2.610444 | 323.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.003343 | 0.000203 | -2.475812 | 328.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.003833 | 0.000234 | -2.41649 | 333.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O | CCO | 0.004463 | 0.000274 | -2.35036 | 338.15 | ethanol | (+)-usnic acid | 7562-61-0 | 442,614 | No | 10.1007/s10953-013-0010-1 |
CC(=O)NCC(=O)O | CCO | 0.038851 | 0.002225 | -1.410594 | 278.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.046683 | 0.002684 | -1.330837 | 282.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.05494 | 0.003171 | -1.260115 | 286.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.06313 | 0.003658 | -1.199768 | 290.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.070125 | 0.004075 | -1.154128 | 293.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.081965 | 0.004781 | -1.086369 | 297.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.096341 | 0.005646 | -1.01619 | 302.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.115261 | 0.006785 | -0.938318 | 307.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.12933 | 0.007641 | -0.888301 | 311.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.151903 | 0.009003 | -0.818433 | 315.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
CC(=O)NCC(=O)O | CCO | 0.175366 | 0.010426 | -0.756054 | 319.15 | ethanol | N-acetylglycine | 543-24-8 | 10,972 | No | 10.1007/s10953-013-0074-y |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.000379 | 0.000022 | -3.421237 | 288.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.000446 | 0.000026 | -3.351082 | 293.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.000511 | 0.00003 | -3.291342 | 298.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.000559 | 0.000033 | -3.252372 | 303.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.00059 | 0.000035 | -3.229254 | 308.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.000972 | 0.000058 | -3.012335 | 313.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.001233 | 0.000074 | -2.90899 | 318.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.001723 | 0.000104 | -2.763654 | 323.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | CCO | 0.00201 | 0.000122 | -2.696813 | 328.2 | ethanol | Icariin | 489-32-7 | 5,318,997 | No | 10.1007/s10953-013-0076-9 |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 0.253939 | 0.0144 | -0.595271 | 280.35 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 0.333362 | 0.0189 | -0.477085 | 284.35 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 0.437912 | 0.0248 | -0.358613 | 288.15 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 0.5726 | 0.0323 | -0.242148 | 292.25 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 0.733569 | 0.0412 | -0.134559 | 296.65 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 0.915655 | 0.0511 | -0.038268 | 300.25 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 1.093475 | 0.0606 | 0.038809 | 303.15 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 1.416663 | 0.0775 | 0.151267 | 307.65 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 1.754966 | 0.0946 | 0.244269 | 311.15 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 2.174868 | 0.1151 | 0.337433 | 315.15 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | CCO | 2.74186 | 0.1415 | 0.438045 | 319.65 | ethanol | Omeprazole sulfide | 73590-85-9 | 155,794 | No | 10.1007/s10953-013-0110-y |
Clc1ccc(OCCCBr)cc1 | CCO | 0.39143 | 0.021857 | -0.407346 | 273.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
Clc1ccc(OCCCBr)cc1 | CCO | 0.502876 | 0.028054 | -0.298539 | 278.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
Clc1ccc(OCCCBr)cc1 | CCO | 0.658127 | 0.036621 | -0.181691 | 283.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
Clc1ccc(OCCCBr)cc1 | CCO | 0.883687 | 0.048813 | -0.053702 | 288.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
Clc1ccc(OCCCBr)cc1 | CCO | 1.206804 | 0.065783 | 0.081637 | 293.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
Clc1ccc(OCCCBr)cc1 | CCO | 1.753979 | 0.093282 | 0.244024 | 298.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
Clc1ccc(OCCCBr)cc1 | CCO | 2.803973 | 0.14194 | 0.447774 | 303.15 | ethanol | 1-(3-bromopropoxy)-4-chlorobenzene | 27983-04-6 | 223,534 | No | 10.1007/s10953-013-9962-4 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.005071 | 0.000291 | -2.294872 | 278.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.006564 | 0.000379 | -2.18282 | 283.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.008338 | 0.000484 | -2.078916 | 288.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.010444 | 0.000609 | -1.981147 | 293.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.013104 | 0.000768 | -1.882606 | 298.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.016135 | 0.000951 | -1.79222 | 303.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.019842 | 0.001176 | -1.702405 | 308.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.024272 | 0.001446 | -1.614901 | 313.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.029496 | 0.001767 | -1.530241 | 318.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.035628 | 0.002146 | -1.448208 | 323.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.042809 | 0.002593 | -1.368466 | 328.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | CCO | 0.050609 | 0.003081 | -1.295775 | 333.15 | ethanol | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | CCO | 0.000176 | 0.00001 | -3.755121 | 270.15 | ethanol | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | CCO | 0.000191 | 0.000011 | -3.718441 | 280.15 | ethanol | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | CCO | 0.000275 | 0.000016 | -3.560476 | 290.15 | ethanol | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | CCO | 0.001037 | 0.000061 | -2.984064 | 300.15 | ethanol | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | CCO | 0.003364 | 0.0002 | -2.473175 | 310.15 | ethanol | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | CCO | 0.023309 | 0.0014 | -1.632482 | 320.15 | ethanol | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
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