diff options
Diffstat (limited to 'java/resources/psa.txt')
| -rw-r--r-- | java/resources/psa.txt | 20 |
1 files changed, 20 insertions, 0 deletions
diff --git a/java/resources/psa.txt b/java/resources/psa.txt new file mode 100644 index 0000000..c3761cc --- /dev/null +++ b/java/resources/psa.txt @@ -0,0 +1,20 @@ +COCCc1ccc(OCC(O)CNC(C)C)cc1 metoprolol 102 50.72
+O=C3CN=C(c1ccccc1)c2cc(Cl)ccc2N3 nordiazepam 99 41.46
+CN3C(=O)CN=C(c1ccccc1)c2cc(Cl)ccc23 diazepam 97 32.67
+C=CCOc1ccccc1OCC(O)CNC(C)C oxprenolol 97 50.72
+Cc2cc(=O)n(c1ccccc1)n2C phenazone 97 26.94
+O=C3Nc1ccc(Cl)cc1C(c2ccccc2)=NC3O oxazepam 97 61.69
+C=CCc1ccccc1OCC(O)CNC(C)C alprenolol 96 41.49
+CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 practolol 95 70.59
+CC(C)NCC(O)COc1cccc2[nH]ccc12 pindolol 92 57.28
+O=C(O)c4cn(C1CC1)c3cc(N2CCNCC2)c(F)cc3c4=O ciprofloxacin 69 74.57
+Cc1ccccc1N3C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC3C metolazone 64 92.5 (+8.38 missed [S](-*)(-*)(=*)=*)
+NCC1CCC(C(=O)O)CC1 tranexamic acid 55 63.32
+CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 atenolol 54 84.58
+CCN1CCCC1CNC(=O)c2cc(S(N)(=O)=O)ccc2OC sulpiride 36 101.73 (+8.38 missed [S](-*)(-*)(=*)=*)
+OCC(O)C(O)C(O)C(O)CO mannitol 26 121.37
+O=C(O)P(=O)(O)O foscarnet 17 94.83 (+9,81 missed [P](-*)(-*)(=*)=*)
+O=C(O)c3cc(N=Nc2ccc(S(=O)(=O)Nc1ccccn1)cc2)ccc3O sulfasalazine 12 141.32 (+8.38 missed [S](-*)(-*)(=*)=*)
+O=C(O)c2cc(N=Nc1ccc(O)c(C(=O)O)c1)ccc2O olsalazine 2.3 139.78
+O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO lactulose 0.6 197.36
+OCC3OC(OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O)C(O)C(O)C3O raffinose 0.3 268.68
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