diff --git "a/hiv/valid.csv" "b/hiv/valid.csv" new file mode 100644--- /dev/null +++ "b/hiv/valid.csv" @@ -0,0 +1,4114 @@ +smiles,activity,HIV_active +O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1,CI,0 +CC(C)CCS(=O)(=O)O,CI,0 +CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC,CI,0 +S=C1NCCS1,CI,0 +[N-]=[N+]=CC(=O)OCC(N)C(=O)O,CI,0 +CCCCCOB(OCCCCC)OCCCCC,CI,0 +CC(C)C(C(=O)O)C(=O)O,CI,0 +O=S(=O)(O)CO,CI,0 +O=S(=O)(O)CC(S(=O)(=O)O)S(=O)(=O)O,CI,0 +CN(C)c1ccc(N=O)cc1,CI,0 +CCC(C)OC(=O)c1ccccc1C(=O)O.COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5C4C3,CI,0 +CCCCN=c1ssc(=O)n1CCCC,CI,0 +CCS(=O)(=O)c1cc(O)nc(O)n1,CI,0 +Clc1nc(Cl)nc(Nc2ccccc2Cl)n1,CI,0 +c1ccc2c(c1)SC1=[S+][Cu-3]3([S+]=C4Sc5ccccc5N43)N12,CI,0 +Oc1c(Cl)cc(Cl)c2cccnc12,CI,0 +O=C1OC(=O)C2C1C(c1ccccc1)N1C3C(=O)OC(=O)C3C(c3ccccc3)N21,CI,0 +Cc1ccc(S(=O)(=O)Nc2cccc3c(O)ncnc23)cc1,CI,0 +CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O,CI,0 +O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl,CI,0 +O=C(O)c1ccc(S(=O)(=O)O)o1,CI,0 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