smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[n-]1	ZINC000004430765	555994892	/nfs/dbraw/zinc/99/48/92/555994892.db2.gz	LHNVPCMZPVIZRT-JULQROHOSA-N	-1	0	447.231	-1.673	40	5		IABBRM
O=c1nc2n(C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[n-]1	ZINC000004430766	555994898	/nfs/dbraw/zinc/99/48/98/555994898.db2.gz	LHNVPCMZPVIZRT-VCDKRKBESA-N	-1	0	447.231	-1.673	40	5		IABBRM
O=c1nc2n(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[n-]1	ZINC000004430767	555994970	/nfs/dbraw/zinc/99/49/70/555994970.db2.gz	LHNVPCMZPVIZRT-XKAARJIMSA-N	-1	0	447.231	-1.673	40	5		IABBRM
O=c1nc2n(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[n-]1	ZINC000004430768	555994882	/nfs/dbraw/zinc/99/48/82/555994882.db2.gz	LHNVPCMZPVIZRT-FPQZTECRSA-N	-1	0	447.231	-1.673	40	5		IABBRM
CC(=O)O[C@H](CO)[C@H](OC(C)=O)[C@H](CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-])OC(C)=O	ZINC000005544801	556823037	/nfs/dbraw/zinc/82/30/37/556823037.db2.gz	OPJYACJBEGQYHO-HOSYDEDBSA-N	-1	0	431.358	-1.540	40	5		IABBRM
CC(=O)O[C@H](CO)[C@@H](OC(C)=O)[C@H](CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-])OC(C)=O	ZINC000016952282	569167193	/nfs/dbraw/zinc/16/71/93/569167193.db2.gz	OPJYACJBEGQYHO-UMNHJUIQSA-N	-1	0	431.358	-1.128	40	5		IABBRM
CC(=O)O[C@H](CO)[C@@H](OC(C)=O)[C@@H](CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-])OC(C)=O	ZINC000017175125	569175230	/nfs/dbraw/zinc/17/52/30/569175230.db2.gz	OPJYACJBEGQYHO-FOGDFJRCSA-N	-1	0	431.358	-1.540	40	5		IABBRM
CC(=O)O[C@H](CO)[C@H](OC(C)=O)[C@@H](CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-])OC(C)=O	ZINC000017175127	569175212	/nfs/dbraw/zinc/17/52/12/569175212.db2.gz	OPJYACJBEGQYHO-CKYFFXLPSA-N	-1	0	431.358	-1.540	40	5		IABBRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)[O-])C[C@@H]1O	ZINC000032303435	569461131	/nfs/dbraw/zinc/46/11/31/569461131.db2.gz	OICUZSPXIJAAEA-WTUOYXTGSA-N	-1	0	430.366	-1.877	40	5	in-vitro	IABBRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccccc2[N+](=O)[O-])(C(=O)[O-])C[C@@H]1O	ZINC000087492952	568801544	/nfs/dbraw/zinc/80/15/44/568801544.db2.gz	HWBGFIGDTJBVQD-ZLVOJWICSA-N	-1	0	430.366	-1.877	40	5		IABBRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](Oc2ccccc2[N+](=O)[O-])(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000409444155	557811863	/nfs/dbraw/zinc/81/18/63/557811863.db2.gz	HWBGFIGDTJBVQD-BETFMMNMSA-N	-1	0	430.366	-1.877	40	5		IABBRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](Oc2ccccc2[N+](=O)[O-])(C(=O)[O-])O[C@@H]1[C@@H](O)[C@H](O)CO	ZINC000409444156	556642551	/nfs/dbraw/zinc/64/25/51/556642551.db2.gz	HWBGFIGDTJBVQD-CHFZEGSISA-N	-1	0	430.366	-1.877	40	5		IABBRM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccccc2[N+](=O)[O-])(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000409444157	556642673	/nfs/dbraw/zinc/64/26/73/556642673.db2.gz	HWBGFIGDTJBVQD-CHNWQVAQSA-N	-1	0	430.366	-1.877	40	5		IABBRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@H](O)CO	ZINC000409444175	556642699	/nfs/dbraw/zinc/64/26/99/556642699.db2.gz	OICUZSPXIJAAEA-ALOQXXIVSA-N	-1	0	430.366	-1.877	40	5		IABBRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000409444176	556642611	/nfs/dbraw/zinc/64/26/11/556642611.db2.gz	OICUZSPXIJAAEA-QKEJGYSESA-N	-1	0	430.366	-1.877	40	5		IABBRM
CC(=O)N[C@@H]1[C@H](O)C[C@](Oc2ccc([N+](=O)[O-])cc2)(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000409444177	556642619	/nfs/dbraw/zinc/64/26/19/556642619.db2.gz	OICUZSPXIJAAEA-TYVJZBCKSA-N	-1	0	430.366	-1.877	40	5		IABBRM