smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@@H]1OC=C[C@]41O	ZINC000014858284	291216708	/nfs/dbraw/zinc/21/67/08/291216708.db2.gz	VXTQFTUOAJRUDO-UNMCSNQZSA-N	0	0	412.394	2.511	10	5		HFBERN
CCOC[C@@H](O)CN[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154928	569100973	/nfs/dbraw/zinc/10/09/73/569100973.db2.gz	BOPDWBYCOVZSCV-RBUKOAKNSA-N	0	0	412.446	2.916	10	5		HFBERN
CCOC[C@H](O)CN[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154919	569101004	/nfs/dbraw/zinc/10/10/04/569101004.db2.gz	BOPDWBYCOVZSCV-MOPGFXCFSA-N	0	0	412.446	2.916	10	5		HFBERN
Cc1ccc(C(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)cc1[N+](=O)[O-]	ZINC000328603327	569416863	/nfs/dbraw/zinc/41/68/63/569416863.db2.gz	FRISBMJHRSIWHD-KRWDZBQOSA-N	0	0	413.478	2.782	10	5		HFBERN
O=C(c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccn1)C2=O)c1cccc([N+](=O)[O-])c1	ZINC000058961096	568879094	/nfs/dbraw/zinc/87/90/94/568879094.db2.gz	VQVIHSOROBLBAZ-UHFFFAOYSA-N	0	0	418.321	2.930	10	5		HFBERN
COc1ccc(NC(=O)Cn2c3cc(C)nn3c3ccccc3c2=O)c([N+](=O)[O-])c1	ZINC000032909151	524527681	/nfs/dbraw/zinc/52/76/81/524527681.db2.gz	CSALMOMUDNAJPI-UHFFFAOYSA-N	0	0	407.386	2.513	10	5		HFBERN
CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@@]41O	ZINC000006003042	291216744	/nfs/dbraw/zinc/21/67/44/291216744.db2.gz	VXTQFTUOAJRUDO-IFMALSPDSA-N	0	0	412.394	2.511	10	5	in-vitro	HFBERN
CCOC[C@H](O)CN[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154925	569100995	/nfs/dbraw/zinc/10/09/95/569100995.db2.gz	BOPDWBYCOVZSCV-RTBURBONSA-N	0	0	412.446	2.916	10	5		HFBERN
Cn1cc(C(N)=O)c([C@H]2CCCN(C(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)C2)n1	ZINC000328603786	569417082	/nfs/dbraw/zinc/41/70/82/569417082.db2.gz	HFLITIMWDUJEEX-ZDUSSCGKSA-N	0	0	412.450	2.806	10	5		HFBERN
COCCN1C(=O)C[C@@H](CNc2nccc(C)c2[N+](=O)[O-])[C@@H]1c1cnn(C(C)C)c1	ZINC000328607102	569418650	/nfs/dbraw/zinc/41/86/50/569418650.db2.gz	UMWARLMVUZRINC-HNAYVOBHSA-N	0	0	416.482	2.724	10	5		HFBERN
O=S(=O)([O-])[N+]1(N2C[C@H]3CCCC[C@@H]3C2)CCN(c2nsc3ccccc32)CC1	ZINC000218162750	717161263	/nfs/dbraw/zinc/16/12/63/717161263.db2.gz	FKKBEEHBJWWXMP-HZPDHXFCSA-O	0	0	423.584	2.773	10	5		HFBERN
CCOC(=O)C1CCN(c2ncnc(Nc3cccc(OC)c3)c2[N+](=O)[O-])CC1	ZINC000040586802	520588303	/nfs/dbraw/zinc/58/83/03/520588303.db2.gz	BZOZLFDYKVNABV-UHFFFAOYSA-N	0	0	401.423	2.917	10	5		HFBERN
O=C(CN1CCN(Cc2ccccc2)CC1)Nc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000003200345	568861155	/nfs/dbraw/zinc/86/11/55/568861155.db2.gz	WVRFXYZKEWUCTJ-UHFFFAOYSA-N	0	0	411.487	2.961	10	5		HFBERN
Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)C2)n1	ZINC000328603785	569417106	/nfs/dbraw/zinc/41/71/06/569417106.db2.gz	HFLITIMWDUJEEX-CYBMUJFWSA-N	0	0	412.450	2.806	10	5		HFBERN
COCCN1C(=O)C[C@@H](CNc2ncc(C)cc2[N+](=O)[O-])[C@@H]1c1cnn(C(C)C)c1	ZINC000328604204	569417322	/nfs/dbraw/zinc/41/73/22/569417322.db2.gz	IWKWXVMHONPRHI-HNAYVOBHSA-N	0	0	416.482	2.724	10	5		HFBERN
O=S(=O)([O-])[N+]1(N2C[C@@H]3CCCC[C@@H]3C2)CCN(c2nsc3ccccc32)CC1	ZINC000218162660	717161455	/nfs/dbraw/zinc/16/14/55/717161455.db2.gz	FKKBEEHBJWWXMP-IYBDPMFKSA-O	0	0	423.584	2.773	10	5		HFBERN
CCOC[C@@H](O)CN[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154922	569100992	/nfs/dbraw/zinc/10/09/92/569100992.db2.gz	BOPDWBYCOVZSCV-OALUTQOASA-N	0	0	412.446	2.916	10	5		HFBERN
CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@@H]1OC=C[C@@]41O	ZINC000014858286	291216727	/nfs/dbraw/zinc/21/67/27/291216727.db2.gz	VXTQFTUOAJRUDO-RBBKRZOGSA-N	0	0	412.394	2.511	10	5		HFBERN
CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@]41O	ZINC000014858285	291216759	/nfs/dbraw/zinc/21/67/59/291216759.db2.gz	VXTQFTUOAJRUDO-IRLDBZIGSA-N	0	0	412.394	2.511	10	5		HFBERN
Cc1ccc(C(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cc1[N+](=O)[O-]	ZINC000328603328	569416893	/nfs/dbraw/zinc/41/68/93/569416893.db2.gz	FRISBMJHRSIWHD-QGZVFWFLSA-N	0	0	413.478	2.782	10	5		HFBERN
Cc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1	ZINC000048520962	569358293	/nfs/dbraw/zinc/35/82/93/569358293.db2.gz	OGNMABRKIVSYTG-UHFFFAOYSA-N	0	0	416.397	2.549	10	5		HFBERN