smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)O)CCC(C)(C)O4	ZINC000013382499	291382566	/nfs/dbraw/zinc/38/25/66/291382566.db2.gz	REZOIULTUMSCRT-UHFFFAOYSA-N	0	0	428.481	4.173	10	5	endogenous,in-man	IIBERN
COc1cc(-c2nc3ccccc3c(=O)n2Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC	ZINC000003018208	569435549	/nfs/dbraw/zinc/43/55/49/569435549.db2.gz	VLKXXAKVCFRIEA-UHFFFAOYSA-N	0	0	447.447	4.046	10	5		IIBERN
COc1ccc2nc3ccc(OC)cc3c(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)c2c1	ZINC000005582590	562944321	/nfs/dbraw/zinc/94/43/21/562944321.db2.gz	NLVWEJNTBSZBHX-UHFFFAOYSA-N	0	0	438.461	4.287	10	5		IIBERN
COC(=O)c1cc2c(cc1OC)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125650	563074334	/nfs/dbraw/zinc/07/43/34/563074334.db2.gz	LBQSENNSTBCYSO-UHFFFAOYSA-N	0	0	449.419	4.375	10	5		IIBERN
CC(=O)Oc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC(C)=O)cc3)n2)cc1	ZINC000004255610	569461436	/nfs/dbraw/zinc/46/14/36/569461436.db2.gz	TVXLSAXZTCIWKF-UHFFFAOYSA-N	0	0	437.412	4.031	10	5		IIBERN
COc1ccc(-n2nc(-c3ccc([N+](=O)[O-])cc3)cc2C(=O)NCc2ccccc2)cc1	ZINC000035727325	523339593	/nfs/dbraw/zinc/33/95/93/523339593.db2.gz	ZZXAPLFMYKHCBY-UHFFFAOYSA-N	0	0	428.448	4.386	10	5		IIBERN
CCCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1	ZINC000020595321	520206425	/nfs/dbraw/zinc/20/64/25/520206425.db2.gz	FCFJWYYWKGSDTA-GZTJUZNOSA-N	0	0	433.258	4.081	10	5		IIBERN
COc1cc(-c2nc3cc4nc5ccccc5[n+]([O-])c4cc3[nH]2)cc(Br)c1O	ZINC000048524487	569257941	/nfs/dbraw/zinc/25/79/41/569257941.db2.gz	RQIQCRBWGNHWGT-UHFFFAOYSA-N	0	0	437.253	4.041	10	5		IIBERN
COCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000035728845	523262978	/nfs/dbraw/zinc/26/29/78/523262978.db2.gz	RIBJHRCHCSAVNC-UHFFFAOYSA-N	0	0	425.460	4.263	10	5		IIBERN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)O)C=CC(C)(C)O4	ZINC000096023889	557163015	/nfs/dbraw/zinc/16/30/15/557163015.db2.gz	BCHPGRIFQLDQCK-UHFFFAOYSA-N	0	0	426.465	4.254	10	5		IIBERN
O=C(Oc1cc2nc3ccccc3c(=O)n2nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000001406585	555693733	/nfs/dbraw/zinc/69/37/33/555693733.db2.gz	GCUGDDPARJAYOC-UHFFFAOYSA-N	0	0	438.399	4.037	10	5		IIBERN
O=C(c1ccc(SCc2cccnc2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1	ZINC000020663527	526711515	/nfs/dbraw/zinc/71/15/15/526711515.db2.gz	QNSLPJYFHKSYAW-UHFFFAOYSA-N	0	0	434.521	4.245	10	5		IIBERN
O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000021187153	526444693	/nfs/dbraw/zinc/44/46/93/526444693.db2.gz	VLSALRCFLRDRHJ-UHFFFAOYSA-N	0	0	436.434	4.155	10	5		IIBERN
COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CCC(C)(C)O)OC(C)(C)CC4	ZINC000071281093	556879895	/nfs/dbraw/zinc/87/98/95/556879895.db2.gz	QEERGWNVXZILOR-UHFFFAOYSA-N	0	0	428.481	4.173	10	5	endogenous,in-man	IIBERN
O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1cccc(OC(F)(F)F)c1	ZINC000027532205	569266592	/nfs/dbraw/zinc/26/65/92/569266592.db2.gz	LRKKSSDEMAOQCH-UHFFFAOYSA-N	0	0	426.394	4.370	10	5		IIBERN
CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(F)cc3)cc12	ZINC000048524401	569257953	/nfs/dbraw/zinc/25/79/53/569257953.db2.gz	OBOUXOJVSCFFPB-UHFFFAOYSA-N	0	0	433.395	4.456	10	5		IIBERN
Cc1nc2ccccc2c2c(NC(=O)Cn3c(=O)cnc4ccccc43)c3ccccc3n21	ZINC000021352150	527159402	/nfs/dbraw/zinc/15/94/02/527159402.db2.gz	GBVTYVMBIAEOHM-UHFFFAOYSA-N	0	0	433.471	4.298	10	5		IIBERN
COCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000035728822	523759199	/nfs/dbraw/zinc/75/91/99/523759199.db2.gz	PGHROWRWKWVQFL-UHFFFAOYSA-N	0	0	427.888	4.387	10	5		IIBERN
O=[N+]([O-])c1c2c(c(N3CCOCC3)c([N+](=O)[O-])c1N1CCCCC1)Oc1ccccc1O2	ZINC000020533744	527323748	/nfs/dbraw/zinc/32/37/48/527323748.db2.gz	DWUVOIAGEKYOHJ-UHFFFAOYSA-N	0	0	442.428	4.228	10	5		IIBERN
COc1cc(OC)cc(N(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000036247211	568981501	/nfs/dbraw/zinc/98/15/01/568981501.db2.gz	VVZNCKCPRMBNCK-UHFFFAOYSA-N	0	0	428.466	4.008	10	5		IIBERN
O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000020428684	569365351	/nfs/dbraw/zinc/36/53/51/569365351.db2.gz	RCLQHWJBYCRVSJ-UHFFFAOYSA-N	0	0	433.631	4.344	10	5		IIBERN
O=C(NCCNc1nc(-c2ccc(F)cc2)nc2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000037383221	569191995	/nfs/dbraw/zinc/19/19/95/569191995.db2.gz	HDIKUQBMARAQCS-UHFFFAOYSA-N	0	0	431.427	4.186	10	5		IIBERN