smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026974949	563038456	/nfs/dbraw/zinc/03/84/56/563038456.db2.gz	HSEMVMQISINIBG-ULQDDVLXSA-N	0	0	461.475	-0.353	1	5		JBBFRN
O=C(CN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028002489	563054426	/nfs/dbraw/zinc/05/44/26/563054426.db2.gz	VEUGCYPVEKEAGC-CMWLGVBASA-N	0	0	462.411	-0.879	1	5		JBBFRN
NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[O-])=NO1	ZINC000028091308	563055685	/nfs/dbraw/zinc/05/56/85/563055685.db2.gz	JJVGOPXLXNNMPG-DOMZBBRYSA-N	0	0	499.506	-0.759	1	5		JBBFRN
NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[O-])=NO1	ZINC000028091314	563055698	/nfs/dbraw/zinc/05/56/98/563055698.db2.gz	JJVGOPXLXNNMPG-WFASDCNBSA-N	0	0	499.506	-0.759	1	5		JBBFRN
NC(=[NH2+])NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000028526190	563067801	/nfs/dbraw/zinc/06/78/01/563067801.db2.gz	ZNKSXCVIPDRMRI-AWEZNQCLSA-N	0	0	494.486	-0.382	1	5		JBBFRN
CN1C(=O)c2c3c4cccnc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3nccn3c2C1=O	ZINC000028871008	563084267	/nfs/dbraw/zinc/08/42/67/563084267.db2.gz	LRWXPRYDGISOJV-ZZXXAXLQSA-N	0	0	453.411	-0.965	1	5		JBBFRN
CN1C(=O)c2c3c4cccnc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3cncn3c2C1=O	ZINC000028871012	563084235	/nfs/dbraw/zinc/08/42/35/563084235.db2.gz	NAZPVRGZEOCPNB-DEBKVDMPSA-N	0	0	453.411	-0.965	1	5		JBBFRN
COc1cc(O)c2c(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3oc2c1OC	ZINC000040878343	563152629	/nfs/dbraw/zinc/15/26/29/563152629.db2.gz	AVZPRERNBNKYMD-GUFUGUNKSA-N	0	0	450.396	-0.152	1	5		JBBFRN
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)oc1ccc(O)c(OC)c1c2=O	ZINC000040893182	563153456	/nfs/dbraw/zinc/15/34/56/563153456.db2.gz	CLLIMVPNWOBNEF-GUTCHGCDSA-N	0	0	450.396	-0.152	1	5		JBBFRN
COc1cccc2c(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c(OC)c3oc12	ZINC000070454543	560048177	/nfs/dbraw/zinc/04/81/77/560048177.db2.gz	HRCCENSJCLPPIM-LGLXUDKQSA-N	0	0	450.396	-0.152	1	5	biogenic,in-vitro	JBBFRN
COc1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c53)OCO4	ZINC000085531075	560073275	/nfs/dbraw/zinc/07/32/75/560073275.db2.gz	MSBCRZZTWJVLJV-RZDHZBNWSA-N	0	0	490.373	-0.594	1	5	biogenic,in-vitro	JBBFRN
COc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c53)OCO4	ZINC000095485954	291425383	/nfs/dbraw/zinc/42/53/83/291425383.db2.gz	VLDBICRNQBQNBZ-IRHMCKRBSA-N	0	0	474.374	-0.257	1	5	biogenic,in-vitro	JBBFRN
O=C1c2cc3c(c4c5cc(O)ccc5cc(c24)N([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C1=O)OCO3	ZINC000095919264	560054564	/nfs/dbraw/zinc/05/45/64/560054564.db2.gz	AQLKJEZWZUVOGC-NJXMPPMPSA-N	0	0	469.402	-0.244	1	5	biogenic,in-vitro	JBBFRN
CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O	ZINC000008690378	562953753	/nfs/dbraw/zinc/95/37/53/562953753.db2.gz	RMCMGWCHBNAJRY-KKUMJFAQSA-N	0	0	482.469	-0.859	3	5		JBBFRN