smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1onc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]	ZINC000073279634	563171731	/nfs/dbraw/zinc/17/17/31/563171731.db2.gz	FLWANPJRCIPXMM-OAQYLSRUSA-N	1	2	440.887	4.092	1	5		IIBFLO
O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc([N+](=O)[O-])c1	ZINC000013608802	562997606	/nfs/dbraw/zinc/99/76/06/562997606.db2.gz	UDKZGAJICQNPNZ-OWOJBTEDSA-N	1	2	449.338	4.010	1	5		IIBFLO
CCc1ccccc1[C@@H]1CC[N@H+](Cc2cccnc2)[C@H](c2ccc(O)c(N)c2)[C@H]1[N+](=O)[O-]	ZINC000040602082	563105554	/nfs/dbraw/zinc/10/55/54/563105554.db2.gz	RYKOVRBTUXDMJS-GPUOULLFSA-N	1	2	432.524	4.308	1	5		IIBFLO
CCc1ccccc1[C@@H]1CC[N@@H+](Cc2cccnc2)[C@H](c2ccc(O)c(N)c2)[C@H]1[N+](=O)[O-]	ZINC000040602082	563105555	/nfs/dbraw/zinc/10/55/55/563105555.db2.gz	RYKOVRBTUXDMJS-GPUOULLFSA-N	1	2	432.524	4.308	1	5		IIBFLO
COc1ccc2c(c1)oc1ccc(C[NH+]3CCN(c4ccccc4OC)CC3)cc1c2=O	ZINC000096927927	563198294	/nfs/dbraw/zinc/19/82/94/563198294.db2.gz	TYGHMVYMNAHTMO-UHFFFAOYSA-N	1	2	430.504	4.286	1	5		IIBFLO
Cc1onc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]	ZINC000073279632	563171764	/nfs/dbraw/zinc/17/17/64/563171764.db2.gz	FLWANPJRCIPXMM-NRFANRHFSA-N	1	2	440.887	4.092	1	5		IIBFLO
O=[N+]([O-])c1ccc(SC(=S)N2CC[NH+](C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000095579571	563187099	/nfs/dbraw/zinc/18/70/99/563187099.db2.gz	AOQZKMXSRQOYCY-QPJJXVBHSA-N	1	2	444.538	4.211	1	5		IIBFLO
COc1ccc2c(c1)oc1c(C[NH+]3CCN(c4ccccc4OC)CC3)cccc1c2=O	ZINC000096927924	563198247	/nfs/dbraw/zinc/19/82/47/563198247.db2.gz	SKACYVHOKYLXGO-UHFFFAOYSA-N	1	2	430.504	4.286	1	5		IIBFLO
Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12	ZINC000003649715	132267124	/nfs/dbraw/zinc/26/71/24/132267124.db2.gz	BXDKBZHOVVZUMU-UHFFFAOYSA-N	1	2	426.860	4.194	1	5		IIBFLO
COCCOc1cc2ncc3c(N)[nH+]c(-n4cnc(-c5ccccc5)c4)cc3c2cc1OC	ZINC000045260642	563127726	/nfs/dbraw/zinc/12/77/26/563127726.db2.gz	ALSVKOSANKRYAG-UHFFFAOYSA-N	1	2	441.491	4.252	1	5		IIBFLO
O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000013608804	562997637	/nfs/dbraw/zinc/99/76/37/562997637.db2.gz	DWDPBNBMFRTKEL-OWOJBTEDSA-N	1	2	449.338	4.010	1	5		IIBFLO
Nc1ccccc1Nc1ccc2c(c1)ccc1ccc(OCC[NH+]3CCOCC3)cc1c2=O	ZINC000095578860	563186912	/nfs/dbraw/zinc/18/69/12/563186912.db2.gz	TZGYLMFRYGHMKT-UHFFFAOYSA-N	1	2	441.531	4.390	1	5		IIBFLO
O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-]	ZINC000013608799	562997602	/nfs/dbraw/zinc/99/76/02/562997602.db2.gz	TYHIPEJQVKIDKD-ONEGZZNKSA-N	1	2	449.338	4.010	1	5		IIBFLO