smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)s4)CC3)cc21	ZINC000028527955	561932611	/nfs/dbraw/zinc/93/26/11/561932611.db2.gz	BTDHZPHBWANBNA-UHFFFAOYSA-N	0	2	602.626	2.919	1	5		KFBFLN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5[N+](=O)[O-])s4)CC3)cc21	ZINC000028528347	561932932	/nfs/dbraw/zinc/93/29/32/561932932.db2.gz	NQMMGHXNEFLXMD-UHFFFAOYSA-N	0	2	602.626	2.919	1	5		KFBFLN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5cccc([N+](=O)[O-])c5)s4)CC3)cc21	ZINC000028528429	561933015	/nfs/dbraw/zinc/93/30/15/561933015.db2.gz	ZEGLXKDQDSFROO-UHFFFAOYSA-N	0	2	602.626	2.919	1	5		KFBFLN
CC(C)[C@H](NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000028712809	561953420	/nfs/dbraw/zinc/95/34/20/561953420.db2.gz	YWPWFFZDKLSEFG-YCVJPRETSA-N	0	2	682.694	2.861	1	5		KFBFLN
CC(C)[C@H](NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000028712809	561953417	/nfs/dbraw/zinc/95/34/17/561953417.db2.gz	YWPWFFZDKLSEFG-YCVJPRETSA-N	0	2	682.694	2.861	1	5		KFBFLN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc(-c3ccc4c(c3)OCO4)n2)cc1	ZINC000082158208	562741099	/nfs/dbraw/zinc/74/10/99/562741099.db2.gz	BODCJRPYCJEFNJ-UHFFFAOYSA-N	0	2	601.535	2.685	1	5		KFBFLN
CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)C[NH3+])[C@]1(C)C(=O)NCCC(=O)[O-]	ZINC000095596023	562776872	/nfs/dbraw/zinc/77/68/72/562776872.db2.gz	FUELQTGWYFWOJC-POVNMVQCSA-N	0	2	554.644	2.771	1	5		KFBFLN
O=c1nc(O)c2c([nH]1)-c1cc3c(cc1N[C@@H]2c1ccccc1[N+](=O)[O-])-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccccc1[N+](=O)[O-])N3	ZINC000096906887	562798923	/nfs/dbraw/zinc/79/89/23/562798923.db2.gz	MZFDAYCIZBNRCM-SZPZYZBQSA-N	0	2	594.500	2.620	1	5		KFBFLN
O=c1nc(O)c2c([nH]1)-c1cc3c(cc1N[C@H]2c1ccccc1[N+](=O)[O-])-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccccc1[N+](=O)[O-])N3	ZINC000096906887	562798922	/nfs/dbraw/zinc/79/89/22/562798922.db2.gz	MZFDAYCIZBNRCM-SZPZYZBQSA-N	0	2	594.500	2.620	1	5		KFBFLN
O=c1nc(O)c2c([nH]1)-c1cc3c(cc1N[C@@H]2c1cccc([N+](=O)[O-])c1)-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1cccc([N+](=O)[O-])c1)N3	ZINC000096906890	562798942	/nfs/dbraw/zinc/79/89/42/562798942.db2.gz	MCFUUEOZHRDMOF-SZPZYZBQSA-N	0	2	594.500	2.620	1	5		KFBFLN
O=c1nc(O)c2c([nH]1)-c1cc3c(cc1N[C@H]2c1cccc([N+](=O)[O-])c1)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)N3	ZINC000096906890	562798941	/nfs/dbraw/zinc/79/89/41/562798941.db2.gz	MCFUUEOZHRDMOF-SZPZYZBQSA-N	0	2	594.500	2.620	1	5		KFBFLN
O=c1nc(O)c2c([nH]1)-c1cc3c(cc1N[C@@H]2c1ccc([N+](=O)[O-])cc1)-c1[nH]c(=O)[nH]c(=O)c1[C@H](c1ccc([N+](=O)[O-])cc1)N3	ZINC000096906893	562798955	/nfs/dbraw/zinc/79/89/55/562798955.db2.gz	CWXAXSKHIKSQOV-SZPZYZBQSA-N	0	2	594.500	2.620	1	5		KFBFLN
O=c1nc(O)c2c([nH]1)-c1cc3c(cc1N[C@H]2c1ccc([N+](=O)[O-])cc1)-c1[nH]c(=O)[nH]c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)N3	ZINC000096906893	562798954	/nfs/dbraw/zinc/79/89/54/562798954.db2.gz	CWXAXSKHIKSQOV-SZPZYZBQSA-N	0	2	594.500	2.620	1	5		KFBFLN
COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(C[C@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	ZINC000101725559	562812036	/nfs/dbraw/zinc/81/20/36/562812036.db2.gz	DGAZLNHJYDOWLG-PHIMTYICSA-N	0	2	534.517	2.899	1	5		KFBFLN
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)c(F)cc2c1=O	ZINC000103231220	562818235	/nfs/dbraw/zinc/81/82/35/562818235.db2.gz	FZWZULHUBJAERE-UHFFFAOYSA-N	0	2	578.601	2.553	1	5		KFBFLN
CCOC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C	ZINC000202703344	562873797	/nfs/dbraw/zinc/87/37/97/562873797.db2.gz	PNEOEYHYJBYYON-IRXDYDNUSA-N	0	2	562.532	2.641	1	5		KFBFLN
CC(C)[C@@]1(n2cc(-c3cc([N+](=O)[O-])ccc3[O-])nn2)Oc2c(cc3ccc(=O)oc3c2CN2CC[NH+](C)CC2)C1=O	ZINC000473086951	562897129	/nfs/dbraw/zinc/89/71/29/562897129.db2.gz	JAVPTLABFBCCDD-MUUNZHRXSA-N	0	2	560.567	2.997	1	5		KFBFLN
CC(C)[C@]1(n2cc(-c3cc([N+](=O)[O-])ccc3[O-])nn2)Oc2c(cc3ccc(=O)oc3c2CN2CC[NH+](C)CC2)C1=O	ZINC000473086952	562897106	/nfs/dbraw/zinc/89/71/06/562897106.db2.gz	JAVPTLABFBCCDD-NDEPHWFRSA-N	0	2	560.567	2.997	1	5		KFBFLN
Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000473108718	562898430	/nfs/dbraw/zinc/89/84/30/562898430.db2.gz	OHGPCSBRCACARF-FQEVSTJZSA-N	0	2	597.648	2.760	1	5		KFBFLN
Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000473108722	562898426	/nfs/dbraw/zinc/89/84/26/562898426.db2.gz	OHGPCSBRCACARF-HXUWFJFHSA-N	0	2	597.648	2.760	1	5		KFBFLN
O=C([O-])C1=C(C[NH+]2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000653735496	562909621	/nfs/dbraw/zinc/90/96/21/562909621.db2.gz	UHSYCVQOYQVJDM-QFQXNSOFSA-N	0	2	690.682	2.687	1	5		KFBFLN