smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C[C@@H](NC2CCN(c3ccc([N+](=O)[O-])cn3)CC2)C(=O)N1Cc1ccc(Cl)cc1	ZINC000018217950	569316104	/nfs/dbraw/zinc/31/61/04/569316104.db2.gz	ITWYJFOEJBVCRG-GOSISDBHSA-N	0	3	443.891	2.529	50	5		IFBAHN
CCOc1cc(CNCC(C)(C)C(=O)OC)ccc1OCCn1c(C)ncc1[N+](=O)[O-]	ZINC000095997167	569378894	/nfs/dbraw/zinc/37/88/94/569378894.db2.gz	YWTKBRJKYOOOLQ-UHFFFAOYSA-N	0	3	434.493	2.866	50	5		IFBAHN
Cc1[nH]nc2c1C(c1cnn(C)c1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2	ZINC000013961108	557006548	/nfs/dbraw/zinc/00/65/48/557006548.db2.gz	SGKNWFDDPARLJC-HNNXBMFYSA-N	0	3	429.400	2.750	50	5		IFBAHN
CCN1CCN(CCc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1	ZINC000009016006	569496751	/nfs/dbraw/zinc/49/67/51/569496751.db2.gz	MMTGWKLLQKWUCM-UHFFFAOYSA-N	0	3	436.516	2.914	50	5		IFBAHN
Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCC1CCN(C[C@@H](O)c2ccccc2)CC1	ZINC000095433128	569366444	/nfs/dbraw/zinc/36/64/44/569366444.db2.gz	GXBBLSQFLLPNBX-OAQYLSRUSA-N	0	3	447.557	2.936	50	5		IFBAHN
O=C(NCc1cccnc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12	ZINC000169681778	568992631	/nfs/dbraw/zinc/99/26/31/568992631.db2.gz	VZBSOCFWHSXVQX-GMAHTHKFSA-N	0	3	435.528	2.912	50	5		IFBAHN
CN1CCN(CCCNC(=O)c2ccc3c4nc5ccccc5n4c(=S)[nH]c3c2)CC1	ZINC000020618198	523900139	/nfs/dbraw/zinc/90/01/39/523900139.db2.gz	VFADJQVXNYQAKT-UHFFFAOYSA-N	0	3	434.569	2.692	50	5		IFBAHN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1	ZINC000006126272	556076624	/nfs/dbraw/zinc/07/66/24/556076624.db2.gz	MPISFELVZBGMJX-UHFFFAOYSA-N	0	3	444.557	2.566	50	5		IFBAHN
O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12	ZINC000169681777	568992595	/nfs/dbraw/zinc/99/25/95/568992595.db2.gz	VZBSOCFWHSXVQX-GGAORHGYSA-N	0	3	435.528	2.912	50	5		IFBAHN
O=C1NC(=O)C2(CCN(Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)CC2)N1	ZINC000095468606	569371425	/nfs/dbraw/zinc/37/14/25/569371425.db2.gz	UNSBNEICJXDIRF-UHFFFAOYSA-N	0	3	449.261	2.791	50	5		IFBAHN
CC(C)(C)OC(=O)N1CC[C@H](NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1	ZINC000328589593	569316735	/nfs/dbraw/zinc/31/67/35/569316735.db2.gz	SZJZFVWTAYNJCZ-KRWDZBQOSA-N	0	3	441.550	2.994	50	5		IFBAHN
CCN(CC)[C@@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccsc1	ZINC000031195716	569454712	/nfs/dbraw/zinc/45/47/12/569454712.db2.gz	PHPGZENOUGLMOX-SFHVURJKSA-N	0	3	432.550	2.966	50	5		IFBAHN
CCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c([N+](=O)[O-])cc2c1=O	ZINC000009009539	132226431	/nfs/dbraw/zinc/22/64/31/132226431.db2.gz	IADFMVSUYAXBAL-UHFFFAOYSA-N	0	3	440.431	2.624	50	5		IFBAHN
CC(C)C[C@@H](CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)N1CCCC1	ZINC000012522918	519213311	/nfs/dbraw/zinc/21/33/11/519213311.db2.gz	YKLCAGVBTQVTJO-SFHVURJKSA-N	0	3	440.566	2.538	50	5		IFBAHN
O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12	ZINC000035870414	526767301	/nfs/dbraw/zinc/76/73/01/526767301.db2.gz	VZBSOCFWHSXVQX-FYYLOGMGSA-N	0	3	435.528	2.912	50	5		IFBAHN
Cc1[nH]nc2c1C(c1cnn(C)c1)c1c3nc(-c4ccc([N+](=O)[O-])cc4)nn3cnc1O2	ZINC000013961109	557004656	/nfs/dbraw/zinc/00/46/56/557004656.db2.gz	SGKNWFDDPARLJC-OAHLLOKOSA-N	0	3	429.400	2.750	50	5		IFBAHN
O=C1C[C@H](NC2CCN(c3ccc([N+](=O)[O-])cn3)CC2)C(=O)N1Cc1ccc(Cl)cc1	ZINC000100210052	557367884	/nfs/dbraw/zinc/36/78/84/557367884.db2.gz	ITWYJFOEJBVCRG-SFHVURJKSA-N	0	3	443.891	2.529	50	5		IFBAHN
CC(C)C[C@H](CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)N1CCCC1	ZINC000012522919	519354198	/nfs/dbraw/zinc/35/41/98/519354198.db2.gz	YKLCAGVBTQVTJO-GOSISDBHSA-N	0	3	440.566	2.538	50	5		IFBAHN
O=C(NCc1cccnc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12	ZINC000035870415	526768629	/nfs/dbraw/zinc/76/86/29/526768629.db2.gz	VZBSOCFWHSXVQX-JTHBVZDNSA-N	0	3	435.528	2.912	50	5		IFBAHN
Cc1nc(N2CCN(C3CCCC3)CC2)nc(N2CCN(C3CCCC3)CC2)c1[N+](=O)[O-]	ZINC000095446215	569367392	/nfs/dbraw/zinc/36/73/92/569367392.db2.gz	NRGJFMPHIQCLKX-UHFFFAOYSA-N	0	3	443.596	2.822	50	5		IFBAHN
O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1CCN2CCC[C@@H]2C1	ZINC000002767888	569420762	/nfs/dbraw/zinc/42/07/62/569420762.db2.gz	KGLCMGOKOOPRCV-OAHLLOKOSA-N	0	3	434.294	2.522	50	5		IFBAHN
CCN(CC)[C@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccsc1	ZINC000031195720	569454689	/nfs/dbraw/zinc/45/46/89/569454689.db2.gz	PHPGZENOUGLMOX-GOSISDBHSA-N	0	3	432.550	2.966	50	5		IFBAHN
CC(C)(C)OC(=O)N1CC[C@@H](NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1	ZINC000328589594	569316715	/nfs/dbraw/zinc/31/67/15/569316715.db2.gz	SZJZFVWTAYNJCZ-QGZVFWFLSA-N	0	3	441.550	2.994	50	5		IFBAHN
CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc1=O)CCC2	ZINC000009745637	569565681	/nfs/dbraw/zinc/56/56/81/569565681.db2.gz	VSFIOBJRBYCAKB-UHFFFAOYSA-N	0	3	445.545	2.713	50	5		IFBAHN
CNS(=O)(=O)c1ccc(NC[C@H](c2cccc(OC)c2)N2CCCC2)c([N+](=O)[O-])c1	ZINC000013038931	569307621	/nfs/dbraw/zinc/30/76/21/569307621.db2.gz	FSXZRFPZKXYJHF-HXUWFJFHSA-N	0	3	434.518	2.761	50	5		IFBAHN
CNS(=O)(=O)c1ccc(NC[C@@H](c2cccc(OC)c2)N2CCCC2)c([N+](=O)[O-])c1	ZINC000013038932	569307633	/nfs/dbraw/zinc/30/76/33/569307633.db2.gz	FSXZRFPZKXYJHF-FQEVSTJZSA-N	0	3	434.518	2.761	50	5		IFBAHN
O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1CCN2CCC[C@H]2C1	ZINC000002767887	569420818	/nfs/dbraw/zinc/42/08/18/569420818.db2.gz	KGLCMGOKOOPRCV-HNNXBMFYSA-N	0	3	434.294	2.522	50	5		IFBAHN
Cc1[nH]nc2c1C(c1cnn(C)c1)c1c3nc(-c4ccccc4[N+](=O)[O-])nn3cnc1O2	ZINC000017096387	569172922	/nfs/dbraw/zinc/17/29/22/569172922.db2.gz	FUBQEBYHJHEBEX-HNNXBMFYSA-N	0	3	429.400	2.750	50	5		IFBAHN
CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc1=O)CCC2	ZINC000009745628	569565677	/nfs/dbraw/zinc/56/56/77/569565677.db2.gz	YBFMAFGDRADYTM-UHFFFAOYSA-N	0	3	445.545	2.713	50	5		IFBAHN
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1	ZINC000002765262	562930205	/nfs/dbraw/zinc/93/02/05/562930205.db2.gz	TUWYFZVRAYPQFE-UHFFFAOYSA-N	0	3	444.557	2.566	50	5		IFBAHN
Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCC1CCN(C[C@H](O)c2ccccc2)CC1	ZINC000095433127	569366501	/nfs/dbraw/zinc/36/65/01/569366501.db2.gz	GXBBLSQFLLPNBX-NRFANRHFSA-N	0	3	447.557	2.936	50	5		IFBAHN
CC[C@H](O)CN1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1	ZINC000034695248	557849080	/nfs/dbraw/zinc/84/90/80/557849080.db2.gz	HYEAQAWATDYHMG-INIZCTEOSA-N	0	3	447.499	2.746	50	5		IFBAHN
Cc1[nH]nc2c1C(c1cnn(C)c1)c1c3nc(-c4ccccc4[N+](=O)[O-])nn3cnc1O2	ZINC000017096388	569173047	/nfs/dbraw/zinc/17/30/47/569173047.db2.gz	FUBQEBYHJHEBEX-OAHLLOKOSA-N	0	3	429.400	2.750	50	5		IFBAHN
COc1ccc(NC(=O)CCN2CCC(C(=O)Nc3cccnc3)CC2)c([N+](=O)[O-])c1	ZINC000079111140	569326165	/nfs/dbraw/zinc/32/61/65/569326165.db2.gz	DJJZFUSSMDCLHE-UHFFFAOYSA-N	0	3	427.461	2.678	50	5		IFBAHN
CCCN1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)CC1	ZINC000020155107	569353669	/nfs/dbraw/zinc/35/36/69/569353669.db2.gz	PLDHKPDQKQYCRX-UHFFFAOYSA-N	0	3	437.500	2.830	50	5		IFBAHN