smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000096006176	185062847	/nfs/dbraw/zinc/06/28/47/185062847.db2.gz	UAEIJJIKQZVCDB-CLTKARDFSA-N	-2	0	293.235	0.879	50	5		CCBARL
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)[N-]C2=O)c1[O-]	ZINC000032109638	295027184	/nfs/dbraw/zinc/02/71/84/295027184.db2.gz	OTQVLHHOICBIES-XVNBXDOJSA-N	-2	0	279.208	0.489	50	5		CCBARL
O=C([O-])CCC(CCC(=O)[O-])(CCC(=O)[O-])[N+](=O)[O-]	ZINC000002149737	169776981	/nfs/dbraw/zinc/77/69/81/169776981.db2.gz	JCMYUFMDOYGRKD-UHFFFAOYSA-N	-3	0	277.229	0.596	50	5		CCBARL
O=C([O-])/C=C/C(=O)Nc1cc([O-])ccc1[N+](=O)[O-]	ZINC000033394571	348145524	/nfs/dbraw/zinc/14/55/24/348145524.db2.gz	BJBBZPROXHUOGW-ONEGZZNKSA-N	-2	0	252.182	0.880	50	5		CCBARL
O=C([O-])c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1[O-]	ZINC000009434508	304285041	/nfs/dbraw/zinc/28/50/41/304285041.db2.gz	OBXUXJZEERWKJF-UHFFFAOYSA-N	-2	0	250.170	0.784	50	5		CCBARL
O=C([O-])CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000002036149	169770744	/nfs/dbraw/zinc/77/07/44/169770744.db2.gz	NOJZBJAFCSWMKC-SECBINFHSA-N	-2	0	296.235	0.643	50	5	in-vitro	CCBARL
O=C([O-])c1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000002565533	304223533	/nfs/dbraw/zinc/22/35/33/304223533.db2.gz	USNQORATWWPXHQ-UHFFFAOYSA-N	-2	0	256.126	0.899	50	5		CCBARL
O=C([O-])c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1CCO	ZINC000038342258	174140357	/nfs/dbraw/zinc/14/03/57/174140357.db2.gz	UQRZPBDHCBJTBQ-UHFFFAOYSA-N	-2	0	293.235	0.307	50	5		CCBARL
CC(=O)Nc1cc([N+](=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	ZINC000005383134	278186829	/nfs/dbraw/zinc/18/68/29/278186829.db2.gz	PVKBHMXHHRPTAV-UHFFFAOYSA-N	-2	0	268.181	0.950	50	5		CCBARL
O=C([O-])Cc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-]	ZINC000002165014	388755767	/nfs/dbraw/zinc/75/57/67/388755767.db2.gz	MGYMVBDMDONXOO-UHFFFAOYSA-N	-2	0	261.211	0.469	50	5		CCBARL
O=C([O-])c1c2ccccc2[nH]c2nc(=O)[n-]c(=O)c1-2	ZINC000001580880	304218075	/nfs/dbraw/zinc/21/80/75/304218075.db2.gz	QBYSISHGTFQZKT-UHFFFAOYSA-N	-2	0	257.205	0.463	50	5		CCBARL
O=C([O-])COc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000004761449	170013524	/nfs/dbraw/zinc/01/35/24/170013524.db2.gz	YMMXSACQDYBNGZ-UHFFFAOYSA-N	-2	0	271.181	0.522	50	5		CCBARL
O=c1[n-]c(C=Cc2cccnc2)nc([O-])c1[N+](=O)[O-]	ZINC000009235082	170367917	/nfs/dbraw/zinc/36/79/17/170367917.db2.gz	DGUKINSFYXIMIL-ONEGZZNKSA-N	-2	0	260.209	0.949	50	5		CCBARL
O=CN[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000004673291	169997065	/nfs/dbraw/zinc/99/70/65/169997065.db2.gz	HPCIVXXCNSHKNU-ZETCQYMHSA-N	-2	0	254.198	0.042	50	5		CCBARL
O=c1[n-]c(C=Cc2ccccn2)nc([O-])c1[N+](=O)[O-]	ZINC000013955256	348031108	/nfs/dbraw/zinc/03/11/08/348031108.db2.gz	AFCDBYJMPIKCJG-SNAWJCMRSA-N	-2	0	260.209	0.949	50	5		CCBARL
O=C([O-])/C=C/C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	ZINC000033910539	348148161	/nfs/dbraw/zinc/14/81/61/348148161.db2.gz	JRMQUDSCPXWMBC-ONEGZZNKSA-N	-2	0	252.182	0.880	50	5		CCBARL
O=C([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1C(=O)[O-]	ZINC000021983691	304251046	/nfs/dbraw/zinc/25/10/46/304251046.db2.gz	NYZQQLVKJQGAPT-UHFFFAOYSA-N	-2	0	256.126	0.899	50	5		CCBARL
CC(=O)Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000002562576	347969095	/nfs/dbraw/zinc/96/90/95/347969095.db2.gz	LGRLLEACBHQPTE-UHFFFAOYSA-N	-2	0	276.226	0.506	50	5		CCBARL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cn[nH]c2)ccc1[O-]	ZINC000032932346	348141780	/nfs/dbraw/zinc/14/17/80/348141780.db2.gz	PVBSLPHBUFKHFU-UHFFFAOYSA-N	-2	0	284.253	0.824	50	5		CCBARL
O=C([O-])/C=C\C(=O)Nc1cc([O-])ccc1[N+](=O)[O-]	ZINC000031829109	348127832	/nfs/dbraw/zinc/12/78/32/348127832.db2.gz	BJBBZPROXHUOGW-ARJAWSKDSA-N	-2	0	252.182	0.880	50	5		CCBARL
O=C([O-])CNc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000012428281	304069656	/nfs/dbraw/zinc/06/96/56/304069656.db2.gz	ASPWRAXNWZSHIX-UHFFFAOYSA-N	-2	0	285.168	0.698	50	5		CCBARL
O=C([O-])c1cc([N+](=O)[O-])cc(C(=O)[O-])c1C(=O)[O-]	ZINC000002513008	304227723	/nfs/dbraw/zinc/22/77/23/304227723.db2.gz	KIRNHRJGEAFKPM-UHFFFAOYSA-N	-3	0	255.138	0.689	50	5		CCBARL
O=c1[n-]c(C=Cc2ccncc2)nc([O-])c1[N+](=O)[O-]	ZINC000013945543	170611209	/nfs/dbraw/zinc/61/12/09/170611209.db2.gz	AHDGDZKDBJEMND-UPHRSURJSA-N	-2	0	260.209	0.949	50	5		CCBARL
O=C([O-])/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000098210114	185700165	/nfs/dbraw/zinc/70/01/65/185700165.db2.gz	RRPTXYQMIDPGEW-ONEGZZNKSA-N	-2	0	280.192	0.872	50	5		CCBARL
O=C([O-])C[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004517575	347997254	/nfs/dbraw/zinc/99/72/54/347997254.db2.gz	VPBRVQFBZHIBPS-SSDOTTSWSA-N	-2	0	299.195	0.843	50	5		CCBARL
O=CN[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000004673292	347998823	/nfs/dbraw/zinc/99/88/23/347998823.db2.gz	HPCIVXXCNSHKNU-SSDOTTSWSA-N	-2	0	254.198	0.042	50	5		CCBARL
O=C([O-])CNc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000033948582	171827960	/nfs/dbraw/zinc/82/79/60/171827960.db2.gz	YXLLKDIVMDHXCW-UHFFFAOYSA-N	-2	0	285.168	0.698	50	5		CCBARL
O=C([O-])CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000001758360	347962369	/nfs/dbraw/zinc/96/23/69/347962369.db2.gz	NOJZBJAFCSWMKC-VIFPVBQESA-N	-2	0	296.235	0.643	50	5		CCBARL
O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	ZINC000100074119	304217814	/nfs/dbraw/zinc/21/78/14/304217814.db2.gz	MUQNQWRNZSFYBX-UHFFFAOYSA-N	-2	0	273.113	0.815	50	5		CCBARL
O=C([O-])C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000004517574	169976906	/nfs/dbraw/zinc/97/69/06/169976906.db2.gz	VPBRVQFBZHIBPS-ZETCQYMHSA-N	-2	0	299.195	0.843	50	5		CCBARL
O=C([O-])/C=C/C(=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000007036553	170263298	/nfs/dbraw/zinc/26/32/98/170263298.db2.gz	ROENVOKFBNPTEB-ONEGZZNKSA-N	-2	0	252.182	0.880	50	5		CCBARL
O=C([O-])c1c([N+](=O)[O-])ccc([N+](=O)[O-])c1C(=O)[O-]	ZINC000005248656	304217687	/nfs/dbraw/zinc/21/76/87/304217687.db2.gz	MZDSOZBFTCRKNT-UHFFFAOYSA-N	-2	0	256.126	0.899	50	5		CCBARL
O=C([O-])/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000000116540	347939137	/nfs/dbraw/zinc/93/91/37/347939137.db2.gz	XSYPPKQCIDTBGR-ONEGZZNKSA-N	-2	0	252.182	0.880	50	5		CCBARL
COc1cc(/C=C2\NC(=O)[N-]C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000016195079	348045178	/nfs/dbraw/zinc/04/51/78/348045178.db2.gz	SMQIKOBDTSGHIX-KXFIGUGUSA-N	-2	0	279.208	0.489	50	5		CCBARL
O=c1[n-]c(C=Cc2cccnc2)nc([O-])c1[N+](=O)[O-]	ZINC000009010343	170361248	/nfs/dbraw/zinc/36/12/48/170361248.db2.gz	DGUKINSFYXIMIL-ARJAWSKDSA-N	-2	0	260.209	0.949	50	5		CCBARL
CN1CC(C(=O)[O-])(C(=O)[O-])Cc2cc([N+](=O)[O-])ccc21	ZINC000005322614	289864927	/nfs/dbraw/zinc/86/49/27/289864927.db2.gz	SUZWSLRTMZIJTK-UHFFFAOYSA-N	-2	0	280.236	0.743	50	5		CCBARL