smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1Nc2cccc([N+](=O)[O-])c2C(=O)C1CC1CC1	ZINC000685937339	570389510	/nfs/dbraw/zinc/38/95/10/570389510.db2.gz	PQWUCARNZQUPSS-UHFFFAOYSA-N	0	2	260.249	2.507	40	5		CFBBLN
O=c1c(CC2CC2)c(O)[nH]c2cccc([N+](=O)[O-])c12	ZINC000685937339	570389512	/nfs/dbraw/zinc/38/95/12/570389512.db2.gz	PQWUCARNZQUPSS-UHFFFAOYSA-N	0	2	260.249	2.507	40	5		CFBBLN
Cc1cc(-c2nc(-c3ccncc3)n[nH]2)ccc1[N+](=O)[O-]	ZINC000040169730	174199870	/nfs/dbraw/zinc/19/98/70/174199870.db2.gz	SXSXUNRBVPFODB-UHFFFAOYSA-N	0	2	281.275	2.750	40	5		CFBBLN
Cc1ccc(O)c(C(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000005542055	170111196	/nfs/dbraw/zinc/11/11/96/170111196.db2.gz	CJSZRZBLQQKBDZ-UHFFFAOYSA-N	0	2	257.245	2.840	40	5		CFBBLN
O=[N+]([O-])c1ccc(Sc2nc(C(F)F)n[nH]2)cc1	ZINC000216903196	382784716	/nfs/dbraw/zinc/78/47/16/382784716.db2.gz	XELJCWKYRCWZAD-UHFFFAOYSA-N	0	2	272.236	2.802	40	5		CFBBLN
O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1	ZINC000108646674	375817155	/nfs/dbraw/zinc/81/71/55/375817155.db2.gz	UVFIOUSCAIYXKB-UHFFFAOYSA-N	0	2	281.271	2.741	40	5		CFBBLN
O=[N+]([O-])c1ccccc1Sc1nc(C(F)F)n[nH]1	ZINC000216903772	382784745	/nfs/dbraw/zinc/78/47/45/382784745.db2.gz	ZGQJPARZDNPYBE-UHFFFAOYSA-N	0	2	272.236	2.802	40	5		CFBBLN
Cc1cccc([N+](=O)[O-])c1NS(=O)(=O)c1ccccc1	ZINC000005598842	170118052	/nfs/dbraw/zinc/11/80/52/170118052.db2.gz	YWQKIGYCWFNEJD-UHFFFAOYSA-N	0	2	292.316	2.704	40	5		CFBBLN
O=[N+]([O-])c1ccccc1Sc1nc(C(F)(F)F)n[nH]1	ZINC000078406538	177338844	/nfs/dbraw/zinc/33/88/44/177338844.db2.gz	MNVXAGHCLJQPKQ-UHFFFAOYSA-N	0	2	290.226	2.883	40	5		CFBBLN
O=c1c2cc([N+](=O)[O-])ccc2[nH]c(O)c1CC1CC1	ZINC000685937460	545574703	/nfs/dbraw/zinc/57/47/03/545574703.db2.gz	VWEKENSIZQDBKU-UHFFFAOYSA-N	0	2	260.249	2.507	40	5		CFBBLN
CCOC(=O)c1cc(=O)c2c(ccc3cc(OC)ccc32)[nH]1	ZINC000017024279	372126344	/nfs/dbraw/zinc/12/63/44/372126344.db2.gz	JCAGJJUJJXSXIA-UHFFFAOYSA-N	0	2	297.310	2.867	40	5		CFBBLN
O=[N+]([O-])c1cc(O)c(Br)cc1Cl	ZINC000059510237	346657313	/nfs/dbraw/zinc/65/73/13/346657313.db2.gz	JDLYCESCXFTEKQ-UHFFFAOYSA-N	0	2	252.451	2.716	40	5		CFBBLN
O=[N+]([O-])c1ccc(Sc2nc(C(F)(F)F)n[nH]2)cc1	ZINC000078406569	177339104	/nfs/dbraw/zinc/33/91/04/177339104.db2.gz	AFVUZTCPFKSNAW-UHFFFAOYSA-N	0	2	290.226	2.883	40	5		CFBBLN
O=[N+]([O-])c1cc(Br)c2cccnc2c1O	ZINC000001598067	371686717	/nfs/dbraw/zinc/68/67/17/371686717.db2.gz	CCIHTNVWACULCZ-UHFFFAOYSA-N	0	2	269.054	2.611	40	5		CFBBLN
O=[N+]([O-])c1cccc(NCc2ccc(O)c([N+](=O)[O-])c2)c1	ZINC000408557531	380941885	/nfs/dbraw/zinc/94/18/85/380941885.db2.gz	OKUQXOLPBQLPGZ-UHFFFAOYSA-N	0	2	289.247	2.821	40	5		CFBBLN
CC(C)CO[C@H](C[N+](=O)[O-])C(Cl)(Cl)Cl	ZINC000001727676	371703425	/nfs/dbraw/zinc/70/34/25/371703425.db2.gz	ZWUXLZYNTSZBLS-ZCFIWIBFSA-N	0	2	264.536	2.675	40	5		CFBBLN
Cc1noc(/C=C\c2ccc(O)c([N+](=O)[O-])c2)c1[N+](=O)[O-]	ZINC000106698149	347732775	/nfs/dbraw/zinc/73/27/75/347732775.db2.gz	CZKYWGONTUXEKH-HYXAFXHYSA-N	0	2	291.219	2.675	40	5		CFBBLN
O=C(/C=C\c1ccccc1)Nc1cc([N+](=O)[O-])ccc1O	ZINC000017024068	372126215	/nfs/dbraw/zinc/12/62/15/372126215.db2.gz	XFFXOTGMZWUHJK-TWGQIWQCSA-N	0	2	284.271	2.952	40	5		CFBBLN
[O-][n+]1c2c3ccccc3n(O)c2cc2ccccc21	ZINC000001583552	304849662	/nfs/dbraw/zinc/84/96/62/304849662.db2.gz	KUKWFUUXEOHYPT-UHFFFAOYSA-N	0	2	250.257	2.818	40	5		CFBBLN
O=Cc1cc([N+](=O)[O-])cc(Cc2ccccc2)c1O	ZINC000034936498	372517840	/nfs/dbraw/zinc/51/78/40/372517840.db2.gz	WAWZBHZWDASKGE-UHFFFAOYSA-N	0	2	257.245	2.704	40	5		CFBBLN
CC(C)CO[C@@H](C[N+](=O)[O-])C(Cl)(Cl)Cl	ZINC000005454122	170100641	/nfs/dbraw/zinc/10/06/41/170100641.db2.gz	ZWUXLZYNTSZBLS-LURJTMIESA-N	0	2	264.536	2.675	40	5		CFBBLN
CCOC(=O)c1cc(=O)c2c(ccc3ccccc32)[nH]1	ZINC000017024283	285961087	/nfs/dbraw/zinc/96/10/87/285961087.db2.gz	FGXRTWKGEIYPIS-UHFFFAOYSA-N	0	2	267.284	2.858	40	5		CFBBLN
O=[N+]([O-])c1ccccc1SNC1N=NC(=S)S1	ZINC000016450555	372107399	/nfs/dbraw/zinc/10/73/99/372107399.db2.gz	ROWPBUKLCWFPQC-UHFFFAOYSA-N	0	2	286.363	2.854	40	5		CFBBLN
O=[N+]([O-])c1ccccc1SNc1n[nH]c(=S)s1	ZINC000016450555	372107404	/nfs/dbraw/zinc/10/74/04/372107404.db2.gz	ROWPBUKLCWFPQC-UHFFFAOYSA-N	0	2	286.363	2.854	40	5		CFBBLN
CC(C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-])=Cc1ccccc1	ZINC000254611926	383468955	/nfs/dbraw/zinc/46/89/55/383468955.db2.gz	HYUVHTILEKQBPA-UQGDGPGGSA-N	0	2	299.286	2.913	40	5		CFBBLN