smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1c(O)cc(O)cc1O	157925	342929298	/nfs/dbraw/zinc/92/92/98/342929298.db2.gz	QSVQZFVXAUGEMT-UHFFFAOYSA-N	0	2	171.108	0.712	50	5	in-vitro	ACBALN
CCOC(=O)c1nc([N+](=O)[O-])c[nH]1	66348638	167378264	/nfs/dbraw/zinc/37/82/64/167378264.db2.gz	YSVPLWXCZZORIO-UHFFFAOYSA-N	0	2	185.139	0.495	50	5	in-vitro	ACBALN
CCOC(=O)c1[nH]cnc1[N+](=O)[O-]	1414608	167378821	/nfs/dbraw/zinc/37/88/21/167378821.db2.gz	JFHZQABGMJXACV-UHFFFAOYSA-N	0	2	185.139	0.495	50	5	in-vitro	ACBALN
COC(=O)c1[nH]cnc1[N+](=O)[O-]	4344034	168137130	/nfs/dbraw/zinc/13/71/30/168137130.db2.gz	YGTWILAKCGDEML-UHFFFAOYSA-N	0	2	171.112	0.105	50	5	in-vitro	ACBALN
COc1ccc([N+](=O)[O-])[nH]c1=O	91365508	168260387	/nfs/dbraw/zinc/26/03/87/168260387.db2.gz	DTCBKUGKCBDPNG-UHFFFAOYSA-N	0	2	170.124	0.292	50	5		ACBALN
Cn1cc([N+](=O)[O-])c(=O)[nH]1	95836826	169043841	/nfs/dbraw/zinc/04/38/41/169043841.db2.gz	FERLTMWGMBPYCM-UHFFFAOYSA-N	0	2	143.102	0.034	50	5		ACBALN
NC(=S)c1ccc(N)c([N+](=O)[O-])c1	72284298	169168034	/nfs/dbraw/zinc/16/80/34/169168034.db2.gz	RXSJRZVMWAJUGL-UHFFFAOYSA-N	0	2	197.219	0.811	50	5		ACBALN
Nc1c([N+](=O)[O-])c(Cl)n[nH]c1=O	4059783	169282772	/nfs/dbraw/zinc/28/27/72/169282772.db2.gz	RBRFPONTIADALF-UHFFFAOYSA-N	0	2	190.546	0.326	50	5		ACBALN
O=[N+]([O-])C[C@H](O)C(F)(F)F	4289160	171011641	/nfs/dbraw/zinc/01/16/41/171011641.db2.gz	OKGNJIYNSOKKFT-REOHCLBHSA-N	0	2	159.063	0.186	50	5		ACBALN
O=[N+]([O-])C[C@@H](O)C(F)(F)F	4289161	171011968	/nfs/dbraw/zinc/01/19/68/171011968.db2.gz	OKGNJIYNSOKKFT-UWTATZPHSA-N	0	2	159.063	0.186	50	5		ACBALN
O=[N+]([O-])c1nc[nH]c1[N+](=O)[O-]	4468969	171013006	/nfs/dbraw/zinc/01/30/06/171013006.db2.gz	CCRNCEKMSVYFLU-UHFFFAOYSA-N	0	2	158.073	0.226	50	5	in-vitro	ACBALN
O=c1[nH]ccc(O)c1[N+](=O)[O-]	12360011	171025474	/nfs/dbraw/zinc/02/54/74/171025474.db2.gz	BKYGVGWYPFVKTK-UHFFFAOYSA-N	0	2	156.097	0.401	50	5	in-vitro	ACBALN
NC(=O)c1cc([N+](=O)[O-])ccc1O	30714511	171049020	/nfs/dbraw/zinc/04/90/20/171049020.db2.gz	SVIKHLOGVRDSGQ-UHFFFAOYSA-N	0	2	182.135	0.399	50	5	in-vitro	ACBALN
O=[N+]([O-])c1cc(CO)ccc1O	36072263	171059799	/nfs/dbraw/zinc/05/97/99/171059799.db2.gz	IMLGJYRKLCMJPI-UHFFFAOYSA-N	0	2	169.136	0.793	50	5	in-vitro	ACBALN
O=[N+]([O-])c1c(O)cccc1CO	72207488	171110359	/nfs/dbraw/zinc/11/03/59/171110359.db2.gz	DCEWMNYPPSLSLQ-UHFFFAOYSA-N	0	2	169.136	0.793	50	5		ACBALN
O=[N+]([O-])c1ncccc1O	96838587	171141887	/nfs/dbraw/zinc/14/18/87/171141887.db2.gz	QBPDSKPWYWIHGA-UHFFFAOYSA-N	0	2	140.098	0.695	50	5	in-vitro	ACBALN
NC(=O)c1ccc([N+](=O)[O-])c(O)c1	96868747	171142347	/nfs/dbraw/zinc/14/23/47/171142347.db2.gz	RTPMRHZARSJGKC-UHFFFAOYSA-N	0	2	182.135	0.399	50	5		ACBALN
O=[N+]([O-])c1ccc2c(c1)nnn2O	3096058	342980653	/nfs/dbraw/zinc/98/06/53/342980653.db2.gz	ONFJCEGMFWISPI-UHFFFAOYSA-N	0	2	180.123	0.577	50	5	in-vitro	ACBALN
Cc1c([N+](=O)[O-])c[nH]c(=O)c1[N+](=O)[O-]	5285797	343000784	/nfs/dbraw/zinc/00/07/84/343000784.db2.gz	NCXXHBCMRXSTLW-UHFFFAOYSA-N	0	2	199.122	0.912	50	5		ACBALN
Cc1nc2[nH]cnn2c(=O)c1[N+](=O)[O-]	12372232	343029630	/nfs/dbraw/zinc/02/96/30/343029630.db2.gz	ZGGQMTZNONPOPK-UHFFFAOYSA-N	0	2	195.138	0.047	50	5		ACBALN
CNC(=O)c1cc([N+](=O)[O-])ccc1O	57294254	343336528	/nfs/dbraw/zinc/33/65/28/343336528.db2.gz	XVYKHFQFHSOEHA-UHFFFAOYSA-N	0	2	196.162	0.660	50	5		ACBALN
O=[N+]([O-])c1ccc(O)cn1	2505875	351307026	/nfs/dbraw/zinc/30/70/26/351307026.db2.gz	LJFLBSBHQDJFQT-UHFFFAOYSA-N	0	2	140.098	0.695	50	5	in-vitro	ACBALN
O=[N+]([O-])c1ccncc1O	2599057	351314549	/nfs/dbraw/zinc/31/45/49/351314549.db2.gz	BVXHEFWTMMZHDG-UHFFFAOYSA-N	0	2	140.098	0.695	50	5	in-vitro	ACBALN
O=[N+]([O-])c1cccc2nn[nH]c12	5425412	351343630	/nfs/dbraw/zinc/34/36/30/351343630.db2.gz	UTMDJGPRCLQPBT-UHFFFAOYSA-N	0	2	164.124	0.866	50	5	in-vitro	ACBALN
O=c1[nH]cc([N+](=O)[O-])c2nc[nH]c12	8740049	351358758	/nfs/dbraw/zinc/35/87/58/351358758.db2.gz	UPBLMGMIIRGNIK-UHFFFAOYSA-N	0	2	180.123	0.572	50	5	biogenic	ACBALN
O=[N+]([O-])c1ccc(CO)cc1O	34309598	351437937	/nfs/dbraw/zinc/43/79/37/351437937.db2.gz	YDFRYKXELURVHE-UHFFFAOYSA-N	0	2	169.136	0.793	50	5	in-vitro	ACBALN
O=c1[nH]nc2[nH]cc([N+](=O)[O-])cc1-2	68592596	351595559	/nfs/dbraw/zinc/59/55/59/351595559.db2.gz	RNBOURUUSIHRIZ-UHFFFAOYSA-N	0	2	180.123	0.572	50	5	in-vitro	ACBALN