smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000021983972	491119750	/nfs/dbraw/zinc/11/97/50/491119750.db2.gz	JQQJZFRFDFGUPU-QMMMGPOBSA-N	1	2	210.189	0.768	40	5		BCBBLO
C[C@@H]1[C@@H](C)[NH+]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000001607781	387070080	/nfs/dbraw/zinc/07/00/80/387070080.db2.gz	VKUQQJFQNDTATQ-IWSPIJDZSA-N	1	2	240.263	0.245	40	5	in-vitro	BCBBLO
O=[N+]([O-])c1ccn(CC[NH+]2CCOCC2)n1	ZINC000114015782	398308721	/nfs/dbraw/zinc/30/87/21/398308721.db2.gz	WUUOYCBAZSXMST-UHFFFAOYSA-N	1	2	226.236	0.124	40	5		BCBBLO
O=[N+]([O-])[C@@H]1CC[N@@H+](Cc2ccccc2)[C@H]1O	ZINC000013535499	346951016	/nfs/dbraw/zinc/95/10/16/346951016.db2.gz	GJSZKSQTYVGJMO-MNOVXSKESA-N	1	2	222.244	0.856	40	5		BCBBLO
O=[N+]([O-])[C@H]1CC[N@H+](Cc2ccccc2)[C@@H]1O	ZINC000013535487	343520678	/nfs/dbraw/zinc/52/06/78/343520678.db2.gz	GJSZKSQTYVGJMO-WDEREUQCSA-N	1	2	222.244	0.856	40	5		BCBBLO
O=[N+]([O-])c1ccc(C[NH+]2CC(O)C2)cc1	ZINC000070917040	384464057	/nfs/dbraw/zinc/46/40/57/384464057.db2.gz	UJEJTDCCIWWPBL-UHFFFAOYSA-N	1	2	208.217	0.771	40	5		BCBBLO
O=[N+]([O-])[C@H]1CC[N@H+](Cc2ccccc2)[C@H]1O	ZINC000013535491	343520673	/nfs/dbraw/zinc/52/06/73/343520673.db2.gz	GJSZKSQTYVGJMO-QWRGUYRKSA-N	1	2	222.244	0.856	40	5		BCBBLO
O=[N+]([O-])[C@@H]1CC[N@@H+](Cc2ccccc2)[C@@H]1O	ZINC000013535495	346951326	/nfs/dbraw/zinc/95/13/26/346951326.db2.gz	GJSZKSQTYVGJMO-GHMZBOCLSA-N	1	2	222.244	0.856	40	5		BCBBLO
C[C@@H]1[C@H](C)[N@H+]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000001607605	177417044	/nfs/dbraw/zinc/41/70/44/177417044.db2.gz	VKUQQJFQNDTATQ-HFJXHZNHSA-N	1	2	240.263	0.245	40	5	in-vitro	BCBBLO
C[C@@H]1[C@H](C)[N@@H+]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000001607605	177417046	/nfs/dbraw/zinc/41/70/46/177417046.db2.gz	VKUQQJFQNDTATQ-HFJXHZNHSA-N	1	2	240.263	0.245	40	5	in-vitro	BCBBLO
CN(C)c1[nH+]cnc2[nH]cc([N+](=O)[O-])c21	ZINC000001699648	357154699	/nfs/dbraw/zinc/15/46/99/357154699.db2.gz	YQFACFWPEKRHRY-UHFFFAOYSA-N	1	2	207.193	0.932	40	5		BCBBLO
O=c1[nH]c2ccc([N+](=O)[O-])cc2[n+](=O)[nH]1	ZINC000104281425	384817443	/nfs/dbraw/zinc/81/74/43/384817443.db2.gz	NUTXYTOWZLHEES-UHFFFAOYSA-O	1	2	209.141	0.091	40	5		BCBBLO
COC(=O)[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000014984861	386031153	/nfs/dbraw/zinc/03/11/53/386031153.db2.gz	JQQJZFRFDFGUPU-MRVPVSSYSA-N	1	2	210.189	0.768	40	5		BCBBLO
C[C@H]1[C@H](C)[NH+]1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000002022221	388059536	/nfs/dbraw/zinc/05/95/36/388059536.db2.gz	VKUQQJFQNDTATQ-XHNCKOQMSA-N	1	2	240.263	0.245	40	5	in-vitro	BCBBLO
C[C@H]1[C@H](C)[NH+]1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000013099551	388728238	/nfs/dbraw/zinc/72/82/38/388728238.db2.gz	VKUQQJFQNDTATQ-CIUDSAMLSA-N	1	2	240.263	0.245	40	5		BCBBLO