smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1	ZINC000034930119	401894485	/nfs/dbraw/zinc/89/44/85/401894485.db2.gz	HJPFGQQNQIEPHT-UHFFFAOYSA-N	0	2	317.326	2.427	40	5		DEBBLN
Cc1cc(C)c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(C)c1	ZINC000006201306	353995408	/nfs/dbraw/zinc/99/54/08/353995408.db2.gz	SPSHNTBYZTWECT-SNAWJCMRSA-N	0	2	301.302	2.067	40	5		DEBBLN
COC(=O)c1cccc2c1c(C(=O)OC)cc(O)c2[N+](=O)[O-]	ZINC000003094477	292022701	/nfs/dbraw/zinc/02/27/01/292022701.db2.gz	WIDCXLHZJCVUHU-UHFFFAOYSA-N	0	2	305.242	2.027	40	5		DEBBLN
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(O)cc1	ZINC000005138692	181208906	/nfs/dbraw/zinc/20/89/06/181208906.db2.gz	XYHFQSKAUPPPBY-UHFFFAOYSA-N	0	2	324.314	2.464	40	5	in-vitro	DEBBLN
CN1C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000169650494	290310061	/nfs/dbraw/zinc/31/00/61/290310061.db2.gz	LPFQBRLLIVANGO-MZMPZRCHSA-N	0	2	323.352	2.209	40	5		DEBBLN
COc1ccc(-n2c3ccccc3cc3c(=O)[nH]c(=O)nc2-3)cc1	ZINC000000184305	295050582	/nfs/dbraw/zinc/05/05/82/295050582.db2.gz	KUIDOQMVIDJHLB-UHFFFAOYSA-N	0	2	319.320	2.187	40	5		DEBBLN
CCO/C(=C\c1cc([N+](=O)[O-])ccc1O)c1nnc(N)s1	ZINC000408718409	424934425	/nfs/dbraw/zinc/93/44/25/424934425.db2.gz	MMCBDGPUWUIUPZ-POHAHGRESA-N	0	2	308.319	2.269	40	5		DEBBLN
Cc1noc(C)c1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000007053329	401735601	/nfs/dbraw/zinc/73/56/01/401735601.db2.gz	XGFHLYANEJRAMG-UHFFFAOYSA-N	0	2	311.319	2.309	40	5		DEBBLN
[NH3+][C@H](c1nnc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]1)c1ccccc1	ZINC000095533478	402034034	/nfs/dbraw/zinc/03/40/34/402034034.db2.gz	AQLKUZJDVJBJEN-ZDUSSCGKSA-N	0	2	311.301	2.134	40	5		DEBBLN
O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccco1	ZINC000035275799	303711912	/nfs/dbraw/zinc/71/19/12/303711912.db2.gz	VARZYGWVZYQHIA-UHFFFAOYSA-N	0	2	307.287	2.020	40	5		DEBBLN
Cc1noc(C)c1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000119681715	195015489	/nfs/dbraw/zinc/01/54/89/195015489.db2.gz	UXAPPMGNTQBSKH-UHFFFAOYSA-N	0	2	311.319	2.309	40	5		DEBBLN
[NH3+][C@@H](c1nnc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]1)c1ccccc1	ZINC000095533479	402034046	/nfs/dbraw/zinc/03/40/46/402034046.db2.gz	AQLKUZJDVJBJEN-CYBMUJFWSA-N	0	2	311.301	2.134	40	5		DEBBLN
O=c1nc2n(-c3cccc(F)c3)c3ccccc3cc-2c(=O)[nH]1	ZINC000005387718	401729624	/nfs/dbraw/zinc/72/96/24/401729624.db2.gz	FUQNOQFXSWHXJS-UHFFFAOYSA-N	0	2	307.284	2.318	40	5		DEBBLN
COc1ccc(C2=NN(c3ncccc3[N+](=O)[O-])C(=O)C2)cc1	ZINC000016216447	182037382	/nfs/dbraw/zinc/03/73/82/182037382.db2.gz	KGZIDPZVYAAXJO-UHFFFAOYSA-N	0	2	312.285	2.139	40	5		DEBBLN
O=[N+]([O-])c1cc(I)c2cccnc2c1O	ZINC000001598068	280360848	/nfs/dbraw/zinc/36/08/48/280360848.db2.gz	VHQJPUCOZPIQKO-UHFFFAOYSA-N	0	2	316.054	2.453	40	5		DEBBLN
Cn1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21	ZINC000033936253	401892778	/nfs/dbraw/zinc/89/27/78/401892778.db2.gz	WPJLLTRUBKOIPH-SREVYHEPSA-N	0	2	312.285	2.046	40	5		DEBBLN
CC[NH+]1CCN(c2c(Cl)cc(C(=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000070462684	285338032	/nfs/dbraw/zinc/33/80/32/285338032.db2.gz	OCPMNRCTAQOBPD-UHFFFAOYSA-N	0	2	313.741	2.088	40	5		DEBBLN
CN1C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000038214098	354167120	/nfs/dbraw/zinc/16/71/20/354167120.db2.gz	LPFQBRLLIVANGO-QBIMZIAESA-N	0	2	323.352	2.209	40	5		DEBBLN
COc1ccc(C2=NN(c3ccncc3[N+](=O)[O-])C(=O)C2)cc1	ZINC000016216452	182037010	/nfs/dbraw/zinc/03/70/10/182037010.db2.gz	KSFKXYJXDWSONC-UHFFFAOYSA-N	0	2	312.285	2.139	40	5		DEBBLN
COc1ccc(-c2cc(=O)n(-c3ccncc3[N+](=O)[O-])[nH]2)cc1	ZINC000016216452	182037014	/nfs/dbraw/zinc/03/70/14/182037014.db2.gz	KSFKXYJXDWSONC-UHFFFAOYSA-N	0	2	312.285	2.139	40	5		DEBBLN
O=[N+]([O-])c1cc([N+](=O)[O-])c(NCC(F)(F)F)c([N+](=O)[O-])c1	ZINC000408974409	304801131	/nfs/dbraw/zinc/80/11/31/304801131.db2.gz	ZMOFILCPEHMWGY-UHFFFAOYSA-N	0	2	310.144	2.385	40	5		DEBBLN
CN1C[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000207765333	356268239	/nfs/dbraw/zinc/26/82/39/356268239.db2.gz	LPFQBRLLIVANGO-RPVQJOFSSA-N	0	2	323.352	2.209	40	5		DEBBLN
CN1C[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000408565629	290310172	/nfs/dbraw/zinc/31/01/72/290310172.db2.gz	LPFQBRLLIVANGO-SKDZVZGDSA-N	0	2	323.352	2.209	40	5		DEBBLN