smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2ccc(C(=O)[N-]C(C)=O)o2)c([N+](=O)[O-])c1	ZINC000085346814	401914576	/nfs/dbraw/zinc/91/45/76/401914576.db2.gz	QMCGCLLLMBIPBO-UHFFFAOYSA-N	-1	3	304.258	2.140	40	5		DEBBHM
O=[N+]([O-])c1ccc2c(c1)[C@H](O)n1nc(-c3ccccc3)nc1[N-]2	ZINC000009236101	285145653	/nfs/dbraw/zinc/14/56/53/285145653.db2.gz	OLWVPSLQXBVHCZ-AWEZNQCLSA-N	-1	3	309.285	2.450	40	5		DEBBHM
N[C@@H](C(=O)[O-])c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000199810905	563920340	/nfs/dbraw/zinc/92/03/40/563920340.db2.gz	JSRNNDZWCKQWJE-CQSZACIVSA-N	-1	3	302.286	2.258	40	5		DEBBHM
O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1[O-]	ZINC000004995797	181187506	/nfs/dbraw/zinc/18/75/06/181187506.db2.gz	BMPXWMWECGWXNI-UHFFFAOYSA-N	-1	3	304.214	2.428	40	5		DEBBHM
COc1cccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000023993961	182371488	/nfs/dbraw/zinc/37/14/88/182371488.db2.gz	CWTCYUVCNOPRLZ-UHFFFAOYSA-N	-1	3	322.342	2.082	40	5		DEBBHM
COc1c([N+](=O)[O-])cc([N-]C(=O)c2ccco2)cc1[N+](=O)[O-]	ZINC000008560907	401754156	/nfs/dbraw/zinc/75/41/56/401754156.db2.gz	WINAQHFUDRBRNA-UHFFFAOYSA-N	-1	3	307.218	2.357	40	5		DEBBHM
N[C@H](c1nnc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]1)c1ccccc1	ZINC000095533478	402034040	/nfs/dbraw/zinc/03/40/40/402034040.db2.gz	AQLKUZJDVJBJEN-ZDUSSCGKSA-N	-1	3	311.301	2.134	40	5		DEBBHM
N[C@H](c1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1)c1ccccc1	ZINC000095533478	402034043	/nfs/dbraw/zinc/03/40/43/402034043.db2.gz	AQLKUZJDVJBJEN-ZDUSSCGKSA-N	-1	3	311.301	2.134	40	5		DEBBHM
Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(Cl)ccc1[O-]	ZINC000000343323	401694861	/nfs/dbraw/zinc/69/48/61/401694861.db2.gz	SSJMHOCZEAAHQU-UHFFFAOYSA-N	-1	3	310.697	2.097	40	5		DEBBHM
O=C(Nc1ccc([O-])cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003123758	401721781	/nfs/dbraw/zinc/72/17/81/401721781.db2.gz	UGZXORHTRUGXFV-UHFFFAOYSA-N	-1	3	303.230	2.461	40	5		DEBBHM
CCOC(=O)C([O-])=Cc1c(Br)cccc1[N+](=O)[O-]	ZINC000090462137	185297912	/nfs/dbraw/zinc/29/79/12/185297912.db2.gz	PMPDZGIUYJJZHL-UHFFFAOYSA-N	-1	3	316.107	2.032	40	5		DEBBHM
N[C@H](C(=O)[O-])c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000199810878	563920338	/nfs/dbraw/zinc/92/03/38/563920338.db2.gz	JSRNNDZWCKQWJE-AWEZNQCLSA-N	-1	3	302.286	2.258	40	5		DEBBHM
CCc1ccc(C=Cc2[n-]c3ncnn3c(=O)c2[N+](=O)[O-])cc1	ZINC000012413215	401785232	/nfs/dbraw/zinc/78/52/32/401785232.db2.gz	LHHRAYWLJFOQPY-BQYQJAHWSA-N	-1	3	311.301	2.471	40	5		DEBBHM
Cn1cnc([N+](=O)[O-])c1Sc1nc2ccc([N+](=O)[O-])cc2[n-]1	ZINC000013220249	401797707	/nfs/dbraw/zinc/79/77/07/401797707.db2.gz	LZKIRLIUPOKKBU-UHFFFAOYSA-N	-1	3	320.290	2.264	40	5		DEBBHM
Cn1cnc([N+](=O)[O-])c1Sc1nc2cc([N+](=O)[O-])ccc2[n-]1	ZINC000013220249	401797710	/nfs/dbraw/zinc/79/77/10/401797710.db2.gz	LZKIRLIUPOKKBU-UHFFFAOYSA-N	-1	3	320.290	2.264	40	5		DEBBHM
N[C@@H](c1nnc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]1)c1ccccc1	ZINC000095533479	402034051	/nfs/dbraw/zinc/03/40/51/402034051.db2.gz	AQLKUZJDVJBJEN-CYBMUJFWSA-N	-1	3	311.301	2.134	40	5		DEBBHM
N[C@@H](c1n[nH]c(-c2ccc([O-])c([N+](=O)[O-])c2)n1)c1ccccc1	ZINC000095533479	402034053	/nfs/dbraw/zinc/03/40/53/402034053.db2.gz	AQLKUZJDVJBJEN-CYBMUJFWSA-N	-1	3	311.301	2.134	40	5		DEBBHM
Cc1ncc(CO)c(CNSc2ccc([N+](=O)[O-])cc2)c1[O-]	ZINC000006275608	181325834	/nfs/dbraw/zinc/32/58/34/181325834.db2.gz	LNMBQHFFXHSRND-UHFFFAOYSA-N	-1	3	321.358	2.293	40	5		DEBBHM
O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccccc1[O-]	ZINC000193411022	534671913	/nfs/dbraw/zinc/67/19/13/534671913.db2.gz	BAGMELGEVRRSMG-UHFFFAOYSA-N	-1	3	305.315	2.426	40	5		DEBBHM
COc1ccc([N-]C(=S)NC(=O)C(C)(C)C)c([N+](=O)[O-])c1	ZINC000003953445	181058965	/nfs/dbraw/zinc/05/89/65/181058965.db2.gz	SLWZVQUELDSSOK-UHFFFAOYSA-N	-1	3	311.363	2.463	40	5		DEBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccc(F)c1	ZINC000113941821	194622496	/nfs/dbraw/zinc/62/24/96/194622496.db2.gz	UCGYDRZTASCXIP-UHFFFAOYSA-N	-1	3	310.306	2.212	40	5		DEBBHM
COc1ccc(NC(=S)NN=c2[n-]cccc2[N+](=O)[O-])cc1	ZINC000408587275	534181283	/nfs/dbraw/zinc/18/12/83/534181283.db2.gz	SUJLIVZAGYJASN-UHFFFAOYSA-N	-1	3	319.346	2.312	40	5		DEBBHM
O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccn3)[n-]2)nc1	ZINC000073742174	354979574	/nfs/dbraw/zinc/97/95/74/354979574.db2.gz	OKNSWQOMNCHGGL-UHFFFAOYSA-N	-1	3	300.303	2.321	40	5		DEBBHM
O=[N+]([O-])c1ccc(Sc2nc(-c3ccccn3)n[n-]2)nc1	ZINC000073742174	354979579	/nfs/dbraw/zinc/97/95/79/354979579.db2.gz	OKNSWQOMNCHGGL-UHFFFAOYSA-N	-1	3	300.303	2.321	40	5		DEBBHM
O=[N+]([O-])c1ccc(Sc2n[n-]c(-c3ccccn3)n2)nc1	ZINC000073742174	354979584	/nfs/dbraw/zinc/97/95/84/354979584.db2.gz	OKNSWQOMNCHGGL-UHFFFAOYSA-N	-1	3	300.303	2.321	40	5		DEBBHM
O=[N+]([O-])c1ccc2c(c1)[C@@H](O)n1nc(-c3ccccc3)nc1[N-]2	ZINC000009236100	285144393	/nfs/dbraw/zinc/14/43/93/285144393.db2.gz	OLWVPSLQXBVHCZ-CQSZACIVSA-N	-1	3	309.285	2.450	40	5		DEBBHM
O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1cnccn1	ZINC000006382953	181335607	/nfs/dbraw/zinc/33/56/07/181335607.db2.gz	IBWXNRCQUBCBTN-UHFFFAOYSA-N	-1	3	301.287	2.194	40	5		DEBBHM
O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1cnccn1	ZINC000006382953	181335611	/nfs/dbraw/zinc/33/56/11/181335611.db2.gz	IBWXNRCQUBCBTN-UHFFFAOYSA-N	-1	3	301.287	2.194	40	5		DEBBHM
Nc1ncnc([N-]N=c2[nH]c3ccccc3s2)c1[N+](=O)[O-]	ZINC000005673717	181270293	/nfs/dbraw/zinc/27/02/93/181270293.db2.gz	LTDLNKLXHREZIB-UHFFFAOYSA-N	-1	3	303.307	2.016	40	5		DEBBHM
COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)[N-]C(C)=O)o1	ZINC000085346830	277938569	/nfs/dbraw/zinc/93/85/69/277938569.db2.gz	SUTVHSLJGVKXEK-UHFFFAOYSA-N	-1	3	304.258	2.140	40	5		DEBBHM
COC(=O)c1cc([N+](=O)[O-])c([N-]Cc2ccco2)c([N+](=O)[O-])c1	ZINC000026508884	274000663	/nfs/dbraw/zinc/00/06/63/274000663.db2.gz	BOUMDOFNQQNTQZ-UHFFFAOYSA-N	-1	3	321.245	2.495	40	5		DEBBHM
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)[N-]C(C)=O)o1	ZINC000085346801	401914663	/nfs/dbraw/zinc/91/46/63/401914663.db2.gz	MRFOZCJXUKLUFW-UHFFFAOYSA-N	-1	3	304.258	2.140	40	5		DEBBHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]Cc2ccco2)ccc1Cl	ZINC000004713577	181141143	/nfs/dbraw/zinc/14/11/43/181141143.db2.gz	IDPWHJNXHARDIW-UHFFFAOYSA-N	-1	3	316.722	2.320	40	5		DEBBHM
COc1ccc(-c2ccc(C(=O)[N-]C(C)=O)o2)cc1[N+](=O)[O-]	ZINC000085346841	401914611	/nfs/dbraw/zinc/91/46/11/401914611.db2.gz	TUEPWNPCWCJWSW-UHFFFAOYSA-N	-1	3	304.258	2.140	40	5		DEBBHM
CCOC(=O)c1c(N)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1=S	ZINC000006463801	181342536	/nfs/dbraw/zinc/34/25/36/181342536.db2.gz	NGYRXKOYVCUVBR-UHFFFAOYSA-N	-1	3	308.319	2.202	40	5		DEBBHM
NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2	ZINC000009142122	257218127	/nfs/dbraw/zinc/21/81/27/257218127.db2.gz	ZWXDMHPICWWKAX-UHFFFAOYSA-N	-1	3	321.314	2.089	40	5		DEBBHM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]N2CCCCC2)c([N+](=O)[O-])c1	ZINC000104139034	275033878	/nfs/dbraw/zinc/03/38/78/275033878.db2.gz	NWHYKFIEQDIMRV-UHFFFAOYSA-N	-1	3	311.254	2.224	40	5		DEBBHM
COc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])o2)cc1[N+](=O)[O-]	ZINC000014258177	401810601	/nfs/dbraw/zinc/81/06/01/401810601.db2.gz	TUDJVWJUXZRDSY-UHFFFAOYSA-N	-1	3	307.218	2.357	40	5		DEBBHM
O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1[O-]	ZINC000408599976	227245003	/nfs/dbraw/zinc/24/50/03/227245003.db2.gz	QAULCWKQBNJEHD-UHFFFAOYSA-N	-1	3	316.269	2.096	40	5		DEBBHM