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(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1C(=O)c1ccc([O-])c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000045202510	563178719	/nfs/dbraw/zinc/17/87/19/563178719.db2.gz	LWPJHJTWXVAWIW-RPBOFIJWSA-N	-1	3	485.540	4.766	1	5		JJBFHM
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)c2c(n1)CCCC2	ZINC000013742168	562987179	/nfs/dbraw/zinc/98/71/79/562987179.db2.gz	SFABNWVQLDOCBF-UHFFFAOYSA-N	-1	3	463.541	4.949	1	5		JJBFHM
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[n-]n2)c2c(n1)CCCC2	ZINC000013742168	562987181	/nfs/dbraw/zinc/98/71/81/562987181.db2.gz	SFABNWVQLDOCBF-UHFFFAOYSA-N	-1	3	463.541	4.949	1	5		JJBFHM
COc1cc([N+](=O)[O-])ccc1[N-]c1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1	ZINC000045291122	563184917	/nfs/dbraw/zinc/18/49/17/563184917.db2.gz	BCCAOEMMLTWKQG-UHFFFAOYSA-N	-1	3	477.930	4.716	1	5		JJBFHM
O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000049037237	563199151	/nfs/dbraw/zinc/19/91/51/563199151.db2.gz	SEYDIFILHSTROH-WTDSWWLTSA-N	-1	3	469.379	4.915	1	5		JJBFHM
COc1ccc([N-]C(=S)NC(=O)c2ccc3c(c2)Sc2ccccc2O3)c([N+](=O)[O-])c1	ZINC000005596944	562934492	/nfs/dbraw/zinc/93/44/92/562934492.db2.gz	WQOBBGURQULTDJ-UHFFFAOYSA-N	-1	3	453.501	4.987	1	5		JJBFHM
CC(C)(C)c1cc(C(=O)Cn2c3ccc([N+](=O)[O-])cc3nc2NCCCO)cc(C(C)(C)C)c1[O-]	ZINC000053298534	563205748	/nfs/dbraw/zinc/20/57/48/563205748.db2.gz	OFCRRQTVAKGWOA-UHFFFAOYSA-N	-1	3	482.581	4.922	1	5		JJBFHM
COc1cc2oc3cc(OC)c(OC)c(C=CC(C)(C)O)c3c([O-])c-2c(=O)c1CC=C(C)C	ZINC000095913676	560056447	/nfs/dbraw/zinc/05/64/47/560056447.db2.gz	SPRXFHBMQQEVDG-KHPPLWFESA-N	-1	3	454.519	4.970	1	5	biogenic,in-vitro	JJBFHM
COc1cc2oc3cc(OC)c(OC)c(C=CC(C)(C)O)c3c(=O)c2c([O-])c1CC=C(C)C	ZINC000095913676	560056448	/nfs/dbraw/zinc/05/64/48/560056448.db2.gz	SPRXFHBMQQEVDG-KHPPLWFESA-N	-1	3	454.519	4.970	1	5	biogenic,in-vitro	JJBFHM
CC(C)(C)c1cc(C(=O)Cn2c3cc([N+](=O)[O-])ccc3nc2NCCCO)cc(C(C)(C)C)c1[O-]	ZINC000053229348	563205234	/nfs/dbraw/zinc/20/52/34/563205234.db2.gz	ZTYGXGANQAEXEB-UHFFFAOYSA-N	-1	3	482.581	4.922	1	5		JJBFHM
CCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000028757997	563077942	/nfs/dbraw/zinc/07/79/42/563077942.db2.gz	YCHVCMSUKVFUIE-UHFFFAOYSA-N	-1	3	481.516	4.543	1	5		JJBFHM
CCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000028757997	563077943	/nfs/dbraw/zinc/07/79/43/563077943.db2.gz	YCHVCMSUKVFUIE-UHFFFAOYSA-N	-1	3	481.516	4.543	1	5		JJBFHM
O=c1cc(OCCCN2CCN(c3cccc(Cl)c3)CC2)cc2oc3ccccc3c([O-])c1-2	ZINC000040891539	563152998	/nfs/dbraw/zinc/15/29/98/563152998.db2.gz	WQRZYYVUELXYCN-UHFFFAOYSA-N	-1	3	464.949	4.896	1	5		JJBFHM
O=c1c2ccccc2oc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc([O-])c12	ZINC000040891539	563152999	/nfs/dbraw/zinc/15/29/99/563152999.db2.gz	WQRZYYVUELXYCN-UHFFFAOYSA-N	-1	3	464.949	4.896	1	5		JJBFHM
O=C([N-]c1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000040891832	563153190	/nfs/dbraw/zinc/15/31/90/563153190.db2.gz	WHFANIIIOIBVGA-UHFFFAOYSA-N	-1	3	485.891	4.751	1	5		JJBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(CN4CCSCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945591	563006692	/nfs/dbraw/zinc/00/66/92/563006692.db2.gz	CYKPPNRVHKJXHI-UHFFFAOYSA-N	-1	3	480.593	4.808	1	5		JJBFHM
O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCN1C(=O)c1ccc([O-])c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000045202508	563178758	/nfs/dbraw/zinc/17/87/58/563178758.db2.gz	LWPJHJTWXVAWIW-DQEYMECFSA-N	-1	3	485.540	4.766	1	5		JJBFHM
COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)c(OC)c1	ZINC000045245322	563181597	/nfs/dbraw/zinc/18/15/97/563181597.db2.gz	CVFXBGIOWQDKLH-WUXMJOGZSA-N	-1	3	460.446	4.518	1	5		JJBFHM
O=C(C=Cc1ccc(-c2c[nH]cn2)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000045287554	563184211	/nfs/dbraw/zinc/18/42/11/563184211.db2.gz	GCPFGFXUTLVIFY-KGVSQERTSA-N	-1	3	466.457	4.891	1	5		JJBFHM
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccc([O-])c([N+](=O)[O-])c2CC[C@@H]1N1CCCC1	ZINC000027857770	563052059	/nfs/dbraw/zinc/05/20/59/563052059.db2.gz	XSXJTNWSORISBN-UGKGYDQZSA-N	-1	3	478.376	4.760	1	5		JJBFHM