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-])c1ccccc1S(=O)(=O)[N-]c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	ZINC000003112043	552289524	/nfs/dbraw/zinc/28/95/24/552289524.db2.gz	RSBSKTFXXNFZDK-UHFFFAOYSA-N	-2	0	570.561	4.897	40	5		KJBBRL
O=C(OCc1nnc(-c2ccccc2)o1)c1cc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)o2)ccc1Cl	ZINC000100168944	554237919	/nfs/dbraw/zinc/23/79/19/554237919.db2.gz	IWXGLGZMCKWBLD-DHZHZOJOSA-N	-2	0	561.894	4.875	40	5		KJBBRL
O=[N+]([O-])c1ccc([O-])c([N-]S(=O)(=O)CCCCCCCCCCCCS(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000100921931	554521775	/nfs/dbraw/zinc/52/17/75/554521775.db2.gz	JSKSWEXXYNWNCT-UHFFFAOYSA-N	-4	0	602.688	4.999	40	5		KJBBRL
O=C([O-])c1cccc(Sc2cc(OCc3ccccc3)c([N+](=O)[O-])c(C(=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000100933268	554528260	/nfs/dbraw/zinc/52/82/60/554528260.db2.gz	ZTOYTRRDPIVAQM-UHFFFAOYSA-N	-2	0	515.412	4.538	40	5		KJBBRL
Cc1ccc(C(c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)o1	ZINC000103762225	555471593	/nfs/dbraw/zinc/47/15/93/555471593.db2.gz	UACLTCQQDSVYPA-UHFFFAOYSA-N	-2	0	530.497	4.984	40	5		KJBBRL
O=C([O-])c1cc(-n2c(=O)c3ccc4c5ccc6c(=O)n(-c7ccc(O)c(C(=O)[O-])c7)c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)ccc1O	ZINC000150393555	571475016	/nfs/dbraw/zinc/47/50/16/571475016.db2.gz	KRCJDVJIYXYKBG-UHFFFAOYSA-N	-2	0	662.566	4.749	40	5		KJBBRL
CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c-2cc1C	ZINC000271779299	572133503	/nfs/dbraw/zinc/13/35/03/572133503.db2.gz	ZTFBWHOIQNNLGY-UHFFFAOYSA-N	-2	0	530.624	4.667	40	5		KJBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl	ZINC000408602280	572273278	/nfs/dbraw/zinc/27/32/78/572273278.db2.gz	BHMQLUTVHQHCHF-VQHVLOKHSA-N	-2	0	521.313	4.689	40	5		KJBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000408604448	572273973	/nfs/dbraw/zinc/27/39/73/572273973.db2.gz	JITUBUSXHKBFBB-RIYZIHGNSA-N	-2	0	530.493	4.785	40	5		KJBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1	ZINC000408605528	572274467	/nfs/dbraw/zinc/27/44/67/572274467.db2.gz	LWDHPGRMGLEBQS-GQCTYLIASA-N	-2	0	521.313	4.689	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])o1	ZINC000408631115	572287007	/nfs/dbraw/zinc/28/70/07/572287007.db2.gz	CDMLNPDWCZZYAK-RZNTYIFUSA-N	-2	0	528.724	4.993	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408631308	572287304	/nfs/dbraw/zinc/28/73/04/572287304.db2.gz	HILWMIOZVOLIDK-NSIKDUERSA-N	-2	0	574.740	4.570	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])n[nH]1	ZINC000408631466	572287612	/nfs/dbraw/zinc/28/76/12/572287612.db2.gz	JHOWVMKRMGSSGL-RZNTYIFUSA-N	-2	0	527.740	4.728	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408631483	572287597	/nfs/dbraw/zinc/28/75/97/572287597.db2.gz	FCQWOFJLFBVDJI-NSIKDUERSA-N	-2	0	575.724	4.835	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])n[nH]1	ZINC000408631537	572287709	/nfs/dbraw/zinc/28/77/09/572287709.db2.gz	KCYACDKHZUEALE-RZNTYIFUSA-N	-2	0	527.740	4.728	40	5		KJBBRL
O=C([O-])/C(=C/c1cc(I)c([O-])c([N+](=O)[O-])c1)Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408632001	572288324	/nfs/dbraw/zinc/28/83/24/572288324.db2.gz	CKEKGECYVWLIBG-QPEQYQDCSA-N	-2	0	545.698	4.826	40	5		KJBBRL
CCn1c(S/C(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408632820	572289246	/nfs/dbraw/zinc/28/92/46/572289246.db2.gz	KQWPSNMMLMLZCI-IUXPMGMMSA-N	-2	0	551.375	4.576	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])o1	ZINC000408633176	572289863	/nfs/dbraw/zinc/28/98/63/572289863.db2.gz	MABIDPCTFWNJNL-RZNTYIFUSA-N	-2	0	528.724	4.993	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408633363	572290042	/nfs/dbraw/zinc/29/00/42/572290042.db2.gz	XYDZZRCGCAKQHU-NSIKDUERSA-N	-2	0	527.740	4.728	40	5		KJBBRL
CCn1c(S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408634190	572291057	/nfs/dbraw/zinc/29/10/57/572291057.db2.gz	RVURUJDKYBROQD-IUXPMGMMSA-N	-2	0	551.375	4.576	40	5		KJBBRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408634729	572291817	/nfs/dbraw/zinc/29/18/17/572291817.db2.gz	WYZXJCMTKTULCJ-NSIKDUERSA-N	-2	0	528.724	4.993	40	5		KJBBRL
CCn1c(S/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408635118	572292188	/nfs/dbraw/zinc/29/21/88/572292188.db2.gz	YYJPJFBQRAHSHE-IDUWFGFVSA-N	-2	0	551.375	4.576	40	5		KJBBRL
O=C([O-])C(=Cc1cc(I)c([O-])c([N+](=O)[O-])c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408635195	572292336	/nfs/dbraw/zinc/29/23/36/572292336.db2.gz	XXVBNVARALTUDI-QPEQYQDCSA-N	-2	0	544.714	4.561	40	5		KJBBRL
Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409066801	1066826213	/nfs/dbraw/zinc/82/62/13/1066826213.db2.gz	OAWYCYVZQNDUNW-UHFFFAOYSA-N	-2	0	696.989	4.714	40	5		KJBBRL
Cn1c([O-])c(C(c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409066827	1066826189	/nfs/dbraw/zinc/82/61/89/1066826189.db2.gz	MKVMQTGCUVICAG-UHFFFAOYSA-N	-2	0	741.440	4.824	40	5		KJBBRL
Cn1c([O-])c(C(c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409075796	1066836121	/nfs/dbraw/zinc/83/61/21/1066836121.db2.gz	YCFOHKAXSXOELJ-UHFFFAOYSA-N	-2	0	741.440	4.824	40	5		KJBBRL
Cn1c([O-])c(C(c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409095394	1066860034	/nfs/dbraw/zinc/86/00/34/1066860034.db2.gz	HKTCUZBHQJQOMT-UHFFFAOYSA-N	-2	0	652.538	4.605	40	5		KJBBRL
Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409102111	1066871148	/nfs/dbraw/zinc/87/11/48/1066871148.db2.gz	UVCYHOPAFDIPKX-UHFFFAOYSA-N	-2	0	652.538	4.605	40	5		KJBBRL