smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1[N+](=O)[O-]	ZINC000059961025	556392721	/nfs/dbraw/zinc/39/27/21/556392721.db2.gz	AHMYMHAFDCSGTI-UHFFFAOYSA-N	-1	1	426.538	5.172	40	5		IKBBMM
Cc1n[nH]c(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)[O-])n1	ZINC000409191968	556633669	/nfs/dbraw/zinc/63/36/69/556633669.db2.gz	RITNNGWDLKXTPM-CXUHLZMHSA-N	-1	1	448.913	5.044	40	5		IKBBMM
Cc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C(=O)[O-])n[nH]1	ZINC000409191968	556633672	/nfs/dbraw/zinc/63/36/72/556633672.db2.gz	RITNNGWDLKXTPM-CXUHLZMHSA-N	-1	1	448.913	5.044	40	5		IKBBMM
O=c1[n-]c(-c2ccccc2OCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)CCCCC3	ZINC000408987608	556691536	/nfs/dbraw/zinc/69/15/36/556691536.db2.gz	FXAGFWCYBICQRM-UHFFFAOYSA-N	-1	1	447.516	5.820	40	5		IKBBMM
O=c1[n-]c(-c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc2sc3c(c21)CCCCC3	ZINC000408988426	556693945	/nfs/dbraw/zinc/69/39/45/556693945.db2.gz	HYHVTVUPOURGQT-UHFFFAOYSA-N	-1	1	441.896	6.154	40	5		IKBBMM
O=c1[n-]c(-c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)nc2sc3c(c21)CCCC3	ZINC000408991745	556708577	/nfs/dbraw/zinc/70/85/77/556708577.db2.gz	PEAUNFLLTCEZPQ-UHFFFAOYSA-N	-1	1	436.518	5.397	40	5		IKBBMM
Cc1ccc([N+](=O)[O-])cc1-c1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)o1	ZINC000408988449	556910699	/nfs/dbraw/zinc/91/06/99/556910699.db2.gz	HZWAVMMSLMGOLD-UHFFFAOYSA-N	-1	1	435.505	6.200	40	5		IKBBMM
COc1c([N+](=O)[O-])cc([N-]C(=O)c2sc3cc(Cl)ccc3c2Cl)cc1[N+](=O)[O-]	ZINC000021124770	557136118	/nfs/dbraw/zinc/13/61/18/557136118.db2.gz	FUTAUMMIJHXWAH-UHFFFAOYSA-N	-1	1	442.236	5.285	40	5		IKBBMM
O=c1[n-]c(-c2ccccc2OCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c21)CCCC3	ZINC000408735273	557142637	/nfs/dbraw/zinc/14/26/37/557142637.db2.gz	PHTBAYWXUULMFE-UHFFFAOYSA-N	-1	1	433.489	5.430	40	5		IKBBMM
COc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408735248	557142651	/nfs/dbraw/zinc/14/26/51/557142651.db2.gz	OYCJNVYPXVJXHJ-UHFFFAOYSA-N	-1	1	437.477	5.177	40	5		IKBBMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000000851918	557830654	/nfs/dbraw/zinc/83/06/54/557830654.db2.gz	ZWGWFOSMFCGKIU-UHFFFAOYSA-N	-1	1	441.399	5.621	40	5		IKBBMM
CCC(C)(C)[C@H]1CC[C@H]2Oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3[C@@H]2C1	ZINC000006142736	568845249	/nfs/dbraw/zinc/84/52/49/568845249.db2.gz	KLOIUKFRCWQAQR-PAXLWEDBSA-N	-1	1	444.553	5.477	40	5		IKBBMM
O=C([N-]c1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1	ZINC000002346019	569275080	/nfs/dbraw/zinc/27/50/80/569275080.db2.gz	RPCIZFWCANZTEJ-UHFFFAOYSA-N	-1	1	434.260	6.024	40	5		IKBBMM
CCC(C)(C)[C@H]1CC[C@@H]2Oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3[C@@H]2C1	ZINC000006142738	568845243	/nfs/dbraw/zinc/84/52/43/568845243.db2.gz	KLOIUKFRCWQAQR-ZRCAFCQKSA-N	-1	1	444.553	5.477	40	5		IKBBMM
O=[N+]([O-])c1cc(Br)c2ccccc2c1[N-]c1nc2ccccc2nc1Cl	ZINC000408756620	569584162	/nfs/dbraw/zinc/58/41/62/569584162.db2.gz	IJPKEWRURQBDCC-UHFFFAOYSA-N	-1	1	429.661	5.851	40	5		IKBBMM
O=c1[n-]c(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2sc3c(c21)CCCCC3	ZINC000408992637	556708962	/nfs/dbraw/zinc/70/89/62/556708962.db2.gz	UNADQNMZQFVVNG-UHFFFAOYSA-N	-1	1	447.516	5.820	40	5		IKBBMM
Cc1ccc2c(Cl)c(C(=O)[N-]c3nnc(-c4ccc([N+](=O)[O-])cc4)s3)sc2c1	ZINC000009062510	569219576	/nfs/dbraw/zinc/21/95/76/569219576.db2.gz	LTKPDWYASKBQBZ-UHFFFAOYSA-N	-1	1	430.898	5.542	40	5		IKBBMM
Cc1cc([O-])c(C2=Nc3ccccc3N[C@H](c3c4ccccc4cc4ccccc43)C2)c(=O)o1	ZINC000227173222	569431692	/nfs/dbraw/zinc/43/16/92/569431692.db2.gz	CBFKYFUNUOZLOG-DEOSSOPVSA-N	-1	1	446.506	6.638	40	5		IKBBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C3C4CC5CC(C4)CC3C5)cc2)cc1[N+](=O)[O-]	ZINC000409166293	556979811	/nfs/dbraw/zinc/97/98/11/556979811.db2.gz	CVAOLJRZCGRMBJ-UHFFFAOYSA-N	-1	1	426.538	5.244	40	5		IKBBMM
Cc1n[nH]c(SC(=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)[O-])n1	ZINC000409188327	557009047	/nfs/dbraw/zinc/00/90/47/557009047.db2.gz	GPUHKVPWBLVTMB-CXUHLZMHSA-N	-1	1	448.913	5.044	40	5		IKBBMM
Cc1nc(SC(=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000409188327	557009050	/nfs/dbraw/zinc/00/90/50/557009050.db2.gz	GPUHKVPWBLVTMB-CXUHLZMHSA-N	-1	1	448.913	5.044	40	5		IKBBMM
O=c1[n-]c(-c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)nc2ccccc12	ZINC000409256115	557081519	/nfs/dbraw/zinc/08/15/19/557081519.db2.gz	JTPIYMZCZJKYEU-UHFFFAOYSA-N	-1	1	427.338	5.722	40	5		IKBBMM
O=C([N-]c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1sc2cc(Cl)ccc2c1Cl	ZINC000039755617	569481882	/nfs/dbraw/zinc/48/18/82/569481882.db2.gz	YXGWTKDPIGPVAO-UHFFFAOYSA-N	-1	1	435.248	5.419	40	5		IKBBMM
COc1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[n-]3)CCCCC5)o2)c([N+](=O)[O-])c1	ZINC000408988484	556694224	/nfs/dbraw/zinc/69/42/24/556694224.db2.gz	ICFLHHYYQSZEII-UHFFFAOYSA-N	-1	1	437.477	5.510	40	5		IKBBMM
O=c1[n-]c(-c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc2sc3c(c21)CCCCC3	ZINC000408991284	556707499	/nfs/dbraw/zinc/70/74/99/556707499.db2.gz	QBHJNXDMCADXMG-UHFFFAOYSA-N	-1	1	441.896	6.154	40	5		IKBBMM
O=c1[nH]c(C=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)nc([O-])c1[N+](=O)[O-]	ZINC000409330091	557064509	/nfs/dbraw/zinc/06/45/09/557064509.db2.gz	JOLOHWXHOBCVOL-BENRWUELSA-N	-1	1	449.850	5.352	40	5		IKBBMM
COc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000408734517	557142099	/nfs/dbraw/zinc/14/20/99/557142099.db2.gz	HHVVNDNTGHYDKG-UHFFFAOYSA-N	-1	1	437.477	5.177	40	5		IKBBMM
O=c1[n-]c(-c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc2sc3c(c21)CCCC3	ZINC000408735897	557145372	/nfs/dbraw/zinc/14/53/72/557145372.db2.gz	ZACFUXNEDXGOTG-UHFFFAOYSA-N	-1	1	427.869	5.764	40	5		IKBBMM
CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000026593392	568888241	/nfs/dbraw/zinc/88/82/41/568888241.db2.gz	GLQPMZAENAYWCY-UNOMPAQXSA-N	-1	1	444.534	5.253	40	5		IKBBMM
Cc1cc([O-])c(C2=Nc3ccccc3N[C@@H](c3c4ccccc4cc4ccccc43)C2)c(=O)o1	ZINC000227173219	569431701	/nfs/dbraw/zinc/43/17/01/569431701.db2.gz	CBFKYFUNUOZLOG-XMMPIXPASA-N	-1	1	446.506	6.638	40	5		IKBBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(CSc2ccccc2)cc1C	ZINC000408702855	557120722	/nfs/dbraw/zinc/12/07/22/557120722.db2.gz	IMRSAZCYVWGBKD-UHFFFAOYSA-N	-1	1	428.535	5.305	40	5		IKBBMM
Cc1sc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)[n-]c(=O)c2c1C	ZINC000408735628	557142932	/nfs/dbraw/zinc/14/29/32/557142932.db2.gz	VEBKTCJQANAGCZ-UHFFFAOYSA-N	-1	1	446.282	5.611	40	5		IKBBMM
O=c1[nH]c(C=Cc2cn(Cc3ccc4ccccc4c3)c3ccccc23)nc([O-])c1[N+](=O)[O-]	ZINC000409351432	557079152	/nfs/dbraw/zinc/07/91/52/557079152.db2.gz	UKBJEWMFQLHRNH-VAWYXSNFSA-N	-1	1	438.443	5.123	40	5		IKBBMM
CCOc1cc(-c2nc3ccccc3c(=O)[n-]2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409249454	557080648	/nfs/dbraw/zinc/08/06/48/557080648.db2.gz	JEWWXLZTCPYRAD-UHFFFAOYSA-N	-1	1	448.391	5.010	40	5		IKBBMM
O=c1[n-]c(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2sc3c(c21)CCCC3	ZINC000408734684	557142371	/nfs/dbraw/zinc/14/23/71/557142371.db2.gz	IOCXCESHZIHPQE-UHFFFAOYSA-N	-1	1	433.489	5.430	40	5		IKBBMM