smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1Br	ZINC000215049366	569215903	/nfs/dbraw/zinc/21/59/03/569215903.db2.gz	GGICOUNCCZFGEM-OVCLIPMQSA-N	0	2	435.255	4.299	40	5		IIBBLN
Cc1c(C(=O)Nc2cc(Br)c(O)c(Br)c2)cccc1[N+](=O)[O-]	ZINC000020503324	525651032	/nfs/dbraw/zinc/65/10/32/525651032.db2.gz	YKLRHVFLTGOQLI-UHFFFAOYSA-N	0	2	430.052	4.386	40	5		IIBBLN
Cc1ccc(COc2ccc([C@@H]3CN(C)[C@@]4(C(=O)Nc5ccccc54)[C@@H]3[N+](=O)[O-])cc2)cc1	ZINC000408564703	557417669	/nfs/dbraw/zinc/41/76/69/557417669.db2.gz	FAIBFODUIBOYTH-BBVWWWHTSA-N	0	2	443.503	4.096	40	5		IIBBLN
Cc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3nc2NC2CCCCC2)cc1	ZINC000016310437	568876628	/nfs/dbraw/zinc/87/66/28/568876628.db2.gz	MLAABYAYUWMPIR-UHFFFAOYSA-N	0	2	441.513	4.392	40	5		IIBBLN
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000010009761	569299020	/nfs/dbraw/zinc/29/90/20/569299020.db2.gz	IONQTHATRPTBCT-UHFFFAOYSA-N	0	2	437.886	4.363	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102747739	557380843	/nfs/dbraw/zinc/38/08/43/557380843.db2.gz	LRTXWKMPYITVEG-XPWALMASSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102747739	557380845	/nfs/dbraw/zinc/38/08/45/557380845.db2.gz	LRTXWKMPYITVEG-XPWALMASSA-N	0	2	443.459	4.263	40	5		IIBBLN
CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc(O)c([N+](=O)[O-])c1	ZINC000261363639	569315783	/nfs/dbraw/zinc/31/57/83/569315783.db2.gz	UXCATLOBUQCVTI-LJQANCHMSA-O	0	2	440.505	4.005	40	5		IIBBLN
CCCCOC(=O)c1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)cc1	ZINC000409335550	557072456	/nfs/dbraw/zinc/07/24/56/557072456.db2.gz	OWWXTJYMKANCNH-NTMALXAHSA-N	0	2	425.397	4.183	40	5		IIBBLN
CCc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018084875	569284708	/nfs/dbraw/zinc/28/47/08/569284708.db2.gz	IYRZRYZMLBGFCS-VABKMULXSA-N	0	2	443.459	4.208	40	5		IIBBLN
CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018084875	569284710	/nfs/dbraw/zinc/28/47/10/569284710.db2.gz	IYRZRYZMLBGFCS-VABKMULXSA-N	0	2	443.459	4.208	40	5		IIBBLN
Cc1nc(Nc2cccc3nsnc32)nc(Nc2cccc3nsnc32)c1[N+](=O)[O-]	ZINC000013476019	556755472	/nfs/dbraw/zinc/75/54/72/556755472.db2.gz	RRJVIWQQUBWUOT-UHFFFAOYSA-N	0	2	437.470	4.190	40	5		IIBBLN
O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1cccc2ccccc21	ZINC000409357413	557084784	/nfs/dbraw/zinc/08/47/84/557084784.db2.gz	IWTMYXJUZVJUOT-YBFXNURJSA-N	0	2	449.444	4.129	40	5		IIBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1	ZINC000409317744	557060971	/nfs/dbraw/zinc/06/09/71/557060971.db2.gz	SAZJCTZFRYPOGD-BQYQJAHWSA-N	0	2	429.816	4.207	40	5		IIBBLN
Cc1ccc(COc2ccc([C@@H]3CN(C)[C@]4(C(=O)Nc5ccccc54)[C@@H]3[N+](=O)[O-])cc2)cc1	ZINC000408564705	557418415	/nfs/dbraw/zinc/41/84/15/557418415.db2.gz	FAIBFODUIBOYTH-NZJKTDFXSA-N	0	2	443.503	4.096	40	5		IIBBLN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1	ZINC000409166332	556982269	/nfs/dbraw/zinc/98/22/69/556982269.db2.gz	DBVGTXYNUCFMDF-OVCLIPMQSA-N	0	2	435.255	4.299	40	5		IIBBLN
CCOC(=O)c1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1Cl	ZINC000409316443	557060382	/nfs/dbraw/zinc/06/03/82/557060382.db2.gz	XTBQIBFKRGCMIQ-DAXSKMNVSA-N	0	2	431.788	4.057	40	5		IIBBLN
Cc1ccc(COc2ccc([C@@H]3CN(C)[C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1	ZINC000408564706	557418079	/nfs/dbraw/zinc/41/80/79/557418079.db2.gz	FAIBFODUIBOYTH-PMWMKWCKSA-N	0	2	443.503	4.096	40	5		IIBBLN
Cc1ccc(COc2ccc([C@@H]3CN(C)[C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1	ZINC000408564704	557418096	/nfs/dbraw/zinc/41/80/96/557418096.db2.gz	FAIBFODUIBOYTH-CVJWPJSTSA-N	0	2	443.503	4.096	40	5		IIBBLN
Cc1nc(Nc2ccccc2[N+](=O)[O-])sc1C(=O)C=C(O)C(=O)Nc1ccccc1C	ZINC000102964387	557413524	/nfs/dbraw/zinc/41/35/24/557413524.db2.gz	ZUXDZCZKZFJRGQ-UHFFFAOYSA-N	0	2	438.465	4.192	40	5		IIBBLN
Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-]	ZINC000032116787	569460270	/nfs/dbraw/zinc/46/02/70/569460270.db2.gz	YYHBTLIISKFBPZ-UHFFFAOYSA-N	0	2	430.052	4.386	40	5		IIBBLN
CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409344574	556637501	/nfs/dbraw/zinc/63/75/01/556637501.db2.gz	HDUISGOFYFQBMH-VCHYOVAHSA-N	0	2	441.465	4.099	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101124163	557260747	/nfs/dbraw/zinc/26/07/47/557260747.db2.gz	LRTXWKMPYITVEG-VJBWXMMDSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101124163	557260753	/nfs/dbraw/zinc/26/07/53/557260753.db2.gz	LRTXWKMPYITVEG-VJBWXMMDSA-N	0	2	443.459	4.263	40	5		IIBBLN
O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000015223475	568732873	/nfs/dbraw/zinc/73/28/73/568732873.db2.gz	FGKOQHJBSPITHC-AUWJEWJLSA-N	0	2	438.248	4.283	40	5		IIBBLN
COc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-]	ZINC000032116521	569460240	/nfs/dbraw/zinc/46/02/40/569460240.db2.gz	KKLXPFWTDOGDGB-UHFFFAOYSA-N	0	2	446.051	4.086	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018212233	569316054	/nfs/dbraw/zinc/31/60/54/569316054.db2.gz	LRTXWKMPYITVEG-VABKMULXSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018212233	569316056	/nfs/dbraw/zinc/31/60/56/569316056.db2.gz	LRTXWKMPYITVEG-VABKMULXSA-N	0	2	443.459	4.263	40	5		IIBBLN
COc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1OCc1ccc(Cl)cc1	ZINC000409319190	556636990	/nfs/dbraw/zinc/63/69/90/556636990.db2.gz	BUPZARXIDSHCEK-YFHOEESVSA-N	0	2	429.816	4.207	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102743901	557380959	/nfs/dbraw/zinc/38/09/59/557380959.db2.gz	WEPISVQXWMCQEK-XPWALMASSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102743901	557380963	/nfs/dbraw/zinc/38/09/63/557380963.db2.gz	WEPISVQXWMCQEK-XPWALMASSA-N	0	2	443.459	4.263	40	5		IIBBLN
CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc(O)c([N+](=O)[O-])c1	ZINC000261363638	569315750	/nfs/dbraw/zinc/31/57/50/569315750.db2.gz	UXCATLOBUQCVTI-IBGZPJMESA-O	0	2	440.505	4.005	40	5		IIBBLN
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(Br)c(O)c(Br)c1	ZINC000032116581	569460283	/nfs/dbraw/zinc/46/02/83/569460283.db2.gz	ANXFFIGVDQEDOW-SNAWJCMRSA-N	0	2	442.063	4.477	40	5		IIBBLN
O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1	ZINC000035362814	527102012	/nfs/dbraw/zinc/10/20/12/527102012.db2.gz	OFEZGRPRAMXJIS-OVCLIPMQSA-N	0	2	435.255	4.299	40	5		IIBBLN
O=C1Nc2ccc3c(c2C(=O)C1C=C(Cl)Cl)C(=O)C(C=C(Cl)Cl)C(=O)N3	ZINC000016430921	556607607	/nfs/dbraw/zinc/60/76/07/556607607.db2.gz	NZWWNZUODMPRHV-UHFFFAOYSA-N	0	2	434.062	4.333	40	5		IIBBLN
CCc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102756652	557379470	/nfs/dbraw/zinc/37/94/70/557379470.db2.gz	IYRZRYZMLBGFCS-XPWALMASSA-N	0	2	443.459	4.208	40	5		IIBBLN
CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102756652	557379472	/nfs/dbraw/zinc/37/94/72/557379472.db2.gz	IYRZRYZMLBGFCS-XPWALMASSA-N	0	2	443.459	4.208	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101141355	557261761	/nfs/dbraw/zinc/26/17/61/557261761.db2.gz	RTJLZRYWKMSIAW-VJBWXMMDSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101141355	557261764	/nfs/dbraw/zinc/26/17/64/557261764.db2.gz	RTJLZRYWKMSIAW-VJBWXMMDSA-N	0	2	443.459	4.263	40	5		IIBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2ccccc2)[nH]1	ZINC000409311839	557057951	/nfs/dbraw/zinc/05/79/51/557057951.db2.gz	BQEQXBNAWPYQSP-SOFGYWHQSA-N	0	2	444.241	4.308	40	5		IIBBLN
CCc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018084873	569284681	/nfs/dbraw/zinc/28/46/81/569284681.db2.gz	IYRZRYZMLBGFCS-VJBWXMMDSA-N	0	2	443.459	4.208	40	5		IIBBLN
CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018084873	569284683	/nfs/dbraw/zinc/28/46/83/569284683.db2.gz	IYRZRYZMLBGFCS-VJBWXMMDSA-N	0	2	443.459	4.208	40	5		IIBBLN
Cc1cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)ccc1[N+](=O)[O-]	ZINC000032116522	569460230	/nfs/dbraw/zinc/46/02/30/569460230.db2.gz	QJVHGGDJSZSYSP-UHFFFAOYSA-N	0	2	430.052	4.386	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101112650	557255904	/nfs/dbraw/zinc/25/59/04/557255904.db2.gz	WEPISVQXWMCQEK-VJBWXMMDSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101112650	557255906	/nfs/dbraw/zinc/25/59/06/557255906.db2.gz	WEPISVQXWMCQEK-VJBWXMMDSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102751640	557380289	/nfs/dbraw/zinc/38/02/89/557380289.db2.gz	RTJLZRYWKMSIAW-XPWALMASSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102751640	557380291	/nfs/dbraw/zinc/38/02/91/557380291.db2.gz	RTJLZRYWKMSIAW-XPWALMASSA-N	0	2	443.459	4.263	40	5		IIBBLN
CCOc1ccc(-n2c3nc4ccc(C(C)C)cc4cc3cc3c(=O)[nH]c(=O)nc2-3)cc1	ZINC000041074101	569526332	/nfs/dbraw/zinc/52/63/32/569526332.db2.gz	IKGOHBLEVQWMEV-UHFFFAOYSA-N	0	2	426.476	4.249	40	5		IIBBLN
Cc1ccc(Sc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000409324740	557067035	/nfs/dbraw/zinc/06/70/35/557067035.db2.gz	VHHNVVILOYBDSP-XBXARRHUSA-N	0	2	426.410	4.334	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000017917050	569275374	/nfs/dbraw/zinc/27/53/74/569275374.db2.gz	RTJLZRYWKMSIAW-VABKMULXSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000017917050	569275375	/nfs/dbraw/zinc/27/53/75/569275375.db2.gz	RTJLZRYWKMSIAW-VABKMULXSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018192090	569287487	/nfs/dbraw/zinc/28/74/87/569287487.db2.gz	WEPISVQXWMCQEK-VABKMULXSA-N	0	2	443.459	4.263	40	5		IIBBLN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018192090	569287488	/nfs/dbraw/zinc/28/74/88/569287488.db2.gz	WEPISVQXWMCQEK-VABKMULXSA-N	0	2	443.459	4.263	40	5		IIBBLN