smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)c2c(n1)CCCC2	ZINC000013742167	563003390	/nfs/dbraw/zinc/00/33/90/563003390.db2.gz	UKLUCJLTIYRIDN-UHFFFAOYSA-N	-1	3	449.514	4.695	1	5		IJBFHM
Cc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[n-]n2)c2c(n1)CCCC2	ZINC000013742167	563003391	/nfs/dbraw/zinc/00/33/91/563003391.db2.gz	UKLUCJLTIYRIDN-UHFFFAOYSA-N	-1	3	449.514	4.695	1	5		IJBFHM
COc1ccc(CN2C(=O)c3cc([O-])cc4c3c2cc2cc(OC)c(O)c(OC)c24)cc1	ZINC000027108642	563039990	/nfs/dbraw/zinc/03/99/90/563039990.db2.gz	MUXVIGRSLSMAOZ-UHFFFAOYSA-N	-1	3	431.444	4.590	1	5		IJBFHM
O=C1[N-]C(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1[nH]c3ccncc3c12	ZINC000040953763	563114395	/nfs/dbraw/zinc/11/43/95/563114395.db2.gz	MHKJVRFSWIHODA-UHFFFAOYSA-N	-1	3	432.439	4.813	1	5		IJBFHM
O=C1[N-]C(=O)c2c1c1c3c[nH]ccc-3nc1c1[nH]c3cc(OCc4ccccc4)ccc3c12	ZINC000040953763	563114396	/nfs/dbraw/zinc/11/43/96/563114396.db2.gz	MHKJVRFSWIHODA-UHFFFAOYSA-N	-1	3	432.439	4.813	1	5		IJBFHM
CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)cc1	ZINC000043173283	563119177	/nfs/dbraw/zinc/11/91/77/563119177.db2.gz	IUQCOLZYHWWSOT-YIXHJXPBSA-N	-1	3	442.431	4.703	1	5		IJBFHM
Cc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])ccc1NC(=O)/C=C/c1ccc(F)cc1	ZINC000045245323	563126492	/nfs/dbraw/zinc/12/64/92/563126492.db2.gz	ZMYFIEADBQQSFR-NYYWCZLTSA-N	-1	3	432.411	4.948	1	5		IJBFHM
CSc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)cn1	ZINC000049034643	563136150	/nfs/dbraw/zinc/13/61/50/563136150.db2.gz	MKFQTMBWRIOLQO-WTDSWWLTSA-N	-1	3	447.476	4.618	1	5		IJBFHM
COc1ccccc1/C=C/C(=O)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000034636530	563086733	/nfs/dbraw/zinc/08/67/33/563086733.db2.gz	SMYAUOBKCWDREZ-MDWZMJQESA-N	-1	3	430.420	4.509	1	5		IJBFHM
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])c(F)c1	ZINC000045289746	563128717	/nfs/dbraw/zinc/12/87/17/563128717.db2.gz	RKGJREORQUFLFX-XCVCLJGOSA-N	-1	3	436.374	4.779	1	5		IJBFHM
COc1ccc2c(c1)[nH]c1c3[nH]c4cc(Br)ccc4c3c3c(c21)C(=O)[N-]C3=O	ZINC000013519388	562991244	/nfs/dbraw/zinc/99/12/44/562991244.db2.gz	JBSMKKXBEWWBIS-UHFFFAOYSA-N	-1	3	434.249	4.610	1	5		IJBFHM
O=C(/C=C/c1ccc(F)cc1F)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000045298768	563128964	/nfs/dbraw/zinc/12/89/64/563128964.db2.gz	RIXUOVDPSLRDOP-ONNFQVAWSA-N	-1	3	436.374	4.779	1	5		IJBFHM
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1F	ZINC000045290723	563128707	/nfs/dbraw/zinc/12/87/07/563128707.db2.gz	UZLUJJZWKXTBGC-XCVCLJGOSA-N	-1	3	436.374	4.779	1	5		IJBFHM
O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1	ZINC000045299682	563129062	/nfs/dbraw/zinc/12/90/62/563129062.db2.gz	WHJJIDQDJRRXBH-WTDSWWLTSA-N	-1	3	436.374	4.779	1	5		IJBFHM
COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)cc1	ZINC000035827391	563090060	/nfs/dbraw/zinc/09/00/60/563090060.db2.gz	OJCQHQZIUGPFKL-YIXHJXPBSA-N	-1	3	430.420	4.509	1	5		IJBFHM
CCCCc1ncc(C=C(Cc2cccs2)c2nnn[n-]2)n1Cc1ccccc1[N+](=O)[O-]	ZINC000003792240	562938048	/nfs/dbraw/zinc/93/80/48/562938048.db2.gz	ALAJCCWZAFRFBY-SFQUDFHCSA-N	-1	3	449.540	4.540	1	5		IJBFHM
CCCCc1ncc(C=C(Cc2cccs2)c2nn[n-]n2)n1Cc1ccccc1[N+](=O)[O-]	ZINC000003792240	562938049	/nfs/dbraw/zinc/93/80/49/562938049.db2.gz	ALAJCCWZAFRFBY-SFQUDFHCSA-N	-1	3	449.540	4.540	1	5		IJBFHM
O=C1[N-]C(=O)c2c1c1c3cnccc3[nH]c1c1[nH]c3ccc(OCc4ccccc4)cc3c12	ZINC000040953761	563114359	/nfs/dbraw/zinc/11/43/59/563114359.db2.gz	PJHIDXBBDKQFEC-UHFFFAOYSA-N	-1	3	432.439	4.813	1	5		IJBFHM
O=C1[N-]C(=O)c2c1c1c3c[nH]ccc-3nc1c1[nH]c3ccc(OCc4ccccc4)cc3c12	ZINC000040953761	563114360	/nfs/dbraw/zinc/11/43/60/563114360.db2.gz	PJHIDXBBDKQFEC-UHFFFAOYSA-N	-1	3	432.439	4.813	1	5		IJBFHM
COc1cc(NC(=O)/C=C/c2ccc(F)cc2)ccc1-c1nc2ccc([N+](=O)[O-])cc2n1[O-]	ZINC000045285635	563128209	/nfs/dbraw/zinc/12/82/09/563128209.db2.gz	DEYNFJQJSUYRPK-NYYWCZLTSA-N	-1	3	448.410	4.648	1	5		IJBFHM