smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc21	ZINC000026168117	563029350	/nfs/dbraw/zinc/02/93/50/563029350.db2.gz	QLMACMJQQTUPJF-UHFFFAOYSA-N	0	1	428.492	5.043	1	5		IKBFMN
CC(=O)c1c(O)c2cc(Cl)cc([N+](=O)[O-])c2nc1Nc1ccc(Cl)cc1Cl	ZINC000045506489	563134914	/nfs/dbraw/zinc/13/49/14/563134914.db2.gz	RPOGXQPJVKMLKU-UHFFFAOYSA-N	0	1	426.643	5.343	1	5		IKBFMN
O=C(CCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1cc2ccn3c2c(c1)CCC3=O	ZINC000066102710	563158558	/nfs/dbraw/zinc/15/85/58/563158558.db2.gz	OFJBQIDHQDBFPW-UHFFFAOYSA-N	0	1	445.519	5.011	1	5		IKBFMN
COc1cc2cccnc2c(NCCC[C@@H](C)Nc2ccnc3cc4ccccc4cc32)c1	ZINC000002069008	562925725	/nfs/dbraw/zinc/92/57/25/562925725.db2.gz	MDVIJALEQKTJLR-LJQANCHMSA-N	0	1	436.559	6.638	1	5		IKBFMN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1cc(Br)ccc21	ZINC000045319116	563130118	/nfs/dbraw/zinc/13/01/18/563130118.db2.gz	ZBUBIVSOEBZSHJ-UHFFFAOYSA-N	0	1	425.688	7.091	1	5		IKBFMN
CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c21	ZINC000071318374	563162112	/nfs/dbraw/zinc/16/21/12/563162112.db2.gz	SRAIOLFXWVOFGL-UHFFFAOYSA-N	0	1	431.376	5.575	1	5		IKBFMN
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CCN([C@H]1C=CCCC1)C3	ZINC000095578165	563186627	/nfs/dbraw/zinc/18/66/27/563186627.db2.gz	LDHPSQHMFPPXRA-KRWDZBQOSA-N	0	1	433.548	5.494	1	5		IKBFMN
CCCCN1CCc2c3cc(OC)c(OC)c(OC)c3c3cc(OC)c(OC)cc3c2C1	ZINC000095579347	563186994	/nfs/dbraw/zinc/18/69/94/563186994.db2.gz	ZTFBMBZRHGOXIF-UHFFFAOYSA-N	0	1	439.552	5.194	1	5		IKBFMN
CN(C)c1ccc([C@@H]2CN[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1	ZINC000023486446	563027182	/nfs/dbraw/zinc/02/71/82/563027182.db2.gz	XCXYIJRRTFPCEG-CYFREDJKSA-N	0	1	446.938	5.620	3	5		IKBFMN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1cc(Br)ccc1c1ccccc21	ZINC000045254012	563126933	/nfs/dbraw/zinc/12/69/33/563126933.db2.gz	CZSJRBHEYZEHGA-UHFFFAOYSA-N	0	1	425.688	7.091	1	5		IKBFMN
CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	ZINC000071329073	563162300	/nfs/dbraw/zinc/16/23/00/563162300.db2.gz	KQEXNWRKGSBISM-UHFFFAOYSA-N	0	1	447.375	5.276	1	5		IKBFMN
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl	ZINC000098081896	563200416	/nfs/dbraw/zinc/20/04/16/563200416.db2.gz	DZBDRIXEAPQRRU-UHFFFAOYSA-N	0	1	430.648	5.333	1	5		IKBFMN
CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)Nc1ccc([N+](=O)[O-])cc1O	ZINC000028895923	563068819	/nfs/dbraw/zinc/06/88/19/563068819.db2.gz	QQVXAQAVLCWILE-HPWKXKAUSA-N	0	1	436.552	6.771	1	5		IKBFMN
Cc1c(Cl)c([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1Cl	ZINC000031501472	563083457	/nfs/dbraw/zinc/08/34/57/563083457.db2.gz	HVKFXNNAXMMKBC-UHFFFAOYSA-N	0	1	445.568	5.929	1	5		IKBFMN
CN1C(=O)c2c3c4c[nH]ccc-4nc3c3[nH]c4cc(OCc5ccccc5)ccc4c3c2C1=O	ZINC000040972273	563114855	/nfs/dbraw/zinc/11/48/55/563114855.db2.gz	JEQHAOHLWJJWCN-UHFFFAOYSA-N	0	1	446.466	5.155	1	5		IKBFMN
CN1C(=O)c2c3c4ccc(OCc5ccccc5)cc4[nH]c3c3[nH]c4ccncc4c3c2C1=O	ZINC000040972273	563114856	/nfs/dbraw/zinc/11/48/56/563114856.db2.gz	JEQHAOHLWJJWCN-UHFFFAOYSA-N	0	1	446.466	5.155	1	5		IKBFMN
CC(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc([N+](=O)[O-])cc1	ZINC000043068031	563117986	/nfs/dbraw/zinc/11/79/86/563117986.db2.gz	FIMGJPVIWIHQHN-QFIPXVFZSA-N	0	1	443.463	5.009	1	5		IKBFMN
O=C(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1cc2ccn3c2c(c1)CCC3=O	ZINC000066101233	563158268	/nfs/dbraw/zinc/15/82/68/563158268.db2.gz	CGVNEHLIQQXEPD-UHFFFAOYSA-N	0	1	445.519	5.011	1	5		IKBFMN
COc1cc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c(O)c1OC	ZINC000014641747	560223506	/nfs/dbraw/zinc/22/35/06/560223506.db2.gz	FETHZVLRSQGKTP-UHFFFAOYSA-N	0	1	440.492	5.098	1	5	biogenic,in-vitro	IKBFMN
N=C(N)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	ZINC000003960084	562940137	/nfs/dbraw/zinc/94/01/37/562940137.db2.gz	UCOYIUOEXIYJFD-UHFFFAOYSA-N	0	1	445.448	6.170	1	5		IKBFMN
CN(C)c1ccc([C@H]2CN[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1	ZINC000023486459	563027171	/nfs/dbraw/zinc/02/71/71/563027171.db2.gz	XCXYIJRRTFPCEG-NTKDMRAZSA-N	0	1	446.938	5.620	3	5		IKBFMN
CN(C)c1ccc([C@@H]2CN[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1	ZINC000023486454	563027191	/nfs/dbraw/zinc/02/71/91/563027191.db2.gz	XCXYIJRRTFPCEG-YADARESESA-N	0	1	446.938	5.620	3	5		IKBFMN
CN(C)c1ccc([C@H]2CN[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1	ZINC000023486450	563027218	/nfs/dbraw/zinc/02/72/18/563027218.db2.gz	XCXYIJRRTFPCEG-DVECYGJZSA-N	0	1	446.938	5.620	3	5		IKBFMN
O=[N+]([O-])c1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000027527113	563043350	/nfs/dbraw/zinc/04/33/50/563043350.db2.gz	JRNWVEJTBSFZTD-SVBPBHIXSA-N	0	1	428.532	5.406	1	5		IKBFMN
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Cl)cc1Cl	ZINC000039299067	563099095	/nfs/dbraw/zinc/09/90/95/563099095.db2.gz	FJHMXGWJATXNEG-UHFFFAOYSA-N	0	1	431.541	5.621	1	5		IKBFMN
CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc([N+](=O)[O-])cc1	ZINC000043068027	563118007	/nfs/dbraw/zinc/11/80/07/563118007.db2.gz	FIMGJPVIWIHQHN-JOCHJYFZSA-N	0	1	443.463	5.009	1	5		IKBFMN
COc1ccc(NC(=O)c2ccc3cc4ccccc4cc3c2)cc1N1CCN(C)CC1	ZINC000045190271	563123485	/nfs/dbraw/zinc/12/34/85/563123485.db2.gz	IPEOMYGLPRJKIY-UHFFFAOYSA-N	0	1	425.532	5.006	1	5		IKBFMN
COc1cc2cccnc2c(NCCC[C@H](C)Nc2ccnc3cc4ccccc4cc32)c1	ZINC000002069007	562925719	/nfs/dbraw/zinc/92/57/19/562925719.db2.gz	MDVIJALEQKTJLR-IBGZPJMESA-N	0	1	436.559	6.638	1	5		IKBFMN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1c(Br)cccc1c1ccccc21	ZINC000045255931	563127335	/nfs/dbraw/zinc/12/73/35/563127335.db2.gz	XFNJYWWMGGRZQM-UHFFFAOYSA-N	0	1	425.688	7.091	1	5		IKBFMN
O=C(CCC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1cc2ccn3c2c(c1)CCC3=O	ZINC000066102041	563158481	/nfs/dbraw/zinc/15/84/81/563158481.db2.gz	YUWFYYYSTMOZFJ-UHFFFAOYSA-N	0	1	445.519	5.011	1	5		IKBFMN
O=[N+]([O-])c1cccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000003780986	562937826	/nfs/dbraw/zinc/93/78/26/562937826.db2.gz	JRNWVEJTBSFZTD-KAYWLYCHSA-N	0	1	428.532	5.406	1	5		IKBFMN
O=[N+]([O-])c1cccc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000027527111	563043388	/nfs/dbraw/zinc/04/33/88/563043388.db2.gz	JRNWVEJTBSFZTD-SXOMAYOGSA-N	0	1	428.532	5.406	1	5		IKBFMN
CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)cc21	ZINC000071330490	563162424	/nfs/dbraw/zinc/16/24/24/563162424.db2.gz	DYNARMMXGGPAJN-UHFFFAOYSA-N	0	1	431.376	5.575	1	5		IKBFMN
O=[N+]([O-])c1cccc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1	ZINC000027527112	563043373	/nfs/dbraw/zinc/04/33/73/563043373.db2.gz	JRNWVEJTBSFZTD-RRPNLBNLSA-N	0	1	428.532	5.406	1	5		IKBFMN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1cccc(Br)c1c1ccccc21	ZINC000045245827	563126661	/nfs/dbraw/zinc/12/66/61/563126661.db2.gz	KLDPORRVVYLMRJ-UHFFFAOYSA-N	0	1	425.688	7.091	1	5		IKBFMN
CCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@](=O)([O-])OCC[N+](C)(C)C)(C3)C2	ZINC000058582288	563145175	/nfs/dbraw/zinc/14/51/75/563145175.db2.gz	KYJAOBHFXDNLOI-OIRDZHBESA-O	0	1	446.589	5.010	1	5		IKBFMN
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CCN([C@@H]1C=CCCC1)C3	ZINC000095578166	563186601	/nfs/dbraw/zinc/18/66/01/563186601.db2.gz	LDHPSQHMFPPXRA-QGZVFWFLSA-N	0	1	433.548	5.494	1	5		IKBFMN
O=c1cc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(ccc3ccccc32)o1	ZINC000095602764	563193278	/nfs/dbraw/zinc/19/32/78/563193278.db2.gz	KNTFZCQPNQUQBT-UHFFFAOYSA-N	0	1	439.342	5.575	3	5		IKBFMN