smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCN(CCCC)[C@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001729664	555711242	/nfs/dbraw/zinc/71/12/42/555711242.db2.gz	QIKWRNONJWDKLN-GOSISDBHSA-N	0	1	440.425	7.229	40	5		IKBBMN
CCCCCCN(CCCCCC)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1	ZINC000004802618	556012147	/nfs/dbraw/zinc/01/21/47/556012147.db2.gz	CFOAGSOOZXMPNR-UHFFFAOYSA-N	0	1	438.055	8.292	40	5		IKBBMN
Cc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccc3ccccc3c2n1	ZINC000040384471	569500865	/nfs/dbraw/zinc/50/08/65/569500865.db2.gz	HPXWXZHTJCHTPJ-UHFFFAOYSA-N	0	1	427.323	5.260	40	5		IKBBMN
OCCN(CCO)c1cc(/C=C\c2c3ccccc3cc3ccccc32)nc2ccccc21	ZINC000005640796	556061395	/nfs/dbraw/zinc/06/13/95/556061395.db2.gz	MKKBVWFJBZHWSG-YPKPFQOOSA-N	0	1	434.539	5.503	40	5		IKBBMN
CCCC1=C(C(=O)OCC)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)n2c(nc3ccccc32)N1	ZINC000013634948	556704639	/nfs/dbraw/zinc/70/46/39/556704639.db2.gz	JFHMKNQSBJYEPZ-HXUWFJFHSA-N	0	1	440.887	5.230	40	5		IKBBMN
CCCC1=C(C(=O)OCC)[C@H](c2cc([N+](=O)[O-])ccc2Cl)n2c(nc3ccccc32)N1	ZINC000013634951	556704744	/nfs/dbraw/zinc/70/47/44/556704744.db2.gz	JFHMKNQSBJYEPZ-FQEVSTJZSA-N	0	1	440.887	5.230	40	5		IKBBMN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1	ZINC000013668913	556709834	/nfs/dbraw/zinc/70/98/34/556709834.db2.gz	HQJWDEGOCBLWHO-UHFFFAOYSA-N	0	1	434.926	5.341	40	5		IKBBMN
Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000013669284	556709884	/nfs/dbraw/zinc/70/98/84/556709884.db2.gz	LARVHUYWHGXMOJ-UHFFFAOYSA-N	0	1	448.953	5.650	40	5		IKBBMN
O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(c2ccccc2)c2cccc3ccccc32)c([N+](=O)[O-])c1	ZINC000100170559	557345943	/nfs/dbraw/zinc/34/59/43/557345943.db2.gz	IQOXZGIMXYXPQY-UHFFFAOYSA-N	0	1	445.391	5.730	40	5		IKBBMN
O=C(Nc1c2nsnc2ccc1Cl)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000021595779	569391933	/nfs/dbraw/zinc/39/19/33/569391933.db2.gz	QJBKXIGAXQZEHK-UHFFFAOYSA-N	0	1	425.278	5.373	40	5		IKBBMN
OCCN(CCO)c1cc(/C=C/c2c3ccccc3cc3ccccc32)nc2ccccc21	ZINC000017110347	556667820	/nfs/dbraw/zinc/66/78/20/556667820.db2.gz	MKKBVWFJBZHWSG-BUHFOSPRSA-N	0	1	434.539	5.503	40	5		IKBBMN
COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3OC)c(-c3ccccc3)[nH]2)cc1OC	ZINC000009010232	569293023	/nfs/dbraw/zinc/29/30/23/569293023.db2.gz	OSWDAZVPHBGRPL-UHFFFAOYSA-N	0	1	431.448	5.345	40	5		IKBBMN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1	ZINC000013675261	527393668	/nfs/dbraw/zinc/39/36/68/527393668.db2.gz	AUBMSTDHZSKLNS-UHFFFAOYSA-N	0	1	434.926	5.341	40	5		IKBBMN
CCCCN(CCCC)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000001592056	555704862	/nfs/dbraw/zinc/70/48/62/555704862.db2.gz	HQJKUDXNHXSWOU-UHFFFAOYSA-N	0	1	426.398	6.840	40	5		IKBBMN
COc1cc(OC)cc(-c2nc(-c3cc([N+](=O)[O-])ccc3OC)c(-c3ccccc3)[nH]2)c1	ZINC000009010230	569292809	/nfs/dbraw/zinc/29/28/09/569292809.db2.gz	ZVWNQHUIGMJVMU-UHFFFAOYSA-N	0	1	431.448	5.345	40	5		IKBBMN
COc1ccc([N+](=O)[O-])cc1-c1nc(-c2cc(OC)c(O)c(OC)c2)[nH]c1-c1ccccc1	ZINC000009010234	569293046	/nfs/dbraw/zinc/29/30/46/569293046.db2.gz	GVXKJECOLMDMJL-UHFFFAOYSA-N	0	1	447.447	5.050	40	5		IKBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1SCc1ccc(Cl)cc1	ZINC000010112684	569299301	/nfs/dbraw/zinc/29/93/01/569299301.db2.gz	XSRMNYMMVXWGIN-UHFFFAOYSA-N	0	1	448.953	5.650	40	5		IKBBMN
CCCCN(CCCC)[C@@H](C)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000016968434	556651505	/nfs/dbraw/zinc/65/15/05/556651505.db2.gz	QIKWRNONJWDKLN-SFHVURJKSA-N	0	1	440.425	7.229	40	5		IKBBMN
CCc1nnc(SCc2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)[nH]1	ZINC000020611437	522136030	/nfs/dbraw/zinc/13/60/30/522136030.db2.gz	DRQZCAJCEGLERR-UHFFFAOYSA-N	0	1	449.492	5.080	40	5		IKBBMN
CCc1n[nH]c(SCc2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)n1	ZINC000020611437	522136035	/nfs/dbraw/zinc/13/60/35/522136035.db2.gz	DRQZCAJCEGLERR-UHFFFAOYSA-N	0	1	449.492	5.080	40	5		IKBBMN
CC(C)(C)c1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1	ZINC000009199682	569294211	/nfs/dbraw/zinc/29/42/11/569294211.db2.gz	YXGUNRWTCSDDFB-UHFFFAOYSA-N	0	1	445.932	5.062	40	5		IKBBMN
COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3OC)c(-c3ccccc3)[nH]2)c(OC)c1	ZINC000013388702	569315353	/nfs/dbraw/zinc/31/53/53/569315353.db2.gz	YKAQUTJYGOJGHJ-UHFFFAOYSA-N	0	1	431.448	5.345	40	5		IKBBMN