smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1	ZINC000001651114	557278830	/nfs/dbraw/zinc/27/88/30/557278830.db2.gz	BFRKPOSWQTWIKZ-XNTDXEJSSA-N	-2	3	407.817	1.877	40	0		HDABHL
CCOC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1	ZINC000223020679	568534424	/nfs/dbraw/zinc/53/44/24/568534424.db2.gz	XWWAYLGYEJCFLW-UHFFFAOYSA-N	-2	3	412.489	1.965	40	0		HDABHL
O=C(C[C@H]1SC(=O)[N-]C1=O)N1CCC(c2nc(-c3ccsc3)cc(=O)[n-]2)CC1	ZINC000019406683	558885161	/nfs/dbraw/zinc/88/51/61/558885161.db2.gz	FFIGDQPJAHLHCO-CYBMUJFWSA-N	-2	3	418.500	1.946	40	0		HDABHL
Cc1nc(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468744	558849387	/nfs/dbraw/zinc/84/93/87/558849387.db2.gz	BLOUBTIWWXQWEO-UHFFFAOYSA-N	-2	3	405.476	1.275	40	0		HDABHL
Cc1nc([O-])c(C(c2c(O)ccc3ccccc32)C2C(=O)N=C(C)NC2=O)c(=O)[n-]1	ZINC000016363255	558788071	/nfs/dbraw/zinc/78/80/71/558788071.db2.gz	AGUOFKBQBVTNJZ-UHFFFAOYSA-N	-2	3	406.398	1.920	40	0		HDABHL
O=c1[nH]c([O-])c([C@@H](O)c2cc(Br)cc(Br)c2[O-])c(=O)[nH]1	ZINC000000830884	557095593	/nfs/dbraw/zinc/09/55/93/557095593.db2.gz	KVIWZULYUNNRHR-QMMMGPOBSA-N	-2	3	408.002	1.081	40	0		HDABHL
CN(C)c1nc([C@@H]2CCN(C(=O)c3ccccc3[N-]S(C)(=O)=O)C2)cc(=O)[n-]1	ZINC000012129406	558331989	/nfs/dbraw/zinc/33/19/89/558331989.db2.gz	QMBDHDRAZOKZSO-GFCCVEGCSA-N	-2	3	405.480	1.249	40	0		HDABHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc3cccc4c3c(c2)C(=O)[N-]C4=O)cc1O	ZINC000008835908	571123010	/nfs/dbraw/zinc/12/30/10/571123010.db2.gz	FDOAVISLBSJFNY-UHFFFAOYSA-N	-3	3	412.379	1.928	40	0		HDABHL
COc1ccc(-c2c3c(ccn(-c4n[n-]c(=S)[n-]4)c3=O)nc3nc(C)nn32)cc1	ZINC000102336638	559150024	/nfs/dbraw/zinc/15/00/24/559150024.db2.gz	CXCZAVNWYIFXCZ-UHFFFAOYSA-N	-2	3	406.431	1.819	40	0		HDABHL
C[C@H]1O[C@H](Oc2ccc(-c3cc(=O)c4c([O-])cc([O-])cc4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014807635	560850341	/nfs/dbraw/zinc/85/03/41/560850341.db2.gz	RDBPZZVIYGFJKU-CDVUFOGNSA-N	-2	3	416.382	1.078	40	0		HDABHL
COc1ccc(S(=O)(=O)[N-]c2ccc(OCCOCCO)cc2)cc1C(=O)[O-]	ZINC000226856871	568824745	/nfs/dbraw/zinc/82/47/45/568824745.db2.gz	NHQGAQBFJWZUDB-UHFFFAOYSA-N	-2	3	411.432	1.582	40	0		HDABHL
Cn1c2ccc(S(=O)(=O)[O-])cc2/c(=N/[N-]S(C)(=O)=O)cc1-c1ccccc1	ZINC000038190375	569294899	/nfs/dbraw/zinc/29/48/99/569294899.db2.gz	NCTIDJBXOKKDPP-OBGWFSINSA-N	-2	3	407.473	1.457	40	0		HDABHL
Nc1nc([O-])c(C(c2ccc(Cl)cc2Cl)C2C(=O)N=C(N)N=C2[O-])c(=O)[n-]1	ZINC000408928112	560655087	/nfs/dbraw/zinc/65/50/87/560655087.db2.gz	ZOEHGNVHKTZURD-UHFFFAOYSA-N	-3	3	411.205	1.401	40	0		HDABHL
O=C(C[C@@H]1SC(=O)[N-]C1=O)N1CCC(c2nc(-c3ccsc3)cc(=O)[n-]2)CC1	ZINC000019406680	558885095	/nfs/dbraw/zinc/88/50/95/558885095.db2.gz	FFIGDQPJAHLHCO-ZDUSSCGKSA-N	-2	3	418.500	1.946	40	0		HDABHL
C[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c([O-])cc([O-])cc4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014807630	560850331	/nfs/dbraw/zinc/85/03/31/560850331.db2.gz	RDBPZZVIYGFJKU-CZFZSUDRSA-N	-2	3	416.382	1.078	40	0		HDABHL
O=c1[nH]c([O-])c([C@H](O)c2cc(Br)cc(Br)c2[O-])c(=O)[nH]1	ZINC000000830885	557095446	/nfs/dbraw/zinc/09/54/46/557095446.db2.gz	KVIWZULYUNNRHR-MRVPVSSYSA-N	-2	3	408.002	1.081	40	0		HDABHL
O=C1[N-]C(=O)/C(=C/c2cc(Br)cc(I)c2[O-])N1	ZINC000027834960	568577625	/nfs/dbraw/zinc/57/76/25/568577625.db2.gz	YKFNSRHFKDDTQL-UQCOIBPSSA-N	-2	3	408.977	1.940	40	0		HDABHL
CCOC(=O)c1c2c(sc1[N-]S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O)CCCC2	ZINC000005345181	557645842	/nfs/dbraw/zinc/64/58/42/557645842.db2.gz	MHVNTCWHDVGWIJ-UHFFFAOYSA-N	-2	3	413.477	1.289	40	0		HDABHL
O=C([O-])c1cnc(COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)[n-]c1=O	ZINC000226105219	568694182	/nfs/dbraw/zinc/69/41/82/568694182.db2.gz	QLWXBTSVXLNIAK-UHFFFAOYSA-N	-2	3	413.839	1.485	40	0		HDABHL
O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1	ZINC000005838660	557676836	/nfs/dbraw/zinc/67/68/36/557676836.db2.gz	BFRKPOSWQTWIKZ-GDNBJRDFSA-N	-2	3	407.817	1.877	40	0		HDABHL
CN(C)c1nc([C@H]2CCN(C(=O)c3ccccc3[N-]S(C)(=O)=O)C2)cc(=O)[n-]1	ZINC000012129414	558331965	/nfs/dbraw/zinc/33/19/65/558331965.db2.gz	QMBDHDRAZOKZSO-LBPRGKRZSA-N	-2	3	405.480	1.249	40	0		HDABHL
CCCc1c([O-])nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[n-]c1=O	ZINC000008964377	560640254	/nfs/dbraw/zinc/64/02/54/560640254.db2.gz	MHBNRGDMRVEKOQ-UHFFFAOYSA-N	-2	3	407.492	1.896	40	0		HDABHL