smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(Br)c([O-])c(Br)c([O-])c1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000003043755	194215927	/nfs/dbraw/zinc/21/59/27/194215927.db2.gz	LIIOXXPNLAVAQU-FBCYGCLPSA-N	-3	3	484.173	4.735	40	30		JJEBHL
Cc1c(Br)c([O-])c(Br)c(O)c1C=Nn1c(-c2ccccc2)n[n-]c1=S	ZINC000003043755	194215930	/nfs/dbraw/zinc/21/59/30/194215930.db2.gz	LIIOXXPNLAVAQU-FBCYGCLPSA-N	-2	3	484.173	4.735	40	30		JJEBHL
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc(Br)c1[O-]	ZINC000033309040	520624323	/nfs/dbraw/zinc/62/43/23/520624323.db2.gz	OEGKUXZKYHLGHQ-HLNFITAXSA-N	-2	3	491.363	4.876	40	30		JJEBHL
Cc1ccc(Nc2nc([N-]N=C3c4ccccc4NC3=O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C	ZINC000008872897	554769728	/nfs/dbraw/zinc/76/97/28/554769728.db2.gz	LLWPWSLEBANJFK-UHFFFAOYSA-N	-2	3	495.503	4.652	40	30		JJEBHL
[O-]c1cc(Cl)ccc1/N=C\c1cc(Br)cc(I)c1[O-]	ZINC000409104255	570129470	/nfs/dbraw/zinc/12/94/70/570129470.db2.gz	GXJWLCIZBSRZTD-FMQZQXMHSA-N	-2	3	452.473	4.869	40	30		JJEBHL
CC1=C(C2=C(C)C(=O)c3c(cc([O-])c(O)c3C(C)C)C2=O)C(=O)c2cc([O-])c(O)c(C(C)C)c2C1=O	ZINC000043130142	520841650	/nfs/dbraw/zinc/84/16/50/520841650.db2.gz	GYYXKPBLWDDQQK-UHFFFAOYSA-N	-2	3	490.508	4.847	40	30		JJEBHL
CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1[O-]	ZINC000409037213	570106776	/nfs/dbraw/zinc/10/67/76/570106776.db2.gz	SOXRVJDCDTWEHQ-UHFFFAOYSA-N	-2	3	457.954	4.816	40	30		JJEBHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2c([O-])ccc3ccccc32)c([N+](=O)[O-])c1	ZINC000012529003	555998176	/nfs/dbraw/zinc/99/81/76/555998176.db2.gz	XNKUDYJRSPCUPW-MFKUBSTISA-N	-2	3	492.513	4.709	40	30		JJEBHL
C=CCOc1c(Br)cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1Br	ZINC000408631371	569982991	/nfs/dbraw/zinc/98/29/91/569982991.db2.gz	IBKQALSVHFWTAT-WQLSENKSSA-N	-2	3	489.189	4.675	40	30		JJEBHL
CCc1nc(SC(=Cc2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)[O-])n[n-]1	ZINC000408631618	569983087	/nfs/dbraw/zinc/98/30/87/569983087.db2.gz	KUKZTTIXVHEDCG-ZDLGFXPLSA-N	-2	3	485.363	4.798	40	30		JJEBHL
CCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[O-])n[n-]1	ZINC000408633035	569984200	/nfs/dbraw/zinc/98/42/00/569984200.db2.gz	VDFANRHTPJVCFR-ZDLGFXPLSA-N	-2	3	485.363	4.798	40	30		JJEBHL
O=P([O-])([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100534560	569763861	/nfs/dbraw/zinc/76/38/61/569763861.db2.gz	XVQMYDZWOXOBMD-UHFFFAOYSA-N	-2	3	478.088	4.928	40	30		JJEBHL
CCc1nc(SC(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])n[n-]1	ZINC000408631821	569983190	/nfs/dbraw/zinc/98/31/90/569983190.db2.gz	LXOTXBDTXNQNNO-ZDLGFXPLSA-N	-2	3	453.593	4.804	40	30		JJEBHL
CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(Br)c1[O-]	ZINC000408930694	570079844	/nfs/dbraw/zinc/07/98/44/570079844.db2.gz	AWEWBTFACGMLFX-LRWGFCMQSA-N	-2	3	491.363	4.794	40	30		JJEBHL
COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3c([O-])ccc4ccccc43)c([N+](=O)[O-])c2)cc1	ZINC000012532611	556003377	/nfs/dbraw/zinc/00/33/77/556003377.db2.gz	MDNQZBAWKKUCHU-MFKUBSTISA-N	-2	3	492.513	4.709	40	30		JJEBHL
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc(Br)c1[O-]	ZINC000033723126	569632202	/nfs/dbraw/zinc/63/22/02/569632202.db2.gz	VXFBMIPUCQOIIY-ZRXYRDEMSA-N	-2	3	491.363	4.876	40	30		JJEBHL
COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1[O-]	ZINC000408721711	570027040	/nfs/dbraw/zinc/02/70/40/570027040.db2.gz	XIGWRTMEODETAS-AUEPDCJTSA-N	-2	3	483.278	4.842	40	30		JJEBHL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1[O-]	ZINC000059136365	195391621	/nfs/dbraw/zinc/39/16/21/195391621.db2.gz	YSIKVDPKLKNONC-UKTHLTGXSA-N	-2	3	461.312	4.694	40	30		JJEBHL
CCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])n[n-]1	ZINC000408632821	569984050	/nfs/dbraw/zinc/98/40/50/569984050.db2.gz	TWTWQVYSZDRZEF-ZDLGFXPLSA-N	-2	3	485.363	4.798	40	30		JJEBHL
Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2[O-])S1	ZINC000059459381	569604070	/nfs/dbraw/zinc/60/40/70/569604070.db2.gz	FDLDGLSSLYYANJ-GHXNOFRVSA-N	-2	3	484.169	4.823	40	30		JJEBHL
CCCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)[O-])n[n-]1	ZINC000408630566	569982365	/nfs/dbraw/zinc/98/23/65/569982365.db2.gz	BVRRMRZTEBCJMZ-BKUYFWCQSA-N	-2	3	464.547	4.824	40	30		JJEBHL