smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cc([O-])ccc1Br	ZINC000033291050	527040887	/nfs/dbraw/zinc/04/08/87/527040887.db2.gz	XNSCNTRUEWCZQZ-RIYZIHGNSA-N	-1	3	454.143	4.809	10	30		JJEEHM
O=[S@@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[n-]1	ZINC000011687804	527421007	/nfs/dbraw/zinc/42/10/07/527421007.db2.gz	ARFGGIRJBPTBPP-GDLZYMKVSA-N	-1	3	461.384	4.539	10	30	in-man	JJEEHM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000006001633	562936022	/nfs/dbraw/zinc/93/60/22/562936022.db2.gz	QKEDJCCCNZWOBS-CDAVKZRYSA-N	-1	3	454.519	4.580	10	30		JJEEHM
O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)c1ccc(Br)cc1	ZINC000020436770	527049360	/nfs/dbraw/zinc/04/93/60/527049360.db2.gz	JHBCEBMLILHHTL-AWQFTUOYSA-N	-1	3	495.200	4.751	10	30		JJEEHM
O=C(CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1)c1ccc(Br)cc1	ZINC000020436770	527049366	/nfs/dbraw/zinc/04/93/66/527049366.db2.gz	JHBCEBMLILHHTL-AWQFTUOYSA-N	-1	3	495.200	4.751	10	30		JJEEHM
Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C\c2ccc([O-])c(I)c2)S1	ZINC000059224391	195395416	/nfs/dbraw/zinc/39/54/16/195395416.db2.gz	NIYBQSQESULABR-VIZOYTHASA-N	-1	3	470.719	4.850	10	30		JJEEHM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O	ZINC000001643072	194130260	/nfs/dbraw/zinc/13/02/60/194130260.db2.gz	QKEDJCCCNZWOBS-BZBXLLDXSA-N	-1	3	454.519	4.580	10	30	biogenic,in-vivo	JJEEHM
O=[S@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[n-]1	ZINC000001552562	562921283	/nfs/dbraw/zinc/92/12/83/562921283.db2.gz	ARFGGIRJBPTBPP-LJAQVGFWSA-N	-1	3	461.384	4.539	10	30	in-man	JJEEHM
C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000013817026	555629727	/nfs/dbraw/zinc/62/97/27/555629727.db2.gz	XMUPAAIHKAIUSU-QRQCRPRQSA-N	-1	3	456.535	4.804	10	30	biogenic,in-vivo	JJEEHM
CCN1C(=O)/C(=C\c2ccc([O-])c(I)c2)S/C1=N/c1ccc(OC)cc1	ZINC000033294058	521515297	/nfs/dbraw/zinc/51/52/97/521515297.db2.gz	BSKROCSJHFIUCX-WZOFUNJYSA-N	-1	3	480.327	4.629	10	30		JJEEHM
CCN(CC)C(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC(C)C)c1C	ZINC000013950623	555659025	/nfs/dbraw/zinc/65/90/25/555659025.db2.gz	NRBXUNFJPVBMNC-UHFFFAOYSA-N	-1	3	494.429	4.875	10	30		JJEEHM
COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)[n-]2)cc1	ZINC000020159850	555676608	/nfs/dbraw/zinc/67/66/08/555676608.db2.gz	UPSISINQYZMMNN-RDRPBHBLSA-N	-1	3	486.601	4.647	10	30		JJEEHM
COc1ccc(C(C)=NNc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)[n-]2)cc1	ZINC000020159850	555676612	/nfs/dbraw/zinc/67/66/12/555676612.db2.gz	UPSISINQYZMMNN-RDRPBHBLSA-N	-1	3	486.601	4.647	10	30		JJEEHM
C=C(C)[C@@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000013817023	562996591	/nfs/dbraw/zinc/99/65/91/562996591.db2.gz	XMUPAAIHKAIUSU-OYHNWAKOSA-N	-1	3	456.535	4.804	10	30		JJEEHM