smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1c(Cl)cc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1OCC	ZINC000408633135	557585989	/nfs/dbraw/zinc/58/59/89/557585989.db2.gz	WHBQHABRZPQRQH-PTNGSMBKSA-N	-2	3	421.906	4.039	40	30		HIEBHL
O=S(=O)([N-]c1cccnc1)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000020060655	560880409	/nfs/dbraw/zinc/88/04/09/560880409.db2.gz	KNGPQDLOTKUIAX-BUVRLJJBSA-N	-2	3	403.463	4.492	40	30		HIEBHL
CCCc1nc(SC(=Cc2ccccc2OCc2ccccc2C#N)C(=O)[O-])n[n-]1	ZINC000408633265	569386137	/nfs/dbraw/zinc/38/61/37/569386137.db2.gz	XJCSDIPFCULCHC-UNOMPAQXSA-N	-2	3	420.494	4.426	40	30		HIEBHL
C=CCOc1ccc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1Br	ZINC000408633109	557585946	/nfs/dbraw/zinc/58/59/46/557585946.db2.gz	VXTMIWMZIZIEAX-UVTDQMKNSA-N	-2	3	424.320	4.302	40	30		HIEBHL
CCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000035657123	557811958	/nfs/dbraw/zinc/81/19/58/557811958.db2.gz	AMXXIJSXVVWTTQ-JSDDMWTDSA-N	-2	3	402.859	4.368	40	30		HIEBHL
CCCc1nc(SC(=Cc2ccccc2OCc2ccc(C#N)cc2)C(=O)[O-])n[n-]1	ZINC000408630869	569386160	/nfs/dbraw/zinc/38/61/60/569386160.db2.gz	DJWYOATZCAQENG-UNOMPAQXSA-N	-2	3	420.494	4.426	40	30		HIEBHL
[O-]c1ccc(Cl)cc1C=NNc1nnc2c3cc(Br)ccc3nc-2[n-]1	ZINC000013382162	560806136	/nfs/dbraw/zinc/80/61/36/560806136.db2.gz	JGWNQCUTUZLPOS-FBCYGCLPSA-N	-2	3	417.654	4.074	40	30		HIEBHL
O=S(=O)([N-]/N=C/c1cc(Cl)ccc1[O-])c1cc(Cl)c(Cl)cc1Cl	ZINC000001657208	557279249	/nfs/dbraw/zinc/27/92/49/557279249.db2.gz	CVECOZAJZRETHT-NGYBGAFCSA-N	-2	3	414.097	4.318	40	30		HIEBHL
COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1[O-]	ZINC000137892909	569363105	/nfs/dbraw/zinc/36/31/05/569363105.db2.gz	QYQGDMLNPRUDLL-QRIYPMNQSA-N	-2	3	411.302	4.038	40	30		HIEBHL
COc1cc(-c2nc3ccccn3c2/N=C/c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-]	ZINC000034105422	521907189	/nfs/dbraw/zinc/90/71/89/521907189.db2.gz	BHDIERXOFSTGDJ-WSDLNYQXSA-N	-2	3	404.382	4.080	40	30		HIEBHL
O=C([O-])c1cc(/N=C\c2ccc([O-])c(I)c2)ccc1Cl	ZINC000408962713	560658545	/nfs/dbraw/zinc/65/85/45/560658545.db2.gz	JNJWWWWDPKPPGI-IDUWFGFVSA-N	-2	3	401.587	4.099	40	30		HIEBHL
CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc(Cl)c1[O-]	ZINC000106599186	569362704	/nfs/dbraw/zinc/36/27/04/569362704.db2.gz	RUHFLCHRFRFXJL-KHRYYQJGSA-N	-2	3	409.920	4.276	40	30		HIEBHL
CCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656932	557806290	/nfs/dbraw/zinc/80/62/90/557806290.db2.gz	PRNMRGLWPWAGQY-JSDDMWTDSA-N	-2	3	402.859	4.368	40	30		HIEBHL
O=S(=O)([N-]/N=C\c1cc(Cl)ccc1[O-])c1cc(Cl)c(Cl)cc1Cl	ZINC000017379857	558827268	/nfs/dbraw/zinc/82/72/68/558827268.db2.gz	CVECOZAJZRETHT-FXBPXSCXSA-N	-2	3	414.097	4.318	40	30		HIEBHL
CCCc1nc(SC(=Cc2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)[O-])n[n-]1	ZINC000408632438	569386183	/nfs/dbraw/zinc/38/61/83/569386183.db2.gz	PZXIHAYGAGIEDI-UNOMPAQXSA-N	-2	3	420.494	4.426	40	30		HIEBHL
CCCCCCCCCCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000034803915	571316535	/nfs/dbraw/zinc/31/65/35/571316535.db2.gz	CRTLLTFVYOUDFN-UHFFFAOYSA-N	-4	3	402.405	4.469	40	30		HIEBHL
CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc(Cl)c1[O-]	ZINC000033603608	569362345	/nfs/dbraw/zinc/36/23/45/569362345.db2.gz	RUHFLCHRFRFXJL-ZFCGCGTISA-N	-2	3	409.920	4.276	40	30		HIEBHL
[O-]c1ccccc1/N=C\c1cc(Br)cc(I)c1[O-]	ZINC000409100799	560677071	/nfs/dbraw/zinc/67/70/71/560677071.db2.gz	WTWFKHSKPYSGEZ-APSNUPSMSA-N	-2	3	418.028	4.216	40	30		HIEBHL
COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1[O-]	ZINC000108948423	569362995	/nfs/dbraw/zinc/36/29/95/569362995.db2.gz	QYQGDMLNPRUDLL-FCWFZMKMSA-N	-2	3	411.302	4.038	40	30		HIEBHL
C=CCOc1ccc(Br)cc1C=C(Sc1n[n-]c(CCC)n1)C(=O)[O-]	ZINC000408632213	557577226	/nfs/dbraw/zinc/57/72/26/557577226.db2.gz	OTVORCZPHHWIMV-UVTDQMKNSA-N	-2	3	424.320	4.302	40	30		HIEBHL
Cc1ccc([O-])c(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])c1	ZINC000101539414	568936305	/nfs/dbraw/zinc/93/63/05/568936305.db2.gz	WEBQEWFPRUSVHW-UBKPWBPPSA-N	-3	3	401.054	4.387	40	30		HIEBHL
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc(Br)c1[O-]	ZINC000019860981	560876541	/nfs/dbraw/zinc/87/65/41/560876541.db2.gz	NSRVLRWXKLCRSB-OCKHKDLRSA-N	-2	3	419.304	4.275	40	30		HIEBHL
CCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])n[n-]1	ZINC000213403325	569272078	/nfs/dbraw/zinc/27/20/78/569272078.db2.gz	MPNCXHVHUFIJFZ-WQRHYEAKSA-N	-2	3	406.467	4.036	40	30		HIEBHL
COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccccc2C(=O)[O-])ccc1[O-]	ZINC000059596679	568706722	/nfs/dbraw/zinc/70/67/22/568706722.db2.gz	MVUXYUZANYKVFL-ZMOGYAJESA-N	-2	3	401.422	4.473	40	30		HIEBHL
CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Br)c1[O-]	ZINC000046192345	569352153	/nfs/dbraw/zinc/35/21/53/569352153.db2.gz	FGWUQSRTZYLOMC-VXLYETTFSA-N	-2	3	419.304	4.357	40	30		HIEBHL
CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2[O-])ccc1[O-]	ZINC000408731341	557796785	/nfs/dbraw/zinc/79/67/85/557796785.db2.gz	JWEZMPWVXZKQPG-YDZHTSKRSA-N	-2	3	418.409	4.470	40	30		HIEBHL
CCCCOCCS(=O)(=O)[N-]c1ccc(Cl)cc1/C(=N/[O-])c1ccccc1	ZINC000005951546	557682345	/nfs/dbraw/zinc/68/23/45/557682345.db2.gz	FSZQHZQIVMEGSU-XUTLUUPISA-N	-2	3	410.923	4.125	40	30		HIEBHL
[O-]c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1	ZINC000113862382	560805659	/nfs/dbraw/zinc/80/56/59/560805659.db2.gz	ARDUYFVXWLUBQV-FRKPEAEDSA-N	-2	3	418.028	4.216	40	30		HIEBHL
CCCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])n[n-]1	ZINC000408631450	569386154	/nfs/dbraw/zinc/38/61/54/569386154.db2.gz	JFPJNJBVWSMASQ-UNOMPAQXSA-N	-2	3	420.494	4.426	40	30		HIEBHL