smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN1C(=O)/C(=C\c2cc(I)ccc2[O-])SC1=S	ZINC000408733474	557797762	/nfs/dbraw/zinc/79/77/62/557797762.db2.gz	YAWRWYNHIIKJTN-RUDMXATFSA-N	-2	3	421.237	2.283	40	10		HECBHL
COc1cc(C=C2C(=O)N(c3nc(C)cc(=O)[n-]3)N=C2C)cc(Br)c1[O-]	ZINC000014943524	558679775	/nfs/dbraw/zinc/67/97/75/558679775.db2.gz	GLBGMNDNSUIZIK-VZUCSPMQSA-N	-2	3	419.235	2.361	40	10		HECBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc(Br)c1[O-]	ZINC000409236185	560699059	/nfs/dbraw/zinc/69/90/59/560699059.db2.gz	RVFKAADIAIBFBL-VZUCSPMQSA-N	-2	3	418.203	2.225	40	10		HECBHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1	ZINC000408534843	557323956	/nfs/dbraw/zinc/32/39/56/557323956.db2.gz	RLXOWSXEPJEDQU-GXDHUFHOSA-N	-2	3	412.358	2.278	40	10		HECBHL
CCc1nc(SC(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)[O-])n[n-]1	ZINC000408631858	557570019	/nfs/dbraw/zinc/57/00/19/557570019.db2.gz	MIJAUWPFCOTVMF-GXDHUFHOSA-N	-2	3	405.436	2.330	40	10		HECBHL
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc([O-])c(I)c1	ZINC000409399795	560720766	/nfs/dbraw/zinc/72/07/66/560720766.db2.gz	MMQIONAOHFSVHJ-WQLSENKSSA-N	-2	3	406.179	2.458	40	10		HECBHL
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2cc(Cl)ccc2[O-])C3)C[C@@H](C)O1	ZINC000019497575	558896318	/nfs/dbraw/zinc/89/63/18/558896318.db2.gz	XPJYWTMQOKJMAW-CHWSQXEVSA-N	-2	3	404.898	2.301	40	10		HECBHL
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408723596	557772975	/nfs/dbraw/zinc/77/29/75/557772975.db2.gz	XLTXOIOWIQTADI-VZUCSPMQSA-N	-3	3	419.802	2.491	40	10		HECBHL
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2cc(Cl)ccc2[O-])C3)C[C@H](C)O1	ZINC000019497576	558896479	/nfs/dbraw/zinc/89/64/79/558896479.db2.gz	XPJYWTMQOKJMAW-BETUJISGSA-N	-2	3	404.898	2.301	40	10		HECBHL
O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408722791	557771807	/nfs/dbraw/zinc/77/18/07/557771807.db2.gz	NGHMHPVDHQNWDX-NYYWCZLTSA-N	-3	3	419.802	2.491	40	10		HECBHL
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2cc(Cl)ccc2[O-])C3)C[C@H](C)O1	ZINC000072347281	558944250	/nfs/dbraw/zinc/94/42/50/558944250.db2.gz	XPJYWTMQOKJMAW-STQMWFEESA-N	-2	3	404.898	2.301	40	10		HECBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc(Br)c1[O-]	ZINC000409391092	560718854	/nfs/dbraw/zinc/71/88/54/560718854.db2.gz	HAKQDTOAUQHVKQ-IZZDOVSWSA-N	-2	3	418.203	2.225	40	10		HECBHL
Cc1coc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[n-]c3=O)cc2)c1C	ZINC000018141742	558831977	/nfs/dbraw/zinc/83/19/77/558831977.db2.gz	ORBJEGHZJULAIB-QZQOTICOSA-N	-2	3	404.408	2.071	40	10		HECBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Cl)c1[O-]	ZINC000408935972	560656009	/nfs/dbraw/zinc/65/60/09/560656009.db2.gz	FJQWGUJJYLCIDS-WUXMJOGZSA-N	-3	3	416.773	2.419	40	10		HECBHL
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1=Cc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000409040951	560668986	/nfs/dbraw/zinc/66/89/86/560668986.db2.gz	VGPMIMDCTZOJAK-RQOWECAXSA-N	-2	3	402.235	2.095	40	10		HECBHL
Cc1cc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[n-]c3=O)cc2)nc(C)n1	ZINC000104090657	559157805	/nfs/dbraw/zinc/15/78/05/559157805.db2.gz	JEUWXUVCLNYZIZ-FCQUAONHSA-N	-2	3	416.423	2.093	40	10		HECBHL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3[O-])C2=O)cc1	ZINC000408894369	560650539	/nfs/dbraw/zinc/65/05/39/560650539.db2.gz	HSCNGDDYEWLQLF-NTEUORMPSA-N	-2	3	400.774	2.499	40	10		HECBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1[O-]	ZINC000408953332	560657203	/nfs/dbraw/zinc/65/72/03/560657203.db2.gz	PVLYSBPBJGBYPD-NYYWCZLTSA-N	-2	3	416.773	2.449	40	10		HECBHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000059426697	568706376	/nfs/dbraw/zinc/70/63/76/568706376.db2.gz	IUAOWFSIYQNVSP-VZUCSPMQSA-N	-3	3	403.734	2.326	40	10		HECBHL
O=C([O-])CN1C(=O)/C(=C\c2ccc([O-])c(I)c2)SC1=S	ZINC000408964803	560658884	/nfs/dbraw/zinc/65/88/84/560658884.db2.gz	SJXAJUACHNCJHO-RUDMXATFSA-N	-2	3	421.237	2.283	40	10		HECBHL