smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000408945592	570083433	/nfs/dbraw/zinc/08/34/33/570083433.db2.gz	WXHDYBJZHTWYOA-NTUHNPAUSA-N	-3	3	475.251	2.918	40	10		JFCBHL
O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)cc1	ZINC000409192957	570162499	/nfs/dbraw/zinc/16/24/99/570162499.db2.gz	HOWQARJWFRBQMO-KPKJPENVSA-N	-3	3	494.266	2.526	40	10		JFCBHL
O=P([O-])([O-])C(O)(CCn1c(-c2ccccc2)csc1=Nc1ccccc1)P(=O)([O-])[O-]	ZINC000002262237	554122662	/nfs/dbraw/zinc/12/26/62/554122662.db2.gz	INXNFICSYNWQPJ-UHFFFAOYSA-O	-4	3	471.388	2.838	40	10		JFCBHL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c(OC)c1	ZINC000408964354	570086995	/nfs/dbraw/zinc/08/69/95/570086995.db2.gz	QYPBFSUPPOUANB-KPKJPENVSA-N	-2	3	494.241	2.680	40	10		JFCBHL
O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000408904585	570070371	/nfs/dbraw/zinc/07/03/71/570070371.db2.gz	LUUTVAPOHJWQJZ-JXMROGBWSA-N	-2	3	452.179	2.802	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000408940162	570082473	/nfs/dbraw/zinc/08/24/73/570082473.db2.gz	NPZVJNIZWVNINA-WUXMJOGZSA-N	-3	3	461.224	2.528	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000409194612	570163087	/nfs/dbraw/zinc/16/30/87/570163087.db2.gz	PSOOYCPEICAXHS-WUXMJOGZSA-N	-3	3	477.292	2.693	40	10		JFCBHL
COc1ccccc1N1C(=O)/C(=C\c2ccc([O-])c(I)c2)C(=O)[N-]C1=S	ZINC000009323535	555096808	/nfs/dbraw/zinc/09/68/08/555096808.db2.gz	KFECWJSLGKEMSV-FLIBITNWSA-N	-2	3	480.283	2.837	40	10		JFCBHL
COc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)cc1	ZINC000408964932	570087083	/nfs/dbraw/zinc/08/70/83/570087083.db2.gz	UDEPHUBCHXBPMG-MDWZMJQESA-N	-2	3	480.283	2.837	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc(I)c1[O-]	ZINC000409017586	570101836	/nfs/dbraw/zinc/10/18/36/570101836.db2.gz	FRKGFCXCQOCNMD-LFYBBSHMSA-N	-2	3	498.273	2.976	40	10		JFCBHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc(I)c1[O-]	ZINC000016195046	556129001	/nfs/dbraw/zinc/12/90/01/556129001.db2.gz	XXUFZRPLKQTTPE-VZUCSPMQSA-N	-2	3	465.203	2.907	40	10		JFCBHL
COc1cc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000036613181	569778051	/nfs/dbraw/zinc/77/80/51/569778051.db2.gz	VOJBXPTUGNWCOE-ISAHRAOESA-N	-3	3	476.326	2.683	40	10		JFCBHL
O=C1[N-]C(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000409017621	570101756	/nfs/dbraw/zinc/10/17/56/570101756.db2.gz	GBUGLABHGKZTKJ-WUXMJOGZSA-N	-2	3	468.247	2.967	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(I)c1[O-]	ZINC000408914190	570074413	/nfs/dbraw/zinc/07/44/13/570074413.db2.gz	XIIPMASKRRIYPS-LFYBBSHMSA-N	-2	3	482.205	2.811	40	10		JFCBHL
COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1c(CC(=O)OC)[n-]n(-c2ccccc2)c1=O	ZINC000044791099	523380228	/nfs/dbraw/zinc/38/02/28/523380228.db2.gz	LIMOJMLWLLJPII-UYRXBGFRSA-N	-2	3	474.473	2.643	40	10		JFCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(I)c1[O-]	ZINC000408695302	570017665	/nfs/dbraw/zinc/01/76/65/570017665.db2.gz	RMHBZQZHZUKWTP-KPKJPENVSA-N	-2	3	470.263	2.800	40	10		JFCBHL
O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc([O-])c(I)c1	ZINC000408904128	570070336	/nfs/dbraw/zinc/07/03/36/570070336.db2.gz	FEMFLVDPKZNEKB-XYOKQWHBSA-N	-2	3	450.257	2.828	40	10		JFCBHL
Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3cc(SCC(=O)[O-])c([O-])c4ccccc34)ccc21	ZINC000001893406	194153032	/nfs/dbraw/zinc/15/30/32/194153032.db2.gz	MPVOMYOUCHNTSW-UHFFFAOYSA-N	-3	3	460.489	2.968	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1[O-]	ZINC000009295827	555072181	/nfs/dbraw/zinc/07/21/81/555072181.db2.gz	FEXGRDNCEPDWCE-WUXMJOGZSA-N	-2	3	498.273	2.976	40	10		JFCBHL
Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])c([O-])cc3[O-])C2=O)ccc1Br	ZINC000408767617	570038254	/nfs/dbraw/zinc/03/82/54/570038254.db2.gz	YZKACTDWSHLIPS-VZUCSPMQSA-N	-3	3	462.212	2.743	40	10		JFCBHL
CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3[O-])C2=O)cc1	ZINC000408883674	570063686	/nfs/dbraw/zinc/06/36/86/570063686.db2.gz	UISQEGNEYODLDS-XNTDXEJSSA-N	-2	3	459.252	2.998	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1[O-]	ZINC000408952355	570084327	/nfs/dbraw/zinc/08/43/27/570084327.db2.gz	NLDINFVGNFKPGH-NYYWCZLTSA-N	-2	3	461.224	2.558	40	10		JFCBHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])cc3O)C2=O)cc1	ZINC000059426732	569603644	/nfs/dbraw/zinc/60/36/44/569603644.db2.gz	IEWYYLOFHWUYGM-WUXMJOGZSA-N	-2	3	464.215	2.677	40	10		JFCBHL
COc1cc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000036613182	569778105	/nfs/dbraw/zinc/77/81/05/569778105.db2.gz	VOJBXPTUGNWCOE-NJQKBMNKSA-N	-3	3	476.326	2.683	40	10		JFCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1[O-]	ZINC000408935294	570081290	/nfs/dbraw/zinc/08/12/90/570081290.db2.gz	CNQXEIUPRCRNST-WUXMJOGZSA-N	-2	3	462.212	2.738	40	10		JFCBHL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)cc1	ZINC000408963057	570086586	/nfs/dbraw/zinc/08/65/86/570086586.db2.gz	MAJKHRINKWHTSG-MDWZMJQESA-N	-2	3	464.215	2.672	40	10		JFCBHL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])cc3O)C2=O)cc1	ZINC000408986856	570092612	/nfs/dbraw/zinc/09/26/12/570092612.db2.gz	NLCBBZSBCFYYDY-QPEQYQDCSA-N	-2	3	478.242	2.931	40	10		JFCBHL
CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1	ZINC000408891279	570065697	/nfs/dbraw/zinc/06/56/97/570065697.db2.gz	OALIJYGAJNOLRQ-NTEUORMPSA-N	-2	3	459.252	2.998	40	10		JFCBHL
Cc1c(Br)ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)C(=O)[N-]C4=O)C2=O)c1C	ZINC000408534244	570189348	/nfs/dbraw/zinc/18/93/48/570189348.db2.gz	PWAIJQJBVOCWIW-RIYZIHGNSA-N	-2	3	483.278	2.528	40	10		JFCBHL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)cc1	ZINC000001177614	522078609	/nfs/dbraw/zinc/07/86/09/522078609.db2.gz	UFBZABNKPBYCKS-QPEQYQDCSA-N	-2	3	475.251	2.616	40	10		JFCBHL
Cc1cccc(-n2c(=O)[nH]c([O-])c(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2=O)c1	ZINC000016349888	524136174	/nfs/dbraw/zinc/13/61/74/524136174.db2.gz	HACIQUIAIOHEQM-XNTDXEJSSA-N	-2	3	466.837	2.700	40	10		JFCBHL
Cc1cccc(-n2c([O-])c(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c(=O)[nH]c2=O)c1	ZINC000016349888	524136180	/nfs/dbraw/zinc/13/61/80/524136180.db2.gz	HACIQUIAIOHEQM-XNTDXEJSSA-N	-2	3	466.837	2.700	40	10		JFCBHL