smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000002274290	132251254	/nfs/dbraw/zinc/25/12/54/132251254.db2.gz	XXKOFOLFHZAQIB-OOIIIRTPSA-N	-1	2	410.382	2.214	50	10		HECALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000004808898	132289188	/nfs/dbraw/zinc/28/91/88/132289188.db2.gz	OKQGZIGFXGMBLY-GZTJUZNOSA-N	-1	2	410.382	2.215	50	10		HECALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000002909304	132259171	/nfs/dbraw/zinc/25/91/71/132259171.db2.gz	IAFXJMUTDUFVOI-OQLLNIDSSA-N	-1	2	410.382	2.133	50	10		HECALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000008742364	132332996	/nfs/dbraw/zinc/33/29/96/132332996.db2.gz	RTHMLNZCPJOROH-AUWJEWJLSA-N	-1	2	410.338	2.385	50	10		HECALM
O=C([O-])COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccco2)C1=O	ZINC000015912092	569020899	/nfs/dbraw/zinc/02/08/99/569020899.db2.gz	XGGOFKONBRVCSW-JYRVWZFOSA-N	-1	2	404.425	2.289	50	10		HECALM
O=C([O-])COc1ccccc1/C=C1/SC(=S)N(NC(=O)c2ccco2)C1=O	ZINC000002679598	569320574	/nfs/dbraw/zinc/32/05/74/569320574.db2.gz	XGGOFKONBRVCSW-MDWZMJQESA-N	-1	2	404.425	2.289	50	10		HECALM
O=C([O-])c1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O	ZINC000136390287	559276961	/nfs/dbraw/zinc/27/69/61/559276961.db2.gz	XBGJGRKGJFNVIG-JYRVWZFOSA-N	-1	2	401.762	2.323	50	10		HECALM
COc1ccc(N2C(=O)NC(=O)C(=CNCC3(CC(=O)[O-])CCCCC3)C2=O)cc1	ZINC000020622963	558394393	/nfs/dbraw/zinc/39/43/93/558394393.db2.gz	LDRVTIUIAWYKBL-VBKFSLOCSA-N	-1	2	415.446	2.177	50	10		HECALM
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000002248754	132250406	/nfs/dbraw/zinc/25/04/06/132250406.db2.gz	CZEJIMLLFXJWQC-CXUHLZMHSA-N	-1	2	424.409	2.442	50	10		HECALM
O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1	ZINC000004703722	132284092	/nfs/dbraw/zinc/28/40/92/132284092.db2.gz	RMXISXSTTUANOJ-GZTJUZNOSA-N	-1	2	402.366	2.237	50	10		HECALM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000033307068	559051906	/nfs/dbraw/zinc/05/19/06/559051906.db2.gz	QTDYQDWNSZEXCV-GDNBJRDFSA-N	-1	2	424.365	2.443	50	10		HECALM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000016246739	560859656	/nfs/dbraw/zinc/85/96/56/560859656.db2.gz	QTDYQDWNSZEXCV-XNTDXEJSSA-N	-1	2	424.365	2.443	50	10		HECALM
COc1ccc(OC)c(S(=O)(=O)Nc2ccc([O-])c(Sc3nc[nH]n3)c2)c1	ZINC000004001813	557504588	/nfs/dbraw/zinc/50/45/88/557504588.db2.gz	HNHWPRJLVVWHAK-UHFFFAOYSA-N	-1	2	408.461	2.480	50	10		HECALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000008742374	536659246	/nfs/dbraw/zinc/65/92/46/536659246.db2.gz	XXKOFOLFHZAQIB-ZSAINHDTSA-N	-1	2	410.382	2.418	50	10		HECALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(C(=O)[O-])c3)C2=O)cc1	ZINC000005023807	132298505	/nfs/dbraw/zinc/29/85/05/132298505.db2.gz	WFJVPQMRHWSVTF-WJDWOHSUSA-N	-1	2	410.382	2.459	50	10		HECALM
O=C([O-])COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000002248802	132250388	/nfs/dbraw/zinc/25/03/88/132250388.db2.gz	WVCRQCASIDCKND-OQLLNIDSSA-N	-1	2	400.774	2.470	50	10		HECALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000002274292	132251193	/nfs/dbraw/zinc/25/11/93/132251193.db2.gz	XXKOFOLFHZAQIB-PBSOMRJOSA-N	-1	2	410.382	2.214	50	10		HECALM
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1	ZINC000016225917	560859511	/nfs/dbraw/zinc/85/95/11/560859511.db2.gz	LNJVDWYODFPWLL-MHWRWJLKSA-N	-1	2	424.365	2.443	50	10		HECALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)C2=O)cc1	ZINC000008742373	536660111	/nfs/dbraw/zinc/66/01/11/536660111.db2.gz	XXKOFOLFHZAQIB-UEMWTREESA-N	-1	2	410.382	2.418	50	10		HECALM
O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl	ZINC000002727019	132257234	/nfs/dbraw/zinc/25/72/34/132257234.db2.gz	LYULREBDUQSGRF-MDWZMJQESA-N	-1	2	400.774	2.470	50	10		HECALM
O=C([O-])c1cc2c(cc1NS(=O)(=O)c1cccc3nsnc31)OCCCO2	ZINC000019079061	568751831	/nfs/dbraw/zinc/75/18/31/568751831.db2.gz	SBFNVAAAZPGNAZ-UHFFFAOYSA-N	-1	2	407.429	2.352	50	10		HECALM