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-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)ccc1F	ZINC000013367160	206300865	/nfs/dbraw/zinc/30/08/65/206300865.db2.gz	GLZATRBHOYAOMH-UHFFFAOYSA-N	-2	0	364.181	3.632	40	0		FHABRL
O=C([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2Cl)ccc1F	ZINC000013367379	206300931	/nfs/dbraw/zinc/30/09/31/206300931.db2.gz	YEYQGBXEUQGDPU-UHFFFAOYSA-N	-2	0	364.181	3.632	40	0		FHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000101983961	570513968	/nfs/dbraw/zinc/51/39/68/570513968.db2.gz	XXUNMLVXMWONRB-WOJBJXKFSA-N	-2	0	374.444	3.700	40	0		FHABRL
O=C([O-])COc1cccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c1	ZINC000211507008	571307617	/nfs/dbraw/zinc/30/76/17/571307617.db2.gz	HJSAZCRIDAHCHU-DHDCSXOGSA-N	-2	0	371.370	3.509	40	0		FHABRL
O=C([O-])Cc1sc(Nc2ccc(C(=O)[O-])cc2)nc1-c1cccs1	ZINC000408883982	263504012	/nfs/dbraw/zinc/50/40/12/263504012.db2.gz	XMISBTWSMGHFNO-UHFFFAOYSA-N	-2	0	360.416	3.941	40	0		FHABRL
Cc1ccc(S(=O)(=O)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1	ZINC000003148989	206232228	/nfs/dbraw/zinc/23/22/28/206232228.db2.gz	VYMBCAYDTZQHFG-UHFFFAOYSA-N	-2	0	360.218	3.801	40	0		FHABRL
CCCCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000223369585	571278068	/nfs/dbraw/zinc/27/80/68/571278068.db2.gz	SPXOBHMCBKISSY-UHFFFAOYSA-N	-2	0	351.399	3.667	40	0		FHABRL
CCc1nnc(S/C(=C\c2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])o1	ZINC000007342648	571298677	/nfs/dbraw/zinc/29/86/77/571298677.db2.gz	LYOJTAMCJSAEID-WTKPLQERSA-N	-2	0	361.206	3.862	40	0		FHABRL
O=C([O-])c1sc2sc(C(=O)[O-])c(-n3cccc3)c2c1-n1cccc1	ZINC000003850805	204111802	/nfs/dbraw/zinc/11/18/02/204111802.db2.gz	LLCMHXZZYAWUGF-UHFFFAOYSA-N	-2	0	358.400	3.941	40	0		FHABRL
O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccc(Cl)cc2Cl)c1	ZINC000013391940	570777209	/nfs/dbraw/zinc/77/72/09/570777209.db2.gz	YTSGKUFKDBGTRH-UHFFFAOYSA-N	-2	0	354.145	3.642	40	0		FHABRL
O=C(c1ccc([O-])c(Br)c1)c1cc(Br)ccc1[O-]	ZINC000001680358	204016146	/nfs/dbraw/zinc/01/61/46/204016146.db2.gz	PBKFCHWMYIGUBO-UHFFFAOYSA-N	-2	0	372.012	3.854	40	0		FHABRL
O=C([O-])c1ccc(C(=O)[O-])c(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1	ZINC000001698877	204017175	/nfs/dbraw/zinc/01/71/75/204017175.db2.gz	BGOJJHGVMOOKAU-UHFFFAOYSA-N	-2	0	373.364	3.907	40	0	in-vitro	FHABRL
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-]	ZINC000002083221	560186468	/nfs/dbraw/zinc/18/64/68/560186468.db2.gz	BBWXLCKRYRQQPL-KFGODFMUSA-N	-2	0	352.367	3.726	40	0	in-vitro	FHABRL
O=C([O-])c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)[O-])cc3)cc2)cc1	ZINC000001640789	570503628	/nfs/dbraw/zinc/50/36/28/570503628.db2.gz	NQTSEFRXDSPIJI-UHFFFAOYSA-N	-2	0	374.348	3.545	40	0		FHABRL
O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1	ZINC000008104854	570794468	/nfs/dbraw/zinc/79/44/68/570794468.db2.gz	ZXFLDSNJXXQSJU-UHFFFAOYSA-N	-2	0	374.245	3.811	40	0		FHABRL
CCCc1nc(SC(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])n[nH]1	ZINC000007342208	571298665	/nfs/dbraw/zinc/29/86/65/571298665.db2.gz	OONHKGKHULDYFO-YHYXMXQVSA-N	-2	0	374.249	3.987	40	0		FHABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)c1	ZINC000223368057	209191833	/nfs/dbraw/zinc/19/18/33/209191833.db2.gz	XUAOKCJIVHOLRE-UHFFFAOYSA-N	-2	0	364.181	3.632	40	0		FHABRL
O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2Cl)sc2c1CCCC2	ZINC000036624732	207285955	/nfs/dbraw/zinc/28/59/55/207285955.db2.gz	DIKASPZKNNUUMB-UHFFFAOYSA-N	-2	0	371.867	3.779	40	0		FHABRL
CCCCc1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1	ZINC000007055360	571104312	/nfs/dbraw/zinc/10/43/12/571104312.db2.gz	IWGOJFWMENMSNR-UHFFFAOYSA-N	-2	0	351.399	3.667	40	0		FHABRL
CCOc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2CC(=O)[O-])cc1	ZINC000062702305	571319771	/nfs/dbraw/zinc/31/97/71/571319771.db2.gz	XLXLNKNTGOOOLD-UHFFFAOYSA-N	-2	0	351.358	3.626	40	0		FHABRL
Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3[nH]2)c([S-])cc1Cl	ZINC000027314129	571011658	/nfs/dbraw/zinc/01/16/58/571011658.db2.gz	PJORYKXENKUDFV-UHFFFAOYSA-N	-2	0	353.856	3.614	40	0		FHABRL
O=C([O-])c1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)[O-])c1	ZINC000003065163	209399465	/nfs/dbraw/zinc/39/94/65/209399465.db2.gz	MYBWCANRXHYEJM-UHFFFAOYSA-N	-2	0	354.145	3.642	40	0		FHABRL
O=C(c1ccc([O-])c(Br)c1)c1ccc([O-])c(Br)c1	ZINC000004404377	207018377	/nfs/dbraw/zinc/01/83/77/207018377.db2.gz	AASBDOJNAWKWHT-UHFFFAOYSA-N	-2	0	372.012	3.854	40	0		FHABRL
C[C@]12CC[C@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CCC2=O	ZINC000006519453	207144272	/nfs/dbraw/zinc/14/42/72/207144272.db2.gz	XYNRXDLLYXFCRS-OVWQWFNUSA-N	-2	0	350.351	3.583	40	0	in-vitro	FHABRL
C[C@@]12CC[C@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CCC2=O	ZINC000002046805	560186364	/nfs/dbraw/zinc/18/63/64/560186364.db2.gz	XYNRXDLLYXFCRS-NBOOPKSLSA-N	-2	0	350.351	3.583	40	0	in-vitro	FHABRL
CC(C)(CC(=O)[O-])c1cc(Br)c([O-])c(Br)c1	ZINC000085398515	570537612	/nfs/dbraw/zinc/53/76/12/570537612.db2.gz	DCUHVDDMJYCXLX-UHFFFAOYSA-N	-2	0	352.022	3.670	40	0		FHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000252370461	571291422	/nfs/dbraw/zinc/29/14/22/571291422.db2.gz	XXUNMLVXMWONRB-NJZPDEBBSA-N	-2	0	374.444	3.700	40	0		FHABRL
O=C([O-])c1cc(NC(=S)Nc2cccc(Cl)c2)cc(C(=O)[O-])c1	ZINC000216930665	263458596	/nfs/dbraw/zinc/45/85/96/263458596.db2.gz	MBCLGRIDQQHGNC-UHFFFAOYSA-N	-2	0	350.783	3.545	40	0		FHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000016607684	211164028	/nfs/dbraw/zinc/16/40/28/211164028.db2.gz	XXUNMLVXMWONRB-DIJDEUIISA-N	-2	0	374.444	3.700	40	0		FHABRL
C[C@@]12CC[C@@H]3c4ccc(OP(=O)([O-])[O-])cc4CC[C@@H]3[C@@H]1CCC2=O	ZINC000006491314	560205958	/nfs/dbraw/zinc/20/59/58/560205958.db2.gz	XYNRXDLLYXFCRS-MUQADHOPSA-N	-2	0	350.351	3.583	40	0	in-vitro	FHABRL
O=C([O-])Cc1sc(Nc2ccc(C(=O)[O-])cc2)nc1-c1ccccc1	ZINC000006721531	570653200	/nfs/dbraw/zinc/65/32/00/570653200.db2.gz	MROJKWZHTDAGOI-UHFFFAOYSA-N	-2	0	354.387	3.879	40	0		FHABRL
O=C([O-])C(Cc1ccc2c(c1)CCC2)(Cc1ccc2c(c1)CCC2)C(=O)[O-]	ZINC000001645328	210363965	/nfs/dbraw/zinc/36/39/65/210363965.db2.gz	CTDGBRNHJQUFAI-UHFFFAOYSA-N	-2	0	364.441	3.605	40	0		FHABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)c1	ZINC000223368139	222776675	/nfs/dbraw/zinc/77/66/75/222776675.db2.gz	LOUQVVCUBMSGCR-UHFFFAOYSA-N	-2	0	364.181	3.632	40	0		FHABRL
CCc1nc(SC(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])n[nH]1	ZINC000007342410	571298577	/nfs/dbraw/zinc/29/85/77/571298577.db2.gz	OWDADHKZZPCAPY-WTKPLQERSA-N	-2	0	360.222	3.597	40	0		FHABRL
O=C([O-])c1c2c(ccc1C[C@@H](Cc1ccc3c(c1)CCC3)C(=O)[O-])CCC2	ZINC000001646082	210363538	/nfs/dbraw/zinc/36/35/38/210363538.db2.gz	GGQQTWKCZLHUPJ-LJQANCHMSA-N	-2	0	364.441	3.848	40	0		FHABRL
CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)[O-])c1O	ZINC000031159020	560090504	/nfs/dbraw/zinc/09/05/04/560090504.db2.gz	CQCKOPHUTBMXHC-UHFFFAOYSA-N	-2	0	358.390	3.898	40	0	biogenic,in-vitro	FHABRL
Cc1nnc(S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])o1	ZINC000211527993	571307679	/nfs/dbraw/zinc/30/76/79/571307679.db2.gz	OZOTXCSUFVAOAR-ZSOIEALJSA-N	-2	0	372.358	3.554	40	0		FHABRL
O=C([O-])Cc1ccc(OCCCCCOc2ccc(CC(=O)[O-])cc2)cc1	ZINC000001699483	570504871	/nfs/dbraw/zinc/50/48/71/570504871.db2.gz	MTLHLUGTAHWVIL-UHFFFAOYSA-N	-2	0	372.417	3.569	40	0		FHABRL
O=C([O-])c1c2c(ccc1C[C@H](Cc1ccc3c(c1)CCC3)C(=O)[O-])CCC2	ZINC000006513393	570648410	/nfs/dbraw/zinc/64/84/10/570648410.db2.gz	GGQQTWKCZLHUPJ-IBGZPJMESA-N	-2	0	364.441	3.848	40	0		FHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000101983968	222287869	/nfs/dbraw/zinc/28/78/69/222287869.db2.gz	XXUNMLVXMWONRB-PMACEKPBSA-N	-2	0	374.444	3.700	40	0		FHABRL
CC(C)(c1ccc(OCCC(=O)[O-])cc1)c1ccc(OCCC(=O)[O-])cc1	ZINC000255187024	222997317	/nfs/dbraw/zinc/99/73/17/222997317.db2.gz	AUTGQMGAOITRHO-UHFFFAOYSA-N	-2	0	372.417	3.720	40	0		FHABRL
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-]	ZINC000002083224	560186478	/nfs/dbraw/zinc/18/64/78/560186478.db2.gz	BBWXLCKRYRQQPL-RSJGLCBASA-N	-2	0	352.367	3.726	40	0	in-vitro	FHABRL
CCOc1cc(C(=O)[O-])cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000007604101	570591638	/nfs/dbraw/zinc/59/16/38/570591638.db2.gz	RCRYLBLTAHLRJD-UHFFFAOYSA-N	-2	0	350.754	3.714	40	0		FHABRL
Cc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])o1	ZINC000211527478	571307635	/nfs/dbraw/zinc/30/76/35/571307635.db2.gz	AMQPFLVHFDMGKG-ZSOIEALJSA-N	-2	0	372.358	3.554	40	0		FHABRL
Cc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])o1	ZINC000211536639	571212103	/nfs/dbraw/zinc/21/21/03/571212103.db2.gz	COWZEULYGCMVFI-ZSOIEALJSA-N	-2	0	372.358	3.554	40	0		FHABRL
O=C([O-])COc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1	ZINC000211506901	571307710	/nfs/dbraw/zinc/30/77/10/571307710.db2.gz	OMPIWGFWOSEZGA-DHDCSXOGSA-N	-2	0	371.370	3.509	40	0		FHABRL