smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nc(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])n[nH]1	ZINC000213401650	856457382	/nfs/dbraw/zinc/45/73/82/856457382.db2.gz	VJMFVXDVALLSSC-DHDCSXOGSA-N	-2	0	399.428	3.852	40	0		GHABRL
CCc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])o1	ZINC000213412779	856457754	/nfs/dbraw/zinc/45/77/54/856457754.db2.gz	QFNLOCRVHBDEDJ-ZROIWOOFSA-N	-2	0	386.385	3.808	40	0		GHABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)c1	ZINC000223370217	570951160	/nfs/dbraw/zinc/95/11/60/570951160.db2.gz	PHOKPDKCPUUYNL-UHFFFAOYSA-N	-2	0	397.733	3.997	40	0		GHABRL
Cc1n[nH]c(SC(=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])n1	ZINC000006199593	856376825	/nfs/dbraw/zinc/37/68/25/856376825.db2.gz	VVDGIYZRUGZRPP-NVNXTCNLSA-N	-2	0	385.401	3.598	40	0		GHABRL
O=C([O-])Cc1c(-c2ccc(Br)cc2)nc2ccccc2c1C(=O)[O-]	ZINC000062702310	856812536	/nfs/dbraw/zinc/81/25/36/856812536.db2.gz	NAAYYAIYBSTPPD-UHFFFAOYSA-N	-2	0	386.201	3.990	40	0		GHABRL
Cc1nnc(S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[O-])o1	ZINC000007603720	856393818	/nfs/dbraw/zinc/39/38/18/856393818.db2.gz	VMZMFTYCSZKWMQ-NVNXTCNLSA-N	-2	0	386.385	3.862	40	0		GHABRL
Cc1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])o1	ZINC000007603715	856393833	/nfs/dbraw/zinc/39/38/33/856393833.db2.gz	QCFIYDLRMRDQKA-NVNXTCNLSA-N	-2	0	386.385	3.862	40	0		GHABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000226353498	231037106	/nfs/dbraw/zinc/03/71/06/231037106.db2.gz	FVFCPETVMFTJAO-UHFFFAOYSA-N	-2	0	387.413	3.763	40	0		GHABRL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)ccc1F	ZINC000223371978	570951260	/nfs/dbraw/zinc/95/12/60/570951260.db2.gz	WEVWVJORIXMVQT-UHFFFAOYSA-N	-2	0	397.733	3.997	40	0		GHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nc2ccccc2[nH]1)C(=O)[O-]	ZINC000050548060	856443090	/nfs/dbraw/zinc/44/30/90/856443090.db2.gz	AYFSFRKJWDXQAJ-SWEABUAFSA-N	-2	0	392.440	3.662	40	0		GHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nc2ccccc2o1)C(=O)[O-]	ZINC000211512924	856456051	/nfs/dbraw/zinc/45/60/51/856456051.db2.gz	VWGIZPYUXXYGPL-SWEABUAFSA-N	-2	0	393.424	3.927	40	0		GHABRL
O=C([O-])COc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1	ZINC000005059733	204108211	/nfs/dbraw/zinc/10/82/11/204108211.db2.gz	FGFYVMFFFZDAMP-UHFFFAOYSA-N	-2	0	391.379	3.768	40	0		GHABRL
CCc1nnc(S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])o1	ZINC000213413241	856457458	/nfs/dbraw/zinc/45/74/58/856457458.db2.gz	RYPFHDMKJWTADK-ZROIWOOFSA-N	-2	0	386.385	3.808	40	0		GHABRL
CCCc1nc(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])n[nH]1	ZINC000213375114	856457879	/nfs/dbraw/zinc/45/78/79/856457879.db2.gz	TWEJQUGNRZBNIF-GDNBJRDFSA-N	-2	0	399.428	3.933	40	0		GHABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1	ZINC000223368405	570951225	/nfs/dbraw/zinc/95/12/25/570951225.db2.gz	UHFFFULDEJHKLE-UHFFFAOYSA-N	-2	0	397.733	3.997	40	0		GHABRL
CCc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])o1	ZINC000214860559	856459003	/nfs/dbraw/zinc/45/90/03/856459003.db2.gz	DANCERFUGZGEFK-ZROIWOOFSA-N	-2	0	386.385	3.808	40	0		GHABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000226353097	231037120	/nfs/dbraw/zinc/03/71/20/231037120.db2.gz	DTPPCZQHXRMPOE-UHFFFAOYSA-N	-2	0	387.413	3.763	40	0		GHABRL
Cc1nnc(S/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)[O-])o1	ZINC000007365704	856393202	/nfs/dbraw/zinc/39/32/02/856393202.db2.gz	FNJSBBULWXVWTO-SXGWCWSVSA-N	-2	0	399.428	3.702	40	0		GHABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000226353525	231036950	/nfs/dbraw/zinc/03/69/50/231036950.db2.gz	UCFXAOFECZSCRZ-UHFFFAOYSA-N	-2	0	391.376	3.593	40	0		GHABRL
CC(C)[C@H]1O[C@H]2c3cc(CCC(=O)[O-])ccc3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-]	ZINC000257201211	209053366	/nfs/dbraw/zinc/05/33/66/209053366.db2.gz	AGTOMTZBAFYEJE-SFUIVIKGSA-N	-2	0	376.449	3.678	40	0		GHABRL
O=C([O-])c1c(Cl)c(Br)c(C(=O)[O-])c(Cl)c1Br	ZINC000025666885	207306090	/nfs/dbraw/zinc/30/60/90/207306090.db2.gz	IZBGVBHSTVKWHB-UHFFFAOYSA-N	-2	0	392.814	3.915	40	0		GHABRL
O=C([O-])c1cc(NC(=O)c2cc(Cl)c3ccccc3c2[O-])cc(C(=O)[O-])c1	ZINC000016525370	221364766	/nfs/dbraw/zinc/36/47/66/221364766.db2.gz	HAYRTSZETZXFIJ-UHFFFAOYSA-N	-3	0	385.759	3.848	40	0		GHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nc2ccccc2[nH]1)C(=O)[O-]	ZINC000408631712	528151405	/nfs/dbraw/zinc/15/14/05/528151405.db2.gz	AYFSFRKJWDXQAJ-MPMPPSQCSA-N	-2	0	392.440	3.662	40	0		GHABRL
Cc1n[nH]c(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])n1	ZINC000006130615	856376697	/nfs/dbraw/zinc/37/66/97/856376697.db2.gz	FMGNYKVPJLALKM-NVNXTCNLSA-N	-2	0	385.401	3.598	40	0		GHABRL
CCc1nc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000213391081	856457404	/nfs/dbraw/zinc/45/74/04/856457404.db2.gz	ZHHSIEMSHUVLIB-ZROIWOOFSA-N	-2	0	385.401	3.543	40	0		GHABRL
CCc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])n[nH]1	ZINC000213399423	856457586	/nfs/dbraw/zinc/45/75/86/856457586.db2.gz	XPKWPDIMJYDRDF-ZROIWOOFSA-N	-2	0	385.401	3.543	40	0		GHABRL
CCc1nc(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])n[nH]1	ZINC000213391554	856457771	/nfs/dbraw/zinc/45/77/71/856457771.db2.gz	XNEILKZOTCURNC-ZROIWOOFSA-N	-2	0	385.401	3.543	40	0		GHABRL
O=C([O-])COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000001667532	206387941	/nfs/dbraw/zinc/38/79/41/206387941.db2.gz	SJTYWYNVLFFTSD-UHFFFAOYSA-N	-2	0	385.199	3.511	40	0		GHABRL
O=S(=O)([N-]c1nnc2ccc3ccccc3n21)c1ccc(Cl)cc1[S-]	ZINC000001650668	206388753	/nfs/dbraw/zinc/38/87/53/206388753.db2.gz	ZXDAYDUEGZVMIB-UHFFFAOYSA-N	-2	0	390.877	3.625	40	0		GHABRL
O=C([O-])Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)[O-]	ZINC000011770508	570582108	/nfs/dbraw/zinc/58/21/08/570582108.db2.gz	ONVOMTWESZULRV-UHFFFAOYSA-N	-2	0	386.201	3.990	40	0		GHABRL
O=S(c1cc(Br)ccc1[O-])c1cc(Br)ccc1[O-]	ZINC000001868544	206393299	/nfs/dbraw/zinc/39/32/99/206393299.db2.gz	ZCOYXFAPPXRXMJ-UHFFFAOYSA-N	-2	0	392.068	3.790	40	0		GHABRL
Nc1cc(C(=O)[O-])ccc1Oc1ccc(Oc2ccc(C(=O)[O-])cc2N)cc1	ZINC000255189619	570744720	/nfs/dbraw/zinc/74/47/20/570744720.db2.gz	RDAWXSQJXUETJV-UHFFFAOYSA-N	-2	0	380.356	3.832	40	0		GHABRL
Cc1cc(S(=O)(=O)[N-]c2nc(Nc3ccccc3)n[nH]2)c([S-])cc1Cl	ZINC000027312510	570433096	/nfs/dbraw/zinc/43/30/96/570433096.db2.gz	MOGUXFMGDHBSDL-UHFFFAOYSA-N	-2	0	395.897	3.600	40	0		GHABRL
Cc1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)c(C(=O)[O-])c3)sc2c1	ZINC000032611688	601843552	/nfs/dbraw/zinc/84/35/52/601843552.db2.gz	IEJDVDGDIRQPRK-UHFFFAOYSA-N	-2	0	382.850	3.757	40	0		GHABRL
CCOc1cc(C(=O)[O-])cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000007604099	570428991	/nfs/dbraw/zinc/42/89/91/570428991.db2.gz	LQZACXMFCRDQEV-UHFFFAOYSA-N	-2	0	395.205	3.823	40	0		GHABRL
CCCc1nc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000213374855	856457795	/nfs/dbraw/zinc/45/77/95/856457795.db2.gz	YBRJHIQFGKNWCH-GDNBJRDFSA-N	-2	0	399.428	3.933	40	0		GHABRL
CC(C)[C@H]1O[C@H]2c3cc(CCC(=O)[O-])ccc3OC(C)(C)[C@@H]2C[C@H]1C(=O)[O-]	ZINC000257201210	212001595	/nfs/dbraw/zinc/00/15/95/212001595.db2.gz	AGTOMTZBAFYEJE-RGCFKVTRSA-N	-2	0	376.449	3.678	40	0		GHABRL
Cc1nnc(S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)[O-])o1	ZINC000007603823	570428771	/nfs/dbraw/zinc/42/87/71/570428771.db2.gz	SWAZYRZFLSXRKO-OQFOIZHKSA-N	-2	0	391.630	3.717	40	0		GHABRL
Cc1cc(C=C2NC(=O)[N-]C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2	ZINC000035339499	856440504	/nfs/dbraw/zinc/44/05/04/856440504.db2.gz	LWKARJNZMFXQIC-MDWZMJQESA-N	-2	0	385.445	3.753	40	0		GHABRL
CCc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])n[nH]1	ZINC000213401463	856457886	/nfs/dbraw/zinc/45/78/86/856457886.db2.gz	UJIJHRBVYGCOLO-DHDCSXOGSA-N	-2	0	399.428	3.852	40	0		GHABRL
CCOc1ccc2nc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3C)sc2c1	ZINC000020193683	957128160	/nfs/dbraw/zinc/12/81/60/957128160.db2.gz	BNRZHVFXXXROMB-UHFFFAOYSA-N	-2	0	392.458	3.502	40	0		GHABRL
Cc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])o1	ZINC000007603713	856394158	/nfs/dbraw/zinc/39/41/58/856394158.db2.gz	HHOVPTRONAKQFQ-NVNXTCNLSA-N	-2	0	386.385	3.862	40	0		GHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nc2ccccc2o1)C(=O)[O-]	ZINC000211513018	856456162	/nfs/dbraw/zinc/45/61/62/856456162.db2.gz	VWGIZPYUXXYGPL-MPMPPSQCSA-N	-2	0	393.424	3.927	40	0		GHABRL
Cc1nnc(S/C(=C\c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C(=O)[O-])o1	ZINC000007365702	856392734	/nfs/dbraw/zinc/39/27/34/856392734.db2.gz	YYJWNOUHHZZBPO-SXGWCWSVSA-N	-2	0	399.428	3.702	40	0		GHABRL
Cc1n[nH]c(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])n1	ZINC000006611410	570747690	/nfs/dbraw/zinc/74/76/90/570747690.db2.gz	HISKVVIHIKXEEW-NVNXTCNLSA-N	-2	0	385.401	3.598	40	0		GHABRL
Cc1nnc(S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)[O-])o1	ZINC000007603498	570761410	/nfs/dbraw/zinc/76/14/10/570761410.db2.gz	ZQGQGZHTTQVMQG-OQFOIZHKSA-N	-2	0	391.630	3.717	40	0		GHABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000226353114	231037088	/nfs/dbraw/zinc/03/70/88/231037088.db2.gz	XJQXQDRFCJIFLA-UHFFFAOYSA-N	-2	0	391.376	3.593	40	0		GHABRL
O=C([O-])c1c(-c2nccc3ccccc32)[nH]c(-c2ccccc2)c1S(=O)(=O)[O-]	ZINC000006468739	220935632	/nfs/dbraw/zinc/93/56/32/220935632.db2.gz	OYQDWWBFWUOBQY-UHFFFAOYSA-N	-2	0	394.408	3.842	40	0	in-vitro	GHABRL
CCc1nc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[O-])n[nH]1	ZINC000007342524	856391720	/nfs/dbraw/zinc/39/17/20/856391720.db2.gz	MSTXAPNMUXCEJU-DHDCSXOGSA-N	-2	0	399.428	3.852	40	0		GHABRL
O=c1cc(-c2cccc(-c3cc(=O)n(-c4ccccc4)[n-]3)c2)[n-]n1-c1ccccc1	ZINC000003845435	570351468	/nfs/dbraw/zinc/35/14/68/570351468.db2.gz	URVZVTCNADEHME-UHFFFAOYSA-N	-2	0	394.434	3.969	40	0		GHABRL
CCCc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])n[nH]1	ZINC000213380932	856457706	/nfs/dbraw/zinc/45/77/06/856457706.db2.gz	VCZUIXVUQOYRFT-GDNBJRDFSA-N	-2	0	399.428	3.933	40	0		GHABRL
COc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)sc2CC(=O)[O-])cc1	ZINC000408889017	533194892	/nfs/dbraw/zinc/19/48/92/533194892.db2.gz	AQTKXNLNLGIDJI-UHFFFAOYSA-N	-2	0	384.413	3.888	40	0		GHABRL
Oc1ccc(Nc2nc([N-]c3nccs3)nc([N-]c3nccs3)n2)cc1	ZINC000008857484	221061747	/nfs/dbraw/zinc/06/17/47/221061747.db2.gz	SZSVTFVBNOBNPL-UHFFFAOYSA-N	-2	0	384.450	3.721	40	0		GHABRL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1O	ZINC000148758325	570711589	/nfs/dbraw/zinc/71/15/89/570711589.db2.gz	APVDITMJLXIAKS-UHFFFAOYSA-N	-2	0	396.635	3.851	40	0		GHABRL