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-])Cn1cc(C[N-]S(=O)(=O)c2ccccc2Br)nn1	ZINC000167252974	530578248	/nfs/dbraw/zinc/57/82/48/530578248.db2.gz	OKEZSGAWLJFXDI-UHFFFAOYSA-N	-2	3	375.204	0.604	10	0		GCAEHL
O=C([O-])Cn1cc(C[N-]S(=O)(=O)c2ccc(Br)s2)nn1	ZINC000167257204	530578588	/nfs/dbraw/zinc/57/85/88/530578588.db2.gz	VAWKNRZRBVWOQS-UHFFFAOYSA-N	-2	3	381.233	0.665	10	0		GCAEHL
CO[C@@H]1C[C@@H](CC(=O)[O-])N(C(=O)[C@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263140772	531000693	/nfs/dbraw/zinc/00/06/93/531000693.db2.gz	UDIZHVKSXFXHIE-GARJFASQSA-N	-2	3	376.456	0.506	10	0		GCAEHL
CCOc1ccc(Br)cc1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	ZINC000037405841	531040917	/nfs/dbraw/zinc/04/09/17/531040917.db2.gz	UIEJQWONIVUDIJ-RDDDGLTNSA-N	-2	3	382.232	0.960	10	0		GCAEHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[n-]3)C2)ccc1F	ZINC000773647858	1205767701	/nfs/dbraw/zinc/76/77/01/1205767701.db2.gz	DKTALAHDQGRRAQ-JTQLQIEISA-N	-2	3	383.405	0.577	10	0		GCAEHL
COc1ccc(Br)cc1S(=O)(=O)[N-][C@H](CC(N)=O)C(=O)[O-]	ZINC000036965418	530133787	/nfs/dbraw/zinc/13/37/87/530133787.db2.gz	CQLLJVDFLLWVBW-SSDOTTSWSA-N	-2	3	381.204	0.065	10	0		GCAEHL
CS(=O)(=O)c1nc([N-]C(=O)c2cn(-c3cccc(Cl)c3F)nn2)n[n-]1	ZINC000540690867	531052085	/nfs/dbraw/zinc/05/20/85/531052085.db2.gz	TVBDIWIUCUEZKF-UHFFFAOYSA-N	-2	3	385.768	0.834	10	0		GCAEHL
C[C@@H](CN(C)C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F)C(=O)[O-]	ZINC000263391761	639165839	/nfs/dbraw/zinc/16/58/39/639165839.db2.gz	QPYSOQMNSXFMRX-VIFPVBQESA-N	-2	3	379.385	0.605	10	0		GCAEHL
COC(=O)c1nscc1S(=O)(=O)[N-][C@H](CC1CCOCC1)C(=O)[O-]	ZINC000776600966	641106254	/nfs/dbraw/zinc/10/62/54/641106254.db2.gz	LFNNIMXHNONVOI-SECBINFHSA-N	-2	3	378.428	0.478	10	0		GCAEHL
C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](CCOC(C)(C)C)C(=O)[O-])c(C)o1	ZINC000262936053	677369570	/nfs/dbraw/zinc/36/95/70/677369570.db2.gz	KQQWTRLRJMARNY-LLVKDONJSA-N	-2	3	376.431	0.884	10	0		GCAEHL
COc1cc(OC)cc(S(=O)(=O)[N-]C(=O)Cc2c(C)nc(C)[n-]c2=O)c1	ZINC000774402617	1205871246	/nfs/dbraw/zinc/87/12/46/1205871246.db2.gz	UDAMRCDKERIICZ-UHFFFAOYSA-N	-2	3	381.410	0.864	10	0		GCAEHL
NC(=O)C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-]	ZINC000312550171	530868018	/nfs/dbraw/zinc/86/80/18/530868018.db2.gz	QFNQNVTUMHTNPH-ZETCQYMHSA-N	-2	3	385.623	0.709	10	0		GCAEHL
CO[C@@H]1C[C@H](CC(=O)[O-])N(C(=O)[C@@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263140774	531000563	/nfs/dbraw/zinc/00/05/63/531000563.db2.gz	UDIZHVKSXFXHIE-GMTAPVOTSA-N	-2	3	376.456	0.506	10	0		GCAEHL
CNS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c1	ZINC000518807378	1195333644	/nfs/dbraw/zinc/33/36/44/1195333644.db2.gz	LKLWOBVWTOJJOO-UHFFFAOYSA-N	-2	3	395.418	0.279	10	0		GCAEHL
O=S(=O)([N-]c1ccc(Cc2nnn[n-]2)cc1)c1cnn([C@H]2CCOC2)c1	ZINC000443464594	1196057007	/nfs/dbraw/zinc/05/70/07/1196057007.db2.gz	LBZXAJONPIFRRD-ZDUSSCGKSA-N	-2	3	375.414	0.749	10	0		GCAEHL
O=S(=O)([N-]c1ccc(Cc2nn[n-]n2)cc1)c1cnn([C@H]2CCOC2)c1	ZINC000443464594	1196057010	/nfs/dbraw/zinc/05/70/10/1196057010.db2.gz	LBZXAJONPIFRRD-ZDUSSCGKSA-N	-2	3	375.414	0.749	10	0		GCAEHL
O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Br	ZINC000312544775	530300805	/nfs/dbraw/zinc/30/08/05/530300805.db2.gz	PSPOAGPIRKAMTP-UHFFFAOYSA-N	-2	3	385.623	0.582	10	0		GCAEHL
C[C@H](CN(C)C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F)C(=O)[O-]	ZINC000263391757	639165931	/nfs/dbraw/zinc/16/59/31/639165931.db2.gz	QPYSOQMNSXFMRX-SECBINFHSA-N	-2	3	379.385	0.605	10	0		GCAEHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)[O-]	ZINC000236211610	530151587	/nfs/dbraw/zinc/15/15/87/530151587.db2.gz	MCKVQXISAZBPRN-MRVPVSSYSA-N	-2	3	385.623	0.709	10	0		GCAEHL
CC(=O)N1CCc2sc(S(=O)(=O)[N-]Cc3nocc3C(=O)[O-])cc2C1	ZINC000656516836	530848449	/nfs/dbraw/zinc/84/84/49/530848449.db2.gz	CBOOZWXRCDKMQR-UHFFFAOYSA-N	-2	3	385.423	0.817	10	0		GCAEHL
C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1	ZINC000262336041	530996471	/nfs/dbraw/zinc/99/64/71/530996471.db2.gz	FOVDTYBWGGAJDF-JRPNMDOOSA-N	-2	3	388.467	0.365	10	0		GCAEHL
COC[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263185567	530140296	/nfs/dbraw/zinc/14/02/96/530140296.db2.gz	ZXLRKROKQCFNHV-QMTHXVAHSA-N	-2	3	376.456	0.365	10	0		GCAEHL
COC[C@]1(C(=O)[O-])CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263185568	530140348	/nfs/dbraw/zinc/14/03/48/530140348.db2.gz	ZXLRKROKQCFNHV-YGRLFVJLSA-N	-2	3	376.456	0.365	10	0		GCAEHL
CCN1CC[C@@H]([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)C1=O	ZINC000669983705	530788174	/nfs/dbraw/zinc/78/81/74/530788174.db2.gz	WIKTWSUBSLSKJO-LLVKDONJSA-N	-2	3	379.435	0.096	10	0		GCAEHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1Cl)C(=O)[O-]	ZINC000020301928	530871259	/nfs/dbraw/zinc/87/12/59/530871259.db2.gz	RZXQXGQUZQDENQ-SSDOTTSWSA-N	-2	3	385.623	0.709	10	0		GCAEHL
CO[C@@H]1C[C@H](CC(=O)[O-])N(C(=O)[C@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263140776	531000805	/nfs/dbraw/zinc/00/08/05/531000805.db2.gz	UDIZHVKSXFXHIE-HBNTYKKESA-N	-2	3	376.456	0.506	10	0		GCAEHL
C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](CCOC(C)(C)C)C(=O)[O-])c(C)o1	ZINC000262936055	639143011	/nfs/dbraw/zinc/14/30/11/639143011.db2.gz	KQQWTRLRJMARNY-NSHDSACASA-N	-2	3	376.431	0.884	10	0		GCAEHL
Cn1cc(C[C@H]([N-]S(=O)(=O)c2cccnc2C(F)(F)F)C(=O)[O-])cn1	ZINC000287060940	530406145	/nfs/dbraw/zinc/40/61/45/530406145.db2.gz	ASZKJBQFONXMGP-VIFPVBQESA-N	-2	3	378.332	0.808	10	0		GCAEHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-]	ZINC000312550162	530868341	/nfs/dbraw/zinc/86/83/41/530868341.db2.gz	QFNQNVTUMHTNPH-SSDOTTSWSA-N	-2	3	385.623	0.709	10	0		GCAEHL
O=P([O-])([O-])C(O)(CC[NH+]1CCN(c2ccccc2)CC1)P(=O)([O-])[O-]	ZINC000027207153	207324536	/nfs/dbraw/zinc/32/45/36/207324536.db2.gz	ANHHJPGACGHMSH-UHFFFAOYSA-N	-3	3	380.274	0.200	10	0		GCAEHL
Cn1ccc(C[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-]Cc2ccn(C)n2)n1	ZINC000765913063	1199080745	/nfs/dbraw/zinc/08/07/45/1199080745.db2.gz	QSOSMORHQVVDHV-UHFFFAOYSA-N	-2	3	376.314	0.357	10	0		GCAEHL
COC[C@@]1(C(=O)[O-])CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263185566	530140018	/nfs/dbraw/zinc/14/00/18/530140018.db2.gz	ZXLRKROKQCFNHV-IINYFYTJSA-N	-2	3	376.456	0.365	10	0		GCAEHL
COC[C@]1(C(=O)[O-])CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263185565	530140064	/nfs/dbraw/zinc/14/00/64/530140064.db2.gz	ZXLRKROKQCFNHV-HZMBPMFUSA-N	-2	3	376.456	0.365	10	0		GCAEHL
O=C([O-])Cn1cc(C[N-]S(=O)(=O)c2cccc(Br)c2)nn1	ZINC000167252860	530578124	/nfs/dbraw/zinc/57/81/24/530578124.db2.gz	CEMFSSBOUAKVTG-UHFFFAOYSA-N	-2	3	375.204	0.604	10	0		GCAEHL
CC(C)[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])sc1Br)C(N)=O	ZINC000230952615	530981252	/nfs/dbraw/zinc/98/12/52/530981252.db2.gz	AVWYKIVYRIHDSU-ZETCQYMHSA-N	-2	3	385.261	0.997	10	0		GCAEHL
CO[C@@H]1C[C@@H](CC(=O)[O-])N(C(=O)[C@@H](C)[N-]S(=O)(=O)c2cccs2)C1	ZINC000263140778	531000772	/nfs/dbraw/zinc/00/07/72/531000772.db2.gz	UDIZHVKSXFXHIE-OUAUKWLOSA-N	-2	3	376.456	0.506	10	0		GCAEHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C[C@H](O)C(F)(F)F)c(F)c1	ZINC000443149397	531197736	/nfs/dbraw/zinc/19/77/36/531197736.db2.gz	WRRQNKQPMIGVQP-VIFPVBQESA-N	-2	3	380.341	0.399	10	0		GCAEHL
Cn1cc(C[C@@H]([N-]S(=O)(=O)c2cccnc2C(F)(F)F)C(=O)[O-])cn1	ZINC000287060937	530406040	/nfs/dbraw/zinc/40/60/40/530406040.db2.gz	ASZKJBQFONXMGP-SECBINFHSA-N	-2	3	378.332	0.808	10	0		GCAEHL
Cc1cc(S(=O)(=O)[N-]Cc2cn(CC(=O)[O-])nn2)sc1Br	ZINC000167252410	530578401	/nfs/dbraw/zinc/57/84/01/530578401.db2.gz	LRFRPEMMYLHERB-UHFFFAOYSA-N	-2	3	395.260	0.974	10	0		GCAEHL
CCN1CC[C@H]([N-]S(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2F)C1=O	ZINC000669983706	530787751	/nfs/dbraw/zinc/78/77/51/530787751.db2.gz	WIKTWSUBSLSKJO-NSHDSACASA-N	-2	3	379.435	0.096	10	0		GCAEHL
C[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1	ZINC000262336044	530996578	/nfs/dbraw/zinc/99/65/78/530996578.db2.gz	FOVDTYBWGGAJDF-ZIBATOQPSA-N	-2	3	388.467	0.365	10	0		GCAEHL
C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[n-]3)C2)ccc1F	ZINC000773647862	1205767771	/nfs/dbraw/zinc/76/77/71/1205767771.db2.gz	DKTALAHDQGRRAQ-SNVBAGLBSA-N	-2	3	383.405	0.577	10	0		GCAEHL
CC(=O)Nc1c([O-])nc(SCC(=O)c2ccc(Br)cc2)[n-]c1=O	ZINC000005495494	530120309	/nfs/dbraw/zinc/12/03/09/530120309.db2.gz	STFNAFMVJGYHMU-UHFFFAOYSA-N	-2	3	398.238	0.882	10	0		GCAEHL
CCOC(=O)c1n[nH]nc1[N-]c1cncc([N-]c2n[nH]nc2C(=O)OCC)n1	ZINC000001585671	212145098	/nfs/dbraw/zinc/14/50/98/212145098.db2.gz	HLDAAGCJOVXGNG-UHFFFAOYSA-N	-2	3	388.348	0.553	10	0		GCAEHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C(=O)C2=COCCC2)cc1F	ZINC000784898753	641297883	/nfs/dbraw/zinc/29/78/83/641297883.db2.gz	ODEXYEYJTUPTAU-UHFFFAOYSA-N	-2	3	378.403	0.696	10	0		GCAEHL
O=S(=O)([N-]c1ccc(Cc2nnn[n-]2)cc1)c1cnn([C@@H]2CCOC2)c1	ZINC000443464592	1196056856	/nfs/dbraw/zinc/05/68/56/1196056856.db2.gz	LBZXAJONPIFRRD-CYBMUJFWSA-N	-2	3	375.414	0.749	10	0		GCAEHL
O=S(=O)([N-]c1ccc(Cc2nn[n-]n2)cc1)c1cnn([C@@H]2CCOC2)c1	ZINC000443464592	1196056858	/nfs/dbraw/zinc/05/68/58/1196056858.db2.gz	LBZXAJONPIFRRD-CYBMUJFWSA-N	-2	3	375.414	0.749	10	0		GCAEHL
COC(=O)c1nscc1S(=O)(=O)[N-]c1ccc(Cc2nnn[n-]2)cc1	ZINC000481590750	530779508	/nfs/dbraw/zinc/77/95/08/530779508.db2.gz	GTWJNYMVAYIBDJ-UHFFFAOYSA-N	-2	3	380.411	0.834	10	0		GCAEHL
COC(=O)c1nscc1S(=O)(=O)[N-]c1ccc(Cc2nn[n-]n2)cc1	ZINC000481590750	530779510	/nfs/dbraw/zinc/77/95/10/530779510.db2.gz	GTWJNYMVAYIBDJ-UHFFFAOYSA-N	-2	3	380.411	0.834	10	0		GCAEHL
COC(=O)c1nscc1S(=O)(=O)[N-][C@@H](CC1CCOCC1)C(=O)[O-]	ZINC000776600968	641106150	/nfs/dbraw/zinc/10/61/50/641106150.db2.gz	LFNNIMXHNONVOI-VIFPVBQESA-N	-2	3	378.428	0.478	10	0		GCAEHL