smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1N=Nc1ccccc1	ZINC000100529969	219101562	/nfs/dbraw/zinc/10/15/62/219101562.db2.gz	FHLRJYUFDZOCDL-XKXPVHLMSA-N	-1	0	328.375	4.715	40	10		EJCBRM
CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000033772881	202269231	/nfs/dbraw/zinc/26/92/31/202269231.db2.gz	QSJONXNFEYCFGL-HLIPFELVSA-N	-1	0	335.403	4.610	40	10		EJCBRM
CCOc1cccc2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@@H]21	ZINC000096006167	218508348	/nfs/dbraw/zinc/50/83/48/218508348.db2.gz	QWJMABCFVYELBB-MDZRGWNJSA-N	-1	0	335.403	4.610	40	10		EJCBRM
CCOc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000408736265	563638119	/nfs/dbraw/zinc/63/81/19/563638119.db2.gz	OOXSDTFCMZYCQG-UWVAXJGDSA-N	-1	0	335.403	4.610	40	10		EJCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)ccc1Cl	ZINC000105612280	563983840	/nfs/dbraw/zinc/98/38/40/563983840.db2.gz	SYIDJAUAPDQFRN-CVTQAYBASA-N	-1	0	347.205	4.868	40	10		EJCBRM
CCc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(OC)cc2)cc1	ZINC000408942485	564008216	/nfs/dbraw/zinc/00/82/16/564008216.db2.gz	GARXTRWGFPHQTB-UHFFFAOYSA-N	-1	0	349.430	4.733	40	10		EJCBRM
O=C([O-])c1ccccc1[C@@H]1Nc2c(Cl)cccc2[C@@H]2C=CC[C@H]21	ZINC000409161453	564010637	/nfs/dbraw/zinc/01/06/37/564010637.db2.gz	XKNUUIJJHFODFO-PSTGCABASA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=C([O-])c1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@H]21	ZINC000409170107	564010664	/nfs/dbraw/zinc/01/06/64/564010664.db2.gz	UAVSZHDACVUPQD-SNUQEOBHSA-N	-1	0	325.795	4.865	40	10		EJCBRM
CC(=Nc1ccccc1Cl)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000112113487	564018209	/nfs/dbraw/zinc/01/82/09/564018209.db2.gz	BLGZOZHXNDGQNH-BOPFTXTBSA-N	-1	0	343.789	4.588	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	ZINC000000264150	564125195	/nfs/dbraw/zinc/12/51/95/564125195.db2.gz	BJFQJSHIKCEXET-HDMKZQKVSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1	ZINC000408948522	257885743	/nfs/dbraw/zinc/88/57/43/257885743.db2.gz	PHTDKODTSYGYFW-UHFFFAOYSA-N	-1	0	343.785	4.954	40	10		EJCBRM
COc1ccc([C@@H]2Nc3c(C)c(C(=O)[O-])ccc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000059401507	257850457	/nfs/dbraw/zinc/85/04/57/257850457.db2.gz	NSWLVSFKQHOTIQ-UWVAXJGDSA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])[C@@H]1Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2[C@@H]2C=CC[C@@H]21	ZINC000058850889	257853589	/nfs/dbraw/zinc/85/35/89/257853589.db2.gz	UPUUYDWASYKVBR-ISAJLKESSA-N	-1	0	349.474	4.693	40	10		EJCBRM
O=C(Nc1c2ccccc2nc2ccccc21)c1cc(Cl)ccc1[O-]	ZINC000005336982	563527211	/nfs/dbraw/zinc/52/72/11/563527211.db2.gz	FSZYVGZQXWVCSR-UHFFFAOYSA-N	-1	0	348.789	4.999	40	10		EJCBRM
O=C1c2ccccc2C(=O)c2c([O-])c(Cl)c3oc4ccccc4c3c21	ZINC000015109884	563778356	/nfs/dbraw/zinc/77/83/56/563778356.db2.gz	IJRDIXZGEPNBFK-UHFFFAOYSA-N	-1	0	348.741	4.720	40	10		EJCBRM
O=c1oc2ccccc2c(-c2ccc(O)cc2)c1-c1ccccc1[S-]	ZINC000071405002	563934054	/nfs/dbraw/zinc/93/40/54/563934054.db2.gz	SGNLYUQBOACHEO-UHFFFAOYSA-N	-1	0	346.407	4.879	40	10		EJCBRM
O=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2	ZINC000006344629	564001903	/nfs/dbraw/zinc/00/19/03/564001903.db2.gz	VNUSINHARRHBKC-GDZNZVCISA-N	-1	0	325.795	4.865	40	10		EJCBRM
COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2cc(C)ccc2C)cc1	ZINC000408944675	564008157	/nfs/dbraw/zinc/00/81/57/564008157.db2.gz	JHCMBPWKYXIHSD-UHFFFAOYSA-N	-1	0	349.430	4.787	40	10		EJCBRM
CCOc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1	ZINC000408940390	564008170	/nfs/dbraw/zinc/00/81/70/564008170.db2.gz	CFUHNBGFFTYAGH-UHFFFAOYSA-N	-1	0	335.403	4.560	40	10		EJCBRM
CCOc1cccc2c1N[C@H](c1ccccc1C(=O)[O-])[C@H]1CC=C[C@@H]21	ZINC000409153069	564010580	/nfs/dbraw/zinc/01/05/80/564010580.db2.gz	CMDPIPYTXDWRQR-TYILLQQXSA-N	-1	0	335.403	4.610	40	10		EJCBRM
CCOc1cccc2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21	ZINC000004140530	210131191	/nfs/dbraw/zinc/13/11/91/210131191.db2.gz	QWJMABCFVYELBB-BXWFABGCSA-N	-1	0	335.403	4.610	40	10		EJCBRM
Cc1ccccc1NN=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O	ZINC000104366751	219379755	/nfs/dbraw/zinc/37/97/55/219379755.db2.gz	OWTHHJCLYUKWJR-HNENSFHCSA-N	-1	0	342.376	4.516	40	10		EJCBRM
CCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)[O-])N2	ZINC000409175624	257875921	/nfs/dbraw/zinc/87/59/21/257875921.db2.gz	TWTBOXWJVMSHSK-SXGZJXTBSA-N	-1	0	335.403	4.610	40	10		EJCBRM
Cc1ccccc1NN=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O	ZINC000004804141	563511551	/nfs/dbraw/zinc/51/15/51/563511551.db2.gz	OWTHHJCLYUKWJR-VHEBQXMUSA-N	-1	0	342.376	4.516	40	10		EJCBRM
O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1[S-]	ZINC000071405003	563934060	/nfs/dbraw/zinc/93/40/60/563934060.db2.gz	XOHLSYYXOXCVRB-UHFFFAOYSA-N	-1	0	346.407	4.879	40	10		EJCBRM
CCOC(=O)NC(=S)Nc1ccc(N=Nc2ccccc2)cc1	ZINC000100834541	563982776	/nfs/dbraw/zinc/98/27/76/563982776.db2.gz	LJSDARWRZBIXEY-VXPUYCOJSA-N	-1	0	328.397	4.545	40	10		EJCBRM
CCOc1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(C)cc2)cc1	ZINC000408939451	564008164	/nfs/dbraw/zinc/00/81/64/564008164.db2.gz	AUQNCEXHHXIWQX-UHFFFAOYSA-N	-1	0	349.430	4.869	40	10		EJCBRM
COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2cc(C)cc(C)c2)cc1	ZINC000408941420	564008168	/nfs/dbraw/zinc/00/81/68/564008168.db2.gz	DOTHIPIYDOKGBV-UHFFFAOYSA-N	-1	0	349.430	4.787	40	10		EJCBRM
COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2cccc(C)c2C)cc1	ZINC000408942020	564008213	/nfs/dbraw/zinc/00/82/13/564008213.db2.gz	FDPRUDIPIOSXHL-UHFFFAOYSA-N	-1	0	349.430	4.787	40	10		EJCBRM
COc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)[O-])[C@H]1CC=C[C@H]21	ZINC000409164947	564010696	/nfs/dbraw/zinc/01/06/96/564010696.db2.gz	QAUVFZNXNWQWJO-NJSLBKSFSA-N	-1	0	335.403	4.528	40	10		EJCBRM
Cc1ccc(-c2ccc(CCC(=O)[O-])n2CCOc2ccccc2)cc1	ZINC000409370541	564011888	/nfs/dbraw/zinc/01/18/88/564011888.db2.gz	SREYOJBXULUBRC-UHFFFAOYSA-N	-1	0	349.430	4.560	40	10		EJCBRM
CSc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000058850729	564050336	/nfs/dbraw/zinc/05/03/36/564050336.db2.gz	ODCWAVKDWFEFMU-GJYPPUQNSA-N	-1	0	337.444	4.933	40	10		EJCBRM
CC1=CC(=NNc2ccc(Br)cc2)C=C(C(=O)[O-])C1=O	ZINC000070461942	564063604	/nfs/dbraw/zinc/06/36/04/564063604.db2.gz	MRUUAFBWIABBPL-WUKNDPDISA-N	-1	0	335.157	4.577	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	ZINC000003999521	564125098	/nfs/dbraw/zinc/12/50/98/564125098.db2.gz	BJFQJSHIKCEXET-MPGHIAIKSA-N	-1	0	325.795	4.865	40	10		EJCBRM
COc1ccccc1[C@@H]1Nc2c(C)c(C(=O)[O-])ccc2[C@@H]2C=CC[C@@H]21	ZINC000408838647	564007518	/nfs/dbraw/zinc/00/75/18/564007518.db2.gz	YYPZZUCPEPPKCQ-QEEYODRMSA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccccc1Cl	ZINC000408945908	564008179	/nfs/dbraw/zinc/00/81/79/564008179.db2.gz	LUJHSWPTPMEWCN-UHFFFAOYSA-N	-1	0	325.795	4.815	40	10		EJCBRM
CCOc1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21	ZINC000000094443	209416708	/nfs/dbraw/zinc/41/67/08/209416708.db2.gz	QWJMABCFVYELBB-JTDSTZFVSA-N	-1	0	335.403	4.610	40	10		EJCBRM
CC(C)Oc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000408736161	563637602	/nfs/dbraw/zinc/63/76/02/563637602.db2.gz	IXJGLQUXIOQOLU-LQWHRVPQSA-N	-1	0	349.430	4.999	40	10		EJCBRM
O=S(=O)([O-])c1ccc(/N=N\Sc2ccc3ccccc3c2)cc1	ZINC000017299293	563842215	/nfs/dbraw/zinc/84/22/15/563842215.db2.gz	WNWUGQHPIVNCRT-ZCXUNETKSA-N	-1	0	344.417	4.878	40	10		EJCBRM
COc1ccc(/N=N\c2ccc(S(=O)(=O)[O-])cc2)c2ccccc12	ZINC000039944302	563922758	/nfs/dbraw/zinc/92/27/58/563922758.db2.gz	POEVDVUGSKDMRB-HNENSFHCSA-N	-1	0	342.376	4.511	40	10		EJCBRM
COc1cccc([C@@H]2Nc3c(C)ccc(C(=O)[O-])c3[C@@H]3C=CC[C@H]32)c1	ZINC000409161385	564010656	/nfs/dbraw/zinc/01/06/56/564010656.db2.gz	UKGJJMWANLNQQF-QINHECLXSA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])c1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@@H]21	ZINC000409170105	564010666	/nfs/dbraw/zinc/01/06/66/564010666.db2.gz	UAVSZHDACVUPQD-FHSNZYRGSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=C([O-])c1cc(NN=C2C=CC(=C3C=CC(=O)C=C3)C=C2)ccc1O	ZINC000004683277	210246582	/nfs/dbraw/zinc/24/65/82/210246582.db2.gz	AUJMZPGZDYABQC-QZQOTICOSA-N	-1	0	334.331	4.878	40	10		EJCBRM
COc1cccc([C@H]2Nc3c(C)c(C(=O)[O-])ccc3[C@H]3C=CC[C@H]32)c1	ZINC000004123723	210126607	/nfs/dbraw/zinc/12/66/07/210126607.db2.gz	QQIBRIWAXMDLCH-SQGPQFPESA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2	ZINC000004044850	210107454	/nfs/dbraw/zinc/10/74/54/210107454.db2.gz	HYMCVDDWZHBQOW-VEVIJQCQSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=[N+]([O-])c1c(Cl)cc([O-])c2c1[C@H]1C=CC[C@H]1[C@H]([C@H]1CC=CCC1)N2	ZINC000033744444	202268741	/nfs/dbraw/zinc/26/87/41/202268741.db2.gz	WCMULIPDJGIOHP-OVZMXSCWSA-N	-1	0	346.814	4.764	40	10		EJCBRM
Cc1ccc(-c2cc3c(n2-c2ccc(C(=O)[O-])cc2)CCCC3=O)cc1	ZINC000000038300	563212288	/nfs/dbraw/zinc/21/22/88/563212288.db2.gz	SSGWQAXKKPMMED-UHFFFAOYSA-N	-1	0	345.398	4.670	40	10		EJCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000105456853	563983772	/nfs/dbraw/zinc/98/37/72/563983772.db2.gz	WKEFPCIIHNAXAI-XJUMHSELSA-N	-1	0	328.375	4.715	40	10		EJCBRM
COc1cccc([C@@H]2Nc3c(C)ccc(C(=O)[O-])c3[C@@H]3C=CC[C@@H]32)c1	ZINC000409161384	564010661	/nfs/dbraw/zinc/01/06/61/564010661.db2.gz	UKGJJMWANLNQQF-GUXCAODWSA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	ZINC000003999520	564125081	/nfs/dbraw/zinc/12/50/81/564125081.db2.gz	BJFQJSHIKCEXET-RLFYNMQTSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=C1C(=C(Nc2ccccc2)c2ccccc2)C=NN1c1ccccc1	ZINC000104274878	204102879	/nfs/dbraw/zinc/10/28/79/204102879.db2.gz	DNNQINLTCAWLFZ-QZQOTICOSA-N	-1	0	339.398	4.542	40	10		EJCBRM
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1[O-]	ZINC000059378852	257850477	/nfs/dbraw/zinc/85/04/77/257850477.db2.gz	WHSGQDZCTQYERA-ZSOIEALJSA-N	-1	0	347.201	4.505	40	10		EJCBRM
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1c(O)ccc2ccccc21	ZINC000409052343	564009216	/nfs/dbraw/zinc/00/92/16/564009216.db2.gz	JQCZHNOMHANGEQ-RVDMUPIBSA-N	-1	0	332.330	4.666	40	10		EJCBRM
COc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)[O-])[C@@H]1CC=C[C@@H]21	ZINC000409164946	564010670	/nfs/dbraw/zinc/01/06/70/564010670.db2.gz	QAUVFZNXNWQWJO-LPMFXHHGSA-N	-1	0	335.403	4.528	40	10		EJCBRM
COc1ccccc1[C@@H]1Nc2c(C)ccc(C(=O)[O-])c2[C@@H]2C=CC[C@@H]21	ZINC000409164950	564010690	/nfs/dbraw/zinc/01/06/90/564010690.db2.gz	QBCIAKXOAHUEAB-LAPQFRIASA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2	ZINC000004044853	210107603	/nfs/dbraw/zinc/10/76/03/210107603.db2.gz	HYMCVDDWZHBQOW-ZJNRKIDTSA-N	-1	0	325.795	4.865	40	10		EJCBRM
Cc1cc(C(=O)[O-])c(C)n1-c1ccc(Br)cc1C(C)C	ZINC000223709374	241683421	/nfs/dbraw/zinc/68/34/21/241683421.db2.gz	WAFHENZOPREYMI-UHFFFAOYSA-N	-1	0	336.229	4.678	40	10		EJCBRM
CCOc1ccc([C@@H]2Nc3c(C)c(C(=O)[O-])ccc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000408873989	564007799	/nfs/dbraw/zinc/00/77/99/564007799.db2.gz	YGPUFFHCLOUCNT-LQWHRVPQSA-N	-1	0	349.430	4.918	40	10		EJCBRM
COc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)[O-])[C@@H]1CC=C[C@H]21	ZINC000409164945	564010685	/nfs/dbraw/zinc/01/06/85/564010685.db2.gz	QAUVFZNXNWQWJO-KSMMKXTCSA-N	-1	0	335.403	4.528	40	10		EJCBRM
CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1C(=O)[O-])N2	ZINC000409175623	257875689	/nfs/dbraw/zinc/87/56/89/257875689.db2.gz	TWTBOXWJVMSHSK-SIFCLUCFSA-N	-1	0	335.403	4.610	40	10		EJCBRM
CCOc1cccc2c1N[C@H](c1ccccc1C(=O)[O-])[C@@H]1CC=C[C@@H]21	ZINC000409153063	564010591	/nfs/dbraw/zinc/01/05/91/564010591.db2.gz	CMDPIPYTXDWRQR-LPMFXHHGSA-N	-1	0	335.403	4.610	40	10		EJCBRM
COc1ccccc1[C@@H]1Nc2c(C)ccc(C(=O)[O-])c2[C@@H]2C=CC[C@H]21	ZINC000409164949	564010682	/nfs/dbraw/zinc/01/06/82/564010682.db2.gz	QBCIAKXOAHUEAB-ARGWCVDVSA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])c1ccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000247384128	564124472	/nfs/dbraw/zinc/12/44/72/564124472.db2.gz	JWDYYDCNJVGOSH-KEYYUXOJSA-N	-1	0	325.795	4.865	40	10		EJCBRM
[O-]c1c(Cl)cc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1	ZINC000096100807	564066491	/nfs/dbraw/zinc/06/64/91/564066491.db2.gz	PARZCLXSQFOXJV-AWEZNQCLSA-N	-1	0	341.625	4.791	40	10		EJCBRM
[O-]c1c(Cl)cc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=NN1	ZINC000096100808	564066526	/nfs/dbraw/zinc/06/65/26/564066526.db2.gz	PARZCLXSQFOXJV-CQSZACIVSA-N	-1	0	341.625	4.791	40	10		EJCBRM
Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1N=Nc1ccccc1	ZINC000100529970	219101537	/nfs/dbraw/zinc/10/15/37/219101537.db2.gz	FHLRJYUFDZOCDL-XJUMHSELSA-N	-1	0	328.375	4.715	40	10		EJCBRM
CCOc1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21	ZINC000004140529	210130241	/nfs/dbraw/zinc/13/02/41/210130241.db2.gz	QWJMABCFVYELBB-TXPKVOOTSA-N	-1	0	335.403	4.610	40	10		EJCBRM
Cc1ccc(NN=C2C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	ZINC000003953829	210095230	/nfs/dbraw/zinc/09/52/30/210095230.db2.gz	SMQYMAVYZRHNIE-VHEBQXMUSA-N	-1	0	342.376	4.516	40	10	in-vitro	EJCBRM
CC1=CC(=NNc2ccc(S(=O)(=O)[O-])c3ccccc23)C=CC1=O	ZINC000104366745	219380109	/nfs/dbraw/zinc/38/01/09/219380109.db2.gz	YQPOGCIJDWNLDG-HNENSFHCSA-N	-1	0	342.376	4.516	40	10		EJCBRM
O=C([O-])c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2	ZINC000032121163	202221798	/nfs/dbraw/zinc/22/17/98/202221798.db2.gz	QANXFPQTUXYGOT-VBQJREDUSA-N	-1	0	325.795	4.865	40	10		EJCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000105456848	204147573	/nfs/dbraw/zinc/14/75/73/204147573.db2.gz	WKEFPCIIHNAXAI-XKXPVHLMSA-N	-1	0	328.375	4.715	40	10		EJCBRM
O=S(=O)([O-])c1ccc(/N=N/Sc2ccc3ccccc3c2)cc1	ZINC000001668267	563401348	/nfs/dbraw/zinc/40/13/48/563401348.db2.gz	WNWUGQHPIVNCRT-ISLYRVAYSA-N	-1	0	344.417	4.878	40	10		EJCBRM
Cc1cc(S(=O)(=O)[O-])ccc1NN=C1C(=O)C=Cc2ccccc21	ZINC000100586305	219102121	/nfs/dbraw/zinc/10/21/21/219102121.db2.gz	FEACTMUAXQJDBH-HNENSFHCSA-N	-1	0	342.376	4.516	40	10		EJCBRM
COc1cccc([C@H]2Nc3c(C)c(C(=O)[O-])ccc3[C@H]3C=CC[C@@H]32)c1	ZINC000004123721	210125988	/nfs/dbraw/zinc/12/59/88/210125988.db2.gz	QQIBRIWAXMDLCH-ABSDTBQOSA-N	-1	0	335.403	4.528	40	10		EJCBRM
COc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c2ccccc12	ZINC000005210566	201642156	/nfs/dbraw/zinc/64/21/56/201642156.db2.gz	POEVDVUGSKDMRB-VHEBQXMUSA-N	-1	0	342.376	4.511	40	10		EJCBRM
COc1ccc(C)c2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@H]21	ZINC000004140540	206483251	/nfs/dbraw/zinc/48/32/51/206483251.db2.gz	RIIOHIUWEGYOJT-FCEWJHQRSA-N	-1	0	335.403	4.528	40	10		EJCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)ccc1Cl	ZINC000105612278	563983841	/nfs/dbraw/zinc/98/38/41/563983841.db2.gz	SYIDJAUAPDQFRN-FZFLATATSA-N	-1	0	347.205	4.868	40	10		EJCBRM
O=C([O-])c1ccccc1[C@@H]1Nc2c(Cl)cccc2[C@H]2C=CC[C@@H]21	ZINC000409161452	564010655	/nfs/dbraw/zinc/01/06/55/564010655.db2.gz	XKNUUIJJHFODFO-NVGCLXPQSA-N	-1	0	325.795	4.865	40	10		EJCBRM
COc1ccc(C)c2c1N[C@H](c1ccccc1C(=O)[O-])[C@H]1CC=C[C@@H]21	ZINC000409164948	564010679	/nfs/dbraw/zinc/01/06/79/564010679.db2.gz	QAUVFZNXNWQWJO-TYILLQQXSA-N	-1	0	335.403	4.528	40	10		EJCBRM
CC1=CC(=NNc2ccccc2Br)C=C(C(=O)[O-])C1=O	ZINC000070461936	215698160	/nfs/dbraw/zinc/69/81/60/215698160.db2.gz	OGZVGDMBQGKOCB-WUKNDPDISA-N	-1	0	335.157	4.577	40	10		EJCBRM
CCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000006242761	257866824	/nfs/dbraw/zinc/86/68/24/257866824.db2.gz	QSJONXNFEYCFGL-UWVAXJGDSA-N	-1	0	335.403	4.610	40	10		EJCBRM
CCOc1cccc2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@H]21	ZINC000004140532	210130824	/nfs/dbraw/zinc/13/08/24/210130824.db2.gz	QWJMABCFVYELBB-FCEWJHQRSA-N	-1	0	335.403	4.610	40	10		EJCBRM
O=C([O-])c1cc(NN=C2C=CC(=C3C=CC(=O)C=C3)C=C2)ccc1O	ZINC000104221636	219361795	/nfs/dbraw/zinc/36/17/95/219361795.db2.gz	AUJMZPGZDYABQC-MRCUWXFGSA-N	-1	0	334.331	4.878	40	10		EJCBRM
CC1=CC(=NNc2ccc(S(=O)(=O)[O-])c3ccccc23)C=CC1=O	ZINC000004804139	210279969	/nfs/dbraw/zinc/27/99/69/210279969.db2.gz	YQPOGCIJDWNLDG-VHEBQXMUSA-N	-1	0	342.376	4.516	40	10		EJCBRM
O=C([O-])c1ccccc1[C@@H]1Nc2c(Cl)cccc2[C@@H]2C=CC[C@@H]21	ZINC000409161451	257876844	/nfs/dbraw/zinc/87/68/44/257876844.db2.gz	XKNUUIJJHFODFO-BWACUDIHSA-N	-1	0	325.795	4.865	40	10		EJCBRM
COc1ccc(C)c2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@H]21	ZINC000004140538	564013790	/nfs/dbraw/zinc/01/37/90/564013790.db2.gz	RIIOHIUWEGYOJT-BXWFABGCSA-N	-1	0	335.403	4.528	40	10		EJCBRM
COc1ccc(C)c2c1N[C@@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@@H]21	ZINC000004140539	564013792	/nfs/dbraw/zinc/01/37/92/564013792.db2.gz	RIIOHIUWEGYOJT-MDZRGWNJSA-N	-1	0	335.403	4.528	40	10		EJCBRM
O=C([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2	ZINC000004363095	564013809	/nfs/dbraw/zinc/01/38/09/564013809.db2.gz	QANXFPQTUXYGOT-KEYYUXOJSA-N	-1	0	325.795	4.865	40	10		EJCBRM
CCOc1cccc2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@@H]1CC=C[C@@H]21	ZINC000013389525	564111696	/nfs/dbraw/zinc/11/16/96/564111696.db2.gz	QWJMABCFVYELBB-GPMSIDNRSA-N	-1	0	335.403	4.610	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2	ZINC000004044847	210107729	/nfs/dbraw/zinc/10/77/29/210107729.db2.gz	HYMCVDDWZHBQOW-JCGVRSQUSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2	ZINC000004044851	210107768	/nfs/dbraw/zinc/10/77/68/210107768.db2.gz	HYMCVDDWZHBQOW-LXIYXOSZSA-N	-1	0	325.795	4.865	40	10		EJCBRM
C/C(=C/C(=O)[O-])C(=O)Nc1ccc(/N=N/c2ccccc2C)c(C)c1	ZINC000027529370	212562144	/nfs/dbraw/zinc/56/21/44/212562144.db2.gz	VLLDRGQVZDHJOA-IASGWMFZSA-N	-1	0	337.379	4.688	40	10		EJCBRM
O=C([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2	ZINC000096006217	563977909	/nfs/dbraw/zinc/97/79/09/563977909.db2.gz	QANXFPQTUXYGOT-CPUCHLNUSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=C([O-])c1ccccc1[C@@H]1Nc2c(Cl)cccc2[C@H]2C=CC[C@H]21	ZINC000409161454	564010640	/nfs/dbraw/zinc/01/06/40/564010640.db2.gz	XKNUUIJJHFODFO-XWCIJXRUSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=[N+]([O-])c1c(Cl)cc([O-])c2c1[C@@H]1C=CC[C@H]1[C@H]([C@H]1CC=CCC1)N2	ZINC000033744442	564037101	/nfs/dbraw/zinc/03/71/01/564037101.db2.gz	WCMULIPDJGIOHP-LGSVPQMISA-N	-1	0	346.814	4.764	40	10		EJCBRM
O=C([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	ZINC000003999519	210097003	/nfs/dbraw/zinc/09/70/03/210097003.db2.gz	BJFQJSHIKCEXET-DAYGRLMNSA-N	-1	0	325.795	4.865	40	10		EJCBRM
O=[N+]([O-])c1c(Cl)cc([O-])c2c1[C@H]1C=CC[C@@H]1[C@H]([C@H]1CC=CCC1)N2	ZINC000033744440	202268860	/nfs/dbraw/zinc/26/88/60/202268860.db2.gz	WCMULIPDJGIOHP-YWDSYVAPSA-N	-1	0	346.814	4.764	40	10		EJCBRM
Cc1ccc(NN=C2C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	ZINC000012671029	563667462	/nfs/dbraw/zinc/66/74/62/563667462.db2.gz	SMQYMAVYZRHNIE-HNENSFHCSA-N	-1	0	342.376	4.516	40	10	in-vitro	EJCBRM
O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1	ZINC000408948918	564008250	/nfs/dbraw/zinc/00/82/50/564008250.db2.gz	QAHIJBUJJCQAAS-UHFFFAOYSA-N	-1	0	343.785	4.954	40	10		EJCBRM