smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000408692088	557707945	/nfs/dbraw/zinc/70/79/45/557707945.db2.gz	DCRUEBZMJNGNJU-GIJQJNRQSA-N	-1	1	404.224	3.879	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)C(=O)[N-]C1=S	ZINC000223492055	559124245	/nfs/dbraw/zinc/12/42/45/559124245.db2.gz	VEFFBQQJNGGZBV-PDGQHHTCSA-N	-1	1	409.555	3.910	40	30		HHEBMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(=O)[C@@H](C#N)[C@@H](c2ccc(Cl)cc2)N3)cc1	ZINC000102330952	559149920	/nfs/dbraw/zinc/14/99/20/559149920.db2.gz	FSKXIBGIJJMARP-DOTOQJQBSA-N	-1	1	421.844	3.665	40	30		HHEBMM
COc1cc(Br)c(Br)c(/C=N/c2ncccc2[O-])c1O	ZINC000005335018	557645372	/nfs/dbraw/zinc/64/53/72/557645372.db2.gz	FBJKTVLTPMWMCQ-UBKPWBPPSA-N	-1	1	402.042	3.777	40	30		HHEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000085409782	559056883	/nfs/dbraw/zinc/05/68/83/559056883.db2.gz	SZYYOYDIJCQPNT-CQSZACIVSA-N	-1	1	413.436	3.896	40	30		HHEBMM
C=CCOc1c(Cl)cc(CNn2c(=S)[n-]nc2-c2ccncc2)cc1OC	ZINC000008470169	568978893	/nfs/dbraw/zinc/97/88/93/568978893.db2.gz	BVRKCTUQTUWZQC-UHFFFAOYSA-N	-1	1	403.895	3.973	40	30		HHEBMM
CCOc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673923	521275353	/nfs/dbraw/zinc/27/53/53/521275353.db2.gz	VHXNQNQMKDGTLM-LJQANCHMSA-N	-1	1	420.513	3.723	40	30		HHEBMM
CCc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673920	524040480	/nfs/dbraw/zinc/04/04/80/524040480.db2.gz	QNEPWXZNWYAERH-IBGZPJMESA-N	-1	1	404.514	3.887	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)[N-]C1=S	ZINC000408903126	560652364	/nfs/dbraw/zinc/65/23/64/560652364.db2.gz	PPNSCJZVXGVZRW-DEDYPNTBSA-N	-1	1	415.518	3.811	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cc(C)cc3C)c2C)C(=O)[N-]C1=S	ZINC000408961113	560658050	/nfs/dbraw/zinc/65/80/50/560658050.db2.gz	AEEFBJFRAVJAGS-XDHOZWIPSA-N	-1	1	407.539	3.832	40	30		HHEBMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1NC(=O)C(C)C	ZINC000223217463	568541284	/nfs/dbraw/zinc/54/12/84/568541284.db2.gz	OXVDONSULRIYPH-UHFFFAOYSA-N	-1	1	403.529	3.870	40	30		HHEBMM
CC(C)=CCC/C(C)=C/COc1ccc(/C=C2/C(=O)N(O)[C@H](C)C(=O)N2[O-])cc1	ZINC000014611595	568863332	/nfs/dbraw/zinc/86/33/32/568863332.db2.gz	JIGPABZIAJWQNM-IQGUTPKSSA-N	-1	1	400.475	3.937	40	30		HHEBMM
CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000108191532	569362931	/nfs/dbraw/zinc/36/29/31/569362931.db2.gz	BPYQSHQEOPZLKD-UHFFFAOYSA-N	-1	1	408.882	3.837	40	30		HHEBMM
CCCCCCCCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000108191532	569362932	/nfs/dbraw/zinc/36/29/32/569362932.db2.gz	BPYQSHQEOPZLKD-UHFFFAOYSA-N	-1	1	408.882	3.837	40	30		HHEBMM
CCOc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673925	521247584	/nfs/dbraw/zinc/24/75/84/521247584.db2.gz	VHXNQNQMKDGTLM-IBGZPJMESA-N	-1	1	420.513	3.723	40	30		HHEBMM
O=C(CSc1nc(N=NCc2ccco2)n[n-]1)c1ccc(Br)cc1	ZINC000006334044	557699563	/nfs/dbraw/zinc/69/95/63/557699563.db2.gz	TUZWPAFTTNOSTD-CAOOACKPSA-N	-1	1	406.265	3.581	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)C(=O)[N-]C1=S	ZINC000208519829	569027068	/nfs/dbraw/zinc/02/70/68/569027068.db2.gz	YSOMZPUIJWBVHO-PDGQHHTCSA-N	-1	1	409.555	3.830	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000408901331	560651321	/nfs/dbraw/zinc/65/13/21/560651321.db2.gz	DGSMKJJIHMEKNG-DEDYPNTBSA-N	-1	1	415.518	3.811	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)[N-]C1=S	ZINC000224377218	569363376	/nfs/dbraw/zinc/36/33/76/569363376.db2.gz	YECRHBRVXVVPIG-FOWTUZBSSA-N	-1	1	412.898	3.732	40	30		HHEBMM
CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nccc(=O)[n-]3)sc2C1	ZINC000408544979	569385809	/nfs/dbraw/zinc/38/58/09/569385809.db2.gz	KSTPBSKEKVAAQA-LLVKDONJSA-N	-1	1	402.545	3.997	40	30		HHEBMM
CCn1c2ccccc2nc1NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000408692164	557708149	/nfs/dbraw/zinc/70/81/49/557708149.db2.gz	FZKPXYJMODDSJX-GIJQJNRQSA-N	-1	1	404.224	3.879	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)[N-]C1=S	ZINC000408903803	560652534	/nfs/dbraw/zinc/65/25/34/560652534.db2.gz	ZMBQUONGGGULOA-LDADJPATSA-N	-1	1	419.481	3.641	40	30		HHEBMM
CCCCCCCCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000109355405	569362950	/nfs/dbraw/zinc/36/29/50/569362950.db2.gz	AKOAQXMGTXHDFW-UHFFFAOYSA-N	-1	1	423.307	3.938	40	30		HHEBMM
CCCCCCCCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000109355405	569362949	/nfs/dbraw/zinc/36/29/49/569362949.db2.gz	AKOAQXMGTXHDFW-UHFFFAOYSA-N	-1	1	423.307	3.938	40	30		HHEBMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(=O)[C@@H](C#N)[C@H](c2ccc(Cl)cc2)N3)cc1	ZINC000102330958	559149880	/nfs/dbraw/zinc/14/98/80/559149880.db2.gz	FSKXIBGIJJMARP-RDJZCZTQSA-N	-1	1	421.844	3.665	40	30		HHEBMM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1	ZINC000005448622	560626588	/nfs/dbraw/zinc/62/65/88/560626588.db2.gz	VIJQMEMZPBEDNI-FQEVSTJZSA-N	-1	1	400.390	3.593	40	30		HHEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)cc1	ZINC000005920715	560628531	/nfs/dbraw/zinc/62/85/31/560628531.db2.gz	YWNLFLYTAXWHIB-IBGZPJMESA-N	-1	1	418.405	3.634	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000408901719	560651442	/nfs/dbraw/zinc/65/14/42/560651442.db2.gz	AWTGEJQQDGHJQQ-XSFVSMFZSA-N	-1	1	415.518	3.811	40	30		HHEBMM
CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Cl)c1[O-]	ZINC000408909352	560652943	/nfs/dbraw/zinc/65/29/43/560652943.db2.gz	GOWCCKGVPRRWHJ-FXBPXSCXSA-N	-1	1	415.631	3.956	40	30		HHEBMM
CCOc1cccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1	ZINC000020673945	521419165	/nfs/dbraw/zinc/41/91/65/521419165.db2.gz	ONJVAZQMPBJAGK-IBGZPJMESA-N	-1	1	420.513	3.723	40	30		HHEBMM
O=[N+]([O-])c1ccc([O-])c(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	ZINC000001657198	557279186	/nfs/dbraw/zinc/27/91/86/557279186.db2.gz	JCZRVLWDCPUWKW-UBKPWBPPSA-N	-1	1	424.649	3.573	40	30		HHEBMM
CC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N(O)[C@H](C)C(=O)N2[O-])cc1	ZINC000001558347	558945523	/nfs/dbraw/zinc/94/55/23/558945523.db2.gz	JIGPABZIAJWQNM-AKNKOBBUSA-N	-1	1	400.475	3.937	40	30		HHEBMM
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)[n-]2)o1	ZINC000020407291	558360535	/nfs/dbraw/zinc/36/05/35/558360535.db2.gz	AEUKXQUFLBFWSR-ODCIPOBUSA-N	-1	1	424.408	3.902	40	30		HHEBMM
O=C([O-])c1cccc(NN=Cc2cc(Cl)cc(I)c2O)c1	ZINC000013914735	558832741	/nfs/dbraw/zinc/83/27/41/558832741.db2.gz	SATGYALKYSGIPG-REZTVBANSA-N	-1	1	416.602	3.794	40	30		HHEBMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(=O)[C@H](C#N)[C@H](c2ccc(Cl)cc2)N3)cc1	ZINC000102330966	559149894	/nfs/dbraw/zinc/14/98/94/559149894.db2.gz	FSKXIBGIJJMARP-WBVHZDCISA-N	-1	1	421.844	3.665	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)[N-]C1=S	ZINC000408901894	560651480	/nfs/dbraw/zinc/65/14/80/560651480.db2.gz	IMZXZAUXNHKVGR-SFQUDFHCSA-N	-1	1	412.898	3.732	40	30		HHEBMM
O=C([O-])COc1ccc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1	ZINC000409095660	560675733	/nfs/dbraw/zinc/67/57/33/560675733.db2.gz	IAUZWYNQCXXWRK-AERZKKPOSA-N	-1	1	418.169	3.772	40	30		HHEBMM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409292691	560706899	/nfs/dbraw/zinc/70/68/99/560706899.db2.gz	FPPPRFIPTCEPMA-UHFFFAOYSA-N	-1	1	406.667	3.963	40	30		HHEBMM
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1[O-]	ZINC000005517601	568935698	/nfs/dbraw/zinc/93/56/98/568935698.db2.gz	CEAIBUHGRHYYBL-UHFFFAOYSA-N	-1	1	415.449	3.813	40	30		HHEBMM
C=CCN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O	ZINC000033773738	518840325	/nfs/dbraw/zinc/84/03/25/518840325.db2.gz	PAKXJSMBGMBEAD-BJMVGYQFSA-N	-1	1	421.643	3.873	40	30		HHEBMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)C(=O)[C@H](C#N)[C@@H](c2ccc(Cl)cc2)N3)cc1	ZINC000102330961	559149855	/nfs/dbraw/zinc/14/98/55/559149855.db2.gz	FSKXIBGIJJMARP-NVXWUHKLSA-N	-1	1	421.844	3.665	40	30		HHEBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1	ZINC000223982832	568565280	/nfs/dbraw/zinc/56/52/80/568565280.db2.gz	DTZBMDXLCSHALT-UHFFFAOYSA-N	-1	1	421.478	3.814	40	30		HHEBMM
CC(C)=CCC/C(C)=C\COc1ccc(/C=C2/C(=O)N(O)[C@H](C)C(=O)N2[O-])cc1	ZINC000104189840	571314317	/nfs/dbraw/zinc/31/43/17/571314317.db2.gz	JIGPABZIAJWQNM-JQUKIHPXSA-N	-1	1	400.475	3.937	40	30		HHEBMM
C=CCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)[N-]c1ccc(OC)cc1	ZINC000223426408	559120924	/nfs/dbraw/zinc/12/09/24/559120924.db2.gz	MQHCSTIWJUISPC-UHFFFAOYSA-N	-1	1	404.488	3.659	40	30		HHEBMM
O=[N+]([O-])c1ccc(NN=Cc2cc(Br)cc(Br)c2[O-])nc1	ZINC000408750829	557812355	/nfs/dbraw/zinc/81/23/55/557812355.db2.gz	SFRWMZCKTZPYIJ-BNCCVWRVSA-N	-1	1	416.029	3.666	40	30		HHEBMM
O=C(CSc1nnc(NN=Cc2ccc(F)cc2)[n-]1)Nc1ccc(Cl)cc1F	ZINC000020457364	558370458	/nfs/dbraw/zinc/37/04/58/558370458.db2.gz	IVEYSPZUMGKICQ-ODCIPOBUSA-N	-1	1	422.848	3.913	40	30		HHEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccnc2)cc1	ZINC000005920300	560628498	/nfs/dbraw/zinc/62/84/98/560628498.db2.gz	YWNLFLYTAXWHIB-LJQANCHMSA-N	-1	1	418.405	3.634	40	30		HHEBMM
CCOc1cc(/C=N/[O-])cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000408940019	560656217	/nfs/dbraw/zinc/65/62/17/560656217.db2.gz	NKCVMDNKTDBKJF-VCHYOVAHSA-N	-1	1	414.277	3.732	40	30		HHEBMM
CC(C)=CCC/C(C)=C\COc1ccc(/C=C2\C(=O)N(O)[C@H](C)C(=O)N2[O-])cc1	ZINC000005985542	569027089	/nfs/dbraw/zinc/02/70/89/569027089.db2.gz	JIGPABZIAJWQNM-MHBOYNLKSA-N	-1	1	400.475	3.937	40	30		HHEBMM
O=[N+]([O-])c1ccc([O-])c(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	ZINC000017379847	558827289	/nfs/dbraw/zinc/82/72/89/558827289.db2.gz	JCZRVLWDCPUWKW-FMQZQXMHSA-N	-1	1	424.649	3.573	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)C(=O)[N-]C1=S	ZINC000223563688	559155369	/nfs/dbraw/zinc/15/53/69/559155369.db2.gz	SWTMQJDGJGIIPI-BRYHAGSVSA-N	-1	1	411.571	4.000	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000408903755	560652561	/nfs/dbraw/zinc/65/25/61/560652561.db2.gz	YKYIOXQTKBXCJZ-XDHOZWIPSA-N	-1	1	419.481	3.641	40	30		HHEBMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NCc1ccccc1O	ZINC000004865467	568421323	/nfs/dbraw/zinc/42/13/23/568421323.db2.gz	NSTYASZSPWAFFK-DEDYPNTBSA-N	-1	1	412.427	3.547	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C(=O)[N-]C1=S	ZINC000208470502	569026690	/nfs/dbraw/zinc/02/66/90/569026690.db2.gz	RBBJQUQDBDBHPE-DHDCSXOGSA-N	-1	1	415.946	3.784	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)[N-]C1=S	ZINC000408902895	560652310	/nfs/dbraw/zinc/65/23/10/560652310.db2.gz	NEENNANCWGVBPK-SFQUDFHCSA-N	-1	1	412.898	3.732	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000017093364	569016997	/nfs/dbraw/zinc/01/69/97/569016997.db2.gz	PDMDDYALFKXIAW-ZMTLZGASSA-N	-1	1	422.934	3.729	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000017093363	518824640	/nfs/dbraw/zinc/82/46/40/518824640.db2.gz	PDMDDYALFKXIAW-IGVUGNCQSA-N	-1	1	422.934	3.729	40	30		HHEBMM
CCc1n[nH]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1	ZINC000006605184	557710086	/nfs/dbraw/zinc/71/00/86/557710086.db2.gz	BHDKYFGPFMJLLT-LHHJGKSTSA-N	-1	1	406.103	3.616	40	30		HHEBMM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Cl)c1[O-]	ZINC000408909346	560652926	/nfs/dbraw/zinc/65/29/26/560652926.db2.gz	GNAGQNWGHZDIKQ-ZWSORDCHSA-N	-1	1	401.604	3.566	40	30		HHEBMM
COc1cc(/C=N/[O-])cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409080867	560673794	/nfs/dbraw/zinc/67/37/94/560673794.db2.gz	NXVLBXKVSBCGJN-FRKPEAEDSA-N	-1	1	412.152	3.875	40	30		HHEBMM
CCOc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCC(=O)Nc1ccccc1	ZINC000045926731	569352177	/nfs/dbraw/zinc/35/21/77/569352177.db2.gz	JTVPZEFIKRSASP-CIAFOILYSA-N	-1	1	411.487	3.548	40	30		HHEBMM
CCc1n[nH]c(=S)n1N=Cc1cc(Br)cc(Br)c1[O-]	ZINC000005410306	560737690	/nfs/dbraw/zinc/73/76/90/560737690.db2.gz	IUCJHFHWQCXAHG-LHHJGKSTSA-N	-1	1	406.103	3.616	40	30		HHEBMM
CCOc1ccccc1[C@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000022607021	521591689	/nfs/dbraw/zinc/59/16/89/521591689.db2.gz	BBIKJLSCSXIKGG-LJQANCHMSA-N	-1	1	420.513	3.723	40	30		HHEBMM
COCc1nnc([N-]C(=O)c2cc(Br)c(Br)s2)s1	ZINC000027912509	523250937	/nfs/dbraw/zinc/25/09/37/523250937.db2.gz	GPAYZFDQGHZTBA-UHFFFAOYSA-N	-1	1	413.116	3.907	40	30		HHEBMM
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1	ZINC000015029068	558703750	/nfs/dbraw/zinc/70/37/50/558703750.db2.gz	KMKCSAOJWIAVJE-UHFFFAOYSA-N	-1	1	409.442	3.945	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C[C@@H]3C)C(=O)[N-]C1=S	ZINC000223584087	559157244	/nfs/dbraw/zinc/15/72/44/559157244.db2.gz	RBDHANDAHYLPQO-BRYHAGSVSA-N	-1	1	411.571	3.920	40	30		HHEBMM
[O-]c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	ZINC000408905084	560651775	/nfs/dbraw/zinc/65/17/75/560651775.db2.gz	SUZKCQAJPUUBMN-XDHOZWIPSA-N	-1	1	408.239	3.584	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)[N-]C1=S	ZINC000409234949	560701026	/nfs/dbraw/zinc/70/10/26/560701026.db2.gz	BFQIXPBUVJNXRW-CPNJWEJPSA-N	-1	1	419.481	3.641	40	30		HHEBMM
CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nccc(=O)[n-]3)sc2C1	ZINC000408544982	569385805	/nfs/dbraw/zinc/38/58/05/569385805.db2.gz	KSTPBSKEKVAAQA-NSHDSACASA-N	-1	1	402.545	3.997	40	30		HHEBMM
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)[N-]C2=O)cc1Br	ZINC000001652384	557278794	/nfs/dbraw/zinc/27/87/94/557278794.db2.gz	HTMBEOWUVUPUSS-UVTDQMKNSA-N	-1	1	421.345	3.572	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)[N-]C1=S	ZINC000408903781	560652532	/nfs/dbraw/zinc/65/25/32/560652532.db2.gz	YZDPXMWMDPOSHB-GXDHUFHOSA-N	-1	1	417.284	3.522	40	30		HHEBMM
COc1ccc(CN=Nc2ccccc2C(=O)[O-])cc1Cn1nnc2ccccc21	ZINC000036184061	523457584	/nfs/dbraw/zinc/45/75/84/523457584.db2.gz	NMDGOHQJDPSSEX-QRVIBDJDSA-N	-1	1	401.426	3.632	40	30		HHEBMM
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)c(OC)c1	ZINC000005445647	560626308	/nfs/dbraw/zinc/62/63/08/560626308.db2.gz	RRRNQZZIVPWYJI-NRFANRHFSA-N	-1	1	416.433	3.882	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C(=O)[N-]C1=S	ZINC000408902875	560652317	/nfs/dbraw/zinc/65/23/17/560652317.db2.gz	MTNYRJWGXYUMNZ-LFIBNONCSA-N	-1	1	413.930	3.869	40	30		HHEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)[N-]C(=O)NNc1ccc(F)cc1	ZINC000001857849	557292395	/nfs/dbraw/zinc/29/23/95/557292395.db2.gz	YVVCBZAPCGJEAE-UHFFFAOYSA-N	-1	1	403.888	3.729	40	30		HHEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C([O-])NNc1ccc(F)cc1	ZINC000001857849	557292398	/nfs/dbraw/zinc/29/23/98/557292398.db2.gz	YVVCBZAPCGJEAE-UHFFFAOYSA-N	-1	1	403.888	3.729	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)[N-]C1=S	ZINC000408903191	560652406	/nfs/dbraw/zinc/65/24/06/560652406.db2.gz	VKXWKDUNUUUYAU-GXDHUFHOSA-N	-1	1	404.900	3.897	40	30		HHEBMM
C=CCOc1c(Br)cc(CNn2c(CCC)n[n-]c2=S)cc1OC	ZINC000007602241	560751825	/nfs/dbraw/zinc/75/18/25/560751825.db2.gz	LNAFGJBYYUJNAZ-UHFFFAOYSA-N	-1	1	413.341	3.973	40	30		HHEBMM
COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1	ZINC000224040109	568567340	/nfs/dbraw/zinc/56/73/40/568567340.db2.gz	MQGLJTHYSXDNPN-UHFFFAOYSA-N	-1	1	421.478	3.814	40	30		HHEBMM
CCOc1cc(/C=C2/C(=O)N(CCC#N)N=C2C)c(Cl)c(Br)c1[O-]	ZINC000006464377	568936793	/nfs/dbraw/zinc/93/67/93/568936793.db2.gz	FIHJOWQYVINGSL-YRNVUSSQSA-N	-1	1	412.671	3.722	40	30		HHEBMM
CCc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673918	524056883	/nfs/dbraw/zinc/05/68/83/524056883.db2.gz	QNEPWXZNWYAERH-LJQANCHMSA-N	-1	1	404.514	3.887	40	30		HHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC)c1	ZINC000225730224	559272275	/nfs/dbraw/zinc/27/22/75/559272275.db2.gz	WUZUMIJUEMVQIB-UHFFFAOYSA-N	-1	1	404.513	3.839	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)C(=O)[N-]C1=S	ZINC000208261076	569026524	/nfs/dbraw/zinc/02/65/24/569026524.db2.gz	HZZBBNPXEILBPL-ZENNRRHLSA-N	-1	1	417.962	3.875	40	30		HHEBMM
CCOc1cccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1	ZINC000020673943	521427452	/nfs/dbraw/zinc/42/74/52/521427452.db2.gz	ONJVAZQMPBJAGK-LJQANCHMSA-N	-1	1	420.513	3.723	40	30		HHEBMM
COc1ccc2nc3ccccc3nc2c1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000081217754	559032084	/nfs/dbraw/zinc/03/20/84/559032084.db2.gz	WLZJIAJDQDZCAD-UHFFFAOYSA-N	-1	1	422.466	3.815	40	30		HHEBMM
COc1ccc2nc3ccccc3nc2c1NC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000081217754	559032086	/nfs/dbraw/zinc/03/20/86/559032086.db2.gz	WLZJIAJDQDZCAD-UHFFFAOYSA-N	-1	1	422.466	3.815	40	30		HHEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000085409786	559056858	/nfs/dbraw/zinc/05/68/58/559056858.db2.gz	SZYYOYDIJCQPNT-AWEZNQCLSA-N	-1	1	413.436	3.896	40	30		HHEBMM
C=CCN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[N-]C1=S	ZINC000059565734	568706667	/nfs/dbraw/zinc/70/66/67/568706667.db2.gz	CSDHHSQLSRPIJU-GXDHUFHOSA-N	-1	1	400.544	3.800	40	30		HHEBMM
CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)c(Br)c(Cl)c1[O-]	ZINC000015013524	558701206	/nfs/dbraw/zinc/70/12/06/558701206.db2.gz	PSBPYLQLAIDDEM-SBHASDIQSA-N	-1	1	405.701	3.739	40	30		HHEBMM
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)c(OC)c1	ZINC000018170123	560871320	/nfs/dbraw/zinc/87/13/20/560871320.db2.gz	RRRNQZZIVPWYJI-OAQYLSRUSA-N	-1	1	416.433	3.882	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)C(=O)[N-]C1=S	ZINC000208261032	970017261	/nfs/dbraw/zinc/01/72/61/970017261.db2.gz	HZZBBNPXEILBPL-CDCQXCROSA-N	-1	1	417.962	3.875	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C[C@H]3C)C(=O)[N-]C1=S	ZINC000208327315	970017820	/nfs/dbraw/zinc/01/78/20/970017820.db2.gz	RBDHANDAHYLPQO-PWDRBQJJSA-N	-1	1	411.571	3.920	40	30		HHEBMM
CCOc1ccccc1[C@@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000022607023	521580523	/nfs/dbraw/zinc/58/05/23/521580523.db2.gz	BBIKJLSCSXIKGG-IBGZPJMESA-N	-1	1	420.513	3.723	40	30		HHEBMM
CCn1c2ccccc2[nH]c1=NN=Cc1cc(Cl)c(OCC(=O)[O-])c(OC)c1	ZINC000408692905	557706647	/nfs/dbraw/zinc/70/66/47/557706647.db2.gz	YCIIQOZQJLHZJL-UFFVCSGVSA-N	-1	1	402.838	3.628	40	30		HHEBMM
CCCCCCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC	ZINC000408536715	557334334	/nfs/dbraw/zinc/33/43/34/557334334.db2.gz	ANUWBAKCTUKAJA-UHFFFAOYSA-N	-1	1	404.532	3.739	40	30		HHEBMM
Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc([O-])c(Br)c1)CCCC3	ZINC000408719553	557765190	/nfs/dbraw/zinc/76/51/90/557765190.db2.gz	UMBIPESUOYPVEU-AWQFTUOYSA-N	-1	1	418.316	3.996	40	30		HHEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC)cc1	ZINC000225730171	559272249	/nfs/dbraw/zinc/27/22/49/559272249.db2.gz	BWOVNESSQDKFKG-UHFFFAOYSA-N	-1	1	404.513	3.839	40	30		HHEBMM
COCc1cc(C)nc(NN=Cc2cc(Br)cc(Cl)c2[O-])c1C#N	ZINC000059433722	568706755	/nfs/dbraw/zinc/70/67/55/568706755.db2.gz	LVWRWGFSDIMYSK-IFRROFPPSA-N	-1	1	409.671	3.976	40	30		HHEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)C(=O)[N-]C1=S	ZINC000223563746	559155445	/nfs/dbraw/zinc/15/54/45/559155445.db2.gz	SWTMQJDGJGIIPI-PWDRBQJJSA-N	-1	1	411.571	4.000	40	30		HHEBMM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1	ZINC000006445952	560630552	/nfs/dbraw/zinc/63/05/52/560630552.db2.gz	VIJQMEMZPBEDNI-HXUWFJFHSA-N	-1	1	400.390	3.593	40	30		HHEBMM
COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)[O-]	ZINC000409088233	560674965	/nfs/dbraw/zinc/67/49/65/560674965.db2.gz	KKJDFAZKAOBOQL-GEVRCRHISA-N	-1	1	403.744	3.672	40	30		HHEBMM
O=C([O-])COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br	ZINC000409097626	560676051	/nfs/dbraw/zinc/67/60/51/560676051.db2.gz	NLFPBVORVWDBQQ-AERZKKPOSA-N	-1	1	418.169	3.772	40	30		HHEBMM