smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1	ZINC000020454706	519039920	/nfs/dbraw/zinc/03/99/20/519039920.db2.gz	XMQFKJYLRMQNDA-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cccc(F)c3)c([N+](=O)[O-])c2)c(C)c1	ZINC000012529342	525300163	/nfs/dbraw/zinc/30/01/63/525300163.db2.gz	QRJKDKOAINVUGP-YDZHTSKRSA-N	-1	1	442.472	4.598	40	30		IJEBMM
CCCCCCCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl	ZINC000408539308	555790103	/nfs/dbraw/zinc/79/01/03/555790103.db2.gz	VGTDHDGDCCWHCB-UHFFFAOYSA-N	-1	1	429.369	4.647	40	30		IJEBMM
C=CCOc1c(Br)cc(CNn2c(=S)[n-]nc2-c2ccccc2)cc1OC	ZINC000022110341	557178256	/nfs/dbraw/zinc/17/82/56/557178256.db2.gz	YOVPIPJZCPDYRH-UHFFFAOYSA-N	-1	1	447.358	4.687	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1	ZINC000408602979	193972643	/nfs/dbraw/zinc/97/26/43/193972643.db2.gz	DPENBCVYUPCFOX-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2[N+](=O)[O-])c1[O-]	ZINC000016688133	556626061	/nfs/dbraw/zinc/62/60/61/556626061.db2.gz	CMSXUYLHWUJENT-QGMBQPNBSA-N	-1	1	444.079	4.975	40	30		IJEBMM
C=CCOc1c(Cl)cc(CNn2c(=S)[n-]nc2-c2ccccc2OC)cc1OC	ZINC000022111391	557179149	/nfs/dbraw/zinc/17/91/49/557179149.db2.gz	GHWXAZBKNHHWMB-UHFFFAOYSA-N	-1	1	432.933	4.587	40	30		IJEBMM
COc1cc(/C=N/[O-])cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000409088583	556951093	/nfs/dbraw/zinc/95/10/93/556951093.db2.gz	FQDIOXXBFGURHY-IFRROFPPSA-N	-1	1	435.152	4.985	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1	ZINC000010314831	557216023	/nfs/dbraw/zinc/21/60/23/557216023.db2.gz	MJYUGVWMYSFVMG-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1	ZINC000408695059	556097221	/nfs/dbraw/zinc/09/72/21/556097221.db2.gz	OTRBFZKCVAPPIU-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1	ZINC000223995390	557541325	/nfs/dbraw/zinc/54/13/25/557541325.db2.gz	YPZWJWAXZPWCQJ-UHFFFAOYSA-N	-1	1	437.546	4.528	40	30		IJEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1	ZINC000085409822	526833720	/nfs/dbraw/zinc/83/37/20/526833720.db2.gz	LKGSROYWLBXUAD-AWEZNQCLSA-N	-1	1	447.335	4.750	40	30		IJEBMM
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409314754	557060031	/nfs/dbraw/zinc/06/00/31/557060031.db2.gz	HDBJIQIQMHYQAO-NSHDSACASA-N	-1	1	434.721	4.914	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1	ZINC000030851234	568865860	/nfs/dbraw/zinc/86/58/60/568865860.db2.gz	VYJFBSJQWVRAPZ-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)ccc1OC	ZINC000408706313	556112820	/nfs/dbraw/zinc/11/28/20/556112820.db2.gz	ZVFHSQLUEYNKFO-UHFFFAOYSA-N	-1	1	436.533	4.785	40	30		IJEBMM
Cc1cc(Br)c([O-])c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1	ZINC000016267115	556595628	/nfs/dbraw/zinc/59/56/28/556595628.db2.gz	AXSQTWVFLFZUPZ-KEBDBYFISA-N	-1	1	426.698	4.946	40	30		IJEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408966795	556903002	/nfs/dbraw/zinc/90/30/02/556903002.db2.gz	OEZJRYFGBITVOS-BCHBDCPOSA-N	-1	1	445.397	4.832	40	30		IJEBMM
CCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)S/C1=N/c1ccc(OC)cc1	ZINC000409244941	557027010	/nfs/dbraw/zinc/02/70/10/557027010.db2.gz	KWLAEKDYRFWTHU-WZOFUNJYSA-N	-1	1	433.327	4.787	40	30		IJEBMM
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409321191	557059391	/nfs/dbraw/zinc/05/93/91/557059391.db2.gz	DXIVOOLDOQDKPX-UHFFFAOYSA-N	-1	1	434.721	4.743	40	30		IJEBMM
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409314750	557060051	/nfs/dbraw/zinc/06/00/51/557060051.db2.gz	HDBJIQIQMHYQAO-LLVKDONJSA-N	-1	1	434.721	4.914	40	30		IJEBMM
Cc1cc(/C=N/c2c(Br)cc(O)cc2Br)c([O-])c([N+](=O)[O-])c1	ZINC000038162489	557223424	/nfs/dbraw/zinc/22/34/24/557223424.db2.gz	JFLRHZXRRMZZHL-UBKPWBPPSA-N	-1	1	430.052	4.590	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000223978617	557395422	/nfs/dbraw/zinc/39/54/22/557395422.db2.gz	UBGBDKMZCDLUJR-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408948437	556898600	/nfs/dbraw/zinc/89/86/00/556898600.db2.gz	ROKJMUOWMAKSGX-BCHBDCPOSA-N	-1	1	445.397	4.832	40	30		IJEBMM
CCCOc1ccccc1C=NN=c1nc(NN=Cc2ccccc2OCCC)c(C)n[n-]1	ZINC000027579510	568895123	/nfs/dbraw/zinc/89/51/23/568895123.db2.gz	WBVAPATYIIWALV-ZZZAPRPPSA-N	-1	1	447.543	4.650	40	30		IJEBMM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccnc2)o1	ZINC000026842602	568862882	/nfs/dbraw/zinc/86/28/82/568862882.db2.gz	AMZJYSOQIVMMPO-FQEVSTJZSA-N	-1	1	445.500	4.992	40	30		IJEBMM
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccnc2)o1	ZINC000026842602	568862883	/nfs/dbraw/zinc/86/28/83/568862883.db2.gz	AMZJYSOQIVMMPO-FQEVSTJZSA-N	-1	1	445.500	4.992	40	30		IJEBMM
Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C#N)cc4F)cc3[O-])nc2c1	ZINC000002195343	569190501	/nfs/dbraw/zinc/19/05/01/569190501.db2.gz	XDPIFDXABDAELS-UHFFFAOYSA-N	-1	1	446.463	4.646	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)c1	ZINC000020461465	519056319	/nfs/dbraw/zinc/05/63/19/519056319.db2.gz	IUUKILDTUCIWMJ-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)c1	ZINC000224034500	557395940	/nfs/dbraw/zinc/39/59/40/557395940.db2.gz	AQPZBCJPQQMTMG-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)c1	ZINC000010363014	569223877	/nfs/dbraw/zinc/22/38/77/569223877.db2.gz	QMSTUYNBPWYADK-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	ZINC000408812772	569286651	/nfs/dbraw/zinc/28/66/51/569286651.db2.gz	NUDQMYUWVDJLBM-UUYOSTAYSA-N	-1	1	429.501	4.869	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1	ZINC000408614781	555985570	/nfs/dbraw/zinc/98/55/70/555985570.db2.gz	HWXDMBPPBCOHHP-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1	ZINC000408616752	555987632	/nfs/dbraw/zinc/98/76/32/555987632.db2.gz	AVEDJUDCVWDHCE-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1	ZINC000408619879	555989000	/nfs/dbraw/zinc/98/90/00/555989000.db2.gz	ODJUTOPHNKSWOK-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
CCn1c2ccccc2nc1NN=Cc1cc(Br)cc(Br)c1[O-]	ZINC000408692169	556094828	/nfs/dbraw/zinc/09/48/28/556094828.db2.gz	GEOYXUFULWWVJS-DJKKODMXSA-N	-1	1	438.123	4.733	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1	ZINC000223978697	557395113	/nfs/dbraw/zinc/39/51/13/557395113.db2.gz	DDPUFNKCSGBZMX-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1	ZINC000408548214	555802820	/nfs/dbraw/zinc/80/28/20/555802820.db2.gz	QOIRIYMAJOELKE-UHFFFAOYSA-N	-1	1	433.533	4.731	40	30		IJEBMM
CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c([O-])c(OC)c2)C1=O	ZINC000409002930	556915137	/nfs/dbraw/zinc/91/51/37/556915137.db2.gz	QEOXEFKIUSSQJZ-WJDWOHSUSA-N	-1	1	431.897	4.598	40	30		IJEBMM
Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000224005577	557542724	/nfs/dbraw/zinc/54/27/24/557542724.db2.gz	DSXZIMHVNSODBS-UHFFFAOYSA-N	-1	1	439.924	4.768	40	30		IJEBMM
C=CCOc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1OC	ZINC000408631980	556003976	/nfs/dbraw/zinc/00/39/76/556003976.db2.gz	CAGKEWAERQFRNW-PDGQHHTCSA-N	-1	1	443.912	4.916	40	30		IJEBMM
O=[N+]([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=N/[O-])cc1	ZINC000409058096	556935164	/nfs/dbraw/zinc/93/51/64/556935164.db2.gz	RFBCEOPXMISSBQ-REZTVBANSA-N	-1	1	430.052	4.507	40	30		IJEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1	ZINC000085409749	526833630	/nfs/dbraw/zinc/83/36/30/526833630.db2.gz	WVSKSXNECJQLBZ-AWEZNQCLSA-N	-1	1	447.335	4.750	40	30		IJEBMM
C=CCN1C(=O)/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408902775	556885551	/nfs/dbraw/zinc/88/55/51/556885551.db2.gz	RGNOPIPCADMHBP-PXLXIMEGSA-N	-1	1	442.540	4.540	40	30		IJEBMM
COc1cccc(C=NN=c2ccc3ccccc3[nH]2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187325	556988059	/nfs/dbraw/zinc/98/80/59/556988059.db2.gz	OYKDEUPKNWJMKQ-CVKSISIWSA-N	-1	1	427.460	4.967	40	30		IJEBMM
Cc1ccc(N2C(=O)C(=N[N-]c3ccccc3Cl)C(=O)N(c3ccccc3)C2=S)cc1	ZINC000104138280	557320983	/nfs/dbraw/zinc/32/09/83/557320983.db2.gz	CHRMKTKARWAPPM-QOMWVZHYSA-N	-1	1	448.935	4.781	40	30		IJEBMM
Cc1nc(=O)c2sc(=NC(=Nc3ccccc3)c3ccccc3)n(-c3ccccc3)c2[n-]1	ZINC000106825916	557334606	/nfs/dbraw/zinc/33/46/06/557334606.db2.gz	SDZYEIFUXLQTHD-MRRBDZINSA-N	-1	1	437.528	4.763	40	30		IJEBMM
CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)CCC(=O)[O-])[C@@H]2c2ccc(F)cc2)C1	ZINC000016577938	556616474	/nfs/dbraw/zinc/61/64/74/556616474.db2.gz	BLCWRSOCQDBPGL-XMMPIXPASA-N	-1	1	436.483	4.834	40	30		IJEBMM
O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc([O-])c(Br)c1	ZINC000409295924	557053101	/nfs/dbraw/zinc/05/31/01/557053101.db2.gz	GLNGHITXQYCIFV-UHFFFAOYSA-N	-1	1	426.314	4.795	40	30		IJEBMM
Cc1n[nH]c(SC(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])n1	ZINC000409193544	569287161	/nfs/dbraw/zinc/28/71/61/569287161.db2.gz	GEVJRTWWQNEOGH-NVMNQCDNSA-N	-1	1	439.566	4.550	40	30		IJEBMM
Cc1nc(SC(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])n[nH]1	ZINC000409193544	569287162	/nfs/dbraw/zinc/28/71/62/569287162.db2.gz	GEVJRTWWQNEOGH-NVMNQCDNSA-N	-1	1	439.566	4.550	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1	ZINC000408630445	556001396	/nfs/dbraw/zinc/00/13/96/556001396.db2.gz	USPVUINATIPUSL-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1	ZINC000010368698	569223992	/nfs/dbraw/zinc/22/39/92/569223992.db2.gz	SKRRDOBUGAFCSO-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
Cc1ccc(N2C(=O)C(=N[N-]c3ccccc3Cl)C(=O)N(c3ccccc3)C2=S)cc1	ZINC000016978608	556652009	/nfs/dbraw/zinc/65/20/09/556652009.db2.gz	CHRMKTKARWAPPM-LHLOQNFPSA-N	-1	1	448.935	4.781	40	30		IJEBMM
Cc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1O	ZINC000038182146	557206292	/nfs/dbraw/zinc/20/62/92/557206292.db2.gz	KMNVNAAISMJJSZ-UBKPWBPPSA-N	-1	1	430.052	4.590	40	30		IJEBMM
Cc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-]	ZINC000038162485	557223133	/nfs/dbraw/zinc/22/31/33/557223133.db2.gz	RHGUAENAPOUXOS-UBKPWBPPSA-N	-1	1	430.052	4.590	40	30		IJEBMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1	ZINC000027516675	568781758	/nfs/dbraw/zinc/78/17/58/568781758.db2.gz	NYKIPDGVNYCIJW-UHFFFAOYSA-N	-1	1	426.338	4.747	40	30		IJEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1	ZINC000027516675	568781760	/nfs/dbraw/zinc/78/17/60/568781760.db2.gz	NYKIPDGVNYCIJW-UHFFFAOYSA-N	-1	1	426.338	4.747	40	30		IJEBMM
COc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Br)c1[O-]	ZINC000408562899	555906261	/nfs/dbraw/zinc/90/62/61/555906261.db2.gz	GMRMVDURNBXGSB-WEVVVXLNSA-N	-1	1	435.217	4.623	40	30		IJEBMM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccs2)cc1	ZINC000027061660	568894884	/nfs/dbraw/zinc/89/48/84/568894884.db2.gz	HJTGMUABDVHZGN-GOSISDBHSA-N	-1	1	439.514	4.769	40	30		IJEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccs2)cc1	ZINC000027061660	568894886	/nfs/dbraw/zinc/89/48/86/568894886.db2.gz	HJTGMUABDVHZGN-GOSISDBHSA-N	-1	1	439.514	4.769	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1	ZINC000224034425	519039822	/nfs/dbraw/zinc/03/98/22/519039822.db2.gz	LSXTUXMDOHNOOR-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
CC/N=C1\S/C(=C\c2cc(OCC)c([O-])c(Cl)c2Br)C(=O)N1CC	ZINC000035401070	520207083	/nfs/dbraw/zinc/20/70/83/520207083.db2.gz	NCXDPZQEQOSEOE-OLXGEXDQSA-N	-1	1	433.755	4.519	40	30		IJEBMM
CCSc1ccccc1NC(=O)CSc1nnc(NN=Cc2ccccc2Cl)[n-]1	ZINC000020190956	521774730	/nfs/dbraw/zinc/77/47/30/521774730.db2.gz	FEOSZYAWFHKYNS-SRZZPIQSSA-N	-1	1	446.989	4.747	40	30		IJEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1	ZINC000085409746	526833175	/nfs/dbraw/zinc/83/31/75/526833175.db2.gz	WVSKSXNECJQLBZ-CQSZACIVSA-N	-1	1	447.335	4.750	40	30		IJEBMM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccnc2)o1	ZINC000026842608	568862833	/nfs/dbraw/zinc/86/28/33/568862833.db2.gz	AMZJYSOQIVMMPO-HXUWFJFHSA-N	-1	1	445.500	4.992	40	30		IJEBMM
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccnc2)o1	ZINC000026842608	568862836	/nfs/dbraw/zinc/86/28/36/568862836.db2.gz	AMZJYSOQIVMMPO-HXUWFJFHSA-N	-1	1	445.500	4.992	40	30		IJEBMM
Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1	ZINC000408546622	555801782	/nfs/dbraw/zinc/80/17/82/555801782.db2.gz	GCHXMSDGFDLPMG-UHFFFAOYSA-N	-1	1	433.533	4.731	40	30		IJEBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1	ZINC000030860154	556511033	/nfs/dbraw/zinc/51/10/33/556511033.db2.gz	VDMNUORGUGXHTI-UHFFFAOYSA-N	-1	1	439.924	4.768	40	30		IJEBMM
CCOCCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)S/C1=N\c1ccccc1	ZINC000100383509	557259444	/nfs/dbraw/zinc/25/94/44/557259444.db2.gz	AYNIAMRTTOQSLJ-PVTBXJRFSA-N	-1	1	447.354	4.795	40	30		IJEBMM
[O-]c1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br	ZINC000058837572	557812780	/nfs/dbraw/zinc/81/27/80/557812780.db2.gz	IUEYQPBDRXPEHI-DENHBWNVSA-N	-1	1	439.029	4.777	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)c1	ZINC000030854278	568865851	/nfs/dbraw/zinc/86/58/51/568865851.db2.gz	DWNDSJYMMNZPDC-UHFFFAOYSA-N	-1	1	442.924	4.958	40	30		IJEBMM
C=CCN1C(=O)C(=Cc2c(C)n(Cc3ccccc3C#N)c3ccccc23)C(=O)[N-]C1=S	ZINC000033304999	557807160	/nfs/dbraw/zinc/80/71/60/557807160.db2.gz	QNTJWRPEJSSKNY-FYJGNVAPSA-N	-1	1	440.528	4.523	40	30		IJEBMM
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000020508876	527143397	/nfs/dbraw/zinc/14/33/97/527143397.db2.gz	UMWCIRXTWCZBJP-FDHBPBSMSA-N	-1	1	445.500	4.550	40	30		IJEBMM
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1	ZINC000408678342	556072837	/nfs/dbraw/zinc/07/28/37/556072837.db2.gz	FXAZYWJVMQAIPW-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)CCC(=O)[O-])[C@H]2c2ccc(F)cc2)C1	ZINC000016577941	556616453	/nfs/dbraw/zinc/61/64/53/556616453.db2.gz	BLCWRSOCQDBPGL-DEOSSOPVSA-N	-1	1	436.483	4.834	40	30		IJEBMM
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc([O-])c(Br)c2)S1	ZINC000408853909	556871463	/nfs/dbraw/zinc/87/14/63/556871463.db2.gz	ZPLSSZCJEWEHHC-CHHVJCJISA-N	-1	1	439.718	4.708	40	30		IJEBMM
CC/N=C1\S/C(=C/c2cc(OCC)c([O-])c(Cl)c2Br)C(=O)N1CC	ZINC000100224396	557249273	/nfs/dbraw/zinc/24/92/73/557249273.db2.gz	NCXDPZQEQOSEOE-ZHHABMHLSA-N	-1	1	433.755	4.519	40	30		IJEBMM
Cc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1	ZINC000016043590	568894068	/nfs/dbraw/zinc/89/40/68/568894068.db2.gz	YRKFWHPKZHUSJW-LPYMAVHISA-N	-1	1	444.900	4.803	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)c1	ZINC000010315074	569222777	/nfs/dbraw/zinc/22/27/77/569222777.db2.gz	YXVOQOCNILEMRW-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OCC)c1OCc1ccccc1	ZINC000409332776	557065775	/nfs/dbraw/zinc/06/57/75/557065775.db2.gz	RTGWXEZFPPCTAK-VAWYXSNFSA-N	-1	1	449.463	4.673	40	30		IJEBMM
O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000020508878	527185691	/nfs/dbraw/zinc/18/56/91/527185691.db2.gz	UMWCIRXTWCZBJP-ZLWNKQBNSA-N	-1	1	445.500	4.550	40	30		IJEBMM
[O-]c1cc(Cl)ccc1/N=C\c1cc(Br)c(I)o1	ZINC000408950475	556898061	/nfs/dbraw/zinc/89/80/61/556898061.db2.gz	FHBNCOQMCHPUNN-WCSRMQSCSA-N	-1	1	426.435	4.756	40	30		IJEBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)Nc3ccc(CC#N)cc3)c2)cc1	ZINC000020460913	525603822	/nfs/dbraw/zinc/60/38/22/525603822.db2.gz	XEBQXYNMYYVWRO-UHFFFAOYSA-N	-1	1	439.924	4.768	40	30		IJEBMM
COc1cc(-c2[nH]c(=S)[n-]c(=O)c2C#N)ccc1OCc1ccc(Cl)cc1Cl	ZINC000059639178	556324925	/nfs/dbraw/zinc/32/49/25/556324925.db2.gz	KCJUJAOSDIKQSO-UHFFFAOYSA-N	-1	1	434.304	4.866	40	30		IJEBMM
C=CCN1C(=O)/C(=C/c2c(OCc3ccc(C)cc3)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408901860	556882728	/nfs/dbraw/zinc/88/27/28/556882728.db2.gz	HZPZJYFBCWNSSG-PXLXIMEGSA-N	-1	1	442.540	4.540	40	30		IJEBMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c(C)c1	ZINC000409411933	557104846	/nfs/dbraw/zinc/10/48/46/557104846.db2.gz	NVMZRUARJSDAPH-UHFFFAOYSA-N	-1	1	433.533	4.731	40	30		IJEBMM
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000224052214	557552212	/nfs/dbraw/zinc/55/22/12/557552212.db2.gz	MYQPHRSKGNGQPG-UHFFFAOYSA-N	-1	1	439.924	4.768	40	30		IJEBMM
O=C1c2ccccc2C(=O)C(CCCc2ccc(S(=O)(=O)c3ccccc3)cc2)=C1[O-]	ZINC000004878620	556017265	/nfs/dbraw/zinc/01/72/65/556017265.db2.gz	MNEWKIXHZDUOJS-UHFFFAOYSA-N	-1	1	432.497	4.733	40	30		IJEBMM
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)[N-]C1=S	ZINC000408901759	556882883	/nfs/dbraw/zinc/88/28/83/556882883.db2.gz	BVIOOIZLFFYIAS-KQWNVCNZSA-N	-1	1	441.556	4.574	40	30		IJEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1	ZINC000085409818	526833860	/nfs/dbraw/zinc/83/38/60/526833860.db2.gz	LKGSROYWLBXUAD-CQSZACIVSA-N	-1	1	447.335	4.750	40	30		IJEBMM
C=CCOc1ccccc1C=C(Sc1nc(-c2cc(Cl)ccc2OC)n[nH]1)C(=O)[O-]	ZINC000408631620	556003347	/nfs/dbraw/zinc/00/33/47/556003347.db2.gz	KUZBSCTYCMRGCM-WQRHYEAKSA-N	-1	1	443.912	4.916	40	30		IJEBMM
COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1OCc1cccc(C(=O)[O-])c1	ZINC000409091223	556951792	/nfs/dbraw/zinc/95/17/92/556951792.db2.gz	RTFVLGHDLUWQSN-LUOAPIJWSA-N	-1	1	445.397	4.832	40	30		IJEBMM
C=CCOc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)c1	ZINC000010315095	568819890	/nfs/dbraw/zinc/81/98/90/568819890.db2.gz	YWDFZOFEFAVMNJ-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
N#CCn1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])c2ccccc21	ZINC000408633947	556009441	/nfs/dbraw/zinc/00/94/41/556009441.db2.gz	ODEPDSJSFHWKCJ-WQRHYEAKSA-N	-1	1	435.896	4.821	40	30		IJEBMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccccc3F)c([N+](=O)[O-])c2)c(C)c1	ZINC000020755754	525302367	/nfs/dbraw/zinc/30/23/67/525302367.db2.gz	JXNPPULTYHGQLR-YDZHTSKRSA-N	-1	1	442.472	4.598	40	30		IJEBMM
COc1cc(Br)c(Br)c(/C=N/c2ccc([N+](=O)[O-])cc2)c1[O-]	ZINC000016194679	556589537	/nfs/dbraw/zinc/58/95/37/556589537.db2.gz	YKKISRRSMWEKDI-REZTVBANSA-N	-1	1	430.052	4.585	40	30		IJEBMM
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21	ZINC000408973377	556904701	/nfs/dbraw/zinc/90/47/01/556904701.db2.gz	APVKUNKWTRJJII-FSJBWODESA-N	-1	1	431.408	4.915	40	30		IJEBMM
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409288158	557051517	/nfs/dbraw/zinc/05/15/17/557051517.db2.gz	DJAYXTNJBLVLRK-UHFFFAOYSA-N	-1	1	434.721	4.698	40	30		IJEBMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n1	ZINC000012562113	526120867	/nfs/dbraw/zinc/12/08/67/526120867.db2.gz	GRWNSHYURHDWEL-JVWAILMASA-N	-1	1	440.503	4.682	40	30		IJEBMM
C=CCOc1cccc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])c1	ZINC000408633330	556007536	/nfs/dbraw/zinc/00/75/36/556007536.db2.gz	XTBGAFNIZZTEQZ-WQRHYEAKSA-N	-1	1	443.912	4.916	40	30		IJEBMM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1C	ZINC000409411421	557104560	/nfs/dbraw/zinc/10/45/60/557104560.db2.gz	WNEMJCOPFFZBAI-UHFFFAOYSA-N	-1	1	433.533	4.731	40	30		IJEBMM
C=CCOc1ccc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1	ZINC000408633153	556007516	/nfs/dbraw/zinc/00/75/16/556007516.db2.gz	WLXQKLFBAWVAQO-WQRHYEAKSA-N	-1	1	443.912	4.916	40	30		IJEBMM
C=CCOc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)cc1	ZINC000010315334	557216516	/nfs/dbraw/zinc/21/65/16/557216516.db2.gz	KVLIKUHCBSJXEF-UHFFFAOYSA-N	-1	1	436.533	4.921	40	30		IJEBMM
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)ccc1OC	ZINC000014399815	557436963	/nfs/dbraw/zinc/43/69/63/557436963.db2.gz	LNDQHFDVQKNMKA-UHFFFAOYSA-N	-1	1	436.533	4.785	40	30		IJEBMM
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccs2)cc1	ZINC000027061656	568894916	/nfs/dbraw/zinc/89/49/16/568894916.db2.gz	HJTGMUABDVHZGN-SFHVURJKSA-N	-1	1	439.514	4.769	40	30		IJEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccs2)cc1	ZINC000027061656	568894918	/nfs/dbraw/zinc/89/49/18/568894918.db2.gz	HJTGMUABDVHZGN-SFHVURJKSA-N	-1	1	439.514	4.769	40	30		IJEBMM