smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1c(Br)cc(Br)cc1C=NNc1nc2ccccc2[nH]1	ZINC000051012106	526322421	/nfs/dbraw/zinc/32/24/21/526322421.db2.gz	GZJNJERKZOBKPS-IDUWFGFVSA-N	-1	1	410.069	4.240	40	30		HIEBMM
Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1	ZINC000004623842	557573820	/nfs/dbraw/zinc/57/38/20/557573820.db2.gz	XZDMQSHRDJVPFI-FQEVSTJZSA-N	-1	1	415.405	4.081	40	30		HIEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(C)C)c2C)C(=O)[N-]C1=S	ZINC000408902845	560652337	/nfs/dbraw/zinc/65/23/37/560652337.db2.gz	RXLXLIDIUNTGEE-CPNJWEJPSA-N	-1	1	407.539	4.030	40	30		HIEBMM
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cccc([N+](=O)[O-])c2[O-])cc1	ZINC000016920303	558809177	/nfs/dbraw/zinc/80/91/77/558809177.db2.gz	UBRDMOCDVXLYGB-BKUYFWCQSA-N	-1	1	411.439	4.160	40	30		HIEBMM
COc1ccc(/C(=N/[O-])[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	ZINC000017211326	558825886	/nfs/dbraw/zinc/82/58/86/558825886.db2.gz	FBWAFBVOCIGTGV-QIJFPUFLSA-N	-1	1	403.434	4.369	40	30		HIEBMM
Cn1c2ccccc2nc1NN=Cc1cc(Br)cc(Br)c1[O-]	ZINC000408657788	557640965	/nfs/dbraw/zinc/64/09/65/557640965.db2.gz	NOMRIQNBJXSAJZ-QGMBQPNBSA-N	-1	1	424.096	4.250	40	30		HIEBMM
Cc1n[n-]c(=S)n1N=Cc1ccccc1OCc1ccc(Br)cc1	ZINC000005410212	560737564	/nfs/dbraw/zinc/73/75/64/560737564.db2.gz	IEBOZZAWXRMXHQ-VXLYETTFSA-N	-1	1	403.305	4.473	40	30		HIEBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1	ZINC000008126467	560753751	/nfs/dbraw/zinc/75/37/51/560753751.db2.gz	OZCNLXFBJZWYPC-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1	ZINC000408543912	569385797	/nfs/dbraw/zinc/38/57/97/569385797.db2.gz	QPEQDOLLJDUWLV-LBPRGKRZSA-N	-1	1	416.572	4.306	40	30		HIEBMM
CCCCCCCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000408537151	557337390	/nfs/dbraw/zinc/33/73/90/557337390.db2.gz	CGXKHYZREYVXAB-UHFFFAOYSA-N	-1	1	424.950	4.002	40	30		HIEBMM
Cc1ccc2c(c1)C(=NN=c1nc(-c3ccccc3)c(-c3ccccc3)n[n-]1)C(=O)N2	ZINC000005417878	557652596	/nfs/dbraw/zinc/65/25/96/557652596.db2.gz	GENPSSPCJVNMDM-UHFFFAOYSA-N	-1	1	406.449	4.282	40	30		HIEBMM
Cc1ccc2c(c1)C(=NN=c1nnc(-c3ccccc3)c(-c3ccccc3)[n-]1)C(=O)N2	ZINC000005417878	557652599	/nfs/dbraw/zinc/65/25/99/557652599.db2.gz	GENPSSPCJVNMDM-UHFFFAOYSA-N	-1	1	406.449	4.282	40	30		HIEBMM
COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(Br)c1[O-]	ZINC000408982001	571310747	/nfs/dbraw/zinc/31/07/47/571310747.db2.gz	XEOSZXLQLDIIDF-UHFFFAOYSA-N	-1	1	410.271	4.655	40	30		HIEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccs2)cc1	ZINC000005920309	560628540	/nfs/dbraw/zinc/62/85/40/560628540.db2.gz	FOLATDPCHZYAIB-GOSISDBHSA-N	-1	1	423.446	4.301	40	30		HIEBMM
Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1C	ZINC000409411374	560721624	/nfs/dbraw/zinc/72/16/24/560721624.db2.gz	HHIQODWHYNJMNE-UHFFFAOYSA-N	-1	1	419.506	4.423	40	30		HIEBMM
COc1ccc([C@@H](Cc2ccccc2)N(C)C(=O)[N-]S(=O)(=O)c2ccccc2)cc1	ZINC000008828130	557811070	/nfs/dbraw/zinc/81/10/70/557811070.db2.gz	CYVXRZGRCLSCNF-JOCHJYFZSA-N	-1	1	424.522	4.214	40	30		HIEBMM
COc1ccc([C@@H](Cc2ccccc2)N(C)C([O-])=NS(=O)(=O)c2ccccc2)cc1	ZINC000008828130	557811073	/nfs/dbraw/zinc/81/10/73/557811073.db2.gz	CYVXRZGRCLSCNF-JOCHJYFZSA-N	-1	1	424.522	4.214	40	30		HIEBMM
COc1ccc(/C(=N/[O-])[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	ZINC000103011566	559154216	/nfs/dbraw/zinc/15/42/16/559154216.db2.gz	FBWAFBVOCIGTGV-MXYLMPPISA-N	-1	1	403.434	4.369	40	30		HIEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(CCCC)cc3)c2C)C(=O)[N-]C1=S	ZINC000408903160	560652339	/nfs/dbraw/zinc/65/23/39/560652339.db2.gz	QEFMEVVXCIIMAO-RCCKNPSSSA-N	-1	1	421.566	4.249	40	30		HIEBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2C)cc1	ZINC000010314481	569343439	/nfs/dbraw/zinc/34/34/39/569343439.db2.gz	QPDMRGKEBSHKQX-UHFFFAOYSA-N	-1	1	419.506	4.423	40	30		HIEBMM
C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1	ZINC000052411132	569352265	/nfs/dbraw/zinc/35/22/65/569352265.db2.gz	UABDZMFEFYGJLN-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409801	559056855	/nfs/dbraw/zinc/05/68/55/559056855.db2.gz	FQZOYTPPZNPKAY-INIZCTEOSA-N	-1	1	412.492	4.386	40	30		HIEBMM
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)[N-]C1=S	ZINC000408903776	560652527	/nfs/dbraw/zinc/65/25/27/560652527.db2.gz	YWDPXWZTINIVSM-LCYFTJDESA-N	-1	1	407.278	4.066	40	30		HIEBMM
C=CCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000001249134	569006433	/nfs/dbraw/zinc/00/64/33/569006433.db2.gz	BDPDSORVRLAYTE-CPNJWEJPSA-N	-1	1	401.491	4.343	40	30		HIEBMM
Cc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc([O-])ccc23)=N/NC(C)(C)C)cc1C	ZINC000104297685	559160080	/nfs/dbraw/zinc/16/00/80/559160080.db2.gz	JALQXZMZIVLIJV-LHLOQNFPSA-N	-1	1	421.497	4.041	40	30		HIEBMM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2c(Br)cc(O)cc2Br)c1	ZINC000038162396	569362599	/nfs/dbraw/zinc/36/25/99/569362599.db2.gz	LQLMIDNSZFGTJZ-OMCISZLKSA-N	-1	1	416.025	4.282	40	30		HIEBMM
C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1	ZINC000408616280	557542352	/nfs/dbraw/zinc/54/23/52/557542352.db2.gz	FUCGBBKBQQZYFO-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409327561	560709728	/nfs/dbraw/zinc/70/97/28/560709728.db2.gz	VCPFVOARYLBMCP-UHFFFAOYSA-N	-1	1	420.694	4.353	40	30		HIEBMM
CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000408538098	557344696	/nfs/dbraw/zinc/34/46/96/557344696.db2.gz	JAGBKORGQUJHMY-UHFFFAOYSA-N	-1	1	422.909	4.227	40	30		HIEBMM
CCCCCCCCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000408538098	557344698	/nfs/dbraw/zinc/34/46/98/557344698.db2.gz	JAGBKORGQUJHMY-UHFFFAOYSA-N	-1	1	422.909	4.227	40	30		HIEBMM
CO[C@@]1(/C(C)=N/[O-])[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918646	558545697	/nfs/dbraw/zinc/54/56/97/558545697.db2.gz	FRVKEWVTLSYVMG-IICNOCNRSA-N	-1	1	419.562	4.087	40	30		HIEBMM
C=CCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000223424573	559121034	/nfs/dbraw/zinc/12/10/34/559121034.db2.gz	TYUJGCPOEZBDGM-UHFFFAOYSA-N	-1	1	408.907	4.304	40	30		HIEBMM
Cc1oc(/N=C/c2cc(Br)c([O-])c(Br)c2O)c(C#N)c1C	ZINC000409085888	560674234	/nfs/dbraw/zinc/67/42/34/560674234.db2.gz	TWPXTJBOLRFUIH-BLLMUTORSA-N	-1	1	414.053	4.455	40	30		HIEBMM
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000409411792	560721692	/nfs/dbraw/zinc/72/16/92/560721692.db2.gz	LIGGCULMUJEGFT-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc([O-])c(Br)c2)C1=O	ZINC000009233613	569392032	/nfs/dbraw/zinc/39/20/32/569392032.db2.gz	RMHBEAPSVMTRKC-LZYBPNLTSA-N	-1	1	415.268	4.263	40	30		HIEBMM
CO[C@@]1(/C(C)=N/[O-])[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918648	558545693	/nfs/dbraw/zinc/54/56/93/558545693.db2.gz	FRVKEWVTLSYVMG-YHLAFWPCSA-N	-1	1	419.562	4.087	40	30		HIEBMM
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)c1	ZINC000223926022	559187731	/nfs/dbraw/zinc/18/77/31/559187731.db2.gz	FSUKPOUZIRRJPO-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C=C3C)C(=O)[N-]C1=S	ZINC000223517512	559124097	/nfs/dbraw/zinc/12/40/97/559124097.db2.gz	SHIAOEDTSJUXBE-UNOMPAQXSA-N	-1	1	423.582	4.218	40	30		HIEBMM
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cc1	ZINC000223925937	559187566	/nfs/dbraw/zinc/18/75/66/559187566.db2.gz	CAYXANSZUXXOGX-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
O=C([O-])COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Cl	ZINC000409086195	560674777	/nfs/dbraw/zinc/67/47/77/560674777.db2.gz	GJNBCERSFBYMIZ-RREIPUBJSA-N	-1	1	408.163	4.317	40	30		HIEBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1	ZINC000010314416	569343480	/nfs/dbraw/zinc/34/34/80/569343480.db2.gz	DTEWXUZZLVZEGA-UHFFFAOYSA-N	-1	1	419.506	4.423	40	30		HIEBMM
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1	ZINC000004809347	557599729	/nfs/dbraw/zinc/59/97/29/557599729.db2.gz	UBRDMOCDVXLYGB-FYJGNVAPSA-N	-1	1	411.439	4.160	40	30		HIEBMM
Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)Nc3cccc(C#N)c3)cc2)cc1	ZINC000222875079	568822516	/nfs/dbraw/zinc/82/25/16/568822516.db2.gz	KRLUQHAJWYHRBC-UHFFFAOYSA-N	-1	1	419.506	4.239	40	30		HIEBMM
CCN1C(=O)C(=Cc2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C(=O)[N-]C1=S	ZINC000059182280	568915522	/nfs/dbraw/zinc/91/55/22/568915522.db2.gz	GSHRHXXRGUSFMG-OVCLIPMQSA-N	-1	1	412.540	4.131	40	30		HIEBMM
CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc(Br)c2[O-])cc1	ZINC000006275707	557697445	/nfs/dbraw/zinc/69/74/45/557697445.db2.gz	KXBZHJGBVJRFPM-DJKKODMXSA-N	-1	1	406.305	4.047	40	30		HIEBMM
[O-]c1c(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)cc1Br	ZINC000012967308	560789773	/nfs/dbraw/zinc/78/97/73/560789773.db2.gz	YWSBCYUIYHNUDL-REZTVBANSA-N	-1	1	410.069	4.240	40	30		HIEBMM
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc(Br)c2[O-])cc1	ZINC000017092103	560866814	/nfs/dbraw/zinc/86/68/14/560866814.db2.gz	CADHKVIKFMONQW-KEBDBYFISA-N	-1	1	420.332	4.437	40	30		HIEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1	ZINC000225818842	519058745	/nfs/dbraw/zinc/05/87/45/519058745.db2.gz	MFNCVMHTKWLTPY-UHFFFAOYSA-N	-1	1	420.556	4.369	40	30		HIEBMM
CC(C)c1ccc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N\C2CC2)cc1	ZINC000013095890	558512959	/nfs/dbraw/zinc/51/29/59/558512959.db2.gz	AJCBUPHAEPPBGH-KZHFWBEPSA-N	-1	1	420.538	4.090	40	30		HIEBMM
CO[C@]1(/C(C)=N/[O-])[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918647	558545661	/nfs/dbraw/zinc/54/56/61/558545661.db2.gz	FRVKEWVTLSYVMG-BCBMCODGSA-N	-1	1	419.562	4.087	40	30		HIEBMM
Cc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(Br)cc2)cc1	ZINC000005603322	560738554	/nfs/dbraw/zinc/73/85/54/560738554.db2.gz	IQQGUFYISPPRDD-VXLYETTFSA-N	-1	1	403.305	4.473	40	30		HIEBMM
COc1ccc(C=Nn2cn[n-]c2=S)cc1COc1ccc(Br)cc1	ZINC000002789796	568932206	/nfs/dbraw/zinc/93/22/06/568932206.db2.gz	ABDIILNBKLOYKE-AWQFTUOYSA-N	-1	1	419.304	4.173	40	30		HIEBMM
CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000108066325	569362809	/nfs/dbraw/zinc/36/28/09/569362809.db2.gz	PYOKDCQTSSJOSH-UHFFFAOYSA-N	-1	1	413.301	4.482	40	30		HIEBMM
CCCCCCCCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000108066325	569362810	/nfs/dbraw/zinc/36/28/10/569362810.db2.gz	PYOKDCQTSSJOSH-UHFFFAOYSA-N	-1	1	413.301	4.482	40	30		HIEBMM
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1	ZINC000008125751	525305524	/nfs/dbraw/zinc/30/55/24/525305524.db2.gz	DHVZFLBVFVGWBE-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)c1	ZINC000008125801	557772894	/nfs/dbraw/zinc/77/28/94/557772894.db2.gz	ZNHXWSDWCAZMMF-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409797	559056871	/nfs/dbraw/zinc/05/68/71/559056871.db2.gz	FQZOYTPPZNPKAY-MRXNPFEDSA-N	-1	1	412.492	4.386	40	30		HIEBMM
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]C1=S	ZINC000408903673	560652445	/nfs/dbraw/zinc/65/24/45/560652445.db2.gz	WAAAKZAZCKIWRN-XFXZXTDPSA-N	-1	1	407.278	4.066	40	30		HIEBMM
CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)[O-]	ZINC000409118126	560679158	/nfs/dbraw/zinc/67/91/58/560679158.db2.gz	OXPXPCQUGDMMCW-HCGXMYGOSA-N	-1	1	417.771	4.062	40	30		HIEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[N-]C1=S	ZINC000222141209	569363379	/nfs/dbraw/zinc/36/33/79/569363379.db2.gz	ZFIWBENAQJKTKA-UKTHLTGXSA-N	-1	1	407.278	4.066	40	30		HIEBMM
CC(C)c1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820007	558290399	/nfs/dbraw/zinc/29/03/99/558290399.db2.gz	QORZKVWFPXIVRD-FQEVSTJZSA-N	-1	1	418.541	4.448	40	30		HIEBMM
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000100815837	568733178	/nfs/dbraw/zinc/73/31/78/568733178.db2.gz	PBJXQBWHPFNLPH-FYJGNVAPSA-N	-1	1	411.439	4.160	40	30		HIEBMM
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(CC#N)cc1	ZINC000010314818	569343513	/nfs/dbraw/zinc/34/35/13/569343513.db2.gz	MKTPCJWZDPGBOI-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1[O-]	ZINC000001424907	557261149	/nfs/dbraw/zinc/26/11/49/557261149.db2.gz	KXRJIITXKQQQEF-FYJGNVAPSA-N	-1	1	405.292	4.141	40	30		HIEBMM
CN(C)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000085409770	559056893	/nfs/dbraw/zinc/05/68/93/559056893.db2.gz	UXBBMBRRHGIXEW-INIZCTEOSA-N	-1	1	411.508	4.054	40	30		HIEBMM
CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409770	559056894	/nfs/dbraw/zinc/05/68/94/559056894.db2.gz	UXBBMBRRHGIXEW-INIZCTEOSA-N	-1	1	411.508	4.054	40	30		HIEBMM
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc([O-])c(Br)c2)S1	ZINC000408878855	560649597	/nfs/dbraw/zinc/64/95/97/560649597.db2.gz	CPLHLACUKKRYDX-SXGWCWSVSA-N	-1	1	419.300	4.363	40	30		HIEBMM
Cc1nn(-c2ccccc2)c(Cl)c1C=N[N-]c1nnc2c3ccccc3[nH]c2n1	ZINC000004737955	557589409	/nfs/dbraw/zinc/58/94/09/557589409.db2.gz	NSJUFYOGPUCUSB-SSDVNMTOSA-N	-1	1	402.849	4.100	40	30		HIEBMM
CSc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820020	558290362	/nfs/dbraw/zinc/29/03/62/558290362.db2.gz	FGLOVEKUEXLUKN-GOSISDBHSA-N	-1	1	422.554	4.047	40	30		HIEBMM
CO[C@]1(/C(C)=N/[O-])[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918649	558545598	/nfs/dbraw/zinc/54/55/98/558545598.db2.gz	FRVKEWVTLSYVMG-VVJJOSPHSA-N	-1	1	419.562	4.087	40	30		HIEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1	ZINC000225713818	559272187	/nfs/dbraw/zinc/27/21/87/559272187.db2.gz	FQGJVXRBZAXELR-UHFFFAOYSA-N	-1	1	404.513	4.010	40	30		HIEBMM
Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000010370668	569344353	/nfs/dbraw/zinc/34/43/53/569344353.db2.gz	FJYCSZKMFZOXQV-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
Cc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(Br)c1	ZINC000045926786	569352138	/nfs/dbraw/zinc/35/21/38/569352138.db2.gz	MXUYLJTZVHXRRW-VXLYETTFSA-N	-1	1	403.305	4.473	40	30		HIEBMM
CNc1nc(N=NCc2cc(Cl)cc(Cl)c2[O-])nc(Nc2ccccc2)n1	ZINC000005334900	557645336	/nfs/dbraw/zinc/64/53/36/557645336.db2.gz	GAMIKGDJGWLLRM-ZVBGSRNCSA-N	-1	1	404.261	4.115	40	30		HIEBMM
COC(=O)c1cc(/N=C/c2ccc([O-])c(I)c2)ccc1Cl	ZINC000408961234	560658145	/nfs/dbraw/zinc/65/81/45/560658145.db2.gz	BPDFTZQAQOUDGM-QGMBQPNBSA-N	-1	1	415.614	4.187	40	30		HIEBMM
CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])c1cnc(Nc2ccccc2)s1	ZINC000057472762	568493366	/nfs/dbraw/zinc/49/33/66/568493366.db2.gz	KWLNQMBYLLOZAO-QJOMJCCJSA-N	-1	1	411.443	4.174	40	30		HIEBMM
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000007361034	569337254	/nfs/dbraw/zinc/33/72/54/569337254.db2.gz	YIJAZQQHGOECRG-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1	ZINC000010367910	569344287	/nfs/dbraw/zinc/34/42/87/569344287.db2.gz	SAZRTYWKJRAHFW-UHFFFAOYSA-N	-1	1	419.506	4.423	40	30		HIEBMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1C#N	ZINC000409350663	569387073	/nfs/dbraw/zinc/38/70/73/569387073.db2.gz	YISAUNQNHWQFIJ-LZYBPNLTSA-N	-1	1	416.911	4.288	40	30		HIEBMM
COc1cc(Br)cc(-c2c(C#N)c(N)ncc2-c2ccc(C)cc2)c1[O-]	ZINC000408821588	571310759	/nfs/dbraw/zinc/31/07/59/571310759.db2.gz	JFBVSAFYYJVHAB-UHFFFAOYSA-N	-1	1	410.271	4.655	40	30		HIEBMM
CN(C)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)cc1	ZINC000085409765	559056888	/nfs/dbraw/zinc/05/68/88/559056888.db2.gz	UXBBMBRRHGIXEW-MRXNPFEDSA-N	-1	1	411.508	4.054	40	30		HIEBMM
CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409765	559056889	/nfs/dbraw/zinc/05/68/89/559056889.db2.gz	UXBBMBRRHGIXEW-MRXNPFEDSA-N	-1	1	411.508	4.054	40	30		HIEBMM
COc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(Br)c3)S2)cc1	ZINC000408765153	560629740	/nfs/dbraw/zinc/62/97/40/560629740.db2.gz	KKDCXCSNSMQCDR-DHDCSXOGSA-N	-1	1	405.273	4.055	40	30		HIEBMM
CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1[O-]	ZINC000408919403	560654630	/nfs/dbraw/zinc/65/46/30/560654630.db2.gz	XLTVTMJTWWUXJH-UFWORHAWSA-N	-1	1	410.211	4.228	40	30		HIEBMM
O=C(NC(=O)c1ccccc1F)Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000001580162	557273808	/nfs/dbraw/zinc/27/38/08/557273808.db2.gz	VSFIAMJSQYKZLT-UHFFFAOYSA-N	-1	1	424.272	4.100	40	30		HIEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1	ZINC000225713776	559272240	/nfs/dbraw/zinc/27/22/40/559272240.db2.gz	LESUIDBAEQZRIA-UHFFFAOYSA-N	-1	1	404.513	4.010	40	30		HIEBMM
C=CCOc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1	ZINC000010365738	569344206	/nfs/dbraw/zinc/34/42/06/569344206.db2.gz	JHDLKGIKZNSOME-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
O=C([O-])c1ccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)o1	ZINC000408541386	557369728	/nfs/dbraw/zinc/36/97/28/557369728.db2.gz	CMTUQHPABFWOHL-SSDVNMTOSA-N	-1	1	404.382	4.335	40	30		HIEBMM
Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccc(CC(=O)[O-])cc1	ZINC000408645622	557614828	/nfs/dbraw/zinc/61/48/28/557614828.db2.gz	AEOMPZHVDZCHGP-ZVHZXABRSA-N	-1	1	401.470	4.054	40	30		HIEBMM
Cc1cc(C=[NH+][N-]c2nc3ccccc3n2C)c(C)n1-c1ccc(CC(=O)[O-])cc1	ZINC000408645622	557614833	/nfs/dbraw/zinc/61/48/33/557614833.db2.gz	AEOMPZHVDZCHGP-ZVHZXABRSA-N	-1	1	401.470	4.054	40	30		HIEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1	ZINC000225631526	559272084	/nfs/dbraw/zinc/27/20/84/559272084.db2.gz	FDUPKHMVIFAJHX-UHFFFAOYSA-N	-1	1	420.556	4.369	40	30		HIEBMM
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc([O-])c(Br)c1	ZINC000409401674	560720883	/nfs/dbraw/zinc/72/08/83/560720883.db2.gz	DZNCWAWNPYDLKA-UHFFFAOYSA-N	-1	1	420.266	4.414	40	30		HIEBMM
O=C1C=C/C(=C(/c2ccc(O)c(Cl)c2)c2ccccc2S(=O)(=O)[O-])C=C1Cl	ZINC000016448889	569051720	/nfs/dbraw/zinc/05/17/20/569051720.db2.gz	QXTPRQZMDKBTAI-XDHOZWIPSA-N	-1	1	423.273	4.356	40	30	in-vitro	HIEBMM
CC(C)c1ccc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N/C2CC2)cc1	ZINC000102960975	569042290	/nfs/dbraw/zinc/04/22/90/569042290.db2.gz	AJCBUPHAEPPBGH-IQXCXKBSSA-N	-1	1	420.538	4.090	40	30		HIEBMM
CC(C)c1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820006	558290419	/nfs/dbraw/zinc/29/04/19/558290419.db2.gz	QORZKVWFPXIVRD-HXUWFJFHSA-N	-1	1	418.541	4.448	40	30		HIEBMM
CCOC(=O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)=C(C)[O-]	ZINC000004451079	560607008	/nfs/dbraw/zinc/60/70/08/560607008.db2.gz	GSXVHNDGFWEXGG-MRXNPFEDSA-N	-1	1	408.401	4.252	40	30		HIEBMM
COC(=O)c1ccc(Cl)c(/N=C/c2ccc([O-])c(I)c2)c1	ZINC000408904661	560651800	/nfs/dbraw/zinc/65/18/00/560651800.db2.gz	MTOKSFXNCUMFCQ-QGMBQPNBSA-N	-1	1	415.614	4.187	40	30		HIEBMM
COC(=O)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1Cl	ZINC000408963534	560658753	/nfs/dbraw/zinc/65/87/53/560658753.db2.gz	OHRIMIKKDNHFTB-QGMBQPNBSA-N	-1	1	415.614	4.187	40	30		HIEBMM
O=[N+]([O-])c1cccc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-]	ZINC000038162392	569362590	/nfs/dbraw/zinc/36/25/90/569362590.db2.gz	SGRGNHSOJLTXFU-OMCISZLKSA-N	-1	1	416.025	4.282	40	30		HIEBMM
C=CCOc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1	ZINC000010329571	557860389	/nfs/dbraw/zinc/86/03/89/557860389.db2.gz	XWUQRLXDKCYLMX-UHFFFAOYSA-N	-1	1	408.479	4.305	40	30		HIEBMM
Cc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc([O-])ccc23)=N\NC(C)(C)C)cc1C	ZINC000017216593	558825952	/nfs/dbraw/zinc/82/59/52/558825952.db2.gz	JALQXZMZIVLIJV-QOMWVZHYSA-N	-1	1	421.497	4.041	40	30		HIEBMM
COc1ccc(/C(=N\[O-])[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	ZINC000104291210	559159967	/nfs/dbraw/zinc/15/99/67/559159967.db2.gz	FBWAFBVOCIGTGV-BGWGKYIPSA-N	-1	1	403.434	4.369	40	30		HIEBMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccs2)cc1	ZINC000005920720	560628681	/nfs/dbraw/zinc/62/86/81/560628681.db2.gz	FOLATDPCHZYAIB-SFHVURJKSA-N	-1	1	423.446	4.301	40	30		HIEBMM
CCOC(=O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)=C(C)[O-]	ZINC000004451081	558592331	/nfs/dbraw/zinc/59/23/31/558592331.db2.gz	GSXVHNDGFWEXGG-INIZCTEOSA-N	-1	1	408.401	4.252	40	30		HIEBMM
Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1	ZINC000223937008	568563575	/nfs/dbraw/zinc/56/35/75/568563575.db2.gz	GOGMAQISOXWEAD-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM
COc1cc(Br)cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c1[O-]	ZINC000408809051	571310715	/nfs/dbraw/zinc/31/07/15/571310715.db2.gz	HLTIZXIUMXTHKL-UHFFFAOYSA-N	-1	1	410.271	4.655	40	30		HIEBMM
CC(C)(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(OCC(=O)[O-])c2)cc1	ZINC000028352181	519008651	/nfs/dbraw/zinc/00/86/51/519008651.db2.gz	QXEXDXKAAURLOF-UUYOSTAYSA-N	-1	1	410.499	4.251	40	30		HIEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)[N-]C(=O)NNc1ccc(Cl)cc1	ZINC000001857851	557292416	/nfs/dbraw/zinc/29/24/16/557292416.db2.gz	RAWBSQZNHZUTEQ-UHFFFAOYSA-N	-1	1	420.343	4.243	40	30		HIEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C([O-])NNc1ccc(Cl)cc1	ZINC000001857851	557292418	/nfs/dbraw/zinc/29/24/18/557292418.db2.gz	RAWBSQZNHZUTEQ-UHFFFAOYSA-N	-1	1	420.343	4.243	40	30		HIEBMM
CSc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000019820022	558290369	/nfs/dbraw/zinc/29/03/69/558290369.db2.gz	FGLOVEKUEXLUKN-SFHVURJKSA-N	-1	1	422.554	4.047	40	30		HIEBMM
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000016310604	558785330	/nfs/dbraw/zinc/78/53/30/558785330.db2.gz	PBJXQBWHPFNLPH-BKUYFWCQSA-N	-1	1	411.439	4.160	40	30		HIEBMM
O=[N+]([O-])c1cc(/N=C/c2ccc([O-])c(I)c2)ccc1Cl	ZINC000408962376	560658418	/nfs/dbraw/zinc/65/84/18/560658418.db2.gz	HWBKWRVENIQIKP-FRKPEAEDSA-N	-1	1	402.575	4.309	40	30		HIEBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1	ZINC000408543909	569385852	/nfs/dbraw/zinc/38/58/52/569385852.db2.gz	QPEQDOLLJDUWLV-GFCCVEGCSA-N	-1	1	416.572	4.306	40	30		HIEBMM
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)[N-]C2=O)cc1Br	ZINC000033493231	526456264	/nfs/dbraw/zinc/45/62/64/526456264.db2.gz	HTMBEOWUVUPUSS-GXDHUFHOSA-N	-1	1	421.345	4.412	40	30		HIEBMM
Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)n1	ZINC000004623837	557573732	/nfs/dbraw/zinc/57/37/32/557573732.db2.gz	XZDMQSHRDJVPFI-HXUWFJFHSA-N	-1	1	415.405	4.081	40	30		HIEBMM
COc1ccc(/C(=N\[O-])[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1	ZINC000104291215	559159984	/nfs/dbraw/zinc/15/99/84/559159984.db2.gz	FBWAFBVOCIGTGV-RFZHNHFISA-N	-1	1	403.434	4.369	40	30		HIEBMM
CC/N=C1\S/C(=C\c2cc(OC)c([O-])c(Cl)c2Br)C(=O)N1CC	ZINC000408855114	560647783	/nfs/dbraw/zinc/64/77/83/560647783.db2.gz	CCNBAAMYYJNQOB-OHPBUGIHSA-N	-1	1	419.728	4.129	40	30		HIEBMM
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000010314697	560767399	/nfs/dbraw/zinc/76/73/99/560767399.db2.gz	QFBOKRJOCZRJSA-UHFFFAOYSA-N	-1	1	405.479	4.114	40	30		HIEBMM