smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1/C(=C\C=C\c2ccco2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000005371602	440953105	/nfs/dbraw/zinc/95/31/05/440953105.db2.gz	GDMOTXCRNSOMBD-MZCGDCDISA-N	-1	0	345.423	1.925	40	10		EDCBRM
O=C1/C(=C/c2ccccn2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000005520143	440958289	/nfs/dbraw/zinc/95/82/89/440958289.db2.gz	PMVJXTXBPXBYHD-CLFYSBASSA-N	-1	0	330.412	1.171	40	10		EDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)N1	ZINC000408826749	447679760	/nfs/dbraw/zinc/67/97/60/447679760.db2.gz	CVJHWJOWRGEBCJ-UHFFFAOYSA-N	-1	0	345.242	1.743	40	10		EDCBRM
Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(O)cc1	ZINC000408997617	447681631	/nfs/dbraw/zinc/68/16/31/447681631.db2.gz	SAXRYELUWRQBRW-DHDCSXOGSA-N	-1	0	339.351	1.891	40	10		EDCBRM
O=C([O-])[C@H]1CC(c2ccccc2)=NN1/C=C1\SC(=S)NC1=O	ZINC000256027883	244066761	/nfs/dbraw/zinc/06/67/61/244066761.db2.gz	HYQCCICNCXPUNR-PAKSIRSJSA-N	-1	0	333.394	1.539	40	10		EDCBRM
Cc1n[nH]c(C)c1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000408758187	447681007	/nfs/dbraw/zinc/68/10/07/447681007.db2.gz	WPEJSPBOXFJAHG-XYOKQWHBSA-N	-1	0	325.328	1.605	40	10		EDCBRM
O=C([O-])[C@H](CO)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S	ZINC000005374186	440952492	/nfs/dbraw/zinc/95/24/92/440952492.db2.gz	NJOAEFFRJVLQFL-QFQXNISHSA-N	-1	0	343.813	1.987	40	10		EDCBRM
CSc1ncc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cn1	ZINC000015303464	441199963	/nfs/dbraw/zinc/19/99/63/441199963.db2.gz	DLLNCBVDNCKVLS-WZUFQYTHSA-N	-1	0	344.352	1.454	40	10		EDCBRM
NC(=O)COc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1	ZINC000107579449	441420473	/nfs/dbraw/zinc/42/04/73/441420473.db2.gz	QLTBZMDGIYQYGC-GDNBJRDFSA-N	-1	0	337.335	1.012	40	10		EDCBRM
CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2[O-])C(=O)N(CC)C1=S	ZINC000016681450	441230833	/nfs/dbraw/zinc/23/08/33/441230833.db2.gz	ZJLSXIZMGUHSCA-UHFFFAOYSA-N	-1	0	349.368	1.679	40	10		EDCBRM
O=C([O-])[C@H](CO)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	ZINC000005374165	304171315	/nfs/dbraw/zinc/17/13/15/304171315.db2.gz	LVCSLDUTOZVCKX-QFQXNISHSA-N	-1	0	327.358	1.472	40	10		EDCBRM
Cc1cc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(C)C3=O)sc2cc1C	ZINC000408528093	447677114	/nfs/dbraw/zinc/67/71/14/447677114.db2.gz	FDWVQQVCAUYGFH-RMKNXTFCSA-N	-1	0	330.369	1.917	40	10		EDCBRM
CC(=O)Oc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1	ZINC000409335106	447683284	/nfs/dbraw/zinc/68/32/84/447683284.db2.gz	YUPWCMSDBGFJLZ-WDZFZDKYSA-N	-1	0	337.378	1.898	40	10		EDCBRM
CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)o1	ZINC000409391696	447683533	/nfs/dbraw/zinc/68/35/33/447683533.db2.gz	JMWFGRKHVUOFSM-FMIVXFBMSA-N	-1	0	326.312	1.407	40	10		EDCBRM
CNC=C1C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O	ZINC000006796656	289789326	/nfs/dbraw/zinc/78/93/26/289789326.db2.gz	ZUKWPSLHTZNAJQ-TWGQIWQCSA-N	-1	0	338.161	1.444	40	10		EDCBRM
O=C1/C(=C/c2ccncc2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000005520150	440958374	/nfs/dbraw/zinc/95/83/74/440958374.db2.gz	HBHHXTGZYXZJOL-CLFYSBASSA-N	-1	0	330.412	1.171	40	10		EDCBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccco1	ZINC000408956912	447682043	/nfs/dbraw/zinc/68/20/43/447682043.db2.gz	ZFUATVNDNKUMJD-YRNVUSSQSA-N	-1	0	326.264	1.675	40	10		EDCBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc1O	ZINC000409392447	447683377	/nfs/dbraw/zinc/68/33/77/447683377.db2.gz	MQPYVIMPQUCZDA-XYOKQWHBSA-N	-1	0	339.307	1.462	40	10		EDCBRM
CCN(CC)C(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(C)C2=O)cc1	ZINC000408533545	250303325	/nfs/dbraw/zinc/30/33/25/250303325.db2.gz	SXRRVZHFDFTMHK-JLHYYAGUSA-N	-1	0	344.371	1.173	40	10		EDCBRM
COc1cc(N2CCCC2)c(OC)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000409100123	250309495	/nfs/dbraw/zinc/30/94/95/250309495.db2.gz	PYGQSWXMWVDVOC-UHFFFAOYSA-N	-1	0	345.355	1.053	40	10		EDCBRM
O=C1c2cc(S(=O)(=O)[O-])ccc2C(=O)c2c1cccc2[N+](=O)[O-]	ZINC000004428916	440918865	/nfs/dbraw/zinc/91/88/65/440918865.db2.gz	CAOPOEWNJFGVEK-UHFFFAOYSA-N	-1	0	333.277	1.617	40	10		EDCBRM
O=C([O-])[C@@H](CO)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	ZINC000005374168	304094195	/nfs/dbraw/zinc/09/41/95/304094195.db2.gz	LVCSLDUTOZVCKX-JRZFIGEHSA-N	-1	0	327.358	1.472	40	10		EDCBRM
O=C1/C(=C/c2cccc(F)c2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000005371772	440952986	/nfs/dbraw/zinc/95/29/86/440952986.db2.gz	GLCRRKKWSXECLG-YFHOEESVSA-N	-1	0	347.414	1.915	40	10		EDCBRM
CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2[O-])C(=O)N(CC)C1=S	ZINC000016681457	441230898	/nfs/dbraw/zinc/23/08/98/441230898.db2.gz	XVNZSSYRFOEISK-UHFFFAOYSA-N	-1	0	349.368	1.679	40	10		EDCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(C)C1=O	ZINC000408917103	447681066	/nfs/dbraw/zinc/68/10/66/447681066.db2.gz	MRHQUAZJAZUCPA-XYOKQWHBSA-N	-1	0	342.380	1.143	40	10		EDCBRM
COCCN1C(=O)/C(=C\c2ccccc2C(=O)[O-])C(C(=O)OC)=C1C	ZINC000408787586	257888422	/nfs/dbraw/zinc/88/84/22/257888422.db2.gz	CDGZJVPEEBWFIF-UVTDQMKNSA-N	-1	0	345.351	1.704	40	10		EDCBRM
Cc1n[nH]c(C)c1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000408756746	257889420	/nfs/dbraw/zinc/88/94/20/257889420.db2.gz	JFLRIISGKROVEM-MDWZMJQESA-N	-1	0	339.355	1.914	40	10		EDCBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1C1(O)C(=O)c2ccccc2C1=O	ZINC000008782683	281701846	/nfs/dbraw/zinc/70/18/46/281701846.db2.gz	OOTZBOKPGAQKQT-HNNXBMFYSA-N	-1	0	334.331	1.836	40	10		EDCBRM
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])cc2[N+](=O)[O-]	ZINC000004783162	304721908	/nfs/dbraw/zinc/72/19/08/304721908.db2.gz	DZPXZKACGZNZQZ-UHFFFAOYSA-N	-1	0	333.277	1.617	40	10		EDCBRM
COc1cc(Br)cc([C@@H]2N[C@@H](C(=O)[O-])CS2)c1O	ZINC000033486977	441595148	/nfs/dbraw/zinc/59/51/48/441595148.db2.gz	JYCPRAFSYOAQHG-GMSGAONNSA-N	-1	0	334.191	1.952	40	10		EDCBRM
O=C([O-])CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409132155	250309528	/nfs/dbraw/zinc/30/95/28/250309528.db2.gz	OYPIRTNFGFFKOO-UKTHLTGXSA-N	-1	0	348.380	1.644	40	10		EDCBRM
COc1cc2c(cc1/C=C1/C(=O)[N-]N(c3ccccc3)C1=O)OCO2	ZINC000107691441	441425896	/nfs/dbraw/zinc/42/58/96/441425896.db2.gz	VJRLAOBTJMXIFV-QPEQYQDCSA-N	-1	0	338.319	1.885	40	10		EDCBRM
NC(=O)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000002545851	303259292	/nfs/dbraw/zinc/25/92/92/303259292.db2.gz	CSMABVWWLOCHGO-WPVMNKCKSA-N	-1	0	336.394	1.216	40	10		EDCBRM
O=C([O-])[C@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@@H]2C=CC[C@@H]21	ZINC000000444481	304209157	/nfs/dbraw/zinc/20/91/57/304209157.db2.gz	BAFWMUGYCDOMKF-RBOXIYTFSA-N	-1	0	328.368	1.697	40	10		EDCBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O	ZINC000004935007	440931352	/nfs/dbraw/zinc/93/13/52/440931352.db2.gz	LQRDGXZDIAUWPK-XYOKQWHBSA-N	-1	0	333.319	1.403	40	10		EDCBRM
COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1O	ZINC000003044210	209957404	/nfs/dbraw/zinc/95/74/04/209957404.db2.gz	PQRRLGSTFNAABF-BJMVGYQFSA-N	-1	0	325.367	1.687	40	10		EDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1F	ZINC000408547106	250304649	/nfs/dbraw/zinc/30/46/49/250304649.db2.gz	XNUBOFOGJIEEIG-FLIBITNWSA-N	-1	0	329.287	1.993	40	10		EDCBRM
O=C(CS(=O)(=O)[O-])Nc1cccc2c1C(=O)c1ccccc1C2=O	ZINC000004713539	303635592	/nfs/dbraw/zinc/63/55/92/303635592.db2.gz	XYKJODSOYCCYNW-UHFFFAOYSA-N	-1	0	345.332	1.288	40	10		EDCBRM
COc1ccc(N(CC(=O)[O-])CC(=O)NC[C@H]2C[C@H]3C=C[C@@H]2C3)cc1	ZINC000231918693	242273623	/nfs/dbraw/zinc/27/36/23/242273623.db2.gz	HDRVLHDKWVKSLS-RRFJBIMHSA-N	-1	0	344.411	1.915	40	10		EDCBRM
CC(C)(C)N1C(=O)[N-]C(=O)C(=CNCCOc2ccccc2)C1=O	ZINC000006762041	441013093	/nfs/dbraw/zinc/01/30/93/441013093.db2.gz	JEWPEFPAQUOGMT-ACCUITESSA-N	-1	0	331.372	1.416	40	10		EDCBRM
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000005546921	440958552	/nfs/dbraw/zinc/95/85/52/440958552.db2.gz	IBRPJXOMSRNZKB-GHXNOFRVSA-N	-1	0	340.339	1.192	40	10		EDCBRM
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccco3)C2=O)cc1	ZINC000005673028	440965274	/nfs/dbraw/zinc/96/52/74/440965274.db2.gz	JAJDPWCBFFQFOP-UVTDQMKNSA-N	-1	0	326.308	1.918	40	10		EDCBRM
COc1cccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1	ZINC000409372972	447683111	/nfs/dbraw/zinc/68/31/11/447683111.db2.gz	OPPASYZUNQXOIY-NTEUORMPSA-N	-1	0	326.308	1.950	40	10		EDCBRM
Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CN)C2=O)cc1C	ZINC000008300827	301068995	/nfs/dbraw/zinc/06/89/95/301068995.db2.gz	NVJIERRBBXKLMQ-YVMONPNESA-N	-1	0	338.161	1.491	40	10		EDCBRM
Cc1cc(N2CCCC2)c(F)cc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408594965	250306805	/nfs/dbraw/zinc/30/68/05/250306805.db2.gz	VDAJERJUYLZNLG-MDWZMJQESA-N	-1	0	347.346	1.712	40	10		EDCBRM
Cc1ccnc(Sc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)n1	ZINC000409274733	250309364	/nfs/dbraw/zinc/30/93/64/250309364.db2.gz	XDXUWMRJOWIMNG-UHFFFAOYSA-N	-1	0	330.325	1.279	40	10		EDCBRM
O=C([O-])[C@@H](CO)N1C(=O)/C(=C/c2ccccc2F)SC1=S	ZINC000005374126	440952588	/nfs/dbraw/zinc/95/25/88/440952588.db2.gz	ATLBPMVIGHDPOS-JRZFIGEHSA-N	-1	0	327.358	1.472	40	10		EDCBRM
O=S(=O)(NCCc1c[nH]cn1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000005728808	440966957	/nfs/dbraw/zinc/96/69/57/440966957.db2.gz	ZARKUULIGXOCEA-UHFFFAOYSA-N	-1	0	336.200	1.943	40	10		EDCBRM
Cc1cc(C)nc(Sc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)n1	ZINC000409147631	250308409	/nfs/dbraw/zinc/30/84/09/250308409.db2.gz	YXZHNPSVLZCZJW-UHFFFAOYSA-N	-1	0	344.352	1.587	40	10		EDCBRM
CCN1C(=O)C(=Cc2ccc(C(=O)[O-])cc2)C(=O)N(CC)C1=S	ZINC000005905016	279247446	/nfs/dbraw/zinc/24/74/46/279247446.db2.gz	XPKRKXUIZVRABO-UHFFFAOYSA-N	-1	0	332.381	1.764	40	10		EDCBRM
COc1ccccc1/C=C1\SC(=S)N([C@@H](CO)C(=O)[O-])C1=O	ZINC000005373569	440953032	/nfs/dbraw/zinc/95/30/32/440953032.db2.gz	AMGKYIWYVPKHMU-ISAHRAOESA-N	-1	0	339.394	1.342	40	10		EDCBRM
Cc1ccc(C2=NN(C=C3SC(=S)NC3=O)[C@@H](C(=O)[O-])C2)cc1	ZINC000256028136	244067318	/nfs/dbraw/zinc/06/73/18/244067318.db2.gz	VHWKRVNWQAENAG-HBZGRHIISA-N	-1	0	347.421	1.847	40	10		EDCBRM
CCc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)[O-])C2=O)cc1	ZINC000005373529	440952567	/nfs/dbraw/zinc/95/25/67/440952567.db2.gz	IJKDBYOZWNOADC-HBZGRHIISA-N	-1	0	337.422	1.896	40	10		EDCBRM
O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1ccco1	ZINC000408762759	447679932	/nfs/dbraw/zinc/67/99/32/447679932.db2.gz	MCGUORQCACKVOU-UHFFFAOYSA-N	-1	0	326.264	1.248	40	10		EDCBRM
O=C([O-])C1=Nc2nc(C(F)(F)F)nn2[C@@H](c2ccccc2O)C1	ZINC000102335920	304036182	/nfs/dbraw/zinc/03/61/82/304036182.db2.gz	GPRHXPLGQSSDDO-MRVPVSSYSA-N	-1	0	326.234	1.986	40	10		EDCBRM
Cc1cc(N2CCCCC2)ccc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408590189	250305358	/nfs/dbraw/zinc/30/53/58/250305358.db2.gz	GRDSDHYUHMLTBN-XNTDXEJSSA-N	-1	0	343.383	1.963	40	10		EDCBRM
CN1C(=O)[N-]C(=O)C(=CNNc2cc(Cl)ccc2Cl)C1=O	ZINC000408534323	250302718	/nfs/dbraw/zinc/30/27/18/250302718.db2.gz	QHVVZASWYHKPRA-FNORWQNLSA-N	-1	0	329.143	1.502	40	10		EDCBRM
CN1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])CC1	ZINC000019882079	290051594	/nfs/dbraw/zinc/05/15/94/290051594.db2.gz	BEJJFTHIWQNPCA-UHFFFAOYSA-N	-1	0	325.217	1.635	40	10		EDCBRM
C[C@@]1(O)CC(=O)c2c(cc([O-])c3c2C(=O)c2cccc(O)c2C3=O)C1	ZINC000006032158	440978172	/nfs/dbraw/zinc/97/81/72/440978172.db2.gz	JJOLHRYZQSDLSA-IBGZPJMESA-N	-1	0	338.315	1.753	40	10	biogenic,in-vitro	EDCBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O	ZINC000408587780	250305122	/nfs/dbraw/zinc/30/51/22/250305122.db2.gz	AFRQFHPFQYWUJV-UKTHLTGXSA-N	-1	0	347.346	1.793	40	10		EDCBRM
O=C1/C(=C/c2cccc(O)c2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000005551794	210485960	/nfs/dbraw/zinc/48/59/60/210485960.db2.gz	VIWFQMLNWMVYBB-YFHOEESVSA-N	-1	0	345.423	1.481	40	10		EDCBRM
CC(=O)Oc1cccc2c1C(=O)c1c(O)cc(C(=O)[O-])cc1C2=O	ZINC000034053106	278222921	/nfs/dbraw/zinc/22/29/21/278222921.db2.gz	YBGHQNHYFJYUHT-UHFFFAOYSA-N	-1	0	326.260	1.791	40	10	in-vitro	EDCBRM
CN(C)c1oc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000059105222	441227162	/nfs/dbraw/zinc/22/71/62/441227162.db2.gz	YDCZEPIODKBRPC-UHFFFAOYSA-N	-1	0	328.122	1.698	40	10		EDCBRM
CCN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000111398013	220149881	/nfs/dbraw/zinc/14/98/81/220149881.db2.gz	QGVPJCPOTBNOCZ-SNXNNQDSSA-N	-1	0	330.456	1.725	40	10		EDCBRM
O=C([O-])[C@H](CO)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S	ZINC000005374150	440953123	/nfs/dbraw/zinc/95/31/23/440953123.db2.gz	PPTXETCOLAMKRL-QFQXNISHSA-N	-1	0	327.358	1.472	40	10		EDCBRM
NC(=O)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000002545849	303255479	/nfs/dbraw/zinc/25/54/79/303255479.db2.gz	CSMABVWWLOCHGO-LKJZUNMESA-N	-1	0	336.394	1.216	40	10		EDCBRM
CCOc1cc(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000408867113	447680950	/nfs/dbraw/zinc/68/09/50/447680950.db2.gz	IUXDYSUZDAHTDG-UHFFFAOYSA-N	-1	0	339.145	1.597	40	10		EDCBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccccn1	ZINC000408594611	250306726	/nfs/dbraw/zinc/30/67/26/250306726.db2.gz	UHVZUQXYJAEYQD-MDWZMJQESA-N	-1	0	340.339	1.466	40	10		EDCBRM
COc1cc(Br)cc([C@H]2N[C@H](C(=O)[O-])CS2)c1O	ZINC000033486980	441595211	/nfs/dbraw/zinc/59/52/11/441595211.db2.gz	JYCPRAFSYOAQHG-XVKPBYJWSA-N	-1	0	334.191	1.952	40	10		EDCBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2F)C1=O	ZINC000408589017	250304829	/nfs/dbraw/zinc/30/48/29/250304829.db2.gz	CRECMAOFOBTBQA-NTUHNPAUSA-N	-1	0	333.319	1.403	40	10		EDCBRM
Cc1nn(-c2ccc(C)cc2)c(C)c1/C=C1\C(=O)[N-]C(=O)N(C)C1=O	ZINC000408757750	257888685	/nfs/dbraw/zinc/88/86/85/257888685.db2.gz	QKUSTISRKBUCBL-OQLLNIDSSA-N	-1	0	338.367	1.889	40	10		EDCBRM
O=C([O-])C1=Nc2nc(C(F)(F)F)nn2[C@H](c2ccccc2O)C1	ZINC000102335916	304035809	/nfs/dbraw/zinc/03/58/09/304035809.db2.gz	GPRHXPLGQSSDDO-QMMMGPOBSA-N	-1	0	326.234	1.986	40	10		EDCBRM
CCN(CC)c1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(OC)c1	ZINC000408590417	250304888	/nfs/dbraw/zinc/30/48/88/250304888.db2.gz	GSUVWJOLEIBHCW-MDWZMJQESA-N	-1	0	347.371	1.519	40	10		EDCBRM
COc1ccc2ccc(OC)c(C=C3C(=O)[N-]C(=O)NC3=O)c2c1	ZINC000409007088	447681203	/nfs/dbraw/zinc/68/12/03/447681203.db2.gz	MVHZJVFOOBLLDZ-UHFFFAOYSA-N	-1	0	326.308	1.606	40	10		EDCBRM
O=C1OCc2cc(-c3ccc(C=C4C(=O)[N-]C(=O)NC4=O)o3)ccc21	ZINC000006527267	440995919	/nfs/dbraw/zinc/99/59/19/440995919.db2.gz	NSCRDTDYRKIJTP-UHFFFAOYSA-N	-1	0	338.275	1.366	40	10		EDCBRM
COc1ccc(N(CC(=O)[O-])CC(=O)NC[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1	ZINC000231918697	242273864	/nfs/dbraw/zinc/27/38/64/242273864.db2.gz	HDRVLHDKWVKSLS-ZNMIVQPWSA-N	-1	0	344.411	1.915	40	10		EDCBRM
CCNC=C1C(=O)[N-]C(=S)N(c2ccc(F)c(Cl)c2)C1=O	ZINC000408551149	276145350	/nfs/dbraw/zinc/14/53/50/276145350.db2.gz	LLPZKSLSWVETGH-VURMDHGXSA-N	-1	0	327.768	1.720	40	10		EDCBRM
CCN1CCS/C1=C/C=C1/SC(=S)N(CC(=O)[O-])C1=O	ZINC000002512568	209860813	/nfs/dbraw/zinc/86/08/13/209860813.db2.gz	QGVPJCPOTBNOCZ-BQYBEJQRSA-N	-1	0	330.456	1.725	40	10		EDCBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(N3CCOCC3)cc2)[nH]1	ZINC000005331332	440948862	/nfs/dbraw/zinc/94/88/62/440948862.db2.gz	PFDIVRLXNHSQJZ-ZZXKWVIFSA-N	-1	0	344.327	1.803	40	10		EDCBRM
O=C([O-])[C@@H](CO)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S	ZINC000005374187	210451527	/nfs/dbraw/zinc/45/15/27/210451527.db2.gz	NJOAEFFRJVLQFL-JRZFIGEHSA-N	-1	0	343.813	1.987	40	10		EDCBRM
Cc1cccc2c1NC(=O)/C2=C1\SC(=S)N([C@H](C)C(=O)[O-])C1=O	ZINC000001810454	302059684	/nfs/dbraw/zinc/05/96/84/302059684.db2.gz	HZBANZUPRUKHMU-BRSPZTEKSA-N	-1	0	348.405	1.992	40	10		EDCBRM
CCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000408814427	447680916	/nfs/dbraw/zinc/68/09/16/447680916.db2.gz	ZEGIAWQAZNLZRV-UHFFFAOYSA-N	-1	0	338.747	1.887	40	10		EDCBRM
Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)o1	ZINC000408953194	447681857	/nfs/dbraw/zinc/68/18/57/447681857.db2.gz	PAGUEZJMANBFIR-KPKJPENVSA-N	-1	0	340.291	1.983	40	10		EDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)N1	ZINC000006240422	440984540	/nfs/dbraw/zinc/98/45/40/440984540.db2.gz	VMLTZXHDCPIXND-UHFFFAOYSA-N	-1	0	340.089	1.107	40	10		EDCBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000033398386	441595181	/nfs/dbraw/zinc/59/51/81/441595181.db2.gz	BCGNRQQCLBFTFI-NTEUORMPSA-N	-1	0	326.308	1.950	40	10		EDCBRM
O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(O)c(O)c1	ZINC000408911701	447680601	/nfs/dbraw/zinc/68/06/01/447680601.db2.gz	CHIQZWTYDDTRFZ-WUXMJOGZSA-N	-1	0	342.282	1.903	40	10		EDCBRM
O=C([O-])[C@@H]1CC(c2ccccc2)=NN1/C=C1\SC(=S)NC1=O	ZINC000256027884	244066572	/nfs/dbraw/zinc/06/65/72/244066572.db2.gz	HYQCCICNCXPUNR-QBQSQJOESA-N	-1	0	333.394	1.539	40	10		EDCBRM
COc1ccccc1/C=C1\SC(=S)N([C@H](CO)C(=O)[O-])C1=O	ZINC000005373578	210450782	/nfs/dbraw/zinc/45/07/82/210450782.db2.gz	AMGKYIWYVPKHMU-NJQKBMNKSA-N	-1	0	339.394	1.342	40	10		EDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1	ZINC000409371820	447683676	/nfs/dbraw/zinc/68/36/76/447683676.db2.gz	IMBQQAOMCFQMME-UXBLZVDNSA-N	-1	0	331.240	1.443	40	10		EDCBRM
Cc1ccc(C2=NN(C=C3SC(=S)NC3=O)[C@H](C(=O)[O-])C2)cc1	ZINC000256028137	244067200	/nfs/dbraw/zinc/06/72/00/244067200.db2.gz	VHWKRVNWQAENAG-ZWIPKHHJSA-N	-1	0	347.421	1.847	40	10		EDCBRM
COc1ccccc1NC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O	ZINC000107902807	441433836	/nfs/dbraw/zinc/43/38/36/441433836.db2.gz	PQIHFRSOVFFQRZ-XFXZXTDPSA-N	-1	0	341.323	1.863	40	10		EDCBRM
COc1cc(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000408871766	447680219	/nfs/dbraw/zinc/68/02/19/447680219.db2.gz	XDTOAMPOJHPZPU-UHFFFAOYSA-N	-1	0	325.118	1.207	40	10		EDCBRM
COc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)NC3=O)c2C)cc1	ZINC000113833199	533209550	/nfs/dbraw/zinc/20/95/50/533209550.db2.gz	SOICTBYBVCGEJT-UHFFFAOYSA-N	-1	0	339.351	1.852	40	10		EDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1O	ZINC000408547074	250304439	/nfs/dbraw/zinc/30/44/39/250304439.db2.gz	OMWOAVDDKLKQKH-FLIBITNWSA-N	-1	0	327.296	1.560	40	10		EDCBRM
O=C([O-])[C@H](CO)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S	ZINC000005374261	304171158	/nfs/dbraw/zinc/17/11/58/304171158.db2.gz	JXAPEWNYYREQDN-JUTLINNMSA-N	-1	0	335.406	1.890	40	10		EDCBRM
CN(C)c1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1	ZINC000005680366	440964742	/nfs/dbraw/zinc/96/47/42/440964742.db2.gz	WBLRWQFVVHCCLM-KRXQYRFLSA-N	-1	0	328.368	1.119	40	10		EDCBRM
O=C([O-])C(=O)[C@H]1C(=O)C(O)=C(CCc2cccc3ccccc32)C1=O	ZINC000104141533	204098883	/nfs/dbraw/zinc/09/88/83/204098883.db2.gz	BDDHKPIFPIJFSV-UONOGXRCSA-N	-1	0	338.315	1.379	40	10		EDCBRM
[NH2+]=C1C=CC(=S(=O)([O-])Nc2c(C(=O)[O-])nc3ccccn32)C=C1	ZINC000409415847	447684421	/nfs/dbraw/zinc/68/44/21/447684421.db2.gz	OUBBHZPYSGEVSB-UHFFFAOYSA-N	-1	0	332.341	1.435	40	10		EDCBRM
Cn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408951899	447681706	/nfs/dbraw/zinc/68/17/06/447681706.db2.gz	KLBMNPIMUKSRKI-KPKJPENVSA-N	-1	0	339.307	1.420	40	10		EDCBRM
O=C([O-])[C@@H]1CC(c2cccs2)=NN1/C=C1\SC(=S)NC1=O	ZINC000256027904	244066316	/nfs/dbraw/zinc/06/63/16/244066316.db2.gz	JFACAXQFEQOQLE-VYVBZAQUSA-N	-1	0	339.423	1.600	40	10		EDCBRM
COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1O	ZINC000013343682	441157939	/nfs/dbraw/zinc/15/79/39/441157939.db2.gz	PQRRLGSTFNAABF-YHYXMXQVSA-N	-1	0	325.367	1.687	40	10		EDCBRM
Cc1nn(-c2ccc(C)cc2C)c(C)c1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408994660	447681784	/nfs/dbraw/zinc/68/17/84/447681784.db2.gz	HAGMYNHGHPEJFH-UHFFFAOYSA-N	-1	0	338.367	1.855	40	10		EDCBRM
O=C([O-])C1=Nc2nc(C(F)(F)F)nn2[C@H](c2ccc(O)c(O)c2)C1	ZINC000102335924	219195521	/nfs/dbraw/zinc/19/55/21/219195521.db2.gz	YHIYENLYACJVHF-ZETCQYMHSA-N	-1	0	342.233	1.692	40	10		EDCBRM