smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c([O-])c(C(F)F)ccc1C(=O)[O-]	ZINC000396158979	344632483	/nfs/dbraw/zinc/63/24/83/344632483.db2.gz	HUUGYZJDKWERID-UHFFFAOYSA-N	-2	0	213.139	1.900	10	30		BDEERL
Cc1c([S-])cc(C#N)cc1CC(=O)[O-]	ZINC000306752035	350971563	/nfs/dbraw/zinc/97/15/63/350971563.db2.gz	NWFSTHBVRRCOPX-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1c(F)cc([S-])cc1CC(=O)[O-]	ZINC000307098089	351478100	/nfs/dbraw/zinc/47/81/00/351478100.db2.gz	GHTHWIGPGIUQOF-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1c([O-])c(Cl)ccc1CC(=O)[O-]	ZINC000307268754	353065111	/nfs/dbraw/zinc/06/51/11/353065111.db2.gz	LFSVPLOLVQLUFG-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
Cc1ccc([S-])c(C#N)c1CC(=O)[O-]	ZINC000306621202	361230736	/nfs/dbraw/zinc/23/07/36/361230736.db2.gz	YYKKTYTZCYBQNN-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
COc1cc(CC(=O)[O-])cc([S-])c1C#N	ZINC000396135624	344613047	/nfs/dbraw/zinc/61/30/47/344613047.db2.gz	IZHAZQCJMQUXJB-UHFFFAOYSA-N	-2	0	223.253	1.483	10	30		BDEERL
N#Cc1cc([N+](=O)[O-])c([S-])cc1C(=O)[O-]	ZINC000396148152	344621476	/nfs/dbraw/zinc/62/14/76/344621476.db2.gz	GOUVKNAJHGAFIE-UHFFFAOYSA-N	-2	0	224.197	1.453	10	30		BDEERL
N#Cc1cc(C(=O)[O-])cc([S-])c1C=O	ZINC000307431743	345785993	/nfs/dbraw/zinc/78/59/93/345785993.db2.gz	XLSLYLAHCAXYLG-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1cc([S-])cc(F)c1CC(=O)[O-]	ZINC000306819692	351088388	/nfs/dbraw/zinc/08/83/88/351088388.db2.gz	LPFNPYWWGIFQEK-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1cc([S-])c(C=O)c(C(=O)[O-])c1	ZINC000307518287	352632770	/nfs/dbraw/zinc/63/27/70/352632770.db2.gz	UZVXAYVYJNHNNB-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
Cc1[n-]c(=O)c(C#N)c(C(=O)[O-])c1Cl	ZINC000409441251	369979559	/nfs/dbraw/zinc/97/95/59/369979559.db2.gz	OIZNIKDBORRJKM-UHFFFAOYSA-N	-2	0	212.592	1.319	10	30		BDEERL
COc1cc([S-])c(C#N)cc1C(=O)[O-]	ZINC000307105069	372084850	/nfs/dbraw/zinc/08/48/50/372084850.db2.gz	IJOQSICJUWXNRV-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c(C=O)c1[S-]	ZINC000396133789	344612245	/nfs/dbraw/zinc/61/22/45/344612245.db2.gz	AZLKFZOEYHAYHF-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
COc1cc([S-])cc(C#N)c1CC(=O)[O-]	ZINC000396135107	344612753	/nfs/dbraw/zinc/61/27/53/344612753.db2.gz	HCPGBLIDZPZAHD-UHFFFAOYSA-N	-2	0	223.253	1.483	10	30		BDEERL
Cc1c(C#N)ccc(CC(=O)[O-])c1[S-]	ZINC000306904818	351319502	/nfs/dbraw/zinc/31/95/02/351319502.db2.gz	VEKYPEHTCFYEKV-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
O=C([O-])/C=C/C(=O)c1cc(F)ccc1[O-]	ZINC000028580565	187255637	/nfs/dbraw/zinc/25/56/37/187255637.db2.gz	JBQBYXOFVKGSKI-ONEGZZNKSA-N	-2	0	210.160	1.355	10	30		BDEERL
N#Cc1c([S-])cc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000396161226	344633805	/nfs/dbraw/zinc/63/38/05/344633805.db2.gz	YWQJWQINSJTGEY-UHFFFAOYSA-N	-2	0	224.197	1.453	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c(C(F)(F)F)c1[O-]	ZINC000514276051	344911815	/nfs/dbraw/zinc/91/18/15/344911815.db2.gz	ULQUTOKMNGWHRP-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1cc([S-])c(C(=O)[O-])cc1C=O	ZINC000307179052	345134080	/nfs/dbraw/zinc/13/40/80/345134080.db2.gz	LENBTUGOVLBJQQ-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
Cc1ccc([S-])c(CC(=O)[O-])c1C#N	ZINC000306891206	351304801	/nfs/dbraw/zinc/30/48/01/351304801.db2.gz	AASQWPXXPYYWJQ-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])cc([S-])c1F	ZINC000306600048	360520979	/nfs/dbraw/zinc/52/09/79/360520979.db2.gz	INAJBLNWGUIUDY-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
CCCCCCC[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000725260088	541334434	/nfs/dbraw/zinc/33/44/34/541334434.db2.gz	NSNHDNIEDMHHNX-LLVKDONJSA-N	-2	0	232.276	1.637	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])c([O-])c(C(F)(F)F)c1	ZINC000575392005	386964939	/nfs/dbraw/zinc/96/49/39/386964939.db2.gz	KRTXFEFPUAYMID-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1cc([S-])c(CC(=O)[O-])cc1[N+](=O)[O-]	ZINC000396133698	344612154	/nfs/dbraw/zinc/61/21/54/344612154.db2.gz	AJYSJKPMHSZILO-UHFFFAOYSA-N	-2	0	238.224	1.382	10	30		BDEERL
N#Cc1ccc(C(=O)[O-])c(C(F)(F)F)c1[O-]	ZINC000396147620	344621059	/nfs/dbraw/zinc/62/10/59/344621059.db2.gz	FXZSFRPWKHEBMR-UHFFFAOYSA-N	-2	0	231.129	1.981	10	30		BDEERL
N#Cc1ccc([S-])c(C(=O)[O-])c1C=O	ZINC000307032369	351433150	/nfs/dbraw/zinc/43/31/50/351433150.db2.gz	RMHOQDGDOINBBX-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
COc1cc([S-])cc(C(=O)[O-])c1C#N	ZINC000307556459	352648241	/nfs/dbraw/zinc/64/82/41/352648241.db2.gz	JWGQZQHOKSQIJQ-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#Cc1c([O-])c(Br)ccc1C(=O)[O-]	ZINC000307562853	352650715	/nfs/dbraw/zinc/65/07/15/352650715.db2.gz	WHMCHRPXTWSZLS-UHFFFAOYSA-N	-2	0	242.028	1.725	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c(F)c1[S-]	ZINC000307525849	352634741	/nfs/dbraw/zinc/63/47/41/352634741.db2.gz	GQJCDMBNDBGOST-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c(C(F)F)c1[O-]	ZINC000396135867	359808557	/nfs/dbraw/zinc/80/85/57/359808557.db2.gz	JMYRAZYEGBRJIY-UHFFFAOYSA-N	-2	0	227.166	1.829	10	30		BDEERL
N#Cc1cc([S-])cc(CC(=O)[O-])c1F	ZINC000306604451	360531180	/nfs/dbraw/zinc/53/11/80/360531180.db2.gz	ODEMAOGXKCMSIB-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])c(F)cc1[S-]	ZINC000306598593	360518897	/nfs/dbraw/zinc/51/88/97/360518897.db2.gz	GIOLFBGPLIWACP-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
O=C([O-])/C=C/C(=O)c1cccc([O-])c1[N+](=O)[O-]	ZINC000036467953	383901584	/nfs/dbraw/zinc/90/15/84/383901584.db2.gz	SZTWXYIDDMYRFS-SNAWJCMRSA-N	-2	0	237.167	1.124	10	30	in-vitro	BDEERL
N#Cc1cc([O-])c(C(F)(F)F)c(CC(=O)[O-])c1	ZINC000575391990	386964866	/nfs/dbraw/zinc/96/48/66/386964866.db2.gz	JXPCDSICKUEWHT-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1cc(C=O)c([S-])cc1CC(=O)[O-]	ZINC000396169239	344630528	/nfs/dbraw/zinc/63/05/28/344630528.db2.gz	YISRICYMFGGZBW-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
Cc1cc(C#N)c(CC(=O)[O-])cc1[S-]	ZINC000306823472	351131496	/nfs/dbraw/zinc/13/14/96/351131496.db2.gz	SXGAJFTZLBUEMP-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1ccc(F)c([S-])c1CC(=O)[O-]	ZINC000307272367	351824867	/nfs/dbraw/zinc/82/48/67/351824867.db2.gz	UDJNPMRANBWXOF-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc(C(=O)[O-])c([S-])c1C=O	ZINC000307275083	351829123	/nfs/dbraw/zinc/82/91/23/351829123.db2.gz	QARVHKAGBPMTBZ-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1ccc([O-])c(Cl)c1CC(=O)[O-]	ZINC000307340876	352089675	/nfs/dbraw/zinc/08/96/75/352089675.db2.gz	UICCDVGTGOUQKP-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
COc1cc(C(=O)[O-])c(C#N)cc1[S-]	ZINC000307453118	352608289	/nfs/dbraw/zinc/60/82/89/352608289.db2.gz	ZLUINMCGNMOTBM-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#Cc1cc(C=O)c([S-])cc1C(=O)[O-]	ZINC000306556012	360429966	/nfs/dbraw/zinc/42/99/66/360429966.db2.gz	FRXYCPGVBWYAFK-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1c([S-])c(F)ccc1CC(=O)[O-]	ZINC000306603686	360531884	/nfs/dbraw/zinc/53/18/84/360531884.db2.gz	MTFGBSKXTGEHQO-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
O=C([O-])C(=O)C=C([O-])c1cccc([N+](=O)[O-])c1	ZINC000135665795	368419374	/nfs/dbraw/zinc/41/93/74/368419374.db2.gz	DBNMRWDKCSKCOM-VMPITWQZSA-N	-2	0	237.167	1.147	10	30		BDEERL
N#Cc1cc(C(=O)[O-])c(C=O)cc1[S-]	ZINC000306669914	362032434	/nfs/dbraw/zinc/03/24/34/362032434.db2.gz	BSSBZUXXKQJAMO-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c([S-])c1[N+](=O)[O-]	ZINC000396136217	344613708	/nfs/dbraw/zinc/61/37/08/344613708.db2.gz	LBDZEVIHSKPXGW-UHFFFAOYSA-N	-2	0	238.224	1.382	10	30		BDEERL
N#Cc1c(C=O)ccc([S-])c1CC(=O)[O-]	ZINC000396149992	344622818	/nfs/dbraw/zinc/62/28/18/344622818.db2.gz	ACXWSBJMPKEDJZ-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
COc1cc(C#N)c(C(=O)[O-])cc1[S-]	ZINC000307118474	344929414	/nfs/dbraw/zinc/92/94/14/344929414.db2.gz	WVULTEVSNLYYDU-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
Cc1c(C#N)cc(C(=O)[O-])c(C)c1C(=O)[O-]	ZINC000199680250	347435513	/nfs/dbraw/zinc/43/55/13/347435513.db2.gz	NVDLSHFAQMHQOE-UHFFFAOYSA-N	-2	0	219.196	1.572	10	30		BDEERL
N#Cc1c([S-])ccc(F)c1CC(=O)[O-]	ZINC000306721020	350887769	/nfs/dbraw/zinc/88/77/69/350887769.db2.gz	OAULEAPSURVTTK-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc([S-])c(F)c1CC(=O)[O-]	ZINC000307563757	352652769	/nfs/dbraw/zinc/65/27/69/352652769.db2.gz	XTQTWFJZWLFEJV-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1c(OC(F)F)ccc(O)c1CC(=O)[O-]	ZINC000575386399	386949628	/nfs/dbraw/zinc/94/96/28/386949628.db2.gz	UFCYCJSUKDSSLX-UHFFFAOYSA-N	-2	0	243.165	1.492	10	30		BDEERL
N#Cc1c(Cl)cc([O-])cc1CC(=O)[O-]	ZINC000307034715	351434326	/nfs/dbraw/zinc/43/43/26/351434326.db2.gz	TZNWSAPIMSVTSS-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
Cc1cc(CC(=O)[O-])c([S-])cc1C#N	ZINC000307093035	351474535	/nfs/dbraw/zinc/47/45/35/351474535.db2.gz	BZLJGELYDQPMQY-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
Cc1cc([S-])cc(CC(=O)[O-])c1C#N	ZINC000306613241	361080362	/nfs/dbraw/zinc/08/03/62/361080362.db2.gz	KJGOFKSWBIDJTJ-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
O=C([O-])/C=C\C(=O)c1cc(F)ccc1[O-]	ZINC000090713740	384070885	/nfs/dbraw/zinc/07/08/85/384070885.db2.gz	JBQBYXOFVKGSKI-ARJAWSKDSA-N	-2	0	210.160	1.355	10	30		BDEERL
C#CCON=c1[n-]c(Cl)c(C(=O)[O-])s1	ZINC000307491070	343935744	/nfs/dbraw/zinc/93/57/44/343935744.db2.gz	GFUMJMIITIZPRV-UHFFFAOYSA-N	-2	0	232.648	1.471	10	30		BDEERL
N#Cc1cc([N+](=O)[O-])c([S-])cc1CC(=O)[O-]	ZINC000396139829	344614990	/nfs/dbraw/zinc/61/49/90/344614990.db2.gz	VXPNMFDNDFCODR-UHFFFAOYSA-N	-2	0	238.224	1.382	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])c([O-])cc1Cl	ZINC000307022455	344694412	/nfs/dbraw/zinc/69/44/12/344694412.db2.gz	CLQFNRUVTDOVPO-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
N#Cc1c(CC(=O)[O-])ccc([O-])c1C(F)(F)F	ZINC000514276328	344911944	/nfs/dbraw/zinc/91/19/44/344911944.db2.gz	AUTNCVGCGSKAOY-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1c(F)ccc([S-])c1CC(=O)[O-]	ZINC000307023300	351427664	/nfs/dbraw/zinc/42/76/64/351427664.db2.gz	DYKUFFUNXZVZHH-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1c([S-])cc(C(=O)[O-])cc1C=O	ZINC000307018425	351424094	/nfs/dbraw/zinc/42/40/94/351424094.db2.gz	XBAAUYIMJPSJBM-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1cc([S-])c(F)cc1CC(=O)[O-]	ZINC000306930059	397955615	/nfs/dbraw/zinc/95/56/15/397955615.db2.gz	BKAAAPBOBHMQGX-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
COc1cc(C#N)cc([S-])c1C(=O)[O-]	ZINC000307452717	352606314	/nfs/dbraw/zinc/60/63/14/352606314.db2.gz	WNYPNMGXYNBALR-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#CC12CCC(CC1)[C@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000082294111	181031421	/nfs/dbraw/zinc/03/14/21/181031421.db2.gz	VMFBASVVKGCXRH-MZXPCGPCSA-N	-2	0	223.228	1.102	10	30		BDEERL
Cc1cc(C#N)cc([S-])c1CC(=O)[O-]	ZINC000306616839	361171543	/nfs/dbraw/zinc/17/15/43/361171543.db2.gz	PSFHJUKDOCQSQC-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1ccc([O-])c(CC(=O)[O-])c1C(F)(F)F	ZINC000575391702	386964295	/nfs/dbraw/zinc/96/42/95/386964295.db2.gz	GTGHOEGRLYHNID-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])cc([O-])c1C(F)(F)F	ZINC000575392410	386966270	/nfs/dbraw/zinc/96/62/70/386966270.db2.gz	ZFTDZUGFBQCVPL-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1ccc([O-])c(CC(=O)[O-])c1Cl	ZINC000307543154	352645270	/nfs/dbraw/zinc/64/52/70/352645270.db2.gz	DXNLSGMBPQJLIX-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
N#Cc1cc(F)cc(CC(=O)[O-])c1[S-]	ZINC000307621150	352691033	/nfs/dbraw/zinc/69/10/33/352691033.db2.gz	JVJKRBIEWVDLHN-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc([S-])c(C=O)c1C(=O)[O-]	ZINC000306606807	372045691	/nfs/dbraw/zinc/04/56/91/372045691.db2.gz	SEPQPAWGWIQSJY-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
C=CCONC(=O)Cc1ccccc1C(=O)[O-]	ZINC000387298540	968145178	/nfs/dbraw/zinc/14/51/78/968145178.db2.gz	JJXSPOOFUHSCQO-UHFFFAOYSA-N	-2	0	235.239	1.161	10	30		BDEERL
N#Cc1cc(C(F)(F)F)c([O-])cc1CC(=O)[O-]	ZINC000514275153	344911302	/nfs/dbraw/zinc/91/13/02/344911302.db2.gz	APHGHNALGAKQPN-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c([O-])c1C(F)(F)F	ZINC000514275936	344911830	/nfs/dbraw/zinc/91/18/30/344911830.db2.gz	HBTWQKDQMCSALX-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1ccc(Cl)c(CC(=O)[O-])c1[O-]	ZINC000307106472	344926940	/nfs/dbraw/zinc/92/69/40/344926940.db2.gz	JUSXEKQHHGAGCO-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
COc1cc(C#N)c([S-])cc1C(=O)[O-]	ZINC000306906456	351320589	/nfs/dbraw/zinc/32/05/89/351320589.db2.gz	ZFEWXYHOWVXZIC-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
COc1ccc(C(=O)[O-])c(C#N)c1[S-]	ZINC000307050981	351453102	/nfs/dbraw/zinc/45/31/02/351453102.db2.gz	MNKALRYJPXFVPS-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])cc([O-])c1Cl	ZINC000307141239	351499900	/nfs/dbraw/zinc/49/99/00/351499900.db2.gz	DAXDPRMJUYEKNZ-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
N#Cc1c([S-])cc(C=O)cc1C(=O)[O-]	ZINC000307450557	352603184	/nfs/dbraw/zinc/60/31/84/352603184.db2.gz	PQKHCPHKUVYPFB-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1cc([O-])c(Cl)c(CC(=O)[O-])c1	ZINC000307407200	352581969	/nfs/dbraw/zinc/58/19/69/352581969.db2.gz	NBWXCHIPFMZFRJ-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
Cc1c([S-])cc(CC(=O)[O-])cc1C#N	ZINC000306621792	344314260	/nfs/dbraw/zinc/31/42/60/344314260.db2.gz	ZWRCOITWGOVTTG-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
COc1cc([S-])c(C#N)c(C(=O)[O-])c1	ZINC000306721001	344417218	/nfs/dbraw/zinc/41/72/18/344417218.db2.gz	NZWDYXZUMJRXBE-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])cc(F)c1[S-]	ZINC000306641191	361750716	/nfs/dbraw/zinc/75/07/16/361750716.db2.gz	LLKLTAXJOHHXTJ-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
CC/C=C/C(=O)c1c(O)ccc(O)c1O	ZINC000223568076	350279571	/nfs/dbraw/zinc/27/95/71/350279571.db2.gz	KLVWCQBDUHHWEE-ONEGZZNKSA-N	-2	0	208.213	1.952	10	30		BDEERL
Cc1ccc(C#N)c([S-])c1CC(=O)[O-]	ZINC000306955489	351379947	/nfs/dbraw/zinc/37/99/47/351379947.db2.gz	AUVBBKIMUVSMEJ-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1ccc(Cl)c([O-])c1CC(=O)[O-]	ZINC000307041784	351443783	/nfs/dbraw/zinc/44/37/83/351443783.db2.gz	QJBHBTGEKJADCM-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
N#Cc1ccc(C=O)c(C(=O)[O-])c1[S-]	ZINC000307015356	351422700	/nfs/dbraw/zinc/42/27/00/351422700.db2.gz	UDJUFTMFTYICCD-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1c([S-])ccc(C(=O)[O-])c1C=O	ZINC000307645971	352737798	/nfs/dbraw/zinc/73/77/98/352737798.db2.gz	AUUAWJPJDFAJAE-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
CCCCCCC[C@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000725260102	541334637	/nfs/dbraw/zinc/33/46/37/541334637.db2.gz	NSNHDNIEDMHHNX-NSHDSACASA-N	-2	0	232.276	1.637	10	30		BDEERL
N#Cc1c(F)c([S-])ccc1CC(=O)[O-]	ZINC000306601554	372043043	/nfs/dbraw/zinc/04/30/43/372043043.db2.gz	JZRYWBMGGLXNFZ-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc(C(F)(F)F)c([O-])c1CC(=O)[O-]	ZINC000575391701	388596676	/nfs/dbraw/zinc/59/66/76/388596676.db2.gz	GPAFPLZFHLWVDM-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
O=C([O-])C(=O)/C=C/c1ccccc1C(=O)[O-]	ZINC000001529162	560180830	/nfs/dbraw/zinc/18/08/30/560180830.db2.gz	APKXMKWCGDBYNV-AATRIKPKSA-N	-2	0	220.180	1.052	10	30	in-vitro	BDEERL
COc1c([S-])ccc(C#N)c1C(=O)[O-]	ZINC000306943168	344563211	/nfs/dbraw/zinc/56/32/11/344563211.db2.gz	UZDVEFWWDBGYNM-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
N#Cc1cc(F)c(CC(=O)[O-])cc1[S-]	ZINC000306814324	351084186	/nfs/dbraw/zinc/08/41/86/351084186.db2.gz	AUXNXZUYUIAQRQ-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#CC12CCC(CC1)[C@H](C(=O)[O-])[C@H]2C(=O)[O-]	ZINC000082294113	181032071	/nfs/dbraw/zinc/03/20/71/181032071.db2.gz	VMFBASVVKGCXRH-XTOKUROSSA-N	-2	0	223.228	1.102	10	30		BDEERL
N#CC12CCC(CC1)[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-]	ZINC000082294112	181031726	/nfs/dbraw/zinc/03/17/26/181031726.db2.gz	VMFBASVVKGCXRH-YFHNAJJPSA-N	-2	0	223.228	1.102	10	30		BDEERL
N#Cc1cc(C(=O)[O-])c(-c2ccccc2)[n-]c1=O	ZINC000038418177	181085042	/nfs/dbraw/zinc/08/50/42/181085042.db2.gz	ZJVQTRSXBIWCRZ-UHFFFAOYSA-N	-2	0	240.218	1.612	10	30		BDEERL
N#Cc1ccc(C(=O)[O-])c(C=O)c1[S-]	ZINC000306603117	360529042	/nfs/dbraw/zinc/52/90/42/360529042.db2.gz	MGKMDFGMCKPIQI-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
CCCCc1c(C)c(C#N)c(=O)[n-]c1[O-]	ZINC000095934263	169018609	/nfs/dbraw/zinc/01/86/09/169018609.db2.gz	WUFBBTLJBYYRRM-UHFFFAOYSA-N	-2	0	206.245	1.603	10	30		BDEERL
Cc1cc(CC(=O)[O-])cc([S-])c1C#N	ZINC000307644693	385918289	/nfs/dbraw/zinc/91/82/89/385918289.db2.gz	VFGIGGNPDGXETH-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1c([O-])c(C(F)(F)F)ccc1CC(=O)[O-]	ZINC000575392020	386964997	/nfs/dbraw/zinc/96/49/97/386964997.db2.gz	LLKVZBDHIDFPHG-UHFFFAOYSA-N	-2	0	245.156	1.910	10	30		BDEERL
N#Cc1c(O)c(CC(=O)[O-])ccc1OC(F)F	ZINC000575386490	386949400	/nfs/dbraw/zinc/94/94/00/386949400.db2.gz	ULYZPLVUQTUQTF-UHFFFAOYSA-N	-2	0	243.165	1.492	10	30		BDEERL
O=C([O-])C(=O)/C=C\c1ccccc1C(=O)[O-]	ZINC000013525368	560218585	/nfs/dbraw/zinc/21/85/85/560218585.db2.gz	APKXMKWCGDBYNV-WAYWQWQTSA-N	-2	0	220.180	1.052	10	30	in-vitro	BDEERL
N#Cc1c(=O)[n-]c(-c2ccco2)cc1C(=O)[O-]	ZINC000409441858	344467224	/nfs/dbraw/zinc/46/72/24/344467224.db2.gz	RVDADZITZKSESS-UHFFFAOYSA-N	-2	0	230.179	1.617	10	30		BDEERL
N#Cc1cc([S-])c(F)c(CC(=O)[O-])c1	ZINC000307425475	352592340	/nfs/dbraw/zinc/59/23/40/352592340.db2.gz	FFWUXOCCFYUDRL-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1cc([S-])cc(C=O)c1C(=O)[O-]	ZINC000307521379	352635497	/nfs/dbraw/zinc/63/54/97/352635497.db2.gz	ZHDYMCJIHGIQAS-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1ccc(OC(F)F)c(CC(=O)[O-])c1O	ZINC000575386335	386949557	/nfs/dbraw/zinc/94/95/57/386949557.db2.gz	PJQQMWWXNKRIHR-UHFFFAOYSA-N	-2	0	243.165	1.492	10	30		BDEERL
N#Cc1ccc(C(=O)[O-])c(C(F)F)c1[O-]	ZINC000396154245	344626049	/nfs/dbraw/zinc/62/60/49/344626049.db2.gz	UNHOAHSAMMIMEA-UHFFFAOYSA-N	-2	0	213.139	1.900	10	30		BDEERL
N#Cc1cc(C=O)cc([S-])c1CC(=O)[O-]	ZINC000396169999	344631098	/nfs/dbraw/zinc/63/10/98/344631098.db2.gz	ZVKPWTVMAGJPML-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
N#Cc1cc(C(=O)[O-])c([S-])cc1C=O	ZINC000307181738	345160371	/nfs/dbraw/zinc/16/03/71/345160371.db2.gz	RYBQAGIGLDFGAZ-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1cc(F)c([S-])cc1CC(=O)[O-]	ZINC000306904164	351320978	/nfs/dbraw/zinc/32/09/78/351320978.db2.gz	TXGMPKQHVXGWDN-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1cc(F)c(CC(=O)[O-])c([S-])c1	ZINC000307307279	351931924	/nfs/dbraw/zinc/93/19/24/351931924.db2.gz	LYFHVPCVYZNXAC-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
Cc1cc([S-])c(CC(=O)[O-])cc1C#N	ZINC000307452870	352608433	/nfs/dbraw/zinc/60/84/33/352608433.db2.gz	XZKPWOYPTUFUFY-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1c([S-])c(C(=O)[O-])ccc1C=O	ZINC000306717028	353036267	/nfs/dbraw/zinc/03/62/67/353036267.db2.gz	GWMAGCSQTMBDFJ-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1c(Cl)c([O-])ccc1CC(=O)[O-]	ZINC000306668710	372053113	/nfs/dbraw/zinc/05/31/13/372053113.db2.gz	ABOHGYCKBQUORD-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
N#Cc1cc([S-])c(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000396157005	344628534	/nfs/dbraw/zinc/62/85/34/344628534.db2.gz	SSGWDTMSPVCFIE-UHFFFAOYSA-N	-2	0	224.197	1.453	10	30		BDEERL
Cc1cc([S-])c(CC(=O)[O-])c(C#N)c1	ZINC000306825273	351134760	/nfs/dbraw/zinc/13/47/60/351134760.db2.gz	XJXULFOVDNZSHT-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1cc(C=O)cc(C(=O)[O-])c1[S-]	ZINC000307034098	351433285	/nfs/dbraw/zinc/43/32/85/351433285.db2.gz	UUZMIYSSXXHPAA-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
COc1ccc([S-])c(C(=O)[O-])c1C#N	ZINC000307020341	351424603	/nfs/dbraw/zinc/42/46/03/351424603.db2.gz	WIQSSFXEFJYASF-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
COc1cc(C(=O)[O-])cc([S-])c1C#N	ZINC000306553395	372034386	/nfs/dbraw/zinc/03/43/86/372034386.db2.gz	BHPIFUBKGZMMOT-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
O=C([O-])Cc1cc(/C=N\O)cc(Cl)c1[O-]	ZINC000575602460	387371795	/nfs/dbraw/zinc/37/17/95/387371795.db2.gz	PKGJMXLVRPGJDY-WCIBSUBMSA-N	-2	0	229.619	1.481	10	30		BDEERL
COc1ccc(CC(=O)[O-])c(C#N)c1[S-]	ZINC000396173104	344631561	/nfs/dbraw/zinc/63/15/61/344631561.db2.gz	ZWNLWHHXFJWSMF-UHFFFAOYSA-N	-2	0	223.253	1.483	10	30		BDEERL
Cc1c(C#N)ccc([S-])c1CC(=O)[O-]	ZINC000306721998	350889287	/nfs/dbraw/zinc/88/92/87/350889287.db2.gz	PICVOURWLWCWIA-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
COc1cc(C(=O)[O-])cc(C#N)c1[S-]	ZINC000306968473	351386739	/nfs/dbraw/zinc/38/67/39/351386739.db2.gz	HREVMLHRRYUYKQ-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
Cc1c(C#N)cc([S-])cc1CC(=O)[O-]	ZINC000307523337	352634427	/nfs/dbraw/zinc/63/44/27/352634427.db2.gz	DCXXKHWJLRKDOM-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
Cc1cc(C#N)c([S-])cc1CC(=O)[O-]	ZINC000307368405	386193638	/nfs/dbraw/zinc/19/36/38/386193638.db2.gz	NUABBFNAZTVRCN-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1c([S-])cc(CC(=O)[O-])cc1C=O	ZINC000396140271	344615673	/nfs/dbraw/zinc/61/56/73/344615673.db2.gz	YCNSFDZWFLRCCM-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
N#Cc1c(F)cc(CC(=O)[O-])cc1[S-]	ZINC000307560101	345813326	/nfs/dbraw/zinc/81/33/26/345813326.db2.gz	PPYPANNXYANTQK-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c([O-])c1Cl	ZINC000307109244	351480088	/nfs/dbraw/zinc/48/00/88/351480088.db2.gz	BGDJUHLCGLYLIE-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
N#Cc1c(Br)c([O-])ccc1C(=O)[O-]	ZINC000307446884	352602314	/nfs/dbraw/zinc/60/23/14/352602314.db2.gz	HNGZOTDBEWAZTH-UHFFFAOYSA-N	-2	0	242.028	1.725	10	30		BDEERL
N#Cc1c([S-])cc(F)cc1CC(=O)[O-]	ZINC000307552222	352648191	/nfs/dbraw/zinc/64/81/91/352648191.db2.gz	CCWRIDYSPLTOFB-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1ccc([O-])c(Br)c1C(=O)[O-]	ZINC000306159032	358955630	/nfs/dbraw/zinc/95/56/30/358955630.db2.gz	CNAHKQNHIOPPOV-UHFFFAOYSA-N	-2	0	242.028	1.725	10	30		BDEERL
N#Cc1cc([S-])c(CC(=O)[O-])c(C=O)c1	ZINC000396135378	344612977	/nfs/dbraw/zinc/61/29/77/344612977.db2.gz	ICZWYKTVSZHNNI-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
N#Cc1c(C=O)c([S-])ccc1C(=O)[O-]	ZINC000306937612	351359060	/nfs/dbraw/zinc/35/90/60/351359060.db2.gz	LOYFOANCFFVKSR-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
COc1cc(C#N)c([S-])c(C(=O)[O-])c1	ZINC000306773423	351015199	/nfs/dbraw/zinc/01/51/99/351015199.db2.gz	ITDNJWSRIQRHCE-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
Cc1cc([S-])c(C#N)cc1CC(=O)[O-]	ZINC000307608546	352667246	/nfs/dbraw/zinc/66/72/46/352667246.db2.gz	DQJWDNCGQSUVDO-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1ccc(CC(=O)[O-])c([S-])c1F	ZINC000307518772	352633751	/nfs/dbraw/zinc/63/37/51/352633751.db2.gz	VNSIVADIEMFHCW-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
N#Cc1cc(C=O)c([S-])c(C(=O)[O-])c1	ZINC000307521971	352636646	/nfs/dbraw/zinc/63/66/46/352636646.db2.gz	BDOALLNQVQWIAH-UHFFFAOYSA-N	-2	0	207.210	1.358	10	30		BDEERL
N#Cc1cc(CC(=O)[O-])c(Cl)cc1[O-]	ZINC000306836836	353042502	/nfs/dbraw/zinc/04/25/02/353042502.db2.gz	UNVQSXXWBKJHJA-UHFFFAOYSA-N	-2	0	211.604	1.544	10	30		BDEERL
O=C([O-])CC[C@@H](CCCS)C(=O)[O-]	ZINC000013519034	182450698	/nfs/dbraw/zinc/45/06/98/182450698.db2.gz	FNLNSQHJKVQCBP-ZCFIWIBFSA-N	-2	0	206.263	1.262	10	30	in-vivo	BDEERL
N#Cc1cc(CC(=O)[O-])cc(O)c1OC(F)F	ZINC000575386527	386949212	/nfs/dbraw/zinc/94/92/12/386949212.db2.gz	WQMDILDMFPRQEN-UHFFFAOYSA-N	-2	0	243.165	1.492	10	30		BDEERL
CCOc1cc(C=O)cc(C#CC(=O)[O-])c1[O-]	ZINC000757569489	586364906	/nfs/dbraw/zinc/36/49/06/586364906.db2.gz	UADNUKJGXPHLQP-UHFFFAOYSA-N	-2	0	234.207	1.040	10	30		BDEERL
N#Cc1c([S-])cc([N+](=O)[O-])cc1CC(=O)[O-]	ZINC000396138157	344614075	/nfs/dbraw/zinc/61/40/75/344614075.db2.gz	QJJSGORVVPVNAD-UHFFFAOYSA-N	-2	0	238.224	1.382	10	30		BDEERL
COc1c(C#N)ccc(C(=O)[O-])c1[S-]	ZINC000307006625	344676005	/nfs/dbraw/zinc/67/60/05/344676005.db2.gz	LFFUGUBQMXQQOQ-UHFFFAOYSA-N	-2	0	209.226	1.554	10	30		BDEERL
Cc1cc([S-])c(C#N)c(CC(=O)[O-])c1	ZINC000307485751	352620133	/nfs/dbraw/zinc/62/01/33/352620133.db2.gz	AVDKAYALZPPNCE-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1c(F)ccc(CC(=O)[O-])c1[S-]	ZINC000307165489	353058792	/nfs/dbraw/zinc/05/87/92/353058792.db2.gz	MCYWEUREBUEWMG-UHFFFAOYSA-N	-2	0	211.217	1.613	10	30		BDEERL
CC1(C)c2ccccc2C([O-])=C(C(=O)[O-])C1=O	ZINC000105633446	368448449	/nfs/dbraw/zinc/44/84/49/368448449.db2.gz	JZYUMHKKMIJRSU-UHFFFAOYSA-N	-2	0	232.235	1.901	10	30		BDEERL
Cc1c([S-])ccc(C#N)c1CC(=O)[O-]	ZINC000306616861	397940762	/nfs/dbraw/zinc/94/07/62/397940762.db2.gz	PULAOJHLFBGHMM-UHFFFAOYSA-N	-2	0	207.254	1.783	10	30		BDEERL
N#Cc1cc([S-])c([N+](=O)[O-])cc1CC(=O)[O-]	ZINC000396133751	344612157	/nfs/dbraw/zinc/61/21/57/344612157.db2.gz	AQVUHEABYAEJDQ-UHFFFAOYSA-N	-2	0	238.224	1.382	10	30		BDEERL
N#Cc1cc(C=O)c(CC(=O)[O-])cc1[S-]	ZINC000396135900	344613039	/nfs/dbraw/zinc/61/30/39/344613039.db2.gz	JUYYWORXOQLJSZ-UHFFFAOYSA-N	-2	0	221.237	1.287	10	30		BDEERL
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