smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1c([S-])ccc(C#N)c1C(=O)[O-]	ZINC000307456100	345793161	/nfs/dbraw/zinc/79/31/61/345793161.db2.gz	FIKZVXJJVIOLRD-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1c(Cl)cc([S-])cc1CC(=O)[O-]	ZINC000306776029	351017124	/nfs/dbraw/zinc/01/71/24/351017124.db2.gz	XRPJSPGPKYNHIZ-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1cc(Cl)c(C(=O)[O-])cc1[S-]	ZINC000306820911	351128642	/nfs/dbraw/zinc/12/86/42/351128642.db2.gz	NOBKUAZPDAOWMQ-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1cc(Cl)c([S-])c(C(=O)[O-])c1	ZINC000307057403	351457263	/nfs/dbraw/zinc/45/72/63/351457263.db2.gz	YIMCRYZPEZACHI-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
CCc1c(C#N)c([S-])ccc1C(=O)[O-]	ZINC000307167768	353058824	/nfs/dbraw/zinc/05/88/24/353058824.db2.gz	SKVUNQIMBYUEAA-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1cc(CC(=O)[O-])cc([S-])c1Cl	ZINC000306606841	360550024	/nfs/dbraw/zinc/55/00/24/360550024.db2.gz	SJUNLGSANCQUJR-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1c(Cl)ccc(CC(=O)[O-])c1[S-]	ZINC000306609130	360587777	/nfs/dbraw/zinc/58/77/77/360587777.db2.gz	XRBXPCXBSLVAQO-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1cc([S-])c(C(=O)[O-])cc1OC(F)F	ZINC000396139926	344615210	/nfs/dbraw/zinc/61/52/10/344615210.db2.gz	XASWJZAIFOADQV-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1cc(C(F)F)cc([S-])c1C(=O)[O-]	ZINC000396155002	344626903	/nfs/dbraw/zinc/62/69/03/344626903.db2.gz	VMXFYXHCZZFEHH-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
CCc1cc(CC(=O)[O-])c(C#N)cc1[S-]	ZINC000396162697	344634723	/nfs/dbraw/zinc/63/47/23/344634723.db2.gz	QRSZJPYJLWFUGG-UHFFFAOYSA-N	-2	0	221.281	2.036	10	30		BEEERL
N#Cc1c([S-])ccc(Cl)c1CC(=O)[O-]	ZINC000307106414	344926576	/nfs/dbraw/zinc/92/65/76/344926576.db2.gz	JPFINDRYDJAAKW-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
CCc1cc([S-])c(C#N)cc1C(=O)[O-]	ZINC000306759801	350964527	/nfs/dbraw/zinc/96/45/27/350964527.db2.gz	VWSVITOFVIYDMV-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1cc([S-])c(CC(=O)[O-])cc1Cl	ZINC000307028531	351436291	/nfs/dbraw/zinc/43/62/91/351436291.db2.gz	LBDLFEOTPRFCSW-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1cc([S-])cc(Cl)c1CC(=O)[O-]	ZINC000306602388	360531209	/nfs/dbraw/zinc/53/12/09/360531209.db2.gz	LHWREVXXBORTQP-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
CCc1c(C#N)cc([S-])cc1C(=O)[O-]	ZINC000307378290	372117091	/nfs/dbraw/zinc/11/70/91/372117091.db2.gz	CWPQWJJBIUCTRA-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1c([S-])cc(Cl)cc1CC(=O)[O-]	ZINC000307014031	372085139	/nfs/dbraw/zinc/08/51/39/372085139.db2.gz	SAPHSSFYFBPFJA-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
O=C([O-])CCCC[C@@H](CS)CCCC(=O)[O-]	ZINC000013779831	182437981	/nfs/dbraw/zinc/43/79/81/182437981.db2.gz	ADELNZLMRYJCFC-SECBINFHSA-N	-2	0	248.344	2.432	10	30		BEEERL
N#Cc1cc(CC(=O)[O-])cc(Cl)c1[S-]	ZINC000306592760	344288377	/nfs/dbraw/zinc/28/83/77/344288377.db2.gz	DFHISLGRUWMMIA-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1ccc(C(=O)[O-])c([S-])c1OC(F)F	ZINC000396136219	344613491	/nfs/dbraw/zinc/61/34/91/344613491.db2.gz	LCFIPBGCTGEVHX-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1c([S-])cc(CC(=O)[O-])cc1C(F)F	ZINC000396144332	344617538	/nfs/dbraw/zinc/61/75/38/344617538.db2.gz	OPFXBXKFWLGRQX-UHFFFAOYSA-N	-2	0	243.234	2.412	10	30		BEEERL
CCc1cc(C#N)cc([S-])c1CC(=O)[O-]	ZINC000396151730	344624159	/nfs/dbraw/zinc/62/41/59/344624159.db2.gz	ANGOUDFJXBMYFL-UHFFFAOYSA-N	-2	0	221.281	2.036	10	30		BEEERL
CCc1cc([S-])c(C#N)c(CC(=O)[O-])c1	ZINC000396155944	344627729	/nfs/dbraw/zinc/62/77/29/344627729.db2.gz	HFCKSDVQUUOXDA-UHFFFAOYSA-N	-2	0	221.281	2.036	10	30		BEEERL
CCc1cc([S-])c(C(=O)[O-])c(C#N)c1	ZINC000307166008	345110104	/nfs/dbraw/zinc/11/01/04/345110104.db2.gz	NXIKJTQJAGQADT-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
CCc1cc(C#N)cc(C(=O)[O-])c1[S-]	ZINC000306732833	350902661	/nfs/dbraw/zinc/90/26/61/350902661.db2.gz	HOPYEGNSRDACIW-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1cc([S-])c(Cl)cc1CC(=O)[O-]	ZINC000306940675	351363148	/nfs/dbraw/zinc/36/31/48/351363148.db2.gz	PSWZYCSLERPLQV-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
CCc1c(C#N)ccc([S-])c1C(=O)[O-]	ZINC000307036344	353050669	/nfs/dbraw/zinc/05/06/69/353050669.db2.gz	XADRGRJULBZIAS-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1cc(Cl)cc(CC(=O)[O-])c1[S-]	ZINC000306583135	372040833	/nfs/dbraw/zinc/04/08/33/372040833.db2.gz	CSOLMOUKFMGMOC-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1cc([S-])cc(Cl)c1C(=O)[O-]	ZINC000307127505	384529098	/nfs/dbraw/zinc/52/90/98/384529098.db2.gz	NTSRNNSDBPLKDL-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1cc(Cl)c([S-])cc1CC(=O)[O-]	ZINC000307391600	398157749	/nfs/dbraw/zinc/15/77/49/398157749.db2.gz	WQCFRTQBPNSAQY-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1c([S-])c(Cl)ccc1C(=O)[O-]	ZINC000306669627	362031930	/nfs/dbraw/zinc/03/19/30/362031930.db2.gz	BNRGIUDJMVCAFT-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1c([S-])cc(C(=O)[O-])cc1C(F)F	ZINC000396146977	344620520	/nfs/dbraw/zinc/62/05/20/344620520.db2.gz	KLJIOVFKIRYXAY-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
N#Cc1ccc(Cl)c([S-])c1C(=O)[O-]	ZINC000306708578	350856671	/nfs/dbraw/zinc/85/66/71/350856671.db2.gz	SUZTZPHBUPOYAT-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1ccc([S-])c(Cl)c1CC(=O)[O-]	ZINC000306718953	350877672	/nfs/dbraw/zinc/87/76/72/350877672.db2.gz	JHFCZSQDRYLGDU-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
CC(C)c1[n-]c(=O)c(C#N)c(C(=O)[O-])c1Cl	ZINC000409442544	369978403	/nfs/dbraw/zinc/97/84/03/369978403.db2.gz	WSWVCSGVSUPRBZ-UHFFFAOYSA-N	-2	0	240.646	2.134	10	30		BEEERL
N#Cc1cc(CC(=O)[O-])c([S-])cc1Cl	ZINC000307443458	372120483	/nfs/dbraw/zinc/12/04/83/372120483.db2.gz	ATMDTIVDIPNSOQ-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
O=C([O-])CCCC[C@H](CS)CCCC(=O)[O-]	ZINC000013779832	182438199	/nfs/dbraw/zinc/43/81/99/182438199.db2.gz	ADELNZLMRYJCFC-VIFPVBQESA-N	-2	0	248.344	2.432	10	30		BEEERL
N#Cc1c([S-])ccc(CC(=O)[O-])c1Cl	ZINC000306657203	361866933	/nfs/dbraw/zinc/86/69/33/361866933.db2.gz	MLAJYJPPKZNIMJ-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1c([S-])cc(OC(F)F)cc1C(=O)[O-]	ZINC000396136661	344613765	/nfs/dbraw/zinc/61/37/65/344613765.db2.gz	LTGROAZXUVFBBU-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1c(C(=O)[O-])ccc([S-])c1OC(F)F	ZINC000396137684	344614150	/nfs/dbraw/zinc/61/41/50/344614150.db2.gz	PDGHKCGWRSIANX-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1c(C(=O)[O-])cc([S-])cc1C(F)F	ZINC000396155783	344627346	/nfs/dbraw/zinc/62/73/46/344627346.db2.gz	WNKFTEZHICFSSH-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
CCc1cc(C#N)c(C(=O)[O-])cc1[S-]	ZINC000307111340	344929506	/nfs/dbraw/zinc/92/95/06/344929506.db2.gz	OKMQIZQFXMJXLQ-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
CCc1ccc(C#N)c(C(=O)[O-])c1[S-]	ZINC000306901377	351315155	/nfs/dbraw/zinc/31/51/55/351315155.db2.gz	OBALKVVRWOFELX-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
CCc1cc([S-])cc(C#N)c1C(=O)[O-]	ZINC000307028723	351430875	/nfs/dbraw/zinc/43/08/75/351430875.db2.gz	NCWIHQUODCADMN-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1cc(Cl)c([S-])cc1C(=O)[O-]	ZINC000307039384	351437348	/nfs/dbraw/zinc/43/73/48/351437348.db2.gz	HCWCRVDKBWVLQW-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1c([S-])ccc(Cl)c1C(=O)[O-]	ZINC000307110117	351481076	/nfs/dbraw/zinc/48/10/76/351481076.db2.gz	BOULUDAEXUTEQR-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
CCc1ccc([S-])c(C#N)c1C(=O)[O-]	ZINC000307190220	351591477	/nfs/dbraw/zinc/59/14/77/351591477.db2.gz	WUKWMLCVESBUAC-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1c(Cl)c([S-])ccc1C(=O)[O-]	ZINC000307462530	352612107	/nfs/dbraw/zinc/61/21/07/352612107.db2.gz	KAEUXIQOIFSGLD-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
C=CC[C@H](Cc1cccc(C(=O)[O-])c1)C(=O)[O-]	ZINC000584596235	358254063	/nfs/dbraw/zinc/25/40/63/358254063.db2.gz	GKZBFWXLKABTBJ-SNVBAGLBSA-N	-2	0	234.251	2.204	10	30		BEEERL
N#Cc1ccc([S-])c(C(=O)[O-])c1Cl	ZINC000307273143	372106439	/nfs/dbraw/zinc/10/64/39/372106439.db2.gz	HPLBUBXVDIZHFT-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1c(OC(F)F)cc([S-])cc1C(=O)[O-]	ZINC000396134433	344612422	/nfs/dbraw/zinc/61/24/22/344612422.db2.gz	DFHRPKNFIYGJIF-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1c(C(=O)[O-])c([S-])ccc1C(F)F	ZINC000396150579	344623488	/nfs/dbraw/zinc/62/34/88/344623488.db2.gz	QANVDEJLHXVSHG-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
N#Cc1cc(C(F)F)c([S-])cc1C(=O)[O-]	ZINC000396151207	344624146	/nfs/dbraw/zinc/62/41/46/344624146.db2.gz	QNIVBLXTAGMPRL-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
Cc1cccc2c1C(C)(C)C(=O)C(C(=O)[O-])=C2[O-]	ZINC000105647994	179213689	/nfs/dbraw/zinc/21/36/89/179213689.db2.gz	OUCQODNYFIYDHM-UHFFFAOYSA-N	-2	0	246.262	2.209	10	30		BEEERL
N#Cc1cc([S-])c(Cl)c(C(=O)[O-])c1	ZINC000307034350	351436253	/nfs/dbraw/zinc/43/62/53/351436253.db2.gz	VLNZJFNMRBCXTF-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
CCc1ccc(C(=O)[O-])c([S-])c1C#N	ZINC000307392018	352569017	/nfs/dbraw/zinc/56/90/17/352569017.db2.gz	XPLOWDVCUVBCJU-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1c(CC(=O)[O-])cc([S-])cc1C(F)F	ZINC000396145857	344619256	/nfs/dbraw/zinc/61/92/56/344619256.db2.gz	UUFRZJHHWRAARV-UHFFFAOYSA-N	-2	0	243.234	2.412	10	30		BEEERL
N#Cc1cc([S-])c(CC(=O)[O-])c(C(F)F)c1	ZINC000396148364	344622495	/nfs/dbraw/zinc/62/24/95/344622495.db2.gz	ZMSBBDUZYIGHSE-UHFFFAOYSA-N	-2	0	243.234	2.412	10	30		BEEERL
N#Cc1c(Cl)ccc([S-])c1CC(=O)[O-]	ZINC000306750038	350933329	/nfs/dbraw/zinc/93/33/29/350933329.db2.gz	KHJMNHYKCDPMER-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
N#Cc1cc([S-])c(C(=O)[O-])cc1Cl	ZINC000307145407	351499518	/nfs/dbraw/zinc/49/95/18/351499518.db2.gz	GLKKHKMIPFXYKB-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
CCc1cc([S-])cc(C(=O)[O-])c1C#N	ZINC000307384140	352511238	/nfs/dbraw/zinc/51/12/38/352511238.db2.gz	JGMUAVLHTXENKK-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
CCc1cc(C(=O)[O-])c(C#N)cc1[S-]	ZINC000307260300	372104947	/nfs/dbraw/zinc/10/49/47/372104947.db2.gz	SGLBVTPSZIRDFY-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1c([S-])c(OC(F)F)ccc1C(=O)[O-]	ZINC000396134090	344612703	/nfs/dbraw/zinc/61/27/03/344612703.db2.gz	CMUBLERYSLOJPQ-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1cc([S-])c(OC(F)F)cc1C(=O)[O-]	ZINC000396135014	344612816	/nfs/dbraw/zinc/61/28/16/344612816.db2.gz	GTIOQELOFRHSCD-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1c(CC(=O)[O-])ccc([S-])c1C(F)F	ZINC000396141660	344615859	/nfs/dbraw/zinc/61/58/59/344615859.db2.gz	FMEBTYLBPAJNEB-UHFFFAOYSA-N	-2	0	243.234	2.412	10	30		BEEERL
N#Cc1ccc(C(=O)[O-])c(C(F)F)c1[S-]	ZINC000396150398	344623255	/nfs/dbraw/zinc/62/32/55/344623255.db2.gz	PFRRGKLSRLDXCR-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
N#Cc1ccc(Cl)c([S-])c1CC(=O)[O-]	ZINC000306744459	350932530	/nfs/dbraw/zinc/93/25/30/350932530.db2.gz	IKFFCFZFUOCXOL-UHFFFAOYSA-N	-2	0	227.672	2.127	10	30		BEEERL
CCc1c([S-])cc(C(=O)[O-])cc1C#N	ZINC000307140444	351495376	/nfs/dbraw/zinc/49/53/76/351495376.db2.gz	CUSXWSZYBYZNJJ-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
CCc1cc(C(=O)[O-])cc([S-])c1C#N	ZINC000307263208	351808850	/nfs/dbraw/zinc/80/88/50/351808850.db2.gz	AWSKAZQJQDNQAK-UHFFFAOYSA-N	-2	0	207.254	2.108	10	30		BEEERL
N#Cc1cc([S-])c(C(=O)[O-])c(Cl)c1	ZINC000307527143	352634757	/nfs/dbraw/zinc/63/47/57/352634757.db2.gz	IZVMWQXDKODARG-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1c([S-])cc(C(=O)[O-])cc1OC(F)F	ZINC000396139115	344614607	/nfs/dbraw/zinc/61/46/07/344614607.db2.gz	STJJRMSMCSMCKA-UHFFFAOYSA-N	-2	0	245.206	2.147	10	30		BEEERL
N#Cc1c(C(=O)[O-])ccc([S-])c1C(F)F	ZINC000396146578	344620260	/nfs/dbraw/zinc/62/02/60/344620260.db2.gz	KBVNYWDVPBVRBK-UHFFFAOYSA-N	-2	0	229.207	2.483	10	30		BEEERL
CCc1cc(CC(=O)[O-])cc([S-])c1C#N	ZINC000396159945	344633039	/nfs/dbraw/zinc/63/30/39/344633039.db2.gz	MXOWXOFIPMCDLH-UHFFFAOYSA-N	-2	0	221.281	2.036	10	30		BEEERL
CCc1ccc([S-])c(C#N)c1CC(=O)[O-]	ZINC000396161666	344634387	/nfs/dbraw/zinc/63/43/87/344634387.db2.gz	PPJDDSVSLYMNKE-UHFFFAOYSA-N	-2	0	221.281	2.036	10	30		BEEERL
CCc1ccc([S-])c(CC(=O)[O-])c1C#N	ZINC000396165478	344635824	/nfs/dbraw/zinc/63/58/24/344635824.db2.gz	VWMCUULQZFZOEF-UHFFFAOYSA-N	-2	0	221.281	2.036	10	30		BEEERL
N#Cc1cc(Cl)cc(C(=O)[O-])c1[S-]	ZINC000307389134	345511852	/nfs/dbraw/zinc/51/18/52/345511852.db2.gz	PVBJTZNTQMEUAC-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
N#Cc1c([S-])ccc(C(=O)[O-])c1Cl	ZINC000306918542	351329701	/nfs/dbraw/zinc/32/97/01/351329701.db2.gz	IIMZUXGRHXSGEW-UHFFFAOYSA-N	-2	0	213.645	2.199	10	30		BEEERL
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