smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc(-c2csc(NS(=O)(=O)c3cnn(CC(=O)[O-])c3)n2)cn1	ZINC000833041926	600984710	/nfs/dbraw/zinc/98/47/10/600984710.db2.gz	YYCAYZGJOAHXNO-UHFFFAOYSA-N	-1	2	368.400	0.626	20	10		FCCDLM
COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)cn1	ZINC000757658149	667731274	/nfs/dbraw/zinc/73/12/74/667731274.db2.gz	XBQHAXBTGBGTFP-UHFFFAOYSA-N	-1	2	355.328	0.261	20	10		FCCDLM
O=C1CO[C@@]2(CC[N@@H+](Cc3c(O)ccc(F)c3F)C2)CN1C1COC1	ZINC001277095930	861760230	/nfs/dbraw/zinc/76/02/30/861760230.db2.gz	MCHLCVPGTXGUNT-QGZVFWFLSA-N	-1	2	354.353	0.873	20	10		FCCDLM
CCNS(=O)(=O)[C@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])c(OC)c2O)C1	ZINC000373911399	489690613	/nfs/dbraw/zinc/69/06/13/489690613.db2.gz	MJJDWVSKKWEMTR-NSHDSACASA-N	-1	2	359.404	0.823	20	10		FCCDLM
O=C(NCc1nnn[n-]1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC001152608776	1222951988	/nfs/dbraw/zinc/95/19/88/1222951988.db2.gz	CADLFMXFBLJAEN-UHFFFAOYSA-N	-1	2	365.305	0.316	20	10		FCCDLM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)nc2)ccc1O	ZINC000823387733	606866964	/nfs/dbraw/zinc/86/69/64/606866964.db2.gz	WGGPUWUMBMLDRI-UHFFFAOYSA-N	-1	2	362.327	0.466	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c(C)noc2C)ccc1O	ZINC000790407974	668876323	/nfs/dbraw/zinc/87/63/23/668876323.db2.gz	VGKUOXJFKRQSFE-UHFFFAOYSA-N	-1	2	361.401	0.706	20	10		FCCDLM
COc1ccc(C[N@H+]2CC[C@@]3(C2)CNC(=O)CN3C(C)=O)c(O)c1Cl	ZINC001236813275	857444347	/nfs/dbraw/zinc/44/43/47/857444347.db2.gz	LDNIZWHQJYQQJW-KRWDZBQOSA-N	-1	2	367.833	0.977	20	10		FCCDLM
C[NH+](C)[C@H](CNC=C1C(=O)NC(=S)NC1=O)c1ccccc1Cl	ZINC000028843035	664985951	/nfs/dbraw/zinc/98/59/51/664985951.db2.gz	GJXWCCZIWDMRQQ-GFCCVEGCSA-N	-1	2	352.847	0.947	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cn(C(C)C)cn2)ccc1O	ZINC000790407746	668876359	/nfs/dbraw/zinc/87/63/59/668876359.db2.gz	PHHFJUCINHJXCY-UHFFFAOYSA-N	-1	2	374.444	0.879	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnn(C(C)C)c2)ccc1O	ZINC000790405301	668876334	/nfs/dbraw/zinc/87/63/34/668876334.db2.gz	IUTWISRUKIMCEW-UHFFFAOYSA-N	-1	2	374.444	0.879	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c[nH]c(C(C)C)n2)ccc1O	ZINC000790407763	668876370	/nfs/dbraw/zinc/87/63/70/668876370.db2.gz	PQOBTHDFCFWTRF-UHFFFAOYSA-N	-1	2	374.444	0.948	20	10		FCCDLM
COCCN(C)C(=O)C1=NO[C@@H]2C[N@@H+](Cc3c(O)cccc3F)C[C@H]12	ZINC001280008568	863180961	/nfs/dbraw/zinc/18/09/61/863180961.db2.gz	NVSHXJZZLPPYLP-SWLSCSKDSA-N	-1	2	351.378	0.823	20	10		FCCDLM
O=C1CO[C@]2(CC[N@@H+](Cc3c(O)ccc(F)c3F)C2)CN1C1COC1	ZINC001277095927	861760582	/nfs/dbraw/zinc/76/05/82/861760582.db2.gz	MCHLCVPGTXGUNT-KRWDZBQOSA-N	-1	2	354.353	0.873	20	10		FCCDLM
CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3c(O)cc(OC)cc3Cl)C[C@H]21	ZINC001236797294	857444806	/nfs/dbraw/zinc/44/48/06/857444806.db2.gz	LJCLNPNEMHUFKX-ZBFHGGJFSA-N	-1	2	369.849	0.685	20	10		FCCDLM
COC(=O)C(NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])C(=O)OC	ZINC001251432585	857723245	/nfs/dbraw/zinc/72/32/45/857723245.db2.gz	DJBVAWNGUOQDIG-UHFFFAOYSA-N	-1	2	372.182	0.692	20	10		FCCDLM
C[C@H](O)C(=O)Oc1c(O)cc2c(=O)oc3c(O)c([O-])cc4c(=O)oc1c2c43	ZINC001227574767	1225878693	/nfs/dbraw/zinc/87/86/93/1225878693.db2.gz	MKXPJXOUJDHDCF-BYPYZUCNSA-N	-1	2	374.257	0.893	20	10		FCCDLM
O=C([O-])c1ccc(O)c(CN2CC[NH+](CCCCS(=O)(=O)[O-])CC2)c1	ZINC001231567289	857362700	/nfs/dbraw/zinc/36/27/00/857362700.db2.gz	YNYZQQFVQNVRRD-UHFFFAOYSA-N	-1	2	372.443	0.876	20	10		FCCDLM
NS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000757653760	667731415	/nfs/dbraw/zinc/73/14/15/667731415.db2.gz	BFLGCUCBMVTRTH-UHFFFAOYSA-N	-1	2	372.380	0.539	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnc(C)s2)ccc1O	ZINC000790407788	668876315	/nfs/dbraw/zinc/87/63/15/668876315.db2.gz	QSWWBCKBMALWTK-UHFFFAOYSA-N	-1	2	363.442	0.866	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c(C)n[nH]c2C)ccc1O	ZINC000790408582	668876516	/nfs/dbraw/zinc/87/65/16/668876516.db2.gz	ZIBLHAWOKGJGIO-UHFFFAOYSA-N	-1	2	360.417	0.441	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnn(C)c2C)ccc1O	ZINC000793431283	668928231	/nfs/dbraw/zinc/92/82/31/668928231.db2.gz	YOBRSKSYEOJOMM-UHFFFAOYSA-N	-1	2	360.417	0.143	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c(C)nn(C)c2C)ccc1O	ZINC000790407579	668876395	/nfs/dbraw/zinc/87/63/95/668876395.db2.gz	OBQQURWWEVMDLR-UHFFFAOYSA-N	-1	2	374.444	0.451	20	10		FCCDLM
O=c1[n-]nnn1-c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1	ZINC000799924862	669324441	/nfs/dbraw/zinc/32/44/41/669324441.db2.gz	YSPAIAWQZYADJS-UHFFFAOYSA-N	-1	2	359.327	0.705	20	10		FCCDLM
CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2ccc([N+](=O)[O-])c(OC)c2O)C1	ZINC000373911398	489690844	/nfs/dbraw/zinc/69/08/44/489690844.db2.gz	MJJDWVSKKWEMTR-LLVKDONJSA-N	-1	2	359.404	0.823	20	10		FCCDLM
O=C(NCCn1cnc(-c2nn[n-]n2)n1)NCc1cccc(Cl)c1O	ZINC001606803235	1288524705	/nfs/dbraw/zinc/52/47/05/1288524705.db2.gz	ZUTVYDLWWQCNPU-UHFFFAOYSA-N	-1	2	363.769	0.317	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cn(C)nc2C)ccc1O	ZINC000808110504	669540750	/nfs/dbraw/zinc/54/07/50/669540750.db2.gz	QWMWBFFIJGXPPH-UHFFFAOYSA-N	-1	2	360.417	0.143	20	10		FCCDLM
COc1ccc(C[N@H+]2CC[C@]3(C2)CNC(=O)CN3C(C)=O)c(O)c1Cl	ZINC001236813276	857444973	/nfs/dbraw/zinc/44/49/73/857444973.db2.gz	LDNIZWHQJYQQJW-QGZVFWFLSA-N	-1	2	367.833	0.977	20	10		FCCDLM
CNC(=O)c1cc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cn1C	ZINC000775286580	668208338	/nfs/dbraw/zinc/20/83/38/668208338.db2.gz	YOFLOLYAPKCHBY-UHFFFAOYSA-N	-1	2	354.344	0.799	20	10		FCCDLM
CCn1cc(S(=O)(=O)[N-]c2ccc(O)c(S(=O)(=O)NC)c2)nc1C	ZINC000790406818	668876345	/nfs/dbraw/zinc/87/63/45/668876345.db2.gz	HXNHIZZWJQTODX-UHFFFAOYSA-N	-1	2	374.444	0.626	20	10		FCCDLM
Cc1n[nH]cc1S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1	ZINC000732045968	675540162	/nfs/dbraw/zinc/54/01/62/675540162.db2.gz	PZHKAROEDSTJNR-UHFFFAOYSA-N	-1	2	374.400	0.589	20	10		FCCDLM
Cn1c(=O)c(-c2nn[n-]n2)c(NCc2cccc(Cl)c2O)n(C)c1=O	ZINC001592555651	1285466879	/nfs/dbraw/zinc/46/68/79/1285466879.db2.gz	OZNYUZYFGBWOGW-UHFFFAOYSA-N	-1	2	363.765	0.235	20	10		FCCDLM
CCn1cc(S(=O)(=O)[N-]c2ccc(O)c(S(=O)(=O)NC)c2)cn1	ZINC000790405717	668876356	/nfs/dbraw/zinc/87/63/56/668876356.db2.gz	LTAKQRXCQMDGKW-UHFFFAOYSA-N	-1	2	360.417	0.318	20	10		FCCDLM
Cc1cc(=O)oc2cc([O-])c(C[N@@H+](C)CC(=O)NCc3nc[nH]n3)cc12	ZINC001184362332	1206468577	/nfs/dbraw/zinc/46/85/77/1206468577.db2.gz	PZGGCPLMARKHPD-UHFFFAOYSA-N	-1	2	357.370	0.673	20	10		FCCDLM
COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])cn1	ZINC000776433253	668261332	/nfs/dbraw/zinc/26/13/32/668261332.db2.gz	OVRATBBKNFQHKX-UHFFFAOYSA-N	-1	2	355.328	0.261	20	10		FCCDLM
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cn(C)c(C)n2)ccc1O	ZINC000790407603	668876332	/nfs/dbraw/zinc/87/63/32/668876332.db2.gz	OJWVHFGVIWRANR-UHFFFAOYSA-N	-1	2	360.417	0.143	20	10		FCCDLM