smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cccc1[N+](=O)[O-]	ZINC000044880057	205088131	/nfs/dbraw/zinc/08/81/31/205088131.db2.gz	WWKUDOKMIDPSAR-UHFFFAOYSA-N	-1	1	375.406	2.831	40	5		GFBBMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1C	ZINC000408608768	528228772	/nfs/dbraw/zinc/22/87/72/528228772.db2.gz	SFSZQGCVXVDRJH-UHFFFAOYSA-N	-1	1	377.422	2.762	40	5		GFBBMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3C)ccc21	ZINC000153352717	570986800	/nfs/dbraw/zinc/98/68/00/570986800.db2.gz	LAYKTMQVTNARTA-UHFFFAOYSA-N	-1	1	375.406	2.613	40	5		GFBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1	ZINC000007708186	204247499	/nfs/dbraw/zinc/24/74/99/204247499.db2.gz	KFUICBZPJDZXCG-UHFFFAOYSA-N	-1	1	375.406	2.831	40	5		GFBBMM
COC(=O)CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1	ZINC000224621905	206026138	/nfs/dbraw/zinc/02/61/38/206026138.db2.gz	VIRVQXVVVDAYIK-UHFFFAOYSA-N	-1	1	388.814	2.617	40	5		GFBBMM
CCOc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000113833632	528194704	/nfs/dbraw/zinc/19/47/04/528194704.db2.gz	SPNXSIVVFKEKOB-OQLLNIDSSA-N	-1	1	399.428	2.918	40	5		GFBBMM
Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1=O	ZINC000005329303	204126141	/nfs/dbraw/zinc/12/61/41/204126141.db2.gz	ZGZDEYLQHQPTQC-UHFFFAOYSA-N	-1	1	375.406	2.831	40	5		GFBBMM
O=C([O-])CC[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000408607992	231078916	/nfs/dbraw/zinc/07/89/16/231078916.db2.gz	LJXZLNKJHFFQOA-IBGZPJMESA-N	-1	1	397.431	2.959	40	5		GFBBMM
CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000006361976	570362142	/nfs/dbraw/zinc/36/21/42/570362142.db2.gz	GUOIVHLMZHMURQ-UHFFFAOYSA-N	-1	1	394.405	2.646	40	5		GFBBMM
CCn1c2ccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3C)cc2oc1=O	ZINC000019936850	207172246	/nfs/dbraw/zinc/17/22/46/207172246.db2.gz	NYBQMAPKHBBBHI-UHFFFAOYSA-N	-1	1	377.378	2.632	40	5		GFBBMM
O=C1[N-]C(=S)NC1=Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000105669342	231017670	/nfs/dbraw/zinc/01/76/70/231017670.db2.gz	YOQQJCPIDWZTTC-YRNVUSSQSA-N	-1	1	386.345	2.641	40	5		GFBBMM
CCn1c([O-])c(C(=O)N[C@@H](C)c2ccc([N+](=O)[O-])cc2)c(=O)n(CC)c1=S	ZINC000006371735	209647266	/nfs/dbraw/zinc/64/72/66/209647266.db2.gz	IOYTVCIAQZCXIZ-JTQLQIEISA-N	-1	1	392.437	2.524	40	5		GFBBMM
CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)ccc21	ZINC000224802596	211872310	/nfs/dbraw/zinc/87/23/10/211872310.db2.gz	NMXAGJCVCBYIRJ-UHFFFAOYSA-N	-1	1	375.406	2.695	40	5		GFBBMM
O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)ccc21	ZINC000223342662	570224023	/nfs/dbraw/zinc/22/40/23/570224023.db2.gz	DJGWONYULGLPGT-UHFFFAOYSA-N	-1	1	387.417	2.695	40	5		GFBBMM
CCn1c([O-])c(C(=O)N[C@H](C)c2ccc([N+](=O)[O-])cc2)c(=O)n(CC)c1=S	ZINC000001649924	209335244	/nfs/dbraw/zinc/33/52/44/209335244.db2.gz	IOYTVCIAQZCXIZ-SNVBAGLBSA-N	-1	1	392.437	2.524	40	5		GFBBMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1C	ZINC000408603453	528227434	/nfs/dbraw/zinc/22/74/34/528227434.db2.gz	KAQZQBZXDIBCQB-UHFFFAOYSA-N	-1	1	377.422	2.762	40	5		GFBBMM
CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000408582331	528847000	/nfs/dbraw/zinc/84/70/00/528847000.db2.gz	CKOFRXVZUMILHN-UHFFFAOYSA-N	-1	1	394.405	2.646	40	5		GFBBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)NC(C)C	ZINC000408590393	231070485	/nfs/dbraw/zinc/07/04/85/231070485.db2.gz	GNUDBPXTLACCHX-UHFFFAOYSA-N	-1	1	377.422	2.842	40	5		GFBBMM
CCn1c2cc(C)c(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3C)cc2oc1=O	ZINC000223358125	570226338	/nfs/dbraw/zinc/22/63/38/570226338.db2.gz	RJCNWSUOJFHRBO-UHFFFAOYSA-N	-1	1	391.405	2.940	40	5		GFBBMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C	ZINC000408582191	533563081	/nfs/dbraw/zinc/56/30/81/533563081.db2.gz	BVHLMHKZKJERSL-UHFFFAOYSA-N	-1	1	394.405	2.564	40	5		GFBBMM
COC(=O)c1ccc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)cc1	ZINC000034721693	570210008	/nfs/dbraw/zinc/21/00/08/570210008.db2.gz	MQNVUFITTNEHSM-CLFYSBASSA-N	-1	1	383.316	2.601	40	5		GFBBMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3C)ccc21	ZINC000007323241	570829235	/nfs/dbraw/zinc/82/92/35/570829235.db2.gz	IIUPEISMAQNPPO-UHFFFAOYSA-N	-1	1	375.406	2.613	40	5		GFBBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)sc(=O)n2C	ZINC000225043684	553058461	/nfs/dbraw/zinc/05/84/61/553058461.db2.gz	HJZBIJXXTBVQSO-UHFFFAOYSA-N	-1	1	379.419	2.617	40	5		GFBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C	ZINC000225675777	206065366	/nfs/dbraw/zinc/06/53/66/206065366.db2.gz	WYZYWNDYFMUCDZ-UHFFFAOYSA-N	-1	1	379.419	2.617	40	5		GFBBMM
Cc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1	ZINC000223761847	206006557	/nfs/dbraw/zinc/00/65/57/206006557.db2.gz	ISUMKPRTRZQUEB-UHFFFAOYSA-N	-1	1	388.405	2.740	40	5		GFBBMM
COc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1OCc1ccc([N+](=O)[O-])cc1	ZINC000113834790	533240909	/nfs/dbraw/zinc/24/09/09/533240909.db2.gz	ATSSECCADORBJB-RIYZIHGNSA-N	-1	1	385.401	2.528	40	5		GFBBMM
CCn1c2cc(C)c(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc2oc1=O	ZINC000223357291	570226068	/nfs/dbraw/zinc/22/60/68/570226068.db2.gz	OLRFPWISVFGHOF-UHFFFAOYSA-N	-1	1	377.378	2.632	40	5		GFBBMM
COc1ccc(C=C2C(=O)[N-]C(=S)N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000408733033	231107416	/nfs/dbraw/zinc/10/74/16/231107416.db2.gz	DJOKXVFGMKUBOA-XNTDXEJSSA-N	-1	1	383.385	2.501	40	5		GFBBMM
CCn1c2ccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc2sc1=O	ZINC000225689928	553060235	/nfs/dbraw/zinc/06/02/35/553060235.db2.gz	HEIISYRFAZPSPZ-UHFFFAOYSA-N	-1	1	379.419	2.792	40	5		GFBBMM
Cc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)c1	ZINC000223761760	570325874	/nfs/dbraw/zinc/32/58/74/570325874.db2.gz	ZGAWRVRZDGEYNP-UHFFFAOYSA-N	-1	1	388.405	2.740	40	5		GFBBMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)NC(C)C	ZINC000013677152	570667754	/nfs/dbraw/zinc/66/77/54/570667754.db2.gz	CFWBTBBYEIWTHX-UHFFFAOYSA-N	-1	1	393.421	2.542	40	5		GFBBMM
CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1OC	ZINC000408586291	529107182	/nfs/dbraw/zinc/10/71/82/529107182.db2.gz	NEJLCUGQRKETCJ-UHFFFAOYSA-N	-1	1	395.393	2.973	40	5		GFBBMM
Cc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1N1CCCC1=O	ZINC000005329572	570553062	/nfs/dbraw/zinc/55/30/62/570553062.db2.gz	WUCRAIDHEBPPNP-UHFFFAOYSA-N	-1	1	375.406	2.831	40	5		GFBBMM
CCC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1OC	ZINC000408699528	528425353	/nfs/dbraw/zinc/42/53/53/528425353.db2.gz	XOVXJMYOJQOUMW-UHFFFAOYSA-N	-1	1	379.394	2.753	40	5		GFBBMM
CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)ccc21	ZINC000007323236	570503074	/nfs/dbraw/zinc/50/30/74/570503074.db2.gz	LHQTZHRCYPWKSY-UHFFFAOYSA-N	-1	1	375.406	2.695	40	5		GFBBMM
CCn1c2cc(C)c(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3C)cc2oc1=O	ZINC000223358212	570226038	/nfs/dbraw/zinc/22/60/38/570226038.db2.gz	BBJDAUCIWIOPGM-UHFFFAOYSA-N	-1	1	391.405	2.940	40	5		GFBBMM
O=c1[nH]c(C=Cc2cccn2Cc2ccccc2[N+](=O)[O-])nc([O-])c1[N+](=O)[O-]	ZINC000409334928	231191836	/nfs/dbraw/zinc/19/18/36/231191836.db2.gz	XYZUXTMETCQOII-FPLPWBNLSA-N	-1	1	383.320	2.724	40	5		GFBBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1[N+](=O)[O-]	ZINC000225037411	211880351	/nfs/dbraw/zinc/88/03/51/211880351.db2.gz	WSYHRQPCHSGERH-UHFFFAOYSA-N	-1	1	379.419	2.617	40	5		GFBBMM
Cc1[nH]c2nn(-c3ccc(F)cc3)c([O-])c2c(=O)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000017080524	570926601	/nfs/dbraw/zinc/92/66/01/570926601.db2.gz	RPXJBTOQRWMNOR-UHFFFAOYSA-N	-1	1	394.362	2.954	40	5		GFBBMM
Cc1[nH]c2nn(-c3ccc(F)cc3)c(=O)c-2c([O-])c1Cc1ccc([N+](=O)[O-])cc1	ZINC000017080524	570926602	/nfs/dbraw/zinc/92/66/02/570926602.db2.gz	RPXJBTOQRWMNOR-UHFFFAOYSA-N	-1	1	394.362	2.954	40	5		GFBBMM
Cc1ccccc1-c1noc(C[N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)n1	ZINC000223581629	211836287	/nfs/dbraw/zinc/83/62/87/211836287.db2.gz	SPVNWVJNKMPZPK-UHFFFAOYSA-N	-1	1	388.405	2.740	40	5		GFBBMM
O=C([O-])CC[C@H](c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000408607993	534495651	/nfs/dbraw/zinc/49/56/51/534495651.db2.gz	LJXZLNKJHFFQOA-LJQANCHMSA-N	-1	1	397.431	2.959	40	5		GFBBMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000005675535	570451158	/nfs/dbraw/zinc/45/11/58/570451158.db2.gz	AUVOMCTZIDSCOP-RIYZIHGNSA-N	-1	1	385.401	2.528	40	5		GFBBMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1NC(C)=O	ZINC000408557062	528589396	/nfs/dbraw/zinc/58/93/96/528589396.db2.gz	KPPYWCDENPYUCO-UHFFFAOYSA-N	-1	1	379.394	2.753	40	5		GFBBMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1NC(C)=O	ZINC000223261378	570991699	/nfs/dbraw/zinc/99/16/99/570991699.db2.gz	LNKVAEZTVYDVDW-UHFFFAOYSA-N	-1	1	379.394	2.753	40	5		GFBBMM
COC(=O)CSc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000225247258	553059024	/nfs/dbraw/zinc/05/90/24/553059024.db2.gz	ITEGJJPVHAAZHL-UHFFFAOYSA-N	-1	1	388.814	2.617	40	5		GFBBMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C)c([N+](=O)[O-])c3)ccc21	ZINC000007360921	570833984	/nfs/dbraw/zinc/83/39/84/570833984.db2.gz	NBHBNMYJMBPLIO-UHFFFAOYSA-N	-1	1	375.406	2.613	40	5		GFBBMM
Cc1c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cccc1[N+](=O)[O-]	ZINC000225675859	553060349	/nfs/dbraw/zinc/06/03/49/553060349.db2.gz	IYOMZSIWWUYCHK-UHFFFAOYSA-N	-1	1	379.419	2.617	40	5		GFBBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCCC1	ZINC000408589178	231070111	/nfs/dbraw/zinc/07/01/11/231070111.db2.gz	DWCONMHRTDNJFQ-UHFFFAOYSA-N	-1	1	389.433	2.940	40	5		GFBBMM