smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1	ZINC000001083119	452645107	/nfs/dbraw/zinc/64/51/07/452645107.db2.gz	CSEGPJKOBMQLKD-NTUHNPAUSA-N	-1	1	330.321	3.487	50	5		EGBAMM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2F)c1	ZINC000003885279	452789109	/nfs/dbraw/zinc/78/91/09/452789109.db2.gz	PRFDEVCGOZKYFW-UHFFFAOYSA-N	-1	1	330.724	3.188	50	5		EGBAMM
CC(C)c1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000004691574	452813488	/nfs/dbraw/zinc/81/34/88/452813488.db2.gz	QDFDLFYOBJVBGK-UHFFFAOYSA-N	-1	1	326.765	3.475	50	5		EGBAMM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(Br)o1	ZINC000000174144	452527054	/nfs/dbraw/zinc/52/70/54/452527054.db2.gz	ZMJXUFKTLMACII-UHFFFAOYSA-N	-1	1	329.081	3.342	50	5		EGBAMM
CCOc1cc([N+](=O)[O-])c(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000001130270	452647461	/nfs/dbraw/zinc/64/74/61/452647461.db2.gz	DFEOIFSOQCCWBC-VZUCSPMQSA-N	-1	1	340.382	3.331	50	5		EGBAMM
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1	ZINC000012445993	453363087	/nfs/dbraw/zinc/36/30/87/453363087.db2.gz	CSEGPJKOBMQLKD-QPEQYQDCSA-N	-1	1	330.321	3.487	50	5		EGBAMM
Cc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000004313580	210168145	/nfs/dbraw/zinc/16/81/45/210168145.db2.gz	WPKKNDUGHUZJJC-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000000304310	209525451	/nfs/dbraw/zinc/52/54/51/209525451.db2.gz	CWJONVGEGYRLGB-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
CSc1cccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000004877427	210310360	/nfs/dbraw/zinc/31/03/60/210310360.db2.gz	GJVICSGQMWGHAY-UHFFFAOYSA-N	-1	1	338.410	3.426	50	5		EGBAMM
CCSc1nnc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1	ZINC000006048840	452917388	/nfs/dbraw/zinc/91/73/88/452917388.db2.gz	QNXXYKIVGANCEO-UHFFFAOYSA-N	-1	1	344.805	3.464	50	5		EGBAMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C	ZINC000000609617	452630487	/nfs/dbraw/zinc/63/04/87/452630487.db2.gz	GDWJGPCVGCFBDT-UHFFFAOYSA-N	-1	1	336.369	3.021	50	5		EGBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl	ZINC000005674849	452894411	/nfs/dbraw/zinc/89/44/11/452894411.db2.gz	QDDROLBKWORAJW-UHFFFAOYSA-N	-1	1	330.724	3.188	50	5		EGBAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1	ZINC000004700285	210252265	/nfs/dbraw/zinc/25/22/65/210252265.db2.gz	VFAFYKJWOVHTBR-UHFFFAOYSA-N	-1	1	330.724	3.188	50	5		EGBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1[N+](=O)[O-]	ZINC000004980351	210348713	/nfs/dbraw/zinc/34/87/13/210348713.db2.gz	UFUOFELWPRAKDS-UHFFFAOYSA-N	-1	1	336.369	3.021	50	5		EGBAMM
CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000000137061	452518176	/nfs/dbraw/zinc/51/81/76/452518176.db2.gz	PNXLSXZPIMXZSX-UHFFFAOYSA-N	-1	1	349.412	3.242	50	5		EGBAMM
CC1(C)C=Cc2cc3c(=O)c4c(O)cc([O-])cc4oc3c(O)c2O1	ZINC000015217369	275808062	/nfs/dbraw/zinc/80/80/62/275808062.db2.gz	WBKWHYDUDXOZIU-UHFFFAOYSA-N	-1	1	326.304	3.247	50	5	endogenous,in-man	EGBAMM
O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	ZINC000000365558	452572762	/nfs/dbraw/zinc/57/27/62/452572762.db2.gz	LUPBKJIGOOWKBG-IZZDOVSWSA-N	-1	1	349.755	3.265	50	5		EGBAMM
CCc1c(C)[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O	ZINC000100691529	219104444	/nfs/dbraw/zinc/10/44/44/219104444.db2.gz	RFRBAXXWXRMZSA-UHFFFAOYSA-N	-1	1	330.369	3.480	50	5		EGBAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000003885218	210083836	/nfs/dbraw/zinc/08/38/36/210083836.db2.gz	ZARAKCIKPBGLMM-UHFFFAOYSA-N	-1	1	342.760	3.058	50	5		EGBAMM
CCCc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	ZINC000017118430	258056726	/nfs/dbraw/zinc/05/67/26/258056726.db2.gz	YYLWCKSVZDAZSS-UHFFFAOYSA-N	-1	1	336.329	3.102	50	5		EGBAMM
CC(C)Cc1nc2oc3c4n[n-]c(=S)n4cnc3c2c2c1CCC2	ZINC000009109138	277513458	/nfs/dbraw/zinc/51/34/58/277513458.db2.gz	ZNDJMUVQLWOVPC-UHFFFAOYSA-N	-1	1	339.424	3.395	50	5		EGBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000000300611	452556054	/nfs/dbraw/zinc/55/60/54/452556054.db2.gz	NFGKUIGBELYRAI-UHFFFAOYSA-N	-1	1	342.760	3.058	50	5		EGBAMM
Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1	ZINC000016662415	453618096	/nfs/dbraw/zinc/61/80/96/453618096.db2.gz	DEPOGRXMFXMBSG-NTUHNPAUSA-N	-1	1	330.321	3.487	50	5		EGBAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)c1	ZINC000004863282	210304992	/nfs/dbraw/zinc/30/49/92/210304992.db2.gz	LMSKADWWFBBOPJ-UHFFFAOYSA-N	-1	1	346.286	3.414	50	5		EGBAMM
Cc1[n-]c2nn(-c3ccccc3)c(=O)c-2c2c3ccccc3oc(=O)c12	ZINC000020085946	258057115	/nfs/dbraw/zinc/05/71/15/258057115.db2.gz	GPMFDVOCJXVRLJ-UHFFFAOYSA-N	-1	1	343.342	3.282	50	5		EGBAMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C	ZINC000004809534	210282849	/nfs/dbraw/zinc/28/28/49/210282849.db2.gz	ISQSXKPTAWKWRV-UHFFFAOYSA-N	-1	1	336.369	3.103	50	5		EGBAMM
CCCc1nnc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1	ZINC000000148966	452522490	/nfs/dbraw/zinc/52/24/90/452522490.db2.gz	OGCPHSQKHBLRMP-UHFFFAOYSA-N	-1	1	326.765	3.305	50	5		EGBAMM
CSc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000000471698	452601948	/nfs/dbraw/zinc/60/19/48/452601948.db2.gz	WAXMWWQWLHEEID-UHFFFAOYSA-N	-1	1	338.410	3.426	50	5		EGBAMM
CC(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2C)cc1	ZINC000004148267	452794564	/nfs/dbraw/zinc/79/45/64/452794564.db2.gz	JWYWAZPSWPLKKI-UHFFFAOYSA-N	-1	1	348.380	3.215	50	5		EGBAMM
CCOc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000004884948	452823765	/nfs/dbraw/zinc/82/37/65/452823765.db2.gz	LAHXOZAMVNTXLM-UHFFFAOYSA-N	-1	1	336.369	3.103	50	5		EGBAMM
O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1	ZINC000000074564	452498120	/nfs/dbraw/zinc/49/81/20/452498120.db2.gz	SWCHXWUUKLUPRQ-UHFFFAOYSA-N	-1	1	330.724	3.188	50	5		EGBAMM
CC(=O)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000104241908	219364610	/nfs/dbraw/zinc/36/46/10/219364610.db2.gz	MCHFZLVGUDDVRO-UHFFFAOYSA-N	-1	1	346.255	3.357	50	5		EGBAMM
CC(C)Oc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000009356439	453251873	/nfs/dbraw/zinc/25/18/73/453251873.db2.gz	FRYYQCYASWDBJR-UHFFFAOYSA-N	-1	1	336.369	3.183	50	5		EGBAMM
COc1ccc2cc(-c3nc4cc([N+](=O)[O-])ccc4[n-]3)c(=O)oc2c1	ZINC000020615294	274141298	/nfs/dbraw/zinc/14/12/98/274141298.db2.gz	MFPUELBBTUERCN-UHFFFAOYSA-N	-1	1	337.291	3.253	50	5		EGBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000000300510	452556883	/nfs/dbraw/zinc/55/68/83/452556883.db2.gz	KMPUFZOQPWJJTG-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
COc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000004957265	452828338	/nfs/dbraw/zinc/82/83/38/452828338.db2.gz	YTJKNXALBVFZGP-UHFFFAOYSA-N	-1	1	342.760	3.058	50	5		EGBAMM
CCOc1c(O)ccc(C=C2SC(=S)[N-]C2=O)c1[N+](=O)[O-]	ZINC000013522341	453467821	/nfs/dbraw/zinc/46/78/21/453467821.db2.gz	JHIXMNZIIKALPE-YVMONPNESA-N	-1	1	326.355	3.028	50	5		EGBAMM
O=C1[N-]C(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1	ZINC000009242531	211058794	/nfs/dbraw/zinc/05/87/94/211058794.db2.gz	BIJGFMMTEHNIPL-KPKJPENVSA-N	-1	1	343.320	3.106	50	5		EGBAMM
Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000004764925	210274567	/nfs/dbraw/zinc/27/45/67/210274567.db2.gz	BPSDLWMUHQRDOC-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
CCOc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])s2)c([N+](=O)[O-])c1	ZINC000005165826	452842373	/nfs/dbraw/zinc/84/23/73/452842373.db2.gz	DLIJSSTVZQVKOX-UHFFFAOYSA-N	-1	1	337.313	3.216	50	5		EGBAMM
CC(C)n1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc21	ZINC000009234973	211056978	/nfs/dbraw/zinc/05/69/78/211056978.db2.gz	GQPDIZDIPDMPAB-BQYQJAHWSA-N	-1	1	340.339	3.090	50	5		EGBAMM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000005212293	452848221	/nfs/dbraw/zinc/84/82/21/452848221.db2.gz	CNZQESBPARGYEP-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
O=[N+]([O-])c1cc([N-]S(=O)(=O)Cc2ccccc2)ccc1Cl	ZINC000000304091	452559132	/nfs/dbraw/zinc/55/91/32/452559132.db2.gz	XAFVLPBDKNRLMK-UHFFFAOYSA-N	-1	1	326.761	3.190	50	5		EGBAMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-]	ZINC000004997272	210354634	/nfs/dbraw/zinc/35/46/34/210354634.db2.gz	FHSBLENPNWHXEW-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000003833417	210077957	/nfs/dbraw/zinc/07/79/57/210077957.db2.gz	DRNZHAGXISERCA-UHFFFAOYSA-N	-1	1	336.369	3.103	50	5		EGBAMM
CC(C)c1nnc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1	ZINC000004072259	210113600	/nfs/dbraw/zinc/11/36/00/210113600.db2.gz	ZMSLDXVXBNWNCN-UHFFFAOYSA-N	-1	1	326.765	3.475	50	5		EGBAMM
O=C(Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1[O-]	ZINC000005077587	210384315	/nfs/dbraw/zinc/38/43/15/210384315.db2.gz	NZEHNWSBBPABMV-UHFFFAOYSA-N	-1	1	337.129	3.315	50	5		EGBAMM
O=C1[N-]C(=S)NC1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	ZINC000000071245	452498573	/nfs/dbraw/zinc/49/85/73/452498573.db2.gz	SVJAJAUTZDPULR-IZZDOVSWSA-N	-1	1	349.755	3.265	50	5		EGBAMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)Cc1ccccc1Cl	ZINC000004742282	210266200	/nfs/dbraw/zinc/26/62/00/210266200.db2.gz	DSPFVQPPWBNZKZ-UHFFFAOYSA-N	-1	1	340.788	3.499	50	5		EGBAMM
COc1ccccc1[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000101629036	219147626	/nfs/dbraw/zinc/14/76/26/219147626.db2.gz	QNEPQFAZPXCLCO-UHFFFAOYSA-N	-1	1	334.244	3.163	50	5		EGBAMM
O=C1c2cccc3c2c(ccc3[N+](=O)[O-])C(=O)N1c1ccccc1[O-]	ZINC000000476083	452604087	/nfs/dbraw/zinc/60/40/87/452604087.db2.gz	MHNUJISEUGNKAV-UHFFFAOYSA-N	-1	1	334.287	3.254	50	5		EGBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000005126794	210395599	/nfs/dbraw/zinc/39/55/99/210395599.db2.gz	ROFRQJPVFIKTEO-UHFFFAOYSA-N	-1	1	344.751	3.497	50	5		EGBAMM
Cc1cc(C)c([N-]c2ccc([N+](=O)[O-])c3nonc32)c([N+](=O)[O-])c1	ZINC000066091775	215008882	/nfs/dbraw/zinc/00/88/82/215008882.db2.gz	AOTXJQKDSQXQJJ-UHFFFAOYSA-N	-1	1	329.272	3.400	50	5		EGBAMM
CCSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1	ZINC000002780033	452722250	/nfs/dbraw/zinc/72/22/50/452722250.db2.gz	KHBSAUFYKIBUGK-UHFFFAOYSA-N	-1	1	344.805	3.464	50	5		EGBAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)c(C)c1	ZINC000000304396	452558760	/nfs/dbraw/zinc/55/87/60/452558760.db2.gz	UEAOPPVMFFDYQD-UHFFFAOYSA-N	-1	1	338.360	3.460	50	5		EGBAMM
CCSc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000002901332	452734325	/nfs/dbraw/zinc/73/43/25/452734325.db2.gz	HEJSYXDIPJHVGQ-UHFFFAOYSA-N	-1	1	344.805	3.464	50	5		EGBAMM
CC1(C)Cc2nc3sc4c5n[n-]c(=S)n5cnc4c3cc2CO1	ZINC000000327593	452564469	/nfs/dbraw/zinc/56/44/69/452564469.db2.gz	QAFVPCROHUACFV-UHFFFAOYSA-N	-1	1	343.437	3.401	50	5		EGBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000004084687	210116473	/nfs/dbraw/zinc/11/64/73/210116473.db2.gz	GSRWVBTULWOSBC-UHFFFAOYSA-N	-1	1	326.761	3.357	50	5		EGBAMM
Cc1ccc(C)c([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000003879002	210083060	/nfs/dbraw/zinc/08/30/60/210083060.db2.gz	VXTLIDMNIAHTMH-UHFFFAOYSA-N	-1	1	329.272	3.400	50	5		EGBAMM
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1Cl	ZINC000000300685	452557310	/nfs/dbraw/zinc/55/73/10/452557310.db2.gz	NORWOIACXHMAEL-UHFFFAOYSA-N	-1	1	330.724	3.188	50	5		EGBAMM
CSc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000002885183	452733549	/nfs/dbraw/zinc/73/35/49/452733549.db2.gz	MBNIHDMBTNGJEM-UHFFFAOYSA-N	-1	1	338.410	3.426	50	5		EGBAMM
COc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1C	ZINC000004978621	210346782	/nfs/dbraw/zinc/34/67/82/210346782.db2.gz	CJJQLPJBFBBBKR-UHFFFAOYSA-N	-1	1	336.369	3.021	50	5		EGBAMM
CC(C)c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1	ZINC000000476583	452604337	/nfs/dbraw/zinc/60/43/37/452604337.db2.gz	KXEKLCGHDYKZKA-UHFFFAOYSA-N	-1	1	326.765	3.475	50	5		EGBAMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000000613041	452631870	/nfs/dbraw/zinc/63/18/70/452631870.db2.gz	CCEWJXHRQRZDHX-UHFFFAOYSA-N	-1	1	342.760	3.058	50	5		EGBAMM