smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](Cc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1)c1ccccc1	ZINC000009095398	569391506	/nfs/dbraw/zinc/39/15/06/569391506.db2.gz	FWHPKSLWLFXJHZ-NSHDSACASA-N	-1	1	402.863	4.698	50	5		HJBAMM
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1	ZINC000001207982	568823378	/nfs/dbraw/zinc/82/33/78/568823378.db2.gz	UWWYKGJIDJIUTQ-DHZHZOJOSA-N	-1	1	401.378	4.761	50	5		HJBAMM
Cc1ccc2oc(-c3cc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3[O-])nc2c1	ZINC000001208980	568823613	/nfs/dbraw/zinc/82/36/13/568823613.db2.gz	YFVAYMWJYDWLRY-UHFFFAOYSA-N	-1	1	403.394	4.978	50	5		HJBAMM
Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)c1[N+](=O)[O-]	ZINC000021112438	568668322	/nfs/dbraw/zinc/66/83/22/568668322.db2.gz	WNRBJZNLFBNEEX-JXMROGBWSA-N	-1	1	419.846	4.516	50	5		HJBAMM
Cc1cc([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000138468930	569112796	/nfs/dbraw/zinc/11/27/96/569112796.db2.gz	YTSKLXJSTGYIHS-LJQANCHMSA-N	-1	1	408.435	4.920	50	5		HJBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C[C@@H](C)CC4)cc1[N+](=O)[O-]	ZINC000004149965	568946718	/nfs/dbraw/zinc/94/67/18/568946718.db2.gz	OGUZPMXAEPZNPF-LBPRGKRZSA-N	-1	1	400.456	4.575	50	5		HJBAMM
C[C@H]1CCc2c(sc3nc(-c4ccc(-c5cccc([N+](=O)[O-])c5)o4)[n-]c(=O)c23)C1	ZINC000001137493	568773531	/nfs/dbraw/zinc/77/35/31/568773531.db2.gz	XZRZTEHRNSVFAV-NSHDSACASA-N	-1	1	407.451	4.945	50	5		HJBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000033155018	527374411	/nfs/dbraw/zinc/37/44/11/527374411.db2.gz	NYJNYDIKKAUJBU-AUWJEWJLSA-N	-1	1	403.397	4.624	50	5		HJBAMM
O=C([N-]c1nnc(SCc2ccc(F)cc2)s1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000003256730	568868439	/nfs/dbraw/zinc/86/84/39/568868439.db2.gz	LNLKQKIYJGLZGV-UHFFFAOYSA-N	-1	1	424.866	4.783	50	5		HJBAMM
COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c([O-])c2)cc1[N+](=O)[O-]	ZINC000001210636	568824451	/nfs/dbraw/zinc/82/44/51/568824451.db2.gz	IVYBOXRTPRNCKG-UHFFFAOYSA-N	-1	1	421.434	4.838	50	5		HJBAMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccc([N+](=O)[O-])cc1	ZINC000000993792	568759800	/nfs/dbraw/zinc/75/98/00/568759800.db2.gz	DBLKPPFNVIBTQA-CXUHLZMHSA-N	-1	1	402.453	4.512	50	5		HJBAMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccccc1[N+](=O)[O-]	ZINC000000993778	568760888	/nfs/dbraw/zinc/76/08/88/568760888.db2.gz	XZBWWVIZGOMHTD-CXUHLZMHSA-N	-1	1	402.453	4.512	50	5		HJBAMM
O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1cc(Cl)ccc1[O-]	ZINC000001208826	568823610	/nfs/dbraw/zinc/82/36/10/568823610.db2.gz	NRZDCJVNSMBYBL-UHFFFAOYSA-N	-1	1	410.769	4.547	50	5		HJBAMM
Cc1[n-]c2nn(-c3ccccc3)c(=O)c-2c2c3cc(Cl)cc(Cl)c3oc(=O)c12	ZINC000020085956	558331065	/nfs/dbraw/zinc/33/10/65/558331065.db2.gz	VYGSVQSOXCIPHX-UHFFFAOYSA-N	-1	1	412.232	4.589	50	5		HJBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000002912822	568815743	/nfs/dbraw/zinc/81/57/43/568815743.db2.gz	NYJNYDIKKAUJBU-VGOFMYFVSA-N	-1	1	403.397	4.624	50	5		HJBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C[C@H](C)CC4)cc1[N+](=O)[O-]	ZINC000004149966	568946657	/nfs/dbraw/zinc/94/66/57/568946657.db2.gz	OGUZPMXAEPZNPF-GFCCVEGCSA-N	-1	1	400.456	4.575	50	5		HJBAMM
Cc1cc(C)c([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000003359967	568887564	/nfs/dbraw/zinc/88/75/64/568887564.db2.gz	FFLULBWWFUUHKX-UHFFFAOYSA-N	-1	1	408.785	4.685	50	5		HJBAMM
O=C1[N-]C(=O)C(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)S1	ZINC000004106724	568943497	/nfs/dbraw/zinc/94/34/97/568943497.db2.gz	BILDSJONPOTAMI-AUWJEWJLSA-N	-1	1	410.329	4.730	50	5		HJBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C)cc3)cc2)cc1[N+](=O)[O-]	ZINC000006623466	569075165	/nfs/dbraw/zinc/07/51/65/569075165.db2.gz	GRZRZZZJTPIXFQ-UHFFFAOYSA-N	-1	1	414.439	4.505	50	5		HJBAMM
Cc1ccc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C)c4)cc3[O-])nc2c1	ZINC000001296648	568913054	/nfs/dbraw/zinc/91/30/54/568913054.db2.gz	PUPLLAYPQVXLEM-UHFFFAOYSA-N	-1	1	403.394	4.978	50	5		HJBAMM
CCOc1ccc(Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])cc1	ZINC000089991158	569271166	/nfs/dbraw/zinc/27/11/66/569271166.db2.gz	DBUOOTCOKWAGKG-UHFFFAOYSA-N	-1	1	413.455	4.538	50	5		HJBAMM
C[C@H](Cc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1)c1ccccc1	ZINC000009095399	569391498	/nfs/dbraw/zinc/39/14/98/569391498.db2.gz	FWHPKSLWLFXJHZ-LLVKDONJSA-N	-1	1	402.863	4.698	50	5		HJBAMM
CCCCCCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000004714329	557586084	/nfs/dbraw/zinc/58/60/84/557586084.db2.gz	SYAWVZIMRVSBCH-UHFFFAOYSA-N	-1	1	421.475	4.524	50	5		HJBAMM
O=C([N-]c1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000004173922	568948317	/nfs/dbraw/zinc/94/83/17/568948317.db2.gz	FRBDHOGVQPSFBY-UHFFFAOYSA-N	-1	1	418.906	4.820	50	5		HJBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@H](C)CC3	ZINC000005508715	560600006	/nfs/dbraw/zinc/60/00/06/560600006.db2.gz	PRDZMCHCLZXAGL-GFCCVEGCSA-N	-1	1	400.456	4.575	50	5		HJBAMM
Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000002958940	568828964	/nfs/dbraw/zinc/82/89/64/568828964.db2.gz	QKMXOUIYSCWMDZ-GZTJUZNOSA-N	-1	1	416.480	4.690	50	5		HJBAMM
Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000027531608	569366919	/nfs/dbraw/zinc/36/69/19/569366919.db2.gz	HXXYQAGBNXKJJY-GZTJUZNOSA-N	-1	1	416.480	4.690	50	5		HJBAMM
Cc1cc2nc(-c3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])oc2c(C)c1	ZINC000261492901	568820563	/nfs/dbraw/zinc/82/05/63/568820563.db2.gz	MPCFIZGWGQWEQT-UHFFFAOYSA-N	-1	1	403.394	4.978	50	5		HJBAMM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc(OC(F)(F)F)cc1	ZINC000524734699	569213665	/nfs/dbraw/zinc/21/36/65/569213665.db2.gz	FDRSIXSNTYFOOC-UHFFFAOYSA-N	-1	1	415.327	4.845	50	5		HJBAMM
C[C@@H]1CCc2c(sc3nc(-c4ccc(-c5cccc([N+](=O)[O-])c5)o4)[n-]c(=O)c23)C1	ZINC000001137494	568773542	/nfs/dbraw/zinc/77/35/42/568773542.db2.gz	XZRZTEHRNSVFAV-LLVKDONJSA-N	-1	1	407.451	4.945	50	5		HJBAMM
Cc1ccc2nc(-c3ccc(-n4[n-]c(-c5cccc([N+](=O)[O-])c5)cc4=O)cc3)[nH]c2c1	ZINC000004113039	568944195	/nfs/dbraw/zinc/94/41/95/568944195.db2.gz	FAGVJVIHDVHUGU-UHFFFAOYSA-N	-1	1	411.421	4.588	50	5		HJBAMM
Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000009730556	571282887	/nfs/dbraw/zinc/28/28/87/571282887.db2.gz	HXXYQAGBNXKJJY-BOPFTXTBSA-N	-1	1	416.480	4.690	50	5		HJBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@@H](C)CC3	ZINC000005508714	560600003	/nfs/dbraw/zinc/60/00/03/560600003.db2.gz	PRDZMCHCLZXAGL-LBPRGKRZSA-N	-1	1	400.456	4.575	50	5		HJBAMM
CCOC(=O)c1sc(-c2ccccc2)cc1[N-]C(=O)c1ccc([N+](=O)[O-])s1	ZINC000003218409	568847060	/nfs/dbraw/zinc/84/70/60/568847060.db2.gz	TVOCYKZMHYTCDF-UHFFFAOYSA-N	-1	1	402.453	4.814	50	5		HJBAMM
CSc1nc2c(sc3nc(CC(C)C)c4c(c32)CCC4)c2n[n-]c(=S)n21	ZINC000006238926	569034367	/nfs/dbraw/zinc/03/43/67/569034367.db2.gz	RPUXXQLNWYOWLS-UHFFFAOYSA-N	-1	1	401.586	4.959	50	5		HJBAMM
O=C([N-]c1nnc(SCc2ccc(Cl)cc2)s1)c1csc([N+](=O)[O-])c1	ZINC000040140373	571191570	/nfs/dbraw/zinc/19/15/70/571191570.db2.gz	JQCDMAGUYUIBRJ-UHFFFAOYSA-N	-1	1	412.905	4.706	50	5		HJBAMM
Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)c1[N+](=O)[O-]	ZINC000021112429	568668393	/nfs/dbraw/zinc/66/83/93/568668393.db2.gz	AFKTZZGRYASLHE-NYYWCZLTSA-N	-1	1	419.846	4.516	50	5		HJBAMM
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1	ZINC000001208238	568823387	/nfs/dbraw/zinc/82/33/87/568823387.db2.gz	FSRQLKXIERYZJV-DHZHZOJOSA-N	-1	1	401.378	4.761	50	5		HJBAMM
CCOc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-]	ZINC000001206291	568823592	/nfs/dbraw/zinc/82/35/92/568823592.db2.gz	BWKRNUTUDCIQMG-UHFFFAOYSA-N	-1	1	419.393	4.760	50	5		HJBAMM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc(Br)cc1	ZINC000263587238	568882625	/nfs/dbraw/zinc/88/26/25/568882625.db2.gz	DTVXEIZFCBIKCL-UHFFFAOYSA-N	-1	1	410.227	4.708	50	5		HJBAMM
CSc1cccc(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1	ZINC000009707586	571280710	/nfs/dbraw/zinc/28/07/10/571280710.db2.gz	VAEWZSLYFODMOV-UHFFFAOYSA-N	-1	1	412.452	4.834	50	5		HJBAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccccc1[N+](=O)[O-]	ZINC000000974622	568759555	/nfs/dbraw/zinc/75/95/55/568759555.db2.gz	ZUQJLPGNCZGQPD-CXUHLZMHSA-N	-1	1	402.453	4.512	50	5		HJBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1	ZINC000015856585	569014062	/nfs/dbraw/zinc/01/40/62/569014062.db2.gz	MFCRXJWCQCEKLH-SFQUDFHCSA-N	-1	1	416.480	4.772	50	5		HJBAMM
CSc1ccc(S(=O)(=O)[N-]c2ccc3sc4ccccc4c(=O)c3c2)cc1	ZINC000004624685	557573803	/nfs/dbraw/zinc/57/38/03/557573803.db2.gz	KTKDGXHCEMHYCY-UHFFFAOYSA-N	-1	1	413.545	4.937	50	5		HJBAMM
Cc1cc(CSc2ccccc2)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000005027815	559229688	/nfs/dbraw/zinc/22/96/88/559229688.db2.gz	MVLXYXFNRHYFFZ-UHFFFAOYSA-N	-1	1	414.508	4.996	50	5		HJBAMM
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)[N-]c2nnc(C(C)C)s2)cc1	ZINC000030597531	568873697	/nfs/dbraw/zinc/87/36/97/568873697.db2.gz	BRXSWXDYIXYLOY-UHFFFAOYSA-N	-1	1	414.443	4.623	50	5		HJBAMM
Cc1cc([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000138469176	569112722	/nfs/dbraw/zinc/11/27/22/569112722.db2.gz	YTSKLXJSTGYIHS-IBGZPJMESA-N	-1	1	408.435	4.920	50	5		HJBAMM
O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1	ZINC000001206723	568823273	/nfs/dbraw/zinc/82/32/73/568823273.db2.gz	QKJIQGBJUWJYMP-UHFFFAOYSA-N	-1	1	421.434	4.595	50	5		HJBAMM
O=[N+]([O-])c1ccc([O-])c(C23CC4CC(C2)CC(c2cc([N+](=O)[O-])ccc2O)(C4)C3)c1	ZINC000012428559	569401172	/nfs/dbraw/zinc/40/11/72/569401172.db2.gz	SOBGCFKNINSGNC-UHFFFAOYSA-N	-1	1	410.426	4.704	50	5		HJBAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)c1	ZINC000005050555	559237365	/nfs/dbraw/zinc/23/73/65/559237365.db2.gz	UDTLDATVMJZOCO-UHFFFAOYSA-N	-1	1	400.481	4.688	50	5		HJBAMM
O=C([N-]c1nnc(-c2ccc3c(c2)CCCC3)o1)c1cc2cc([N+](=O)[O-])ccc2s1	ZINC000009427925	571257907	/nfs/dbraw/zinc/25/79/07/571257907.db2.gz	FQTYXGGHUNLBGV-UHFFFAOYSA-N	-1	1	420.450	4.991	50	5		HJBAMM
O=C1[N-]C(=S)SC1=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000002911019	568815608	/nfs/dbraw/zinc/81/56/08/568815608.db2.gz	NJJKMLKEWRZUDT-VGOFMYFVSA-N	-1	1	403.397	4.624	50	5		HJBAMM
O=c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000001799813	569053153	/nfs/dbraw/zinc/05/31/53/569053153.db2.gz	VFNGEUJYPQVTEW-UHFFFAOYSA-N	-1	1	420.333	4.774	50	5		HJBAMM
O=C1[N-]C(=S)SC1=Cc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000016214032	569029921	/nfs/dbraw/zinc/02/99/21/569029921.db2.gz	IQCTUILPNRVICQ-YBEGLDIGSA-N	-1	1	408.464	4.777	50	5		HJBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)cc1[N+](=O)[O-]	ZINC000004817979	559068952	/nfs/dbraw/zinc/06/89/52/559068952.db2.gz	NRPUZZWVEWAXMJ-UHFFFAOYSA-N	-1	1	414.508	4.996	50	5		HJBAMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCc1ccccc1[N+](=O)[O-]	ZINC000033708934	559231901	/nfs/dbraw/zinc/23/19/01/559231901.db2.gz	XZBWWVIZGOMHTD-SXGWCWSVSA-N	-1	1	402.453	4.512	50	5		HJBAMM
Cc1cc2nc(-c3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])oc2cc1C	ZINC000001210896	568824440	/nfs/dbraw/zinc/82/44/40/568824440.db2.gz	UCLPVSYXQVYYCA-UHFFFAOYSA-N	-1	1	403.394	4.978	50	5		HJBAMM
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)c1	ZINC000009540198	571267462	/nfs/dbraw/zinc/26/74/62/571267462.db2.gz	WRDAZIGQBKXTCT-UHFFFAOYSA-N	-1	1	415.176	4.721	50	5		HJBAMM
O=c1oc2cc(OCc3ccccc3)ccc2cc1-c1nc2cc([N+](=O)[O-])ccc2[n-]1	ZINC000020615288	568637996	/nfs/dbraw/zinc/63/79/96/568637996.db2.gz	FLUMSXIYPAOGFW-UHFFFAOYSA-N	-1	1	413.389	4.824	50	5		HJBAMM
O=C1[N-]C(=S)SC1=Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000035315154	569031335	/nfs/dbraw/zinc/03/13/35/569031335.db2.gz	GWVNLRQBKQFJBV-AUWJEWJLSA-N	-1	1	403.397	4.624	50	5		HJBAMM