smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H](NC(=O)c1c([O-])cccc1F)c1cccc([N+](=O)[O-])c1	ZINC000128393007	284373785	/nfs/dbraw/zinc/37/37/85/284373785.db2.gz	FNVHFMLMOQFLBH-ZDUSSCGKSA-N	-1	1	318.304	3.321	10	5		DGBEMM
CCOc1ncnc([N-]c2cccc3cccnc32)c1[N+](=O)[O-]	ZINC000040626389	183110467	/nfs/dbraw/zinc/11/04/67/183110467.db2.gz	IICQKVYRBAIOOC-UHFFFAOYSA-N	-1	1	311.301	3.075	10	5		DGBEMM
Cc1cc(NCCn2c(C3CC3)n[n-]c2=S)ccc1[N+](=O)[O-]	ZINC000092663507	400191453	/nfs/dbraw/zinc/19/14/53/400191453.db2.gz	NJZUJUFTPHXJER-UHFFFAOYSA-N	-1	1	319.390	3.147	10	5		DGBEMM
CC[C@H](NC(=O)c1ccc([O-])cc1F)c1cccc([N+](=O)[O-])c1	ZINC000181253200	529567606	/nfs/dbraw/zinc/56/76/06/529567606.db2.gz	BEDSSPOXTCEUIL-HNNXBMFYSA-N	-1	1	318.304	3.321	10	5		DGBEMM
O=[N+]([O-])c1cc(-c2nnc(-c3cccc(Cl)c3)[nH]2)ccc1[O-]	ZINC000072237680	191080466	/nfs/dbraw/zinc/08/04/66/191080466.db2.gz	OSFDVBUBXVJBOI-UHFFFAOYSA-N	-1	1	316.704	3.406	10	5		DGBEMM
Cc1noc(C2CC2)c1[N-]C(=O)c1cc([N+](=O)[O-])c(C)s1	ZINC000156704774	432603634	/nfs/dbraw/zinc/60/36/34/432603634.db2.gz	QWJUETAGIPYRPB-UHFFFAOYSA-N	-1	1	307.331	3.391	10	5		DGBEMM
CCc1cc(=O)[n-]c(S[C@H](C)c2cccc([N+](=O)[O-])c2)n1	ZINC000188093397	432704466	/nfs/dbraw/zinc/70/44/66/432704466.db2.gz	VBEOJNKVXKDJEO-SECBINFHSA-N	-1	1	305.359	3.094	10	5		DGBEMM
CC(C)c1ccc(Oc2[n-]cnc(=NN(C)C)c2[N+](=O)[O-])cc1	ZINC000040610983	183108570	/nfs/dbraw/zinc/10/85/70/183108570.db2.gz	YVTBZMZGSRYGHL-UHFFFAOYSA-N	-1	1	317.349	3.189	10	5		DGBEMM
COc1cc(=O)c2c([O-])c(-c3ccc([N+](=O)[O-])cc3)coc-2c1	ZINC000090527699	185300682	/nfs/dbraw/zinc/30/06/82/185300682.db2.gz	PEEOIEYZYGKGAG-UHFFFAOYSA-N	-1	1	313.265	3.082	10	5		DGBEMM
O=[N+]([O-])c1cc(-c2nnc(-c3ccc(Cl)cc3)[nH]2)ccc1[O-]	ZINC000072237682	191080262	/nfs/dbraw/zinc/08/02/62/191080262.db2.gz	CKRKLMXJPPVVHJ-UHFFFAOYSA-N	-1	1	316.704	3.406	10	5		DGBEMM
O=[N+]([O-])c1cc(-c2nc(-c3ccc(Cl)cc3)n[nH]2)ccc1[O-]	ZINC000072237682	191080264	/nfs/dbraw/zinc/08/02/64/191080264.db2.gz	CKRKLMXJPPVVHJ-UHFFFAOYSA-N	-1	1	316.704	3.406	10	5		DGBEMM
O=[N+]([O-])c1cc(Br)cc2nc(C(F)(F)F)[n-]c21	ZINC000005425285	285081938	/nfs/dbraw/zinc/08/19/38/285081938.db2.gz	USUPLSWSXSTERT-UHFFFAOYSA-N	-1	1	310.029	3.252	10	5		DGBEMM
Cc1cnc(SCc2cc([N+](=O)[O-])ccc2Cl)[n-]c1=O	ZINC000312621393	1199752916	/nfs/dbraw/zinc/75/29/16/1199752916.db2.gz	VDYDLATVELSQLX-UHFFFAOYSA-N	-1	1	311.750	3.345	10	5		DGBEMM
COC(=O)c1ccc2oc3c([O-])cc(SC)cc3c(=O)c2c1	ZINC000139015417	400603118	/nfs/dbraw/zinc/60/31/18/400603118.db2.gz	SKZNSORYDKHIBZ-UHFFFAOYSA-N	-1	1	316.334	3.160	10	5		DGBEMM
CCc1cc(=O)[n-]c(S[C@@H](C)c2cccc([N+](=O)[O-])c2)n1	ZINC000188093375	432703364	/nfs/dbraw/zinc/70/33/64/432703364.db2.gz	VBEOJNKVXKDJEO-VIFPVBQESA-N	-1	1	305.359	3.094	10	5		DGBEMM
O=c1cc(C2CC2)nc(SCc2c(F)cccc2[N+](=O)[O-])[n-]1	ZINC000188131627	432707986	/nfs/dbraw/zinc/70/79/86/432707986.db2.gz	KKIICRMBVZAXRO-UHFFFAOYSA-N	-1	1	321.333	3.399	10	5		DGBEMM
CCc1noc(C)c1[N-]C(=O)c1cccc(SC)c1[N+](=O)[O-]	ZINC000186891242	165066050	/nfs/dbraw/zinc/06/60/50/165066050.db2.gz	OGWYJPCFSTWZMX-UHFFFAOYSA-N	-1	1	321.358	3.428	10	5		DGBEMM
CC(C)c1[nH]ncc1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000193807096	432499189	/nfs/dbraw/zinc/49/91/89/432499189.db2.gz	VOTQIKFMGRYEJN-UHFFFAOYSA-N	-1	1	324.724	3.053	10	5		DGBEMM
Cc1cnc(SCc2ccc(Cl)c([N+](=O)[O-])c2)[n-]c1=O	ZINC000312551698	1199753545	/nfs/dbraw/zinc/75/35/45/1199753545.db2.gz	MDDXKARLKSDYJR-UHFFFAOYSA-N	-1	1	311.750	3.345	10	5		DGBEMM
CCc1noc(C)c1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000121081521	622128130	/nfs/dbraw/zinc/12/81/30/622128130.db2.gz	PFMGCXJYYVIEGD-UHFFFAOYSA-N	-1	1	309.709	3.359	10	5		DGBEMM
CCc1noc(C)c1[N-]C(=O)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000127006765	284324243	/nfs/dbraw/zinc/32/42/43/284324243.db2.gz	YGLUBDUXRQGNAK-UHFFFAOYSA-N	-1	1	309.709	3.359	10	5		DGBEMM
O=[N+]([O-])c1c(Cl)ncnc1[N-]c1cccc2cccnc21	ZINC000040571267	183104531	/nfs/dbraw/zinc/10/45/31/183104531.db2.gz	DFSFFAKUPZYRSU-UHFFFAOYSA-N	-1	1	301.693	3.330	10	5		DGBEMM
CCCNc1ncnc([N-]c2cc(F)ccc2F)c1[N+](=O)[O-]	ZINC000040597165	183107097	/nfs/dbraw/zinc/10/70/97/183107097.db2.gz	YPKUSDKNADMHBG-UHFFFAOYSA-N	-1	1	309.276	3.229	10	5		DGBEMM
O=C(Nc1cc(F)ccc1[O-])c1c[nH]c2ccc([N+](=O)[O-])cc12	ZINC000174873169	312766347	/nfs/dbraw/zinc/76/63/47/312766347.db2.gz	QTCUGLUFLJTIOB-UHFFFAOYSA-N	-1	1	315.260	3.173	10	5		DGBEMM
O=c1cc(C2CC2)nc(SCc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000188130401	432708297	/nfs/dbraw/zinc/70/82/97/432708297.db2.gz	QILCZEOMCLREMS-UHFFFAOYSA-N	-1	1	303.343	3.260	10	5		DGBEMM
O=c1cc(C2CC2)nc(SCc2ccccc2[N+](=O)[O-])[n-]1	ZINC000188132160	263688700	/nfs/dbraw/zinc/68/87/00/263688700.db2.gz	LQVYUHJEAXSBQR-UHFFFAOYSA-N	-1	1	303.343	3.260	10	5		DGBEMM
Cc1ccc(Oc2[n-]cnc(=NNC(C)(C)C)c2[N+](=O)[O-])cc1	ZINC000040659774	183114831	/nfs/dbraw/zinc/11/48/31/183114831.db2.gz	XMNUNDUNVVMCHK-UHFFFAOYSA-N	-1	1	317.349	3.201	10	5		DGBEMM
CC(C)Oc1ncnc([N-]c2ccc(F)cc2F)c1[N+](=O)[O-]	ZINC000040659675	183114845	/nfs/dbraw/zinc/11/48/45/183114845.db2.gz	UWASTSXZICHKRL-UHFFFAOYSA-N	-1	1	310.260	3.194	10	5		DGBEMM
CC[C@@H]([N-]C(=O)C(F)(F)C(F)F)c1cccc([N+](=O)[O-])c1	ZINC000177801712	432663391	/nfs/dbraw/zinc/66/33/91/432663391.db2.gz	MCALVWSFXJASEL-SECBINFHSA-N	-1	1	308.231	3.063	10	5		DGBEMM
CCN(CC)c1ncnc([N-]c2cc(F)ccc2F)c1[N+](=O)[O-]	ZINC000040608214	183108606	/nfs/dbraw/zinc/10/86/06/183108606.db2.gz	AHHRXPAQTHOPFD-UHFFFAOYSA-N	-1	1	323.303	3.253	10	5		DGBEMM
CCc1noc(C)c1[N-]C(=O)c1cc(SC)ccc1[N+](=O)[O-]	ZINC000120849725	195249643	/nfs/dbraw/zinc/24/96/43/195249643.db2.gz	WOZDIYURQNIVSR-UHFFFAOYSA-N	-1	1	321.358	3.428	10	5		DGBEMM
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1[O-]	ZINC000015773014	182015315	/nfs/dbraw/zinc/01/53/15/182015315.db2.gz	VSEYMBZJMCMEAJ-UHFFFAOYSA-N	-1	1	315.310	3.162	10	5		DGBEMM
CCc1noc(C)c1[N-]C(=O)c1cc(F)cc(C)c1[N+](=O)[O-]	ZINC000120916566	622047743	/nfs/dbraw/zinc/04/77/43/622047743.db2.gz	MSDBAFFRQSQZPX-UHFFFAOYSA-N	-1	1	307.281	3.153	10	5		DGBEMM
CC[C@@H](NC(=O)c1ccc([O-])cc1F)c1cccc([N+](=O)[O-])c1	ZINC000181253218	529670316	/nfs/dbraw/zinc/67/03/16/529670316.db2.gz	BEDSSPOXTCEUIL-OAHLLOKOSA-N	-1	1	318.304	3.321	10	5		DGBEMM
Cc1oc2ncnc([N-]C(=O)c3ccc([N+](=O)[O-])s3)c2c1C	ZINC000118202215	431590363	/nfs/dbraw/zinc/59/03/63/431590363.db2.gz	PEYLFVYTWXMVFW-UHFFFAOYSA-N	-1	1	318.314	3.062	10	5		DGBEMM
O=c1cc(C2CC2)nc(SCc2cccc([N+](=O)[O-])c2)[n-]1	ZINC000188130932	432707226	/nfs/dbraw/zinc/70/72/26/432707226.db2.gz	UVAKUQWXFHHMRV-UHFFFAOYSA-N	-1	1	303.343	3.260	10	5		DGBEMM
CC[C@@H](NC(=O)c1c([O-])cccc1F)c1cccc([N+](=O)[O-])c1	ZINC000128393244	284373979	/nfs/dbraw/zinc/37/39/79/284373979.db2.gz	FNVHFMLMOQFLBH-CYBMUJFWSA-N	-1	1	318.304	3.321	10	5		DGBEMM
O=c1[n-]cnc(Nc2ccc(Oc3ccccc3)cc2)c1[N+](=O)[O-]	ZINC000040659873	183114806	/nfs/dbraw/zinc/11/48/06/183114806.db2.gz	YOANGRMIGZCRDC-UHFFFAOYSA-N	-1	1	324.296	3.214	10	5		DGBEMM
CC(C)Nc1ncnc([N-]c2cc(F)ccc2F)c1[N+](=O)[O-]	ZINC000040597761	183107565	/nfs/dbraw/zinc/10/75/65/183107565.db2.gz	ZRYPUJCIBPMKEU-UHFFFAOYSA-N	-1	1	309.276	3.227	10	5		DGBEMM
Cc1ccc([N-]c2ncnc(NC(C)(C)C)c2[N+](=O)[O-])nc1	ZINC000040581860	183105084	/nfs/dbraw/zinc/10/50/84/183105084.db2.gz	NSQWPUHNKFKJLE-UHFFFAOYSA-N	-1	1	302.338	3.042	10	5		DGBEMM
Cc1cc(Oc2[n-]cnc(=NN(C)C)c2[N+](=O)[O-])ccc1Cl	ZINC000040628920	183110544	/nfs/dbraw/zinc/11/05/44/183110544.db2.gz	ZCLSIAHIZUTDIZ-UHFFFAOYSA-N	-1	1	323.740	3.027	10	5		DGBEMM
O=[N+]([O-])c1c(Oc2cccnc2)[n-]cnc1=NNc1ccccc1	ZINC000040624669	183110747	/nfs/dbraw/zinc/11/07/47/183110747.db2.gz	SQAJGZIMJSFARR-UHFFFAOYSA-N	-1	1	324.300	3.011	10	5		DGBEMM
O=C([O-])c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(O)c(Cl)c1	ZINC000194857400	432582542	/nfs/dbraw/zinc/58/25/42/432582542.db2.gz	DIJAKBOGCGTRJI-HNQUOIGGSA-N	-1	1	320.688	3.217	10	5		DGBEMM
CC[C@H]([N-]C(=O)C(F)(F)C(F)F)c1cccc([N+](=O)[O-])c1	ZINC000177801703	432663327	/nfs/dbraw/zinc/66/33/27/432663327.db2.gz	MCALVWSFXJASEL-VIFPVBQESA-N	-1	1	308.231	3.063	10	5		DGBEMM
CC[C@H](C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)cc(=O)[n-]1	ZINC000013474603	431557912	/nfs/dbraw/zinc/55/79/12/431557912.db2.gz	BKZLLLDAYWXMHJ-JTQLQIEISA-N	-1	1	319.386	3.160	10	5		DGBEMM
CCC(C)(CC)[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000113294166	284101537	/nfs/dbraw/zinc/10/15/37/284101537.db2.gz	OKTINRMCMWYFTH-UHFFFAOYSA-N	-1	1	320.798	3.105	10	5		DGBEMM
O=[N+]([O-])c1c([N-]c2cc(F)ccc2F)ncnc1N1CCCC1	ZINC000040609302	183108587	/nfs/dbraw/zinc/10/85/87/183108587.db2.gz	WFOQHAGFGOUUFK-UHFFFAOYSA-N	-1	1	321.287	3.007	10	5		DGBEMM
CC(=O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C)c1[O-]	ZINC000579624526	435168439	/nfs/dbraw/zinc/16/84/39/435168439.db2.gz	JHAQOMDDKWEGAW-UHFFFAOYSA-N	-1	1	314.297	3.064	10	5		DGBEMM
CC[C@@H](C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)cc(=O)[n-]1	ZINC000013474602	431556116	/nfs/dbraw/zinc/55/61/16/431556116.db2.gz	BKZLLLDAYWXMHJ-SNVBAGLBSA-N	-1	1	319.386	3.160	10	5		DGBEMM
CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2c(C)cccc2SC)n1	ZINC000191714850	432295199	/nfs/dbraw/zinc/29/51/99/432295199.db2.gz	UAYLMJYFXLGBDB-UHFFFAOYSA-N	-1	1	320.374	3.094	10	5		DGBEMM
CCc1noc(C)c1[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000120922935	622057222	/nfs/dbraw/zinc/05/72/22/622057222.db2.gz	PJKYJEVWWLECGA-UHFFFAOYSA-N	-1	1	309.709	3.359	10	5		DGBEMM
COc1cc(O)c2c(=O)c3c(C)cc([O-])c(Cl)c3oc2c1	ZINC000006484337	560205896	/nfs/dbraw/zinc/20/58/96/560205896.db2.gz	CCCPQTCGPQONAG-UHFFFAOYSA-N	-1	1	306.701	3.328	10	5	biogenic,in-vitro	DGBEMM
CC/C(=C/c1cc(Br)c([O-])c(OC)c1)[N+](=O)[O-]	ZINC000000433540	180789888	/nfs/dbraw/zinc/78/98/88/180789888.db2.gz	UYTHSMBDWJZUKQ-YWEYNIOJSA-N	-1	1	302.124	3.191	10	5		DGBEMM