smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2cc(-c3nc4ccccc4[n-]3)c(=O)oc2c([N+](=O)[O-])c1	ZINC000005208000	181216967	/nfs/dbraw/zinc/21/69/67/181216967.db2.gz	SDVYEMRCFKJDTO-UHFFFAOYSA-N	-1	3	321.292	3.553	50	5		DHBAHM
CCC[C@@H](C)c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1	ZINC000000618124	262530915	/nfs/dbraw/zinc/53/09/15/262530915.db2.gz	KJJSJCVKBLPUCQ-SECBINFHSA-N	-1	3	320.374	3.602	50	5		DHBAHM
O=[N+]([O-])c1ccc([N-]c2n[nH]c(-c3ccccc3Cl)n2)cc1	ZINC000008703370	563949708	/nfs/dbraw/zinc/94/97/08/563949708.db2.gz	CNNGEWIXLJEJIN-UHFFFAOYSA-N	-1	3	315.720	3.777	50	5		DHBAHM
Cc1ccc2sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)nc2c1C	ZINC000004275352	181090583	/nfs/dbraw/zinc/09/05/83/181090583.db2.gz	YJEURAOCQYCOCP-UHFFFAOYSA-N	-1	3	317.326	3.667	50	5		DHBAHM
O=[N+]([O-])c1cccc(-c2nc(-c3ccc(O)cc3[O-])cs2)c1	ZINC000048355139	563697508	/nfs/dbraw/zinc/69/75/08/563697508.db2.gz	JFCVYOLDMYAKRO-UHFFFAOYSA-N	-1	3	314.322	3.797	50	5		DHBAHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)Sc1ccc([O-])cc1	ZINC000002156351	563916047	/nfs/dbraw/zinc/91/60/47/563916047.db2.gz	LOTXAIVDRQIKOK-UHFFFAOYSA-N	-1	3	304.327	3.933	50	5		DHBAHM
O=C([N-]c1nc(-c2cccs2)cs1)c1ccc([N+](=O)[O-])o1	ZINC000032981836	182685722	/nfs/dbraw/zinc/68/57/22/182685722.db2.gz	BJNCOXWOISEZNX-UHFFFAOYSA-N	-1	3	321.339	3.625	50	5		DHBAHM
O=C([N-]c1ccc(Cl)c2ncccc12)c1ccc([N+](=O)[O-])o1	ZINC000032909740	563411026	/nfs/dbraw/zinc/41/10/26/563411026.db2.gz	LNYRXAIIGVHSSF-UHFFFAOYSA-N	-1	3	317.688	3.642	50	5		DHBAHM
Cc1cccc(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])c1[O-]	ZINC000096461754	563483884	/nfs/dbraw/zinc/48/38/84/563483884.db2.gz	ZDPXFFUUGBHTMZ-UHFFFAOYSA-N	-1	3	306.705	3.515	50	5		DHBAHM
O=C(Nc1cccc([O-])c1)Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000004771230	257267603	/nfs/dbraw/zinc/26/76/03/257267603.db2.gz	JJUPLPWLNINRPU-UHFFFAOYSA-N	-1	3	307.693	3.598	50	5		DHBAHM
Cc1ccc(C)c2sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)nc21	ZINC000002723912	563940360	/nfs/dbraw/zinc/94/03/60/563940360.db2.gz	SZHCOZUPHPBRAE-UHFFFAOYSA-N	-1	3	317.326	3.667	50	5		DHBAHM
Cc1cccc([N+](=O)[O-])c1NC(=O)Sc1ccc([O-])cc1	ZINC000004793699	181152604	/nfs/dbraw/zinc/15/26/04/181152604.db2.gz	FJSKUWRPBPZYQJ-UHFFFAOYSA-N	-1	3	304.327	3.933	50	5		DHBAHM
O=c1[n-]c(C(Cl)(Cl)Cl)nc2c3ccccc3ccc12	ZINC000006147401	181315973	/nfs/dbraw/zinc/31/59/73/181315973.db2.gz	SMTZEEYPYXYUPL-UHFFFAOYSA-N	-1	3	313.571	3.903	50	5		DHBAHM
CC(C)(C)c1ccc([O-])c(NC(=O)c2ccccc2[N+](=O)[O-])c1	ZINC000014202400	563561126	/nfs/dbraw/zinc/56/11/26/563561126.db2.gz	VVZUPSRXSMWITN-UHFFFAOYSA-N	-1	3	314.341	3.850	50	5		DHBAHM
O=c1[n-]c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccc(F)cc12	ZINC000053855994	563877586	/nfs/dbraw/zinc/87/75/86/563877586.db2.gz	YQFIJXOLRQVOBM-UHFFFAOYSA-N	-1	3	319.679	3.703	50	5		DHBAHM
[O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1cccc(O)c1	ZINC000096221614	563890347	/nfs/dbraw/zinc/89/03/47/563890347.db2.gz	DVISMFROJXZCDX-UHFFFAOYSA-N	-1	3	317.304	3.936	50	5	biogenic	DHBAHM
COc1ccsc1C(=O)[N-]c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000005353314	181233810	/nfs/dbraw/zinc/23/38/10/181233810.db2.gz	ZRVLPYBSXBUODA-UHFFFAOYSA-N	-1	3	312.734	3.571	50	5		DHBAHM
O=c1[n-]c(C(Cl)(Cl)Cl)nc2ccc3ccccc3c21	ZINC000006147403	181316487	/nfs/dbraw/zinc/31/64/87/181316487.db2.gz	BUXAYGYOWBWPRS-UHFFFAOYSA-N	-1	3	313.571	3.903	50	5		DHBAHM
CCCc1cc(=O)[n-]c(C(=Cc2ccc([N+](=O)[O-])s2)CC)n1	ZINC000193615979	201087495	/nfs/dbraw/zinc/08/74/95/201087495.db2.gz	ROKHVQWCGZSFIC-CSKARUKUSA-N	-1	3	319.386	3.643	50	5		DHBAHM
Cc1cc([O-])c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C	ZINC000000330834	563588749	/nfs/dbraw/zinc/58/87/49/563588749.db2.gz	PPSJGAWDJFLFTI-UHFFFAOYSA-N	-1	3	320.732	3.823	50	5		DHBAHM
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(O)cc3[O-])cs2)cc1	ZINC000055050574	563926355	/nfs/dbraw/zinc/92/63/55/563926355.db2.gz	YVFCIKRAPHHWMR-UHFFFAOYSA-N	-1	3	314.322	3.797	50	5		DHBAHM
O=C([N-]c1ncc(-c2ccccc2)s1)c1ccc([N+](=O)[O-])o1	ZINC000003306612	181003059	/nfs/dbraw/zinc/00/30/59/181003059.db2.gz	HPVQXTHHGFBANZ-UHFFFAOYSA-N	-1	3	315.310	3.564	50	5		DHBAHM
O=C([N-]c1cc(Cl)ccc1Cl)c1ccc([N+](=O)[O-])o1	ZINC000000272185	563584402	/nfs/dbraw/zinc/58/44/02/563584402.db2.gz	GPTBDZPBDZWVDS-UHFFFAOYSA-N	-1	3	301.085	3.747	50	5		DHBAHM
CCC[C@@H](C)c1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1	ZINC000002865386	563941110	/nfs/dbraw/zinc/94/11/10/563941110.db2.gz	AFULMXYHTRFEMQ-SECBINFHSA-N	-1	3	320.374	3.602	50	5		DHBAHM
O=C([N-]c1nc2c(cccc2F)s1)c1ccc([N+](=O)[O-])s1	ZINC000004264236	181089608	/nfs/dbraw/zinc/08/96/08/181089608.db2.gz	VUVANQSQUGZASO-UHFFFAOYSA-N	-1	3	323.330	3.657	50	5		DHBAHM
O=C([N-]c1nc2c(cccc2Cl)s1)c1ccc([N+](=O)[O-])o1	ZINC000000567024	563670708	/nfs/dbraw/zinc/67/07/08/563670708.db2.gz	JBTMPOGBTOJYHS-UHFFFAOYSA-N	-1	3	323.717	3.703	50	5		DHBAHM
Cc1cccc2sc([N-]C(=O)c3ccc([N+](=O)[O-])s3)nc21	ZINC000000567902	563671437	/nfs/dbraw/zinc/67/14/37/563671437.db2.gz	SHDKEVUEPAUFKS-UHFFFAOYSA-N	-1	3	319.367	3.827	50	5		DHBAHM
O=C([N-]c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])o1	ZINC000005567494	181258049	/nfs/dbraw/zinc/25/80/49/181258049.db2.gz	FSMZBCDNBILHCU-UHFFFAOYSA-N	-1	3	301.085	3.747	50	5		DHBAHM
O=C([N-]c1ccc2cccc(Cl)c2n1)c1ccc([N+](=O)[O-])o1	ZINC000182717242	337189531	/nfs/dbraw/zinc/18/95/31/337189531.db2.gz	NRUJOIIRLJSZSL-UHFFFAOYSA-N	-1	3	317.688	3.642	50	5		DHBAHM
Cc1onc(-c2ccccc2)c1C(=O)[N-]c1ccccc1[N+](=O)[O-]	ZINC000013957035	563503201	/nfs/dbraw/zinc/50/32/01/563503201.db2.gz	ISAUXZSYNWWFSW-UHFFFAOYSA-N	-1	3	323.308	3.811	50	5		DHBAHM
CCC[C@H](C)c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1	ZINC000000618125	563698886	/nfs/dbraw/zinc/69/88/86/563698886.db2.gz	KJJSJCVKBLPUCQ-VIFPVBQESA-N	-1	3	320.374	3.602	50	5		DHBAHM
CCC[C@H](C)c1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1	ZINC000002865387	563941120	/nfs/dbraw/zinc/94/11/20/563941120.db2.gz	AFULMXYHTRFEMQ-VIFPVBQESA-N	-1	3	320.374	3.602	50	5		DHBAHM
O=C(Nc1ccccc1[O-])c1cc2cc([N+](=O)[O-])ccc2s1	ZINC000009690245	563957287	/nfs/dbraw/zinc/95/72/87/563957287.db2.gz	ISIHTTUBSDZLLX-UHFFFAOYSA-N	-1	3	314.322	3.767	50	5		DHBAHM
O=C([N-]c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)no1	ZINC000033158523	563497909	/nfs/dbraw/zinc/49/79/09/563497909.db2.gz	JHJXXFGYGAWFKR-UHFFFAOYSA-N	-1	3	309.281	3.502	50	5		DHBAHM
Cn1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1ccco1	ZINC000253413678	186310525	/nfs/dbraw/zinc/31/05/25/186310525.db2.gz	VKHFOHAZPMJXMF-UHFFFAOYSA-N	-1	3	305.293	3.833	50	5		DHBAHM
CCC(CC)c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1	ZINC000003558557	181034571	/nfs/dbraw/zinc/03/45/71/181034571.db2.gz	KKOUQURCPPYAKT-UHFFFAOYSA-N	-1	3	320.374	3.602	50	5	aggregator	DHBAHM
CC(C)c1nc2cc([N-]C(=O)c3ccc([N+](=O)[O-])o3)ccc2o1	ZINC000033216345	563501121	/nfs/dbraw/zinc/50/11/21/563501121.db2.gz	STBQZSDLBCAGMA-UHFFFAOYSA-N	-1	3	315.285	3.705	50	5		DHBAHM
Cc1cc2sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)nc2c(C)c1	ZINC000000556105	563669424	/nfs/dbraw/zinc/66/94/24/563669424.db2.gz	HDGDSXNJKJMZOA-UHFFFAOYSA-N	-1	3	317.326	3.667	50	5		DHBAHM
Cc1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2c1	ZINC000000567903	563671466	/nfs/dbraw/zinc/67/14/66/563671466.db2.gz	LEMRQXQUXJROFZ-UHFFFAOYSA-N	-1	3	319.367	3.827	50	5		DHBAHM
Cc1cc2nc([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2c(C)c1	ZINC000004264325	181089245	/nfs/dbraw/zinc/08/92/45/181089245.db2.gz	FAWPPRJTQDDBAL-UHFFFAOYSA-N	-1	3	317.326	3.667	50	5		DHBAHM
Cc1ccc([N+](=O)[O-])c(NC(=O)Sc2ccc([O-])cc2)c1	ZINC000019862771	563923696	/nfs/dbraw/zinc/92/36/96/563923696.db2.gz	APEXGYKTFUUDRR-UHFFFAOYSA-N	-1	3	304.327	3.933	50	5		DHBAHM
CSc1ccc(C(=O)Nc2ccc(C)cc2[O-])cc1[N+](=O)[O-]	ZINC000009514926	563956447	/nfs/dbraw/zinc/95/64/47/563956447.db2.gz	WBSSBCWNWAMGFY-UHFFFAOYSA-N	-1	3	318.354	3.583	50	5		DHBAHM
CCCc1cc(=O)[n-]c(C(=Cc2csc([N+](=O)[O-])c2)CC)n1	ZINC000193615857	201087443	/nfs/dbraw/zinc/08/74/43/201087443.db2.gz	UDVVYPCMIDXMNV-IZZDOVSWSA-N	-1	3	319.386	3.643	50	5		DHBAHM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)s1	ZINC000002760965	563940736	/nfs/dbraw/zinc/94/07/36/563940736.db2.gz	DMBYJFJRXWDSMS-UHFFFAOYSA-N	-1	3	300.698	3.701	50	5		DHBAHM
CC(C)(C)c1csc([N-]C(=O)c2ccc([N+](=O)[O-])s2)n1	ZINC000003210520	563942879	/nfs/dbraw/zinc/94/28/79/563942879.db2.gz	WXROOWUBLQLPCC-UHFFFAOYSA-N	-1	3	311.388	3.663	50	5		DHBAHM
O=[N+]([O-])c1ccc([N-]c2cccc3cccnc32)c([N+](=O)[O-])c1	ZINC000003880024	181051636	/nfs/dbraw/zinc/05/16/36/181051636.db2.gz	ZMNRNLSCJMSJSD-UHFFFAOYSA-N	-1	3	310.269	3.795	50	5		DHBAHM
CC(C)c1onc(C(=O)[N-]c2cccc(Cl)c2)c1[N+](=O)[O-]	ZINC000004937477	181175660	/nfs/dbraw/zinc/17/56/60/181175660.db2.gz	CIKPXNFZCYWZAC-UHFFFAOYSA-N	-1	3	309.709	3.612	50	5		DHBAHM
O=C([N-]c1nc2ccccc2s1)c1ccc([N+](=O)[O-])s1	ZINC000003280373	563626735	/nfs/dbraw/zinc/62/67/35/563626735.db2.gz	FLWYVUZBOZHXMU-UHFFFAOYSA-N	-1	3	305.340	3.518	50	5		DHBAHM
O=C(Nc1cccc([N+](=O)[O-])c1)N([O-])c1cccc(Cl)c1	ZINC000000188384	1016784059	/nfs/dbraw/zinc/78/40/59/1016784059.db2.gz	LARVQZTZFWWVNN-UHFFFAOYSA-N	-1	3	307.693	3.676	50	5		DHBAHM
O=C([N-]c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])o1	ZINC000000259772	563582553	/nfs/dbraw/zinc/58/25/53/563582553.db2.gz	SAKLSJGSRHLKKG-UHFFFAOYSA-N	-1	3	301.085	3.747	50	5		DHBAHM
[O-]c1ccc2c(c1)oc1c2nc2n[nH]cc2c1-c1cccnc1	ZINC000096115571	563890280	/nfs/dbraw/zinc/89/02/80/563890280.db2.gz	PCOKQVBCLNPCQK-UHFFFAOYSA-N	-1	3	302.293	3.625	50	5	biogenic	DHBAHM
O=C([N-]c1nc(-c2ccco2)cs1)c1ccc([N+](=O)[O-])s1	ZINC000076383524	563912785	/nfs/dbraw/zinc/91/27/85/563912785.db2.gz	RYYABALYWICQJI-UHFFFAOYSA-N	-1	3	321.339	3.625	50	5		DHBAHM
O=[N+]([O-])c1cc(NC([O-])=NOCc2ccccc2)ccc1Cl	ZINC000069457842	563952958	/nfs/dbraw/zinc/95/29/58/563952958.db2.gz	VJOKZHFHTQOOMQ-UHFFFAOYSA-N	-1	3	321.720	3.502	50	5		DHBAHM
O=C([N-]OCc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000069457842	563952959	/nfs/dbraw/zinc/95/29/59/563952959.db2.gz	VJOKZHFHTQOOMQ-UHFFFAOYSA-N	-1	3	321.720	3.502	50	5		DHBAHM
Cc1c(C(=O)Nc2cc(Cl)ccc2[O-])cccc1[N+](=O)[O-]	ZINC000000436598	563614118	/nfs/dbraw/zinc/61/41/18/563614118.db2.gz	IRNGWZYUTDXUIE-UHFFFAOYSA-N	-1	3	306.705	3.515	50	5		DHBAHM
O=C([N-]c1ccc(Cl)c2cccnc12)c1ccc([N+](=O)[O-])o1	ZINC000040490159	183079982	/nfs/dbraw/zinc/07/99/82/183079982.db2.gz	DDTRBVVWXJHURJ-UHFFFAOYSA-N	-1	3	317.688	3.642	50	5		DHBAHM
CC(C)Cn1ncc([N-]c2ccc([N+](=O)[O-])cn2)c1C(F)F	ZINC000340570704	132018601	/nfs/dbraw/zinc/01/86/01/132018601.db2.gz	OZICHQQMWOWJFD-UHFFFAOYSA-N	-1	3	311.292	3.524	50	5		DHBAHM
Cc1ccc(-c2cc(C(=O)[N-]c3cccc([N+](=O)[O-])c3)on2)cc1	ZINC000036393095	563898289	/nfs/dbraw/zinc/89/82/89/563898289.db2.gz	ZQYKDRXAASGPAP-UHFFFAOYSA-N	-1	3	323.308	3.811	50	5		DHBAHM