smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([O-])cc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005218447	170077157	/nfs/dbraw/zinc/07/71/57/170077157.db2.gz	ILSSXVOFARSZKP-UHFFFAOYSA-N	-1	3	289.247	3.261	50	5		CGBAHM
O=C(Nc1ccccc1[O-])c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000002897596	368485284	/nfs/dbraw/zinc/48/52/84/368485284.db2.gz	KDELFHDNNVLPET-UHFFFAOYSA-N	-1	3	292.678	3.206	50	5		CGBAHM
O=[N+]([O-])c1ccc(CN[C@H]2CCc3ccccc32)cc1[O-]	ZINC000069591364	175841647	/nfs/dbraw/zinc/84/16/47/175841647.db2.gz	GUZNYMYDQGYXCB-AWEZNQCLSA-N	-1	3	284.315	3.078	50	5		CGBAHM
Cc1cccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)c1	ZINC000032796724	260145533	/nfs/dbraw/zinc/14/55/33/260145533.db2.gz	ALDRHRAJNHCPLF-UHFFFAOYSA-N	-1	3	296.286	3.032	50	5		CGBAHM
Cc1cc([O-])c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000000330823	368341614	/nfs/dbraw/zinc/34/16/14/368341614.db2.gz	XQRKNGSNEAKMNJ-UHFFFAOYSA-N	-1	3	286.287	3.170	50	5		CGBAHM
O=[N+]([O-])c1ccc(/C=C/c2ccccc2[O-])c([N+](=O)[O-])c1	ZINC000002164810	368448473	/nfs/dbraw/zinc/44/84/73/368448473.db2.gz	LIBPVNZICNFUQK-AATRIKPKSA-N	-1	3	286.243	3.379	50	5		CGBAHM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1cccs1	ZINC000000054715	368279213	/nfs/dbraw/zinc/27/92/13/368279213.db2.gz	UGHMJASCRKEIJI-UHFFFAOYSA-N	-1	3	266.253	3.048	50	5		CGBAHM
O=C([N-]c1ccccc1F)c1ccc([N+](=O)[O-])s1	ZINC000004076708	230368668	/nfs/dbraw/zinc/36/86/68/230368668.db2.gz	BOPKXLLUZSPQTQ-UHFFFAOYSA-N	-1	3	266.253	3.048	50	5		CGBAHM
O=[N+]([O-])c1ccc(CN[C@@H]2CCc3ccccc32)cc1[O-]	ZINC000069591370	369764508	/nfs/dbraw/zinc/76/45/08/369764508.db2.gz	GUZNYMYDQGYXCB-CQSZACIVSA-N	-1	3	284.315	3.078	50	5		CGBAHM
Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c([O-])c1	ZINC000003569952	368514363	/nfs/dbraw/zinc/51/43/63/368514363.db2.gz	KLYLQZZQWUIMNX-UHFFFAOYSA-N	-1	3	286.287	3.170	50	5		CGBAHM
O=C(Nc1cccc([O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000436583	368365342	/nfs/dbraw/zinc/36/53/42/368365342.db2.gz	VPAQNRRSTOJURQ-UHFFFAOYSA-N	-1	3	292.678	3.206	50	5		CGBAHM
O=C(Nc1ccccc1[O-])c1cc([N+](=O)[O-])ccc1Cl	ZINC000003173879	368495444	/nfs/dbraw/zinc/49/54/44/368495444.db2.gz	HTQVWBZQPVLATM-UHFFFAOYSA-N	-1	3	292.678	3.206	50	5		CGBAHM
O=[N+]([O-])c1ccc(/C=C\c2ccc([O-])c(F)c2)nc1	ZINC000221681256	376218955	/nfs/dbraw/zinc/21/89/55/376218955.db2.gz	FSKRRROYRVQPLZ-IWQZZHSRSA-N	-1	3	260.224	3.005	50	5		CGBAHM
CC(C)n1[n-]c(=O)c2cc3oc4cc(O)ccc4c3nc21	ZINC000079493313	276088329	/nfs/dbraw/zinc/08/83/29/276088329.db2.gz	ABLPIBNXMVLYGX-UHFFFAOYSA-N	-1	3	283.287	3.323	50	5		CGBAHM
O=C([N-]c1cc([N+](=O)[O-])ccc1Cl)c1ccco1	ZINC000000288474	280010486	/nfs/dbraw/zinc/01/04/86/280010486.db2.gz	YSOSTZJIDQHPMJ-UHFFFAOYSA-N	-1	3	266.640	3.094	50	5		CGBAHM
CC(=O)[C@H](C)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000008488467	170337592	/nfs/dbraw/zinc/33/75/92/170337592.db2.gz	JIGXNVLFNIAKBD-JTQLQIEISA-N	-1	3	298.294	3.008	50	5	biogenic	CGBAHM
CC(=O)[C@H](C)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000008488467	170337594	/nfs/dbraw/zinc/33/75/94/170337594.db2.gz	JIGXNVLFNIAKBD-JTQLQIEISA-N	-1	3	298.294	3.008	50	5	biogenic	CGBAHM
CC(=O)[C@@H](C)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000008489504	170337666	/nfs/dbraw/zinc/33/76/66/170337666.db2.gz	JIGXNVLFNIAKBD-SNVBAGLBSA-N	-1	3	298.294	3.008	50	5	biogenic	CGBAHM
CC(=O)[C@@H](C)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000008489504	170337667	/nfs/dbraw/zinc/33/76/67/170337667.db2.gz	JIGXNVLFNIAKBD-SNVBAGLBSA-N	-1	3	298.294	3.008	50	5	biogenic	CGBAHM
O=C([N-]c1ccccc1[N+](=O)[O-])c1c(F)cccc1F	ZINC000003998051	368526106	/nfs/dbraw/zinc/52/61/06/368526106.db2.gz	RVVBCZDWPHKYNH-UHFFFAOYSA-N	-1	3	278.214	3.125	50	5		CGBAHM
COc1cc(CN2CCCCCCC2)cc([N+](=O)[O-])c1[O-]	ZINC000004978632	170048069	/nfs/dbraw/zinc/04/80/69/170048069.db2.gz	KWWILLJKNAEEQW-UHFFFAOYSA-N	-1	3	294.351	3.075	50	5		CGBAHM
O=[N+]([O-])c1ccc2nc(C(F)(F)C(F)(F)F)[n-]c2c1	ZINC000072265953	176352009	/nfs/dbraw/zinc/35/20/09/176352009.db2.gz	JEOWEMPCQGMUDQ-UHFFFAOYSA-N	-1	3	281.140	3.125	50	5		CGBAHM
O=[N+]([O-])c1ccc2[n-]c(C(F)(F)C(F)(F)F)nc2c1	ZINC000072265953	176352010	/nfs/dbraw/zinc/35/20/10/176352010.db2.gz	JEOWEMPCQGMUDQ-UHFFFAOYSA-N	-1	3	281.140	3.125	50	5		CGBAHM
O=C(Nc1ccccc1[O-])c1ccc([N+](=O)[O-])cc1Cl	ZINC000000231391	368320635	/nfs/dbraw/zinc/32/06/35/368320635.db2.gz	VSZKAVZUSSOPJU-UHFFFAOYSA-N	-1	3	292.678	3.206	50	5		CGBAHM
O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3[O-])o2)cc1	ZINC000005188528	170074822	/nfs/dbraw/zinc/07/48/22/170074822.db2.gz	SQYDLQWSDHXLIG-UHFFFAOYSA-N	-1	3	283.243	3.017	50	5		CGBAHM
COc1ccc(Cl)cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000004118158	368532159	/nfs/dbraw/zinc/53/21/59/368532159.db2.gz	ISYBKJVJWAHUCA-UHFFFAOYSA-N	-1	3	296.666	3.102	50	5		CGBAHM
Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c([O-])c1	ZINC000003569970	368514057	/nfs/dbraw/zinc/51/40/57/368514057.db2.gz	DVJHCPYTENYASH-UHFFFAOYSA-N	-1	3	286.287	3.170	50	5		CGBAHM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1cc(F)cc(F)c1	ZINC000019163219	368745417	/nfs/dbraw/zinc/74/54/17/368745417.db2.gz	XBBLASRRNFLPEE-UHFFFAOYSA-N	-1	3	296.204	3.264	50	5		CGBAHM
O=C([N-]c1ccc(Cl)cc1[N+](=O)[O-])c1ccco1	ZINC000004036956	368528612	/nfs/dbraw/zinc/52/86/12/368528612.db2.gz	IOSKOYRBNSDYOE-UHFFFAOYSA-N	-1	3	266.640	3.094	50	5		CGBAHM
Cc1[n-]c2ccccc2nc2c3ccccc3c(=O)c1-2	ZINC000002561661	278577031	/nfs/dbraw/zinc/57/70/31/278577031.db2.gz	WCQFBSQQGRLAGT-UHFFFAOYSA-N	-1	3	260.296	3.490	50	5		CGBAHM
Cc1ccc2cccc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2n1	ZINC000004865956	281145982	/nfs/dbraw/zinc/14/59/82/281145982.db2.gz	CHRKORNFXJFWIB-UHFFFAOYSA-N	-1	3	297.270	3.297	50	5		CGBAHM
O=c1cc(C=Cc2ccc([N+](=O)[O-])cc2)nc(C2CC2)[n-]1	ZINC000352008385	219287138	/nfs/dbraw/zinc/28/71/38/219287138.db2.gz	PFYBYCXCNZHDDT-BHQIHCQQSA-N	-1	3	283.287	3.138	50	5		CGBAHM
O=C(c1coc2ccc([O-])cc12)c1ccc([N+](=O)[O-])cc1	ZINC000000446124	368369289	/nfs/dbraw/zinc/36/92/89/368369289.db2.gz	JXMCPJYYTJFLRH-UHFFFAOYSA-N	-1	3	283.239	3.278	50	5		CGBAHM
Cc1cccc([N+](=O)[O-])c1C(=O)Nc1ccc([O-])cc1F	ZINC000070333128	369796060	/nfs/dbraw/zinc/79/60/60/369796060.db2.gz	AQXLWVHSOKHZNQ-UHFFFAOYSA-N	-1	3	290.250	3.000	50	5		CGBAHM
O=c1cc(C=Cc2ccc([N+](=O)[O-])cc2)nc(C2CC2)[n-]1	ZINC000253426131	377693510	/nfs/dbraw/zinc/69/35/10/377693510.db2.gz	PFYBYCXCNZHDDT-LZCJLJQNSA-N	-1	3	283.287	3.138	50	5		CGBAHM
CC[C@@H]1CCCCN1Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000004987876	170049653	/nfs/dbraw/zinc/04/96/53/170049653.db2.gz	ONYCEDLEPFGXNN-GFCCVEGCSA-N	-1	3	294.351	3.074	50	5		CGBAHM
O=C(Nc1ccccc1[O-])c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000023054869	368816000	/nfs/dbraw/zinc/81/60/00/368816000.db2.gz	KKQKRPREQKRZAP-UHFFFAOYSA-N	-1	3	292.678	3.206	50	5		CGBAHM
COc1cc(CNc2cccc(F)c2)c([N+](=O)[O-])cc1[O-]	ZINC000095428529	370191538	/nfs/dbraw/zinc/19/15/38/370191538.db2.gz	OSXMUSGVIDKRBN-UHFFFAOYSA-N	-1	3	292.266	3.060	50	5		CGBAHM
O=C(Nc1ccccc1)N([O-])c1cccc([N+](=O)[O-])c1	ZINC000000365850	620304369	/nfs/dbraw/zinc/30/43/69/620304369.db2.gz	DOUMFFRJYVGADS-UHFFFAOYSA-N	-1	3	273.248	3.023	50	5		CGBAHM
Cc1cc([N+](=O)[O-])c(Nc2cccc([O-])c2)c([N+](=O)[O-])c1	ZINC000005011969	291991923	/nfs/dbraw/zinc/99/19/23/291991923.db2.gz	YAAGLMHJPMGMRA-UHFFFAOYSA-N	-1	3	289.247	3.261	50	5		CGBAHM
O=[N+]([O-])c1ccc2c(c1)Oc1nc3ccccc3nc1[N-]2	ZINC000008716993	280370638	/nfs/dbraw/zinc/37/06/38/280370638.db2.gz	IUHXIOBAPXETIJ-UHFFFAOYSA-N	-1	3	280.243	3.387	50	5		CGBAHM
Cc1nc([N+](=O)[O-])c([S-])n1Cc1ccc(Cl)cc1	ZINC000136663265	346091442	/nfs/dbraw/zinc/09/14/42/346091442.db2.gz	ULLBGFAWYFBCJZ-UHFFFAOYSA-N	-1	3	283.740	3.090	50	5		CGBAHM
Cc1ccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)cc1	ZINC000028026883	391955015	/nfs/dbraw/zinc/95/50/15/391955015.db2.gz	PCRJLDRNZJNZJN-UHFFFAOYSA-N	-1	3	296.286	3.032	50	5		CGBAHM
Cc1ccc([O-])c(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000019838928	368770414	/nfs/dbraw/zinc/77/04/14/368770414.db2.gz	VUJDORVKKVHOOQ-UHFFFAOYSA-N	-1	3	286.287	3.170	50	5		CGBAHM
O=c1c2cc([O-])cc3cccc(c4nc5ccccc5n41)c32	ZINC000000545563	285209507	/nfs/dbraw/zinc/20/95/07/285209507.db2.gz	OGZGEVPFSSYVDY-UHFFFAOYSA-N	-1	3	286.290	3.298	50	5		CGBAHM
O=C([N-]c1cc(F)ccc1F)c1ccc([N+](=O)[O-])s1	ZINC000012772339	368626825	/nfs/dbraw/zinc/62/68/25/368626825.db2.gz	PZLPTZIPEDHBKU-UHFFFAOYSA-N	-1	3	284.243	3.187	50	5		CGBAHM
O=c1oc2ccccc2c(Nc2cccc([O-])c2)c1[N+](=O)[O-]	ZINC000008716744	170348893	/nfs/dbraw/zinc/34/88/93/170348893.db2.gz	DGPJUMPXTNZPQV-UHFFFAOYSA-N	-1	3	298.254	3.150	50	5		CGBAHM
COc1cc(CNc2ccccc2F)c([N+](=O)[O-])cc1[O-]	ZINC000095448691	370195595	/nfs/dbraw/zinc/19/55/95/370195595.db2.gz	AARDZZAGZLSNCX-UHFFFAOYSA-N	-1	3	292.266	3.060	50	5		CGBAHM
Cc1noc(C2CC2)c1[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000096012105	185065796	/nfs/dbraw/zinc/06/57/96/185065796.db2.gz	YUHFLPZDSAEZCP-UHFFFAOYSA-N	-1	3	287.275	3.021	50	5		CGBAHM
CCc1ncc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2F)s1	ZINC000065050557	369663733	/nfs/dbraw/zinc/66/37/33/369663733.db2.gz	YDTQRPVQYGKUGS-UHFFFAOYSA-N	-1	3	295.295	3.005	50	5		CGBAHM
Cc1nc(C)c(C(=O)[N-]c2cccc([N+](=O)[O-])c2Cl)o1	ZINC000225796103	376327116	/nfs/dbraw/zinc/32/71/16/376327116.db2.gz	POLLURWEYQMEPN-UHFFFAOYSA-N	-1	3	295.682	3.105	50	5		CGBAHM
CC(C)(C)c1cc(Br)c([N+](=O)[O-])cc1[O-]	ZINC000088259927	345758520	/nfs/dbraw/zinc/75/85/20/345758520.db2.gz	DSCBCIRZXMTSFV-UHFFFAOYSA-N	-1	3	274.114	3.360	50	5		CGBAHM
O=C([N-]c1ccncc1F)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000097082709	370222571	/nfs/dbraw/zinc/22/25/71/370222571.db2.gz	ZJPSMKPSWGINFR-UHFFFAOYSA-N	-1	3	295.657	3.035	50	5		CGBAHM
O=c1cc(-c2ccccc2)nc(-c2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000008691857	170345771	/nfs/dbraw/zinc/34/57/71/170345771.db2.gz	DDYDZJBDILAXQQ-UHFFFAOYSA-N	-1	3	293.282	3.012	50	5		CGBAHM
O=[N+]([O-])c1ccccc1[N-]c1ccccc1[N+](=O)[O-]	ZINC000003880529	368521706	/nfs/dbraw/zinc/52/17/06/368521706.db2.gz	RENCFAVKFWOLJJ-UHFFFAOYSA-N	-1	3	259.221	3.247	50	5		CGBAHM
O=[N+]([O-])c1cc2[n-]c(-c3cccnc3)cc2c([N+](=O)[O-])c1	ZINC000002100392	275033992	/nfs/dbraw/zinc/03/39/92/275033992.db2.gz	YWCCDRDPLMVRAZ-UHFFFAOYSA-N	-1	3	284.231	3.046	50	5		CGBAHM
CC[C@H]1CCCCN1Cc1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000004987880	170049553	/nfs/dbraw/zinc/04/95/53/170049553.db2.gz	ONYCEDLEPFGXNN-LBPRGKRZSA-N	-1	3	294.351	3.074	50	5		CGBAHM
O=C([N-]c1ccc(F)cc1F)c1ccc([N+](=O)[O-])s1	ZINC000012892675	368631872	/nfs/dbraw/zinc/63/18/72/368631872.db2.gz	GUNVRPZVXISRAD-UHFFFAOYSA-N	-1	3	284.243	3.187	50	5		CGBAHM
O=[N+]([O-])c1ccc(Sc2ccccc2[O-])c([N+](=O)[O-])c1	ZINC000002066517	368445680	/nfs/dbraw/zinc/44/56/80/368445680.db2.gz	MIDCRWKQEQRTHA-UHFFFAOYSA-N	-1	3	292.272	3.360	50	5		CGBAHM
O=C(Nc1cccc([O-])c1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000000268121	368329100	/nfs/dbraw/zinc/32/91/00/368329100.db2.gz	KICNCWRVKCANQG-UHFFFAOYSA-N	-1	3	292.678	3.206	50	5		CGBAHM