smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-]	ZINC000005195976	570500005	/nfs/dbraw/zinc/50/00/05/570500005.db2.gz	GQBDWKBQWPACSU-UHFFFAOYSA-N	-1	1	391.408	4.829	50	5		GJBAMM
O=[N+]([O-])c1cccc2c([N-]S(=O)(=O)c3ccc4ccccc4c3)cccc21	ZINC000004980337	204100292	/nfs/dbraw/zinc/10/02/92/204100292.db2.gz	VZUQGDCUDVACOH-UHFFFAOYSA-N	-1	1	378.409	4.702	50	5		GJBAMM
O=c1cc(OCc2ccc([N+](=O)[O-])cc2)cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000005528248	204137171	/nfs/dbraw/zinc/13/71/71/204137171.db2.gz	PJJHJONDNLLQMU-UHFFFAOYSA-N	-1	1	389.363	4.653	50	5		GJBAMM
O=c1cc(-c2ccccc2)oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc([O-])c12	ZINC000005528248	204137173	/nfs/dbraw/zinc/13/71/73/204137173.db2.gz	PJJHJONDNLLQMU-UHFFFAOYSA-N	-1	1	389.363	4.653	50	5		GJBAMM
O=C1[N-]C(=S)SC1=Cc1cn(Cc2ccccc2[N+](=O)[O-])c2ccccc12	ZINC000016192771	210187251	/nfs/dbraw/zinc/18/72/51/210187251.db2.gz	SZINGVFJMTTYDD-MFOYZWKCSA-N	-1	1	395.465	4.927	50	5		GJBAMM
Cc1cc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)ccc1[N+](=O)[O-]	ZINC000001210083	570793971	/nfs/dbraw/zinc/79/39/71/570793971.db2.gz	YZLXMECEUPSKFR-UHFFFAOYSA-N	-1	1	389.367	4.669	50	5		GJBAMM
COc1ccc(-c2c/c(=N\c3cccc([N+](=O)[O-])c3)c3cc([O-])ccc3o2)cc1	ZINC000016917097	210198245	/nfs/dbraw/zinc/19/82/45/210198245.db2.gz	SHPPSUUFEVTMEZ-BSYVCWPDSA-N	-1	1	388.379	4.955	50	5	biogenic	GJBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3oc4ccccc4c3c2)cc1[N+](=O)[O-]	ZINC000004148010	204029512	/nfs/dbraw/zinc/02/95/12/204029512.db2.gz	IIVQGWXHJZJGLO-UHFFFAOYSA-N	-1	1	382.397	4.603	50	5		GJBAMM
Cc1ccc(C)c(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)c1	ZINC000004479495	570802012	/nfs/dbraw/zinc/80/20/12/570802012.db2.gz	DHVXOUIIPYCPRC-UHFFFAOYSA-N	-1	1	394.412	4.729	50	5		GJBAMM
CCc1ccc2oc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3[O-])nc2c1	ZINC000001211282	209314732	/nfs/dbraw/zinc/31/47/32/209314732.db2.gz	RKGKMYCVIYRPAR-UHFFFAOYSA-N	-1	1	393.355	4.516	50	5		GJBAMM
CC(C)(C)c1ccc2[nH]c3c4c(=O)c5ccccc5c([O-])c-4c(=O)cc-3oc2c1	ZINC000005118890	204112995	/nfs/dbraw/zinc/11/29/95/204112995.db2.gz	BIKIDSSIZKKQBB-UHFFFAOYSA-N	-1	1	385.419	4.944	50	5		GJBAMM
CC(C)(C)c1ccc2[nH]c3c(cc([O-])c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000005118890	204113000	/nfs/dbraw/zinc/11/30/00/204113000.db2.gz	BIKIDSSIZKKQBB-UHFFFAOYSA-N	-1	1	385.419	4.944	50	5		GJBAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)S1	ZINC000085412045	570226330	/nfs/dbraw/zinc/22/63/30/570226330.db2.gz	DYZUKFWUXSLSEX-QGZVFWFLSA-N	-1	1	386.477	4.866	50	5		GJBAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000000830068	570372861	/nfs/dbraw/zinc/37/28/61/570372861.db2.gz	HPKIDKYRHQYHCT-UHFFFAOYSA-N	-1	1	391.408	4.829	50	5		GJBAMM
CCc1ccc(CC)c(S(=O)(=O)[N-]c2cccc3c2cccc3[N+](=O)[O-])c1	ZINC000004980338	570385867	/nfs/dbraw/zinc/38/58/67/570385867.db2.gz	QVBHZNQSJPZWFS-UHFFFAOYSA-N	-1	1	384.457	4.674	50	5		GJBAMM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc(C(F)(F)F)cc1	ZINC000524733155	570768109	/nfs/dbraw/zinc/76/81/09/570768109.db2.gz	ZLLNBKFPXRJNOJ-UHFFFAOYSA-N	-1	1	399.328	4.965	50	5		GJBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1	ZINC000013940200	210095894	/nfs/dbraw/zinc/09/58/94/210095894.db2.gz	IIPHGJRWGDMKKV-NVNXTCNLSA-N	-1	1	390.417	4.642	50	5		GJBAMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1	ZINC000004606545	204057366	/nfs/dbraw/zinc/05/73/66/204057366.db2.gz	JODSCXMABJZSPU-UHFFFAOYSA-N	-1	1	382.397	4.603	50	5		GJBAMM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc(F)c(Cl)c1	ZINC000409415615	231204540	/nfs/dbraw/zinc/20/45/40/231204540.db2.gz	SVMZOPCGSNTEHP-UHFFFAOYSA-N	-1	1	383.766	4.738	50	5		GJBAMM
C[C@@H]1Oc2ccccc2C=C1c1c2cnn(C)c2[nH]c2c1oc1cc([O-])cc(=O)c12	ZINC000409415346	534213645	/nfs/dbraw/zinc/21/36/45/534213645.db2.gz	BOJJKIYDOFCFNL-NSHDSACASA-N	-1	1	399.406	4.600	50	5	biogenic	GJBAMM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1	ZINC000004694544	570836777	/nfs/dbraw/zinc/83/67/77/570836777.db2.gz	JTCSCABPMIZZFC-UHFFFAOYSA-N	-1	1	396.424	4.912	50	5		GJBAMM
Cc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)ccc1[N+](=O)[O-]	ZINC000004749120	570954933	/nfs/dbraw/zinc/95/49/33/570954933.db2.gz	AJRPTZSCXUVWMP-UHFFFAOYSA-N	-1	1	389.367	4.669	50	5		GJBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000001181363	570790817	/nfs/dbraw/zinc/79/08/17/570790817.db2.gz	FOWOANYXCPUXGM-OVCLIPMQSA-N	-1	1	390.417	4.642	50	5		GJBAMM
O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000004072199	570929469	/nfs/dbraw/zinc/92/94/69/570929469.db2.gz	WOZCAZWARYHSLF-UHFFFAOYSA-N	-1	1	395.227	4.672	50	5		GJBAMM
O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1sc2cc([N+](=O)[O-])ccc2c1Cl	ZINC000002089814	206397998	/nfs/dbraw/zinc/39/79/98/206397998.db2.gz	PBPQOLGBNTYVTD-UHFFFAOYSA-N	-1	1	395.755	4.763	50	5		GJBAMM
CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)S1	ZINC000085412042	208099528	/nfs/dbraw/zinc/09/95/28/208099528.db2.gz	DYZUKFWUXSLSEX-KRWDZBQOSA-N	-1	1	386.477	4.866	50	5		GJBAMM
CSc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cc1	ZINC000263588272	212141468	/nfs/dbraw/zinc/14/14/68/212141468.db2.gz	QZSGMBABMQZXMT-UHFFFAOYSA-N	-1	1	377.425	4.668	50	5		GJBAMM
Cc1ccc2oc(-c3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3[O-])nc2c1	ZINC000001211284	206367489	/nfs/dbraw/zinc/36/74/89/206367489.db2.gz	OZNJOTJCHRAQRI-UHFFFAOYSA-N	-1	1	389.367	4.669	50	5		GJBAMM
S=c1[n-]nc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5	ZINC000001257919	212232685	/nfs/dbraw/zinc/23/26/85/212232685.db2.gz	AHLLMJWLDSOKIM-UHFFFAOYSA-N	-1	1	375.482	4.705	50	5		GJBAMM
CCc1cc2c(cc1[O-])oc(=O)c1cnc3c(sc4nc(C)cc(C)c43)c12	ZINC000011865330	206295348	/nfs/dbraw/zinc/29/53/48/206295348.db2.gz	CSBXAAFVARVTBM-UHFFFAOYSA-N	-1	1	376.437	4.989	50	5		GJBAMM
CC(C)c1ccc(-c2nonc2[N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000013725987	221284666	/nfs/dbraw/zinc/28/46/66/221284666.db2.gz	AUFQQXPVAREOIE-UHFFFAOYSA-N	-1	1	386.795	4.674	50	5		GJBAMM
C[C@H]1Oc2ccccc2C=C1c1c2cnn(C)c2[nH]c2c1oc1cc([O-])cc(=O)c12	ZINC000409415345	231203641	/nfs/dbraw/zinc/20/36/41/231203641.db2.gz	BOJJKIYDOFCFNL-LLVKDONJSA-N	-1	1	399.406	4.600	50	5	biogenic	GJBAMM
Cc1ccc2oc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3[O-])nc2c1	ZINC000001208157	206368103	/nfs/dbraw/zinc/36/81/03/206368103.db2.gz	YPCHCYLBELPPMT-UHFFFAOYSA-N	-1	1	389.367	4.669	50	5		GJBAMM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1cccc(OC(F)F)c1	ZINC000409415605	231204602	/nfs/dbraw/zinc/20/46/02/231204602.db2.gz	SHGAAMMUJHBFSL-UHFFFAOYSA-N	-1	1	397.337	4.547	50	5		GJBAMM
Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O	ZINC000016713218	221368866	/nfs/dbraw/zinc/36/88/66/221368866.db2.gz	ZAQTWWMAIBBVHR-SXGWCWSVSA-N	-1	1	386.454	4.811	50	5		GJBAMM
O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1cc([N+](=O)[O-])ccc1Cl	ZINC000004072196	208534712	/nfs/dbraw/zinc/53/47/12/208534712.db2.gz	CCRVXDDIRBTZIQ-UHFFFAOYSA-N	-1	1	395.227	4.672	50	5		GJBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1	ZINC000001181554	570790963	/nfs/dbraw/zinc/79/09/63/570790963.db2.gz	IIPHGJRWGDMKKV-OVCLIPMQSA-N	-1	1	390.417	4.642	50	5		GJBAMM
Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000016713220	570907870	/nfs/dbraw/zinc/90/78/70/570907870.db2.gz	ORVZBBSZKCCQTQ-SXGWCWSVSA-N	-1	1	386.454	4.811	50	5		GJBAMM
Cc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-]	ZINC000001208965	212229381	/nfs/dbraw/zinc/22/93/81/212229381.db2.gz	XOWRJLQIBBPUPW-UHFFFAOYSA-N	-1	1	389.367	4.669	50	5		GJBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000013898490	221293577	/nfs/dbraw/zinc/29/35/77/221293577.db2.gz	FOWOANYXCPUXGM-NVNXTCNLSA-N	-1	1	390.417	4.642	50	5		GJBAMM
Cc1cc(S(=O)(=O)[N-]c2cccc3c2cccc3[N+](=O)[O-])ccc1Cl	ZINC000004980362	570386161	/nfs/dbraw/zinc/38/61/61/570386161.db2.gz	IUANHOKKFAAHFL-UHFFFAOYSA-N	-1	1	376.821	4.511	50	5		GJBAMM