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(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000004921534	552489780	/nfs/dbraw/zinc/48/97/80/552489780.db2.gz	MRWCZWASOUTDDT-GUDVDZBRSA-N	-1	3	594.411	2.742	40	5		KFBBHM
O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000004921537	552489830	/nfs/dbraw/zinc/48/98/30/552489830.db2.gz	MRWCZWASOUTDDT-CEXWTWQISA-N	-1	3	594.411	2.742	40	5		KFBBHM
O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000004921538	552489770	/nfs/dbraw/zinc/48/97/70/552489770.db2.gz	MRWCZWASOUTDDT-IPMKNSEASA-N	-1	3	594.411	2.742	40	5		KFBBHM
O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000004921543	552489884	/nfs/dbraw/zinc/48/98/84/552489884.db2.gz	MRWCZWASOUTDDT-GBESFXJTSA-N	-1	3	594.411	2.742	40	5		KFBBHM
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)cc1	ZINC000110234383	571430818	/nfs/dbraw/zinc/43/08/18/571430818.db2.gz	KXNUWKMNBZKSQS-UHFFFAOYSA-N	-1	3	564.598	2.818	40	5		KFBBHM
Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C	ZINC000138629287	571451645	/nfs/dbraw/zinc/45/16/45/571451645.db2.gz	BBSWKAVUUZJLQE-OAHLLOKOSA-N	-1	3	533.335	2.649	40	5		KFBBHM
Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C	ZINC000138629436	571451633	/nfs/dbraw/zinc/45/16/33/571451633.db2.gz	BBSWKAVUUZJLQE-HNNXBMFYSA-N	-1	3	533.335	2.649	40	5		KFBBHM
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1	ZINC000138676677	571451744	/nfs/dbraw/zinc/45/17/44/571451744.db2.gz	BUHIZNTVOFOUKE-LLVKDONJSA-N	-1	3	525.301	2.585	40	5		KFBBHM
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1	ZINC000138676798	571451813	/nfs/dbraw/zinc/45/18/13/571451813.db2.gz	BUHIZNTVOFOUKE-NSHDSACASA-N	-1	3	525.301	2.585	40	5		KFBBHM
O=C([N-]N1C(=O)c2ccccc2C1=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)NN2C(=O)c3ccccc3C2=O)c1	ZINC000150354445	571462977	/nfs/dbraw/zinc/46/29/77/571462977.db2.gz	ACIZOIHDAAEAIL-UHFFFAOYSA-N	-1	3	618.518	2.729	40	5		KFBBHM
Cn1c2cc(NC(=O)CSc3nnc(-c4cc(Br)ccc4[O-])n3C)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408544300	572215264	/nfs/dbraw/zinc/21/52/64/572215264.db2.gz	VEOYAZRYCDFRQJ-UHFFFAOYSA-N	-1	3	548.379	2.780	40	5		KFBBHM
Cn1c2cc(NC(=O)CSc3n[nH]c(-c4cc(Br)ccc4[O-])n3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408544673	572216301	/nfs/dbraw/zinc/21/63/01/572216301.db2.gz	WNKLBYTYIOXIKK-UHFFFAOYSA-N	-1	3	534.352	2.769	40	5		KFBBHM
Cn1c2cc(NC(=O)CSc3nc(-c4cc(Br)ccc4[O-])n[nH]3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408544673	572216298	/nfs/dbraw/zinc/21/62/98/572216298.db2.gz	WNKLBYTYIOXIKK-UHFFFAOYSA-N	-1	3	534.352	2.769	40	5		KFBBHM
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408650048	572302360	/nfs/dbraw/zinc/30/23/60/572302360.db2.gz	AHALYLYQLAVHTJ-HNNXBMFYSA-N	-1	3	533.335	2.595	40	5		KFBBHM
CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408650050	572302356	/nfs/dbraw/zinc/30/23/56/572302356.db2.gz	AHALYLYQLAVHTJ-OAHLLOKOSA-N	-1	3	533.335	2.595	40	5		KFBBHM
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc(C)c1Br	ZINC000408652685	572304036	/nfs/dbraw/zinc/30/40/36/572304036.db2.gz	GSBZQOVUHNLRJW-HNNXBMFYSA-N	-1	3	533.335	2.649	40	5		KFBBHM
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc(C)c1Br	ZINC000408652686	572304028	/nfs/dbraw/zinc/30/40/28/572304028.db2.gz	GSBZQOVUHNLRJW-OAHLLOKOSA-N	-1	3	533.335	2.649	40	5		KFBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl	ZINC000408653625	572304612	/nfs/dbraw/zinc/30/46/12/572304612.db2.gz	JCIQXHNZGURRIT-GFCCVEGCSA-N	-1	3	528.827	2.942	40	5		KFBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl	ZINC000408653626	572304589	/nfs/dbraw/zinc/30/45/89/572304589.db2.gz	JCIQXHNZGURRIT-LBPRGKRZSA-N	-1	3	528.827	2.942	40	5		KFBBHM
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)cc1Br	ZINC000408654607	572305181	/nfs/dbraw/zinc/30/51/81/572305181.db2.gz	KMICCCWADLUKQJ-HNNXBMFYSA-N	-1	3	533.335	2.649	40	5		KFBBHM
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)cc1Br	ZINC000408654609	572305175	/nfs/dbraw/zinc/30/51/75/572305175.db2.gz	KMICCCWADLUKQJ-OAHLLOKOSA-N	-1	3	533.335	2.649	40	5		KFBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Br)c(Cl)c1	ZINC000408655159	572305453	/nfs/dbraw/zinc/30/54/53/572305453.db2.gz	LCEGMCYETVIUIO-GFCCVEGCSA-N	-1	3	539.726	2.686	40	5		KFBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Br)c(Cl)c1	ZINC000408655160	572305427	/nfs/dbraw/zinc/30/54/27/572305427.db2.gz	LCEGMCYETVIUIO-LBPRGKRZSA-N	-1	3	539.726	2.686	40	5		KFBBHM
Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1[N+](=O)[O-]	ZINC000408655748	572305812	/nfs/dbraw/zinc/30/58/12/572305812.db2.gz	LZNKGRWVQISLBD-GFCCVEGCSA-N	-1	3	509.302	2.885	40	5		KFBBHM
Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)cc1[N+](=O)[O-]	ZINC000408655750	572305738	/nfs/dbraw/zinc/30/57/38/572305738.db2.gz	LZNKGRWVQISLBD-LBPRGKRZSA-N	-1	3	509.302	2.885	40	5		KFBBHM
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408656350	572306085	/nfs/dbraw/zinc/30/60/85/572306085.db2.gz	NKVQTOPOWZYILU-CYBMUJFWSA-N	-1	3	553.753	2.994	40	5		KFBBHM
Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408656353	572306043	/nfs/dbraw/zinc/30/60/43/572306043.db2.gz	NKVQTOPOWZYILU-ZDUSSCGKSA-N	-1	3	553.753	2.994	40	5		KFBBHM
Cc1c(Cl)c(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408659377	572307801	/nfs/dbraw/zinc/30/78/01/572307801.db2.gz	SGPULZMDLWLIRM-CYBMUJFWSA-N	-1	3	553.753	2.994	40	5		KFBBHM
Cc1c(Cl)c(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000408659379	572307804	/nfs/dbraw/zinc/30/78/04/572307804.db2.gz	SGPULZMDLWLIRM-ZDUSSCGKSA-N	-1	3	553.753	2.994	40	5		KFBBHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Br)cc1Cl	ZINC000408663441	572310320	/nfs/dbraw/zinc/31/03/20/572310320.db2.gz	YGCKQKRJTFZMIX-GFCCVEGCSA-N	-1	3	539.726	2.686	40	5		KFBBHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Br)cc1Cl	ZINC000408663443	572310295	/nfs/dbraw/zinc/31/02/95/572310295.db2.gz	YGCKQKRJTFZMIX-LBPRGKRZSA-N	-1	3	539.726	2.686	40	5		KFBBHM
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)S(C)(=O)=O	ZINC000409410222	1059745392	/nfs/dbraw/zinc/74/53/92/1059745392.db2.gz	UAYQUBKBBOORBJ-UHFFFAOYSA-N	-1	3	552.562	2.948	40	5		KFBBHM