smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccccc2[N+](=O)[O-])c1C	ZINC000013782409	204553779	/nfs/dbraw/zinc/55/37/79/204553779.db2.gz	JKGIOCXEAJIYNE-UHFFFAOYSA-N	-1	0	373.390	3.667	1	5		FHBFRM
Cc1cc(OCCCOc2ccccc2)cc2oc(=O)c([N+](=O)[O-])c([O-])c12	ZINC000169337563	206252132	/nfs/dbraw/zinc/25/21/32/206252132.db2.gz	VXSMRKPZOJGMJS-UHFFFAOYSA-N	-1	0	371.345	3.563	1	5		FHBFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000005488220	204211253	/nfs/dbraw/zinc/21/12/53/204211253.db2.gz	RECNITXDQPJVBJ-MRXNPFEDSA-N	-1	0	357.797	3.536	3	5		FHBFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl	ZINC000005433600	204207897	/nfs/dbraw/zinc/20/78/97/204207897.db2.gz	RQTAEIMBOHAYAZ-HNNXBMFYSA-N	-1	0	357.797	3.536	3	5		FHBFRM
Cn1cc(C(=O)[O-])c(=O)c2cc3cc(F)c(NC4CCCCC4)cc3nc21	ZINC000006523747	204252753	/nfs/dbraw/zinc/25/27/53/204252753.db2.gz	KGHFRVZGMZYRAN-UHFFFAOYSA-N	-1	0	369.396	3.669	1	5		FHBFRM
CC(C)(C)Nc1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])cn2C(C)(C)C	ZINC000005833895	204227143	/nfs/dbraw/zinc/22/71/43/204227143.db2.gz	RRTOTIYUTFBBAA-UHFFFAOYSA-N	-1	0	361.398	3.573	1	5		FHBFRM
Cc1cccc2[n-]c3c(c(=O)cc4[nH]c5cccc(C)c5c(O)c3-4)c(=O)c12	ZINC000005741493	204223485	/nfs/dbraw/zinc/22/34/85/204223485.db2.gz	COKVHPUHRWBQGA-UHFFFAOYSA-N	-1	0	356.381	3.998	1	5		FHBFRM
CN(C)c1ccc(NC(=O)c2cc(=O)c3ccc4ccccc4c3[n-]2)cc1	ZINC000040974753	205086157	/nfs/dbraw/zinc/08/61/57/205086157.db2.gz	DFJHFULENNHQTF-UHFFFAOYSA-N	-1	0	357.413	4.000	1	5		FHBFRM
Nc1ncc2c3ccc(C(=O)[O-])cc3nc(Nc3cccc(Cl)c3)c2n1	ZINC000066112431	205364312	/nfs/dbraw/zinc/36/43/12/205364312.db2.gz	GPAFJYDMDLWXAO-UHFFFAOYSA-N	-1	0	365.780	3.855	1	5		FHBFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](C[N+](=O)[O-])c1ccccc1Cl	ZINC000005433602	204207948	/nfs/dbraw/zinc/20/79/48/204207948.db2.gz	RQTAEIMBOHAYAZ-OAHLLOKOSA-N	-1	0	357.797	3.536	3	5		FHBFRM
Cc1ccc(COc2ccc(-c3cc(C(=O)[O-])no3)cc2[N+](=O)[O-])cc1	ZINC000049803195	221027943	/nfs/dbraw/zinc/02/79/43/221027943.db2.gz	LBIBKIVEDOYCME-UHFFFAOYSA-N	-1	0	354.318	3.835	1	5		FHBFRM
CC1(C)Oc2cc3oc(C(=O)[O-])cc(=O)c3cc2-c2ccc([N+](=O)[O-])cc21	ZINC000169316373	209518732	/nfs/dbraw/zinc/51/87/32/209518732.db2.gz	XSVLLVMFUJLVOS-UHFFFAOYSA-N	-1	0	367.313	3.694	1	5		FHBFRM
Cc1cccc(-n2c3nc(=O)[n-]c(=O)c-3cc3cccc(C(F)(F)F)c32)c1	ZINC000096286448	209150018	/nfs/dbraw/zinc/15/00/18/209150018.db2.gz	GLKMTIUJPKJOIS-UHFFFAOYSA-N	-1	0	371.318	3.506	1	5		FHBFRM
O=C([O-])c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1	ZINC000014960315	207532363	/nfs/dbraw/zinc/53/23/63/207532363.db2.gz	MHWHPWMWKYXCRJ-UHFFFAOYSA-N	-1	0	351.322	3.570	1	5		FHBFRM
Cc1ccc(OCCCOc2ccc3c([O-])c([N+](=O)[O-])c(=O)oc3c2)cc1	ZINC000141582697	209378957	/nfs/dbraw/zinc/37/89/57/209378957.db2.gz	HYPAULIIXKYYIJ-UHFFFAOYSA-N	-1	0	371.345	3.563	1	5		FHBFRM
O=C(Nc1ccc(O)c(Sc2nncs2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000096932738	209162859	/nfs/dbraw/zinc/16/28/59/209162859.db2.gz	WXRKEQUFTQCSCR-UHFFFAOYSA-N	-1	0	374.403	3.555	1	5		FHBFRM
O=C([O-])c1cc2c3ccccc3[nH]c2c(C(=O)c2ccccc2[N+](=O)[O-])n1	ZINC000066066534	208694572	/nfs/dbraw/zinc/69/45/72/208694572.db2.gz	UVJWDKSEMKKQRS-UHFFFAOYSA-N	-1	0	361.313	3.554	1	5		FHBFRM
O=C1[N-]C(=O)c2c1ccc(Sc1c(Cl)cccc1Cl)c2[N+](=O)[O-]	ZINC000040762962	208268434	/nfs/dbraw/zinc/26/84/34/208268434.db2.gz	XVZVQNLKWWURAP-UHFFFAOYSA-N	-1	0	369.185	3.936	1	5		FHBFRM
CC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O	ZINC000003875999	560191225	/nfs/dbraw/zinc/19/12/25/560191225.db2.gz	WWBYDEQHYAEHLT-HNNXBMFYSA-N	-1	0	353.330	3.518	3	5	in-vitro	FHBFRM
O=C([O-])c1cn(C2CC2)c2c3[nH]c4cc(F)ccc4c3c(F)cc2c1=O	ZINC000058576572	212012606	/nfs/dbraw/zinc/01/26/06/212012606.db2.gz	XQNPXLCCTHGBRO-UHFFFAOYSA-N	-1	0	354.312	3.947	1	5		FHBFRM
CCCCc1nc2ccccc2n1Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000026282167	211444326	/nfs/dbraw/zinc/44/43/26/211444326.db2.gz	DJWBQMJYLVKFQE-UHFFFAOYSA-N	-1	0	370.365	3.949	1	5		FHBFRM
O=C([O-])c1cc2c3ccccc3[nH]c2c(C(=O)c2ccc([N+](=O)[O-])cc2)n1	ZINC000066066533	221239656	/nfs/dbraw/zinc/23/96/56/221239656.db2.gz	XKJDBPNYZSFCIT-UHFFFAOYSA-N	-1	0	361.313	3.554	1	5		FHBFRM
COc1ccc2c(c1)[nH]c1c2c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000058576384	212012491	/nfs/dbraw/zinc/01/24/91/212012491.db2.gz	SBQSZWLXDLUEEG-UHFFFAOYSA-N	-1	0	366.348	3.817	1	5		FHBFRM
Cc1cc(=O)n(C(=O)n2c3[nH]c4ccc(C)cc4c3c3ccccc3c2=O)[n-]1	ZINC000098084166	222227672	/nfs/dbraw/zinc/22/76/72/222227672.db2.gz	USANINOUTITDML-UHFFFAOYSA-N	-1	0	372.384	3.521	1	5		FHBFRM
O=C([O-])c1ccc(-n2ncc3c2/C(=C/c2cccc([N+](=O)[O-])c2)CC3)cc1	ZINC000006982659	219785598	/nfs/dbraw/zinc/78/55/98/219785598.db2.gz	RFBDEFKKGSMYPG-XNTDXEJSSA-N	-1	0	361.357	3.966	3	5		FHBFRM
CCCCC1CC(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])=C([O-])C1	ZINC000103273303	222330822	/nfs/dbraw/zinc/33/08/22/222330822.db2.gz	APDDTIGUKSINCH-UHFFFAOYSA-N	-1	0	351.786	3.786	1	5		FHBFRM
CC1(C)O[C@@H]1Cc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1[O-]	ZINC000014682345	291076028	/nfs/dbraw/zinc/07/60/28/291076028.db2.gz	DDNQJNCZXTTZFX-MRXNPFEDSA-N	-1	0	352.342	3.824	1	5	biogenic,in-vitro	FHBFRM
O=C([O-])c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc21	ZINC000066112947	221241232	/nfs/dbraw/zinc/24/12/32/221241232.db2.gz	JPIYOGKAIULUIO-UHFFFAOYSA-N	-1	0	352.300	3.898	1	5		FHBFRM
CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O	ZINC000003876000	560191234	/nfs/dbraw/zinc/19/12/34/560191234.db2.gz	WWBYDEQHYAEHLT-OAHLLOKOSA-N	-1	0	353.330	3.518	3	5	in-vitro	FHBFRM
Cc1ccc(-n2c3nc(=O)[n-]c(=O)c-3cc3cccc(C(F)(F)F)c32)cc1	ZINC000096286447	222110374	/nfs/dbraw/zinc/11/03/74/222110374.db2.gz	QDTZUKDTZXNOEL-UHFFFAOYSA-N	-1	0	371.318	3.506	1	5		FHBFRM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1	ZINC000103181236	222323208	/nfs/dbraw/zinc/32/32/08/222323208.db2.gz	IAIYSMCYXPLYLP-UHFFFAOYSA-N	-1	0	360.313	3.723	1	5		FHBFRM
CC(=O)C[C@@H](c1ccccc1[N+](=O)[O-])c1c([O-])c2ccccc2oc1=O	ZINC000101714260	222282426	/nfs/dbraw/zinc/28/24/26/222282426.db2.gz	URSHHHHZAHPNEC-AWEZNQCLSA-N	-1	0	353.330	3.518	1	5		FHBFRM