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([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000013438729	561712222	/nfs/dbraw/zinc/71/22/22/561712222.db2.gz	ZNTZLEVMFVHFEN-ROUUACIJSA-N	-1	0	516.359	2.867	1	5		KFBFRM
CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1	ZINC000026376333	561782058	/nfs/dbraw/zinc/78/20/58/561782058.db2.gz	NCDOUIXSMHWWLS-IVWLZLCMSA-N	-1	0	565.497	2.519	1	5		KFBFRM
CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1	ZINC000026376335	561782061	/nfs/dbraw/zinc/78/20/61/561782061.db2.gz	NCDOUIXSMHWWLS-NUWJBWOASA-N	-1	0	565.497	2.519	1	5		KFBFRM
CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1	ZINC000026376337	561782027	/nfs/dbraw/zinc/78/20/27/561782027.db2.gz	NCDOUIXSMHWWLS-GLTSVYGCSA-N	-1	0	565.497	2.519	1	5		KFBFRM
CC(=O)[C@]1(O)Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1	ZINC000026376339	561782130	/nfs/dbraw/zinc/78/21/30/561782130.db2.gz	NCDOUIXSMHWWLS-DHOVWZHHSA-N	-1	0	565.497	2.519	1	5		KFBFRM
CCCCOC(=O)[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000026747552	561819037	/nfs/dbraw/zinc/81/90/37/561819037.db2.gz	PHYXTNXCPRENBR-RTWAWAEBSA-N	-1	0	663.662	2.699	1	5		KFBFRM
CCCCOC(=O)[C@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000026747557	561819044	/nfs/dbraw/zinc/81/90/44/561819044.db2.gz	PHYXTNXCPRENBR-SFTDATJTSA-N	-1	0	663.662	2.699	1	5		KFBFRM
CCCCOC(=O)[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000026747562	561818985	/nfs/dbraw/zinc/81/89/85/561818985.db2.gz	PHYXTNXCPRENBR-NHCUHLMSSA-N	-1	0	663.662	2.699	1	5		KFBFRM
CCCCOC(=O)[C@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000026747567	561819138	/nfs/dbraw/zinc/81/91/38/561819138.db2.gz	PHYXTNXCPRENBR-LEWJYISDSA-N	-1	0	663.662	2.699	1	5		KFBFRM
CC[C@H](C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026751462	561819850	/nfs/dbraw/zinc/81/98/50/561819850.db2.gz	MAFDAFDILUWTJS-IOMROCGXSA-N	-1	0	663.662	2.698	1	5		KFBFRM
CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026751472	561819859	/nfs/dbraw/zinc/81/98/59/561819859.db2.gz	MAFDAFDILUWTJS-WMQCIHAUSA-N	-1	0	663.662	2.698	1	5		KFBFRM
CC(C)[C@H](NC(=O)COc1cccc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccccc1[N+](=O)[O-]	ZINC000027179111	561841508	/nfs/dbraw/zinc/84/15/08/561841508.db2.gz	NALNCCJDEHSODC-DCFHFQCYSA-N	-1	0	551.552	2.875	1	5		KFBFRM
CC(C)[C@H](NC(=O)COc1cccc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccc([N+](=O)[O-])cc1	ZINC000027183415	561842089	/nfs/dbraw/zinc/84/20/89/561842089.db2.gz	ZFDSWDPXOXSIGK-CUNXSJBXSA-N	-1	0	551.552	2.875	1	5		KFBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)s4)CC3)cc21	ZINC000028527955	561932609	/nfs/dbraw/zinc/93/26/09/561932609.db2.gz	BTDHZPHBWANBNA-UHFFFAOYSA-N	-1	0	602.626	2.919	1	5		KFBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5[N+](=O)[O-])s4)CC3)cc21	ZINC000028528347	561932930	/nfs/dbraw/zinc/93/29/30/561932930.db2.gz	NQMMGHXNEFLXMD-UHFFFAOYSA-N	-1	0	602.626	2.919	1	5		KFBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5cccc([N+](=O)[O-])c5)s4)CC3)cc21	ZINC000028528429	561933013	/nfs/dbraw/zinc/93/30/13/561933013.db2.gz	ZEGLXKDQDSFROO-UHFFFAOYSA-N	-1	0	602.626	2.919	1	5		KFBFRM
CC(C)[C@H](NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000028712809	561953413	/nfs/dbraw/zinc/95/34/13/561953413.db2.gz	YWPWFFZDKLSEFG-YCVJPRETSA-N	-1	0	682.694	2.861	1	5		KFBFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O	ZINC000028712813	561953426	/nfs/dbraw/zinc/95/34/26/561953426.db2.gz	AFNBFHIGRCNYAR-VABKMULXSA-N	-1	0	590.593	2.515	1	5		KFBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867424	561973581	/nfs/dbraw/zinc/97/35/81/561973581.db2.gz	WPKYLZCXRUQBMA-UHFFFAOYSA-N	-1	0	507.434	2.687	1	5		KFBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21	ZINC000028867474	561973660	/nfs/dbraw/zinc/97/36/60/561973660.db2.gz	OVVZMVUIPAWSED-UHFFFAOYSA-N	-1	0	509.519	2.809	1	5		KFBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867563	561973598	/nfs/dbraw/zinc/97/35/98/561973598.db2.gz	OAFDULXVGRYHPY-QHCPKHFHSA-N	-1	0	575.509	2.620	1	5		KFBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867567	561973609	/nfs/dbraw/zinc/97/36/09/561973609.db2.gz	OAFDULXVGRYHPY-HSZRJFAPSA-N	-1	0	575.509	2.620	1	5		KFBFRM
O=C([O-])[C@H](Cc1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1	ZINC000028978680	561987951	/nfs/dbraw/zinc/98/79/51/561987951.db2.gz	KXHIBDMMVZVZBW-LSYYVWMOSA-N	-1	0	607.689	2.887	1	5		KFBFRM
COc1c(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123217	561996558	/nfs/dbraw/zinc/99/65/58/561996558.db2.gz	OONXFCGZNYWSGG-SFHVURJKSA-N	-1	0	568.514	2.579	1	5		KFBFRM
COc1c(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123218	561996567	/nfs/dbraw/zinc/99/65/67/561996567.db2.gz	OONXFCGZNYWSGG-GOSISDBHSA-N	-1	0	568.514	2.579	1	5		KFBFRM
COc1c(N2CCN(C(=O)c3ccco3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123404	561996706	/nfs/dbraw/zinc/99/67/06/561996706.db2.gz	WJKNBOZVHPFCSN-UHFFFAOYSA-N	-1	0	500.439	2.646	1	5		KFBFRM
O=C([O-])Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c3)cc21	ZINC000036338509	562056980	/nfs/dbraw/zinc/05/69/80/562056980.db2.gz	ONWXFZVXNOZZFR-UHFFFAOYSA-N	-1	0	546.418	2.814	1	5		KFBFRM
C[C@@H]1COc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000043641206	562650505	/nfs/dbraw/zinc/65/05/05/562650505.db2.gz	HDUDYKXGTHGQFO-CYBMUJFWSA-N	-1	0	526.477	2.751	1	5		KFBFRM
C[C@H]1COc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000043641207	562650531	/nfs/dbraw/zinc/65/05/31/562650531.db2.gz	HDUDYKXGTHGQFO-ZDUSSCGKSA-N	-1	0	526.477	2.751	1	5		KFBFRM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCc1ccc2ccc3cccc4ccc1c2c34)[C@@H](C)O)C(=O)[O-]	ZINC000072126778	562725370	/nfs/dbraw/zinc/72/53/70/562725370.db2.gz	XMTPXACLDZCBPY-SSKZLDDGSA-N	-1	0	646.741	2.545	1	5		KFBFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2cc(I)c3ccccc3c2c1	ZINC000082152408	562740064	/nfs/dbraw/zinc/74/00/64/562740064.db2.gz	OETACQDMBICFOM-ZWKOTPCHSA-N	-1	0	504.280	2.549	1	5		KFBFRM
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000095561242	562763316	/nfs/dbraw/zinc/76/33/16/562763316.db2.gz	IFQHCTOJXIZJKD-BBACVFHCSA-N	-1	0	805.845	2.673	1	5		KFBFRM
O=c1nc([O-])[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(=O)[nH]c1-3	ZINC000096906890	562798937	/nfs/dbraw/zinc/79/89/37/562798937.db2.gz	MCFUUEOZHRDMOF-SZPZYZBQSA-N	-1	0	594.500	2.620	1	5		KFBFRM
O=c1nc([O-])[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(=O)[nH]c1-3	ZINC000096906893	562798950	/nfs/dbraw/zinc/79/89/50/562798950.db2.gz	CWXAXSKHIKSQOV-SZPZYZBQSA-N	-1	0	594.500	2.620	1	5		KFBFRM
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5c(cc(S(=O)(=O)[O-])c6ccccc65)oc2c34)C1	ZINC000101824713	562812251	/nfs/dbraw/zinc/81/22/51/562812251.db2.gz	ZXSQNTSICNNBDF-NSHDSACASA-N	-1	0	511.487	2.974	1	5		KFBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)c(F)cc2c1=O	ZINC000103231220	562818234	/nfs/dbraw/zinc/81/82/34/562818234.db2.gz	FZWZULHUBJAERE-UHFFFAOYSA-N	-1	0	578.601	2.553	1	5		KFBFRM
COc1ccc([C@H](c2c(N)n(C)c(=O)n(C)c2=O)c2c([O-])c3ccc4ccccc4c3oc2=O)cc1OC	ZINC000103237005	562818903	/nfs/dbraw/zinc/81/89/03/562818903.db2.gz	SIEMQADUBCULCS-FQEVSTJZSA-N	-1	0	515.522	2.829	1	5		KFBFRM
COc1ccc([C@@H](c2c(N)n(C)c(=O)n(C)c2=O)c2c([O-])c3ccc4ccccc4c3oc2=O)cc1OC	ZINC000103237008	562818897	/nfs/dbraw/zinc/81/88/97/562818897.db2.gz	SIEMQADUBCULCS-HXUWFJFHSA-N	-1	0	515.522	2.829	1	5		KFBFRM
O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@@H]1O	ZINC000169349045	562862414	/nfs/dbraw/zinc/86/24/14/562862414.db2.gz	BFHMVGJYMICIPN-ULJNMVGASA-N	-1	0	543.429	2.838	1	5		KFBFRM
CC(C)[C@@]1(n2cc(-c3cc([N+](=O)[O-])ccc3[O-])nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O	ZINC000473086951	562897128	/nfs/dbraw/zinc/89/71/28/562897128.db2.gz	JAVPTLABFBCCDD-MUUNZHRXSA-N	-1	0	560.567	2.997	1	5		KFBFRM
CC(C)[C@]1(n2cc(-c3cc([N+](=O)[O-])ccc3[O-])nn2)Oc2c(cc3ccc(=O)oc3c2CN2CCN(C)CC2)C1=O	ZINC000473086952	562897105	/nfs/dbraw/zinc/89/71/05/562897105.db2.gz	JAVPTLABFBCCDD-NDEPHWFRSA-N	-1	0	560.567	2.997	1	5		KFBFRM
Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000473108718	562898429	/nfs/dbraw/zinc/89/84/29/562898429.db2.gz	OHGPCSBRCACARF-FQEVSTJZSA-N	-1	0	597.648	2.760	1	5		KFBFRM
Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000473108722	562898425	/nfs/dbraw/zinc/89/84/25/562898425.db2.gz	OHGPCSBRCACARF-HXUWFJFHSA-N	-1	0	597.648	2.760	1	5		KFBFRM
O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccccc2)C1=O	ZINC000473146794	562901367	/nfs/dbraw/zinc/90/13/67/562901367.db2.gz	DIUQOXWAEHGFOR-UNMCSNQZSA-N	-1	0	556.984	2.828	1	5		KFBFRM
O=C([O-])C1=C(COC(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000653735482	562909622	/nfs/dbraw/zinc/90/96/22/562909622.db2.gz	QBDJTAVKTASEQF-QFQXNSOFSA-N	-1	0	734.691	2.823	1	5		KFBFRM
O=C([O-])C1=C(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000653735496	562909620	/nfs/dbraw/zinc/90/96/20/562909620.db2.gz	UHSYCVQOYQVJDM-QFQXNSOFSA-N	-1	0	690.682	2.687	1	5		KFBFRM
COC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000059796330	562702299	/nfs/dbraw/zinc/70/22/99/562702299.db2.gz	ZBYDKRSLNBFNGP-NRFANRHFSA-N	-1	0	533.515	2.741	3	5		KFBFRM
COC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000059796331	562702318	/nfs/dbraw/zinc/70/23/18/562702318.db2.gz	ZBYDKRSLNBFNGP-OAQYLSRUSA-N	-1	0	533.515	2.741	3	5		KFBFRM
COC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000059796521	562702369	/nfs/dbraw/zinc/70/23/69/562702369.db2.gz	RLEBFVHVTLQPHV-NRFANRHFSA-N	-1	0	533.515	2.741	3	5		KFBFRM
COC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000059796522	562702335	/nfs/dbraw/zinc/70/23/35/562702335.db2.gz	RLEBFVHVTLQPHV-OAQYLSRUSA-N	-1	0	533.515	2.741	3	5		KFBFRM