smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cc(C)ccc2C)cc1	ZINC000001078728	194019655	/nfs/dbraw/zinc/01/96/55/194019655.db2.gz	FBVARRFIBFKCMK-UHFFFAOYSA-N	0	2	463.519	5.008	50	5		JKBALN
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1C	ZINC000016778357	525329322	/nfs/dbraw/zinc/32/93/22/525329322.db2.gz	YGWUHUGHLITNKM-UHFFFAOYSA-N	0	2	463.519	5.008	50	5		JKBALN
O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1	ZINC000000651589	553732942	/nfs/dbraw/zinc/73/29/42/553732942.db2.gz	FYGSQZHEDKHEPF-JOCHJYFZSA-N	0	2	464.403	5.754	50	5		JKBALN
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1C	ZINC000006172294	554514388	/nfs/dbraw/zinc/51/43/88/554514388.db2.gz	HNPQWHYNZGPHKG-UHFFFAOYSA-N	0	2	483.937	5.353	50	5		JKBALN
Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1	ZINC000013739233	555606683	/nfs/dbraw/zinc/60/66/83/555606683.db2.gz	ZGNNWMBGVUHEDE-LJQANCHMSA-N	0	2	476.432	5.939	50	5		JKBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020212933	555706481	/nfs/dbraw/zinc/70/64/81/555706481.db2.gz	POOVDQQAESIOKJ-VWLOTQADSA-N	0	2	482.496	5.220	50	5		JKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000020212916	555706510	/nfs/dbraw/zinc/70/65/10/555706510.db2.gz	YYJFMEBTXGTUJU-HSZRJFAPSA-N	0	2	489.329	5.806	50	5		JKBALN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Cl)ccc1Cl	ZINC000012659820	556100487	/nfs/dbraw/zinc/10/04/87/556100487.db2.gz	QJIKVBHZHOGCBN-UHFFFAOYSA-N	0	2	490.328	5.389	50	5		JKBALN
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F	ZINC000001324149	194085199	/nfs/dbraw/zinc/08/51/99/194085199.db2.gz	GATLWCSQKZJIRU-UHFFFAOYSA-N	0	2	468.844	6.457	50	5		JKBALN
O=C(Nc1ccc2nc3c(=O)[nH]c(=S)nc-3[nH]c2c1)N1c2ccccc2Sc2ccccc21	ZINC000001804226	194143375	/nfs/dbraw/zinc/14/33/75/194143375.db2.gz	LLGIZHSHWRYAPO-UHFFFAOYSA-N	0	2	470.539	5.364	50	5		JKBALN
O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2-c2ccccc2)cc1	ZINC000009310174	555085853	/nfs/dbraw/zinc/08/58/53/555085853.db2.gz	YPOCRAUNYOKSCK-UHFFFAOYSA-N	0	2	479.467	6.395	50	5		JKBALN
O=C(c1ccc(F)cc1)c1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2-c2ccccc2)cc1	ZINC000009310174	555085855	/nfs/dbraw/zinc/08/58/55/555085855.db2.gz	YPOCRAUNYOKSCK-UHFFFAOYSA-N	0	2	479.467	6.395	50	5		JKBALN
Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000013739578	555607142	/nfs/dbraw/zinc/60/71/42/555607142.db2.gz	TUZVYQDYGIFYJY-LJQANCHMSA-N	0	2	476.432	5.939	50	5		JKBALN
O=[N+]([O-])c1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)ccc1O	ZINC000015015802	555856496	/nfs/dbraw/zinc/85/64/96/555856496.db2.gz	CKYFPLVYQKQLPG-OAQYLSRUSA-N	0	2	493.932	5.601	50	5		JKBALN
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C)c1	ZINC000016035556	556118969	/nfs/dbraw/zinc/11/89/69/556118969.db2.gz	QLBLSMBISXMNFM-UHFFFAOYSA-N	0	2	463.519	5.008	50	5		JKBALN
CCOc1ccc(S(=O)(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2OCc2ccccc2)cc1	ZINC000089991191	569720775	/nfs/dbraw/zinc/72/07/75/569720775.db2.gz	SZHBDKJSMCMOBX-UHFFFAOYSA-N	0	2	462.911	5.027	50	5		JKBALN
CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S	ZINC000101494838	569799952	/nfs/dbraw/zinc/79/99/52/569799952.db2.gz	YRUIFRMXPDSEBY-LJQANCHMSA-N	0	2	482.587	5.678	50	5		JKBALN
CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101494838	569799954	/nfs/dbraw/zinc/79/99/54/569799954.db2.gz	YRUIFRMXPDSEBY-LJQANCHMSA-N	0	2	482.587	5.678	50	5		JKBALN
COc1ccc(-c2c(NC(=O)c3ccccc3)oc3cc4ccccc4cc3c2=O)cc1OC	ZINC000001323506	194085024	/nfs/dbraw/zinc/08/50/24/194085024.db2.gz	MXWXLXQDAZOVSG-UHFFFAOYSA-N	0	2	451.478	5.883	50	5	biogenic	JKBALN
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1	ZINC000000652986	553733625	/nfs/dbraw/zinc/73/36/25/553733625.db2.gz	PXNGAHHJIFUZIY-UHFFFAOYSA-N	0	2	462.893	6.095	50	5		JKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000002746160	554324081	/nfs/dbraw/zinc/32/40/81/554324081.db2.gz	AJUSZRPQASCJCE-HSZRJFAPSA-N	0	2	489.329	5.806	50	5		JKBALN
O=C(Nc1ccccc1C(F)(F)F)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000009097219	554895932	/nfs/dbraw/zinc/89/59/32/554895932.db2.gz	YNSNPXIUNGHKCS-UHFFFAOYSA-N	0	2	499.854	5.320	50	5		JKBALN
Cc1[nH]c2ccccc2c1C(c1c(C)[nH]c2ccccc21)c1cc([N+](=O)[O-])cc(Br)c1O	ZINC000015016192	555857100	/nfs/dbraw/zinc/85/71/00/555857100.db2.gz	DZWGWRPFRUAQJK-UHFFFAOYSA-N	0	2	490.357	6.823	50	5		JKBALN
Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012659823	556100411	/nfs/dbraw/zinc/10/04/11/556100411.db2.gz	CCHCIOSRZZYZQZ-UHFFFAOYSA-N	0	2	469.910	5.044	50	5		JKBALN
CCCCn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101494753	569800143	/nfs/dbraw/zinc/80/01/43/569800143.db2.gz	UBGVDUFPWFDJOC-LJQANCHMSA-N	0	2	482.587	5.678	50	5		JKBALN
CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101494753	569800144	/nfs/dbraw/zinc/80/01/44/569800144.db2.gz	UBGVDUFPWFDJOC-LJQANCHMSA-N	0	2	482.587	5.678	50	5		JKBALN
Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4c5ccccc5cc5ccccc54)[C@H]3C2=O)cc1	ZINC000102740842	569819102	/nfs/dbraw/zinc/81/91/02/569819102.db2.gz	JPCDTXWJEMQXSW-DYIKCSJPSA-N	0	2	484.555	6.353	50	5		JKBALN
Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000137760868	569865171	/nfs/dbraw/zinc/86/51/71/569865171.db2.gz	UYBWKWDHNCKTGM-LJQANCHMSA-N	0	2	476.432	5.939	50	5		JKBALN
O=[N+]([O-])c1cc(Cl)cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c1O	ZINC000012600487	195045763	/nfs/dbraw/zinc/04/57/63/195045763.db2.gz	UUXOEKDMJLGXBP-UHFFFAOYSA-N	0	2	465.943	6.762	50	5		JKBALN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)ccc1Cl	ZINC000012659821	195079668	/nfs/dbraw/zinc/07/96/68/195079668.db2.gz	PRFXEBQNMXUHFI-UHFFFAOYSA-N	0	2	490.328	5.389	50	5		JKBALN
O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1	ZINC000000843878	553794458	/nfs/dbraw/zinc/79/44/58/553794458.db2.gz	BYHUYKVNSGLLMD-JOCHJYFZSA-N	0	2	475.302	5.497	50	5		JKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3ccc(Sc4ccccc4)cc3)[nH]2)c1	ZINC000002921415	554410896	/nfs/dbraw/zinc/41/08/96/554410896.db2.gz	PMSVQFOHRJWQFE-UHFFFAOYSA-N	0	2	465.534	7.176	50	5		JKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)c1	ZINC000002921415	554410897	/nfs/dbraw/zinc/41/08/97/554410897.db2.gz	PMSVQFOHRJWQFE-UHFFFAOYSA-N	0	2	465.534	7.176	50	5		JKBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ccccc32)c1	ZINC000006142076	554508485	/nfs/dbraw/zinc/50/84/85/554508485.db2.gz	VVMHPAGDGIVPAF-UHFFFAOYSA-N	0	2	471.498	5.236	50	5		JKBALN
CC(C)(C)[C@H]1CCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3c2C1	ZINC000008765731	554666518	/nfs/dbraw/zinc/66/65/18/554666518.db2.gz	KYPDREOGWANLED-ZDUSSCGKSA-N	0	2	462.955	5.946	50	5		JKBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1	ZINC000008951407	554834264	/nfs/dbraw/zinc/83/42/64/554834264.db2.gz	MQWOWGOBBSHSBS-UHFFFAOYSA-N	0	2	489.435	5.101	50	5		JKBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)c1	ZINC000012523927	555993482	/nfs/dbraw/zinc/99/34/82/555993482.db2.gz	NWUPWQVHIYPITQ-UHFFFAOYSA-N	0	2	471.498	5.236	50	5		JKBALN
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000012659828	556100509	/nfs/dbraw/zinc/10/05/09/556100509.db2.gz	YWLYECYNKHODRE-UHFFFAOYSA-N	0	2	469.910	5.044	50	5		JKBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100870066	569772955	/nfs/dbraw/zinc/77/29/55/569772955.db2.gz	MXTQONRDLVZQDS-UHFFFAOYSA-N	0	2	481.512	5.174	50	5		JKBALN
CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S	ZINC000101494750	569799980	/nfs/dbraw/zinc/79/99/80/569799980.db2.gz	UBGVDUFPWFDJOC-IBGZPJMESA-N	0	2	482.587	5.678	50	5		JKBALN
CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101494750	569799982	/nfs/dbraw/zinc/79/99/82/569799982.db2.gz	UBGVDUFPWFDJOC-IBGZPJMESA-N	0	2	482.587	5.678	50	5		JKBALN
Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000137761085	569865132	/nfs/dbraw/zinc/86/51/32/569865132.db2.gz	UYBWKWDHNCKTGM-IBGZPJMESA-N	0	2	476.432	5.939	50	5		JKBALN
Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4c5ccccc5cc5ccccc54)[C@H]3C2=O)cc1	ZINC000245310670	570063259	/nfs/dbraw/zinc/06/32/59/570063259.db2.gz	JPCDTXWJEMQXSW-IDZRBWSNSA-N	0	2	484.555	6.353	50	5		JKBALN
CCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc21	ZINC000004013076	194369552	/nfs/dbraw/zinc/36/95/52/194369552.db2.gz	FGRPPTNBCDHZSA-UHFFFAOYSA-N	0	2	480.926	5.451	50	5		JKBALN
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])cc1	ZINC000000652731	553733697	/nfs/dbraw/zinc/73/36/97/553733697.db2.gz	IKTHXJPNVVRFSO-UHFFFAOYSA-N	0	2	462.893	5.324	50	5		JKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000002746460	554324360	/nfs/dbraw/zinc/32/43/60/554324360.db2.gz	KMPYDSCNIMFPIX-HSZRJFAPSA-N	0	2	489.329	5.806	50	5		JKBALN
Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1	ZINC000008934345	554828852	/nfs/dbraw/zinc/82/88/52/554828852.db2.gz	ZGNNWMBGVUHEDE-IBGZPJMESA-N	0	2	476.432	5.939	50	5		JKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000020212912	555706603	/nfs/dbraw/zinc/70/66/03/555706603.db2.gz	YYJFMEBTXGTUJU-QHCPKHFHSA-N	0	2	489.329	5.806	50	5		JKBALN
O=[N+]([O-])c1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)ccc1O	ZINC000015015803	555856490	/nfs/dbraw/zinc/85/64/90/555856490.db2.gz	CKYFPLVYQKQLPG-NRFANRHFSA-N	0	2	493.932	5.601	50	5		JKBALN
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000012562267	556056093	/nfs/dbraw/zinc/05/60/93/556056093.db2.gz	NBASGOMROIVVHJ-UHFFFAOYSA-N	0	2	499.854	5.320	50	5		JKBALN
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1	ZINC000012659813	556100495	/nfs/dbraw/zinc/10/04/95/556100495.db2.gz	GOKGFYZZIFKSGO-UHFFFAOYSA-N	0	2	483.937	5.353	50	5		JKBALN
CCc1ccc(-c2nc3cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1	ZINC000035151877	569676119	/nfs/dbraw/zinc/67/61/19/569676119.db2.gz	BZZJAVJGFQVBLK-UHFFFAOYSA-N	0	2	457.895	5.420	50	5		JKBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100700437	569767038	/nfs/dbraw/zinc/76/70/38/569767038.db2.gz	HVQBMIZMVLLYJW-UHFFFAOYSA-N	0	2	481.512	5.174	50	5		JKBALN
Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000004642467	524809414	/nfs/dbraw/zinc/80/94/14/524809414.db2.gz	XBYJJBIYIWIJPN-UHFFFAOYSA-N	0	2	469.910	5.044	50	5		JKBALN
Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000002761747	554331821	/nfs/dbraw/zinc/33/18/21/554331821.db2.gz	WRGMXOCKEDGHST-UHFFFAOYSA-N	0	2	478.530	5.050	50	5		JKBALN
CCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000008738627	554640257	/nfs/dbraw/zinc/64/02/57/554640257.db2.gz	JTCFUIHDOBRZOM-UHFFFAOYSA-N	0	2	493.545	5.261	50	5		JKBALN
CC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3c2C1	ZINC000008765730	554666534	/nfs/dbraw/zinc/66/65/34/554666534.db2.gz	KYPDREOGWANLED-CYBMUJFWSA-N	0	2	462.955	5.946	50	5		JKBALN
CC1(C)Cc2oc3c(cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3Cl)c2C(=O)C1	ZINC000012293489	555949683	/nfs/dbraw/zinc/94/96/83/555949683.db2.gz	RNJUBYGWUQLQLC-UHFFFAOYSA-N	0	2	483.329	5.604	50	5		JKBALN
Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000012659827	556100419	/nfs/dbraw/zinc/10/04/19/556100419.db2.gz	LSXOYBYSXGXGHU-UHFFFAOYSA-N	0	2	483.937	5.353	50	5		JKBALN
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C	ZINC000012659825	556100461	/nfs/dbraw/zinc/10/04/61/556100461.db2.gz	HBBIOXVENMAPHX-UHFFFAOYSA-N	0	2	483.937	5.353	50	5		JKBALN
O=C(Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000031651463	556401284	/nfs/dbraw/zinc/40/12/84/556401284.db2.gz	TYGOFFWTASZIJG-UHFFFAOYSA-N	0	2	484.292	5.094	50	5		JKBALN
CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S	ZINC000101494837	569800179	/nfs/dbraw/zinc/80/01/79/569800179.db2.gz	YRUIFRMXPDSEBY-IBGZPJMESA-N	0	2	482.587	5.678	50	5		JKBALN
CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101494837	569800180	/nfs/dbraw/zinc/80/01/80/569800180.db2.gz	YRUIFRMXPDSEBY-IBGZPJMESA-N	0	2	482.587	5.678	50	5		JKBALN
Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4c5ccccc5cc5ccccc54)[C@@H]3C2=O)cc1	ZINC000102740839	569819069	/nfs/dbraw/zinc/81/90/69/569819069.db2.gz	JPCDTXWJEMQXSW-OIFRRMEBSA-N	0	2	484.555	6.353	50	5		JKBALN
Oc1c(Br)cc(-c2nc3c([nH]2)c2ccccc2c2ccccc32)cc1Br	ZINC000003090107	194224879	/nfs/dbraw/zinc/22/48/79/194224879.db2.gz	GEHVETORCWDUNG-UHFFFAOYSA-N	0	2	468.148	6.767	50	5		JKBALN
O=c1nc(C(Cl)=Cc2cc([N+](=O)[O-])ccc2Cl)[nH]c2cc(-c3ccc(F)cc3)sc21	ZINC000012639906	195069948	/nfs/dbraw/zinc/06/99/48/195069948.db2.gz	OMASBULQVBATJR-NVNXTCNLSA-N	0	2	462.289	6.089	50	5		JKBALN
COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl	ZINC000016778371	524722088	/nfs/dbraw/zinc/72/20/88/524722088.db2.gz	VTMQSQXLCMJHLF-UHFFFAOYSA-N	0	2	499.936	5.053	50	5		JKBALN
O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1cccc(C(F)(F)F)c1	ZINC000000651587	553732935	/nfs/dbraw/zinc/73/29/35/553732935.db2.gz	FYGSQZHEDKHEPF-QFIPXVFZSA-N	0	2	464.403	5.754	50	5		JKBALN
O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1	ZINC000000843877	553794496	/nfs/dbraw/zinc/79/44/96/553794496.db2.gz	BYHUYKVNSGLLMD-QFIPXVFZSA-N	0	2	475.302	5.497	50	5		JKBALN
O=C(Nc1ccc(Br)cc1)c1ccc(OC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000008856259	554752277	/nfs/dbraw/zinc/75/22/77/554752277.db2.gz	HWNDDUKAFWOGQS-UHFFFAOYSA-N	0	2	472.320	5.385	50	5		JKBALN
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000020212936	555706562	/nfs/dbraw/zinc/70/65/62/555706562.db2.gz	POOVDQQAESIOKJ-RUZDIDTESA-N	0	2	482.496	5.220	50	5		JKBALN
CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012659829	556100523	/nfs/dbraw/zinc/10/05/23/556100523.db2.gz	FTVYCFSINBKWDK-UHFFFAOYSA-N	0	2	483.937	5.298	50	5		JKBALN
CC(C)(C)c1cc(-n2c3ccccc3nc2-c2cc([N+](=O)[O-])ccc2O)cc(C(C)(C)C)c1O	ZINC000008657909	569592541	/nfs/dbraw/zinc/59/25/41/569592541.db2.gz	TYMMFWXDRKMKFF-UHFFFAOYSA-N	0	2	459.546	6.607	50	5		JKBALN
O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1	ZINC000096581686	569741786	/nfs/dbraw/zinc/74/17/86/569741786.db2.gz	JXBFBSDXXBWGCE-JOCHJYFZSA-N	0	2	475.302	5.497	50	5		JKBALN
O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@H](c2ccc(Br)cc2)N1c1ccccc1	ZINC000096581688	569741800	/nfs/dbraw/zinc/74/18/00/569741800.db2.gz	JXBFBSDXXBWGCE-QFIPXVFZSA-N	0	2	475.302	5.497	50	5		JKBALN
O=[N+]([O-])c1cc(Oc2c(F)c(F)c(Oc3ccc(O)c([N+](=O)[O-])c3)c(F)c2F)ccc1O	ZINC000098086366	569750322	/nfs/dbraw/zinc/75/03/22/569750322.db2.gz	QWYYEDHTFYGBHO-UHFFFAOYSA-N	0	2	456.260	5.055	50	5		JKBALN
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100863736	569772821	/nfs/dbraw/zinc/77/28/21/569772821.db2.gz	NWEOYUOCHHBMJF-UHFFFAOYSA-N	0	2	481.512	5.174	50	5		JKBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000002143929	554065317	/nfs/dbraw/zinc/06/53/17/554065317.db2.gz	UFLJNBBYHNCVRY-UHFFFAOYSA-N	0	2	465.896	5.108	50	5		JKBALN
Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000002401732	554186394	/nfs/dbraw/zinc/18/63/94/554186394.db2.gz	OQKVYZLLZDOIGS-UHFFFAOYSA-N	0	2	483.937	5.353	50	5		JKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000002746159	554324061	/nfs/dbraw/zinc/32/40/61/554324061.db2.gz	AJUSZRPQASCJCE-QHCPKHFHSA-N	0	2	489.329	5.806	50	5		JKBALN
Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000002746459	554324397	/nfs/dbraw/zinc/32/43/97/554324397.db2.gz	KMPYDSCNIMFPIX-QHCPKHFHSA-N	0	2	489.329	5.806	50	5		JKBALN
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000006166548	554514044	/nfs/dbraw/zinc/51/40/44/554514044.db2.gz	QIOODCBSHGKEBI-UHFFFAOYSA-N	0	2	469.910	5.044	50	5		JKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccc(Sc4ccccc4)c3)[nH]2)c1	ZINC000006446742	554540967	/nfs/dbraw/zinc/54/09/67/554540967.db2.gz	HQMCDKZUYNXSCK-UHFFFAOYSA-N	0	2	465.534	7.176	50	5		JKBALN
O=[N+]([O-])c1ccc(O)c(-c2nc(-c3cccc(Sc4ccccc4)c3)c(-c3ccccc3)[nH]2)c1	ZINC000006446742	554540970	/nfs/dbraw/zinc/54/09/70/554540970.db2.gz	HQMCDKZUYNXSCK-UHFFFAOYSA-N	0	2	465.534	7.176	50	5		JKBALN
Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1	ZINC000013739579	555607099	/nfs/dbraw/zinc/60/70/99/555607099.db2.gz	TUZVYQDYGIFYJY-IBGZPJMESA-N	0	2	476.432	5.939	50	5		JKBALN
Cc1ccc(Sc2ccc(/C=C/c3ccc4c(Cl)cc(Cl)c(O)c4n3)cc2[N+](=O)[O-])cc1	ZINC000015978516	556098529	/nfs/dbraw/zinc/09/85/29/556098529.db2.gz	ZWTAMBPCLWVUAF-GQCTYLIASA-N	0	2	483.376	7.785	50	5		JKBALN
O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)ccc1Cl	ZINC000017250130	556247825	/nfs/dbraw/zinc/24/78/25/556247825.db2.gz	FEAPGFHWUWBZRI-UHFFFAOYSA-N	0	2	490.328	5.389	50	5		JKBALN
O=[N+]([O-])c1ccc(Oc2ccc(F)cc2Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1	ZINC000013063424	556260169	/nfs/dbraw/zinc/26/01/69/556260169.db2.gz	IEDOLBZZQRAKKB-UHFFFAOYSA-N	0	2	457.266	5.634	50	5		JKBALN