smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)o1	ZINC000001208297	194070695	/nfs/dbraw/zinc/07/06/95/194070695.db2.gz	MBBPKQYJSGKFAH-UHFFFAOYSA-N	-1	1	455.426	5.929	50	5		JKBAMM
CCCCCCc1cc2cc(-c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(=O)oc2cc1[O-]	ZINC000001812515	194144982	/nfs/dbraw/zinc/14/49/82/194144982.db2.gz	BBWSNJUAIMOWSK-UHFFFAOYSA-N	-1	1	450.516	6.320	50	5		JKBAMM
S=c1[n-]nc2c3sc4nc5c(c(-c6ccc(Cl)cc6)c4c3ncn12)CCc1sccc1-5	ZINC000008411744	554577606	/nfs/dbraw/zinc/57/76/06/554577606.db2.gz	MCCLCRZJPBKRMD-UHFFFAOYSA-N	-1	1	478.027	6.697	50	5		JKBAMM
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000009128873	554926209	/nfs/dbraw/zinc/92/62/09/554926209.db2.gz	WXQLHVWUHGBVLU-FQEVSTJZSA-N	-1	1	475.497	5.042	50	5		JKBAMM
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000009128873	554926211	/nfs/dbraw/zinc/92/62/11/554926211.db2.gz	WXQLHVWUHGBVLU-FQEVSTJZSA-N	-1	1	475.497	5.042	50	5		JKBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)CCCCCNC(=O)OCc4ccccc4)cc3oc12	ZINC000009430430	555198175	/nfs/dbraw/zinc/19/81/75/555198175.db2.gz	IPLMAPMCEASLOY-UHFFFAOYSA-N	-1	1	489.524	5.352	50	5		JKBAMM
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1	ZINC000013591154	555525505	/nfs/dbraw/zinc/52/55/05/555525505.db2.gz	WXQLHVWUHGBVLU-HXUWFJFHSA-N	-1	1	475.497	5.042	50	5		JKBAMM
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O	ZINC000013591154	555525506	/nfs/dbraw/zinc/52/55/06/555525506.db2.gz	WXQLHVWUHGBVLU-HXUWFJFHSA-N	-1	1	475.497	5.042	50	5		JKBAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	ZINC000020096433	555632489	/nfs/dbraw/zinc/63/24/89/555632489.db2.gz	LNTSZQNWYKYWGE-UHFFFAOYSA-N	-1	1	458.474	5.351	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1	ZINC000013894599	555642142	/nfs/dbraw/zinc/64/21/42/555642142.db2.gz	BDRWKIOJKJOYEO-YBEGLDIGSA-N	-1	1	481.349	5.144	50	5		JKBAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc([N+](=O)[O-])c1OCCCOc1cccc(C)c1	ZINC000013940268	555650583	/nfs/dbraw/zinc/65/05/83/555650583.db2.gz	FYDHAQLAVLWLNE-CPNJWEJPSA-N	-1	1	474.560	5.479	50	5		JKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1SCc1ccc(Br)cc1	ZINC000012541687	556015849	/nfs/dbraw/zinc/01/58/49/556015849.db2.gz	YSPKKOQQHKAWHK-UHFFFAOYSA-N	-1	1	479.377	5.450	50	5		JKBAMM
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2Cl)c(Cl)c1	ZINC000001037954	194007358	/nfs/dbraw/zinc/00/73/58/194007358.db2.gz	WGTZRDOUQWEQMR-UHFFFAOYSA-N	-1	1	491.711	6.287	50	5		JKBAMM
CCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21	ZINC000004013077	194369535	/nfs/dbraw/zinc/36/95/35/194369535.db2.gz	MVENOIDKNNLBBP-UHFFFAOYSA-N	-1	1	460.508	5.106	50	5		JKBAMM
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009128604	554925732	/nfs/dbraw/zinc/92/57/32/554925732.db2.gz	YXTBRVTUKACQMG-NRFANRHFSA-N	-1	1	489.524	5.351	50	5		JKBAMM
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009128604	554925733	/nfs/dbraw/zinc/92/57/33/554925733.db2.gz	YXTBRVTUKACQMG-NRFANRHFSA-N	-1	1	489.524	5.351	50	5		JKBAMM
CC(=O)Nc1ccc(Sc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc1	ZINC000009255090	555031292	/nfs/dbraw/zinc/03/12/92/555031292.db2.gz	OIKSUFGRSQHNKA-UHFFFAOYSA-N	-1	1	471.560	5.122	50	5		JKBAMM
O=C(c1ccc(F)cc1)c1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])[nH]c2-c2ccccc2)cc1	ZINC000009310174	555085851	/nfs/dbraw/zinc/08/58/51/555085851.db2.gz	YPOCRAUNYOKSCK-UHFFFAOYSA-N	-1	1	479.467	6.395	50	5		JKBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)cc1[N+](=O)[O-]	ZINC000012634091	556094019	/nfs/dbraw/zinc/09/40/19/556094019.db2.gz	YVCHSSLGNJFROD-NTUHNPAUSA-N	-1	1	471.922	5.009	50	5		JKBAMM
O=C([O-])c1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3cc([N+](=O)[O-])ccc3-4)c(-c3ccccc3)[nH]2)cc1	ZINC000008468440	569591859	/nfs/dbraw/zinc/59/18/59/569591859.db2.gz	LRKUZGQURXMNSR-UHFFFAOYSA-N	-1	1	487.471	6.229	50	5		JKBAMM
CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101494838	569799951	/nfs/dbraw/zinc/79/99/51/569799951.db2.gz	YRUIFRMXPDSEBY-LJQANCHMSA-N	-1	1	482.587	5.678	50	5		JKBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)[C@H]1CCC	ZINC000245325253	570064113	/nfs/dbraw/zinc/06/41/13/570064113.db2.gz	DKWKOZZKOLAJTN-YIXXDRMTSA-N	-1	1	492.576	5.074	50	5		JKBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@H]1CCC	ZINC000245325586	570064248	/nfs/dbraw/zinc/06/42/48/570064248.db2.gz	FXMQFUVZDQRIIR-ATIYNZHBSA-N	-1	1	478.549	5.031	50	5		JKBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000001149056	194049651	/nfs/dbraw/zinc/04/96/51/194049651.db2.gz	NBJSEIYXLWLESL-UHFFFAOYSA-N	-1	1	499.854	5.320	50	5		JKBAMM
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1	ZINC000001206309	194070019	/nfs/dbraw/zinc/07/00/19/194070019.db2.gz	BDDJHJDPKGAPPZ-SDNWHVSQSA-N	-1	1	467.437	6.021	50	5		JKBAMM
O=c1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc2oc(-c3ccccc3)cc([O-])c1-2	ZINC000001793748	194141704	/nfs/dbraw/zinc/14/17/04/194141704.db2.gz	AHLYXCINYVTILA-UHFFFAOYSA-N	-1	1	488.330	5.793	50	5		JKBAMM
Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)[N-]c1ccc2sc3ccc(Cl)cc3c(=O)c2c1	ZINC000012462423	524944884	/nfs/dbraw/zinc/94/48/84/524944884.db2.gz	RHVRTQYBJVBRPC-UHFFFAOYSA-N	-1	1	499.013	5.304	50	5		JKBAMM
O=[N+]([O-])c1c(NN(c2ccccc2)c2ccccc2)[n-]cnc1=NN(c1ccccc1)c1ccccc1	ZINC000008397635	554572645	/nfs/dbraw/zinc/57/26/45/554572645.db2.gz	SBMBEWUFESAVAR-UHFFFAOYSA-N	-1	1	489.539	6.715	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1	ZINC000008766488	554666922	/nfs/dbraw/zinc/66/69/22/554666922.db2.gz	MPBWUDPFPIHRNH-NSIKDUERSA-N	-1	1	460.842	6.388	50	5		JKBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1[N+](=O)[O-]	ZINC000008833867	554731510	/nfs/dbraw/zinc/73/15/10/554731510.db2.gz	CQEGCCORNZWHEU-UHFFFAOYSA-N	-1	1	451.529	5.495	50	5		JKBAMM
CCC(C)(C)[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3c2C1	ZINC000008974215	554845841	/nfs/dbraw/zinc/84/58/41/554845841.db2.gz	OUFKNHCIQLVDCO-INIZCTEOSA-N	-1	1	456.564	5.991	50	5		JKBAMM
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3cccc(C)c3oc-2c1	ZINC000009128606	554925719	/nfs/dbraw/zinc/92/57/19/554925719.db2.gz	YXTBRVTUKACQMG-OAQYLSRUSA-N	-1	1	489.524	5.351	50	5		JKBAMM
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1c(C)cccc1c2=O	ZINC000009128606	554925722	/nfs/dbraw/zinc/92/57/22/554925722.db2.gz	YXTBRVTUKACQMG-OAQYLSRUSA-N	-1	1	489.524	5.351	50	5		JKBAMM
Cc1cc2nc(-c3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3[O-])oc2c(C)c1	ZINC000009422005	555187740	/nfs/dbraw/zinc/18/77/40/555187740.db2.gz	KNMOTSNWKJWAOG-UHFFFAOYSA-N	-1	1	472.501	5.578	50	5		JKBAMM
O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)c1	ZINC000013937381	555649596	/nfs/dbraw/zinc/64/95/96/555649596.db2.gz	KXUZXJNDVFKFTE-UHFFFAOYSA-N	-1	1	497.385	5.511	50	5		JKBAMM
O=c1c2ccccc2sc2ccc([N-]S(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)cc21	ZINC000012377175	555965744	/nfs/dbraw/zinc/96/57/44/555965744.db2.gz	ZIYOJIYNQMDJQE-UHFFFAOYSA-N	-1	1	455.560	5.787	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1	ZINC000015769498	555988343	/nfs/dbraw/zinc/98/83/43/555988343.db2.gz	MPBWUDPFPIHRNH-MKMNVTDBSA-N	-1	1	460.842	6.388	50	5		JKBAMM
Cc1cc2nc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3[O-])oc2c(C)c1	ZINC000027521435	556284520	/nfs/dbraw/zinc/28/45/20/556284520.db2.gz	OAVKOXOTVJAQOC-UHFFFAOYSA-N	-1	1	469.453	6.238	50	5		JKBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(SC/C=C/c3ccccc3)c([N+](=O)[O-])c2)c(C)c1	ZINC000013129439	556352415	/nfs/dbraw/zinc/35/24/15/556352415.db2.gz	ABTPQOVPOOANKO-RMKNXTFCSA-N	-1	1	454.573	5.818	50	5		JKBAMM
CCCCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101494753	569800142	/nfs/dbraw/zinc/80/01/42/569800142.db2.gz	UBGVDUFPWFDJOC-LJQANCHMSA-N	-1	1	482.587	5.678	50	5		JKBAMM
O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21	ZINC000102753800	569821100	/nfs/dbraw/zinc/82/11/00/569821100.db2.gz	CFQJURVDZRPFOM-YTCPBCGMSA-N	-1	1	488.518	6.183	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1	ZINC000002958517	194180721	/nfs/dbraw/zinc/18/07/21/194180721.db2.gz	BDRWKIOJKJOYEO-MHWRWJLKSA-N	-1	1	481.349	5.144	50	5		JKBAMM
CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-]	ZINC000016729665	520823381	/nfs/dbraw/zinc/82/33/81/520823381.db2.gz	CBHSFIXMRYROLJ-WQRHYEAKSA-N	-1	1	452.517	5.175	50	5		JKBAMM
Cc1ccc(-c2nn3c4ccc([N-]S(=O)(=O)c5ccc(C)cc5)cc4nc3c3ccccc32)cc1	ZINC000006079580	525842556	/nfs/dbraw/zinc/84/25/56/525842556.db2.gz	MVYXQDQNGSQJKJ-UHFFFAOYSA-N	-1	1	478.577	6.120	50	5		JKBAMM
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1	ZINC000016346669	527260191	/nfs/dbraw/zinc/26/01/91/527260191.db2.gz	BFCSQVMVMNEDEY-UHFFFAOYSA-N	-1	1	481.317	5.346	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000016225386	527387665	/nfs/dbraw/zinc/38/76/65/527387665.db2.gz	XXLHAADUZQQPEG-NVNXTCNLSA-N	-1	1	451.323	5.265	50	5		JKBAMM
CCOC(=O)c1c(C)c(C(=O)OC)sc1[N-]C(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl	ZINC000002206069	554092865	/nfs/dbraw/zinc/09/28/65/554092865.db2.gz	AYQCRZAASOQIGN-UHFFFAOYSA-N	-1	1	482.923	5.048	50	5		JKBAMM
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[n-]c(SCc3ccccc3)nc2N1	ZINC000002719546	554304291	/nfs/dbraw/zinc/30/42/91/554304291.db2.gz	CZZHHBSTNGKJOV-HXUWFJFHSA-N	-1	1	492.557	5.166	50	5		JKBAMM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)c1	ZINC000002921415	554410894	/nfs/dbraw/zinc/41/08/94/554410894.db2.gz	PMSVQFOHRJWQFE-UHFFFAOYSA-N	-1	1	465.534	7.176	50	5		JKBAMM
CCC(C)(C)[C@@H]1CCc2oc3ccc([N-]S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3c2C1	ZINC000008974213	554845806	/nfs/dbraw/zinc/84/58/06/554845806.db2.gz	OUFKNHCIQLVDCO-MRXNPFEDSA-N	-1	1	456.564	5.991	50	5		JKBAMM
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(Br)cc(Cc2ccccc2)c1[O-]	ZINC000019912139	555538349	/nfs/dbraw/zinc/53/83/49/555538349.db2.gz	PWQMUPLUTBLSDA-UHFFFAOYSA-N	-1	1	461.699	5.559	50	5		JKBAMM
O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21	ZINC000013777770	555617479	/nfs/dbraw/zinc/61/74/79/555617479.db2.gz	CFQJURVDZRPFOM-SSBOKUKZSA-N	-1	1	488.518	6.183	50	5		JKBAMM
CCOc1cc(-c2nnc([N-]C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)o2)cc(OCC)c1OCC	ZINC000015391381	555902723	/nfs/dbraw/zinc/90/27/23/555902723.db2.gz	YWHRZMAVKBWGNU-UHFFFAOYSA-N	-1	1	498.517	5.308	50	5		JKBAMM
Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1	ZINC000015735893	555982686	/nfs/dbraw/zinc/98/26/86/555982686.db2.gz	NNQZPHGPMGDQRU-UHFFFAOYSA-N	-1	1	480.329	5.263	50	5		JKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100870066	569772953	/nfs/dbraw/zinc/77/29/53/569772953.db2.gz	MXTQONRDLVZQDS-UHFFFAOYSA-N	-1	1	481.512	5.174	50	5		JKBAMM
CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S	ZINC000101494750	569799978	/nfs/dbraw/zinc/79/99/78/569799978.db2.gz	UBGVDUFPWFDJOC-IBGZPJMESA-N	-1	1	482.587	5.678	50	5		JKBAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000016193188	521976266	/nfs/dbraw/zinc/97/62/66/521976266.db2.gz	YCTHOJJUYUFQIG-CHHVJCJISA-N	-1	1	456.423	5.744	50	5		JKBAMM
Cc1cc2nnc(Sc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[N+](=O)[O-])n2c2ccccc12	ZINC000033622496	525688377	/nfs/dbraw/zinc/68/83/77/525688377.db2.gz	FEQAIPWYHDULHW-UHFFFAOYSA-N	-1	1	491.554	5.051	50	5		JKBAMM
O=C(c1ccccc1)c1cccc(-c2nc(-c3cc([N+](=O)[O-])ccc3[O-])[nH]c2-c2ccccc2)c1	ZINC000006446741	554540956	/nfs/dbraw/zinc/54/09/56/554540956.db2.gz	SOAKVRAWTGFOEW-UHFFFAOYSA-N	-1	1	461.477	6.256	50	5		JKBAMM
O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21	ZINC000009185011	554957360	/nfs/dbraw/zinc/95/73/60/554957360.db2.gz	CFQJURVDZRPFOM-MPFGFTFXSA-N	-1	1	488.518	6.183	50	5		JKBAMM
Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000015705122	555952788	/nfs/dbraw/zinc/95/27/88/555952788.db2.gz	USYBJBBCJQNLQQ-UHFFFAOYSA-N	-1	1	480.329	5.263	50	5		JKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100700437	569767036	/nfs/dbraw/zinc/76/70/36/569767036.db2.gz	HVQBMIZMVLLYJW-UHFFFAOYSA-N	-1	1	481.512	5.174	50	5		JKBAMM
CCCCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O	ZINC000245325703	570064479	/nfs/dbraw/zinc/06/44/79/570064479.db2.gz	HOFOZMHLVSZYLA-OFVILXPXSA-N	-1	1	472.586	5.412	50	5		JKBAMM
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)o1	ZINC000001207841	194070716	/nfs/dbraw/zinc/07/07/16/194070716.db2.gz	MVQASWXYUALOGC-UHFFFAOYSA-N	-1	1	455.426	5.929	50	5		JKBAMM
Cc1cc2nc(-c3cc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)ccc3[O-])oc2cc1C	ZINC000001172639	194060979	/nfs/dbraw/zinc/06/09/79/194060979.db2.gz	BPASGYPJZLXWPG-UHFFFAOYSA-N	-1	1	469.453	6.238	50	5		JKBAMM
CCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21	ZINC000004013081	194369590	/nfs/dbraw/zinc/36/95/90/194369590.db2.gz	HHJMRDUAKBZDOL-UHFFFAOYSA-N	-1	1	460.508	5.106	50	5		JKBAMM
CC(C)(C)c1cc(Cl)c([O-])c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1	ZINC000002874721	554397748	/nfs/dbraw/zinc/39/77/48/554397748.db2.gz	AOFPREOKYKCGJF-UHFFFAOYSA-N	-1	1	473.938	5.638	50	5		JKBAMM
CCOC(=O)c1c2cc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc2oc1-c1ccccc1	ZINC000008974196	554845847	/nfs/dbraw/zinc/84/58/47/554845847.db2.gz	AKTRGFBJGVUCFZ-UHFFFAOYSA-N	-1	1	480.498	5.294	50	5		JKBAMM
Cc1cccc2c([O-])c3c(=O)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)cc-3oc12	ZINC000009129151	554926866	/nfs/dbraw/zinc/92/68/66/554926866.db2.gz	KNWBEXOXLTWHAQ-QFIPXVFZSA-N	-1	1	475.497	5.132	50	5		JKBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3oc12	ZINC000009129151	554926868	/nfs/dbraw/zinc/92/68/68/554926868.db2.gz	KNWBEXOXLTWHAQ-QFIPXVFZSA-N	-1	1	475.497	5.132	50	5		JKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1SCc1cc(Cl)cc2c1OCOC2	ZINC000009509787	555298117	/nfs/dbraw/zinc/29/81/17/555298117.db2.gz	JDLIYXTWVZSIRI-UHFFFAOYSA-N	-1	1	492.962	5.208	50	5		JKBAMM
CC(C)(C)OC(=O)N[C@H](C(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1)c1ccccc1	ZINC000013576341	555515259	/nfs/dbraw/zinc/51/52/59/555515259.db2.gz	VIAFATOHAUTXDX-QFIPXVFZSA-N	-1	1	495.915	5.477	50	5		JKBAMM
CC(C)(C)OC(=O)N[C@H](C(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O)c1ccccc1	ZINC000013576341	555515260	/nfs/dbraw/zinc/51/52/60/555515260.db2.gz	VIAFATOHAUTXDX-QFIPXVFZSA-N	-1	1	495.915	5.477	50	5		JKBAMM
O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1	ZINC000013937380	555649651	/nfs/dbraw/zinc/64/96/51/555649651.db2.gz	BABVNMZOOWVLHU-UHFFFAOYSA-N	-1	1	497.385	5.511	50	5		JKBAMM
CC(=O)Nc1ccc(NC(=O)c2ccccc2[N-]c2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000012379668	555967923	/nfs/dbraw/zinc/96/79/23/555967923.db2.gz	HPXACSNXPRTVND-UHFFFAOYSA-N	-1	1	485.456	5.611	50	5		JKBAMM
O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cc(Cl)cc(Cc2ccccc2)c1[O-]	ZINC000025560914	556221437	/nfs/dbraw/zinc/22/14/37/556221437.db2.gz	CVVSHVKCIQGPFZ-UHFFFAOYSA-N	-1	1	461.699	5.559	50	5		JKBAMM
CCOC(=O)N1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1	ZINC000017297199	556252530	/nfs/dbraw/zinc/25/25/30/556252530.db2.gz	FUNKZYBXXNTNGK-UHFFFAOYSA-N	-1	1	498.542	5.293	50	5		JKBAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)cc1	ZINC000013063427	556260128	/nfs/dbraw/zinc/26/01/28/556260128.db2.gz	JEWAPTUTXRVBFE-UHFFFAOYSA-N	-1	1	473.557	5.165	50	5		JKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc3ccc4cccc5ccc2c3c45)ccc1Nc1ccccc1	ZINC000096562092	569741106	/nfs/dbraw/zinc/74/11/06/569741106.db2.gz	UJRBXFHWAQKTPR-UHFFFAOYSA-N	-1	1	493.544	7.037	50	5		JKBAMM
O=C(Nc1cccc2ccccc21)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100371931	569758352	/nfs/dbraw/zinc/75/83/52/569758352.db2.gz	RRACZJGTAGNTOO-UHFFFAOYSA-N	-1	1	473.401	5.560	50	5		JKBAMM
CCCCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S	ZINC000101494837	569800178	/nfs/dbraw/zinc/80/01/78/569800178.db2.gz	YRUIFRMXPDSEBY-IBGZPJMESA-N	-1	1	482.587	5.678	50	5		JKBAMM
CCCCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@H]2CCC)C1=O	ZINC000245325706	570064540	/nfs/dbraw/zinc/06/45/40/570064540.db2.gz	HOFOZMHLVSZYLA-SQJMNOBHSA-N	-1	1	472.586	5.412	50	5		JKBAMM
CCCn1c2ccc([N+](=O)[O-])cc2nc1-c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000252484951	570081714	/nfs/dbraw/zinc/08/17/14/570081714.db2.gz	GKXRLKDQGATWJS-UHFFFAOYSA-N	-1	1	450.520	5.131	50	5		JKBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000001146544	194048041	/nfs/dbraw/zinc/04/80/41/194048041.db2.gz	UMUJEUJCGJDKBT-UHFFFAOYSA-N	-1	1	499.854	5.320	50	5		JKBAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccc1[N+](=O)[O-]	ZINC000016192817	521977311	/nfs/dbraw/zinc/97/73/11/521977311.db2.gz	WFRCIWCYIVLVLS-NVNXTCNLSA-N	-1	1	481.349	5.274	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000002510367	527324513	/nfs/dbraw/zinc/32/45/13/527324513.db2.gz	NXVWMRWFCYOOSH-RIYZIHGNSA-N	-1	1	453.364	5.838	50	5		JKBAMM
O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)[N-]c3ccc(Cc4ccncc4)cc3)cc12	ZINC000012374478	527380234	/nfs/dbraw/zinc/38/02/34/527380234.db2.gz	PNCGEVXCAZZIJL-UHFFFAOYSA-N	-1	1	459.483	5.281	50	5		JKBAMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000003183207	554428890	/nfs/dbraw/zinc/42/88/90/554428890.db2.gz	ZZYTVIRMHIVAQV-UHFFFAOYSA-N	-1	1	499.854	5.320	50	5		JKBAMM
O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1Cl	ZINC000009518519	555313615	/nfs/dbraw/zinc/31/36/15/555313615.db2.gz	XSQWWTAKIIBEKJ-UHFFFAOYSA-N	-1	1	493.859	5.270	50	5		JKBAMM
Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1nnc(SCc2cccc([N+](=O)[O-])c2)s1	ZINC000009600071	555421671	/nfs/dbraw/zinc/42/16/71/555421671.db2.gz	PBCWZBQRTQYTRQ-UHFFFAOYSA-N	-1	1	487.950	5.608	50	5		JKBAMM
CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1	ZINC000013576363	555515271	/nfs/dbraw/zinc/51/52/71/555515271.db2.gz	VHCGCBUJDRLUNN-UHFFFAOYSA-N	-1	1	475.925	5.296	50	5		JKBAMM
CC(C)(C)OC(=O)NCCCCCC(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O	ZINC000013576363	555515272	/nfs/dbraw/zinc/51/52/72/555515272.db2.gz	VHCGCBUJDRLUNN-UHFFFAOYSA-N	-1	1	475.925	5.296	50	5		JKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Sc1ccc2ccccc2n1	ZINC000012542745	556018374	/nfs/dbraw/zinc/01/83/74/556018374.db2.gz	YXMVBWBZJXXPKE-UHFFFAOYSA-N	-1	1	471.947	5.748	50	5		JKBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)[C@H]1CCC	ZINC000016995289	556198998	/nfs/dbraw/zinc/19/89/98/556198998.db2.gz	DKWKOZZKOLAJTN-KCWPFWIISA-N	-1	1	492.576	5.074	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1	ZINC000027499790	556281060	/nfs/dbraw/zinc/28/10/60/556281060.db2.gz	FJWZZJIYSGOXKN-WZUFQYTHSA-N	-1	1	490.154	5.709	50	5		JKBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-c2csc(-c3ccccc3)n2)c1	ZINC000027528370	556290351	/nfs/dbraw/zinc/29/03/51/556290351.db2.gz	ABTFLPFBIXOOLQ-UHFFFAOYSA-N	-1	1	451.529	5.495	50	5		JKBAMM
O=C(Nc1ccc2ccccc2c1)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100314816	569757311	/nfs/dbraw/zinc/75/73/11/569757311.db2.gz	DXLHCAMBDPUYIG-UHFFFAOYSA-N	-1	1	473.401	5.560	50	5		JKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100863736	569772819	/nfs/dbraw/zinc/77/28/19/569772819.db2.gz	NWEOYUOCHHBMJF-UHFFFAOYSA-N	-1	1	481.512	5.174	50	5		JKBAMM
O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21	ZINC000230023373	570043588	/nfs/dbraw/zinc/04/35/88/570043588.db2.gz	CFQJURVDZRPFOM-ZGIBFIJWSA-N	-1	1	488.518	6.183	50	5		JKBAMM
CCCCn1c2ccc([N+](=O)[O-])cc2nc1-c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000252494076	570081963	/nfs/dbraw/zinc/08/19/63/570081963.db2.gz	NKKFHDPAKLMNFD-UHFFFAOYSA-N	-1	1	464.547	5.521	50	5		JKBAMM
O=C(Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000001208364	194070746	/nfs/dbraw/zinc/07/07/46/194070746.db2.gz	KXNGMBZHQQQZKL-UHFFFAOYSA-N	-1	1	457.467	6.089	50	5		JKBAMM
CC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000002961897	194182013	/nfs/dbraw/zinc/18/20/13/194182013.db2.gz	FDHVOUJGKDQMTK-CPNJWEJPSA-N	-1	1	458.561	5.679	50	5		JKBAMM
CCc1ccc2oc(-c3cc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)ccc3[O-])nc2c1	ZINC000012651628	195076137	/nfs/dbraw/zinc/07/61/37/195076137.db2.gz	PAQNEQBSBNJLAD-UHFFFAOYSA-N	-1	1	472.501	5.524	50	5		JKBAMM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3cccc(Sc4ccccc4)c3)c(-c3ccccc3)[nH]2)c1	ZINC000006446742	554540965	/nfs/dbraw/zinc/54/09/65/554540965.db2.gz	HQMCDKZUYNXSCK-UHFFFAOYSA-N	-1	1	465.534	7.176	50	5		JKBAMM
COc1ccccc1[N-]c1c(C(=O)Nc2ccc(C)c(Cl)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000008809816	554688988	/nfs/dbraw/zinc/68/89/88/554688988.db2.gz	IRBSPYRTTMMTRK-UHFFFAOYSA-N	-1	1	456.842	5.469	50	5		JKBAMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3csc(-c4ccccc4)n3)c2)cc1[N+](=O)[O-]	ZINC000008833862	554731419	/nfs/dbraw/zinc/73/14/19/554731419.db2.gz	FHQXZEPWEMBEJC-UHFFFAOYSA-N	-1	1	451.529	5.495	50	5		JKBAMM
O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1	ZINC000009414290	555181479	/nfs/dbraw/zinc/18/14/79/555181479.db2.gz	JLSMFKJXGDUOIR-UHFFFAOYSA-N	-1	1	470.235	5.201	50	5		JKBAMM
O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1[N+](=O)[O-]	ZINC000009518377	555313116	/nfs/dbraw/zinc/31/31/16/555313116.db2.gz	ZLCZBOFEMAXKGL-UHFFFAOYSA-N	-1	1	453.813	5.638	50	5		JKBAMM
O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1Cl	ZINC000009518477	555313623	/nfs/dbraw/zinc/31/36/23/555313623.db2.gz	KLYNXISBAQJTQA-UHFFFAOYSA-N	-1	1	479.832	5.228	50	5		JKBAMM
O=C1[N-]C(=S)SC1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1	ZINC000015684543	555952188	/nfs/dbraw/zinc/95/21/88/555952188.db2.gz	KPORWIRZYBVJQB-KQWNVCNZSA-N	-1	1	483.574	7.049	50	5		JKBAMM
COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cc(=O)oc2cc([O-])ccc12	ZINC000012540966	556014815	/nfs/dbraw/zinc/01/48/15/556014815.db2.gz	DEVLQOOENHICAO-UHFFFAOYSA-N	-1	1	475.482	5.047	50	5		JKBAMM
CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@H]1CCC	ZINC000016994565	556198926	/nfs/dbraw/zinc/19/89/26/556198926.db2.gz	FXMQFUVZDQRIIR-GJZUVCINSA-N	-1	1	478.549	5.031	50	5		JKBAMM
CCc1cc2c(COC(=O)c3ccc(Sc4nc(C)cs4)c([N+](=O)[O-])c3)cc(=O)oc2cc1[O-]	ZINC000013102672	556303991	/nfs/dbraw/zinc/30/39/91/556303991.db2.gz	KAQWZPACTXNDNY-UHFFFAOYSA-N	-1	1	498.538	5.242	50	5		JKBAMM
O=C(Nc1ccccc1Cl)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000100369447	569758229	/nfs/dbraw/zinc/75/82/29/569758229.db2.gz	JHFMPAVJZKPHCI-UHFFFAOYSA-N	-1	1	457.786	5.061	50	5		JKBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)cc3oc12	ZINC000245325188	570064081	/nfs/dbraw/zinc/06/40/81/570064081.db2.gz	CWTXTJDQLLCPHB-QAQDUYKDSA-N	-1	1	481.545	5.197	50	5		JKBAMM