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(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1Cl	ZINC000001196710	1072889404	/nfs/dbraw/zinc/88/94/04/1072889404.db2.gz	GJWYYPCSHQHJQS-UHFFFAOYSA-N	-1	0	510.753	5.064	50	5		KKBARM
O=C([O-])c1cc(Br)ccc1NC(=O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1	ZINC000000857579	551550754	/nfs/dbraw/zinc/55/07/54/551550754.db2.gz	LEALQPKWODJFOC-UHFFFAOYSA-N	-1	0	560.316	5.262	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(Cl)cc1Cl	ZINC000001162397	551619937	/nfs/dbraw/zinc/61/99/37/551619937.db2.gz	NRIPQVMYIVJYLN-UHFFFAOYSA-N	-1	0	510.355	5.272	50	5		KKBARM
Cc1ccc([C@H]2C3C(=O)C[C@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001310604	551639523	/nfs/dbraw/zinc/63/95/23/551639523.db2.gz	CZXAPBBBPMLVRH-DFXYEROKSA-N	-1	0	525.561	6.318	50	5		KKBARM
O=C([O-])c1cc(Cl)ccc1NC(=O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1	ZINC000001422251	551668594	/nfs/dbraw/zinc/66/85/94/551668594.db2.gz	ZLJKCQOPBCADFZ-UHFFFAOYSA-N	-1	0	515.865	5.153	50	5		KKBARM
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1	ZINC000001505397	551683223	/nfs/dbraw/zinc/68/32/23/551683223.db2.gz	QIFJXZRGIZRZQX-UHFFFAOYSA-N	-1	0	555.204	5.173	50	5		KKBARM
O=C(NC(=S)Nc1cc(Br)c([O-])c(Br)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000001877116	551723240	/nfs/dbraw/zinc/72/32/40/551723240.db2.gz	DQHCMAFVXDDPHW-UHFFFAOYSA-N	-1	0	541.177	5.212	50	5		KKBARM
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c(Oc3ccc([N+](=O)[O-])cc3)coc-2c1	ZINC000002272772	551805343	/nfs/dbraw/zinc/80/53/43/551805343.db2.gz	SMTKGUBHBPDLJT-PEBXRYMYSA-N	-1	0	528.514	5.044	50	5		KKBARM
O=[N+]([O-])c1ccc(-c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1	ZINC000002266298	552085359	/nfs/dbraw/zinc/08/53/59/552085359.db2.gz	WNJNGTUJKVHXBG-UHFFFAOYSA-N	-1	0	531.981	6.403	50	5		KKBARM
CC(C)(C)[C@@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc34)c2C1	ZINC000006142496	552543943	/nfs/dbraw/zinc/54/39/43/552543943.db2.gz	LUFLXRSCTRUMDK-OAHLLOKOSA-N	-1	0	513.015	7.099	50	5		KKBARM
Cc1oc2c(cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OCc1ccccc1	ZINC000008871962	553171883	/nfs/dbraw/zinc/17/18/83/553171883.db2.gz	BURPTRQKQYLEFS-UHFFFAOYSA-N	-1	0	516.531	5.960	50	5		KKBARM
COCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc21	ZINC000015767616	553536055	/nfs/dbraw/zinc/53/60/55/553536055.db2.gz	AFCDGOXNJKPCKC-UHFFFAOYSA-N	-1	0	518.931	5.060	50	5		KKBARM
COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCCC2	ZINC000096022153	553719937	/nfs/dbraw/zinc/71/99/37/553719937.db2.gz	XTQULGORYMZMSI-UHFFFAOYSA-N	-1	0	574.040	5.463	50	5		KKBARM
O=C([O-])c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1	ZINC000097952130	553813283	/nfs/dbraw/zinc/81/32/83/553813283.db2.gz	ZPYUWLTTYHWHBP-DSNGMDLFSA-N	-1	0	541.541	5.073	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)sc2c1	ZINC000029747551	553848212	/nfs/dbraw/zinc/84/82/12/553848212.db2.gz	DNWVUOBSJGOHTB-UHFFFAOYSA-N	-1	0	526.527	5.025	50	5		KKBARM
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000097984697	554017890	/nfs/dbraw/zinc/01/78/90/554017890.db2.gz	MVACBLJAGZFVNS-YDHSSHFGSA-N	-1	0	571.480	5.274	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000100078482	554205491	/nfs/dbraw/zinc/20/54/91/554205491.db2.gz	IEGUQQKIFBYXLG-UWJYYQICSA-N	-1	0	534.660	7.214	50	5	endogenous,in-man	KKBARM
Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12	ZINC000101095159	554584216	/nfs/dbraw/zinc/58/42/16/554584216.db2.gz	WMZUMKLGYFTYLW-JVPIYLDOSA-N	-1	0	535.600	5.492	50	5		KKBARM
O=c1/c(=C\c2cc(Cl)c([O-])c(Cl)c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000102660289	555000234	/nfs/dbraw/zinc/00/02/34/555000234.db2.gz	YSFQQUPQDIDKDB-XOBACGFXSA-N	-1	0	550.423	5.239	50	5		KKBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(OCc3ccccc3)cc2)c1	ZINC000102936368	555164206	/nfs/dbraw/zinc/16/42/06/555164206.db2.gz	LUCNRKXRWCDJIT-UHFFFAOYSA-N	-1	0	527.562	5.661	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1	ZINC000102955516	555173670	/nfs/dbraw/zinc/17/36/70/555173670.db2.gz	GARCDSZCIFCRHE-UHFFFAOYSA-N	-1	0	579.679	5.247	50	5		KKBARM
CCC[N@H+](CCc1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1)[C@H]1CCc2c(O)cccc2C1	ZINC000150344259	571459295	/nfs/dbraw/zinc/45/92/95/571459295.db2.gz	RRCHFOJPFSQICN-LJAQVGFWSA-N	-1	0	713.856	8.295	50	5		KKBARM
O=c1/c(=C\c2cc(Br)cc(Br)c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150406596	571479834	/nfs/dbraw/zinc/47/98/34/571479834.db2.gz	FVOIVUSQAHKSCE-XOBACGFXSA-N	-1	0	639.325	5.458	50	5		KKBARM
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C([O-])=CC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000198725790	571568899	/nfs/dbraw/zinc/56/88/99/571568899.db2.gz	WYFNDBKNHJVVES-UHFFFAOYSA-N	-1	0	565.611	5.968	50	5		KKBARM
O=C([O-])c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1	ZINC000229988146	572177231	/nfs/dbraw/zinc/17/72/31/572177231.db2.gz	ZPYUWLTTYHWHBP-ISJGIBHGSA-N	-1	0	541.541	5.073	50	5		KKBARM
C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)C1	ZINC000015978896	1071084982	/nfs/dbraw/zinc/08/49/82/1071084982.db2.gz	PELPHZATCZHCCB-MXTRNAPSSA-N	-1	0	522.601	8.054	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000105611079	1071339250	/nfs/dbraw/zinc/33/92/50/1071339250.db2.gz	VTJTUNJMDOZWKD-REXPWPKZSA-N	-1	0	526.505	5.638	50	5		KKBARM
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Br)cc2)nc1[N-]c1ccc(Br)cc1	ZINC000016667085	1072897400	/nfs/dbraw/zinc/89/74/00/1072897400.db2.gz	KEUVQLQFGYIRNK-UHFFFAOYSA-N	-1	0	509.114	5.910	50	5		KKBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCC(C)C)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001842657	551714174	/nfs/dbraw/zinc/71/41/74/551714174.db2.gz	UIGWBVXKNWJUIZ-UHFFFAOYSA-N	-1	0	593.687	5.481	50	5		KKBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(-c3ccccc3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001874001	551720695	/nfs/dbraw/zinc/72/06/95/551720695.db2.gz	KOCCDDFSCOZPSL-UHFFFAOYSA-N	-1	0	599.650	5.424	50	5		KKBARM
Cc1ccc(-c2csc(NC(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C(=O)[O-])n2)cc1	ZINC000002079627	551751022	/nfs/dbraw/zinc/75/10/22/551751022.db2.gz	RZBBCGAKIKBEND-UHFFFAOYSA-N	-1	0	520.566	7.839	50	5		KKBARM
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c(Oc3ccc([N+](=O)[O-])cc3)coc-2c1	ZINC000002272774	551805326	/nfs/dbraw/zinc/80/53/26/551805326.db2.gz	SMTKGUBHBPDLJT-JLCFBVMHSA-N	-1	0	528.514	5.044	50	5		KKBARM
C[C@@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)c(Cl)cc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000003340934	552362940	/nfs/dbraw/zinc/36/29/40/552362940.db2.gz	RAGUHFJLSRBBFO-LLVKDONJSA-N	-1	0	590.800	5.679	50	5		KKBARM
O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000003989476	552424840	/nfs/dbraw/zinc/42/48/40/552424840.db2.gz	BFXLAXBXCXOWNH-UHFFFAOYSA-N	-1	0	500.747	5.608	50	5		KKBARM
Cc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@H]3c2ccc(C)cc2)cc1	ZINC000008455513	553072828	/nfs/dbraw/zinc/07/28/28/553072828.db2.gz	MAJCDONOJJQSSW-PTNXZEDBSA-N	-1	0	617.666	5.328	50	5		KKBARM
O=P1([O-])Oc2c3c(ccc4ccccc43)cc(-c3ccccc3)c2-c2c(-c3ccccc3)cc3ccc4ccccc4c3c2O1	ZINC000008682257	553112527	/nfs/dbraw/zinc/11/25/27/553112527.db2.gz	YKIJNEDTUDPMNC-UHFFFAOYSA-N	-1	0	600.610	11.172	50	5	aggregator	KKBARM
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000012564959	553396409	/nfs/dbraw/zinc/39/64/09/553396409.db2.gz	HBWHGPTVROTDKK-UHFFFAOYSA-N	-1	0	500.747	5.608	50	5		KKBARM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCc4ccccc4[C@@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000014944672	553521875	/nfs/dbraw/zinc/52/18/75/553521875.db2.gz	OCTWHJYZKKWRBY-ATIYNZHBSA-N	-1	0	502.914	5.018	50	5		KKBARM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCc4ccccc4[C@@H]32)C(=O)N1c1ccc(Cl)cc1	ZINC000014944670	553521936	/nfs/dbraw/zinc/52/19/36/553521936.db2.gz	OCTWHJYZKKWRBY-GJZUVCINSA-N	-1	0	502.914	5.018	50	5		KKBARM
O=C([O-])CCCC(=O)N1N=C(c2c(=O)[nH]c3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000097977214	553974841	/nfs/dbraw/zinc/97/48/41/553974841.db2.gz	HXGPUQIRNBRBHR-DEOSSOPVSA-N	-1	0	558.978	5.689	50	5		KKBARM
CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)CCCC2	ZINC000097982524	554003142	/nfs/dbraw/zinc/00/31/42/554003142.db2.gz	NXFUMPUWQYATNX-UHFFFAOYSA-N	-1	0	553.622	5.199	50	5		KKBARM
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000097984696	554017904	/nfs/dbraw/zinc/01/79/04/554017904.db2.gz	MVACBLJAGZFVNS-YYDVJCTNSA-N	-1	0	571.480	5.274	50	5		KKBARM
O=[N+]([O-])c1ccc(-c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1	ZINC000100698864	554451356	/nfs/dbraw/zinc/45/13/56/554451356.db2.gz	QSTCOELRWPHPEF-UHFFFAOYSA-N	-1	0	542.533	5.658	50	5		KKBARM
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)ccc1Cl	ZINC000150459755	571505875	/nfs/dbraw/zinc/50/58/75/571505875.db2.gz	HQROIZNZRQTAJB-KRWDZBQOSA-N	-1	0	688.136	6.147	50	5		KKBARM
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000150597666	571522369	/nfs/dbraw/zinc/52/23/69/571522369.db2.gz	WBLCZGDRXXAATI-UHFFFAOYSA-N	-1	0	636.272	6.249	50	5		KKBARM
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cc3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1	ZINC000150629351	571523874	/nfs/dbraw/zinc/52/38/74/571523874.db2.gz	JDIQRIOAFSAFLQ-UHFFFAOYSA-N	-1	0	620.447	6.214	50	5		KKBARM
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000198753965	571569047	/nfs/dbraw/zinc/56/90/47/571569047.db2.gz	OOLJBANXVLLKHR-UHFFFAOYSA-N	-1	0	636.272	6.249	50	5		KKBARM
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1	ZINC000229887059	572165037	/nfs/dbraw/zinc/16/50/37/572165037.db2.gz	FVWZUVLOVQAJFF-RBZQAINGSA-N	-1	0	507.930	5.088	50	5		KKBARM
O=C([O-])c1cc(Cl)ccc1NC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1	ZINC000001063463	551601485	/nfs/dbraw/zinc/60/14/85/551601485.db2.gz	PIKJMEIBSSUAOF-UHFFFAOYSA-N	-1	0	515.865	5.153	50	5		KKBARM
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(OC(=S)[N-]c2ccc(I)cc2)cc1	ZINC000001434824	551671239	/nfs/dbraw/zinc/67/12/39/551671239.db2.gz	GWONOOSUTGJROQ-UHFFFAOYSA-N	-1	0	519.320	5.228	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000004208840	552448934	/nfs/dbraw/zinc/44/89/34/552448934.db2.gz	JUDGRMABQJKRPW-LAUBAEHRSA-N	-1	0	534.660	7.214	50	5		KKBARM
CCc1ccc(NC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000004647383	552470807	/nfs/dbraw/zinc/47/08/07/552470807.db2.gz	XXQYKDPKUZAXCC-WOJBJXKFSA-N	-1	0	536.654	5.693	50	5		KKBARM
CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1	ZINC000008383895	552988001	/nfs/dbraw/zinc/98/80/01/552988001.db2.gz	KYOYPRKEHVALPF-YDZHTSKRSA-N	-1	0	660.442	6.112	50	5		KKBARM
O=C1S/C(=C/c2cc(Br)cc(Br)c2[O-])C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000008383982	552988337	/nfs/dbraw/zinc/98/83/37/552988337.db2.gz	UGTWBLGDJFHYRX-MKMNVTDBSA-N	-1	0	514.151	5.062	50	5		KKBARM
CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)[C@@H]1c1ccccc1	ZINC000008680026	553112055	/nfs/dbraw/zinc/11/20/55/553112055.db2.gz	OWZAHLFMWUAULW-OFVILXPXSA-N	-1	0	535.354	5.201	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]	ZINC000008686878	553116044	/nfs/dbraw/zinc/11/60/44/553116044.db2.gz	JPTIVFVHGKPGPT-SFHVURJKSA-N	-1	0	533.562	5.041	50	5		KKBARM
CCCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1ccccc21	ZINC000008974204	553195754	/nfs/dbraw/zinc/19/57/54/553195754.db2.gz	KNRCFIBPOKNYFQ-UHFFFAOYSA-N	-1	0	510.568	6.259	50	5		KKBARM
O=C([O-])CCCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000011852465	553344980	/nfs/dbraw/zinc/34/49/80/553344980.db2.gz	IIROHKZBIYKAQN-XMMPIXPASA-N	-1	0	558.978	5.689	50	5		KKBARM
CCOC(=O)c1c2c(sc1Nc1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)CCCC2	ZINC000012311343	553357216	/nfs/dbraw/zinc/35/72/16/553357216.db2.gz	RNCXNVVEBUTSOG-UHFFFAOYSA-N	-1	0	501.586	5.256	50	5		KKBARM
CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1	ZINC000012369540	553360102	/nfs/dbraw/zinc/36/01/02/553360102.db2.gz	WBNSNSPHHGCQDF-UHFFFAOYSA-N	-1	0	505.552	5.338	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Cl)c(Cl)c2)ccc1Cl	ZINC000096022050	553719108	/nfs/dbraw/zinc/71/91/08/553719108.db2.gz	FXRJNJGPIUNWMU-UHFFFAOYSA-N	-1	0	524.773	6.043	50	5		KKBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc3n2CCc2ccccc2)cc1	ZINC000096022788	553722592	/nfs/dbraw/zinc/72/25/92/553722592.db2.gz	TXUNFWSBKCTYOP-UHFFFAOYSA-N	-1	0	613.677	5.369	50	5		KKBARM
O=C1S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000100236319	554258374	/nfs/dbraw/zinc/25/83/74/554258374.db2.gz	UGTWBLGDJFHYRX-NSIKDUERSA-N	-1	0	514.151	5.062	50	5		KKBARM
O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000100919075	554520811	/nfs/dbraw/zinc/52/08/11/554520811.db2.gz	SAYBLJUEXNGMPU-UHFFFAOYSA-N	-1	0	519.819	6.398	50	5		KKBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc(C(=O)Nc2nc3c(cc(C)cc3C)s2)ccc1Cl	ZINC000102230886	554900022	/nfs/dbraw/zinc/90/00/22/554900022.db2.gz	GCTXUIZLMQJNRA-UHFFFAOYSA-N	-1	0	547.014	5.536	50	5		KKBARM
O=C(c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)N(Cc1ccccc1)Cc1ccccc1	ZINC000102938062	555166192	/nfs/dbraw/zinc/16/61/92/555166192.db2.gz	XPUACELOVOGMOC-UHFFFAOYSA-N	-1	0	536.009	5.892	50	5		KKBARM
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000150541948	571520580	/nfs/dbraw/zinc/52/05/80/571520580.db2.gz	IUDUMIAMGICEHX-UHFFFAOYSA-N	-1	0	636.272	6.249	50	5		KKBARM
O=c1/c(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000150634724	571524322	/nfs/dbraw/zinc/52/43/22/571524322.db2.gz	FJAOQJFKTPFRKC-LYRGBEMXSA-N	-1	0	641.874	5.191	50	5		KKBARM
Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	ZINC000248263261	572257500	/nfs/dbraw/zinc/25/75/00/572257500.db2.gz	NFHSKALYPBNTGN-YENKVUBUSA-N	-1	0	549.627	5.882	50	5		KKBARM
C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)C1	ZINC000015978893	1071084045	/nfs/dbraw/zinc/08/40/45/1071084045.db2.gz	PELPHZATCZHCCB-OXMAITBSSA-N	-1	0	522.601	8.054	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(-c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000002260754	552084151	/nfs/dbraw/zinc/08/41/51/552084151.db2.gz	ZUGZDPNCDSQZBI-UHFFFAOYSA-N	-1	0	511.563	6.058	50	5		KKBARM
O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)s2)ccc1Cl	ZINC000003328321	552357865	/nfs/dbraw/zinc/35/78/65/552357865.db2.gz	FHUXLNMAIXPPGU-UHFFFAOYSA-N	-1	0	540.808	5.560	50	5		KKBARM
O=c1/c(=C/c2cc(Cl)c([O-])c(Cl)c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000003770318	552415812	/nfs/dbraw/zinc/41/58/12/552415812.db2.gz	YSFQQUPQDIDKDB-DKOMQPSQSA-N	-1	0	550.423	5.239	50	5		KKBARM
CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)CCC2	ZINC000006142691	552543948	/nfs/dbraw/zinc/54/39/48/552543948.db2.gz	NNLDIYUYZYYOEW-UHFFFAOYSA-N	-1	0	550.014	5.028	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@H]3c2ccc(C)cc2)cc1	ZINC000008455512	553072811	/nfs/dbraw/zinc/07/28/11/553072811.db2.gz	MAJCDONOJJQSSW-ZBRVDDERSA-N	-1	0	617.666	5.328	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc3ccccc32)ccc1Cl	ZINC000012659877	553411462	/nfs/dbraw/zinc/41/14/62/553411462.db2.gz	BZHMCHIWUVTXIG-UHFFFAOYSA-N	-1	0	505.943	5.889	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000017466155	553596574	/nfs/dbraw/zinc/59/65/74/553596574.db2.gz	VTJTUNJMDOZWKD-YSOPSJPGSA-N	-1	0	526.505	5.638	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000017466162	553596753	/nfs/dbraw/zinc/59/67/53/553596753.db2.gz	VTJTUNJMDOZWKD-YDCZLDCASA-N	-1	0	526.505	5.638	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000030724344	553855731	/nfs/dbraw/zinc/85/57/31/553855731.db2.gz	OXZGBKMYWHOOCY-LDCXZXNSSA-N	-1	0	592.696	6.928	50	5		KKBARM
CCC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1	ZINC000097981449	553994087	/nfs/dbraw/zinc/99/40/87/553994087.db2.gz	NGFKLAKZYLNZKA-XLXASQRYSA-N	-1	0	543.649	6.660	50	5		KKBARM
CCC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1	ZINC000097981447	553994135	/nfs/dbraw/zinc/99/41/35/553994135.db2.gz	AWGJZXOMBMPILK-HGLWPWQMSA-N	-1	0	531.008	8.294	50	5		KKBARM
O=[N+]([O-])c1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3cccc(Cl)c3)CC2)cc1	ZINC000038140277	554262936	/nfs/dbraw/zinc/26/29/36/554262936.db2.gz	HMEKHCWEIFQPHK-OAQYLSRUSA-N	-1	0	537.001	5.230	50	5	aggregator	KKBARM
O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])N2CCN(c3cccc(Cl)c3)CC2)cc1	ZINC000038140276	554262931	/nfs/dbraw/zinc/26/29/31/554262931.db2.gz	HMEKHCWEIFQPHK-NRFANRHFSA-N	-1	0	537.001	5.230	50	5	aggregator	KKBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(C3c4ccccc4Oc4ccccc43)cc2)c1	ZINC000102413323	554924071	/nfs/dbraw/zinc/92/40/71/554924071.db2.gz	WIWCAZWNXYJLBI-UHFFFAOYSA-N	-1	0	601.644	7.368	50	5		KKBARM
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)c1	ZINC000102937678	555165756	/nfs/dbraw/zinc/16/57/56/555165756.db2.gz	UNRGVIPQZCPUPO-UHFFFAOYSA-N	-1	0	616.073	6.215	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1N1CCCCC1	ZINC000103012096	555207047	/nfs/dbraw/zinc/20/70/47/555207047.db2.gz	RXWHESTZLAHQFE-UHFFFAOYSA-N	-1	0	545.017	5.300	50	5		KKBARM
COc1cc([N+](=O)[O-])ccc1NC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-]	ZINC000150385973	571469219	/nfs/dbraw/zinc/46/92/19/571469219.db2.gz	VEYCSPWRHWNFHU-UHFFFAOYSA-N	-1	0	631.853	5.604	50	5		KKBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(-c3ccc(C)c(C)c3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000150419621	571487135	/nfs/dbraw/zinc/48/71/35/571487135.db2.gz	SABDMRJBTQVHKP-UHFFFAOYSA-N	-1	0	627.704	6.041	50	5		KKBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(-c3cc(C)cc(C)c3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000150419612	571487194	/nfs/dbraw/zinc/48/71/94/571487194.db2.gz	AFHACCDJNHKQPI-UHFFFAOYSA-N	-1	0	627.704	6.041	50	5		KKBARM
CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1	ZINC000150581758	571521846	/nfs/dbraw/zinc/52/18/46/571521846.db2.gz	KYOYPRKEHVALPF-QRVIBDJDSA-N	-1	0	660.442	6.112	50	5		KKBARM
CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)NCC[NH3+])c5nc(cc1[nH]2)c(C)c5C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC	ZINC000299803909	572137937	/nfs/dbraw/zinc/13/79/37/572137937.db2.gz	KJNILPYZXXMTDF-CVDCTZTESA-N	-1	0	640.785	5.710	50	5		KKBARM
O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1I	ZINC000229886743	572165294	/nfs/dbraw/zinc/16/52/94/572165294.db2.gz	WCMTWYVEPIEPRK-ISJGIBHGSA-N	-1	0	623.428	5.979	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@H]3c2ccc(C)cc2)cc1	ZINC000245253739	572221547	/nfs/dbraw/zinc/22/15/47/572221547.db2.gz	MAJCDONOJJQSSW-SGDCHCHQSA-N	-1	0	617.666	5.328	50	5		KKBARM
O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	ZINC000002143927	551775566	/nfs/dbraw/zinc/77/55/66/551775566.db2.gz	XNSWSCAGQZQTPE-UHFFFAOYSA-N	-1	0	524.234	7.160	50	5		KKBARM
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c(Oc3ccc([N+](=O)[O-])cc3)coc-2c1	ZINC000002272773	551805336	/nfs/dbraw/zinc/80/53/36/551805336.db2.gz	SMTKGUBHBPDLJT-FPTDNZKUSA-N	-1	0	528.514	5.044	50	5		KKBARM
O=C([O-])[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002386123	552108391	/nfs/dbraw/zinc/10/83/91/552108391.db2.gz	LXZMJSJQWMANBG-PMERELPUSA-N	-1	0	511.577	7.118	50	5		KKBARM
COc1cc(OC)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2)cc1Cl	ZINC000003305744	552349044	/nfs/dbraw/zinc/34/90/44/552349044.db2.gz	SFOPENNXGWLDRK-UHFFFAOYSA-N	-1	0	583.431	5.582	50	5		KKBARM
CCc1ccc(NC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000004647381	552470832	/nfs/dbraw/zinc/47/08/32/552470832.db2.gz	XXQYKDPKUZAXCC-PMACEKPBSA-N	-1	0	536.654	5.693	50	5		KKBARM
O=c1oc2c3ccccc3n(Cc3ccccc3)c(=O)c2c([O-])c1S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	ZINC000008384826	552990125	/nfs/dbraw/zinc/99/01/25/552990125.db2.gz	KOIIBBRJYXVUMC-UHFFFAOYSA-N	-1	0	562.814	5.655	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000008432400	553026083	/nfs/dbraw/zinc/02/60/83/553026083.db2.gz	XCZSPVCHMPKNSY-QHCPKHFHSA-N	-1	0	544.951	5.299	50	5	biogenic,in-vitro	KKBARM
Cc1ccc(C=C2CCC[C@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1	ZINC000008455511	553072844	/nfs/dbraw/zinc/07/28/44/553072844.db2.gz	MAJCDONOJJQSSW-HKDRGWIYSA-N	-1	0	617.666	5.328	50	5		KKBARM
O=C([O-])c1cc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000033358240	553953902	/nfs/dbraw/zinc/95/39/02/553953902.db2.gz	UZKSHORSHURIFH-UHFFFAOYSA-N	-1	0	634.557	7.290	50	5		KKBARM
CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1	ZINC000097981446	553994130	/nfs/dbraw/zinc/99/41/30/553994130.db2.gz	AWGJZXOMBMPILK-DNKLCNGGSA-N	-1	0	531.008	8.294	50	5		KKBARM
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000053682947	554348713	/nfs/dbraw/zinc/34/87/13/554348713.db2.gz	ZCQHFRFEJXRZDF-ZSFNYQMMSA-N	-1	0	718.807	6.527	50	5	in-man	KKBARM
Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N-]S(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)cc3)sc2c1	ZINC000102230986	554900205	/nfs/dbraw/zinc/90/02/05/554900205.db2.gz	YCYKQNDLXWTMMT-UHFFFAOYSA-N	-1	0	544.614	6.233	50	5		KKBARM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1cccc2ccccc21	ZINC000102560315	554967543	/nfs/dbraw/zinc/96/75/43/554967543.db2.gz	WRGGASCFKVJOFP-MDZDMXLPSA-N	-1	0	524.327	5.057	50	5		KKBARM
O=c1/c(=C\c2cc(Cl)c([O-])c(Cl)c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000102660287	555000228	/nfs/dbraw/zinc/00/02/28/555000228.db2.gz	YSFQQUPQDIDKDB-SEXPAEGTSA-N	-1	0	550.423	5.239	50	5		KKBARM
Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)[n-]c3-c3ccc(Cl)cc3)C2=O)c1	ZINC000102723882	555021053	/nfs/dbraw/zinc/02/10/53/555021053.db2.gz	WQNARKXATOFVRE-UCQKPKSFSA-N	-1	0	529.940	5.208	50	5		KKBARM
Cc1cccc(-n2[n-]c(Cc3ccccc3C)c(C=C3NC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)c2=O)c1C	ZINC000102723894	555021100	/nfs/dbraw/zinc/02/11/00/555021100.db2.gz	AWWDSQZNSDIJKN-QQXSKIMKSA-N	-1	0	537.576	5.095	50	5		KKBARM
Cn1ccnc1Sc1ccc(/C=C2/C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1[N+](=O)[O-]	ZINC000102970387	555181413	/nfs/dbraw/zinc/18/14/13/555181413.db2.gz	KCKLVTIYTVIANC-LJLZWOEMSA-N	-1	0	528.634	6.875	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1Sc1ccc(Br)cc1	ZINC000103005620	555203701	/nfs/dbraw/zinc/20/37/01/555203701.db2.gz	VFKDGOIIGZDKLJ-UHFFFAOYSA-N	-1	0	533.347	6.328	50	5		KKBARM
O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1cccs1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000103083442	555262413	/nfs/dbraw/zinc/26/24/13/555262413.db2.gz	KIGZFOACEYQRLO-BMRADRMJSA-N	-1	0	527.558	5.195	50	5		KKBARM
O=P1([O-])Oc2c(-c3c4ccccc4cc4ccccc43)cc3ccccc3c2-c2c3ccccc3cc(-c3c4ccccc4cc4ccccc43)c2O1	ZINC000150353071	571462626	/nfs/dbraw/zinc/46/26/26/571462626.db2.gz	QYJHYRSRVCOHMY-UHFFFAOYSA-N	-1	0	700.730	13.478	50	5		KKBARM
O=C([O-])c1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1	ZINC000150484851	571515461	/nfs/dbraw/zinc/51/54/61/571515461.db2.gz	DXCKGMWDEDEVEI-VBSNSAIWSA-N	-1	0	636.642	5.127	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@H]3c2ccc(C)cc2)cc1	ZINC000245239709	572213004	/nfs/dbraw/zinc/21/30/04/572213004.db2.gz	MAJCDONOJJQSSW-KPHSBEOBSA-N	-1	0	617.666	5.328	50	5		KKBARM
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1	ZINC000245245671	572217743	/nfs/dbraw/zinc/21/77/43/572217743.db2.gz	FVWZUVLOVQAJFF-WXFUMESZSA-N	-1	0	507.930	5.088	50	5		KKBARM
O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc([N+](=O)[O-])cc4)cc2)C3=O)cc1	ZINC000002928636	552225382	/nfs/dbraw/zinc/22/53/82/552225382.db2.gz	VUDIGGBTMGQAGJ-UHFFFAOYSA-N	-1	0	560.565	5.078	50	5		KKBARM
O=C([O-])c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Sc4ccc([N+](=O)[O-])cc4)cc2)C3=O)cc1	ZINC000003143015	552295475	/nfs/dbraw/zinc/29/54/75/552295475.db2.gz	XNLYCMHJJACPNX-UHFFFAOYSA-N	-1	0	539.525	5.497	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000003169289	552298867	/nfs/dbraw/zinc/29/88/67/552298867.db2.gz	BKKIRLUVBFDBFN-UHFFFAOYSA-N	-1	0	511.563	6.058	50	5		KKBARM
O=C([O-])CCCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000011852466	553345002	/nfs/dbraw/zinc/34/50/02/553345002.db2.gz	IIROHKZBIYKAQN-DEOSSOPVSA-N	-1	0	558.978	5.689	50	5		KKBARM
COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCC2)ccc1OCC(=O)[O-]	ZINC000079493004	553672803	/nfs/dbraw/zinc/67/28/03/553672803.db2.gz	NQATUPWSPQKEJI-UHFFFAOYSA-N	-1	0	517.538	5.776	50	5		KKBARM
COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c([O-])nn4C3CCCCC3)c(=O)n(C)c2c1	ZINC000095478777	553701800	/nfs/dbraw/zinc/70/18/00/553701800.db2.gz	JQQNWJLBQBSFQO-UHFFFAOYSA-N	-1	0	510.550	5.775	50	5		KKBARM
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000096022037	553719204	/nfs/dbraw/zinc/71/92/04/553719204.db2.gz	HHPZUPKHMUUNMB-UHFFFAOYSA-N	-1	0	526.018	6.342	50	5		KKBARM
C[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)C1	ZINC000096399880	553753321	/nfs/dbraw/zinc/75/33/21/553753321.db2.gz	PELPHZATCZHCCB-AJNNJPABSA-N	-1	0	522.601	8.054	50	5		KKBARM
O=C([O-])c1c2ccccc2nc2c1CN(Cc1ccccc1)C/C2=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000032641992	553872156	/nfs/dbraw/zinc/87/21/56/553872156.db2.gz	AZWUULVQYXZFGH-CJLVFECKSA-N	-1	0	517.541	6.658	50	5		KKBARM
Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000097983619	554010367	/nfs/dbraw/zinc/01/03/67/554010367.db2.gz	ABFWNTQJBKDUJV-UHFFFAOYSA-N	-1	0	590.643	5.192	50	5		KKBARM
O=C([O-])[C@@H](CCCCNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000100226263	554253335	/nfs/dbraw/zinc/25/33/35/554253335.db2.gz	SSGITEQCSCXMRC-RUZDIDTESA-N	-1	0	534.525	5.077	50	5		KKBARM
O=C([O-])c1ccc(-c2nc3c([nH]2)c2cc(I)ccc2c2ccc(I)cc32)cc1	ZINC000100436827	554393028	/nfs/dbraw/zinc/39/30/28/554393028.db2.gz	CBFOPPOGPGVSBM-UHFFFAOYSA-N	-1	0	590.158	6.444	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)ccc1Cl	ZINC000102927611	555152383	/nfs/dbraw/zinc/15/23/83/555152383.db2.gz	GJYRLIXIDCDJCB-UHFFFAOYSA-N	-1	0	523.880	5.755	50	5		KKBARM
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(Cl)cc2Cl)cc1Cl	ZINC000102936046	555163679	/nfs/dbraw/zinc/16/36/79/555163679.db2.gz	WAIKQMCBFACICK-UHFFFAOYSA-N	-1	0	560.799	5.625	50	5		KKBARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1	ZINC000150445021	571499996	/nfs/dbraw/zinc/49/99/96/571499996.db2.gz	QXDQRUNQNHPAKF-KOEQRZSOSA-N	-1	0	653.595	5.568	50	5		KKBARM
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2OC)ccc1Cl	ZINC000150459750	571505950	/nfs/dbraw/zinc/50/59/50/571505950.db2.gz	HQROIZNZRQTAJB-QGZVFWFLSA-N	-1	0	688.136	6.147	50	5		KKBARM
Cc1cc(=O)oc2c1ccc([O-])c2C1=Nc2ccc(Br)cc2N[C@@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000261492706	572110828	/nfs/dbraw/zinc/11/08/28/572110828.db2.gz	QIVRFQSLOBTQTK-LJQANCHMSA-N	-1	0	520.339	6.155	50	5		KKBARM
Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12	ZINC000248263259	572257483	/nfs/dbraw/zinc/25/74/83/572257483.db2.gz	NFHSKALYPBNTGN-JIOPRJIZSA-N	-1	0	549.627	5.882	50	5		KKBARM
CCC(C)(C)[C@@H]1CC[C@@]2(N3CCOCC3)Oc3cc4ccccc4c([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c3[C@@H]2C1	ZINC000100570127	1069762807	/nfs/dbraw/zinc/76/28/07/1069762807.db2.gz	XHWQZMMOCBYBMU-LQBPKLIOSA-N	-1	0	579.719	6.290	50	5		KKBARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cncs2)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	ZINC000002846720	552200677	/nfs/dbraw/zinc/20/06/77/552200677.db2.gz	AHHYBGWXCHPHMA-UHFFFAOYSA-N	-1	0	504.933	5.018	50	5		KKBARM
O=C([O-])c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccc([N+](=O)[O-])cc3)C4=O)cc2)cc1	ZINC000004016368	552427286	/nfs/dbraw/zinc/42/72/86/552427286.db2.gz	SXZCQVSMONSWRT-UHFFFAOYSA-N	-1	0	508.442	5.117	50	5		KKBARM
CCn1c(Sc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])nnc1-c1ccncc1	ZINC000005940883	552513647	/nfs/dbraw/zinc/51/36/47/552513647.db2.gz	PYGVARADRDKRLL-UHFFFAOYSA-N	-1	0	550.544	5.239	50	5		KKBARM
Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c2c1CCC2	ZINC000008647881	553106491	/nfs/dbraw/zinc/10/64/91/553106491.db2.gz	LQOUHFIBUBHGLH-UHFFFAOYSA-N	-1	0	506.502	6.312	50	5		KKBARM
C[C@H](c1ccco1)N(C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1	ZINC000008686802	553115907	/nfs/dbraw/zinc/11/59/07/553115907.db2.gz	YEQOYAOCCAHELE-MRXNPFEDSA-N	-1	0	526.958	5.445	50	5	aggregator	KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1	ZINC000012523903	553383158	/nfs/dbraw/zinc/38/31/58/553383158.db2.gz	PCUWQYNWJLCYKP-UHFFFAOYSA-N	-1	0	515.547	5.187	50	5		KKBARM
C[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)C1	ZINC000096399881	553753252	/nfs/dbraw/zinc/75/32/52/553753252.db2.gz	PELPHZATCZHCCB-JUJXNAJKSA-N	-1	0	522.601	8.054	50	5		KKBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Sc2ccc(Br)cc2)c1	ZINC000101083527	554579776	/nfs/dbraw/zinc/57/97/76/554579776.db2.gz	CIYABJVCZFWUSD-UHFFFAOYSA-N	-1	0	517.386	5.253	50	5		KKBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1Cl	ZINC000102723391	555020708	/nfs/dbraw/zinc/02/07/08/555020708.db2.gz	GNMHAGGITLOMEC-UUYOSTAYSA-N	-1	0	584.803	6.206	50	5		KKBARM
Cn1c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)nnc1-c1ccc(F)cc1	ZINC000102869286	555098536	/nfs/dbraw/zinc/09/85/36/555098536.db2.gz	SUDKIQDLVFIOMH-UHFFFAOYSA-N	-1	0	519.967	5.135	50	5		KKBARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(F)cc1	ZINC000102884031	555112613	/nfs/dbraw/zinc/11/26/13/555112613.db2.gz	BPZSCUTZVAHZRY-SLQAJWMNSA-N	-1	0	529.524	6.149	50	5		KKBARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(F)cc1	ZINC000102884033	555112648	/nfs/dbraw/zinc/11/26/48/555112648.db2.gz	BPZSCUTZVAHZRY-XBBWARJSSA-N	-1	0	529.524	6.149	50	5		KKBARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(F)cc1	ZINC000102884034	555112651	/nfs/dbraw/zinc/11/26/51/555112651.db2.gz	BPZSCUTZVAHZRY-ADXZGYQBSA-N	-1	0	529.524	6.149	50	5		KKBARM
CCn1c2ccccc2c2cc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)ccc21	ZINC000102937965	555165987	/nfs/dbraw/zinc/16/59/87/555165987.db2.gz	YISRIQBHBDHACX-UHFFFAOYSA-N	-1	0	549.008	6.429	50	5		KKBARM
O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000102955311	555173728	/nfs/dbraw/zinc/17/37/28/555173728.db2.gz	DCXMQBXTTIMCJW-UHFFFAOYSA-N	-1	0	535.409	5.555	50	5		KKBARM
COc1c(NC(=O)c2c(Br)c(Br)c(Br)c(Br)c2C(=O)[O-])cccc1[N+](=O)[O-]	ZINC000150385793	571468932	/nfs/dbraw/zinc/46/89/32/571468932.db2.gz	WBVSVZIVCGONFY-UHFFFAOYSA-N	-1	0	631.853	5.604	50	5		KKBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000150419600	571486986	/nfs/dbraw/zinc/48/69/86/571486986.db2.gz	MWIYZFWLEMMMFF-UHFFFAOYSA-N	-1	0	627.704	5.677	50	5		KKBARM
O=c1/c(=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000150482228	571512984	/nfs/dbraw/zinc/51/29/84/571512984.db2.gz	FJAOQJFKTPFRKC-MFUBYVTQSA-N	-1	0	641.874	5.191	50	5		KKBARM
O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Br)cc1	ZINC000227057301	572148216	/nfs/dbraw/zinc/14/82/16/572148216.db2.gz	VQGSKWNCKIQRPO-CCDWMCETSA-N	-1	0	594.805	6.322	50	5		KKBARM
Oc1c2c(c(O)n1-c1ccc(Br)cc1)[C@@H](c1c3ccccc3cc3ccccc31)N(c1ccccc1)O2	ZINC000230008888	572178402	/nfs/dbraw/zinc/17/84/02/572178402.db2.gz	IVXWRWYERCRTMU-ZGIBFIJWSA-N	-1	0	549.424	6.807	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1	ZINC000245253738	572221558	/nfs/dbraw/zinc/22/15/58/572221558.db2.gz	MAJCDONOJJQSSW-RBHQPCDWSA-N	-1	0	617.666	5.328	50	5		KKBARM
O=C([O-])c1c2ccccc2nc2c1CN(Cc1ccccc1)C/C2=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000014359566	1070978847	/nfs/dbraw/zinc/97/88/47/1070978847.db2.gz	AZWUULVQYXZFGH-JWGURIENSA-N	-1	0	517.541	6.658	50	5		KKBARM
O=[N+]([O-])c1ccc(Nc2cc(S(=O)(=O)c3ccc(O)c(Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)ccc2O)c([N+](=O)[O-])c1	ZINC000110329678	1071157838	/nfs/dbraw/zinc/15/78/38/1071157838.db2.gz	NIXPQBHILTWZHX-UHFFFAOYSA-N	-1	0	612.489	5.051	50	5		KKBARM
Nc1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccc(C(=O)[O-])cc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1	ZINC000299803817	1071227867	/nfs/dbraw/zinc/22/78/67/1071227867.db2.gz	FHVZXZOCODYPPH-UHFFFAOYSA-N	-1	0	673.776	10.818	50	5		KKBARM
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000000859511	551551024	/nfs/dbraw/zinc/55/10/24/551551024.db2.gz	FEQKGLXASMOKJC-UHFFFAOYSA-N	-1	0	510.753	5.064	50	5		KKBARM
O=c1/c(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000001862548	551717345	/nfs/dbraw/zinc/71/73/45/551717345.db2.gz	QCGRFURMBFSCDV-MFUBYVTQSA-N	-1	0	594.874	5.348	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000004208841	552448947	/nfs/dbraw/zinc/44/89/47/552448947.db2.gz	OXZGBKMYWHOOCY-WVSGJHDHSA-N	-1	0	592.696	6.928	50	5		KKBARM
CCCCCc1ccc(OCCCCNC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc3c2O)c(CCCCC)c1	ZINC000004583443	552468975	/nfs/dbraw/zinc/46/89/75/552468975.db2.gz	PDMWDQNLONOHDT-UHFFFAOYSA-N	-1	0	612.767	9.300	50	5		KKBARM
Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c([O-])n2n1	ZINC000011757858	553340942	/nfs/dbraw/zinc/34/09/42/553340942.db2.gz	BNSPKXXMIDCENZ-AREMUKBSSA-N	-1	0	540.649	5.210	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2c3ccccc3cc3ccccc32)ccc1Cl	ZINC000012555162	553393255	/nfs/dbraw/zinc/39/32/55/553393255.db2.gz	KSIXFCKYXZZKPE-UHFFFAOYSA-N	-1	0	517.006	6.708	50	5		KKBARM
O=C1S/C(=C/c2ccc(-c3ccc([O-])c([N+](=O)[O-])c3)o2)C(=O)N1Cc1cc2c(cc1Cl)OCO2	ZINC000012650310	553409485	/nfs/dbraw/zinc/40/94/85/553409485.db2.gz	CJSLUIOXWBEVAM-IFRROFPPSA-N	-1	0	500.872	5.179	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000017466166	553596775	/nfs/dbraw/zinc/59/67/75/553596775.db2.gz	VTJTUNJMDOZWKD-LOQBRSTHSA-N	-1	0	526.505	5.638	50	5		KKBARM
COC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc1-2	ZINC000072114131	553640548	/nfs/dbraw/zinc/64/05/48/553640548.db2.gz	PERNLYKSCSKKTN-UHFFFAOYSA-N	-1	0	661.922	7.107	50	5		KKBARM
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12	ZINC000072317015	553647401	/nfs/dbraw/zinc/64/74/01/553647401.db2.gz	IIJDFXNUWZTHIM-NRFANRHFSA-N	-1	0	547.611	7.071	50	5	in-vitro	KKBARM
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5c(=O)oc4=O)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000085813666	553686762	/nfs/dbraw/zinc/68/67/62/553686762.db2.gz	BJKHCHNVSUFKBF-OXJNMPFZSA-N	-1	0	564.642	6.380	50	5		KKBARM
O=C([O-])c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1	ZINC000097952129	553813187	/nfs/dbraw/zinc/81/31/87/553813187.db2.gz	ZPYUWLTTYHWHBP-UBFVSLLYSA-N	-1	0	541.541	5.073	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000097961213	553875969	/nfs/dbraw/zinc/87/59/69/553875969.db2.gz	UZFCGTMTGFFKAQ-HSZRJFAPSA-N	-1	0	589.402	5.408	50	5		KKBARM
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cc3c(ccc4ccccc43)oc2=O)N=C([S-])N1c1ccccc1	ZINC000033355128	553933143	/nfs/dbraw/zinc/93/31/43/553933143.db2.gz	OYUDEIMBLPTTOA-WPWMEQJKSA-N	-1	0	540.604	6.472	50	5		KKBARM
CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1	ZINC000097981448	553994144	/nfs/dbraw/zinc/99/41/44/553994144.db2.gz	NGFKLAKZYLNZKA-OVCORXIESA-N	-1	0	543.649	6.660	50	5		KKBARM
CCCCCn1c([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OCC)c2nc3ccccc3nc21	ZINC000097983456	554009430	/nfs/dbraw/zinc/00/94/30/554009430.db2.gz	OAKYLOOXJLCSPJ-UHFFFAOYSA-N	-1	0	546.005	5.314	50	5		KKBARM
O=C([O-])c1ccc(Sc2n[nH]c(COc3ccc(C4CCCCC4)cc3)c2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000100288351	554281490	/nfs/dbraw/zinc/28/14/90/554281490.db2.gz	YVUGBEAEZOIPNK-MHZLTWQESA-N	-1	0	529.618	7.064	50	5		KKBARM
O=C([O-])c1ccc(Sc2n[nH]c(COc3ccc(C4CCCCC4)cc3)c2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000100288347	554281519	/nfs/dbraw/zinc/28/15/19/554281519.db2.gz	YVUGBEAEZOIPNK-HHHXNRCGSA-N	-1	0	529.618	7.064	50	5		KKBARM
COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)CCCC2	ZINC000102423425	554925549	/nfs/dbraw/zinc/92/55/49/554925549.db2.gz	WWNJMQCGPGMQTO-UHFFFAOYSA-N	-1	0	574.040	5.463	50	5		KKBARM
Cn1ccnc1Sc1ccc(/C=C2/C[C@@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1[N+](=O)[O-]	ZINC000102970390	555181466	/nfs/dbraw/zinc/18/14/66/555181466.db2.gz	KCKLVTIYTVIANC-CWDSQJGSSA-N	-1	0	528.634	6.875	50	5		KKBARM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1	ZINC000102975760	555185974	/nfs/dbraw/zinc/18/59/74/555185974.db2.gz	JHLCHDCDQDOPPG-INIZCTEOSA-N	-1	0	576.612	5.279	50	5		KKBARM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1	ZINC000102975762	555186230	/nfs/dbraw/zinc/18/62/30/555186230.db2.gz	JHLCHDCDQDOPPG-MRXNPFEDSA-N	-1	0	576.612	5.279	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1	ZINC000107552443	571420252	/nfs/dbraw/zinc/42/02/52/571420252.db2.gz	UWGPLXJIKKBOIZ-UHFFFAOYSA-N	-1	0	584.437	6.494	50	5		KKBARM
CCC[N@H+](CCc1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1)[C@@H]1CCc2c(O)cccc2C1	ZINC000150344257	571459305	/nfs/dbraw/zinc/45/93/05/571459305.db2.gz	RRCHFOJPFSQICN-GDLZYMKVSA-N	-1	0	713.856	8.295	50	5		KKBARM
O=P1([O-])Oc2c(-c3cc4ccccc4c4ccccc43)cc3ccccc3c2-c2c3ccccc3cc(-c3cc4ccccc4c4ccccc43)c2O1	ZINC000150353041	571462644	/nfs/dbraw/zinc/46/26/44/571462644.db2.gz	BVICVEIKBNVROI-UHFFFAOYSA-N	-1	0	700.730	13.478	50	5		KKBARM
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000150640187	571524634	/nfs/dbraw/zinc/52/46/34/571524634.db2.gz	BLFKHIFZVKBIHW-UHFFFAOYSA-N	-1	0	619.817	5.734	50	5		KKBARM
COc1ccc(-c2nn3c(CC4(CC(=O)[O-])CCCCC4)nc4ccc(Br)cc4c3nc2=O)cc1	ZINC000225401827	571771424	/nfs/dbraw/zinc/77/14/24/571771424.db2.gz	XFPSCZNECLBVHR-UHFFFAOYSA-N	-1	0	537.414	5.044	50	5		KKBARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2c3ccccc3C(=O)N(c3ccc(C)cc3C)C2=O)cc1	ZINC000103004640	1070970577	/nfs/dbraw/zinc/97/05/77/1070970577.db2.gz	XAFDGCPWXIDJEP-ITYLOYPMSA-N	-1	0	613.652	5.166	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000105611083	1071339379	/nfs/dbraw/zinc/33/93/79/1071339379.db2.gz	VTJTUNJMDOZWKD-SBAFJHRNSA-N	-1	0	526.505	5.638	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000710116	551532907	/nfs/dbraw/zinc/53/29/07/551532907.db2.gz	KKQNHQAOBYZHFT-HSZRJFAPSA-N	-1	0	544.951	5.299	50	5		KKBARM
O=C(Cc1ccc2c(=O)c(-c3ccccc3F)coc2c1)[N-]Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000001111305	551611387	/nfs/dbraw/zinc/61/13/87/551611387.db2.gz	PHXQMEGQIFNXES-UHFFFAOYSA-N	-1	0	502.376	5.179	50	5		KKBARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl	ZINC000002839045	552198432	/nfs/dbraw/zinc/19/84/32/552198432.db2.gz	YHBVVCVXQKVHAJ-UHFFFAOYSA-N	-1	0	547.039	5.909	50	5		KKBARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)NC12C[C@@H]3C[C@H](C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2	ZINC000003356952	552369290	/nfs/dbraw/zinc/36/92/90/552369290.db2.gz	DQQRVFTVGFXKMR-LJQDGHHOSA-N	-1	0	553.666	5.264	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000008432401	553026074	/nfs/dbraw/zinc/02/60/74/553026074.db2.gz	XCZSPVCHMPKNSY-HSZRJFAPSA-N	-1	0	544.951	5.299	50	5	biogenic,in-vitro	KKBARM
COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000008618129	553102745	/nfs/dbraw/zinc/10/27/45/553102745.db2.gz	VITSFDCYQGPYGZ-UHFFFAOYSA-N	-1	0	502.448	5.055	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]	ZINC000008686882	553116035	/nfs/dbraw/zinc/11/60/35/553116035.db2.gz	JPTIVFVHGKPGPT-GOSISDBHSA-N	-1	0	533.562	5.041	50	5		KKBARM
O=C([O-])c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1	ZINC000095582016	553705470	/nfs/dbraw/zinc/70/54/70/553705470.db2.gz	GZTMFXHPFNRUNU-UHFFFAOYSA-N	-1	0	658.761	11.236	50	5		KKBARM
CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCCC2	ZINC000097982725	554005197	/nfs/dbraw/zinc/00/51/97/554005197.db2.gz	DVNQHXDXGOHNEX-UHFFFAOYSA-N	-1	0	564.041	5.418	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Br)cc2)ccc1Cl	ZINC000101079844	554578537	/nfs/dbraw/zinc/57/85/37/554578537.db2.gz	SCWAQFRYEOIWHF-UHFFFAOYSA-N	-1	0	534.779	5.498	50	5		KKBARM
CC(C)(C)c1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc1	ZINC000101761099	554836855	/nfs/dbraw/zinc/83/68/55/554836855.db2.gz	AYKRXZFQSULRAK-KCEHZKJRSA-N	-1	0	567.642	7.307	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000102327673	554912374	/nfs/dbraw/zinc/91/23/74/554912374.db2.gz	LMEQUIJJMOJSMJ-HSZRJFAPSA-N	-1	0	544.951	5.712	50	5		KKBARM
CCC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1	ZINC000102970357	555181135	/nfs/dbraw/zinc/18/11/35/555181135.db2.gz	AWGJZXOMBMPILK-UWXVCKHVSA-N	-1	0	531.008	8.294	50	5		KKBARM
CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1	ZINC000102970353	555181149	/nfs/dbraw/zinc/18/11/49/555181149.db2.gz	AWGJZXOMBMPILK-UMADGWCESA-N	-1	0	531.008	8.294	50	5		KKBARM
O=[N+]([O-])c1ccc(-c2cc3ccccc3c3c2OP(=O)([O-])Oc2c(-c4ccc([N+](=O)[O-])cc4)cc4ccccc4c2-3)cc1	ZINC000114783565	571443338	/nfs/dbraw/zinc/44/33/38/571443338.db2.gz	ZAVIDRFWCFHRJK-UHFFFAOYSA-N	-1	0	590.484	8.682	50	5		KKBARM
Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000150340241	571457734	/nfs/dbraw/zinc/45/77/34/571457734.db2.gz	RQAQYGIIOXPHEP-VSGBNLITSA-N	-1	0	679.740	6.414	50	5		KKBARM
O=[P@]1([O-])Oc2c(-c3c4ccccc4cc4ccccc43)cc3ccccc3c2-c2c3c(cc(-c4c5ccccc5cc5ccccc54)c2O1)CCC=C3	ZINC000150352923	571462547	/nfs/dbraw/zinc/46/25/47/571462547.db2.gz	SZKDXDJLUYHXLW-UHFFFAOYSA-N	-1	0	702.746	13.285	50	5		KKBARM
O=C([O-])C=Cc1cc2nc1c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1	ZINC000150482539	571513282	/nfs/dbraw/zinc/51/32/82/571513282.db2.gz	RDKPSZDQESKIMC-GKZOQVROSA-N	-1	0	684.799	11.636	50	5	biogenic	KKBARM
Cc1cc(=O)oc2c1ccc([O-])c2C1=Nc2ccc(Br)cc2N[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000261492705	572111063	/nfs/dbraw/zinc/11/10/63/572111063.db2.gz	QIVRFQSLOBTQTK-IBGZPJMESA-N	-1	0	520.339	6.155	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1	ZINC000245239710	572213149	/nfs/dbraw/zinc/21/31/49/572213149.db2.gz	MAJCDONOJJQSSW-ZHEQFIEBSA-N	-1	0	617.666	5.328	50	5		KKBARM
CCC(C)(C)[C@@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1	ZINC000102970348	1071056894	/nfs/dbraw/zinc/05/68/94/1071056894.db2.gz	NGFKLAKZYLNZKA-GQEMFKIVSA-N	-1	0	543.649	6.660	50	5		KKBARM
CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1	ZINC000001047134	551599409	/nfs/dbraw/zinc/59/94/09/551599409.db2.gz	DQXYBIIAJNRMLX-UHFFFAOYSA-N	-1	0	505.552	5.338	50	5		KKBARM
Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001310603	551639528	/nfs/dbraw/zinc/63/95/28/551639528.db2.gz	CZXAPBBBPMLVRH-URAOTHONSA-N	-1	0	525.561	6.318	50	5		KKBARM
Cc1ccc([C@@H]2C3C(=O)C[C@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001310605	551639667	/nfs/dbraw/zinc/63/96/67/551639667.db2.gz	CZXAPBBBPMLVRH-IIMAJNMQSA-N	-1	0	525.561	6.318	50	5		KKBARM
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1	ZINC000002839742	552198455	/nfs/dbraw/zinc/19/84/55/552198455.db2.gz	RSDFYDDOUNXXPJ-UHFFFAOYSA-N	-1	0	530.971	5.550	50	5		KKBARM
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c(Cl)cc2Cl)cc1Cl	ZINC000003226178	552312834	/nfs/dbraw/zinc/31/28/34/552312834.db2.gz	QYSNOIJYKOAZQV-UHFFFAOYSA-N	-1	0	578.789	5.764	50	5		KKBARM
O=C([O-])Cc1c(-c2ccc(I)cc2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1	ZINC000003377584	552376943	/nfs/dbraw/zinc/37/69/43/552376943.db2.gz	WIBFBAWYDPGPFN-UHFFFAOYSA-N	-1	0	510.287	5.709	50	5		KKBARM
CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc1-2	ZINC000004262043	552454118	/nfs/dbraw/zinc/45/41/18/552454118.db2.gz	SQLYYENAJNILOX-UHFFFAOYSA-N	-1	0	675.949	7.497	50	5	in-vitro	KKBARM
CCOC(=O)c1c2cc([N-]S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1	ZINC000006142803	552544138	/nfs/dbraw/zinc/54/41/38/552544138.db2.gz	XRDPCDRLEFVMQM-UHFFFAOYSA-N	-1	0	546.557	6.147	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1	ZINC000008455510	553072825	/nfs/dbraw/zinc/07/28/25/553072825.db2.gz	MAJCDONOJJQSSW-KHJORCJJSA-N	-1	0	617.666	5.328	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000008551422	553077795	/nfs/dbraw/zinc/07/77/95/553077795.db2.gz	NSFSLUUZQIAOOX-LDCXZXNSSA-N	-1	0	592.696	6.928	50	5	biogenic,in-vitro	KKBARM
O=C(NCC1CC1)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1	ZINC000008626535	553103798	/nfs/dbraw/zinc/10/37/98/553103798.db2.gz	IEWUBZDPAFAWDR-UHFFFAOYSA-N	-1	0	570.838	6.288	50	5		KKBARM
C[C@H](c1ccco1)N(C(=O)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1	ZINC000008686791	553115897	/nfs/dbraw/zinc/11/58/97/553115897.db2.gz	UEEVIRZBHZSJEG-MRXNPFEDSA-N	-1	0	526.958	5.445	50	5	aggregator	KKBARM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(Nc3ccccc3)cc2)c1	ZINC000008997046	553197766	/nfs/dbraw/zinc/19/77/66/553197766.db2.gz	ZQFGETWRRQSXRZ-UHFFFAOYSA-N	-1	0	512.551	5.826	50	5		KKBARM
O=[N+]([O-])c1ccc(-c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000096022749	553722640	/nfs/dbraw/zinc/72/26/40/553722640.db2.gz	OWPBOELLPNIDPY-UHFFFAOYSA-N	-1	0	542.533	5.658	50	5		KKBARM
CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)CCCC2	ZINC000097984623	554017466	/nfs/dbraw/zinc/01/74/66/554017466.db2.gz	SYGTXOSKFMTZGJ-UHFFFAOYSA-N	-1	0	588.067	5.853	50	5		KKBARM
CC(C)(C)c1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc1	ZINC000101761095	554836845	/nfs/dbraw/zinc/83/68/45/554836845.db2.gz	AYKRXZFQSULRAK-ICACTRECSA-N	-1	0	567.642	7.307	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@@H]3c2ccc(C)cc2)cc1	ZINC000102435510	554927847	/nfs/dbraw/zinc/92/78/47/554927847.db2.gz	MAJCDONOJJQSSW-IHMXTMLESA-N	-1	0	617.666	5.328	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(SC(F)F)cc2)ccc1Cl	ZINC000102927592	555152241	/nfs/dbraw/zinc/15/22/41/555152241.db2.gz	JWYYLUVBFLGLBL-UHFFFAOYSA-N	-1	0	537.957	6.051	50	5		KKBARM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3)c2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104315374	571379027	/nfs/dbraw/zinc/37/90/27/571379027.db2.gz	YPBWMWOZZWEEIH-UHFFFAOYSA-N	-1	0	613.677	5.483	50	5		KKBARM
Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000150340237	571457719	/nfs/dbraw/zinc/45/77/19/571457719.db2.gz	RQAQYGIIOXPHEP-NSOVKSMOSA-N	-1	0	679.740	6.414	50	5		KKBARM
O=c1/c(=C/c2cc(Br)cc(Br)c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150406583	571479842	/nfs/dbraw/zinc/47/98/42/571479842.db2.gz	FVOIVUSQAHKSCE-IZBTWGKQSA-N	-1	0	639.325	5.458	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)cc1	ZINC000150414628	571485164	/nfs/dbraw/zinc/48/51/64/571485164.db2.gz	TXCZOJWUCUKQPY-UHFFFAOYSA-N	-1	0	628.888	6.603	50	5		KKBARM
CCCCOCCCn1c([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21	ZINC000150426500	571490780	/nfs/dbraw/zinc/49/07/80/571490780.db2.gz	VGJKJEQVOUKWAT-UHFFFAOYSA-N	-1	0	637.740	5.642	50	5		KKBARM
O=C([O-])c1c2ccccc2nc2c1CCC/C2=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	ZINC000025423939	1071129508	/nfs/dbraw/zinc/12/95/08/1071129508.db2.gz	RDHAZZUSRRFPJB-OWBHPGMISA-N	-1	0	505.324	6.741	50	5		KKBARM
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c(Cl)cc2Cl)cc1	ZINC000002905727	552213033	/nfs/dbraw/zinc/21/30/33/552213033.db2.gz	BVUQBKOTJCRFJB-UHFFFAOYSA-N	-1	0	524.382	5.662	50	5		KKBARM
C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)c(Cl)cc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000003340931	552362984	/nfs/dbraw/zinc/36/29/84/552362984.db2.gz	RAGUHFJLSRBBFO-NSHDSACASA-N	-1	0	590.800	5.679	50	5		KKBARM
O=C([O-])c1ccccc1NC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1	ZINC000003668375	552409966	/nfs/dbraw/zinc/40/99/66/552409966.db2.gz	OMYROJSLTKWSMM-UHFFFAOYSA-N	-1	0	523.457	5.138	50	5		KKBARM
CCc1ccc(NC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000004647380	552470864	/nfs/dbraw/zinc/47/08/64/552470864.db2.gz	XXQYKDPKUZAXCC-BGYRXZFFSA-N	-1	0	536.654	5.693	50	5		KKBARM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)ccc1Sc1ccc(Cl)cc1	ZINC000008618018	553102739	/nfs/dbraw/zinc/10/27/39/553102739.db2.gz	OTOGDIKZJKKNKW-UHFFFAOYSA-N	-1	0	523.341	6.872	50	5		KKBARM
C[C@@H](c1ccco1)N(C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1	ZINC000008686796	553115832	/nfs/dbraw/zinc/11/58/32/553115832.db2.gz	YEQOYAOCCAHELE-INIZCTEOSA-N	-1	0	526.958	5.445	50	5	aggregator	KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1	ZINC000012497130	553381826	/nfs/dbraw/zinc/38/18/26/553381826.db2.gz	LHMSIYKIKIXKID-UHFFFAOYSA-N	-1	0	525.587	5.039	50	5		KKBARM
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000008035462	561704413	/nfs/dbraw/zinc/70/44/13/561704413.db2.gz	CABKTHJNHVBKCC-ZSFNYQMMSA-N	-1	0	718.807	6.527	50	5	in-vitro	KKBARM
Cn1ccnc1Sc1ccc(/C=C2\C[C@@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1[N+](=O)[O-]	ZINC000097981444	553994065	/nfs/dbraw/zinc/99/40/65/553994065.db2.gz	KCKLVTIYTVIANC-HJDVLLJCSA-N	-1	0	528.634	6.875	50	5		KKBARM
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000100981650	554547707	/nfs/dbraw/zinc/54/77/07/554547707.db2.gz	XLJKVWKZXCYRKP-MUUNZHRXSA-N	-1	0	529.549	6.512	50	5		KKBARM
O=C([O-])c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1	ZINC000102712923	555017312	/nfs/dbraw/zinc/01/73/12/555017312.db2.gz	ZPYUWLTTYHWHBP-CCDWMCETSA-N	-1	0	541.541	5.073	50	5		KKBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccc(Cl)cc2)C(=O)N1Cc1cccc(F)c1	ZINC000102723839	555021088	/nfs/dbraw/zinc/02/10/88/555021088.db2.gz	FZZJUCFRORHNFM-XKZIYDEJSA-N	-1	0	533.903	5.039	50	5		KKBARM
O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)N1c2ccccc2Sc2ccccc21	ZINC000102925779	555150221	/nfs/dbraw/zinc/15/02/21/555150221.db2.gz	CGETXEIVDPIUKI-UHFFFAOYSA-N	-1	0	596.042	6.035	50	5		KKBARM
O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl	ZINC000102926520	555151164	/nfs/dbraw/zinc/15/11/64/555151164.db2.gz	CEAUWYDQLBUXEJ-UHFFFAOYSA-N	-1	0	523.880	5.755	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1	ZINC000103004427	555202554	/nfs/dbraw/zinc/20/25/54/555202554.db2.gz	WPQGBFZNQLXRMV-QJOMJCCJSA-N	-1	0	605.028	5.698	50	5		KKBARM
O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21	ZINC000103008073	555204996	/nfs/dbraw/zinc/20/49/96/555204996.db2.gz	SPWPELVAAABPRK-UHFFFAOYSA-N	-1	0	561.597	5.382	50	5		KKBARM
O=c1/c(=C\c2cc(Br)cc(Br)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150406593	571479829	/nfs/dbraw/zinc/47/98/29/571479829.db2.gz	FVOIVUSQAHKSCE-SEXPAEGTSA-N	-1	0	639.325	5.458	50	5		KKBARM
O=c1/c(=C/c2cc(Br)cc(Br)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150406581	571479883	/nfs/dbraw/zinc/47/98/83/571479883.db2.gz	FVOIVUSQAHKSCE-DKOMQPSQSA-N	-1	0	639.325	5.458	50	5		KKBARM
O=C(Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000150435099	571495313	/nfs/dbraw/zinc/49/53/13/571495313.db2.gz	DIMXOQCVKOJLBR-UHFFFAOYSA-N	-1	0	679.683	6.471	50	5		KKBARM
Cc1cc(=O)oc2c1ccc([O-])c2-c1cc(-c2ccccc2[N+](=O)[O-])cc(-c2ccc3c(c2)NC(=O)CO3)n1	ZINC000261492737	572110989	/nfs/dbraw/zinc/11/09/89/572110989.db2.gz	ZDWMIPXRQWDULP-UHFFFAOYSA-N	-1	0	521.485	5.442	50	5		KKBARM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]P(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1	ZINC000334157851	572152548	/nfs/dbraw/zinc/15/25/48/572152548.db2.gz	JTAIFNPNMWUTPE-UHFFFAOYSA-N	-1	0	503.256	5.687	50	5		KKBARM
CCC(C)(C)[C@H]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)C1	ZINC000102970349	1071056771	/nfs/dbraw/zinc/05/67/71/1071056771.db2.gz	NGFKLAKZYLNZKA-TVNWYLLRSA-N	-1	0	543.649	6.660	50	5		KKBARM
O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccccc2[N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000106717961	1071071164	/nfs/dbraw/zinc/07/11/64/1071071164.db2.gz	YOMFEGPIQOEAPH-UHFFFAOYSA-N	-1	0	542.464	5.659	50	5		KKBARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1	ZINC000150391567	1071170437	/nfs/dbraw/zinc/17/04/37/1071170437.db2.gz	QXDQRUNQNHPAKF-UQQQWYQISA-N	-1	0	653.595	5.568	50	5		KKBARM
O=c1/c(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1	ZINC000001862552	551717360	/nfs/dbraw/zinc/71/73/60/551717360.db2.gz	QCGRFURMBFSCDV-RWTNITNYSA-N	-1	0	594.874	5.348	50	5		KKBARM
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000004005506	552425526	/nfs/dbraw/zinc/42/55/26/552425526.db2.gz	SWNIGAHTYOZSDW-UHFFFAOYSA-N	-1	0	579.643	6.371	50	5		KKBARM
O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000004005533	552425791	/nfs/dbraw/zinc/42/57/91/552425791.db2.gz	BYNVFGDAFLKAOO-UHFFFAOYSA-N	-1	0	545.198	5.717	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008432377	553026029	/nfs/dbraw/zinc/02/60/29/553026029.db2.gz	KKQNHQAOBYZHFT-QHCPKHFHSA-N	-1	0	544.951	5.299	50	5		KKBARM
O=C([O-])c1c2ccccc2nc2c1CCC/C2=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	ZINC000032639102	553871359	/nfs/dbraw/zinc/87/13/59/553871359.db2.gz	RDHAZZUSRRFPJB-WYMLVPIESA-N	-1	0	505.324	6.741	50	5		KKBARM
CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000097984625	554017458	/nfs/dbraw/zinc/01/74/58/554017458.db2.gz	ULAHJJWSCMFXKO-UHFFFAOYSA-N	-1	0	538.589	6.210	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000059844834	554448364	/nfs/dbraw/zinc/44/83/64/554448364.db2.gz	PGMWDMLBQGYSIS-HSZRJFAPSA-N	-1	0	589.402	5.408	50	5		KKBARM
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000060042737	554497015	/nfs/dbraw/zinc/49/70/15/554497015.db2.gz	ILGJOYTVNFAJKP-UHFFFAOYSA-N	-1	0	535.192	6.262	50	5		KKBARM
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000100981646	554547738	/nfs/dbraw/zinc/54/77/38/554547738.db2.gz	XLJKVWKZXCYRKP-NDEPHWFRSA-N	-1	0	529.549	6.512	50	5		KKBARM
O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])s1	ZINC000101079738	554578560	/nfs/dbraw/zinc/57/85/60/554578560.db2.gz	IYCULHDZUXSZTC-UHFFFAOYSA-N	-1	0	516.782	5.125	50	5		KKBARM
CCOC(=O)c1c2cc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3c2oc1-c1ccccc1	ZINC000101695116	554831219	/nfs/dbraw/zinc/83/12/19/554831219.db2.gz	MIZWCMJWLFSIPX-UHFFFAOYSA-N	-1	0	530.558	6.447	50	5		KKBARM
CC(C)(C)c1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc1	ZINC000101761105	554836958	/nfs/dbraw/zinc/83/69/58/554836958.db2.gz	AYKRXZFQSULRAK-APYJYERMSA-N	-1	0	567.642	7.307	50	5		KKBARM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccc(Cl)cc1Cl	ZINC000102560296	554967587	/nfs/dbraw/zinc/96/75/87/554967587.db2.gz	HHTFFABPOIYIKV-GORDUTHDSA-N	-1	0	543.157	5.211	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1[N+](=O)[O-]	ZINC000102975095	555184631	/nfs/dbraw/zinc/18/46/31/555184631.db2.gz	HLVUKMXUETWAEB-GOSISDBHSA-N	-1	0	539.610	5.186	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1[N+](=O)[O-]	ZINC000102975092	555184668	/nfs/dbraw/zinc/18/46/68/555184668.db2.gz	HLVUKMXUETWAEB-SFHVURJKSA-N	-1	0	539.610	5.186	50	5		KKBARM
COc1ccc(-n2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCC(C)C)cc1	ZINC000150432091	571493876	/nfs/dbraw/zinc/49/38/76/571493876.db2.gz	IXSIBGDQNAZSMD-UHFFFAOYSA-N	-1	0	661.659	5.773	50	5		KKBARM
O=C([O-])c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)C(=Cc4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1	ZINC000150484854	571515395	/nfs/dbraw/zinc/51/53/95/571515395.db2.gz	DXCKGMWDEDEVEI-WAWVYTBHSA-N	-1	0	636.642	5.127	50	5		KKBARM
O=c1/c(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000150634731	571524310	/nfs/dbraw/zinc/52/43/10/571524310.db2.gz	FJAOQJFKTPFRKC-JGTYQCAFSA-N	-1	0	641.874	5.191	50	5		KKBARM
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)cc1	ZINC000227058215	572147996	/nfs/dbraw/zinc/14/79/96/572147996.db2.gz	MTYNENLYGAFTQZ-RWSKJCERSA-N	-1	0	623.618	5.663	50	5		KKBARM
Cc1ccc([C@H]2C3C(=O)C[C@@H](c4cccc([N+](=O)[O-])c4)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1	ZINC000001310602	551639679	/nfs/dbraw/zinc/63/96/79/551639679.db2.gz	CZXAPBBBPMLVRH-JRPXNJEYSA-N	-1	0	525.561	6.318	50	5		KKBARM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000003169516	552299067	/nfs/dbraw/zinc/29/90/67/552299067.db2.gz	IQVNCGLZUXASFS-UHFFFAOYSA-N	-1	0	554.588	5.708	50	5		KKBARM
Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000003179180	552300379	/nfs/dbraw/zinc/30/03/79/552300379.db2.gz	CEOLEZHRTRDPOZ-UHFFFAOYSA-N	-1	0	590.643	5.192	50	5		KKBARM
O=c1/c(=C/c2cc(Cl)c([O-])c(Cl)c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000003770316	552415846	/nfs/dbraw/zinc/41/58/46/552415846.db2.gz	YSFQQUPQDIDKDB-IZBTWGKQSA-N	-1	0	550.423	5.239	50	5		KKBARM
O=c1oc2c3ccccc3n(-c3ccccc3)c(=O)c2c([O-])c1Sc1cc(Cl)c(Cl)cc1Cl	ZINC000008384871	552990113	/nfs/dbraw/zinc/99/01/13/552990113.db2.gz	GDWZNJLARDXVEH-UHFFFAOYSA-N	-1	0	516.789	6.914	50	5		KKBARM
O=c1oc2c3ccccc3n(Cc3ccccc3)c(=O)c2c([O-])c1Sc1cc(Cl)c(Cl)cc1Cl	ZINC000008384880	552990158	/nfs/dbraw/zinc/99/01/58/552990158.db2.gz	ZGKIZOPPMBHVER-UHFFFAOYSA-N	-1	0	530.816	6.973	50	5		KKBARM
C[C@@H](c1ccco1)N(C(=O)c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1	ZINC000008686788	553115855	/nfs/dbraw/zinc/11/58/55/553115855.db2.gz	UEEVIRZBHZSJEG-INIZCTEOSA-N	-1	0	526.958	5.445	50	5	aggregator	KKBARM
CCCc1oc2c(cc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OCC	ZINC000008871938	553172001	/nfs/dbraw/zinc/17/20/01/553172001.db2.gz	PSIMCCXYHNUUHK-UHFFFAOYSA-N	-1	0	516.959	6.078	50	5		KKBARM
O=C([O-])c1ccccc1C(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000017466158	553596584	/nfs/dbraw/zinc/59/65/84/553596584.db2.gz	VTJTUNJMDOZWKD-QWJAHGMWSA-N	-1	0	526.505	5.638	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2)cc1	ZINC000033354424	553929789	/nfs/dbraw/zinc/92/97/89/553929789.db2.gz	XYVYTLOGMNLYFY-UHFFFAOYSA-N	-1	0	648.697	6.748	50	5		KKBARM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-]	ZINC000059651328	554418291	/nfs/dbraw/zinc/41/82/91/554418291.db2.gz	FZHPXTOUGUUOLF-UHFFFAOYSA-N	-1	0	549.936	5.177	50	5		KKBARM
O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccc(F)cc1	ZINC000102723357	555020676	/nfs/dbraw/zinc/02/06/76/555020676.db2.gz	RLRJDDSXYFQMMA-UUYOSTAYSA-N	-1	0	568.348	5.692	50	5		KKBARM
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c(Cl)cc2Cl)cc1Cl	ZINC000102935708	555163163	/nfs/dbraw/zinc/16/31/63/555163163.db2.gz	RLJMPJQYSRJZRP-UHFFFAOYSA-N	-1	0	595.244	6.279	50	5		KKBARM
O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000110551207	571431558	/nfs/dbraw/zinc/43/15/58/571431558.db2.gz	MVACBLJAGZFVNS-SFYKDHMMSA-N	-1	0	571.480	5.274	50	5		KKBARM
O=c1/c(=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1	ZINC000150482224	571512985	/nfs/dbraw/zinc/51/29/85/571512985.db2.gz	FJAOQJFKTPFRKC-RWTNITNYSA-N	-1	0	641.874	5.191	50	5		KKBARM
O=C([O-])[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261492082	572110498	/nfs/dbraw/zinc/11/04/98/572110498.db2.gz	LANUQQHKTKGXAE-DEOSSOPVSA-N	-1	0	531.546	5.016	50	5		KKBARM
Nc1c([N+](=O)[O-])c([N-]c2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]	ZINC000101079822	1069769759	/nfs/dbraw/zinc/76/97/59/1069769759.db2.gz	RDGYSDUULHHCJZ-UHFFFAOYSA-N	-1	0	524.129	5.492	50	5		KKBARM
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)c(Cl)cc1Cl	ZINC000001138425	1072889234	/nfs/dbraw/zinc/88/92/34/1072889234.db2.gz	QGBUHENFDOTILT-UHFFFAOYSA-N	-1	0	559.225	6.026	50	5		KKBARM
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)Nc3c([O-])ccc([N+](=O)[O-])c3Cl)cc12	ZINC000002766045	552183497	/nfs/dbraw/zinc/18/34/97/552183497.db2.gz	OFRKTSGBSKTZBJ-UHFFFAOYSA-N	-1	0	508.987	5.700	50	5		KKBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2c(Cl)cccc2Cl)c1	ZINC000003225867	552312603	/nfs/dbraw/zinc/31/26/03/552312603.db2.gz	JLWUJDJUXVWAJY-UHFFFAOYSA-N	-1	0	588.809	5.160	50	5		KKBARM
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)c(Cl)cc2Cl)cc1Cl	ZINC000003229467	552314804	/nfs/dbraw/zinc/31/48/04/552314804.db2.gz	XORIOUNMZMYZFJ-UHFFFAOYSA-N	-1	0	578.789	5.764	50	5		KKBARM
COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)cc1Cl	ZINC000003280145	552335635	/nfs/dbraw/zinc/33/56/35/552335635.db2.gz	RVSVXRWBLHRSIO-UHFFFAOYSA-N	-1	0	589.051	5.750	50	5		KKBARM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1	ZINC000003877592	552421753	/nfs/dbraw/zinc/42/17/53/552421753.db2.gz	GYYWZAPKVMDSCJ-UHFFFAOYSA-N	-1	0	509.565	8.359	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1	ZINC000005941401	552513995	/nfs/dbraw/zinc/51/39/95/552513995.db2.gz	WPQGBFZNQLXRMV-HAVVHWLPSA-N	-1	0	605.028	5.698	50	5		KKBARM
CC(C)(C)[C@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc34)c2C1	ZINC000006142497	552543926	/nfs/dbraw/zinc/54/39/26/552543926.db2.gz	LUFLXRSCTRUMDK-HNNXBMFYSA-N	-1	0	513.015	7.099	50	5		KKBARM
O=C([O-])c1ccccc1-c1c2ccc(=O)c(I)c-2oc2c(I)c(OS(=O)(=O)c3ccc(Br)cc3)ccc21	ZINC000008452153	553062979	/nfs/dbraw/zinc/06/29/79/553062979.db2.gz	CPEVLBAFFKNGKY-UHFFFAOYSA-N	-1	0	803.162	7.002	50	5		KKBARM
COc1cc2nc(-c3cc([N+](=O)[O-])ccc3[O-])n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1OC	ZINC000015659412	553533944	/nfs/dbraw/zinc/53/39/44/553533944.db2.gz	GEOKDTNFWLEJJY-UHFFFAOYSA-N	-1	0	519.598	6.624	50	5		KKBARM
CCOC(=O)c1c2cc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2oc1-c1ccccc1	ZINC000027569507	553834989	/nfs/dbraw/zinc/83/49/89/553834989.db2.gz	KEWCYIBDMMUELQ-UHFFFAOYSA-N	-1	0	500.916	5.639	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000042887623	554297116	/nfs/dbraw/zinc/29/71/16/554297116.db2.gz	JUDGRMABQJKRPW-UWJYYQICSA-N	-1	0	534.660	7.214	50	5		KKBARM
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5c(=O)oc4=O)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000049888852	554326632	/nfs/dbraw/zinc/32/66/32/554326632.db2.gz	BJKHCHNVSUFKBF-JXFKEZNVSA-N	-1	0	564.642	6.380	50	5		KKBARM
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c(O)c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000101077922	554578080	/nfs/dbraw/zinc/57/80/80/554578080.db2.gz	OXZGBKMYWHOOCY-PVMFMXGYSA-N	-1	0	592.696	6.928	50	5		KKBARM
O=[N+]([O-])c1ccc(-c2cccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccc(Br)cc3)c2)cc1	ZINC000101081084	554578981	/nfs/dbraw/zinc/57/89/81/554578981.db2.gz	CJRVYXUHEXUTFU-UHFFFAOYSA-N	-1	0	576.432	6.512	50	5		KKBARM
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1cc(Cl)ccc1Cl	ZINC000102129706	554884429	/nfs/dbraw/zinc/88/44/29/554884429.db2.gz	IEWQNYVJFSOFJK-UHFFFAOYSA-N	-1	0	526.676	6.367	50	5		KKBARM
Cc1ccc(C=C2CCC[C@@H]3C2=NN(C(=O)Cn2[nH][n-]c4c(=O)n(-c5ccc([N+](=O)[O-])cc5)c(=O)c2=4)[C@H]3c2ccc(C)cc2)cc1	ZINC000102435518	554927807	/nfs/dbraw/zinc/92/78/07/554927807.db2.gz	MAJCDONOJJQSSW-IRWCPHNBSA-N	-1	0	617.666	5.328	50	5		KKBARM
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1Cc1ccccc1	ZINC000110551211	571431522	/nfs/dbraw/zinc/43/15/22/571431522.db2.gz	MVACBLJAGZFVNS-YCRNBWNJSA-N	-1	0	571.480	5.274	50	5		KKBARM
COc1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc(O)cc(=O)c23)ccc1OCCc1ccc2c(c1)CCO2	ZINC000524730349	1069829914	/nfs/dbraw/zinc/82/99/14/1069829914.db2.gz	GHRRTTCNWXTGMA-UHFFFAOYSA-N	-1	0	523.545	5.511	50	5		KKBARM
O=c1n(Cc2ccc(Cl)cc2Cl)c2cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc2n1Cc1ccc(Cl)cc1Cl	ZINC000002188204	551788402	/nfs/dbraw/zinc/78/84/02/551788402.db2.gz	NMJOAAWKZAPGTQ-UHFFFAOYSA-N	-1	0	577.229	5.668	50	5		KKBARM
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(=O)c2c([O-])c(Oc3ccc([N+](=O)[O-])cc3)coc-2c1	ZINC000002272775	551805323	/nfs/dbraw/zinc/80/53/23/551805323.db2.gz	SMTKGUBHBPDLJT-RCDICMHDSA-N	-1	0	528.514	5.044	50	5		KKBARM
Cc1c(C(=O)[O-])sc2nc(-c3ccc(C)cc3)nc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)c12	ZINC000003358756	552370352	/nfs/dbraw/zinc/37/03/52/552370352.db2.gz	SEQRWCLTLJWMEX-UHFFFAOYSA-N	-1	0	509.565	5.740	50	5		KKBARM
CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)[C@@H]1c1ccccc1	ZINC000008680025	553112025	/nfs/dbraw/zinc/11/20/25/553112025.db2.gz	OWZAHLFMWUAULW-SQJMNOBHSA-N	-1	0	535.354	5.201	50	5		KKBARM
Cc1oc2c(cc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc23)c1C(=O)OC(C)C	ZINC000008871914	553171756	/nfs/dbraw/zinc/17/17/56/553171756.db2.gz	QMPYKSAFXAYTIH-UHFFFAOYSA-N	-1	0	502.932	5.822	50	5		KKBARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1N1CCCCC1	ZINC000012497113	553381882	/nfs/dbraw/zinc/38/18/82/553381882.db2.gz	CDTQWXQGELKRAY-UHFFFAOYSA-N	-1	0	525.587	5.039	50	5		KKBARM
O=C(c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1c2ccccc2Sc2ccccc21	ZINC000012564517	553396223	/nfs/dbraw/zinc/39/62/23/553396223.db2.gz	PUQBXXAZALMQCN-UHFFFAOYSA-N	-1	0	503.561	5.839	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000097961212	553876006	/nfs/dbraw/zinc/87/60/06/553876006.db2.gz	UZFCGTMTGFFKAQ-QHCPKHFHSA-N	-1	0	589.402	5.408	50	5		KKBARM
O=C([O-])CCCC(=O)N1N=C(c2c(=O)[nH]c3ccccc3c2-c2ccc(Cl)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000097977215	553974867	/nfs/dbraw/zinc/97/48/67/553974867.db2.gz	HXGPUQIRNBRBHR-XMMPIXPASA-N	-1	0	558.978	5.689	50	5		KKBARM
O=C([O-])c1cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)c1	ZINC000100531009	554410810	/nfs/dbraw/zinc/41/08/10/554410810.db2.gz	BZLFSNMILFJYAK-UHFFFAOYSA-N	-1	0	602.471	5.109	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000059844832	554448383	/nfs/dbraw/zinc/44/83/83/554448383.db2.gz	PGMWDMLBQGYSIS-QHCPKHFHSA-N	-1	0	589.402	5.408	50	5		KKBARM
COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCCCC2)ccc1OCC(=O)[O-]	ZINC000101407720	554762405	/nfs/dbraw/zinc/76/24/05/554762405.db2.gz	CGPROIVWDMJMFC-UHFFFAOYSA-N	-1	0	531.565	6.166	50	5		KKBARM
COc1ccc2cc(-c3c4oc5cc(O)ccc5c4nc4c3c([O-])nn4C3CCCCCCC3)c(=O)n(C)c2c1	ZINC000101409917	554763355	/nfs/dbraw/zinc/76/33/55/554763355.db2.gz	DKWURTXDXHMERQ-UHFFFAOYSA-N	-1	0	538.604	6.555	50	5		KKBARM
O=C([O-])CCC(=O)N1N=C(c2c(=O)[nH]c3ccccc3c2-c2ccc(Cl)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000102327669	554912337	/nfs/dbraw/zinc/91/23/37/554912337.db2.gz	LMEQUIJJMOJSMJ-QHCPKHFHSA-N	-1	0	544.951	5.712	50	5		KKBARM
O=C([O-])CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(F)cc1	ZINC000102884036	555112631	/nfs/dbraw/zinc/11/26/31/555112631.db2.gz	BPZSCUTZVAHZRY-SONOPUAISA-N	-1	0	529.524	6.149	50	5		KKBARM
O=C(NCCc1ccc(Cl)cc1Cl)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000102996065	555195504	/nfs/dbraw/zinc/19/55/04/555195504.db2.gz	GLGGLBJGHHUJNU-UHFFFAOYSA-N	-1	0	528.801	5.328	50	5		KKBARM
Cc1cc(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C)n1CCC(C)C	ZINC000103114373	555287003	/nfs/dbraw/zinc/28/70/03/555287003.db2.gz	WJIPGQFZVBAXSO-UHFFFAOYSA-N	-1	0	541.626	5.208	50	5		KKBARM
COC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C1=O)C[C@H](C(C)(C)C)CC2	ZINC000229926404	572170236	/nfs/dbraw/zinc/17/02/36/572170236.db2.gz	KNSZFXQHZICIMJ-OPZARENCSA-N	-1	0	589.670	5.645	50	5		KKBARM
COc1ccc(C(OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn2c3cc(C)c(C)cc3nc3c(=O)[n-]c(=O)nc2-3)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000239175840	572191863	/nfs/dbraw/zinc/19/18/63/572191863.db2.gz	QSHPQPXSRBUIMD-QWLNCYMBSA-N	-1	0	804.853	5.435	50	5		KKBARM
CCC(C)(C)[C@@H]1CC[C@]2(N3CCOCC3)Oc3cc4ccccc4c([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c3[C@@H]2C1	ZINC000100570132	1069762496	/nfs/dbraw/zinc/76/24/96/1069762496.db2.gz	XHWQZMMOCBYBMU-YNSKKZRUSA-N	-1	0	579.719	6.290	50	5		KKBARM
Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])C2=O)c(C)c1	ZINC000103004632	1070970653	/nfs/dbraw/zinc/97/06/53/1070970653.db2.gz	QWLPUEUUPPTVHX-KOEQRZSOSA-N	-1	0	618.071	5.810	50	5		KKBARM
CC(C)(C)c1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc1	ZINC000001314057	551639987	/nfs/dbraw/zinc/63/99/87/551639987.db2.gz	AYKRXZFQSULRAK-GHRAFVERSA-N	-1	0	567.642	7.307	50	5		KKBARM
O=C(NC([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1	ZINC000001765055	551694903	/nfs/dbraw/zinc/69/49/03/551694903.db2.gz	LPIDYYWYWZKITP-UHFFFAOYSA-N	-1	0	588.895	5.200	50	5		KKBARM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c1	ZINC000003287508	552338401	/nfs/dbraw/zinc/33/84/01/552338401.db2.gz	KOZQHFRTTBEHLY-UHFFFAOYSA-N	-1	0	564.551	5.048	50	5		KKBARM
Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c([O-])n2n1	ZINC000011757857	553340972	/nfs/dbraw/zinc/34/09/72/553340972.db2.gz	BNSPKXXMIDCENZ-SANMLTNESA-N	-1	0	540.649	5.210	50	5		KKBARM
O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000012497380	553381840	/nfs/dbraw/zinc/38/18/40/553381840.db2.gz	RKXWZVXNPDSPNX-UHFFFAOYSA-N	-1	0	514.991	5.292	50	5		KKBARM
O=[N+]([O-])c1ccc(Oc2ccc(OCc3ccccc3)cc2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000013063422	553443559	/nfs/dbraw/zinc/44/35/59/553443559.db2.gz	ZFPPPWCYBZKOQN-UHFFFAOYSA-N	-1	0	510.955	6.420	50	5		KKBARM
O=C([O-])[C@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788137	553637696	/nfs/dbraw/zinc/63/76/96/553637696.db2.gz	OENCMORJQAUAAJ-DEOSSOPVSA-N	-1	0	534.525	5.077	50	5		KKBARM
Cn1ccnc1Sc1ccc(/C=C2\C[C@H](C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)[O-])cc1[N+](=O)[O-]	ZINC000097981443	553994076	/nfs/dbraw/zinc/99/40/76/553994076.db2.gz	KCKLVTIYTVIANC-BIRYMOPTSA-N	-1	0	528.634	6.875	50	5		KKBARM
O=C(CSc1nnc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1)Nc1ccccc1C(F)(F)F	ZINC000100816908	554476965	/nfs/dbraw/zinc/47/69/65/554476965.db2.gz	CKYJFQWKIWQTHY-UHFFFAOYSA-N	-1	0	517.898	5.102	50	5		KKBARM
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000100858302	554493970	/nfs/dbraw/zinc/49/39/70/554493970.db2.gz	UXNGXIUIRFVSKG-UHFFFAOYSA-N	-1	0	601.827	5.595	50	5		KKBARM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2c3ccccc3C(=O)N(c3ccc(C)cc3C)C2=O)cc1	ZINC000103004639	555202785	/nfs/dbraw/zinc/20/27/85/555202785.db2.gz	XAFDGCPWXIDJEP-NLRVBDNBSA-N	-1	0	613.652	5.166	50	5		KKBARM
O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1cccs1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000103083440	555262424	/nfs/dbraw/zinc/26/24/24/555262424.db2.gz	KIGZFOACEYQRLO-ICFOKQHNSA-N	-1	0	527.558	5.195	50	5		KKBARM
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000058568865	562699560	/nfs/dbraw/zinc/69/95/60/562699560.db2.gz	MNCZEEFHIBYYSK-ZSFNYQMMSA-N	-1	0	718.807	6.527	50	5	in-vitro	KKBARM
O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Br)cc1	ZINC000106013543	571410224	/nfs/dbraw/zinc/41/02/24/571410224.db2.gz	VQGSKWNCKIQRPO-ISJGIBHGSA-N	-1	0	594.805	6.322	50	5		KKBARM
O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261492083	572110467	/nfs/dbraw/zinc/11/04/67/572110467.db2.gz	LANUQQHKTKGXAE-XMMPIXPASA-N	-1	0	531.546	5.016	50	5		KKBARM
O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccccc1I	ZINC000229886749	572165105	/nfs/dbraw/zinc/16/51/05/572165105.db2.gz	WCMTWYVEPIEPRK-CCDWMCETSA-N	-1	0	623.428	5.979	50	5		KKBARM
COC(=O)c1c2c(sc1N1C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C1=O)C[C@@H](C(C)(C)C)CC2	ZINC000229926398	572170402	/nfs/dbraw/zinc/17/04/02/572170402.db2.gz	KNSZFXQHZICIMJ-QDGYSGKQSA-N	-1	0	589.670	5.645	50	5		KKBARM
COc1ccc(C(OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn2c3cc(C)c(C)cc3nc3c(=O)[n-]c(=O)nc2-3)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000239175841	572191895	/nfs/dbraw/zinc/19/18/95/572191895.db2.gz	QSHPQPXSRBUIMD-ZHTZQEILSA-N	-1	0	804.853	5.435	50	5		KKBARM
CCOC(=O)c1sc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)c(C(=O)OC)c1C	ZINC000245245686	572218010	/nfs/dbraw/zinc/21/80/10/572218010.db2.gz	FXZOKGRNFKHJRE-JCYYIGJDSA-N	-1	0	715.693	5.207	50	5		KKBARM