smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000028638739	561942322	/nfs/dbraw/zinc/94/23/22/561942322.db2.gz	VNWTUOHYSUEDJL-UZIBYKPGSA-N	1	2	704.183	7.318	1	5		KKBFLO
Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Br)cc1	ZINC000040393152	562073988	/nfs/dbraw/zinc/07/39/88/562073988.db2.gz	LGNFVCZRMHOUOL-RUZDIDTESA-N	1	2	504.340	5.788	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938385	562695217	/nfs/dbraw/zinc/69/52/17/562695217.db2.gz	AEZJPJAVMUUMLW-FHPVIJFVSA-N	1	2	691.829	7.246	1	5		KKBFLO
Cc1ccc2[nH+]c3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@H]4ON3[C@H](C(N)=O)c3ccccc3)c2c1	ZINC000082170421	562741458	/nfs/dbraw/zinc/74/14/58/562741458.db2.gz	PNFNACFQVJUTPG-ZXYZSCNASA-N	1	2	655.936	6.185	1	5		KKBFLO
O=C(CSc1c2ccccc2nc2ccccc21)Nc1ccccc1-c1ccccc1NC(=O)CSc1c2ccccc2[nH+]c2ccccc21	ZINC000082195293	562742724	/nfs/dbraw/zinc/74/27/24/562742724.db2.gz	BETMAJSQMCNPGI-UHFFFAOYSA-N	1	2	686.862	10.218	1	5		KKBFLO
CCN(CC)C(=O)[C@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12	ZINC000103174776	562814995	/nfs/dbraw/zinc/81/49/95/562814995.db2.gz	QRVNAPDGSFPNQU-HXUWFJFHSA-N	1	2	608.371	6.377	1	5		KKBFLO
CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12	ZINC000103174776	562814996	/nfs/dbraw/zinc/81/49/96/562814996.db2.gz	QRVNAPDGSFPNQU-HXUWFJFHSA-N	1	2	608.371	6.377	1	5		KKBFLO
COc1ccc([C@@H](c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529472	561934151	/nfs/dbraw/zinc/93/41/51/561934151.db2.gz	SBEGDLREJOJLEK-WJVKJDHCSA-N	1	2	533.668	6.254	1	5		KKBFLO
COc1cc2c(-c3ccc(-c4ccccc4)cc3)cc3c4ccc5c(c4c[n+](C)c3c2cc1OC)OCO5	ZINC000095560531	562763060	/nfs/dbraw/zinc/76/30/60/562763060.db2.gz	XFLIXWBOAYSTSP-UHFFFAOYSA-N	1	2	500.574	7.051	1	5		KKBFLO
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c2nonc21)[C@@H]3C	ZINC000095612627	562785677	/nfs/dbraw/zinc/78/56/77/562785677.db2.gz	NJFXWTJPKREUDT-SVEHJYQDSA-N	1	2	795.945	9.362	1	5		KKBFLO
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)NCCN1C(=O)C=CC1=O)[C@@H]3C	ZINC000473117361	562899208	/nfs/dbraw/zinc/89/92/08/562899208.db2.gz	YVWOJLBBDBZXDW-QODGQEPBSA-N	1	2	714.823	5.885	1	5		KKBFLO
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)[nH+]c2c3ccccc3ccc12	ZINC000085594005	565150992	/nfs/dbraw/zinc/15/09/92/565150992.db2.gz	MFSYZAHBKDPSEE-OCAWXEAYSA-N	1	2	620.702	6.601	1	5	biogenic,in-vitro	KKBFLO
O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])/C=[NH+]\CCCCCCCC/N=C\2	ZINC000005582539	561697185	/nfs/dbraw/zinc/69/71/85/561697185.db2.gz	IWIFMCOZNOOFIW-RLVGRCEOSA-N	1	2	545.596	6.248	1	5		KKBFLO
COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)[N@H+](Cc1ccc(OCc2ccccc2)cc1)Cc1cccc([N+](=O)[O-])c1	ZINC000026144298	561767043	/nfs/dbraw/zinc/76/70/43/561767043.db2.gz	FEEHJOCRGIBGCJ-PMERELPUSA-N	1	2	591.705	6.413	1	5		KKBFLO
COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)[N@@H+](Cc1ccc(OCc2ccccc2)cc1)Cc1cccc([N+](=O)[O-])c1	ZINC000026144298	561767044	/nfs/dbraw/zinc/76/70/44/561767044.db2.gz	FEEHJOCRGIBGCJ-PMERELPUSA-N	1	2	591.705	6.413	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3cccnc3)c2)[C@H]1[N+](=O)[O-]	ZINC000053188808	562696430	/nfs/dbraw/zinc/69/64/30/562696430.db2.gz	RTOBCAPDDUIDHG-XTHXZNCLSA-N	1	2	523.637	5.733	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3cccnc3)c2)[C@H]1[N+](=O)[O-]	ZINC000053188808	562696431	/nfs/dbraw/zinc/69/64/31/562696431.db2.gz	RTOBCAPDDUIDHG-XTHXZNCLSA-N	1	2	523.637	5.733	1	5		KKBFLO
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)c(C(=O)c2ccccc2)c1	ZINC000095542156	562756541	/nfs/dbraw/zinc/75/65/41/562756541.db2.gz	MLAAUWCHQDQDLV-QIDPBMOUSA-N	1	2	745.836	8.235	1	5		KKBFLO
C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=Cc2ccccc2N1C)c(C)c3CC	ZINC000377841311	562896274	/nfs/dbraw/zinc/89/62/74/562896274.db2.gz	KYZFJDYMNYRNJC-PBJDSFMRSA-N	1	2	748.884	5.571	1	5		KKBFLO
COc1cc2cc[nH+]c3c2c(c1O)Oc1cc2c(cc1OC)CC[N@+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3	ZINC000255207636	717171050	/nfs/dbraw/zinc/17/10/50/717171050.db2.gz	DTBYELYRIBFWEE-AYAMJOBCSA-N	1	2	592.648	6.936	1	5		KKBFLO
CCNc1cc2[nH+]cnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1[N+](=O)[O-]	ZINC000013528664	561717380	/nfs/dbraw/zinc/71/73/80/561717380.db2.gz	YUNJGRGJSUPMCE-UHFFFAOYSA-N	1	2	513.558	5.116	1	5		KKBFLO
COc1ccc([C@H](c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529474	561934162	/nfs/dbraw/zinc/93/41/62/561934162.db2.gz	SBEGDLREJOJLEK-JADSYQMUSA-N	1	2	533.668	6.254	1	5		KKBFLO
COc1ccc(CNC(=O)c2c[nH+]c3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1	ZINC000049605369	562665822	/nfs/dbraw/zinc/66/58/22/562665822.db2.gz	AVAXTYAVJSNACV-UHFFFAOYSA-N	1	2	598.015	6.437	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938388	562695215	/nfs/dbraw/zinc/69/52/15/562695215.db2.gz	VLFYTNAHXQPFMC-WNJJXGMVSA-N	1	2	733.093	7.302	1	5		KKBFLO
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](Cc3ccccc3)CC2)c(C(=O)c2ccccc2)c1	ZINC000095542157	562756552	/nfs/dbraw/zinc/75/65/52/562756552.db2.gz	MLAAUWCHQDQDLV-JRILOACGSA-N	1	2	745.836	8.235	1	5		KKBFLO
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(CNc2[nH+]cnc3c2cnn3CCc2ccccc2)c1	ZINC000103253451	562820501	/nfs/dbraw/zinc/82/05/01/562820501.db2.gz	BITRDQCOADOTMN-UHFFFAOYSA-N	1	2	508.542	5.233	1	5		KKBFLO
CC[C@@]12C=CC[N@H+]3CCc4c5ccccc5n(c4[C@@H]31)[C@@H](c1ccc3c(c1)[C@@]14CC[N@+]5([O-])CC=C[C@@]6(C[C@@H](C(=O)OC)[C@]1(N3)[C@H]6C)[C@@H]45)C2	ZINC000255260330	717171708	/nfs/dbraw/zinc/17/17/08/717171708.db2.gz	PZWIMIHBVUSBTP-IMGMUUERSA-N	1	2	628.817	6.388	1	5		KKBFLO
CC[C@@]12C=CC[N@@H+]3CCc4c5ccccc5n(c4[C@@H]31)[C@@H](c1ccc3c(c1)[C@@]14CC[N@+]5([O-])CC=C[C@@]6(C[C@@H](C(=O)OC)[C@]1(N3)[C@H]6C)[C@@H]45)C2	ZINC000255260330	717171709	/nfs/dbraw/zinc/17/17/09/717171709.db2.gz	PZWIMIHBVUSBTP-IMGMUUERSA-N	1	2	628.817	6.388	1	5		KKBFLO
COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1	ZINC000027519722	561863121	/nfs/dbraw/zinc/86/31/21/561863121.db2.gz	VHRHEGSDFCFAHP-NDEPHWFRSA-N	1	2	573.675	5.143	1	5		KKBFLO
C[NH+]1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1	ZINC000028637981	561941968	/nfs/dbraw/zinc/94/19/68/561941968.db2.gz	DUAAIGCHPGNKKS-RSDDLHSRSA-N	1	2	669.738	6.665	1	5		KKBFLO
CC[NH+]1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1	ZINC000028638186	561942047	/nfs/dbraw/zinc/94/20/47/561942047.db2.gz	AQUIPSLQYBGNRM-IEPIZHBOSA-N	1	2	683.765	7.055	1	5		KKBFLO
Cn1c[nH+]cc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C(=O)OC(C)(C)C)cc1	ZINC000040873429	562081802	/nfs/dbraw/zinc/08/18/02/562081802.db2.gz	VUVCBBFCFAFDDQ-SSEXGKCCSA-N	1	2	525.561	5.981	1	5		KKBFLO
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3cc[nH+]c4ccc([N+](=O)[O-])cc34)c2)cc1	ZINC000049680309	562669196	/nfs/dbraw/zinc/66/91/96/562669196.db2.gz	CWMPJFRIKZETON-UHFFFAOYSA-N	1	2	535.608	7.322	1	5	in-vitro	KKBFLO
COc1cc2ncc3c(N)[nH+]c(-c4cncc(Nc5ccccc5OCc5ccccc5)c4)cc3c2cc1OC	ZINC000049694525	562669465	/nfs/dbraw/zinc/66/94/65/562669465.db2.gz	ILENCXKPKNYBOS-UHFFFAOYSA-N	1	2	529.600	6.767	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccn3)c2)[C@H]1[N+](=O)[O-]	ZINC000053188889	562696401	/nfs/dbraw/zinc/69/64/01/562696401.db2.gz	DWENWZDHCIOXEV-XTHXZNCLSA-N	1	2	523.637	5.733	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccn3)c2)[C@H]1[N+](=O)[O-]	ZINC000053188889	562696402	/nfs/dbraw/zinc/69/64/02/562696402.db2.gz	DWENWZDHCIOXEV-XTHXZNCLSA-N	1	2	523.637	5.733	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccc3)c2)[C@H]1[N+](=O)[O-]	ZINC000053188985	562696415	/nfs/dbraw/zinc/69/64/15/562696415.db2.gz	SEVYIMOAKYBWJS-YXQUNVLPSA-N	1	2	522.649	6.338	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccc3)c2)[C@H]1[N+](=O)[O-]	ZINC000053188985	562696416	/nfs/dbraw/zinc/69/64/16/562696416.db2.gz	SEVYIMOAKYBWJS-YXQUNVLPSA-N	1	2	522.649	6.338	1	5		KKBFLO
O=[N+]([O-])c1ccc2[nH]c(-c3ccc4[nH+]c(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)nc2c1	ZINC000071330233	562719141	/nfs/dbraw/zinc/71/91/41/562719141.db2.gz	WYRZOPDYJSTXKI-UHFFFAOYSA-N	1	2	594.404	7.646	1	5		KKBFLO
CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C(C)C)CC2)cc1	ZINC000095560574	562763055	/nfs/dbraw/zinc/76/30/55/562763055.db2.gz	HDUFNCWFVWHJPJ-HKBQPEDESA-O	1	2	622.186	5.611	1	5		KKBFLO
CCc1c(C)c2cc3[nH+]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=CCc1ccc2ccccc2n1	ZINC000299866397	562894627	/nfs/dbraw/zinc/89/46/27/562894627.db2.gz	OUQVAXWYSOKRRP-DESHNATKSA-N	1	2	675.833	9.378	1	5		KKBFLO
CC(C)C1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1	ZINC000653764428	562911538	/nfs/dbraw/zinc/91/15/38/562911538.db2.gz	DWRWDNAZARCARH-MHZLTWQESA-N	1	2	626.475	5.413	1	5		KKBFLO
COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[N+]1(C)[O-])Oc1c(OC)cc3c(c1O4)[C@H](C2)[N@H+](C)CC3	ZINC000238751532	717162647	/nfs/dbraw/zinc/16/26/47/717162647.db2.gz	PLZRAHUTCAHJKH-FMNPBKIESA-N	1	2	592.692	6.844	1	5		KKBFLO
COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[N+]1(C)[O-])Oc1c(OC)cc3c(c1O4)[C@H](C2)[N@@H+](C)CC3	ZINC000238751532	717162649	/nfs/dbraw/zinc/16/26/49/717162649.db2.gz	PLZRAHUTCAHJKH-FMNPBKIESA-N	1	2	592.692	6.844	1	5		KKBFLO
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CC[NH+](CCO)CC2)c(C(=O)c2ccccc2)c1	ZINC000028638582	561942329	/nfs/dbraw/zinc/94/23/29/561942329.db2.gz	VVHZTWMJYJIODF-FRPUQLTBSA-N	1	2	699.764	6.027	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccncc3)c2)[C@H]1[N+](=O)[O-]	ZINC000053007187	562696050	/nfs/dbraw/zinc/69/60/50/562696050.db2.gz	LQIJUXYNPLIBRQ-XTHXZNCLSA-N	1	2	523.637	5.733	1	5		KKBFLO
CCc1ccccc1[C@@H]1CC[N@@H+](Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccncc3)c2)[C@H]1[N+](=O)[O-]	ZINC000053007187	562696051	/nfs/dbraw/zinc/69/60/51/562696051.db2.gz	LQIJUXYNPLIBRQ-XTHXZNCLSA-N	1	2	523.637	5.733	1	5		KKBFLO
Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CC[NH+](Cc4ccc(S(C)(=O)=O)cc4)CC3)c2)c(C)c1	ZINC000103230426	562818186	/nfs/dbraw/zinc/81/81/86/562818186.db2.gz	NNDAKTBKYXTYFI-UHFFFAOYSA-N	1	2	523.655	5.792	1	5		KKBFLO
Oc1cccc(-c2c3ccc(n3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3[nH+]c(c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1	ZINC000150615991	562848804	/nfs/dbraw/zinc/84/88/04/562848804.db2.gz	KSXLETNRCMCRAQ-UHFFFAOYSA-N	1	2	680.764	9.868	1	5	in-man	KKBFLO
CC1(C)CCC(C[NH+]2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)[nH+]c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165241607	562849924	/nfs/dbraw/zinc/84/99/24/562849924.db2.gz	DDXDYVPPATUKQR-UHFFFAOYSA-N	1	2	844.435	7.761	1	5		KKBFLO
Cc1ccc2[nH+]c3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1	ZINC000195413599	562871843	/nfs/dbraw/zinc/87/18/43/562871843.db2.gz	PNFNACFQVJUTPG-MIPYOGIXSA-N	1	2	655.936	6.185	1	5		KKBFLO
C=c1c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(c6c(n2)c1c(=O)n(OC)c6=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4=CC=C1C=Cc2ccccc2N1C)c(C)c3CC	ZINC000377841310	562896301	/nfs/dbraw/zinc/89/63/01/562896301.db2.gz	KYZFJDYMNYRNJC-LUYQXNSSSA-N	1	2	748.884	5.571	1	5		KKBFLO
CCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc([N+](=O)[O-])ccc43)cc2)cc1	ZINC000653771394	562911803	/nfs/dbraw/zinc/91/18/03/562911803.db2.gz	NHRYAUIHXXBSEU-UHFFFAOYSA-N	1	2	505.578	7.448	1	5		KKBFLO
[NH3+][C@@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc([N+](=O)[O-])ccc43)cc2)cc1)C(=O)[O-]	ZINC000026846466	561826546	/nfs/dbraw/zinc/82/65/46/561826546.db2.gz	JRVLBQYHJBYXTO-DEOSSOPVSA-N	1	2	536.548	5.060	1	5		KKBFLO
COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2c[nH+]cn2Cc2cccc([N+](=O)[O-])c2)cc1-c1ccccc1	ZINC000027517637	561861456	/nfs/dbraw/zinc/86/14/56/561861456.db2.gz	WRDJJRLDGHNXER-NDEPHWFRSA-N	1	2	573.675	5.143	1	5		KKBFLO
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C	ZINC000029127951	562000466	/nfs/dbraw/zinc/00/04/66/562000466.db2.gz	IWKYEJKHXKRZIJ-SDHKEVEOSA-N	1	2	606.723	7.016	1	5		KKBFLO
Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C(=O)OC(C)(C)C)cc1	ZINC000040873427	562081706	/nfs/dbraw/zinc/08/17/06/562081706.db2.gz	VUVCBBFCFAFDDQ-PMERELPUSA-N	1	2	525.561	5.981	1	5		KKBFLO
O=C(Nc1ccc(CC(=O)N2CCc3cc(Cl)c(N4CC[NH+](C/C=C/c5ccccc5)CC4)cc32)cc1)Nc1cccc([N+](=O)[O-])c1	ZINC000049917573	562693556	/nfs/dbraw/zinc/69/35/56/562693556.db2.gz	KKZLCGITCSUTHK-VMPITWQZSA-N	1	2	651.167	6.859	1	5		KKBFLO
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+]Cc1ccccc1[N+](=O)[O-])CC2	ZINC000052969519	562696017	/nfs/dbraw/zinc/69/60/17/562696017.db2.gz	LQTSLJRIWRBARN-FQEVSTJZSA-N	1	2	508.596	5.147	1	5		KKBFLO
O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4[nH+]c(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1	ZINC000066252438	562714771	/nfs/dbraw/zinc/71/47/71/562714771.db2.gz	ZYOOLGOQNLCHJW-UHFFFAOYSA-N	1	2	553.376	7.133	1	5		KKBFLO
C[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C[N@H+](Cc2ccc([N+](=O)[O-])cc2)[C@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12	ZINC000095568885	562766997	/nfs/dbraw/zinc/76/69/97/562766997.db2.gz	HRLHOXFUNVQKMN-ZFVSXBJNSA-N	1	2	523.652	7.592	3	5		KKBFLO
C[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)[C@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12	ZINC000095568885	562766998	/nfs/dbraw/zinc/76/69/98/562766998.db2.gz	HRLHOXFUNVQKMN-ZFVSXBJNSA-N	1	2	523.652	7.592	3	5		KKBFLO
CCN(CC)C(=O)[C@@H]1CCC[N@@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12	ZINC000103174773	562815016	/nfs/dbraw/zinc/81/50/16/562815016.db2.gz	QRVNAPDGSFPNQU-FQEVSTJZSA-N	1	2	608.371	6.377	1	5		KKBFLO
CCN(CC)C(=O)[C@@H]1CCC[N@H+]1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12	ZINC000103174773	562815017	/nfs/dbraw/zinc/81/50/17/562815017.db2.gz	QRVNAPDGSFPNQU-FQEVSTJZSA-N	1	2	608.371	6.377	1	5		KKBFLO
COc1ccc(/C=C2\SC(=O)N(Cc3c4ccccc4[nH+]c4ccccc43)C2=O)cc1Br	ZINC000103186643	562815487	/nfs/dbraw/zinc/81/54/87/562815487.db2.gz	AQGDYTXMPLSTTP-QRVIBDJDSA-N	1	2	505.393	6.396	1	5		KKBFLO
O=C([N-]S(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1	ZINC000150524451	562843690	/nfs/dbraw/zinc/84/36/90/562843690.db2.gz	ITFHGSGWNBNFCM-DIPNUNPCSA-N	1	2	855.483	7.651	1	5		KKBFLO
CC(C)C1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=[NH+]1	ZINC000653764427	562911548	/nfs/dbraw/zinc/91/15/48/562911548.db2.gz	DWRWDNAZARCARH-HHHXNRCGSA-N	1	2	626.475	5.413	1	5		KKBFLO
COC[C@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1[N@@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553995	561868917	/nfs/dbraw/zinc/86/89/17/561868917.db2.gz	PXQOOUNOEKBFMN-CEFDLXJNSA-N	1	2	584.676	6.228	1	5		KKBFLO
COC[C@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1[N@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553995	561868919	/nfs/dbraw/zinc/86/89/19/561868919.db2.gz	PXQOOUNOEKBFMN-CEFDLXJNSA-N	1	2	584.676	6.228	1	5		KKBFLO
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CCO)CC2)c(C(=O)c2ccccc2)c1	ZINC000028638585	561942351	/nfs/dbraw/zinc/94/23/51/561942351.db2.gz	VVHZTWMJYJIODF-ZSRYVLJCSA-N	1	2	699.764	6.027	1	5		KKBFLO
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CC[N@@H+]1C	ZINC000085949541	560066278	/nfs/dbraw/zinc/06/62/78/560066278.db2.gz	YSJFSRXIDTYKBR-FMNPBKIESA-N	1	2	592.692	7.264	1	5	biogenic,in-vitro	KKBFLO
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CC[N@H+]1C	ZINC000085949541	560066280	/nfs/dbraw/zinc/06/62/80/560066280.db2.gz	YSJFSRXIDTYKBR-FMNPBKIESA-N	1	2	592.692	7.264	1	5	biogenic,in-vitro	KKBFLO
O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@@H+]32)cc1	ZINC000066259798	562715314	/nfs/dbraw/zinc/71/53/14/562715314.db2.gz	FKYZZNRYHGVKQR-COPCDDAFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@H+]32)cc1	ZINC000066259798	562715315	/nfs/dbraw/zinc/71/53/15/562715315.db2.gz	FKYZZNRYHGVKQR-COPCDDAFSA-N	1	2	511.422	6.805	1	5		KKBFLO
Cc1c(C(=O)NCCC[NH+]2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C	ZINC000095556200	562761705	/nfs/dbraw/zinc/76/17/05/562761705.db2.gz	OYOOBXUEPDUQJL-UHFFFAOYSA-N	1	2	825.436	6.724	1	5		KKBFLO
O=C(Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1)Nc1cccc(C(F)(F)F)c1	ZINC000653779535	562912045	/nfs/dbraw/zinc/91/20/45/562912045.db2.gz	OIDMUPZOFRUPIV-UHFFFAOYSA-N	1	2	517.467	7.125	1	5		KKBFLO
C/C=C1/C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N@@+]5([O-])CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45	ZINC000255196908	717171077	/nfs/dbraw/zinc/17/10/77/717171077.db2.gz	ASMIZSZGIOMPDZ-QWTWIPCSSA-N	1	2	584.764	6.119	1	5		KKBFLO
C/C=C1/C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N@@+]5([O-])CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45	ZINC000255196908	717171080	/nfs/dbraw/zinc/17/10/80/717171080.db2.gz	ASMIZSZGIOMPDZ-QWTWIPCSSA-N	1	2	584.764	6.119	1	5		KKBFLO
COc1ccc([C@H](c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529478	561934221	/nfs/dbraw/zinc/93/42/21/561934221.db2.gz	SBEGDLREJOJLEK-GUZYMRFCSA-N	1	2	533.668	6.254	1	5		KKBFLO
C[NH+]1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000028638735	561942308	/nfs/dbraw/zinc/94/23/08/561942308.db2.gz	VNWTUOHYSUEDJL-FXMCHTCYSA-N	1	2	704.183	7.318	1	5		KKBFLO
O=[N+]([O-])c1cc(-c2csc(NCCc3[nH+]c4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)ccc1Cl	ZINC000059896377	562702496	/nfs/dbraw/zinc/70/24/96/562702496.db2.gz	AAUGFCFQCVTDMG-UHFFFAOYSA-N	1	2	575.522	6.402	3	5		KKBFLO
O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@@H+]32)cc1	ZINC000066259799	562715320	/nfs/dbraw/zinc/71/53/20/562715320.db2.gz	FKYZZNRYHGVKQR-BVYCBKJFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@H+]32)cc1	ZINC000066259799	562715321	/nfs/dbraw/zinc/71/53/21/562715321.db2.gz	FKYZZNRYHGVKQR-BVYCBKJFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4[nH+]c(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)o2)cc1	ZINC000072128882	562726366	/nfs/dbraw/zinc/72/63/66/562726366.db2.gz	NKUCWQMSMZJIOW-UHFFFAOYSA-N	1	2	622.414	7.820	1	5		KKBFLO
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc21	ZINC000095608591	562783595	/nfs/dbraw/zinc/78/35/95/562783595.db2.gz	RMQWKDYPSCQVRW-BHVANESWSA-N	1	2	780.885	5.035	1	5		KKBFLO
C[NH+]1CCN(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1	ZINC000165385888	562850162	/nfs/dbraw/zinc/85/01/62/562850162.db2.gz	DFNUARNZOOSDCG-UHFFFAOYSA-N	1	2	864.853	7.162	1	5		KKBFLO
C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC	ZINC000027525136	561865906	/nfs/dbraw/zinc/86/59/06/561865906.db2.gz	MKJBPNDMVHMFKS-AOMVISBZSA-N	1	2	524.573	6.660	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938389	562695234	/nfs/dbraw/zinc/69/52/34/562695234.db2.gz	VLFYTNAHXQPFMC-GGXMVOPNSA-N	1	2	733.093	7.302	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@H]1CCC[C@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938384	562695245	/nfs/dbraw/zinc/69/52/45/562695245.db2.gz	AEZJPJAVMUUMLW-SHUZPENHSA-N	1	2	691.829	7.246	1	5		KKBFLO
O=C(c1coc2ccccc2c1=O)N1CC[NH+](Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1	ZINC000653802228	562913531	/nfs/dbraw/zinc/91/35/31/562913531.db2.gz	XNLSCCLDBFKPQY-UHFFFAOYSA-N	1	2	576.531	5.622	1	5		KKBFLO
COC(=O)c1cccc(-c2ccc(NCc3c[nH+]cn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1	ZINC000013471849	561714065	/nfs/dbraw/zinc/71/40/65/561714065.db2.gz	UFMVMYNPAOPEML-UHFFFAOYSA-N	1	2	518.573	6.572	1	5		KKBFLO
COc1ccc([C@@H](c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529476	561934202	/nfs/dbraw/zinc/93/42/02/561934202.db2.gz	SBEGDLREJOJLEK-CVYDZTKKSA-N	1	2	533.668	6.254	1	5		KKBFLO
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCCCC2)c(C(=O)c2ccccc2)c1	ZINC000028638160	561941976	/nfs/dbraw/zinc/94/19/76/561941976.db2.gz	KULXKAWVOWZIDC-ANHFOVTBSA-N	1	2	654.723	7.903	1	5		KKBFLO
CC[NH+]1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1	ZINC000028638183	561942121	/nfs/dbraw/zinc/94/21/21/561942121.db2.gz	AQUIPSLQYBGNRM-JYJFGUJBSA-N	1	2	683.765	7.055	1	5		KKBFLO
O=[N+]([O-])c1cc(-c2csc(NCCc3[nH+]c4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)ccc1Cl	ZINC000059895965	562702460	/nfs/dbraw/zinc/70/24/60/562702460.db2.gz	KGICUBVZSXSVTL-UHFFFAOYSA-N	1	2	605.548	6.029	3	5		KKBFLO
CCc1c(C)c2cc3[nH+]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=CCc1ccncc1	ZINC000299855613	562891723	/nfs/dbraw/zinc/89/17/23/562891723.db2.gz	AZSDYPQZIIDPGK-FGCJUNJOSA-N	1	2	625.773	8.225	1	5		KKBFLO
CC=c1c(C)c2cc3nc(c4cc(=O)c5c(=CCc6ccncc6)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)=n-c=5-4)[C@@H](CCC(=O)OC)[C@@H]3C	ZINC000299860852	562893069	/nfs/dbraw/zinc/89/30/69/562893069.db2.gz	HIOASIBBJYGRAN-FFYCHNRZSA-N	1	2	637.784	8.559	1	5		KKBFLO
O=C(c1ccc2ccccc2c1)N1CC[NH+](Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1	ZINC000653802180	562913495	/nfs/dbraw/zinc/91/34/95/562913495.db2.gz	FHZIKJFGQCKXSQ-UHFFFAOYSA-N	1	2	558.560	6.669	1	5		KKBFLO
CCCCc1[nH+]cc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1	ZINC000027201983	561845338	/nfs/dbraw/zinc/84/53/38/561845338.db2.gz	QPRDBRCIEOWKBX-IMRQLAEWSA-N	1	2	573.650	5.574	1	5		KKBFLO
COC[C@@H]1C[C@H](COC)[C@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@H]1[N@@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553993	561869001	/nfs/dbraw/zinc/86/90/01/561869001.db2.gz	PXQOOUNOEKBFMN-BMWGZYMZSA-N	1	2	584.676	6.228	1	5		KKBFLO
COC[C@@H]1C[C@H](COC)[C@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@H]1[N@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553993	561869003	/nfs/dbraw/zinc/86/90/03/561869003.db2.gz	PXQOOUNOEKBFMN-BMWGZYMZSA-N	1	2	584.676	6.228	1	5		KKBFLO
Cn1c[nH+]cc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Br)cc1	ZINC000040393151	562073992	/nfs/dbraw/zinc/07/39/92/562073992.db2.gz	LGNFVCZRMHOUOL-VWLOTQADSA-N	1	2	504.340	5.788	1	5		KKBFLO
COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CC[N@@H+]1C	ZINC000085510100	560074056	/nfs/dbraw/zinc/07/40/56/560074056.db2.gz	YSJFSRXIDTYKBR-FLWINEGJSA-N	1	2	592.692	7.264	1	5	biogenic,in-vitro	KKBFLO
COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CC[N@H+]1C	ZINC000085510100	560074058	/nfs/dbraw/zinc/07/40/58/560074058.db2.gz	YSJFSRXIDTYKBR-FLWINEGJSA-N	1	2	592.692	7.264	1	5	biogenic,in-vitro	KKBFLO
O=C(Nc1ccccc1)N(C[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938383	562695211	/nfs/dbraw/zinc/69/52/11/562695211.db2.gz	AEZJPJAVMUUMLW-HJIQQCSTSA-N	1	2	691.829	7.246	1	5		KKBFLO
O=[N+]([O-])c1cccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@@H+]32)c1	ZINC000066259334	562715242	/nfs/dbraw/zinc/71/52/42/562715242.db2.gz	JEMBGEPGIXWINA-COPCDDAFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1cccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@H+]32)c1	ZINC000066259334	562715243	/nfs/dbraw/zinc/71/52/43/562715243.db2.gz	JEMBGEPGIXWINA-COPCDDAFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H](c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)[C@H]2CCCC[N@@H+]21	ZINC000066259328	562715246	/nfs/dbraw/zinc/71/52/46/562715246.db2.gz	HLFINDRDUOPFOH-COPCDDAFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H](c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)[C@H]2CCCC[N@H+]21	ZINC000066259328	562715247	/nfs/dbraw/zinc/71/52/47/562715247.db2.gz	HLFINDRDUOPFOH-COPCDDAFSA-N	1	2	511.422	6.805	1	5		KKBFLO
Ic1ccc2nc3ccc(=[NH+]c4ccc5c(c4)N(c4ccccc4)c4cc(I)ccc4N5)cc-3n(-c3ccccc3)c2c1	ZINC000377794994	562895928	/nfs/dbraw/zinc/89/59/28/562895928.db2.gz	VQIDRIIUZYVFKR-UHFFFAOYSA-N	1	2	779.423	10.099	1	5		KKBFLO
C=C1[NH2+]C(=C)C(C(=O)OC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026187822	561773011	/nfs/dbraw/zinc/77/30/11/561773011.db2.gz	YTYFONCKNDOXFI-NNVAXZCYSA-N	1	2	646.609	5.769	1	5		KKBFLO
C[N@H+](CCNC(=O)c1cc(Cl)c2c(c1)[nH]c1ccccc1c2=O)CCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12	ZINC000026831662	561823089	/nfs/dbraw/zinc/82/30/89/561823089.db2.gz	ZAGAOLKOAMFCFM-UHFFFAOYSA-N	1	2	628.516	5.074	1	5		KKBFLO
C[N@@H+](CCNC(=O)c1cc(Cl)c2c(c1)[nH]c1ccccc1c2=O)CCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12	ZINC000026831662	561823091	/nfs/dbraw/zinc/82/30/91/561823091.db2.gz	ZAGAOLKOAMFCFM-UHFFFAOYSA-N	1	2	628.516	5.074	1	5		KKBFLO
C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1	ZINC000027524698	561865800	/nfs/dbraw/zinc/86/58/00/561865800.db2.gz	UOMOHJAKYWEQPS-VHLSYNQFSA-N	1	2	524.573	6.660	1	5		KKBFLO
O=[N+]([O-])c1cccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3ccnc(-c5cccc([N+](=O)[O-])c5)c3)C4)ccn2)c1	ZINC000028707581	561950049	/nfs/dbraw/zinc/95/00/49/561950049.db2.gz	NPDBDOCCYYTVIN-HNRBIFIRSA-N	1	2	536.592	5.476	1	5		KKBFLO
O=[N+]([O-])c1cccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3ccnc(-c5cccc([N+](=O)[O-])c5)c3)C4)ccn2)c1	ZINC000028707581	561950051	/nfs/dbraw/zinc/95/00/51/561950051.db2.gz	NPDBDOCCYYTVIN-HNRBIFIRSA-N	1	2	536.592	5.476	1	5		KKBFLO
O=[N+]([O-])c1ccc(-c2c[nH]c(-c3ccc4[nH+]c(-c5c[nH]c6ccc(Br)cc65)c(Nc5ccc(F)cc5)n4c3)n2)cc1	ZINC000071296616	562717610	/nfs/dbraw/zinc/71/76/10/562717610.db2.gz	HJJLROJKRFTYHI-UHFFFAOYSA-N	1	2	608.431	8.093	1	5		KKBFLO
COc1cc2c3c4c1Oc1cc5c(cc1O4)[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[N@H+](C)CC2)[N+](C)([O-])CC5	ZINC000238763646	717163125	/nfs/dbraw/zinc/16/31/25/717163125.db2.gz	ZCQNVVLEUWQPJJ-JWVBLVJJSA-N	1	2	578.665	6.961	1	5		KKBFLO
COc1cc2c3c4c1Oc1cc5c(cc1O4)[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)[N+](C)([O-])CC5	ZINC000238763646	717163127	/nfs/dbraw/zinc/16/31/27/717163127.db2.gz	ZCQNVVLEUWQPJJ-JWVBLVJJSA-N	1	2	578.665	6.961	1	5		KKBFLO
Oc1cc(O)cc(-c2c3ccc(cc4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4[nH+]c(cc5ccc2[nH]5)CC4)n3)c1	ZINC000003991133	561693472	/nfs/dbraw/zinc/69/34/72/561693472.db2.gz	WXEOZKVCUODXOG-UHFFFAOYSA-N	1	2	528.568	6.534	1	5		KKBFLO
Oc1cc(O)cc(-c2c3ccc(cc4[nH+]c(c(-c5cc(O)cc(O)c5)c5ccc(cc6ccc2[nH]6)[nH]5)CC4)n3)c1	ZINC000003991133	561693474	/nfs/dbraw/zinc/69/34/74/561693474.db2.gz	WXEOZKVCUODXOG-UHFFFAOYSA-N	1	2	528.568	6.534	1	5		KKBFLO
[NH3+][C@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc([N+](=O)[O-])ccc43)cc2)cc1)C(=O)[O-]	ZINC000026846473	561826481	/nfs/dbraw/zinc/82/64/81/561826481.db2.gz	JRVLBQYHJBYXTO-XMMPIXPASA-N	1	2	536.548	5.060	1	5		KKBFLO
C[N@H+](Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F)Cc1ccccn1	ZINC000027183401	561842086	/nfs/dbraw/zinc/84/20/86/561842086.db2.gz	HGJJCSUJDANQOP-UHFFFAOYSA-N	1	2	625.657	6.143	1	5		KKBFLO
C[N@@H+](Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F)Cc1ccccn1	ZINC000027183401	561842088	/nfs/dbraw/zinc/84/20/88/561842088.db2.gz	HGJJCSUJDANQOP-UHFFFAOYSA-N	1	2	625.657	6.143	1	5		KKBFLO
C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCc1ccccc1	ZINC000027524697	561865832	/nfs/dbraw/zinc/86/58/32/561865832.db2.gz	UOMOHJAKYWEQPS-AOMVISBZSA-N	1	2	524.573	6.660	1	5		KKBFLO
COC[C@@H]1C[C@@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1[N@@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553990	561868783	/nfs/dbraw/zinc/86/87/83/561868783.db2.gz	PXQOOUNOEKBFMN-KWSLKDKXSA-N	1	2	584.676	6.228	1	5		KKBFLO
COC[C@@H]1C[C@@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1[N@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553990	561868784	/nfs/dbraw/zinc/86/87/84/561868784.db2.gz	PXQOOUNOEKBFMN-KWSLKDKXSA-N	1	2	584.676	6.228	1	5		KKBFLO
O=C(CCn1ccnc1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCn6cc[nH+]c6)cc5)c4[nH]c23)cc1	ZINC000049678329	562668522	/nfs/dbraw/zinc/66/85/22/562668522.db2.gz	LYFWUNSEPOZPPA-UHFFFAOYSA-N	1	2	707.751	5.637	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938390	562695247	/nfs/dbraw/zinc/69/52/47/562695247.db2.gz	VLFYTNAHXQPFMC-LITSAYRRSA-N	1	2	733.093	7.302	1	5		KKBFLO
O=[N+]([O-])c1ccc2[nH]c(-c3ccc4[nH+]c(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)nc2c1	ZINC000066263740	562715526	/nfs/dbraw/zinc/71/55/26/562715526.db2.gz	JDTJGNDYISLTRP-UHFFFAOYSA-N	1	2	525.366	6.959	1	5		KKBFLO
COc1cc2cc[nH+]c3c2c(c1O)Oc1cc2c(cc1OC)CC[N+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3	ZINC000053242852	717130575	/nfs/dbraw/zinc/13/05/75/717130575.db2.gz	DTBYELYRIBFWEE-YNJTUNHHSA-N	1	2	592.648	6.936	1	5		KKBFLO
COc1ccc2[nH+]c(C)cc(N(c3ccc(Br)cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1	ZINC000001507895	561676635	/nfs/dbraw/zinc/67/66/35/561676635.db2.gz	SFRLYBMOORKIPX-UHFFFAOYSA-N	1	2	528.384	5.750	1	5		KKBFLO
CC(C)(C)c1ccc(COC(=O)[C@H](c2ccc3c(c2)OCO3)c2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000026815850	561820272	/nfs/dbraw/zinc/82/02/72/561820272.db2.gz	AMWHTWLJFCHTAT-SSEXGKCCSA-N	1	2	503.598	7.290	1	5		KKBFLO
CC(C)(C)c1ccc(COC(=O)[C@@H](c2ccc3c(c2)OCO3)c2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000026815846	561820299	/nfs/dbraw/zinc/82/02/99/561820299.db2.gz	AMWHTWLJFCHTAT-PMERELPUSA-N	1	2	503.598	7.290	1	5		KKBFLO
C=C1[NH+]=C(c2ccccc2)C(C(=O)OCc2ccccc2)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC	ZINC000027525134	561865877	/nfs/dbraw/zinc/86/58/77/561865877.db2.gz	MKJBPNDMVHMFKS-VHLSYNQFSA-N	1	2	524.573	6.660	1	5		KKBFLO
O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCCCC2)c(C(=O)c2ccccc2)c1	ZINC000028638156	561941938	/nfs/dbraw/zinc/94/19/38/561941938.db2.gz	KULXKAWVOWZIDC-JIHMKJMMSA-N	1	2	654.723	7.903	1	5		KKBFLO
C[NH+]1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1	ZINC000028637978	561941959	/nfs/dbraw/zinc/94/19/59/561941959.db2.gz	DUAAIGCHPGNKKS-SJKIBPRWSA-N	1	2	669.738	6.665	1	5		KKBFLO
COc1cc2ncc3c(N)[nH+]c(-c4cncc(Nc5ccccc5Nc5ccccc5)c4)cc3c2cc1OC	ZINC000045320566	562661037	/nfs/dbraw/zinc/66/10/37/562661037.db2.gz	HFTDPUFJJWAGSQ-UHFFFAOYSA-N	1	2	514.589	6.932	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938386	562695230	/nfs/dbraw/zinc/69/52/30/562695230.db2.gz	AEZJPJAVMUUMLW-LDNVYYCDSA-N	1	2	691.829	7.246	1	5		KKBFLO
O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2[nH+]c3ccccc3n21	ZINC000066259335	562715229	/nfs/dbraw/zinc/71/52/29/562715229.db2.gz	PJOYXBRADKJKEX-UHFFFAOYSA-N	1	2	521.168	6.334	1	5		KKBFLO
O=[N+]([O-])c1ccccc1[C@H]1O[C@@H](c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)[C@H]2CCCC[N@H+]21	ZINC000066259327	562715203	/nfs/dbraw/zinc/71/52/03/562715203.db2.gz	HLFINDRDUOPFOH-BVYCBKJFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccccc1[C@H]1O[C@@H](c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)[C@H]2CCCC[N@@H+]21	ZINC000066259327	562715202	/nfs/dbraw/zinc/71/52/02/562715202.db2.gz	HLFINDRDUOPFOH-BVYCBKJFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1cccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@@H+]32)c1	ZINC000066259333	562715265	/nfs/dbraw/zinc/71/52/65/562715265.db2.gz	JEMBGEPGIXWINA-BVYCBKJFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1cccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)[C@H]3CCCC[N@H+]32)c1	ZINC000066259333	562715266	/nfs/dbraw/zinc/71/52/66/562715266.db2.gz	JEMBGEPGIXWINA-BVYCBKJFSA-N	1	2	511.422	6.805	1	5		KKBFLO
O=[N+]([O-])c1ccc2[nH+]c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(NC3CCCCC3)n2c1	ZINC000072124983	562725159	/nfs/dbraw/zinc/72/51/59/562725159.db2.gz	DOEVMZSRBXSXFD-UHFFFAOYSA-N	1	2	548.643	7.812	1	5		KKBFLO
C[NH+]1CCN(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CC[NH+](CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165402908	562850200	/nfs/dbraw/zinc/85/02/00/562850200.db2.gz	BGOBIOGJWPLDKH-UHFFFAOYSA-N	1	2	862.881	8.173	1	5		KKBFLO
O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000005924969	561700342	/nfs/dbraw/zinc/70/03/42/561700342.db2.gz	VLYIDQKUDBVVJE-UHFFFAOYSA-O	1	2	576.676	5.457	1	5		KKBFLO
C=C1[NH2+]C(=C)C(C(=O)OC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC	ZINC000026189044	561773192	/nfs/dbraw/zinc/77/31/92/561773192.db2.gz	YTYFONCKNDOXFI-RNGNHYPCSA-N	1	2	646.609	5.769	1	5		KKBFLO
COC[C@@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1[N@@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553991	561868820	/nfs/dbraw/zinc/86/88/20/561868820.db2.gz	PXQOOUNOEKBFMN-VYKAOAGRSA-N	1	2	584.676	6.228	1	5		KKBFLO
COC[C@@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1[N@H+]2Cc1ccccc1)C(=O)NC5=O	ZINC000027553991	561868822	/nfs/dbraw/zinc/86/88/22/561868822.db2.gz	PXQOOUNOEKBFMN-VYKAOAGRSA-N	1	2	584.676	6.228	1	5		KKBFLO
O=[N+]([O-])c1cc2c(cc1Cl)nccc2NCCCCNc1cc[nH+]c2cc(Cl)c([N+](=O)[O-])cc12	ZINC000027732400	561881382	/nfs/dbraw/zinc/88/13/82/561881382.db2.gz	KOQHBLFTWJOHCN-UHFFFAOYSA-N	1	2	501.330	6.210	1	5		KKBFLO
O=[N+]([O-])c1ccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@@H+](Cc3ccnc(-c5ccc([N+](=O)[O-])cc5)c3)C4)ccn2)cc1	ZINC000028707578	561950031	/nfs/dbraw/zinc/95/00/31/561950031.db2.gz	FUTLWZGYIXQWAE-HNRBIFIRSA-N	1	2	536.592	5.476	1	5		KKBFLO
O=[N+]([O-])c1ccc(-c2cc(CN3[C@@H]4CC[C@H]3C[N@H+](Cc3ccnc(-c5ccc([N+](=O)[O-])cc5)c3)C4)ccn2)cc1	ZINC000028707578	561950033	/nfs/dbraw/zinc/95/00/33/561950033.db2.gz	FUTLWZGYIXQWAE-HNRBIFIRSA-N	1	2	536.592	5.476	1	5		KKBFLO
O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCC[NH+]2CCOCC2)c1	ZINC000049938387	562695255	/nfs/dbraw/zinc/69/52/55/562695255.db2.gz	VLFYTNAHXQPFMC-UHSQPCAPSA-N	1	2	733.093	7.302	1	5		KKBFLO
O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4[nH+]c(-c5c[nH]c6ccc(Br)cc65)c(Nc5ccc(F)cc5)n4c3)o2)cc1	ZINC000071296666	562717597	/nfs/dbraw/zinc/71/75/97/562717597.db2.gz	SUARBSCGZPUWOI-UHFFFAOYSA-N	1	2	610.403	7.753	1	5		KKBFLO
COc1cccc(OC)c1C[N@@H+]1CCc2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2C1	ZINC000095558799	562762550	/nfs/dbraw/zinc/76/25/50/562762550.db2.gz	UKCHAZKLADRXCM-UHFFFAOYSA-N	1	2	503.595	5.603	1	5		KKBFLO
COc1cccc(OC)c1C[N@H+]1CCc2c3cc(OC)c(OC)cc3c3cc(OC)c(OC)cc3c2C1	ZINC000095558799	562762551	/nfs/dbraw/zinc/76/25/51/562762551.db2.gz	UKCHAZKLADRXCM-UHFFFAOYSA-N	1	2	503.595	5.603	1	5		KKBFLO
CCc1c(C)c2[nH]c1/C=C1\[NH2+]/C(=C\c3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)OC)C(CC)=C1C=O	ZINC000105444204	562825255	/nfs/dbraw/zinc/82/52/55/562825255.db2.gz	SRYLBVVSGTUXQR-YPAVVWTQSA-N	1	2	622.722	6.440	1	5		KKBFLO
CCc1c(C)c2[nH]c1C=C1[NH2+]C(=Cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=NC(=C2)[C@@H](C)[C@@H]3CCC(=O)OC)C(CC)=C1C=O	ZINC000105444204	562825256	/nfs/dbraw/zinc/82/52/56/562825256.db2.gz	SRYLBVVSGTUXQR-YPAVVWTQSA-N	1	2	622.722	6.440	1	5		KKBFLO
COc1cc2cc[nH+]c3c2c(c1O)Oc1cc2c(cc1OC)CC[N@@+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3	ZINC000299811791	717180516	/nfs/dbraw/zinc/18/05/16/717180516.db2.gz	DTBYELYRIBFWEE-ZTUXGFDNSA-N	1	2	592.648	6.936	1	5		KKBFLO