smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4c(cc(OC)c(OC)c4OC)c23)cc1O	ZINC000029549351	562030737	/nfs/dbraw/zinc/03/07/37/562030737.db2.gz	WIDPXKJPGQIMKM-UHFFFAOYSA-N	-1	3	543.528	5.473	1	5		KKBFHM
O=[N+]([O-])c1ccc(CSc2nc3c([n-]2)c(Br)c(Br)c(Br)c3Br)cc1	ZINC000036144200	562048249	/nfs/dbraw/zinc/04/82/49/562048249.db2.gz	GKNBNYJJUYGSDD-UHFFFAOYSA-N	-1	3	600.912	6.813	1	5		KKBFHM
CC[C@H]1c2cc3[nH]c4c(c3C)c(=O)c(C(=O)OC)c4c3nc(cc4[nH+]c(cc([nH]2)[C@@H]1C)c(=C(C)[O-])c4C)[C@@H](C)[C@@H]3CCC(=O)NCCS(=O)(=O)[O-]	ZINC000150600353	562847122	/nfs/dbraw/zinc/84/71/22/562847122.db2.gz	YHHUDOINZAAXPN-AFLFEJEXSA-N	-1	3	717.845	5.556	1	5		KKBFHM
COc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1	ZINC000165337561	562850131	/nfs/dbraw/zinc/85/01/31/562850131.db2.gz	JPTFPGHJBJAWQL-UHFFFAOYSA-N	-1	3	826.372	7.996	1	5		KKBFHM
O=c1cc(-c2ccccc2)oc2cc(OCCCCN=c3[nH]c4ccc([N+](=O)[O-])cc4s3)cc([O-])c12	ZINC000473154691	562902235	/nfs/dbraw/zinc/90/22/35/562902235.db2.gz	KJQCZKBUTDSPRO-UHFFFAOYSA-N	-1	3	503.536	5.377	1	5		KKBFHM
O=c1c(Br)cc(Br)c2[n-]c3cc(Br)c(Br)cc3nc1-2	ZINC000653894988	562917282	/nfs/dbraw/zinc/91/72/82/562917282.db2.gz	AFNWOKAEOJCYNR-UHFFFAOYSA-N	-1	3	511.793	5.539	1	5		KKBFHM
COc1cc(OC)c2c([O-])c(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(OC)cc(OC)c4c3O)cc(-c3cccc([N+](=O)[O-])c3)c2c1	ZINC000026645777	561807485	/nfs/dbraw/zinc/80/74/85/561807485.db2.gz	XDJSFLZTRGPBAG-UHFFFAOYSA-N	-1	3	648.624	8.256	1	5		KKBFHM
CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C	ZINC000029246767	562010764	/nfs/dbraw/zinc/01/07/64/562010764.db2.gz	ZPNUDZSOWXKKAU-JOCHJYFZSA-N	-1	3	687.745	5.004	1	5		KKBFHM
O=[N+]([O-])[C@@H]1[C@@H](c2ccc([O-])c(I)c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000043587316	562650049	/nfs/dbraw/zinc/65/00/49/562650049.db2.gz	GEGDURRZLQZHRL-NMNUPHIUSA-N	-1	3	594.247	5.530	1	5		KKBFHM
CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1c3c(cc(=O)c4c([O-])c5ccccc5oc3-4)OC(C)(C)[C@@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O	ZINC000084619421	562745271	/nfs/dbraw/zinc/74/52/71/562745271.db2.gz	UOLYTWHGTVZMLC-WYYHMLNJSA-N	-1	3	688.726	5.563	1	5		KKBFHM
CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1c3c(cc([O-])c4c(=O)c5ccccc5oc43)OC(C)(C)[C@@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O	ZINC000084619421	562745272	/nfs/dbraw/zinc/74/52/72/562745272.db2.gz	UOLYTWHGTVZMLC-WYYHMLNJSA-N	-1	3	688.726	5.563	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Br)c3)cc2[N+](=O)[O-])CC1	ZINC000165246683	562849932	/nfs/dbraw/zinc/84/99/32/562849932.db2.gz	BFQFFDMXXDDCOB-UHFFFAOYSA-N	-1	3	908.316	8.203	1	5		KKBFHM
CN1CC[C@@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1	ZINC000165294580	562850101	/nfs/dbraw/zinc/85/01/01/562850101.db2.gz	PJEZHRAQILPAFD-MGBGTMOVSA-N	-1	3	847.866	8.715	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165311487	562850119	/nfs/dbraw/zinc/85/01/19/562850119.db2.gz	INGVYUGKKHWQHN-UHFFFAOYSA-N	-1	3	863.865	8.093	1	5		KKBFHM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc2c3ccccc3ccc12	ZINC000085594005	565150999	/nfs/dbraw/zinc/15/09/99/565150999.db2.gz	MFSYZAHBKDPSEE-OCAWXEAYSA-N	-1	3	620.702	6.601	1	5	biogenic,in-vitro	KKBFHM
O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000027440970	561860752	/nfs/dbraw/zinc/86/07/52/561860752.db2.gz	BYZNVDZRIPNYSS-HHHXNRCGSA-N	-1	3	521.485	5.170	1	5		KKBFHM
CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C	ZINC000029246773	562010741	/nfs/dbraw/zinc/01/07/41/562010741.db2.gz	ZPNUDZSOWXKKAU-QFIPXVFZSA-N	-1	3	687.745	5.004	1	5		KKBFHM
CC(C)(C)OC(=O)NCc1ccc([N-]c2nnc(-c3ccc(OCC(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c([N+](=O)[O-])c3)o2)cc1	ZINC000049710162	562671564	/nfs/dbraw/zinc/67/15/64/562671564.db2.gz	SQQXERXHFAKOCV-UHFFFAOYSA-N	-1	3	710.588	7.146	1	5		KKBFHM
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)NC(=S)N=C31	ZINC000150540341	562844179	/nfs/dbraw/zinc/84/41/79/562844179.db2.gz	RUGZHXXWBSLLRW-SZPZYZBQSA-N	-1	3	626.636	5.359	1	5		KKBFHM
CNc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1	ZINC000165178321	562849846	/nfs/dbraw/zinc/84/98/46/562849846.db2.gz	GOLVLPLQBUKXNM-UHFFFAOYSA-N	-1	3	825.388	8.029	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1	ZINC000165275750	562850022	/nfs/dbraw/zinc/85/00/22/562850022.db2.gz	GPQCKPDSCZTKAA-UHFFFAOYSA-N	-1	3	830.791	8.640	1	5		KKBFHM
Nc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1	ZINC000165361964	562850136	/nfs/dbraw/zinc/85/01/36/562850136.db2.gz	RVGVURSFDHZITP-UHFFFAOYSA-N	-1	3	811.361	7.569	1	5		KKBFHM
CO[C@@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000208951712	562876836	/nfs/dbraw/zinc/87/68/36/562876836.db2.gz	MQCCJEYZKWZQHU-BKJXMOIUSA-N	-1	3	584.632	5.547	1	5		KKBFHM
COc1cc2c3cc([N-]S(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@@H]1CCCCN1C3	ZINC000473113870	562898859	/nfs/dbraw/zinc/89/88/59/562898859.db2.gz	HRSHFNFGNOBKPJ-FQEVSTJZSA-N	-1	3	502.636	5.722	1	5		KKBFHM
COc1cc2ccnc3c2c(c1[O-])Oc1cc2c(cc1OC)CC[N@+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3	ZINC000255207636	717171053	/nfs/dbraw/zinc/17/10/53/717171053.db2.gz	DTBYELYRIBFWEE-AYAMJOBCSA-N	-1	3	592.648	6.936	1	5		KKBFHM
CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027708338	561879151	/nfs/dbraw/zinc/87/91/51/561879151.db2.gz	ZORHROMCXSOKDR-UHFFFAOYSA-N	-1	3	526.626	5.717	1	5		KKBFHM
CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027708338	561879152	/nfs/dbraw/zinc/87/91/52/561879152.db2.gz	ZORHROMCXSOKDR-UHFFFAOYSA-N	-1	3	526.626	5.717	1	5		KKBFHM
CC/C(C)=C/CCc1c2c(c(O)c3c(=O)c4cc(O)c(CCC=C(C)C)c([O-])c4oc13)C=CC(C)(C)O2	ZINC000095485969	560061905	/nfs/dbraw/zinc/06/19/05/560061905.db2.gz	SJYULZZFRCORPR-WOJGMQOQSA-N	-1	3	504.623	7.435	1	5	biogenic,in-vitro	KKBFHM
COC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1[O-]	ZINC000043587317	562650025	/nfs/dbraw/zinc/65/00/25/562650025.db2.gz	BAKFSTDDYVYPCN-VEXUSMLFSA-N	-1	3	541.402	5.104	1	5		KKBFHM
O=C(N[C@H](CC1CCCCC1)C(=O)N[C@@H]1CCCc2ccccc21)c1ccc([O-])c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000049917662	562693763	/nfs/dbraw/zinc/69/37/63/562693763.db2.gz	HNXPMVTZVVNAOQ-FQLXRVMXSA-N	-1	3	541.648	6.230	1	5		KKBFHM
COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc([O-])c1/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000058590642	562700364	/nfs/dbraw/zinc/70/03/64/562700364.db2.gz	OSSOENIZKROSEF-BXMREXCWSA-N	-1	3	571.670	7.149	1	5		KKBFHM
COc1cc(/C=C/c2cc([O-])c(/C=C/c3ccc([N+](=O)[O-])cc3)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2	ZINC000058592801	562700711	/nfs/dbraw/zinc/70/07/11/562700711.db2.gz	JAOIDOGYNDXSAM-BAUXTBRTSA-N	-1	3	557.643	6.846	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1	ZINC000165271015	562849996	/nfs/dbraw/zinc/84/99/96/562849996.db2.gz	PSGKLZAFCNZUHI-UHFFFAOYSA-N	-1	3	861.893	9.105	1	5		KKBFHM
COc1cc([O-])c(-c2cc3c(cc2O)CCc2c(Cc4ccc(O)cc4)c(O)cc(OC)c2-3)c2ccc3cc(O)ccc3c12	ZINC000085854125	291970900	/nfs/dbraw/zinc/97/09/00/291970900.db2.gz	NVEGZMSJPQXCSE-UHFFFAOYSA-N	-1	3	586.640	7.562	1	5	biogenic,in-vitro	KKBFHM
O=[N+]([O-])c1ncc([N-]C(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1	ZINC000072182898	562732889	/nfs/dbraw/zinc/73/28/89/562732889.db2.gz	ZCTIUWHYYNFRLF-UHFFFAOYSA-N	-1	3	623.520	8.449	1	5		KKBFHM
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4c(O)c(OC)c(OC)cc4c23)cc1OC	ZINC000085994999	562753428	/nfs/dbraw/zinc/75/34/28/562753428.db2.gz	LFQNCICNJDDNST-UHFFFAOYSA-N	-1	3	543.528	5.473	1	5		KKBFHM
COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000095589121	562774838	/nfs/dbraw/zinc/77/48/38/562774838.db2.gz	NYWMFHYHLTVKCG-UHFFFAOYSA-N	-1	3	656.784	6.579	1	5		KKBFHM
COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	ZINC000095589121	562774839	/nfs/dbraw/zinc/77/48/39/562774839.db2.gz	NYWMFHYHLTVKCG-UHFFFAOYSA-N	-1	3	656.784	6.579	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165164942	562849853	/nfs/dbraw/zinc/84/98/53/562849853.db2.gz	SSVWKBPOQJTKBD-UHFFFAOYSA-N	-1	3	847.866	8.859	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3F)cc2[N+](=O)[O-])CC1	ZINC000165224673	562849868	/nfs/dbraw/zinc/84/98/68/562849868.db2.gz	PDRCAMAVQKGGRS-UHFFFAOYSA-N	-1	3	845.438	8.590	1	5		KKBFHM
COc1ccc2c(ccc3c(-c4cc5c(cc4OC)-c4c(cc(O)cc4OC)CC5)c([O-])cc(OC)c23)c1	ZINC000473131827	562900148	/nfs/dbraw/zinc/90/01/48/562900148.db2.gz	PJPNKQNHGYEFTE-UHFFFAOYSA-N	-1	3	508.570	6.871	1	5		KKBFHM
O=C(N[C@H](CC1CCCCC1)C(=O)N[C@H]1CCCc2ccccc21)c1ccc([O-])c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000049917661	562693747	/nfs/dbraw/zinc/69/37/47/562693747.db2.gz	HNXPMVTZVVNAOQ-URLMMPGGSA-N	-1	3	541.648	6.230	1	5		KKBFHM
COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000095588385	562774676	/nfs/dbraw/zinc/77/46/76/562774676.db2.gz	IHJMTJAXZQHBQK-UHFFFAOYSA-N	-1	3	692.894	6.660	1	5		KKBFHM
COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	ZINC000095588385	562774677	/nfs/dbraw/zinc/77/46/77/562774677.db2.gz	IHJMTJAXZQHBQK-UHFFFAOYSA-N	-1	3	692.894	6.660	1	5		KKBFHM
COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c3c([O-])c4c(OC)c5c(c(OC)c4oc-3c(OC)c2=O)OCO5)cc1OC	ZINC000169352649	562863144	/nfs/dbraw/zinc/86/31/44/562863144.db2.gz	XBEXTEAEAPQHDV-FQEVSTJZSA-N	-1	3	618.591	5.318	1	5		KKBFHM
COc1cc(OC)c([C@H](c2ccccc2)c2c([O-])c(OC)c3oc4c(OC)c5c(c(OC)c4c(=O)c3c2O)OCO5)cc1OC	ZINC000169352649	562863145	/nfs/dbraw/zinc/86/31/45/562863145.db2.gz	XBEXTEAEAPQHDV-FQEVSTJZSA-N	-1	3	618.591	5.318	1	5		KKBFHM
COc1cc(OC)c([C@H](c2ccccc2)c2c([O-])c3c(O)c4c(OC)c5c(c(OC)c4oc-3c(OC)c2=O)OCO5)cc1OC	ZINC000169352649	562863146	/nfs/dbraw/zinc/86/31/46/562863146.db2.gz	XBEXTEAEAPQHDV-FQEVSTJZSA-N	-1	3	618.591	5.318	1	5		KKBFHM
COc1cc(C(=O)Oc2cc3c4cc(OC(=O)c5cc(OC)c(O)c(OC)c5)c(=O)c5cccc(c6cccc(c2=O)c63)c54)cc(OC)c1[O-]	ZINC000026655354	561809135	/nfs/dbraw/zinc/80/91/35/561809135.db2.gz	NEYHKIHHOHUKQN-UHFFFAOYSA-N	-1	3	674.614	5.779	1	5		KKBFHM
CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C	ZINC000029239369	562010021	/nfs/dbraw/zinc/01/00/21/562010021.db2.gz	OKBOSVKRKIHTKC-DEOSSOPVSA-N	-1	3	687.745	5.004	1	5		KKBFHM
COC(=O)c1c(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c2c3cc(OC)c([O-])cc3ccn12	ZINC000040564298	562077949	/nfs/dbraw/zinc/07/79/49/562077949.db2.gz	STYLNIJJDVXXNS-UHFFFAOYSA-N	-1	3	513.462	5.744	1	5		KKBFHM
CC(C)(C)OC(=O)NCc1ccc([N-]c2nnc(-c3ccc(OCC(=O)NC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c([N+](=O)[O-])c3)o2)cc1	ZINC000048307364	562662983	/nfs/dbraw/zinc/66/29/83/562662983.db2.gz	CCHWFEKBCAOKME-FIXSFTCYSA-N	-1	3	620.707	5.980	1	5		KKBFHM
CC(C)(C)OC(=O)NCc1ccc([N-]c2nnc(-c3ccc(OCC(=O)NCc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)o2)cc1	ZINC000049723151	562672988	/nfs/dbraw/zinc/67/29/88/562672988.db2.gz	NGTXTUIQIJXFAB-UHFFFAOYSA-N	-1	3	630.702	6.406	1	5		KKBFHM
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4c(O)c(OC)c(OC)cc4c23)cc1O	ZINC000085994997	562753446	/nfs/dbraw/zinc/75/34/46/562753446.db2.gz	PZCRTZSRUGAIBP-UHFFFAOYSA-N	-1	3	529.501	5.170	1	5		KKBFHM
O=C(NC1CC[NH+](CC2CCCCC2)CC1)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096940122	562804882	/nfs/dbraw/zinc/80/48/82/562804882.db2.gz	AUPWYWWGBFAOEI-UHFFFAOYSA-N	-1	3	536.585	5.228	1	5		KKBFHM
CCCCc1nc2ccn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000103197390	562815896	/nfs/dbraw/zinc/81/58/96/562815896.db2.gz	BVNHPGRWXJWPJF-UHFFFAOYSA-N	-1	3	560.618	5.393	1	5		KKBFHM
CCCCc1nc2ccn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000103197390	562815897	/nfs/dbraw/zinc/81/58/97/562815897.db2.gz	BVNHPGRWXJWPJF-UHFFFAOYSA-N	-1	3	560.618	5.393	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1	ZINC000150524451	562843691	/nfs/dbraw/zinc/84/36/91/562843691.db2.gz	ITFHGSGWNBNFCM-DIPNUNPCSA-N	-1	3	855.483	7.651	1	5		KKBFHM
C[C@H](c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1	ZINC000203962478	562874181	/nfs/dbraw/zinc/87/41/81/562874181.db2.gz	SREBAAOBARFNMD-GDLZYMKVSA-N	-1	3	844.818	9.201	1	5		KKBFHM
O=C([N-]c1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cs1)c1ccc([N+](=O)[O-])o1	ZINC000653858695	562915850	/nfs/dbraw/zinc/91/58/50/562915850.db2.gz	RLWFWCKIUFYZRI-UHFFFAOYSA-N	-1	3	502.430	5.835	1	5		KKBFHM
COc1cccc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cccc(OC)c4c3O)c([O-])c12	ZINC000026650445	561808311	/nfs/dbraw/zinc/80/83/11/561808311.db2.gz	OJJIJCJDZZRPER-UHFFFAOYSA-N	-1	3	588.572	8.239	1	5		KKBFHM
O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000027439542	561860615	/nfs/dbraw/zinc/86/06/15/561860615.db2.gz	RSEIEKCQQOZPPH-MHZLTWQESA-N	-1	3	521.485	5.170	1	5		KKBFHM
COC[C@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1N2Cc1ccccc1)C(=O)[N-]C5=O	ZINC000027553995	561868921	/nfs/dbraw/zinc/86/89/21/561868921.db2.gz	PXQOOUNOEKBFMN-CEFDLXJNSA-N	-1	3	584.676	6.228	1	5		KKBFHM
O=[N+]([O-])c1cccc([N-]C(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1	ZINC000072181326	562732685	/nfs/dbraw/zinc/73/26/85/562732685.db2.gz	BXOKDPXEGOZPQG-UHFFFAOYSA-N	-1	3	616.503	8.993	1	5		KKBFHM
Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc([N-]S(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C	ZINC000095556200	562761706	/nfs/dbraw/zinc/76/17/06/562761706.db2.gz	OYOOBXUEPDUQJL-UHFFFAOYSA-N	-1	3	825.436	6.724	1	5		KKBFHM
O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096940110	562804892	/nfs/dbraw/zinc/80/48/92/562804892.db2.gz	WBQGHCXSLMBGDR-UHFFFAOYSA-N	-1	3	536.585	5.370	1	5		KKBFHM
CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccnc(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1	ZINC000165253777	562849943	/nfs/dbraw/zinc/84/99/43/562849943.db2.gz	ZZDPTIKPAGTWTJ-UHFFFAOYSA-N	-1	3	844.435	7.761	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl	ZINC000165318231	562850121	/nfs/dbraw/zinc/85/01/21/562850121.db2.gz	XQZGZOOZKRXZLK-UHFFFAOYSA-N	-1	3	830.791	8.640	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc([N+](=O)[O-])c1	ZINC000165320982	562850123	/nfs/dbraw/zinc/85/01/23/562850123.db2.gz	RSHWKIXZALCTPW-UHFFFAOYSA-N	-1	3	796.346	7.987	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165332132	562850129	/nfs/dbraw/zinc/85/01/29/562850129.db2.gz	QEEKNPQNKYFVPW-UHFFFAOYSA-N	-1	3	861.893	9.105	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1	ZINC000165373959	562850152	/nfs/dbraw/zinc/85/01/52/562850152.db2.gz	AZXAYANTZWHYLK-UHFFFAOYSA-N	-1	3	830.791	8.640	1	5		KKBFHM
O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000027440964	561860733	/nfs/dbraw/zinc/86/07/33/561860733.db2.gz	BYZNVDZRIPNYSS-MHZLTWQESA-N	-1	3	521.485	5.170	1	5		KKBFHM
COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c([O-])c1-c1c(O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2cc1OC	ZINC000072123401	562724690	/nfs/dbraw/zinc/72/46/90/562724690.db2.gz	ZFQBRSSPULXABF-UHFFFAOYSA-N	-1	3	602.548	5.346	1	5		KKBFHM
CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[n-]2)cc1	ZINC000103214424	562816944	/nfs/dbraw/zinc/81/69/44/562816944.db2.gz	IJEBBPAASLZULC-UHFFFAOYSA-N	-1	3	569.651	5.302	1	5		KKBFHM
CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nn[n-]n2)cc1	ZINC000103214424	562816945	/nfs/dbraw/zinc/81/69/45/562816945.db2.gz	IJEBBPAASLZULC-UHFFFAOYSA-N	-1	3	569.651	5.302	1	5		KKBFHM
CN1CC[C@H](Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1	ZINC000164456883	562849629	/nfs/dbraw/zinc/84/96/29/562849629.db2.gz	PJEZHRAQILPAFD-XIFFEERXSA-N	-1	3	847.866	8.715	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1	ZINC000165211526	562849875	/nfs/dbraw/zinc/84/98/75/562849875.db2.gz	PUPRYKVOWVDCIS-UHFFFAOYSA-N	-1	3	859.833	7.936	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Nc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165217181	562849890	/nfs/dbraw/zinc/84/98/90/562849890.db2.gz	RZUZSCVQPYWUGI-UHFFFAOYSA-N	-1	3	860.909	9.056	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(F)cc3)cc2[N+](=O)[O-])CC1	ZINC000165229261	562849899	/nfs/dbraw/zinc/84/98/99/562849899.db2.gz	YAGUDAARBDRLDQ-UHFFFAOYSA-N	-1	3	845.438	8.590	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl	ZINC000165248010	562849946	/nfs/dbraw/zinc/84/99/46/562849946.db2.gz	JHYAFUUOUQVMFQ-UHFFFAOYSA-N	-1	3	859.833	7.936	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3)cc2[N+](=O)[O-])CC1	ZINC000165292088	562850085	/nfs/dbraw/zinc/85/00/85/562850085.db2.gz	SDFDMUACMZSBJA-UHFFFAOYSA-N	-1	3	845.438	8.590	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Br)c3)cc2[N+](=O)[O-])CC1	ZINC000165407329	562850222	/nfs/dbraw/zinc/85/02/22/562850222.db2.gz	DBKAZDQBIPEOGV-UHFFFAOYSA-N	-1	3	906.344	9.214	1	5		KKBFHM
C[N+]1([O-])CCc2cc([O-])c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)CC1=NCCc2cc(c(cc21)O4)O3	ZINC000085991498	291988743	/nfs/dbraw/zinc/98/87/43/291988743.db2.gz	ODCQVSILQKLLGC-LLIHCOLESA-N	-1	3	548.595	6.474	1	5	biogenic,in-vitro	KKBFHM
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000026657224	561809687	/nfs/dbraw/zinc/80/96/87/561809687.db2.gz	MNYXMYICRPOHBY-UHFFFAOYSA-N	-1	3	551.607	5.738	1	5		KKBFHM
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000026657224	561809689	/nfs/dbraw/zinc/80/96/89/561809689.db2.gz	MNYXMYICRPOHBY-UHFFFAOYSA-N	-1	3	551.607	5.738	1	5		KKBFHM
CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000027707081	561878967	/nfs/dbraw/zinc/87/89/67/561878967.db2.gz	AQMXTPXPZOILAR-UHFFFAOYSA-N	-1	3	526.626	5.717	1	5		KKBFHM
CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000027707081	561878968	/nfs/dbraw/zinc/87/89/68/561878968.db2.gz	AQMXTPXPZOILAR-UHFFFAOYSA-N	-1	3	526.626	5.717	1	5		KKBFHM
CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C	ZINC000029242589	562010329	/nfs/dbraw/zinc/01/03/29/562010329.db2.gz	PNEUFCKBRGHZHK-XMMPIXPASA-N	-1	3	687.745	5.004	1	5		KKBFHM
CCCCOc1cc2oc3cc(OCCCC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C	ZINC000040878477	562082483	/nfs/dbraw/zinc/08/24/83/562082483.db2.gz	YJECLZOANRGWIU-UHFFFAOYSA-N	-1	3	522.682	8.036	1	5		KKBFHM
CCCCOc1cc2oc3cc(OCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	ZINC000040878477	562082484	/nfs/dbraw/zinc/08/24/84/562082484.db2.gz	YJECLZOANRGWIU-UHFFFAOYSA-N	-1	3	522.682	8.036	1	5		KKBFHM
COc1cc2c3c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(OC)c(OC)c5ccn4c3c(=O)oc2cc1[O-]	ZINC000085994998	562753434	/nfs/dbraw/zinc/75/34/34/562753434.db2.gz	PWRVNSDJDNLXEO-UHFFFAOYSA-N	-1	3	543.528	5.473	1	5		KKBFHM
Cc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NC3CCN(C)CC3)c([N+](=O)[O-])c2)c1	ZINC000165247074	562849929	/nfs/dbraw/zinc/84/99/29/562849929.db2.gz	TXJZKVMXSRESBL-UHFFFAOYSA-N	-1	3	841.475	8.760	1	5		KKBFHM
COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c6ccc(OC)cc6ccc45)c([O-])cc(OC)c23)c1	ZINC000015274409	291980520	/nfs/dbraw/zinc/98/05/20/291980520.db2.gz	OYYLGWXTPCWTAJ-UHFFFAOYSA-N	-1	3	506.554	7.412	1	5	biogenic,in-vitro	KKBFHM
CCc1c(C)c2cc3nc(cc4nc(c5cc([O-])c6c(C)c(cc1[nH]2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C=O	ZINC000027554672	561869052	/nfs/dbraw/zinc/86/90/52/561869052.db2.gz	SABGEORRQZALFD-JXFKEZNVSA-N	-1	3	550.659	6.472	1	5		KKBFHM
COC(=O)c1c(Br)c(OC)cc([O-])c1CSC[C@@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1	ZINC000027657843	561878305	/nfs/dbraw/zinc/87/83/05/561878305.db2.gz	MRGBDARDZKENAD-QGZVFWFLSA-N	-1	3	639.506	5.056	1	5		KKBFHM
COC(=O)c1c(Br)c(OC)cc([O-])c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1nc(C)no1	ZINC000027657932	561878309	/nfs/dbraw/zinc/87/83/09/561878309.db2.gz	RIXLZRBJGRFRFF-KRWDZBQOSA-N	-1	3	636.506	5.760	1	5		KKBFHM
CCNC(=O)c1ccc(C(c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1	ZINC000028390219	561922061	/nfs/dbraw/zinc/92/20/61/561922061.db2.gz	YHWLBBANJNPHID-PLQXJYEYSA-N	-1	3	515.566	5.265	1	5		KKBFHM
CCCCc1nc2ccn(Cc3ccccc3[N+](=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000029394315	562018206	/nfs/dbraw/zinc/01/82/06/562018206.db2.gz	AQTVBIULRJMSFA-UHFFFAOYSA-N	-1	3	560.618	5.393	1	5		KKBFHM
CCCCc1nc2ccn(Cc3ccccc3[N+](=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000029394315	562018207	/nfs/dbraw/zinc/01/82/07/562018207.db2.gz	AQTVBIULRJMSFA-UHFFFAOYSA-N	-1	3	560.618	5.393	1	5		KKBFHM
Cc1ccc(S(=O)(=O)[N-]c2cc([C@H]3C([N+](=O)[O-])[C@@H](c4ccccc4Br)CCN3Cc3cccnc3)ccc2O)cc1	ZINC000049946978	562695657	/nfs/dbraw/zinc/69/56/57/562695657.db2.gz	YYAOCCAAAXLVBD-TZFWCWEWSA-N	-1	3	637.556	6.035	1	5		KKBFHM
COc1cc2c3c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(OC)c(O)c5ccn4c3c(=O)oc2cc1[O-]	ZINC000085994996	562753431	/nfs/dbraw/zinc/75/34/31/562753431.db2.gz	NTKJJSXQSXRFMC-UHFFFAOYSA-N	-1	3	529.501	5.170	1	5		KKBFHM
CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)[N-]C4=O	ZINC000101250056	562810034	/nfs/dbraw/zinc/81/00/34/562810034.db2.gz	MQCCJEYZKWZQHU-HXDXWOINSA-N	-1	3	584.632	5.547	1	5		KKBFHM
COC[C@@H]1C[C@H](COC)[C@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@@H]1N2Cc1ccccc1)C(=O)[N-]C5=O	ZINC000027553993	561869005	/nfs/dbraw/zinc/86/90/05/561869005.db2.gz	PXQOOUNOEKBFMN-BMWGZYMZSA-N	-1	3	584.676	6.228	1	5		KKBFHM
CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C	ZINC000029242594	562010351	/nfs/dbraw/zinc/01/03/51/562010351.db2.gz	PNEUFCKBRGHZHK-DEOSSOPVSA-N	-1	3	687.745	5.004	1	5		KKBFHM
O=C(NCC1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccc([O-])c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000045338337	562661500	/nfs/dbraw/zinc/66/15/00/562661500.db2.gz	ARNPYBTYJIETML-BLHVWRTFSA-N	-1	3	527.621	5.697	1	5		KKBFHM
O=[N+]([O-])c1ccc(CSc2nc3ccccc3c(SCc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)n2)cc1	ZINC000095602120	562779923	/nfs/dbraw/zinc/77/99/23/562779923.db2.gz	PBJQQKZQPFEFDQ-UHFFFAOYSA-N	-1	3	563.668	6.970	1	5		KKBFHM
O=[N+]([O-])c1ccc(CSc2nc3ccccc3c(SCc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)n2)cc1	ZINC000095602120	562779924	/nfs/dbraw/zinc/77/99/24/562779924.db2.gz	PBJQQKZQPFEFDQ-UHFFFAOYSA-N	-1	3	563.668	6.970	1	5		KKBFHM
CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[n-]2)cc1	ZINC000103214476	562816921	/nfs/dbraw/zinc/81/69/21/562816921.db2.gz	IVHIYOHUWNXHCH-UHFFFAOYSA-N	-1	3	569.651	5.302	1	5		KKBFHM
CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[n-]n2)cc1	ZINC000103214476	562816922	/nfs/dbraw/zinc/81/69/22/562816922.db2.gz	IVHIYOHUWNXHCH-UHFFFAOYSA-N	-1	3	569.651	5.302	1	5		KKBFHM
CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[n-]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C	ZINC000029239361	562009999	/nfs/dbraw/zinc/00/99/99/562009999.db2.gz	OKBOSVKRKIHTKC-XMMPIXPASA-N	-1	3	687.745	5.004	1	5		KKBFHM
Cc1ccccc1Oc1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)[N-]S(=O)(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1	ZINC000165224954	562849896	/nfs/dbraw/zinc/84/98/96/562849896.db2.gz	FFHRCTIMPMTQPK-UHFFFAOYSA-N	-1	3	841.475	8.760	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1	ZINC000165299406	562850111	/nfs/dbraw/zinc/85/01/11/562850111.db2.gz	DKSBZPMDKRHXCD-UHFFFAOYSA-N	-1	3	863.865	8.093	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(I)c3)cc2[N+](=O)[O-])CC1	ZINC000165350285	562850141	/nfs/dbraw/zinc/85/01/41/562850141.db2.gz	JFTHAQPXDYZZNJ-UHFFFAOYSA-N	-1	3	955.316	8.045	1	5		KKBFHM
COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c3c([O-])c4c(OC)c5c(c(OC)c4oc-3c(OC)c2=O)OCO5)cc1OC	ZINC000169352648	562863164	/nfs/dbraw/zinc/86/31/64/562863164.db2.gz	XBEXTEAEAPQHDV-HXUWFJFHSA-N	-1	3	618.591	5.318	1	5		KKBFHM
COc1cc(OC)c([C@@H](c2ccccc2)c2c([O-])c(OC)c3oc4c(OC)c5c(c(OC)c4c(=O)c3c2O)OCO5)cc1OC	ZINC000169352648	562863165	/nfs/dbraw/zinc/86/31/65/562863165.db2.gz	XBEXTEAEAPQHDV-HXUWFJFHSA-N	-1	3	618.591	5.318	1	5		KKBFHM
COc1cc(OC)c([C@@H](c2ccccc2)c2c([O-])c3c(O)c4c(OC)c5c(c(OC)c4oc-3c(OC)c2=O)OCO5)cc1OC	ZINC000169352648	562863166	/nfs/dbraw/zinc/86/31/66/562863166.db2.gz	XBEXTEAEAPQHDV-HXUWFJFHSA-N	-1	3	618.591	5.318	1	5		KKBFHM
COc1c(OCCCCn2ccnc2)cc2oc3cc(OCCCCn4ccnc4)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000206896723	562876600	/nfs/dbraw/zinc/87/66/00/562876600.db2.gz	KTZHMNQHTUWXQW-UHFFFAOYSA-N	-1	3	654.808	7.789	1	5		KKBFHM
COc1c(OCCCCn2ccnc2)cc2oc3cc(OCCCCn4ccnc4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	ZINC000206896723	562876601	/nfs/dbraw/zinc/87/66/01/562876601.db2.gz	KTZHMNQHTUWXQW-UHFFFAOYSA-N	-1	3	654.808	7.789	1	5		KKBFHM
O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000027439549	561860624	/nfs/dbraw/zinc/86/06/24/561860624.db2.gz	RSEIEKCQQOZPPH-HHHXNRCGSA-N	-1	3	521.485	5.170	1	5		KKBFHM
COC[C@@H]1C[C@@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1N2Cc1ccccc1)C(=O)[N-]C5=O	ZINC000027553990	561868785	/nfs/dbraw/zinc/86/87/85/561868785.db2.gz	PXQOOUNOEKBFMN-KWSLKDKXSA-N	-1	3	584.676	6.228	1	5		KKBFHM
CCCCc1nc(Cl)c(C(=O)OCc2cccc(CC[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000049808041	562686534	/nfs/dbraw/zinc/68/65/34/562686534.db2.gz	LPPKMFQANVBNHK-UHFFFAOYSA-N	-1	3	600.079	5.951	1	5		KKBFHM
CCCCc1nc(Cl)c(C(=O)OCc2cccc(CC[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000049808041	562686535	/nfs/dbraw/zinc/68/65/35/562686535.db2.gz	LPPKMFQANVBNHK-UHFFFAOYSA-N	-1	3	600.079	5.951	1	5		KKBFHM
COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000095592292	562775902	/nfs/dbraw/zinc/77/59/02/562775902.db2.gz	QEGYSAHKYKMISC-UHFFFAOYSA-N	-1	3	654.808	7.789	1	5		KKBFHM
COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	ZINC000095592292	562775903	/nfs/dbraw/zinc/77/59/03/562775903.db2.gz	QEGYSAHKYKMISC-UHFFFAOYSA-N	-1	3	654.808	7.789	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3OCc3csc(N)n3)cc2[N+](=O)[O-])CC1	ZINC000165273747	562850005	/nfs/dbraw/zinc/85/00/05/562850005.db2.gz	NYABBLWESZVFFM-UHFFFAOYSA-N	-1	3	863.507	7.277	1	5		KKBFHM
CN(C)c1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)[N-]S(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1	ZINC000165367125	562850156	/nfs/dbraw/zinc/85/01/56/562850156.db2.gz	QOHSEOCCHGUEPD-UHFFFAOYSA-N	-1	3	839.415	8.053	1	5		KKBFHM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Nc3c4ccccc4nc4ccc(Cl)cc43)cc2)cc1	ZINC000653779561	562912038	/nfs/dbraw/zinc/91/20/38/562912038.db2.gz	XRQGCYGXORPVFM-UHFFFAOYSA-N	-1	3	504.955	5.916	1	5		KKBFHM
COc1cc2ccnc3c2c(c1[O-])Oc1cc2c(cc1OC)CC[N+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3	ZINC000053242852	717130577	/nfs/dbraw/zinc/13/05/77/717130577.db2.gz	DTBYELYRIBFWEE-YNJTUNHHSA-N	-1	3	592.648	6.936	1	5		KKBFHM
Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(O[P@](=O)([O-])OCc3ccccc3)ccc1n2C	ZINC000026291892	561780759	/nfs/dbraw/zinc/78/07/59/561780759.db2.gz	ZYEVQWGCWRWQIJ-UHFFFAOYSA-N	-1	3	546.564	5.176	1	5		KKBFHM
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)NC(=S)N=C31	ZINC000150540321	562844165	/nfs/dbraw/zinc/84/41/65/562844165.db2.gz	CLJJIBOHMJACHN-SZPZYZBQSA-N	-1	3	626.636	5.359	1	5		KKBFHM
O=C([N-]S(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1	ZINC000165302367	562850108	/nfs/dbraw/zinc/85/01/08/562850108.db2.gz	CGCOBDOAXOWJOD-UHFFFAOYSA-N	-1	3	859.833	7.936	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165357823	562850144	/nfs/dbraw/zinc/85/01/44/562850144.db2.gz	IRTMVEJJJDZKOR-UHFFFAOYSA-N	-1	3	833.839	8.469	1	5		KKBFHM
CN1CCN(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165402908	562850201	/nfs/dbraw/zinc/85/02/01/562850201.db2.gz	BGOBIOGJWPLDKH-UHFFFAOYSA-N	-1	3	862.881	8.173	1	5		KKBFHM
C[C@@H](c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1	ZINC000203962459	562874225	/nfs/dbraw/zinc/87/42/25/562874225.db2.gz	SREBAAOBARFNMD-LJAQVGFWSA-N	-1	3	844.818	9.201	1	5		KKBFHM
COc1cc(C)cc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(C)cc(OC)c4c3O)c([O-])c12	ZINC000026651409	561808497	/nfs/dbraw/zinc/80/84/97/561808497.db2.gz	UUIPGCTUCDDMJN-UHFFFAOYSA-N	-1	3	616.626	8.856	1	5		KKBFHM
COC[C@@H]1C[C@H](COC)[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)[C@H]1N2Cc1ccccc1)C(=O)[N-]C5=O	ZINC000027553991	561868823	/nfs/dbraw/zinc/86/88/23/561868823.db2.gz	PXQOOUNOEKBFMN-VYKAOAGRSA-N	-1	3	584.676	6.228	1	5		KKBFHM
COC(=O)c1c(Br)c(OC)cc([O-])c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1	ZINC000027706170	561878852	/nfs/dbraw/zinc/87/88/52/561878852.db2.gz	MRGBDARDZKENAD-KRWDZBQOSA-N	-1	3	639.506	5.056	1	5		KKBFHM
O=C(NCC1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1)c1ccc([O-])c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000045338334	562661498	/nfs/dbraw/zinc/66/14/98/562661498.db2.gz	ARNPYBTYJIETML-FEPYILBSSA-N	-1	3	527.621	5.697	1	5		KKBFHM
COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C3)cc([O-])c1/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000058591631	562700520	/nfs/dbraw/zinc/70/05/20/562700520.db2.gz	KOZICTSXHVVSNR-RHPLSQAISA-N	-1	3	587.669	6.120	1	5		KKBFHM
O=[N+]([O-])c1cc([N-]C(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)ccc1F	ZINC000072182888	562732917	/nfs/dbraw/zinc/73/29/17/562732917.db2.gz	SLKMKHFLHDDCRV-UHFFFAOYSA-N	-1	3	634.493	9.132	1	5		KKBFHM
CN1CCC(Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)C5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1	ZINC000165241940	562849940	/nfs/dbraw/zinc/84/99/40/562849940.db2.gz	LQQHVPMJVMWKHR-UHFFFAOYSA-N	-1	3	847.866	8.715	1	5		KKBFHM
COc1cc2c3cc([N-]S(=O)(=O)c4ccccc4)ccc3c3c(c2cc1OC)C[C@H]1CCCCN1C3	ZINC000473113883	562898868	/nfs/dbraw/zinc/89/88/68/562898868.db2.gz	HRSHFNFGNOBKPJ-HXUWFJFHSA-N	-1	3	502.636	5.722	1	5		KKBFHM
COc1cc2ccnc3c2c(c1[O-])Oc1cc2c(cc1OC)CC[N@@+](C)([O-])[C@@H]2Cc1ccc(O)c(c1)Oc1ccc(cc1)C3	ZINC000299811791	717180520	/nfs/dbraw/zinc/18/05/20/717180520.db2.gz	DTBYELYRIBFWEE-ZTUXGFDNSA-N	-1	3	592.648	6.936	1	5		KKBFHM