smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(NS(C)(=O)=O)ccc1Nc1c2sc3ccccc3c2nc2ccccc21	ZINC000000575713	562918118	/nfs/dbraw/zinc/91/81/18/562918118.db2.gz	QSPODLXGBQJJBJ-UHFFFAOYSA-N	0	0	449.557	5.726	1	5		IKBFRN
COC(=O)c1c2c3cc4ccccc4c(O)c3n(Cc3ccccc3Cl)c2ccc1O	ZINC000001663323	562924408	/nfs/dbraw/zinc/92/44/08/562924408.db2.gz	YGETYTHHJBEZML-UHFFFAOYSA-N	0	0	431.875	5.847	1	5		IKBFRN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2oc3ccccc3c2nc2ccccc21	ZINC000003775360	562937685	/nfs/dbraw/zinc/93/76/85/562937685.db2.gz	INEDLSYPUJJSPA-UHFFFAOYSA-N	0	0	433.489	5.258	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccc(Cl)cc4)SC3)o2)cc1	ZINC000005807973	562944714	/nfs/dbraw/zinc/94/47/14/562944714.db2.gz	HWLDNESYOWAQGS-UHFFFAOYSA-N	0	0	437.868	5.125	1	5		IKBFRN
CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc32)c(OC)c1	ZINC000006023703	562945929	/nfs/dbraw/zinc/94/59/29/562945929.db2.gz	ZXDDICZULNTFIM-UHFFFAOYSA-N	0	0	436.537	5.077	1	5		IKBFRN
CC(C)=CCC/C(C)=C/CC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	ZINC000014613752	563014659	/nfs/dbraw/zinc/01/46/59/563014659.db2.gz	RBHZFZSVMMGEQW-NIWNRFCXSA-N	0	0	446.543	6.995	1	5		IKBFRN
CC(C)=CCc1c2c(c3oc4c(cc(O)cc4C(C)(C)O)c(=O)c3c1O)C(C)(C)[C@@H](C)O2	ZINC000014693238	563014853	/nfs/dbraw/zinc/01/48/53/563014853.db2.gz	UZFQFSWIIKYKFR-CYBMUJFWSA-N	0	0	438.520	5.152	1	5		IKBFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)cc(Cl)c2)cc1NN1CCCCC1	ZINC000015936807	563018965	/nfs/dbraw/zinc/01/89/65/563018965.db2.gz	UAWFXOWJRYHDJQ-UHFFFAOYSA-N	0	0	427.244	5.415	3	5		IKBFRN
COc1ccc([C@@H](c2ccc(OC[C@H]3CO3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529705	563057375	/nfs/dbraw/zinc/05/73/75/563057375.db2.gz	LMJUEFYURLWRJX-HVNZXBJASA-N	0	0	446.546	6.959	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccncc3)n2)cc1	ZINC000028707507	563062103	/nfs/dbraw/zinc/06/21/03/563062103.db2.gz	LEMMZMUWHCFRKG-LJQANCHMSA-N	0	0	433.518	5.531	1	5		IKBFRN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2c(nc3ccccc31)c1ccccc1n2C	ZINC000028756188	563063406	/nfs/dbraw/zinc/06/34/06/563063406.db2.gz	NGABKONFHXSHDH-UHFFFAOYSA-N	0	0	446.532	5.003	1	5		IKBFRN
COc1ccc(S(=O)(=O)Oc2c3c(Cl)cccc3cc3cccc(Cl)c32)cc1	ZINC000028826868	563066576	/nfs/dbraw/zinc/06/65/76/563066576.db2.gz	WFOXFQNZBJHRNJ-UHFFFAOYSA-N	0	0	433.312	6.076	1	5		IKBFRN
Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(F)cccc1F	ZINC000028862967	563067031	/nfs/dbraw/zinc/06/70/31/563067031.db2.gz	ROYYAVFOWVQQGV-IHVVCDCBSA-N	0	0	443.475	5.222	1	5		IKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@H](C)O3)C=C[C@@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029133023	563075832	/nfs/dbraw/zinc/07/58/32/563075832.db2.gz	NAMSTCATXGNCBK-DJJJIMSYSA-N	0	0	447.443	5.154	1	5		IKBFRN
Cc1cc(Sc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)c(Cl)cc1Cl	ZINC000040393352	563100244	/nfs/dbraw/zinc/10/02/44/563100244.db2.gz	JINVIUCLYGIVOT-UHFFFAOYSA-N	0	0	427.187	6.288	1	5		IKBFRN
CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cccn12	ZINC000040410091	563101648	/nfs/dbraw/zinc/10/16/48/563101648.db2.gz	MWVJCYHKCAVIGS-UHFFFAOYSA-N	0	0	435.311	5.017	1	5		IKBFRN
CC1(C)CC=C[C@]2(C)Oc3c(O)cc4oc5c(oc6cc(O)cc(O)c6c5=O)c4c3C[C@H]12	ZINC000043017814	563116917	/nfs/dbraw/zinc/11/69/17/563116917.db2.gz	WYRBYPPKPYWQQK-NSYGIPOTSA-N	0	0	434.444	5.105	1	5		IKBFRN
Nc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(N)cc5)cc4nc3c2)cc1	ZINC000043063333	563117723	/nfs/dbraw/zinc/11/77/23/563117723.db2.gz	RKNZTOJZJTXKFV-UHFFFAOYSA-N	0	0	447.498	5.057	1	5		IKBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)c1ccccc1	ZINC000045195827	563124474	/nfs/dbraw/zinc/12/44/74/563124474.db2.gz	JHPKILURIHKBMR-UHFFFAOYSA-N	0	0	431.231	5.373	1	5		IKBFRN
Cc1cccc(C)c1[C@@H]1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21	ZINC000045302554	563129511	/nfs/dbraw/zinc/12/95/11/563129511.db2.gz	YVEMDDOMFADDOG-INIZCTEOSA-N	0	0	449.532	5.093	1	5		IKBFRN
Cc1cccc(C)c1[C@H]1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21	ZINC000045302555	563129608	/nfs/dbraw/zinc/12/96/08/563129608.db2.gz	YVEMDDOMFADDOG-MRXNPFEDSA-N	0	0	449.532	5.093	1	5		IKBFRN
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5ccccc5nc34)n2)cc1	ZINC000045349781	563132193	/nfs/dbraw/zinc/13/21/93/563132193.db2.gz	FSRRWWIJTRPPRN-UHFFFAOYSA-N	0	0	448.913	6.087	1	5		IKBFRN
CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)Nc3ccc4cc5ccccc5cc4c3)CS2)cc1	ZINC000045368517	563133245	/nfs/dbraw/zinc/13/32/45/563133245.db2.gz	JJYGZCSMXLMVAX-AZGAKELHSA-N	0	0	441.556	5.294	1	5		IKBFRN
Cc1cc(=O)oc2c3c(ccc12)oc(C(=O)c1ccccc1)c3-c1cccc([N+](=O)[O-])c1	ZINC000045374797	563133608	/nfs/dbraw/zinc/13/36/08/563133608.db2.gz	CEAUXBCHONRDKV-UHFFFAOYSA-N	0	0	425.396	5.654	1	5		IKBFRN
O=C(OCc1ccccc1)c1coc(-c2ccc([N+](=O)[O-])cc2OCc2ccccc2)n1	ZINC000049067471	563137360	/nfs/dbraw/zinc/13/73/60/563137360.db2.gz	XTIHQOVBMBYNPF-UHFFFAOYSA-N	0	0	430.416	5.186	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(C2CCCCC2)cc1	ZINC000049803828	563140149	/nfs/dbraw/zinc/14/01/49/563140149.db2.gz	HOXLYYDYYIXZOP-SANMLTNESA-N	0	0	434.580	7.276	1	5		IKBFRN
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000058497838	563143616	/nfs/dbraw/zinc/14/36/16/563143616.db2.gz	CBUTYIFUBFYRRF-QFVWFKHQSA-N	0	0	433.677	6.724	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1	ZINC000066077273	563157682	/nfs/dbraw/zinc/15/76/82/563157682.db2.gz	NKNJVQISPTVOPC-QGZVFWFLSA-N	0	0	426.687	5.710	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)cn1	ZINC000066078173	563157741	/nfs/dbraw/zinc/15/77/41/563157741.db2.gz	VBBLEJHZYPMDFM-QGZVFWFLSA-N	0	0	428.222	5.334	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)cn1	ZINC000066078157	563157756	/nfs/dbraw/zinc/15/77/56/563157756.db2.gz	OHUPYMKANGSVHV-KRWDZBQOSA-N	0	0	428.222	5.334	1	5		IKBFRN
COC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1	ZINC000066077857	563157781	/nfs/dbraw/zinc/15/77/81/563157781.db2.gz	FHXVUPSSYZRGCU-UHFFFAOYSA-N	0	0	448.519	5.438	1	5		IKBFRN
Cc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	ZINC000066078014	563157789	/nfs/dbraw/zinc/15/77/89/563157789.db2.gz	RQPGKQJPFHBFNP-GOSISDBHSA-N	0	0	440.714	6.018	1	5		IKBFRN
O=c1oc2c(Br)cccc2cc1-c1nc2ccccc2c2nc3ccccc3n21	ZINC000066251954	563160097	/nfs/dbraw/zinc/16/00/97/563160097.db2.gz	ITUOJFXVRXBHJS-UHFFFAOYSA-N	0	0	442.272	5.572	1	5		IKBFRN
O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCCCC4)cc32)c1	ZINC000071296795	563161761	/nfs/dbraw/zinc/16/17/61/563161761.db2.gz	HZFDTRRALNDGFT-UHFFFAOYSA-N	0	0	430.430	5.764	1	5		IKBFRN
CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1	ZINC000071329987	563162345	/nfs/dbraw/zinc/16/23/45/563162345.db2.gz	OISBHIABFQEOHM-QGZVFWFLSA-N	0	0	433.228	6.278	1	5		IKBFRN
O=C1CCN(Cc2ccccc2[N+](=O)[O-])C[C@H]1C(c1ccc(F)cc1)c1ccc(F)cc1	ZINC000072106069	563162974	/nfs/dbraw/zinc/16/29/74/563162974.db2.gz	ZJTHSBJZWIWYJM-JOCHJYFZSA-N	0	0	436.458	5.096	1	5		IKBFRN
Cc1nc2ccccc2c2nc(Oc3ccc(Cl)cc3Cl)n(-c3ccccc3)c(=O)c12	ZINC000073388020	563172757	/nfs/dbraw/zinc/17/27/57/563172757.db2.gz	NABKZBSVLLRLHU-UHFFFAOYSA-N	0	0	448.309	6.341	1	5		IKBFRN
COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1	ZINC000082156735	563173661	/nfs/dbraw/zinc/17/36/61/563173661.db2.gz	YTJJORUJPJMPJQ-UHFFFAOYSA-N	0	0	434.473	5.224	1	5		IKBFRN
c1ccn2c(c1)nc(-c1c3ccccc3cc3ccccc31)c2NC12CC3CC(CC(C3)C1)C2	ZINC000095562452	563182653	/nfs/dbraw/zinc/18/26/53/563182653.db2.gz	FMBHMJYDYVKWNN-UHFFFAOYSA-N	0	0	443.594	7.688	1	5		IKBFRN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1-c1nc2ccccc2s1	ZINC000095585481	563188969	/nfs/dbraw/zinc/18/89/69/563188969.db2.gz	PGDGYDAMKCBQJO-UHFFFAOYSA-N	0	0	439.880	5.786	1	5		IKBFRN
O=c1c(/C=C/[C@H](O)c2ccc([N+](=O)[O-])cc2)coc2cccc(OCC3CCCCC3)c12	ZINC000095594499	563191029	/nfs/dbraw/zinc/19/10/29/563191029.db2.gz	IGKOLOXHZKWTQS-KVDXNUTJSA-N	0	0	435.476	5.407	1	5		IKBFRN
CC(C)Cc1ccc([C@@H](C)C(=O)OCCn2c3ccccc3c(=O)c3ccccc32)cc1	ZINC000095597160	563191795	/nfs/dbraw/zinc/19/17/95/563191795.db2.gz	WJIXCIQBVXTYFE-HXUWFJFHSA-N	0	0	427.544	5.700	1	5		IKBFRN
O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2ccc(-c3ccc4ccccc4c3)cn21	ZINC000096939379	563200065	/nfs/dbraw/zinc/20/00/65/563200065.db2.gz	CSXPOQDZGUXJDA-UHFFFAOYSA-N	0	0	443.484	5.037	1	5		IKBFRN
CC(C)=CCC/C(C)=C/CC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	ZINC000014613751	291396283	/nfs/dbraw/zinc/39/62/83/291396283.db2.gz	RBHZFZSVMMGEQW-QXTIMZJGSA-N	0	0	446.543	6.995	1	5	biogenic,in-vitro	IKBFRN
COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c(O)c1OC)OC(C)(C)C=C4	ZINC000095486189	560061732	/nfs/dbraw/zinc/06/17/32/560061732.db2.gz	CAEVETBYJYICTB-UHFFFAOYSA-N	0	0	438.476	5.068	1	5	biogenic,in-vitro	IKBFRN
CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	ZINC000001646001	562923667	/nfs/dbraw/zinc/92/36/67/562923667.db2.gz	WVDHHQRUEMRVLK-KRWDZBQOSA-N	0	0	443.234	5.734	1	5		IKBFRN
COC(=O)c1c2c3cc4ccccc4cc3n(Cc3cc(OC)cc(OC)c3)c2ccc1O	ZINC000001663321	562924371	/nfs/dbraw/zinc/92/43/71/562924371.db2.gz	DTJLKJQQQMUUPY-UHFFFAOYSA-N	0	0	441.483	5.505	1	5		IKBFRN
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)N(c1ccccc1)C3=O	ZINC000001858280	562924943	/nfs/dbraw/zinc/92/49/43/562924943.db2.gz	ZBZAJZYSWLQWLY-UHFFFAOYSA-N	0	0	429.479	5.777	1	5		IKBFRN
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)N(Cc1ccccc1)C3=O	ZINC000001858283	562925031	/nfs/dbraw/zinc/92/50/31/562925031.db2.gz	LNZSHMAGXSVBIS-UHFFFAOYSA-N	0	0	443.506	5.773	1	5		IKBFRN
O=c1oc2ccc([N+](=O)[O-])cc2c(Nc2ccc3c(c2)Sc2ccccc2O3)c1[N+](=O)[O-]	ZINC000005597012	562944409	/nfs/dbraw/zinc/94/44/09/562944409.db2.gz	FHCDFQRBIOHZAH-UHFFFAOYSA-N	0	0	449.400	5.610	1	5		IKBFRN
c1ccc2c(c1)[nH]c1nc3cc(-c4ccc5nc6c7ccccc7[nH]c6nc5c4)ccc3nc21	ZINC000005924338	562945359	/nfs/dbraw/zinc/94/53/59/562945359.db2.gz	OEXYMCOIPJJMFP-UHFFFAOYSA-N	0	0	436.478	6.509	1	5		IKBFRN
COc1cc2ccc3c4cc(OC)c(OCc5ccccc5)cc4cnc3c2cc1OC	ZINC000013000639	562983878	/nfs/dbraw/zinc/98/38/78/562983878.db2.gz	IOLQBFMPVNSVGA-UHFFFAOYSA-N	0	0	425.484	6.146	1	5		IKBFRN
O=C1NC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1ccc3cc[nH]c3c21	ZINC000013534992	562992368	/nfs/dbraw/zinc/99/23/68/562992368.db2.gz	SRXURAFRZBACMR-UHFFFAOYSA-N	0	0	431.451	5.418	1	5		IKBFRN
COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1	ZINC000013557977	562993556	/nfs/dbraw/zinc/99/35/56/562993556.db2.gz	LMHLFOOYJQZNST-UHFFFAOYSA-N	0	0	447.491	5.406	1	5		IKBFRN
Cc1nc2c(OCc3c(Cl)ccc([N+](=O)[O-])c3Cl)cccn2c1Br	ZINC000013778257	563005974	/nfs/dbraw/zinc/00/59/74/563005974.db2.gz	ORKHSKGMZMXCSI-UHFFFAOYSA-N	0	0	431.073	5.199	1	5		IKBFRN
O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945582	563015331	/nfs/dbraw/zinc/01/53/31/563015331.db2.gz	YCJQPXOFHDMQBR-UHFFFAOYSA-N	0	0	433.389	5.278	1	5		IKBFRN
O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945577	563015346	/nfs/dbraw/zinc/01/53/46/563015346.db2.gz	UHLPVFFCDFISCX-UHFFFAOYSA-N	0	0	444.288	5.021	1	5		IKBFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccc(Cl)c2Cl)cc1NN1CCCCC1	ZINC000015936232	563018725	/nfs/dbraw/zinc/01/87/25/563018725.db2.gz	PDOOULHFSWLNES-UHFFFAOYSA-N	0	0	427.244	5.415	3	5		IKBFRN
COc1cc2c3c(cc4cc(OC)c(OCc5ccccc5)c(OC)c4c3c1)N(C)C2=O	ZINC000027107668	563039969	/nfs/dbraw/zinc/03/99/69/563039969.db2.gz	ZIUAXOYUOGMUFT-UHFFFAOYSA-N	0	0	429.472	5.188	1	5		IKBFRN
C[C@@H](COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1	ZINC000027879624	563047780	/nfs/dbraw/zinc/04/77/80/563047780.db2.gz	LUEBFZCGHIJFKT-HNNXBMFYSA-N	0	0	442.518	5.072	1	5		IKBFRN
COc1ccc([C@H](c2ccc(OC[C@@H]3CO3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529703	563057392	/nfs/dbraw/zinc/05/73/92/563057392.db2.gz	LMJUEFYURLWRJX-MXBOTTGLSA-N	0	0	446.546	6.959	1	5		IKBFRN
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Cl)cc1	ZINC000028646033	563060752	/nfs/dbraw/zinc/06/07/52/563060752.db2.gz	HFKJBFDNRBEEGZ-UHFFFAOYSA-N	0	0	432.310	6.216	1	5		IKBFRN
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Cl)c1	ZINC000028646031	563060807	/nfs/dbraw/zinc/06/08/07/563060807.db2.gz	NTFSUFCAYMABRG-UHFFFAOYSA-N	0	0	432.310	6.216	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccn3)n2)cc1	ZINC000028707540	563062178	/nfs/dbraw/zinc/06/21/78/563062178.db2.gz	SDJMPKBMUQVWLU-IBGZPJMESA-N	0	0	433.518	5.531	1	5		IKBFRN
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000028759544	563063549	/nfs/dbraw/zinc/06/35/49/563063549.db2.gz	AQVOTCCORNBNKJ-OLDARXRGSA-N	0	0	430.633	6.061	1	5		IKBFRN
O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N2CCOCC2)cc1	ZINC000028869252	563067424	/nfs/dbraw/zinc/06/74/24/563067424.db2.gz	YXGMPUBVCPNDPL-UHFFFAOYSA-N	0	0	442.475	5.076	1	5		IKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@H](C)O3)C=C[C@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029133026	563075840	/nfs/dbraw/zinc/07/58/40/563075840.db2.gz	NAMSTCATXGNCBK-ORAYPTAESA-N	0	0	447.443	5.154	1	5		IKBFRN
CC(=O)O[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1cc2c3ccccc3ccc2c2ccccc21	ZINC000029318240	563077682	/nfs/dbraw/zinc/07/76/82/563077682.db2.gz	YPUKDNNTBVXIAL-IZLXSDGUSA-N	0	0	431.491	6.166	1	5		IKBFRN
Cc1ccc([C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@]23SCc2ccccc2C3=O)cc1	ZINC000031909850	563083870	/nfs/dbraw/zinc/08/38/70/563083870.db2.gz	CPVDTFUQEXCLOF-URXFXBBRSA-N	0	0	430.485	5.247	1	5		IKBFRN
Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2[nH]1	ZINC000040395498	563100837	/nfs/dbraw/zinc/10/08/37/563100837.db2.gz	QIDZNFSJMSQUNP-UHFFFAOYSA-N	0	0	441.491	5.299	1	5		IKBFRN
CNC(=O)c1c2c(c(C)c(C(C)=O)c1-c1ccc([N+](=O)[O-])cc1)Sc1ccccc1N2	ZINC000040901495	563111011	/nfs/dbraw/zinc/11/10/11/563111011.db2.gz	QTLLRVNNYOZMKI-UHFFFAOYSA-N	0	0	433.489	5.341	1	5		IKBFRN
CC(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1	ZINC000045290308	563128724	/nfs/dbraw/zinc/12/87/24/563128724.db2.gz	SGKXPEKTYJNBGA-LHHJGKSTSA-N	0	0	442.475	5.624	1	5		IKBFRN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccc(Br)cc1c1ccccc21	ZINC000045319116	563130117	/nfs/dbraw/zinc/13/01/17/563130117.db2.gz	ZBUBIVSOEBZSHJ-UHFFFAOYSA-N	0	0	425.688	7.091	1	5		IKBFRN
COc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(nc5ccccc5c4=O)c32)cc1	ZINC000045392222	563134110	/nfs/dbraw/zinc/13/41/10/563134110.db2.gz	XOWDPKMRFPFHJG-UHFFFAOYSA-N	0	0	430.467	5.134	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1	ZINC000049799647	563139958	/nfs/dbraw/zinc/13/99/58/563139958.db2.gz	LDDUAEIPVYSOPP-HXUWFJFHSA-N	0	0	432.373	6.179	1	5		IKBFRN
Cc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	ZINC000049803126	563140071	/nfs/dbraw/zinc/14/00/71/563140071.db2.gz	IZDODIODWAEILT-OAQYLSRUSA-N	0	0	428.410	6.348	1	5		IKBFRN
O=C(Nc1ccc(Oc2ccc(-c3ncc[nH]3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000049808128	563140262	/nfs/dbraw/zinc/14/02/62/563140262.db2.gz	YOQRLICXWQDVBS-UHFFFAOYSA-N	0	0	449.854	6.075	1	5		IKBFRN
O=C1c2cccc(Cl)c2C(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c(Cl)cccc21	ZINC000064453940	563153563	/nfs/dbraw/zinc/15/35/63/563153563.db2.gz	PVQHURZPVCSKRQ-UHFFFAOYSA-N	0	0	443.242	5.729	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@H](OCc2cc(F)ccc2F)c2ccc(Cl)cc2Cl)cn1	ZINC000066078161	563157744	/nfs/dbraw/zinc/15/77/44/563157744.db2.gz	DCWUIPQSRZUJNL-KRWDZBQOSA-N	0	0	428.222	5.334	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)cn1	ZINC000066078175	563157773	/nfs/dbraw/zinc/15/77/73/563157773.db2.gz	VBBLEJHZYPMDFM-KRWDZBQOSA-N	0	0	428.222	5.334	1	5		IKBFRN
CSc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(Cl)cc1)c1ccc(F)cc1F	ZINC000066097983	563158046	/nfs/dbraw/zinc/15/80/46/563158046.db2.gz	LGLRFLGSLQBCMU-KRWDZBQOSA-N	0	0	439.871	5.403	1	5		IKBFRN
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4cccc(Cl)c4)cc-3oc2c1	ZINC000072122914	563163966	/nfs/dbraw/zinc/16/39/66/563163966.db2.gz	WUUFQFAILWMLIC-NFFVHWSESA-N	0	0	427.935	6.818	1	5		IKBFRN
CCCC[C@H](c1nc2ccccc2[nH]1)N(C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000072138549	563164340	/nfs/dbraw/zinc/16/43/40/563164340.db2.gz	GVHVUJWYHRXYLN-HSZRJFAPSA-N	0	0	428.492	6.049	3	5		IKBFRN
O=[N+]([O-])c1cccc(C2=NN[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)c1	ZINC000073240257	563171274	/nfs/dbraw/zinc/17/12/74/563171274.db2.gz	BEXGYEVZDAACLU-HSZRJFAPSA-N	0	0	427.439	5.025	1	5		IKBFRN
COc1ccccc1Oc1nc2c3ccccc3nc(C)c2c(=O)n1-c1ccc(Cl)cc1	ZINC000082152895	563173448	/nfs/dbraw/zinc/17/34/48/563173448.db2.gz	ABPSVTJSLDCCBP-UHFFFAOYSA-N	0	0	443.890	5.697	1	5		IKBFRN
Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)cc1	ZINC000084691016	563176595	/nfs/dbraw/zinc/17/65/95/563176595.db2.gz	HKZKLXUDMJXMKU-UHFFFAOYSA-N	0	0	436.942	5.009	1	5		IKBFRN
COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000084759348	563179837	/nfs/dbraw/zinc/17/98/37/563179837.db2.gz	LVQGYOAKAHMPNK-SXGWCWSVSA-N	0	0	440.459	5.108	1	5		IKBFRN
Clc1nccn2c1nc(-c1c3ccccc3cc3ccccc31)c2NC1CCCCC1	ZINC000095558317	563181815	/nfs/dbraw/zinc/18/18/15/563181815.db2.gz	MPJUKMLECFUAAO-UHFFFAOYSA-N	0	0	426.951	7.101	1	5		IKBFRN
Cc1cccc(Cl)c1Nc1c(-c2c3ccccc3cc3ccccc32)nc2ccccn21	ZINC000095559283	563181944	/nfs/dbraw/zinc/18/19/44/563181944.db2.gz	CDCBRPXZVGDHMP-UHFFFAOYSA-N	0	0	433.942	8.013	1	5		IKBFRN
COc1ccc2oc3nc4ccccc4c-3c(NCCCNC(=O)Nc3ccccc3)c2c1	ZINC000095573063	563184975	/nfs/dbraw/zinc/18/49/75/563184975.db2.gz	UGZQIWYOOWYFMX-UHFFFAOYSA-N	0	0	440.503	5.718	1	5		IKBFRN
O=C(C[C@@H](c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	ZINC000095593856	563190880	/nfs/dbraw/zinc/19/08/80/563190880.db2.gz	FHZMYDDRXKZFHO-NRFANRHFSA-N	0	0	429.881	5.036	1	5		IKBFRN
COc1ccc(Oc2c(Cl)cnn(Cc3c4ccccc4cc4ccccc43)c2=O)cc1	ZINC000095593930	563190896	/nfs/dbraw/zinc/19/08/96/563190896.db2.gz	FLPSTPONVRFOSK-UHFFFAOYSA-N	0	0	442.902	6.052	1	5		IKBFRN
CC(C)Cc1ccc([C@H](C)C(=O)OCCn2c3ccccc3c(=O)c3ccccc32)cc1	ZINC000095597161	563191810	/nfs/dbraw/zinc/19/18/10/563191810.db2.gz	WJIXCIQBVXTYFE-FQEVSTJZSA-N	0	0	427.544	5.700	1	5		IKBFRN
CN(C)c1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@@H]3[N+](=O)[O-])[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@H]4[C@H]32)cc1	ZINC000096175849	563196264	/nfs/dbraw/zinc/19/62/64/563196264.db2.gz	LMFXDBRFRKVFFT-WMFBHCQNSA-N	0	0	440.628	5.495	1	5		IKBFRN
COc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C)ccc1O	ZINC000096913172	563197874	/nfs/dbraw/zinc/19/78/74/563197874.db2.gz	WAYHIEPUVVZKRH-QYDGOFIISA-N	0	0	435.436	5.152	1	5		IKBFRN
CC1(C)C=Cc2c3oc4oc5c6c(cc(O)c5c(=O)c4c3cc(O)c2O1)OC(C)(C)CC6	ZINC000015217400	291397726	/nfs/dbraw/zinc/39/77/26/291397726.db2.gz	HEJQAGASOIXAKR-UHFFFAOYSA-N	0	0	434.444	5.391	1	5	biogenic,in-vitro	IKBFRN
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2	ZINC000013121874	132345371	/nfs/dbraw/zinc/34/53/71/132345371.db2.gz	MBLWIGYICBFFEW-JOCHJYFZSA-N	0	0	425.448	5.230	1	5		IKBFRN
CC(=O)Oc1c2cc(/C(Cl)=C/c3ccccc3)c([N+](=O)[O-])cc2[nH]c1-c1ccccc1	ZINC000001624788	562923338	/nfs/dbraw/zinc/92/33/38/562923338.db2.gz	FHXDZLTVLKUBSO-NDENLUEZSA-N	0	0	432.863	6.405	1	5		IKBFRN
O=c1c2ccccc2c(=O)c2c1ccc1nc3c4cccc5cc6ccccc6c(c3nc12)c45	ZINC000006003105	562945676	/nfs/dbraw/zinc/94/56/76/562945676.db2.gz	OFLTUWFBLHCGDV-UHFFFAOYSA-N	0	0	434.454	6.145	1	5		IKBFRN
COc1ccccc1[C@@H]1ON=C(c2ccc([N+](=O)[O-])cc2)N1C12CC3CC(CC(C3)C1)C2	ZINC000006006568	562945716	/nfs/dbraw/zinc/94/57/16/562945716.db2.gz	UTOUMURSSRDWDC-JGLGBSSYSA-N	0	0	433.508	5.265	1	5		IKBFRN
CCCC[C@@H](CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1	ZINC000013660889	562999540	/nfs/dbraw/zinc/99/95/40/562999540.db2.gz	RNUVUMIVCMHQOA-CYBMUJFWSA-N	0	0	438.509	6.168	3	5		IKBFRN
Cc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1	ZINC000013660916	562999570	/nfs/dbraw/zinc/99/95/70/562999570.db2.gz	JWNQHRJEUCCYAM-UHFFFAOYSA-N	0	0	430.445	5.573	3	5		IKBFRN
Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000013677558	563000636	/nfs/dbraw/zinc/00/06/36/563000636.db2.gz	JKHDNKSXCVLYMF-UHFFFAOYSA-N	0	0	436.320	5.176	1	5		IKBFRN
Cc1c(C(=O)c2cc3ccccc3c3ccccc23)c2ccccc2n1CCN1CCOCC1	ZINC000013742610	563003505	/nfs/dbraw/zinc/00/35/05/563003505.db2.gz	HBEOCIFXDAROAJ-UHFFFAOYSA-N	0	0	448.566	5.819	1	5		IKBFRN
O=[N+]([O-])c1cc([C@@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)ccc1Cl	ZINC000017249370	563021825	/nfs/dbraw/zinc/02/18/25/563021825.db2.gz	MATVFXPTQKSTKC-RGHJJJJLSA-N	0	0	437.927	5.910	1	5		IKBFRN
COc1ccc(-c2cc(Oc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1	ZINC000026402507	563031901	/nfs/dbraw/zinc/03/19/01/563031901.db2.gz	CPSCTYKMUFSDPS-UHFFFAOYSA-N	0	0	429.432	5.528	1	5		IKBFRN
O=C(OCc1ccccc1)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21	ZINC000026821972	563036919	/nfs/dbraw/zinc/03/69/19/563036919.db2.gz	HWNMJOYXZVLVOL-MHZLTWQESA-N	0	0	447.490	5.992	1	5		IKBFRN
O=C(OCc1ccccc1)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21	ZINC000026821977	563036972	/nfs/dbraw/zinc/03/69/72/563036972.db2.gz	HWNMJOYXZVLVOL-HHHXNRCGSA-N	0	0	447.490	5.992	1	5		IKBFRN
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000026966337	563038326	/nfs/dbraw/zinc/03/83/26/563038326.db2.gz	AQVOTCCORNBNKJ-AGQBTNSPSA-N	0	0	430.633	6.061	1	5		IKBFRN
O=C1CC[C@]2(c3ccc4c(ccc5ccccc54)c3)O[C@@H](COc3ccc(Cl)cc3)CN12	ZINC000027522072	563042850	/nfs/dbraw/zinc/04/28/50/563042850.db2.gz	COAGBVGJUOUQJW-YIXXDRMTSA-N	0	0	443.930	5.899	1	5		IKBFRN
COc1ccc(-n2c(C)nc3c(-c4ccc(Cl)cc4)nc4ccccc4c3c2=O)cc1	ZINC000028646052	563060774	/nfs/dbraw/zinc/06/07/74/563060774.db2.gz	VDIRAKJSZVXYEM-UHFFFAOYSA-N	0	0	427.891	5.571	1	5		IKBFRN
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Cl	ZINC000028646028	563060782	/nfs/dbraw/zinc/06/07/82/563060782.db2.gz	AVBBQLHZYWIOTR-UHFFFAOYSA-N	0	0	432.310	6.216	1	5		IKBFRN
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1	ZINC000028646053	563060809	/nfs/dbraw/zinc/06/08/09/563060809.db2.gz	NAPGKYADETVQRV-UHFFFAOYSA-N	0	0	442.316	5.672	1	5		IKBFRN
Nn1c(=O)c2c3cc(Cl)ccc3nc(-c3ccc(Cl)cc3)c2nc1-c1ccccc1	ZINC000028708398	563062251	/nfs/dbraw/zinc/06/22/51/563062251.db2.gz	BYOROJUBRMOKEZ-UHFFFAOYSA-N	0	0	433.298	5.299	1	5		IKBFRN
Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(F)cccc1F	ZINC000028862965	563067054	/nfs/dbraw/zinc/06/70/54/563067054.db2.gz	ROYYAVFOWVQQGV-MUBLQREKSA-N	0	0	443.475	5.222	1	5		IKBFRN
CC(=O)O[C@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc32)[C@H]1c1ccccn1	ZINC000029309836	563077461	/nfs/dbraw/zinc/07/74/61/563077461.db2.gz	ABOHPIBGOKLHGX-RRPNLBNLSA-N	0	0	432.479	5.561	1	5		IKBFRN
Cc1cc(C)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCCc2ccccn2)c1	ZINC000029475279	563080786	/nfs/dbraw/zinc/08/07/86/563080786.db2.gz	LZRGENADTAXSCF-UHFFFAOYSA-N	0	0	449.894	5.390	1	5		IKBFRN
Cc1ccc([C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@]23SCc2ccccc2C3=O)cc1	ZINC000031909844	563083860	/nfs/dbraw/zinc/08/38/60/563083860.db2.gz	CPVDTFUQEXCLOF-XUZZJYLKSA-N	0	0	430.485	5.247	1	5		IKBFRN
O=C(CSc1snnc1-c1ccc(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-]	ZINC000040413585	563101999	/nfs/dbraw/zinc/10/19/99/563101999.db2.gz	LVGAJAFKOUKCPY-UHFFFAOYSA-N	0	0	441.321	5.151	1	5		IKBFRN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1ccc(Br)cc21	ZINC000045254012	563126932	/nfs/dbraw/zinc/12/69/32/563126932.db2.gz	CZSJRBHEYZEHGA-UHFFFAOYSA-N	0	0	425.688	7.091	1	5		IKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(Oc4ccccc4)cc3)cc1)C2	ZINC000045258129	563127491	/nfs/dbraw/zinc/12/74/91/563127491.db2.gz	FSVPLKVTWLWLQN-QHCPKHFHSA-N	0	0	443.459	5.228	1	5		IKBFRN
Cc1[nH]c2ccccc2c1-c1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000049112111	563138294	/nfs/dbraw/zinc/13/82/94/563138294.db2.gz	GEUKEQAMORSMKF-UHFFFAOYSA-N	0	0	439.431	6.017	1	5		IKBFRN
COc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1	ZINC000049802557	563139926	/nfs/dbraw/zinc/13/99/26/563139926.db2.gz	JOCQGPAPUMPYTP-NRFANRHFSA-N	0	0	444.409	6.048	1	5		IKBFRN
COc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	ZINC000049802556	563139930	/nfs/dbraw/zinc/13/99/30/563139930.db2.gz	HLHSWHRGWJMGGH-OAQYLSRUSA-N	0	0	444.409	6.048	1	5		IKBFRN
Cc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	ZINC000049803125	563140022	/nfs/dbraw/zinc/14/00/22/563140022.db2.gz	IZDODIODWAEILT-NRFANRHFSA-N	0	0	428.410	6.348	1	5		IKBFRN
COc1ccc(/C=C/c2cc(O)c(/C=C/c3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OC	ZINC000058590826	563145433	/nfs/dbraw/zinc/14/54/33/563145433.db2.gz	HJDXNEHWCXVLPD-CGJKORLASA-N	0	0	433.460	5.667	1	5		IKBFRN
COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc([N+](=O)[O-])cc4c3[C@@H]12	ZINC000064498991	563153778	/nfs/dbraw/zinc/15/37/78/563153778.db2.gz	MFMAYVBKSGSNFE-ZRJLEYOISA-N	0	0	446.547	6.585	1	5		IKBFRN
O=[N+]([O-])c1cnc(Nc2ccc3ncsc3c2)nc1Nc1ccc(Cl)c(Cl)c1	ZINC000064503902	563153948	/nfs/dbraw/zinc/15/39/48/563153948.db2.gz	BKMTVYUWYLRIAF-UHFFFAOYSA-N	0	0	433.280	5.789	1	5		IKBFRN
CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(Cl)c(Cl)c3)n2)cc1	ZINC000064564712	563156359	/nfs/dbraw/zinc/15/63/59/563156359.db2.gz	OJEMFWLAXHZCFW-UHFFFAOYSA-N	0	0	433.255	5.137	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)cn1	ZINC000066077272	563157696	/nfs/dbraw/zinc/15/76/96/563157696.db2.gz	NKNJVQISPTVOPC-KRWDZBQOSA-N	0	0	426.687	5.710	1	5		IKBFRN
CSc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(Cl)cc1)c1ccc(F)cc1F	ZINC000066097986	563157989	/nfs/dbraw/zinc/15/79/89/563157989.db2.gz	LGLRFLGSLQBCMU-QGZVFWFLSA-N	0	0	439.871	5.403	1	5		IKBFRN
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CN(CC(C)C)CC[C@H]2C1	ZINC000072112362	563163409	/nfs/dbraw/zinc/16/34/09/563163409.db2.gz	BSQRQKNFYOVLIE-SFHVURJKSA-N	0	0	434.580	5.065	1	5		IKBFRN
O=[N+]([O-])c1nccn1CCCCNc1nc(-c2ccccc2)nc(Cl)c1-c1ccccc1	ZINC000073167184	563169692	/nfs/dbraw/zinc/16/96/92/563169692.db2.gz	QASXLSAPQFNYCB-UHFFFAOYSA-N	0	0	448.914	5.461	1	5		IKBFRN
CCOP(=O)(OCC)[C@H](Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc21	ZINC000082156801	563173664	/nfs/dbraw/zinc/17/36/64/563173664.db2.gz	VMSPMSSHCIZRCW-SANMLTNESA-N	0	0	433.488	7.678	1	5		IKBFRN
CCOc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000084670548	563175243	/nfs/dbraw/zinc/17/52/43/563175243.db2.gz	PJAZBLORBOLJEM-UHFFFAOYSA-N	0	0	428.448	5.099	1	5		IKBFRN
O=[N+]([O-])c1ccc(CN(Cc2nc3ccccc3s2)Cc2ccc(Cl)cc2)s1	ZINC000084687512	563175732	/nfs/dbraw/zinc/17/57/32/563175732.db2.gz	QHFHZQANHHCMNS-UHFFFAOYSA-N	0	0	429.954	6.122	1	5		IKBFRN
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc2)s1	ZINC000084687511	563175776	/nfs/dbraw/zinc/17/57/76/563175776.db2.gz	KFYBRPOUANUUAV-UHFFFAOYSA-N	0	0	440.874	6.531	1	5		IKBFRN
CC(C)=CCC/C(C)=C/Cc1ccc(OC(C)=O)c2nc3cccc(OC(C)=O)c3nc12	ZINC000084687782	563175920	/nfs/dbraw/zinc/17/59/20/563175920.db2.gz	PCGWNGWRZPYWHR-SFQUDFHCSA-N	0	0	432.520	5.869	1	5		IKBFRN
O=C(c1cccc2ccccc21)N(Cc1ccc([N+](=O)[O-])s1)Cc1ccc(Cl)cc1	ZINC000084710551	563177318	/nfs/dbraw/zinc/17/73/18/563177318.db2.gz	CHEWMXQNBKULAB-UHFFFAOYSA-N	0	0	436.920	6.306	1	5		IKBFRN
O=C1S/C(=C\c2c3ccccc3nc3ccccc32)C(=O)N1Cc1ccc(Cl)cc1	ZINC000084712619	563177655	/nfs/dbraw/zinc/17/76/55/563177655.db2.gz	GMCUOUPIWVXCTM-XKZIYDEJSA-N	0	0	430.916	6.278	1	5		IKBFRN
O=[N+]([O-])c1ccc(SC(=S)N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000095574945	563185507	/nfs/dbraw/zinc/18/55/07/563185507.db2.gz	XFQKGBVNAYRDKS-UHFFFAOYSA-N	0	0	439.518	5.582	1	5		IKBFRN
Cc1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2ncnc(Nc3ccc(F)cc3)c12	ZINC000095576083	563185859	/nfs/dbraw/zinc/18/58/59/563185859.db2.gz	OCMHSWDJYPUEOX-UHFFFAOYSA-N	0	0	448.439	5.508	1	5		IKBFRN
O=C1CCCN1[C@H]1C[C@@H](c2cc3ccccc3c3ccccc32)Nc2ccc(Cl)cc21	ZINC000095579380	563186957	/nfs/dbraw/zinc/18/69/57/563186957.db2.gz	VAXKAKVLEWCZBQ-UIOOFZCWSA-N	0	0	426.947	6.867	1	5		IKBFRN
O=C(C[C@H](c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	ZINC000095593857	563190872	/nfs/dbraw/zinc/19/08/72/563190872.db2.gz	FHZMYDDRXKZFHO-OAQYLSRUSA-N	0	0	429.881	5.036	1	5		IKBFRN
CCCCCCNc1c(=O)nc2c3cccc4c3c(ccc4Oc3ccc(C(C)C)cc3)c1-2	ZINC000095594982	563191173	/nfs/dbraw/zinc/19/11/73/563191173.db2.gz	XWZAPHLZFDMUHL-UHFFFAOYSA-N	0	0	438.571	7.637	1	5		IKBFRN
COC(=O)CSc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1-c1ccccc1	ZINC000096932495	563198872	/nfs/dbraw/zinc/19/88/72/563198872.db2.gz	RJXRMESBDYYTEM-UHFFFAOYSA-N	0	0	430.485	5.742	1	5		IKBFRN
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C(C)C)cc4)c3oc2c1OC	ZINC000096935355	563199482	/nfs/dbraw/zinc/19/94/82/563199482.db2.gz	XYSJNYDJFJLPFW-UHFFFAOYSA-N	0	0	434.488	5.771	1	5		IKBFRN
COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(-c4ccccc4)c(=O)c3c2c1	ZINC000098082473	563200579	/nfs/dbraw/zinc/20/05/79/563200579.db2.gz	GVPPMHOSVFSPJV-UHFFFAOYSA-N	0	0	427.891	5.571	1	5		IKBFRN
Cc1cc2c(cc1C)-c1cc(C(F)(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]1C(C)(C)C2	ZINC000101383594	557281629	/nfs/dbraw/zinc/28/16/29/557281629.db2.gz	NJFJQAFVQGEHIN-UHFFFAOYSA-O	0	0	443.445	5.849	2	5		IKBFRN
COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c(O)c1OC)C=CC(C)(C)C4	ZINC000095486190	560061726	/nfs/dbraw/zinc/06/17/26/560061726.db2.gz	IJJMPDHQCMXXQA-UHFFFAOYSA-N	0	0	436.504	5.479	1	5	biogenic,in-vitro	IKBFRN
O=[N+]([O-])/C=C/c1cn(CCCCCn2cc(/C=C/[N+](=O)[O-])c3ccccc32)c2ccccc12	ZINC000001643008	562923656	/nfs/dbraw/zinc/92/36/56/562923656.db2.gz	RSEJSRZLMAOVDT-UNZYHPAISA-N	0	0	444.491	5.961	1	5		IKBFRN
O=c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2c(=O)c2sc3ccccc3sc1=2	ZINC000001649698	562923770	/nfs/dbraw/zinc/92/37/70/562923770.db2.gz	UAMWHAKPTOMSJE-UHFFFAOYSA-N	0	0	434.152	6.175	1	5		IKBFRN
C[C@H](COc1ccccc1)OC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000003648411	562937370	/nfs/dbraw/zinc/93/73/70/562937370.db2.gz	NEGULEIQDBJMRM-QGZVFWFLSA-N	0	0	436.489	5.011	1	5		IKBFRN
O=c1oc2ccc([N+](=O)[O-])cc2c(Nc2ccc3c(c2)Oc2ccccc2O3)c1[N+](=O)[O-]	ZINC000005597009	562944376	/nfs/dbraw/zinc/94/43/76/562944376.db2.gz	QYDCASLXNHRHKR-UHFFFAOYSA-N	0	0	433.332	5.251	1	5		IKBFRN
O=[N+]([O-])c1ccc(Cl)cc1[C@H]1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2	ZINC000005941641	562945443	/nfs/dbraw/zinc/94/54/43/562945443.db2.gz	ZWAHBUZUYWFGNJ-DJKMCGLWSA-N	0	0	437.927	5.910	1	5		IKBFRN
O=C(Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1)c1ccc([N+](=O)[O-])cc1	ZINC000013472557	562988071	/nfs/dbraw/zinc/98/80/71/562988071.db2.gz	DPABDEZWNGZKIM-UHFFFAOYSA-N	0	0	425.400	5.008	1	5		IKBFRN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1	ZINC000013557982	562993546	/nfs/dbraw/zinc/99/35/46/562993546.db2.gz	FLFHRBHKARYNQT-UHFFFAOYSA-N	0	0	447.491	5.406	1	5		IKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(Cl)c(Cl)c2)cc1	ZINC000013584421	562994934	/nfs/dbraw/zinc/99/49/34/562994934.db2.gz	HCWMJIZTVYZYGZ-UHFFFAOYSA-N	0	0	446.319	5.382	1	5		IKBFRN
O=C1NC(=O)c2c1c1c3ccc(-c4ccncc4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945585	563015334	/nfs/dbraw/zinc/01/53/34/563015334.db2.gz	HMNNQGZWTPTTIH-UHFFFAOYSA-N	0	0	442.478	5.321	1	5		IKBFRN
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(Cl)cc3)N2C23CC4CC(CC(C4)C2)C3)cc1	ZINC000017258137	563021900	/nfs/dbraw/zinc/02/19/00/563021900.db2.gz	RQUJZTUWAZDODQ-DJKMCGLWSA-N	0	0	437.927	5.910	1	5		IKBFRN
O=[N+]([O-])c1ccccc1[C@@H]1N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c3ccccc3[nH]c21	ZINC000026825817	563037001	/nfs/dbraw/zinc/03/70/01/563037001.db2.gz	ZDLSKZKPNCDHHD-URXFXBBRSA-N	0	0	435.487	5.443	1	5		IKBFRN
Cc1nc(-c2c3ccccc3nc3ccccc32)sc1CCOC(=O)c1ccc(N)cc1	ZINC000027098552	563039544	/nfs/dbraw/zinc/03/95/44/563039544.db2.gz	CFUNUNVAKSCZGW-UHFFFAOYSA-N	0	0	439.540	5.802	1	5		IKBFRN
CN1c2cc3cc(OCc4ccccc4)ccc3c3c2c(ccc3OCc2ccccc2)C1=O	ZINC000027105250	563039877	/nfs/dbraw/zinc/03/98/77/563039877.db2.gz	GDCIYKZVOPURNW-UHFFFAOYSA-N	0	0	445.518	6.741	1	5		IKBFRN
COc1ccccc1-n1c(C)nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c1=O	ZINC000028646049	563060756	/nfs/dbraw/zinc/06/07/56/563060756.db2.gz	VJYLRVJFQFOSAH-UHFFFAOYSA-N	0	0	427.891	5.571	1	5		IKBFRN
CCOC(=O)[C@H](Cc1ccc(OCc2c3ccccc3cc3ccccc32)cc1)NC(C)=O	ZINC000028708248	563062162	/nfs/dbraw/zinc/06/21/62/563062162.db2.gz	OGKQMWYAGUWQPE-MHZLTWQESA-N	0	0	441.527	5.182	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccn3)n2)cc1	ZINC000028707538	563062199	/nfs/dbraw/zinc/06/21/99/563062199.db2.gz	SDJMPKBMUQVWLU-LJQANCHMSA-N	0	0	433.518	5.531	1	5		IKBFRN
O=C(Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21)c1cccc([N+](=O)[O-])c1	ZINC000028817727	563064703	/nfs/dbraw/zinc/06/47/03/563064703.db2.gz	AUSXXVQLCILDNQ-UHFFFAOYSA-N	0	0	432.185	5.239	1	5		IKBFRN
CCOC(=O)c1c(N)sc(-c2ccc([N+](=O)[O-])cc2)c1-c1cccc(C(F)(F)F)c1	ZINC000029132549	563075776	/nfs/dbraw/zinc/07/57/76/563075776.db2.gz	PBTKZTKDJWOBLF-UHFFFAOYSA-N	0	0	436.411	5.768	1	5		IKBFRN
CC(=O)O[C@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc32)[C@H]1c1ccccc1	ZINC000029318502	563077726	/nfs/dbraw/zinc/07/77/26/563077726.db2.gz	ODHJRSPLOFJCKF-WUFINQPMSA-N	0	0	431.491	6.166	1	5		IKBFRN
COC(=O)[C@H](Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000039242735	563099003	/nfs/dbraw/zinc/09/90/03/563099003.db2.gz	RRELKJRZTYGZOO-HSZRJFAPSA-N	0	0	435.476	5.978	1	5		IKBFRN
CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)nn23)cc1	ZINC000042890208	563116063	/nfs/dbraw/zinc/11/60/63/563116063.db2.gz	FDCOKIVIGWDBSX-UHFFFAOYSA-N	0	0	449.517	5.334	1	5		IKBFRN
CC(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc([N+](=O)[O-])cc1	ZINC000043068031	563117985	/nfs/dbraw/zinc/11/79/85/563117985.db2.gz	FIMGJPVIWIHQHN-QFIPXVFZSA-N	0	0	443.463	5.009	1	5		IKBFRN
O=c1c2ccccc2c2ccccc2c(=O)n1-c1cccc2c3ccc4ccccc4c3ccc21	ZINC000045335792	563131375	/nfs/dbraw/zinc/13/13/75/563131375.db2.gz	XKLQVELGUHTGQI-UHFFFAOYSA-N	0	0	449.509	6.964	1	5		IKBFRN
Cc1cc(=O)oc2c3c(ccc12)oc(C(=O)c1ccc([N+](=O)[O-])cc1)c3-c1ccccc1	ZINC000045367966	563133242	/nfs/dbraw/zinc/13/32/42/563133242.db2.gz	SSIFDQPDUDNBET-UHFFFAOYSA-N	0	0	425.396	5.654	1	5		IKBFRN
O=c1c2cc(Br)ccc2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12	ZINC000045375349	563133729	/nfs/dbraw/zinc/13/37/29/563133729.db2.gz	BABISPZHQLNAEL-UHFFFAOYSA-N	0	0	442.725	5.540	1	5		IKBFRN
Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc54)CC3)ccc2n1	ZINC000049071181	563137798	/nfs/dbraw/zinc/13/77/98/563137798.db2.gz	FVPWEZQBGAOBRM-UHFFFAOYSA-N	0	0	444.578	6.945	1	5	in-vitro	IKBFRN
COc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1	ZINC000049802555	563139945	/nfs/dbraw/zinc/13/99/45/563139945.db2.gz	HLHSWHRGWJMGGH-NRFANRHFSA-N	0	0	444.409	6.048	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(C2CCCCC2)cc1	ZINC000049803829	563140135	/nfs/dbraw/zinc/14/01/35/563140135.db2.gz	HOXLYYDYYIXZOP-AREMUKBSSA-N	0	0	434.580	7.276	1	5		IKBFRN
O=[N+]([O-])c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1Nc1ccc2ncsc2c1	ZINC000064479851	563153683	/nfs/dbraw/zinc/15/36/83/563153683.db2.gz	QCHGUOQMJHHRMY-UHFFFAOYSA-N	0	0	433.280	5.789	1	5		IKBFRN
COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1	ZINC000064532166	563154959	/nfs/dbraw/zinc/15/49/59/563154959.db2.gz	MQGSTYMQXZKGAX-UHFFFAOYSA-N	0	0	439.431	5.173	1	5		IKBFRN
Cc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	ZINC000066078012	563157780	/nfs/dbraw/zinc/15/77/80/563157780.db2.gz	RQPGKQJPFHBFNP-SFHVURJKSA-N	0	0	440.714	6.018	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@@H](OCc2cc(F)ccc2F)c2ccc(Cl)cc2Cl)cn1	ZINC000066078163	563157787	/nfs/dbraw/zinc/15/77/87/563157787.db2.gz	DCWUIPQSRZUJNL-QGZVFWFLSA-N	0	0	428.222	5.334	1	5		IKBFRN
CCCSC(=O)COC(=O)c1c(=O)nc2c3cccc4c3c(ccc4SCCC)c1-2	ZINC000071296053	563161695	/nfs/dbraw/zinc/16/16/95/563161695.db2.gz	XPXZFTYTSKIGGZ-UHFFFAOYSA-N	0	0	439.558	5.057	1	5		IKBFRN
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000071319448	563162292	/nfs/dbraw/zinc/16/22/92/563162292.db2.gz	OEXBNRRLEMEOIV-NRFANRHFSA-N	0	0	429.407	5.472	1	5		IKBFRN
CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1	ZINC000071329986	563162341	/nfs/dbraw/zinc/16/23/41/563162341.db2.gz	OISBHIABFQEOHM-KRWDZBQOSA-N	0	0	433.228	6.278	1	5		IKBFRN
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccc([N+](=O)[O-])cc1	ZINC000073141849	563169043	/nfs/dbraw/zinc/16/90/43/563169043.db2.gz	YNVBBNXJZVZJPN-UHFFFAOYSA-N	0	0	437.399	5.419	1	5		IKBFRN
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@@H](C(=O)c1ccccc1)[C@H]1C(=O)Nc2ccccc21	ZINC000073159392	563169282	/nfs/dbraw/zinc/16/92/82/563169282.db2.gz	KAZJGRODHBLIRJ-XZOQPEGZSA-N	0	0	425.444	5.087	1	5		IKBFRN
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@H](C(=O)c1ccccc1)[C@H]1C(=O)Nc2ccccc21	ZINC000073159388	563169331	/nfs/dbraw/zinc/16/93/31/563169331.db2.gz	KAZJGRODHBLIRJ-GOTSBHOMSA-N	0	0	425.444	5.087	1	5		IKBFRN
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1cccc([N+](=O)[O-])c1	ZINC000073160407	563169426	/nfs/dbraw/zinc/16/94/26/563169426.db2.gz	HKHCYNCFDAWCMW-UHFFFAOYSA-N	0	0	437.399	5.419	1	5		IKBFRN
CCOP(=O)(OCC)[C@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccncc2)cc1	ZINC000073198478	563169982	/nfs/dbraw/zinc/16/99/82/563169982.db2.gz	NQKSZCVVRJGHPS-QFIPXVFZSA-N	0	0	441.424	6.034	1	5		IKBFRN
CC(C)=CCOc1ccc2c(c1)oc1cc(OCC=C(C)C)cc(OCC=C(C)C)c1c2=O	ZINC000084758206	563179576	/nfs/dbraw/zinc/17/95/76/563179576.db2.gz	ITYKFARKGGXMCA-UHFFFAOYSA-N	0	0	448.559	6.981	1	5		IKBFRN
O=c1c(/C=C/[C@@H](O)c2ccc([N+](=O)[O-])cc2)coc2cccc(OCC3CCCCC3)c12	ZINC000095594500	563191043	/nfs/dbraw/zinc/19/10/43/563191043.db2.gz	IGKOLOXHZKWTQS-QGFLDLQWSA-N	0	0	435.476	5.407	1	5		IKBFRN
Fc1cc(-n2cc(Cn3c4ccccc4c4nc5ccccc5nc43)nn2)ccc1Cl	ZINC000098082909	563200725	/nfs/dbraw/zinc/20/07/25/563200725.db2.gz	MRKLYJKFBKDRFM-UHFFFAOYSA-N	0	0	428.858	5.159	1	5		IKBFRN
CCCCCC[C@H](O)CCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589615	571785169	/nfs/dbraw/zinc/78/51/69/571785169.db2.gz	QAIWREXEZLJMTC-GOTSBHOMSA-O	0	0	444.677	5.311	1	5	endogenous,in-man	IKBFRN
COc1cccc(N2C(=O)c3c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc4c3C2=O)c1	ZINC000001629554	562923319	/nfs/dbraw/zinc/92/33/19/562923319.db2.gz	NJRCHKGEXBFROF-UHFFFAOYSA-N	0	0	448.522	6.581	1	5		IKBFRN
CCCn1c(SCC)c2cc3cc4ccccc4cc3cc2c1-c1nc(F)nc(F)n1	ZINC000001631752	562923365	/nfs/dbraw/zinc/92/33/65/562923365.db2.gz	PLLFXIMDGPVELV-UHFFFAOYSA-N	0	0	434.515	6.600	1	5		IKBFRN
C[C@H](c1ccccc1)n1c(N)c(-c2nc3ccccc3s2)c2ccc([N+](=O)[O-])cc2c1=O	ZINC000001652627	562923860	/nfs/dbraw/zinc/92/38/60/562923860.db2.gz	XMXNSZMAJLCIBW-CQSZACIVSA-N	0	0	442.500	5.378	1	5		IKBFRN
O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)Nc1ccccc1	ZINC000001860798	562925015	/nfs/dbraw/zinc/92/50/15/562925015.db2.gz	LSEGQYZOWBFXQE-UHFFFAOYSA-N	0	0	431.293	5.139	1	5		IKBFRN
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000003833976	562939084	/nfs/dbraw/zinc/93/90/84/562939084.db2.gz	MTXYPFKQMNXTQA-UHFFFAOYSA-N	0	0	448.310	6.029	1	5		IKBFRN
O=c1c2ccccc2nc2n1[C@H](c1ccc([N+](=O)[O-])cc1)C2(c1ccccc1)c1ccccc1	ZINC000006010035	562945774	/nfs/dbraw/zinc/94/57/74/562945774.db2.gz	DJGZHXCAORGNPH-RUZDIDTESA-N	0	0	445.478	5.242	1	5		IKBFRN
CCc1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1	ZINC000013660903	562999556	/nfs/dbraw/zinc/99/95/56/562999556.db2.gz	CLXJOQJWJXUFPP-UHFFFAOYSA-N	0	0	444.472	5.827	3	5		IKBFRN
COc1cccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)c1	ZINC000013660906	562999574	/nfs/dbraw/zinc/99/95/74/562999574.db2.gz	YXEGXVWXMZZREN-UHFFFAOYSA-N	0	0	446.444	5.274	3	5		IKBFRN
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1c2ccccc2COc2ccc([N+](=O)[O-])cc21	ZINC000013735266	563002325	/nfs/dbraw/zinc/00/23/25/563002325.db2.gz	FJOMUBRSENJMKH-RUZDIDTESA-N	0	0	444.531	6.505	1	5		IKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@H]1CC(=O)N(C2CCCCCCC2)C1	ZINC000014959481	563016102	/nfs/dbraw/zinc/01/61/02/563016102.db2.gz	XKVSJHXXIKYRJQ-QHCPKHFHSA-N	0	0	442.603	5.913	1	5		IKBFRN
O=[N+]([O-])c1ccc(Cl)cc1[C@@H]1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2	ZINC000017249375	563021807	/nfs/dbraw/zinc/02/18/07/563021807.db2.gz	ZWAHBUZUYWFGNJ-RGHJJJJLSA-N	0	0	437.927	5.910	1	5		IKBFRN
NC(=[NH2+])Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2[O-])cc1	ZINC000026167632	563029311	/nfs/dbraw/zinc/02/93/11/563029311.db2.gz	JHJNAYDSHWDOOX-UHFFFAOYSA-N	0	0	449.308	5.019	1	5		IKBFRN
COC(=O)c1c(SC)cc(-c2ccc(F)c(Cl)c2)cc1-c1cccc([N+](=O)[O-])c1	ZINC000027523365	563042924	/nfs/dbraw/zinc/04/29/24/563042924.db2.gz	QZUKOVLHJGJCDV-UHFFFAOYSA-N	0	0	431.872	6.230	1	5		IKBFRN
[O-][N+]1(Cc2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1	ZINC000028393697	563054448	/nfs/dbraw/zinc/05/44/48/563054448.db2.gz	KXQGWTNCXACIKF-UHFFFAOYSA-N	0	0	435.873	6.008	1	5		IKBFRN
COc1ccc([C@@H](c2ccc(OC[C@@H]3CO3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529701	563057379	/nfs/dbraw/zinc/05/73/79/563057379.db2.gz	LMJUEFYURLWRJX-NEEKEDPPSA-N	0	0	446.546	6.959	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccncc3)n2)cc1	ZINC000028707509	563062074	/nfs/dbraw/zinc/06/20/74/563062074.db2.gz	LEMMZMUWHCFRKG-IBGZPJMESA-N	0	0	433.518	5.531	1	5		IKBFRN
O=C(Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21)c1ccc([N+](=O)[O-])cc1	ZINC000028817729	563064708	/nfs/dbraw/zinc/06/47/08/563064708.db2.gz	FXBCUBIRLYLNBP-UHFFFAOYSA-N	0	0	432.185	5.239	1	5		IKBFRN
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1	ZINC000029048330	563072742	/nfs/dbraw/zinc/07/27/42/563072742.db2.gz	IRLNORCEIAIUDH-UHFFFAOYSA-N	0	0	437.839	5.382	1	5		IKBFRN
CC(=O)O[C@H]1C(=O)N(c2ccccc2)[C@H]1c1cc2c3ccccc3ccc2c2ccccc21	ZINC000029318245	563077712	/nfs/dbraw/zinc/07/77/12/563077712.db2.gz	YPUKDNNTBVXIAL-WUFINQPMSA-N	0	0	431.491	6.166	1	5		IKBFRN
C[C@H](c1ccccc1)N1C(=O)c2c3c4ccccc4[nH]c3c3[nH]c4ccccc4c3c2C1=O	ZINC000029470625	563080634	/nfs/dbraw/zinc/08/06/34/563080634.db2.gz	MOSXZESSGBYEDR-OAHLLOKOSA-N	0	0	429.479	6.313	1	5		IKBFRN
Cc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@@]23SCc2ccccc2C3=O)cc1	ZINC000031909841	563083831	/nfs/dbraw/zinc/08/38/31/563083831.db2.gz	CPVDTFUQEXCLOF-ZJSXRUAMSA-N	0	0	430.485	5.247	1	5		IKBFRN
NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc32)cc1	ZINC000034107083	563085541	/nfs/dbraw/zinc/08/55/41/563085541.db2.gz	SJMMMOBFILDGOV-UHFFFAOYSA-N	0	0	431.417	5.963	1	5		IKBFRN
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	ZINC000036188633	563091892	/nfs/dbraw/zinc/09/18/92/563091892.db2.gz	AQVOTCCORNBNKJ-BDLVARCESA-N	0	0	430.633	6.061	1	5		IKBFRN
CCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCC)cc3nc2c1	ZINC000040379931	563099625	/nfs/dbraw/zinc/09/96/25/563099625.db2.gz	KSUYKKXUACNFII-UHFFFAOYSA-N	0	0	435.572	6.011	1	5		IKBFRN
CCCN(CCC)C(=O)Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2c(Cl)cc(Cl)cn12	ZINC000040943383	563113638	/nfs/dbraw/zinc/11/36/38/563113638.db2.gz	HFLZKYYKRXMNPI-UHFFFAOYSA-N	0	0	449.338	5.407	1	5		IKBFRN
CC(=O)N1CCC[C@@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc([N+](=O)[O-])cc1	ZINC000043068027	563118005	/nfs/dbraw/zinc/11/80/05/563118005.db2.gz	FIMGJPVIWIHQHN-JOCHJYFZSA-N	0	0	443.463	5.009	1	5		IKBFRN
Cc1ccc(NC(=O)CSc2snnc2-c2ccc3ccccc3c2)c([N+](=O)[O-])c1	ZINC000045258862	563127561	/nfs/dbraw/zinc/12/75/61/563127561.db2.gz	JVESSXXYENRWNX-UHFFFAOYSA-N	0	0	436.518	5.306	1	5		IKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccc3Oc3ccccc3)cc1)C2	ZINC000045286924	563128433	/nfs/dbraw/zinc/12/84/33/563128433.db2.gz	RGDLJUOXQAKDOS-NRFANRHFSA-N	0	0	443.459	5.228	1	5		IKBFRN
CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](Nc4ccc([N+](=O)[O-])cc4)[C@@]3(C)CC[C@@H]12	ZINC000049014378	563135343	/nfs/dbraw/zinc/13/53/43/563135343.db2.gz	RMORRQOSBCEHOX-BLZXGSKESA-N	0	0	425.573	5.239	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1	ZINC000049799612	563139931	/nfs/dbraw/zinc/13/99/31/563139931.db2.gz	WHJFJSSLCKXVHU-HXUWFJFHSA-N	0	0	448.828	6.693	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1	ZINC000049799646	563139963	/nfs/dbraw/zinc/13/99/63/563139963.db2.gz	LDDUAEIPVYSOPP-FQEVSTJZSA-N	0	0	432.373	6.179	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1	ZINC000049802871	563140032	/nfs/dbraw/zinc/14/00/32/563140032.db2.gz	IEVTWPPTWHIEGU-SANMLTNESA-N	0	0	446.522	7.208	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1	ZINC000049802870	563140069	/nfs/dbraw/zinc/14/00/69/563140069.db2.gz	IEVTWPPTWHIEGU-AREMUKBSSA-N	0	0	446.522	7.208	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	ZINC000049803861	563140176	/nfs/dbraw/zinc/14/01/76/563140176.db2.gz	OKFXILKFTJTOKG-HXUWFJFHSA-N	0	0	448.828	6.693	1	5		IKBFRN
Cc1cccc2cc(-c3nc4ccccc4c4nc5c6nsnc6ccc5n43)c(=O)oc12	ZINC000066259688	563160623	/nfs/dbraw/zinc/16/06/23/563160623.db2.gz	ALLSRMOTZSFDFJ-UHFFFAOYSA-N	0	0	435.468	5.122	1	5		IKBFRN
O=C1CCN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1C(c1ccc(F)cc1)c1ccc(F)cc1	ZINC000072106070	563162989	/nfs/dbraw/zinc/16/29/89/563162989.db2.gz	ZJTHSBJZWIWYJM-QFIPXVFZSA-N	0	0	436.458	5.096	1	5		IKBFRN
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	ZINC000072108494	563163160	/nfs/dbraw/zinc/16/31/60/563163160.db2.gz	OGBITBQPCUFYIP-DHZHZOJOSA-N	0	0	445.866	5.587	1	5		IKBFRN
CCOP(=O)(OCC)[C@@H](Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc21	ZINC000082156803	563173649	/nfs/dbraw/zinc/17/36/49/563173649.db2.gz	VMSPMSSHCIZRCW-AREMUKBSSA-N	0	0	433.488	7.678	1	5		IKBFRN
CCC(=O)c1c(O)c2c([N+](=O)[O-])ccc(Cl)c2nc1Nc1ccc(Cl)cc1Cl	ZINC000084604991	563174196	/nfs/dbraw/zinc/17/41/96/563174196.db2.gz	SZEIPVWWWLQQPZ-UHFFFAOYSA-N	0	0	440.670	6.145	1	5		IKBFRN
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2COc3ccccc3O2)s1	ZINC000084687823	563175875	/nfs/dbraw/zinc/17/58/75/563175875.db2.gz	CZVVVMJVSLOVTG-QGZVFWFLSA-N	0	0	430.913	5.152	1	5		IKBFRN
CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc32)nc2ccc(Br)cn21	ZINC000095562410	563182669	/nfs/dbraw/zinc/18/26/69/563182669.db2.gz	XYCDUJXUFRPFRE-UHFFFAOYSA-N	0	0	444.376	7.281	1	5		IKBFRN
CN(C)c1ccc([C@H]2C[C@@]3(C)[C@H](CC[C@@H]3[N+](=O)[O-])[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]32)cc1	ZINC000096175850	563196250	/nfs/dbraw/zinc/19/62/50/563196250.db2.gz	LMFXDBRFRKVFFT-WZIQNDIRSA-N	0	0	440.628	5.495	1	5		IKBFRN
O=[N+]([O-])c1ccc2[nH]cc(C(c3c[nH]c4ccc([N+](=O)[O-])cc43)c3ccc(F)cc3)c2c1	ZINC000096932510	563198883	/nfs/dbraw/zinc/19/88/83/563198883.db2.gz	XQOXKWOWAUENHP-UHFFFAOYSA-N	0	0	430.395	5.785	1	5		IKBFRN
CCCCCC[C@H](O)CCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589628	571785133	/nfs/dbraw/zinc/78/51/33/571785133.db2.gz	QAIWREXEZLJMTC-XZOQPEGZSA-O	0	0	444.677	5.311	1	5	endogenous,in-man	IKBFRN
COc1ccc2[nH]c3c4c(c5cc(C(C)(C)C)ccc5c3c2c1)C(=O)N(c1ccccc1)C4=O	ZINC000001629566	562923333	/nfs/dbraw/zinc/92/33/33/562923333.db2.gz	HTXJGLIHGZQHNL-UHFFFAOYSA-N	0	0	448.522	6.581	1	5		IKBFRN
O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc3ccccc3c(=O)n2c2ccccc12	ZINC000001639102	562923479	/nfs/dbraw/zinc/92/34/79/562923479.db2.gz	FTVSDYFQWMGMNN-UHFFFAOYSA-N	0	0	434.282	5.560	1	5		IKBFRN
CC(C)(C)c1ccc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2cc(C(C)(C)C)ccc2O)c1	ZINC000005834776	562945051	/nfs/dbraw/zinc/94/50/51/562945051.db2.gz	TXLFKLPZKULTBI-UHFFFAOYSA-N	0	0	433.548	6.781	1	5		IKBFRN
O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3)N2C23CC4CC(CC(C4)C2)C3)cc1	ZINC000006006567	562945691	/nfs/dbraw/zinc/94/56/91/562945691.db2.gz	RQUJZTUWAZDODQ-RGHJJJJLSA-N	0	0	437.927	5.910	1	5		IKBFRN
Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOCc2ccc([N+](=O)[O-])cc2)c1Cl	ZINC000013438045	562986065	/nfs/dbraw/zinc/98/60/65/562986065.db2.gz	RKWMWTYLVQBARR-UHFFFAOYSA-N	0	0	446.290	5.815	1	5		IKBFRN
O=C(c1cn(CCN2CCOCC2)c2ccccc12)c1c2ccccc2cc2ccccc21	ZINC000013742608	563003541	/nfs/dbraw/zinc/00/35/41/563003541.db2.gz	RRQVNTVMFGBTOJ-UHFFFAOYSA-N	0	0	434.539	5.511	1	5		IKBFRN
O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945581	563015315	/nfs/dbraw/zinc/01/53/15/563015315.db2.gz	UGBIILJIMDQRPX-UHFFFAOYSA-N	0	0	444.288	5.021	1	5		IKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1	ZINC000014959466	563016069	/nfs/dbraw/zinc/01/60/69/563016069.db2.gz	PEBYNXCOJDHJFC-QFIPXVFZSA-N	0	0	428.576	5.523	1	5		IKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1	ZINC000014959470	563016099	/nfs/dbraw/zinc/01/60/99/563016099.db2.gz	PEBYNXCOJDHJFC-JOCHJYFZSA-N	0	0	428.576	5.523	1	5		IKBFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(Cl)cccc2Cl)cc1NN1CCCCC1	ZINC000015936235	563018731	/nfs/dbraw/zinc/01/87/31/563018731.db2.gz	WZHMOSQPJOWXHI-UHFFFAOYSA-N	0	0	427.244	5.415	3	5		IKBFRN
CCCn1c2ccccc2nc1[C@@H](C)Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1	ZINC000015937196	563019178	/nfs/dbraw/zinc/01/91/78/563019178.db2.gz	ZPESNRBDVQAQQF-CYBMUJFWSA-N	0	0	441.944	6.305	3	5		IKBFRN
O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2cn(Cc3cccc(F)c3)c3ccccc23)CC1	ZINC000023454671	563027173	/nfs/dbraw/zinc/02/71/73/563027173.db2.gz	XEBWCYPFDSHEBH-UHFFFAOYSA-N	0	0	447.466	5.350	1	5		IKBFRN
COc1ccc(OC)c(-c2cccc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)n2)c1	ZINC000025143870	563027390	/nfs/dbraw/zinc/02/73/90/563027390.db2.gz	XRBGXBFIRYOFPV-UHFFFAOYSA-N	0	0	445.431	5.186	1	5		IKBFRN
Cc1ncc([N+](=O)[O-])n1CCSc1cccc(CSc2nc3ccccc3[nH]2)c1C	ZINC000027432003	563042353	/nfs/dbraw/zinc/04/23/53/563042353.db2.gz	PAEQPJOYRWOZPC-UHFFFAOYSA-N	0	0	439.566	5.369	1	5		IKBFRN
O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1	ZINC000028132434	563051346	/nfs/dbraw/zinc/05/13/46/563051346.db2.gz	OROWJOZQAPVBBT-UHFFFAOYSA-N	0	0	435.394	5.289	1	5		IKBFRN
COc1ccc2[nH]c3c(cc4c(Nc5ccc(NS(C)(=O)=O)cc5)nccc4c3C)c2c1	ZINC000028227078	563051831	/nfs/dbraw/zinc/05/18/31/563051831.db2.gz	MDLMSNUMBPNXLB-UHFFFAOYSA-N	0	0	446.532	5.301	1	5		IKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C	ZINC000028525222	563056719	/nfs/dbraw/zinc/05/67/19/563056719.db2.gz	UDUUHDAOCBUOLC-UHFFFAOYSA-N	0	0	440.525	5.175	1	5		IKBFRN
COc1ccc([C@H](c2ccc(OC[C@H]3CO3)cc2)c2cc3ccccc3c3ccccc32)cc1	ZINC000028529707	563057378	/nfs/dbraw/zinc/05/73/78/563057378.db2.gz	LMJUEFYURLWRJX-SUYBVONHSA-N	0	0	446.546	6.959	1	5		IKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)C=C[C@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029133025	563075863	/nfs/dbraw/zinc/07/58/63/563075863.db2.gz	NAMSTCATXGNCBK-BFUOFWGJSA-N	0	0	447.443	5.154	1	5		IKBFRN
CC(=O)O[C@@H]1C(=O)N(c2ccccc2)[C@H]1c1cc2c3ccccc3ccc2c2ccccc21	ZINC000029318249	563077729	/nfs/dbraw/zinc/07/77/29/563077729.db2.gz	YPUKDNNTBVXIAL-NSOVKSMOSA-N	0	0	431.491	6.166	1	5		IKBFRN
C[C@@H](c1ccccc1)N1C(=O)c2c3c4ccccc4[nH]c3c3[nH]c4ccccc4c3c2C1=O	ZINC000029470623	563080677	/nfs/dbraw/zinc/08/06/77/563080677.db2.gz	MOSXZESSGBYEDR-HNNXBMFYSA-N	0	0	429.479	6.313	1	5		IKBFRN
O=c1c2ccccc2n(CCCn2c3ccccc3c(=O)c3ccccc32)c2ccccc12	ZINC000038560329	563097982	/nfs/dbraw/zinc/09/79/82/563097982.db2.gz	LKWJTCPWUVQELO-UHFFFAOYSA-N	0	0	430.507	5.713	1	5		IKBFRN
CCCCOc1cc(Cn2c3ccccc3c(=O)c3ccccc32)cc(OCCCC)c1	ZINC000040411537	563101799	/nfs/dbraw/zinc/10/17/99/563101799.db2.gz	LDRMISHUNLHRJR-UHFFFAOYSA-N	0	0	429.560	6.561	1	5		IKBFRN
O=c1c2ccccc2c(Cc2ccc(Cl)c(Cl)c2)nn1-c1ccc([N+](=O)[O-])cc1	ZINC000040762736	563106320	/nfs/dbraw/zinc/10/63/20/563106320.db2.gz	AJGBXTNZRCJKSP-UHFFFAOYSA-N	0	0	426.259	5.192	1	5		IKBFRN
CC1(C)COP(=O)(C(c2cccc([N+](=O)[O-])c2)P2(=O)OCC(C)(C)CO2)OC1	ZINC000040864145	563108574	/nfs/dbraw/zinc/10/85/74/563108574.db2.gz	QOHDCISXZMOCSL-UHFFFAOYSA-N	0	0	433.334	5.126	1	5		IKBFRN
CC(=O)c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(C(C)=O)cc3c2c1	ZINC000045245542	563126553	/nfs/dbraw/zinc/12/65/53/563126553.db2.gz	GYLCVDCVXPCNMH-UHFFFAOYSA-N	0	0	430.866	6.734	1	5		IKBFRN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1cccc(Br)c21	ZINC000045255931	563127334	/nfs/dbraw/zinc/12/73/34/563127334.db2.gz	XFNJYWWMGGRZQM-UHFFFAOYSA-N	0	0	425.688	7.091	1	5		IKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccc(-c4ccccc4)c3)cc1)C2	ZINC000045321131	563130183	/nfs/dbraw/zinc/13/01/83/563130183.db2.gz	QUSUNNBULAYZHF-QHCPKHFHSA-N	0	0	427.460	5.103	1	5		IKBFRN
O=c1c2ccccc2nc2c3c(ncn12)nc(-c1ccc(Cl)cc1)cc3-c1ccccc1	ZINC000045351227	563132252	/nfs/dbraw/zinc/13/22/52/563132252.db2.gz	MXLBSARWILWTCH-UHFFFAOYSA-N	0	0	434.886	5.778	1	5		IKBFRN
CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)Nc3ccc4cc5ccccc5cc4c3)CS2)cc1	ZINC000045368520	563133234	/nfs/dbraw/zinc/13/32/34/563133234.db2.gz	JJYGZCSMXLMVAX-AHWVRZQESA-N	0	0	441.556	5.294	1	5		IKBFRN
Cc1cc(=O)oc2c3c(ccc12)oc(C(=O)c1cccc([N+](=O)[O-])c1)c3-c1ccccc1	ZINC000045390525	563134004	/nfs/dbraw/zinc/13/40/04/563134004.db2.gz	WNEBYRPSXQWQSC-UHFFFAOYSA-N	0	0	425.396	5.654	1	5		IKBFRN
Cc1cc(=O)oc2c3c(ccc12)oc(C(=O)c1ccccc1)c3-c1ccc([N+](=O)[O-])cc1	ZINC000045390900	563134095	/nfs/dbraw/zinc/13/40/95/563134095.db2.gz	VIDMJDYBUXBINR-UHFFFAOYSA-N	0	0	425.396	5.654	1	5		IKBFRN
COc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1	ZINC000049802558	563139960	/nfs/dbraw/zinc/13/99/60/563139960.db2.gz	JOCQGPAPUMPYTP-OAQYLSRUSA-N	0	0	444.409	6.048	1	5		IKBFRN
O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000053313896	563142123	/nfs/dbraw/zinc/14/21/23/563142123.db2.gz	BOBLHLZIBWNCPR-HMAPJEAMSA-N	0	0	446.484	5.410	1	5		IKBFRN
c1c(-c2ccc(-c3cc4ccccc4c4ccccc43)cc2)nnn1CCCc1ccccc1	ZINC000066104254	563158651	/nfs/dbraw/zinc/15/86/51/563158651.db2.gz	JTFMFLAIQXJSOT-UHFFFAOYSA-N	0	0	439.562	7.551	1	5		IKBFRN
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccccc1[N+](=O)[O-]	ZINC000073160402	563169428	/nfs/dbraw/zinc/16/94/28/563169428.db2.gz	IZZKSSRACIGCOZ-UHFFFAOYSA-N	0	0	437.399	5.419	1	5		IKBFRN
CC1(C)Cc2nn(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc(Cl)c(Cl)c3)c2C(=O)C1	ZINC000073222956	563170747	/nfs/dbraw/zinc/17/07/47/563170747.db2.gz	VQBSYTFUIAYONH-UHFFFAOYSA-N	0	0	430.291	5.909	1	5		IKBFRN
Cc1noc(/C=C/c2ccc(C)cc2)c1-n1c(C)nc2nc3ccc(Cl)cc3cc2c1=O	ZINC000084670051	563175138	/nfs/dbraw/zinc/17/51/38/563175138.db2.gz	ZDFAJQDHFWSQLR-DHZHZOJOSA-N	0	0	442.906	5.671	1	5		IKBFRN
CCCCc1ccc2c(c1)[C@@H](N1CCCC1=O)C[C@@H](c1cc3ccccc3c3ccccc31)N2	ZINC000095574726	563185465	/nfs/dbraw/zinc/18/54/65/563185465.db2.gz	IGMFTQCCCMZJMU-KYJUHHDHSA-N	0	0	448.610	7.556	1	5		IKBFRN
CCCCCCNc1c(=O)nc2c3cccc4c3c(ccc4Sc3ccc(N)cc3)c1-2	ZINC000095596716	563191627	/nfs/dbraw/zinc/19/16/27/563191627.db2.gz	CYNWXFDDCZREMK-UHFFFAOYSA-N	0	0	427.573	6.454	1	5		IKBFRN
COc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C)ccc1O	ZINC000096913170	563197858	/nfs/dbraw/zinc/19/78/58/563197858.db2.gz	VMJSJMNWHDFXKW-QYDGOFIISA-N	0	0	435.436	5.152	1	5		IKBFRN
O=[N+]([O-])c1ccc2[nH]cc(C(c3c[nH]c4ccc([N+](=O)[O-])cc43)c3ccc(O)cc3)c2c1	ZINC000096932509	563198891	/nfs/dbraw/zinc/19/88/91/563198891.db2.gz	QOCIORHSMZCHRE-UHFFFAOYSA-N	0	0	428.404	5.351	1	5		IKBFRN
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4ccc(C(C)(C)C)cc4)c3oc2c1OC	ZINC000096933372	563199046	/nfs/dbraw/zinc/19/90/46/563199046.db2.gz	MIDHPJVBVQAOIW-UHFFFAOYSA-N	0	0	448.515	5.945	1	5		IKBFRN
Cc1cc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(F)cc2)n(-c2ccccc2)n1	ZINC000098082320	563200554	/nfs/dbraw/zinc/20/05/54/563200554.db2.gz	LBQJZAUGKRBMQP-UHFFFAOYSA-N	0	0	439.450	5.748	1	5		IKBFRN
CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589622	571785159	/nfs/dbraw/zinc/78/51/59/571785159.db2.gz	QAIWREXEZLJMTC-PKTZIBPZSA-O	0	0	444.677	5.311	1	5	endogenous,in-man	IKBFRN
CCCCCC[C@@H](O)CCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589636	571785296	/nfs/dbraw/zinc/78/52/96/571785296.db2.gz	QAIWREXEZLJMTC-DHIUTWEWSA-O	0	0	444.677	5.311	1	5	endogenous,in-man	IKBFRN
COc1ccc(N2C(=O)c3c4[nH]c5ccccc5c4c4ccc(C(C)(C)C)cc4c3C2=O)cc1	ZINC000001629555	562923332	/nfs/dbraw/zinc/92/33/32/562923332.db2.gz	SVDIGSMCZMBMAH-UHFFFAOYSA-N	0	0	448.522	6.581	1	5		IKBFRN
CC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc32)[C@H]1c1ccccc1	ZINC000001663221	562924380	/nfs/dbraw/zinc/92/43/80/562924380.db2.gz	ODHJRSPLOFJCKF-NSOVKSMOSA-N	0	0	431.491	6.166	1	5		IKBFRN
C[C@@H](COc1ccccc1)OC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000003648409	562937395	/nfs/dbraw/zinc/93/73/95/562937395.db2.gz	NEGULEIQDBJMRM-KRWDZBQOSA-N	0	0	436.489	5.011	1	5		IKBFRN
O=[N+]([O-])c1cc([C@H]2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)ccc1Cl	ZINC000005941639	562945425	/nfs/dbraw/zinc/94/54/25/562945425.db2.gz	MATVFXPTQKSTKC-DJKMCGLWSA-N	0	0	437.927	5.910	1	5		IKBFRN
CCN1c2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3C)ccc2Sc2ccccc2C1=O	ZINC000008600689	562955117	/nfs/dbraw/zinc/95/51/17/562955117.db2.gz	KMOFTVCAGJNSAX-UHFFFAOYSA-N	0	0	448.504	5.679	1	5		IKBFRN
COc1cc(Nc2ncnc3nc4cc(OC)c(OC)cc4cc32)c(Cl)cc1Cl	ZINC000013538122	562992652	/nfs/dbraw/zinc/99/26/52/562992652.db2.gz	BEUFIPIFFFNNKL-UHFFFAOYSA-N	0	0	431.279	5.254	1	5		IKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)cc1	ZINC000013584418	562994964	/nfs/dbraw/zinc/99/49/64/562994964.db2.gz	BHFQIWXOFYPLFU-UHFFFAOYSA-N	0	0	446.319	5.382	1	5		IKBFRN
O=C1CCCCN1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587490	562995712	/nfs/dbraw/zinc/99/57/12/562995712.db2.gz	NRDKFCWQKJPTEO-DEOSSOPVSA-N	0	0	445.519	5.050	1	5		IKBFRN
Cc1c(C(=O)c2c3ccccc3cc3ccccc32)c2ccccc2n1CCN1CCOCC1	ZINC000013742607	563003392	/nfs/dbraw/zinc/00/33/92/563003392.db2.gz	JMOBMHYQLPPCKP-UHFFFAOYSA-N	0	0	448.566	5.819	1	5		IKBFRN
Cc1c(C(=O)c2cccc3cc4ccccc4cc32)c2ccccc2n1CCN1CCOCC1	ZINC000013742609	563003522	/nfs/dbraw/zinc/00/35/22/563003522.db2.gz	FKPPZBZDWCWDGC-UHFFFAOYSA-N	0	0	448.566	5.819	1	5		IKBFRN
Cn1c2nc3ccccc3c-2c(-n2c3ccccc3c3nc4ccccc4cc32)c2ccccc21	ZINC000014684773	563014851	/nfs/dbraw/zinc/01/48/51/563014851.db2.gz	CGEFFBTUAHALFW-UHFFFAOYSA-N	0	0	448.529	7.477	1	5		IKBFRN
O=C1NC(=O)c2c3c4cccc5c4n(c3c3[nH]c4cc(-c6cccnc6)ccc4c3c21)CCC5	ZINC000014945584	563015328	/nfs/dbraw/zinc/01/53/28/563015328.db2.gz	AHYFSTZCDSRVKK-UHFFFAOYSA-N	0	0	442.478	5.321	1	5		IKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N(C2CCCCCCC2)C1	ZINC000014959484	563016058	/nfs/dbraw/zinc/01/60/58/563016058.db2.gz	XKVSJHXXIKYRJQ-HSZRJFAPSA-N	0	0	442.603	5.913	1	5		IKBFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Cl)c3cccnc23)cc1NN1CCCCC1	ZINC000015935105	563018482	/nfs/dbraw/zinc/01/84/82/563018482.db2.gz	WXXHDMNVRJCWCC-UHFFFAOYSA-N	0	0	443.847	5.310	3	5		IKBFRN
CCOP(=O)(OCC)[C@@H](Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	ZINC000017259196	563021891	/nfs/dbraw/zinc/02/18/91/563021891.db2.gz	WVDHHQRUEMRVLK-QGZVFWFLSA-N	0	0	443.234	5.734	1	5		IKBFRN
COc1ccccc1[C@H]1ON=C(c2ccc([N+](=O)[O-])cc2)N1C12CC3CC(CC(C3)C1)C2	ZINC000017258140	563021923	/nfs/dbraw/zinc/02/19/23/563021923.db2.gz	UTOUMURSSRDWDC-DXERTFODSA-N	0	0	433.508	5.265	1	5		IKBFRN
COc1cccc2c1nc1ccccc1c2Sc1ccc(COC(=O)NC(C)C)cc1	ZINC000026943363	563037973	/nfs/dbraw/zinc/03/79/73/563037973.db2.gz	DFUFSXGLDWWGNZ-UHFFFAOYSA-N	0	0	432.545	6.182	1	5		IKBFRN
Cc1cc([N+](=O)[O-])cc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21	ZINC000027316869	563041460	/nfs/dbraw/zinc/04/14/60/563041460.db2.gz	CNKCXVOYRDHQSS-UHFFFAOYSA-N	0	0	444.875	5.603	1	5		IKBFRN
C[N+]1(CCO[P@](=O)([O-])OCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1	ZINC000027863598	563047569	/nfs/dbraw/zinc/04/75/69/563047569.db2.gz	ZBEHBICVPOWLCT-UHFFFAOYSA-O	0	0	426.558	5.303	1	5		IKBFRN
C[C@H](COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1	ZINC000027879631	563047757	/nfs/dbraw/zinc/04/77/57/563047757.db2.gz	LUEBFZCGHIJFKT-OAHLLOKOSA-N	0	0	442.518	5.072	1	5		IKBFRN
CCN(C(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1)c1ccc(Cl)cc1	ZINC000028367506	563053704	/nfs/dbraw/zinc/05/37/04/563053704.db2.gz	RGYCYSDSCLBWRL-UHFFFAOYSA-N	0	0	426.856	5.716	1	5		IKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)C)ccc2n1C(C)C	ZINC000028525036	563056609	/nfs/dbraw/zinc/05/66/09/563056609.db2.gz	IFFPKDDENHRQBS-UHFFFAOYSA-N	0	0	442.541	5.421	1	5		IKBFRN
O=C(Cc1ccc(Cl)cc1)N1N=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000028571176	563059190	/nfs/dbraw/zinc/05/91/90/563059190.db2.gz	CMFSZCCRKAIYJZ-IBGZPJMESA-N	0	0	425.897	5.230	1	5		IKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)C=C[C@@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029133022	563075830	/nfs/dbraw/zinc/07/58/30/563075830.db2.gz	NAMSTCATXGNCBK-YJYMSZOUSA-N	0	0	447.443	5.154	1	5		IKBFRN
CC(=O)O[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc32)[C@H]1c1ccccn1	ZINC000029309843	563077517	/nfs/dbraw/zinc/07/75/17/563077517.db2.gz	ABOHPIBGOKLHGX-SVBPBHIXSA-N	0	0	432.479	5.561	1	5		IKBFRN
CC(=O)O[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1cc2c3ccccc3ccc2c2ccccc21	ZINC000029318235	563077736	/nfs/dbraw/zinc/07/77/36/563077736.db2.gz	YPUKDNNTBVXIAL-VSGBNLITSA-N	0	0	431.491	6.166	1	5		IKBFRN
O=C1N(CCCCCOc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CCN1c1ccncc1	ZINC000029401716	563079360	/nfs/dbraw/zinc/07/93/60/563079360.db2.gz	HRWNVPVRWKRHAY-UHFFFAOYSA-N	0	0	446.507	5.148	1	5		IKBFRN
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ccc(C(F)(F)F)cn1	ZINC000031458311	563083342	/nfs/dbraw/zinc/08/33/42/563083342.db2.gz	ZHSJDPLEMDPLAG-UHFFFAOYSA-N	0	0	430.648	5.333	1	5		IKBFRN
Cc1ccc([C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@]23SCc2ccccc2C3=O)cc1	ZINC000031909847	563083863	/nfs/dbraw/zinc/08/38/63/563083863.db2.gz	CPVDTFUQEXCLOF-QPPBQGQZSA-N	0	0	430.485	5.247	1	5		IKBFRN
O=[N+]([O-])c1ccc(/C=C/c2nccc3c4ccccc4n(CCCc4ccccc4)c32)cc1	ZINC000040395221	563100737	/nfs/dbraw/zinc/10/07/37/563100737.db2.gz	VVLDVCDWMIUVBJ-SAPNQHFASA-N	0	0	433.511	6.901	1	5		IKBFRN
O=c1c2ccccc2c(Cc2ccc(Cl)cc2Cl)nn1-c1ccc([N+](=O)[O-])cc1	ZINC000040564617	563104708	/nfs/dbraw/zinc/10/47/08/563104708.db2.gz	JLEKHZBQEGBQDU-UHFFFAOYSA-N	0	0	426.259	5.192	1	5		IKBFRN
CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1Sc1ccccc12	ZINC000040976153	563115374	/nfs/dbraw/zinc/11/53/74/563115374.db2.gz	QTBXNINAIYPUDP-UHFFFAOYSA-N	0	0	433.514	5.416	1	5		IKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(-c4ccccc4)cc3)cc1)C2	ZINC000045316793	563129993	/nfs/dbraw/zinc/12/99/93/563129993.db2.gz	CEVZZXAHPWKEIJ-QHCPKHFHSA-N	0	0	427.460	5.103	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1	ZINC000049802754	563139932	/nfs/dbraw/zinc/13/99/32/563139932.db2.gz	WYMZJAXBOGNVIB-FQEVSTJZSA-N	0	0	443.272	5.923	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1	ZINC000049802753	563139937	/nfs/dbraw/zinc/13/99/37/563139937.db2.gz	WYMZJAXBOGNVIB-HXUWFJFHSA-N	0	0	443.272	5.923	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1	ZINC000049808134	563140229	/nfs/dbraw/zinc/14/02/29/563140229.db2.gz	XXYLLIHARBRABR-SANMLTNESA-N	0	0	440.474	6.827	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1	ZINC000049807852	563140269	/nfs/dbraw/zinc/14/02/69/563140269.db2.gz	GHECULMSYYJOBB-HXUWFJFHSA-N	0	0	431.330	5.991	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1	ZINC000049816758	563140406	/nfs/dbraw/zinc/14/04/06/563140406.db2.gz	RMSGLBWSFHPNIN-FQEVSTJZSA-N	0	0	443.272	5.923	1	5		IKBFRN
CC(C)(C)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(Cl)c(Cl)c3)n2)cc1	ZINC000064553018	563155852	/nfs/dbraw/zinc/15/58/52/563155852.db2.gz	CXBWFAAAJSABKS-UHFFFAOYSA-N	0	0	432.311	6.476	1	5		IKBFRN
O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc2ccccc2c2nc3ccccc3n21	ZINC000066252191	563160036	/nfs/dbraw/zinc/16/00/36/563160036.db2.gz	CUMHSSJCRDQAHQ-UHFFFAOYSA-N	0	0	432.266	6.116	1	5		IKBFRN
CCCCn1c(=O)c2ccccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)c(C)cc21	ZINC000071330490	563162422	/nfs/dbraw/zinc/16/24/22/563162422.db2.gz	DYNARMMXGGPAJN-UHFFFAOYSA-N	0	0	431.376	5.575	1	5		IKBFRN
CCCC[C@@H](c1nc2ccccc2[nH]1)N(C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000072138548	563164357	/nfs/dbraw/zinc/16/43/57/563164357.db2.gz	GVHVUJWYHRXYLN-QHCPKHFHSA-N	0	0	428.492	6.049	3	5		IKBFRN
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(Cl)c(F)c1	ZINC000082149797	563173086	/nfs/dbraw/zinc/17/30/86/563173086.db2.gz	DBMXWUQUQLXAHM-UHFFFAOYSA-N	0	0	443.847	5.388	1	5		IKBFRN
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@H]2COc3ccccc3O2)s1	ZINC000084687822	563175844	/nfs/dbraw/zinc/17/58/44/563175844.db2.gz	CZVVVMJVSLOVTG-KRWDZBQOSA-N	0	0	430.913	5.152	1	5		IKBFRN
O=[N+]([O-])c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000095573780	563185150	/nfs/dbraw/zinc/18/51/50/563185150.db2.gz	DIEIWNOFBIIDTA-UHFFFAOYSA-N	0	0	449.601	5.379	1	5		IKBFRN
Cc1ccc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)cc1	ZINC000095576748	563186084	/nfs/dbraw/zinc/18/60/84/563186084.db2.gz	WQENELGYPMNPMO-UHFFFAOYSA-N	0	0	431.853	5.021	1	5		IKBFRN
CCCCc1ccc2nc(-c3cc4ccccc4c4ccccc43)cc(N3CCCC3=O)c2c1	ZINC000095580050	563187188	/nfs/dbraw/zinc/18/71/88/563187188.db2.gz	RDCJMVFKXQCJML-UHFFFAOYSA-N	0	0	444.578	7.678	1	5		IKBFRN
CN1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	ZINC000095585182	563188811	/nfs/dbraw/zinc/18/88/11/563188811.db2.gz	HFGIRECQEHNHAO-XMMPIXPASA-N	0	0	441.512	6.119	1	5		IKBFRN
CC(/C=C/C=C(\C)CO)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C	ZINC000013397720	571700602	/nfs/dbraw/zinc/70/06/02/571700602.db2.gz	FNAJVVMDXCOSFY-QNNXVNFWSA-N	0	0	434.664	7.486	1	5	endogenous,in-man	IKBFRN
CC(/C=C/C=C(\C)CO)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	ZINC000013397717	571700845	/nfs/dbraw/zinc/70/08/45/571700845.db2.gz	FNAJVVMDXCOSFY-GTEKMDLFSA-N	0	0	434.664	7.486	1	5	endogenous,in-man	IKBFRN
CC(C)=CCc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c2c1OC(C)(C)C=C2	ZINC000015148359	291396918	/nfs/dbraw/zinc/39/69/18/291396918.db2.gz	HCLKADQNTHGFRD-UHFFFAOYSA-N	0	0	446.543	6.559	1	5	biogenic,in-vitro	IKBFRN
Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccccc1)C(=O)N2	ZINC000013121873	132345357	/nfs/dbraw/zinc/34/53/57/132345357.db2.gz	MBLWIGYICBFFEW-QFIPXVFZSA-N	0	0	425.448	5.230	1	5		IKBFRN
CC1(C)Cc2ccccc2-c2cc(C(F)(F)C(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]21	ZINC000101383585	557281595	/nfs/dbraw/zinc/28/15/95/557281595.db2.gz	PJAGWYHVPNFKQB-UHFFFAOYSA-O	0	0	447.408	5.570	2	5		IKBFRN
Cn1c2c3ccccc3nc-2c(-n2c3ccccc3c3nc4ccccc4cc32)c2ccccc21	ZINC000013411589	560216597	/nfs/dbraw/zinc/21/65/97/560216597.db2.gz	AAUYVWYMLDVLOW-UHFFFAOYSA-N	0	0	448.529	7.477	1	5	biogenic,in-vitro	IKBFRN
CC(=O)O[C@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc32)[C@@H]1c1ccccc1	ZINC000001489441	562922265	/nfs/dbraw/zinc/92/22/65/562922265.db2.gz	ODHJRSPLOFJCKF-VSGBNLITSA-N	0	0	431.491	6.166	1	5		IKBFRN
O=[N+]([O-])c1cccc(-c2noc3c2-c2nc(Cc4cccc5ccccc54)sc2CC3)c1	ZINC000012726551	562983085	/nfs/dbraw/zinc/98/30/85/562983085.db2.gz	USNJXBZBQLHLHW-UHFFFAOYSA-N	0	0	439.496	6.216	3	5		IKBFRN
Cn1ccc2ccc3c4[nH]c5cc(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)NC4=O	ZINC000013534997	562992389	/nfs/dbraw/zinc/99/23/89/562992389.db2.gz	UJKRVJIQLNJQLU-UHFFFAOYSA-N	0	0	445.478	5.429	1	5		IKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(C(F)(F)F)c2)cc1	ZINC000013584442	562994905	/nfs/dbraw/zinc/99/49/05/562994905.db2.gz	DJUJAWIZQZPXTK-UHFFFAOYSA-N	0	0	445.426	5.094	1	5		IKBFRN
O=C1CCCCN1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587491	562995730	/nfs/dbraw/zinc/99/57/30/562995730.db2.gz	NRDKFCWQKJPTEO-XMMPIXPASA-N	0	0	445.519	5.050	1	5		IKBFRN
CCCC[C@H](CC)C(=O)Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1	ZINC000013660892	562999572	/nfs/dbraw/zinc/99/95/72/562999572.db2.gz	RNUVUMIVCMHQOA-ZDUSSCGKSA-N	0	0	438.509	6.168	3	5		IKBFRN
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1c2ccccc2COc2ccc([N+](=O)[O-])cc21	ZINC000013735269	563002335	/nfs/dbraw/zinc/00/23/35/563002335.db2.gz	FJOMUBRSENJMKH-VWLOTQADSA-N	0	0	444.531	6.505	1	5		IKBFRN
CCCn1c2ccccc2nc1[C@H](C)Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1	ZINC000015937197	563019217	/nfs/dbraw/zinc/01/92/17/563019217.db2.gz	ZPESNRBDVQAQQF-ZDUSSCGKSA-N	0	0	441.944	6.305	3	5		IKBFRN
COc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1	ZINC000026381005	563031366	/nfs/dbraw/zinc/03/13/66/563031366.db2.gz	GVMUMUFKBRIFFY-UHFFFAOYSA-N	0	0	439.467	5.209	1	5		IKBFRN
COc1ccc(-c2cc(Oc3cccc([N+](=O)[O-])c3)nnc2-c2ccc(OC)cc2)cc1	ZINC000026404064	563031956	/nfs/dbraw/zinc/03/19/56/563031956.db2.gz	GHRIGRDDHLHSSG-UHFFFAOYSA-N	0	0	429.432	5.528	1	5		IKBFRN
Cc1ccc(C(=O)c2cn(Cc3c[nH]cn3)cc2-c2c3ccccc3cc3ccccc32)cc1	ZINC000026737320	563036138	/nfs/dbraw/zinc/03/61/38/563036138.db2.gz	UNDZMOLOMGDQES-UHFFFAOYSA-N	0	0	441.534	6.772	1	5		IKBFRN
O=[N+]([O-])c1ccccc1[C@H]1N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c3ccccc3[nH]c21	ZINC000026825821	563037081	/nfs/dbraw/zinc/03/70/81/563037081.db2.gz	ZDLSKZKPNCDHHD-XUZZJYLKSA-N	0	0	435.487	5.443	1	5		IKBFRN
CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C=C([N+](=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000026966355	563038359	/nfs/dbraw/zinc/03/83/59/563038359.db2.gz	AQVOTCCORNBNKJ-VLPUJBPJSA-N	0	0	430.633	6.061	1	5		IKBFRN
O=C(Cn1c2ccccc2c(=O)c2ccc(Cl)cc21)Nc1ccc(C(F)(F)F)cc1	ZINC000027534182	563043386	/nfs/dbraw/zinc/04/33/86/563043386.db2.gz	BRTFWVKNOIGLPT-UHFFFAOYSA-N	0	0	430.813	5.466	1	5		IKBFRN
Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCN(Cc1ccc([N+](=O)[O-])cc1)C2	ZINC000027881240	563047857	/nfs/dbraw/zinc/04/78/57/563047857.db2.gz	SEWMTNRRVHCFAL-UHFFFAOYSA-N	0	0	443.528	5.181	1	5		IKBFRN
O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)nc(NC3CCCCCC3)n2)cc1	ZINC000028339970	563052836	/nfs/dbraw/zinc/05/28/36/563052836.db2.gz	RDBYTTGSLVLIIU-UHFFFAOYSA-N	0	0	439.564	5.793	1	5		IKBFRN
O=C(Cc1ccc(Cl)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000028571175	563059228	/nfs/dbraw/zinc/05/92/28/563059228.db2.gz	CMFSZCCRKAIYJZ-LJQANCHMSA-N	0	0	425.897	5.230	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cccnc3)n2)cc1	ZINC000028707521	563062194	/nfs/dbraw/zinc/06/21/94/563062194.db2.gz	JTUKNZYACBWZPB-LJQANCHMSA-N	0	0	433.518	5.531	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cccnc3)n2)cc1	ZINC000028707523	563062195	/nfs/dbraw/zinc/06/21/95/563062195.db2.gz	JTUKNZYACBWZPB-IBGZPJMESA-N	0	0	433.518	5.531	1	5		IKBFRN
Nn1c(=O)c2c3ccccc3nc(-c3ccc(Cl)cc3)c2nc1-c1ccc(Cl)cc1	ZINC000028708393	563062255	/nfs/dbraw/zinc/06/22/55/563062255.db2.gz	ZYURPOJRRMIVJQ-UHFFFAOYSA-N	0	0	433.298	5.299	1	5		IKBFRN
COc1ccc(S(=O)(=O)Oc2c3cccc(Cl)c3cc3c(Cl)cccc32)cc1	ZINC000028826870	563066583	/nfs/dbraw/zinc/06/65/83/563066583.db2.gz	OGDWBJODPXLKPC-UHFFFAOYSA-N	0	0	433.312	6.076	1	5		IKBFRN
C[N+](C)(C)CCO[P@](=O)([O-])OCCCCC/C=C/C=C/C=C/C=C/c1ccccc1	ZINC000028868813	563067365	/nfs/dbraw/zinc/06/73/65/563067365.db2.gz	RCGDOVVFVRSMHN-AMXQBDPISA-O	0	0	434.537	5.769	1	5		IKBFRN
O=c1c2ccccc2nc2n1[C@@H](c1ccc([N+](=O)[O-])cc1)C2(c1ccccc1)c1ccccc1	ZINC000031904885	563083786	/nfs/dbraw/zinc/08/37/86/563083786.db2.gz	DJGZHXCAORGNPH-VWLOTQADSA-N	0	0	445.478	5.242	1	5		IKBFRN
O=C(Cn1c2ccccc2c(=O)c2cc(Cl)ccc21)Nc1cccc(C(F)(F)F)c1	ZINC000034859861	563088336	/nfs/dbraw/zinc/08/83/36/563088336.db2.gz	TUQFLYYCJMNHAF-UHFFFAOYSA-N	0	0	430.813	5.466	1	5		IKBFRN
CN(CCCNc1ccnc2cc(Cl)ccc21)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000035190744	563089479	/nfs/dbraw/zinc/08/94/79/563089479.db2.gz	ULKZVYWIEFLPMU-UHFFFAOYSA-N	0	0	433.295	5.024	1	5		IKBFRN
O=[N+]([O-])c1ccc(Oc2cc(NC3CCCCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000038148312	563096368	/nfs/dbraw/zinc/09/63/68/563096368.db2.gz	QNQXLWIFOXAOIU-UHFFFAOYSA-N	0	0	430.417	5.728	3	5		IKBFRN
COC(=O)[C@@H](Oc1ccc(C(C)(C)C)cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000039242734	563098987	/nfs/dbraw/zinc/09/89/87/563098987.db2.gz	RRELKJRZTYGZOO-QHCPKHFHSA-N	0	0	435.476	5.978	1	5		IKBFRN
COc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1	ZINC000040937479	563112972	/nfs/dbraw/zinc/11/29/72/563112972.db2.gz	YTJHVSRRUSWYOI-UHFFFAOYSA-N	0	0	439.880	5.402	1	5		IKBFRN
Cc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(C)cc5)cc4nc3c2)cc1	ZINC000043025576	563117446	/nfs/dbraw/zinc/11/74/46/563117446.db2.gz	SPWPURUAARVQIL-UHFFFAOYSA-N	0	0	445.522	6.509	1	5		IKBFRN
Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1c(Br)cccc21	ZINC000045245827	563126660	/nfs/dbraw/zinc/12/66/60/563126660.db2.gz	KLDPORRVVYLMRJ-UHFFFAOYSA-N	0	0	425.688	7.091	1	5		IKBFRN
COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5F)c4)cc3c2cc1OC	ZINC000045260686	563127747	/nfs/dbraw/zinc/12/77/47/563127747.db2.gz	QQLUKCAFNTXLHF-UHFFFAOYSA-N	0	0	441.466	5.327	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1	ZINC000049807851	563140224	/nfs/dbraw/zinc/14/02/24/563140224.db2.gz	GHECULMSYYJOBB-FQEVSTJZSA-N	0	0	431.330	5.991	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1	ZINC000049808135	563140251	/nfs/dbraw/zinc/14/02/51/563140251.db2.gz	XXYLLIHARBRABR-AREMUKBSSA-N	0	0	440.474	6.827	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1	ZINC000049816757	563140401	/nfs/dbraw/zinc/14/04/01/563140401.db2.gz	RMSGLBWSFHPNIN-HXUWFJFHSA-N	0	0	443.272	5.923	1	5		IKBFRN
CCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@@](=O)([O-])OCC[N+](C)(C)C)(C3)C2	ZINC000058582288	563145174	/nfs/dbraw/zinc/14/51/74/563145174.db2.gz	KYJAOBHFXDNLOI-OIRDZHBESA-O	0	0	446.589	5.010	1	5		IKBFRN
O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccc([N+](=O)[O-])cc1	ZINC000058583876	563145324	/nfs/dbraw/zinc/14/53/24/563145324.db2.gz	JJPXEFKUBDVJJP-UHFFFAOYSA-N	0	0	433.895	5.823	1	5		IKBFRN
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1	ZINC000059225811	563146438	/nfs/dbraw/zinc/14/64/38/563146438.db2.gz	UNSDYYRVBWTLHZ-UHFFFAOYSA-N	0	0	427.338	6.123	1	5		IKBFRN
O=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccc(F)cc3)n2)cc1	ZINC000064485693	563153666	/nfs/dbraw/zinc/15/36/66/563153666.db2.gz	QYUYXYJNPLQXGU-UHFFFAOYSA-N	0	0	427.395	5.304	1	5		IKBFRN
O=[N+]([O-])c1cnc(Nc2ccc3ccccc3c2)nc1Nc1ccc(Cl)c(Cl)c1	ZINC000064499191	563153785	/nfs/dbraw/zinc/15/37/85/563153785.db2.gz	PWAPPNCWHHLYBM-UHFFFAOYSA-N	0	0	426.263	6.332	1	5		IKBFRN
O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)cn1	ZINC000066078160	563157768	/nfs/dbraw/zinc/15/77/68/563157768.db2.gz	OHUPYMKANGSVHV-QGZVFWFLSA-N	0	0	428.222	5.334	1	5		IKBFRN
O=C(c1cc2ccccc2o1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000071319449	563162266	/nfs/dbraw/zinc/16/22/66/563162266.db2.gz	OEXBNRRLEMEOIV-OAQYLSRUSA-N	0	0	429.407	5.472	1	5		IKBFRN
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CN(c3ccccc3)C[C@@H]2C1	ZINC000072112445	563163421	/nfs/dbraw/zinc/16/34/21/563163421.db2.gz	RDNXZSXVOLGHMP-IBGZPJMESA-N	0	0	440.543	5.223	1	5		IKBFRN
CCOP(=O)(OCC)[C@@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccncc2)cc1	ZINC000073198479	563169986	/nfs/dbraw/zinc/16/99/86/563169986.db2.gz	NQKSZCVVRJGHPS-JOCHJYFZSA-N	0	0	441.424	6.034	1	5		IKBFRN
Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3ccc(Cl)cc3cc2c1=O	ZINC000084670050	563175141	/nfs/dbraw/zinc/17/51/41/563175141.db2.gz	MLVGIHYRMFSXEC-DHZHZOJOSA-N	0	0	428.879	5.363	1	5		IKBFRN
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CCN(Cc1ccccc1)C3	ZINC000095560032	563182033	/nfs/dbraw/zinc/18/20/33/563182033.db2.gz	FUKVADLKNXJUSB-UHFFFAOYSA-N	0	0	443.543	5.586	1	5		IKBFRN
CC(C)(C)CC(C)(C)Nc1c(-c2cc3cccc4ccc5cccc2c5c43)nc2ccccn21	ZINC000095562023	563182601	/nfs/dbraw/zinc/18/26/01/563182601.db2.gz	MXNYDSXAKCSLEX-UHFFFAOYSA-N	0	0	445.610	8.525	1	5		IKBFRN
COc1cc(Cl)c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1[N+](=O)[O-]	ZINC000095583083	563188203	/nfs/dbraw/zinc/18/82/03/563188203.db2.gz	GUAJLZYOEVWFKZ-UHFFFAOYSA-N	0	0	439.880	5.786	1	5		IKBFRN
CN1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)s1	ZINC000095585183	563188814	/nfs/dbraw/zinc/18/88/14/563188814.db2.gz	HFGIRECQEHNHAO-DEOSSOPVSA-N	0	0	441.512	6.119	1	5		IKBFRN
Cc1cccn2c1nc(-c1ccc(F)cc1)c2-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(N)n1	ZINC000095590695	563190105	/nfs/dbraw/zinc/19/01/05/563190105.db2.gz	QYKZCQUMGRWYNA-UHFFFAOYSA-N	0	0	440.438	5.063	1	5		IKBFRN
CCCCCCNc1c(=O)nc2c3cccc4c3c(ccc4Sc3ccc(OC)cc3)c1-2	ZINC000095595091	563191243	/nfs/dbraw/zinc/19/12/43/563191243.db2.gz	KAVJRUFVDNKWQL-UHFFFAOYSA-N	0	0	442.584	6.881	1	5		IKBFRN
O=c1nc2c3cccc4c3c(ccc4N3CCSCC3)c-2c1NCCCc1ccccc1	ZINC000095596887	563191699	/nfs/dbraw/zinc/19/16/99/563191699.db2.gz	UIMDYSCARYVYQT-UHFFFAOYSA-N	0	0	439.584	5.327	1	5		IKBFRN
O=C(CCc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000096258312	563196534	/nfs/dbraw/zinc/19/65/34/563196534.db2.gz	NSGFXAJMYZBCCL-UHFFFAOYSA-N	0	0	432.483	5.054	1	5		IKBFRN
O=C(CCCc1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000096258302	563196551	/nfs/dbraw/zinc/19/65/51/563196551.db2.gz	GAJPPJXZSOIUSJ-UHFFFAOYSA-N	0	0	446.510	5.444	1	5		IKBFRN
O=c1c2cccc3c(Nc4ccc(Br)cn4)ccc(c4nc5ccccc5n41)c32	ZINC000096934434	563199296	/nfs/dbraw/zinc/19/92/96/563199296.db2.gz	ZFLZQWAWUWHUFW-UHFFFAOYSA-N	0	0	441.288	5.493	1	5		IKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(-c2ccccc2)cc1	ZINC000049807814	581101381	/nfs/dbraw/zinc/10/13/81/581101381.db2.gz	QREDJWIIDQVKDI-SANMLTNESA-N	0	0	428.532	6.896	1	5		IKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(-c2ccccc2)cc1	ZINC000049807815	581101387	/nfs/dbraw/zinc/10/13/87/581101387.db2.gz	QREDJWIIDQVKDI-AREMUKBSSA-N	0	0	428.532	6.896	1	5		IKBFRN