smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]	ZINC000013560032	562994074	/nfs/dbraw/zinc/99/40/74/562994074.db2.gz	KCQIZWWVFUPGSJ-UHFFFAOYSA-N	0	0	436.490	3.955	1	5		IHBFRN
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5cc6ccccc6cc5oc2c34)C1	ZINC000013781606	563006638	/nfs/dbraw/zinc/00/66/38/563006638.db2.gz	QULXAJAMUPGPBY-AWEZNQCLSA-N	0	0	431.423	3.727	1	5		IHBFRN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000013878916	563013675	/nfs/dbraw/zinc/01/36/75/563013675.db2.gz	XLSJJURYPDVBLH-HXUWFJFHSA-N	0	0	436.443	3.693	3	5		IHBFRN
O=C1c2cc(Br)cc(Br)c2N(Cc2ccccc2[N+](=O)[O-])C1=O	ZINC000028711815	563062782	/nfs/dbraw/zinc/06/27/82/563062782.db2.gz	SXWARTPFLUCWOQ-UHFFFAOYSA-N	0	0	440.047	3.849	1	5		IHBFRN
COc1cc(Nc2ncc3c(C)nc(-c4ccccc4[N+](=O)[O-])n3n2)cc(OC)c1OC	ZINC000045497966	563134609	/nfs/dbraw/zinc/13/46/09/563134609.db2.gz	AHLIMUMCWAPZNP-UHFFFAOYSA-N	0	0	436.428	3.777	1	5		IHBFRN
COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ccccc4)CC3)c(N)cc1c2=O	ZINC000045506393	563134892	/nfs/dbraw/zinc/13/48/92/563134892.db2.gz	SACCETZGSKQLCM-UHFFFAOYSA-N	0	0	444.535	3.618	1	5		IHBFRN
O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(c2ccccc2)CC1	ZINC000008666740	562960589	/nfs/dbraw/zinc/96/05/89/562960589.db2.gz	TYBHWICPGMNIQM-UHFFFAOYSA-N	0	0	434.499	3.963	3	5		IHBFRN
Cc1cc[nH+]c(NCCCCCCC(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1	ZINC000013472626	562988094	/nfs/dbraw/zinc/98/80/94/562988094.db2.gz	QXUZEPOJJWMXPE-LJQANCHMSA-N	0	0	428.489	3.993	1	5		IHBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCC2)c([N+](=O)[O-])c1	ZINC000013878913	563013689	/nfs/dbraw/zinc/01/36/89/563013689.db2.gz	IYXCJAGBRHSYPL-QFIPXVFZSA-N	0	0	446.507	3.988	3	5		IHBFRN
Cc1ccccc1CNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000013878882	563013710	/nfs/dbraw/zinc/01/37/10/563013710.db2.gz	GLSAHLIHFPLYJF-OAQYLSRUSA-N	0	0	432.480	3.862	3	5		IHBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000026831998	563037230	/nfs/dbraw/zinc/03/72/30/563037230.db2.gz	CIDPJZSQXXPGQS-JWQCQUIFSA-N	0	0	447.487	3.990	1	5		IHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OC2Cc3ccccc3C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049111179	563138235	/nfs/dbraw/zinc/13/82/35/563138235.db2.gz	AHZXPHRYECMLHI-QHCPKHFHSA-N	0	0	448.475	3.713	1	5		IHBFRN
O=[N+]([O-])c1cccnc1N1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1	ZINC000064560502	563156328	/nfs/dbraw/zinc/15/63/28/563156328.db2.gz	NYYSRVGSIGKUFY-UHFFFAOYSA-N	0	0	426.908	3.816	1	5		IHBFRN
O=c1nc(NCc2ccc3c(c2)OCCO3)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-]	ZINC000095575286	563185628	/nfs/dbraw/zinc/18/56/28/563185628.db2.gz	YYPMHJWXVYYLET-UHFFFAOYSA-N	0	0	439.371	3.967	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N+]2([O-])C1	ZINC000095919355	291373220	/nfs/dbraw/zinc/37/32/20/291373220.db2.gz	RDIYSMMXFMAATE-LSIVGDAKSA-N	0	0	448.668	3.582	1	5	biogenic,in-vitro	IHBFRN
O=C(NC1CCCC1)c1cc2c(=O)n3ccccc3nc2nc1NCCc1ccccc1	ZINC000013519033	562991252	/nfs/dbraw/zinc/99/12/52/562991252.db2.gz	ZDPPTONSZIAYBP-UHFFFAOYSA-N	0	0	427.508	3.570	1	5		IHBFRN
COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc43)CC2)cc1[N+](=O)[O-]	ZINC000013643842	562998678	/nfs/dbraw/zinc/99/86/78/562998678.db2.gz	KZRNXNCVTREXNC-UHFFFAOYSA-N	0	0	436.512	3.657	1	5		IHBFRN
CCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1	ZINC000013861193	563012704	/nfs/dbraw/zinc/01/27/04/563012704.db2.gz	RZNUCHDVWZRVTL-UHFFFAOYSA-N	0	0	449.519	3.891	1	5		IHBFRN
COc1cc(Cc2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc32)cc(OC)c1OC	ZINC000040564974	563104781	/nfs/dbraw/zinc/10/47/81/563104781.db2.gz	JHZIFBXWDHNHKI-UHFFFAOYSA-N	0	0	447.447	3.911	1	5		IHBFRN
O=C(c1cccc(Cl)c1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1	ZINC000040865539	563108701	/nfs/dbraw/zinc/10/87/01/563108701.db2.gz	LQWGFGKUXZGEET-UHFFFAOYSA-N	0	0	435.918	3.791	1	5		IHBFRN
COC(=O)N1CCN2Cc3c4ccc(OC)cc4c4cc(OC)c(OC)cc4c3C[C@H]2C1	ZINC000072113828	563163667	/nfs/dbraw/zinc/16/36/67/563163667.db2.gz	YVMBXKMLIFSGIQ-HNNXBMFYSA-N	0	0	436.508	3.828	1	5		IHBFRN
CCCn1cc2c(n1)nc(NC(=O)Nc1ccc([N+](=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472350	562987921	/nfs/dbraw/zinc/98/79/21/562987921.db2.gz	FMBRLWKPOKELMV-UHFFFAOYSA-N	0	0	447.415	3.696	1	5		IHBFRN
CC(C)Nc1ccc([C@@H](CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000013878938	563013687	/nfs/dbraw/zinc/01/36/87/563013687.db2.gz	IYYWYJJJLKZLMM-MRXNPFEDSA-N	0	0	449.305	3.524	3	5		IHBFRN
C[C@@H](n1cnc2cc3ccccc3cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000029557648	563082191	/nfs/dbraw/zinc/08/21/91/563082191.db2.gz	HTEUMIOJZBDWAG-OYLFLEFRSA-N	0	0	447.445	3.568	1	5		IHBFRN
O=C(CSc1nnnn1-c1cccc(Cl)c1Cl)Nc1ccccc1[N+](=O)[O-]	ZINC000033817034	563084710	/nfs/dbraw/zinc/08/47/10/563084710.db2.gz	CBMITOXKYOEQBS-UHFFFAOYSA-N	0	0	425.257	3.608	1	5		IHBFRN
O=C(NN1C(=O)CS[C@@H]1c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)n[nH]1	ZINC000084671919	563175379	/nfs/dbraw/zinc/17/53/79/563175379.db2.gz	RYNYTHPTWIAVTQ-LJQANCHMSA-N	0	0	443.872	3.557	1	5		IHBFRN
O=C(NN1C(=O)CS[C@@H]1c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)n[nH]1	ZINC000084690091	563176308	/nfs/dbraw/zinc/17/63/08/563176308.db2.gz	IMEIDOSSDXQVGU-LJQANCHMSA-N	0	0	443.872	3.557	1	5		IHBFRN
CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000084706555	563176946	/nfs/dbraw/zinc/17/69/46/563176946.db2.gz	RVSMHOADONLESA-KRWDZBQOSA-N	0	0	432.420	3.968	1	5		IHBFRN
O=C(COc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000096258332	563196544	/nfs/dbraw/zinc/19/65/44/563196544.db2.gz	SNYMHCSGZZKMAB-UHFFFAOYSA-N	0	0	435.443	3.895	1	5		IHBFRN
COc1ccc(CCN2C(=S)N[C@@H]3C[C@@]2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC	ZINC000008671872	569469999	/nfs/dbraw/zinc/46/99/99/569469999.db2.gz	TXMIREQOUMZOEL-IIBYNOLFSA-N	0	0	429.498	3.585	1	5		IHBFRN
C[C@@H]1C[C@@H](O)[C@H]2[C@H](C)[C@@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3C[N@+]2([O-])C1)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@H](O)C5	ZINC000255225804	717171727	/nfs/dbraw/zinc/17/17/27/717171727.db2.gz	LGEKLFARCHYXFX-ZZKIJAJTSA-N	0	0	445.644	3.611	1	5		IHBFRN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000013878917	563013678	/nfs/dbraw/zinc/01/36/78/563013678.db2.gz	XLSJJURYPDVBLH-FQEVSTJZSA-N	0	0	436.443	3.693	3	5		IHBFRN
Cc1cccc(CNc2ccc([C@H](CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])c1	ZINC000013878905	563013684	/nfs/dbraw/zinc/01/36/84/563013684.db2.gz	XFRXPOPJGPABJE-NRFANRHFSA-N	0	0	432.480	3.862	3	5		IHBFRN
CCOC(=O)C1=C(C)NC(Cn2ccnc2)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000027736639	563046485	/nfs/dbraw/zinc/04/64/85/563046485.db2.gz	XTNTUTBUNSWCMR-QGWGWZPUSA-N	0	0	440.456	3.673	1	5		IHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2CO)ccc1O	ZINC000032150793	563084178	/nfs/dbraw/zinc/08/41/78/563084178.db2.gz	LRBDQYXCSFVISO-TZIWHRDSSA-N	0	0	436.416	3.542	1	5		IHBFRN
CN(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cn1	ZINC000049047606	563136651	/nfs/dbraw/zinc/13/66/51/563136651.db2.gz	HNUCSABEXNUOIE-UUILKARUSA-N	0	0	444.451	3.962	1	5		IHBFRN
O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc2cc3ccccc3cc2c1	ZINC000049808522	563140318	/nfs/dbraw/zinc/14/03/18/563140318.db2.gz	XSSAJCASNQNVCP-UHFFFAOYSA-N	0	0	425.531	3.529	1	5		IHBFRN
O=C([C@H]1CCCCN1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000066166185	563159767	/nfs/dbraw/zinc/15/97/67/563159767.db2.gz	KYMSQAJQZFABLS-JOCHJYFZSA-N	0	0	442.947	3.952	1	5		IHBFRN
O=C([C@@H]1CCCCN1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000066166875	563159796	/nfs/dbraw/zinc/15/97/96/563159796.db2.gz	UAVVWGVYWGLLEB-QFIPXVFZSA-N	0	0	442.947	3.952	1	5		IHBFRN
O=C(Nc1cccc(-c2ccc(C(F)(F)F)nc2)c1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000082156779	563173699	/nfs/dbraw/zinc/17/36/99/563173699.db2.gz	JQDCTOBPVLNTLN-AWEZNQCLSA-N	0	0	449.345	3.882	1	5		IHBFRN
O=C(NN1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)n[nH]1	ZINC000084671920	563175375	/nfs/dbraw/zinc/17/53/75/563175375.db2.gz	RYNYTHPTWIAVTQ-IBGZPJMESA-N	0	0	443.872	3.557	1	5		IHBFRN
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc32)cc1Cl	ZINC000013834384	563011958	/nfs/dbraw/zinc/01/19/58/563011958.db2.gz	KGPMJJWZVHSQOG-UHFFFAOYSA-N	0	0	443.891	3.773	1	5		IHBFRN
COc1ccc2c(c1)[nH]c1c(C(=O)NCCc3ccc(OC)c(OC)c3)cccc1c2=O	ZINC000028713700	563063162	/nfs/dbraw/zinc/06/31/62/563063162.db2.gz	RRRJUZUVULGLAB-UHFFFAOYSA-N	0	0	432.476	3.680	1	5		IHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2CO)ccc1O	ZINC000032150789	563084239	/nfs/dbraw/zinc/08/42/39/563084239.db2.gz	LRBDQYXCSFVISO-CTNGQTDRSA-N	0	0	436.416	3.542	1	5		IHBFRN
Cc1cc(C)n2nc(SCc3nnc(SCc4ccc([N+](=O)[O-])cc4)o3)nc2n1	ZINC000040413007	563101923	/nfs/dbraw/zinc/10/19/23/563101923.db2.gz	DMRBVTCHYBRKSK-UHFFFAOYSA-N	0	0	429.487	3.617	1	5		IHBFRN
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC[C@@H](O)[C@@H](O)CC3	ZINC000043061826	563117663	/nfs/dbraw/zinc/11/76/63/563117663.db2.gz	VDNWEMSOQYMEDL-UXHICEINSA-N	0	0	425.488	3.661	1	5		IHBFRN
COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(N)=O)cc3)c(=O)c2c1	ZINC000058569163	563144684	/nfs/dbraw/zinc/14/46/84/563144684.db2.gz	YJOCLYCUGNNODF-LFYBBSHMSA-N	0	0	442.431	3.572	1	5		IHBFRN
O=[N+]([O-])c1c(CS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(Br)cn21	ZINC000096939366	563199954	/nfs/dbraw/zinc/19/99/54/563199954.db2.gz	LTYFJVOTHJCQDZ-UHFFFAOYSA-N	0	0	430.667	3.632	1	5		IHBFRN
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)C[C@]1(O)c1ccccc1	ZINC000005807965	562944719	/nfs/dbraw/zinc/94/47/19/562944719.db2.gz	LRCOUHYBNBBCLE-NRFANRHFSA-N	0	0	441.827	3.702	1	5		IHBFRN
O=C(NCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc2ccccc21	ZINC000013443357	562986622	/nfs/dbraw/zinc/98/66/22/562986622.db2.gz	HSBKAXRQTARVMQ-UHFFFAOYSA-N	0	0	442.497	3.628	1	5		IHBFRN
CCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000013559485	562994008	/nfs/dbraw/zinc/99/40/08/562994008.db2.gz	JYIHYGBCNAMGBZ-IBGZPJMESA-N	0	0	440.374	3.975	1	5		IHBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCC2CC2)c([N+](=O)[O-])c1	ZINC000013878861	563013700	/nfs/dbraw/zinc/01/37/00/563013700.db2.gz	JTFJDWQPBJWCRF-QFIPXVFZSA-N	0	0	446.507	3.845	3	5		IHBFRN
CC(C)c1ccc2nc3ccc(C(=O)NCCCCOc4cccnc4)cn3c(=O)c2c1	ZINC000029560454	563082312	/nfs/dbraw/zinc/08/23/12/563082312.db2.gz	WAZRIVIKYVFBOI-UHFFFAOYSA-N	0	0	430.508	3.955	1	5		IHBFRN
Cn1cc(N(Cc2ccc(CO)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1	ZINC000040933232	563112193	/nfs/dbraw/zinc/11/21/93/563112193.db2.gz	YIOMJUPBPLUQTK-UHFFFAOYSA-N	0	0	434.496	4.000	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1csc(-c3ccc(C(F)(F)F)cc3)n1)C2	ZINC000045317223	563129954	/nfs/dbraw/zinc/12/99/54/563129954.db2.gz	SNSKBCTUIZWSPD-ZDUSSCGKSA-N	0	0	426.376	3.911	1	5		IHBFRN
CS(=O)(=O)N(COC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1Oc1ccccc1	ZINC000072181735	563167337	/nfs/dbraw/zinc/16/73/37/563167337.db2.gz	LHJBPQQXLJKNPO-UHFFFAOYSA-N	0	0	442.449	3.968	1	5		IHBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OCCN1CCOCC1	ZINC000095581613	563187677	/nfs/dbraw/zinc/18/76/77/563187677.db2.gz	CXEIYLWLMNAHNO-UHFFFAOYSA-N	0	0	440.283	3.865	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@+]2([O-])C1	ZINC000255197643	717170979	/nfs/dbraw/zinc/17/09/79/717170979.db2.gz	BBAXNNBTFRECAH-UXXUAAITSA-N	0	0	447.660	3.691	1	5		IHBFRN
O=C([O-])c1cn2c3ccc4ccccc4c3oc3c(N4CC[NH2+]CC4)c(F)cc(c1=O)c32	ZINC000013781608	563006630	/nfs/dbraw/zinc/00/66/30/563006630.db2.gz	OFSSGQKADLOQFS-UHFFFAOYSA-N	0	0	431.423	3.599	1	5		IHBFRN
CC(=O)Nc1ccc(C2=NN[C@@](C)(C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)cc1	ZINC000028710381	563062473	/nfs/dbraw/zinc/06/24/73/563062473.db2.gz	FPUAWRPFLJJPKB-LJQANCHMSA-N	0	0	449.389	3.667	1	5		IHBFRN
Cc1occc(=O)c1OCCCCCOc1c(C)n(-c2ccc([N+](=O)[O-])cc2)ccc1=O	ZINC000028712738	563062952	/nfs/dbraw/zinc/06/29/52/563062952.db2.gz	BLVBZUDFNRUKFR-UHFFFAOYSA-N	0	0	440.452	3.944	1	5		IHBFRN
COc1ccc(Cc2cc(C3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc(N)n2)cc1	ZINC000028762076	563063767	/nfs/dbraw/zinc/06/37/67/563063767.db2.gz	COAOCDHONUETOD-UHFFFAOYSA-N	0	0	447.495	3.586	1	5		IHBFRN
COC(=O)/C=C(\C(=O)OC)c1c2ccccc2c2c(OC)c(OC)cc3c2c1N(C)CC3	ZINC000031829670	563083522	/nfs/dbraw/zinc/08/35/22/563083522.db2.gz	OAKKXCBZUINRQN-LGMDPLHJSA-N	0	0	435.476	3.732	1	5		IHBFRN
O=C(CSc1nnnn1-c1cc(Cl)ccc1Cl)Nc1ccccc1[N+](=O)[O-]	ZINC000034817562	563087984	/nfs/dbraw/zinc/08/79/84/563087984.db2.gz	FJBZBBBUUMYHAK-UHFFFAOYSA-N	0	0	425.257	3.608	1	5		IHBFRN
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C(=O)CC)cc3)c2[N+](=O)[O-])CC1	ZINC000040422019	563102285	/nfs/dbraw/zinc/10/22/85/563102285.db2.gz	QTRCOWZRXOCIHP-UHFFFAOYSA-N	0	0	428.445	3.549	1	5		IHBFRN
COc1ccc([C@H]2CC(Nc3nc4ccc([N+](=O)[O-])cc4s3)=NN2C(C)=O)cc1O	ZINC000045254249	563127006	/nfs/dbraw/zinc/12/70/06/563127006.db2.gz	YGFNDUDUGKYPMX-CQSZACIVSA-N	0	0	427.442	3.638	1	5		IHBFRN
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5ccc6ccccc6c5oc2c34)C1	ZINC000013781604	563006625	/nfs/dbraw/zinc/00/66/25/563006625.db2.gz	XEKVSFQOGQZWKU-ZDUSSCGKSA-N	0	0	431.423	3.727	1	5		IHBFRN
[NH3+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5ccc6ccccc6c5oc2c34)C1	ZINC000013781603	563006647	/nfs/dbraw/zinc/00/66/47/563006647.db2.gz	XEKVSFQOGQZWKU-CYBMUJFWSA-N	0	0	431.423	3.727	1	5		IHBFRN
CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO	ZINC000016052255	563020791	/nfs/dbraw/zinc/02/07/91/563020791.db2.gz	CEAYRKIZESVQSN-UHFFFAOYSA-N	0	0	440.456	3.531	1	5	in-vivo	IHBFRN
CCOC(=O)c1cc(NC(=O)c2cccc(N)c2)cc(NC(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000027317100	563041475	/nfs/dbraw/zinc/04/14/75/563041475.db2.gz	CDMAYDWVMVDDEB-UHFFFAOYSA-N	0	0	448.435	3.858	1	5		IHBFRN
Cc1ccc(CSc2nnc(CSc3nc4nc(C)ccn4n3)o2)c([N+](=O)[O-])c1	ZINC000040407689	563101405	/nfs/dbraw/zinc/10/14/05/563101405.db2.gz	KHLAUKCSQNCFRE-UHFFFAOYSA-N	0	0	429.487	3.617	1	5		IHBFRN
O=c1c(C=C(c2nn[nH]n2)c2ccc([N+](=O)[O-])cc2)coc2ccc(Br)cc12	ZINC000040424522	563102981	/nfs/dbraw/zinc/10/29/81/563102981.db2.gz	GBEXQHQSVOQFLV-AUWJEWJLSA-N	0	0	440.213	3.566	1	5		IHBFRN
COc1ccccc1/C(Cl)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1	ZINC000072178382	563166201	/nfs/dbraw/zinc/16/62/01/563166201.db2.gz	HIPQNDSCOPCCGX-HNENSFHCSA-N	0	0	429.860	3.563	1	5		IHBFRN
O=C1CNC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587500	562995717	/nfs/dbraw/zinc/99/57/17/562995717.db2.gz	HMCINQLPQKMKSL-OAQYLSRUSA-N	0	0	446.463	3.589	1	5		IHBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1	ZINC000013878846	563013588	/nfs/dbraw/zinc/01/35/88/563013588.db2.gz	DDCAEUZTHGGZME-LJQANCHMSA-N	0	0	444.919	3.878	3	5		IHBFRN
CCN(CC)CC(=O)Nc1cc2[nH]c(CN(CC)CC)nc2c2c(=O)c3ccccc3oc12	ZINC000029056731	563073479	/nfs/dbraw/zinc/07/34/79/563073479.db2.gz	ZZRUWWMTVCNLDS-UHFFFAOYSA-N	0	0	449.555	3.945	1	5		IHBFRN
CCc1ccc(NC(=O)Cc2cs/c(=N\c3ccc([N+](=O)[O-])cc3OC)n2C)cc1	ZINC000029124760	563074190	/nfs/dbraw/zinc/07/41/90/563074190.db2.gz	VPUYEYHWFANTLD-LNVKXUELSA-N	0	0	426.498	3.979	1	5		IHBFRN
COc1ccc(Br)c(-c2nnc3n2N[C@H](c2ccc([N+](=O)[O-])cc2)S3)c1	ZINC000073298033	563172140	/nfs/dbraw/zinc/17/21/40/563172140.db2.gz	NZPLZRLJWJUWDI-HNNXBMFYSA-N	0	0	434.275	3.972	1	5		IHBFRN
O=C([O-])c1cn2c3cc4ccccc4cc3oc3c(N4CC[NH2+]CC4)c(F)cc(c1=O)c32	ZINC000013781609	563006613	/nfs/dbraw/zinc/00/66/13/563006613.db2.gz	QXXTYULODZEBMY-UHFFFAOYSA-N	0	0	431.423	3.599	1	5		IHBFRN
O=[N+]([O-])c1ccc(CO)c([S@@](=O)c2nc(-c3cnc4ccc(Cl)cn43)cs2)c1	ZINC000028640419	563060183	/nfs/dbraw/zinc/06/01/83/563060183.db2.gz	MTPAGVJBMJGOMM-NDEPHWFRSA-N	0	0	434.886	3.678	1	5		IHBFRN
Cc1c(=O)[nH]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc1Cc1c(F)cccc1F	ZINC000028862922	563066943	/nfs/dbraw/zinc/06/69/43/563066943.db2.gz	RVBZJHHSRPMADC-UHFFFAOYSA-N	0	0	431.420	3.831	1	5		IHBFRN
COC(=O)C1(Cc2cc(-c3ccc([N+](=O)[O-])cc3)no2)CCN(C(=O)OC(C)(C)C)CC1	ZINC000036384219	563094304	/nfs/dbraw/zinc/09/43/04/563094304.db2.gz	IIQUQUJBCXEWJO-UHFFFAOYSA-N	0	0	445.472	3.983	3	5		IHBFRN
C[C@@H]1C[C@@H](O)[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3C[N@@+]2([O-])C1)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@@H](O)C5	ZINC000255225803	717171722	/nfs/dbraw/zinc/17/17/22/717171722.db2.gz	LGEKLFARCHYXFX-UICCPFDRSA-N	0	0	445.644	3.611	1	5		IHBFRN
CC/C=C/OCn1c(=O)c2cc(OC)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4	ZINC000026985661	563038607	/nfs/dbraw/zinc/03/86/07/563038607.db2.gz	KYRVMHMKHSGUJD-AATRIKPKSA-N	0	0	435.436	3.742	1	5		IHBFRN
Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc([N+](=O)[O-])cc4)cc3c12	ZINC000028524302	563056436	/nfs/dbraw/zinc/05/64/36/563056436.db2.gz	NPJZYVVFCMODTB-UHFFFAOYSA-N	0	0	426.436	3.680	1	5		IHBFRN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(F)c(-c3c4c(ccc3O)OCO4)c2)c1	ZINC000040423531	563102720	/nfs/dbraw/zinc/10/27/20/563102720.db2.gz	KHACXTBABNRQKV-UHFFFAOYSA-N	0	0	432.385	3.636	1	5		IHBFRN
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000040753069	563106167	/nfs/dbraw/zinc/10/61/67/563106167.db2.gz	GUHGHMKLFSSHBU-KRWDZBQOSA-N	0	0	445.859	3.728	1	5		IHBFRN
CCOC(=O)CCCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3F)ccc2n1C	ZINC000049071849	563137930	/nfs/dbraw/zinc/13/79/30/563137930.db2.gz	HFDVDJLZRRQGEW-UHFFFAOYSA-N	0	0	428.420	3.759	1	5		IHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccc(F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049784434	563139709	/nfs/dbraw/zinc/13/97/09/563139709.db2.gz	JFLATWYOHSKCDI-OAQYLSRUSA-N	0	0	440.427	3.885	1	5		IHBFRN
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCN(C(=O)N(C)C)C[C@H]2C1	ZINC000072112478	563163431	/nfs/dbraw/zinc/16/34/31/563163431.db2.gz	MVDKBMSSQVKYIM-MRXNPFEDSA-N	0	0	449.551	3.743	1	5		IHBFRN
O=[N+]([O-])c1ccccc1S(=O)(=O)n1c2ccccc2nc1SCc1ccccn1	ZINC000026507923	563033099	/nfs/dbraw/zinc/03/30/99/563033099.db2.gz	KUYPLEOFUHIBSL-UHFFFAOYSA-N	0	0	426.479	3.869	1	5		IHBFRN
O=C(CSc1nnnn1-c1c(Cl)cccc1Cl)Nc1ccccc1[N+](=O)[O-]	ZINC000033817052	563084700	/nfs/dbraw/zinc/08/47/00/563084700.db2.gz	IKTAMSAWIHAMIB-UHFFFAOYSA-N	0	0	425.257	3.608	1	5		IHBFRN
O=C(Oc1cccc(I)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O	ZINC000040392162	563099947	/nfs/dbraw/zinc/09/99/47/563099947.db2.gz	PCEAXDQCRCCSRJ-UHFFFAOYSA-N	0	0	437.145	3.525	1	5		IHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049113899	563138639	/nfs/dbraw/zinc/13/86/39/563138639.db2.gz	HUCHXYSMXCKWIP-IBGZPJMESA-N	0	0	428.466	3.808	1	5		IHBFRN
COc1ccc(Br)c(-c2nnc3n2N[C@@H](c2ccc([N+](=O)[O-])cc2)S3)c1	ZINC000073298036	563172130	/nfs/dbraw/zinc/17/21/30/563172130.db2.gz	NZPLZRLJWJUWDI-OAHLLOKOSA-N	0	0	434.275	3.972	1	5		IHBFRN
COC(=O)c1c(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cnn1CCc1ccccc1	ZINC000096283168	563197176	/nfs/dbraw/zinc/19/71/76/563197176.db2.gz	HRNHDIVPSSXCAR-UHFFFAOYSA-N	0	0	440.481	3.551	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@@H]4C[C@H](O)CC[C@@]54C)[C@H]3C[N+]2([O-])C1	ZINC000095912505	291373214	/nfs/dbraw/zinc/37/32/14/291373214.db2.gz	BBAXNNBTFRECAH-YCYFLLHPSA-N	0	0	447.660	3.691	1	5	biogenic,in-vitro	IHBFRN
Cc1nc2ccc(Cl)cn2c1-c1ccn(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1	ZINC000028640708	563060175	/nfs/dbraw/zinc/06/01/75/563060175.db2.gz	QIKXXCYXJXZMOW-UHFFFAOYSA-N	0	0	431.861	3.613	1	5		IHBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCNc2ccnc3cc(Cl)ccc32)cc1	ZINC000035190803	563089549	/nfs/dbraw/zinc/08/95/49/563089549.db2.gz	KRRTXOQYEGZBNQ-UHFFFAOYSA-N	0	0	434.905	3.967	1	5		IHBFRN
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000040585288	563105542	/nfs/dbraw/zinc/10/55/42/563105542.db2.gz	GROMXTKIGYUASF-MRXNPFEDSA-N	0	0	445.859	3.728	1	5		IHBFRN
Nn1c(=O)c2cc(-c3ccccc3)sc2nc1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000040864822	563108626	/nfs/dbraw/zinc/10/86/26/563108626.db2.gz	XHGXBNGWZUFKNS-UHFFFAOYSA-N	0	0	441.450	3.806	1	5		IHBFRN
CCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]	ZINC000008683036	562961823	/nfs/dbraw/zinc/96/18/23/562961823.db2.gz	QOIZVPXCIKQNNN-UHFFFAOYSA-N	0	0	428.430	3.524	3	5		IHBFRN
[NH3+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5cc6ccccc6cc5oc2c34)C1	ZINC000013781605	563006626	/nfs/dbraw/zinc/00/66/26/563006626.db2.gz	QULXAJAMUPGPBY-CQSZACIVSA-N	0	0	431.423	3.727	1	5		IHBFRN
CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1cnc2c(c1)OCCN2	ZINC000014970341	563016529	/nfs/dbraw/zinc/01/65/29/563016529.db2.gz	SOGONSJMRDJQLC-UHFFFAOYSA-N	0	0	432.455	3.685	1	5		IHBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@H](OC(C)=O)C(C)(C)O2	ZINC000026835779	563037385	/nfs/dbraw/zinc/03/73/85/563037385.db2.gz	CIDPJZSQXXPGQS-RPBOFIJWSA-N	0	0	447.487	3.990	1	5		IHBFRN
O=C(NCCCCc1cccnc1)c1ccc2nc3cc4c(cc3c(=O)n2c1)CCCC4	ZINC000029561689	563082414	/nfs/dbraw/zinc/08/24/14/563082414.db2.gz	QCXMZWWKTPQMCQ-UHFFFAOYSA-N	0	0	426.520	3.874	1	5		IHBFRN
O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1	ZINC000040865541	563108727	/nfs/dbraw/zinc/10/87/27/563108727.db2.gz	RKEDCZUUZMKXDH-UHFFFAOYSA-N	0	0	435.918	3.791	1	5		IHBFRN
CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NC(C)C)CC2)c(F)c1	ZINC000040976620	563115372	/nfs/dbraw/zinc/11/53/72/563115372.db2.gz	JXMIFPFZTRWSEJ-UHFFFAOYSA-N	0	0	428.464	3.719	1	5		IHBFRN
COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2cccc([N+](=O)[O-])c2)sc1=O	ZINC000061907911	563148871	/nfs/dbraw/zinc/14/88/71/563148871.db2.gz	JBAJYRZOZDFNAI-UHFFFAOYSA-N	0	0	447.900	3.767	3	5		IHBFRN
O=C(CSc1nc(CN2CCCc3ccccc32)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1	ZINC000072176372	563165699	/nfs/dbraw/zinc/16/56/99/563165699.db2.gz	BEOMEWJPRKIXDO-UHFFFAOYSA-N	0	0	436.493	3.606	1	5		IHBFRN
Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O	ZINC000001619727	562923256	/nfs/dbraw/zinc/92/32/56/562923256.db2.gz	IXCOKHNAXJKOAZ-UHFFFAOYSA-N	0	0	440.303	3.622	1	5		IHBFRN
O=c1c2c3c(sc2nc2n1sc1nc4sc5c(c4c(=O)n12)CCCC5)CCCC3	ZINC000001655369	562924073	/nfs/dbraw/zinc/92/40/73/562924073.db2.gz	QQOXZYOZLNABPP-UHFFFAOYSA-N	0	0	440.575	3.951	1	5		IHBFRN
COc1ccc2c(c1)n(CCCO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)NC2=O	ZINC000001911548	562925368	/nfs/dbraw/zinc/92/53/68/562925368.db2.gz	IWZCQGXBQFPXKT-UHFFFAOYSA-N	0	0	427.460	3.714	1	5		IHBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCC2CC2)c([N+](=O)[O-])c1	ZINC000013878860	563013709	/nfs/dbraw/zinc/01/37/09/563013709.db2.gz	JTFJDWQPBJWCRF-JOCHJYFZSA-N	0	0	446.507	3.845	3	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cc(C(F)(F)F)ccn3)s1)C2	ZINC000045245212	563126392	/nfs/dbraw/zinc/12/63/92/563126392.db2.gz	JWQXJRRTWYNEDP-NSHDSACASA-N	0	0	426.376	3.911	1	5		IHBFRN
O=C([C@@H]1CCCCN1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000066166187	563159755	/nfs/dbraw/zinc/15/97/55/563159755.db2.gz	KYMSQAJQZFABLS-QFIPXVFZSA-N	0	0	442.947	3.952	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cc(-c3ccc(OC(F)(F)F)cc3)ccn1)C2	ZINC000066262920	563160944	/nfs/dbraw/zinc/16/09/44/563160944.db2.gz	CWVGCVRKLNJQBW-INIZCTEOSA-N	0	0	436.346	3.730	1	5		IHBFRN
O=C(NN1C(=O)CS[C@H]1c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)n[nH]1	ZINC000084690092	563176297	/nfs/dbraw/zinc/17/62/97/563176297.db2.gz	IMEIDOSSDXQVGU-IBGZPJMESA-N	0	0	443.872	3.557	1	5		IHBFRN
CS(=O)(=O)N1CC[C@@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1	ZINC000084690576	563176429	/nfs/dbraw/zinc/17/64/29/563176429.db2.gz	XDNLRNKGIKYYQK-HNNXBMFYSA-N	0	0	443.978	3.593	1	5		IHBFRN
O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000008671161	132289884	/nfs/dbraw/zinc/28/98/84/132289884.db2.gz	IMTLAJUSIIVOOU-UHFFFAOYSA-N	0	0	425.514	3.692	3	5	aggregator	IHBFRN
O=[N+]([O-])c1ccc2c(c1)ncnc2OCc1nnc(-c2ccccc2Br)o1	ZINC000002620747	562928529	/nfs/dbraw/zinc/92/85/29/562928529.db2.gz	WMBXXLUVJAZNPC-UHFFFAOYSA-N	0	0	428.202	3.930	3	5		IHBFRN
CCCCc1nc([N+](=O)[O-])c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013493348	562990933	/nfs/dbraw/zinc/99/09/33/562990933.db2.gz	OASGAPSLQWGZCS-UHFFFAOYSA-N	0	0	433.472	3.522	1	5		IHBFRN
O=[N+]([O-])c1cccc2[nH]c3c(ncnc3N3CCN(CCc4ccc(F)c(F)c4)CC3)c21	ZINC000013559659	562994035	/nfs/dbraw/zinc/99/40/35/562994035.db2.gz	FOTDWYFVTJDSLW-UHFFFAOYSA-N	0	0	438.438	3.662	1	5		IHBFRN
CC(C)Nc1ccc([C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-]	ZINC000013878919	563013685	/nfs/dbraw/zinc/01/36/85/563013685.db2.gz	PLCZKUOGDUKVFU-NRFANRHFSA-N	0	0	434.496	3.844	3	5		IHBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3ccccc3nc2SCc2ccccn2)cc1	ZINC000026501551	563032810	/nfs/dbraw/zinc/03/28/10/563032810.db2.gz	XIAFENNQGZOTBE-UHFFFAOYSA-N	0	0	426.479	3.869	1	5		IHBFRN
CCOC(=O)C1=C(C)NC(Cn2ccnc2)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000027736633	563046438	/nfs/dbraw/zinc/04/64/38/563046438.db2.gz	XTNTUTBUNSWCMR-ABDBUPHLSA-N	0	0	440.456	3.673	1	5		IHBFRN
COC(=O)c1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)c([N+](=O)[O-])c1	ZINC000035861307	563090212	/nfs/dbraw/zinc/09/02/12/563090212.db2.gz	ULYXEPBWPBZBRQ-PXNMLYILSA-N	0	0	430.394	3.506	1	5		IHBFRN
O=C(c1ccccc1Cl)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1	ZINC000040864674	563108613	/nfs/dbraw/zinc/10/86/13/563108613.db2.gz	BOMSATNYBMDEEB-UHFFFAOYSA-N	0	0	435.918	3.791	1	5		IHBFRN
COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc4c(c3)OCO4)n2)cc(OC)c1OC	ZINC000064503980	563153916	/nfs/dbraw/zinc/15/39/16/563153916.db2.gz	MMORSSDILAVTQN-UHFFFAOYSA-N	0	0	441.400	3.627	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2	ZINC000066251994	563160062	/nfs/dbraw/zinc/16/00/62/563160062.db2.gz	GSXVUXVAKTVPOV-INIZCTEOSA-N	0	0	436.346	3.730	1	5		IHBFRN
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@@]4(O)[C@@H]3C[N@@+]2([O-])C1	ZINC000255207595	717171223	/nfs/dbraw/zinc/17/12/23/717171223.db2.gz	DSFUTSUKQSCJSJ-MWBNJLJHSA-N	0	0	445.644	3.899	1	5		IHBFRN
CO[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@]1(Nc1ccc(C=O)cc1)OC	ZINC000001638886	562923469	/nfs/dbraw/zinc/92/34/69/562923469.db2.gz	IVWSZDFBKRCIFR-DNQXCXABSA-N	0	0	448.431	3.937	1	5		IHBFRN
CCOC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34	ZINC000026479695	563032219	/nfs/dbraw/zinc/03/22/19/563032219.db2.gz	UBPHDVARNXYGAA-LBPRGKRZSA-N	0	0	426.450	3.722	1	5		IHBFRN
COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(N)n2)cc1	ZINC000028762035	563063823	/nfs/dbraw/zinc/06/38/23/563063823.db2.gz	ITORXQCBXOWTAQ-UHFFFAOYSA-N	0	0	447.495	3.586	1	5		IHBFRN
CCOC(=O)CCCn1c2c(-c3ccccc3)nnn2c2c(c3ccccc3n2C)c1=O	ZINC000029054928	563073386	/nfs/dbraw/zinc/07/33/86/563073386.db2.gz	WIWJRZVDUNLONJ-UHFFFAOYSA-N	0	0	429.480	3.546	1	5		IHBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(CCC)CCC)cc1[N+](=O)[O-]	ZINC000029479904	563081042	/nfs/dbraw/zinc/08/10/42/563081042.db2.gz	NQPXTGUBHJHANM-UHFFFAOYSA-N	0	0	430.527	3.940	1	5		IHBFRN
Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(C)c1	ZINC000035827443	563090051	/nfs/dbraw/zinc/09/00/51/563090051.db2.gz	AGSVTLZNGJQSKY-UHFFFAOYSA-N	0	0	432.893	3.880	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)nc3)s1)C2	ZINC000045245436	563126555	/nfs/dbraw/zinc/12/65/55/563126555.db2.gz	ZQACPGIJJHFHLY-NSHDSACASA-N	0	0	426.376	3.911	1	5		IHBFRN
COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(F)cc1c2=O	ZINC000045506666	563134895	/nfs/dbraw/zinc/13/48/95/563134895.db2.gz	JYDHGEHFTYPISS-UHFFFAOYSA-N	0	0	448.498	3.570	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3)n1)C2	ZINC000066258797	563160327	/nfs/dbraw/zinc/16/03/27/563160327.db2.gz	CAOKUKJHHBJUPD-HNNXBMFYSA-N	0	0	436.346	3.730	1	5		IHBFRN
COc1cccc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1	ZINC000095568522	563183939	/nfs/dbraw/zinc/18/39/39/563183939.db2.gz	RNUJIKYQMQYIEV-UHFFFAOYSA-N	0	0	441.435	3.536	1	5		IHBFRN
Cc1ccccc1CNc1ccc([C@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000013878883	563013690	/nfs/dbraw/zinc/01/36/90/563013690.db2.gz	GLSAHLIHFPLYJF-NRFANRHFSA-N	0	0	432.480	3.862	3	5		IHBFRN
CC(C)Nc1ccc([C@H](CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000013878939	563013714	/nfs/dbraw/zinc/01/37/14/563013714.db2.gz	IYYWYJJJLKZLMM-INIZCTEOSA-N	0	0	449.305	3.524	3	5		IHBFRN
CC(=O)Nc1ccc(C2=NN[C@](C)(C(=O)Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)cc1	ZINC000028710382	563062441	/nfs/dbraw/zinc/06/24/41/563062441.db2.gz	FPUAWRPFLJJPKB-IBGZPJMESA-N	0	0	449.389	3.667	1	5		IHBFRN
CCC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1	ZINC000066259521	563160497	/nfs/dbraw/zinc/16/04/97/563160497.db2.gz	FSSRQFHBKPDCTJ-UHFFFAOYSA-N	0	0	435.458	3.939	1	5		IHBFRN
CN1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1	ZINC000003994910	132268559	/nfs/dbraw/zinc/26/85/59/132268559.db2.gz	ZAAADFRBKDKWGO-UHFFFAOYSA-N	0	0	426.908	3.598	1	5		IHBFRN
CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN[C@@H](CO)C2)cc1[N+](=O)[O-]	ZINC000013863821	563013488	/nfs/dbraw/zinc/01/34/88/563013488.db2.gz	UDMVPCPDQWLIDT-XSFOEPMVSA-N	0	0	441.553	3.675	1	5		IHBFRN
CC(C)Nc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-]	ZINC000013878918	563013707	/nfs/dbraw/zinc/01/37/07/563013707.db2.gz	PLCZKUOGDUKVFU-OAQYLSRUSA-N	0	0	434.496	3.844	3	5		IHBFRN
Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1	ZINC000036152473	563091436	/nfs/dbraw/zinc/09/14/36/563091436.db2.gz	OMFUESMBFNGLKS-UHFFFAOYSA-N	0	0	432.893	3.880	1	5		IHBFRN
COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000040565219	563104800	/nfs/dbraw/zinc/10/48/00/563104800.db2.gz	TZOIXBYIDMCFDD-JWQCQUIFSA-N	0	0	447.487	3.990	1	5		IHBFRN
O=C(Nc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000073199954	563170239	/nfs/dbraw/zinc/17/02/39/563170239.db2.gz	RNOPUWJORKDLQS-AWEZNQCLSA-N	0	0	449.345	3.882	1	5		IHBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)N1CCOCC1	ZINC000095572892	563184980	/nfs/dbraw/zinc/18/49/80/563184980.db2.gz	NUQMJWUBBNAXRH-UHFFFAOYSA-N	0	0	440.239	3.985	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@@H]4C[C@@H](O)CC[C@@]54C)[C@H]3C[N@@+]2([O-])C1	ZINC000255197640	717171061	/nfs/dbraw/zinc/17/10/61/717171061.db2.gz	BBAXNNBTFRECAH-IRDDCHTISA-N	0	0	447.660	3.691	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@H]3C[N@+]2([O-])C1	ZINC000255263406	717171677	/nfs/dbraw/zinc/17/16/77/717171677.db2.gz	RTQDXHMAHWNJLQ-MHMIGSFQSA-N	0	0	445.644	3.899	1	5		IHBFRN
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C)c([N+](=O)[O-])c2)CC1	ZINC000013814849	563009204	/nfs/dbraw/zinc/00/92/04/563009204.db2.gz	CVAUURCTSNKGEZ-CSKARUKUSA-N	0	0	425.510	3.758	1	5		IHBFRN
CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1	ZINC000045384307	563133710	/nfs/dbraw/zinc/13/37/10/563133710.db2.gz	GCBWCOGELCSAMC-UHFFFAOYSA-N	0	0	429.388	3.850	1	5		IHBFRN
CCCCn1c(=O)c2cc(NC(=O)CN(C)C)ccc2c2cnc3cc4c(cc3c21)OCO4	ZINC000045496128	563134400	/nfs/dbraw/zinc/13/44/00/563134400.db2.gz	FZOFQSPHVMJGPR-UHFFFAOYSA-N	0	0	446.507	3.732	1	5		IHBFRN
CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000084706556	563176947	/nfs/dbraw/zinc/17/69/47/563176947.db2.gz	RVSMHOADONLESA-QGZVFWFLSA-N	0	0	432.420	3.968	1	5		IHBFRN
CC1=NN(C(=O)Nc2cccc([N+](=O)[O-])c2)C(C)=NN1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000040631494	563105630	/nfs/dbraw/zinc/10/56/30/563105630.db2.gz	BXWDNNQUEDEVFB-UHFFFAOYSA-N	0	0	440.376	3.551	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1csc(-c3ccc(OC(F)(F)F)cc3)n1)C2	ZINC000045253071	563126812	/nfs/dbraw/zinc/12/68/12/563126812.db2.gz	REWSOSLQFLWFHQ-ZDUSSCGKSA-N	0	0	442.375	3.791	1	5		IHBFRN
CCC(C)(C)N(Cc1cccc([N+](=O)[O-])c1)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1	ZINC000066259522	563160594	/nfs/dbraw/zinc/16/05/94/563160594.db2.gz	MCUPYWKMGONABL-UHFFFAOYSA-N	0	0	435.458	3.939	1	5		IHBFRN
CS(=O)(=O)N1CC[C@H](CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)C1	ZINC000084690575	563176383	/nfs/dbraw/zinc/17/63/83/563176383.db2.gz	XDNLRNKGIKYYQK-OAHLLOKOSA-N	0	0	443.978	3.593	1	5		IHBFRN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C[C@@H](C(C)(C)O)O4	ZINC000014586273	291369092	/nfs/dbraw/zinc/36/90/92/291369092.db2.gz	PDCFTPUXIGMZDM-SFHVURJKSA-N	0	0	426.465	3.949	1	5	biogenic,in-vitro	IHBFRN
CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN[C@H](CO)C2)cc1[N+](=O)[O-]	ZINC000013863822	563013491	/nfs/dbraw/zinc/01/34/91/563013491.db2.gz	UDMVPCPDQWLIDT-LNENJAERSA-N	0	0	441.553	3.675	1	5		IHBFRN
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2c([nH]1)[nH]c(=S)[nH]c2=O)c1ccccc1	ZINC000017190687	563021473	/nfs/dbraw/zinc/02/14/73/563021473.db2.gz	JOHWGEPCKGADCM-UVTDQMKNSA-N	0	0	434.437	3.557	1	5		IHBFRN
COc1cc(C=C2SC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000049052554	563136987	/nfs/dbraw/zinc/13/69/87/563136987.db2.gz	NRXVYIWHDHASLD-CXUHLZMHSA-N	0	0	445.478	3.950	1	5		IHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccc(F)c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049784433	563139715	/nfs/dbraw/zinc/13/97/15/563139715.db2.gz	JFLATWYOHSKCDI-NRFANRHFSA-N	0	0	440.427	3.885	1	5		IHBFRN
COc1ccc([C@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)C(C)=NN2C(C)=O)cc1[N+](=O)[O-]	ZINC000072139822	563164446	/nfs/dbraw/zinc/16/44/46/563164446.db2.gz	WPUAWHGIPFYGRA-SFTDATJTSA-N	0	0	443.456	3.692	1	5		IHBFRN
CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1	ZINC000084723992	563178105	/nfs/dbraw/zinc/17/81/05/563178105.db2.gz	FQPVDBNCZQKCSP-UHFFFAOYSA-N	0	0	449.485	3.533	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@+]2([O-])C1	ZINC000255197641	717171217	/nfs/dbraw/zinc/17/12/17/717171217.db2.gz	BBAXNNBTFRECAH-SJNKHTIJSA-N	0	0	447.660	3.691	1	5		IHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2CO)ccc1O	ZINC000032150798	291369590	/nfs/dbraw/zinc/36/95/90/291369590.db2.gz	LRBDQYXCSFVISO-FPOVZHCZSA-N	0	0	436.416	3.542	1	5	biogenic,in-vitro	IHBFRN
O=[N+]([O-])c1ccc2[nH]c3c(ncnc3N3CCN(CCc4ccc(F)c(F)c4)CC3)c2c1	ZINC000013559650	562993991	/nfs/dbraw/zinc/99/39/91/562993991.db2.gz	RYGJKZCQNUAGKW-UHFFFAOYSA-N	0	0	438.438	3.662	1	5		IHBFRN
Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12	ZINC000028525497	563056775	/nfs/dbraw/zinc/05/67/75/563056775.db2.gz	FVDHEAMHZSPGSY-UHFFFAOYSA-N	0	0	426.436	3.680	1	5		IHBFRN
O=C1c2sccc2N(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)N1Cc1ccccc1	ZINC000029123915	563074057	/nfs/dbraw/zinc/07/40/57/563074057.db2.gz	GWARSQIBTIUUDO-UHFFFAOYSA-N	0	0	429.479	3.564	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@+]2([O-])C1	ZINC000255263405	717171457	/nfs/dbraw/zinc/17/14/57/717171457.db2.gz	RTQDXHMAHWNJLQ-JAMIXRRDSA-N	0	0	445.644	3.899	1	5		IHBFRN
O=[N+]([O-])c1ccc(-c2nnc(NCc3cn(Cc4c(F)cccc4Cl)nn3)s2)o1	ZINC000073292404	563171917	/nfs/dbraw/zinc/17/19/17/563171917.db2.gz	SFDPRHXKURBXQR-UHFFFAOYSA-N	0	0	435.828	3.751	1	5		IHBFRN
C[C@](O)(COc1ccc(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000013580985	562994580	/nfs/dbraw/zinc/99/45/80/562994580.db2.gz	FHUJARKVZGDYQK-INIZCTEOSA-N	0	0	438.280	3.799	1	5		IHBFRN
O=C1c2cc(Br)cc(Br)c2N(Cc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000028711814	563062811	/nfs/dbraw/zinc/06/28/11/563062811.db2.gz	JIGYSRMJOSNYNK-UHFFFAOYSA-N	0	0	440.047	3.849	1	5		IHBFRN
C[C@]12CC[C@](C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4c(Br)cccc34)C(=O)[C@H]12	ZINC000029127542	563074978	/nfs/dbraw/zinc/07/49/78/563074978.db2.gz	GHDSEDNFPONYAJ-OBMJPTGESA-N	0	0	445.269	3.958	1	5		IHBFRN
CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000029400908	563079210	/nfs/dbraw/zinc/07/92/10/563079210.db2.gz	WOQKMQHZDCKBDF-UHFFFAOYSA-N	0	0	426.376	3.838	1	5		IHBFRN
O=C(c1ccc(Cl)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1	ZINC000040874046	563109255	/nfs/dbraw/zinc/10/92/55/563109255.db2.gz	RFBMEEYMKQCIDQ-UHFFFAOYSA-N	0	0	441.947	3.852	1	5		IHBFRN
O=C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000073200014	563170264	/nfs/dbraw/zinc/17/02/64/563170264.db2.gz	GFZFHQADKHPZNA-KRWDZBQOSA-N	0	0	446.385	3.597	1	5		IHBFRN
Cc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1	ZINC000095566138	563183420	/nfs/dbraw/zinc/18/34/20/563183420.db2.gz	AGWAEWJPKFNDHK-UHFFFAOYSA-N	0	0	425.436	3.836	1	5		IHBFRN
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CCN(CC1OCCO1)C3	ZINC000095576856	563186136	/nfs/dbraw/zinc/18/61/36/563186136.db2.gz	NPPIACXHRGLHGW-UHFFFAOYSA-N	0	0	439.508	3.758	1	5		IHBFRN
Nc1c2nc3ccccc3n2c2nc3ccccc3nc2c1S(=O)(=O)c1ccccc1	ZINC000005833793	562944931	/nfs/dbraw/zinc/94/49/31/562944931.db2.gz	QMMXPFLPMUAXCB-UHFFFAOYSA-N	0	0	425.473	3.999	1	5		IHBFRN
Cc1cccc(CNc2ccc([C@@H](CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])c1	ZINC000013878904	563013670	/nfs/dbraw/zinc/01/36/70/563013670.db2.gz	XFRXPOPJGPABJE-OAQYLSRUSA-N	0	0	432.480	3.862	3	5		IHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2CO)ccc1O	ZINC000032150803	563084230	/nfs/dbraw/zinc/08/42/30/563084230.db2.gz	LRBDQYXCSFVISO-PZJWPPBQSA-N	0	0	436.416	3.542	1	5		IHBFRN
COc1cc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)O2)cc(OC)c1OC	ZINC000040568046	563105134	/nfs/dbraw/zinc/10/51/34/563105134.db2.gz	ACWLNQJNWHLOLW-IBGZPJMESA-N	0	0	435.820	3.513	1	5		IHBFRN
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000064540952	563155329	/nfs/dbraw/zinc/15/53/29/563155329.db2.gz	RJXVGDCEPNGFRJ-NRFANRHFSA-N	0	0	447.451	3.639	1	5		IHBFRN
COc1ccccc1/C(Cl)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1	ZINC000072177191	563165953	/nfs/dbraw/zinc/16/59/53/563165953.db2.gz	HAVQCFJDHQLHAN-VXPUYCOJSA-N	0	0	443.887	3.953	1	5	in-vivo	IHBFRN
O=C1NC(=O)/C(=C/c2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C(F)(F)F)nn23)S1	ZINC000073315083	563172419	/nfs/dbraw/zinc/17/24/19/563172419.db2.gz	UGVQJVDPMPHSSN-UITAMQMPSA-N	0	0	441.372	3.709	1	5		IHBFRN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N+]2([O-])C1	ZINC000095919356	291373225	/nfs/dbraw/zinc/37/32/25/291373225.db2.gz	ZSDBUJBJWGVNKA-NLECQLSFSA-N	0	0	446.652	3.790	1	5	biogenic,in-vitro	IHBFRN
O=C1CNC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587499	562995719	/nfs/dbraw/zinc/99/57/19/562995719.db2.gz	HMCINQLPQKMKSL-NRFANRHFSA-N	0	0	446.463	3.589	1	5		IHBFRN
O=C(Cc1c[nH]c2ccccc12)NCCCCCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000013644621	562998621	/nfs/dbraw/zinc/99/86/21/562998621.db2.gz	WUCFYHSIRSJFBU-UHFFFAOYSA-N	0	0	436.472	3.944	1	5		IHBFRN
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5c(ccc6ccccc65)oc2c34)C1	ZINC000013781602	563006610	/nfs/dbraw/zinc/00/66/10/563006610.db2.gz	TXLRBFMVGQVAMM-ZDUSSCGKSA-N	0	0	431.423	3.727	1	5		IHBFRN
O=C([O-])c1cn2c3c(ccc4ccccc43)oc3c(N4CC[NH2+]CC4)c(F)cc(c1=O)c32	ZINC000013781607	563006636	/nfs/dbraw/zinc/00/66/36/563006636.db2.gz	SXEXDEJVOVLGBG-UHFFFAOYSA-N	0	0	431.423	3.599	1	5		IHBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1	ZINC000013878847	563013641	/nfs/dbraw/zinc/01/36/41/563013641.db2.gz	DDCAEUZTHGGZME-IBGZPJMESA-N	0	0	444.919	3.878	3	5		IHBFRN
COc1cc2c(cc1NCCCN1CCOCC1)ncc1c(N)nc3c(C)c(N)ccc3c12	ZINC000014969844	563016543	/nfs/dbraw/zinc/01/65/43/563016543.db2.gz	PICVLQXQBLBFNU-UHFFFAOYSA-N	0	0	446.555	3.552	1	5		IHBFRN
O=C(CN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000049784060	563139589	/nfs/dbraw/zinc/13/95/89/563139589.db2.gz	WLAAJJZNAFKAMK-UHFFFAOYSA-N	0	0	425.492	3.907	1	5		IHBFRN
Cc1onc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1[N+](=O)[O-]	ZINC000073280246	563171828	/nfs/dbraw/zinc/17/18/28/563171828.db2.gz	HSLDKGXOZPBJAD-UHFFFAOYSA-N	0	0	442.422	3.717	3	5		IHBFRN
O=C(Nc1ccc(-c2ccnc(C(F)(F)F)c2)cc1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1	ZINC000082157133	563173753	/nfs/dbraw/zinc/17/37/53/563173753.db2.gz	QVAKHBQOYMJCSJ-AWEZNQCLSA-N	0	0	449.345	3.882	1	5		IHBFRN
C[C@@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@+]2([O-])C1	ZINC000255197642	717171097	/nfs/dbraw/zinc/17/10/97/717171097.db2.gz	BBAXNNBTFRECAH-SQDLGRJYSA-N	0	0	447.660	3.691	1	5		IHBFRN
Cc1cc[nH+]c(NCCCCCCC(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1	ZINC000013472625	562988015	/nfs/dbraw/zinc/98/80/15/562988015.db2.gz	QXUZEPOJJWMXPE-IBGZPJMESA-N	0	0	428.489	3.993	1	5		IHBFRN
CC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000013559484	562994019	/nfs/dbraw/zinc/99/40/19/562994019.db2.gz	MTQMKPLSGRIFHX-SFHVURJKSA-N	0	0	426.347	3.585	1	5		IHBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCC2)c([N+](=O)[O-])c1	ZINC000013878912	563013677	/nfs/dbraw/zinc/01/36/77/563013677.db2.gz	IYXCJAGBRHSYPL-JOCHJYFZSA-N	0	0	446.507	3.988	3	5		IHBFRN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C[C@H](C(C)(C)O)O4	ZINC000014586272	563014629	/nfs/dbraw/zinc/01/46/29/563014629.db2.gz	PDCFTPUXIGMZDM-GOSISDBHSA-N	0	0	426.465	3.949	1	5		IHBFRN
CCCCc1cc(O)c([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000028253268	563052219	/nfs/dbraw/zinc/05/22/19/563052219.db2.gz	DUHOKLQDRPENGN-UHFFFAOYSA-N	0	0	446.467	3.700	1	5		IHBFRN
O=[N+]([O-])c1ccc(CO)c([S@](=O)c2nc(-c3cnc4ccc(Cl)cn43)cs2)c1	ZINC000028640422	563060163	/nfs/dbraw/zinc/06/01/63/563060163.db2.gz	MTPAGVJBMJGOMM-MUUNZHRXSA-N	0	0	434.886	3.678	1	5		IHBFRN
COc1ccc(Cc2cc(C3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(N)n2)cc1	ZINC000028761028	563063828	/nfs/dbraw/zinc/06/38/28/563063828.db2.gz	OCRQRXXHYMUYCF-UHFFFAOYSA-N	0	0	447.495	3.586	1	5		IHBFRN
Cc1cc(C)c2c(c1C)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O	ZINC000040949553	563113696	/nfs/dbraw/zinc/11/36/96/563113696.db2.gz	SPRAJTOYMWKWJR-UHFFFAOYSA-N	0	0	427.552	3.921	1	5		IHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049113902	563138625	/nfs/dbraw/zinc/13/86/25/563138625.db2.gz	HUCHXYSMXCKWIP-LJQANCHMSA-N	0	0	428.466	3.808	1	5		IHBFRN
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000064540950	563155338	/nfs/dbraw/zinc/15/53/38/563155338.db2.gz	RJXVGDCEPNGFRJ-OAQYLSRUSA-N	0	0	447.451	3.639	1	5		IHBFRN
COc1cc([N+](=O)[O-])ccc1C(=O)N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1	ZINC000072178168	563166209	/nfs/dbraw/zinc/16/62/09/563166209.db2.gz	VMVUWNSSAKDRQU-VXPUYCOJSA-N	0	0	443.887	3.953	1	5		IHBFRN
C[C@](O)(COc1cc(F)cc(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000013580987	562994578	/nfs/dbraw/zinc/99/45/78/562994578.db2.gz	ZQNDZRWELNPYBA-INIZCTEOSA-N	0	0	438.280	3.799	1	5		IHBFRN
CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000013646506	562998746	/nfs/dbraw/zinc/99/87/46/562998746.db2.gz	IWQFYHUNPNJZET-QFIPXVFZSA-N	0	0	432.480	3.641	1	5		IHBFRN
[NH3+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5c(ccc6ccccc65)oc2c34)C1	ZINC000013781601	563006635	/nfs/dbraw/zinc/00/66/35/563006635.db2.gz	TXLRBFMVGQVAMM-CYBMUJFWSA-N	0	0	431.423	3.727	1	5		IHBFRN
CCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1	ZINC000029488235	563081443	/nfs/dbraw/zinc/08/14/43/563081443.db2.gz	XOROAUWQOKUAPS-UHFFFAOYSA-N	0	0	430.527	3.988	1	5		IHBFRN
CC(C)Oc1ccc2nc3ccc(C(=O)NCCCCc4cccnc4)cn3c(=O)c2c1	ZINC000029557116	563082113	/nfs/dbraw/zinc/08/21/13/563082113.db2.gz	OCWOTYUFXGGBAW-UHFFFAOYSA-N	0	0	430.508	3.783	1	5		IHBFRN
O=C(CSc1nnnn1-c1ccc(Cl)c(Cl)c1)Nc1ccccc1[N+](=O)[O-]	ZINC000034817568	563087966	/nfs/dbraw/zinc/08/79/66/563087966.db2.gz	OKLDUWPVBQYMOE-UHFFFAOYSA-N	0	0	425.257	3.608	1	5		IHBFRN
COc1ccc([C@@H]2CC(Nc3nc4ccc([N+](=O)[O-])cc4s3)=NN2C(C)=O)cc1O	ZINC000045254246	563127042	/nfs/dbraw/zinc/12/70/42/563127042.db2.gz	YGFNDUDUGKYPMX-AWEZNQCLSA-N	0	0	427.442	3.638	1	5		IHBFRN
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@+]2([O-])C1	ZINC000255195982	717171184	/nfs/dbraw/zinc/17/11/84/717171184.db2.gz	APEQJZJTWYCFOX-AFDIDQBCSA-N	0	0	447.660	3.691	1	5		IHBFRN
COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)[C@H](O)C4	ZINC000014455725	291369019	/nfs/dbraw/zinc/36/90/19/291369019.db2.gz	YHXWPTCZEWMDBD-GOSISDBHSA-N	0	0	426.465	3.949	1	5	biogenic,in-vitro	IHBFRN
CN(CCCNc1ccnc2cc(Cl)ccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000035190814	563089535	/nfs/dbraw/zinc/08/95/35/563089535.db2.gz	ONZFUARHZPKQTF-UHFFFAOYSA-N	0	0	434.905	3.919	1	5		IHBFRN
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000040585286	563105563	/nfs/dbraw/zinc/10/55/63/563105563.db2.gz	GROMXTKIGYUASF-INIZCTEOSA-N	0	0	445.859	3.728	1	5		IHBFRN
CCCCn1c(=O)c2ccc(NC(=O)CN(C)C)cc2c2cnc3cc4c(cc3c21)OCO4	ZINC000045498527	563134708	/nfs/dbraw/zinc/13/47/08/563134708.db2.gz	DFAQXQVGLQNYKH-UHFFFAOYSA-N	0	0	446.507	3.732	1	5		IHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OC2Cc3ccccc3C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049111181	563138203	/nfs/dbraw/zinc/13/82/03/563138203.db2.gz	AHZXPHRYECMLHI-HSZRJFAPSA-N	0	0	448.475	3.713	1	5		IHBFRN
O=C([C@H]1CCCCN1Cc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000066166874	563159775	/nfs/dbraw/zinc/15/97/75/563159775.db2.gz	UAVVWGVYWGLLEB-JOCHJYFZSA-N	0	0	442.947	3.952	1	5		IHBFRN
COc1ccc(CCN2C(=S)N[C@H]3C[C@]2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC	ZINC000008671871	569469985	/nfs/dbraw/zinc/46/99/85/569469985.db2.gz	TXMIREQOUMZOEL-KKSFZXQISA-N	0	0	429.498	3.585	1	5		IHBFRN
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H](O)CSc1ccc([N+](=O)[O-])cc1	ZINC000013581021	562994579	/nfs/dbraw/zinc/99/45/79/562994579.db2.gz	KMBHCIGSFJFAMQ-AWEZNQCLSA-N	0	0	431.348	3.614	1	5		IHBFRN
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)C[C@@]1(O)c1ccccc1	ZINC000017198266	563021646	/nfs/dbraw/zinc/02/16/46/563021646.db2.gz	LRCOUHYBNBBCLE-OAQYLSRUSA-N	0	0	441.827	3.702	1	5		IHBFRN
COc1cc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)O2)cc(OC)c1OC	ZINC000040568048	563105153	/nfs/dbraw/zinc/10/51/53/563105153.db2.gz	ACWLNQJNWHLOLW-LJQANCHMSA-N	0	0	435.820	3.513	1	5		IHBFRN
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000040753072	563106141	/nfs/dbraw/zinc/10/61/41/563106141.db2.gz	GUHGHMKLFSSHBU-QGZVFWFLSA-N	0	0	445.859	3.728	1	5		IHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccnc(-c3ccc(OC(F)(F)F)cc3)c1)C2	ZINC000066258848	563160310	/nfs/dbraw/zinc/16/03/10/563160310.db2.gz	AYZRZUGHZYDAJV-HNNXBMFYSA-N	0	0	436.346	3.730	1	5		IHBFRN