smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(Cc2ccccc2CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000032916245	523910697	/nfs/dbraw/zinc/91/06/97/523910697.db2.gz	FSMMYNKXPLOAPR-UHFFFAOYSA-N	0	3	408.424	3.973	50	5		HHBAHN
O=c1nc2c3ccccc3nc(SCCN3CCCCC3)n2nc1-c1ccccc1	ZINC000058159427	558904427	/nfs/dbraw/zinc/90/44/27/558904427.db2.gz	WUEZQZPHLSLRJC-UHFFFAOYSA-N	0	3	417.538	3.883	50	5		HHBAHN
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000005572090	560623867	/nfs/dbraw/zinc/62/38/67/560623867.db2.gz	KPBGMFRKUIDJKJ-UHFFFAOYSA-N	0	3	408.502	3.589	50	5		HHBAHN
COc1ccc([C@@H]2NCCc3c4ccccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000001817067	569056084	/nfs/dbraw/zinc/05/60/84/569056084.db2.gz	ZMXXEJHYJHCWRO-NRFANRHFSA-N	0	3	403.442	3.565	50	5	biogenic	HHBAHN
CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000001885482	569056937	/nfs/dbraw/zinc/05/69/37/569056937.db2.gz	ALEGMJAWXUZWKK-HXUWFJFHSA-N	0	3	421.453	3.588	50	5		HHBAHN
CC1CCN(c2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2[N+](=O)[O-])CC1	ZINC000013096779	569408819	/nfs/dbraw/zinc/40/88/19/569408819.db2.gz	UGCXDWUQXIBQGL-JOCHJYFZSA-N	0	3	410.518	3.864	50	5		HHBAHN
O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(C[C@@H]3CCCOC3)CC2)s1	ZINC000079109611	569427958	/nfs/dbraw/zinc/42/79/58/569427958.db2.gz	OQPWCTJLXSMNCR-KRWDZBQOSA-N	0	3	401.532	3.868	50	5		HHBAHN
Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)no1	ZINC000005267051	560553866	/nfs/dbraw/zinc/55/38/66/560553866.db2.gz	XQKHHVGOVBNIAJ-SFHVURJKSA-N	0	3	403.350	3.747	50	5		HHBAHN
Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc([N+](=O)[O-])c1)N(c1nncs1)C3=O	ZINC000001889706	569057052	/nfs/dbraw/zinc/05/70/52/569057052.db2.gz	KSQVSEWLFCYZJW-INIZCTEOSA-N	0	3	420.406	3.611	50	5		HHBAHN
O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	ZINC000170614591	569247151	/nfs/dbraw/zinc/24/71/51/569247151.db2.gz	NICAHBUCGUENLF-RBUKOAKNSA-N	0	3	421.419	3.564	50	5		HHBAHN
Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCN(C)C)C3=O	ZINC000032594010	524099665	/nfs/dbraw/zinc/09/96/65/524099665.db2.gz	DMYITALTIDASKY-FQEVSTJZSA-N	0	3	421.453	3.507	50	5		HHBAHN
COc1ccccc1[C@@H](CNc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-])N1CCCC1	ZINC000032869508	524736395	/nfs/dbraw/zinc/73/63/95/524736395.db2.gz	RJQWAOUITJLSSY-OAQYLSRUSA-N	0	3	424.501	3.745	50	5		HHBAHN
CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1cccnc1	ZINC000011614643	559114447	/nfs/dbraw/zinc/11/44/47/559114447.db2.gz	LEBYZMUOSKNSBH-NRFANRHFSA-N	0	3	413.477	3.838	50	5		HHBAHN
CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1ccncc1	ZINC000011614641	559114480	/nfs/dbraw/zinc/11/44/80/559114480.db2.gz	MRUIRWLMJMGVRD-NRFANRHFSA-N	0	3	413.477	3.838	50	5		HHBAHN
CCN(CC)C[C@H](O)Cn1c2c(c(=S)nc1-c1cccc([N+](=O)[O-])c1)CCCC2	ZINC000004952176	559215664	/nfs/dbraw/zinc/21/56/64/559215664.db2.gz	CJXJWCLAAMVCPX-KRWDZBQOSA-N	0	3	416.547	3.769	50	5		HHBAHN
CC(C)(C)OC(=O)NC[C@@H](NCC(=O)Nc1ccccc1[N+](=O)[O-])C1CCCCC1	ZINC000095466624	568624278	/nfs/dbraw/zinc/62/42/78/568624278.db2.gz	MSIDNFYSXNOKRV-QGZVFWFLSA-N	0	3	420.510	3.597	50	5		HHBAHN
O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1	ZINC000055652214	568781398	/nfs/dbraw/zinc/78/13/98/568781398.db2.gz	KPKFOXWAYVJNSJ-UHFFFAOYSA-N	0	3	406.442	3.762	50	5		HHBAHN
O=C(c1ccccc1)c1ccc(NC[C@@H]([C@@H]2CCOC2)N2CCCC2)c([N+](=O)[O-])c1	ZINC000058162675	568894288	/nfs/dbraw/zinc/89/42/88/568894288.db2.gz	VDHBOXBLCGIUKP-KNQAVFIVSA-N	0	3	409.486	3.739	50	5		HHBAHN
COc1ccc([C@H]2NCCc3c4ccccc4[nH]c32)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000001817068	569056059	/nfs/dbraw/zinc/05/60/59/569056059.db2.gz	ZMXXEJHYJHCWRO-OAQYLSRUSA-N	0	3	403.442	3.565	50	5	biogenic	HHBAHN
C[C@H]1CCc2c(sc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c32)C1	ZINC000001801813	557289407	/nfs/dbraw/zinc/28/94/07/557289407.db2.gz	FPPLCDJJNTVUQF-AWEZNQCLSA-N	0	3	421.570	3.946	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1	ZINC000100711680	559259456	/nfs/dbraw/zinc/25/94/56/559259456.db2.gz	FKTXAJQBICUBOF-PWRODBHTSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1	ZINC000017778713	560727229	/nfs/dbraw/zinc/72/72/29/560727229.db2.gz	LGWZTUBTNDZURN-QHAWAJNXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000102724815	560821701	/nfs/dbraw/zinc/82/17/01/560821701.db2.gz	LGWZTUBTNDZURN-PWRODBHTSA-N	0	3	415.405	3.646	50	5		HHBAHN
CC1(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)CCN(Cc2ccccc2)CC1	ZINC000096012255	568684488	/nfs/dbraw/zinc/68/44/88/568684488.db2.gz	QBCHMFVKVYGLIB-UHFFFAOYSA-N	0	3	422.529	3.546	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1	ZINC000004070131	568936902	/nfs/dbraw/zinc/93/69/02/568936902.db2.gz	FKTXAJQBICUBOF-NJDAHSKKSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000239377543	569233193	/nfs/dbraw/zinc/23/31/93/569233193.db2.gz	OBTZGXKXSUAATG-QHAWAJNXSA-N	0	3	415.405	3.646	50	5		HHBAHN
CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1cccnc1	ZINC000011614644	559114509	/nfs/dbraw/zinc/11/45/09/559114509.db2.gz	LEBYZMUOSKNSBH-OAQYLSRUSA-N	0	3	413.477	3.838	50	5		HHBAHN
CN(C)CCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000003021402	568840413	/nfs/dbraw/zinc/84/04/13/568840413.db2.gz	GNKZLDCSKLCKLX-UHFFFAOYSA-N	0	3	424.320	3.800	50	5		HHBAHN
Cc1ccc([N-]S(=O)(=O)c2ccc(NCC[NH+]3CCCC3)c([N+](=O)[O-])c2)c(C)c1	ZINC000058023617	568877885	/nfs/dbraw/zinc/87/78/85/568877885.db2.gz	BFNWTQYEXJCWKK-UHFFFAOYSA-N	0	3	418.519	3.520	50	5		HHBAHN
CC(C)[C@H](N[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000011092891	558760128	/nfs/dbraw/zinc/76/01/28/558760128.db2.gz	CTHJEBZTTPVVFO-XCLFUZPHSA-N	0	3	417.437	3.819	50	5		HHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000102748789	560824424	/nfs/dbraw/zinc/82/44/24/560824424.db2.gz	KLSOIPVTUNNHBD-PWRODBHTSA-N	0	3	415.405	3.646	50	5		HHBAHN
CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000001885479	569056958	/nfs/dbraw/zinc/05/69/58/569056958.db2.gz	ALEGMJAWXUZWKK-FQEVSTJZSA-N	0	3	421.453	3.588	50	5		HHBAHN
O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1ccccn1	ZINC000009089843	571220207	/nfs/dbraw/zinc/22/02/07/571220207.db2.gz	HTJDVVACKWRWNH-IBGZPJMESA-N	0	3	417.352	3.985	50	5		HHBAHN
CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000005164947	559277803	/nfs/dbraw/zinc/27/78/03/559277803.db2.gz	WPGRDECMCNXIMZ-FQEVSTJZSA-N	0	3	421.453	3.588	50	5		HHBAHN
CCOc1cc(C(=O)NC[C@@H](c2ccc(CC)cc2)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000012759803	568943957	/nfs/dbraw/zinc/94/39/57/568943957.db2.gz	ALRMCCNHPMOLKH-IBGZPJMESA-N	0	3	415.490	3.597	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000004163290	568947742	/nfs/dbraw/zinc/94/77/42/568947742.db2.gz	NHKZQPFXZRNZHB-GUDVDZBRSA-N	0	3	421.434	3.707	50	5		HHBAHN
O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F	ZINC000225407222	569393905	/nfs/dbraw/zinc/39/39/05/569393905.db2.gz	NICAHBUCGUENLF-OALUTQOASA-N	0	3	421.419	3.564	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000245239963	571218953	/nfs/dbraw/zinc/21/89/53/571218953.db2.gz	INEDVKVVWCQTTM-QHAWAJNXSA-N	0	3	415.405	3.646	50	5		HHBAHN
Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)no1	ZINC000009109238	571222114	/nfs/dbraw/zinc/22/21/14/571222114.db2.gz	YCLQLQXESPUYGX-SFHVURJKSA-N	0	3	421.340	3.887	50	5		HHBAHN
COc1cc(C(=O)NC[C@H](c2cccc3ccccc32)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000010330461	571300542	/nfs/dbraw/zinc/30/05/42/571300542.db2.gz	GYJMCXNNKXCYDL-HXUWFJFHSA-N	0	3	423.469	3.798	50	5		HHBAHN
O=[N+]([O-])c1cccnc1NCc1ccccc1CN1CCN(c2ccccc2)CC1	ZINC000096524734	558964310	/nfs/dbraw/zinc/96/43/10/558964310.db2.gz	JNHZBXQAXHDMIT-UHFFFAOYSA-N	0	3	403.486	3.924	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102715460	560823107	/nfs/dbraw/zinc/82/31/07/560823107.db2.gz	OBTZGXKXSUAATG-NJDAHSKKSA-N	0	3	415.405	3.646	50	5		HHBAHN
CCOc1cc(C(=O)NC[C@H](c2ccc(CC)cc2)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000012759798	568943962	/nfs/dbraw/zinc/94/39/62/568943962.db2.gz	ALRMCCNHPMOLKH-LJQANCHMSA-N	0	3	415.490	3.597	50	5		HHBAHN
N=c1oc2c(cc3c4c2CCCN4CCC3)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000067341983	571081206	/nfs/dbraw/zinc/08/12/06/571081206.db2.gz	LWZGFVVZXGRVHA-UHFFFAOYSA-N	0	3	404.426	3.772	50	5		HHBAHN
CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1ccncc1	ZINC000011614642	559114443	/nfs/dbraw/zinc/11/44/43/559114443.db2.gz	MRUIRWLMJMGVRD-OAQYLSRUSA-N	0	3	413.477	3.838	50	5		HHBAHN
CCN(CC)C[C@@H](O)Cn1c2c(c(=S)nc1-c1cccc([N+](=O)[O-])c1)CCCC2	ZINC000004952180	559215636	/nfs/dbraw/zinc/21/56/36/559215636.db2.gz	CJXJWCLAAMVCPX-QGZVFWFLSA-N	0	3	416.547	3.769	50	5		HHBAHN
COC(=O)c1ccccc1C(=O)c1ccc(NCC(C)(C)CN(C)C)c([N+](=O)[O-])c1	ZINC000024837553	568469877	/nfs/dbraw/zinc/46/98/77/568469877.db2.gz	FPKZFBOLTJWWAS-UHFFFAOYSA-N	0	3	413.474	3.612	50	5		HHBAHN
O=C1c2oc3ccccc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nccs1	ZINC000002246701	569323461	/nfs/dbraw/zinc/32/34/61/569323461.db2.gz	PUXXSRDVAMYXPM-MRXNPFEDSA-N	0	3	405.391	3.908	50	5		HHBAHN
O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F	ZINC000225407185	569393881	/nfs/dbraw/zinc/39/38/81/569393881.db2.gz	NICAHBUCGUENLF-MOPGFXCFSA-N	0	3	421.419	3.564	50	5		HHBAHN
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccnn1[C@@H]1CCN(Cc2ccccc2)C1	ZINC000225494046	970106731	/nfs/dbraw/zinc/10/67/31/970106731.db2.gz	RHJXFEDGASQVJP-LCCNJJIFSA-N	0	3	417.469	3.890	50	5		HHBAHN
C[C@@H]1CCc2c(sc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c32)C1	ZINC000001801814	557289354	/nfs/dbraw/zinc/28/93/54/557289354.db2.gz	FPPLCDJJNTVUQF-CQSZACIVSA-N	0	3	421.570	3.946	50	5		HHBAHN
Cc1cc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)no1	ZINC000005267050	560553909	/nfs/dbraw/zinc/55/39/09/560553909.db2.gz	XQKHHVGOVBNIAJ-GOSISDBHSA-N	0	3	403.350	3.747	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000102704630	560820478	/nfs/dbraw/zinc/82/04/78/560820478.db2.gz	INEDVKVVWCQTTM-PWRODBHTSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1	ZINC000102748793	560824353	/nfs/dbraw/zinc/82/43/53/560824353.db2.gz	KLSOIPVTUNNHBD-NJDAHSKKSA-N	0	3	415.405	3.646	50	5		HHBAHN
Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCN(C)C)C3=O	ZINC000032594011	524099360	/nfs/dbraw/zinc/09/93/60/524099360.db2.gz	DMYITALTIDASKY-HXUWFJFHSA-N	0	3	421.453	3.507	50	5		HHBAHN
O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])s1	ZINC000032619736	558457361	/nfs/dbraw/zinc/45/73/61/558457361.db2.gz	MKPFBDPGRKHIDN-JXAWBTAJSA-N	0	3	423.498	3.706	50	5		HHBAHN
CC(C)[C@@H](N[C@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000011092896	558760171	/nfs/dbraw/zinc/76/01/71/558760171.db2.gz	CTHJEBZTTPVVFO-ZUOKHONESA-N	0	3	417.437	3.819	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102735666	560822844	/nfs/dbraw/zinc/82/28/44/560822844.db2.gz	NHKZQPFXZRNZHB-IPMKNSEASA-N	0	3	421.434	3.707	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000102860649	560831704	/nfs/dbraw/zinc/83/17/04/560831704.db2.gz	DKUPHKMYSNNQSX-IPMKNSEASA-N	0	3	421.434	3.707	50	5		HHBAHN
CN(C)CCSc1nnc(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1	ZINC000003363392	568888573	/nfs/dbraw/zinc/88/85/73/568888573.db2.gz	AKOMMSUQHOBDLU-UHFFFAOYSA-N	0	3	405.505	3.972	50	5		HHBAHN
CCN1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1	ZINC000006205580	132309689	/nfs/dbraw/zinc/30/96/89/132309689.db2.gz	JIDCAMBMJCRBNB-UHFFFAOYSA-N	0	3	423.517	3.589	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000018178446	560781535	/nfs/dbraw/zinc/78/15/35/560781535.db2.gz	NHKZQPFXZRNZHB-CEXWTWQISA-N	0	3	421.434	3.707	50	5		HHBAHN
O=C(c1ccccc1)c1ccc(NC[C@@H]([C@H]2CCOC2)N2CCCC2)c([N+](=O)[O-])c1	ZINC000058162677	568894227	/nfs/dbraw/zinc/89/42/27/568894227.db2.gz	VDHBOXBLCGIUKP-UGKGYDQZSA-N	0	3	409.486	3.739	50	5		HHBAHN
O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(C23CC4CC(CC(C4)C2)C3)CC1	ZINC000017082770	569273039	/nfs/dbraw/zinc/27/30/39/569273039.db2.gz	FWQIUZYCELRWAH-UHFFFAOYSA-N	0	3	403.910	3.975	50	5		HHBAHN
O=C(COc1ccc([N+](=O)[O-])cc1)NC[C@H](c1cccs1)N1CCCCCC1	ZINC000027744257	569392369	/nfs/dbraw/zinc/39/23/69/569392369.db2.gz	HJLWIRVRYWDULT-GOSISDBHSA-N	0	3	403.504	3.769	50	5		HHBAHN
COc1cc(C(=O)NC[C@@H](c2cccc3ccccc32)N(C)C)c([N+](=O)[O-])cc1OC	ZINC000010330456	571300502	/nfs/dbraw/zinc/30/05/02/571300502.db2.gz	GYJMCXNNKXCYDL-FQEVSTJZSA-N	0	3	423.469	3.798	50	5		HHBAHN
CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2C)CC1	ZINC000011323888	132347939	/nfs/dbraw/zinc/34/79/39/132347939.db2.gz	UYODCNYHRSCYBU-UHFFFAOYSA-N	0	3	402.882	3.951	50	5		HHBAHN
O=C(c1ccccc1)c1ccc(NC[C@H]([C@@H]2CCOC2)N2CCCC2)c([N+](=O)[O-])c1	ZINC000058162676	568894267	/nfs/dbraw/zinc/89/42/67/568894267.db2.gz	VDHBOXBLCGIUKP-DENIHFKCSA-N	0	3	409.486	3.739	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000245239961	571218857	/nfs/dbraw/zinc/21/88/57/571218857.db2.gz	INEDVKVVWCQTTM-NJDAHSKKSA-N	0	3	415.405	3.646	50	5		HHBAHN
CC(C)[C@H](N[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000011092882	558760193	/nfs/dbraw/zinc/76/01/93/558760193.db2.gz	CTHJEBZTTPVVFO-RBZFPXEDSA-N	0	3	417.437	3.819	50	5		HHBAHN
COC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CC(C)(C)NC2(C)C	ZINC000004275280	568962335	/nfs/dbraw/zinc/96/23/35/568962335.db2.gz	VWAJMMATLOGURW-UHFFFAOYSA-N	0	3	417.487	3.855	50	5		HHBAHN
O=[N+]([O-])c1ccccc1-c1ccc(CN2CCN(C[C@H]3CCCOC3)CC2)s1	ZINC000079109613	569428016	/nfs/dbraw/zinc/42/80/16/569428016.db2.gz	OQPWCTJLXSMNCR-QGZVFWFLSA-N	0	3	401.532	3.868	50	5		HHBAHN
CN(C)Cc1ccc(CNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	ZINC000009349124	571250480	/nfs/dbraw/zinc/25/04/80/571250480.db2.gz	PNKPFHJBYRSFEV-UHFFFAOYSA-N	0	3	424.423	3.794	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000018127363	560779448	/nfs/dbraw/zinc/77/94/48/560779448.db2.gz	DKUPHKMYSNNQSX-CEXWTWQISA-N	0	3	421.434	3.707	50	5		HHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000136043111	559260059	/nfs/dbraw/zinc/26/00/59/559260059.db2.gz	KLSOIPVTUNNHBD-PCCBWWKXSA-N	0	3	415.405	3.646	50	5		HHBAHN
COC(=O)C(C)(C)CNCc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	ZINC000095997168	568679173	/nfs/dbraw/zinc/67/91/73/568679173.db2.gz	XHKCUOCKAOAPBY-UHFFFAOYSA-N	0	3	411.252	3.906	50	5		HHBAHN
Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)s1	ZINC000002703623	568801804	/nfs/dbraw/zinc/80/18/04/568801804.db2.gz	HIVIQHPMTSOPKT-MRXNPFEDSA-N	0	3	420.406	3.611	50	5		HHBAHN
O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	ZINC000170614592	569247162	/nfs/dbraw/zinc/24/71/62/569247162.db2.gz	NICAHBUCGUENLF-RTBURBONSA-N	0	3	421.419	3.564	50	5		HHBAHN
O=c1c([N+](=O)[O-])c(N2CCN(C3CCCC3)CC2)c2ccccc2n1-c1ccccc1	ZINC000004263728	132274047	/nfs/dbraw/zinc/27/40/47/132274047.db2.gz	IVCAQNKDMHLAQO-UHFFFAOYSA-N	0	3	418.497	3.964	50	5		HHBAHN
O=[N+]([O-])c1ccc(NCc2ccccc2CN2CCN(c3ccccc3)CC2)nc1	ZINC000096524735	558964296	/nfs/dbraw/zinc/96/42/96/558964296.db2.gz	RZRNUZBGFWRIOO-UHFFFAOYSA-N	0	3	403.486	3.924	50	5		HHBAHN
Cc1ccc([N-]S(=O)(=O)c2ccc(NCCCC[NH+](C)C)c([N+](=O)[O-])c2)c(C)c1	ZINC000058148448	568892148	/nfs/dbraw/zinc/89/21/48/568892148.db2.gz	GYUUVSVRPQDPHD-UHFFFAOYSA-N	0	3	420.535	3.766	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000137606085	569033472	/nfs/dbraw/zinc/03/34/72/569033472.db2.gz	OBTZGXKXSUAATG-PCCBWWKXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1c2oc3ccccc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1nccs1	ZINC000002246700	569323486	/nfs/dbraw/zinc/32/34/86/569323486.db2.gz	PUXXSRDVAMYXPM-INIZCTEOSA-N	0	3	405.391	3.908	50	5		HHBAHN
O=C(c1ccccc1)c1ccc(NC[C@H]([C@H]2CCOC2)N2CCCC2)c([N+](=O)[O-])c1	ZINC000058162678	568894252	/nfs/dbraw/zinc/89/42/52/568894252.db2.gz	VDHBOXBLCGIUKP-SIKLNZKXSA-N	0	3	409.486	3.739	50	5		HHBAHN
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000009513592	571264492	/nfs/dbraw/zinc/26/44/92/571264492.db2.gz	MNEIALOVGXCYMY-UHFFFAOYSA-N	0	3	419.865	3.873	50	5		HHBAHN
CN(CCCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)Cc1ccccc1	ZINC000024471026	558598606	/nfs/dbraw/zinc/59/86/06/558598606.db2.gz	IGCLSZIGQJTUCJ-UHFFFAOYSA-N	0	3	413.521	3.793	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1	ZINC000005094190	559244423	/nfs/dbraw/zinc/24/44/23/559244423.db2.gz	LGWZTUBTNDZURN-NJDAHSKKSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1c2oc3ccc(F)cc3c(=O)c2C(c2cccc([N+](=O)[O-])c2)N1c1ccccn1	ZINC000009089842	571220217	/nfs/dbraw/zinc/22/02/17/571220217.db2.gz	HTJDVVACKWRWNH-LJQANCHMSA-N	0	3	417.352	3.985	50	5		HHBAHN
O=C(CNC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F	ZINC000004917711	559204442	/nfs/dbraw/zinc/20/44/42/559204442.db2.gz	SLGDLNKRQOSCDZ-UHFFFAOYSA-N	0	3	414.437	3.847	50	5		HHBAHN
CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000005164946	559277821	/nfs/dbraw/zinc/27/78/21/559277821.db2.gz	WPGRDECMCNXIMZ-HXUWFJFHSA-N	0	3	421.453	3.588	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102715457	560823120	/nfs/dbraw/zinc/82/31/20/560823120.db2.gz	OBTZGXKXSUAATG-PWRODBHTSA-N	0	3	415.405	3.646	50	5		HHBAHN
Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc([N+](=O)[O-])c1)N(c1nncs1)C3=O	ZINC000001889708	569057042	/nfs/dbraw/zinc/05/70/42/569057042.db2.gz	KSQVSEWLFCYZJW-MRXNPFEDSA-N	0	3	420.406	3.611	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1	ZINC000169685016	569132785	/nfs/dbraw/zinc/13/27/85/569132785.db2.gz	FKTXAJQBICUBOF-PCCBWWKXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1CCCC(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000004684483	132282800	/nfs/dbraw/zinc/28/28/00/132282800.db2.gz	HDPVVOQYQHPIKB-UHFFFAOYSA-N	0	3	422.485	3.715	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000170620710	569248838	/nfs/dbraw/zinc/24/88/38/569248838.db2.gz	DKUPHKMYSNNQSX-GBESFXJTSA-N	0	3	421.434	3.707	50	5		HHBAHN
CCO[C@@H](O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)C([N+](=O)[O-])[C@@H]1c1ccccc1	ZINC000019871507	569432190	/nfs/dbraw/zinc/43/21/90/569432190.db2.gz	RJAMVXLGGRZFAI-HVMFNXBNSA-N	0	3	410.392	3.502	50	5		HHBAHN
O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1)NCCN1CCCC1	ZINC000096276524	568715337	/nfs/dbraw/zinc/71/53/37/568715337.db2.gz	NJJMKHZALZKHEY-IBGZPJMESA-N	0	3	424.476	3.949	50	5		HHBAHN
Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)s1	ZINC000002703622	568801749	/nfs/dbraw/zinc/80/17/49/568801749.db2.gz	HIVIQHPMTSOPKT-INIZCTEOSA-N	0	3	420.406	3.611	50	5		HHBAHN
O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000001216558	568824736	/nfs/dbraw/zinc/82/47/36/568824736.db2.gz	NTPKBJQYPBERJW-PGMHBOJBSA-N	0	3	417.469	3.644	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000169688906	569135647	/nfs/dbraw/zinc/13/56/47/569135647.db2.gz	NHKZQPFXZRNZHB-GBESFXJTSA-N	0	3	421.434	3.707	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000008741606	571110395	/nfs/dbraw/zinc/11/03/95/571110395.db2.gz	DKUPHKMYSNNQSX-GUDVDZBRSA-N	0	3	421.434	3.707	50	5		HHBAHN
O=C(Nc1ccc2c3c(cccc31)CC2)c1cc([N+](=O)[O-])ccc1N1CCNCC1	ZINC000004710908	132284773	/nfs/dbraw/zinc/28/47/73/132284773.db2.gz	PCQPHAQADBNWDV-UHFFFAOYSA-N	0	3	402.454	3.509	50	5		HHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1	ZINC000229868069	568715708	/nfs/dbraw/zinc/71/57/08/568715708.db2.gz	KLSOIPVTUNNHBD-QHAWAJNXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C(COc1ccccc1[N+](=O)[O-])NC[C@@H](c1cccs1)N1CCCCCC1	ZINC000027989252	568775827	/nfs/dbraw/zinc/77/58/27/568775827.db2.gz	DHPGTKNRGHDNRL-KRWDZBQOSA-N	0	3	403.504	3.769	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1	ZINC000011582353	569398625	/nfs/dbraw/zinc/39/86/25/569398625.db2.gz	FKTXAJQBICUBOF-QHAWAJNXSA-N	0	3	415.405	3.646	50	5		HHBAHN
CCO[C@H](O)[C@H]1N[C@@H](c2ccc(C(F)(F)F)cc2)C([N+](=O)[O-])[C@@H]1c1ccccc1	ZINC000019871509	569432211	/nfs/dbraw/zinc/43/22/11/569432211.db2.gz	RJAMVXLGGRZFAI-BCYZHJNNSA-N	0	3	410.392	3.502	50	5		HHBAHN
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1	ZINC000004573349	557569105	/nfs/dbraw/zinc/56/91/05/557569105.db2.gz	CYXZSDMOMRXCPF-UHFFFAOYSA-N	0	3	403.910	3.975	50	5		HHBAHN
CN(C)C1(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)CCCCCC1	ZINC000024982809	558624451	/nfs/dbraw/zinc/62/44/51/558624451.db2.gz	ZDRZXCBMYAWJTE-UHFFFAOYSA-N	0	3	405.542	3.926	50	5		HHBAHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCCN1CCOCC1	ZINC000071767289	558910546	/nfs/dbraw/zinc/91/05/46/558910546.db2.gz	WDTAJTITCPIQRC-UHFFFAOYSA-N	0	3	410.587	3.944	50	5		HHBAHN
O=C(c1ccc(CN2CCCCC2)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1	ZINC000018078486	560774801	/nfs/dbraw/zinc/77/48/01/560774801.db2.gz	YLMSTLJSBUGVCF-UHFFFAOYSA-N	0	3	408.502	3.543	50	5		HHBAHN
CC(C)(C)OC(=O)NC[C@H](NCC(=O)Nc1ccccc1[N+](=O)[O-])C1CCCCC1	ZINC000095466623	568624338	/nfs/dbraw/zinc/62/43/38/568624338.db2.gz	MSIDNFYSXNOKRV-KRWDZBQOSA-N	0	3	420.510	3.597	50	5		HHBAHN
O=C(COc1ccccc1[N+](=O)[O-])NC[C@H](c1cccs1)N1CCCCCC1	ZINC000027989247	568775872	/nfs/dbraw/zinc/77/58/72/568775872.db2.gz	DHPGTKNRGHDNRL-QGZVFWFLSA-N	0	3	403.504	3.769	50	5		HHBAHN
O=C1[C@@H]2C(=C([O-])N1c1ccccc1[N+](=O)[O-])ON(c1ccccc1)[C@H]2c1ccccc1	ZINC000137328358	569053636	/nfs/dbraw/zinc/05/36/36/569053636.db2.gz	INEDVKVVWCQTTM-PCCBWWKXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000137328358	569053637	/nfs/dbraw/zinc/05/36/37/569053637.db2.gz	INEDVKVVWCQTTM-PCCBWWKXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])cc1	ZINC000013748529	558863028	/nfs/dbraw/zinc/86/30/28/558863028.db2.gz	NTPKBJQYPBERJW-LTGZKZEYSA-N	0	3	417.469	3.644	50	5		HHBAHN
O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(F)cc1)NCCN1CCCC1	ZINC000096276523	568715312	/nfs/dbraw/zinc/71/53/12/568715312.db2.gz	NJJMKHZALZKHEY-LJQANCHMSA-N	0	3	424.476	3.949	50	5		HHBAHN
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccnn1[C@H]1CCN(Cc2ccccc2)C1	ZINC000225494077	970106627	/nfs/dbraw/zinc/10/66/27/970106627.db2.gz	RHJXFEDGASQVJP-GLCJEOIMSA-N	0	3	417.469	3.890	50	5		HHBAHN
COc1ccccc1[C@H](CNc1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-])N1CCCC1	ZINC000032869509	524793358	/nfs/dbraw/zinc/79/33/58/524793358.db2.gz	RJQWAOUITJLSSY-NRFANRHFSA-N	0	3	424.501	3.745	50	5		HHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1	ZINC000226983776	568825862	/nfs/dbraw/zinc/82/58/62/568825862.db2.gz	LGWZTUBTNDZURN-PCCBWWKXSA-N	0	3	415.405	3.646	50	5		HHBAHN
O=C(COc1ccc([N+](=O)[O-])cc1)NC[C@@H](c1cccs1)N1CCCCCC1	ZINC000027744266	569392373	/nfs/dbraw/zinc/39/23/73/569392373.db2.gz	HJLWIRVRYWDULT-SFHVURJKSA-N	0	3	403.504	3.769	50	5		HHBAHN
Cc1cc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)no1	ZINC000009109237	571221995	/nfs/dbraw/zinc/22/19/95/571221995.db2.gz	YCLQLQXESPUYGX-GOSISDBHSA-N	0	3	421.340	3.887	50	5		HHBAHN
CC(C)[C@@H](N[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000011092886	558760186	/nfs/dbraw/zinc/76/01/86/558760186.db2.gz	CTHJEBZTTPVVFO-RNODOKPDSA-N	0	3	417.437	3.819	50	5		HHBAHN
Nc1ccc(C(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2c2ccccc2)cc1[N+](=O)[O-]	ZINC000225769207	568781120	/nfs/dbraw/zinc/78/11/20/568781120.db2.gz	XORUJPBCCBKIOR-RBBKRZOGSA-N	0	3	416.481	3.575	50	5		HHBAHN
O=C1N=C2N(CCN3CCCCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])s1	ZINC000013749710	558863247	/nfs/dbraw/zinc/86/32/47/558863247.db2.gz	MKPFBDPGRKHIDN-NBVRZTHBSA-N	0	3	423.498	3.706	50	5		HHBAHN
COc1cc([N+](=O)[O-])ccc1NC(=S)NC1CCN(Cc2ccccc2)CC1	ZINC000005041942	559235553	/nfs/dbraw/zinc/23/55/53/559235553.db2.gz	XKXLUUAGGMPLQZ-UHFFFAOYSA-N	0	3	400.504	3.554	50	5		HHBAHN
CC1CCN(c2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2[N+](=O)[O-])CC1	ZINC000013096780	569408853	/nfs/dbraw/zinc/40/88/53/569408853.db2.gz	UGCXDWUQXIBQGL-QFIPXVFZSA-N	0	3	410.518	3.864	50	5		HHBAHN
CN(C)Cc1ccccc1CNC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000009349125	571250573	/nfs/dbraw/zinc/25/05/73/571250573.db2.gz	IIJTUAYRDGALNS-UHFFFAOYSA-N	0	3	424.423	3.794	50	5		HHBAHN