smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O	ZINC000002968040	194185600	/nfs/dbraw/zinc/18/56/00/194185600.db2.gz	RQMNMRVPCTVDON-IBGZPJMESA-N	0	3	465.535	3.793	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000017917250	556271433	/nfs/dbraw/zinc/27/14/33/556271433.db2.gz	URRNKCCGLYISGN-ZLNRFVROSA-N	0	3	493.447	3.802	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000017971334	556273840	/nfs/dbraw/zinc/27/38/40/556273840.db2.gz	CEFWHDCPWNQIKV-ZRBLBEILSA-N	0	3	475.457	3.663	50	5		JHBAHN
COCCN(C[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C	ZINC000034740363	569655363	/nfs/dbraw/zinc/65/53/63/569655363.db2.gz	AMOOICGZBQAIBW-ISKFKSNPSA-N	0	3	469.582	3.950	50	5		JHBAHN
COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1	ZINC000101075491	569781507	/nfs/dbraw/zinc/78/15/07/569781507.db2.gz	OHQNDLZFMYZILX-ZRBLBEILSA-N	0	3	475.457	3.663	50	5		JHBAHN
COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1	ZINC000102734112	569818434	/nfs/dbraw/zinc/81/84/34/569818434.db2.gz	OHQNDLZFMYZILX-YTFSRNRJSA-N	0	3	475.457	3.663	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102748662	569820392	/nfs/dbraw/zinc/82/03/92/569820392.db2.gz	CEFWHDCPWNQIKV-DNVJHFABSA-N	0	3	475.457	3.663	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000009330878	555100819	/nfs/dbraw/zinc/10/08/19/555100819.db2.gz	SNAIXWGWRZKBQP-NJDAHSKKSA-N	0	3	460.402	3.554	50	5		JHBAHN
COc1ccc([C@H](CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])N2CCCC2)cc1	ZINC000023744545	556087185	/nfs/dbraw/zinc/08/71/85/556087185.db2.gz	RKBTVPBRXWYFRY-QFIPXVFZSA-N	0	3	462.572	3.539	50	5		JHBAHN
O=C(CC1N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N2C1=O)NCc1ccco1	ZINC000002967882	194185788	/nfs/dbraw/zinc/18/57/88/194185788.db2.gz	CYEFMMBMJRSMSK-FQEVSTJZSA-N	0	3	489.513	3.786	50	5		JHBAHN
C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1	ZINC000058156798	195367373	/nfs/dbraw/zinc/36/73/73/195367373.db2.gz	COAMBSFWKVRRGU-PMACEKPBSA-N	0	3	469.611	3.531	50	5		JHBAHN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@H]2CCCC[C@H]2C)c(OC)c1	ZINC000015935133	556072832	/nfs/dbraw/zinc/07/28/32/556072832.db2.gz	XVZFANJTUJUUPS-BEFAXECRSA-N	0	3	470.526	3.971	50	5		JHBAHN
O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12	ZINC000035894863	569723231	/nfs/dbraw/zinc/72/32/31/569723231.db2.gz	JPZQCXACZAOJJI-FYYLOGMGSA-N	0	3	454.596	3.621	50	5		JHBAHN
O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12	ZINC000169681787	569870821	/nfs/dbraw/zinc/87/08/21/569870821.db2.gz	XDVBUQZPVWDLFD-UPVQGACJSA-N	0	3	452.530	3.656	50	5		JHBAHN
COc1ccc([C@@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2[N+](=O)[O-])cc1	ZINC000248249162	570076767	/nfs/dbraw/zinc/07/67/67/570076767.db2.gz	OGWHSRIFGMCRDG-ZFFYZDHPSA-N	0	3	467.485	3.793	50	5		JHBAHN
COc1ccc(NC(=O)CCN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c([N+](=O)[O-])c1	ZINC000058182792	195372603	/nfs/dbraw/zinc/37/26/03/195372603.db2.gz	ILVSJHZTUUSKPP-UHFFFAOYSA-N	0	3	450.499	3.597	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000009234669	555008637	/nfs/dbraw/zinc/00/86/37/555008637.db2.gz	HVSLJCNNKSPPCA-NJDAHSKKSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000018037001	556278374	/nfs/dbraw/zinc/27/83/74/556278374.db2.gz	HVSLJCNNKSPPCA-QHAWAJNXSA-N	0	3	460.402	3.554	50	5		JHBAHN
CN(C)CCNC(=O)c1cc2scc(Br)c2n1Cc1cccc([N+](=O)[O-])c1	ZINC000037542867	569793960	/nfs/dbraw/zinc/79/39/60/569793960.db2.gz	QUYZKYHXVXMOLB-UHFFFAOYSA-N	0	3	451.346	3.713	50	5		JHBAHN
CN(C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000102782517	569823836	/nfs/dbraw/zinc/82/38/36/569823836.db2.gz	QQPPRBXHGATKNV-SFTDATJTSA-N	0	3	450.539	3.843	50	5		JHBAHN
Cc1nn(Cc2ccc(C(=O)NCCCN3CCN(C)C[C@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-]	ZINC000106747875	569855483	/nfs/dbraw/zinc/85/54/83/569855483.db2.gz	VDBHKUQBZQHXJM-VWLOTQADSA-N	0	3	490.608	3.565	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000143602951	569867601	/nfs/dbraw/zinc/86/76/01/569867601.db2.gz	IIKLQEGSDUZIGC-RBZQAINGSA-N	0	3	489.484	3.972	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000227235960	570040122	/nfs/dbraw/zinc/04/01/22/570040122.db2.gz	HVSLJCNNKSPPCA-PCCBWWKXSA-N	0	3	460.402	3.554	50	5		JHBAHN
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2C)cc1	ZINC000238900866	570047509	/nfs/dbraw/zinc/04/75/09/570047509.db2.gz	KLZMKBDOVNSZSV-ZRBLBEILSA-N	0	3	459.458	3.963	50	5		JHBAHN
C[C@H]1CCCCN1CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12	ZINC000009860264	195000552	/nfs/dbraw/zinc/00/05/52/195000552.db2.gz	FSSSAJAPGPVFJR-FQEVSTJZSA-N	0	3	496.619	3.906	50	5		JHBAHN
C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1	ZINC000058156800	195367436	/nfs/dbraw/zinc/36/74/36/195367436.db2.gz	COAMBSFWKVRRGU-UXHICEINSA-N	0	3	469.611	3.531	50	5		JHBAHN
COc1ccc2c(c1)oc1c(c2=O)C(c2cccc([N+](=O)[O-])c2)N(c2nnc(C)s2)C1=O	ZINC000008738109	554639444	/nfs/dbraw/zinc/63/94/44/554639444.db2.gz	DKXUSXJGJJUTTL-QGZVFWFLSA-N	0	3	450.432	3.620	50	5		JHBAHN
COC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1	ZINC000008762113	554661708	/nfs/dbraw/zinc/66/17/08/554661708.db2.gz	JDFGIAMGXCGAPW-UHFFFAOYSA-N	0	3	496.608	3.571	50	5		JHBAHN
COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1	ZINC000008687828	562953589	/nfs/dbraw/zinc/95/35/89/562953589.db2.gz	ZTSTZMCJXAIHKT-QHCPKHFHSA-N	0	3	474.583	3.637	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101098111	569782453	/nfs/dbraw/zinc/78/24/53/569782453.db2.gz	HTCXICINKGOFAI-VXNXHJTFSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102750900	569820890	/nfs/dbraw/zinc/82/08/90/569820890.db2.gz	FDRVSJNOHWSSMY-DNVJHFABSA-N	0	3	493.447	3.802	50	5		JHBAHN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@@H]2CCCC[C@H]2C)c(OC)c1	ZINC000015935132	556072903	/nfs/dbraw/zinc/07/29/03/556072903.db2.gz	XVZFANJTUJUUPS-DNVCBOLYSA-N	0	3	470.526	3.971	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101137483	569784297	/nfs/dbraw/zinc/78/42/97/569784297.db2.gz	FDRVSJNOHWSSMY-ZRBLBEILSA-N	0	3	493.447	3.802	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102738669	569818907	/nfs/dbraw/zinc/81/89/07/569818907.db2.gz	IIKLQEGSDUZIGC-WXFUMESZSA-N	0	3	489.484	3.972	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000217985540	569882374	/nfs/dbraw/zinc/88/23/74/569882374.db2.gz	OYBIPZLORQVUKO-PWRODBHTSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1[C@@H]1CCCN1Cc1ccccc1	ZINC000058357707	195378642	/nfs/dbraw/zinc/37/86/42/195378642.db2.gz	CIVOIZBTNPSQGP-UPVQGACJSA-N	0	3	464.566	3.701	50	5		JHBAHN
C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1	ZINC000058156796	195367368	/nfs/dbraw/zinc/36/73/68/195367368.db2.gz	COAMBSFWKVRRGU-WOJBJXKFSA-N	0	3	469.611	3.531	50	5		JHBAHN
COC(=O)Cc1c[nH]c2cccc(OC[C@H](O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12	ZINC000008926111	554822298	/nfs/dbraw/zinc/82/22/98/554822298.db2.gz	HEMKEGRAIBMAKZ-HXUWFJFHSA-N	0	3	469.538	3.832	50	5		JHBAHN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@@H]2CCCC[C@@H]2C)c(OC)c1	ZINC000015935130	556072755	/nfs/dbraw/zinc/07/27/55/556072755.db2.gz	XVZFANJTUJUUPS-HNAYVOBHSA-N	0	3	470.526	3.971	50	5		JHBAHN
O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12	ZINC000035894865	569723258	/nfs/dbraw/zinc/72/32/58/569723258.db2.gz	JPZQCXACZAOJJI-JTHBVZDNSA-N	0	3	454.596	3.621	50	5		JHBAHN
CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000101234434	569787783	/nfs/dbraw/zinc/78/77/83/569787783.db2.gz	DECWLHVNAHLOPI-ZRBLBEILSA-N	0	3	472.457	3.604	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000137608269	569865039	/nfs/dbraw/zinc/86/50/39/569865039.db2.gz	URRNKCCGLYISGN-YTFSRNRJSA-N	0	3	493.447	3.802	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000217393016	569880033	/nfs/dbraw/zinc/88/00/33/569880033.db2.gz	ABYRMNMCPPHIFQ-PWRODBHTSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000245309040	570062878	/nfs/dbraw/zinc/06/28/78/570062878.db2.gz	ABYRMNMCPPHIFQ-QHAWAJNXSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C(c1ccc(F)cc1)N1CCc2ccccc2[C@H]1C([N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000003128308	194229080	/nfs/dbraw/zinc/22/90/80/194229080.db2.gz	QXZKRASABCPTLP-JTHBVZDNSA-N	0	3	454.479	3.642	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000009191290	554963410	/nfs/dbraw/zinc/96/34/10/554963410.db2.gz	OYBIPZLORQVUKO-NJDAHSKKSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NC1CCN(Cc2ccccc2)CC1	ZINC000015207661	555884474	/nfs/dbraw/zinc/88/44/74/555884474.db2.gz	ZJAZQGGZUWERBC-UHFFFAOYSA-N	0	3	458.584	3.846	50	5		JHBAHN
COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1	ZINC000017721337	556264602	/nfs/dbraw/zinc/26/46/02/556264602.db2.gz	OHQNDLZFMYZILX-ZLNRFVROSA-N	0	3	475.457	3.663	50	5		JHBAHN
COCCN(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(OC)c1)C(=O)C(C)C	ZINC000248137579	570075154	/nfs/dbraw/zinc/07/51/54/570075154.db2.gz	AMOOICGZBQAIBW-UPVQGACJSA-N	0	3	469.582	3.950	50	5		JHBAHN
C[C@@H]1CCCC[C@@H]1NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155138	555675274	/nfs/dbraw/zinc/67/52/74/555675274.db2.gz	OKFOLXXPZFGXGD-BEFAXECRSA-N	0	3	468.510	3.725	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018143130	556293693	/nfs/dbraw/zinc/29/36/93/556293693.db2.gz	IIKLQEGSDUZIGC-VXNXHJTFSA-N	0	3	489.484	3.972	50	5		JHBAHN
O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ncnn21	ZINC000036619098	569778536	/nfs/dbraw/zinc/77/85/36/569778536.db2.gz	RFJAOAGOBFWNGY-UHFFFAOYSA-N	0	3	457.494	3.938	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000217411065	569880005	/nfs/dbraw/zinc/88/00/05/569880005.db2.gz	HVSLJCNNKSPPCA-PWRODBHTSA-N	0	3	460.402	3.554	50	5		JHBAHN
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN(C)C)cc1	ZINC000012197479	526078727	/nfs/dbraw/zinc/07/87/27/526078727.db2.gz	OFKYNOGEHLLOPY-PGMHBOJBSA-N	0	3	462.506	3.612	50	5		JHBAHN
C[C@H]1CCCC[C@@H]1NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155140	555675241	/nfs/dbraw/zinc/67/52/41/555675241.db2.gz	OKFOLXXPZFGXGD-KXBFYZLASA-N	0	3	468.510	3.725	50	5		JHBAHN
CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102765628	569822853	/nfs/dbraw/zinc/82/28/53/569822853.db2.gz	DECWLHVNAHLOPI-DNVJHFABSA-N	0	3	472.457	3.604	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000137803162	569865281	/nfs/dbraw/zinc/86/52/81/569865281.db2.gz	OYBIPZLORQVUKO-PCCBWWKXSA-N	0	3	460.402	3.554	50	5		JHBAHN
COCCN(C[C@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(OC)c1)C(=O)C(C)C	ZINC000248137581	570075130	/nfs/dbraw/zinc/07/51/30/570075130.db2.gz	AMOOICGZBQAIBW-VWNXMTODSA-N	0	3	469.582	3.950	50	5		JHBAHN
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O	ZINC000002968042	194185663	/nfs/dbraw/zinc/18/56/63/194185663.db2.gz	RQMNMRVPCTVDON-LJQANCHMSA-N	0	3	465.535	3.793	50	5		JHBAHN
Cc1ccc(-c2nn(-c3cc(N4CCNCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1C	ZINC000009721080	194917405	/nfs/dbraw/zinc/91/74/05/194917405.db2.gz	FTNQRMOHYFMJRH-UHFFFAOYSA-N	0	3	455.518	3.987	50	5		JHBAHN
COC(=O)C1CCN(Cc2ccc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1	ZINC000008762111	554661675	/nfs/dbraw/zinc/66/16/75/554661675.db2.gz	XYFRLVLKALKQQZ-UHFFFAOYSA-N	0	3	496.608	3.571	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@H]2CCCC[C@H]2C)cc(OC)c1	ZINC000015936866	556074866	/nfs/dbraw/zinc/07/48/66/556074866.db2.gz	MGVZWCKFQJBSEW-VFNWGFHPSA-N	0	3	470.526	3.971	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000137858464	569865414	/nfs/dbraw/zinc/86/54/14/569865414.db2.gz	LVEVNSILPXFQHJ-RBZQAINGSA-N	0	3	489.484	3.972	50	5		JHBAHN
O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12	ZINC000169681786	569870852	/nfs/dbraw/zinc/87/08/52/569870852.db2.gz	XDVBUQZPVWDLFD-VWNXMTODSA-N	0	3	452.530	3.656	50	5		JHBAHN
COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2C)cc1	ZINC000238900865	570047535	/nfs/dbraw/zinc/04/75/35/570047535.db2.gz	KLZMKBDOVNSZSV-ZLNRFVROSA-N	0	3	459.458	3.963	50	5		JHBAHN
O=C(CC1N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N2C1=O)NCc1ccco1	ZINC000002967884	194185774	/nfs/dbraw/zinc/18/57/74/194185774.db2.gz	CYEFMMBMJRSMSK-HXUWFJFHSA-N	0	3	489.513	3.786	50	5		JHBAHN
O=C(c1ccc(F)cc1)N1CCc2ccccc2[C@H]1C([N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000003128307	194229150	/nfs/dbraw/zinc/22/91/50/194229150.db2.gz	QXZKRASABCPTLP-GMAHTHKFSA-N	0	3	454.479	3.642	50	5		JHBAHN
C[C@H]1CCCC[C@H]1NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155144	555675311	/nfs/dbraw/zinc/67/53/11/555675311.db2.gz	OKFOLXXPZFGXGD-HNAYVOBHSA-N	0	3	468.510	3.725	50	5		JHBAHN
COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000102743877	569819478	/nfs/dbraw/zinc/81/94/78/569819478.db2.gz	LYPNGYSKAYHGLJ-YPAWHYETSA-N	0	3	463.421	3.794	50	5		JHBAHN
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1[C@@H]1CCCN1Cc1ccccc1	ZINC000106531757	569854332	/nfs/dbraw/zinc/85/43/32/569854332.db2.gz	CIVOIZBTNPSQGP-LADGPHEKSA-N	0	3	464.566	3.701	50	5		JHBAHN
CN(C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]	ZINC000245343511	570067356	/nfs/dbraw/zinc/06/73/56/570067356.db2.gz	QQPPRBXHGATKNV-NHCUHLMSSA-N	0	3	450.539	3.843	50	5		JHBAHN
CCC(CC)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1	ZINC000012474172	521563756	/nfs/dbraw/zinc/56/37/56/521563756.db2.gz	FLBKCIODNUDDOO-UHFFFAOYSA-N	0	3	453.518	3.739	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000013777732	555617157	/nfs/dbraw/zinc/61/71/57/555617157.db2.gz	LVEVNSILPXFQHJ-VXNXHJTFSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2C)cc1	ZINC000012017584	555885311	/nfs/dbraw/zinc/88/53/11/555885311.db2.gz	KLZMKBDOVNSZSV-DNVJHFABSA-N	0	3	459.458	3.963	50	5		JHBAHN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@H]2CCCC[C@@H]2C)c(OC)c1	ZINC000015935131	556072881	/nfs/dbraw/zinc/07/28/81/556072881.db2.gz	XVZFANJTUJUUPS-KXBFYZLASA-N	0	3	470.526	3.971	50	5		JHBAHN
Cc1c(NC(=O)CCN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cccc1[N+](=O)[O-]	ZINC000040149613	569819279	/nfs/dbraw/zinc/81/92/79/569819279.db2.gz	VDEIEGYFNZMWNG-UHFFFAOYSA-N	0	3	490.358	3.740	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(F)cc1	ZINC000217436462	569880001	/nfs/dbraw/zinc/88/00/01/569880001.db2.gz	BNEXLFTYXKUVTR-PCCBWWKXSA-N	0	3	478.392	3.693	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccccc2)cc(OC)c1	ZINC000020155064	555675011	/nfs/dbraw/zinc/67/50/11/555675011.db2.gz	MGOAVLXRACLNLS-UHFFFAOYSA-N	0	3	478.505	3.635	50	5		JHBAHN
CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccccc2)cc1	ZINC000020155067	555675035	/nfs/dbraw/zinc/67/50/35/555675035.db2.gz	HLILTOSPCYSLOB-UHFFFAOYSA-N	0	3	490.516	3.795	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101095678	569782359	/nfs/dbraw/zinc/78/23/59/569782359.db2.gz	IIKLQEGSDUZIGC-SMIHKQSGSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1	ZINC000102698566	569816196	/nfs/dbraw/zinc/81/61/96/569816196.db2.gz	VBVWROWRQDQKRV-DNVJHFABSA-N	0	3	475.457	3.663	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000227249168	570040156	/nfs/dbraw/zinc/04/01/56/570040156.db2.gz	SNAIXWGWRZKBQP-PCCBWWKXSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(F)cc1	ZINC000245245197	570058961	/nfs/dbraw/zinc/05/89/61/570058961.db2.gz	BNEXLFTYXKUVTR-PWRODBHTSA-N	0	3	478.392	3.693	50	5		JHBAHN
COc1ccc([C@@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2[N+](=O)[O-])cc1	ZINC000248249157	570076703	/nfs/dbraw/zinc/07/67/03/570076703.db2.gz	OGWHSRIFGMCRDG-CXSMSNRLSA-N	0	3	467.485	3.793	50	5		JHBAHN
O=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1	ZINC000001023762	194004712	/nfs/dbraw/zinc/00/47/12/194004712.db2.gz	IOMCDXVULWOIFV-KRWDZBQOSA-N	0	3	462.959	3.810	50	5		JHBAHN
Cc1nn(Cc2ccc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)o2)c(C)c1[N+](=O)[O-]	ZINC000008455201	569591582	/nfs/dbraw/zinc/59/15/82/569591582.db2.gz	CFIIMXZIRCGVDN-UHFFFAOYSA-N	0	3	467.570	3.776	50	5		JHBAHN
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000100011067	569751411	/nfs/dbraw/zinc/75/14/11/569751411.db2.gz	VXMOONUMYLCFJD-DHLKQENFSA-N	0	3	491.544	3.820	50	5	world	JHBAHN
COc1c2occc2c(OC)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1[O-]	ZINC000001820609	194146186	/nfs/dbraw/zinc/14/61/86/194146186.db2.gz	XTRKZMFPKIQAIJ-HNNXBMFYSA-O	0	3	470.498	3.840	50	5	biogenic	JHBAHN
CC1CCN(S(=O)(=O)c2ccc(N3CCCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)CC1	ZINC000009913980	195022565	/nfs/dbraw/zinc/02/25/65/195022565.db2.gz	CWFGIGFYOHMSBY-UHFFFAOYSA-N	0	3	472.611	3.728	50	5		JHBAHN
C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1	ZINC000058156794	195367541	/nfs/dbraw/zinc/36/75/41/195367541.db2.gz	COAMBSFWKVRRGU-VQTJNVASSA-N	0	3	469.611	3.531	50	5		JHBAHN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CC[C@@H](N2CCCC2)C1	ZINC000071874897	569699172	/nfs/dbraw/zinc/69/91/72/569699172.db2.gz	IOYWENPZCOFSFK-OAHLLOKOSA-N	0	3	450.948	3.724	50	5		JHBAHN
COC(=O)Cc1c[nH]c2cccc(OC[C@@H](O)CN(Cc3ccc([N+](=O)[O-])cc3)C(C)(C)C)c12	ZINC000001314340	194083742	/nfs/dbraw/zinc/08/37/42/194083742.db2.gz	HEMKEGRAIBMAKZ-FQEVSTJZSA-N	0	3	469.538	3.832	50	5		JHBAHN
O=C(CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O)NCc1ccco1	ZINC000002967835	194185390	/nfs/dbraw/zinc/18/53/90/194185390.db2.gz	GELMGNUVZMWMQV-FQEVSTJZSA-N	0	3	489.513	3.786	50	5		JHBAHN
CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)NC(C)(C)C2	ZINC000003405754	194313618	/nfs/dbraw/zinc/31/36/18/194313618.db2.gz	VFEDLTHSLNBKCL-UHFFFAOYSA-N	0	3	489.550	3.788	50	5		JHBAHN
C[C@@H]1CCCCN1CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12	ZINC000009860263	195000564	/nfs/dbraw/zinc/00/05/64/195000564.db2.gz	FSSSAJAPGPVFJR-HXUWFJFHSA-N	0	3	496.619	3.906	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000018087339	556285965	/nfs/dbraw/zinc/28/59/65/556285965.db2.gz	OYBIPZLORQVUKO-QHAWAJNXSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CC[C@H](N2CCCC2)C1	ZINC000071874894	569699151	/nfs/dbraw/zinc/69/91/51/569699151.db2.gz	IOYWENPZCOFSFK-HNNXBMFYSA-N	0	3	450.948	3.724	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102753761	569821081	/nfs/dbraw/zinc/82/10/81/569821081.db2.gz	LVEVNSILPXFQHJ-WXFUMESZSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000143589327	569867595	/nfs/dbraw/zinc/86/75/95/569867595.db2.gz	LYPNGYSKAYHGLJ-BHDDXSALSA-N	0	3	463.421	3.794	50	5		JHBAHN
COc1ccc([C@@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2[N+](=O)[O-])cc1	ZINC000248249160	570076736	/nfs/dbraw/zinc/07/67/36/570076736.db2.gz	OGWHSRIFGMCRDG-WSOYEBOPSA-N	0	3	467.485	3.793	50	5		JHBAHN
CN(C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000020738869	195214286	/nfs/dbraw/zinc/21/42/86/195214286.db2.gz	QQPPRBXHGATKNV-OYRHEFFESA-N	0	3	450.539	3.843	50	5		JHBAHN
Cc1nn(Cc2ccc(C(=O)NCCCN3CCN(C)C[C@@H]3c3ccccc3)cc2)c(C)c1[N+](=O)[O-]	ZINC000030000463	556362119	/nfs/dbraw/zinc/36/21/19/556362119.db2.gz	VDBHKUQBZQHXJM-RUZDIDTESA-N	0	3	490.608	3.565	50	5		JHBAHN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000217389886	569879998	/nfs/dbraw/zinc/87/99/98/569879998.db2.gz	KFACZZMHGZERSN-YPAWHYETSA-N	0	3	474.429	3.863	50	5		JHBAHN
O=[N+]([O-])c1ccc(OC[C@H](O)CN2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1	ZINC000008616609	527372622	/nfs/dbraw/zinc/37/26/22/527372622.db2.gz	IOMCDXVULWOIFV-QGZVFWFLSA-N	0	3	462.959	3.810	50	5		JHBAHN
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000000598360	553711056	/nfs/dbraw/zinc/71/10/56/553711056.db2.gz	VXMOONUMYLCFJD-RCZVLFRGSA-N	0	3	491.544	3.820	50	5	in-vitro	JHBAHN
COc1ccc(CCNCC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)cc1OC	ZINC000020155001	555674756	/nfs/dbraw/zinc/67/47/56/555674756.db2.gz	QKPITHYICVXJQL-UHFFFAOYSA-N	0	3	496.495	3.774	50	5		JHBAHN
COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1	ZINC000102734115	569818456	/nfs/dbraw/zinc/81/84/56/569818456.db2.gz	OHQNDLZFMYZILX-DNVJHFABSA-N	0	3	475.457	3.663	50	5		JHBAHN
O=C(NCCc1cccs1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12	ZINC000169677105	569868470	/nfs/dbraw/zinc/86/84/70/569868470.db2.gz	JPZQCXACZAOJJI-GGAORHGYSA-N	0	3	454.596	3.621	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1	ZINC000245245196	570058897	/nfs/dbraw/zinc/05/88/97/570058897.db2.gz	BNEXLFTYXKUVTR-NJDAHSKKSA-N	0	3	478.392	3.693	50	5		JHBAHN
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@H]1[C@H]1CCCN1Cc1ccccc1	ZINC000058357706	195378650	/nfs/dbraw/zinc/37/86/50/195378650.db2.gz	CIVOIZBTNPSQGP-VWNXMTODSA-N	0	3	464.566	3.701	50	5		JHBAHN
CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2)cc1	ZINC000020155198	555675248	/nfs/dbraw/zinc/67/52/48/555675248.db2.gz	MQAPSOFIBUIRRW-UHFFFAOYSA-N	0	3	468.510	3.885	50	5		JHBAHN
COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1	ZINC000008687827	562953596	/nfs/dbraw/zinc/95/35/96/562953596.db2.gz	ZTSTZMCJXAIHKT-HSZRJFAPSA-N	0	3	474.583	3.637	50	5		JHBAHN
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000100011071	569751399	/nfs/dbraw/zinc/75/13/99/569751399.db2.gz	VXMOONUMYLCFJD-WIOPSUGQSA-N	0	3	491.544	3.820	50	5		JHBAHN
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2C)cc1	ZINC000138597979	569866009	/nfs/dbraw/zinc/86/60/09/569866009.db2.gz	KLZMKBDOVNSZSV-YTFSRNRJSA-N	0	3	459.458	3.963	50	5		JHBAHN
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N2C1=O	ZINC000002968058	194185729	/nfs/dbraw/zinc/18/57/29/194185729.db2.gz	RDKDNOCVEAPLAQ-LJQANCHMSA-N	0	3	465.535	3.793	50	5		JHBAHN
COc1ccc2c(c1)oc1c(c2=O)C(c2cccc([N+](=O)[O-])c2)N(c2nnc(C)s2)C1=O	ZINC000008738110	554639518	/nfs/dbraw/zinc/63/95/18/554639518.db2.gz	DKXUSXJGJJUTTL-KRWDZBQOSA-N	0	3	450.432	3.620	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000137648326	569865108	/nfs/dbraw/zinc/86/51/08/569865108.db2.gz	CEFWHDCPWNQIKV-YTFSRNRJSA-N	0	3	475.457	3.663	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000217393095	569879985	/nfs/dbraw/zinc/87/99/85/569879985.db2.gz	ABYRMNMCPPHIFQ-NJDAHSKKSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1	ZINC000217436543	569880037	/nfs/dbraw/zinc/88/00/37/569880037.db2.gz	BNEXLFTYXKUVTR-QHAWAJNXSA-N	0	3	478.392	3.693	50	5		JHBAHN
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccccc2)c(OC)c1	ZINC000020155062	555675041	/nfs/dbraw/zinc/67/50/41/555675041.db2.gz	SKWNBUPQNIQHMT-UHFFFAOYSA-N	0	3	478.505	3.635	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccc(C)cc2)cc(OC)c1	ZINC000020155090	555675052	/nfs/dbraw/zinc/67/50/52/555675052.db2.gz	YFCMJTUBYVVDLH-UHFFFAOYSA-N	0	3	492.532	3.944	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@@H]2CCCC[C@@H]2C)cc(OC)c1	ZINC000015936863	556074823	/nfs/dbraw/zinc/07/48/23/556074823.db2.gz	MGVZWCKFQJBSEW-YCRPNKLZSA-N	0	3	470.526	3.971	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102739530	569818975	/nfs/dbraw/zinc/81/89/75/569818975.db2.gz	HTCXICINKGOFAI-WXFUMESZSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102739530	569818976	/nfs/dbraw/zinc/81/89/76/569818976.db2.gz	HTCXICINKGOFAI-WXFUMESZSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000227026458	570039610	/nfs/dbraw/zinc/03/96/10/570039610.db2.gz	FDRVSJNOHWSSMY-YTFSRNRJSA-N	0	3	493.447	3.802	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@H]2CCCC[C@@H]2C)cc(OC)c1	ZINC000015936864	556074831	/nfs/dbraw/zinc/07/48/31/556074831.db2.gz	MGVZWCKFQJBSEW-BTYIYWSLSA-N	0	3	470.526	3.971	50	5		JHBAHN
CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000018032541	556278288	/nfs/dbraw/zinc/27/82/88/556278288.db2.gz	DECWLHVNAHLOPI-ZLNRFVROSA-N	0	3	472.457	3.604	50	5		JHBAHN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000084400879	569709076	/nfs/dbraw/zinc/70/90/76/569709076.db2.gz	ZBBHBTPTTSWHBA-DEOSSOPVSA-N	0	3	479.533	3.678	50	5	aggregator,fda	JHBAHN
O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@@H]12	ZINC000169677106	569868478	/nfs/dbraw/zinc/86/84/78/569868478.db2.gz	JPZQCXACZAOJJI-GMAHTHKFSA-N	0	3	454.596	3.621	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000217846126	569881850	/nfs/dbraw/zinc/88/18/50/569881850.db2.gz	SNAIXWGWRZKBQP-PWRODBHTSA-N	0	3	460.402	3.554	50	5		JHBAHN
CCC(CC)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(OC)c2)CC1	ZINC000016285890	521563537	/nfs/dbraw/zinc/56/35/37/521563537.db2.gz	JFAZKMBUBCCYCO-UHFFFAOYSA-N	0	3	483.569	3.600	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN[C@@H]2CCCC[C@H]2C)cc(OC)c1	ZINC000015936865	556074876	/nfs/dbraw/zinc/07/48/76/556074876.db2.gz	MGVZWCKFQJBSEW-QVKFZJNVSA-N	0	3	470.526	3.971	50	5		JHBAHN
COc1ccc([C@@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2[N+](=O)[O-])cc1	ZINC000016037880	556120360	/nfs/dbraw/zinc/12/03/60/556120360.db2.gz	OGWHSRIFGMCRDG-OJJQZRKESA-N	0	3	467.485	3.793	50	5		JHBAHN
O=C(NCc1cccc(F)c1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12	ZINC000035871027	569718450	/nfs/dbraw/zinc/71/84/50/569718450.db2.gz	XDVBUQZPVWDLFD-LADGPHEKSA-N	0	3	452.530	3.656	50	5		JHBAHN
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1	ZINC000100887074	569774258	/nfs/dbraw/zinc/77/42/58/569774258.db2.gz	VBVWROWRQDQKRV-ZLNRFVROSA-N	0	3	475.457	3.663	50	5		JHBAHN
COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000101112590	569783279	/nfs/dbraw/zinc/78/32/79/569783279.db2.gz	LYPNGYSKAYHGLJ-BDTNDASRSA-N	0	3	463.421	3.794	50	5		JHBAHN
O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000137880097	569865381	/nfs/dbraw/zinc/86/53/81/569865381.db2.gz	ABYRMNMCPPHIFQ-PCCBWWKXSA-N	0	3	460.402	3.554	50	5		JHBAHN
COc1ccc([C@@H](CNc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])N2CCCC2)cc1	ZINC000023744541	556087108	/nfs/dbraw/zinc/08/71/08/556087108.db2.gz	RKBTVPBRXWYFRY-JOCHJYFZSA-N	0	3	462.572	3.539	50	5		JHBAHN
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000026569563	556257144	/nfs/dbraw/zinc/25/71/44/556257144.db2.gz	VXMOONUMYLCFJD-RDGATRHJSA-N	0	3	491.544	3.820	50	5	in-vitro	JHBAHN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000019796087	556373930	/nfs/dbraw/zinc/37/39/30/556373930.db2.gz	ZBBHBTPTTSWHBA-XMMPIXPASA-N	0	3	479.533	3.678	50	5	aggregator,fda	JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101127275	569783837	/nfs/dbraw/zinc/78/38/37/569783837.db2.gz	CEFWHDCPWNQIKV-ZLNRFVROSA-N	0	3	475.457	3.663	50	5		JHBAHN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101164954	569785431	/nfs/dbraw/zinc/78/54/31/569785431.db2.gz	KFACZZMHGZERSN-BDTNDASRSA-N	0	3	474.429	3.863	50	5		JHBAHN
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N2C1=O	ZINC000002968056	194185581	/nfs/dbraw/zinc/18/55/81/194185581.db2.gz	RDKDNOCVEAPLAQ-IBGZPJMESA-N	0	3	465.535	3.793	50	5		JHBAHN
O=C(c1ccc(F)cc1)N1CCc2ccccc2[C@@H]1C([N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000003128305	194229062	/nfs/dbraw/zinc/22/90/62/194229062.db2.gz	QXZKRASABCPTLP-GGAORHGYSA-N	0	3	454.479	3.642	50	5		JHBAHN
Cc1ccc(S(=O)(=O)Oc2ccc3oc4cccc(NCCN(C)C)c4c(=O)c3c2)cc1	ZINC000005486759	525625033	/nfs/dbraw/zinc/62/50/33/525625033.db2.gz	FGZKSRRBULAADD-UHFFFAOYSA-N	0	3	452.532	3.996	50	5		JHBAHN
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNC2CCCCC2)cc(OC)c1	ZINC000015936875	556074951	/nfs/dbraw/zinc/07/49/51/556074951.db2.gz	IXUVGKUYTXPOOZ-UHFFFAOYSA-N	0	3	456.499	3.725	50	5		JHBAHN
COCCN(C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(OC)c1)C(=O)C(C)C	ZINC000034740362	569655440	/nfs/dbraw/zinc/65/54/40/569655440.db2.gz	AMOOICGZBQAIBW-LADGPHEKSA-N	0	3	469.582	3.950	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101237317	569787773	/nfs/dbraw/zinc/78/77/73/569787773.db2.gz	URRNKCCGLYISGN-ZRBLBEILSA-N	0	3	493.447	3.802	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000102766024	569822874	/nfs/dbraw/zinc/82/28/74/569822874.db2.gz	URRNKCCGLYISGN-DNVJHFABSA-N	0	3	493.447	3.802	50	5		JHBAHN
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCC[C@@H]1[C@H]1CCCN1Cc1ccccc1	ZINC000106531759	569854308	/nfs/dbraw/zinc/85/43/08/569854308.db2.gz	CIVOIZBTNPSQGP-ISKFKSNPSA-N	0	3	464.566	3.701	50	5		JHBAHN
Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000143607652	569867703	/nfs/dbraw/zinc/86/77/03/569867703.db2.gz	KFACZZMHGZERSN-BHDDXSALSA-N	0	3	474.429	3.863	50	5		JHBAHN
O=C(CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O)NCc1ccco1	ZINC000002967837	194185410	/nfs/dbraw/zinc/18/54/10/194185410.db2.gz	GELMGNUVZMWMQV-HXUWFJFHSA-N	0	3	489.513	3.786	50	5		JHBAHN
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1	ZINC000018163399	556296973	/nfs/dbraw/zinc/29/69/73/556296973.db2.gz	VBVWROWRQDQKRV-ZRBLBEILSA-N	0	3	475.457	3.663	50	5		JHBAHN
CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000137711574	569865177	/nfs/dbraw/zinc/86/51/77/569865177.db2.gz	DECWLHVNAHLOPI-YTFSRNRJSA-N	0	3	472.457	3.604	50	5		JHBAHN
CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000137711574	569865178	/nfs/dbraw/zinc/86/51/78/569865178.db2.gz	DECWLHVNAHLOPI-YTFSRNRJSA-N	0	3	472.457	3.604	50	5		JHBAHN
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1	ZINC000137914490	569865420	/nfs/dbraw/zinc/86/54/20/569865420.db2.gz	VBVWROWRQDQKRV-YTFSRNRJSA-N	0	3	475.457	3.663	50	5		JHBAHN
O=C(c1ccc(F)cc1)N1CCc2ccccc2[C@@H]1C([N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000003128306	194229106	/nfs/dbraw/zinc/22/91/06/194229106.db2.gz	QXZKRASABCPTLP-FYYLOGMGSA-N	0	3	454.479	3.642	50	5		JHBAHN
Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN(C)C)cc1	ZINC000002677478	554280519	/nfs/dbraw/zinc/28/05/19/554280519.db2.gz	OFKYNOGEHLLOPY-LTGZKZEYSA-N	0	3	462.506	3.612	50	5		JHBAHN
C[C@@H]1CCCC[C@H]1NCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155142	555675253	/nfs/dbraw/zinc/67/52/53/555675253.db2.gz	OKFOLXXPZFGXGD-DNVCBOLYSA-N	0	3	468.510	3.725	50	5		JHBAHN
O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000018167434	556297361	/nfs/dbraw/zinc/29/73/61/556297361.db2.gz	SNAIXWGWRZKBQP-QHAWAJNXSA-N	0	3	460.402	3.554	50	5		JHBAHN
O=C(NCc1cccc(F)c1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C3CCCC3)C[C@H]12	ZINC000035871025	569718479	/nfs/dbraw/zinc/71/84/79/569718479.db2.gz	XDVBUQZPVWDLFD-ISKFKSNPSA-N	0	3	452.530	3.656	50	5		JHBAHN
CCN1CCN(c2ccc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2C)CC1	ZINC000011323868	555772597	/nfs/dbraw/zinc/77/25/97/555772597.db2.gz	CAHBNYAUFAGAMZ-UHFFFAOYSA-N	0	3	451.571	3.900	50	5		JHBAHN
COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000018044186	556279520	/nfs/dbraw/zinc/27/95/20/556279520.db2.gz	LYPNGYSKAYHGLJ-VSKRKVRLSA-N	0	3	463.421	3.794	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018120327	556290402	/nfs/dbraw/zinc/29/04/02/556290402.db2.gz	HTCXICINKGOFAI-SMIHKQSGSA-N	0	3	489.484	3.972	50	5		JHBAHN
Cc1ccc(C(=O)NCCN2CCCC2)c(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)n1	ZINC000034725528	569652849	/nfs/dbraw/zinc/65/28/49/569652849.db2.gz	QCXAYXUPWHZVBG-UHFFFAOYSA-N	0	3	451.571	3.503	50	5		JHBAHN
COc1c2occc2c(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1[O-]	ZINC000001820608	194146081	/nfs/dbraw/zinc/14/60/81/194146081.db2.gz	XTRKZMFPKIQAIJ-OAHLLOKOSA-O	0	3	470.498	3.840	50	5	biogenic	JHBAHN
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000012775022	195120120	/nfs/dbraw/zinc/12/01/20/195120120.db2.gz	IPNFSFAELBDYFG-UHFFFAOYSA-N	0	3	495.557	3.757	50	5		JHBAHN
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000013758795	555611918	/nfs/dbraw/zinc/61/19/18/555611918.db2.gz	HTCXICINKGOFAI-RBZQAINGSA-N	0	3	489.484	3.972	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000018124975	556291541	/nfs/dbraw/zinc/29/15/41/556291541.db2.gz	FDRVSJNOHWSSMY-ZLNRFVROSA-N	0	3	493.447	3.802	50	5		JHBAHN
Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000018178602	556298794	/nfs/dbraw/zinc/29/87/94/556298794.db2.gz	KFACZZMHGZERSN-VSKRKVRLSA-N	0	3	474.429	3.863	50	5		JHBAHN
COc1ccc([C@H]2C(=C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2[N+](=O)[O-])cc1	ZINC000009380083	555141947	/nfs/dbraw/zinc/14/19/47/555141947.db2.gz	OGWHSRIFGMCRDG-ZYQDXHPFSA-N	0	3	467.485	3.793	50	5		JHBAHN
COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	ZINC000101151153	569784747	/nfs/dbraw/zinc/78/47/47/569784747.db2.gz	LVEVNSILPXFQHJ-SMIHKQSGSA-N	0	3	489.484	3.972	50	5		JHBAHN