smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@@H](O)CCC	ZINC000036206604	518800828	/nfs/dbraw/zinc/80/08/28/518800828.db2.gz	JUUXEZQYYHHVIH-HNNXBMFYSA-N	-1	3	413.543	3.809	50	30		HHEAHM
CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc([O-])c(Br)c1	ZINC000036612618	519370516	/nfs/dbraw/zinc/37/05/16/519370516.db2.gz	MPMMGUHTPYADDR-QGZVFWFLSA-N	-1	3	403.301	3.674	50	30		HHEAHM
COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(Br)c1[O-]	ZINC000022148037	522005566	/nfs/dbraw/zinc/00/55/66/522005566.db2.gz	KIYXXGUWSNFJGO-XKZIYDEJSA-N	-1	3	418.335	3.623	50	30		HHEAHM
COC(=O)c1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1	ZINC000095351746	522169135	/nfs/dbraw/zinc/16/91/35/522169135.db2.gz	GUXKOCUKGJWDBU-IBGZPJMESA-N	-1	3	415.449	3.929	50	30		HHEAHM
C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(C#N)cc1	ZINC000032910448	526002116	/nfs/dbraw/zinc/00/21/16/526002116.db2.gz	BRTDDDYTJMRHIB-ZDUSSCGKSA-N	-1	3	416.466	3.512	50	30		HHEAHM
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000003094448	557445828	/nfs/dbraw/zinc/44/58/28/557445828.db2.gz	WRWLWXWPUJIZLO-SFHVURJKSA-N	-1	3	403.862	3.751	50	30		HHEAHM
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000004624619	557573724	/nfs/dbraw/zinc/57/37/24/557573724.db2.gz	SZTVHLWNMURXND-QGZVFWFLSA-N	-1	3	411.841	3.796	50	30		HHEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	ZINC000004422712	558536764	/nfs/dbraw/zinc/53/67/64/558536764.db2.gz	WEKPZBSLSARHKC-ZVBGSRNCSA-N	-1	3	404.257	3.805	50	30		HHEAHM
CCCOc1ccc(/C=N/N2[C@H](c3cccc(OC(C)C)c3)NN[C@@H]2[S-])cc1	ZINC000019171157	558847363	/nfs/dbraw/zinc/84/73/63/558847363.db2.gz	QMVXGVUETPCMCR-WHOFGVDJSA-N	-1	3	400.548	3.919	50	30		HHEAHM
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000019314974	558867108	/nfs/dbraw/zinc/86/71/08/558867108.db2.gz	FTJMQLYTODXGEZ-KRWDZBQOSA-N	-1	3	405.878	3.831	50	30		HHEAHM
N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc([O-])cc3)o1)CCCC2	ZINC000004950790	559215758	/nfs/dbraw/zinc/21/57/58/559215758.db2.gz	RQOGHTWPLRZTPL-UHFFFAOYSA-N	-1	3	412.496	3.985	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2ccccc2[O-])nc2sc(CC)cc2c1=O	ZINC000005017273	559228569	/nfs/dbraw/zinc/22/85/69/559228569.db2.gz	BZYOGFQSNLQGCK-UHFFFAOYSA-N	-1	3	401.513	3.643	50	30		HHEAHM
N#Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2F)cc1	ZINC000136633035	560614607	/nfs/dbraw/zinc/61/46/07/560614607.db2.gz	YJUDYOPKUHFMAL-BHDDXSALSA-N	-1	3	413.408	3.748	50	30		HHEAHM
CCCCCCCNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1)c1ccco1	ZINC000101668202	560798242	/nfs/dbraw/zinc/79/82/42/560798242.db2.gz	AXAZKVCBDGXLPP-IBGZPJMESA-N	-1	3	422.547	3.785	50	30		HHEAHM
CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@]2(O)c2ccccc2)cc1	ZINC000102519436	560815659	/nfs/dbraw/zinc/81/56/59/560815659.db2.gz	JTECMHGRDGPSFT-PKKMQQDCSA-N	-1	3	415.445	3.816	50	30		HHEAHM
CC(=NC[C@@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000103145670	560839036	/nfs/dbraw/zinc/83/90/36/560839036.db2.gz	YXSKUQYORQJZQY-NQWZYWRBSA-N	-1	3	410.421	3.782	50	30		HHEAHM
O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3[N-][C@H](c3ccc4c(c3)OCCO4)C12	ZINC000012390505	568694891	/nfs/dbraw/zinc/69/48/91/568694891.db2.gz	JMJFPNHVPNITAX-HXPMCKFVSA-N	-1	3	422.466	3.882	50	30		HHEAHM
CCn1ncc(Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000002776360	568807959	/nfs/dbraw/zinc/80/79/59/568807959.db2.gz	YMQKBIQPDRVDIM-SECBINFHSA-N	-1	3	407.952	3.741	50	30		HHEAHM
CCN(c1ccccc1)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccccn2)c1	ZINC000006025799	568835767	/nfs/dbraw/zinc/83/57/67/568835767.db2.gz	DHMIVTVZSAMUPO-FQEVSTJZSA-N	-1	3	405.479	3.787	50	30		HHEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000006694028	569091296	/nfs/dbraw/zinc/09/12/96/569091296.db2.gz	BWYSYMNGUOVXTR-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1/C(=N/Cc2ccccc2)SCC1(C)C	ZINC000007987228	961393061	/nfs/dbraw/zinc/39/30/61/961393061.db2.gz	AKLHMTHQXIUESI-LVWGJNHUSA-N	-1	3	422.554	3.706	50	30		HHEAHM
COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)c1	ZINC000005445653	557654298	/nfs/dbraw/zinc/65/42/98/557654298.db2.gz	MRJIWRSNBHPXAQ-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2cccc(Br)c2)cc1	ZINC000008566159	557795244	/nfs/dbraw/zinc/79/52/44/557795244.db2.gz	YHJCVNLDTZDQRV-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(Br)c2)cc1	ZINC000008566159	557795247	/nfs/dbraw/zinc/79/52/47/557795247.db2.gz	YHJCVNLDTZDQRV-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2F)cc1	ZINC000013810715	558884392	/nfs/dbraw/zinc/88/43/92/558884392.db2.gz	YJUDYOPKUHFMAL-YPAWHYETSA-N	-1	3	413.408	3.748	50	30		HHEAHM
COC(=O)c1cc(/N=C/c2cc(Br)ccc2[O-])ccc1N1CCOCC1	ZINC000102414116	559150277	/nfs/dbraw/zinc/15/02/77/559150277.db2.gz	YTDSKSJLLDOXDD-CIAFOILYSA-N	-1	3	419.275	3.529	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000102732715	560822598	/nfs/dbraw/zinc/82/25/98/560822598.db2.gz	REQISZOMSJLGMP-YDJIHCHBSA-N	-1	3	415.449	3.810	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000102929345	560834725	/nfs/dbraw/zinc/83/47/25/560834725.db2.gz	LCLMGSPUFVLJKI-UYTDBDHRSA-N	-1	3	407.407	3.678	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000102929345	560834726	/nfs/dbraw/zinc/83/47/26/560834726.db2.gz	LCLMGSPUFVLJKI-UYTDBDHRSA-N	-1	3	407.407	3.678	50	30		HHEAHM
COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(O)cc3)C2)cc1	ZINC000012389297	568691198	/nfs/dbraw/zinc/69/11/98/568691198.db2.gz	ABLXFKFCSRJBFC-VLIAUNLRSA-N	-1	3	404.426	3.763	50	30		HHEAHM
COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)ccc1O	ZINC000012391447	568695968	/nfs/dbraw/zinc/69/59/68/568695968.db2.gz	DHBBBXWBGMLJPZ-BBATYDOGSA-N	-1	3	410.455	3.825	50	30		HHEAHM
N#CC(=C([O-])c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1	ZINC000008166239	568979742	/nfs/dbraw/zinc/97/97/42/568979742.db2.gz	DNKWVGAACVBPHK-FQEVSTJZSA-N	-1	3	417.490	3.713	50	30		HHEAHM
CC(=CC(=O)C(F)(F)F)Nc1ccccc1C(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F	ZINC000006077374	568993044	/nfs/dbraw/zinc/99/30/44/568993044.db2.gz	CCYUKMGLRJJCFX-HEWZJLJBSA-N	-1	3	423.313	3.606	50	30		HHEAHM
COc1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc(Br)c1[O-]	ZINC000002387603	569282748	/nfs/dbraw/zinc/28/27/48/569282748.db2.gz	YZROHNWJBUSBGB-UFWORHAWSA-N	-1	3	423.267	3.732	50	30		HHEAHM
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(O)c2[O-])C1=O	ZINC000036257824	520535787	/nfs/dbraw/zinc/53/57/87/520535787.db2.gz	NJHOQRAUHGYYNV-LFIBNONCSA-N	-1	3	413.451	3.650	50	30		HHEAHM
COc1cccc(-n2c(C)cc(C([O-])=C(C#N)c3nnc4n3CCCCC4)c2C)c1	ZINC000054726839	525746187	/nfs/dbraw/zinc/74/61/87/525746187.db2.gz	BSAZQKJQQFUTQI-FQEVSTJZSA-N	-1	3	403.486	3.911	50	30		HHEAHM
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O/N=C(\C)c2ccccc2[O-])cc1	ZINC000001048127	557157833	/nfs/dbraw/zinc/15/78/33/557157833.db2.gz	GDKGQGODFNPXNY-CJLVFECKSA-N	-1	3	418.515	3.784	50	30		HHEAHM
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000004360031	557546563	/nfs/dbraw/zinc/54/65/63/557546563.db2.gz	RQLFGIZWNMSOHD-IBGZPJMESA-N	-1	3	401.422	3.871	50	30		HHEAHM
O=C1[N-]/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1	ZINC000017028488	558812262	/nfs/dbraw/zinc/81/22/62/558812262.db2.gz	BFQNOONFYJGQGW-CQSZACIVSA-N	-1	3	406.261	3.819	50	30		HHEAHM
Cn1c(-c2ccc(Br)cc2)cs/c1=N/N=C/c1ccc(O)cc1[O-]	ZINC000101386914	560793934	/nfs/dbraw/zinc/79/39/34/560793934.db2.gz	BZRLJYLESIQNEA-JSLOUNHLSA-N	-1	3	404.289	3.862	50	30		HHEAHM
COc1cc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)ccc1O	ZINC000000677889	568461253	/nfs/dbraw/zinc/46/12/53/568461253.db2.gz	SIKVHNWRWQWVEE-KRWDZBQOSA-N	-1	3	418.243	3.652	50	30		HHEAHM
COc1cc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O	ZINC000000677889	568461255	/nfs/dbraw/zinc/46/12/55/568461255.db2.gz	SIKVHNWRWQWVEE-KRWDZBQOSA-N	-1	3	418.243	3.652	50	30		HHEAHM
COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC	ZINC000012348283	568495372	/nfs/dbraw/zinc/49/53/72/568495372.db2.gz	NXENTKVCYCUSHO-HXUWFJFHSA-N	-1	3	417.465	3.747	50	30		HHEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C	ZINC000020310043	568598628	/nfs/dbraw/zinc/59/86/28/568598628.db2.gz	IAJKNQLNVGTJER-NRFANRHFSA-N	-1	3	408.498	3.539	50	30		HHEAHM
Cc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc([N-]C(=O)c2cccs2)s1	ZINC000020486321	568613236	/nfs/dbraw/zinc/61/32/36/568613236.db2.gz	NEMMGSVPGBVYRQ-LLVKDONJSA-N	-1	3	420.541	3.684	50	30		HHEAHM
COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1	ZINC000012409122	568712391	/nfs/dbraw/zinc/71/23/91/568712391.db2.gz	IVVCTVIXEQIJBU-WLRWDXFRSA-N	-1	3	408.414	3.659	50	30		HHEAHM
CCn1ncc(Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2	ZINC000002776359	568807928	/nfs/dbraw/zinc/80/79/28/568807928.db2.gz	YMQKBIQPDRVDIM-VIFPVBQESA-N	-1	3	407.952	3.741	50	30		HHEAHM
CCCOc1ccc(/C=N/N2[C@H]([S-])NN[C@H]2c2cccc(OC(C)C)c2)cc1	ZINC000257346743	568817526	/nfs/dbraw/zinc/81/75/26/568817526.db2.gz	QMVXGVUETPCMCR-SMCFQVJDSA-N	-1	3	400.548	3.919	50	30		HHEAHM
COC(=O)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1	ZINC000009404823	571255257	/nfs/dbraw/zinc/25/52/57/571255257.db2.gz	ZKXHEMSAYFMMOH-NSHDSACASA-N	-1	3	413.524	3.658	50	30		HHEAHM
CC(=O)O[C@H](C(=O)[N-]C(=Nc1nc(C)cc(C)n1)Nc1ccccc1)c1ccccc1	ZINC000002346096	557338766	/nfs/dbraw/zinc/33/87/66/557338766.db2.gz	PRXIZIVNNUSXDJ-FQEVSTJZSA-N	-1	3	417.469	3.614	50	30		HHEAHM
COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)ccc1O	ZINC000005445620	557654165	/nfs/dbraw/zinc/65/41/65/557654165.db2.gz	QCDYLNIOAOLICA-HXUWFJFHSA-N	-1	3	402.406	3.579	50	30		HHEAHM
O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc2ccccc21	ZINC000005518980	557659431	/nfs/dbraw/zinc/65/94/31/557659431.db2.gz	UBEJOKYDDFOGFX-MEGCXXLRSA-N	-1	3	404.451	3.912	50	30		HHEAHM
Cc1nc(NC(=N)Nc2ccccc2C(F)(F)F)[n-]c(=O)c1Cc1ccccc1	ZINC000020512155	558382371	/nfs/dbraw/zinc/38/23/71/558382371.db2.gz	ULTVWMLBYQACCP-UHFFFAOYSA-N	-1	3	401.392	3.746	50	30		HHEAHM
COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(Br)c1[O-]	ZINC000012561360	558428052	/nfs/dbraw/zinc/42/80/52/558428052.db2.gz	KIYXXGUWSNFJGO-LPYMAVHISA-N	-1	3	418.335	3.623	50	30		HHEAHM
CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccccc1Cl	ZINC000004422737	558534005	/nfs/dbraw/zinc/53/40/05/558534005.db2.gz	KHACIHVALBXPHI-SSDVNMTOSA-N	-1	3	413.865	3.550	50	30		HHEAHM
COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-]	ZINC000000626593	560178554	/nfs/dbraw/zinc/17/85/54/560178554.db2.gz	XPGFHNDBGHFQQE-SFHVURJKSA-N	-1	3	405.878	3.974	50	30	biogenic,in-vitro	HHEAHM
CC(=NC[C@@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000018157470	560780446	/nfs/dbraw/zinc/78/04/46/560780446.db2.gz	YXSKUQYORQJZQY-ZOCVZFIWSA-N	-1	3	410.421	3.782	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1	ZINC000102713755	560823144	/nfs/dbraw/zinc/82/31/44/560823144.db2.gz	QSYLREMGTMFJBN-LFVOPCPISA-N	-1	3	401.422	3.502	50	30		HHEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000102858543	560831195	/nfs/dbraw/zinc/83/11/95/560831195.db2.gz	OJMGOLHPPPOZAZ-YDJIHCHBSA-N	-1	3	415.405	3.925	50	30		HHEAHM
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000102858543	560831196	/nfs/dbraw/zinc/83/11/96/560831196.db2.gz	OJMGOLHPPPOZAZ-YDJIHCHBSA-N	-1	3	415.405	3.925	50	30		HHEAHM
O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000104081717	560847990	/nfs/dbraw/zinc/84/79/90/560847990.db2.gz	JAGWWPNQILGWSB-NHFXJNLRSA-N	-1	3	416.389	3.927	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccccc1[O-]	ZINC000002851118	568510539	/nfs/dbraw/zinc/51/05/39/568510539.db2.gz	RTFIQVMOXUDEKD-UHFFFAOYSA-N	-1	3	410.499	3.966	50	30		HHEAHM
COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1O	ZINC000096901047	568765075	/nfs/dbraw/zinc/76/50/75/568765075.db2.gz	NWVUVOGEDPCEBQ-IBGZPJMESA-N	-1	3	403.438	3.857	50	30		HHEAHM
C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1	ZINC000001104800	568770092	/nfs/dbraw/zinc/77/00/92/568770092.db2.gz	BFRSVXFGAHNYNC-NSHDSACASA-N	-1	3	413.524	3.643	50	30		HHEAHM
Cc1nn(C)c(C(=O)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1[N+](=O)[O-]	ZINC000002781628	568808333	/nfs/dbraw/zinc/80/83/33/568808333.db2.gz	OFOYCZOABSYURM-LLVKDONJSA-N	-1	3	401.492	3.973	50	30		HHEAHM
CC(C)OC(=O)C[C@H]([N-]S(=O)(=O)c1ccccc1C#N)c1ccccc1Cl	ZINC000015358772	519749194	/nfs/dbraw/zinc/74/91/94/519749194.db2.gz	DCYRLUIIRJOBPG-KRWDZBQOSA-N	-1	3	406.891	3.573	50	30		HHEAHM
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC2)C1=O	ZINC000020610554	522817373	/nfs/dbraw/zinc/81/73/73/522817373.db2.gz	VBGVNTIRLDOCGH-NHDPSOOVSA-N	-1	3	411.454	3.630	50	30	biogenic	HHEAHM
Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccccc1I	ZINC000001041947	557153741	/nfs/dbraw/zinc/15/37/41/557153741.db2.gz	HLXABQPVOXBDIR-GFCCVEGCSA-N	-1	3	401.207	3.668	50	30		HHEAHM
CCOC(=O)c1sc(N=NCc2cc(Br)c([O-])c(OC)c2)nc1C	ZINC000003961739	557503993	/nfs/dbraw/zinc/50/39/93/557503993.db2.gz	FWZFIRRSDKNWBE-REZTVBANSA-N	-1	3	414.281	3.551	50	30		HHEAHM
O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccccc4[O-])nn3cnc1O2	ZINC000005348885	557646212	/nfs/dbraw/zinc/64/62/12/557646212.db2.gz	RPYYAWRBDGJLSK-GOSISDBHSA-N	-1	3	400.394	3.621	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1OC	ZINC000005583092	557663439	/nfs/dbraw/zinc/66/34/39/557663439.db2.gz	UFHHDGICBFDCRV-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000008426069	557787900	/nfs/dbraw/zinc/78/79/00/557787900.db2.gz	TYLKDVCGOAPAML-MRXNPFEDSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000008426069	557787902	/nfs/dbraw/zinc/78/79/02/557787902.db2.gz	TYLKDVCGOAPAML-MRXNPFEDSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CCn1ncc(-c2ccnc3c(C(=O)[N-]c4sc5c(c4C#N)CCC5)cnn32)c1C	ZINC000013644614	558849158	/nfs/dbraw/zinc/84/91/58/558849158.db2.gz	LNKPLRSWJBQBIE-UHFFFAOYSA-N	-1	3	417.498	3.595	50	30		HHEAHM
CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)CC1	ZINC000067321405	558986238	/nfs/dbraw/zinc/98/62/38/558986238.db2.gz	YZAOYFJPAFOXIK-HYARGMPZSA-N	-1	3	416.319	3.964	50	30		HHEAHM
CCCCCCCCCS(=O)(=O)[N-]/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000100985322	560765531	/nfs/dbraw/zinc/76/55/31/560765531.db2.gz	PGHBCVKTIVTDGO-HMMYKYKNSA-N	-1	3	400.541	3.716	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	ZINC000102805325	560827188	/nfs/dbraw/zinc/82/71/88/560827188.db2.gz	KTJGFUQIYMJYHS-MRJHHRETSA-N	-1	3	416.433	3.725	50	30		HHEAHM
COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1	ZINC000012409124	568712336	/nfs/dbraw/zinc/71/23/36/568712336.db2.gz	IVVCTVIXEQIJBU-WYRIXSBYSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	ZINC000005800083	568735475	/nfs/dbraw/zinc/73/54/75/568735475.db2.gz	KEJWGXSDJXLWTE-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000226918584	568824961	/nfs/dbraw/zinc/82/49/61/568824961.db2.gz	JIYBIUMRFZYGLJ-DNVJHFABSA-N	-1	3	409.445	3.918	50	30		HHEAHM
COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O	ZINC000019137970	568852569	/nfs/dbraw/zinc/85/25/69/568852569.db2.gz	ZNIPVWPGFPDHOK-OAQYLSRUSA-N	-1	3	416.433	3.887	50	30		HHEAHM
CC(C)OC(=O)C[C@@H]([N-]S(=O)(=O)c1ccccc1C#N)c1ccccc1Cl	ZINC000015358771	568881371	/nfs/dbraw/zinc/88/13/71/568881371.db2.gz	DCYRLUIIRJOBPG-QGZVFWFLSA-N	-1	3	406.891	3.573	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1	ZINC000012970033	569039690	/nfs/dbraw/zinc/03/96/90/569039690.db2.gz	DUEWDAIHBSLVJT-FQEVSTJZSA-N	-1	3	415.449	3.967	50	30		HHEAHM
CCOC(=O)/C(=N/[N-]c1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1	ZINC000001777813	569052573	/nfs/dbraw/zinc/05/25/73/569052573.db2.gz	GYWCVXGIRSIJFH-PGMHBOJBSA-N	-1	3	416.894	3.705	50	30		HHEAHM
CC1(C)Cc2c(C#N)c([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2CO1	ZINC000009168177	571233172	/nfs/dbraw/zinc/23/31/72/571233172.db2.gz	BMIZEYFRCMASTP-UHFFFAOYSA-N	-1	3	402.388	3.540	50	30		HHEAHM
CCOC(=O)/C(=N\[N-]c1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1	ZINC000033343427	520398644	/nfs/dbraw/zinc/39/86/44/520398644.db2.gz	GYWCVXGIRSIJFH-LTGZKZEYSA-N	-1	3	416.894	3.705	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1	ZINC000010553514	557519540	/nfs/dbraw/zinc/51/95/40/557519540.db2.gz	UEHDCNIYAKFWIU-UHFFFAOYSA-N	-1	3	410.474	3.621	50	30		HHEAHM
CCN(CC)S(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000004507727	557561668	/nfs/dbraw/zinc/56/16/68/557561668.db2.gz	IDXIYZYGCVGWIU-XDHOZWIPSA-N	-1	3	411.321	3.936	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(Cl)cc1Cl	ZINC000005155539	557638335	/nfs/dbraw/zinc/63/83/35/557638335.db2.gz	LBSPPJVLEFOIJG-ZDUSSCGKSA-N	-1	3	406.269	3.571	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1OC	ZINC000005583088	557663447	/nfs/dbraw/zinc/66/34/47/557663447.db2.gz	UFHHDGICBFDCRV-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
Cc1nnc(=O)[n-]c1NN=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1	ZINC000004422781	558533975	/nfs/dbraw/zinc/53/39/75/558533975.db2.gz	VRUMPCQXZVLIDX-ZVBGSRNCSA-N	-1	3	404.257	3.805	50	30		HHEAHM
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(Br)c1[O-]	ZINC000013914732	558832673	/nfs/dbraw/zinc/83/26/73/558832673.db2.gz	MPVKAASEEMBGER-MRXNPFEDSA-N	-1	3	417.259	3.674	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(Cl)cc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000100130189	559162857	/nfs/dbraw/zinc/16/28/57/559162857.db2.gz	MCRCXKMTSFNIRE-CYBMUJFWSA-N	-1	3	406.269	3.571	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccc(-c3ccccc3)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201218	560783157	/nfs/dbraw/zinc/78/31/57/560783157.db2.gz	JHNYKLPNXADHBU-LJQANCHMSA-N	-1	3	419.440	3.895	50	30		HHEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1	ZINC000102731434	560822437	/nfs/dbraw/zinc/82/24/37/560822437.db2.gz	LRBZJLPVEJTTPP-NHFXJNLRSA-N	-1	3	404.422	3.926	50	30		HHEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000102858540	560831125	/nfs/dbraw/zinc/83/11/25/560831125.db2.gz	OJMGOLHPPPOZAZ-NHFXJNLRSA-N	-1	3	415.405	3.925	50	30		HHEAHM
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000102858540	560831127	/nfs/dbraw/zinc/83/11/27/560831127.db2.gz	OJMGOLHPPPOZAZ-NHFXJNLRSA-N	-1	3	415.405	3.925	50	30		HHEAHM
COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)ccc1O	ZINC000012391448	568696077	/nfs/dbraw/zinc/69/60/77/568696077.db2.gz	DHBBBXWBGMLJPZ-ZMZPIMSZSA-N	-1	3	410.455	3.825	50	30		HHEAHM
Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)c1Cl	ZINC000001003179	568762212	/nfs/dbraw/zinc/76/22/12/568762212.db2.gz	HBPMZJFNPYAVHE-UHFFFAOYSA-N	-1	3	407.952	3.711	50	30		HHEAHM
CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C#N)c1C	ZINC000002872544	568813644	/nfs/dbraw/zinc/81/36/44/568813644.db2.gz	JAAIPGXMXGOBDB-UHFFFAOYSA-N	-1	3	416.459	3.579	50	30		HHEAHM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1	ZINC000004041689	568935880	/nfs/dbraw/zinc/93/58/80/568935880.db2.gz	KGSRYONJPVVFMH-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1[O-]	ZINC000002296555	569369415	/nfs/dbraw/zinc/36/94/15/569369415.db2.gz	GBRCAFCITRQNPE-DNTJNYDQSA-N	-1	3	406.305	3.835	50	30		HHEAHM
[O-]c1c(Cl)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1Cl	ZINC000009347887	571250343	/nfs/dbraw/zinc/25/03/43/571250343.db2.gz	OFLVYKGURBDSNL-SRZZPIQSSA-N	-1	3	422.320	3.530	50	30		HHEAHM
COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1OC	ZINC000040287156	524131320	/nfs/dbraw/zinc/13/13/20/524131320.db2.gz	FSAPWDXQFNRKKY-VOJFVSQTSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1OC	ZINC000040287155	524186194	/nfs/dbraw/zinc/18/61/94/524186194.db2.gz	FSAPWDXQFNRKKY-BBATYDOGSA-N	-1	3	408.414	3.659	50	30		HHEAHM
Cc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)c(C)c1	ZINC000040284041	524965172	/nfs/dbraw/zinc/96/51/72/524965172.db2.gz	WQNMPXBWUYOWAG-QHCPKHFHSA-N	-1	3	418.497	3.635	50	30		HHEAHM
COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1O	ZINC000020738728	525269277	/nfs/dbraw/zinc/26/92/77/525269277.db2.gz	DEBBXMOXKCVJNZ-ZMZPIMSZSA-N	-1	3	410.455	3.825	50	30		HHEAHM
O=C1[N-]/C(=N/N=C/c2cccc3ccccc23)S[C@@H]1Cc1cccc([N+](=O)[O-])c1	ZINC000004964815	557617772	/nfs/dbraw/zinc/61/77/72/557617772.db2.gz	RDCPVGKFSSVVFZ-PPRFWAEMSA-N	-1	3	404.451	3.912	50	30		HHEAHM
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc1	ZINC000002713705	557748848	/nfs/dbraw/zinc/74/88/48/557748848.db2.gz	JEHAEBHVKNPNOX-BOPFTXTBSA-N	-1	3	412.492	3.503	50	30		HHEAHM
[O-]c1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1	ZINC000019849082	558295160	/nfs/dbraw/zinc/29/51/60/558295160.db2.gz	HSUWYXXHZGISPD-CIAFOILYSA-N	-1	3	408.727	3.960	50	30		HHEAHM
CCC/C(=N\[N-]S(=O)(=O)c1cc(OC)ccc1OC)c1ccc(Cl)s1	ZINC000017082582	558814824	/nfs/dbraw/zinc/81/48/24/558814824.db2.gz	XNDNDSIZPHEJMB-LDADJPATSA-N	-1	3	402.925	3.901	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC	ZINC000005012553	559228180	/nfs/dbraw/zinc/22/81/80/559228180.db2.gz	SEGOXCWUHNJFPU-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O	ZINC000018196482	560782541	/nfs/dbraw/zinc/78/25/41/560782541.db2.gz	KBFCVXPXVGPGAP-GTNSWQLSSA-N	-1	3	409.467	3.849	50	30		HHEAHM
COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O	ZINC000018196482	560782543	/nfs/dbraw/zinc/78/25/43/560782543.db2.gz	KBFCVXPXVGPGAP-GTNSWQLSSA-N	-1	3	409.467	3.849	50	30		HHEAHM
COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102804045	560826735	/nfs/dbraw/zinc/82/67/35/560826735.db2.gz	LAGCCVACXVXKMZ-NHFXJNLRSA-N	-1	3	404.422	3.926	50	30		HHEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102801838	560828752	/nfs/dbraw/zinc/82/87/52/560828752.db2.gz	SUNRXROFJJEGCB-YDJIHCHBSA-N	-1	3	415.405	3.925	50	30		HHEAHM
COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1	ZINC000012348268	568495400	/nfs/dbraw/zinc/49/54/00/568495400.db2.gz	IYGSTVCRWOHEQD-HXUWFJFHSA-N	-1	3	417.465	3.747	50	30		HHEAHM
Cc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020310040	568598455	/nfs/dbraw/zinc/59/84/55/568598455.db2.gz	VAJVNTPKNPWYCY-JOCHJYFZSA-N	-1	3	422.525	3.847	50	30		HHEAHM
N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1	ZINC000003216681	568862753	/nfs/dbraw/zinc/86/27/53/568862753.db2.gz	WIGZPKQDGMTVNO-GOSISDBHSA-N	-1	3	422.510	3.618	50	30		HHEAHM
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccccn2)c1	ZINC000006831256	569147441	/nfs/dbraw/zinc/14/74/41/569147441.db2.gz	IVXLYRZRJSUCRG-JXFKEZNVSA-N	-1	3	417.490	3.712	50	30		HHEAHM
C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)nc1	ZINC000065063429	569166982	/nfs/dbraw/zinc/16/69/82/569166982.db2.gz	FISSMELMAXROOH-UHFFFAOYSA-N	-1	3	423.494	3.899	50	30		HHEAHM
CCCCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21	ZINC000002254934	569326203	/nfs/dbraw/zinc/32/62/03/569326203.db2.gz	BCDQEMWJUXFBNT-VULFUBBASA-N	-1	3	416.485	3.675	50	30		HHEAHM
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc1	ZINC000002403733	569395856	/nfs/dbraw/zinc/39/58/56/569395856.db2.gz	UKJRMADIIIWRNS-ATVHPVEESA-N	-1	3	412.492	3.503	50	30		HHEAHM
Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccccc1I	ZINC000001041946	557153731	/nfs/dbraw/zinc/15/37/31/557153731.db2.gz	HLXABQPVOXBDIR-LBPRGKRZSA-N	-1	3	401.207	3.668	50	30		HHEAHM
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000001186907	557234741	/nfs/dbraw/zinc/23/47/41/557234741.db2.gz	SDWCWTZCSDSWKE-YBFXNURJSA-N	-1	3	411.321	3.765	50	30		HHEAHM
O=C1N/C(=N/N=C/c2ccccc2[O-])S/C1=C/c1cc([N+](=O)[O-])ccc1Cl	ZINC000004372802	557547985	/nfs/dbraw/zinc/54/79/85/557547985.db2.gz	IUOKZOPJVHDPEV-VPEARVDLSA-N	-1	3	402.819	3.548	50	30		HHEAHM
Cc1nc(NC(=S)NC(=O)C(C)(C)C)sc1C(=O)C=Cc1ccccc1[O-]	ZINC000005678651	557668629	/nfs/dbraw/zinc/66/86/29/557668629.db2.gz	WPNSGISQRLXDTJ-MDZDMXLPSA-N	-1	3	403.529	3.912	50	30		HHEAHM
N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)[N-]C3CC3)c(Cl)cc2Cl)cc1	ZINC000012429179	558404247	/nfs/dbraw/zinc/40/42/47/558404247.db2.gz	KNZQFOGQKWXLIT-UHFFFAOYSA-N	-1	3	424.309	3.752	50	30		HHEAHM
CN(C)c1nc(N=NCc2cc(Cl)ccc2[O-])nc(Nc2ccc(F)cc2)n1	ZINC000004474092	558599271	/nfs/dbraw/zinc/59/92/71/558599271.db2.gz	IJHKUTVJYYIJQT-UFFVCSGVSA-N	-1	3	401.833	3.625	50	30		HHEAHM
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000100439907	559200890	/nfs/dbraw/zinc/20/08/90/559200890.db2.gz	ZEPIQZLDQFUKQB-WOOAAIBNSA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000100439907	559200891	/nfs/dbraw/zinc/20/08/91/559200891.db2.gz	ZEPIQZLDQFUKQB-WOOAAIBNSA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000100439907	559200892	/nfs/dbraw/zinc/20/08/92/559200892.db2.gz	ZEPIQZLDQFUKQB-WOOAAIBNSA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@@H](c1cccc(Cl)c1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201216	560783218	/nfs/dbraw/zinc/78/32/18/560783218.db2.gz	VDBJXHSLPXISEK-GFCCVEGCSA-N	-1	3	412.232	3.535	50	30		HHEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000102731430	560822470	/nfs/dbraw/zinc/82/24/70/560822470.db2.gz	LRBZJLPVEJTTPP-YDJIHCHBSA-N	-1	3	404.422	3.926	50	30		HHEAHM
O=C1c2ccc([N+](=O)[O-])cc2N[C@@H](c2ccccc2O)N1/N=C/c1ccccc1[O-]	ZINC000000719893	568466106	/nfs/dbraw/zinc/46/61/06/568466106.db2.gz	DABGSCBQCYLNRO-XLKWYTADSA-N	-1	3	404.382	3.607	50	30		HHEAHM
COc1ccc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1	ZINC000012348133	568496045	/nfs/dbraw/zinc/49/60/45/568496045.db2.gz	CARDGKGCSNEBJR-HXUWFJFHSA-N	-1	3	417.465	3.747	50	30		HHEAHM
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(Cl)c1[O-]	ZINC000008321776	568497864	/nfs/dbraw/zinc/49/78/64/568497864.db2.gz	MTGJEBDFRTZCCT-BJMVGYQFSA-N	-1	3	409.891	3.591	50	30		HHEAHM
CCn1ncc(Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCCC2	ZINC000002776258	568808050	/nfs/dbraw/zinc/80/80/50/568808050.db2.gz	MNPWFPPGYQOSFW-UHFFFAOYSA-N	-1	3	407.952	3.885	50	30		HHEAHM
N#Cc1c([N-]C(=S)NC(=O)c2cncc(Br)c2)sc2c1CCCC2	ZINC000001179711	568820732	/nfs/dbraw/zinc/82/07/32/568820732.db2.gz	ALWKZKZUQNCFFP-UHFFFAOYSA-N	-1	3	421.345	3.783	50	30		HHEAHM
C=CCN1c2ccc([N-]S(=O)(=O)Cc3ccccc3F)cc2OCC(C)(C)C1=O	ZINC000009167279	571232986	/nfs/dbraw/zinc/23/29/86/571232986.db2.gz	GICPKSKUQRSSHS-UHFFFAOYSA-N	-1	3	418.490	3.705	50	30		HHEAHM
CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc([O-])c(Br)c1	ZINC000036612619	519370817	/nfs/dbraw/zinc/37/08/17/519370817.db2.gz	MPMMGUHTPYADDR-KRWDZBQOSA-N	-1	3	403.301	3.674	50	30		HHEAHM
O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(SCc2ccc(Cl)cc2)[n-]1	ZINC000032988008	527499967	/nfs/dbraw/zinc/49/99/67/527499967.db2.gz	DAYSKVJXOLWVRT-UHFFFAOYSA-N	-1	3	415.862	3.947	50	30		HHEAHM
O=C(Cn1c(=O)oc2ccccc21)Nc1nc(SCc2ccc(Cl)cc2)n[n-]1	ZINC000032988008	527499972	/nfs/dbraw/zinc/49/99/72/527499972.db2.gz	DAYSKVJXOLWVRT-UHFFFAOYSA-N	-1	3	415.862	3.947	50	30		HHEAHM
O=C(Cn1c(=O)oc2ccccc21)Nc1n[n-]c(SCc2ccc(Cl)cc2)n1	ZINC000032988008	527499976	/nfs/dbraw/zinc/49/99/76/527499976.db2.gz	DAYSKVJXOLWVRT-UHFFFAOYSA-N	-1	3	415.862	3.947	50	30		HHEAHM
O=c1c(C=NCc2ccc(F)cc2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000002490598	557352053	/nfs/dbraw/zinc/35/20/53/557352053.db2.gz	QVKQJXASHZYPBE-AUEPDCJTSA-N	-1	3	408.311	3.851	50	30		HHEAHM
O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc2ccccc21	ZINC000011690105	558270012	/nfs/dbraw/zinc/27/00/12/558270012.db2.gz	UBEJOKYDDFOGFX-PPRFWAEMSA-N	-1	3	404.451	3.912	50	30		HHEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1	ZINC000012487722	558423636	/nfs/dbraw/zinc/42/36/36/558423636.db2.gz	BWYSYMNGUOVXTR-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
COC(=S)N=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccc1	ZINC000016671647	558798670	/nfs/dbraw/zinc/79/86/70/558798670.db2.gz	SQHBKZRFYBMAFR-UHFFFAOYSA-N	-1	3	413.318	3.517	50	30		HHEAHM
O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000100439915	559200894	/nfs/dbraw/zinc/20/08/94/559200894.db2.gz	ZEPIQZLDQFUKQB-LFVOPCPISA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000100439915	559200895	/nfs/dbraw/zinc/20/08/95/559200895.db2.gz	ZEPIQZLDQFUKQB-LFVOPCPISA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000100439915	559200896	/nfs/dbraw/zinc/20/08/96/559200896.db2.gz	ZEPIQZLDQFUKQB-LFVOPCPISA-N	-1	3	401.378	3.616	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2ccccc2[O-])nc2sc(C)c(C)c2c1=O	ZINC000005017265	559228623	/nfs/dbraw/zinc/22/86/23/559228623.db2.gz	FMRVNRCXBOPREJ-UHFFFAOYSA-N	-1	3	401.513	3.697	50	30		HHEAHM
CCOC(=O)[C@]([O-])(c1ccc(N(C)C(=O)O/N=C(/Cl)CC)cc1)C(F)(F)F	ZINC000100678938	559254591	/nfs/dbraw/zinc/25/45/91/559254591.db2.gz	XEHFWYXEEFGGSM-VRCTWVPOSA-N	-1	3	410.776	3.535	50	30		HHEAHM
CCOc1cc(CN=NC(=S)NCc2ccccc2)cc(Br)c1[O-]	ZINC000011903717	559265807	/nfs/dbraw/zinc/26/58/07/559265807.db2.gz	RFKUNALDNPHWSJ-RGVLZGJSSA-N	-1	3	408.321	3.963	50	30		HHEAHM
O=c1[n-][nH]c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018196475	560782572	/nfs/dbraw/zinc/78/25/72/560782572.db2.gz	BOYVOTHHSWVYHS-GTNSWQLSSA-N	-1	3	407.451	3.864	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1	ZINC000018200422	560782998	/nfs/dbraw/zinc/78/29/98/560782998.db2.gz	RXZQCXSQLCTWGA-IBGZPJMESA-N	-1	3	413.477	3.931	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1	ZINC000102689651	560819911	/nfs/dbraw/zinc/81/99/11/560819911.db2.gz	KVTNQJKJYFTXBY-WOOAAIBNSA-N	-1	3	422.368	3.949	50	30		HHEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1C	ZINC000102806327	560827280	/nfs/dbraw/zinc/82/72/80/560827280.db2.gz	FXJKDLDXOVGMBW-YDJIHCHBSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000102799250	560828163	/nfs/dbraw/zinc/82/81/63/560828163.db2.gz	XCRTXFRCCUWNRT-UYTDBDHRSA-N	-1	3	410.253	3.963	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1C[C@H](OCc2ccccc2)C1(C)C	ZINC000095467944	568624962	/nfs/dbraw/zinc/62/49/62/568624962.db2.gz	DNSODRVMZGBCIF-SFTDATJTSA-N	-1	3	408.498	3.723	50	30		HHEAHM
O=C1C[C@H](c2cccs2)CC2=Nc3nonc3[N-][C@H](c3ccc4c(c3)OCCO4)C12	ZINC000012390506	568694942	/nfs/dbraw/zinc/69/49/42/568694942.db2.gz	JMJFPNHVPNITAX-CWTRNNRKSA-N	-1	3	422.466	3.882	50	30		HHEAHM
C=C(C[C@@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1	ZINC000003622336	568963205	/nfs/dbraw/zinc/96/32/05/568963205.db2.gz	OQLLEFLMHIXYKZ-GOSISDBHSA-N	-1	3	413.417	3.543	50	30		HHEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1C	ZINC000102806325	569041705	/nfs/dbraw/zinc/04/17/05/569041705.db2.gz	FXJKDLDXOVGMBW-NHFXJNLRSA-N	-1	3	404.422	3.926	50	30		HHEAHM
CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@]2(O)c2ccccc2)cc1	ZINC000006784055	569120641	/nfs/dbraw/zinc/12/06/41/569120641.db2.gz	YJJUMWSBYKXSLL-VWLOTQADSA-N	-1	3	415.445	3.972	50	30		HHEAHM
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1[O-]	ZINC000000627278	557023516	/nfs/dbraw/zinc/02/35/16/557023516.db2.gz	DTOYKEYWMGUAQJ-UHFFFAOYSA-N	-1	3	418.287	3.864	50	30		HHEAHM
CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@H]1N([O-])C(=O)NC1CCCCC1	ZINC000001445199	557266018	/nfs/dbraw/zinc/26/60/18/557266018.db2.gz	RHWOETSLUPYWLP-DORSJAEJSA-N	-1	3	422.576	3.898	50	30		HHEAHM
Cc1cc(C)nc(NC(=NCc2ccc3c(c2)OCO3)[N-]C(=O)Nc2ccccc2)n1	ZINC000004210355	557528856	/nfs/dbraw/zinc/52/88/56/557528856.db2.gz	YGCYDRPZSUFGPZ-UHFFFAOYSA-N	-1	3	418.457	3.612	50	30	aggregator	HHEAHM
CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(C)cc1	ZINC000004953357	557616764	/nfs/dbraw/zinc/61/67/64/557616764.db2.gz	IPSYVMFQZZLNAO-UZYVYHOESA-N	-1	3	401.444	3.596	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(Cl)cc1Cl	ZINC000005155541	557638302	/nfs/dbraw/zinc/63/83/02/557638302.db2.gz	LBSPPJVLEFOIJG-CYBMUJFWSA-N	-1	3	406.269	3.571	50	30		HHEAHM
N#Cc1ccc(S(=O)(=O)NN=c2[n-]cc(C(F)(F)F)cc2Cl)cc1Cl	ZINC000059768530	558484730	/nfs/dbraw/zinc/48/47/30/558484730.db2.gz	JEXRUYCITYVNKH-UHFFFAOYSA-N	-1	3	411.192	3.584	50	30		HHEAHM
N#Cc1ccc(S(=O)(=O)[N-]N=c2[nH]cc(C(F)(F)F)cc2Cl)cc1Cl	ZINC000059768530	558484734	/nfs/dbraw/zinc/48/47/34/558484734.db2.gz	JEXRUYCITYVNKH-UHFFFAOYSA-N	-1	3	411.192	3.584	50	30		HHEAHM
COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O	ZINC000013118861	558516809	/nfs/dbraw/zinc/51/68/09/558516809.db2.gz	FORQNMJDOADJNA-HXUWFJFHSA-N	-1	3	402.406	3.579	50	30		HHEAHM
CCCOc1ccc(/C=N/N2[C@@H]([S-])NN[C@@H]2c2cccc(OC(C)C)c2)cc1	ZINC000019171161	558847380	/nfs/dbraw/zinc/84/73/80/558847380.db2.gz	QMVXGVUETPCMCR-MQXQUQPRSA-N	-1	3	400.548	3.919	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1	ZINC000100331860	559195467	/nfs/dbraw/zinc/19/54/67/559195467.db2.gz	DMCNGYMAAZCMEA-JBCNATCCSA-N	-1	3	416.433	3.725	50	30		HHEAHM
COc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N\[O-])CC(C)(C)C3)cc1OC	ZINC000100931419	560763362	/nfs/dbraw/zinc/76/33/62/560763362.db2.gz	CQIGLWMXLWDOQW-IWIPYMOSSA-N	-1	3	400.475	3.728	50	30		HHEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102801835	560828782	/nfs/dbraw/zinc/82/87/82/560828782.db2.gz	SUNRXROFJJEGCB-NHFXJNLRSA-N	-1	3	415.405	3.925	50	30		HHEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102802468	560828843	/nfs/dbraw/zinc/82/88/43/560828843.db2.gz	NHNQXZSEVNYXEO-NHFXJNLRSA-N	-1	3	415.405	3.925	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102894503	560833277	/nfs/dbraw/zinc/83/32/77/560833277.db2.gz	PFKLDUAOKDJOQX-YDJIHCHBSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COc1cccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1OC	ZINC000012348146	568496074	/nfs/dbraw/zinc/49/60/74/568496074.db2.gz	YTOIMTZCMFFCKF-LJQANCHMSA-N	-1	3	417.465	3.747	50	30		HHEAHM
N#CC(=C([O-])c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1	ZINC000008166247	568979753	/nfs/dbraw/zinc/97/97/53/568979753.db2.gz	DNKWVGAACVBPHK-HXUWFJFHSA-N	-1	3	417.490	3.713	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2nc3ccccc3s2)CC1	ZINC000008278546	568987072	/nfs/dbraw/zinc/98/70/72/568987072.db2.gz	ZNFZICWEJHMGDC-UHFFFAOYSA-N	-1	3	420.538	3.812	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccccc1[O-]	ZINC000001117642	569006405	/nfs/dbraw/zinc/00/64/05/569006405.db2.gz	XQYXUHKSJCROET-UHFFFAOYSA-N	-1	3	402.426	3.846	50	30		HHEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(F)c3)nc(N3CCCC3)n2)cc1	ZINC000008683527	571101262	/nfs/dbraw/zinc/10/12/62/571101262.db2.gz	SFWSUWQILPYFEI-LPYMAVHISA-N	-1	3	422.424	3.709	50	30		HHEAHM
COc1ccc(-c2nc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)sc2C)cc1	ZINC000009496629	571263219	/nfs/dbraw/zinc/26/32/19/571263219.db2.gz	MBCFOCLSQSUKFV-UHFFFAOYSA-N	-1	3	422.510	3.875	50	30		HHEAHM
[O-]c1ccc(Br)cc1C=NN1CCN(Cc2ccc(Cl)cc2)CC1	ZINC000254672456	970576412	/nfs/dbraw/zinc/57/64/12/970576412.db2.gz	HSUWYXXHZGISPD-UHFFFAOYSA-N	-1	3	408.727	3.960	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[N-]C2(C(F)(F)F)C(F)(F)F	ZINC000001126186	557195269	/nfs/dbraw/zinc/19/52/69/557195269.db2.gz	WEEGXFDAIYSQRN-SECBINFHSA-N	-1	3	414.346	3.902	50	30		HHEAHM
COc1cccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)c1	ZINC000001220779	557248487	/nfs/dbraw/zinc/24/84/87/557248487.db2.gz	DETFQSRLQYWBCC-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1cccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(Br)cc2)c1	ZINC000001220779	557248491	/nfs/dbraw/zinc/24/84/91/557248491.db2.gz	DETFQSRLQYWBCC-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-]	ZINC000000626591	560178540	/nfs/dbraw/zinc/17/85/40/560178540.db2.gz	XPGFHNDBGHFQQE-GOSISDBHSA-N	-1	3	405.878	3.974	50	30	biogenic,in-vitro	HHEAHM
CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)[N-]c1nc2nc3ccccc3n2cc1C#N	ZINC000005318707	560564086	/nfs/dbraw/zinc/56/40/86/560564086.db2.gz	ZSJAMKKWJPYYJE-UHFFFAOYSA-N	-1	3	416.397	3.702	50	30		HHEAHM
CN(C)c1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1	ZINC000018195718	560782354	/nfs/dbraw/zinc/78/23/54/560782354.db2.gz	XHMOFGOOEDQYRQ-HXUWFJFHSA-N	-1	3	400.482	3.796	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)cc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201137	560783183	/nfs/dbraw/zinc/78/31/83/560783183.db2.gz	ZPZNUNFFIQLICK-ZDUSSCGKSA-N	-1	3	412.232	3.535	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201139	560783192	/nfs/dbraw/zinc/78/31/92/560783192.db2.gz	ZPZNUNFFIQLICK-CYBMUJFWSA-N	-1	3	412.232	3.535	50	30		HHEAHM
O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1	ZINC000018209110	560784436	/nfs/dbraw/zinc/78/44/36/560784436.db2.gz	HCTFNLOJTXUFKE-SBUZPKSBSA-N	-1	3	407.467	3.871	50	30		HHEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccs1	ZINC000020309232	568598196	/nfs/dbraw/zinc/59/81/96/568598196.db2.gz	SWWXDWFJIQPPLR-KRWDZBQOSA-N	-1	3	420.918	3.637	50	30		HHEAHM
COC(=O)c1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1	ZINC000012390155	568693897	/nfs/dbraw/zinc/69/38/97/568693897.db2.gz	NGQHZQFTBUREEW-ACJLOTCBSA-N	-1	3	422.466	3.897	50	30		HHEAHM
CC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccc(Br)s3)sc2C1	ZINC000004275193	568958013	/nfs/dbraw/zinc/95/80/13/568958013.db2.gz	SIORQXSMDBQMBL-UHFFFAOYSA-N	-1	3	410.318	3.601	50	30		HHEAHM
N#Cc1ccc(C(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1	ZINC000064930332	569124140	/nfs/dbraw/zinc/12/41/40/569124140.db2.gz	QZTFSOJTASSVHF-KRWDZBQOSA-N	-1	3	421.457	3.778	50	30		HHEAHM
C=CCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OCC)c2)SC1=S	ZINC000013479664	569255663	/nfs/dbraw/zinc/25/56/63/569255663.db2.gz	HMUDDJZRQALSGS-WQLSENKSSA-N	-1	3	400.319	3.941	50	30		HHEAHM
CN(C)c1nc(N=NCc2cc(Cl)ccc2[O-])nc(Nc2ccc(F)cc2)n1	ZINC000252611372	569300409	/nfs/dbraw/zinc/30/04/09/569300409.db2.gz	IJHKUTVJYYIJQT-UHFFFAOYSA-N	-1	3	401.833	3.625	50	30		HHEAHM
CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1	ZINC000000652905	569383976	/nfs/dbraw/zinc/38/39/76/569383976.db2.gz	GDQDXDDOYQFKQU-IBGZPJMESA-N	-1	3	403.360	3.610	50	30		HHEAHM
C=CCN1c2cc([N-]S(=O)(=O)c3ccc(CC)cc3)ccc2OCC(C)(C)C1=O	ZINC000009171037	571233882	/nfs/dbraw/zinc/23/38/82/571233882.db2.gz	PADPKVBUCIJLFQ-UHFFFAOYSA-N	-1	3	414.527	3.987	50	30		HHEAHM
C=CCN1c2cc([N-]S(=O)(=O)c3ccc(F)cc3C)ccc2OCC(C)(C)C1=O	ZINC000009171343	571233913	/nfs/dbraw/zinc/23/39/13/571233913.db2.gz	HNGIWKMTYNRTIK-UHFFFAOYSA-N	-1	3	418.490	3.873	50	30		HHEAHM
CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2	ZINC000020624678	520742051	/nfs/dbraw/zinc/74/20/51/520742051.db2.gz	OZZUFNIIXVLZAK-ZDLGFXPLSA-N	-1	3	413.470	3.876	50	30		HHEAHM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2ccc(O)cc2)s1	ZINC000001142252	557205071	/nfs/dbraw/zinc/20/50/71/557205071.db2.gz	XCEMJNSRQGHBNU-SFHVURJKSA-N	-1	3	421.478	3.952	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC	ZINC000004475761	558597344	/nfs/dbraw/zinc/59/73/44/558597344.db2.gz	SEGOXCWUHNJFPU-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1	ZINC000005447065	560588981	/nfs/dbraw/zinc/58/89/81/560588981.db2.gz	GTTBQZWQRYDAAQ-LKKXKRCMSA-N	-1	3	407.467	3.871	50	30		HHEAHM
Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000017888035	560729953	/nfs/dbraw/zinc/72/99/53/560729953.db2.gz	JIYBIUMRFZYGLJ-ZLNRFVROSA-N	-1	3	409.445	3.918	50	30		HHEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccco2)cc1OC	ZINC000018200506	560783135	/nfs/dbraw/zinc/78/31/35/560783135.db2.gz	GKDMJZBIXNZDMX-HXPMCKFVSA-N	-1	3	407.426	3.684	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@@H](c1ccc(Cl)c(Cl)c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201202	560783171	/nfs/dbraw/zinc/78/31/71/560783171.db2.gz	BEMIGXRJYIZZRF-CYBMUJFWSA-N	-1	3	412.232	3.535	50	30		HHEAHM
CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccccc2[O-])C1=O	ZINC000101728181	560800019	/nfs/dbraw/zinc/80/00/19/560800019.db2.gz	HLLVBPFRESBKTH-MHWRWJLKSA-N	-1	3	412.423	3.844	50	30		HHEAHM
O=c1c(C=NCc2ccc(F)cc2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000102778121	560825370	/nfs/dbraw/zinc/82/53/70/560825370.db2.gz	QVKQJXASHZYPBE-RMORIDSASA-N	-1	3	408.311	3.851	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC	ZINC000103527056	560842952	/nfs/dbraw/zinc/84/29/52/560842952.db2.gz	ZDVZNGMFKKFHRR-AGGMBTAESA-N	-1	3	416.433	3.725	50	30		HHEAHM
C=CCOc1c(Br)cc(/C=C2\c3ccccc3C(=O)[N-]C2=O)cc1OC	ZINC000045667839	568420584	/nfs/dbraw/zinc/42/05/84/568420584.db2.gz	ACHBIZRIOOQYKB-OQLLNIDSSA-N	-1	3	414.255	3.833	50	30		HHEAHM
COc1cccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1OC	ZINC000012348155	568496086	/nfs/dbraw/zinc/49/60/86/568496086.db2.gz	YTOIMTZCMFFCKF-IBGZPJMESA-N	-1	3	417.465	3.747	50	30		HHEAHM
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccc2[O-])c2nc3ccccc3nc21	ZINC000001263599	568909295	/nfs/dbraw/zinc/90/92/95/568909295.db2.gz	MWBWHRBNUZMCQH-LGJNPRDNSA-N	-1	3	416.485	3.530	50	30		HHEAHM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)C=C[O-])O1	ZINC000003985080	568931318	/nfs/dbraw/zinc/93/13/18/568931318.db2.gz	YZBGWFSBZCVQPL-RPXWNZHYSA-N	-1	3	416.558	3.968	50	30	biogenic	HHEAHM
CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]C)c1	ZINC000328592292	569415253	/nfs/dbraw/zinc/41/52/53/569415253.db2.gz	NCDBSLCKDDCLLT-SCLBCKFNSA-N	-1	3	421.494	3.741	50	30		HHEAHM
COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)cc1	ZINC000008566178	571082020	/nfs/dbraw/zinc/08/20/20/571082020.db2.gz	IKGKUQUHHUPUEL-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)cc1	ZINC000008566178	571082023	/nfs/dbraw/zinc/08/20/23/571082023.db2.gz	IKGKUQUHHUPUEL-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
CN=c1scc(-c2ccco2)n1N=Cc1cc(Br)c([O-])c(OC)c1	ZINC000254794752	970580571	/nfs/dbraw/zinc/58/05/71/970580571.db2.gz	KGPDCSMYKDDCIM-UHFFFAOYSA-N	-1	3	408.277	3.699	50	30		HHEAHM
C=CCN(Cc1cccc(-c2nc([C@@H]3CCCO3)cc(=O)[n-]2)c1)Cc1ccccn1	ZINC000023192326	518783343	/nfs/dbraw/zinc/78/33/43/518783343.db2.gz	ASDCKZWRYAGFPX-QFIPXVFZSA-N	-1	3	402.498	3.872	50	30		HHEAHM
CCCOc1ccc(/C=N/N2[C@H]([S-])NN[C@@H]2c2cccc(OC(C)C)c2)cc1	ZINC000025760210	520321774	/nfs/dbraw/zinc/32/17/74/520321774.db2.gz	QMVXGVUETPCMCR-VCZWFDIMSA-N	-1	3	400.548	3.919	50	30		HHEAHM
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000019314971	522878170	/nfs/dbraw/zinc/87/81/70/522878170.db2.gz	FTJMQLYTODXGEZ-QGZVFWFLSA-N	-1	3	405.878	3.831	50	30		HHEAHM
COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O	ZINC000013118860	558516740	/nfs/dbraw/zinc/51/67/40/558516740.db2.gz	FORQNMJDOADJNA-FQEVSTJZSA-N	-1	3	402.406	3.579	50	30		HHEAHM
CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C	ZINC000004795142	559066299	/nfs/dbraw/zinc/06/62/99/559066299.db2.gz	QVAVBSCRVUQKMI-RVZJCZPVSA-N	-1	3	410.565	3.668	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1	ZINC000018204411	560784091	/nfs/dbraw/zinc/78/40/91/560784091.db2.gz	XXEWWRWOYLZLNV-LJQANCHMSA-N	-1	3	401.422	3.658	50	30		HHEAHM
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccccn2)c1	ZINC000102398757	560810581	/nfs/dbraw/zinc/81/05/81/560810581.db2.gz	IVXLYRZRJSUCRG-OXJNMPFZSA-N	-1	3	417.490	3.712	50	30		HHEAHM
O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000102803228	560826451	/nfs/dbraw/zinc/82/64/51/560826451.db2.gz	OLQPAVLKFIDSLE-LFVOPCPISA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000102803228	560826453	/nfs/dbraw/zinc/82/64/53/560826453.db2.gz	OLQPAVLKFIDSLE-LFVOPCPISA-N	-1	3	401.378	3.616	50	30		HHEAHM
CC(=NC[C@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000103145676	560838998	/nfs/dbraw/zinc/83/89/98/560838998.db2.gz	YXSKUQYORQJZQY-FEJWEZRGSA-N	-1	3	410.421	3.782	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccccc1[O-]	ZINC000002859078	568509375	/nfs/dbraw/zinc/50/93/75/568509375.db2.gz	XPBZZRDEARSKLH-UHFFFAOYSA-N	-1	3	408.483	3.770	50	30		HHEAHM
COC(=O)c1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1	ZINC000012390153	568693632	/nfs/dbraw/zinc/69/36/32/568693632.db2.gz	NGQHZQFTBUREEW-UGSOOPFHSA-N	-1	3	422.466	3.897	50	30		HHEAHM
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1	ZINC000230032099	568803090	/nfs/dbraw/zinc/80/30/90/568803090.db2.gz	FGUGHJWIDXEWAP-YTFSRNRJSA-N	-1	3	409.445	3.918	50	30		HHEAHM
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000230034490	568803136	/nfs/dbraw/zinc/80/31/36/568803136.db2.gz	KJIUIWMPLJPAED-BDTNDASRSA-N	-1	3	413.408	3.748	50	30		HHEAHM
Cc1nn(C)c(C(=O)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1[N+](=O)[O-]	ZINC000002781627	568808462	/nfs/dbraw/zinc/80/84/62/568808462.db2.gz	OFOYCZOABSYURM-NSHDSACASA-N	-1	3	401.492	3.973	50	30		HHEAHM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)cc1	ZINC000005941944	568831390	/nfs/dbraw/zinc/83/13/90/568831390.db2.gz	KOFQPUJKEMFPIC-UHFFFAOYSA-N	-1	3	421.478	3.928	50	30		HHEAHM
CCOC(=O)c1sc(N=NCc2cc(Br)c([O-])c(OC)c2)nc1C	ZINC000252476977	569288412	/nfs/dbraw/zinc/28/84/12/569288412.db2.gz	FWZFIRRSDKNWBE-UHFFFAOYSA-N	-1	3	414.281	3.551	50	30		HHEAHM
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000022611946	518972627	/nfs/dbraw/zinc/97/26/27/518972627.db2.gz	WRWLWXWPUJIZLO-GOSISDBHSA-N	-1	3	403.862	3.751	50	30		HHEAHM
COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1	ZINC000005062230	557632966	/nfs/dbraw/zinc/63/29/66/557632966.db2.gz	GMODKEHPDRIRNK-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Br)cc2)cc1	ZINC000005062230	557632970	/nfs/dbraw/zinc/63/29/70/557632970.db2.gz	GMODKEHPDRIRNK-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1	ZINC000012970035	558488558	/nfs/dbraw/zinc/48/85/58/558488558.db2.gz	XXEWWRWOYLZLNV-IBGZPJMESA-N	-1	3	401.422	3.658	50	30		HHEAHM
CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(N(CC)CC)cc2[O-])cc1	ZINC000017082729	558814957	/nfs/dbraw/zinc/81/49/57/558814957.db2.gz	VBHXXAAUONAYSL-JWGURIENSA-N	-1	3	403.548	3.893	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1ccncc1	ZINC000004937603	559211072	/nfs/dbraw/zinc/21/10/72/559211072.db2.gz	KBHJMCQQRMIQJU-UHFFFAOYSA-N	-1	3	401.879	3.616	50	30		HHEAHM
CCC/C(Cl)=N\OC(=O)N(C)c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1	ZINC000100680508	559255391	/nfs/dbraw/zinc/25/53/91/559255391.db2.gz	XZUCFJYKJYAWJY-VRCTWVPOSA-N	-1	3	410.776	3.535	50	30		HHEAHM
O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1ccc(SC(F)F)cc1	ZINC000005447023	560588957	/nfs/dbraw/zinc/58/89/57/560588957.db2.gz	HCTFNLOJTXUFKE-LKKXKRCMSA-N	-1	3	407.467	3.871	50	30		HHEAHM
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000018195860	560782476	/nfs/dbraw/zinc/78/24/76/560782476.db2.gz	ZQBCYWPEUZOWSD-GOSISDBHSA-N	-1	3	402.410	3.638	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@@H](c1c(Cl)cccc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201136	560783233	/nfs/dbraw/zinc/78/32/33/560783233.db2.gz	GIFYMSSQVNGXEC-CYBMUJFWSA-N	-1	3	412.232	3.535	50	30		HHEAHM
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1	ZINC000102758962	560826012	/nfs/dbraw/zinc/82/60/12/560826012.db2.gz	FGUGHJWIDXEWAP-XPWALMASSA-N	-1	3	409.445	3.918	50	30		HHEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C	ZINC000020310046	568598470	/nfs/dbraw/zinc/59/84/70/568598470.db2.gz	IAJKNQLNVGTJER-OAQYLSRUSA-N	-1	3	408.498	3.539	50	30		HHEAHM
COc1ccccc1-c1nc(NC(=O)Cc2nn(C(C)C)c(=O)c3ccccc23)n[n-]1	ZINC000095472378	568627768	/nfs/dbraw/zinc/62/77/68/568627768.db2.gz	RAUSKRIWIIEGOL-UHFFFAOYSA-N	-1	3	418.457	3.602	50	30		HHEAHM
COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(O)cc3)C2)cc1	ZINC000012389295	568691274	/nfs/dbraw/zinc/69/12/74/568691274.db2.gz	ABLXFKFCSRJBFC-JLTOFOAXSA-N	-1	3	404.426	3.763	50	30		HHEAHM
COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1	ZINC000012409125	568712499	/nfs/dbraw/zinc/71/24/99/568712499.db2.gz	IVVCTVIXEQIJBU-NSPYISDASA-N	-1	3	408.414	3.659	50	30		HHEAHM
C=CCc1cccc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)c1[O-]	ZINC000002273739	569327589	/nfs/dbraw/zinc/32/75/89/569327589.db2.gz	WNCNNRSYFXRBMP-AUEPDCJTSA-N	-1	3	423.270	3.957	50	30		HHEAHM
O=C(CSc1nc(N=NC2CCCC2)n[n-]1)Nc1ccccc1Br	ZINC000020608309	527048860	/nfs/dbraw/zinc/04/88/60/527048860.db2.gz	PFNYGSZHPRFSEN-UHFFFAOYSA-N	-1	3	409.313	3.640	50	30		HHEAHM
O=C(CSc1nnc(N=NC2CCCC2)[n-]1)Nc1ccccc1Br	ZINC000020608309	527048870	/nfs/dbraw/zinc/04/88/70/527048870.db2.gz	PFNYGSZHPRFSEN-UHFFFAOYSA-N	-1	3	409.313	3.640	50	30		HHEAHM
O=C(CSc1n[n-]c(N=NC2CCCC2)n1)Nc1ccccc1Br	ZINC000020608309	527048879	/nfs/dbraw/zinc/04/88/79/527048879.db2.gz	PFNYGSZHPRFSEN-UHFFFAOYSA-N	-1	3	409.313	3.640	50	30		HHEAHM
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-]	ZINC000004915017	557613608	/nfs/dbraw/zinc/61/36/08/557613608.db2.gz	XJHZBVWQPPLCOM-LLVKDONJSA-N	-1	3	408.292	3.800	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1	ZINC000006170249	557692637	/nfs/dbraw/zinc/69/26/37/557692637.db2.gz	KPMBNYSTTVXBJY-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C	ZINC000004795145	559066307	/nfs/dbraw/zinc/06/63/07/559066307.db2.gz	QVAVBSCRVUQKMI-SLDJAQPHSA-N	-1	3	410.565	3.668	50	30		HHEAHM
O=C1[N-]/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000018007063	560742019	/nfs/dbraw/zinc/74/20/19/560742019.db2.gz	WCEWQELAVHZBPJ-CQSZACIVSA-N	-1	3	406.261	3.819	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@H](c1c(Cl)cccc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201134	560783214	/nfs/dbraw/zinc/78/32/14/560783214.db2.gz	GIFYMSSQVNGXEC-ZDUSSCGKSA-N	-1	3	412.232	3.535	50	30		HHEAHM
O=C(Nc1ccccc1C(=O)OC/C(=N\[O-])c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000102519907	560815685	/nfs/dbraw/zinc/81/56/85/560815685.db2.gz	JEWFHYKKZYTMPZ-HIXSDJFHSA-N	-1	3	419.393	3.882	50	30		HHEAHM
COc1cc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)ccc1O	ZINC000000677892	568461287	/nfs/dbraw/zinc/46/12/87/568461287.db2.gz	SIKVHNWRWQWVEE-QGZVFWFLSA-N	-1	3	418.243	3.652	50	30		HHEAHM
COc1cc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O	ZINC000000677892	568461288	/nfs/dbraw/zinc/46/12/88/568461288.db2.gz	SIKVHNWRWQWVEE-QGZVFWFLSA-N	-1	3	418.243	3.652	50	30		HHEAHM
COC(=O)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)cc1	ZINC000004135013	568915762	/nfs/dbraw/zinc/91/57/62/568915762.db2.gz	DBBNKUURCSUUJZ-UHFFFAOYSA-N	-1	3	413.524	3.802	50	30		HHEAHM
CCOc1ccc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC	ZINC000085409100	568985932	/nfs/dbraw/zinc/98/59/32/568985932.db2.gz	SGDZPIVDNHXHKS-SFHVURJKSA-N	-1	3	404.426	3.516	50	30		HHEAHM
CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@]2(O)c2ccccc2)cc1	ZINC000013107173	569409190	/nfs/dbraw/zinc/40/91/90/569409190.db2.gz	YJJUMWSBYKXSLL-RUZDIDTESA-N	-1	3	415.445	3.972	50	30		HHEAHM
N#CCCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000078748110	569420208	/nfs/dbraw/zinc/42/02/08/569420208.db2.gz	IDVHGMOLWWMMGI-UHFFFAOYSA-N	-1	3	417.918	3.907	50	30		HHEAHM
O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000008969602	571194448	/nfs/dbraw/zinc/19/44/48/571194448.db2.gz	SQBKNYVTGFCJNR-LJQANCHMSA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000008969602	571194451	/nfs/dbraw/zinc/19/44/51/571194451.db2.gz	SQBKNYVTGFCJNR-LJQANCHMSA-N	-1	3	401.378	3.773	50	30		HHEAHM
C=CCN1c2cc([N-]S(=O)(=O)c3ccc(F)c(C)c3)ccc2OCC(C)(C)C1=O	ZINC000009171348	571233829	/nfs/dbraw/zinc/23/38/29/571233829.db2.gz	GPRBBAKXGXXLJT-UHFFFAOYSA-N	-1	3	418.490	3.873	50	30		HHEAHM
CCOC(=O)C(=N[N-]c1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(Cl)cc1	ZINC000028294171	520396988	/nfs/dbraw/zinc/39/69/88/520396988.db2.gz	SBVMZASVSHECMW-HEHNFIMWSA-N	-1	3	421.862	3.941	50	30		HHEAHM
COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1O	ZINC000020738722	525268082	/nfs/dbraw/zinc/26/80/82/525268082.db2.gz	DEBBXMOXKCVJNZ-VOJFVSQTSA-N	-1	3	410.455	3.825	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC#Cc1ccc(Cl)cc1Cl	ZINC000096013338	525403739	/nfs/dbraw/zinc/40/37/39/525403739.db2.gz	ZIKGSMVMTKVCTD-UHFFFAOYSA-N	-1	3	403.265	3.698	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000677994	557054157	/nfs/dbraw/zinc/05/41/57/557054157.db2.gz	TYMDDZAGWQGUCX-MRXNPFEDSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000677994	557054161	/nfs/dbraw/zinc/05/41/61/557054161.db2.gz	TYMDDZAGWQGUCX-MRXNPFEDSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(Cl)cc1	ZINC000000721211	557070608	/nfs/dbraw/zinc/07/06/08/557070608.db2.gz	HIMZXLAHVUSIII-OAHLLOKOSA-N	-1	3	407.651	3.987	50	30		HHEAHM
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2ccc(O)cc2)s1	ZINC000001142253	557205094	/nfs/dbraw/zinc/20/50/94/557205094.db2.gz	XCEMJNSRQGHBNU-GOSISDBHSA-N	-1	3	421.478	3.952	50	30		HHEAHM
Cc1nnc(=O)[n-]c1NN=Cc1cccc(OCc2c(Cl)cccc2Cl)c1	ZINC000004422791	558533979	/nfs/dbraw/zinc/53/39/79/558533979.db2.gz	DCNZZCGIOUOTIB-ZVBGSRNCSA-N	-1	3	404.257	3.805	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1	ZINC000005165142	559278493	/nfs/dbraw/zinc/27/84/93/559278493.db2.gz	GEXPWZGDZJPMPP-UHFFFAOYSA-N	-1	3	418.424	3.772	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc([N+](=O)[O-])o1	ZINC000018195859	560782499	/nfs/dbraw/zinc/78/24/99/560782499.db2.gz	GKQRZYQEMSECPQ-SFHVURJKSA-N	-1	3	420.425	3.867	50	30		HHEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C)o2)cc1OC	ZINC000018200517	560783125	/nfs/dbraw/zinc/78/31/25/560783125.db2.gz	OFMPRNLPVAPUSU-XCLFUZPHSA-N	-1	3	421.453	3.992	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1	ZINC000102689643	560819932	/nfs/dbraw/zinc/81/99/32/560819932.db2.gz	KVTNQJKJYFTXBY-LFVOPCPISA-N	-1	3	422.368	3.949	50	30		HHEAHM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)c1	ZINC000102804545	560826952	/nfs/dbraw/zinc/82/69/52/560826952.db2.gz	YCZHKYZZPCNNAH-YDJIHCHBSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COC(=O)c1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1	ZINC000012390154	568693848	/nfs/dbraw/zinc/69/38/48/568693848.db2.gz	NGQHZQFTBUREEW-SCLBCKFNSA-N	-1	3	422.466	3.897	50	30		HHEAHM
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(Br)cc2)cc1	ZINC000004309516	568960633	/nfs/dbraw/zinc/96/06/33/568960633.db2.gz	IKGKUQUHHUPUEL-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(Br)cc2)cc1	ZINC000004309516	568960631	/nfs/dbraw/zinc/96/06/31/568960631.db2.gz	IKGKUQUHHUPUEL-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
Cc1cc(Cl)ccc1OCc1nc(SCC(=O)Nc2cccc(C#N)c2)n[n-]1	ZINC000006590725	569068630	/nfs/dbraw/zinc/06/86/30/569068630.db2.gz	YFAQOMUHSVBGQL-UHFFFAOYSA-N	-1	3	413.890	3.948	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCc1nc(-c2cc(Br)cs2)no1	ZINC000170623556	569249781	/nfs/dbraw/zinc/24/97/81/569249781.db2.gz	UMXIULAMSQKAIH-UHFFFAOYSA-N	-1	3	405.277	3.523	50	30		HHEAHM
CCOc1cc(-c2c3c(C)nn(-c4ccc(F)cc4)c3[nH]c(=O)c2C#N)ccc1[O-]	ZINC000008578988	571082714	/nfs/dbraw/zinc/08/27/14/571082714.db2.gz	BMQCEVMMDFTZMG-UHFFFAOYSA-N	-1	3	404.401	3.804	50	30		HHEAHM
C=CCN(Cc1cccc(-c2nc([C@H]3CCCO3)cc(=O)[n-]2)c1)Cc1ccccn1	ZINC000023192330	518783658	/nfs/dbraw/zinc/78/36/58/518783658.db2.gz	ASDCKZWRYAGFPX-JOCHJYFZSA-N	-1	3	402.498	3.872	50	30		HHEAHM
C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1	ZINC000033274691	518884942	/nfs/dbraw/zinc/88/49/42/518884942.db2.gz	ARYLUMABUZQVTH-UHFFFAOYSA-N	-1	3	410.539	3.700	50	30		HHEAHM
COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1	ZINC000020718734	522885845	/nfs/dbraw/zinc/88/58/45/522885845.db2.gz	DUYVEAFNEIDVAS-NSPYISDASA-N	-1	3	408.414	3.659	50	30		HHEAHM
CC(=O)O[C@@H](C(=O)[N-]C(=Nc1nc(C)cc(C)n1)Nc1ccccc1)c1ccccc1	ZINC000002346095	557338748	/nfs/dbraw/zinc/33/87/48/557338748.db2.gz	PRXIZIVNNUSXDJ-HXUWFJFHSA-N	-1	3	417.469	3.614	50	30		HHEAHM
CC(=CC(=O)C(F)(F)F)Nc1ccc(C(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)cc1	ZINC000008989874	557817577	/nfs/dbraw/zinc/81/75/77/557817577.db2.gz	FFESBHRKLUCJIK-HEWZJLJBSA-N	-1	3	423.313	3.606	50	30		HHEAHM
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N([O-])C(=O)NC1CCCCC1	ZINC000004795021	559066322	/nfs/dbraw/zinc/06/63/22/559066322.db2.gz	XPNSTXAUTOYQKA-DDLUMYACSA-N	-1	3	422.576	3.898	50	30		HHEAHM
COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	ZINC000018196497	560782585	/nfs/dbraw/zinc/78/25/85/560782585.db2.gz	XFPFBUAMBRKZIS-GTNSWQLSSA-N	-1	3	409.467	3.849	50	30		HHEAHM
COc1cc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	ZINC000018196497	560782586	/nfs/dbraw/zinc/78/25/86/560782586.db2.gz	XFPFBUAMBRKZIS-GTNSWQLSSA-N	-1	3	409.467	3.849	50	30		HHEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC	ZINC000018200512	560783086	/nfs/dbraw/zinc/78/30/86/560783086.db2.gz	OFMPRNLPVAPUSU-RNODOKPDSA-N	-1	3	421.453	3.992	50	30		HHEAHM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)c1	ZINC000102804547	560826958	/nfs/dbraw/zinc/82/69/58/560826958.db2.gz	YCZHKYZZPCNNAH-NHFXJNLRSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1	ZINC000102805679	560827211	/nfs/dbraw/zinc/82/72/11/560827211.db2.gz	MLDCGRVCFPROTA-MRJHHRETSA-N	-1	3	416.433	3.725	50	30		HHEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccc(C)cc1	ZINC000020310641	568598592	/nfs/dbraw/zinc/59/85/92/568598592.db2.gz	FVDTXQOQDGXEBS-OAQYLSRUSA-N	-1	3	408.498	3.621	50	30		HHEAHM
COC(=O)c1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1	ZINC000012390156	568693776	/nfs/dbraw/zinc/69/37/76/568693776.db2.gz	NGQHZQFTBUREEW-FZKQIMNGSA-N	-1	3	422.466	3.897	50	30		HHEAHM
COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)ccc1O	ZINC000012391449	568695992	/nfs/dbraw/zinc/69/59/92/568695992.db2.gz	DHBBBXWBGMLJPZ-ADLMAVQZSA-N	-1	3	410.455	3.825	50	30		HHEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc3c(cccc3C)s2)ccc1Cl	ZINC000012748269	568934169	/nfs/dbraw/zinc/93/41/69/568934169.db2.gz	FQTQKLMOUVGYDO-UHFFFAOYSA-N	-1	3	421.931	3.975	50	30		HHEAHM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1	ZINC000004041691	568935833	/nfs/dbraw/zinc/93/58/33/568935833.db2.gz	KGSRYONJPVVFMH-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
O=C1[N-]/C(=N/N=C/c2ccc(O)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1	ZINC000006058594	568989890	/nfs/dbraw/zinc/98/98/90/568989890.db2.gz	GTTBQZWQRYDAAQ-SBUZPKSBSA-N	-1	3	407.467	3.871	50	30		HHEAHM
COc1cc(C=Nn2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Cl)c1[O-]	ZINC000252595489	569296310	/nfs/dbraw/zinc/29/63/10/569296310.db2.gz	CATOVEJLJRMOFF-UHFFFAOYSA-N	-1	3	403.891	3.895	50	30		HHEAHM
COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1	ZINC000020718730	522882224	/nfs/dbraw/zinc/88/22/24/522882224.db2.gz	DUYVEAFNEIDVAS-WYRIXSBYSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1	ZINC000020718726	522886122	/nfs/dbraw/zinc/88/61/22/522886122.db2.gz	DUYVEAFNEIDVAS-JEOXALJRSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Cl)c1[O-]	ZINC000000677572	557053759	/nfs/dbraw/zinc/05/37/59/557053759.db2.gz	CATOVEJLJRMOFF-ZVBGSRNCSA-N	-1	3	403.891	3.895	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000677989	557054146	/nfs/dbraw/zinc/05/41/46/557054146.db2.gz	TYMDDZAGWQGUCX-INIZCTEOSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000677989	557054147	/nfs/dbraw/zinc/05/41/47/557054147.db2.gz	TYMDDZAGWQGUCX-INIZCTEOSA-N	-1	3	417.215	3.846	50	30		HHEAHM
O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)N1CCCC1	ZINC000000953765	557125509	/nfs/dbraw/zinc/12/55/09/557125509.db2.gz	PPVXGJXLCVFKEA-XDHOZWIPSA-N	-1	3	409.305	3.690	50	30		HHEAHM
O=C(/C=C\c1ccc(Cl)cc1)c1cccc(I)c(=O)c1[O-]	ZINC000097474842	557809635	/nfs/dbraw/zinc/80/96/35/557809635.db2.gz	AMYKZFLJYSLANE-TWGQIWQCSA-N	-1	3	412.610	3.907	50	30		HHEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC	ZINC000018200514	560783131	/nfs/dbraw/zinc/78/31/31/560783131.db2.gz	OFMPRNLPVAPUSU-ZUOKHONESA-N	-1	3	421.453	3.992	50	30		HHEAHM
O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000102523834	560816036	/nfs/dbraw/zinc/81/60/36/560816036.db2.gz	SGSHPASFRCHBMG-NHFXJNLRSA-N	-1	3	416.389	3.927	50	30		HHEAHM
COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1	ZINC000102805684	560827302	/nfs/dbraw/zinc/82/73/02/560827302.db2.gz	MLDCGRVCFPROTA-JBCNATCCSA-N	-1	3	416.433	3.725	50	30		HHEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102802470	560828893	/nfs/dbraw/zinc/82/88/93/560828893.db2.gz	NHNQXZSEVNYXEO-YDJIHCHBSA-N	-1	3	415.405	3.925	50	30		HHEAHM
Cc1ccc2nc(CN3C=C([O-])C(c4nc(-c5ccccc5)cs4)C3=N)[nH]c2c1	ZINC000218511531	568481283	/nfs/dbraw/zinc/48/12/83/568481283.db2.gz	JZPFCYROACWTBX-UHFFFAOYSA-N	-1	3	401.495	3.707	50	30		HHEAHM
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000012347992	568495938	/nfs/dbraw/zinc/49/59/38/568495938.db2.gz	UOLJUYYIOSSXKD-GOSISDBHSA-N	-1	3	402.410	3.638	50	30		HHEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccs1	ZINC000020309234	568598208	/nfs/dbraw/zinc/59/82/08/568598208.db2.gz	SWWXDWFJIQPPLR-QGZVFWFLSA-N	-1	3	420.918	3.637	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1C[C@@H](OCc2ccccc2)C1(C)C	ZINC000095467946	568625125	/nfs/dbraw/zinc/62/51/25/568625125.db2.gz	DNSODRVMZGBCIF-RTWAWAEBSA-N	-1	3	408.498	3.723	50	30		HHEAHM
C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1	ZINC000001104801	568770030	/nfs/dbraw/zinc/77/00/30/568770030.db2.gz	BFRSVXFGAHNYNC-LLVKDONJSA-N	-1	3	413.524	3.643	50	30		HHEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl	ZINC000013110177	568998030	/nfs/dbraw/zinc/99/80/30/568998030.db2.gz	DUTQVGJKQSKWNC-UHFFFAOYSA-N	-1	3	422.978	3.751	50	30		HHEAHM
COc1cc(C=NN2C(=S)N=NC2c2ccc(C)cc2)cc(Br)c1[O-]	ZINC000252429427	569285332	/nfs/dbraw/zinc/28/53/32/569285332.db2.gz	NSRVLRWXKLCRSB-UHFFFAOYSA-N	-1	3	419.304	3.901	50	30		HHEAHM
CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]C)c1	ZINC000328592293	569415326	/nfs/dbraw/zinc/41/53/26/569415326.db2.gz	NCDBSLCKDDCLLT-UGSOOPFHSA-N	-1	3	421.494	3.741	50	30		HHEAHM
N#Cc1ccccc1Sc1ccccc1C(=O)[N-]N1C(=O)NC2(CCCCC2)C1=O	ZINC000009172117	571234168	/nfs/dbraw/zinc/23/41/68/571234168.db2.gz	YVOPNHSYMCIAGO-UHFFFAOYSA-N	-1	3	420.494	3.609	50	30		HHEAHM
C=CCn1c2ccc([N-]S(=O)(=O)c3ccc(OCCC)cc3)cc2sc1=O	ZINC000046017754	519262725	/nfs/dbraw/zinc/26/27/25/519262725.db2.gz	GKEVUSBKXJKIGV-UHFFFAOYSA-N	-1	3	404.513	3.839	50	30		HHEAHM
COc1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCC3)C2=O)cc(OC)c1OC	ZINC000037857387	521951455	/nfs/dbraw/zinc/95/14/55/521951455.db2.gz	AFTHERKINSIEDA-VCHYOVAHSA-N	-1	3	411.454	3.630	50	30		HHEAHM
COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccccc2[O-])C1=O	ZINC000036257594	522895868	/nfs/dbraw/zinc/89/58/68/522895868.db2.gz	VWQQPUQJRZSYTK-LICLKQGHSA-N	-1	3	413.451	3.563	50	30		HHEAHM
COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1O	ZINC000020738730	525430633	/nfs/dbraw/zinc/43/06/33/525430633.db2.gz	DEBBXMOXKCVJNZ-ADLMAVQZSA-N	-1	3	410.455	3.825	50	30		HHEAHM
COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2cccc(Br)c2)cc1	ZINC000008566184	557795139	/nfs/dbraw/zinc/79/51/39/557795139.db2.gz	YHJCVNLDTZDQRV-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(Br)c2)cc1	ZINC000008566184	557795140	/nfs/dbraw/zinc/79/51/40/557795140.db2.gz	YHJCVNLDTZDQRV-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(Br)c1[O-]	ZINC000013914730	558832601	/nfs/dbraw/zinc/83/26/01/558832601.db2.gz	MPVKAASEEMBGER-INIZCTEOSA-N	-1	3	417.259	3.674	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2c[nH]c3ccccc32)CC1	ZINC000011263866	559017756	/nfs/dbraw/zinc/01/77/56/559017756.db2.gz	JLKWFYDXAQXGIO-UHFFFAOYSA-N	-1	3	402.498	3.684	50	30		HHEAHM
O=C(Nc1nnc(C(F)(F)F)[n-]1)C1CCC(Cn2cnc3ccccc3c2=O)CC1	ZINC000095477026	559162889	/nfs/dbraw/zinc/16/28/89/559162889.db2.gz	IGERRMFEHWOOLW-UHFFFAOYSA-N	-1	3	420.395	3.628	50	30		HHEAHM
O=C(Nc1nc(C(F)(F)F)n[n-]1)C1CCC(Cn2cnc3ccccc3c2=O)CC1	ZINC000095477026	559162891	/nfs/dbraw/zinc/16/28/91/559162891.db2.gz	IGERRMFEHWOOLW-UHFFFAOYSA-N	-1	3	420.395	3.628	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1	ZINC000100331853	559195424	/nfs/dbraw/zinc/19/54/24/559195424.db2.gz	DMCNGYMAAZCMEA-MRJHHRETSA-N	-1	3	416.433	3.725	50	30		HHEAHM
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000018195862	560782417	/nfs/dbraw/zinc/78/24/17/560782417.db2.gz	ZQBCYWPEUZOWSD-SFHVURJKSA-N	-1	3	402.410	3.638	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1	ZINC000018200421	560782983	/nfs/dbraw/zinc/78/29/83/560782983.db2.gz	RXZQCXSQLCTWGA-LJQANCHMSA-N	-1	3	413.477	3.931	50	30		HHEAHM
COc1ccccc1[C@@H]1C(=C([O-])c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)on1	ZINC000102805545	560827148	/nfs/dbraw/zinc/82/71/48/560827148.db2.gz	BAZKEVHFXZMCLD-YDJIHCHBSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COc1ccc(C(=O)[N-]c2sc(C(=O)OC(C)C)c(C)c2C#N)cc1[N+](=O)[O-]	ZINC000002872764	568813771	/nfs/dbraw/zinc/81/37/71/568813771.db2.gz	USMLTRRVUSFOMW-UHFFFAOYSA-N	-1	3	403.416	3.663	50	30		HHEAHM
COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O	ZINC000019137963	568852498	/nfs/dbraw/zinc/85/24/98/568852498.db2.gz	ZNIPVWPGFPDHOK-NRFANRHFSA-N	-1	3	416.433	3.887	50	30		HHEAHM
COc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1[O-]	ZINC000001506165	569006820	/nfs/dbraw/zinc/00/68/20/569006820.db2.gz	YAYKJOGCCHERND-NHDPSOOVSA-N	-1	3	416.275	3.712	50	30		HHEAHM
CCOc1cc2c(cc1/C=C/C(=O)c1ccc([N-]S(C)(=O)=O)cc1)O[C@H](C)C2	ZINC000064307874	569052567	/nfs/dbraw/zinc/05/25/67/569052567.db2.gz	ZCZYXDDORYQYGS-DNGMOHDESA-N	-1	3	401.484	3.676	50	30		HHEAHM
COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1	ZINC000020718722	522880380	/nfs/dbraw/zinc/88/03/80/522880380.db2.gz	DUYVEAFNEIDVAS-WLRWDXFRSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc([O-])cc2)C1=O	ZINC000036257600	522894396	/nfs/dbraw/zinc/89/43/96/522894396.db2.gz	YFUAMIFJAFOXMN-LICLKQGHSA-N	-1	3	413.451	3.563	50	30		HHEAHM
O=S(=O)(N/N=C/c1ccc2ccccc2c1[O-])c1ccc(Br)cc1	ZINC000000695685	557061848	/nfs/dbraw/zinc/06/18/48/557061848.db2.gz	KWNALCUPSVTICZ-YBFXNURJSA-N	-1	3	405.273	3.620	50	30		HHEAHM
N=C(Nc1ccccc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1	ZINC000002213346	557327303	/nfs/dbraw/zinc/32/73/03/557327303.db2.gz	ZSZFVJHRWWKQFQ-UHFFFAOYSA-N	-1	3	408.512	3.730	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813753	557724527	/nfs/dbraw/zinc/72/45/27/557724527.db2.gz	ASXZZUCPFNQZGN-INIZCTEOSA-N	-1	3	407.407	3.834	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813753	557724530	/nfs/dbraw/zinc/72/45/30/557724530.db2.gz	ASXZZUCPFNQZGN-INIZCTEOSA-N	-1	3	407.407	3.834	50	30		HHEAHM
CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)CSc1ccc(C)cc1	ZINC000017186206	558825237	/nfs/dbraw/zinc/82/52/37/558825237.db2.gz	VXCDFFPZQCJWDN-UZYVYHOESA-N	-1	3	401.444	3.596	50	30		HHEAHM
COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1	ZINC000012348277	568495391	/nfs/dbraw/zinc/49/53/91/568495391.db2.gz	IYGSTVCRWOHEQD-FQEVSTJZSA-N	-1	3	417.465	3.747	50	30		HHEAHM
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000012347999	568495908	/nfs/dbraw/zinc/49/59/08/568495908.db2.gz	UOLJUYYIOSSXKD-SFHVURJKSA-N	-1	3	402.410	3.638	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1C[C@@H](OCc2ccccc2)C1(C)C	ZINC000095467945	568625025	/nfs/dbraw/zinc/62/50/25/568625025.db2.gz	DNSODRVMZGBCIF-NHCUHLMSSA-N	-1	3	408.498	3.723	50	30		HHEAHM
O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3[N-][C@@H](c3ccc4c(c3)OCCO4)C12	ZINC000012390507	568694884	/nfs/dbraw/zinc/69/48/84/568694884.db2.gz	JMJFPNHVPNITAX-BUXKBTBVSA-N	-1	3	422.466	3.882	50	30		HHEAHM
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1	ZINC000001889084	568839232	/nfs/dbraw/zinc/83/92/32/568839232.db2.gz	OOOHMCCWJARUEY-ATVHPVEESA-N	-1	3	412.492	3.503	50	30		HHEAHM
C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OCC)c2)SC1=S	ZINC000001001113	569006230	/nfs/dbraw/zinc/00/62/30/569006230.db2.gz	HMUDDJZRQALSGS-XYOKQWHBSA-N	-1	3	400.319	3.941	50	30		HHEAHM
COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)c(OC)c1	ZINC000006563157	569066111	/nfs/dbraw/zinc/06/61/11/569066111.db2.gz	TTXSEWKVPTUVLG-GOSISDBHSA-N	-1	3	410.451	3.803	50	30		HHEAHM
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1	ZINC000006563157	569066112	/nfs/dbraw/zinc/06/61/12/569066112.db2.gz	TTXSEWKVPTUVLG-GOSISDBHSA-N	-1	3	410.451	3.803	50	30		HHEAHM
C=CCSc1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C(=O)OC)CCC3)n1	ZINC000006748089	569108495	/nfs/dbraw/zinc/10/84/95/569108495.db2.gz	UHOKASKDFMBXAQ-UHFFFAOYSA-N	-1	3	409.920	3.997	50	30		HHEAHM
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccccn2)c1	ZINC000252444274	569286014	/nfs/dbraw/zinc/28/60/14/569286014.db2.gz	IVXLYRZRJSUCRG-OXQOHEQNSA-N	-1	3	417.490	3.712	50	30		HHEAHM
COC(=O)c1c(/N=C/c2cc(Br)ccc2[O-])sc2c1CCN(C)C2	ZINC000002297426	569369569	/nfs/dbraw/zinc/36/95/69/569369569.db2.gz	MMWKBYGDWWNRBD-UFWORHAWSA-N	-1	3	409.305	3.741	50	30		HHEAHM
C=CCN1c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2OCC(C)(C)C1=O	ZINC000009171090	571233923	/nfs/dbraw/zinc/23/39/23/571233923.db2.gz	ZPZLLJYZUMYZBV-UHFFFAOYSA-N	-1	3	404.463	3.564	50	30		HHEAHM
O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)ccc1[O-])CCCC3	ZINC000001082944	557176023	/nfs/dbraw/zinc/17/60/23/557176023.db2.gz	HWZDDTYQDZUCTK-DNTJNYDQSA-N	-1	3	404.289	3.687	50	30		HHEAHM
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2	ZINC000004360032	557546532	/nfs/dbraw/zinc/54/65/32/557546532.db2.gz	RQLFGIZWNMSOHD-LJQANCHMSA-N	-1	3	401.422	3.871	50	30		HHEAHM
O=[N+]([O-])c1cccc(C=N[N-]c2nnc3c4cc(Br)ccc4[nH]c3n2)c1	ZINC000008767303	557806386	/nfs/dbraw/zinc/80/63/86/557806386.db2.gz	KZFZLVLYGVABCW-QGMBQPNBSA-N	-1	3	412.207	3.623	50	30		HHEAHM
C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1[O-])sc1c2CCC1	ZINC000005017248	559228636	/nfs/dbraw/zinc/22/86/36/559228636.db2.gz	VCDFPQQEBYAHMZ-UHFFFAOYSA-N	-1	3	413.524	3.569	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1	ZINC000102603640	560817897	/nfs/dbraw/zinc/81/78/97/560817897.db2.gz	RYOPTZALMQUEPU-WOOAAIBNSA-N	-1	3	422.368	3.949	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)C1(C)C	ZINC000095467943	568625019	/nfs/dbraw/zinc/62/50/19/568625019.db2.gz	DNSODRVMZGBCIF-LEWJYISDSA-N	-1	3	408.498	3.723	50	30		HHEAHM
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(O)cc3)C2)cc1	ZINC000012389294	568691183	/nfs/dbraw/zinc/69/11/83/568691183.db2.gz	ABLXFKFCSRJBFC-VBKZILBWSA-N	-1	3	404.426	3.763	50	30		HHEAHM
CCOc1ccc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC	ZINC000085409096	568985801	/nfs/dbraw/zinc/98/58/01/568985801.db2.gz	SGDZPIVDNHXHKS-GOSISDBHSA-N	-1	3	404.426	3.516	50	30		HHEAHM
C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccccc3C)cc2)nc1	ZINC000065063558	569166830	/nfs/dbraw/zinc/16/68/30/569166830.db2.gz	GTHCVUCFICKZFJ-UHFFFAOYSA-N	-1	3	423.494	3.899	50	30		HHEAHM
O=S(=O)(NN=Cc1ccc2ccccc2c1[O-])c1ccc(Br)cc1	ZINC000252617586	569301747	/nfs/dbraw/zinc/30/17/47/569301747.db2.gz	KWNALCUPSVTICZ-UHFFFAOYSA-N	-1	3	405.273	3.620	50	30		HHEAHM
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000245310745	571223798	/nfs/dbraw/zinc/22/37/98/571223798.db2.gz	KJIUIWMPLJPAED-VSKRKVRLSA-N	-1	3	413.408	3.748	50	30		HHEAHM
COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)ccc1O	ZINC000012391446	522932065	/nfs/dbraw/zinc/93/20/65/522932065.db2.gz	DHBBBXWBGMLJPZ-VOJFVSQTSA-N	-1	3	410.455	3.825	50	30		HHEAHM
COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1OC	ZINC000040287157	524186248	/nfs/dbraw/zinc/18/62/48/524186248.db2.gz	FSAPWDXQFNRKKY-ADLMAVQZSA-N	-1	3	408.414	3.659	50	30		HHEAHM
C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(C#N)cc1	ZINC000032910447	526002926	/nfs/dbraw/zinc/00/29/26/526002926.db2.gz	BRTDDDYTJMRHIB-CYBMUJFWSA-N	-1	3	416.466	3.512	50	30		HHEAHM
CC(=CC(=O)C(F)(F)F)Nc1ccc(C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)cc1	ZINC000008989873	557817535	/nfs/dbraw/zinc/81/75/35/557817535.db2.gz	FFESBHRKLUCJIK-LOWQCSRCSA-N	-1	3	423.313	3.606	50	30		HHEAHM
C=CCOc1c(Br)cc(/C=C2/c3ccccc3C(=O)[N-]C2=O)cc1OC	ZINC000011333026	559056228	/nfs/dbraw/zinc/05/62/28/559056228.db2.gz	ACHBIZRIOOQYKB-DHDCSXOGSA-N	-1	3	414.255	3.833	50	30		HHEAHM
[O-]/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	ZINC000100467730	559204232	/nfs/dbraw/zinc/20/42/32/559204232.db2.gz	TUOWVZALXAMCRA-LFVJCYFKSA-N	-1	3	402.779	3.851	50	30		HHEAHM
Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000101238463	560789438	/nfs/dbraw/zinc/78/94/38/560789438.db2.gz	JIYBIUMRFZYGLJ-ZRBLBEILSA-N	-1	3	409.445	3.918	50	30		HHEAHM
CCCCCCCCc1nnc([N-]C(=O)c2cn(CC(OCC)OCC)nn2)s1	ZINC000103014167	560836774	/nfs/dbraw/zinc/83/67/74/560836774.db2.gz	VGZTYRVOKGEQCD-UHFFFAOYSA-N	-1	3	424.571	3.684	50	30		HHEAHM
O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000103992924	560846569	/nfs/dbraw/zinc/84/65/69/560846569.db2.gz	UAORQAOVLGAMOZ-YDJIHCHBSA-N	-1	3	416.389	3.927	50	30		HHEAHM
N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1	ZINC000003216680	568862843	/nfs/dbraw/zinc/86/28/43/568862843.db2.gz	WIGZPKQDGMTVNO-SFHVURJKSA-N	-1	3	422.510	3.618	50	30		HHEAHM
Cc1nc(-c2ccc(CCNC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)cc2)cs1	ZINC000012621205	568877283	/nfs/dbraw/zinc/87/72/83/568877283.db2.gz	QDQSDOQVRNYMAT-UHFFFAOYSA-N	-1	3	420.538	3.587	50	30		HHEAHM
CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21	ZINC000001249782	568908638	/nfs/dbraw/zinc/90/86/38/568908638.db2.gz	DTFCAGHVHLXPTI-LGJNPRDNSA-N	-1	3	416.485	3.530	50	30		HHEAHM
CCOC(=O)c1sc2ncn(/N=C/c3c([O-])ccc4ccccc43)c(=O)c2c1C	ZINC000001465992	568990933	/nfs/dbraw/zinc/99/09/33/568990933.db2.gz	KCEJGCZLYKEEKI-AUEPDCJTSA-N	-1	3	407.451	3.684	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000015952623	569024515	/nfs/dbraw/zinc/02/45/15/569024515.db2.gz	DUEWDAIHBSLVJT-HXUWFJFHSA-N	-1	3	415.449	3.967	50	30		HHEAHM
CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(=O)CSc1ccc(C)cc1	ZINC000252632803	569313582	/nfs/dbraw/zinc/31/35/82/569313582.db2.gz	VXCDFFPZQCJWDN-UHFFFAOYSA-N	-1	3	401.444	3.596	50	30		HHEAHM
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000013042900	569408045	/nfs/dbraw/zinc/40/80/45/569408045.db2.gz	SQBKNYVTGFCJNR-IBGZPJMESA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000013042900	569408046	/nfs/dbraw/zinc/40/80/46/569408046.db2.gz	SQBKNYVTGFCJNR-IBGZPJMESA-N	-1	3	401.378	3.773	50	30		HHEAHM
C=CCN1c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2OCC(C)(C)C1=O	ZINC000009171159	571233826	/nfs/dbraw/zinc/23/38/26/571233826.db2.gz	VZQQPTVKPQPMNJ-UHFFFAOYSA-N	-1	3	400.500	3.733	50	30		HHEAHM
Cc1ccc(Cn2ccsc2=NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1	ZINC000254295298	970569933	/nfs/dbraw/zinc/56/99/33/970569933.db2.gz	UPDROGIPJJPQBT-UHFFFAOYSA-N	-1	3	406.511	3.556	50	30		HHEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1Cl	ZINC000024978163	518955331	/nfs/dbraw/zinc/95/53/31/518955331.db2.gz	LAZDKRQUZBPRSK-UHFFFAOYSA-N	-1	3	421.931	3.975	50	30		HHEAHM
COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc([O-])cc2OC)C1=O	ZINC000036257238	522896650	/nfs/dbraw/zinc/89/66/50/522896650.db2.gz	WVCXJHYDYDEUEJ-LICLKQGHSA-N	-1	3	413.451	3.563	50	30		HHEAHM
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(I)c(=O)c1[O-]	ZINC000019909842	558306428	/nfs/dbraw/zinc/30/64/28/558306428.db2.gz	AMYKZFLJYSLANE-RMKNXTFCSA-N	-1	3	412.610	3.907	50	30		HHEAHM
O=C1[N-]/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc([N+](=O)[O-])c1	ZINC000018209839	558833576	/nfs/dbraw/zinc/83/35/76/558833576.db2.gz	BFQNOONFYJGQGW-AWEZNQCLSA-N	-1	3	406.261	3.819	50	30		HHEAHM
COC(=O)c1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1	ZINC000095351747	559079639	/nfs/dbraw/zinc/07/96/39/559079639.db2.gz	GUXKOCUKGJWDBU-LJQANCHMSA-N	-1	3	415.449	3.929	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(Cl)cc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000100130191	559162859	/nfs/dbraw/zinc/16/28/59/559162859.db2.gz	MCRCXKMTSFNIRE-ZDUSSCGKSA-N	-1	3	406.269	3.571	50	30		HHEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccco2)cc1OC	ZINC000018200507	560783089	/nfs/dbraw/zinc/78/30/89/560783089.db2.gz	GKDMJZBIXNZDMX-CWTRNNRKSA-N	-1	3	407.426	3.684	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccc(-c3ccccc3)cc1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201220	560783160	/nfs/dbraw/zinc/78/31/60/560783160.db2.gz	JHNYKLPNXADHBU-IBGZPJMESA-N	-1	3	419.440	3.895	50	30		HHEAHM
CCCCCCCNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1)c1ccco1	ZINC000101668207	560798234	/nfs/dbraw/zinc/79/82/34/560798234.db2.gz	AXAZKVCBDGXLPP-LJQANCHMSA-N	-1	3	422.547	3.785	50	30		HHEAHM
CCN(c1ccccc1)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccccn2)c1	ZINC000006025795	568835716	/nfs/dbraw/zinc/83/57/16/568835716.db2.gz	DHMIVTVZSAMUPO-HXUWFJFHSA-N	-1	3	405.479	3.787	50	30		HHEAHM
COc1ccc([C@@H]2CCCCCN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1	ZINC000009385545	571254098	/nfs/dbraw/zinc/25/40/98/571254098.db2.gz	ICIULHVHADUMLL-QFIPXVFZSA-N	-1	3	407.514	3.949	50	30		HHEAHM
COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c(OC)c1OC	ZINC000020610949	523421370	/nfs/dbraw/zinc/42/13/70/523421370.db2.gz	IENQWHPAGOGTEC-UNOMPAQXSA-N	-1	3	411.454	3.630	50	30	biogenic	HHEAHM
COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)cc1OC	ZINC000000849081	557100386	/nfs/dbraw/zinc/10/03/86/557100386.db2.gz	ZYYJPURSCUYEKH-SFHVURJKSA-N	-1	3	410.451	3.803	50	30		HHEAHM
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)cc1OC	ZINC000000849081	557100390	/nfs/dbraw/zinc/10/03/90/557100390.db2.gz	ZYYJPURSCUYEKH-SFHVURJKSA-N	-1	3	410.451	3.803	50	30		HHEAHM
COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)c1	ZINC000005445650	557654359	/nfs/dbraw/zinc/65/43/59/557654359.db2.gz	MRJIWRSNBHPXAQ-OAQYLSRUSA-N	-1	3	416.433	3.882	50	30		HHEAHM
CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C	ZINC000013142352	558522367	/nfs/dbraw/zinc/52/23/67/558522367.db2.gz	LNLHPTFHZJRLNA-WMRWHDLOSA-N	-1	3	423.608	3.726	50	30		HHEAHM
COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1[O-]	ZINC000013483005	558534561	/nfs/dbraw/zinc/53/45/61/558534561.db2.gz	UIRXGDDZXKKMKG-YHYXMXQVSA-N	-1	3	404.172	3.534	50	30		HHEAHM
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N([O-])C(=O)NC1CCCCC1	ZINC000004795059	559066290	/nfs/dbraw/zinc/06/62/90/559066290.db2.gz	SHYDPHWMDYNOHF-SLDJAQPHSA-N	-1	3	407.565	3.587	50	30		HHEAHM
CN(C)c1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1	ZINC000018195719	560782339	/nfs/dbraw/zinc/78/23/39/560782339.db2.gz	XHMOFGOOEDQYRQ-FQEVSTJZSA-N	-1	3	400.482	3.796	50	30		HHEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccco2)cc1OC	ZINC000018200511	560783106	/nfs/dbraw/zinc/78/31/06/560783106.db2.gz	GKDMJZBIXNZDMX-BLVKFPJESA-N	-1	3	407.426	3.684	50	30		HHEAHM
CO/N=C(/C[N-]S(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(Cl)cc1	ZINC000005719839	560847785	/nfs/dbraw/zinc/84/77/85/560847785.db2.gz	HWTSZXHSZWTQHV-MOSHPQCFSA-N	-1	3	407.706	3.976	50	30		HHEAHM
C=CCN(CC=C)C(=O)C1CCN(Cc2cc(Br)c([O-])c(OC)c2)CC1	ZINC000000819285	568496814	/nfs/dbraw/zinc/49/68/14/568496814.db2.gz	CRJHCDNZWUUGPY-UHFFFAOYSA-N	-1	3	423.351	3.576	50	30		HHEAHM
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000226829212	568824200	/nfs/dbraw/zinc/82/42/00/568824200.db2.gz	KJIUIWMPLJPAED-BHDDXSALSA-N	-1	3	413.408	3.748	50	30		HHEAHM
COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)c(OC)c1	ZINC000006563173	569066094	/nfs/dbraw/zinc/06/60/94/569066094.db2.gz	TTXSEWKVPTUVLG-SFHVURJKSA-N	-1	3	410.451	3.803	50	30		HHEAHM
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1	ZINC000006563173	569066095	/nfs/dbraw/zinc/06/60/95/569066095.db2.gz	TTXSEWKVPTUVLG-SFHVURJKSA-N	-1	3	410.451	3.803	50	30		HHEAHM
CCOc1cc2c(cc1/C=C/C(=O)c1ccc([N-]S(C)(=O)=O)cc1)O[C@@H](C)C2	ZINC000065538191	569234553	/nfs/dbraw/zinc/23/45/53/569234553.db2.gz	ZCZYXDDORYQYGS-RNVIBTMRSA-N	-1	3	401.484	3.676	50	30		HHEAHM
COc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc(Br)c1[O-]	ZINC000011334618	962061088	/nfs/dbraw/zinc/06/10/88/962061088.db2.gz	DPUGWJRVILNQJK-AATRIKPKSA-N	-1	3	418.287	3.896	50	30		HHEAHM
COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1O	ZINC000020738725	525429875	/nfs/dbraw/zinc/42/98/75/525429875.db2.gz	DEBBXMOXKCVJNZ-BBATYDOGSA-N	-1	3	410.455	3.825	50	30		HHEAHM
CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@@H]1N([O-])C(=O)NC1CCCCC1	ZINC000001445197	557265988	/nfs/dbraw/zinc/26/59/88/557265988.db2.gz	RHWOETSLUPYWLP-DDLUMYACSA-N	-1	3	422.576	3.898	50	30		HHEAHM
CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1cccc(Cl)c1	ZINC000004422742	558533983	/nfs/dbraw/zinc/53/39/83/558533983.db2.gz	TVTOWUBOLMCZGH-SSDVNMTOSA-N	-1	3	413.865	3.550	50	30		HHEAHM
Cc1nnc(=O)[n-]c1NN=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1	ZINC000004422796	558533999	/nfs/dbraw/zinc/53/39/99/558533999.db2.gz	YGFAFLFPJXGZFC-ZVBGSRNCSA-N	-1	3	404.257	3.805	50	30		HHEAHM
Cc1cc(C)n(-c2nc(C)cc(NN=Cc3cc(Br)ccc3[O-])n2)n1	ZINC000004676738	558888854	/nfs/dbraw/zinc/88/88/54/558888854.db2.gz	SOABHEAPFASJTC-DJKKODMXSA-N	-1	3	401.268	3.502	50	30		HHEAHM
Cc1cc(C)n(-c2nc(C)cc(N=NCc3cc(Br)ccc3[O-])n2)n1	ZINC000004676738	558888857	/nfs/dbraw/zinc/88/88/57/558888857.db2.gz	SOABHEAPFASJTC-DJKKODMXSA-N	-1	3	401.268	3.502	50	30		HHEAHM
O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000100405506	559134873	/nfs/dbraw/zinc/13/48/73/559134873.db2.gz	ALMNXFVOOZCMLA-AUEPDCJTSA-N	-1	3	403.389	3.808	50	30		HHEAHM
O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1	ZINC000102523844	560815997	/nfs/dbraw/zinc/81/59/97/560815997.db2.gz	SGSHPASFRCHBMG-YDJIHCHBSA-N	-1	3	416.389	3.927	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1ccccc1O	ZINC000002890020	568510913	/nfs/dbraw/zinc/51/09/13/568510913.db2.gz	BWBFCURNFBSPBK-UHFFFAOYSA-N	-1	3	416.890	3.927	50	30		HHEAHM
CCOc1cc2c(cc1/C=C\C(=O)c1ccc([N-]S(C)(=O)=O)cc1)O[C@@H](C)C2	ZINC000096188003	568703275	/nfs/dbraw/zinc/70/32/75/568703275.db2.gz	ZCZYXDDORYQYGS-YHAOYDPOSA-N	-1	3	401.484	3.676	50	30		HHEAHM
C=C(C[C@]([N-]S(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1	ZINC000003622334	568864409	/nfs/dbraw/zinc/86/44/09/568864409.db2.gz	OQLLEFLMHIXYKZ-SFHVURJKSA-N	-1	3	413.417	3.543	50	30		HHEAHM
Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1[O-]	ZINC000001294022	568912992	/nfs/dbraw/zinc/91/29/92/568912992.db2.gz	DYTZQPHGYMUADQ-ZMOGYAJESA-N	-1	3	401.422	3.577	50	30		HHEAHM
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C([O-])=C(C#N)c2ccccn2)c1	ZINC000006831255	569147466	/nfs/dbraw/zinc/14/74/66/569147466.db2.gz	IVXLYRZRJSUCRG-UZLBHIALSA-N	-1	3	417.490	3.712	50	30		HHEAHM
O=c1c(C=NCc2ccncc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000002267150	569325807	/nfs/dbraw/zinc/32/58/07/569325807.db2.gz	YIZUAWCRVVLZCU-AUEPDCJTSA-N	-1	3	403.389	3.808	50	30		HHEAHM
Cc1ccc(CN2CCN(N=Cc3cc(Br)ccc3[O-])CC2)c(C)c1	ZINC000002705054	569356751	/nfs/dbraw/zinc/35/67/51/569356751.db2.gz	RHCNZJZJQPDJFZ-UHFFFAOYSA-N	-1	3	402.336	3.923	50	30		HHEAHM
Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl	ZINC000000650011	569383942	/nfs/dbraw/zinc/38/39/42/569383942.db2.gz	DVMHBTHADIGWQJ-MRVPVSSYSA-N	-1	3	407.952	3.567	50	30		HHEAHM
C=CCn1c(C)cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c1C	ZINC000008555535	571080045	/nfs/dbraw/zinc/08/00/45/571080045.db2.gz	JSCZNMIOJPZCRR-UHFFFAOYSA-N	-1	3	419.510	3.688	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1	ZINC000009885206	571289441	/nfs/dbraw/zinc/28/94/41/571289441.db2.gz	AAZWZCYJCZLZBO-GOSISDBHSA-N	-1	3	406.511	3.769	50	30		HHEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccco2)cc1OC	ZINC000018200509	525231652	/nfs/dbraw/zinc/23/16/52/525231652.db2.gz	GKDMJZBIXNZDMX-BUXKBTBVSA-N	-1	3	407.426	3.684	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[N-]C2(C(F)(F)F)C(F)(F)F	ZINC000001126188	557195596	/nfs/dbraw/zinc/19/55/96/557195596.db2.gz	WEEGXFDAIYSQRN-VIFPVBQESA-N	-1	3	414.346	3.902	50	30		HHEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1	ZINC000004422717	558536834	/nfs/dbraw/zinc/53/68/34/558536834.db2.gz	ZQSDPJWKNQSPGE-ZVBGSRNCSA-N	-1	3	404.257	3.805	50	30		HHEAHM
COc1ccc([N+](=O)[O-])cc1/N=C(\[N-]S(=O)(=O)c1ccccc1)c1ccccc1	ZINC000013545016	558537976	/nfs/dbraw/zinc/53/79/76/558537976.db2.gz	VYMDZBYNRDLEDJ-UHFFFAOYSA-N	-1	3	411.439	3.660	50	30		HHEAHM
CCCCCOC(=O)c1ccc(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)cc1	ZINC000005009287	559227686	/nfs/dbraw/zinc/22/76/86/559227686.db2.gz	SDVFODUXGMGMRN-UHFFFAOYSA-N	-1	3	404.470	3.627	50	30		HHEAHM
CCC/C(Cl)=N\OC(=O)N(C)c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1	ZINC000100680510	559255344	/nfs/dbraw/zinc/25/53/44/559255344.db2.gz	XZUCFJYKJYAWJY-NGZBARDMSA-N	-1	3	410.776	3.535	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	ZINC000102805323	560827175	/nfs/dbraw/zinc/82/71/75/560827175.db2.gz	KTJGFUQIYMJYHS-JBCNATCCSA-N	-1	3	416.433	3.725	50	30		HHEAHM
Cc1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1nnc([N-]C(=O)c2cccs2)s1	ZINC000020486324	568613151	/nfs/dbraw/zinc/61/31/51/568613151.db2.gz	NEMMGSVPGBVYRQ-NSHDSACASA-N	-1	3	420.541	3.684	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1[O-]	ZINC000001120414	569006385	/nfs/dbraw/zinc/00/63/85/569006385.db2.gz	CVSVKDXWUIRKQQ-UHFFFAOYSA-N	-1	3	420.416	3.985	50	30		HHEAHM
N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1	ZINC000064930333	569124116	/nfs/dbraw/zinc/12/41/16/569124116.db2.gz	QZTFSOJTASSVHF-QGZVFWFLSA-N	-1	3	421.457	3.778	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1	ZINC000009885207	571289463	/nfs/dbraw/zinc/28/94/63/571289463.db2.gz	AAZWZCYJCZLZBO-SFHVURJKSA-N	-1	3	406.511	3.769	50	30		HHEAHM
CCOc1cc2c(cc1/C=C\C(=O)c1ccc([N-]S(C)(=O)=O)cc1)O[C@H](C)C2	ZINC000096188002	520789394	/nfs/dbraw/zinc/78/93/94/520789394.db2.gz	ZCZYXDDORYQYGS-JKEYDSJLSA-N	-1	3	401.484	3.676	50	30		HHEAHM
COc1cc(/C=C\C(=O)c2cccc(N3CCOCC3)c2)cc(Br)c1[O-]	ZINC000096931857	521983719	/nfs/dbraw/zinc/98/37/19/521983719.db2.gz	DPUGWJRVILNQJK-WAYWQWQTSA-N	-1	3	418.287	3.896	50	30		HHEAHM
COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1OC	ZINC000040287158	524130287	/nfs/dbraw/zinc/13/02/87/524130287.db2.gz	FSAPWDXQFNRKKY-ZMZPIMSZSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)cc1OC	ZINC000000849082	557100417	/nfs/dbraw/zinc/10/04/17/557100417.db2.gz	ZYYJPURSCUYEKH-GOSISDBHSA-N	-1	3	410.451	3.803	50	30		HHEAHM
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)cc1OC	ZINC000000849082	557100421	/nfs/dbraw/zinc/10/04/21/557100421.db2.gz	ZYYJPURSCUYEKH-GOSISDBHSA-N	-1	3	410.451	3.803	50	30		HHEAHM
O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4ccccc4[O-])nn3cnc1O2	ZINC000005348883	557646219	/nfs/dbraw/zinc/64/62/19/557646219.db2.gz	RPYYAWRBDGJLSK-SFHVURJKSA-N	-1	3	400.394	3.621	50	30		HHEAHM
O=C1[N-]/C(=N/N=C/c2cccc3ccccc23)S[C@H]1Cc1cccc([N+](=O)[O-])c1	ZINC000005650279	557666664	/nfs/dbraw/zinc/66/66/64/557666664.db2.gz	RDCPVGKFSSVVFZ-MEGCXXLRSA-N	-1	3	404.451	3.912	50	30		HHEAHM
O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)[N-]/C(=N\c2ccccc2)S1	ZINC000013552494	558539637	/nfs/dbraw/zinc/53/96/37/558539637.db2.gz	HZZXBKZULHHEDR-AWEZNQCLSA-N	-1	3	404.289	3.697	50	30		HHEAHM
CC(=NC[C@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000004786057	559063907	/nfs/dbraw/zinc/06/39/07/559063907.db2.gz	YXSKUQYORQJZQY-WMJRALALSA-N	-1	3	410.421	3.782	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000102929346	560834698	/nfs/dbraw/zinc/83/46/98/560834698.db2.gz	LCLMGSPUFVLJKI-IBOXJLQUSA-N	-1	3	407.407	3.678	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000102929346	560834699	/nfs/dbraw/zinc/83/46/99/560834699.db2.gz	LCLMGSPUFVLJKI-IBOXJLQUSA-N	-1	3	407.407	3.678	50	30		HHEAHM
COc1ccc2cc(CN(C)C(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)ccc2c1	ZINC000012856996	569011109	/nfs/dbraw/zinc/01/11/09/569011109.db2.gz	VENVWTVHXAUAOC-UHFFFAOYSA-N	-1	3	403.482	3.616	50	30		HHEAHM
O=C([N-]c1nnc(N=Cc2ccc([N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1	ZINC000001883229	569056950	/nfs/dbraw/zinc/05/69/50/569056950.db2.gz	QLOPXZWMVIHERL-VIZOYTHASA-N	-1	3	404.389	3.803	50	30		HHEAHM
CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1	ZINC000000652909	569384000	/nfs/dbraw/zinc/38/40/00/569384000.db2.gz	GDQDXDDOYQFKQU-LJQANCHMSA-N	-1	3	403.360	3.610	50	30		HHEAHM
CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2	ZINC000020610933	520741756	/nfs/dbraw/zinc/74/17/56/520741756.db2.gz	HMTZTHPKFKUEJG-UNOMPAQXSA-N	-1	3	413.470	3.876	50	30	biogenic	HHEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000000836126	557096451	/nfs/dbraw/zinc/09/64/51/557096451.db2.gz	TYLKDVCGOAPAML-INIZCTEOSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000000836126	557096454	/nfs/dbraw/zinc/09/64/54/557096454.db2.gz	TYLKDVCGOAPAML-INIZCTEOSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000000836121	557096501	/nfs/dbraw/zinc/09/65/01/557096501.db2.gz	FJVQIMJEJXUNJW-MRXNPFEDSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000000836121	557096505	/nfs/dbraw/zinc/09/65/05/557096505.db2.gz	FJVQIMJEJXUNJW-MRXNPFEDSA-N	-1	3	417.215	3.846	50	30		HHEAHM
COc1cccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Br)cc2)c1	ZINC000001220780	557248472	/nfs/dbraw/zinc/24/84/72/557248472.db2.gz	DETFQSRLQYWBCC-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1cccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Br)cc2)c1	ZINC000001220780	557248474	/nfs/dbraw/zinc/24/84/74/557248474.db2.gz	DETFQSRLQYWBCC-QGZVFWFLSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)ccc1O	ZINC000005445631	557654198	/nfs/dbraw/zinc/65/41/98/557654198.db2.gz	QCDYLNIOAOLICA-FQEVSTJZSA-N	-1	3	402.406	3.579	50	30		HHEAHM
O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000006813813	557724693	/nfs/dbraw/zinc/72/46/93/557724693.db2.gz	DCAYZFRMBMTTFG-LJQANCHMSA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813813	557724695	/nfs/dbraw/zinc/72/46/95/557724695.db2.gz	DCAYZFRMBMTTFG-LJQANCHMSA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813813	557724697	/nfs/dbraw/zinc/72/46/97/557724697.db2.gz	DCAYZFRMBMTTFG-LJQANCHMSA-N	-1	3	401.378	3.773	50	30		HHEAHM
COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(C(C)(C)C)cc1	ZINC000004422756	558533992	/nfs/dbraw/zinc/53/39/92/558533992.db2.gz	ZABNQQJHHCFYIA-ZMOGYAJESA-N	-1	3	421.501	3.804	50	30		HHEAHM
Cc1nnc(=O)[n-]c1NN=Cc1ccccc1OCc1ccc(Cl)cc1Cl	ZINC000004749526	559047505	/nfs/dbraw/zinc/04/75/05/559047505.db2.gz	XXFWMQDTXKDGBA-ZVBGSRNCSA-N	-1	3	404.257	3.805	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1	ZINC000102732712	560822637	/nfs/dbraw/zinc/82/26/37/560822637.db2.gz	REQISZOMSJLGMP-NHFXJNLRSA-N	-1	3	415.449	3.810	50	30		HHEAHM
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000102803225	560826491	/nfs/dbraw/zinc/82/64/91/560826491.db2.gz	OLQPAVLKFIDSLE-WOOAAIBNSA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000102803225	560826492	/nfs/dbraw/zinc/82/64/92/560826492.db2.gz	OLQPAVLKFIDSLE-WOOAAIBNSA-N	-1	3	401.378	3.616	50	30		HHEAHM
O=C1c2ccc([N+](=O)[O-])cc2N[C@H](c2ccccc2O)N1/N=C/c1ccccc1[O-]	ZINC000000719891	568466126	/nfs/dbraw/zinc/46/61/26/568466126.db2.gz	DABGSCBQCYLNRO-CNSRZQHFSA-N	-1	3	404.382	3.607	50	30		HHEAHM
Cn1cnnc1Sc1ccc(C(=O)[N-]c2scc(Cl)c2C#N)cc1[N+](=O)[O-]	ZINC000095450505	568614039	/nfs/dbraw/zinc/61/40/39/568614039.db2.gz	HBZPUTFBFMTYRZ-UHFFFAOYSA-N	-1	3	420.863	3.713	50	30		HHEAHM
O=C1C[C@H](c2cccs2)CC2=Nc3nonc3[N-][C@@H](c3ccc4c(c3)OCCO4)C12	ZINC000012390508	568694856	/nfs/dbraw/zinc/69/48/56/568694856.db2.gz	JMJFPNHVPNITAX-BLVKFPJESA-N	-1	3	422.466	3.882	50	30		HHEAHM
COc1ccc(NC(=N[O-])C(C)=NN=C(C)C(=NO)Nc2ccc(OC)cc2)cc1	ZINC000252602901	569297253	/nfs/dbraw/zinc/29/72/53/569297253.db2.gz	FLXZDGASVSLIRL-UHFFFAOYSA-N	-1	3	412.450	3.640	50	30		HHEAHM
COc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1	ZINC000009385543	571254105	/nfs/dbraw/zinc/25/41/05/571254105.db2.gz	ICIULHVHADUMLL-JOCHJYFZSA-N	-1	3	407.514	3.949	50	30		HHEAHM
CCOc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(Cl)c1[O-]	ZINC000033476437	966408354	/nfs/dbraw/zinc/40/83/54/966408354.db2.gz	MTGJEBDFRTZCCT-YHYXMXQVSA-N	-1	3	409.891	3.591	50	30		HHEAHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc3c2CCCC3)ccc1Cl	ZINC000024865383	518955776	/nfs/dbraw/zinc/95/57/76/518955776.db2.gz	WPMBNUVOIOSDNF-UHFFFAOYSA-N	-1	3	404.919	3.935	50	30		HHEAHM
CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2	ZINC000020611312	520742079	/nfs/dbraw/zinc/74/20/79/520742079.db2.gz	VMZUVYWQYGCVKH-NHDPSOOVSA-N	-1	3	413.470	3.876	50	30	biogenic	HHEAHM
COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O	ZINC000036257398	522894718	/nfs/dbraw/zinc/89/47/18/522894718.db2.gz	CEXQDRQXEDRJNH-LFIBNONCSA-N	-1	3	413.451	3.563	50	30		HHEAHM
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc([O-])cc2)C1=O	ZINC000004321369	557540613	/nfs/dbraw/zinc/54/06/13/557540613.db2.gz	KKNBBDJQRWJSGG-WJDWOHSUSA-N	-1	3	412.423	3.844	50	30		HHEAHM
O=C1CN(/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)[N-]1	ZINC000004735214	557589022	/nfs/dbraw/zinc/58/90/22/557589022.db2.gz	NRFYPZMOGVHSMO-AFUMVMLFSA-N	-1	3	415.449	3.730	50	30		HHEAHM
O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1	ZINC000100405503	559198962	/nfs/dbraw/zinc/19/89/62/559198962.db2.gz	ALMNXFVOOZCMLA-RMORIDSASA-N	-1	3	403.389	3.808	50	30		HHEAHM
CCOC(=O)[C@@]([O-])(c1ccc(N(C)C(=O)O/N=C(/Cl)CC)cc1)C(F)(F)F	ZINC000100678941	559254579	/nfs/dbraw/zinc/25/45/79/559254579.db2.gz	XEHFWYXEEFGGSM-NGZBARDMSA-N	-1	3	410.776	3.535	50	30		HHEAHM
N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1	ZINC000005529531	560605833	/nfs/dbraw/zinc/60/58/33/560605833.db2.gz	YJUDYOPKUHFMAL-BHIFYINESA-N	-1	3	413.408	3.748	50	30		HHEAHM
CC(=CC(=O)C(F)(F)F)Nc1ccccc1C(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F	ZINC000018285924	560786390	/nfs/dbraw/zinc/78/63/90/560786390.db2.gz	CCYUKMGLRJJCFX-LOWQCSRCSA-N	-1	3	423.313	3.606	50	30		HHEAHM
N#Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1	ZINC000102764311	560825086	/nfs/dbraw/zinc/82/50/86/560825086.db2.gz	YJUDYOPKUHFMAL-FDFHNCONSA-N	-1	3	413.408	3.748	50	30		HHEAHM
COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	ZINC000102804046	560826801	/nfs/dbraw/zinc/82/68/01/560826801.db2.gz	LAGCCVACXVXKMZ-YDJIHCHBSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC	ZINC000012348291	568495383	/nfs/dbraw/zinc/49/53/83/568495383.db2.gz	NXENTKVCYCUSHO-FQEVSTJZSA-N	-1	3	417.465	3.747	50	30		HHEAHM
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(O)cc3)C2)cc1	ZINC000012389296	568691193	/nfs/dbraw/zinc/69/11/93/568691193.db2.gz	ABLXFKFCSRJBFC-XOBRGWDASA-N	-1	3	404.426	3.763	50	30		HHEAHM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)C=C[O-])O1	ZINC000003985079	568931243	/nfs/dbraw/zinc/93/12/43/568931243.db2.gz	YZBGWFSBZCVQPL-WNYNNKGASA-N	-1	3	416.558	3.968	50	30	biogenic	HHEAHM
COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)cc(OC)c1OC	ZINC000020624707	521967137	/nfs/dbraw/zinc/96/71/37/521967137.db2.gz	AFTHERKINSIEDA-ZDLGFXPLSA-N	-1	3	411.454	3.630	50	30		HHEAHM
COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000004870270	557608622	/nfs/dbraw/zinc/60/86/22/557608622.db2.gz	GMODKEHPDRIRNK-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(Br)cc2)cc1	ZINC000004870270	557608626	/nfs/dbraw/zinc/60/86/26/557608626.db2.gz	GMODKEHPDRIRNK-KRWDZBQOSA-N	-1	3	402.244	3.947	50	30		HHEAHM
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000006813749	557724547	/nfs/dbraw/zinc/72/45/47/557724547.db2.gz	DCAYZFRMBMTTFG-IBGZPJMESA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813749	557724550	/nfs/dbraw/zinc/72/45/50/557724550.db2.gz	DCAYZFRMBMTTFG-IBGZPJMESA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2ccccn2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813749	557724554	/nfs/dbraw/zinc/72/45/54/557724554.db2.gz	DCAYZFRMBMTTFG-IBGZPJMESA-N	-1	3	401.378	3.773	50	30		HHEAHM
O=C1[N-]/C(=N\N=C\c2cccc3ccccc23)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000009356746	557839102	/nfs/dbraw/zinc/83/91/02/557839102.db2.gz	UWXMDPPQTRITEM-PPRFWAEMSA-N	-1	3	404.451	3.912	50	30		HHEAHM
[O-]c1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1	ZINC000019771343	558279712	/nfs/dbraw/zinc/27/97/12/558279712.db2.gz	DBESJYCBRRQKGA-CIAFOILYSA-N	-1	3	408.727	3.960	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1	ZINC000013130245	558519906	/nfs/dbraw/zinc/51/99/06/558519906.db2.gz	KPMBNYSTTVXBJY-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C	ZINC000013142350	558522420	/nfs/dbraw/zinc/52/24/20/558522420.db2.gz	LNLHPTFHZJRLNA-REIAIGDLSA-N	-1	3	423.608	3.726	50	30		HHEAHM
C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[O-])c1ccccc1	ZINC000013550973	558538929	/nfs/dbraw/zinc/53/89/29/558538929.db2.gz	IBNYNKGIOIQPPU-UQDLVMFPSA-N	-1	3	412.449	3.925	50	30		HHEAHM
COc1cc(/C=N/[O-])cc(I)c1OCc1ccc(F)cc1	ZINC000016156456	558774041	/nfs/dbraw/zinc/77/40/41/558774041.db2.gz	IOUMJWXDPFRCPE-QGMBQPNBSA-N	-1	3	401.175	3.826	50	30		HHEAHM
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N([O-])C(=O)NC1CCCCC1	ZINC000004795066	559066328	/nfs/dbraw/zinc/06/63/28/559066328.db2.gz	SHYDPHWMDYNOHF-RVZJCZPVSA-N	-1	3	407.565	3.587	50	30		HHEAHM
CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])o1	ZINC000018195857	560782444	/nfs/dbraw/zinc/78/24/44/560782444.db2.gz	GKQRZYQEMSECPQ-GOSISDBHSA-N	-1	3	420.425	3.867	50	30		HHEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C)o2)cc1OC	ZINC000018200516	560783082	/nfs/dbraw/zinc/78/30/82/560783082.db2.gz	OFMPRNLPVAPUSU-RBZFPXEDSA-N	-1	3	421.453	3.992	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)c(Cl)c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201201	560783230	/nfs/dbraw/zinc/78/32/30/560783230.db2.gz	BEMIGXRJYIZZRF-ZDUSSCGKSA-N	-1	3	412.232	3.535	50	30		HHEAHM
CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@]2(O)c2ccccc2)cc1	ZINC000102519429	560815609	/nfs/dbraw/zinc/81/56/09/560815609.db2.gz	JTECMHGRDGPSFT-NKLSIUMESA-N	-1	3	415.445	3.816	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	ZINC000102894499	560833176	/nfs/dbraw/zinc/83/31/76/560833176.db2.gz	PFKLDUAOKDJOQX-NHFXJNLRSA-N	-1	3	404.422	3.926	50	30		HHEAHM
O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000103992920	560846572	/nfs/dbraw/zinc/84/65/72/560846572.db2.gz	UAORQAOVLGAMOZ-NHFXJNLRSA-N	-1	3	416.389	3.927	50	30		HHEAHM
O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000104081721	560848025	/nfs/dbraw/zinc/84/80/25/560848025.db2.gz	JAGWWPNQILGWSB-YDJIHCHBSA-N	-1	3	416.389	3.927	50	30		HHEAHM
Cc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020310037	568598409	/nfs/dbraw/zinc/59/84/09/568598409.db2.gz	VAJVNTPKNPWYCY-QFIPXVFZSA-N	-1	3	422.525	3.847	50	30		HHEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccc(C)cc1	ZINC000020310638	568598581	/nfs/dbraw/zinc/59/85/81/568598581.db2.gz	FVDTXQOQDGXEBS-NRFANRHFSA-N	-1	3	408.498	3.621	50	30		HHEAHM
Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c(O)cn1-c1cccc(C(=O)[O-])c1	ZINC000003220533	568863492	/nfs/dbraw/zinc/86/34/92/568863492.db2.gz	OMIMCTKBQJVVDO-UHFFFAOYSA-N	-1	3	411.870	3.878	50	30		HHEAHM
C=CCc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3[O-])CC2)cc(OC)c1OC	ZINC000012732247	568922805	/nfs/dbraw/zinc/92/28/05/568922805.db2.gz	NSMDXCVBXNJCMF-UHFFFAOYSA-N	-1	3	424.497	3.629	50	30		HHEAHM
Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000137590469	569033028	/nfs/dbraw/zinc/03/30/28/569033028.db2.gz	JIYBIUMRFZYGLJ-YTFSRNRJSA-N	-1	3	409.445	3.918	50	30		HHEAHM
COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc([O-])cc2OC)C1=O	ZINC000036257160	522894271	/nfs/dbraw/zinc/89/42/71/522894271.db2.gz	KDJWPTANXPMZPS-CXUHLZMHSA-N	-1	3	401.415	3.693	50	30		HHEAHM
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cc(O)c([O-])c(Br)c1	ZINC000015015939	527042246	/nfs/dbraw/zinc/04/22/46/527042246.db2.gz	SSKFTBQUHJUQLN-QPEQYQDCSA-N	-1	3	409.236	3.891	50	30		HHEAHM
O=C1c2ccccc2C2=C1[C@H](c1cccc(Cl)c1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000018201214	527133472	/nfs/dbraw/zinc/13/34/72/527133472.db2.gz	VDBJXHSLPXISEK-LBPRGKRZSA-N	-1	3	412.232	3.535	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(Cl)cc1	ZINC000000721210	557070546	/nfs/dbraw/zinc/07/05/46/557070546.db2.gz	HIMZXLAHVUSIII-HNNXBMFYSA-N	-1	3	407.651	3.987	50	30		HHEAHM
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000000797807	557083648	/nfs/dbraw/zinc/08/36/48/557083648.db2.gz	SZTVHLWNMURXND-KRWDZBQOSA-N	-1	3	411.841	3.796	50	30		HHEAHM
CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-]	ZINC000004915010	557613623	/nfs/dbraw/zinc/61/36/23/557613623.db2.gz	XJHZBVWQPPLCOM-NSHDSACASA-N	-1	3	408.292	3.800	50	30		HHEAHM
O=C1[N-]/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-]	ZINC000013477832	558534177	/nfs/dbraw/zinc/53/41/77/558534177.db2.gz	WCEWQELAVHZBPJ-AWEZNQCLSA-N	-1	3	406.261	3.819	50	30		HHEAHM
[O-]c1ccc(Br)cc1CN=Nc1ccc2nnc(-c3ccccc3)n2n1	ZINC000004628991	558931552	/nfs/dbraw/zinc/93/15/52/558931552.db2.gz	SCTLSHVNDJDOKQ-RGVLZGJSSA-N	-1	3	409.247	3.705	50	30		HHEAHM
CCCCCCCCS(=O)(=O)[N-]/N=C/c1cccc(I)c1	ZINC000097960181	558992822	/nfs/dbraw/zinc/99/28/22/558992822.db2.gz	BTXWCWPWZMHJAF-GHRIWEEISA-N	-1	3	422.332	3.905	50	30		HHEAHM
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000005298044	560562424	/nfs/dbraw/zinc/56/24/24/560562424.db2.gz	KJIUIWMPLJPAED-YPAWHYETSA-N	-1	3	413.408	3.748	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1	ZINC000102603635	560817873	/nfs/dbraw/zinc/81/78/73/560817873.db2.gz	RYOPTZALMQUEPU-LFVOPCPISA-N	-1	3	422.368	3.949	50	30		HHEAHM
CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1	ZINC000102713752	560823113	/nfs/dbraw/zinc/82/31/13/560823113.db2.gz	QSYLREMGTMFJBN-WOOAAIBNSA-N	-1	3	401.422	3.502	50	30		HHEAHM
COc1ccccc1[C@H]1C(=C([O-])c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)on1	ZINC000102805541	560827091	/nfs/dbraw/zinc/82/70/91/560827091.db2.gz	BAZKEVHFXZMCLD-NHFXJNLRSA-N	-1	3	404.422	3.926	50	30		HHEAHM
COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1O	ZINC000096901048	568765043	/nfs/dbraw/zinc/76/50/43/568765043.db2.gz	NWVUVOGEDPCEBQ-LJQANCHMSA-N	-1	3	403.438	3.857	50	30		HHEAHM
Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1Cl	ZINC000000650009	569383958	/nfs/dbraw/zinc/38/39/58/569383958.db2.gz	DVMHBTHADIGWQJ-QMMMGPOBSA-N	-1	3	407.952	3.567	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1	ZINC000007942248	569402020	/nfs/dbraw/zinc/40/20/20/569402020.db2.gz	OYALLTXRVWOGNE-UHFFFAOYSA-N	-1	3	403.486	3.511	50	30		HHEAHM
COC(=O)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1	ZINC000009404822	571255320	/nfs/dbraw/zinc/25/53/20/571255320.db2.gz	ZKXHEMSAYFMMOH-LLVKDONJSA-N	-1	3	413.524	3.658	50	30		HHEAHM
COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C#N)cc3)c2)cc1	ZINC000009612815	571273729	/nfs/dbraw/zinc/27/37/29/571273729.db2.gz	VEWZTELKAFFGSL-UHFFFAOYSA-N	-1	3	421.478	3.928	50	30		HHEAHM
C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@H](O)CCC	ZINC000036206605	518800279	/nfs/dbraw/zinc/80/02/79/518800279.db2.gz	JUUXEZQYYHHVIH-OAHLLOKOSA-N	-1	3	413.543	3.809	50	30		HHEAHM
CCc1nnc([N-]C(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)s1	ZINC000051145001	522721954	/nfs/dbraw/zinc/72/19/54/522721954.db2.gz	DGPLVCAJQBRFHQ-UHFFFAOYSA-N	-1	3	402.549	3.695	50	30		HHEAHM
Cc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)c(C)c1	ZINC000040284043	524966419	/nfs/dbraw/zinc/96/64/19/524966419.db2.gz	WQNMPXBWUYOWAG-HSZRJFAPSA-N	-1	3	418.497	3.635	50	30		HHEAHM
COc1cccc(-n2c(C)cc(C([O-])=C(C#N)c3nnc4n3CCCCC4)c2C)c1	ZINC000054726837	525747428	/nfs/dbraw/zinc/74/74/28/525747428.db2.gz	BSAZQKJQQFUTQI-HXUWFJFHSA-N	-1	3	403.486	3.911	50	30		HHEAHM
Cc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1	ZINC000032923241	525966972	/nfs/dbraw/zinc/96/69/72/525966972.db2.gz	SPBXAQTVCLOHRV-HMAPJEAMSA-N	-1	3	418.461	3.878	50	30		HHEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000000836117	557096548	/nfs/dbraw/zinc/09/65/48/557096548.db2.gz	FJVQIMJEJXUNJW-INIZCTEOSA-N	-1	3	417.215	3.846	50	30		HHEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000000836117	557096551	/nfs/dbraw/zinc/09/65/51/557096551.db2.gz	FJVQIMJEJXUNJW-INIZCTEOSA-N	-1	3	417.215	3.846	50	30		HHEAHM
[O-]c1csc(NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)n1	ZINC000004546975	557565659	/nfs/dbraw/zinc/56/56/59/557565659.db2.gz	ROVKOTOOLDQZCX-DJKKODMXSA-N	-1	3	404.289	3.581	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813817	557724574	/nfs/dbraw/zinc/72/45/74/557724574.db2.gz	ASXZZUCPFNQZGN-MRXNPFEDSA-N	-1	3	407.407	3.834	50	30		HHEAHM
O=C(C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006813817	557724575	/nfs/dbraw/zinc/72/45/75/557724575.db2.gz	ASXZZUCPFNQZGN-MRXNPFEDSA-N	-1	3	407.407	3.834	50	30		HHEAHM
Cc1c([N-]/C(=N/O)P(=O)(OC(C)C)OC(C)C)c(=O)n(-c2ccccc2)n1C	ZINC000015937637	558763075	/nfs/dbraw/zinc/76/30/75/558763075.db2.gz	LCJAMFIPLIEYLR-UHFFFAOYSA-N	-1	3	410.411	3.685	50	30		HHEAHM
Cn1c(CCCCCCC(=O)N[O-])nc2cc(N(CCCl)CCCl)ccc21	ZINC000068244536	558809230	/nfs/dbraw/zinc/80/92/30/558809230.db2.gz	GISXTRIGVCKQBX-UHFFFAOYSA-N	-1	3	415.365	3.856	50	30		HHEAHM
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N([O-])C(=O)NC1CCCCC1	ZINC000004795018	559066309	/nfs/dbraw/zinc/06/63/09/559066309.db2.gz	XPNSTXAUTOYQKA-DORSJAEJSA-N	-1	3	422.576	3.898	50	30		HHEAHM
[O-]c1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1	ZINC000239038377	559271540	/nfs/dbraw/zinc/27/15/40/559271540.db2.gz	DBESJYCBRRQKGA-UHFFFAOYSA-N	-1	3	408.727	3.960	50	30		HHEAHM
COCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000102799251	560828178	/nfs/dbraw/zinc/82/81/78/560828178.db2.gz	XCRTXFRCCUWNRT-IBOXJLQUSA-N	-1	3	410.253	3.963	50	30		HHEAHM
COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC	ZINC000103527053	560842946	/nfs/dbraw/zinc/84/29/46/560842946.db2.gz	ZDVZNGMFKKFHRR-SADKCHQCSA-N	-1	3	416.433	3.725	50	30		HHEAHM
COc1ccc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1	ZINC000012348139	568496054	/nfs/dbraw/zinc/49/60/54/568496054.db2.gz	CARDGKGCSNEBJR-FQEVSTJZSA-N	-1	3	417.465	3.747	50	30		HHEAHM
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1[O-]	ZINC000002855493	568510982	/nfs/dbraw/zinc/51/09/82/568510982.db2.gz	BOACGOSHVOQISW-UHFFFAOYSA-N	-1	3	410.499	3.966	50	30		HHEAHM
COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1	ZINC000012409123	568712438	/nfs/dbraw/zinc/71/24/38/568712438.db2.gz	IVVCTVIXEQIJBU-JEOXALJRSA-N	-1	3	408.414	3.659	50	30		HHEAHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)cc1OC	ZINC000000858534	568713361	/nfs/dbraw/zinc/71/33/61/568713361.db2.gz	NFJXJRUHLVFUQS-UHFFFAOYSA-N	-1	3	401.513	3.643	50	30		HHEAHM
COc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	ZINC000005800101	568735325	/nfs/dbraw/zinc/73/53/25/568735325.db2.gz	KEJWGXSDJXLWTE-NRFANRHFSA-N	-1	3	416.433	3.882	50	30		HHEAHM
N#Cc1cccc(NC(=O)CN2CCc3[n-]c4c(F)c(Cl)ccc4c(=O)c3C2)c1	ZINC000065035019	569158622	/nfs/dbraw/zinc/15/86/22/569158622.db2.gz	LQUGJRHBLGZQEB-UHFFFAOYSA-N	-1	3	410.836	3.601	50	30		HHEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1	ZINC000008278091	569389699	/nfs/dbraw/zinc/38/96/99/569389699.db2.gz	QPJRMOWDRSVUAS-UHFFFAOYSA-N	-1	3	417.494	3.811	50	30		HHEAHM
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc1	ZINC000002403732	569395798	/nfs/dbraw/zinc/39/57/98/569395798.db2.gz	UKJRMADIIIWRNS-SFQUDFHCSA-N	-1	3	412.492	3.503	50	30		HHEAHM
CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1[O-]	ZINC000008672953	571100338	/nfs/dbraw/zinc/10/03/38/571100338.db2.gz	PMRCEBXULLEFEN-ZVBGSRNCSA-N	-1	3	419.279	3.721	50	30		HHEAHM