smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccn(-c4cccc([N+](=O)[O-])c4)c3)C2=O)cc1	ZINC000002233220	132249602	/nfs/dbraw/zinc/24/96/02/132249602.db2.gz	YVYCLBIFUAIQKG-YBFXNURJSA-N	0	2	432.392	3.901	50	10		IHCALN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(N2CCCC2)o1	ZINC000009164775	132307380	/nfs/dbraw/zinc/30/73/80/132307380.db2.gz	PYCNWSIXOUYYTH-PTNGSMBKSA-N	0	2	430.258	3.513	50	10		IHCALN
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	ZINC000013548932	132349563	/nfs/dbraw/zinc/34/95/63/132349563.db2.gz	DWOZRMBMNDHQPO-VCHYOVAHSA-N	0	2	448.366	3.588	50	10		IHCALN
Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000013660677	132352656	/nfs/dbraw/zinc/35/26/56/132352656.db2.gz	YOJBIXLULCOFGX-QNGOZBTKSA-N	0	2	433.439	3.681	50	10		IHCALN
CCCC(=O)N[C@@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000001156413	556574088	/nfs/dbraw/zinc/57/40/88/556574088.db2.gz	CYRJRORWILRHNR-FQEVSTJZSA-N	0	2	425.441	3.959	50	10		IHCALN
CCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc([N+](=O)[O-])ccc3O)N2C1=O	ZINC000096179452	557182574	/nfs/dbraw/zinc/18/25/74/557182574.db2.gz	ARYCFAVIZVGUAH-GHTZIAJQSA-N	0	2	434.452	3.860	50	10		IHCALN
CCCCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc([N+](=O)[O-])ccc3O)N2C1=O	ZINC000096179450	557182598	/nfs/dbraw/zinc/18/25/98/557182598.db2.gz	ARYCFAVIZVGUAH-RXVVDRJESA-N	0	2	434.452	3.860	50	10		IHCALN
O=C1C(=Cc2ccccc2)SC(=S)N1c1cc(O)n(-c2ccc(Cl)cc2)c1O	ZINC000024102684	557396003	/nfs/dbraw/zinc/39/60/03/557396003.db2.gz	GHUPLHUOXWKGDG-HEUOVEHFSA-N	0	2	428.922	3.873	50	10		IHCALN
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCOCC2)c1[O-]	ZINC000019720365	563022855	/nfs/dbraw/zinc/02/28/55/563022855.db2.gz	WCLDTQVHHGOWAP-UHFFFAOYSA-N	0	2	433.508	3.755	50	10		IHCALN
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2cccc(O)c2)CC(=O)O1	ZINC000096115801	569383459	/nfs/dbraw/zinc/38/34/59/569383459.db2.gz	VYPGEEBTYHQYIS-CQSZACIVSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000038160480	569462237	/nfs/dbraw/zinc/46/22/37/569462237.db2.gz	OCXZCRDGFCNDFI-ZSOIEALJSA-N	0	2	425.397	3.823	50	10		IHCALN
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)c1	ZINC000009371074	132314551	/nfs/dbraw/zinc/31/45/51/132314551.db2.gz	DIKNYWGELXXADR-MTJSOVHGSA-N	0	2	430.464	3.554	50	10		IHCALN
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000013553113	132349819	/nfs/dbraw/zinc/34/98/19/132349819.db2.gz	OJZBUACOFMVPBE-KEBDBYFISA-N	0	2	448.410	3.808	50	10		IHCALN
CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	ZINC000001211767	535486217	/nfs/dbraw/zinc/48/62/17/535486217.db2.gz	KQEAJUKUCDOIEK-RVDMUPIBSA-N	0	2	429.270	3.823	50	10		IHCALN
COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1ccco1	ZINC000001125829	555640520	/nfs/dbraw/zinc/64/05/20/555640520.db2.gz	CAJBQDNAZSTUCQ-WJDWOHSUSA-N	0	2	438.823	3.622	50	10		IHCALN
CCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000006146594	556078270	/nfs/dbraw/zinc/07/82/70/556078270.db2.gz	FIYPDQWKRCVHIC-HXUWFJFHSA-N	0	2	425.441	3.872	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)cc1	ZINC000009311154	556279231	/nfs/dbraw/zinc/27/92/31/556279231.db2.gz	UMGTUXMQFMDRBY-BKUYFWCQSA-N	0	2	430.464	3.554	50	10		IHCALN
O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000013898441	556330541	/nfs/dbraw/zinc/33/05/41/556330541.db2.gz	MRAXFUCXCUEQQV-UYRXBGFRSA-N	0	2	433.395	3.774	50	10		IHCALN
O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1F	ZINC000015837401	556556016	/nfs/dbraw/zinc/55/60/16/556556016.db2.gz	JKOBDRMKMTVJRA-CPNJWEJPSA-N	0	2	432.407	3.777	50	10		IHCALN
Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3c([O-])c(Cl)cc(Cl)c3O)CC2)cc1	ZINC000032909250	556572713	/nfs/dbraw/zinc/57/27/13/556572713.db2.gz	JVICEQAQWYTKER-UHFFFAOYSA-N	0	2	445.368	3.610	50	10		IHCALN
Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3c([O-])c(Cl)cc(Cl)c3O)CC2)cc1	ZINC000032909250	556572718	/nfs/dbraw/zinc/57/27/18/556572718.db2.gz	JVICEQAQWYTKER-UHFFFAOYSA-N	0	2	445.368	3.610	50	10		IHCALN
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br	ZINC000015745871	557463783	/nfs/dbraw/zinc/46/37/83/557463783.db2.gz	PILMFFOODRPNRV-XNTDXEJSSA-N	0	2	429.270	3.823	50	10		IHCALN
CCOC(=O)c1sc(N=CC2C(=O)N(c3ccccc3)N=C2C)c(C(=O)OC)c1C	ZINC000044827043	557537522	/nfs/dbraw/zinc/53/75/22/557537522.db2.gz	HQBBRHDOFIUALZ-PTNGSMBKSA-N	0	2	427.482	3.738	50	10		IHCALN
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1O	ZINC000001085316	568657529	/nfs/dbraw/zinc/65/75/29/568657529.db2.gz	WVRNVJRZQNNLLN-RIYZIHGNSA-N	0	2	445.269	3.528	50	10		IHCALN
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccccc1)CC(=O)O2	ZINC000096222202	569387038	/nfs/dbraw/zinc/38/70/38/569387038.db2.gz	KPTDQKDZBLTDIX-ZDUSSCGKSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
O=C1C[C@@H](c2ccccc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1	ZINC000096222202	569387039	/nfs/dbraw/zinc/38/70/39/569387039.db2.gz	KPTDQKDZBLTDIX-ZDUSSCGKSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c([N+](=O)[O-])cc1OC	ZINC000001172758	132238258	/nfs/dbraw/zinc/23/82/58/132238258.db2.gz	KFGJLRSAAMBRCS-OVCLIPMQSA-N	0	2	425.397	3.736	50	10		IHCALN
Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)ccc1Br	ZINC000001211847	132239805	/nfs/dbraw/zinc/23/98/05/132239805.db2.gz	KULONLQLGGJNBJ-MDWZMJQESA-N	0	2	435.661	3.783	50	10		IHCALN
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccc(Oc2ccccc2)c1	ZINC000002970170	132259908	/nfs/dbraw/zinc/25/99/08/132259908.db2.gz	IKHDLRJALDKCKR-XDHOZWIPSA-N	0	2	428.400	3.874	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)cc1	ZINC000009404592	132314780	/nfs/dbraw/zinc/31/47/80/132314780.db2.gz	HLUMNPLHFJLPBU-GDNBJRDFSA-N	0	2	445.269	3.523	50	10		IHCALN
COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)o2)cc1	ZINC000013511388	132349073	/nfs/dbraw/zinc/34/90/73/132349073.db2.gz	CKWWCAAABKDMNQ-LDADJPATSA-N	0	2	434.379	3.539	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=CN[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1	ZINC000020790634	521035971	/nfs/dbraw/zinc/03/59/71/521035971.db2.gz	BDQOMFVODZMWHA-XYUFNABMSA-N	0	2	437.540	3.747	50	10		IHCALN
CCOc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)sc2c1	ZINC000013601915	535442223	/nfs/dbraw/zinc/44/22/23/535442223.db2.gz	VYOKDKMZVJUVOS-UVTDQMKNSA-N	0	2	442.884	3.927	50	10		IHCALN
COc1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1Br	ZINC000015659732	556541633	/nfs/dbraw/zinc/54/16/33/556541633.db2.gz	SZLQRCCJJNBPMW-WDZFZDKYSA-N	0	2	425.641	3.712	50	10		IHCALN
O=C1C(=Cc2ccccc2)SC(=S)N1c1cc(O)n(-c2ccc(Cl)cc2)c1O	ZINC000001447176	568817690	/nfs/dbraw/zinc/81/76/90/568817690.db2.gz	GHUPLHUOXWKGDG-CCAPLTMGSA-N	0	2	428.922	3.873	50	10		IHCALN
COc1cc(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1O	ZINC000027520674	569218231	/nfs/dbraw/zinc/21/82/31/569218231.db2.gz	GHWTXVDZEMMKFL-ZSOIEALJSA-N	0	2	431.242	3.978	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C2=O)cc1	ZINC000001141654	132237229	/nfs/dbraw/zinc/23/72/29/132237229.db2.gz	NQZVDBLCAOLRGZ-RCCKNPSSSA-N	0	2	435.480	3.737	50	10		IHCALN
CN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1	ZINC000004106670	132269741	/nfs/dbraw/zinc/26/97/41/132269741.db2.gz	DCZCAAKBPNRXTP-ZHZULCJRSA-N	0	2	434.883	3.863	50	10		IHCALN
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Br)cc2C)C1=O	ZINC000009311343	132313329	/nfs/dbraw/zinc/31/33/29/132313329.db2.gz	RCQCJAOWFXIVPF-PTNGSMBKSA-N	0	2	429.270	3.823	50	10		IHCALN
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000013546434	132349475	/nfs/dbraw/zinc/34/94/75/132349475.db2.gz	ZUROAIRZXKZXHE-WOJGMQOQSA-N	0	2	448.410	3.808	50	10		IHCALN
COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O	ZINC000001214893	536632447	/nfs/dbraw/zinc/63/24/47/536632447.db2.gz	HJNRQVYZTJIOHC-MHWRWJLKSA-N	0	2	429.270	3.741	50	10		IHCALN
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)ccc1O	ZINC000015769085	557463672	/nfs/dbraw/zinc/46/36/72/557463672.db2.gz	SIWFKVPIXBRIKM-IZZDOVSWSA-N	0	2	440.761	3.739	50	10		IHCALN
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(O)c(Br)c1	ZINC000016156614	557472046	/nfs/dbraw/zinc/47/20/46/557472046.db2.gz	CEQNDDDQWIVFGV-KPKJPENVSA-N	0	2	432.186	3.570	50	10		IHCALN
COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)c(C)c(C)c2O)cc1	ZINC000003620778	568751806	/nfs/dbraw/zinc/75/18/06/568751806.db2.gz	QBCJQRVURNOEIA-UHFFFAOYSA-N	0	2	447.534	3.651	50	10		IHCALN
Cc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1	ZINC000096221347	569386875	/nfs/dbraw/zinc/38/68/75/569386875.db2.gz	YMFWJLFMOFEHMW-NSHDSACASA-N	0	2	436.372	3.625	50	10	biogenic	IHCALN
Cc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1	ZINC000096221347	569386876	/nfs/dbraw/zinc/38/68/76/569386876.db2.gz	YMFWJLFMOFEHMW-NSHDSACASA-N	0	2	436.372	3.625	50	10	biogenic	IHCALN
O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12	ZINC000009424190	569533074	/nfs/dbraw/zinc/53/30/74/569533074.db2.gz	VXSXYAUQUSNESD-QPEQYQDCSA-N	0	2	428.217	3.736	50	10		IHCALN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1	ZINC000001176837	132238379	/nfs/dbraw/zinc/23/83/79/132238379.db2.gz	UAOWGGVBPRFYLU-FOWTUZBSSA-N	0	2	444.285	3.699	50	10		IHCALN
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1OC	ZINC000001206142	132239631	/nfs/dbraw/zinc/23/96/31/132239631.db2.gz	WNJFLZBKDAPGCQ-NTUHNPAUSA-N	0	2	431.788	3.772	50	10		IHCALN
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1C	ZINC000001211554	132239873	/nfs/dbraw/zinc/23/98/73/132239873.db2.gz	JLYMWRRKNZVSKF-GDNBJRDFSA-N	0	2	429.270	3.741	50	10		IHCALN
Cc1cccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	ZINC000013686948	132353502	/nfs/dbraw/zinc/35/35/02/132353502.db2.gz	WJWPMUCYGWEVSM-QNGOZBTKSA-N	0	2	433.439	3.681	50	10		IHCALN
O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2F)cc1	ZINC000015837547	557467869	/nfs/dbraw/zinc/46/78/69/557467869.db2.gz	GNUPCFPJNUYPJB-DEDYPNTBSA-N	0	2	432.407	3.777	50	10		IHCALN
O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000036091720	563090922	/nfs/dbraw/zinc/09/09/22/563090922.db2.gz	VASQJKRDMQTYOT-GDNBJRDFSA-N	0	2	449.535	3.982	50	10		IHCALN
CCOc1cc([C@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)ccc1O	ZINC000020032747	569332582	/nfs/dbraw/zinc/33/25/82/569332582.db2.gz	OBMJSXQKSFBKLY-IBGZPJMESA-N	0	2	425.441	3.815	50	10		IHCALN
Cc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1	ZINC000096221349	569386870	/nfs/dbraw/zinc/38/68/70/569386870.db2.gz	YMFWJLFMOFEHMW-LLVKDONJSA-N	0	2	436.372	3.625	50	10	biogenic	IHCALN
Cc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1	ZINC000096221349	569386871	/nfs/dbraw/zinc/38/68/71/569386871.db2.gz	YMFWJLFMOFEHMW-LLVKDONJSA-N	0	2	436.372	3.625	50	10	biogenic	IHCALN
COc1cc(C=C2C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)ccc1O	ZINC000038168090	569462246	/nfs/dbraw/zinc/46/22/46/569462246.db2.gz	UZVWFYFKOBMNOU-WDZFZDKYSA-N	0	2	432.816	3.578	50	10		IHCALN
COc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000001153915	132237620	/nfs/dbraw/zinc/23/76/20/132237620.db2.gz	XMAHVTQDZADVPM-NTEUORMPSA-N	0	2	446.213	3.873	50	10		IHCALN
CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1	ZINC000002119688	132248053	/nfs/dbraw/zinc/24/80/53/132248053.db2.gz	RIKZNSVYMMYTKW-LDADJPATSA-N	0	2	427.888	3.861	50	10		IHCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(F)cc1	ZINC000013786238	132354519	/nfs/dbraw/zinc/35/45/19/132354519.db2.gz	WMWDJEYZMBZGDE-VXLYETTFSA-N	0	2	447.422	3.833	50	10		IHCALN
COCC[NH+](CCOC)Cc1c([O-])ccc2c(O)c(-c3ccc(Cl)cc3)c(=O)oc21	ZINC000020646918	523716074	/nfs/dbraw/zinc/71/60/74/523716074.db2.gz	YTUMBWCXQQAZPJ-UHFFFAOYSA-N	0	2	433.888	3.619	50	10		IHCALN
Cc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O)cc1	ZINC000002867982	555848403	/nfs/dbraw/zinc/84/84/03/555848403.db2.gz	JUMCYIXYXWDWCY-UHFFFAOYSA-N	0	2	437.926	3.988	50	10		IHCALN
COc1ccc([C@@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1OC	ZINC000016213907	556591448	/nfs/dbraw/zinc/59/14/48/556591448.db2.gz	JQBGJAMGONLECO-LJQANCHMSA-N	0	2	425.441	3.727	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000015822814	557467587	/nfs/dbraw/zinc/46/75/87/557467587.db2.gz	SGLIJVQQNWTHKU-YRNVUSSQSA-N	0	2	431.788	3.859	50	10		IHCALN
COc1cc(Br)cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c1O	ZINC000032099381	568780633	/nfs/dbraw/zinc/78/06/33/568780633.db2.gz	NTOIZXBONWOFCA-MLPAPPSSSA-N	0	2	437.677	3.587	50	10		IHCALN
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccccc1)CC(=O)O2	ZINC000096222203	569387051	/nfs/dbraw/zinc/38/70/51/569387051.db2.gz	KPTDQKDZBLTDIX-CYBMUJFWSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
O=C1C[C@H](c2ccccc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1	ZINC000096222203	569387052	/nfs/dbraw/zinc/38/70/52/569387052.db2.gz	KPTDQKDZBLTDIX-CYBMUJFWSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
O=C1C[C@H](c2cccs2)c2c(cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096222733	569387197	/nfs/dbraw/zinc/38/71/97/569387197.db2.gz	KHWUNENUUPWPCU-SNVBAGLBSA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
O=C1C[C@H](c2cccs2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1	ZINC000096222733	569387199	/nfs/dbraw/zinc/38/71/99/569387199.db2.gz	KHWUNENUUPWPCU-SNVBAGLBSA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(CC)CC)cc3OC)C2=O)cc1	ZINC000001203802	132239672	/nfs/dbraw/zinc/23/96/72/132239672.db2.gz	FAMMZOFZBAARGY-ZHZULCJRSA-N	0	2	437.496	3.607	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1	ZINC000001203938	132239689	/nfs/dbraw/zinc/23/96/89/132239689.db2.gz	AOBLHCMYBCLMQH-OQLLNIDSSA-N	0	2	441.396	3.517	50	10		IHCALN
Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000003463436	132265773	/nfs/dbraw/zinc/26/57/73/132265773.db2.gz	NOGDLBQBZWZIAJ-UNOMPAQXSA-N	0	2	449.898	3.780	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1Cl	ZINC000017057562	556654602	/nfs/dbraw/zinc/65/46/02/556654602.db2.gz	WDCMXMUOQYCORF-QPEQYQDCSA-N	0	2	446.843	3.881	50	10		IHCALN
COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1	ZINC000034234342	556807040	/nfs/dbraw/zinc/80/70/40/556807040.db2.gz	XCJLCDKUYGSXQI-SDQBBNPISA-N	0	2	435.219	3.992	50	10		IHCALN
COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC	ZINC000033149448	556878560	/nfs/dbraw/zinc/87/85/60/556878560.db2.gz	HEANTMCCJAQCFA-ZSOIEALJSA-N	0	2	431.242	3.973	50	10		IHCALN
O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(O)c(Br)c1	ZINC000001175722	557120083	/nfs/dbraw/zinc/12/00/83/557120083.db2.gz	RYTXVGMVQZQKPF-WUXMJOGZSA-N	0	2	432.186	3.570	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O	ZINC000015836267	557467525	/nfs/dbraw/zinc/46/75/25/557467525.db2.gz	YOTOLDMPVDKGKC-AWNIVKPZSA-N	0	2	431.788	3.859	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000038163790	569462276	/nfs/dbraw/zinc/46/22/76/569462276.db2.gz	WIPCFEVCPANGHO-ZSOIEALJSA-N	0	2	425.397	3.823	50	10		IHCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1	ZINC000008990087	132299552	/nfs/dbraw/zinc/29/95/52/132299552.db2.gz	YTGJQPQLOWBTCT-BKUYFWCQSA-N	0	2	444.447	3.977	50	10		IHCALN
CCOc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=S)cc1	ZINC000009311433	132313340	/nfs/dbraw/zinc/31/33/40/132313340.db2.gz	URPVXCYQRWUFRP-QPEQYQDCSA-N	0	2	437.304	3.929	50	10		IHCALN
O=C1N=C(N2CCN(c3ccc(Cl)cc3)CC2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1	ZINC000035147823	527045119	/nfs/dbraw/zinc/04/51/19/527045119.db2.gz	HKMVRNLKLNXWRX-LDADJPATSA-N	0	2	444.900	3.746	50	10		IHCALN
COc1cc(Br)cc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c1O	ZINC000000669289	555530230	/nfs/dbraw/zinc/53/02/30/555530230.db2.gz	NTOIZXBONWOFCA-AWNIVKPZSA-N	0	2	437.677	3.587	50	10		IHCALN
Cc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)cc1	ZINC000014253376	556409847	/nfs/dbraw/zinc/40/98/47/556409847.db2.gz	ABENHAQLJMKKET-UHFFFAOYSA-N	0	2	438.477	3.875	50	10		IHCALN
COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)o2)c1	ZINC000096602262	556837789	/nfs/dbraw/zinc/83/77/89/556837789.db2.gz	VZKDMLAGSWSZCS-LFIBNONCSA-N	0	2	440.814	3.987	50	10		IHCALN
CCc1ccccc1NC(=O)CN1CC[NH+](Cc2c([O-])c(Cl)cc(Cl)c2O)CC1	ZINC000025058401	557192707	/nfs/dbraw/zinc/19/27/07/557192707.db2.gz	UZDJCXRLIKLDKD-UHFFFAOYSA-N	0	2	438.355	3.723	50	10		IHCALN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1	ZINC000015799898	557464118	/nfs/dbraw/zinc/46/41/18/557464118.db2.gz	QTYWZYNKKDRRLE-KPKJPENVSA-N	0	2	432.186	3.570	50	10		IHCALN
CC(C)C(=O)Nc1nc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2s1	ZINC000015870307	568851766	/nfs/dbraw/zinc/85/17/66/568851766.db2.gz	JDKGMFKQZFGZFE-UHFFFAOYSA-N	0	2	433.540	3.696	50	10		IHCALN
CCOc1ccc(N2C(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)NC2=S)cc1	ZINC000018010659	568894326	/nfs/dbraw/zinc/89/43/26/568894326.db2.gz	ATJHOEXCCSPXCB-UZNZLNSGSA-N	0	2	448.504	3.639	50	10		IHCALN
CC1=NN(c2ccccc2)[C@@H]([NH3+])[C@@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl	ZINC000252604175	569194283	/nfs/dbraw/zinc/19/42/83/569194283.db2.gz	FXSIKMDMTKXWOP-HZPDHXFCSA-N	0	2	428.301	3.873	50	10		IHCALN
CC1=NN(c2ccccc2)[C@H]([NH3+])[C@@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl	ZINC000252604173	569194311	/nfs/dbraw/zinc/19/43/11/569194311.db2.gz	FXSIKMDMTKXWOP-CVEARBPZSA-N	0	2	428.301	3.873	50	10		IHCALN
CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1	ZINC000001201259	132239378	/nfs/dbraw/zinc/23/93/78/132239378.db2.gz	SKZABYNDFCPDGT-RGEXLXHISA-N	0	2	430.416	3.790	50	10		IHCALN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccn1-c1ccccc1	ZINC000002979998	132259914	/nfs/dbraw/zinc/25/99/14/132259914.db2.gz	IZKRCYVUWSCHGK-AQTBWJFISA-N	0	2	436.265	3.906	50	10		IHCALN
CCCC[C@@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	ZINC000020841646	521035671	/nfs/dbraw/zinc/03/56/71/521035671.db2.gz	RVFWGDGROPPTRP-TVJQZGFISA-N	0	2	445.560	3.765	50	10		IHCALN
O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Cl)cc(Br)c1O	ZINC000016671365	556621656	/nfs/dbraw/zinc/62/16/56/556621656.db2.gz	BJFPVIQMILTMKO-SDQBBNPISA-N	0	2	428.069	3.923	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)cc1	ZINC000033039573	556731224	/nfs/dbraw/zinc/73/12/24/556731224.db2.gz	SOUBJJYRGSFSAY-QPEQYQDCSA-N	0	2	447.241	3.679	50	10		IHCALN
Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)no1	ZINC000001895811	562925292	/nfs/dbraw/zinc/92/52/92/562925292.db2.gz	OMTLPFRFCCMSFI-UHFFFAOYSA-N	0	2	448.555	3.998	50	10	aggregator	IHCALN
CCOc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1O	ZINC000001146508	568662349	/nfs/dbraw/zinc/66/23/49/568662349.db2.gz	FZDSRPKOEBQXPJ-QPEQYQDCSA-N	0	2	437.677	3.668	50	10		IHCALN
CC1=NN(c2ccccc2)[C@@H]([NH3+])[C@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl	ZINC000252604176	569194316	/nfs/dbraw/zinc/19/43/16/569194316.db2.gz	FXSIKMDMTKXWOP-JKSUJKDBSA-N	0	2	428.301	3.873	50	10		IHCALN
COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)o2)cc1	ZINC000002309350	569272199	/nfs/dbraw/zinc/27/21/99/569272199.db2.gz	ODMVCNLAZNJRCF-LFIBNONCSA-N	0	2	440.814	3.987	50	10		IHCALN
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2c3ccccc3[nH]c2C(=O)OC)C1=O	ZINC000096592599	569401936	/nfs/dbraw/zinc/40/19/36/569401936.db2.gz	HUHMZPWLQPYRRI-NTCAYCPXSA-N	0	2	433.420	3.860	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000001201635	132239429	/nfs/dbraw/zinc/23/94/29/132239429.db2.gz	ZXWDSLASBHPQHF-CPNJWEJPSA-N	0	2	432.392	3.901	50	10		IHCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1c[nH]c2ccc(Br)cc12	ZINC000002605257	132255289	/nfs/dbraw/zinc/25/52/89/132255289.db2.gz	SYGXNPLPDNIYAW-VIZOYTHASA-N	0	2	428.217	3.940	50	10		IHCALN
Cc1cc(C)c(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1	ZINC000002831611	132257408	/nfs/dbraw/zinc/25/74/08/132257408.db2.gz	XOAAXESTVUVNGO-YBEGLDIGSA-N	0	2	428.286	3.953	50	10		IHCALN
CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(O)c1	ZINC000012411678	520879570	/nfs/dbraw/zinc/87/95/70/520879570.db2.gz	IUOXVRZBHDPMIZ-LICLKQGHSA-N	0	2	447.413	3.924	50	10		IHCALN
O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl	ZINC000013532821	556512601	/nfs/dbraw/zinc/51/26/01/556512601.db2.gz	AVKVIDQMZOSMPL-RIYZIHGNSA-N	0	2	435.870	3.500	50	10		IHCALN
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)c1	ZINC000015769206	557463693	/nfs/dbraw/zinc/46/36/93/557463693.db2.gz	DIKNYWGELXXADR-CIAFOILYSA-N	0	2	430.464	3.554	50	10		IHCALN
CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Br)cc4)coc32)CC1	ZINC000020150227	569336523	/nfs/dbraw/zinc/33/65/23/569336523.db2.gz	WPKMXENBXGWCTD-UHFFFAOYSA-N	0	2	429.314	3.676	50	10		IHCALN
C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Br)cc4)coc32)CC1	ZINC000020150227	569336524	/nfs/dbraw/zinc/33/65/24/569336524.db2.gz	WPKMXENBXGWCTD-UHFFFAOYSA-N	0	2	429.314	3.676	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1	ZINC000000831353	132231408	/nfs/dbraw/zinc/23/14/08/132231408.db2.gz	VVEWNYKEGJYYCH-LFIBNONCSA-N	0	2	445.269	3.523	50	10		IHCALN
CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br	ZINC000001214163	132240071	/nfs/dbraw/zinc/24/00/71/132240071.db2.gz	PILMFFOODRPNRV-GDNBJRDFSA-N	0	2	429.270	3.823	50	10		IHCALN
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1O	ZINC000008767840	132293727	/nfs/dbraw/zinc/29/37/27/132293727.db2.gz	YFVXDIVODWQEOF-VGOFMYFVSA-N	0	2	445.269	3.651	50	10		IHCALN
O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	ZINC000009348605	132314243	/nfs/dbraw/zinc/31/42/43/132314243.db2.gz	FLKDPUOGWPHJAL-WJDWOHSUSA-N	0	2	448.366	3.588	50	10		IHCALN
CCc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1	ZINC000022215846	523873293	/nfs/dbraw/zinc/87/32/93/523873293.db2.gz	HTJMOHHCMQTVLL-RQZCQDPDSA-N	0	2	443.506	3.703	50	10		IHCALN
COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000002968510	536633315	/nfs/dbraw/zinc/63/33/15/536633315.db2.gz	FILLFOMEEHPILK-RIYZIHGNSA-N	0	2	446.213	3.873	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(O)cc4)c3C)C2=O)cc1	ZINC000008968713	536656840	/nfs/dbraw/zinc/65/68/40/536656840.db2.gz	IYIQCGXCTNUGLB-BKUYFWCQSA-N	0	2	431.448	3.679	50	10		IHCALN
CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000013496596	556509140	/nfs/dbraw/zinc/50/91/40/556509140.db2.gz	FPDSCGVJPYCFHD-AQTBWJFISA-N	0	2	439.522	3.662	50	10		IHCALN
CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(O)c1	ZINC000000706532	557140384	/nfs/dbraw/zinc/14/03/84/557140384.db2.gz	IUOXVRZBHDPMIZ-YVLHZVERSA-N	0	2	447.413	3.924	50	10		IHCALN
COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)cc1	ZINC000020393966	563024755	/nfs/dbraw/zinc/02/47/55/563024755.db2.gz	AICSDJFDILYFFN-UHFFFAOYSA-N	0	2	448.441	3.940	50	10		IHCALN
COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)cc1	ZINC000020393966	563024756	/nfs/dbraw/zinc/02/47/56/563024756.db2.gz	AICSDJFDILYFFN-UHFFFAOYSA-N	0	2	448.441	3.940	50	10		IHCALN
COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[nH]2)c([N+](=O)[O-])c1	ZINC000089434984	568924821	/nfs/dbraw/zinc/92/48/21/568924821.db2.gz	BPQBSIFXDMEZOJ-UHFFFAOYSA-N	0	2	435.845	3.617	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000015837841	568928273	/nfs/dbraw/zinc/92/82/73/568928273.db2.gz	OCXZCRDGFCNDFI-RIYZIHGNSA-N	0	2	425.397	3.823	50	10		IHCALN
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccc(O)cc2)CC(=O)O1	ZINC000096114889	569383021	/nfs/dbraw/zinc/38/30/21/569383021.db2.gz	YFCGIFCOYFWNDZ-CQSZACIVSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
COC(=O)C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc3c21	ZINC000096115676	569383254	/nfs/dbraw/zinc/38/32/54/569383254.db2.gz	KOVAYCPGHJYPEG-ZDUSSCGKSA-N	0	2	447.399	3.773	50	10	biogenic	IHCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Br)c3)C2=O)cc1	ZINC000001215181	132240117	/nfs/dbraw/zinc/24/01/17/132240117.db2.gz	ZFUWDBVVCMAAJR-WUXMJOGZSA-N	0	2	435.661	3.783	50	10		IHCALN
COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000014010788	536633418	/nfs/dbraw/zinc/63/34/18/536633418.db2.gz	BYQZIGPBUYSORS-ZROIWOOFSA-N	0	2	435.661	3.778	50	10		IHCALN
O=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O	ZINC000001131364	555644805	/nfs/dbraw/zinc/64/48/05/555644805.db2.gz	CTFQRIJYJLCGSB-HEUOVEHFSA-N	0	2	428.922	3.873	50	10		IHCALN
CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc([N+](=O)[O-])ccc3O)N2C1=O	ZINC000096179451	557182579	/nfs/dbraw/zinc/18/25/79/557182579.db2.gz	ARYCFAVIZVGUAH-NQIIRXRSSA-N	0	2	434.452	3.860	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000015836149	557467614	/nfs/dbraw/zinc/46/76/14/557467614.db2.gz	ONGGHPPYMVCSJM-AWNIVKPZSA-N	0	2	431.788	3.859	50	10		IHCALN
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1O	ZINC000015837472	557467966	/nfs/dbraw/zinc/46/79/66/557467966.db2.gz	MKICUHJJUNSXBN-DEDYPNTBSA-N	0	2	444.443	3.646	50	10		IHCALN
CCOC(=O)c1c(C)c(C(=O)OC)sc1N=CC1C(=O)N(c2ccccc2)N=C1C	ZINC000044827037	557537383	/nfs/dbraw/zinc/53/73/83/557537383.db2.gz	BVEXAWBRMLXWMC-PTNGSMBKSA-N	0	2	427.482	3.738	50	10		IHCALN
Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)no1	ZINC000044827124	557537457	/nfs/dbraw/zinc/53/74/57/557537457.db2.gz	VVQOVNYOLQFMIU-CPNJWEJPSA-N	0	2	437.481	3.502	50	10		IHCALN
CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2s1	ZINC000015870385	568851542	/nfs/dbraw/zinc/85/15/42/568851542.db2.gz	SYPMXIRZCPMRER-UHFFFAOYSA-N	0	2	433.540	3.840	50	10		IHCALN
COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1O	ZINC000027501202	569216576	/nfs/dbraw/zinc/21/65/76/569216576.db2.gz	RLTYJNBTKLCFFM-XGICHPGQSA-N	0	2	437.677	3.587	50	10		IHCALN
COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CC[NH+](C)CC3)c2oc1C(F)(F)F	ZINC000019790367	569329271	/nfs/dbraw/zinc/32/92/71/569329271.db2.gz	JIPZEFKYKRLIMW-UHFFFAOYSA-N	0	2	448.441	3.940	50	10	biogenic	IHCALN
COc1ccccc1-c1c(=O)c2ccc([O-])c(C[NH+]3CCN(C)CC3)c2oc1C(F)(F)F	ZINC000019790367	569329272	/nfs/dbraw/zinc/32/92/72/569329272.db2.gz	JIPZEFKYKRLIMW-UHFFFAOYSA-N	0	2	448.441	3.940	50	10	biogenic	IHCALN
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccc(O)cc2)CC(=O)O1	ZINC000096114888	569383031	/nfs/dbraw/zinc/38/30/31/569383031.db2.gz	YFCGIFCOYFWNDZ-AWEZNQCLSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2ccc(O)c(Cl)c2)C1=O	ZINC000001179129	132238622	/nfs/dbraw/zinc/23/86/22/132238622.db2.gz	CWIPKUZPYAQDJU-KPKJPENVSA-N	0	2	435.661	3.783	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1	ZINC000004509466	132272161	/nfs/dbraw/zinc/27/21/61/132272161.db2.gz	VVEWNYKEGJYYCH-WJDWOHSUSA-N	0	2	445.269	3.523	50	10		IHCALN
O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000035984028	526706566	/nfs/dbraw/zinc/70/65/66/526706566.db2.gz	LARGCCICCRRFQG-CHHVJCJISA-N	0	2	449.897	3.794	50	10		IHCALN
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCN(C)CC2)c1[O-]	ZINC000019833661	556927499	/nfs/dbraw/zinc/92/74/99/556927499.db2.gz	OQWZWMPTTGJXDQ-UHFFFAOYSA-N	0	2	446.551	3.671	50	10	biogenic	IHCALN
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CC[NH+](C)CC2)c1[O-]	ZINC000019833661	556927504	/nfs/dbraw/zinc/92/75/04/556927504.db2.gz	OQWZWMPTTGJXDQ-UHFFFAOYSA-N	0	2	446.551	3.671	50	10	biogenic	IHCALN
COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1	ZINC000003620730	562936837	/nfs/dbraw/zinc/93/68/37/562936837.db2.gz	IKFYYRYGCDTPSU-UHFFFAOYSA-N	0	2	447.534	3.651	50	10	aggregator	IHCALN
COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nsnc21	ZINC000019080074	568640914	/nfs/dbraw/zinc/64/09/14/568640914.db2.gz	QANCCUWIKLORPV-UHFFFAOYSA-N	0	2	433.433	3.536	50	10		IHCALN
O=c1c(Oc2ccccc2Br)coc2c1ccc([O-])c2C[NH+]1CCOCC1	ZINC000019790362	569329248	/nfs/dbraw/zinc/32/92/48/569329248.db2.gz	MVCQHSVFKJTIHG-UHFFFAOYSA-N	0	2	432.270	3.886	50	10		IHCALN
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1	ZINC000001182299	132238858	/nfs/dbraw/zinc/23/88/58/132238858.db2.gz	TXBRGDQAWKETAB-QGOAFFKASA-N	0	2	436.265	3.906	50	10		IHCALN
CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(OC)cc3)C2=O)c1	ZINC000009108839	132303081	/nfs/dbraw/zinc/30/30/81/132303081.db2.gz	ZHTTYPMVXPJXPC-RCCKNPSSSA-N	0	2	431.448	3.551	50	10		IHCALN
CN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1Br	ZINC000022108433	522131054	/nfs/dbraw/zinc/13/10/54/522131054.db2.gz	GWAOFKBEWMJXJG-GHXNOFRVSA-N	0	2	438.684	3.769	50	10		IHCALN
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O	ZINC000001200843	555678525	/nfs/dbraw/zinc/67/85/25/555678525.db2.gz	CLUDLWKUPGMCKZ-RIYZIHGNSA-N	0	2	445.269	3.528	50	10		IHCALN
CCN(CC)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(OCc2ccccc2)c1	ZINC000033470850	556564611	/nfs/dbraw/zinc/56/46/11/556564611.db2.gz	DMJULMYGTSQPOC-ACCUITESSA-N	0	2	436.468	3.979	50	10		IHCALN
CCOc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1	ZINC000018067240	557234952	/nfs/dbraw/zinc/23/49/52/557234952.db2.gz	QFXBAYYIAXJKHF-UVTDQMKNSA-N	0	2	442.884	3.927	50	10		IHCALN
Cc1oc2c(ccc([O-])c2C[NH+]2CCN(c3cnccn3)CC2)c(=O)c1-c1ccccc1	ZINC000026664534	557246181	/nfs/dbraw/zinc/24/61/81/557246181.db2.gz	CPMBGAHDDRLOBM-UHFFFAOYSA-N	0	2	428.492	3.586	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1Cl	ZINC000008767448	569474844	/nfs/dbraw/zinc/47/48/44/569474844.db2.gz	ZWJYTTJXBYQGHW-JXMROGBWSA-N	0	2	425.622	3.575	50	10		IHCALN
O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000008819238	569477067	/nfs/dbraw/zinc/47/70/67/569477067.db2.gz	ZIOZGJCOKWVRCY-SXGWCWSVSA-N	0	2	447.469	3.670	50	10		IHCALN
O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)cc1	ZINC000001175547	132238425	/nfs/dbraw/zinc/23/84/25/132238425.db2.gz	ZERXGCGSBBSMIM-FYJGNVAPSA-N	0	2	432.407	3.777	50	10		IHCALN
COc1ccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1Br	ZINC000022027695	523408622	/nfs/dbraw/zinc/40/86/22/523408622.db2.gz	FYBYWAMHZPDVFE-QPEQYQDCSA-N	0	2	441.203	3.938	50	10		IHCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1Cl	ZINC000015012808	556483814	/nfs/dbraw/zinc/48/38/14/556483814.db2.gz	JXQMVJNXFCHEIT-SDQBBNPISA-N	0	2	435.661	3.783	50	10		IHCALN
Cc1ccccc1OCCn1cccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	ZINC000017196831	557039829	/nfs/dbraw/zinc/03/98/29/557039829.db2.gz	UPFODPUXMHHFJO-HMMYKYKNSA-N	0	2	433.439	3.885	50	10		IHCALN
CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000103884156	557442578	/nfs/dbraw/zinc/44/25/78/557442578.db2.gz	XMHKKFWTNOYJCC-SXGWCWSVSA-N	0	2	446.217	3.984	50	10		IHCALN
COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-]	ZINC000015723305	557463447	/nfs/dbraw/zinc/46/34/47/557463447.db2.gz	OQDOWSWZSSFHFA-NTUHNPAUSA-N	0	2	446.213	3.873	50	10		IHCALN
O=C1C[C@H](c2ccsc2)c2c(cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096222115	569387083	/nfs/dbraw/zinc/38/70/83/569387083.db2.gz	BYAYTWXBBMMPSX-LLVKDONJSA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
O=C1C[C@H](c2ccsc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1	ZINC000096222115	569387084	/nfs/dbraw/zinc/38/70/84/569387084.db2.gz	BYAYTWXBBMMPSX-LLVKDONJSA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
Cc1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1O	ZINC000002503802	569406071	/nfs/dbraw/zinc/40/60/71/569406071.db2.gz	FKKUDFSUZXCLJK-UHFFFAOYSA-N	0	2	437.926	3.988	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)cc1	ZINC000008995104	569495624	/nfs/dbraw/zinc/49/56/24/569495624.db2.gz	MEJTZRSTFHVSQT-YKRMCXMESA-N	0	2	435.484	3.519	50	10		IHCALN
COc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1	ZINC000001203083	132239415	/nfs/dbraw/zinc/23/94/15/132239415.db2.gz	ZUGPTMVXWQXDAH-BOPFTXTBSA-N	0	2	433.376	3.530	50	10		IHCALN
COc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)o2)c([N+](=O)[O-])c1	ZINC000013570537	132350753	/nfs/dbraw/zinc/35/07/53/132350753.db2.gz	HGOGYWAEMZQSRU-WOJGMQOQSA-N	0	2	447.403	3.838	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1C	ZINC000001132945	523416467	/nfs/dbraw/zinc/41/64/67/523416467.db2.gz	CDQCRRYTRSDHJC-FMIVXFBMSA-N	0	2	435.263	3.985	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Br	ZINC000001213605	536597673	/nfs/dbraw/zinc/59/76/73/536597673.db2.gz	YSXBGXXMEIHQED-DHZHZOJOSA-N	0	2	435.661	3.778	50	10		IHCALN
O=S(=O)(Nc1cc(Cl)c(O)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1	ZINC000002996799	555876328	/nfs/dbraw/zinc/87/63/28/555876328.db2.gz	MHPSHWUYGWRDOU-UHFFFAOYSA-N	0	2	438.914	3.647	50	10		IHCALN
CN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)CC1	ZINC000020392562	557012663	/nfs/dbraw/zinc/01/26/63/557012663.db2.gz	LKCQMPARHYYBQV-UHFFFAOYSA-N	0	2	445.313	3.801	50	10		IHCALN
C[NH+]1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)CC1	ZINC000020392562	557012665	/nfs/dbraw/zinc/01/26/65/557012665.db2.gz	LKCQMPARHYYBQV-UHFFFAOYSA-N	0	2	445.313	3.801	50	10		IHCALN
COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)o2)cc1	ZINC000033352707	557334153	/nfs/dbraw/zinc/33/41/53/557334153.db2.gz	ODMVCNLAZNJRCF-WJDWOHSUSA-N	0	2	440.814	3.987	50	10		IHCALN
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)c1	ZINC000016269097	568875422	/nfs/dbraw/zinc/87/54/22/568875422.db2.gz	ITTNUDIALFRMGE-MHWRWJLKSA-N	0	2	442.313	3.798	50	10		IHCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Br)c3)C2=O)cc1	ZINC000009311445	132313467	/nfs/dbraw/zinc/31/34/67/132313467.db2.gz	ZFUWDBVVCMAAJR-SDQBBNPISA-N	0	2	435.661	3.783	50	10		IHCALN
COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000001189712	536633784	/nfs/dbraw/zinc/63/37/84/536633784.db2.gz	BYQZIGPBUYSORS-NTEUORMPSA-N	0	2	435.661	3.778	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1	ZINC000001201401	536658046	/nfs/dbraw/zinc/65/80/46/536658046.db2.gz	WDMNURSGKDEVMR-LDADJPATSA-N	0	2	433.376	3.734	50	10		IHCALN
COc1ccc(-c2csc(NS(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)n2)cc1	ZINC000011615681	557212061	/nfs/dbraw/zinc/21/20/61/557212061.db2.gz	GNVVODAJAMHNCK-UHFFFAOYSA-N	0	2	433.511	3.587	50	10		IHCALN
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)c1	ZINC000015823054	557467545	/nfs/dbraw/zinc/46/75/45/557467545.db2.gz	FVXKEZZOPROEMR-PXLXIMEGSA-N	0	2	428.444	3.941	50	10		IHCALN
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000001183390	568788306	/nfs/dbraw/zinc/78/83/06/568788306.db2.gz	MRAXFUCXCUEQQV-CPNJWEJPSA-N	0	2	433.395	3.774	50	10		IHCALN
CCOC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000095471054	569371897	/nfs/dbraw/zinc/37/18/97/569371897.db2.gz	MHHMPTWBKFKKAR-GDNBJRDFSA-N	0	2	448.262	3.749	50	10		IHCALN
COC(=O)C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc3c21	ZINC000096115675	569383336	/nfs/dbraw/zinc/38/33/36/569383336.db2.gz	KOVAYCPGHJYPEG-CYBMUJFWSA-N	0	2	447.399	3.773	50	10	biogenic	IHCALN
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)NN(c2ccc(Cl)cc2)C1=O	ZINC000028632270	569415844	/nfs/dbraw/zinc/41/58/44/569415844.db2.gz	JNYGQUFAAFOPBY-LICLKQGHSA-N	0	2	429.263	3.655	50	10		IHCALN
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc(-c2ccc(OC)cc2)cs1	ZINC000028248788	569584553	/nfs/dbraw/zinc/58/45/53/569584553.db2.gz	AAYQCDOZFJIVHF-UHFFFAOYSA-N	0	2	447.538	3.977	50	10		IHCALN
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br	ZINC000014011072	132355760	/nfs/dbraw/zinc/35/57/60/132355760.db2.gz	RRAGYJJTGWHSMF-DHDCSXOGSA-N	0	2	429.270	3.741	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1	ZINC000008771648	536657944	/nfs/dbraw/zinc/65/79/44/536657944.db2.gz	PRQNUTHGHXRDDV-LDADJPATSA-N	0	2	433.376	3.734	50	10		IHCALN
CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000100507522	557263091	/nfs/dbraw/zinc/26/30/91/557263091.db2.gz	XMHKKFWTNOYJCC-CXUHLZMHSA-N	0	2	446.217	3.984	50	10		IHCALN
CCCC[C@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	ZINC000102412782	557321658	/nfs/dbraw/zinc/32/16/58/557321658.db2.gz	RVFWGDGROPPTRP-SAGAUJLNSA-N	0	2	445.560	3.765	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000015822822	557467573	/nfs/dbraw/zinc/46/75/73/557467573.db2.gz	YVILGMXFOTWHFY-OQLLNIDSSA-N	0	2	441.396	3.605	50	10		IHCALN
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CC=Cc1ccco1	ZINC000015798905	568839369	/nfs/dbraw/zinc/83/93/69/568839369.db2.gz	BMYZJMGCJQZQDR-NQDFZQDQSA-N	0	2	434.189	3.947	50	10		IHCALN
CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1	ZINC000036109417	568953758	/nfs/dbraw/zinc/95/37/58/568953758.db2.gz	HTJMOHHCMQTVLL-MFOYZWKCSA-N	0	2	443.506	3.703	50	10		IHCALN
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1	ZINC000001173471	132238461	/nfs/dbraw/zinc/23/84/61/132238461.db2.gz	CXSFAYVKKJMVRS-MHWRWJLKSA-N	0	2	436.807	3.995	50	10		IHCALN
O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cccs1	ZINC000012525864	527250688	/nfs/dbraw/zinc/25/06/88/527250688.db2.gz	MRWRUUZNPKTCPK-UHFFFAOYSA-N	0	2	430.479	3.628	50	10		IHCALN
CCCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000006146591	556078229	/nfs/dbraw/zinc/07/82/29/556078229.db2.gz	FIYPDQWKRCVHIC-FQEVSTJZSA-N	0	2	425.441	3.872	50	10		IHCALN
Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(O)c([N+](=O)[O-])c3)C2=O)ccc1Br	ZINC000015745779	556547922	/nfs/dbraw/zinc/54/79/22/556547922.db2.gz	IQHPJAWLSRBWKT-KPKJPENVSA-N	0	2	446.213	3.878	50	10		IHCALN
COC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl	ZINC000016194061	556589314	/nfs/dbraw/zinc/58/93/14/556589314.db2.gz	QYOQVLIRLQGMAP-BOPFTXTBSA-N	0	2	440.814	3.987	50	10		IHCALN
COc1ccc([C@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1OC	ZINC000016213910	556591453	/nfs/dbraw/zinc/59/14/53/556591453.db2.gz	JQBGJAMGONLECO-IBGZPJMESA-N	0	2	425.441	3.727	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)c1	ZINC000016282165	556596768	/nfs/dbraw/zinc/59/67/68/556596768.db2.gz	BBYZAOLLVHHGDN-MHWRWJLKSA-N	0	2	429.270	3.741	50	10		IHCALN
COc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3nsnc32)c1	ZINC000033048041	556743400	/nfs/dbraw/zinc/74/34/00/556743400.db2.gz	CTPXPJWRFKQSOO-UHFFFAOYSA-N	0	2	440.506	3.753	50	10		IHCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1	ZINC000008829808	557124760	/nfs/dbraw/zinc/12/47/60/557124760.db2.gz	DONUNJOIFXVPPU-AQTBWJFISA-N	0	2	432.457	3.942	50	10		IHCALN
O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000027530578	557263758	/nfs/dbraw/zinc/26/37/58/557263758.db2.gz	ZIOZGJCOKWVRCY-CXUHLZMHSA-N	0	2	447.469	3.670	50	10		IHCALN
COc1cc(/C=C2/SC(=S)N(CCCCCOC(=O)O)C2=O)cc(OC)c1OC	ZINC000033710096	557349853	/nfs/dbraw/zinc/34/98/53/557349853.db2.gz	LQDWUFWSRMUWPX-RVDMUPIBSA-N	0	2	441.527	3.779	50	10		IHCALN
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000036352110	569083669	/nfs/dbraw/zinc/08/36/69/569083669.db2.gz	LNJXTUWEFAGQOI-XNTDXEJSSA-N	0	2	433.467	3.514	50	10		IHCALN
COc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1	ZINC000002236500	569212402	/nfs/dbraw/zinc/21/24/02/569212402.db2.gz	NMOFCIWDYOVBCX-BKUYFWCQSA-N	0	2	433.439	3.908	50	10		IHCALN
CN(C)c1ccc(CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1	ZINC000032453378	569461765	/nfs/dbraw/zinc/46/17/65/569461765.db2.gz	RRKSNRSPUXFNDR-UHFFFAOYSA-N	0	2	443.594	3.816	50	10		IHCALN
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2	ZINC000001184696	132238833	/nfs/dbraw/zinc/23/88/33/132238833.db2.gz	YBQFIGROMWRCIC-VXLYETTFSA-N	0	2	447.422	3.628	50	10		IHCALN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(N2CCCCC2)o1	ZINC000008914054	132297977	/nfs/dbraw/zinc/29/79/77/132297977.db2.gz	QZAVMLLNNNQVPK-VBKFSLOCSA-N	0	2	444.285	3.903	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000009892568	536597975	/nfs/dbraw/zinc/59/79/75/536597975.db2.gz	ZBTSTOHYPYUKNZ-MDWZMJQESA-N	0	2	435.661	3.778	50	10		IHCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCCOc1ccccc1	ZINC000017197081	556672893	/nfs/dbraw/zinc/67/28/93/556672893.db2.gz	GRKBEFRKLRSBAS-PGMHBOJBSA-N	0	2	433.439	3.967	50	10		IHCALN
CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000100497939	557262306	/nfs/dbraw/zinc/26/23/06/557262306.db2.gz	FPDSCGVJPYCFHD-QGOAFFKASA-N	0	2	439.522	3.662	50	10		IHCALN
CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000100507526	557411742	/nfs/dbraw/zinc/41/17/42/557411742.db2.gz	SVPLPOFICXSJLB-NTEUORMPSA-N	0	2	446.217	3.984	50	10		IHCALN
CCC(=O)Nc1nc2c(cc(NS(=O)(=O)c3cccc4nsnc43)cc2C)s1	ZINC000015863382	568849211	/nfs/dbraw/zinc/84/92/11/568849211.db2.gz	QWCSVOCCZFMCSY-UHFFFAOYSA-N	0	2	433.540	3.759	50	10		IHCALN
COCC[NH+](Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000524731628	569126675	/nfs/dbraw/zinc/12/66/75/569126675.db2.gz	FJEZVXIIWNTRHV-FDDCHVKYSA-N	0	2	440.584	3.700	50	10	biogenic	IHCALN
COCC[NH+](Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000524731628	569126676	/nfs/dbraw/zinc/12/66/76/569126676.db2.gz	FJEZVXIIWNTRHV-FDDCHVKYSA-N	0	2	440.584	3.700	50	10	biogenic	IHCALN
Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1	ZINC000095470934	569371908	/nfs/dbraw/zinc/37/19/08/569371908.db2.gz	RJHFGANUCJIWPF-ZHZULCJRSA-N	0	2	426.542	3.790	50	10		IHCALN
O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1	ZINC000009730793	569564520	/nfs/dbraw/zinc/56/45/20/569564520.db2.gz	FNZKESUWXSDPCX-ZROIWOOFSA-N	0	2	449.560	3.693	50	10		IHCALN
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1	ZINC000001174487	132238446	/nfs/dbraw/zinc/23/84/46/132238446.db2.gz	QMDWAELFPZXJJX-LICLKQGHSA-N	0	2	435.823	3.526	50	10		IHCALN
CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2cccc(C)c2)C1=O	ZINC000001202960	132239431	/nfs/dbraw/zinc/23/94/31/132239431.db2.gz	KPZRVXFNZFNODX-WJDWOHSUSA-N	0	2	429.270	3.823	50	10		IHCALN
O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000035984019	526475136	/nfs/dbraw/zinc/47/51/36/526475136.db2.gz	OMSAUNOCRSMHCC-SXGWCWSVSA-N	0	2	447.469	3.670	50	10		IHCALN
CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1	ZINC000013686520	536021356	/nfs/dbraw/zinc/02/13/56/536021356.db2.gz	MUQKEKLFCIYMFW-DZBQEORWSA-N	0	2	438.480	3.892	50	10		IHCALN
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)cc1	ZINC000001153039	536184108	/nfs/dbraw/zinc/18/41/08/536184108.db2.gz	FYEUEDAXRHOCNU-LFIBNONCSA-N	0	2	429.270	3.687	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br	ZINC000001207700	536597606	/nfs/dbraw/zinc/59/76/06/536597606.db2.gz	RRAGYJJTGWHSMF-OQLLNIDSSA-N	0	2	429.270	3.741	50	10		IHCALN
O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000036384014	556597865	/nfs/dbraw/zinc/59/78/65/556597865.db2.gz	VASQJKRDMQTYOT-XNTDXEJSSA-N	0	2	449.535	3.982	50	10		IHCALN
O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1)c1ccc(F)cc1	ZINC000023043396	557059460	/nfs/dbraw/zinc/05/94/60/557059460.db2.gz	UGCRVRBVZMMHOK-UHFFFAOYSA-N	0	2	442.440	3.706	50	10		IHCALN
COc1cccc(-c2csc(NS(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)n2)c1	ZINC000011615633	557211514	/nfs/dbraw/zinc/21/15/14/557211514.db2.gz	XPBUFKKCYZXOLX-UHFFFAOYSA-N	0	2	433.511	3.587	50	10		IHCALN
CC1=NN(c2ccc(I)cc2)C(=O)C1C=Nc1ccccc1[N+](=O)[O-]	ZINC000101346768	557279756	/nfs/dbraw/zinc/27/97/56/557279756.db2.gz	PZFXJPIPYGYKDN-UVTDQMKNSA-N	0	2	448.220	3.918	50	10		IHCALN
COc1ccc(-c2nnc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)s2)cc1	ZINC000100342080	557400535	/nfs/dbraw/zinc/40/05/35/557400535.db2.gz	SOAFPPHTSNAKBH-LFIBNONCSA-N	0	2	435.465	3.941	50	10		IHCALN
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2cccc(O)c2)CC(=O)O1	ZINC000096115800	569383515	/nfs/dbraw/zinc/38/35/15/569383515.db2.gz	VYPGEEBTYHQYIS-AWEZNQCLSA-N	0	2	432.384	3.723	50	10	biogenic	IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1	ZINC000009891820	569572920	/nfs/dbraw/zinc/57/29/20/569572920.db2.gz	WDMNURSGKDEVMR-PDGQHHTCSA-N	0	2	433.376	3.530	50	10		IHCALN
COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O	ZINC000001186531	132238860	/nfs/dbraw/zinc/23/88/60/132238860.db2.gz	LUOROFAVOJQPPA-RIYZIHGNSA-N	0	2	435.661	3.778	50	10		IHCALN
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1	ZINC000002970173	132259994	/nfs/dbraw/zinc/25/99/94/132259994.db2.gz	IKHDLRJALDKCKR-UNOMPAQXSA-N	0	2	428.400	3.874	50	10		IHCALN
O=C(NN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl	ZINC000036020642	526842467	/nfs/dbraw/zinc/84/24/67/526842467.db2.gz	AVKVIDQMZOSMPL-ZSOIEALJSA-N	0	2	435.870	3.500	50	10		IHCALN
CCCC(=O)N[C@H](c1ccc(O)c(OCC)c1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000001156414	556574094	/nfs/dbraw/zinc/57/40/94/556574094.db2.gz	CYRJRORWILRHNR-HXUWFJFHSA-N	0	2	425.441	3.959	50	10		IHCALN
COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)o2)cc1	ZINC000017181004	556672056	/nfs/dbraw/zinc/67/20/56/556672056.db2.gz	CGTAZNBRPQGDLP-UYRXBGFRSA-N	0	2	446.415	3.613	50	10		IHCALN
O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cc(Br)ccc1O	ZINC000033334450	557118906	/nfs/dbraw/zinc/11/89/06/557118906.db2.gz	OQBYQERRICNNLG-WDZFZDKYSA-N	0	2	428.069	3.923	50	10		IHCALN
COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	ZINC000013893331	132355168	/nfs/dbraw/zinc/35/51/68/132355168.db2.gz	HMEWQUJGANVPQX-ZROIWOOFSA-N	0	2	431.242	3.973	50	10		IHCALN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1	ZINC000013898336	132355420	/nfs/dbraw/zinc/35/54/20/132355420.db2.gz	IENVHHSEMAHKJP-WUXMJOGZSA-N	0	2	432.186	3.570	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=CN[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1	ZINC000020790630	521036885	/nfs/dbraw/zinc/03/68/85/521036885.db2.gz	BDQOMFVODZMWHA-ZPGVCQSWSA-N	0	2	437.540	3.747	50	10		IHCALN
CCCC[C@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	ZINC000020841650	521178463	/nfs/dbraw/zinc/17/84/63/521178463.db2.gz	RVFWGDGROPPTRP-RWZYYMRUSA-N	0	2	445.560	3.765	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br	ZINC000009310907	556279251	/nfs/dbraw/zinc/27/92/51/556279251.db2.gz	RJIQKWZRXYTUNV-OQLLNIDSSA-N	0	2	429.270	3.741	50	10		IHCALN
COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1	ZINC000015986386	556571222	/nfs/dbraw/zinc/57/12/22/556571222.db2.gz	AOLKNRLBWWDPIN-UHFFFAOYSA-N	0	2	428.495	3.624	50	10		IHCALN
Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	ZINC000016193606	556589345	/nfs/dbraw/zinc/58/93/45/556589345.db2.gz	LSBRFWRIEBBFSL-MOSHPQCFSA-N	0	2	443.507	3.744	50	10		IHCALN
O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1cccc2nsnc21	ZINC000019080177	568640447	/nfs/dbraw/zinc/64/04/47/568640447.db2.gz	XRPRVXAVRAORHZ-UHFFFAOYSA-N	0	2	425.417	3.697	50	10		IHCALN
Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccccc2)c1O	ZINC000003620721	568751842	/nfs/dbraw/zinc/75/18/42/568751842.db2.gz	YETDNWSMKXUKDP-UHFFFAOYSA-N	0	2	437.926	3.988	50	10		IHCALN
COC(=O)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000015723281	568812100	/nfs/dbraw/zinc/81/21/00/568812100.db2.gz	HAIVJFBWGSNYRM-XNTDXEJSSA-N	0	2	429.226	3.742	50	10		IHCALN
Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)ccc1Br	ZINC000015822421	568839873	/nfs/dbraw/zinc/83/98/73/568839873.db2.gz	JFSLCULTHOGFDN-GHXNOFRVSA-N	0	2	435.661	3.783	50	10		IHCALN
CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)o2)cc1	ZINC000036081867	568946537	/nfs/dbraw/zinc/94/65/37/568946537.db2.gz	UKKOCLCVSMHBQT-CPNJWEJPSA-N	0	2	448.406	3.929	50	10		IHCALN
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)NN(c2ccc(Cl)cc2)C1=O	ZINC000059475168	569461502	/nfs/dbraw/zinc/46/15/02/569461502.db2.gz	JNYGQUFAAFOPBY-YVLHZVERSA-N	0	2	429.263	3.655	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000038170617	569462251	/nfs/dbraw/zinc/46/22/51/569462251.db2.gz	SGLIJVQQNWTHKU-XFFZJAGNSA-N	0	2	431.788	3.859	50	10		IHCALN
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)c1	ZINC000006768521	132278972	/nfs/dbraw/zinc/27/89/72/132278972.db2.gz	BBYZAOLLVHHGDN-YBEGLDIGSA-N	0	2	429.270	3.741	50	10		IHCALN
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OC(C)C	ZINC000009259557	132311390	/nfs/dbraw/zinc/31/13/90/132311390.db2.gz	WUOGHMLERKECHY-OVCLIPMQSA-N	0	2	432.835	3.941	50	10		IHCALN
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4C(=O)OC)o3)C2=O)cc1	ZINC000009462800	536184402	/nfs/dbraw/zinc/18/44/02/536184402.db2.gz	LBSQCECICHRCIQ-ZHZULCJRSA-N	0	2	444.443	3.962	50	10		IHCALN
O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Br)ccc1O	ZINC000000686963	555540129	/nfs/dbraw/zinc/54/01/29/555540129.db2.gz	OQBYQERRICNNLG-IZZDOVSWSA-N	0	2	428.069	3.923	50	10		IHCALN
O=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1c1cc(O)n(-c2ccccc2)c1O	ZINC000100849233	557277226	/nfs/dbraw/zinc/27/72/26/557277226.db2.gz	CTFQRIJYJLCGSB-CCAPLTMGSA-N	0	2	428.922	3.873	50	10		IHCALN
CC(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)=C1C(C)=NN(c2ccccc2)C1=O	ZINC000100423091	557402528	/nfs/dbraw/zinc/40/25/28/557402528.db2.gz	ACDGIFVVMOEASV-JWGURIENSA-N	0	2	447.520	3.991	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C2=O)cc1	ZINC000009010567	132226428	/nfs/dbraw/zinc/22/64/28/132226428.db2.gz	UMGTUXMQFMDRBY-FYJGNVAPSA-N	0	2	430.464	3.554	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1Cl	ZINC000009076265	132226638	/nfs/dbraw/zinc/22/66/38/132226638.db2.gz	GHRWDVWXSMXUQV-PDGQHHTCSA-N	0	2	435.867	3.865	50	10		IHCALN
CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)c1	ZINC000000977341	132236551	/nfs/dbraw/zinc/23/65/51/132236551.db2.gz	FENQBONOHVTFMW-UKTHLTGXSA-N	0	2	449.257	3.506	50	10		IHCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1C	ZINC000001172940	132238229	/nfs/dbraw/zinc/23/82/29/132238229.db2.gz	AKYDZZPBSWKNGY-MHWRWJLKSA-N	0	2	442.313	3.798	50	10		IHCALN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(N2CCCC2)o1	ZINC000008769059	132293756	/nfs/dbraw/zinc/29/37/56/132293756.db2.gz	QCILUOBQTYYKPC-PTNGSMBKSA-N	0	2	430.258	3.513	50	10		IHCALN
CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1	ZINC000009428520	132316826	/nfs/dbraw/zinc/31/68/26/132316826.db2.gz	HXXGAFNWYYGVNV-ATVHPVEESA-N	0	2	427.888	3.861	50	10		IHCALN
O=C1N=C(N2CCN(c3cccc(Cl)c3)CC2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1	ZINC000013537085	132349332	/nfs/dbraw/zinc/34/93/32/132349332.db2.gz	UQUPHIUIHMYGEW-WOJGMQOQSA-N	0	2	444.900	3.746	50	10		IHCALN
COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1Br	ZINC000021670068	523417394	/nfs/dbraw/zinc/41/73/94/523417394.db2.gz	CQANXVSSXWQNHC-XFXZXTDPSA-N	0	2	431.242	3.973	50	10		IHCALN
CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4cc(OC)ccc4OC)C3=O)ccc21	ZINC000013749622	535275294	/nfs/dbraw/zinc/27/52/94/535275294.db2.gz	WXIWZZNONZPGCU-XMHGGMMESA-N	0	2	449.507	3.737	50	10		IHCALN
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C)cc1	ZINC000016311356	556599618	/nfs/dbraw/zinc/59/96/18/556599618.db2.gz	YUFOTZPLTPKRQT-RGVLZGJSSA-N	0	2	443.459	3.798	50	10		IHCALN
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O	ZINC000017146888	556669966	/nfs/dbraw/zinc/66/99/66/556669966.db2.gz	TYYAZOHZYNVFNK-QPEQYQDCSA-N	0	2	447.241	3.679	50	10		IHCALN
COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)c(OC)c1	ZINC000033417653	557340290	/nfs/dbraw/zinc/34/02/90/557340290.db2.gz	NEJMICROVHGTNU-QPEQYQDCSA-N	0	2	446.843	3.881	50	10		IHCALN
COCC[NH+](Cc1c(O)ccc2c(C)c(C)c(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000524729131	568903556	/nfs/dbraw/zinc/90/35/56/568903556.db2.gz	FGBIXBWMQSNIMN-SIKLNZKXSA-N	0	2	428.573	3.828	50	10	biogenic	IHCALN
CC1=NN(c2ccccc2)[C@H]([NH3+])[C@H]1N=Nc1cc(Cl)c(S(=O)(=O)[O-])cc1Cl	ZINC000252604174	569194270	/nfs/dbraw/zinc/19/42/70/569194270.db2.gz	FXSIKMDMTKXWOP-HOTGVXAUSA-N	0	2	428.301	3.873	50	10		IHCALN
CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000001206568	132239669	/nfs/dbraw/zinc/23/96/69/132239669.db2.gz	FJTVTPJCHYJIDD-NTEUORMPSA-N	0	2	448.704	3.835	50	10		IHCALN
COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)o2)cc1	ZINC000002382091	132253568	/nfs/dbraw/zinc/25/35/68/132253568.db2.gz	IQAZASMAGKVZAI-CPNJWEJPSA-N	0	2	430.416	3.912	50	10		IHCALN
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1	ZINC000002856613	132257867	/nfs/dbraw/zinc/25/78/67/132257867.db2.gz	GZUGTPBRWRNASE-RQZCQDPDSA-N	0	2	438.365	3.829	50	10		IHCALN
COc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O	ZINC000014011155	556355195	/nfs/dbraw/zinc/35/51/95/556355195.db2.gz	HJNRQVYZTJIOHC-YBEGLDIGSA-N	0	2	429.270	3.741	50	10		IHCALN
CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	ZINC000015722700	556545298	/nfs/dbraw/zinc/54/52/98/556545298.db2.gz	QMRGFNVYTKIHKN-WJDWOHSUSA-N	0	2	429.270	3.823	50	10		IHCALN
CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000101350283	557279871	/nfs/dbraw/zinc/27/98/71/557279871.db2.gz	SVPLPOFICXSJLB-ZROIWOOFSA-N	0	2	446.217	3.984	50	10		IHCALN
O=S(=O)(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1cccc2nsnc21	ZINC000019079274	568639297	/nfs/dbraw/zinc/63/92/97/568639297.db2.gz	RPCNPLJDCHKXQT-UHFFFAOYSA-N	0	2	444.517	3.616	50	10		IHCALN
COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)o2)c1	ZINC000085406412	568817630	/nfs/dbraw/zinc/81/76/30/568817630.db2.gz	VZKDMLAGSWSZCS-WJDWOHSUSA-N	0	2	440.814	3.987	50	10		IHCALN
CN(C)c1ccc(/C=C/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000001153453	132237648	/nfs/dbraw/zinc/23/76/48/132237648.db2.gz	KPHRPHTVZBUTSU-FKKWJZCKSA-N	0	2	440.297	3.738	50	10		IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(CC)CC)cc3OC)C2=O)cc1	ZINC000001203800	132239640	/nfs/dbraw/zinc/23/96/40/132239640.db2.gz	FAMMZOFZBAARGY-XSFVSMFZSA-N	0	2	437.496	3.607	50	10		IHCALN
COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-]	ZINC000001203694	132239696	/nfs/dbraw/zinc/23/96/96/132239696.db2.gz	OCMYXTBWHAVSJQ-MDWZMJQESA-N	0	2	446.213	3.873	50	10		IHCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000002285199	132251310	/nfs/dbraw/zinc/25/13/10/132251310.db2.gz	VHMTUUKIHONOMA-UDWIEESQSA-N	0	2	430.420	3.873	50	10		IHCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccccc1	ZINC000002302935	132251683	/nfs/dbraw/zinc/25/16/83/132251683.db2.gz	MPPUTMAGFIIHRN-YBFXNURJSA-N	0	2	429.432	3.694	50	10		IHCALN
CCCn1cc(C=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21	ZINC000002367484	132253044	/nfs/dbraw/zinc/25/30/44/132253044.db2.gz	VQKGDRQGJUMXII-LDADJPATSA-N	0	2	433.464	3.939	50	10		IHCALN
CCCCOC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1Cl	ZINC000002738981	132256744	/nfs/dbraw/zinc/25/67/44/132256744.db2.gz	MIHFFMAPMYVVOQ-LGMDPLHJSA-N	0	2	441.871	3.876	50	10		IHCALN
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1	ZINC000013943603	556341027	/nfs/dbraw/zinc/34/10/27/556341027.db2.gz	KTAFBWBOAHXAIX-LTGZKZEYSA-N	0	2	445.431	3.514	50	10		IHCALN
O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000037203305	556601063	/nfs/dbraw/zinc/60/10/63/556601063.db2.gz	LARGCCICCRRFQG-VIZOYTHASA-N	0	2	449.897	3.794	50	10		IHCALN
Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc(O)c(Br)c2)C1=O	ZINC000001176086	557120034	/nfs/dbraw/zinc/12/00/34/557120034.db2.gz	HUAWDNCIGABAOG-YRNVUSSQSA-N	0	2	435.661	3.783	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1O	ZINC000015822947	557467513	/nfs/dbraw/zinc/46/75/13/557467513.db2.gz	WIPCFEVCPANGHO-RIYZIHGNSA-N	0	2	425.397	3.823	50	10		IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1O	ZINC000038162121	557560860	/nfs/dbraw/zinc/56/08/60/557560860.db2.gz	GFRMANGEYKMEDZ-QPEQYQDCSA-N	0	2	447.241	3.766	50	10		IHCALN
O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1	ZINC000008995866	569495693	/nfs/dbraw/zinc/49/56/93/569495693.db2.gz	SRMQPPJTSNXABZ-LCJXNMAOSA-N	0	2	425.876	3.774	50	10		IHCALN
CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)c1	ZINC000009311344	132313289	/nfs/dbraw/zinc/31/32/89/132313289.db2.gz	FENQBONOHVTFMW-LCYFTJDESA-N	0	2	449.257	3.506	50	10		IHCALN
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1O	ZINC000015745621	557463662	/nfs/dbraw/zinc/46/36/62/557463662.db2.gz	QZYHZZYEJMFDIH-NTEUORMPSA-N	0	2	445.269	3.528	50	10		IHCALN
COc1cc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc(OC)c1OC	ZINC000002314220	569272268	/nfs/dbraw/zinc/27/22/68/569272268.db2.gz	CQBUQHMHTMZENU-CXUHLZMHSA-N	0	2	435.436	3.711	50	10		IHCALN
CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1	ZINC000020358628	569361824	/nfs/dbraw/zinc/36/18/24/569361824.db2.gz	DFWUMTAFTOHOJA-UHFFFAOYSA-N	0	2	439.464	3.690	50	10		IHCALN
O=C1C[C@@H](c2cccs2)c2c(cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096222731	569387239	/nfs/dbraw/zinc/38/72/39/569387239.db2.gz	KHWUNENUUPWPCU-JTQLQIEISA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
O=C1C[C@@H](c2cccs2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1	ZINC000096222731	569387240	/nfs/dbraw/zinc/38/72/40/569387240.db2.gz	KHWUNENUUPWPCU-JTQLQIEISA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
CCOc1ccc(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)cc1	ZINC000008995102	569495650	/nfs/dbraw/zinc/49/56/50/569495650.db2.gz	MEJTZRSTFHVSQT-RMWKRFJVSA-N	0	2	435.484	3.519	50	10		IHCALN
COc1cc(C)c(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC	ZINC000069456227	569506601	/nfs/dbraw/zinc/50/66/01/569506601.db2.gz	QORYVAJHRFOYMO-UHFFFAOYSA-N	0	2	435.483	3.845	50	10		IHCALN
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCCOc2ccccc2)cc1	ZINC000009730614	569564511	/nfs/dbraw/zinc/56/45/11/569564511.db2.gz	ZOLJSKWOMWZLOW-XLNRJJMWSA-N	0	2	428.444	3.811	50	10		IHCALN
Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1	ZINC000001202296	132239355	/nfs/dbraw/zinc/23/93/55/132239355.db2.gz	AVJDITGYBJDQQM-MOSHPQCFSA-N	0	2	430.420	3.669	50	10		IHCALN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccn1-c1ccccc1	ZINC000001439597	132245399	/nfs/dbraw/zinc/24/53/99/132245399.db2.gz	IZKRCYVUWSCHGK-QGOAFFKASA-N	0	2	436.265	3.906	50	10		IHCALN
O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12	ZINC000002337341	132252459	/nfs/dbraw/zinc/25/24/59/132252459.db2.gz	VXSXYAUQUSNESD-NTUHNPAUSA-N	0	2	428.217	3.736	50	10		IHCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc1Cl	ZINC000009138233	132306669	/nfs/dbraw/zinc/30/66/69/132306669.db2.gz	OXOBFPZSFBTGMA-SDQBBNPISA-N	0	2	432.816	3.578	50	10		IHCALN
CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1	ZINC000009428002	132316866	/nfs/dbraw/zinc/31/68/66/132316866.db2.gz	MUQKEKLFCIYMFW-JVVDOCDTSA-N	0	2	438.480	3.892	50	10		IHCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2	ZINC000013801096	132354782	/nfs/dbraw/zinc/35/47/82/132354782.db2.gz	YBQFIGROMWRCIC-GRSHGNNSSA-N	0	2	447.422	3.833	50	10		IHCALN
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1	ZINC000013799187	556309773	/nfs/dbraw/zinc/30/97/73/556309773.db2.gz	RNLQFBYNXGMURH-YVLHZVERSA-N	0	2	443.506	3.839	50	10		IHCALN
CCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	ZINC000015799031	557463940	/nfs/dbraw/zinc/46/39/40/557463940.db2.gz	MNKRMYCFCHCGNT-MHWRWJLKSA-N	0	2	425.397	3.899	50	10		IHCALN
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N)cc2)cc1	ZINC000003179194	562932603	/nfs/dbraw/zinc/93/26/03/562932603.db2.gz	IDEKBJZAIRMLMJ-UHFFFAOYSA-N	0	2	448.508	3.715	50	10		IHCALN
COc1ccc(S(=O)(=O)Nc2cc(Br)c(O)c(Br)c2)cc1	ZINC000001234502	568760575	/nfs/dbraw/zinc/76/05/75/568760575.db2.gz	XDCJSIWJWHJMNY-UHFFFAOYSA-N	0	2	437.109	3.727	50	10		IHCALN
CCOc1cc([C@@H](NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)ccc1O	ZINC000020032744	569332670	/nfs/dbraw/zinc/33/26/70/569332670.db2.gz	OBMJSXQKSFBKLY-LJQANCHMSA-N	0	2	425.441	3.815	50	10		IHCALN
O=C1C[C@@H](c2ccsc2)c2c(cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096222113	569387003	/nfs/dbraw/zinc/38/70/03/569387003.db2.gz	BYAYTWXBBMMPSX-NSHDSACASA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
O=C1C[C@@H](c2ccsc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1	ZINC000096222113	569387004	/nfs/dbraw/zinc/38/70/04/569387004.db2.gz	BYAYTWXBBMMPSX-NSHDSACASA-N	0	2	438.413	3.785	50	10	biogenic	IHCALN
Cc1cc(C)cc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	ZINC000009076111	132226609	/nfs/dbraw/zinc/22/66/09/132226609.db2.gz	PGIHVPITRBIZCB-JCMHNJIXSA-N	0	2	447.466	3.989	50	10		IHCALN
O=C1NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C\c1ccc2c(c1)OCO2	ZINC000001151441	132237685	/nfs/dbraw/zinc/23/76/85/132237685.db2.gz	MRAUTGYBSSEICN-WZUFQYTHSA-N	0	2	438.745	3.754	50	10		IHCALN
COc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1	ZINC000004181598	132270807	/nfs/dbraw/zinc/27/08/07/132270807.db2.gz	BOTMJDCRNCDUAY-LCYFTJDESA-N	0	2	428.857	3.537	50	10		IHCALN
CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1	ZINC000006177806	132276561	/nfs/dbraw/zinc/27/65/61/132276561.db2.gz	XPZPKSDACQJDFZ-HYARGMPZSA-N	0	2	443.459	3.686	50	10		IHCALN
COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1cccs1	ZINC000016276053	556596466	/nfs/dbraw/zinc/59/64/66/556596466.db2.gz	XPXMNSZEDYBTMT-YBEGLDIGSA-N	0	2	438.436	3.576	50	10		IHCALN
O=C(NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc(F)cc1	ZINC000016428299	556607068	/nfs/dbraw/zinc/60/70/68/556607068.db2.gz	LWXXXXHJHXDNAD-ZROIWOOFSA-N	0	2	447.220	3.717	50	10		IHCALN
CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc(C(=O)OC)ccc1C(=O)OC	ZINC000100110558	557313177	/nfs/dbraw/zinc/31/31/77/557313177.db2.gz	MFTLCJKAKABOPQ-AQTBWJFISA-N	0	2	439.443	3.898	50	10		IHCALN
CCCC1=NN(c2ccc(F)cc2)C(=O)C1C=Nc1cc(C(=O)OC)ccc1C(=O)OC	ZINC000100110558	557313181	/nfs/dbraw/zinc/31/31/81/557313181.db2.gz	MFTLCJKAKABOPQ-AQTBWJFISA-N	0	2	439.443	3.898	50	10		IHCALN
CCCC[C@@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	ZINC000102412780	557321716	/nfs/dbraw/zinc/32/17/16/557321716.db2.gz	RVFWGDGROPPTRP-WKSXIXGESA-N	0	2	445.560	3.765	50	10		IHCALN
Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(Br)cc1	ZINC000009289597	569519575	/nfs/dbraw/zinc/51/95/75/569519575.db2.gz	IYYVMOKWCLODKH-UHFFFAOYSA-N	0	2	441.332	3.533	50	10		IHCALN
COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1	ZINC000009462703	132318183	/nfs/dbraw/zinc/31/81/83/132318183.db2.gz	SVVUJFQFACELKQ-CPNJWEJPSA-N	0	2	430.416	3.708	50	10		IHCALN
CCOc1cccc(N2C(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)NC2=S)c1	ZINC000015723238	556983863	/nfs/dbraw/zinc/98/38/63/556983863.db2.gz	GKPRHIDGZHMMLN-UIMCMNAESA-N	0	2	448.504	3.639	50	10		IHCALN
CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc([N+](=O)[O-])ccc3O)N2C1=O	ZINC000096179453	557182607	/nfs/dbraw/zinc/18/26/07/557182607.db2.gz	ARYCFAVIZVGUAH-WIYYLYMNSA-N	0	2	434.452	3.860	50	10		IHCALN
COc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1	ZINC000101350403	557280223	/nfs/dbraw/zinc/28/02/23/557280223.db2.gz	BOTMJDCRNCDUAY-UKTHLTGXSA-N	0	2	428.857	3.537	50	10		IHCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1C	ZINC000015745721	557463679	/nfs/dbraw/zinc/46/36/79/557463679.db2.gz	JLYMWRRKNZVSKF-XNTDXEJSSA-N	0	2	429.270	3.741	50	10		IHCALN
CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc32)CC1	ZINC000020392972	563024692	/nfs/dbraw/zinc/02/46/92/563024692.db2.gz	RKCLKKWMRRPVGZ-UHFFFAOYSA-N	0	2	438.524	3.629	50	10	biogenic	IHCALN
CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000038170611	569462295	/nfs/dbraw/zinc/46/22/95/569462295.db2.gz	ONGGHPPYMVCSJM-MLPAPPSSSA-N	0	2	431.788	3.859	50	10		IHCALN
O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1	ZINC000008995867	569495691	/nfs/dbraw/zinc/49/56/91/569495691.db2.gz	SRMQPPJTSNXABZ-VOGRQWBCSA-N	0	2	425.876	3.774	50	10		IHCALN
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1	ZINC000001180329	132238596	/nfs/dbraw/zinc/23/85/96/132238596.db2.gz	QZAVMLLNNNQVPK-FOWTUZBSSA-N	0	2	444.285	3.699	50	10		IHCALN
COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	ZINC000002378865	132253322	/nfs/dbraw/zinc/25/33/22/132253322.db2.gz	DNTZCGONONQOFK-LICLKQGHSA-N	0	2	437.839	3.974	50	10		IHCALN
COc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)sc2c1	ZINC000002748052	132256937	/nfs/dbraw/zinc/25/69/37/132256937.db2.gz	YKRXEXODLQMPBL-LCYFTJDESA-N	0	2	428.857	3.537	50	10		IHCALN
COc1cc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc(OC)c1OC	ZINC000009016063	132300873	/nfs/dbraw/zinc/30/08/73/132300873.db2.gz	CQBUQHMHTMZENU-SXGWCWSVSA-N	0	2	435.436	3.711	50	10		IHCALN
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12	ZINC000009260000	132311369	/nfs/dbraw/zinc/31/13/69/132311369.db2.gz	SSRBXFCSSGVZLR-GIDUJCDVSA-N	0	2	428.217	3.736	50	10		IHCALN
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1	ZINC000013661603	536184197	/nfs/dbraw/zinc/18/41/97/536184197.db2.gz	BHOKDTCRDVTWSJ-XLNRJJMWSA-N	0	2	429.476	3.796	50	10		IHCALN
CCOc1cccc(N2C(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C(=O)NC2=S)c1	ZINC000016693221	568938759	/nfs/dbraw/zinc/93/87/59/568938759.db2.gz	XZLOXJUCWVOVEJ-UYRXBGFRSA-N	0	2	448.504	3.957	50	10		IHCALN
Cc1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccc(Br)cc1	ZINC000020170841	569354286	/nfs/dbraw/zinc/35/42/86/569354286.db2.gz	XRIOEGQCFIVNOW-UHFFFAOYSA-N	0	2	443.341	3.984	50	10		IHCALN
Cc1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccc(Br)cc1	ZINC000020170841	569354287	/nfs/dbraw/zinc/35/42/87/569354287.db2.gz	XRIOEGQCFIVNOW-UHFFFAOYSA-N	0	2	443.341	3.984	50	10		IHCALN
CCOC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1Cl	ZINC000095471572	569372008	/nfs/dbraw/zinc/37/20/08/569372008.db2.gz	DBZWTGIUTPSGND-GDNBJRDFSA-N	0	2	448.262	3.749	50	10		IHCALN
COc1cc(F)c(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC	ZINC000069452829	569506528	/nfs/dbraw/zinc/50/65/28/569506528.db2.gz	MLGVOQOGKGPHIO-UHFFFAOYSA-N	0	2	439.446	3.675	50	10		IHCALN
COc1ccc(-c2csc(NS(=O)(=O)c3cc(NC(C)=O)ccc3OC)n2)cc1	ZINC000028248736	569584420	/nfs/dbraw/zinc/58/44/20/569584420.db2.gz	KWIBCMCAFXPUPX-UHFFFAOYSA-N	0	2	433.511	3.587	50	10		IHCALN