smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1	ZINC000000453733	206241266	/nfs/dbraw/zinc/24/12/66/206241266.db2.gz	MWPCTGSCJCMDKY-RIYZIHGNSA-N	0	2	342.738	2.712	50	10		EFCALN
Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21	ZINC000013576034	302903839	/nfs/dbraw/zinc/90/38/39/302903839.db2.gz	IVMNCXYYMGVUKG-WJDWOHSUSA-N	0	2	345.358	2.845	50	10		EFCALN
O=[N+]([O-])c1ccc(O)c([C@@H](C#Cc2ccccc2)N2CCOCC2)c1	ZINC000000174211	471330042	/nfs/dbraw/zinc/33/00/42/471330042.db2.gz	NNUMAVFPEBRJND-GOSISDBHSA-N	0	2	338.363	2.725	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1Cl	ZINC000001263544	471383561	/nfs/dbraw/zinc/38/35/61/471383561.db2.gz	HVEGPWZPTQMELS-KPKJPENVSA-N	0	2	329.743	2.847	50	10		EFCALN
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2	ZINC000002942217	471428970	/nfs/dbraw/zinc/42/89/70/471428970.db2.gz	AUZSPYBTAQYPEF-WUXMJOGZSA-N	0	2	342.738	2.530	50	10		EFCALN
CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](CC(C)C)C(=O)[O-]	ZINC000003863563	471455066	/nfs/dbraw/zinc/45/50/66/471455066.db2.gz	OFVNPLAULYDWCR-AWEZNQCLSA-N	0	2	333.384	2.650	50	10	biogenic	EFCALN
O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccco1	ZINC000004498988	471466831	/nfs/dbraw/zinc/46/68/31/471466831.db2.gz	GFLXLVDAIXVTLX-WQLSENKSSA-N	0	2	333.141	2.504	50	10		EFCALN
Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	ZINC000004678795	471470695	/nfs/dbraw/zinc/47/06/95/471470695.db2.gz	QQTVRIXABKQODL-GDNBJRDFSA-N	0	2	339.326	2.713	50	10		EFCALN
CC[C@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000004749677	471473504	/nfs/dbraw/zinc/47/35/04/471473504.db2.gz	XEJBAUCIBQPVLC-MGPLVRAMSA-N	0	2	345.395	2.576	50	10		EFCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1	ZINC000005660501	471515498	/nfs/dbraw/zinc/51/54/98/471515498.db2.gz	QUNOOVCDJJFFRC-UVTDQMKNSA-N	0	2	341.754	2.919	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)CCC2	ZINC000008655183	471697118	/nfs/dbraw/zinc/69/71/18/471697118.db2.gz	FSQAYOZDWTXOEK-ATVHPVEESA-N	0	2	332.359	2.842	50	10		EFCALN
Cc1ccsc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	ZINC000014011411	471848043	/nfs/dbraw/zinc/84/80/43/471848043.db2.gz	HWHGAFQQHAYIKE-XYOKQWHBSA-N	0	2	330.340	2.862	50	10		EFCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc(F)cc1	ZINC000016400483	471935675	/nfs/dbraw/zinc/93/56/75/471935675.db2.gz	PQNINNHVZCQCNQ-NTEUORMPSA-N	0	2	343.289	2.544	50	10		EFCALN
CCC[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-]	ZINC000016810557	471951021	/nfs/dbraw/zinc/95/10/21/471951021.db2.gz	XFZQKDYRBICSHS-HNNXBMFYSA-N	0	2	341.363	2.995	50	10		EFCALN
Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O	ZINC000100401230	472526954	/nfs/dbraw/zinc/52/69/54/472526954.db2.gz	OGJUKYHORSJQJU-BENRWUELSA-N	0	2	339.326	2.713	50	10		EFCALN
COc1ccccc1N1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O	ZINC000000086756	524535143	/nfs/dbraw/zinc/53/51/43/524535143.db2.gz	SHTVFFSGJJLIFG-HDZFOZLDSA-N	0	2	338.319	2.511	50	10		EFCALN
CC(C)CCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000019595360	1314499062	/nfs/dbraw/zinc/49/90/62/1314499062.db2.gz	FSROKDAUAXBXSV-UVTDQMKNSA-N	0	2	349.818	2.833	50	10		EFCALN
CCCCCCNC=C1C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O	ZINC000002399281	471406555	/nfs/dbraw/zinc/40/65/55/471406555.db2.gz	IZTNKJYDBVRCTL-VBKFSLOCSA-N	0	2	343.427	2.940	50	10		EFCALN
Cc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	ZINC000002892827	471427513	/nfs/dbraw/zinc/42/75/13/471427513.db2.gz	ZTLDTGVWYVVYPP-WJDWOHSUSA-N	0	2	335.363	2.882	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc([N+](=O)[O-])s1	ZINC000009043933	471709544	/nfs/dbraw/zinc/70/95/44/471709544.db2.gz	YUSHBRYZJAWKNT-FLIBITNWSA-N	0	2	343.320	2.527	50	10		EFCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1C	ZINC000013809879	471844205	/nfs/dbraw/zinc/84/42/05/471844205.db2.gz	PNGOFILDYLHBND-OVCLIPMQSA-N	0	2	341.342	2.652	50	10		EFCALN
O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cccc2nonc21	ZINC000014256147	471866562	/nfs/dbraw/zinc/86/65/62/471866562.db2.gz	ARLDESJPKBSEPK-UHFFFAOYSA-N	0	2	327.724	2.816	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12	ZINC000018116590	471969398	/nfs/dbraw/zinc/96/93/98/471969398.db2.gz	SGGCZVMEOZFAQS-GDNBJRDFSA-N	0	2	331.331	2.834	50	10		EFCALN
CC(=O)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc([N+](=O)[O-])ccc1O	ZINC000022780512	472020710	/nfs/dbraw/zinc/02/07/10/472020710.db2.gz	TYIQOVNMKOQECY-BHYGNILZSA-N	0	2	334.372	2.515	50	10		EFCALN
CCN1C(=O)C(=C(O)c2ccc(OC)c(OC)c2)SC1=S	ZINC000101702397	472549841	/nfs/dbraw/zinc/54/98/41/472549841.db2.gz	BPTDMLUDCANPHC-QXMHVHEDSA-N	0	2	325.411	2.811	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(C)c3)C2=O)cc1	ZINC000100401387	219098286	/nfs/dbraw/zinc/09/82/86/219098286.db2.gz	PXFSVSAFIUNVFJ-WJDWOHSUSA-N	0	2	335.363	2.882	50	10		EFCALN
CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])C(C)C	ZINC000003863587	210080087	/nfs/dbraw/zinc/08/00/87/210080087.db2.gz	UPVQCGYGOPISTK-INIZCTEOSA-N	0	2	333.384	2.650	50	10	biogenic	EFCALN
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)cc1	ZINC000004845868	210298001	/nfs/dbraw/zinc/29/80/01/210298001.db2.gz	QOJBZOZTWNXHKY-UVTDQMKNSA-N	0	2	326.377	2.977	50	10		EFCALN
CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C	ZINC000097963991	278086975	/nfs/dbraw/zinc/08/69/75/278086975.db2.gz	MKTSEGZSORLAHA-BZROSYFNSA-N	0	2	335.367	2.944	50	10		EFCALN
CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])[C@H](C)CC	ZINC000003863593	288516439	/nfs/dbraw/zinc/51/64/39/288516439.db2.gz	MTYHBWBJOZPTDY-QLJPJBMISA-N	0	2	333.384	2.650	50	10	biogenic	EFCALN
Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(F)cc2)C1=O	ZINC000017122524	302103987	/nfs/dbraw/zinc/10/39/87/302103987.db2.gz	ZRFCOENCMJOTLV-UVTDQMKNSA-N	0	2	339.326	2.713	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1C	ZINC000000444175	471361632	/nfs/dbraw/zinc/36/16/32/471361632.db2.gz	UNXBRDNKOVADPS-MHWRWJLKSA-N	0	2	336.347	2.675	50	10		EFCALN
COC(=O)c1ccccc1N=Nc1c(=O)[nH]n2c1nc(C)cc2C	ZINC000006281422	471538562	/nfs/dbraw/zinc/53/85/62/471538562.db2.gz	BAXRBJNKSNOKRO-VHEBQXMUSA-N	0	2	325.328	2.841	50	10		EFCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNN1CCCCC1	ZINC000009329827	471713432	/nfs/dbraw/zinc/71/34/32/471713432.db2.gz	ZBZGRCRXOZNVQE-JLHYYAGUSA-N	0	2	348.790	2.638	50	10		EFCALN
COc1cccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)c1	ZINC000015659278	471913676	/nfs/dbraw/zinc/91/36/76/471913676.db2.gz	XHQBQNAXXPIGGT-HGQQOXHYSA-N	0	2	348.358	2.918	50	10		EFCALN
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	ZINC000015799019	471918045	/nfs/dbraw/zinc/91/80/45/471918045.db2.gz	ZOIAHWKDNZYKNR-XNTDXEJSSA-N	0	2	340.310	2.501	50	10		EFCALN
COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(C)s3)C2=O)c1	ZINC000000086792	526141039	/nfs/dbraw/zinc/14/10/39/526141039.db2.gz	WPRWCFWLPLLWPY-ZROIWOOFSA-N	0	2	342.376	2.732	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1Cl	ZINC000100639957	219103445	/nfs/dbraw/zinc/10/34/45/219103445.db2.gz	KIIMZUPWJKSRPZ-BENRWUELSA-N	0	2	341.754	2.919	50	10		EFCALN
COc1cccc(N=Nc2c(N)[nH]n3c2nc2c(c3=O)CCCC2)c1	ZINC000103675029	219319612	/nfs/dbraw/zinc/31/96/12/219319612.db2.gz	WDJQAWOKBSVZGE-QZQOTICOSA-N	0	2	338.371	2.908	50	10		EFCALN
C[C@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C(=O)[O-]	ZINC000000405960	299323058	/nfs/dbraw/zinc/32/30/58/299323058.db2.gz	AWEFXECHEHYAIJ-NSHDSACASA-N	0	2	339.347	2.728	50	10	biogenic	EFCALN
CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C	ZINC000101469874	278086904	/nfs/dbraw/zinc/08/69/04/278086904.db2.gz	MKTSEGZSORLAHA-FVGNFYTDSA-N	0	2	335.367	2.944	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)cc3)C2=O)cc1	ZINC000002837279	295155682	/nfs/dbraw/zinc/15/56/82/295155682.db2.gz	QSBIZMVOTZGKLS-LFIBNONCSA-N	0	2	336.347	2.670	50	10		EFCALN
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)c1C	ZINC000002814294	471424176	/nfs/dbraw/zinc/42/41/76/471424176.db2.gz	UAAGRGZEWADLIQ-XNTDXEJSSA-N	0	2	336.347	2.675	50	10		EFCALN
Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O	ZINC000004182717	471461228	/nfs/dbraw/zinc/46/12/28/471461228.db2.gz	OGJUKYHORSJQJU-ZRDIBKRKSA-N	0	2	339.326	2.713	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1Cl	ZINC000006557735	471551514	/nfs/dbraw/zinc/55/15/14/471551514.db2.gz	KIIMZUPWJKSRPZ-ZRDIBKRKSA-N	0	2	341.754	2.919	50	10		EFCALN
Cc1c(C)c2ccc(O)c(C[NH2+][C@H](CC(C)C)C(=O)[O-])c2oc1=O	ZINC000035686306	471996488	/nfs/dbraw/zinc/99/64/88/471996488.db2.gz	ADDSHZUIJALYMV-CQSZACIVSA-N	0	2	333.384	2.704	50	10		EFCALN
CC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc([N+](=O)[O-])ccc1O	ZINC000584904299	479277862	/nfs/dbraw/zinc/27/78/62/479277862.db2.gz	TYIQOVNMKOQECY-DJIMGWMZSA-N	0	2	334.372	2.515	50	10		EFCALN
COc1cccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1	ZINC000000085990	526140408	/nfs/dbraw/zinc/14/04/08/526140408.db2.gz	UNEUCEBISLGIQR-AYRRQIOMSA-N	0	2	338.319	2.511	50	10		EFCALN
Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1	ZINC000100401440	219098513	/nfs/dbraw/zinc/09/85/13/219098513.db2.gz	RGGZADXHCAIXDX-WJDWOHSUSA-N	0	2	335.363	2.882	50	10		EFCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNN1CCCCC1	ZINC000019996428	212093182	/nfs/dbraw/zinc/09/31/82/212093182.db2.gz	ZBZGRCRXOZNVQE-RAXLEYEMSA-N	0	2	348.790	2.638	50	10		EFCALN
CCc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1	ZINC000019996505	212093188	/nfs/dbraw/zinc/09/31/88/212093188.db2.gz	PEEYUMNPSKTPIE-QINSGFPZSA-N	0	2	342.399	2.547	50	10		EFCALN
O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccco1	ZINC000000234540	471339429	/nfs/dbraw/zinc/33/94/29/471339429.db2.gz	PYCKGQNYHQQEOR-WQLSENKSSA-N	0	2	333.141	2.504	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1C	ZINC000000450975	471361251	/nfs/dbraw/zinc/36/12/51/471361251.db2.gz	DQYLRXPFWSFMML-MHWRWJLKSA-N	0	2	336.347	2.675	50	10		EFCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1	ZINC000002232168	471404228	/nfs/dbraw/zinc/40/42/28/471404228.db2.gz	PRYWRYCMZXFHEH-YRNVUSSQSA-N	0	2	345.242	2.834	50	10		EFCALN
CCC[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-]	ZINC000004025702	471458397	/nfs/dbraw/zinc/45/83/97/471458397.db2.gz	XYIXRUSSFODCSE-HNNXBMFYSA-N	0	2	345.395	2.720	50	10	biogenic	EFCALN
COc1cc(=O)c2c(O)c(OC)c(-c3ccc(O)c(O)c3)oc-2c1	ZINC000005732362	471518357	/nfs/dbraw/zinc/51/83/57/471518357.db2.gz	LUJAXSNNYBCFEE-UHFFFAOYSA-N	0	2	330.292	2.594	50	10	endogenous,in-man	EFCALN
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2C)C1=O	ZINC000008971479	471708412	/nfs/dbraw/zinc/70/84/12/471708412.db2.gz	AZCFJFTVJVXBGB-QBFSEMIESA-N	0	2	339.351	2.931	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1	ZINC000009065368	471709635	/nfs/dbraw/zinc/70/96/35/471709635.db2.gz	PCEIKQLOBZROLW-GDNBJRDFSA-N	0	2	338.319	2.908	50	10		EFCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)c1	ZINC000014010997	471848218	/nfs/dbraw/zinc/84/82/18/471848218.db2.gz	MOTZUNWKNYXVQX-LFIBNONCSA-N	0	2	336.347	2.670	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(C)c3)C2=O)cc1	ZINC000016662469	471948070	/nfs/dbraw/zinc/94/80/70/471948070.db2.gz	PXFSVSAFIUNVFJ-LFIBNONCSA-N	0	2	335.363	2.882	50	10		EFCALN
CC[C@H](C)[C@H]([NH2+]Cc1c(O)ccc2c(C)c(C)c(=O)oc21)C(=O)[O-]	ZINC000206166293	721899550	/nfs/dbraw/zinc/89/95/50/721899550.db2.gz	JYHKKWAJHJKKMO-VFZGTOFNSA-N	0	2	333.384	2.704	50	10		EFCALN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNN1CCCCC1	ZINC000033929778	1099158899	/nfs/dbraw/zinc/15/88/99/1099158899.db2.gz	CXQDCUNPSCFYGG-JLHYYAGUSA-N	0	2	348.790	2.638	50	10		EFCALN
CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C)c1	ZINC000097963976	219065297	/nfs/dbraw/zinc/06/52/97/219065297.db2.gz	HZDIIPHAEGVWBG-BZROSYFNSA-N	0	2	335.367	2.944	50	10		EFCALN
O=c1c2ccc([O-])c(C[NH+]3CCOCC3)c2occ1-c1ccccc1	ZINC000019770753	212063097	/nfs/dbraw/zinc/06/30/97/212063097.db2.gz	VFWZRNWEXUGWGH-UHFFFAOYSA-N	0	2	337.375	2.998	50	10	biogenic,in-vitro	EFCALN
CC(C)C[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000000101177	279193306	/nfs/dbraw/zinc/19/33/06/279193306.db2.gz	FKCINNAUPBOGSI-HNNXBMFYSA-N	0	2	345.395	2.576	50	10	biogenic	EFCALN
O=[N+]([O-])c1ccc(O)c([C@H](C#Cc2ccccc2)N2CCOCC2)c1	ZINC000000174205	471330086	/nfs/dbraw/zinc/33/00/86/471330086.db2.gz	NNUMAVFPEBRJND-SFHVURJKSA-N	0	2	338.363	2.725	50	10		EFCALN
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)c1	ZINC000000179571	471331105	/nfs/dbraw/zinc/33/11/05/471331105.db2.gz	BHKVUZDZWJNEBA-MHWRWJLKSA-N	0	2	336.347	2.675	50	10		EFCALN
COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(C)s2)C1=O	ZINC000000341300	471349384	/nfs/dbraw/zinc/34/93/84/471349384.db2.gz	QALOKZHJOKYOGG-XFXZXTDPSA-N	0	2	342.376	2.732	50	10		EFCALN
Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(O)cc1	ZINC000036366432	213091190	/nfs/dbraw/zinc/09/11/90/213091190.db2.gz	PZEYNCJTGOFSFQ-UHFFFAOYSA-N	0	2	343.408	2.996	50	10		EFCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1	ZINC000000063172	295053105	/nfs/dbraw/zinc/05/31/05/295053105.db2.gz	ULDOZMBOSYILHW-LFIBNONCSA-N	0	2	336.347	2.670	50	10		EFCALN
Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2ccc[nH]2)C1=O	ZINC000035974034	301599572	/nfs/dbraw/zinc/59/95/72/301599572.db2.gz	YVEVFLQLKWLMHN-XYOKQWHBSA-N	0	2	329.743	2.643	50	10		EFCALN
Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1	ZINC000000179614	471331596	/nfs/dbraw/zinc/33/15/96/471331596.db2.gz	YAQFLHYLHKCYKB-JYRVWZFOSA-N	0	2	330.727	2.908	50	10		EFCALN
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)cc2)C1=O	ZINC000000314036	471346762	/nfs/dbraw/zinc/34/67/62/471346762.db2.gz	POTMFZVARAMQAK-FOWTUZBSSA-N	0	2	349.390	2.727	50	10		EFCALN
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1	ZINC000000454241	471362575	/nfs/dbraw/zinc/36/25/75/471362575.db2.gz	JXBLCRKRNDYWHK-RAXLEYEMSA-N	0	2	340.310	2.501	50	10		EFCALN
CCCC[C@@H]([NH2+]Cc1c(O)ccc2c(CC)cc(=O)oc21)C(=O)[O-]	ZINC000002139794	471402244	/nfs/dbraw/zinc/40/22/44/471402244.db2.gz	LANFBFCBSQKIKP-CQSZACIVSA-N	0	2	333.384	2.794	50	10	biogenic	EFCALN
CCCC[C@H]([NH2+]Cc1c(O)ccc2c(CC)cc(=O)oc21)C(=O)[O-]	ZINC000002139793	471403233	/nfs/dbraw/zinc/40/32/33/471403233.db2.gz	LANFBFCBSQKIKP-AWEZNQCLSA-N	0	2	333.384	2.794	50	10	biogenic	EFCALN
CC(=O)N[C@@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000002470670	471408523	/nfs/dbraw/zinc/40/85/23/471408523.db2.gz	MZQGNILNUZYNSG-CQSZACIVSA-N	0	2	327.296	2.667	50	10		EFCALN
CC[C@@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000004749675	471473247	/nfs/dbraw/zinc/47/32/47/471473247.db2.gz	XEJBAUCIBQPVLC-QLJPJBMISA-N	0	2	345.395	2.576	50	10		EFCALN
Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c1	ZINC000004832001	471476014	/nfs/dbraw/zinc/47/60/14/471476014.db2.gz	SHJMMJGOMYZRCE-GDNBJRDFSA-N	0	2	339.326	2.713	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCCCC1	ZINC000008656537	471697480	/nfs/dbraw/zinc/69/74/80/471697480.db2.gz	VWMYPSYUGGKKJG-KHPPLWFESA-N	0	2	348.790	2.638	50	10		EFCALN
Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)s1	ZINC000013546492	471832855	/nfs/dbraw/zinc/83/28/55/471832855.db2.gz	WFPXHTSKELTGHL-MDWZMJQESA-N	0	2	330.340	2.862	50	10		EFCALN
COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1Cl	ZINC000014223100	471863318	/nfs/dbraw/zinc/86/33/18/471863318.db2.gz	OLGYOPRDBQHSPP-UHFFFAOYSA-N	0	2	339.760	2.686	50	10		EFCALN
Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1	ZINC000017086520	471956689	/nfs/dbraw/zinc/95/66/89/471956689.db2.gz	OTEMPXXKZPTOOB-PTNGSMBKSA-N	0	2	335.363	2.882	50	10		EFCALN
CCCCCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000019595316	471982246	/nfs/dbraw/zinc/98/22/46/471982246.db2.gz	XAEDPGYAJYOPOZ-KAMYIIQDSA-N	0	2	349.818	2.977	50	10		EFCALN
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c1	ZINC000000062750	524533019	/nfs/dbraw/zinc/53/30/19/524533019.db2.gz	IISYXYQAEVGIIX-SFQUDFHCSA-N	0	2	349.390	2.727	50	10		EFCALN
Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2F)C1=O	ZINC000100103990	219091482	/nfs/dbraw/zinc/09/14/82/219091482.db2.gz	WKYJEPQSVDMUKZ-BENRWUELSA-N	0	2	339.326	2.713	50	10		EFCALN
CCCC[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000001891580	282918780	/nfs/dbraw/zinc/91/87/80/282918780.db2.gz	DLDKOKSGPLDRRT-OAHLLOKOSA-N	0	2	345.395	2.720	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1Cl	ZINC000004845811	471476671	/nfs/dbraw/zinc/47/66/71/471476671.db2.gz	TWEZSFNUNPXYNH-JYRVWZFOSA-N	0	2	343.770	2.653	50	10		EFCALN
COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(C)s3)C2=O)c1	ZINC000009356910	471715669	/nfs/dbraw/zinc/71/56/69/471715669.db2.gz	WPRWCFWLPLLWPY-NTEUORMPSA-N	0	2	342.376	2.732	50	10		EFCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(O)c1	ZINC000014011205	471848419	/nfs/dbraw/zinc/84/84/19/471848419.db2.gz	YGTUQFWHSVGJON-NTEUORMPSA-N	0	2	342.738	2.712	50	10		EFCALN
COc1cccc(N2C(=O)NC(=O)C(=Cc3sccc3C)C2=O)c1	ZINC000000440962	1303492907	/nfs/dbraw/zinc/49/29/07/1303492907.db2.gz	CSMOZOIASYENNB-LCYFTJDESA-N	0	2	342.376	2.732	50	10		EFCALN
CC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1	ZINC000000114145	206208099	/nfs/dbraw/zinc/20/80/99/206208099.db2.gz	QUHHPTFFTXDUAA-UHFFFAOYSA-N	0	2	333.394	2.695	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CC=CNc1ccccc1	ZINC000002296253	135657215	/nfs/dbraw/zinc/65/72/15/135657215.db2.gz	PWHCUBSAHHFKLU-QDIIEIGVSA-N	0	2	333.347	2.822	50	10		EFCALN
CC(C)[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-]	ZINC000004749669	279907816	/nfs/dbraw/zinc/90/78/16/279907816.db2.gz	NMRFVFDGPIFWRI-MRXNPFEDSA-N	0	2	341.363	2.851	50	10		EFCALN
COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	ZINC000000179644	471331395	/nfs/dbraw/zinc/33/13/95/471331395.db2.gz	ACUIBPNDLZTPFL-RVDMUPIBSA-N	0	2	336.347	2.670	50	10		EFCALN
COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	ZINC000000453567	471361950	/nfs/dbraw/zinc/36/19/50/471361950.db2.gz	URQKCKQDZPBOMW-BENRWUELSA-N	0	2	340.310	2.501	50	10		EFCALN
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/C=C/c1ccco1	ZINC000000506895	471366392	/nfs/dbraw/zinc/36/63/92/471366392.db2.gz	ADIAHUJSBVIDEF-BOAPOFAJSA-N	0	2	326.283	2.641	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1Cl	ZINC000001255907	471383651	/nfs/dbraw/zinc/38/36/51/471383651.db2.gz	CYZLYHHQWPPPIM-DHZHZOJOSA-N	0	2	346.726	2.812	50	10		EFCALN
CCc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O	ZINC000004075400	471458337	/nfs/dbraw/zinc/45/83/37/471458337.db2.gz	BQGYONAFKIDXNL-QINSGFPZSA-N	0	2	335.363	2.828	50	10		EFCALN
CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](CC(C)C)C(=O)[O-]	ZINC000004028744	471458605	/nfs/dbraw/zinc/45/86/05/471458605.db2.gz	OFVNPLAULYDWCR-CQSZACIVSA-N	0	2	333.384	2.650	50	10	biogenic	EFCALN
O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc2c(cc1Cl)OCO2	ZINC000016102512	471925873	/nfs/dbraw/zinc/92/58/73/471925873.db2.gz	AUZSPYBTAQYPEF-SDQBBNPISA-N	0	2	342.738	2.530	50	10		EFCALN
CCC[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-]	ZINC000016810556	471950494	/nfs/dbraw/zinc/95/04/94/471950494.db2.gz	XFZQKDYRBICSHS-OAHLLOKOSA-N	0	2	341.363	2.995	50	10		EFCALN
Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	ZINC000100364120	472527385	/nfs/dbraw/zinc/52/73/85/472527385.db2.gz	PYUSZIKCGINRMK-PTNGSMBKSA-N	0	2	335.363	2.882	50	10		EFCALN
CCOC(=O)c1cnc2c(N=Nc3ccc(C)cc3)c(=O)[nH]n2c1N	ZINC000097944944	219063785	/nfs/dbraw/zinc/06/37/85/219063785.db2.gz	JVBOOIFNBUDJFO-FMQUCBEESA-N	0	2	340.343	2.505	50	10		EFCALN
CCOc1ccc(N=Nc2c(N)[nH]n3c2nc2c(c3=O)CCC2)cc1	ZINC000004649607	210236512	/nfs/dbraw/zinc/23/65/12/210236512.db2.gz	QPZMDPOGAMVMAG-QZQOTICOSA-N	0	2	338.371	2.908	50	10		EFCALN
CCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(N)cc2)c1=O	ZINC000100502040	219100485	/nfs/dbraw/zinc/10/04/85/219100485.db2.gz	OZCICMQBZNWGLN-UHFFFAOYSA-N	0	2	337.379	2.952	50	10		EFCALN
CCC[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-]	ZINC000004025703	283563421	/nfs/dbraw/zinc/56/34/21/283563421.db2.gz	XYIXRUSSFODCSE-OAHLLOKOSA-N	0	2	345.395	2.720	50	10	biogenic	EFCALN
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc[nH]1	ZINC000000459387	471363352	/nfs/dbraw/zinc/36/33/52/471363352.db2.gz	FRHZGIUVBSUZBJ-XYOKQWHBSA-N	0	2	349.268	2.700	50	10		EFCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccco1	ZINC000000503787	471366745	/nfs/dbraw/zinc/36/67/45/471366745.db2.gz	WYKDCNUTBNAHLE-GSPDUGTFSA-N	0	2	326.283	2.641	50	10		EFCALN
Cc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)c1C	ZINC000005752404	471520574	/nfs/dbraw/zinc/52/05/74/471520574.db2.gz	KCGMMANEICWNNT-VBKFSLOCSA-N	0	2	349.390	2.560	50	10		EFCALN
CC(C)[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-]	ZINC000006852786	471574072	/nfs/dbraw/zinc/57/40/72/471574072.db2.gz	NDXUDJQPVNVPJV-MRXNPFEDSA-N	0	2	345.395	2.576	50	10		EFCALN
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c1	ZINC000016663445	471948049	/nfs/dbraw/zinc/94/80/49/471948049.db2.gz	IISYXYQAEVGIIX-ATVHPVEESA-N	0	2	349.390	2.727	50	10		EFCALN
CC(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1cc([N+](=O)[O-])ccc1O	ZINC000584904300	479277750	/nfs/dbraw/zinc/27/77/50/479277750.db2.gz	TYIQOVNMKOQECY-USXIJHARSA-N	0	2	334.372	2.515	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1	ZINC000000085970	524392556	/nfs/dbraw/zinc/39/25/56/524392556.db2.gz	NYQNGPHWQJJDTO-XEXQVEHGSA-N	0	2	338.319	2.511	50	10		EFCALN
CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])C(C)C	ZINC000004040213	210105731	/nfs/dbraw/zinc/10/57/31/210105731.db2.gz	UPVQCGYGOPISTK-MRXNPFEDSA-N	0	2	333.384	2.650	50	10	biogenic	EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(F)cc1	ZINC000008969502	211023894	/nfs/dbraw/zinc/02/38/94/211023894.db2.gz	BQSQMAWQPKRTPU-GXDHUFHOSA-N	0	2	325.299	2.609	50	10		EFCALN
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cccs2)C1=O	ZINC000005123739	210394341	/nfs/dbraw/zinc/39/43/41/210394341.db2.gz	ZQEQKCQLCQRCDK-BENRWUELSA-N	0	2	342.376	2.813	50	10		EFCALN
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccco1	ZINC000004819782	210285832	/nfs/dbraw/zinc/28/58/32/210285832.db2.gz	WMBQPAVLDXHRBM-XYOKQWHBSA-N	0	2	327.252	2.695	50	10		EFCALN
Cc1c(C)c2ccc(O)c(C[NH2+][C@@H](CC(C)C)C(=O)[O-])c2oc1=O	ZINC000098038076	300951807	/nfs/dbraw/zinc/95/18/07/300951807.db2.gz	ADDSHZUIJALYMV-AWEZNQCLSA-N	0	2	333.384	2.704	50	10		EFCALN
COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	ZINC000000454316	471362170	/nfs/dbraw/zinc/36/21/70/471362170.db2.gz	NWYKELXDOFRNIE-RAXLEYEMSA-N	0	2	340.310	2.501	50	10		EFCALN
COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	ZINC000000459509	471363665	/nfs/dbraw/zinc/36/36/65/471363665.db2.gz	ZOIAHWKDNZYKNR-GDNBJRDFSA-N	0	2	340.310	2.501	50	10		EFCALN
CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC	ZINC000012661673	471789490	/nfs/dbraw/zinc/78/94/90/471789490.db2.gz	MTYHBWBJOZPTDY-MGPLVRAMSA-N	0	2	333.384	2.650	50	10	biogenic	EFCALN
COc1ccc(Cl)cc1NS(=O)(=O)c1cccc2nonc21	ZINC000014257068	471867217	/nfs/dbraw/zinc/86/72/17/471867217.db2.gz	BFYDOTDHYCHTHH-UHFFFAOYSA-N	0	2	339.760	2.686	50	10		EFCALN
CN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)SC1=S	ZINC000015011571	471885357	/nfs/dbraw/zinc/88/53/57/471885357.db2.gz	GPQWAGPHDAGZFV-FPYGCLRLSA-N	0	2	330.774	2.785	50	10		EFCALN
C[C@@H]1Cc2cccc3c2n1c(=O)c(C(=O)Nc1ccc(N)cc1)c3O	ZINC000299738159	476149639	/nfs/dbraw/zinc/14/96/39/476149639.db2.gz	COGNNUHPNHYQQE-SNVBAGLBSA-N	0	2	335.363	2.659	50	10		EFCALN
CC(C)[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-]	ZINC000006733644	280327269	/nfs/dbraw/zinc/32/72/69/280327269.db2.gz	NDXUDJQPVNVPJV-INIZCTEOSA-N	0	2	345.395	2.576	50	10	biogenic	EFCALN
Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1	ZINC000013616189	301480181	/nfs/dbraw/zinc/48/01/81/301480181.db2.gz	YAQFLHYLHKCYKB-MDWZMJQESA-N	0	2	330.727	2.908	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1Cl	ZINC000000521734	471367529	/nfs/dbraw/zinc/36/75/29/471367529.db2.gz	YENSSQXGEPJOGY-XYOKQWHBSA-N	0	2	330.727	2.908	50	10		EFCALN
COc1ccccc1N1C(=O)NC(=O)C(=Cc2sccc2C)C1=O	ZINC000001253289	471384039	/nfs/dbraw/zinc/38/40/39/471384039.db2.gz	NSHLKVYTYJYWPI-LUAWRHEFSA-N	0	2	342.376	2.936	50	10		EFCALN
O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2	ZINC000005569775	471511110	/nfs/dbraw/zinc/51/11/10/471511110.db2.gz	ASBKQMSDFMKPKF-QPEQYQDCSA-N	0	2	342.738	2.530	50	10		EFCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1	ZINC000017029124	471953120	/nfs/dbraw/zinc/95/31/20/471953120.db2.gz	AJUVLDCYLGGLFU-UVTDQMKNSA-N	0	2	325.324	2.920	50	10		EFCALN
Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000018061702	471967572	/nfs/dbraw/zinc/96/75/72/471967572.db2.gz	ZQAFOFJMKBOXBH-GDNBJRDFSA-N	0	2	339.326	2.713	50	10		EFCALN
Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c(C)c1	ZINC000000440935	1303493276	/nfs/dbraw/zinc/49/32/76/1303493276.db2.gz	YKLIETBMTATDGQ-XNTDXEJSSA-N	0	2	337.379	2.617	50	10		EFCALN
Cc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCN(C)CC3)c2oc1=O	ZINC000020266993	202036490	/nfs/dbraw/zinc/03/64/90/202036490.db2.gz	JUJFKRVAWMOIQY-UHFFFAOYSA-N	0	2	336.819	2.516	50	10		EFCALN
C[C@@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C(=O)[O-]	ZINC000000405961	296134464	/nfs/dbraw/zinc/13/44/64/296134464.db2.gz	AWEFXECHEHYAIJ-LLVKDONJSA-N	0	2	339.347	2.728	50	10	biogenic	EFCALN
CC[C@@H](C)[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000004749672	286808288	/nfs/dbraw/zinc/80/82/88/286808288.db2.gz	XEJBAUCIBQPVLC-HWPZZCPQSA-N	0	2	345.395	2.576	50	10		EFCALN
C[C@H]1Cc2cccc3c2n1c(=O)c(C(=O)Nc1ccc(N)cc1)c3O	ZINC000299738158	300545489	/nfs/dbraw/zinc/54/54/89/300545489.db2.gz	COGNNUHPNHYQQE-JTQLQIEISA-N	0	2	335.363	2.659	50	10		EFCALN
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)c1	ZINC000004209061	301225159	/nfs/dbraw/zinc/22/51/59/301225159.db2.gz	GQTFFEZMTJLLSK-MHWRWJLKSA-N	0	2	336.347	2.675	50	10		EFCALN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1	ZINC000000314031	471347419	/nfs/dbraw/zinc/34/74/19/471347419.db2.gz	KTXKUPYWXHVWAW-RVDMUPIBSA-N	0	2	336.347	2.670	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/C=C/c1ccco1	ZINC000000503516	471366370	/nfs/dbraw/zinc/36/63/70/471366370.db2.gz	FQXKONSZZGCYKY-PPRDQHCASA-N	0	2	326.283	2.641	50	10		EFCALN
CC(=O)N[C@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000002470675	471408063	/nfs/dbraw/zinc/40/80/63/471408063.db2.gz	MZQGNILNUZYNSG-AWEZNQCLSA-N	0	2	327.296	2.667	50	10		EFCALN
O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Br)o1	ZINC000004677276	471470746	/nfs/dbraw/zinc/47/07/46/471470746.db2.gz	QXNWYINLMDURPW-DHZHZOJOSA-N	0	2	333.141	2.504	50	10		EFCALN
COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(F)cc3)C2=O)c1	ZINC000004814839	471474830	/nfs/dbraw/zinc/47/48/30/471474830.db2.gz	AZPNGBOFBNOXEF-DHDCSXOGSA-N	0	2	340.310	2.501	50	10		EFCALN
CCc1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1	ZINC000009329442	471713874	/nfs/dbraw/zinc/71/38/74/471713874.db2.gz	PEEYUMNPSKTPIE-NTCAYCPXSA-N	0	2	342.399	2.547	50	10		EFCALN
CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])[C@H](C)CC	ZINC000011866845	471760435	/nfs/dbraw/zinc/76/04/35/471760435.db2.gz	MTYHBWBJOZPTDY-HWPZZCPQSA-N	0	2	333.384	2.650	50	10		EFCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1C	ZINC000013802026	471843670	/nfs/dbraw/zinc/84/36/70/471843670.db2.gz	LENYZDAWOIGJIV-UKTHLTGXSA-N	0	2	341.342	2.652	50	10		EFCALN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cccc(O)c1	ZINC000016156372	471927357	/nfs/dbraw/zinc/92/73/57/471927357.db2.gz	ILUMUYIEEDZAJT-ZSOIEALJSA-N	0	2	342.738	2.712	50	10		EFCALN
CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc[nH]2)C1=O	ZINC000017043023	471952600	/nfs/dbraw/zinc/95/26/00/471952600.db2.gz	LOTFTNNSSQDDTR-BENRWUELSA-N	0	2	325.324	2.920	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1	ZINC000017029260	471953328	/nfs/dbraw/zinc/95/33/28/471953328.db2.gz	SLRHAGOQJRIGGA-UVTDQMKNSA-N	0	2	325.324	2.540	50	10		EFCALN
O=c1oc2c(cc(Cl)c([O-])c2C[NH+]2CCOCC2)c2c1CCCC2	ZINC000020132307	471987320	/nfs/dbraw/zinc/98/73/20/471987320.db2.gz	INRMSLZELQFEHY-UHFFFAOYSA-N	0	2	349.814	2.863	50	10	aggregator	EFCALN
CC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc([N+](=O)[O-])ccc1O	ZINC000022780500	472020007	/nfs/dbraw/zinc/02/00/07/472020007.db2.gz	TYIQOVNMKOQECY-HYVNUMGLSA-N	0	2	334.372	2.515	50	10		EFCALN
CCCC[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000001891578	282973518	/nfs/dbraw/zinc/97/35/18/282973518.db2.gz	DLDKOKSGPLDRRT-HNNXBMFYSA-N	0	2	345.395	2.720	50	10		EFCALN
CCS(CC)=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O	ZINC000012436919	211379665	/nfs/dbraw/zinc/37/96/65/211379665.db2.gz	BFPGNLVICMDSCJ-UHFFFAOYSA-N	0	2	342.420	2.904	50	10		EFCALN
CC(C)C[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000000101181	279002388	/nfs/dbraw/zinc/00/23/88/279002388.db2.gz	FKCINNAUPBOGSI-OAHLLOKOSA-N	0	2	345.395	2.576	50	10	biogenic	EFCALN
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1	ZINC000005024956	288539189	/nfs/dbraw/zinc/53/91/89/288539189.db2.gz	AKMXYLWZHUBONQ-WJDWOHSUSA-N	0	2	336.347	2.621	50	10		EFCALN
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1C	ZINC000009168130	301035357	/nfs/dbraw/zinc/03/53/57/301035357.db2.gz	WAPXLKHHEZFOOQ-MHWRWJLKSA-N	0	2	337.379	2.617	50	10		EFCALN
O=S(=O)(Nc1ccc(OC(F)F)cc1)c1cccc2nonc21	ZINC000000157038	471329366	/nfs/dbraw/zinc/32/93/66/471329366.db2.gz	DPXYQJMFUJXDRV-UHFFFAOYSA-N	0	2	341.295	2.625	50	10		EFCALN
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	ZINC000000188897	471332730	/nfs/dbraw/zinc/33/27/30/471332730.db2.gz	QGMHGXKUPAOJJV-LFIBNONCSA-N	0	2	336.347	2.670	50	10		EFCALN
COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O	ZINC000000435651	471360467	/nfs/dbraw/zinc/36/04/67/471360467.db2.gz	XDZDKFFIWPRPHF-ZROIWOOFSA-N	0	2	346.745	2.949	50	10		EFCALN
Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)s1	ZINC000000450842	471361115	/nfs/dbraw/zinc/36/11/15/471361115.db2.gz	WFPXHTSKELTGHL-JYRVWZFOSA-N	0	2	330.340	2.862	50	10		EFCALN
COc1ccccc1N1C(=O)NC(=O)C(=CC=Cc2ccccc2)C1=O	ZINC000000492958	471366723	/nfs/dbraw/zinc/36/67/23/471366723.db2.gz	QPXDYLZDZWFMHL-UNRYZTPYSA-N	0	2	348.358	2.918	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3sccc3C)C2=O)cc1	ZINC000002847486	471424836	/nfs/dbraw/zinc/42/48/36/471424836.db2.gz	DZXCXTPGRHNITR-UKTHLTGXSA-N	0	2	342.376	2.732	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)s3)C2=O)cc1	ZINC000002847488	471425582	/nfs/dbraw/zinc/42/55/82/471425582.db2.gz	JUBIVLJMMPRADV-NTEUORMPSA-N	0	2	342.376	2.732	50	10		EFCALN
Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1	ZINC000003894092	471456821	/nfs/dbraw/zinc/45/68/21/471456821.db2.gz	RGGZADXHCAIXDX-LFIBNONCSA-N	0	2	335.363	2.882	50	10		EFCALN
O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cc1	ZINC000016488305	471938773	/nfs/dbraw/zinc/93/87/73/471938773.db2.gz	AJFBGARPDQIPDR-GXDHUFHOSA-N	0	2	341.754	2.919	50	10		EFCALN
Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)s1	ZINC000000086675	525959970	/nfs/dbraw/zinc/95/99/70/525959970.db2.gz	KBIIPVNYIYXFOH-FLIBITNWSA-N	0	2	330.340	2.862	50	10		EFCALN
Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	ZINC000100146560	219092168	/nfs/dbraw/zinc/09/21/68/219092168.db2.gz	BRORETTZSUVQML-RAXLEYEMSA-N	0	2	339.326	2.713	50	10		EFCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc(F)cc1	ZINC000100401572	219098500	/nfs/dbraw/zinc/09/85/00/219098500.db2.gz	PQNINNHVZCQCNQ-ZROIWOOFSA-N	0	2	343.289	2.544	50	10		EFCALN
CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C)c1	ZINC000101469850	219128497	/nfs/dbraw/zinc/12/84/97/219128497.db2.gz	HZDIIPHAEGVWBG-FVGNFYTDSA-N	0	2	335.367	2.944	50	10		EFCALN
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc[nH]1	ZINC000005092108	210388764	/nfs/dbraw/zinc/38/87/64/210388764.db2.gz	FRHZGIUVBSUZBJ-WQLSENKSSA-N	0	2	349.268	2.700	50	10		EFCALN
CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc21	ZINC000004750417	210271152	/nfs/dbraw/zinc/27/11/52/210271152.db2.gz	SEHBFCYPSJODMO-UHFFFAOYSA-N	0	2	333.394	2.695	50	10		EFCALN
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(O)c(O)c1	ZINC000008742885	304655402	/nfs/dbraw/zinc/65/54/02/304655402.db2.gz	MKNIVHULQGCZFQ-GHXNOFRVSA-N	0	2	342.282	2.744	50	10		EFCALN
Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1C	ZINC000008914822	301035569	/nfs/dbraw/zinc/03/55/69/301035569.db2.gz	CRIISHUYFZPAIR-XNTDXEJSSA-N	0	2	337.379	2.821	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000000179649	471331555	/nfs/dbraw/zinc/33/15/55/471331555.db2.gz	UGHYDYJIWDHSBQ-SFQUDFHCSA-N	0	2	349.390	2.727	50	10		EFCALN
COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O	ZINC000000191764	471332888	/nfs/dbraw/zinc/33/28/88/471332888.db2.gz	SADPYVRKOCVCKO-SDNWHVSQSA-N	0	2	336.347	2.670	50	10		EFCALN
O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2	ZINC000000344828	471349922	/nfs/dbraw/zinc/34/99/22/471349922.db2.gz	OJFSYFMRKCXGDD-AWNIVKPZSA-N	0	2	342.738	2.530	50	10		EFCALN
O=S(=O)(Nc1cccc2cccnc21)c1cccc2nonc21	ZINC000000414676	471355830	/nfs/dbraw/zinc/35/58/30/471355830.db2.gz	NBUOKBCSWUSEGP-UHFFFAOYSA-N	0	2	326.337	2.572	50	10		EFCALN
COc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)cc1	ZINC000000493818	471366157	/nfs/dbraw/zinc/36/61/57/471366157.db2.gz	NSQLJPXCUUCLES-BDKUJZOCSA-N	0	2	348.358	2.918	50	10		EFCALN
CCCCCCNC=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000005845371	471522989	/nfs/dbraw/zinc/52/29/89/471522989.db2.gz	ORJZHSXXUNXIPN-VBKFSLOCSA-N	0	2	343.427	2.940	50	10		EFCALN
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)cc1	ZINC000017044339	471952652	/nfs/dbraw/zinc/95/26/52/471952652.db2.gz	HWHNBSBAEKIDEN-GXDHUFHOSA-N	0	2	339.351	2.525	50	10		EFCALN
COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)c2nonc21	ZINC000032579210	472444246	/nfs/dbraw/zinc/44/42/46/472444246.db2.gz	STXISRNNWZNLPC-UHFFFAOYSA-N	0	2	339.760	2.686	50	10		EFCALN
CC[C@@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c(C)c(C)c(=O)oc21)C(=O)[O-]	ZINC000035686311	213047512	/nfs/dbraw/zinc/04/75/12/213047512.db2.gz	JYHKKWAJHJKKMO-RFAUZJTJSA-N	0	2	333.384	2.704	50	10		EFCALN
COc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2C)C1=O	ZINC000008971294	211024190	/nfs/dbraw/zinc/02/41/90/211024190.db2.gz	IZDAEEJSGCCKRR-BENRWUELSA-N	0	2	325.324	2.540	50	10		EFCALN
Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	ZINC000003894097	135661152	/nfs/dbraw/zinc/66/11/52/135661152.db2.gz	PYUSZIKCGINRMK-RVDMUPIBSA-N	0	2	335.363	2.882	50	10		EFCALN
CC[C@H](C)[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-]	ZINC000004749673	287752244	/nfs/dbraw/zinc/75/22/44/287752244.db2.gz	XEJBAUCIBQPVLC-QFYYESIMSA-N	0	2	345.395	2.576	50	10		EFCALN
CC(C)[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-]	ZINC000000044740	280327345	/nfs/dbraw/zinc/32/73/45/280327345.db2.gz	NMRFVFDGPIFWRI-INIZCTEOSA-N	0	2	341.363	2.851	50	10	biogenic	EFCALN
COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(F)cc3)C2=O)cc1	ZINC000004815250	295155802	/nfs/dbraw/zinc/15/58/02/295155802.db2.gz	FTDNOXRJLNAGAJ-GDNBJRDFSA-N	0	2	340.310	2.501	50	10		EFCALN
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)cc1	ZINC000014011217	304656819	/nfs/dbraw/zinc/65/68/19/304656819.db2.gz	OPKIDFUVRSDRPF-NTEUORMPSA-N	0	2	342.738	2.712	50	10		EFCALN
N=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC=NN21	ZINC000004679973	303232511	/nfs/dbraw/zinc/23/25/11/303232511.db2.gz	OELCDKYLAZWTPD-HNTMTZMXSA-N	0	2	341.179	2.948	50	10		EFCALN
COC(=O)CSc1sc(C(=O)OC)c(O)c1C(F)(F)F	ZINC000000099026	471323289	/nfs/dbraw/zinc/32/32/89/471323289.db2.gz	HACRDSTWVCAUQY-UHFFFAOYSA-N	0	2	330.305	2.524	50	10		EFCALN
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)cc1	ZINC000004704224	471471852	/nfs/dbraw/zinc/47/18/52/471471852.db2.gz	KJJAPAGOCKTXCV-ZROIWOOFSA-N	0	2	326.377	2.977	50	10		EFCALN
CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O)cc2)C1=O	ZINC000004724613	471472179	/nfs/dbraw/zinc/47/21/79/471472179.db2.gz	QGKIUBRRJJTFJK-PTNGSMBKSA-N	0	2	336.347	2.621	50	10		EFCALN
Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3C)C2=O)c1	ZINC000006886682	471576273	/nfs/dbraw/zinc/57/62/73/471576273.db2.gz	GHVQTLFJGZGHMU-PTNGSMBKSA-N	0	2	335.363	2.882	50	10		EFCALN
Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)s1	ZINC000012462524	471776105	/nfs/dbraw/zinc/77/61/05/471776105.db2.gz	KBIIPVNYIYXFOH-DHZHZOJOSA-N	0	2	330.340	2.862	50	10		EFCALN
COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	ZINC000015659258	471913067	/nfs/dbraw/zinc/91/30/67/471913067.db2.gz	QGMHGXKUPAOJJV-WJDWOHSUSA-N	0	2	336.347	2.670	50	10		EFCALN
COc1ccc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000015659690	471913365	/nfs/dbraw/zinc/91/33/65/471913365.db2.gz	ZPYBHSKINCMXGZ-JYRVWZFOSA-N	0	2	346.745	2.949	50	10		EFCALN
O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccccc1O	ZINC000015659725	471913618	/nfs/dbraw/zinc/91/36/18/471913618.db2.gz	KLMLCRBAIFFURK-XFFZJAGNSA-N	0	2	332.718	2.646	50	10		EFCALN
COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O	ZINC000000063169	524321402	/nfs/dbraw/zinc/32/14/02/524321402.db2.gz	ZMTNTLOFUPYDEK-RVDMUPIBSA-N	0	2	336.347	2.670	50	10		EFCALN
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1	ZINC000000175442	1301709918	/nfs/dbraw/zinc/70/99/18/1301709918.db2.gz	MNEQBEAHIJMPEB-FOWTUZBSSA-N	0	2	336.347	2.752	50	10		EFCALN