smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000004542510	210218065	/nfs/dbraw/zinc/21/80/65/210218065.db2.gz	ZQLMPMHVTTUBSB-UHFFFAOYSA-N	1	0	330.451	4.822	50	30		EJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@H]4CC)[C@H]3C[C@H]12	ZINC000004028570	210103674	/nfs/dbraw/zinc/10/36/74/210103674.db2.gz	BYMRGAVEJANVRN-MWDFQMAHSA-N	1	0	345.527	4.565	50	30	biogenic	EJEARO
C=CCN1c2ccccc2C=C/C1=C\c1sc2ccccc2[n+]1C	ZINC000003656637	132394163	/nfs/dbraw/zinc/39/41/63/132394163.db2.gz	FLSAOEWYSPDJFC-UHFFFAOYSA-N	1	0	331.464	4.786	50	30		EJEARO
CCc1ccc(C(=O)C[n+]2ccc(C=Cc3ccccc3)cc2)cc1	ZINC000026441340	523879656	/nfs/dbraw/zinc/87/96/56/523879656.db2.gz	MRLRHOQSMLKMJN-CMDGGOBGSA-N	1	0	328.435	4.590	50	30		EJEARO
[NH2+]=C(Cc1cccc2ccccc21)NOC(=O)CCC1CCCCC1	ZINC000004845405	526815299	/nfs/dbraw/zinc/81/52/99/526815299.db2.gz	PEUKSRFBHBWFHT-UHFFFAOYSA-N	1	0	338.451	4.558	50	30		EJEARO
CCCCCCCSc1cc(OC)c(CC[NH+](C)C)cc1OC	ZINC000002049879	563419471	/nfs/dbraw/zinc/41/94/71/563419471.db2.gz	UUPAPYGETUCQQY-UHFFFAOYSA-N	1	0	339.545	4.870	50	30		EJEARO
CCc1cc2c(cc1C(=O)C[n+]1ccccc1)C(C)(C)CCC2(C)C	ZINC000002256225	563428093	/nfs/dbraw/zinc/42/80/93/563428093.db2.gz	VPCLRYONQKRYIY-UHFFFAOYSA-N	1	0	336.499	4.768	50	30		EJEARO
N#CC1CC[NH+](C2CCN(c3cccc(-c4ccccc4)c3)CC2)CC1	ZINC000020992404	563860552	/nfs/dbraw/zinc/86/05/52/563860552.db2.gz	HZFGXGCEQUJAFI-UHFFFAOYSA-N	1	0	345.490	4.558	50	30		EJEARO
CCCCCCCCc1c(C)cc(C)cc1OC[C@H](O)C[NH2+]C(C)C	ZINC000100659177	563982694	/nfs/dbraw/zinc/98/26/94/563982694.db2.gz	ZVMAGOAYHSNCQK-HXUWFJFHSA-N	1	0	349.559	4.944	50	30		EJEARO
CCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1	ZINC000100733675	563982734	/nfs/dbraw/zinc/98/27/34/563982734.db2.gz	ISDWSPPXLDAGOD-UHFFFAOYSA-N	1	0	334.524	4.947	50	30		EJEARO
N#Cc1c(Cl)cccc1NC[C@H](c1cccs1)[NH+]1CCCC1	ZINC000014233231	563983597	/nfs/dbraw/zinc/98/35/97/563983597.db2.gz	PEIOHYVQUKBIQU-MRXNPFEDSA-N	1	0	331.872	4.522	50	30		EJEARO
C=CCOc1cc(Cl)c(C[NH2+][C@H]2CCCC[C@@H]2C)cc1OCC	ZINC000002886037	564035999	/nfs/dbraw/zinc/03/59/99/564035999.db2.gz	FKFUXXZCMLHBJY-YOEHRIQHSA-N	1	0	337.891	4.972	50	30		EJEARO
C[NH+](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000257356076	564055910	/nfs/dbraw/zinc/05/59/10/564055910.db2.gz	FOHROIQXEIGZAS-ZCPXKWAGSA-N	1	0	329.528	4.839	50	30		EJEARO
CCC1([C@@](O)(C#CC[NH+]2CCCCCC2)c2ccccc2)CCCC1	ZINC000001767744	564074718	/nfs/dbraw/zinc/07/47/18/564074718.db2.gz	TZPYZVAVKFJQAT-HSZRJFAPSA-N	1	0	339.523	4.724	50	30		EJEARO
CC(C)[NH+](CC#C[C@](O)(c1ccccc1)C1CCCCC1)C(C)C	ZINC000001825614	564074755	/nfs/dbraw/zinc/07/47/55/564074755.db2.gz	DSNLZFXGLZSOFH-QFIPXVFZSA-N	1	0	327.512	4.577	50	30		EJEARO
N#CC1(CCC[N@H+]2CC=C(c3ccccc3Cl)CC2)CCOCC1	ZINC000252482723	564119207	/nfs/dbraw/zinc/11/92/07/564119207.db2.gz	DMKRPKABIVJMLT-UHFFFAOYSA-N	1	0	344.886	4.530	50	30		EJEARO
C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(-c2cccc(C#N)c2)cc1	ZINC000328587240	564136524	/nfs/dbraw/zinc/13/65/24/564136524.db2.gz	LYGWBBBSKRRGCC-MRXNPFEDSA-N	1	0	347.462	4.585	50	30		EJEARO
C=CCOc1cc(Cl)c(C[NH2+][C@@H]2CCCC[C@H]2C)cc1OCC	ZINC000002886036	209936699	/nfs/dbraw/zinc/93/66/99/209936699.db2.gz	FKFUXXZCMLHBJY-RHSMWYFYSA-N	1	0	337.891	4.972	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[NH+]2CCC(c3ccncc3)CC2)o1	ZINC000072418874	216208058	/nfs/dbraw/zinc/20/80/58/216208058.db2.gz	GYLWNQHRHNPNFD-UHFFFAOYSA-N	1	0	343.430	4.593	50	30		EJEARO
C[C@H]1CN(Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1	ZINC000225432637	201034775	/nfs/dbraw/zinc/03/47/75/201034775.db2.gz	CGHGFJUXKTXRFT-KXBFYZLASA-N	1	0	340.492	4.511	50	30		EJEARO
COc1ccc([C@H]2CCCCC[N@@H+]2Cc2cc(C#N)ccc2F)cc1	ZINC000022516432	212303368	/nfs/dbraw/zinc/30/33/68/212303368.db2.gz	OYOPOQUEHCSFQU-OAQYLSRUSA-N	1	0	338.426	4.823	50	30		EJEARO
COc1ccc([C@@H]2CCCCC[N@@H+]2Cc2cc(C#N)ccc2F)cc1	ZINC000022516427	212302956	/nfs/dbraw/zinc/30/29/56/212302956.db2.gz	OYOPOQUEHCSFQU-NRFANRHFSA-N	1	0	338.426	4.823	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)o1	ZINC000215795836	241147163	/nfs/dbraw/zinc/14/71/63/241147163.db2.gz	BMGNAMFSYOCANY-OAQYLSRUSA-N	1	0	343.430	4.940	50	30		EJEARO
CCC[NH+]1CCC(N=Nc2cc(C(F)(F)F)ccc2Cl)CC1	ZINC000006046989	201671730	/nfs/dbraw/zinc/67/17/30/201671730.db2.gz	YVDJEZUVMGGUJC-UHFFFAOYSA-N	1	0	333.785	4.633	50	30		EJEARO
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)[NH+](C)C	ZINC000103640448	204085222	/nfs/dbraw/zinc/08/52/22/204085222.db2.gz	BYBHBTCYJMUUDZ-VQTJNVASSA-N	1	0	329.569	4.751	50	30		EJEARO
C=CCOc1c(Cl)cc(C[N@H+](C)[C@@H](C)c2cccnc2)cc1OC	ZINC000055074022	258014605	/nfs/dbraw/zinc/01/46/05/258014605.db2.gz	YZEPOMHMGJWRNJ-AWEZNQCLSA-N	1	0	346.858	4.501	50	30		EJEARO
C=CCc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(OC)c1OCC	ZINC000013731155	258017202	/nfs/dbraw/zinc/01/72/02/258017202.db2.gz	IMLDAYCQJOAZOS-INIZCTEOSA-N	1	0	325.452	4.673	50	30		EJEARO
C=C(C)[C@@H]1CC=C(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)CC1	ZINC000020111996	518641743	/nfs/dbraw/zinc/64/17/43/518641743.db2.gz	PLOVIPQADIIILX-MFJULSPGSA-N	1	0	336.523	4.620	50	30	biogenic	EJEARO
C=CCOc1ccccc1C[NH2+][C@H](C)c1cnn(-c2ccccc2)c1C	ZINC000012708931	519072871	/nfs/dbraw/zinc/07/28/71/519072871.db2.gz	ZIJVEEFPDSXWIJ-QGZVFWFLSA-N	1	0	347.462	4.596	50	30		EJEARO
CN[C@@]1(c2ccccc2Cl)CCC/C(=C\c2cccs2)C1=O	ZINC000034781213	563919658	/nfs/dbraw/zinc/91/96/58/563919658.db2.gz	KQBLYDZKTIEVTF-QFQMRYFISA-N	1	0	331.868	4.653	50	30		EJEARO
N#Cc1c(Cl)cccc1NC[C@@H](c1cccs1)[NH+]1CCCC1	ZINC000014233235	563983583	/nfs/dbraw/zinc/98/35/83/563983583.db2.gz	PEIOHYVQUKBIQU-INIZCTEOSA-N	1	0	331.872	4.522	50	30		EJEARO
O=C(C[n+]1cccc2cc(Cl)ccc21)c1ccc2c(c1)CCCC2	ZINC000001668733	564003610	/nfs/dbraw/zinc/00/36/10/564003610.db2.gz	QMBIEOBXMVKBFX-UHFFFAOYSA-N	1	0	336.842	4.542	50	30		EJEARO
C=CC[NH+](CC=C)CCCOc1ccc(OCc2ccccc2)cc1	ZINC000002839417	564036431	/nfs/dbraw/zinc/03/64/31/564036431.db2.gz	XEOAGCNNNMPKLF-UHFFFAOYSA-N	1	0	337.463	4.709	50	30		EJEARO
C[NH+](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000257356075	564055923	/nfs/dbraw/zinc/05/59/23/564055923.db2.gz	FOHROIQXEIGZAS-PMHZBBCSSA-N	1	0	329.528	4.839	50	30		EJEARO
CC(C)[NH+](CC#C[C@@](O)(c1ccccc1)C1CCCCC1)C(C)C	ZINC000001825613	564074769	/nfs/dbraw/zinc/07/47/69/564074769.db2.gz	DSNLZFXGLZSOFH-JOCHJYFZSA-N	1	0	327.512	4.577	50	30		EJEARO
CN(C)c1ccc(/N=C/c2ccc3c4ccccc4ccc3[n+]2C)cc1	ZINC000002156516	564076056	/nfs/dbraw/zinc/07/60/56/564076056.db2.gz	WNXVMUSLXZLDPD-UHFFFAOYSA-N	1	0	340.450	4.634	50	30		EJEARO
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[N@@H+](C)[C@@H](c2ccccc2)[C@@H]1C	ZINC000239338946	564088087	/nfs/dbraw/zinc/08/80/87/564088087.db2.gz	LLVHGGXMXPNCGC-NQDIBGKZSA-N	1	0	335.491	4.994	50	30		EJEARO
Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12	ZINC000005681137	564093300	/nfs/dbraw/zinc/09/33/00/564093300.db2.gz	GDTNNSXRMGINAU-UHFFFAOYSA-N	1	0	338.430	4.986	50	30		EJEARO
C=CCC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1ccc(C)cc1C	ZINC000036099007	564096000	/nfs/dbraw/zinc/09/60/00/564096000.db2.gz	YYZDSJJJGKQNBG-JOCHJYFZSA-N	1	0	341.470	4.772	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H]2c2ccccn2)o1	ZINC000072171436	216062551	/nfs/dbraw/zinc/06/25/51/216062551.db2.gz	ONCRFRPEZNYAOU-HXUWFJFHSA-N	1	0	329.403	4.550	50	30		EJEARO
C=CCc1cc(C[NH2+][C@H](C)c2ccccc2)cc(OC)c1OCC	ZINC000013731158	258017273	/nfs/dbraw/zinc/01/72/73/258017273.db2.gz	IMLDAYCQJOAZOS-MRXNPFEDSA-N	1	0	325.452	4.673	50	30		EJEARO
C[C@H](NC(=O)C1CC[NH+](C)CC1)c1ccc(-c2cccc(C#N)c2)cc1	ZINC000328587239	525918514	/nfs/dbraw/zinc/91/85/14/525918514.db2.gz	LYGWBBBSKRRGCC-INIZCTEOSA-N	1	0	347.462	4.585	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[N@H+]2CCC[C@@H](C(F)(F)F)C2)cc1	ZINC000014855774	564025000	/nfs/dbraw/zinc/02/50/00/564025000.db2.gz	HXTMUXPUZGDDIW-GOSISDBHSA-N	1	0	344.380	5.000	50	30		EJEARO
[NH2+]=C(Nc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1	ZINC000006321464	564084978	/nfs/dbraw/zinc/08/49/78/564084978.db2.gz	YVIRBKVHDITBNP-UHFFFAOYSA-N	1	0	332.247	4.761	50	30		EJEARO
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@@H]1C	ZINC000239338948	564088091	/nfs/dbraw/zinc/08/80/91/564088091.db2.gz	LLVHGGXMXPNCGC-XZAVUURCSA-N	1	0	335.491	4.994	50	30		EJEARO
Cc1ccc([C@H](CCCC#N)[NH2+]C[C@@H]2CCCO[C@H]2C(C)C)cc1	ZINC000252536148	564120549	/nfs/dbraw/zinc/12/05/49/564120549.db2.gz	HRKIAYRJMPVMFS-ACRUOGEOSA-N	1	0	328.500	4.771	50	30		EJEARO
C[C@@H]([NH2+][C@@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1	ZINC000595045956	564177011	/nfs/dbraw/zinc/17/70/11/564177011.db2.gz	WQMBBTXTOMOUNU-SJKOYZFVSA-N	1	0	327.378	4.619	50	30		EJEARO
C[N+](C)(CC(=O)c1ccc(Cl)cc1)CC12CC3CC(CC(C3)C1)C2	ZINC000012371963	201841596	/nfs/dbraw/zinc/84/15/96/201841596.db2.gz	VCWSHMFYVVAOIZ-UHFFFAOYSA-N	1	0	346.922	4.816	50	30		EJEARO
CCOc1ccc2[nH+]c3cc(/N=C/c4ccco4)ccc3c(N)c2c1	ZINC000036089811	213061745	/nfs/dbraw/zinc/06/17/45/213061745.db2.gz	UBZYXGKCPPTJDU-WSDLNYQXSA-N	1	0	331.375	4.713	50	30		EJEARO
C=C(C)CC[C@@H](C)[NH+]1CCC(CO)(Cc2ccccc2Cl)CC1	ZINC000023153558	212357133	/nfs/dbraw/zinc/35/71/33/212357133.db2.gz	UFKRNYYBQDXLLK-QGZVFWFLSA-N	1	0	335.919	4.702	50	30		EJEARO
C=CCc1ccc(OCCCCC[NH+]2CCC(C)CC2)c(OC)c1	ZINC000003906281	519135468	/nfs/dbraw/zinc/13/54/68/519135468.db2.gz	MQTHJNMKFYHZQJ-UHFFFAOYSA-N	1	0	331.500	4.705	50	30		EJEARO
CCCCCCCSc1cc(OC)c(CC[NH2+]C)cc1OC	ZINC000002049878	563419440	/nfs/dbraw/zinc/41/94/40/563419440.db2.gz	QHYGSNAGFBDJNF-UHFFFAOYSA-N	1	0	325.518	4.528	50	30		EJEARO
O=C(C[n+]1cc2ccccc2cc1Cc1ccccc1)c1ccccc1	ZINC000002810101	563451584	/nfs/dbraw/zinc/45/15/84/563451584.db2.gz	GPZIISNHHDARLC-UHFFFAOYSA-N	1	0	338.430	4.601	50	30		EJEARO
CCCCCCCC[n+]1c(C)n(CC)c2ccc(C(=O)OCC)cc21	ZINC000002895885	563462441	/nfs/dbraw/zinc/46/24/41/563462441.db2.gz	GCCVZBDVTUZQRQ-UHFFFAOYSA-N	1	0	345.507	4.794	50	30		EJEARO
C=CCN/C(=[NH+]\CC=C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	ZINC000003145407	563474323	/nfs/dbraw/zinc/47/43/23/563474323.db2.gz	GMMFMJSDLWKAKW-UHFFFAOYSA-N	1	0	328.500	4.695	50	30		EJEARO
N#Cc1ccc(F)c(C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)c1	ZINC000032901353	563786801	/nfs/dbraw/zinc/78/68/01/563786801.db2.gz	RSUGHJKOMOHXLA-QFIPXVFZSA-N	1	0	330.406	4.771	50	30		EJEARO
N#CCC[C@@](C#N)(c1ccccc1)C1CC[NH+](Cc2ccccc2)CC1	ZINC000033607451	563916250	/nfs/dbraw/zinc/91/62/50/563916250.db2.gz	DYAREKOTPJQVFN-HSZRJFAPSA-N	1	0	343.474	4.664	50	30		EJEARO
CCC(C)(C)[N@H+](CCC#N)Cc1ccc(OCc2ccccn2)cc1	ZINC000097164335	563968474	/nfs/dbraw/zinc/96/84/74/563968474.db2.gz	GVBOJVCLQJIADL-UHFFFAOYSA-N	1	0	337.467	4.565	50	30		EJEARO
C[C@H](Cc1c[nH]c2ccc(Cl)cc12)/[NH+]=C/c1ccc(N(C)C)cc1	ZINC000000053117	563970655	/nfs/dbraw/zinc/97/06/55/563970655.db2.gz	OLMYSIMMFFTHPX-LVCXCXRVSA-N	1	0	339.870	4.937	50	30		EJEARO
Cn1cccc1[C@H]1CCC[N@@H+]1Cc1ccc(-c2ccccc2C#N)cc1	ZINC000014198606	563983416	/nfs/dbraw/zinc/98/34/16/563983416.db2.gz	ARRRGEDQKDXFEV-HSZRJFAPSA-N	1	0	341.458	4.901	50	30		EJEARO
C[C@@H]1c2cccn2CC[N@H+]1Cc1ccc(-c2ccccc2C#N)cc1	ZINC000014198608	563983433	/nfs/dbraw/zinc/98/34/33/563983433.db2.gz	VGYOGKUDHINEII-QGZVFWFLSA-N	1	0	327.431	4.604	50	30		EJEARO
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1Nc1cc[nH+]cc1	ZINC000005265564	564001729	/nfs/dbraw/zinc/00/17/29/564001729.db2.gz	QOSUTQWLPQUMRH-UHFFFAOYSA-N	1	0	341.418	4.572	50	30		EJEARO
CCC[N+](CC#Cc1ccccc1)(CC#Cc1ccccc1)CCC	ZINC000001836488	564088762	/nfs/dbraw/zinc/08/87/62/564088762.db2.gz	DFIQUMULEJTNEH-UHFFFAOYSA-N	1	0	330.495	4.727	50	30		EJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@H]4CC)[C@H]3C[C@@H]12	ZINC000252693312	564124948	/nfs/dbraw/zinc/12/49/48/564124948.db2.gz	BYMRGAVEJANVRN-CFBOQIOASA-N	1	0	345.527	4.565	50	30	biogenic	EJEARO
C[N@H+](Cc1ccc(C#N)cc1)[C@H](c1ccccc1)c1ccc(F)cc1	ZINC000057758756	564155720	/nfs/dbraw/zinc/15/57/20/564155720.db2.gz	PZUCOWFPNCFPKU-JOCHJYFZSA-N	1	0	330.406	4.919	50	30		EJEARO
C=CCn1c(C)[n+](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21	ZINC000003251878	564156586	/nfs/dbraw/zinc/15/65/86/564156586.db2.gz	JMJUWRNWSCCABJ-UHFFFAOYSA-N	1	0	347.482	4.604	50	30		EJEARO
C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1nc(Cc2ccccc2)no1	ZINC000023541179	212381997	/nfs/dbraw/zinc/38/19/97/212381997.db2.gz	WTEZXYOFECJEEB-PMACEKPBSA-N	1	0	349.478	4.702	50	30		EJEARO
Cn1cccc1[C@@H]1CCC[N@@H+]1Cc1ccc(-c2ccccc2C#N)cc1	ZINC000014198605	211709152	/nfs/dbraw/zinc/70/91/52/211709152.db2.gz	ARRRGEDQKDXFEV-QHCPKHFHSA-N	1	0	341.458	4.901	50	30		EJEARO
CC1=CC(=C2C=CC(=[NH+]C3=NCCCS3)C=C2)Nc2ccccc21	ZINC000009157931	211047195	/nfs/dbraw/zinc/04/71/95/211047195.db2.gz	UYIMALZMFBYBKI-UHFFFAOYSA-N	1	0	333.460	4.829	50	30		EJEARO
C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1	ZINC000004980530	210348503	/nfs/dbraw/zinc/34/85/03/210348503.db2.gz	VDEJSFDVGJNPGF-GOSISDBHSA-N	1	0	330.903	4.765	50	30		EJEARO
CC(C)[NH+]=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1	ZINC000006417149	519664663	/nfs/dbraw/zinc/66/46/63/519664663.db2.gz	IPURTGGCIASEME-UHFFFAOYSA-N	1	0	336.266	4.769	50	30		EJEARO
CCCC[N+](C)(C)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000067192402	521255407	/nfs/dbraw/zinc/25/54/07/521255407.db2.gz	GULFIFKYCQBHAX-HSZRJFAPSA-N	1	0	342.547	4.725	50	30		EJEARO
O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc2ccccc2c1	ZINC000005572563	563540812	/nfs/dbraw/zinc/54/08/12/563540812.db2.gz	JJCPTCMZFYYAOA-UHFFFAOYSA-N	1	0	349.413	4.712	50	30		EJEARO
Cc1ccc([C@H](CCCC#N)[NH2+]C[C@H]2CCCO[C@H]2C(C)C)cc1	ZINC000252536149	564120539	/nfs/dbraw/zinc/12/05/39/564120539.db2.gz	HRKIAYRJMPVMFS-HKBOAZHASA-N	1	0	328.500	4.771	50	30		EJEARO
C=CCC1(O)[C@H](C)[C@H](c2ccccc2)[NH+](C)[C@@H](c2ccccc2)[C@H]1C	ZINC000013517332	564128989	/nfs/dbraw/zinc/12/89/89/564128989.db2.gz	LLVHGGXMXPNCGC-MCEIDBOGSA-N	1	0	335.491	4.994	50	30		EJEARO
Cc1ccc([C@H]([NH2+]CCCC2(C#N)CCOCC2)c2ccccc2)cc1	ZINC000328589335	564136664	/nfs/dbraw/zinc/13/66/64/564136664.db2.gz	WACJZXOTTZFPSU-JOCHJYFZSA-N	1	0	348.490	4.775	50	30		EJEARO
C[C@@H](Cc1c[nH]c2ccc(Cl)cc12)/[NH+]=C/c1ccc(N(C)C)cc1	ZINC000000053115	209391721	/nfs/dbraw/zinc/39/17/21/209391721.db2.gz	OLMYSIMMFFTHPX-OFJBCHTGSA-N	1	0	339.870	4.937	50	30		EJEARO
CC1(C)CCC[C@](C)(C#CC[NH+]2CCC(Cc3ccccc3)CC2)O1	ZINC000012402420	211369126	/nfs/dbraw/zinc/36/91/26/211369126.db2.gz	KUCFNANUPHJRDX-HSZRJFAPSA-N	1	0	339.523	4.682	50	30		EJEARO
C=CC[N@H+](Cc1cccs1)Cc1c(O)ccc2ccc(OC)cc21	ZINC000012979405	258017577	/nfs/dbraw/zinc/01/75/77/258017577.db2.gz	JPEXVZLHEXNHQY-UHFFFAOYSA-N	1	0	339.460	4.804	50	30		EJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@@H]4CC)[C@H]3C[C@@H]12	ZINC000217395257	534452940	/nfs/dbraw/zinc/45/29/40/534452940.db2.gz	BYMRGAVEJANVRN-DJIXWYQQSA-N	1	0	345.527	4.565	50	30	biogenic	EJEARO
CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO	ZINC000064858897	563957167	/nfs/dbraw/zinc/95/71/67/563957167.db2.gz	HTJSZHKGNMXZJN-YIVRLKKSSA-N	1	0	327.553	4.704	50	30	in-vitro	EJEARO
COc1ccc(C(=NCc2ccccc2)c2ccc(OC)cc2)cc1	ZINC000000501249	563339080	/nfs/dbraw/zinc/33/90/80/563339080.db2.gz	IZZONQFQTGCWNC-UHFFFAOYSA-N	1	0	331.415	4.741	50	30		EJEARO
O=C(C[n+]1cccc2ccccc21)c1ccc2c(c1)Cc1ccccc1-2	ZINC000002854217	563456010	/nfs/dbraw/zinc/45/60/10/563456010.db2.gz	YYUPGSPNXFBOJX-UHFFFAOYSA-N	1	0	336.414	4.581	50	30		EJEARO
C[C@@H]1CCCC[N@@H+]1Cc1ccccc1CNc1cccc(F)c1C#N	ZINC000071954908	563854316	/nfs/dbraw/zinc/85/43/16/563854316.db2.gz	QFECTACDIVKBPP-MRXNPFEDSA-N	1	0	337.442	4.684	50	30		EJEARO
C[C@H]1CCCC[N@@H+]1Cc1ccccc1CNc1cccc(F)c1C#N	ZINC000071954909	563854415	/nfs/dbraw/zinc/85/44/15/563854415.db2.gz	QFECTACDIVKBPP-INIZCTEOSA-N	1	0	337.442	4.684	50	30		EJEARO
O=C(C[n+]1cccc2cc(Cl)ccc21)c1ccc2ccccc2c1	ZINC000001667308	564003615	/nfs/dbraw/zinc/00/36/15/564003615.db2.gz	APWUVRCTUKHQOU-UHFFFAOYSA-N	1	0	332.810	4.817	50	30		EJEARO
C[N@H+](Cc1ccc(-c2ccccc2C#N)cc1)Cc1cccc(F)c1	ZINC000012912468	564077940	/nfs/dbraw/zinc/07/79/40/564077940.db2.gz	UMYUUJBGOFJWHW-UHFFFAOYSA-N	1	0	330.406	4.996	50	30		EJEARO
CCCC[C@@](CC)(CCC#N)C[NH2+]CCc1ccc(OC)c(OC)c1	ZINC000075273852	564081330	/nfs/dbraw/zinc/08/13/30/564081330.db2.gz	RUBWLQGNTDAIDB-NRFANRHFSA-N	1	0	346.515	4.726	50	30		EJEARO
C#CC[C@H]([NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1	ZINC000089261547	564084656	/nfs/dbraw/zinc/08/46/56/564084656.db2.gz	KEEZMJHJIOUJGR-IBGZPJMESA-N	1	0	346.386	4.709	50	30		EJEARO
CCCC[NH+](CC#CC(O)(c1ccccc1)c1ccccc1)CCCC	ZINC000001867267	564088970	/nfs/dbraw/zinc/08/89/70/564088970.db2.gz	PWBWKWUJKUKSQG-UHFFFAOYSA-N	1	0	349.518	4.828	50	30		EJEARO
N#CCCCOc1cccc(C[NH2+][C@H]2CCSc3ccccc32)c1	ZINC000096403299	564147156	/nfs/dbraw/zinc/14/71/56/564147156.db2.gz	RLSCRAVOYPNNHB-IBGZPJMESA-N	1	0	338.476	4.696	50	30		EJEARO
CC(C)C(=O)NC(Nc1ccccc1)=[NH+]CCc1c[nH]c2ccccc12	ZINC000066437688	564162409	/nfs/dbraw/zinc/16/24/09/564162409.db2.gz	TZBFKXMGBYXSQE-UHFFFAOYSA-N	1	0	348.450	4.600	50	30		EJEARO
N#Cc1ccc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1	ZINC000008202037	564163536	/nfs/dbraw/zinc/16/35/36/564163536.db2.gz	CLYQAAVTUBQNLX-UHFFFAOYSA-N	1	0	333.460	4.548	50	30		EJEARO
C[C@@H]([NH2+][C@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1	ZINC000595045954	564176998	/nfs/dbraw/zinc/17/69/98/564176998.db2.gz	WQMBBTXTOMOUNU-PXAZEXFGSA-N	1	0	327.378	4.619	50	30		EJEARO
C[C@H]([NH2+][C@@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1	ZINC000595045957	564177017	/nfs/dbraw/zinc/17/70/17/564177017.db2.gz	WQMBBTXTOMOUNU-YVEFUNNKSA-N	1	0	327.378	4.619	50	30		EJEARO
C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1	ZINC000035841000	213050690	/nfs/dbraw/zinc/05/06/90/213050690.db2.gz	ROFCGXKESDVVLQ-UHFFFAOYSA-N	1	0	334.438	4.864	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H]2c2ccccn2)o1	ZINC000072171437	216062790	/nfs/dbraw/zinc/06/27/90/216062790.db2.gz	ONCRFRPEZNYAOU-FQEVSTJZSA-N	1	0	329.403	4.550	50	30		EJEARO
C=C(C)CC[C@H](C)[NH+]1CCC(CO)(Cc2ccccc2Cl)CC1	ZINC000023153557	212357170	/nfs/dbraw/zinc/35/71/70/212357170.db2.gz	UFKRNYYBQDXLLK-KRWDZBQOSA-N	1	0	335.919	4.702	50	30		EJEARO
CCCCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl	ZINC000008830039	211009113	/nfs/dbraw/zinc/00/91/13/211009113.db2.gz	PYGGFXUPCKYWAY-LGMDPLHJSA-N	1	0	332.936	4.889	50	30		EJEARO
C=CCOc1c(Cl)cc(C[N@H+](C)[C@H](C)c2cccnc2)cc1OC	ZINC000055074023	258014734	/nfs/dbraw/zinc/01/47/34/258014734.db2.gz	YZEPOMHMGJWRNJ-CQSZACIVSA-N	1	0	346.858	4.501	50	30		EJEARO
CCCCCCCCc1c(C)cc(C)cc1OC[C@@H](O)C[NH2+]C(C)C	ZINC000100659179	520049198	/nfs/dbraw/zinc/04/91/98/520049198.db2.gz	ZVMAGOAYHSNCQK-FQEVSTJZSA-N	1	0	349.559	4.944	50	30		EJEARO
Clc1ccc(CNC(Nc2ccccc2)=[NH+]C2CC2)c(Cl)c1	ZINC000005680864	526944833	/nfs/dbraw/zinc/94/48/33/526944833.db2.gz	TWKYLEUAMQBTPU-UHFFFAOYSA-N	1	0	334.250	4.523	50	30		EJEARO
O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccc2ccccc21	ZINC000006339692	527196253	/nfs/dbraw/zinc/19/62/53/527196253.db2.gz	IRGMRVUVIOZOEL-UHFFFAOYSA-N	1	0	338.430	4.601	50	30		EJEARO
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)[NH+](C)C	ZINC000043706449	563925892	/nfs/dbraw/zinc/92/58/92/563925892.db2.gz	YRXOQXUDKDCXME-QWKHPXNBSA-N	1	0	327.553	4.527	50	30	in-vivo	EJEARO
C#CC[C@@H]([NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1	ZINC000089261549	564084674	/nfs/dbraw/zinc/08/46/74/564084674.db2.gz	KEEZMJHJIOUJGR-LJQANCHMSA-N	1	0	346.386	4.709	50	30		EJEARO
C[N+](C)(CC(=O)c1ccc(Cl)cc1)Cc1cccc2ccccc21	ZINC000001769311	564087415	/nfs/dbraw/zinc/08/74/15/564087415.db2.gz	UHJTVGITBUSYHS-UHFFFAOYSA-N	1	0	338.858	4.953	50	30		EJEARO
CCC(=[NH+]c1c2c(nc3ccccc31)N(c1ccccc1)CC2)N(C)C	ZINC000252622944	564122937	/nfs/dbraw/zinc/12/29/37/564122937.db2.gz	OGGNOUWXOINZAF-UHFFFAOYSA-N	1	0	344.462	4.931	50	30		EJEARO
CCCCCCCCOc1ccc(/C(C=[N+](C)C)=C/N(C)C)cc1	ZINC000097960730	219065046	/nfs/dbraw/zinc/06/50/46/219065046.db2.gz	AWAOWCJOOQRQOY-UHFFFAOYSA-N	1	0	331.524	4.671	50	30		EJEARO
C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)CC1	ZINC000004980866	210347956	/nfs/dbraw/zinc/34/79/56/210347956.db2.gz	STSIEDVNACLJME-SFHVURJKSA-N	1	0	330.903	4.765	50	30		EJEARO
C=CCOc1ccc(C[NH2+]Cc2ccc(C)cc2)cc1Br	ZINC000006600515	258044997	/nfs/dbraw/zinc/04/49/97/258044997.db2.gz	DRLWVTUWFKDGAD-UHFFFAOYSA-N	1	0	346.268	4.612	50	30		EJEARO
COc1ccc(NC(Nc2ccc(OC)cc2)=[NH+]c2ccccc2)cc1	ZINC000002173517	258049426	/nfs/dbraw/zinc/04/94/26/258049426.db2.gz	NQXCFTUPABDXEO-UHFFFAOYSA-N	1	0	347.418	4.916	50	30		EJEARO
CCOc1ccc(CC/[NH+]=C\c2ccc(Cl)cc2)cc1OCC	ZINC000002536981	258050004	/nfs/dbraw/zinc/05/00/04/258050004.db2.gz	HQKBCOCMCFPBNL-STZFKDTASA-N	1	0	331.843	4.799	50	30		EJEARO
N#CCCCOc1cccc(C[NH2+][C@@H]2CCSc3ccccc32)c1	ZINC000096403298	518196312	/nfs/dbraw/zinc/19/63/12/518196312.db2.gz	RLSCRAVOYPNNHB-LJQANCHMSA-N	1	0	338.476	4.696	50	30		EJEARO
C#CC[N@@H+](Cc1nc(-c2cccc(F)c2F)oc1C)C1CCCCC1	ZINC000020515698	518263332	/nfs/dbraw/zinc/26/33/32/518263332.db2.gz	VEFVZPMYNSFONC-UHFFFAOYSA-N	1	0	344.405	4.696	50	30		EJEARO
CSC(NCCc1ccccc1)=[NH+]CC12CC3CC(CC(C3)C1)C2	ZINC000020617936	525286765	/nfs/dbraw/zinc/28/67/65/525286765.db2.gz	CAJLCULZYXZUMH-UHFFFAOYSA-N	1	0	342.552	4.754	50	30		EJEARO
CCc1ccc([C@@H]2CCCCC[N@@H+]2CCCC2(C#N)CCOCC2)o1	ZINC000225627178	564048626	/nfs/dbraw/zinc/04/86/26/564048626.db2.gz	YPWTXVICAOWJPW-IBGZPJMESA-N	1	0	344.499	4.860	50	30		EJEARO
CC(C)[C@H](c1ccc(F)cc1)[N@H+](C)CCCC1(C#N)CCOCC1	ZINC000241720893	564052089	/nfs/dbraw/zinc/05/20/89/564052089.db2.gz	QTEFNPORNMJOEQ-LJQANCHMSA-N	1	0	332.463	4.555	50	30		EJEARO
C=C(C)C[N@@H+](C)Cc1ccc(C(=O)Nc2ccccc2Cl)cc1	ZINC000065462799	564066830	/nfs/dbraw/zinc/06/68/30/564066830.db2.gz	PWSCZBBRMVRGNK-UHFFFAOYSA-N	1	0	328.843	4.600	50	30		EJEARO
CC(C)[NH+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)C(C)C	ZINC000001819003	564074776	/nfs/dbraw/zinc/07/47/76/564074776.db2.gz	CBBXFECWNXGNKW-QFIPXVFZSA-N	1	0	327.512	4.577	50	30		EJEARO
CC(C)C[NH+](CC#CC(O)(c1ccccc1)c1ccccc1)CC(C)C	ZINC000002279569	564074824	/nfs/dbraw/zinc/07/48/24/564074824.db2.gz	AEPAHXVSOAYTIT-UHFFFAOYSA-N	1	0	349.518	4.540	50	30		EJEARO
CCCCCCCCCCCCCC[N+](C)(C)CCOCCO	ZINC000100684628	564076254	/nfs/dbraw/zinc/07/62/54/564076254.db2.gz	XKOHZCALNKCRTI-UHFFFAOYSA-N	1	0	330.577	4.773	50	30		EJEARO
CC1(C)CO[C@H](c2ccccc2Cl)CN1Cc1ccc(C#N)cc1	ZINC000075610360	564089840	/nfs/dbraw/zinc/08/98/40/564089840.db2.gz	RJMLNHCUHGAPOZ-IBGZPJMESA-N	1	0	340.854	4.564	50	30		EJEARO
CC1(C)CO[C@@H](c2ccccc2Cl)CN1Cc1ccc(C#N)cc1	ZINC000075610363	564089847	/nfs/dbraw/zinc/08/98/47/564089847.db2.gz	RJMLNHCUHGAPOZ-LJQANCHMSA-N	1	0	340.854	4.564	50	30		EJEARO
Cc1ccc([C@@H]([NH2+]CCCC2(C#N)CCOCC2)c2ccccc2)cc1	ZINC000328589336	564136671	/nfs/dbraw/zinc/13/66/71/564136671.db2.gz	WACJZXOTTZFPSU-QFIPXVFZSA-N	1	0	348.490	4.775	50	30		EJEARO
CCCCCCCCCCCCCCCC[N@H+](C)C[C@H](O)CO	ZINC000097972973	219065738	/nfs/dbraw/zinc/06/57/38/219065738.db2.gz	JKPQDSQLUQYLPQ-FQEVSTJZSA-N	1	0	329.569	4.753	50	30		EJEARO
O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(Cl)cc1	ZINC000002565309	201536021	/nfs/dbraw/zinc/53/60/21/201536021.db2.gz	RIYBVQRZEBHLND-UHFFFAOYSA-N	1	0	332.810	4.817	50	30		EJEARO
C=C(CCC[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)OCC	ZINC000038342097	518649407	/nfs/dbraw/zinc/64/94/07/518649407.db2.gz	IFPWUVGACBPNMT-UHFFFAOYSA-N	1	0	337.463	4.588	50	30		EJEARO
C=CCC[C@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1cc(C)ccc1C	ZINC000036103976	518726586	/nfs/dbraw/zinc/72/65/86/518726586.db2.gz	FYBBEDSQYHPCAM-QFIPXVFZSA-N	1	0	341.470	4.772	50	30		EJEARO
C=CCc1ccc(OCCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(OC)c1	ZINC000004914135	519135369	/nfs/dbraw/zinc/13/53/69/519135369.db2.gz	ZRNCPTILWBFYFU-QZTJIDSGSA-N	1	0	331.500	4.561	50	30		EJEARO
C=CCc1ccc(OCCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c(OC)c1	ZINC000004914127	519135696	/nfs/dbraw/zinc/13/56/96/519135696.db2.gz	ZRNCPTILWBFYFU-HDICACEKSA-N	1	0	331.500	4.561	50	30		EJEARO
CC(C)C(=O)/[S+]=c1\ssc2c1-c1ccccc1NC2(C)C	ZINC000003878841	519448458	/nfs/dbraw/zinc/44/84/58/519448458.db2.gz	DWQJLGOTBBMKEZ-UHFFFAOYSA-N	1	0	336.527	4.934	50	30		EJEARO
CCC[NH+]1CCC(N=Nc2c(Cl)cc(Cl)cc2Cl)CC1	ZINC000004934259	563992658	/nfs/dbraw/zinc/99/26/58/563992658.db2.gz	UNMQOTIGSWDOAF-UHFFFAOYSA-N	1	0	334.678	4.921	50	30		EJEARO
FC(F)(F)c1cc(C#CC[NH+]2CCCCC2)cc(C(F)(F)F)c1	ZINC000000138512	564074499	/nfs/dbraw/zinc/07/44/99/564074499.db2.gz	JPRQNOKFFJBDOG-UHFFFAOYSA-N	1	0	335.291	4.562	50	30		EJEARO
Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(-c3ccccc3)cc2)c1	ZINC000005710511	564119493	/nfs/dbraw/zinc/11/94/93/564119493.db2.gz	ZFAMCXCIBRVQSU-UHFFFAOYSA-N	1	0	338.430	4.986	50	30		EJEARO
C[NH+](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C	ZINC000071770196	564129485	/nfs/dbraw/zinc/12/94/85/564129485.db2.gz	FOHROIQXEIGZAS-JVTHYKSUSA-N	1	0	329.528	4.839	50	30		EJEARO
C[C@@H]1CCCC[N@@H+]1Cc1ccccc1CNc1ccc(C#N)cc1F	ZINC000072073047	216003054	/nfs/dbraw/zinc/00/30/54/216003054.db2.gz	NOVPQPXLTQFZHM-MRXNPFEDSA-N	1	0	337.442	4.684	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)o1	ZINC000215795886	241148791	/nfs/dbraw/zinc/14/87/91/241148791.db2.gz	BMGNAMFSYOCANY-NRFANRHFSA-N	1	0	343.430	4.940	50	30		EJEARO
C[C@H]1CCC[N@@H+]1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1	ZINC000013589385	563367409	/nfs/dbraw/zinc/36/74/09/563367409.db2.gz	KFHYZKCRXNRKRC-INIZCTEOSA-N	1	0	330.431	4.998	50	30		EJEARO
CCc1ccc([C@H]2CCCCC[N@@H+]2CCCC2(C#N)CCOCC2)o1	ZINC000225627205	564048628	/nfs/dbraw/zinc/04/86/28/564048628.db2.gz	YPWTXVICAOWJPW-LJQANCHMSA-N	1	0	344.499	4.860	50	30		EJEARO
N#Cc1ccc(C[N@@H+]2CCC[C@H]2Cc2ccccc2Cl)c(F)c1	ZINC000084502446	564068321	/nfs/dbraw/zinc/06/83/21/564068321.db2.gz	QXIYZPUXBGTLMV-KRWDZBQOSA-N	1	0	328.818	4.558	50	30		EJEARO
N#Cc1ccc(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)c(F)c1	ZINC000012775671	564069332	/nfs/dbraw/zinc/06/93/32/564069332.db2.gz	ZBYBLPXUSGGNGC-UHFFFAOYSA-N	1	0	333.410	4.558	50	30		EJEARO
C=CCC[C@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1ccc(C)cc1C	ZINC000036099009	564095969	/nfs/dbraw/zinc/09/59/69/564095969.db2.gz	YYZDSJJJGKQNBG-QFIPXVFZSA-N	1	0	341.470	4.772	50	30		EJEARO
C[NH+](C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	ZINC000071770198	564129480	/nfs/dbraw/zinc/12/94/80/564129480.db2.gz	FOHROIQXEIGZAS-OGDHSWOFSA-N	1	0	329.528	4.839	50	30		EJEARO
C[C@H]([NH2+][C@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1	ZINC000595045955	564176996	/nfs/dbraw/zinc/17/69/96/564176996.db2.gz	WQMBBTXTOMOUNU-SJCJKPOMSA-N	1	0	327.378	4.619	50	30		EJEARO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCCC[C@@H]4CC)[C@H]3C[C@H]12	ZINC000004028571	210103379	/nfs/dbraw/zinc/10/33/79/210103379.db2.gz	BYMRGAVEJANVRN-ZJGVECAJSA-N	1	0	345.527	4.565	50	30	biogenic	EJEARO
CCC1([C@](O)(C#CC[NH+]2CCCCCC2)c2ccccc2)CCCC1	ZINC000001767747	209791262	/nfs/dbraw/zinc/79/12/62/209791262.db2.gz	TZPYZVAVKFJQAT-QHCPKHFHSA-N	1	0	339.523	4.724	50	30		EJEARO
Cc1cc2c(cc1C(=O)C[n+]1ccccc1)C(C)(C)C[C@@H](C)C2(C)C	ZINC000072334045	216156135	/nfs/dbraw/zinc/15/61/35/216156135.db2.gz	GXORLJPEESVDAA-QGZVFWFLSA-N	1	0	336.499	4.760	50	30		EJEARO
Cc1ccc([C@H](CCCC#N)[NH2+]C[C@@H]2CCCO[C@@H]2C(C)C)cc1	ZINC000225425316	241857051	/nfs/dbraw/zinc/85/70/51/241857051.db2.gz	HRKIAYRJMPVMFS-PCCBWWKXSA-N	1	0	328.500	4.771	50	30		EJEARO
C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)CC1	ZINC000004980868	210347845	/nfs/dbraw/zinc/34/78/45/210347845.db2.gz	STSIEDVNACLJME-GOSISDBHSA-N	1	0	330.903	4.765	50	30		EJEARO
Cc1ccc(N=NC2CC[NH+](Cc3ccccc3)CC2)cc1Cl	ZINC000004934155	210328368	/nfs/dbraw/zinc/32/83/68/210328368.db2.gz	VVTTYMVUUATUKG-UHFFFAOYSA-N	1	0	327.859	4.712	50	30		EJEARO
C=CC[N@H+](Cc1ccc([C@H]2CCCO2)s1)Cc1cccc(OC)c1	ZINC000055036867	258015116	/nfs/dbraw/zinc/01/51/16/258015116.db2.gz	WEPPLMMQKYKNLO-LJQANCHMSA-N	1	0	343.492	4.796	50	30		EJEARO
CC[NH+]1CCN(c2ccc(/N=C/c3ccc(C(C)(C)C)cc3)cc2)CC1	ZINC000003140182	135659319	/nfs/dbraw/zinc/65/93/19/135659319.db2.gz	QOHBACPMCDOPNI-HKOYGPOVSA-N	1	0	349.522	4.877	50	30		EJEARO
C1C2C[C@H]3CC(NC(NC4CCCCC4)=[NH+]C4CCCCC4)(C[C@H]13)C2	ZINC000005282798	564002419	/nfs/dbraw/zinc/00/24/19/564002419.db2.gz	KTIPNBGJWSANEA-RKQJOMJXSA-N	1	0	343.559	4.766	50	30		EJEARO
C=CC[NH+](CC=C)CCCOc1c(C)cc(C)cc1Br	ZINC000002839349	564036553	/nfs/dbraw/zinc/03/65/53/564036553.db2.gz	YMJLQUFNQOKQLW-UHFFFAOYSA-N	1	0	338.289	4.509	50	30		EJEARO
C[N@H+](Cc1ccc(C#N)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1	ZINC000057758752	564155729	/nfs/dbraw/zinc/15/57/29/564155729.db2.gz	PZUCOWFPNCFPKU-QFIPXVFZSA-N	1	0	330.406	4.919	50	30		EJEARO
C[N@H+](Cc1ccc(C#N)cc1)Cc1c2c(ccc1O)oc1c2CCCC1	ZINC000070038331	564173487	/nfs/dbraw/zinc/17/34/87/564173487.db2.gz	PMTWTEZIKFKZMI-UHFFFAOYSA-N	1	0	346.430	4.521	50	30		EJEARO
C[C@@H]1CCC[N@@H+]1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1	ZINC000003818809	210076503	/nfs/dbraw/zinc/07/65/03/210076503.db2.gz	KFHYZKCRXNRKRC-MRXNPFEDSA-N	1	0	330.431	4.998	50	30	investigational	EJEARO
Cc1cc2c(cc1C(=O)C[n+]1ccccc1)C(C)(C)C[C@H](C)C2(C)C	ZINC000072334044	216156435	/nfs/dbraw/zinc/15/64/35/216156435.db2.gz	GXORLJPEESVDAA-KRWDZBQOSA-N	1	0	336.499	4.760	50	30		EJEARO
CCOc1ccc2[nH+]c3cc(/N=C\c4ccco4)ccc3c(N)c2c1	ZINC000004811350	210284061	/nfs/dbraw/zinc/28/40/61/210284061.db2.gz	UBZYXGKCPPTJDU-UUYOSTAYSA-N	1	0	331.375	4.713	50	30		EJEARO
C=CCC[C@@H](O)C[N@@H+](Cc1ccc(C)s1)Cc1ccc(F)cc1	ZINC000036101557	518717669	/nfs/dbraw/zinc/71/76/69/518717669.db2.gz	HZHZORYZBDBZFS-GOSISDBHSA-N	1	0	333.472	4.525	50	30		EJEARO
C=CCC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)Cc1cc(C)ccc1C	ZINC000036103975	518718198	/nfs/dbraw/zinc/71/81/98/518718198.db2.gz	FYBBEDSQYHPCAM-JOCHJYFZSA-N	1	0	341.470	4.772	50	30		EJEARO
C=CCC[C@H](O)C[N@@H+](Cc1ccc(C)s1)Cc1ccc(F)cc1	ZINC000036101559	518726487	/nfs/dbraw/zinc/72/64/87/518726487.db2.gz	HZHZORYZBDBZFS-SFHVURJKSA-N	1	0	333.472	4.525	50	30		EJEARO
CCCn1c[n+](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21	ZINC000003251973	521642355	/nfs/dbraw/zinc/64/23/55/521642355.db2.gz	ZUEIHLHQLYUWOF-UHFFFAOYSA-N	1	0	335.471	4.519	50	30		EJEARO
CCOc1ccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)cc1	ZINC000018191534	564018648	/nfs/dbraw/zinc/01/86/48/564018648.db2.gz	OPJIWJUJODBJEG-UHFFFAOYSA-N	1	0	342.418	4.562	50	30		EJEARO
C=CCOc1cc(Cl)c(C[NH2+][C@@H]2CCCC[C@@H]2C)cc1OCC	ZINC000002886038	209936218	/nfs/dbraw/zinc/93/62/18/209936218.db2.gz	FKFUXXZCMLHBJY-WMLDXEAASA-N	1	0	337.891	4.972	50	30		EJEARO
O=C(C[n+]1ccc2ccccc2c1)c1ccc2c(c1)Cc1ccccc1-2	ZINC000001954783	201523122	/nfs/dbraw/zinc/52/31/22/201523122.db2.gz	CCWKJCMCBQLEIK-UHFFFAOYSA-N	1	0	336.414	4.581	50	30		EJEARO
C=CCC1(CC=C)CCCC[N@@H+]1Cc1nc(-c2cccs2)no1	ZINC000012429706	211377335	/nfs/dbraw/zinc/37/73/35/211377335.db2.gz	GFLLVGLTCQGRGV-UHFFFAOYSA-N	1	0	329.469	4.675	50	30		EJEARO
C=CCOc1cc(Cl)c(C[NH2+][C@H]2CCCC[C@H]2C)cc1OCC	ZINC000004820617	210287993	/nfs/dbraw/zinc/28/79/93/210287993.db2.gz	FKFUXXZCMLHBJY-PBHICJAKSA-N	1	0	337.891	4.972	50	30		EJEARO
C=CCn1cc(C[NH2+]Cc2csc3ccc(Cl)cc23)c(C)n1	ZINC000055042658	258014955	/nfs/dbraw/zinc/01/49/55/258014955.db2.gz	KUGCXENANDGBQT-UHFFFAOYSA-N	1	0	331.872	4.535	50	30		EJEARO
C[N@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1	ZINC000057234729	522416079	/nfs/dbraw/zinc/41/60/79/522416079.db2.gz	RZLCKHJLSZXITQ-DEOSSOPVSA-N	1	0	347.502	4.590	50	30		EJEARO
Cc1ccc(SCCc2cc[n+](CC(=O)c3ccccc3)cc2)cc1	ZINC000002913541	563463079	/nfs/dbraw/zinc/46/30/79/563463079.db2.gz	HACBPJGQESTUMV-UHFFFAOYSA-N	1	0	348.491	4.500	50	30		EJEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C	ZINC000008437621	563630037	/nfs/dbraw/zinc/63/00/37/563630037.db2.gz	YRXOQXUDKDCXME-YIVRLKKSSA-N	1	0	327.553	4.527	50	30	endogenous,in-man	EJEARO
CCCC[NH+]=C(NCc1cccc(C(F)(F)F)c1)Nc1ccccc1	ZINC000013143261	563690882	/nfs/dbraw/zinc/69/08/82/563690882.db2.gz	ZLXVPWOJUYRELC-UHFFFAOYSA-N	1	0	349.400	4.872	50	30		EJEARO
N#Cc1ccc(F)c(C[NH2+][C@H](Cc2ccccc2)c2ccccc2)c1	ZINC000032901354	563786944	/nfs/dbraw/zinc/78/69/44/563786944.db2.gz	RSUGHJKOMOHXLA-JOCHJYFZSA-N	1	0	330.406	4.771	50	30		EJEARO
N#CCC[C@](C#N)(c1ccccc1)C1CC[NH+](Cc2ccccc2)CC1	ZINC000033607449	563916283	/nfs/dbraw/zinc/91/62/83/563916283.db2.gz	DYAREKOTPJQVFN-QHCPKHFHSA-N	1	0	343.474	4.664	50	30		EJEARO
N#Cc1ccccc1-c1ccc(C[N@@H+]2CCc3sccc3C2)cc1	ZINC000014856217	564024985	/nfs/dbraw/zinc/02/49/85/564024985.db2.gz	VNRWELKFKYKGQO-UHFFFAOYSA-N	1	0	330.456	4.845	50	30		EJEARO
Cc1ccc([C@H](CCCC#N)[NH2+]C[C@H]2CCCO[C@@H]2C(C)C)cc1	ZINC000225425398	564046584	/nfs/dbraw/zinc/04/65/84/564046584.db2.gz	HRKIAYRJMPVMFS-QHAWAJNXSA-N	1	0	328.500	4.771	50	30		EJEARO
CC(C)[C@@H](c1ccc(F)cc1)[N@H+](C)CCCC1(C#N)CCOCC1	ZINC000241720892	564052101	/nfs/dbraw/zinc/05/21/01/564052101.db2.gz	QTEFNPORNMJOEQ-IBGZPJMESA-N	1	0	332.463	4.555	50	30		EJEARO
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cc[nH+]cc1	ZINC000001423814	564074702	/nfs/dbraw/zinc/07/47/02/564074702.db2.gz	BMTLKCFSIGOQAA-UHFFFAOYSA-N	1	0	339.402	4.535	50	30		EJEARO
C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@H]1C	ZINC000239338947	564088089	/nfs/dbraw/zinc/08/80/89/564088089.db2.gz	LLVHGGXMXPNCGC-UDMCKFQASA-N	1	0	335.491	4.994	50	30		EJEARO
CCCCCCC[C@@H]1C(=O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000239433140	564088152	/nfs/dbraw/zinc/08/81/52/564088152.db2.gz	XGOHLQCHAGLKHP-AKFKNWHVSA-N	1	0	349.518	6.008	50	30		EJEARO
Clc1ccccc1/C=C/C=N/c1ccc(N2CCOCC2)cc1	ZINC000001880535	564089034	/nfs/dbraw/zinc/08/90/34/564089034.db2.gz	OBNAGZNJVICFBJ-XNPADOQNSA-N	1	0	326.827	4.592	50	30		EJEARO
O=[N+](Cc1cccs1)c1ccc(-c2nc(-c3ccccc3)no2)cc1	ZINC000080343900	564139329	/nfs/dbraw/zinc/13/93/29/564139329.db2.gz	QZACQXPLRIDGSE-XKZIYDEJSA-N	1	0	347.399	4.726	50	30		EJEARO
C[C@H](C/N=C/c1ccccc1)C(O)(c1ccccc1)c1ccccc1	ZINC000100091769	219090610	/nfs/dbraw/zinc/09/06/10/219090610.db2.gz	BIWHCRMFAZGNGA-CBTVAOKPSA-N	1	0	329.443	4.678	50	30		EJEARO
C[C@@H](C/N=C/c1ccccc1)C(O)(c1ccccc1)c1ccccc1	ZINC000100091765	219090687	/nfs/dbraw/zinc/09/06/87/219090687.db2.gz	BIWHCRMFAZGNGA-YJZSVRAESA-N	1	0	329.443	4.678	50	30		EJEARO
CCN(CC)c1ccc(/N=C/c2ccc3ccccc3[n+]2CC)cc1	ZINC000003123690	209966946	/nfs/dbraw/zinc/96/69/46/209966946.db2.gz	QBNHMOJPNQMWMQ-UHFFFAOYSA-N	1	0	332.471	4.744	50	30		EJEARO
C[C@H]1CCCC[N@@H+]1Cc1ccccc1CNc1ccc(C#N)cc1F	ZINC000072073048	216003498	/nfs/dbraw/zinc/00/34/98/216003498.db2.gz	NOVPQPXLTQFZHM-INIZCTEOSA-N	1	0	337.442	4.684	50	30		EJEARO
C[C@@H]1CN(Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1	ZINC000225432593	201034177	/nfs/dbraw/zinc/03/41/77/201034177.db2.gz	CGHGFJUXKTXRFT-BEFAXECRSA-N	1	0	340.492	4.511	50	30		EJEARO
CC1(C)CCC[C@@](C)(C#CC[NH+]2CCC(Cc3ccccc3)CC2)O1	ZINC000012402419	211369059	/nfs/dbraw/zinc/36/90/59/211369059.db2.gz	KUCFNANUPHJRDX-QHCPKHFHSA-N	1	0	339.523	4.682	50	30		EJEARO
N#Cc1cccc(C[NH2+]CCC(c2ccccc2)c2ccccc2)c1	ZINC000011035279	211200223	/nfs/dbraw/zinc/20/02/23/211200223.db2.gz	BKZHKKOVBUTDEC-UHFFFAOYSA-N	1	0	326.443	4.870	50	30		EJEARO
C=CCOc1ccccc1C[NH2+][C@@H](C)c1cnn(-c2ccccc2)c1C	ZINC000012708935	519072173	/nfs/dbraw/zinc/07/21/73/519072173.db2.gz	ZIJVEEFPDSXWIJ-KRWDZBQOSA-N	1	0	347.462	4.596	50	30		EJEARO
CC(C)[NH+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C(C)C	ZINC000001819002	519635347	/nfs/dbraw/zinc/63/53/47/519635347.db2.gz	CBBXFECWNXGNKW-JOCHJYFZSA-N	1	0	327.512	4.577	50	30		EJEARO
O=[N+](Cc1ccc2ccccc2c1)Cc1ccccc1Br	ZINC000012961461	563678959	/nfs/dbraw/zinc/67/89/59/563678959.db2.gz	XMARNXWMOLOEBB-MOSHPQCFSA-N	1	0	340.220	4.732	50	30		EJEARO
CCCCCCCCCCCCCCCC[N+](C)(CCO)CCO	ZINC000100041466	563982312	/nfs/dbraw/zinc/98/23/12/563982312.db2.gz	JYWAVOMMQHIDEU-UHFFFAOYSA-N	1	0	344.604	4.899	50	30		EJEARO
C[C@H]1c2cccn2CC[N@H+]1Cc1ccc(-c2ccccc2C#N)cc1	ZINC000014198607	563983440	/nfs/dbraw/zinc/98/34/40/563983440.db2.gz	VGYOGKUDHINEII-KRWDZBQOSA-N	1	0	327.431	4.604	50	30		EJEARO
c1csc(CNC2=CC(=[NH+]Cc3cccs3)c3ccccc32)c1	ZINC000100470223	563992558	/nfs/dbraw/zinc/99/25/58/563992558.db2.gz	QXJSPJGHPVBPON-XUTLUUPISA-N	1	0	336.485	4.943	50	30		EJEARO
CC(C)(C)c1ccc(C(=O)C[n+]2cccc3cc(Cl)ccc32)cc1	ZINC000001664853	564003638	/nfs/dbraw/zinc/00/36/38/564003638.db2.gz	RBRUOQPLFMNGMZ-UHFFFAOYSA-N	1	0	338.858	4.961	50	30		EJEARO
C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCC	ZINC000004566957	210222227	/nfs/dbraw/zinc/22/22/27/210222227.db2.gz	WBMKFVJDRNVOND-UHFFFAOYSA-O	1	0	325.561	4.676	50	30		EJEARO
O=C(C[n+]1csc2ccccc21)c1ccc(-c2ccccc2)cc1	ZINC000001594050	209764876	/nfs/dbraw/zinc/76/48/76/209764876.db2.gz	TWXFHNASOOYLIZ-UHFFFAOYSA-N	1	0	330.432	4.739	50	30		EJEARO
N#Cc1ccccc1CN1CCc2sccc2[C@@H]1c1cccs1	ZINC000022064159	212274139	/nfs/dbraw/zinc/27/41/39/212274139.db2.gz	CZEUNSAKBRGIGG-LJQANCHMSA-N	1	0	336.485	4.829	50	30		EJEARO
C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1	ZINC000004980528	206122107	/nfs/dbraw/zinc/12/21/07/206122107.db2.gz	VDEJSFDVGJNPGF-SFHVURJKSA-N	1	0	330.903	4.765	50	30		EJEARO
C=CC[NH+](CC=C)CCCOc1ccc(Br)cc1Cl	ZINC000002839666	258047032	/nfs/dbraw/zinc/04/70/32/258047032.db2.gz	PXRCALSAQGFTNU-UHFFFAOYSA-N	1	0	344.680	4.545	50	30		EJEARO
COc1ccc(CC/[NH+]=C(\C)c2ccc3ccccc3c2)cc1OC	ZINC000000099159	258047295	/nfs/dbraw/zinc/04/72/95/258047295.db2.gz	AGMMAWCJXOMFKS-XQNSMLJCSA-N	1	0	333.431	4.909	50	30		EJEARO
Cc1ccc(CCSc2ccccc2)c[n+]1CC(=O)c1ccccc1	ZINC000005101345	524344634	/nfs/dbraw/zinc/34/46/34/524344634.db2.gz	UGCWGZSEQXZXMR-UHFFFAOYSA-N	1	0	348.491	4.500	50	30		EJEARO
C[N@H+](Cc1ccccc1NC(=O)c1cccc(C#N)c1)C1CCCCC1	ZINC000024976541	564036876	/nfs/dbraw/zinc/03/68/76/564036876.db2.gz	BNWBWDZYXVTUDG-UHFFFAOYSA-N	1	0	347.462	4.575	50	30		EJEARO
CCCC[N+](C)(C)CC#CC[C@](O)(c1ccccc1)C1CCCCC1	ZINC000067192404	564067178	/nfs/dbraw/zinc/06/71/78/564067178.db2.gz	GULFIFKYCQBHAX-QHCPKHFHSA-N	1	0	342.547	4.725	50	30		EJEARO
Cc1ccc([N+](=Nc2ccc(N(C)C)cc2)c2ccc(C)cc2)cc1	ZINC000003080626	564076124	/nfs/dbraw/zinc/07/61/24/564076124.db2.gz	NWIKUXIBTLACEJ-UHFFFAOYSA-N	1	0	330.455	4.637	50	30		EJEARO
CCCC[C@](CC)(CCC#N)C[NH2+]CCc1ccc(OC)c(OC)c1	ZINC000075273854	564081323	/nfs/dbraw/zinc/08/13/23/564081323.db2.gz	RUBWLQGNTDAIDB-OAQYLSRUSA-N	1	0	346.515	4.726	50	30		EJEARO
CN(C)c1ccc(C=[NH+]N(Cc2ccccc2)c2ccccc2)cc1	ZINC000250348044	564111928	/nfs/dbraw/zinc/11/19/28/564111928.db2.gz	HVKUFCBOLBFQJG-UHFFFAOYSA-N	1	0	329.447	4.793	50	30	aggregator	EJEARO
Cc1csc[n+]1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	ZINC000139243023	564130145	/nfs/dbraw/zinc/13/01/45/564130145.db2.gz	YAQVRYWYSYZPIP-UHFFFAOYSA-O	1	0	346.516	4.528	50	30		EJEARO
N#Cc1ccc(C[N@@H+]2CCC[C@@H]2Cc2ccccc2Cl)c(F)c1	ZINC000064249491	564134004	/nfs/dbraw/zinc/13/40/04/564134004.db2.gz	QXIYZPUXBGTLMV-QGZVFWFLSA-N	1	0	328.818	4.558	50	30		EJEARO
CCCCCCCCCCCCCCCC[N@H+](C)C[C@@H](O)CO	ZINC000097972974	219066099	/nfs/dbraw/zinc/06/60/99/219066099.db2.gz	JKPQDSQLUQYLPQ-HXUWFJFHSA-N	1	0	329.569	4.753	50	30		EJEARO
C[N@H+](Cc1cccc(C#N)c1)Cc1c2c(ccc1O)oc1c2CCCC1	ZINC000069980946	203068659	/nfs/dbraw/zinc/06/86/59/203068659.db2.gz	IENVEIKQIMMATE-UHFFFAOYSA-N	1	0	346.430	4.521	50	30		EJEARO
C=CC[NH+](CC=C)CCOc1ccc2ccccc2c1Br	ZINC000020272690	212115406	/nfs/dbraw/zinc/11/54/06/212115406.db2.gz	MKEXBAVHECYDJG-UHFFFAOYSA-N	1	0	346.268	4.655	50	30		EJEARO
C=C(C)C[N@@H+](CC)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C	ZINC000011844076	211255367	/nfs/dbraw/zinc/25/53/67/211255367.db2.gz	SCFYAHSTHQKXNT-UHFFFAOYSA-N	1	0	328.456	4.673	50	30		EJEARO
C=CC[N@H+](Cc1ccc([C@@H]2CCCO2)s1)Cc1cccc(OC)c1	ZINC000055036865	258014765	/nfs/dbraw/zinc/01/47/65/258014765.db2.gz	WEPPLMMQKYKNLO-IBGZPJMESA-N	1	0	343.492	4.796	50	30		EJEARO
C=CCc1ccc(OCCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(OC)c1	ZINC000004914131	519136070	/nfs/dbraw/zinc/13/60/70/519136070.db2.gz	ZRNCPTILWBFYFU-ROUUACIJSA-N	1	0	331.500	4.561	50	30		EJEARO
C[N@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1	ZINC000057234728	522416927	/nfs/dbraw/zinc/41/69/27/522416927.db2.gz	RZLCKHJLSZXITQ-XMMPIXPASA-N	1	0	347.502	4.590	50	30		EJEARO
Cc1ccc(C)c(C(=O)C=CNc2cccc(C[NH+]3CCCC3)c2)c1	ZINC000044844406	564027461	/nfs/dbraw/zinc/02/74/61/564027461.db2.gz	QZNBFJRQZQTGBJ-ZHACJKMWSA-N	1	0	334.463	4.708	50	30		EJEARO
Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1	ZINC000001826284	564125001	/nfs/dbraw/zinc/12/50/01/564125001.db2.gz	NRCADYLQJIGKKV-UHFFFAOYSA-N	1	0	342.506	4.707	50	30		EJEARO
Clc1ccc2c(c1)N(CCNC1=[NH+]CCC1)c1ccccc1S2	ZINC000096027776	564145071	/nfs/dbraw/zinc/14/50/71/564145071.db2.gz	QUOKHQQQBLSOKL-UHFFFAOYSA-N	1	0	343.883	4.725	50	30		EJEARO