smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(=[NH2+])NOC(=O)Nc2ccc(Cl)cc2)cc1OC1CCCC1	ZINC000004364266	557547101	/nfs/dbraw/zinc/54/71/01/557547101.db2.gz	BTWOQIGBFUJNEZ-UHFFFAOYSA-N	1	1	403.866	4.539	50	30		HJEAMO
N#Cc1cc(C[N@@H+]2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c[nH]1	ZINC000095512407	568635032	/nfs/dbraw/zinc/63/50/32/568635032.db2.gz	ROYVLQITXRAYRQ-FQEVSTJZSA-N	1	1	402.473	4.543	50	30		HJEAMO
N#Cc1c(NC(=O)C[NH2+][C@H](c2cccs2)c2ccc(F)cc2)sc2c1CCC2	ZINC000057281424	568825971	/nfs/dbraw/zinc/82/59/71/568825971.db2.gz	AIMVNAGALZCLLW-FQEVSTJZSA-N	1	1	411.527	4.627	50	30		HJEAMO
N#Cc1nc(-c2cccnc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000035672428	569048523	/nfs/dbraw/zinc/04/85/23/569048523.db2.gz	MSZIQJXIKUBVPA-UHFFFAOYSA-N	1	1	421.504	4.520	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000252444079	569286029	/nfs/dbraw/zinc/28/60/29/569286029.db2.gz	BKOOOXRYZWWMHD-HKUYNNGSSA-N	1	1	418.566	4.661	50	30		HJEAMO
N#CCn1c(C[N@H+]2CC[C@@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000252444079	569286031	/nfs/dbraw/zinc/28/60/31/569286031.db2.gz	BKOOOXRYZWWMHD-HKUYNNGSSA-N	1	1	418.566	4.661	50	30		HJEAMO
Cc1[nH+]ccn1CCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1	ZINC000328589474	569414715	/nfs/dbraw/zinc/41/47/15/569414715.db2.gz	VKEPOIRHPQIEKK-UGKGYDQZSA-N	1	1	422.554	4.702	50	30		HJEAMO
C=CC[NH+]1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CCCCC4)CC1	ZINC000035893035	518868400	/nfs/dbraw/zinc/86/84/00/518868400.db2.gz	KKXGRYMAIFAKDH-UHFFFAOYSA-N	1	1	418.610	4.859	50	30		HJEAMO
CC[NH+]1CCN([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1	ZINC000022941992	521696050	/nfs/dbraw/zinc/69/60/50/521696050.db2.gz	DIEPRJNKJIPQKC-NQIIRXRSSA-N	1	1	416.660	4.830	50	30		HJEAMO
C[C@H](c1cccs1)[N@H+](C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2	ZINC000032824028	526153554	/nfs/dbraw/zinc/15/35/54/526153554.db2.gz	UTXAKMWAPQAEOH-QGZVFWFLSA-N	1	1	418.566	4.921	50	30		HJEAMO
C[C@H](c1cccs1)[N@@H+](C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2	ZINC000032824028	526153563	/nfs/dbraw/zinc/15/35/63/526153563.db2.gz	UTXAKMWAPQAEOH-QGZVFWFLSA-N	1	1	418.566	4.921	50	30		HJEAMO
C/C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1	ZINC000019850203	558295424	/nfs/dbraw/zinc/29/54/24/558295424.db2.gz	VBRMXZXPZNWJMH-QOMWVZHYSA-N	1	1	414.509	4.726	50	30		HJEAMO
N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2	ZINC000023153773	559021815	/nfs/dbraw/zinc/02/18/15/559021815.db2.gz	NZXPDIWSVYXQBH-UHFFFAOYSA-N	1	1	417.534	4.586	50	30		HJEAMO
N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2	ZINC000023153773	559021817	/nfs/dbraw/zinc/02/18/17/559021817.db2.gz	NZXPDIWSVYXQBH-UHFFFAOYSA-N	1	1	417.534	4.586	50	30		HJEAMO
CC(C)Oc1cccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)c1	ZINC000012590868	568995131	/nfs/dbraw/zinc/99/51/31/568995131.db2.gz	FEQKFAGKZAVCBZ-XMMPIXPASA-N	1	1	419.565	4.691	50	30		HJEAMO
C[C@H](c1ccc(S(C)(=O)=O)cc1)[N@H+](C)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000013011327	569050565	/nfs/dbraw/zinc/05/05/65/569050565.db2.gz	ZVNFIOXPQRDDNR-GOSISDBHSA-N	1	1	404.535	4.822	50	30		HJEAMO
C[C@H](c1ccc(S(C)(=O)=O)cc1)[N@@H+](C)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000013011327	569050566	/nfs/dbraw/zinc/05/05/66/569050566.db2.gz	ZVNFIOXPQRDDNR-GOSISDBHSA-N	1	1	404.535	4.822	50	30		HJEAMO
N#Cc1nc(-c2ccccc2)oc1N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@@H]21	ZINC000036370006	569153805	/nfs/dbraw/zinc/15/38/05/569153805.db2.gz	GWGFHCVZJVRWTA-KKSHJYNMSA-N	1	1	400.526	4.613	50	30	biogenic	HJEAMO
CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	ZINC000008611794	571094723	/nfs/dbraw/zinc/09/47/23/571094723.db2.gz	XFJUIIGKDFPAIO-NSFRLNINSA-N	1	1	404.554	4.939	50	30	aggregator	HJEAMO
C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccccc1)[N@H+](Cc1ccccc1)CC2	ZINC000034671520	518895540	/nfs/dbraw/zinc/89/55/40/518895540.db2.gz	QANWRUIZAUTPMR-MHZLTWQESA-N	1	1	412.533	4.515	50	30		HJEAMO
CC[NH+]1CCN([C@@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(C)c2C)CC1	ZINC000022941980	521692630	/nfs/dbraw/zinc/69/26/30/521692630.db2.gz	OCGCHENCXSGMAE-WIYYLYMNSA-N	1	1	416.660	4.830	50	30		HJEAMO
N#CCc1ccc(NC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000023315742	526482379	/nfs/dbraw/zinc/48/23/79/526482379.db2.gz	ARGQTZXJWCDAJK-UHFFFAOYSA-N	1	1	410.521	4.692	50	30		HJEAMO
CCCc1c(C(=O)ONC(=[NH2+])c2ccc(Cl)cc2)cnn1-c1ccc(Cl)cc1	ZINC000004324019	557541296	/nfs/dbraw/zinc/54/12/96/557541296.db2.gz	GATFANPRKCIGRW-UHFFFAOYSA-N	1	1	417.296	4.609	50	30		HJEAMO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2	ZINC000020111983	568588866	/nfs/dbraw/zinc/58/88/66/568588866.db2.gz	PXGZVCMWRIZPLL-MQFDZRFESA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2	ZINC000020111983	568588868	/nfs/dbraw/zinc/58/88/68/568588868.db2.gz	PXGZVCMWRIZPLL-MQFDZRFESA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2	ZINC000020113557	568589046	/nfs/dbraw/zinc/58/90/46/568589046.db2.gz	LXWQRNTZFGLEAV-IBDYFIJFSA-N	1	1	411.542	4.995	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2	ZINC000020113557	568589049	/nfs/dbraw/zinc/58/90/49/568589049.db2.gz	LXWQRNTZFGLEAV-IBDYFIJFSA-N	1	1	411.542	4.995	50	30	biogenic	HJEAMO
COc1ccc(C(=O)/C=C/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000020389999	568604030	/nfs/dbraw/zinc/60/40/30/568604030.db2.gz	XGNPCJGDTXWBBJ-WUKNDPDISA-N	1	1	412.533	4.799	50	30		HJEAMO
Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)[C@@H]2CCCc3ccccc32)c1C#N	ZINC000007454395	569239653	/nfs/dbraw/zinc/23/96/53/569239653.db2.gz	DZQMPFOOJYWJLQ-HSZRJFAPSA-N	1	1	416.525	4.566	50	30		HJEAMO
COc1ccccc1OCC[N@@H+](C)CCC[C@](C#N)(c1ccccc1OC)C(C)C	ZINC000043191080	524671985	/nfs/dbraw/zinc/67/19/85/524671985.db2.gz	REVGTUCEXSXILU-RUZDIDTESA-N	1	1	410.558	4.912	50	30		HJEAMO
CCCCCCCOc1ccc(C[NH2+][C@@H](C)c2nnc3n2CCC3)cc1OCC	ZINC000097971403	558997883	/nfs/dbraw/zinc/99/78/83/558997883.db2.gz	PGHGHCKSDMELRI-SFHVURJKSA-N	1	1	400.567	4.823	50	30		HJEAMO
COc1ccc2cc(C[N@@H+](C)CCC(=O)Nc3sc4c(c3C#N)CCC4)ccc2c1	ZINC000024929064	568490449	/nfs/dbraw/zinc/49/04/49/568490449.db2.gz	DACSGZIDWDOEDN-UHFFFAOYSA-N	1	1	419.550	4.731	50	30		HJEAMO
N#Cc1c(Cl)nsc1NC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1	ZINC000052486844	568767224	/nfs/dbraw/zinc/76/72/24/568767224.db2.gz	RKMAKLOBDPOJGV-UHFFFAOYSA-N	1	1	400.857	4.763	50	30		HJEAMO
Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)[C@H]2CCCc3ccccc32)c1C#N	ZINC000007454401	569239642	/nfs/dbraw/zinc/23/96/42/569239642.db2.gz	DZQMPFOOJYWJLQ-QHCPKHFHSA-N	1	1	416.525	4.566	50	30		HJEAMO
C=C(C)C[N@H+](CC)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c32)C1	ZINC000012281444	568994365	/nfs/dbraw/zinc/99/43/65/568994365.db2.gz	PUICPFRNYAXXNB-HXUWFJFHSA-N	1	1	421.610	4.846	50	30		HJEAMO
C=C(C)C[N@H+](CC)[C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c32)C1	ZINC000014986484	569004212	/nfs/dbraw/zinc/00/42/12/569004212.db2.gz	OLUHMPNUGFYUBR-IBGZPJMESA-N	1	1	419.594	4.553	50	30		HJEAMO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2	ZINC000036367830	521889778	/nfs/dbraw/zinc/88/97/78/521889778.db2.gz	PXGZVCMWRIZPLL-LTPVEEIWSA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2	ZINC000036367830	521889789	/nfs/dbraw/zinc/88/97/89/521889789.db2.gz	PXGZVCMWRIZPLL-LTPVEEIWSA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
COc1ccc(CC[N@@H+](C)CCC[C@]2(C#N)CCSc3ccccc32)cc1OC	ZINC000005668497	557667556	/nfs/dbraw/zinc/66/75/56/557667556.db2.gz	NQHWUDBPNNPJPK-XMMPIXPASA-N	1	1	410.583	4.916	50	30		HJEAMO
CC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1	ZINC000023153759	559021788	/nfs/dbraw/zinc/02/17/88/559021788.db2.gz	JFKJIDHLOHOHDW-UHFFFAOYSA-N	1	1	415.518	4.633	50	30		HJEAMO
CC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1	ZINC000023153759	559021790	/nfs/dbraw/zinc/02/17/90/559021790.db2.gz	JFKJIDHLOHOHDW-UHFFFAOYSA-N	1	1	415.518	4.633	50	30		HJEAMO
COc1cccc(CSc2nc3c(c(-c4ccccc4)c2C#N)C[N@@H+](C)CC3)c1	ZINC000020057752	568586807	/nfs/dbraw/zinc/58/68/07/568586807.db2.gz	DVHXCPIWOLJZLI-UHFFFAOYSA-N	1	1	401.535	4.909	50	30		HJEAMO
C#Cc1ccc(C[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1	ZINC000012430985	568722274	/nfs/dbraw/zinc/72/22/74/568722274.db2.gz	MZQKNVLSCPHADL-JOCHJYFZSA-N	1	1	411.505	4.706	50	30		HJEAMO
C=CCOc1ccc(CNC2CC[NH+](Cc3ccccc3)CC2)cc1Br	ZINC000053064455	568927643	/nfs/dbraw/zinc/92/76/43/568927643.db2.gz	FVEJAWAYUVZEOL-UHFFFAOYSA-N	1	1	415.375	4.768	50	30		HJEAMO
C[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(Br)cc3)C2=O)C1	ZINC000032136148	524230930	/nfs/dbraw/zinc/23/09/30/524230930.db2.gz	YIFHAYRGSLQIIJ-LYLVPTPKSA-N	1	1	412.331	4.606	50	30		HJEAMO
C[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(Br)cc3)C2=O)C1	ZINC000032136148	524230935	/nfs/dbraw/zinc/23/09/35/524230935.db2.gz	YIFHAYRGSLQIIJ-LYLVPTPKSA-N	1	1	412.331	4.606	50	30		HJEAMO
O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1	ZINC000023369233	526751627	/nfs/dbraw/zinc/75/16/27/526751627.db2.gz	BPPMEMULCHDSKB-OAQYLSRUSA-N	1	1	415.455	4.534	50	30		HJEAMO
C=CCc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1O	ZINC000019771418	558280004	/nfs/dbraw/zinc/28/00/04/558280004.db2.gz	NQHVBQNYKMADPK-SGWCAAJKSA-N	1	1	411.549	4.862	50	30		HJEAMO
C=CCC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104984695	560859154	/nfs/dbraw/zinc/85/91/54/560859154.db2.gz	XSDSKALTTVZUEE-FCHUYYIVSA-N	1	1	416.924	4.801	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCN(c5cccc(C)c5)[C@H](C)C4)[C@H]3C[C@@H]12	ZINC000105375275	560871334	/nfs/dbraw/zinc/87/13/34/560871334.db2.gz	BVOXDGZFFZFRNN-ZIGKEASCSA-N	1	1	422.613	4.820	50	30	biogenic	HJEAMO
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O	ZINC000001140484	569006377	/nfs/dbraw/zinc/00/63/77/569006377.db2.gz	YFXPKKWRGFHPNX-RCCKNPSSSA-N	1	1	407.539	4.610	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000252444080	569285999	/nfs/dbraw/zinc/28/59/99/569285999.db2.gz	BKOOOXRYZWWMHD-MJGOQNOKSA-N	1	1	418.566	4.661	50	30		HJEAMO
N#CCn1c(C[N@H+]2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000252444080	569286001	/nfs/dbraw/zinc/28/60/01/569286001.db2.gz	BKOOOXRYZWWMHD-MJGOQNOKSA-N	1	1	418.566	4.661	50	30		HJEAMO
CCOc1ccc(C[N@@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000013058522	569408266	/nfs/dbraw/zinc/40/82/66/569408266.db2.gz	DOJHBYWOFDQHOK-UHFFFAOYSA-N	1	1	411.571	4.748	50	30		HJEAMO
C#CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1	ZINC000004879946	559196112	/nfs/dbraw/zinc/19/61/12/559196112.db2.gz	MHJLHTVOOYAYGW-AREMUKBSSA-N	1	1	424.629	4.693	50	30		HJEAMO
Cc1nnc(N2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)c(C#N)c1C	ZINC000029527649	568827601	/nfs/dbraw/zinc/82/76/01/568827601.db2.gz	XGJIHLWTYXPBHP-UHFFFAOYSA-N	1	1	423.973	4.669	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c1C#N	ZINC000012676123	568907367	/nfs/dbraw/zinc/90/73/67/568907367.db2.gz	VJQZGXXHOUNBMY-LJQANCHMSA-N	1	1	424.595	4.924	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c1C#N	ZINC000012676123	568907368	/nfs/dbraw/zinc/90/73/68/568907368.db2.gz	VJQZGXXHOUNBMY-LJQANCHMSA-N	1	1	424.595	4.924	50	30		HJEAMO
C=C(Cl)Cn1c2cc(SC)ccc2cc(C[N@@H+](C)CCc2ccccn2)c1=O	ZINC000011982629	568992648	/nfs/dbraw/zinc/99/26/48/568992648.db2.gz	QSXGJZCRBMWREY-UHFFFAOYSA-N	1	1	413.974	4.545	50	30		HJEAMO
Cc1ccccc1CC[N@H+]1CCC[C@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1	ZINC000012837035	568997111	/nfs/dbraw/zinc/99/71/11/568997111.db2.gz	AOMCREBPJCHWFK-AREMUKBSSA-N	1	1	418.625	4.504	50	30		HJEAMO
Cc1ccccc1CC[N@@H+]1CCC[C@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1	ZINC000012837035	568997112	/nfs/dbraw/zinc/99/71/12/568997112.db2.gz	AOMCREBPJCHWFK-AREMUKBSSA-N	1	1	418.625	4.504	50	30		HJEAMO
N#Cc1nc(Cc2cccc3ccccc32)oc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000054360538	569072157	/nfs/dbraw/zinc/07/21/57/569072157.db2.gz	VWRUTTBUJVEWFW-UHFFFAOYSA-N	1	1	408.505	4.612	50	30		HJEAMO
CC(C)(C)c1ccc(-c2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)o2)cc1	ZINC000054358661	569072188	/nfs/dbraw/zinc/07/21/88/569072188.db2.gz	LOSZWEQTCLHNSB-UHFFFAOYSA-N	1	1	400.526	4.833	50	30		HJEAMO
C[NH+](C)[C@@H](CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1Cl	ZINC000023080325	522007487	/nfs/dbraw/zinc/00/74/87/522007487.db2.gz	UPBSSVRCLPPHSP-OTOIZHKDSA-N	1	1	420.944	4.641	50	30		HJEAMO
CSc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1	ZINC000055252376	525972634	/nfs/dbraw/zinc/97/26/34/525972634.db2.gz	AMDRMXBKLRDZAW-SFHVURJKSA-N	1	1	413.608	4.687	50	30		HJEAMO
COc1ccc(CC[N@@H+](C)CCC[C@@]2(C#N)CCSc3ccccc32)cc1OC	ZINC000004489085	557559418	/nfs/dbraw/zinc/55/94/18/557559418.db2.gz	NQHWUDBPNNPJPK-DEOSSOPVSA-N	1	1	410.583	4.916	50	30		HJEAMO
N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2	ZINC000022808289	557828636	/nfs/dbraw/zinc/82/86/36/557828636.db2.gz	XJPGYOAMVMIZKU-UHFFFAOYSA-N	1	1	419.575	4.909	50	30		HJEAMO
N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2	ZINC000022808289	557828640	/nfs/dbraw/zinc/82/86/40/557828640.db2.gz	XJPGYOAMVMIZKU-UHFFFAOYSA-N	1	1	419.575	4.909	50	30		HJEAMO
CCOc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1O	ZINC000019771430	558279981	/nfs/dbraw/zinc/27/99/81/558279981.db2.gz	QEGSDYJHBDLGKO-NHFJDJAPSA-N	1	1	415.537	4.532	50	30		HJEAMO
CCN(CC)c1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c(O)c1	ZINC000019773340	558280530	/nfs/dbraw/zinc/28/05/30/558280530.db2.gz	QVTXXDKOBLBANO-ZXVVBBHZSA-N	1	1	416.569	4.543	50	30		HJEAMO
CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C\C=[NH+]\c1ccccc1	ZINC000013562443	558540574	/nfs/dbraw/zinc/54/05/74/558540574.db2.gz	COJFQYWIEHIOKA-BCFQCKSHSA-N	1	1	423.460	4.890	50	30		HJEAMO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c1C#N	ZINC000008229733	568983525	/nfs/dbraw/zinc/98/35/25/568983525.db2.gz	CJKXEUWUCQEFDY-NRFANRHFSA-N	1	1	418.566	4.862	50	30		HJEAMO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c1C#N	ZINC000008229733	568983527	/nfs/dbraw/zinc/98/35/27/568983527.db2.gz	CJKXEUWUCQEFDY-NRFANRHFSA-N	1	1	418.566	4.862	50	30		HJEAMO
C=C(C)C[N@H+](CC)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c32)C1	ZINC000012281445	568993948	/nfs/dbraw/zinc/99/39/48/568993948.db2.gz	PUICPFRNYAXXNB-FQEVSTJZSA-N	1	1	421.610	4.846	50	30		HJEAMO
COc1c(C)cc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1C	ZINC000014975536	569003917	/nfs/dbraw/zinc/00/39/17/569003917.db2.gz	TZRKAGNRPCWIRP-QHCPKHFHSA-N	1	1	419.565	4.529	50	30		HJEAMO
C[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000006265982	569036116	/nfs/dbraw/zinc/03/61/16/569036116.db2.gz	LPRKJRQPJHJQEV-XXQDRHBBSA-N	1	1	401.432	4.862	50	30		HJEAMO
C[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000006265982	569036117	/nfs/dbraw/zinc/03/61/17/569036117.db2.gz	LPRKJRQPJHJQEV-XXQDRHBBSA-N	1	1	401.432	4.862	50	30		HJEAMO
C=CCC[C@H](O)C[N@H+](CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1	ZINC000036147844	518723521	/nfs/dbraw/zinc/72/35/21/518723521.db2.gz	LLAOFXXYDQRXFU-SFHVURJKSA-N	1	1	415.921	4.663	50	30		HJEAMO
CC[NH+](CC)c1ccc(NC=C2C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1	ZINC000002818535	557395555	/nfs/dbraw/zinc/39/55/55/557395555.db2.gz	NBHPVQHQKBEWQW-CYVLTUHYSA-N	1	1	418.493	4.832	50	30		HJEAMO
Cc1ccc(NC(=O)ONC(=[NH2+])c2ccc(OC(=O)Nc3ccc(C)cc3)cc2)cc1	ZINC000013563482	558540831	/nfs/dbraw/zinc/54/08/31/558540831.db2.gz	FRFZUPQJSPOMCD-UHFFFAOYSA-N	1	1	418.453	4.783	50	30		HJEAMO
C#CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1cccn1Cc1ccc(C(C)(C)C)cc1	ZINC000004879940	559196176	/nfs/dbraw/zinc/19/61/76/559196176.db2.gz	MHJLHTVOOYAYGW-SANMLTNESA-N	1	1	424.629	4.693	50	30		HJEAMO
CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)cc2)c2ccccc21	ZINC000096498675	568755675	/nfs/dbraw/zinc/75/56/75/568755675.db2.gz	DZUHKXYWWNGRCN-QKWZMAAQSA-N	1	1	420.553	4.639	50	30		HJEAMO
CCC[NH+](CCC)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1	ZINC000003171459	568859541	/nfs/dbraw/zinc/85/95/41/568859541.db2.gz	WHHAGMXMYXCKGS-MRXNPFEDSA-N	1	1	420.376	4.871	50	30		HJEAMO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c1C#N	ZINC000008229730	568983545	/nfs/dbraw/zinc/98/35/45/568983545.db2.gz	CJKXEUWUCQEFDY-OAQYLSRUSA-N	1	1	418.566	4.862	50	30		HJEAMO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c1C#N	ZINC000008229730	568983547	/nfs/dbraw/zinc/98/35/47/568983547.db2.gz	CJKXEUWUCQEFDY-OAQYLSRUSA-N	1	1	418.566	4.862	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)c1C#N	ZINC000008314519	568989591	/nfs/dbraw/zinc/98/95/91/568989591.db2.gz	BSOXWLWYVMBUAA-RXVVDRJESA-N	1	1	410.587	4.680	50	30		HJEAMO
Cc1ccccc1CC[N@H+]1CCC[C@@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1	ZINC000012837033	568997206	/nfs/dbraw/zinc/99/72/06/568997206.db2.gz	AOMCREBPJCHWFK-SANMLTNESA-N	1	1	418.625	4.504	50	30		HJEAMO
Cc1ccccc1CC[N@@H+]1CCC[C@@H](CN(C)Cc2ccc(C#CC(C)(C)O)cc2)C1	ZINC000012837033	568997207	/nfs/dbraw/zinc/99/72/07/568997207.db2.gz	AOMCREBPJCHWFK-SANMLTNESA-N	1	1	418.625	4.504	50	30		HJEAMO
C=C(C)C[N@H+](CC)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21	ZINC000055414722	518599402	/nfs/dbraw/zinc/59/94/02/518599402.db2.gz	VTHWEFZFGWHZQF-UHFFFAOYSA-N	1	1	422.960	4.584	50	30		HJEAMO
Cc1noc(-c2ccc(Cl)cc2)c1C(=O)ONC(=[NH2+])c1ccc(C(F)(F)F)cc1	ZINC000012369690	558389126	/nfs/dbraw/zinc/38/91/26/558389126.db2.gz	NNBBFXMCWFZIAD-UHFFFAOYSA-N	1	1	423.778	4.800	50	30		HJEAMO
C=C(C)C[N@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccccc1	ZINC000014881317	569003857	/nfs/dbraw/zinc/00/38/57/569003857.db2.gz	ITKZSQTXXVWBPH-UHFFFAOYSA-N	1	1	423.538	4.733	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000009516737	571265073	/nfs/dbraw/zinc/26/50/73/571265073.db2.gz	WDCIHNQTDOIYNM-QUCCMNQESA-N	1	1	418.566	4.803	50	30		HJEAMO
N#CCn1c(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000009516737	571265074	/nfs/dbraw/zinc/26/50/74/571265074.db2.gz	WDCIHNQTDOIYNM-QUCCMNQESA-N	1	1	418.566	4.803	50	30		HJEAMO
C=CCC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146694	518725448	/nfs/dbraw/zinc/72/54/48/518725448.db2.gz	XSDSKALTTVZUEE-VXKWHMMOSA-N	1	1	416.924	4.801	50	30		HJEAMO
C[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000027838933	524092015	/nfs/dbraw/zinc/09/20/15/524092015.db2.gz	LPRKJRQPJHJQEV-FCQRAFMMSA-N	1	1	401.432	4.862	50	30		HJEAMO
C[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000027838933	524092021	/nfs/dbraw/zinc/09/20/21/524092021.db2.gz	LPRKJRQPJHJQEV-FCQRAFMMSA-N	1	1	401.432	4.862	50	30		HJEAMO
CC(C)Oc1cccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)c1	ZINC000012590874	568995303	/nfs/dbraw/zinc/99/53/03/568995303.db2.gz	FEQKFAGKZAVCBZ-DEOSSOPVSA-N	1	1	419.565	4.691	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000009516738	571265141	/nfs/dbraw/zinc/26/51/41/571265141.db2.gz	WDCIHNQTDOIYNM-ICSRJNTNSA-N	1	1	418.566	4.803	50	30		HJEAMO
N#CCn1c(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000009516738	571265142	/nfs/dbraw/zinc/26/51/42/571265142.db2.gz	WDCIHNQTDOIYNM-ICSRJNTNSA-N	1	1	418.566	4.803	50	30		HJEAMO
C[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)C1	ZINC000033561557	524229055	/nfs/dbraw/zinc/22/90/55/524229055.db2.gz	DWAVYTRHUISLTO-XXQDRHBBSA-N	1	1	417.431	4.742	50	30		HJEAMO
C[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)C1	ZINC000033561557	524229071	/nfs/dbraw/zinc/22/90/71/524229071.db2.gz	DWAVYTRHUISLTO-XXQDRHBBSA-N	1	1	417.431	4.742	50	30		HJEAMO
O=S(=O)(OCC[NH+](Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1	ZINC000055421697	527261237	/nfs/dbraw/zinc/26/12/37/527261237.db2.gz	XZNPLLSZHYJBJS-UHFFFAOYSA-N	1	1	415.942	4.748	50	30		HJEAMO
CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21	ZINC000004116459	557515778	/nfs/dbraw/zinc/51/57/78/557515778.db2.gz	DZUHKXYWWNGRCN-OWSFEGEDSA-N	1	1	420.553	4.639	50	30		HJEAMO
N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000007983907	568964012	/nfs/dbraw/zinc/96/40/12/568964012.db2.gz	OBUGMWDRYNWQEN-OAQYLSRUSA-N	1	1	413.546	4.714	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@H]3CCCC[C@@H]32)c1C#N	ZINC000008314517	568989596	/nfs/dbraw/zinc/98/95/96/568989596.db2.gz	BSOXWLWYVMBUAA-NQIIRXRSSA-N	1	1	410.587	4.680	50	30		HJEAMO
Cc1onc(-c2ccccc2Cl)c1NC(=O)ONC(=[NH2+])c1ccc(Cl)cc1	ZINC000004322692	557540960	/nfs/dbraw/zinc/54/09/60/557540960.db2.gz	SAIRYWTVRQQWFL-UHFFFAOYSA-N	1	1	405.241	4.826	50	30		HJEAMO
C[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000004498726	558612296	/nfs/dbraw/zinc/61/22/96/558612296.db2.gz	LPRKJRQPJHJQEV-KERFUJQDSA-N	1	1	401.432	4.862	50	30		HJEAMO
C[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000004498726	558612298	/nfs/dbraw/zinc/61/22/98/558612298.db2.gz	LPRKJRQPJHJQEV-KERFUJQDSA-N	1	1	401.432	4.862	50	30		HJEAMO
C=CCC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000104984697	560859169	/nfs/dbraw/zinc/85/91/69/560859169.db2.gz	XSDSKALTTVZUEE-FGZHOGPDSA-N	1	1	416.924	4.801	50	30		HJEAMO
CCC[NH+](CCC)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1	ZINC000003171461	568859533	/nfs/dbraw/zinc/85/95/33/568859533.db2.gz	WHHAGMXMYXCKGS-INIZCTEOSA-N	1	1	420.376	4.871	50	30		HJEAMO
N#Cc1nc(-c2cccc(F)c2)oc1N1CCCC2=C[C@H]3C[C@H](C[N@H+]4CCCC[C@H]34)[C@@H]21	ZINC000036370076	569153788	/nfs/dbraw/zinc/15/37/88/569153788.db2.gz	OIWQJGPNXMRMRG-TWRVUUBYSA-N	1	1	418.516	4.752	50	30	biogenic	HJEAMO
C[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(Br)cc3)C2=O)C1	ZINC000032136150	524092111	/nfs/dbraw/zinc/09/21/11/524092111.db2.gz	YIFHAYRGSLQIIJ-DCBSDEPNSA-N	1	1	412.331	4.606	50	30		HJEAMO
C[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(Br)cc3)C2=O)C1	ZINC000032136150	524092120	/nfs/dbraw/zinc/09/21/20/524092120.db2.gz	YIFHAYRGSLQIIJ-DCBSDEPNSA-N	1	1	412.331	4.606	50	30		HJEAMO
Cc1ccc2cc(CN3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)c(Cl)nc2c1	ZINC000022935047	558360090	/nfs/dbraw/zinc/36/00/90/558360090.db2.gz	JZNDKXVXKABRCW-UHFFFAOYSA-N	1	1	404.945	4.776	50	30		HJEAMO
N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2	ZINC000023153763	559021748	/nfs/dbraw/zinc/02/17/48/559021748.db2.gz	JRNAIUJGKCREEB-UHFFFAOYSA-N	1	1	401.535	4.749	50	30		HJEAMO
N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2	ZINC000023153763	559021750	/nfs/dbraw/zinc/02/17/50/559021750.db2.gz	JRNAIUJGKCREEB-UHFFFAOYSA-N	1	1	401.535	4.749	50	30		HJEAMO
C=CC[NH+](CC=C)C[C@H](O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1	ZINC000002978994	568613144	/nfs/dbraw/zinc/61/31/44/568613144.db2.gz	DPEIVVVDAAHBCH-QFIPXVFZSA-N	1	1	418.537	4.555	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@H]3CCCC[C@H]32)c1C#N	ZINC000229987268	568716192	/nfs/dbraw/zinc/71/61/92/568716192.db2.gz	BSOXWLWYVMBUAA-WIYYLYMNSA-N	1	1	410.587	4.680	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000004028405	568934120	/nfs/dbraw/zinc/93/41/20/568934120.db2.gz	HTXWDJQLFQMPGP-MENGARFESA-N	1	1	411.586	4.530	50	30	biogenic	HJEAMO
[NH2+]=C(NOC(=O)c1ccccc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1	ZINC000004394826	557551796	/nfs/dbraw/zinc/55/17/96/557551796.db2.gz	PRADLJKTNPNGRW-UHFFFAOYSA-N	1	1	402.237	4.658	50	30		HJEAMO
C/C(=N\N1CC[NH+](Cc2ccc(C)cc2C)CC1)c1ccc(Br)cc1	ZINC000020171081	558343351	/nfs/dbraw/zinc/34/33/51/558343351.db2.gz	BLBFIJHPWBAXCM-PTGBLXJZSA-N	1	1	400.364	4.608	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@H]12	ZINC000004364846	558461344	/nfs/dbraw/zinc/46/13/44/558461344.db2.gz	HTXWDJQLFQMPGP-WCQONYCWSA-N	1	1	411.586	4.530	50	30		HJEAMO
C=CC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccccc1	ZINC000004873901	559194894	/nfs/dbraw/zinc/19/48/94/559194894.db2.gz	NFWOWDFTCDUWFG-UHFFFAOYSA-N	1	1	402.538	4.848	50	30		HJEAMO
C=CC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccccc1	ZINC000004873901	559194896	/nfs/dbraw/zinc/19/48/96/559194896.db2.gz	NFWOWDFTCDUWFG-UHFFFAOYSA-N	1	1	402.538	4.848	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@@H]12	ZINC000061997620	560565069	/nfs/dbraw/zinc/56/50/69/560565069.db2.gz	BVOXDGZFFZFRNN-RIDQRPLBSA-N	1	1	422.613	4.820	50	30	biogenic	HJEAMO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+](C)[C@H](C)c2ccccc2)c1C#N	ZINC000015030545	568747040	/nfs/dbraw/zinc/74/70/40/568747040.db2.gz	DWTCZOJUCSLZEU-HXUWFJFHSA-N	1	1	400.526	4.656	50	30		HJEAMO
COc1ccc(C[N@@H+](CC(=O)Nc2ccccc2C#N)[C@H](C)Cc2cccs2)cc1	ZINC000012567511	568860548	/nfs/dbraw/zinc/86/05/48/568860548.db2.gz	ANMYTVCJOKFIEK-GOSISDBHSA-N	1	1	419.550	4.700	50	30		HJEAMO
COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2ccccc2SCC#N)cc1	ZINC000008325445	568991373	/nfs/dbraw/zinc/99/13/73/568991373.db2.gz	SMKATMTZCMXNOM-OAQYLSRUSA-N	1	1	409.555	4.867	50	30		HJEAMO
COc1ccc([C@H]2CCCCC[N@H+]2CC(=O)Nc2ccccc2SCC#N)cc1	ZINC000008325445	568991375	/nfs/dbraw/zinc/99/13/75/568991375.db2.gz	SMKATMTZCMXNOM-OAQYLSRUSA-N	1	1	409.555	4.867	50	30		HJEAMO
N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1	ZINC000035673084	569048595	/nfs/dbraw/zinc/04/85/95/569048595.db2.gz	SZDVAIWWHAFBMD-FQEVSTJZSA-N	1	1	407.905	4.901	50	30		HJEAMO
N#Cc1c(NC(=O)CC[N@@H+]2CCC[C@H]2Cc2ccccc2Cl)sc2c1CCC2	ZINC000069923982	571249960	/nfs/dbraw/zinc/24/99/60/571249960.db2.gz	KHQJZVSZUXUTRB-INIZCTEOSA-N	1	1	413.974	4.798	50	30		HJEAMO
C=CCC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1	ZINC000036146695	518718760	/nfs/dbraw/zinc/71/87/60/518718760.db2.gz	XSDSKALTTVZUEE-YADHBBJMSA-N	1	1	416.924	4.801	50	30		HJEAMO
CSc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1	ZINC000055252378	525973278	/nfs/dbraw/zinc/97/32/78/525973278.db2.gz	AMDRMXBKLRDZAW-GOSISDBHSA-N	1	1	413.608	4.687	50	30		HJEAMO
N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2	ZINC000019904562	569433300	/nfs/dbraw/zinc/43/33/00/569433300.db2.gz	BNCHOUXHIKSPDQ-UHFFFAOYSA-N	1	1	404.564	4.987	50	30		HJEAMO
N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2	ZINC000019904562	569433302	/nfs/dbraw/zinc/43/33/02/569433302.db2.gz	BNCHOUXHIKSPDQ-UHFFFAOYSA-N	1	1	404.564	4.987	50	30		HJEAMO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)s1	ZINC000055107541	519330298	/nfs/dbraw/zinc/33/02/98/519330298.db2.gz	YAKATQYAFORXBG-KRWDZBQOSA-N	1	1	401.959	4.619	50	30		HJEAMO
COc1ccc(/N=C2\[C@@H]([NH+]3CCCC3)C(C)(C)C(=O)N2c2ccc(Cl)cc2)cc1	ZINC000021152096	523472929	/nfs/dbraw/zinc/47/29/29/523472929.db2.gz	CNVCUGNDBYSLKZ-YXQDFNCHSA-N	1	1	411.933	4.916	50	30		HJEAMO
C[C@@H](c1cccs1)[N@H+](C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2	ZINC000032824030	526142644	/nfs/dbraw/zinc/14/26/44/526142644.db2.gz	UTXAKMWAPQAEOH-KRWDZBQOSA-N	1	1	418.566	4.921	50	30		HJEAMO
C[C@@H](c1cccs1)[N@@H+](C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2	ZINC000032824030	526142654	/nfs/dbraw/zinc/14/26/54/526142654.db2.gz	UTXAKMWAPQAEOH-KRWDZBQOSA-N	1	1	418.566	4.921	50	30		HJEAMO
CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C/C=[NH+]/c1ccccc1	ZINC000003062568	557443970	/nfs/dbraw/zinc/44/39/70/557443970.db2.gz	COJFQYWIEHIOKA-ZOXVAVCCSA-N	1	1	423.460	4.890	50	30		HJEAMO
COc1ccc(C(=[NH2+])NOC(=O)N2c3ccccc3Sc3ccccc32)cc1OC	ZINC000009380316	557841119	/nfs/dbraw/zinc/84/11/19/557841119.db2.gz	XKHZMWGWGIDBML-UHFFFAOYSA-N	1	1	421.478	4.764	50	30		HJEAMO
COc1ccc(C(=[NH2+])NOC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCCC1	ZINC000012367381	558388520	/nfs/dbraw/zinc/38/85/20/558388520.db2.gz	MTFZFKJROHSATK-UHFFFAOYSA-N	1	1	422.403	4.513	50	30		HJEAMO
N#Cc1c(NC(=O)C[NH2+][C@@H](c2cccs2)c2ccc(F)cc2)sc2c1CCC2	ZINC000057281423	568825908	/nfs/dbraw/zinc/82/59/08/568825908.db2.gz	AIMVNAGALZCLLW-HXUWFJFHSA-N	1	1	411.527	4.627	50	30		HJEAMO
C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12	ZINC000019782112	569018324	/nfs/dbraw/zinc/01/83/24/569018324.db2.gz	UTHIUJQHCOAGDF-RTBURBONSA-N	1	1	412.603	4.897	50	30		HJEAMO
C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12	ZINC000019782112	569018325	/nfs/dbraw/zinc/01/83/25/569018325.db2.gz	UTHIUJQHCOAGDF-RTBURBONSA-N	1	1	412.603	4.897	50	30		HJEAMO
C[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)C1	ZINC000033338391	524092040	/nfs/dbraw/zinc/09/20/40/524092040.db2.gz	DWAVYTRHUISLTO-FCQRAFMMSA-N	1	1	417.431	4.742	50	30		HJEAMO
C[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(OC(F)(F)F)cc3)C2=O)C1	ZINC000033338391	524092047	/nfs/dbraw/zinc/09/20/47/524092047.db2.gz	DWAVYTRHUISLTO-FCQRAFMMSA-N	1	1	417.431	4.742	50	30		HJEAMO
COc1ccccc1OCC[N@@H+](C)CCC[C@@](C#N)(c1ccccc1OC)C(C)C	ZINC000043191082	524670197	/nfs/dbraw/zinc/67/01/97/524670197.db2.gz	REVGTUCEXSXILU-VWLOTQADSA-N	1	1	410.558	4.912	50	30		HJEAMO
[NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)N1c2ccccc2Sc2ccccc21	ZINC000009031492	557820066	/nfs/dbraw/zinc/82/00/66/557820066.db2.gz	JBKDGZARAZZIPM-UHFFFAOYSA-N	1	1	420.450	4.849	50	30		HJEAMO
Cc1ccc(C(=O)ONC(=[NH2+])c2ccc(Oc3c(Cl)cncc3Cl)cc2)cc1	ZINC000012369955	558389255	/nfs/dbraw/zinc/38/92/55/558389255.db2.gz	PFGUYFXATFBWLH-UHFFFAOYSA-N	1	1	416.264	4.966	50	30		HJEAMO
Cc1cc2c(cc1C)C(N[NH+]=C1NC(C)(C)Cc3cc(C)c(C)cc31)=NC(C)(C)C2	ZINC000016310824	558785368	/nfs/dbraw/zinc/78/53/68/558785368.db2.gz	UZPNCHGTNHRMNL-UHFFFAOYSA-N	1	1	402.586	4.877	50	30		HJEAMO
CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C\C=[NH+]c1ccccc1	ZINC000254503763	568690850	/nfs/dbraw/zinc/69/08/50/568690850.db2.gz	COJFQYWIEHIOKA-NXRABTBVSA-N	1	1	423.460	4.890	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000230019521	568801663	/nfs/dbraw/zinc/80/16/63/568801663.db2.gz	WDCIHNQTDOIYNM-UYAOXDASSA-N	1	1	418.566	4.803	50	30		HJEAMO
N#CCn1c(C[N@H+]2CCC[C@H]3CCCC[C@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000230019521	568801666	/nfs/dbraw/zinc/80/16/66/568801666.db2.gz	WDCIHNQTDOIYNM-UYAOXDASSA-N	1	1	418.566	4.803	50	30		HJEAMO
C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1cccc([N+](=O)[O-])c1	ZINC000019682483	558957066	/nfs/dbraw/zinc/95/70/66/558957066.db2.gz	UGQUVGMUWIIAFL-ITYLOYPMSA-N	1	1	412.493	4.706	50	30		HJEAMO
[NH2+]=C(Nc1ccc2ccccc2c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000100041345	559115695	/nfs/dbraw/zinc/11/56/95/559115695.db2.gz	IXBAELKGHIHFIV-GOSISDBHSA-N	1	1	409.898	4.505	50	30		HJEAMO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2	ZINC000020111981	568588954	/nfs/dbraw/zinc/58/89/54/568588954.db2.gz	PXGZVCMWRIZPLL-XIKIPACMSA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2	ZINC000020111981	568588955	/nfs/dbraw/zinc/58/89/55/568588955.db2.gz	PXGZVCMWRIZPLL-XIKIPACMSA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=[NH2+])Cc1ccc(Cl)cc1Cl	ZINC000004912917	569071671	/nfs/dbraw/zinc/07/16/71/569071671.db2.gz	KWTOTHYODYDAGA-UHFFFAOYSA-N	1	1	415.704	4.862	50	30		HJEAMO
C=CCC[C@@H](O)C[N@H+](CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1	ZINC000036147841	518716550	/nfs/dbraw/zinc/71/65/50/518716550.db2.gz	LLAOFXXYDQRXFU-GOSISDBHSA-N	1	1	415.921	4.663	50	30		HJEAMO
C=CCc1cc(OCC)cc(C[N@@H+](C)Cc2ccc(OC(F)F)c(OC)c2)c1O	ZINC000040149261	519134584	/nfs/dbraw/zinc/13/45/84/519134584.db2.gz	RJUCYDIGZHMQLX-UHFFFAOYSA-N	1	1	407.457	4.761	50	30		HJEAMO
O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1	ZINC000023369235	526752699	/nfs/dbraw/zinc/75/26/99/526752699.db2.gz	BPPMEMULCHDSKB-NRFANRHFSA-N	1	1	415.455	4.534	50	30		HJEAMO
CC(C)Cc1ccc([C@H](C)C(=O)ONC(=[NH2+])c2ccc(OC(F)(F)F)cc2)cc1	ZINC000004390539	557550936	/nfs/dbraw/zinc/55/09/36/557550936.db2.gz	AEQMDYSWCPEKML-AWEZNQCLSA-N	1	1	408.420	4.751	50	30		HJEAMO
Cc1cc(C)cc(N(CCC#N)C(=O)C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)c1	ZINC000015302574	558731082	/nfs/dbraw/zinc/73/10/82/558731082.db2.gz	OVGTYWFFFLIXHT-UHFFFAOYSA-N	1	1	403.448	4.701	50	30		HJEAMO
Cc1cc(C)cc(N(CCC#N)C(=O)C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)c1	ZINC000015302574	558731085	/nfs/dbraw/zinc/73/10/85/558731085.db2.gz	OVGTYWFFFLIXHT-UHFFFAOYSA-N	1	1	403.448	4.701	50	30		HJEAMO
COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000008325437	568991396	/nfs/dbraw/zinc/99/13/96/568991396.db2.gz	ILOFMNDAEQPKSI-FQEVSTJZSA-N	1	1	409.555	4.673	50	30		HJEAMO
COc1ccc([C@@H]2CCCCC[N@H+]2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000008325437	568991398	/nfs/dbraw/zinc/99/13/98/568991398.db2.gz	ILOFMNDAEQPKSI-FQEVSTJZSA-N	1	1	409.555	4.673	50	30		HJEAMO
C=CCOc1ccccc1C[N@@H+]1CCC[C@H](CCC(=O)NCc2cccc(OC)c2)C1	ZINC000012470336	568994972	/nfs/dbraw/zinc/99/49/72/568994972.db2.gz	AAJVIDRPEUNSIN-OAQYLSRUSA-N	1	1	422.569	4.569	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000252460731	569286728	/nfs/dbraw/zinc/28/67/28/569286728.db2.gz	HTXWDJQLFQMPGP-JKSVXNCRSA-N	1	1	411.586	4.530	50	30	biogenic	HJEAMO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)s1	ZINC000055107542	519330895	/nfs/dbraw/zinc/33/08/95/519330895.db2.gz	YAKATQYAFORXBG-QGZVFWFLSA-N	1	1	401.959	4.619	50	30		HJEAMO
CC1(C)C=Cc2cc(C(=[NH2+])NOC(=O)Nc3cccc(C(F)(F)F)c3)ccc2O1	ZINC000004362133	557546832	/nfs/dbraw/zinc/54/68/32/557546832.db2.gz	PVDDLVHGRKONDK-UHFFFAOYSA-N	1	1	405.376	4.759	50	30		HJEAMO
CC(C)Cc1ccc([C@@H](C)C(=O)ONC(=[NH2+])c2ccc(OC(F)(F)F)cc2)cc1	ZINC000004390538	557550604	/nfs/dbraw/zinc/55/06/04/557550604.db2.gz	AEQMDYSWCPEKML-CQSZACIVSA-N	1	1	408.420	4.751	50	30		HJEAMO
C/C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000019850201	558295337	/nfs/dbraw/zinc/29/53/37/558295337.db2.gz	IARRJWBPIULUPZ-QOMWVZHYSA-N	1	1	414.509	4.726	50	30		HJEAMO
COc1ccccc1CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2	ZINC000020230556	568595260	/nfs/dbraw/zinc/59/52/60/568595260.db2.gz	NWEXXXRFVSMGGJ-UHFFFAOYSA-N	1	1	407.564	4.971	50	30		HJEAMO
C=CC[NH+](CC=C)C[C@@H](O)COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1	ZINC000002978993	568603002	/nfs/dbraw/zinc/60/30/02/568603002.db2.gz	DPEIVVVDAAHBCH-JOCHJYFZSA-N	1	1	418.537	4.555	50	30		HJEAMO
N#Cc1nc(-c2ccco2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000020390902	568603798	/nfs/dbraw/zinc/60/37/98/568603798.db2.gz	OEZYRARCNMFUEU-UHFFFAOYSA-N	1	1	410.477	4.718	50	30	aggregator	HJEAMO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+](C)[C@@H](C)c2ccccc2)c1C#N	ZINC000015030547	568746950	/nfs/dbraw/zinc/74/69/50/568746950.db2.gz	DWTCZOJUCSLZEU-FQEVSTJZSA-N	1	1	400.526	4.656	50	30		HJEAMO
N#Cc1c(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)sc2c1CCCC2	ZINC000057846919	568863318	/nfs/dbraw/zinc/86/33/18/568863318.db2.gz	INILXMUQPLVIQX-UHFFFAOYSA-N	1	1	401.535	4.816	50	30		HJEAMO
COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000008325441	568991334	/nfs/dbraw/zinc/99/13/34/568991334.db2.gz	ILOFMNDAEQPKSI-HXUWFJFHSA-N	1	1	409.555	4.673	50	30		HJEAMO
COc1ccc([C@H]2CCCCC[N@H+]2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1	ZINC000008325441	568991336	/nfs/dbraw/zinc/99/13/36/568991336.db2.gz	ILOFMNDAEQPKSI-HXUWFJFHSA-N	1	1	409.555	4.673	50	30		HJEAMO
C[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000012436567	569401333	/nfs/dbraw/zinc/40/13/33/569401333.db2.gz	LPRKJRQPJHJQEV-VDTAOSLHSA-N	1	1	401.432	4.862	50	30		HJEAMO
C[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)C1	ZINC000012436567	569401335	/nfs/dbraw/zinc/40/13/35/569401335.db2.gz	LPRKJRQPJHJQEV-VDTAOSLHSA-N	1	1	401.432	4.862	50	30		HJEAMO
C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)[N@H+](Cc1ccccc1)CC2	ZINC000034671522	518896708	/nfs/dbraw/zinc/89/67/08/518896708.db2.gz	QANWRUIZAUTPMR-HHHXNRCGSA-N	1	1	412.533	4.515	50	30		HJEAMO
COc1ccccc1CC(=[NH2+])NOC(=O)N1c2ccccc2Sc2ccccc21	ZINC000004958138	557617395	/nfs/dbraw/zinc/61/73/95/557617395.db2.gz	RPVPVBNCBMASFL-UHFFFAOYSA-N	1	1	405.479	4.949	50	30		HJEAMO
C#CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc([NH+](CC)CC)cc1	ZINC000003772584	568868196	/nfs/dbraw/zinc/86/81/96/568868196.db2.gz	LMGYMTBEVLGAEV-UHFFFAOYSA-N	1	1	404.510	4.974	50	30		HJEAMO
C=CCOc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000020161130	569018704	/nfs/dbraw/zinc/01/87/04/569018704.db2.gz	QBOQNNPTJRKZAO-UHFFFAOYSA-N	1	1	412.533	4.799	50	30		HJEAMO
C/C(=N/N1CC[NH+](Cc2ccc(C)cc2C)CC1)c1ccc(Br)cc1	ZINC000033097060	558872923	/nfs/dbraw/zinc/87/29/23/558872923.db2.gz	BLBFIJHPWBAXCM-NKFKGCMQSA-N	1	1	400.364	4.608	50	30		HJEAMO
C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000019682480	558956876	/nfs/dbraw/zinc/95/68/76/558956876.db2.gz	GMSILFIRCCFHIH-ITYLOYPMSA-N	1	1	412.493	4.706	50	30		HJEAMO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)[N@H+](C)CC3)OCO2	ZINC000020113560	568589070	/nfs/dbraw/zinc/58/90/70/568589070.db2.gz	LXWQRNTZFGLEAV-NDDJGDGRSA-N	1	1	411.542	4.995	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)[N@@H+](C)CC3)OCO2	ZINC000020113560	568589072	/nfs/dbraw/zinc/58/90/72/568589072.db2.gz	LXWQRNTZFGLEAV-NDDJGDGRSA-N	1	1	411.542	4.995	50	30	biogenic	HJEAMO
N#Cc1cc(C[N@@H+]2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)c[nH]1	ZINC000095512406	568635314	/nfs/dbraw/zinc/63/53/14/568635314.db2.gz	ROYVLQITXRAYRQ-HXUWFJFHSA-N	1	1	402.473	4.543	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c1C#N	ZINC000012676129	568907382	/nfs/dbraw/zinc/90/73/82/568907382.db2.gz	VJQZGXXHOUNBMY-IBGZPJMESA-N	1	1	424.595	4.924	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c1C#N	ZINC000012676129	568907384	/nfs/dbraw/zinc/90/73/84/568907384.db2.gz	VJQZGXXHOUNBMY-IBGZPJMESA-N	1	1	424.595	4.924	50	30		HJEAMO
COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)Nc2ccccc2SCC#N)cc1	ZINC000008325443	568991356	/nfs/dbraw/zinc/99/13/56/568991356.db2.gz	SMKATMTZCMXNOM-NRFANRHFSA-N	1	1	409.555	4.867	50	30		HJEAMO
COc1ccc([C@@H]2CCCCC[N@H+]2CC(=O)Nc2ccccc2SCC#N)cc1	ZINC000008325443	568991358	/nfs/dbraw/zinc/99/13/58/568991358.db2.gz	SMKATMTZCMXNOM-NRFANRHFSA-N	1	1	409.555	4.867	50	30		HJEAMO
C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](CCC(=O)NCc2cccc(OC)c2)C1	ZINC000012470332	568994921	/nfs/dbraw/zinc/99/49/21/568994921.db2.gz	AAJVIDRPEUNSIN-NRFANRHFSA-N	1	1	422.569	4.569	50	30		HJEAMO
COc1c(C)cc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1C	ZINC000014975534	569004227	/nfs/dbraw/zinc/00/42/27/569004227.db2.gz	TZRKAGNRPCWIRP-HSZRJFAPSA-N	1	1	419.565	4.529	50	30		HJEAMO
C=C(C)C[N@H+](CC)[C@@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c32)C1	ZINC000014986483	569004283	/nfs/dbraw/zinc/00/42/83/569004283.db2.gz	OLUHMPNUGFYUBR-LJQANCHMSA-N	1	1	419.594	4.553	50	30		HJEAMO
C[NH+](C)[C@H](CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1Cl	ZINC000023080327	522069680	/nfs/dbraw/zinc/06/96/80/522069680.db2.gz	UPBSSVRCLPPHSP-MDRMPYQZSA-N	1	1	420.944	4.641	50	30		HJEAMO
[NH2+]=C(Nc1ccc2ccccc2c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000004413526	558523822	/nfs/dbraw/zinc/52/38/22/558523822.db2.gz	IXBAELKGHIHFIV-SFHVURJKSA-N	1	1	409.898	4.505	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000009515700	571264927	/nfs/dbraw/zinc/26/49/27/571264927.db2.gz	BKOOOXRYZWWMHD-IEBWSBKVSA-N	1	1	418.566	4.661	50	30		HJEAMO
N#CCn1c(C[N@H+]2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000009515700	571264929	/nfs/dbraw/zinc/26/49/29/571264929.db2.gz	BKOOOXRYZWWMHD-IEBWSBKVSA-N	1	1	418.566	4.661	50	30		HJEAMO
C=CCOc1ccccc1C[N@H+]1CCOc2c(cc(-c3cccnc3)cc2OC)C1	ZINC000055120020	519069341	/nfs/dbraw/zinc/06/93/41/519069341.db2.gz	FGMWYGIBWFSQPB-UHFFFAOYSA-N	1	1	402.494	4.717	50	30		HJEAMO
C=CCOc1ccccc1C[N@@H+]1CCOc2c(cc(-c3cccnc3)cc2OC)C1	ZINC000055120020	519069347	/nfs/dbraw/zinc/06/93/47/519069347.db2.gz	FGMWYGIBWFSQPB-UHFFFAOYSA-N	1	1	402.494	4.717	50	30		HJEAMO
CC[NH+]1CCN([C@@H](c2cccs2)[C@@H](C)NC(=S)Nc2cc(C)ccc2C)CC1	ZINC000022941995	521692803	/nfs/dbraw/zinc/69/28/03/521692803.db2.gz	DIEPRJNKJIPQKC-WIYYLYMNSA-N	1	1	416.660	4.830	50	30		HJEAMO
COc1ccc(/N=C2\[C@H]([NH+]3CCCC3)C(C)(C)C(=O)N2c2ccc(Cl)cc2)cc1	ZINC000021152099	523471978	/nfs/dbraw/zinc/47/19/78/523471978.db2.gz	CNVCUGNDBYSLKZ-MEQARESCSA-N	1	1	411.933	4.916	50	30		HJEAMO
CC[NH+]1CCN([C@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(C)c2C)CC1	ZINC000022941975	558794880	/nfs/dbraw/zinc/79/48/80/558794880.db2.gz	OCGCHENCXSGMAE-NQIIRXRSSA-N	1	1	416.660	4.830	50	30		HJEAMO
CCCCCCCOc1ccc(C[NH2+][C@H](C)c2nnc3n2CCC3)cc1OCC	ZINC000097971404	558997847	/nfs/dbraw/zinc/99/78/47/558997847.db2.gz	PGHGHCKSDMELRI-GOSISDBHSA-N	1	1	400.567	4.823	50	30		HJEAMO
Cc1cc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n2c3ccccc3nc2c1C#N	ZINC000020057617	568586681	/nfs/dbraw/zinc/58/66/81/568586681.db2.gz	FCTNJQKXKRSARR-UHFFFAOYSA-N	1	1	415.928	4.643	50	30		HJEAMO
C#Cc1ccc(C[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)cc1	ZINC000012430986	568722222	/nfs/dbraw/zinc/72/22/22/568722222.db2.gz	MZQKNVLSCPHADL-QFIPXVFZSA-N	1	1	411.505	4.706	50	30		HJEAMO
N#CCn1c(C[N@@H+]2CCC[C@@H]3CCCC[C@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000230019513	568801791	/nfs/dbraw/zinc/80/17/91/568801791.db2.gz	WDCIHNQTDOIYNM-AZUAARDMSA-N	1	1	418.566	4.803	50	30		HJEAMO
N#CCn1c(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)nc2scc(-c3ccccc3)c2c1=O	ZINC000230019513	568801792	/nfs/dbraw/zinc/80/17/92/568801792.db2.gz	WDCIHNQTDOIYNM-AZUAARDMSA-N	1	1	418.566	4.803	50	30		HJEAMO
COc1ccc(C[N@@H+](CC(=O)Nc2ccccc2C#N)[C@@H](C)Cc2cccs2)cc1	ZINC000012567510	568860496	/nfs/dbraw/zinc/86/04/96/568860496.db2.gz	ANMYTVCJOKFIEK-SFHVURJKSA-N	1	1	419.550	4.700	50	30		HJEAMO
COc1ccc(CCC2CC[NH+](CC(=O)Nc3cc(Cl)ccc3C#N)CC2)cc1	ZINC000012767257	568949032	/nfs/dbraw/zinc/94/90/32/568949032.db2.gz	PXEDPPOOMTXAKY-UHFFFAOYSA-N	1	1	411.933	4.504	50	30		HJEAMO
C[NH+](C)[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1ccc(F)cc1F	ZINC000238923892	569228373	/nfs/dbraw/zinc/22/83/73/569228373.db2.gz	QDESGCTYFSTJOB-JOCHJYFZSA-N	1	1	418.447	5.359	50	30		HJEAMO
CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21	ZINC000008611796	571094741	/nfs/dbraw/zinc/09/47/41/571094741.db2.gz	XFJUIIGKDFPAIO-WOOPDLCSSA-N	1	1	404.554	4.939	50	30	aggregator	HJEAMO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N@H+](C)CC3)OCO2	ZINC000033918686	521886197	/nfs/dbraw/zinc/88/61/97/521886197.db2.gz	PXGZVCMWRIZPLL-GUKSKWGUSA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N@@H+](C)CC3)OCO2	ZINC000033918686	521886206	/nfs/dbraw/zinc/88/62/06/521886206.db2.gz	PXGZVCMWRIZPLL-GUKSKWGUSA-N	1	1	411.542	4.851	50	30	biogenic	HJEAMO
CCCc1c(C(=O)ONC(=[NH2+])c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1	ZINC000004324017	557541397	/nfs/dbraw/zinc/54/13/97/557541397.db2.gz	UIRCJJNUMIQVNB-UHFFFAOYSA-N	1	1	404.514	4.600	50	30		HJEAMO
[NH2+]=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	ZINC000016247490	559076254	/nfs/dbraw/zinc/07/62/54/559076254.db2.gz	IJVQXUKAOHAXTP-UHFFFAOYSA-N	1	1	423.310	4.835	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@H]12	ZINC000004028404	568934069	/nfs/dbraw/zinc/93/40/69/568934069.db2.gz	HTXWDJQLFQMPGP-WJXVZKHPSA-N	1	1	411.586	4.530	50	30	biogenic	HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCN(c5cccc(C)c5)[C@H](C)C4)[C@H]3C[C@@H]12	ZINC000059415279	568953099	/nfs/dbraw/zinc/95/30/99/568953099.db2.gz	BVOXDGZFFZFRNN-IJDWPNCVSA-N	1	1	422.613	4.820	50	30	biogenic	HJEAMO
C=CCC1(CC=C)CCCC[N@@H+]1Cc1nc(-c2ccc(OC)c(OC)c2OC)no1	ZINC000011843940	568992495	/nfs/dbraw/zinc/99/24/95/568992495.db2.gz	DRACZTCMLSCRNH-UHFFFAOYSA-N	1	1	413.518	4.639	50	30		HJEAMO
C[C@@H](c1ccc(S(C)(=O)=O)cc1)[N@H+](C)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000013011328	569050582	/nfs/dbraw/zinc/05/05/82/569050582.db2.gz	ZVNFIOXPQRDDNR-SFHVURJKSA-N	1	1	404.535	4.822	50	30		HJEAMO
C[C@@H](c1ccc(S(C)(=O)=O)cc1)[N@@H+](C)Cc1ccc(-c2ccccc2C#N)cc1	ZINC000013011328	569050583	/nfs/dbraw/zinc/05/05/83/569050583.db2.gz	ZVNFIOXPQRDDNR-SFHVURJKSA-N	1	1	404.535	4.822	50	30		HJEAMO
CC[NH+]1CCN(c2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C#N)CC1	ZINC000002399788	569394851	/nfs/dbraw/zinc/39/48/51/569394851.db2.gz	URLFQIFCWLTZPO-UHFFFAOYSA-N	1	1	422.916	4.588	50	30		HJEAMO
CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1	ZINC000023153760	559021836	/nfs/dbraw/zinc/02/18/36/559021836.db2.gz	XGUHEWSZMLNMHB-UHFFFAOYSA-N	1	1	417.534	4.829	50	30		HJEAMO
CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1	ZINC000023153760	559021837	/nfs/dbraw/zinc/02/18/37/559021837.db2.gz	XGUHEWSZMLNMHB-UHFFFAOYSA-N	1	1	417.534	4.829	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000252441132	569285611	/nfs/dbraw/zinc/28/56/11/569285611.db2.gz	HTXWDJQLFQMPGP-PUFKYLQASA-N	1	1	411.586	4.530	50	30		HJEAMO
CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+]1CCOCC1	ZINC000019808416	569430576	/nfs/dbraw/zinc/43/05/76/569430576.db2.gz	CSYIDGGOUPKPIW-UHFFFAOYSA-N	1	1	419.573	4.535	50	30		HJEAMO
Cc1ccsc1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1cccs1	ZINC000009741756	571283634	/nfs/dbraw/zinc/28/36/34/571283634.db2.gz	GFJFEWNIMLGDMM-UHFFFAOYSA-N	1	1	412.584	4.527	50	30		HJEAMO
Cc1ccsc1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1cccs1	ZINC000009741756	571283635	/nfs/dbraw/zinc/28/36/35/571283635.db2.gz	GFJFEWNIMLGDMM-UHFFFAOYSA-N	1	1	412.584	4.527	50	30		HJEAMO
Cc1c(C)n(Cc2cccs2)c(NC(=O)C[N@H+]2CCC[C@@H]3CCCC[C@H]32)c1C#N	ZINC000229987260	568716340	/nfs/dbraw/zinc/71/63/40/568716340.db2.gz	BSOXWLWYVMBUAA-GHTZIAJQSA-N	1	1	410.587	4.680	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@H]12	ZINC000012659716	568906823	/nfs/dbraw/zinc/90/68/23/568906823.db2.gz	HTXWDJQLFQMPGP-MOHLLJBMSA-N	1	1	411.586	4.530	50	30	biogenic	HJEAMO
N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000007983904	568964046	/nfs/dbraw/zinc/96/40/46/568964046.db2.gz	OBUGMWDRYNWQEN-NRFANRHFSA-N	1	1	413.546	4.714	50	30		HJEAMO
CCCC[N@@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)cc2)c2ccccc21	ZINC000169616040	569104453	/nfs/dbraw/zinc/10/44/53/569104453.db2.gz	DZUHKXYWWNGRCN-OOZJCBPQSA-N	1	1	420.553	4.639	50	30		HJEAMO
N#Cc1c(NC(=O)CC[N@@H+]2CCC[C@@H]2Cc2ccccc2Cl)sc2c1CCC2	ZINC000069923985	571249977	/nfs/dbraw/zinc/24/99/77/571249977.db2.gz	KHQJZVSZUXUTRB-MRXNPFEDSA-N	1	1	413.974	4.798	50	30		HJEAMO
CCCC[N@@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21	ZINC000004116458	557515814	/nfs/dbraw/zinc/51/58/14/557515814.db2.gz	DZUHKXYWWNGRCN-GLBTYYSXSA-N	1	1	420.553	4.639	50	30		HJEAMO
CCN(SN(C)/C=[NH+]/c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1	ZINC000071770455	558911359	/nfs/dbraw/zinc/91/13/59/558911359.db2.gz	QOQMNCJBHBIBAT-DEDYPNTBSA-N	1	1	411.980	4.822	50	30		HJEAMO
N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1	ZINC000035673087	569048624	/nfs/dbraw/zinc/04/86/24/569048624.db2.gz	SZDVAIWWHAFBMD-HXUWFJFHSA-N	1	1	407.905	4.901	50	30		HJEAMO
C[NH+](C)[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)c1ccc(F)cc1F	ZINC000238923893	569228315	/nfs/dbraw/zinc/22/83/15/569228315.db2.gz	QDESGCTYFSTJOB-QFIPXVFZSA-N	1	1	418.447	5.359	50	30		HJEAMO
Cc1nc(-c2ccccc2)sc1C(=O)ONC(=[NH2+])c1ccc(C(F)(F)F)cc1	ZINC000004394500	557551545	/nfs/dbraw/zinc/55/15/45/557551545.db2.gz	NWHQLANTANEGKH-UHFFFAOYSA-N	1	1	405.401	4.615	50	30		HJEAMO
Cc1[nH+]ccn1CCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1	ZINC000328589473	559166005	/nfs/dbraw/zinc/16/60/05/559166005.db2.gz	VKEPOIRHPQIEKK-SIKLNZKXSA-N	1	1	422.554	4.702	50	30		HJEAMO
CC(C)CCOc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCOCC2)cc1	ZINC000005284522	560562639	/nfs/dbraw/zinc/56/26/39/560562639.db2.gz	RNHZFYMBVIQCNC-LGUFXXKBSA-N	1	1	420.557	4.544	50	30		HJEAMO
CCN1c2ccc(S(=O)(=O)C(F)(F)F)cc2N(CC)/C1=C/C=[NH+]c1ccccc1	ZINC000254503766	568690747	/nfs/dbraw/zinc/69/07/47/568690747.db2.gz	COJFQYWIEHIOKA-SAMODZKWSA-N	1	1	423.460	4.890	50	30		HJEAMO
C=CCN(C(=O)C1CC[NH+](Cc2coc(-c3ccccc3)n2)CC1)c1ccccc1	ZINC000058225131	568928305	/nfs/dbraw/zinc/92/83/05/568928305.db2.gz	LGPHVNMFOKMMNA-UHFFFAOYSA-N	1	1	401.510	4.773	50	30		HJEAMO
CC(C)Cc1nc(C#N)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)o1	ZINC000026779550	569056537	/nfs/dbraw/zinc/05/65/37/569056537.db2.gz	DSQIYOQDZIRYOB-UHFFFAOYSA-N	1	1	400.526	4.656	50	30		HJEAMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@@H]12	ZINC000252693298	569320051	/nfs/dbraw/zinc/32/00/51/569320051.db2.gz	BVOXDGZFFZFRNN-QJCDQBNWSA-N	1	1	422.613	4.820	50	30	biogenic	HJEAMO
N#CCn1c(C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000009515697	571264875	/nfs/dbraw/zinc/26/48/75/571264875.db2.gz	BKOOOXRYZWWMHD-PKOBYXMFSA-N	1	1	418.566	4.661	50	30		HJEAMO
N#CCn1c(C[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O	ZINC000009515697	571264877	/nfs/dbraw/zinc/26/48/77/571264877.db2.gz	BKOOOXRYZWWMHD-PKOBYXMFSA-N	1	1	418.566	4.661	50	30		HJEAMO