smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNC(=O)[C@H](C)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1	ZINC000040120735	518283422	/nfs/dbraw/zinc/28/34/22/518283422.db2.gz	NPYZKTLXLTYBET-INIZCTEOSA-N	1	1	412.515	2.579	50	30		HFEAMO
C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12	ZINC000035870883	518931164	/nfs/dbraw/zinc/93/11/64/518931164.db2.gz	UCLYKRFLGJLFEJ-RBBKRZOGSA-N	1	1	406.486	2.760	50	30		HFEAMO
C=CCOC[C@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103751	518993314	/nfs/dbraw/zinc/99/33/14/518993314.db2.gz	BZASROFTTWZDOL-LJQANCHMSA-N	1	1	415.486	2.998	50	30		HFEAMO
C=CCOC[C@H](O)C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103751	518993316	/nfs/dbraw/zinc/99/33/16/518993316.db2.gz	BZASROFTTWZDOL-LJQANCHMSA-N	1	1	415.486	2.998	50	30		HFEAMO
C[N@H+](CC(=O)NC1(C#N)CCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1	ZINC000027298783	522460406	/nfs/dbraw/zinc/46/04/06/522460406.db2.gz	MTGADBZOHORDQM-UHFFFAOYSA-N	1	1	410.440	2.753	50	30		HFEAMO
C[N@@H+](CC(=O)NC1(C#N)CCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1	ZINC000027298783	522460412	/nfs/dbraw/zinc/46/04/12/522460412.db2.gz	MTGADBZOHORDQM-UHFFFAOYSA-N	1	1	410.440	2.753	50	30		HFEAMO
C#Cc1cccc(NC(=O)CNC(=O)NCc2cc(F)ccc2-n2cc[nH+]c2C)c1	ZINC000072271327	558674819	/nfs/dbraw/zinc/67/48/19/558674819.db2.gz	NQGSNYPRYDBJQX-UHFFFAOYSA-N	1	1	405.433	2.739	50	30		HFEAMO
C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCCC1	ZINC000036249772	518982579	/nfs/dbraw/zinc/98/25/79/518982579.db2.gz	WJDJTAQTASIQRQ-FQEVSTJZSA-N	1	1	415.534	2.954	50	30		HFEAMO
C=CCOc1ccc(C[N@H+](C)CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000040009570	519032533	/nfs/dbraw/zinc/03/25/33/519032533.db2.gz	VHPSSEGVAIHKGK-UHFFFAOYSA-N	1	1	424.501	2.940	50	30		HFEAMO
C=CCOc1ccc(C[N@@H+](C)CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000040009570	519032541	/nfs/dbraw/zinc/03/25/41/519032541.db2.gz	VHPSSEGVAIHKGK-UHFFFAOYSA-N	1	1	424.501	2.940	50	30		HFEAMO
[NH2+]=C(NOC(=O)Nc1ccccc1)c1cccc(CS(=O)(=O)c2ccccn2)c1	ZINC000006143246	557690626	/nfs/dbraw/zinc/69/06/26/557690626.db2.gz	BRAZBXPMAMJQGT-UHFFFAOYSA-N	1	1	410.455	2.925	50	30		HFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c(O)c1	ZINC000020309732	568598266	/nfs/dbraw/zinc/59/82/66/568598266.db2.gz	WBWOLBLBQRIDSL-SFHVURJKSA-N	1	1	416.499	2.992	50	30		HFEAMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312	ZINC000004073794	568937915	/nfs/dbraw/zinc/93/79/15/568937915.db2.gz	ZQBIQCRWJCAJDC-ZAHFXAIASA-N	1	1	415.530	2.883	50	30	biogenic	HFEAMO
C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3nnc(CNC(=O)c4ccncc4)n3CC2)CC1	ZINC000012156108	568993662	/nfs/dbraw/zinc/99/36/62/568993662.db2.gz	AUDJWZSCLCDHDW-LJQANCHMSA-N	1	1	406.534	2.764	50	30		HFEAMO
C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1	ZINC000023147528	524159195	/nfs/dbraw/zinc/15/91/95/524159195.db2.gz	ZROGOBQDXBOBMS-INIZCTEOSA-N	1	1	400.498	2.751	50	30		HFEAMO
C=CCOc1ccc(C[N@@H+](C)CC(=O)N(CCC(N)=O)c2ccccc2OC)cc1	ZINC000014239132	569002347	/nfs/dbraw/zinc/00/23/47/569002347.db2.gz	FWPNHYGELDEDST-UHFFFAOYSA-N	1	1	411.502	2.600	50	30		HFEAMO
C=CCOc1ccc(C[N@H+](C)CC(=O)N(CCC(N)=O)c2ccccc2OC)cc1	ZINC000014239132	569002349	/nfs/dbraw/zinc/00/23/49/569002349.db2.gz	FWPNHYGELDEDST-UHFFFAOYSA-N	1	1	411.502	2.600	50	30		HFEAMO
C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c(OC)c1	ZINC000019790821	569018415	/nfs/dbraw/zinc/01/84/15/569018415.db2.gz	IFHKJEOOYWBKRY-FQEVSTJZSA-N	1	1	412.530	2.994	50	30		HFEAMO
C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1	ZINC000036146609	518303406	/nfs/dbraw/zinc/30/34/06/518303406.db2.gz	AYRFMKDAYPPSET-VXKWHMMOSA-N	1	1	414.452	2.971	50	30		HFEAMO
COc1ccc(C)cc1CN1CC[NH+](C[C@H](O)COc2ccc(CC#N)cc2)CC1	ZINC000022777199	523811107	/nfs/dbraw/zinc/81/11/07/523811107.db2.gz	YWUARWOHNBOINK-QFIPXVFZSA-N	1	1	409.530	2.627	50	30		HFEAMO
Cc1cc(CN2CC[NH+](CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)no1	ZINC000032759809	524695751	/nfs/dbraw/zinc/69/57/51/524695751.db2.gz	QOPUPCBGNKSGNW-UHFFFAOYSA-N	1	1	413.547	2.941	50	30		HFEAMO
Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)Cc3ccc4ccccc4c3)CC2)o1	ZINC000029702351	526632316	/nfs/dbraw/zinc/63/23/16/526632316.db2.gz	WGIZZSSHXHFUNZ-UHFFFAOYSA-N	1	1	403.486	2.789	50	30		HFEAMO
Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)Cc3ccc4ccccc4c3)CC2)o1	ZINC000029702351	526632325	/nfs/dbraw/zinc/63/23/25/526632325.db2.gz	WGIZZSSHXHFUNZ-UHFFFAOYSA-N	1	1	403.486	2.789	50	30		HFEAMO
Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)[C@H](C)c3ccc(Cl)cc3)CC2)o1	ZINC000029719567	568828763	/nfs/dbraw/zinc/82/87/63/568828763.db2.gz	WGWCYCGRZFSMCP-CQSZACIVSA-N	1	1	401.898	2.850	50	30		HFEAMO
Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)[C@H](C)c3ccc(Cl)cc3)CC2)o1	ZINC000029719567	568828766	/nfs/dbraw/zinc/82/87/66/568828766.db2.gz	WGWCYCGRZFSMCP-CQSZACIVSA-N	1	1	401.898	2.850	50	30		HFEAMO
N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCOCC3)no2)cc1	ZINC000065255090	569207668	/nfs/dbraw/zinc/20/76/68/569207668.db2.gz	HYNUBMUMWNLTLA-UHFFFAOYSA-N	1	1	400.442	2.957	50	30		HFEAMO
C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1	ZINC000036146608	518311102	/nfs/dbraw/zinc/31/11/02/518311102.db2.gz	AYRFMKDAYPPSET-YADHBBJMSA-N	1	1	414.452	2.971	50	30		HFEAMO
C=CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036151063	518985069	/nfs/dbraw/zinc/98/50/69/518985069.db2.gz	DPGMNHTYHHJAKR-FQEVSTJZSA-N	1	1	415.534	2.954	50	30		HFEAMO
N#Cc1cccc(OCc2ccoc2C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)c1	ZINC000225741626	568780376	/nfs/dbraw/zinc/78/03/76/568780376.db2.gz	MCGWIEGRRQGPQE-IBGZPJMESA-N	1	1	409.486	2.915	50	30		HFEAMO
C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677311	569125311	/nfs/dbraw/zinc/12/53/11/569125311.db2.gz	UCLYKRFLGJLFEJ-UNMCSNQZSA-N	1	1	406.486	2.760	50	30		HFEAMO
CC#CCN(Cc1ccco1)C(=O)C1(N2CC[NH+](CC)CC2)Cc2ccccc2C1	ZINC000020535418	519338493	/nfs/dbraw/zinc/33/84/93/519338493.db2.gz	RHBSMHJLSARNQX-UHFFFAOYSA-N	1	1	405.542	2.807	50	30		HFEAMO
Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](CC(=O)N(CCC#N)c3ccccc3)C2)n1	ZINC000040149586	524648206	/nfs/dbraw/zinc/64/82/06/524648206.db2.gz	ANPKYOCEIQFMOY-LJQANCHMSA-N	1	1	405.502	2.987	50	30		HFEAMO
Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](CC(=O)N(CCC#N)c3ccccc3)C2)n1	ZINC000040149586	524648220	/nfs/dbraw/zinc/64/82/20/524648220.db2.gz	ANPKYOCEIQFMOY-LJQANCHMSA-N	1	1	405.502	2.987	50	30		HFEAMO
CCCNC(=O)c1c(/N=C/c2ccc(OC)c(C[NH+]3CCSCC3)c2)cnn1C	ZINC000002797876	568810470	/nfs/dbraw/zinc/81/04/70/568810470.db2.gz	MDUQFNGFWHQBRG-YDZHTSKRSA-N	1	1	415.563	2.868	50	30		HFEAMO
CN(C)S(=O)(=O)NC[C@H]1CCC[N@@H+](Cc2ccccc2C#Cc2ccccc2)C1	ZINC000011662305	568992293	/nfs/dbraw/zinc/99/22/93/568992293.db2.gz	AXDVWRVTTHMILJ-OAQYLSRUSA-N	1	1	411.571	2.694	50	30		HFEAMO
OCCC#Cc1ccc(CN2CC[N@@H+](CCCc3ccccc3)[C@H](CCO)C2)cc1	ZINC000104463858	569008622	/nfs/dbraw/zinc/00/86/22/569008622.db2.gz	VCYDRKFOWULUFC-AREMUKBSSA-N	1	1	406.570	2.922	50	30		HFEAMO
Cc1cccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)n1	ZINC000104506857	569008800	/nfs/dbraw/zinc/00/88/00/569008800.db2.gz	FFFBDNWPDRVVDF-HXUWFJFHSA-N	1	1	413.587	2.643	50	30		HFEAMO
Cc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)n1	ZINC000104506857	569008801	/nfs/dbraw/zinc/00/88/01/569008801.db2.gz	FFFBDNWPDRVVDF-HXUWFJFHSA-N	1	1	413.587	2.643	50	30		HFEAMO
C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)c(OC)c1	ZINC000020109699	569018709	/nfs/dbraw/zinc/01/87/09/569018709.db2.gz	FXJNOFYGINADLF-NRFANRHFSA-N	1	1	412.530	2.994	50	30		HFEAMO
C[N@H+](CCc1ccccc1)CCN1CC2(CCN(c3ncccc3C#N)CC2)OC1=O	ZINC000077408093	569391740	/nfs/dbraw/zinc/39/17/40/569391740.db2.gz	KQCAISMKXPPEPL-UHFFFAOYSA-N	1	1	419.529	2.919	50	30		HFEAMO
C=CCC(O)(CC=C)CNC(=O)c1coc(CN2CC[NH+](Cc3ccccc3)CC2)n1	ZINC000023358278	518687434	/nfs/dbraw/zinc/68/74/34/518687434.db2.gz	XBZGYKMYLLAMCR-UHFFFAOYSA-N	1	1	424.545	2.606	50	30		HFEAMO
COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1	ZINC000055108289	524434699	/nfs/dbraw/zinc/43/46/99/524434699.db2.gz	OZWNQEYPRMDHMD-QHCPKHFHSA-N	1	1	403.526	2.860	50	30		HFEAMO
N#Cc1ccc(C[N@@H+]2CCCN(Cn3nc(-c4ccc(F)cc4)oc3=O)CC2)cc1	ZINC000022914545	557857759	/nfs/dbraw/zinc/85/77/59/557857759.db2.gz	WUBDUIQUDNAZCD-UHFFFAOYSA-N	1	1	407.449	2.679	50	30		HFEAMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)CCn3c(=O)oc4ccccc43)CC2)cc1	ZINC000023753304	559180782	/nfs/dbraw/zinc/18/07/82/559180782.db2.gz	NIEJWSRCLZVXMY-UHFFFAOYSA-N	1	1	404.470	2.591	50	30		HFEAMO
C=CCN1CCN(Cc2cccc(OC[C@H](O)C[N@H+](C)C3CCCCC3)c2)CC1	ZINC000095498065	568936294	/nfs/dbraw/zinc/93/62/94/568936294.db2.gz	GASJKIMCPQOQPU-HSZRJFAPSA-N	1	1	401.595	2.994	50	30		HFEAMO
C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681846	569127775	/nfs/dbraw/zinc/12/77/75/569127775.db2.gz	FAHKBLZDUMATNG-IRLDBZIGSA-N	1	1	424.476	2.899	50	30		HFEAMO
CC1=C2[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccn5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000012658137	569402405	/nfs/dbraw/zinc/40/24/05/569402405.db2.gz	FOPMFUFUXZANPV-OSOIDXKESA-N	1	1	407.514	2.617	50	30	biogenic	HFEAMO
CCOC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)C1	ZINC000252346956	571048130	/nfs/dbraw/zinc/04/81/30/571048130.db2.gz	MRCZGRKLFRRWMY-WSVVOBESSA-N	1	1	405.535	2.789	50	30	biogenic	HFEAMO
CCOC(=O)N1CCN([C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1	ZINC000020540417	520959088	/nfs/dbraw/zinc/95/90/88/520959088.db2.gz	QABKVBBCKKBWHV-JOCHJYFZSA-N	1	1	413.562	2.548	50	30		HFEAMO
N#Cc1cc(S(=O)(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)ccc1Cl	ZINC000032932954	526574823	/nfs/dbraw/zinc/57/48/23/526574823.db2.gz	HTFBVUFWIUWWJS-UHFFFAOYSA-N	1	1	405.907	2.522	50	30		HFEAMO
COc1ccc(OC)c(CN2CC[NH+](CCC(=O)Nc3sccc3C#N)CC2)c1	ZINC000022913068	557857723	/nfs/dbraw/zinc/85/77/23/557857723.db2.gz	YKANFELVBQWHKY-UHFFFAOYSA-N	1	1	414.531	2.783	50	30		HFEAMO
COC(=O)CC1CC[NH+](CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)CC1	ZINC000048286277	568436007	/nfs/dbraw/zinc/43/60/07/568436007.db2.gz	WVVLROZNANLSOS-UHFFFAOYSA-N	1	1	412.490	2.832	50	30		HFEAMO
CC1=C2[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccn5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000004027253	568878334	/nfs/dbraw/zinc/87/83/34/568878334.db2.gz	FOPMFUFUXZANPV-OVFSYLBISA-N	1	1	407.514	2.617	50	30	biogenic	HFEAMO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12	ZINC000015022771	569004395	/nfs/dbraw/zinc/00/43/95/569004395.db2.gz	CEBPPLHARXWWJP-PDFGSZSQSA-N	1	1	413.477	2.698	50	30		HFEAMO
C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)c(OC)c1	ZINC000019790820	569018305	/nfs/dbraw/zinc/01/83/05/569018305.db2.gz	IFHKJEOOYWBKRY-HXUWFJFHSA-N	1	1	412.530	2.994	50	30		HFEAMO
C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677310	569125386	/nfs/dbraw/zinc/12/53/86/569125386.db2.gz	UCLYKRFLGJLFEJ-IRLDBZIGSA-N	1	1	406.486	2.760	50	30		HFEAMO
C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681666	569127659	/nfs/dbraw/zinc/12/76/59/569127659.db2.gz	UQTJYHQGCNNKML-GGAORHGYSA-N	1	1	409.505	3.000	50	30		HFEAMO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000033821820	518878015	/nfs/dbraw/zinc/87/80/15/518878015.db2.gz	CEBPPLHARXWWJP-HSGJQSDISA-N	1	1	413.477	2.698	50	30		HFEAMO
C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccccc3)C[C@H]12	ZINC000035870881	518921929	/nfs/dbraw/zinc/92/19/29/518921929.db2.gz	UCLYKRFLGJLFEJ-IFMALSPDSA-N	1	1	406.486	2.760	50	30		HFEAMO
CCOc1ccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1	ZINC000020600864	520972024	/nfs/dbraw/zinc/97/20/24/520972024.db2.gz	YVRSTGHOBMAZLP-VWLOTQADSA-N	1	1	422.569	2.888	50	30		HFEAMO
CCOc1ccc(C[N@@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1	ZINC000020600864	520972031	/nfs/dbraw/zinc/97/20/31/520972031.db2.gz	YVRSTGHOBMAZLP-VWLOTQADSA-N	1	1	422.569	2.888	50	30		HFEAMO
CCOc1ccc(C[N@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1	ZINC000020600864	520972038	/nfs/dbraw/zinc/97/20/38/520972038.db2.gz	YVRSTGHOBMAZLP-VWLOTQADSA-N	1	1	422.569	2.888	50	30		HFEAMO
C=CCNc1nc(C(=O)OCC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cs1	ZINC000014242775	569002394	/nfs/dbraw/zinc/00/23/94/569002394.db2.gz	DPDMITNYJAFIGN-UHFFFAOYSA-N	1	1	414.531	2.551	50	30		HFEAMO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@@H+](C)Cc1cc(C)no1)C2	ZINC000014541652	569002961	/nfs/dbraw/zinc/00/29/61/569002961.db2.gz	OWSIGAIDZVPUPE-MRXNPFEDSA-N	1	1	415.563	2.544	50	30		HFEAMO
CCOc1ccccc1CN1CC[N@H+](Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO	ZINC000019792362	569018409	/nfs/dbraw/zinc/01/84/09/569018409.db2.gz	BXDSWHWOSFYBRN-VWLOTQADSA-N	1	1	422.569	2.888	50	30		HFEAMO
CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO	ZINC000019792362	569018410	/nfs/dbraw/zinc/01/84/10/569018410.db2.gz	BXDSWHWOSFYBRN-VWLOTQADSA-N	1	1	422.569	2.888	50	30		HFEAMO
C=CCN(c1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)S(C)(=O)=O	ZINC000020102502	569018675	/nfs/dbraw/zinc/01/86/75/569018675.db2.gz	YFKMYSQKXREUQA-UHFFFAOYSA-N	1	1	413.543	2.597	50	30		HFEAMO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12	ZINC000248141548	569057581	/nfs/dbraw/zinc/05/75/81/569057581.db2.gz	CEBPPLHARXWWJP-UKDJSQQHSA-N	1	1	413.477	2.698	50	30		HFEAMO
COC(=O)[C@@]1(NC(=O)CCc2ccc(C#N)cc2)CCC[N@@H+](Cc2ccccc2)C1	ZINC000079071304	569426840	/nfs/dbraw/zinc/42/68/40/569426840.db2.gz	XJYZRAKNBAICMZ-XMMPIXPASA-N	1	1	405.498	2.815	50	30		HFEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@@H+](C)CCc1ccccc1)C2	ZINC000014539487	569003031	/nfs/dbraw/zinc/00/30/31/569003031.db2.gz	HHOOJBGTSMFRJP-HXUWFJFHSA-N	1	1	408.546	2.573	50	30		HFEAMO
C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000019363105	569017866	/nfs/dbraw/zinc/01/78/66/569017866.db2.gz	CBPBIYBURFHTCI-OAQYLSRUSA-N	1	1	410.514	2.701	50	30		HFEAMO
C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681847	569127829	/nfs/dbraw/zinc/12/78/29/569127829.db2.gz	FAHKBLZDUMATNG-UNMCSNQZSA-N	1	1	424.476	2.899	50	30		HFEAMO
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCC2(CC1)OCCO2	ZINC000082063150	569403430	/nfs/dbraw/zinc/40/34/30/569403430.db2.gz	SZDSXHBBKCLGEE-UHFFFAOYSA-N	1	1	417.462	2.780	50	30		HFEAMO
COc1ccc(NC(=O)CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1OC	ZINC000040033596	571141062	/nfs/dbraw/zinc/14/10/62/571141062.db2.gz	LPMVHMMBMAZSIF-UHFFFAOYSA-N	1	1	408.502	2.722	50	30		HFEAMO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000032824644	527092364	/nfs/dbraw/zinc/09/23/64/527092364.db2.gz	JRRBSJDDDIZSFM-FQEVSTJZSA-N	1	1	402.502	2.541	50	30		HFEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)CC1	ZINC000005070714	559241303	/nfs/dbraw/zinc/24/13/03/559241303.db2.gz	CWRKXFYNYPBFFK-SFHVURJKSA-N	1	1	401.470	2.732	50	30		HFEAMO
COCC[N@@H+](C)C[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	ZINC000106922396	560894483	/nfs/dbraw/zinc/89/44/83/560894483.db2.gz	BDUZLQDVHMECNN-HOTGVXAUSA-N	1	1	404.580	2.726	50	30		HFEAMO
Cc1cc(C(=O)NC[C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)no1	ZINC000011705754	568992186	/nfs/dbraw/zinc/99/21/86/568992186.db2.gz	XCLVYCDEDFWXJT-MRXNPFEDSA-N	1	1	401.532	2.809	50	30		HFEAMO
CN(C)S(=O)(=O)NC[C@@H]1CCC[N@@H+](Cc2ccccc2C#Cc2ccccc2)C1	ZINC000011662304	568992255	/nfs/dbraw/zinc/99/22/55/568992255.db2.gz	AXDVWRVTTHMILJ-NRFANRHFSA-N	1	1	411.571	2.694	50	30		HFEAMO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCOCC3)C2)s1	ZINC000012709101	568995887	/nfs/dbraw/zinc/99/58/87/568995887.db2.gz	PKJPRVVIATWBDB-GOSISDBHSA-N	1	1	404.576	2.722	50	30		HFEAMO
CCOc1ccccc1CN1CC[N@H+](Cc2ccc(C#CCCO)cc2)C[C@H]1CCO	ZINC000104460618	569008751	/nfs/dbraw/zinc/00/87/51/569008751.db2.gz	BXDSWHWOSFYBRN-RUZDIDTESA-N	1	1	422.569	2.888	50	30		HFEAMO
CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(C#CCCO)cc2)C[C@H]1CCO	ZINC000104460618	569008752	/nfs/dbraw/zinc/00/87/52/569008752.db2.gz	BXDSWHWOSFYBRN-RUZDIDTESA-N	1	1	422.569	2.888	50	30		HFEAMO
CCOC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]23)C1	ZINC000252346954	571048098	/nfs/dbraw/zinc/04/80/98/571048098.db2.gz	MRCZGRKLFRRWMY-HKKUHPBVSA-N	1	1	405.535	2.789	50	30	biogenic	HFEAMO
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2cccc(Cl)c2)n(C)c1=O	ZINC000008706166	571103539	/nfs/dbraw/zinc/10/35/39/571103539.db2.gz	GEYCWVHEAKHKNV-UHFFFAOYSA-N	1	1	412.881	2.522	50	30		HFEAMO
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2ccccc2Cl)n(C)c1=O	ZINC000008725132	571108051	/nfs/dbraw/zinc/10/80/51/571108051.db2.gz	DGPSRHHTOSXRMH-UHFFFAOYSA-N	1	1	412.881	2.522	50	30		HFEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000005242046	560549492	/nfs/dbraw/zinc/54/94/92/560549492.db2.gz	WSPKUMYEODQIFK-HTSCIXTASA-N	1	1	421.588	2.853	50	30		HFEAMO
CCCCCCCn1c(C[N@H+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096019718	568685746	/nfs/dbraw/zinc/68/57/46/568685746.db2.gz	WVNGTJQXKCBFHV-CALCHBBNSA-N	1	1	403.571	2.882	50	30		HFEAMO
CCCCCCCn1c(C[N@@H+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096019718	568685748	/nfs/dbraw/zinc/68/57/48/568685748.db2.gz	WVNGTJQXKCBFHV-CALCHBBNSA-N	1	1	403.571	2.882	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1	ZINC000017147466	569275573	/nfs/dbraw/zinc/27/55/73/569275573.db2.gz	KGVQXBMCDNNDMU-HXUWFJFHSA-N	1	1	404.470	2.783	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1	ZINC000017147466	569275574	/nfs/dbraw/zinc/27/55/74/569275574.db2.gz	KGVQXBMCDNNDMU-HXUWFJFHSA-N	1	1	404.470	2.783	50	30		HFEAMO
COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)C#Cc4ccccc4)C3)CC2)cc1	ZINC000055108287	524432739	/nfs/dbraw/zinc/43/27/39/524432739.db2.gz	OZWNQEYPRMDHMD-HSZRJFAPSA-N	1	1	403.526	2.860	50	30		HFEAMO
Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)[C@@]21NC(=N)NC(Nc2ccccc2)=[NH+]1	ZINC000019323385	558867610	/nfs/dbraw/zinc/86/76/10/558867610.db2.gz	TXAFNRORXUSFMX-HSZRJFAPSA-N	1	1	400.486	2.885	50	30		HFEAMO
COc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c1	ZINC000019781950	569018404	/nfs/dbraw/zinc/01/84/04/569018404.db2.gz	KBXDZVNIBTUINZ-DEOSSOPVSA-N	1	1	422.569	2.886	50	30		HFEAMO
COc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c1	ZINC000019781950	569018406	/nfs/dbraw/zinc/01/84/06/569018406.db2.gz	KBXDZVNIBTUINZ-DEOSSOPVSA-N	1	1	422.569	2.886	50	30		HFEAMO
COc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c1	ZINC000019781950	569018407	/nfs/dbraw/zinc/01/84/07/569018407.db2.gz	KBXDZVNIBTUINZ-DEOSSOPVSA-N	1	1	422.569	2.886	50	30		HFEAMO
N#Cc1ccccc1CN1CCC([N@H+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1	ZINC000082098167	569403371	/nfs/dbraw/zinc/40/33/71/569403371.db2.gz	MMSNVUCMCMPKAU-QHCPKHFHSA-N	1	1	417.557	2.946	50	30		HFEAMO
CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@H](C)[C@H]2C)c1	ZINC000008757537	534985976	/nfs/dbraw/zinc/98/59/76/534985976.db2.gz	INZXOUIJUWOAQI-HZPDHXFCSA-O	1	1	413.546	2.849	50	30		HFEAMO
N#Cc1c2c(c(N3CCOCC3)nc1N1CCCC1)C[N@@H+](Cc1ccccc1)CC2	ZINC000013817256	558884197	/nfs/dbraw/zinc/88/41/97/558884197.db2.gz	MPBHTXNDRPQPEX-UHFFFAOYSA-N	1	1	403.530	2.948	50	30		HFEAMO
N#Cc1c2c(c(N3CCOCC3)nc1N1CCCC1)C[N@H+](Cc1ccccc1)CC2	ZINC000013817256	558884201	/nfs/dbraw/zinc/88/42/01/558884201.db2.gz	MPBHTXNDRPQPEX-UHFFFAOYSA-N	1	1	403.530	2.948	50	30		HFEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000005242055	560549507	/nfs/dbraw/zinc/54/95/07/560549507.db2.gz	WSPKUMYEODQIFK-ZEYQEJGOSA-N	1	1	421.588	2.853	50	30		HFEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@@H+](C)CCc1ccccc1)C2	ZINC000014539488	569002926	/nfs/dbraw/zinc/00/29/26/569002926.db2.gz	HHOOJBGTSMFRJP-FQEVSTJZSA-N	1	1	408.546	2.573	50	30		HFEAMO
C=CCOC[C@@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103749	518987655	/nfs/dbraw/zinc/98/76/55/518987655.db2.gz	BZASROFTTWZDOL-IBGZPJMESA-N	1	1	415.486	2.998	50	30		HFEAMO
C=CCOC[C@@H](O)C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103749	518987662	/nfs/dbraw/zinc/98/76/62/518987662.db2.gz	BZASROFTTWZDOL-IBGZPJMESA-N	1	1	415.486	2.998	50	30		HFEAMO
C=CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036151066	518991380	/nfs/dbraw/zinc/99/13/80/518991380.db2.gz	DPGMNHTYHHJAKR-HXUWFJFHSA-N	1	1	415.534	2.954	50	30		HFEAMO
COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(I)cc2)cc1	ZINC000018173000	558832600	/nfs/dbraw/zinc/83/26/00/558832600.db2.gz	HSXZMHWWUFSVST-UHFFFAOYSA-N	1	1	410.211	2.706	50	30		HFEAMO
COc1ccc(OCC[NH+]2CCN(CCC(=O)Nc3ccccc3C#N)CC2)cc1	ZINC000028883378	568812477	/nfs/dbraw/zinc/81/24/77/568812477.db2.gz	SQOQIGXODYDLRO-UHFFFAOYSA-N	1	1	408.502	2.592	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1	ZINC000004312466	568961123	/nfs/dbraw/zinc/96/11/23/568961123.db2.gz	VGKDVJFDAKGLQD-HXUWFJFHSA-N	1	1	422.460	2.922	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(F)cc1	ZINC000004312466	568961124	/nfs/dbraw/zinc/96/11/24/568961124.db2.gz	VGKDVJFDAKGLQD-HXUWFJFHSA-N	1	1	422.460	2.922	50	30		HFEAMO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([N@@H+](C)Cc1cc(C)no1)C2	ZINC000014541653	569003084	/nfs/dbraw/zinc/00/30/84/569003084.db2.gz	OWSIGAIDZVPUPE-INIZCTEOSA-N	1	1	415.563	2.544	50	30		HFEAMO
C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12	ZINC000169681667	569127816	/nfs/dbraw/zinc/12/78/16/569127816.db2.gz	UQTJYHQGCNNKML-GMAHTHKFSA-N	1	1	409.505	3.000	50	30		HFEAMO
C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCCC1	ZINC000036249773	518991227	/nfs/dbraw/zinc/99/12/27/518991227.db2.gz	WJDJTAQTASIQRQ-HXUWFJFHSA-N	1	1	415.534	2.954	50	30		HFEAMO
N#CC1(NC(=O)C[NH+]2CCC(C(=O)NCCc3ccccc3F)CC2)CCCCC1	ZINC000047936520	526434130	/nfs/dbraw/zinc/43/41/30/526434130.db2.gz	RAFAQWSTTKHMBK-UHFFFAOYSA-N	1	1	414.525	2.539	50	30		HFEAMO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000032824642	527091338	/nfs/dbraw/zinc/09/13/38/527091338.db2.gz	JRRBSJDDDIZSFM-HXUWFJFHSA-N	1	1	402.502	2.541	50	30		HFEAMO
CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@@H](C)[C@H]2C)c1	ZINC000008684302	534986082	/nfs/dbraw/zinc/98/60/82/534986082.db2.gz	INZXOUIJUWOAQI-JKSUJKDBSA-O	1	1	413.546	2.849	50	30		HFEAMO
C[C@@H]1C(=O)N(CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)C(=O)N1c1ccccc1	ZINC000022913794	557857755	/nfs/dbraw/zinc/85/77/55/557857755.db2.gz	ZAVIFMGTLPGSHI-LJQANCHMSA-N	1	1	417.513	2.881	50	30		HFEAMO
Cc1sc(NC(=O)CN2CCC(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)c(C#N)c1C	ZINC000072312081	558799140	/nfs/dbraw/zinc/79/91/40/558799140.db2.gz	HBGWUNOSYVBXDY-GASCZTMLSA-N	1	1	404.580	2.996	50	30		HFEAMO
C=C(C)C[N@@H+](CC)Cc1ccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)cc1	ZINC000012581961	568995350	/nfs/dbraw/zinc/99/53/50/568995350.db2.gz	LYGAILULQXAAIH-OAQYLSRUSA-N	1	1	404.551	2.709	50	30		HFEAMO
C=C(C)C[N@H+](CC)Cc1ccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)cc1	ZINC000012581961	568995352	/nfs/dbraw/zinc/99/53/52/568995352.db2.gz	LYGAILULQXAAIH-OAQYLSRUSA-N	1	1	404.551	2.709	50	30		HFEAMO
C[N@@H+](C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12	ZINC000035361961	569033639	/nfs/dbraw/zinc/03/36/39/569033639.db2.gz	SIRZFYZVVVSIKU-CBJLSAFISA-N	1	1	415.530	2.884	50	30	biogenic	HFEAMO
COc1cc(C(=O)ONC(=[NH2+])c2ccc(Br)cc2)cc(OC)c1OC	ZINC000005077672	557634244	/nfs/dbraw/zinc/63/42/44/557634244.db2.gz	JFOXVFUARANBAM-UHFFFAOYSA-N	1	1	409.236	2.952	50	30		HFEAMO
COc1ccccc1CC(=[NH2+])NOC(=O)c1ccccc1I	ZINC000005102383	557636139	/nfs/dbraw/zinc/63/61/39/557636139.db2.gz	LYASQONENFDTRT-UHFFFAOYSA-N	1	1	410.211	2.972	50	30		HFEAMO
Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)[C@]21NC(=N)NC(Nc2ccccc2)=[NH+]1	ZINC000019323388	558867473	/nfs/dbraw/zinc/86/74/73/558867473.db2.gz	TXAFNRORXUSFMX-QHCPKHFHSA-N	1	1	400.486	2.885	50	30		HFEAMO
C=CCN1CCN(Cc2cccc(OC[C@@H](O)C[N@H+](C)C3CCCCC3)c2)CC1	ZINC000095498064	568936314	/nfs/dbraw/zinc/93/63/14/568936314.db2.gz	GASJKIMCPQOQPU-QHCPKHFHSA-N	1	1	401.595	2.994	50	30		HFEAMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](C)C[C@@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312	ZINC000004073795	568937865	/nfs/dbraw/zinc/93/78/65/568937865.db2.gz	ZQBIQCRWJCAJDC-YZHMNYSESA-N	1	1	415.530	2.883	50	30	biogenic	HFEAMO
Cc1cccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)n1	ZINC000020599926	524399338	/nfs/dbraw/zinc/39/93/38/524399338.db2.gz	SRCOANXAABQVMP-DEOSSOPVSA-N	1	1	407.558	2.581	50	30		HFEAMO
Cc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)n1	ZINC000020599926	524399349	/nfs/dbraw/zinc/39/93/49/524399349.db2.gz	SRCOANXAABQVMP-DEOSSOPVSA-N	1	1	407.558	2.581	50	30		HFEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)CC1	ZINC000005070710	559241293	/nfs/dbraw/zinc/24/12/93/559241293.db2.gz	CWRKXFYNYPBFFK-GOSISDBHSA-N	1	1	401.470	2.732	50	30		HFEAMO
C=C(C)Cn1c(-c2ccc(OCC)c(OC)c2)nnc1N1CC[NH+](CCOC)CC1	ZINC000242324309	559271952	/nfs/dbraw/zinc/27/19/52/559271952.db2.gz	YZXLQPYFSDRVQM-UHFFFAOYSA-N	1	1	415.538	2.697	50	30		HFEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000005242061	560549495	/nfs/dbraw/zinc/54/94/95/560549495.db2.gz	WSPKUMYEODQIFK-MYLWSRITSA-N	1	1	421.588	2.853	50	30		HFEAMO
OCCC#Cc1ccc(CN2CC[N@@H+](CCCc3ccccc3)[C@@H](CCO)C2)cc1	ZINC000023358052	527529621	/nfs/dbraw/zinc/52/96/21/527529621.db2.gz	VCYDRKFOWULUFC-SANMLTNESA-N	1	1	406.570	2.922	50	30		HFEAMO
CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@@H](C)[C@@H]2C)c1	ZINC000008757536	534984709	/nfs/dbraw/zinc/98/47/09/534984709.db2.gz	INZXOUIJUWOAQI-HOTGVXAUSA-O	1	1	413.546	2.849	50	30		HFEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@H+](C)Cc1cccc(OC)c1)C2	ZINC000014751673	569003647	/nfs/dbraw/zinc/00/36/47/569003647.db2.gz	WCXRELSTLFCRRS-IBGZPJMESA-N	1	1	424.545	2.539	50	30		HFEAMO
C[C@@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc(I)cc1	ZINC000004827811	569071551	/nfs/dbraw/zinc/07/15/51/569071551.db2.gz	XXJIYDNTYMBJKI-LLVKDONJSA-N	1	1	410.211	2.922	50	30		HFEAMO
C=CCc1cc(C(=O)N[C@H]2C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)ccc1OC	ZINC000670472116	571068159	/nfs/dbraw/zinc/06/81/59/571068159.db2.gz	SUYSBIFODHPECI-DOXRDRLYSA-N	1	1	417.553	2.721	50	30		HFEAMO
C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035872071	518921801	/nfs/dbraw/zinc/92/18/01/518921801.db2.gz	UQTJYHQGCNNKML-FYYLOGMGSA-N	1	1	409.505	3.000	50	30		HFEAMO
COc1ccccc1CC(=[NH2+])NOC(=O)c1ccc(I)cc1	ZINC000004905753	557611930	/nfs/dbraw/zinc/61/19/30/557611930.db2.gz	NPUDVYYSBXXIMR-UHFFFAOYSA-N	1	1	410.211	2.972	50	30		HFEAMO
N#Cc1ccccc1S(=O)(=O)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1	ZINC000023508483	559176551	/nfs/dbraw/zinc/17/65/51/559176551.db2.gz	IYAVXGNSMDGQTH-UHFFFAOYSA-N	1	1	407.495	2.924	50	30		HFEAMO
COc1ccc(CN2CC[NH+](CCOc3ccccc3C#N)CC2)c(OC)c1OC	ZINC000020324911	568598621	/nfs/dbraw/zinc/59/86/21/568598621.db2.gz	VJXZOYZRVOMHIA-UHFFFAOYSA-N	1	1	411.502	2.781	50	30		HFEAMO
CCOC(=O)c1ccc(NC(=O)CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000028960650	568813737	/nfs/dbraw/zinc/81/37/37/568813737.db2.gz	BVWOOJYHZBBWPH-UHFFFAOYSA-N	1	1	420.513	2.881	50	30		HFEAMO
C=CCOc1ccc(C[N@@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1	ZINC000008037678	568969913	/nfs/dbraw/zinc/96/99/13/568969913.db2.gz	OQXZOMOCRZDHDX-UHFFFAOYSA-N	1	1	417.531	2.572	50	30		HFEAMO
C=CCOc1ccc(C[N@H+](C)CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1	ZINC000008037678	568969916	/nfs/dbraw/zinc/96/99/16/568969916.db2.gz	OQXZOMOCRZDHDX-UHFFFAOYSA-N	1	1	417.531	2.572	50	30		HFEAMO
CCOC(=O)N1CCN([C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1	ZINC000020540419	520962449	/nfs/dbraw/zinc/96/24/49/520962449.db2.gz	QABKVBBCKKBWHV-QFIPXVFZSA-N	1	1	413.562	2.548	50	30		HFEAMO
COc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c1	ZINC000039467856	525944585	/nfs/dbraw/zinc/94/45/85/525944585.db2.gz	KBXDZVNIBTUINZ-XMMPIXPASA-N	1	1	422.569	2.886	50	30		HFEAMO
COc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c1	ZINC000039467856	525944598	/nfs/dbraw/zinc/94/45/98/525944598.db2.gz	KBXDZVNIBTUINZ-XMMPIXPASA-N	1	1	422.569	2.886	50	30		HFEAMO
COc1cccc(C[N@H+]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)c1	ZINC000039467856	525944609	/nfs/dbraw/zinc/94/46/09/525944609.db2.gz	KBXDZVNIBTUINZ-XMMPIXPASA-N	1	1	422.569	2.886	50	30		HFEAMO
C[C@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1	ZINC000023147526	526022294	/nfs/dbraw/zinc/02/22/94/526022294.db2.gz	ZROGOBQDXBOBMS-MRXNPFEDSA-N	1	1	400.498	2.751	50	30		HFEAMO
COCC[N@@H+](C)C[C@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000072308626	558769711	/nfs/dbraw/zinc/76/97/11/558769711.db2.gz	BDUZLQDVHMECNN-HZPDHXFCSA-N	1	1	404.580	2.726	50	30		HFEAMO
CCCCCCCn1c(C[NH+]2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096019722	568685679	/nfs/dbraw/zinc/68/56/79/568685679.db2.gz	WVNGTJQXKCBFHV-IAGOWNOFSA-N	1	1	403.571	2.882	50	30		HFEAMO
N#Cc1c2c(sc1NC(=O)CC[NH+]1CCN(c3ncccn3)CC1)CCCCC2	ZINC000058171230	568896057	/nfs/dbraw/zinc/89/60/57/568896057.db2.gz	BJUULRISLPSGRI-UHFFFAOYSA-N	1	1	410.547	2.829	50	30		HFEAMO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC(=O)N(CCOc3ccccc3)CC2)cc1	ZINC000015069363	569004446	/nfs/dbraw/zinc/00/44/46/569004446.db2.gz	QNIFMZOBVUDMJD-UHFFFAOYSA-N	1	1	406.526	2.922	50	30		HFEAMO
N#Cc1ccccc1C[NH+]1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1	ZINC000299788823	571049825	/nfs/dbraw/zinc/04/98/25/571049825.db2.gz	SWRLUQVYMMCPCS-HSZRJFAPSA-N	1	1	423.488	2.968	50	30		HFEAMO
C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035871001	518920494	/nfs/dbraw/zinc/92/04/94/518920494.db2.gz	FAHKBLZDUMATNG-IFMALSPDSA-N	1	1	424.476	2.899	50	30		HFEAMO
C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000104917673	560856804	/nfs/dbraw/zinc/85/68/04/560856804.db2.gz	UQTJYHQGCNNKML-JTHBVZDNSA-N	1	1	409.505	3.000	50	30		HFEAMO
CCOC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)C1	ZINC000106536847	560892224	/nfs/dbraw/zinc/89/22/24/560892224.db2.gz	NNDFFLFUGPXXIM-VBNJGNSESA-N	1	1	405.535	2.787	50	30	biogenic	HFEAMO
CN(CC(C)(C)C[N@H+](C)CCN1CCCC1)[C@H]1CCN(c2sccc2C#N)C1=O	ZINC000108150350	560898188	/nfs/dbraw/zinc/89/81/88/560898188.db2.gz	GBILJLCFBSCZGB-IBGZPJMESA-N	1	1	417.623	2.711	50	30		HFEAMO
CN(CC(C)(C)C[N@@H+](C)CCN1CCCC1)[C@H]1CCN(c2sccc2C#N)C1=O	ZINC000108150350	560898190	/nfs/dbraw/zinc/89/81/90/560898190.db2.gz	GBILJLCFBSCZGB-IBGZPJMESA-N	1	1	417.623	2.711	50	30		HFEAMO
CN(CC[NH+]1CCCC1)CC(C)(C)CN(C)[C@H]1CCN(c2sccc2C#N)C1=O	ZINC000108150350	560898191	/nfs/dbraw/zinc/89/81/91/560898191.db2.gz	GBILJLCFBSCZGB-IBGZPJMESA-N	1	1	417.623	2.711	50	30		HFEAMO
Cc1ccc(C(=O)C2CC[NH+](CC(=O)N3CCN([C@@H](C#N)C(C)C)CC3)CC2)cc1	ZINC000095454770	568616400	/nfs/dbraw/zinc/61/64/00/568616400.db2.gz	BQJPQBQNPAWSLN-QFIPXVFZSA-N	1	1	410.562	2.582	50	30		HFEAMO
C=C(C)C[N@@H+](CC)Cc1ccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)cc1	ZINC000012581952	568995168	/nfs/dbraw/zinc/99/51/68/568995168.db2.gz	LYGAILULQXAAIH-NRFANRHFSA-N	1	1	404.551	2.709	50	30		HFEAMO
C=C(C)C[N@H+](CC)Cc1ccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)cc1	ZINC000012581952	568995170	/nfs/dbraw/zinc/99/51/70/568995170.db2.gz	LYGAILULQXAAIH-NRFANRHFSA-N	1	1	404.551	2.709	50	30		HFEAMO
CCOc1ccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)cc1	ZINC000104373779	569008553	/nfs/dbraw/zinc/00/85/53/569008553.db2.gz	YVRSTGHOBMAZLP-RUZDIDTESA-N	1	1	422.569	2.888	50	30		HFEAMO
CCOc1ccc(C[N@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)cc1	ZINC000104373779	569008555	/nfs/dbraw/zinc/00/85/55/569008555.db2.gz	YVRSTGHOBMAZLP-RUZDIDTESA-N	1	1	422.569	2.888	50	30		HFEAMO
N#Cc1ccc(-c2nc(-c3nn(CC[NH+]4CCOCC4)c4ccccc43)no2)cc1	ZINC000064761083	569091213	/nfs/dbraw/zinc/09/12/13/569091213.db2.gz	UVTKDTYCJJWRGH-UHFFFAOYSA-N	1	1	400.442	2.957	50	30		HFEAMO
C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N2CC[NH+](CC)CC2)c1=O	ZINC000020572912	519261766	/nfs/dbraw/zinc/26/17/66/519261766.db2.gz	UXDOXUHYJSTLHZ-UHFFFAOYSA-N	1	1	422.451	2.698	50	30		HFEAMO
Cc1cccc(NC(=O)[C@H]2CCC[N@H+](CC(=O)N(CCC#N)c3ccccc3)C2)n1	ZINC000040149587	524655632	/nfs/dbraw/zinc/65/56/32/524655632.db2.gz	ANPKYOCEIQFMOY-IBGZPJMESA-N	1	1	405.502	2.987	50	30		HFEAMO
Cc1cccc(NC(=O)[C@H]2CCC[N@@H+](CC(=O)N(CCC#N)c3ccccc3)C2)n1	ZINC000040149587	524655639	/nfs/dbraw/zinc/65/56/39/524655639.db2.gz	ANPKYOCEIQFMOY-IBGZPJMESA-N	1	1	405.502	2.987	50	30		HFEAMO
Cc1cc(-n2c(C)cc(C3=NN/C(=N\CCC[NH+]4CCOCC4)SC3)c2C)no1	ZINC000024573331	526068769	/nfs/dbraw/zinc/06/87/69/526068769.db2.gz	PRMULRLPSYTOQL-UHFFFAOYSA-N	1	1	416.551	2.509	50	30		HFEAMO
CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[nH]c3=O)N[C@H](C)[C@@H]2C)c1	ZINC000008757535	534984838	/nfs/dbraw/zinc/98/48/38/534984838.db2.gz	INZXOUIJUWOAQI-CVEARBPZSA-O	1	1	413.546	2.849	50	30		HFEAMO
CCCCCCCn1c(C[NH+]2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096019720	568685743	/nfs/dbraw/zinc/68/57/43/568685743.db2.gz	WVNGTJQXKCBFHV-IRXDYDNUSA-N	1	1	403.571	2.882	50	30		HFEAMO
CC(C)c1nc(N2CCN(C(=O)C[NH2+]Cc3ccco3)CC2)c(C#N)c2c1CCC2	ZINC000006764207	132315138	/nfs/dbraw/zinc/31/51/38/132315138.db2.gz	USQKWQBBVUYLMQ-UHFFFAOYSA-N	1	1	407.518	2.597	50	30		HFEAMO
[NH2+]=C1NC(Nc2ccc(F)c(Cl)c2)=N[C@@H](c2coc3ccc(F)cc3c2=O)N1	ZINC000019330217	558867977	/nfs/dbraw/zinc/86/79/77/558867977.db2.gz	QPMBIMVGJZSIOQ-INIZCTEOSA-N	1	1	403.776	2.918	50	30		HFEAMO
COCC[N@@H+](C)C[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000229378856	568914906	/nfs/dbraw/zinc/91/49/06/568914906.db2.gz	BDUZLQDVHMECNN-CVEARBPZSA-N	1	1	404.580	2.726	50	30		HFEAMO
COc1ccc(CC[N@H+](C)CC(=O)Nc2cc(OC)c(OC)cc2C#N)cc1OC	ZINC000001422828	568938400	/nfs/dbraw/zinc/93/84/00/568938400.db2.gz	KERAWAOYUIGVBK-UHFFFAOYSA-N	1	1	413.474	2.706	50	30		HFEAMO
COc1ccc(CC[N@@H+](C)CC(=O)Nc2cc(OC)c(OC)cc2C#N)cc1OC	ZINC000001422828	568938401	/nfs/dbraw/zinc/93/84/01/568938401.db2.gz	KERAWAOYUIGVBK-UHFFFAOYSA-N	1	1	413.474	2.706	50	30		HFEAMO
COC(=O)[C@]1(NC(=O)CCc2ccc(C#N)cc2)CCC[N@@H+](Cc2ccccc2)C1	ZINC000079071300	569426763	/nfs/dbraw/zinc/42/67/63/569426763.db2.gz	XJYZRAKNBAICMZ-DEOSSOPVSA-N	1	1	405.498	2.815	50	30		HFEAMO
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2ccc(Cl)cc2)n(C)c1=O	ZINC000008724554	571107663	/nfs/dbraw/zinc/10/76/63/571107663.db2.gz	HEBPINFRUZNFRJ-UHFFFAOYSA-N	1	1	412.881	2.522	50	30		HFEAMO
C#CCNC(=O)[C@@H](C)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1	ZINC000040120736	518282714	/nfs/dbraw/zinc/28/27/14/518282714.db2.gz	NPYZKTLXLTYBET-MRXNPFEDSA-N	1	1	412.515	2.579	50	30		HFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c(O)c1	ZINC000020309820	568598223	/nfs/dbraw/zinc/59/82/23/568598223.db2.gz	ARVFBWVNPJMONG-HXUWFJFHSA-N	1	1	410.470	2.931	50	30		HFEAMO
C[N@@H+](C[C@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	ZINC000004073370	568882402	/nfs/dbraw/zinc/88/24/02/568882402.db2.gz	SIRZFYZVVVSIKU-VUMULNHWSA-N	1	1	415.530	2.884	50	30	biogenic	HFEAMO
Cc1cc(C(=O)NC[C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)no1	ZINC000011705747	568992287	/nfs/dbraw/zinc/99/22/87/568992287.db2.gz	XCLVYCDEDFWXJT-INIZCTEOSA-N	1	1	401.532	2.809	50	30		HFEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@H](C)NC(=O)c3ccco3)n2CC1	ZINC000012034791	568993016	/nfs/dbraw/zinc/99/30/16/568993016.db2.gz	KSNOEPJIKHGJPD-KRWDZBQOSA-N	1	1	421.501	2.985	50	30		HFEAMO
C[N@@H+](C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	ZINC000035361960	569033683	/nfs/dbraw/zinc/03/36/83/569033683.db2.gz	SIRZFYZVVVSIKU-OWFPNTAOSA-N	1	1	415.530	2.884	50	30	biogenic	HFEAMO
C[C@H]1C(=O)N(CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)C(=O)N1c1ccccc1	ZINC000022913790	557857689	/nfs/dbraw/zinc/85/76/89/557857689.db2.gz	ZAVIFMGTLPGSHI-IBGZPJMESA-N	1	1	417.513	2.881	50	30		HFEAMO
O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccccc1	ZINC000015079936	558718350	/nfs/dbraw/zinc/71/83/50/558718350.db2.gz	NFYGTSRYTIAESW-IBGZPJMESA-N	1	1	414.889	2.890	50	30		HFEAMO
CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC1	ZINC000004837096	559166266	/nfs/dbraw/zinc/16/62/66/559166266.db2.gz	ATPHBFUTLMAWRU-SFHVURJKSA-N	1	1	406.534	2.828	50	30		HFEAMO
Cn1c2ccccc2c(C#N)c1CN(C(=O)CN1CC[NH+](C)CC1)c1ccccc1	ZINC000019954362	568586292	/nfs/dbraw/zinc/58/62/92/568586292.db2.gz	SRUSFDDXNORYOP-UHFFFAOYSA-N	1	1	401.514	2.831	50	30		HFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c(O)c1	ZINC000020309729	568598134	/nfs/dbraw/zinc/59/81/34/568598134.db2.gz	WBWOLBLBQRIDSL-GOSISDBHSA-N	1	1	416.499	2.992	50	30		HFEAMO
COc1ccc(C[N@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1C	ZINC000076871639	568923464	/nfs/dbraw/zinc/92/34/64/568923464.db2.gz	VDXDSEYMKQUEOY-VWLOTQADSA-N	1	1	422.569	2.806	50	30		HFEAMO
COc1ccc(CN2CC[N@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1C	ZINC000076871639	568923466	/nfs/dbraw/zinc/92/34/66/568923466.db2.gz	VDXDSEYMKQUEOY-VWLOTQADSA-N	1	1	422.569	2.806	50	30		HFEAMO
COc1ccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)cc1C	ZINC000076871639	568923469	/nfs/dbraw/zinc/92/34/69/568923469.db2.gz	VDXDSEYMKQUEOY-VWLOTQADSA-N	1	1	422.569	2.806	50	30		HFEAMO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCOCC3)C2)s1	ZINC000012709094	568995750	/nfs/dbraw/zinc/99/57/50/568995750.db2.gz	PKJPRVVIATWBDB-SFHVURJKSA-N	1	1	404.576	2.722	50	30		HFEAMO
N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000252506845	569291356	/nfs/dbraw/zinc/29/13/56/569291356.db2.gz	WPGYMFSICFGOTR-IRLDBZIGSA-N	1	1	421.497	2.726	50	30		HFEAMO
N#Cc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000252506845	569291358	/nfs/dbraw/zinc/29/13/58/569291358.db2.gz	WPGYMFSICFGOTR-IRLDBZIGSA-N	1	1	421.497	2.726	50	30		HFEAMO
N#Cc1ccccc1C[NH+]1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1	ZINC000299788826	571049729	/nfs/dbraw/zinc/04/97/29/571049729.db2.gz	SWRLUQVYMMCPCS-QHCPKHFHSA-N	1	1	423.488	2.968	50	30		HFEAMO
C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3Cc2cccc3ccccc32)n(C)c1=O	ZINC000008704592	571103196	/nfs/dbraw/zinc/10/31/96/571103196.db2.gz	MVUOFJUUFCXMBC-UHFFFAOYSA-N	1	1	414.469	2.632	50	30		HFEAMO
COc1ccccc1CC(=[NH2+])NOC(=O)c1cccc(I)c1	ZINC000004723218	557586713	/nfs/dbraw/zinc/58/67/13/557586713.db2.gz	QMLUBQHHYKGYMD-UHFFFAOYSA-N	1	1	410.211	2.972	50	30		HFEAMO
COc1ccc(F)cc1CN1CC[NH+](CCC(=O)Nc2sccc2C#N)CC1	ZINC000022816538	557827290	/nfs/dbraw/zinc/82/72/90/557827290.db2.gz	ZCBAHGSRQYJBNI-UHFFFAOYSA-N	1	1	402.495	2.914	50	30		HFEAMO
Cc1ccc(C(=O)C2CC[NH+](CC(=O)N3CCN([C@H](C#N)C(C)C)CC3)CC2)cc1	ZINC000095454771	568616372	/nfs/dbraw/zinc/61/63/72/568616372.db2.gz	BQJPQBQNPAWSLN-JOCHJYFZSA-N	1	1	410.562	2.582	50	30		HFEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@H+](C)Cc1cccc(OC)c1)C2	ZINC000014751671	569003638	/nfs/dbraw/zinc/00/36/38/569003638.db2.gz	WCXRELSTLFCRRS-LJQANCHMSA-N	1	1	424.545	2.539	50	30		HFEAMO
C=CCc1cc(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)ccc1OC	ZINC000670472117	571068340	/nfs/dbraw/zinc/06/83/40/571068340.db2.gz	SUYSBIFODHPECI-YRQBIXJDSA-N	1	1	417.553	2.721	50	30		HFEAMO
COc1cc(/C=C/C(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)cc(OC)c1OC	ZINC000070641612	571270915	/nfs/dbraw/zinc/27/09/15/571270915.db2.gz	ORUSLKPVRPGQKD-ZHACJKMWSA-N	1	1	420.509	2.904	50	30		HFEAMO
COc1cc(/C=C/C(=O)NCC#CC[N@H+]2CCc3ccccc3C2)cc(OC)c1OC	ZINC000070641612	571270916	/nfs/dbraw/zinc/27/09/16/571270916.db2.gz	ORUSLKPVRPGQKD-ZHACJKMWSA-N	1	1	420.509	2.904	50	30		HFEAMO
COc1cc2c(C#N)c(N3CC[NH+](C/C=C/c4ccccc4)CC3)nc(N)c2c(N)n1	ZINC000003349182	132265170	/nfs/dbraw/zinc/26/51/70/132265170.db2.gz	RTUGZTVJZBKKNY-VMPITWQZSA-N	1	1	415.501	2.510	50	30		HFEAMO
C=CC[NH+]1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccc(C)cc2)CC1	ZINC000033300546	518868377	/nfs/dbraw/zinc/86/83/77/518868377.db2.gz	YZACEJNFKZWMNE-UHFFFAOYSA-N	1	1	418.497	2.789	50	30		HFEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@@H](C)NC(=O)c3ccco3)n2CC1	ZINC000012034789	519070891	/nfs/dbraw/zinc/07/08/91/519070891.db2.gz	KSNOEPJIKHGJPD-QGZVFWFLSA-N	1	1	421.501	2.985	50	30		HFEAMO
COc1ccc(C)cc1CN1CC[NH+](C[C@@H](O)COc2ccc(CC#N)cc2)CC1	ZINC000022777205	523810187	/nfs/dbraw/zinc/81/01/87/523810187.db2.gz	YWUARWOHNBOINK-JOCHJYFZSA-N	1	1	409.530	2.627	50	30		HFEAMO
Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)[C@@H](C)c3ccc(Cl)cc3)CC2)o1	ZINC000029719576	558719269	/nfs/dbraw/zinc/71/92/69/558719269.db2.gz	WGWCYCGRZFSMCP-AWEZNQCLSA-N	1	1	401.898	2.850	50	30		HFEAMO
Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)[C@@H](C)c3ccc(Cl)cc3)CC2)o1	ZINC000029719576	558719270	/nfs/dbraw/zinc/71/92/70/558719270.db2.gz	WGWCYCGRZFSMCP-AWEZNQCLSA-N	1	1	401.898	2.850	50	30		HFEAMO
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](CC)CC2)c1	ZINC000006052844	568988474	/nfs/dbraw/zinc/98/84/74/568988474.db2.gz	LGEPWQAPNYAQHB-UHFFFAOYSA-N	1	1	413.543	2.846	50	30		HFEAMO
CCOC(=O)N1CCN([C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)CC1	ZINC000019741664	569018357	/nfs/dbraw/zinc/01/83/57/569018357.db2.gz	YSJQUYTUQIMNFT-SFHVURJKSA-N	1	1	419.591	2.609	50	30		HFEAMO
C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)c(OC)c1	ZINC000020109698	569018711	/nfs/dbraw/zinc/01/87/11/569018711.db2.gz	FXJNOFYGINADLF-OAQYLSRUSA-N	1	1	412.530	2.994	50	30		HFEAMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)C[C@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312	ZINC000035361976	569033655	/nfs/dbraw/zinc/03/36/55/569033655.db2.gz	ZQBIQCRWJCAJDC-HCPNWDRESA-N	1	1	415.530	2.883	50	30	biogenic	HFEAMO
N#Cc1ccccc1CN1CCC([N@H+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1	ZINC000082098168	569403357	/nfs/dbraw/zinc/40/33/57/569403357.db2.gz	MMSNVUCMCMPKAU-HSZRJFAPSA-N	1	1	417.557	2.946	50	30		HFEAMO
C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CC[N@H+](CCOC)C4)c2C)c1	ZINC000069846577	571246974	/nfs/dbraw/zinc/24/69/74/571246974.db2.gz	ULGXPLHAFGPQHS-UHFFFAOYSA-N	1	1	415.497	2.814	50	30		HFEAMO
COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1C[NH+]1CCSCC1	ZINC000032573560	523459605	/nfs/dbraw/zinc/45/96/05/523459605.db2.gz	HPSFHLYYXBEUPL-BKUYFWCQSA-N	1	1	423.535	2.696	50	30		HFEAMO
N#Cc1ccc(Oc2cccc(C(=O)N3CC[NH+](CCC(=O)NC4CC4)CC3)c2)cc1	ZINC000072284828	558715382	/nfs/dbraw/zinc/71/53/82/558715382.db2.gz	JHUMIALCRJWISM-UHFFFAOYSA-N	1	1	418.497	2.777	50	30		HFEAMO
COCC[N@@H+](C)C[C@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	ZINC000072308627	558769759	/nfs/dbraw/zinc/76/97/59/558769759.db2.gz	BDUZLQDVHMECNN-JKSUJKDBSA-N	1	1	404.580	2.726	50	30		HFEAMO
CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC1	ZINC000004837095	559166247	/nfs/dbraw/zinc/16/62/47/559166247.db2.gz	ATPHBFUTLMAWRU-GOSISDBHSA-N	1	1	406.534	2.828	50	30		HFEAMO
CCOC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)C1	ZINC000106536814	560892196	/nfs/dbraw/zinc/89/21/96/560892196.db2.gz	MRCZGRKLFRRWMY-IHNHSOLSSA-N	1	1	405.535	2.789	50	30	biogenic	HFEAMO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]1CCC[N@H+]12	ZINC000248141551	569057554	/nfs/dbraw/zinc/05/75/54/569057554.db2.gz	CEBPPLHARXWWJP-VWEIPLKFSA-N	1	1	413.477	2.698	50	30		HFEAMO
C[C@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc(I)cc1	ZINC000004827808	569071554	/nfs/dbraw/zinc/07/15/54/569071554.db2.gz	XXJIYDNTYMBJKI-NSHDSACASA-N	1	1	410.211	2.922	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1	ZINC000017147462	569275540	/nfs/dbraw/zinc/27/55/40/569275540.db2.gz	KGVQXBMCDNNDMU-FQEVSTJZSA-N	1	1	404.470	2.783	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1	ZINC000017147462	569275541	/nfs/dbraw/zinc/27/55/41/569275541.db2.gz	KGVQXBMCDNNDMU-FQEVSTJZSA-N	1	1	404.470	2.783	50	30		HFEAMO
C=CCc1ccc(OCC(=O)NCC[NH+]2CCN(c3ccccc3)CC2)c(OC)c1	ZINC000023171573	519133713	/nfs/dbraw/zinc/13/37/13/519133713.db2.gz	CHDVQYGHXJZKBR-UHFFFAOYSA-N	1	1	409.530	2.741	50	30		HFEAMO
COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Br)cc2)cc1OC	ZINC000004899266	557611215	/nfs/dbraw/zinc/61/12/15/557611215.db2.gz	PZHZVOGDMPNEBO-UHFFFAOYSA-N	1	1	409.236	2.709	50	30		HFEAMO
N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCCC[C@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000252506846	569291276	/nfs/dbraw/zinc/29/12/76/569291276.db2.gz	WPGYMFSICFGOTR-UNMCSNQZSA-N	1	1	421.497	2.726	50	30		HFEAMO
N#Cc1ccc(OC[C@@H](O)C[N@H+]2CCCC[C@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000252506846	569291277	/nfs/dbraw/zinc/29/12/77/569291277.db2.gz	WPGYMFSICFGOTR-UNMCSNQZSA-N	1	1	421.497	2.726	50	30		HFEAMO
O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccccc1	ZINC000015079939	558718337	/nfs/dbraw/zinc/71/83/37/558718337.db2.gz	NFYGTSRYTIAESW-LJQANCHMSA-N	1	1	414.889	2.890	50	30		HFEAMO
N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000072293985	558738399	/nfs/dbraw/zinc/73/83/99/558738399.db2.gz	WPGYMFSICFGOTR-IFMALSPDSA-N	1	1	421.497	2.726	50	30		HFEAMO
N#Cc1ccc(OC[C@H](O)C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000072293985	558738400	/nfs/dbraw/zinc/73/84/00/558738400.db2.gz	WPGYMFSICFGOTR-IFMALSPDSA-N	1	1	421.497	2.726	50	30		HFEAMO
N#Cc1ccc(OC[C@@H](O)C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000072293986	558738412	/nfs/dbraw/zinc/73/84/12/558738412.db2.gz	WPGYMFSICFGOTR-RBBKRZOGSA-N	1	1	421.497	2.726	50	30		HFEAMO
N#Cc1ccc(OC[C@@H](O)C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc3c(c2)CCO3)cc1	ZINC000072293986	558738413	/nfs/dbraw/zinc/73/84/13/558738413.db2.gz	WPGYMFSICFGOTR-RBBKRZOGSA-N	1	1	421.497	2.726	50	30		HFEAMO
[NH2+]=C1NC(Nc2ccc(F)c(Cl)c2)=N[C@H](c2coc3ccc(F)cc3c2=O)N1	ZINC000019330214	558868017	/nfs/dbraw/zinc/86/80/17/558868017.db2.gz	QPMBIMVGJZSIOQ-MRXNPFEDSA-N	1	1	403.776	2.918	50	30		HFEAMO
N#CC(CC[NH+]1CCN(CC(=O)NC2CC2)CC1)(c1ccccc1)c1ccccc1	ZINC000097133561	558996386	/nfs/dbraw/zinc/99/63/86/558996386.db2.gz	UHZWNVXSNSIJTA-UHFFFAOYSA-N	1	1	402.542	2.783	50	30		HFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c(O)c1	ZINC000020309823	568598300	/nfs/dbraw/zinc/59/83/00/568598300.db2.gz	ARVFBWVNPJMONG-FQEVSTJZSA-N	1	1	410.470	2.931	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1	ZINC000004312465	568961025	/nfs/dbraw/zinc/96/10/25/568961025.db2.gz	VGKDVJFDAKGLQD-FQEVSTJZSA-N	1	1	422.460	2.922	50	30		HFEAMO
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(F)cc1	ZINC000004312465	568961029	/nfs/dbraw/zinc/96/10/29/568961029.db2.gz	VGKDVJFDAKGLQD-FQEVSTJZSA-N	1	1	422.460	2.922	50	30		HFEAMO
Cc1cccc(CN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)n1	ZINC000104371187	569008437	/nfs/dbraw/zinc/00/84/37/569008437.db2.gz	SRCOANXAABQVMP-XMMPIXPASA-N	1	1	407.558	2.581	50	30		HFEAMO
Cc1cccc(CN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)n1	ZINC000104371187	569008438	/nfs/dbraw/zinc/00/84/38/569008438.db2.gz	SRCOANXAABQVMP-XMMPIXPASA-N	1	1	407.558	2.581	50	30		HFEAMO
COc1ccc(C[N@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)cc1C	ZINC000107100255	569009134	/nfs/dbraw/zinc/00/91/34/569009134.db2.gz	VDXDSEYMKQUEOY-RUZDIDTESA-N	1	1	422.569	2.806	50	30		HFEAMO
COc1ccc(CN2CC[N@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)cc1C	ZINC000107100255	569009135	/nfs/dbraw/zinc/00/91/35/569009135.db2.gz	VDXDSEYMKQUEOY-RUZDIDTESA-N	1	1	422.569	2.806	50	30		HFEAMO
C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000019363104	569017944	/nfs/dbraw/zinc/01/79/44/569017944.db2.gz	CBPBIYBURFHTCI-NRFANRHFSA-N	1	1	410.514	2.701	50	30		HFEAMO
CCOC(=O)N1CCN([C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)CC1	ZINC000019741662	569018417	/nfs/dbraw/zinc/01/84/17/569018417.db2.gz	YSJQUYTUQIMNFT-GOSISDBHSA-N	1	1	419.591	2.609	50	30		HFEAMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+](C)C[C@@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312	ZINC000012866869	569404290	/nfs/dbraw/zinc/40/42/90/569404290.db2.gz	ZQBIQCRWJCAJDC-KOAGFEAFSA-N	1	1	415.530	2.883	50	30	biogenic	HFEAMO
CCOC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)C1	ZINC000252346972	571048083	/nfs/dbraw/zinc/04/80/83/571048083.db2.gz	NNDFFLFUGPXXIM-WJMGVMMSSA-N	1	1	405.535	2.787	50	30	biogenic	HFEAMO
CCOC(=O)[C@@H]1CCC[N@@H+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)C1	ZINC000252346955	571048140	/nfs/dbraw/zinc/04/81/40/571048140.db2.gz	MRCZGRKLFRRWMY-QFIVQPMUSA-N	1	1	405.535	2.789	50	30	biogenic	HFEAMO
C=C(C)C[NH+]1CCN(C(=O)c2cc3cc(Br)cc(OC)c3oc2=O)CC1	ZINC000054284380	518603504	/nfs/dbraw/zinc/60/35/04/518603504.db2.gz	MXIZUQPXCODYQF-UHFFFAOYSA-N	1	1	421.291	2.898	50	30		HFEAMO
C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12	ZINC000035871003	518931263	/nfs/dbraw/zinc/93/12/63/518931263.db2.gz	FAHKBLZDUMATNG-RBBKRZOGSA-N	1	1	424.476	2.899	50	30		HFEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000005242037	560549512	/nfs/dbraw/zinc/54/95/12/560549512.db2.gz	WSPKUMYEODQIFK-HFJCDAHVSA-N	1	1	421.588	2.853	50	30		HFEAMO
CN(CC(C)(C)C[N@H+](C)CCN1CCCC1)[C@@H]1CCN(c2sccc2C#N)C1=O	ZINC000095452041	568615107	/nfs/dbraw/zinc/61/51/07/568615107.db2.gz	GBILJLCFBSCZGB-LJQANCHMSA-N	1	1	417.623	2.711	50	30		HFEAMO
CN(CC(C)(C)C[N@@H+](C)CCN1CCCC1)[C@@H]1CCN(c2sccc2C#N)C1=O	ZINC000095452041	568615109	/nfs/dbraw/zinc/61/51/09/568615109.db2.gz	GBILJLCFBSCZGB-LJQANCHMSA-N	1	1	417.623	2.711	50	30		HFEAMO
CN(CC[NH+]1CCCC1)CC(C)(C)CN(C)[C@@H]1CCN(c2sccc2C#N)C1=O	ZINC000095452041	568615110	/nfs/dbraw/zinc/61/51/10/568615110.db2.gz	GBILJLCFBSCZGB-LJQANCHMSA-N	1	1	417.623	2.711	50	30		HFEAMO
C[N@@H+](C[C@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21	ZINC000004073371	568882392	/nfs/dbraw/zinc/88/23/92/568882392.db2.gz	SIRZFYZVVVSIKU-WQSOCCDOSA-N	1	1	415.530	2.884	50	30	biogenic	HFEAMO
C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)CC1	ZINC000012219193	568994140	/nfs/dbraw/zinc/99/41/40/568994140.db2.gz	VBLRUPSDYYXYRL-VJBWXMMDSA-N	1	1	420.561	2.950	50	30		HFEAMO
C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)CC1	ZINC000012219193	568994142	/nfs/dbraw/zinc/99/41/42/568994142.db2.gz	VBLRUPSDYYXYRL-VJBWXMMDSA-N	1	1	420.561	2.950	50	30		HFEAMO