smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCCNC(=O)CN1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1	ZINC000040120743	526461311	/nfs/dbraw/zinc/46/13/11/526461311.db2.gz	CETIRVUPBDXGNH-UHFFFAOYSA-N	1	1	413.503	2.471	50	30		HEEAMO
CCOC(=O)N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)CC1	ZINC000020609769	568636665	/nfs/dbraw/zinc/63/66/65/568636665.db2.gz	VDRCIIMBFOKFJW-FDNYNCRQSA-N	1	1	406.523	2.288	50	30	biogenic	HEEAMO
CCOC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1	ZINC000020609791	568636759	/nfs/dbraw/zinc/63/67/59/568636759.db2.gz	JDADABNDMOLKDD-VZMCSVCESA-N	1	1	406.523	2.286	50	30	biogenic	HEEAMO
C=CCn1c(COC)nnc1SCc1ccccc1C(=O)N1CC[NH+](C)CC1	ZINC000085409416	568985956	/nfs/dbraw/zinc/98/59/56/568985956.db2.gz	XHOFMIRZULKBSU-UHFFFAOYSA-N	1	1	401.536	2.290	50	30		HEEAMO
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[NH+](CCO)CC3)c(=O)oc2c1	ZINC000013692866	569000531	/nfs/dbraw/zinc/00/05/31/569000531.db2.gz	NMESPCXPTNFAAS-UHFFFAOYSA-N	1	1	414.502	2.125	50	30		HEEAMO
C#CCOC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C	ZINC000036156807	518306154	/nfs/dbraw/zinc/30/61/54/518306154.db2.gz	CICLVJFPVQSSGT-HNNXBMFYSA-N	1	1	403.548	2.332	50	30		HEEAMO
C#CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C	ZINC000036156807	518306161	/nfs/dbraw/zinc/30/61/61/518306161.db2.gz	CICLVJFPVQSSGT-HNNXBMFYSA-N	1	1	403.548	2.332	50	30		HEEAMO
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015080758	558718959	/nfs/dbraw/zinc/71/89/59/558718959.db2.gz	AQTFZNAWFMSCOW-HXUWFJFHSA-N	1	1	410.470	2.246	50	30		HEEAMO
C[N@@H+](CCc1ccccn1)[C@@H]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1O	ZINC000015064446	569004506	/nfs/dbraw/zinc/00/45/06/569004506.db2.gz	LPHHSEZIQTUGSF-DNQXCXABSA-N	1	1	407.558	2.314	50	30		HEEAMO
C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1	ZINC000015063403	569004579	/nfs/dbraw/zinc/00/45/79/569004579.db2.gz	WYZQIHYNNMOTQT-FQEVSTJZSA-N	1	1	403.567	2.461	50	30		HEEAMO
C=CCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc3ccccc32)c(=O)n1C	ZINC000008725109	571107918	/nfs/dbraw/zinc/10/79/18/571107918.db2.gz	NDUJCNRVDVMAPB-UHFFFAOYSA-N	1	1	414.469	2.480	50	30		HEEAMO
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CC[NH+](CCO)CC3)c(C)c12	ZINC000020622523	518611382	/nfs/dbraw/zinc/61/13/82/518611382.db2.gz	SKRILIYTJFZMKB-UHFFFAOYSA-N	1	1	414.502	2.044	50	30		HEEAMO
C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207264	518984967	/nfs/dbraw/zinc/98/49/67/518984967.db2.gz	SHLLMLHFHPCQEI-AWEZNQCLSA-N	1	1	423.535	2.245	50	30		HEEAMO
C=CCOC[C@@H](O)C[N@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207264	518984973	/nfs/dbraw/zinc/98/49/73/518984973.db2.gz	SHLLMLHFHPCQEI-AWEZNQCLSA-N	1	1	423.535	2.245	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@@H+](CC)CCN(CC)CC)C2	ZINC000023146127	519288893	/nfs/dbraw/zinc/28/88/93/519288893.db2.gz	GMSSLRVFYMPNBU-IBGZPJMESA-N	1	1	417.598	2.063	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@H+](CC)CCN(CC)CC)C2	ZINC000023146127	519288899	/nfs/dbraw/zinc/28/88/99/519288899.db2.gz	GMSSLRVFYMPNBU-IBGZPJMESA-N	1	1	417.598	2.063	50	30		HEEAMO
N#Cc1ccc(C[NH+]2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1	ZINC000023806068	526615157	/nfs/dbraw/zinc/61/51/57/526615157.db2.gz	VJTVESVYKHJKCM-UHFFFAOYSA-N	1	1	411.531	2.060	50	30		HEEAMO
CCCC[N@@H+](C)CC(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	ZINC000009341260	535211806	/nfs/dbraw/zinc/21/18/06/535211806.db2.gz	CLNBROXAZAWBFC-UHFFFAOYSA-N	1	1	413.566	2.494	50	30		HEEAMO
C#CCC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)CC1	ZINC000058055495	568881271	/nfs/dbraw/zinc/88/12/71/568881271.db2.gz	GNIHNFIQFUDWML-RTBURBONSA-N	1	1	417.575	2.134	50	30		HEEAMO
N#Cc1c2c(c(NCCCO)nc1N1CCOCC1)C[N@H+](Cc1ccccc1)CC2	ZINC000013511217	558835749	/nfs/dbraw/zinc/83/57/49/558835749.db2.gz	DVECXRXOTFTVNY-UHFFFAOYSA-N	1	1	407.518	2.142	50	30		HEEAMO
N#Cc1c2c(c(NCCCO)nc1N1CCOCC1)C[N@@H+](Cc1ccccc1)CC2	ZINC000013511217	558835751	/nfs/dbraw/zinc/83/57/51/558835751.db2.gz	DVECXRXOTFTVNY-UHFFFAOYSA-N	1	1	407.518	2.142	50	30		HEEAMO
N#Cc1ccccc1-c1ccc(C[NH+]2CCN(C(=O)CN3CCOCC3)CC2)cc1	ZINC000023630861	559178461	/nfs/dbraw/zinc/17/84/61/559178461.db2.gz	KSYJGKLUPUNKNH-UHFFFAOYSA-N	1	1	404.514	2.202	50	30		HEEAMO
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCC[N@H+]1CCC[C@H](CO)C1	ZINC000670453706	568929127	/nfs/dbraw/zinc/92/91/27/568929127.db2.gz	RYQHYCROXNFJQB-INIZCTEOSA-N	1	1	407.561	2.454	50	30		HEEAMO
N#Cc1cccc(N2CCC([N@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)n1	ZINC000082121810	569403596	/nfs/dbraw/zinc/40/35/96/569403596.db2.gz	IXXZVUUMDKUXIN-SFHVURJKSA-N	1	1	404.518	2.345	50	30		HEEAMO
N#Cc1ccc(N2CCC([N@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)nc1	ZINC000082120104	569403457	/nfs/dbraw/zinc/40/34/57/569403457.db2.gz	FEJICLDJWSZSRV-LJQANCHMSA-N	1	1	404.518	2.345	50	30		HEEAMO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(CC)cc3)C2C(=O)OCC)CC1	ZINC000067286595	571064668	/nfs/dbraw/zinc/06/46/68/571064668.db2.gz	BJTQIYDZDLBKCO-NRFANRHFSA-N	1	1	412.534	2.224	50	30		HEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(CC)cc3)NC(=O)N2)CC1	ZINC000067286595	571064673	/nfs/dbraw/zinc/06/46/73/571064673.db2.gz	BJTQIYDZDLBKCO-NRFANRHFSA-N	1	1	412.534	2.224	50	30		HEEAMO
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1	ZINC000035392505	518880306	/nfs/dbraw/zinc/88/03/06/518880306.db2.gz	XQGRXIUDPNEPCV-QFIPXVFZSA-N	1	1	406.530	2.270	50	30		HEEAMO
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1	ZINC000035392505	518880311	/nfs/dbraw/zinc/88/03/11/518880311.db2.gz	XQGRXIUDPNEPCV-QFIPXVFZSA-N	1	1	406.530	2.270	50	30		HEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1	ZINC000022859957	523560706	/nfs/dbraw/zinc/56/07/06/523560706.db2.gz	IXFNTLXWWUIDIP-OAQYLSRUSA-N	1	1	421.497	2.179	50	30		HEEAMO
CN(C)c1ccc(C=[NH+][N-]c2cc(N3CC[NH+](CCO)CC3)ccc2[N+](=O)[O-])cc1	ZINC000020024816	558322083	/nfs/dbraw/zinc/32/20/83/558322083.db2.gz	HZZQFRQPRAMHND-CJLVFECKSA-N	1	1	412.494	2.221	50	30		HEEAMO
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015080755	558719003	/nfs/dbraw/zinc/71/90/03/558719003.db2.gz	AQTFZNAWFMSCOW-FQEVSTJZSA-N	1	1	410.470	2.246	50	30		HEEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1	ZINC000004812528	559069575	/nfs/dbraw/zinc/06/95/75/559069575.db2.gz	HEBPKYOFHYECGM-SFHVURJKSA-N	1	1	400.486	2.305	50	30		HEEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	ZINC000004856137	559192893	/nfs/dbraw/zinc/19/28/93/559192893.db2.gz	UENVFQDXWKMLAB-IBGZPJMESA-N	1	1	414.513	2.348	50	30		HEEAMO
N#CC1(NC(=O)C[NH+]2CCC(C(=O)NCCc3ccccc3F)CC2)CCCC1	ZINC000047936836	568431722	/nfs/dbraw/zinc/43/17/22/568431722.db2.gz	MWKSBZLCFLJJSV-UHFFFAOYSA-N	1	1	400.498	2.149	50	30		HEEAMO
C=CCOc1ccc(C[N@H+](C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1	ZINC000029698002	568828746	/nfs/dbraw/zinc/82/87/46/568828746.db2.gz	XSYBQAAQVREEQH-UHFFFAOYSA-N	1	1	409.490	2.200	50	30		HEEAMO
C=CCOc1ccc(C[N@@H+](C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1	ZINC000029698002	568828748	/nfs/dbraw/zinc/82/87/48/568828748.db2.gz	XSYBQAAQVREEQH-UHFFFAOYSA-N	1	1	409.490	2.200	50	30		HEEAMO
C=CCOc1ccc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000006507271	569061703	/nfs/dbraw/zinc/06/17/03/569061703.db2.gz	BZJBLYHKIKGYKN-OAHLLOKOSA-N	1	1	403.504	2.358	50	30		HEEAMO
C=CCOc1ccc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000006507271	569061704	/nfs/dbraw/zinc/06/17/04/569061704.db2.gz	BZJBLYHKIKGYKN-OAHLLOKOSA-N	1	1	403.504	2.358	50	30		HEEAMO
N#Cc1ccnc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	ZINC000299784973	571049777	/nfs/dbraw/zinc/04/97/77/571049777.db2.gz	LOUBYHAZNUWVMP-JOCHJYFZSA-N	1	1	424.476	2.363	50	30		HEEAMO
C#CC[C@]1(C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747782	559272364	/nfs/dbraw/zinc/27/23/64/559272364.db2.gz	CDIHPOCCCVKTMW-PGRDOPGGSA-N	1	1	407.555	2.252	50	30		HEEAMO
C#CCC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)CC1	ZINC000058055486	568881342	/nfs/dbraw/zinc/88/13/42/568881342.db2.gz	GNIHNFIQFUDWML-KDURUIRLSA-N	1	1	417.575	2.134	50	30		HEEAMO
N#Cc1cccc(N2CCC([N@H+]3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)n1	ZINC000082121602	569403501	/nfs/dbraw/zinc/40/35/01/569403501.db2.gz	DWHLVAPUVNBSDJ-IBGZPJMESA-N	1	1	404.518	2.345	50	30		HEEAMO
C#CCOC[C@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103759	518312466	/nfs/dbraw/zinc/31/24/66/518312466.db2.gz	STCXMSKWYDWSTC-LJQANCHMSA-N	1	1	413.470	2.445	50	30		HEEAMO
C#CCOC[C@H](O)C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103759	518312471	/nfs/dbraw/zinc/31/24/71/518312471.db2.gz	STCXMSKWYDWSTC-LJQANCHMSA-N	1	1	413.470	2.445	50	30		HEEAMO
C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3	ZINC000036157096	518984729	/nfs/dbraw/zinc/98/47/29/518984729.db2.gz	QNPDANXDLKVSPY-HNNXBMFYSA-N	1	1	421.563	2.265	50	30		HEEAMO
C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3	ZINC000036157096	518984734	/nfs/dbraw/zinc/98/47/34/518984734.db2.gz	QNPDANXDLKVSPY-HNNXBMFYSA-N	1	1	421.563	2.265	50	30		HEEAMO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	ZINC000025179916	526267897	/nfs/dbraw/zinc/26/78/97/526267897.db2.gz	GJDATSMEUKLBAX-GOSISDBHSA-N	1	1	416.861	2.206	50	30		HEEAMO
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CC[NH2+]CC2)[C@@H]1c1ccccc1	ZINC000027026037	527672563	/nfs/dbraw/zinc/67/25/63/527672563.db2.gz	ANBCVAMMLFHQKR-HXUWFJFHSA-N	1	1	409.461	2.309	50	30		HEEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1	ZINC000004812527	559069579	/nfs/dbraw/zinc/06/95/79/559069579.db2.gz	HEBPKYOFHYECGM-GOSISDBHSA-N	1	1	400.486	2.305	50	30		HEEAMO
CO/[NH+]=C/c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1	ZINC000004049816	568880354	/nfs/dbraw/zinc/88/03/54/568880354.db2.gz	LSQOOZLDXMHVHS-XSFVSMFZSA-N	1	1	418.475	2.394	50	30		HEEAMO
C=CCC(O)(CC=C)C[NH2+]Cc1cccc(OC[C@H](O)CN2CCN(CC)CC2)c1	ZINC000020321461	569018819	/nfs/dbraw/zinc/01/88/19/569018819.db2.gz	ZLSDRWYOSMCTET-JOCHJYFZSA-N	1	1	417.594	2.037	50	30		HEEAMO
N#Cc1ccnc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	ZINC000299784984	571049677	/nfs/dbraw/zinc/04/96/77/571049677.db2.gz	LOUBYHAZNUWVMP-QFIPXVFZSA-N	1	1	424.476	2.363	50	30		HEEAMO
C#CC[C@@]1(C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747860	559272348	/nfs/dbraw/zinc/27/23/48/559272348.db2.gz	CDIHPOCCCVKTMW-GCJKJVERSA-N	1	1	407.555	2.252	50	30		HEEAMO
C#CC[C@@]1(C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747805	559272390	/nfs/dbraw/zinc/27/23/90/559272390.db2.gz	CDIHPOCCCVKTMW-AVRDEDQJSA-N	1	1	407.555	2.252	50	30		HEEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c(O)c1	ZINC000020309827	568598396	/nfs/dbraw/zinc/59/83/96/568598396.db2.gz	FVLYBZOUFBIIJE-LJQANCHMSA-N	1	1	411.458	2.326	50	30		HEEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CCNC(=O)c3ccco3)n2CC1	ZINC000020118855	569018696	/nfs/dbraw/zinc/01/86/96/569018696.db2.gz	KLCIGHRKNMWPMJ-UHFFFAOYSA-N	1	1	421.501	2.467	50	30		HEEAMO
C#CCOC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C	ZINC000036156809	518313496	/nfs/dbraw/zinc/31/34/96/518313496.db2.gz	CICLVJFPVQSSGT-OAHLLOKOSA-N	1	1	403.548	2.332	50	30		HEEAMO
C#CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C	ZINC000036156809	518313499	/nfs/dbraw/zinc/31/34/99/518313499.db2.gz	CICLVJFPVQSSGT-OAHLLOKOSA-N	1	1	403.548	2.332	50	30		HEEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CCNC(=O)C3CCC3)n2CC1	ZINC000020911199	519070314	/nfs/dbraw/zinc/07/03/14/519070314.db2.gz	IPIKNIIUUYXTSH-UHFFFAOYSA-N	1	1	409.534	2.360	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@H+](C)Cc1nc(C)cs1)C2	ZINC000014750891	569003576	/nfs/dbraw/zinc/00/35/76/569003576.db2.gz	RKGOLHYLVIIQTA-INIZCTEOSA-N	1	1	415.563	2.296	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@@H+](C)Cc1nc(C)cs1)C2	ZINC000014750891	569003578	/nfs/dbraw/zinc/00/35/78/569003578.db2.gz	RKGOLHYLVIIQTA-INIZCTEOSA-N	1	1	415.563	2.296	50	30		HEEAMO
C#CC[N@H+]1CCCC[C@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1	ZINC000079013574	569423642	/nfs/dbraw/zinc/42/36/42/569423642.db2.gz	QQKKNYUSATXKQE-IBGZPJMESA-N	1	1	407.555	2.397	50	30		HEEAMO
C#CC[N@@H+]1CCCC[C@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1	ZINC000079013574	569423643	/nfs/dbraw/zinc/42/36/43/569423643.db2.gz	QQKKNYUSATXKQE-IBGZPJMESA-N	1	1	407.555	2.397	50	30		HEEAMO
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccc(F)cc1	ZINC000019359889	558876111	/nfs/dbraw/zinc/87/61/11/558876111.db2.gz	ACTWJACOHNEVMI-FQEVSTJZSA-N	1	1	409.461	2.309	50	30		HEEAMO
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CC[NH2+]CC2)[C@@H]1c1ccc(F)cc1	ZINC000019366392	558877011	/nfs/dbraw/zinc/87/70/11/558877011.db2.gz	ACTWJACOHNEVMI-HXUWFJFHSA-N	1	1	409.461	2.309	50	30		HEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1	ZINC000102702481	560820344	/nfs/dbraw/zinc/82/03/44/560820344.db2.gz	FMKJZDGSFDEOEF-MRJHHRETSA-N	1	1	421.497	2.022	50	30		HEEAMO
CCOC(=O)N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1	ZINC000020609793	568636696	/nfs/dbraw/zinc/63/66/96/568636696.db2.gz	JDADABNDMOLKDD-CPFFRADYSA-N	1	1	406.523	2.286	50	30	biogenic	HEEAMO
C=CCn1cnc2c(c3nc4ccccc4nc3n2CCC[NH+]2CCOCC2)c1=O	ZINC000020065052	569018620	/nfs/dbraw/zinc/01/86/20/569018620.db2.gz	LSNCCMXBFYLOPV-UHFFFAOYSA-N	1	1	404.474	2.203	50	30		HEEAMO
C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1	ZINC000035392504	518881062	/nfs/dbraw/zinc/88/10/62/518881062.db2.gz	XQGRXIUDPNEPCV-JOCHJYFZSA-N	1	1	406.530	2.270	50	30		HEEAMO
C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1	ZINC000035392504	518881070	/nfs/dbraw/zinc/88/10/70/518881070.db2.gz	XQGRXIUDPNEPCV-JOCHJYFZSA-N	1	1	406.530	2.270	50	30		HEEAMO
CN1C(=O)c2ccc(C(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)cc2C1=O	ZINC000023753858	559180815	/nfs/dbraw/zinc/18/08/15/559180815.db2.gz	FPBYNYYOVDDQOY-UHFFFAOYSA-N	1	1	402.454	2.132	50	30		HEEAMO
CN1C(=O)c2ccc(C(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)cc2C1=O	ZINC000023753858	559180816	/nfs/dbraw/zinc/18/08/16/559180816.db2.gz	FPBYNYYOVDDQOY-UHFFFAOYSA-N	1	1	402.454	2.132	50	30		HEEAMO
CCOC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	ZINC000020609771	568636854	/nfs/dbraw/zinc/63/68/54/568636854.db2.gz	VDRCIIMBFOKFJW-MEILYROSSA-N	1	1	406.523	2.288	50	30	biogenic	HEEAMO
N#Cc1ccc(C[N@@H+]2CCCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)cc1	ZINC000012916629	569022388	/nfs/dbraw/zinc/02/23/88/569022388.db2.gz	ZYKXMBJBXJTUIM-UHFFFAOYSA-N	1	1	418.497	2.408	50	30		HEEAMO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	ZINC000025179907	526268066	/nfs/dbraw/zinc/26/80/66/526268066.db2.gz	GJDATSMEUKLBAX-SFHVURJKSA-N	1	1	416.861	2.206	50	30		HEEAMO
CN(CC(=O)ONC(=[NH2+])c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000006574656	557708659	/nfs/dbraw/zinc/70/86/59/557708659.db2.gz	SXVAGNHTZYFMDM-UHFFFAOYSA-N	1	1	416.286	2.478	50	30		HEEAMO
N#Cc1cccnc1N1CCC([N@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082115618	569403537	/nfs/dbraw/zinc/40/35/37/569403537.db2.gz	DHOZMURYLFYWBI-IBGZPJMESA-N	1	1	404.518	2.345	50	30		HEEAMO
N#Cc1cccc(N2CCC([N@H+]3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)n1	ZINC000082121603	569403543	/nfs/dbraw/zinc/40/35/43/569403543.db2.gz	DWHLVAPUVNBSDJ-LJQANCHMSA-N	1	1	404.518	2.345	50	30		HEEAMO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(CC)cc3)C2C(=O)OCC)CC1	ZINC000067286592	571064527	/nfs/dbraw/zinc/06/45/27/571064527.db2.gz	BJTQIYDZDLBKCO-OAQYLSRUSA-N	1	1	412.534	2.224	50	30		HEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(CC)cc3)NC(=O)N2)CC1	ZINC000067286592	571064531	/nfs/dbraw/zinc/06/45/31/571064531.db2.gz	BJTQIYDZDLBKCO-OAQYLSRUSA-N	1	1	412.534	2.224	50	30		HEEAMO
O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCN2CC[NH2+]CC2)[C@H]1c1ccccc1	ZINC000027026042	527672475	/nfs/dbraw/zinc/67/24/75/527672475.db2.gz	ANBCVAMMLFHQKR-FQEVSTJZSA-N	1	1	409.461	2.309	50	30		HEEAMO
N#Cc1ccc(CN2CCN(CC(=O)N[C@H]3CC[N@@H+](Cc4ccccc4)C3)CC2)cc1	ZINC000024969308	568516016	/nfs/dbraw/zinc/51/60/16/568516016.db2.gz	IGAMRFRPFAZOSV-DEOSSOPVSA-N	1	1	417.557	2.067	50	30		HEEAMO
C=CCNC(=O)CN1CC[NH+](CCCc2nc(-c3ccc(C)c(F)c3)no2)CC1	ZINC000058573052	568928759	/nfs/dbraw/zinc/92/87/59/568928759.db2.gz	IJDKZZGITFGXLP-UHFFFAOYSA-N	1	1	401.486	2.037	50	30		HEEAMO
C#CC[N@H+]1CCCC[C@@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1	ZINC000079013579	569423692	/nfs/dbraw/zinc/42/36/92/569423692.db2.gz	QQKKNYUSATXKQE-LJQANCHMSA-N	1	1	407.555	2.397	50	30		HEEAMO
C#CC[N@@H+]1CCCC[C@@H]1C(=O)N1CCC(OCCCNC(=O)OC(C)(C)C)CC1	ZINC000079013579	569423693	/nfs/dbraw/zinc/42/36/93/569423693.db2.gz	QQKKNYUSATXKQE-LJQANCHMSA-N	1	1	407.555	2.397	50	30		HEEAMO
COCCn1c(C)c[nH+]c1C[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1	ZINC000581816203	1078786410	/nfs/dbraw/zinc/78/64/10/1078786410.db2.gz	NRKAGLKAXNTDMH-SFHVURJKSA-N	1	1	402.520	2.353	50	30		HEEAMO
C=C(C)C[N@@H+](CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1	ZINC000022851322	518599185	/nfs/dbraw/zinc/59/91/85/518599185.db2.gz	CIRFEPWRPJULKD-OAQYLSRUSA-N	1	1	405.583	2.470	50	30		HEEAMO
C=C(C)C[N@H+](CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1	ZINC000022851322	518599190	/nfs/dbraw/zinc/59/91/90/518599190.db2.gz	CIRFEPWRPJULKD-OAQYLSRUSA-N	1	1	405.583	2.470	50	30		HEEAMO
C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1	ZINC000015063402	569004460	/nfs/dbraw/zinc/00/44/60/569004460.db2.gz	WYZQIHYNNMOTQT-HXUWFJFHSA-N	1	1	403.567	2.461	50	30		HEEAMO
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](CC)CC3)o2)cc1	ZINC000036627648	569212154	/nfs/dbraw/zinc/21/21/54/569212154.db2.gz	FPOZBCBEGKDZCT-UHFFFAOYSA-N	1	1	417.535	2.386	50	30		HEEAMO
C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C	ZINC000008704302	571102883	/nfs/dbraw/zinc/10/28/83/571102883.db2.gz	SNFVDWSLIUVMOW-UHFFFAOYSA-N	1	1	412.881	2.370	50	30		HEEAMO
C=C(C)COc1ccc2c(C)c(CC(=O)NCCC[NH+]3CCOCC3)c(=O)oc2c1	ZINC000020759173	518615903	/nfs/dbraw/zinc/61/59/03/518615903.db2.gz	LAPZHSHCLZFXRS-UHFFFAOYSA-N	1	1	414.502	2.437	50	30	biogenic	HEEAMO
Cc1oc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N1CCCCC1	ZINC000040283276	526752607	/nfs/dbraw/zinc/75/26/07/526752607.db2.gz	LOTGDLVYJDXXIX-UHFFFAOYSA-N	1	1	419.507	2.041	50	30		HEEAMO
C=CCC(O)(CC=C)C[NH2+]Cc1cccc(OC[C@@H](O)CN2CCN(CC)CC2)c1	ZINC000020321467	569018841	/nfs/dbraw/zinc/01/88/41/569018841.db2.gz	ZLSDRWYOSMCTET-QFIPXVFZSA-N	1	1	417.594	2.037	50	30		HEEAMO
COCCn1c(C)c[nH+]c1C[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1	ZINC000581816202	1078786621	/nfs/dbraw/zinc/78/66/21/1078786621.db2.gz	NRKAGLKAXNTDMH-GOSISDBHSA-N	1	1	402.520	2.353	50	30		HEEAMO
CCOC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)CC1	ZINC000020609767	568636830	/nfs/dbraw/zinc/63/68/30/568636830.db2.gz	VDRCIIMBFOKFJW-GARQETNWSA-N	1	1	406.523	2.288	50	30	biogenic	HEEAMO
C=CCOc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000006507270	569061708	/nfs/dbraw/zinc/06/17/08/569061708.db2.gz	BZJBLYHKIKGYKN-HNNXBMFYSA-N	1	1	403.504	2.358	50	30		HEEAMO
C=CCOc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000006507270	569061709	/nfs/dbraw/zinc/06/17/09/569061709.db2.gz	BZJBLYHKIKGYKN-HNNXBMFYSA-N	1	1	403.504	2.358	50	30		HEEAMO
C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C	ZINC000008725404	571108235	/nfs/dbraw/zinc/10/82/35/571108235.db2.gz	AQRQBKAFRVBDGH-UHFFFAOYSA-N	1	1	412.881	2.370	50	30		HEEAMO
C=CCOC[C@H](O)C[N@@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207265	518991547	/nfs/dbraw/zinc/99/15/47/518991547.db2.gz	SHLLMLHFHPCQEI-CQSZACIVSA-N	1	1	423.535	2.245	50	30		HEEAMO
C=CCOC[C@H](O)C[N@H+](CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207265	518991549	/nfs/dbraw/zinc/99/15/49/518991549.db2.gz	SHLLMLHFHPCQEI-CQSZACIVSA-N	1	1	423.535	2.245	50	30		HEEAMO
N#Cc1c2c(c(N3CCOCC3)nc1N1CCOCC1)C[N@@H+](C1CCCCC1)CC2	ZINC000013511283	558835246	/nfs/dbraw/zinc/83/52/46/558835246.db2.gz	NWJIJYKFDLDNEY-UHFFFAOYSA-N	1	1	411.550	2.317	50	30		HEEAMO
COC(=O)c1cc(NC(=O)C[C@@H]2[NH2+][C@H]3CCCC[C@H]3NC2=O)cc(C(=O)OC)c1	ZINC000082056153	559036366	/nfs/dbraw/zinc/03/63/66/559036366.db2.gz	YGZSNFKLHOULJN-XHSDSOJGSA-N	1	1	403.435	2.477	50	30		HEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2)cc1	ZINC000102702489	560820366	/nfs/dbraw/zinc/82/03/66/560820366.db2.gz	FMKJZDGSFDEOEF-JBCNATCCSA-N	1	1	421.497	2.022	50	30		HEEAMO
CCOC(=O)N1CC[NH+](C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1	ZINC000020609773	568636631	/nfs/dbraw/zinc/63/66/31/568636631.db2.gz	VDRCIIMBFOKFJW-IZULFBDQSA-N	1	1	406.523	2.288	50	30	biogenic	HEEAMO
N#Cc1cccnc1N1CCC([N@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082115614	569403531	/nfs/dbraw/zinc/40/35/31/569403531.db2.gz	DHOZMURYLFYWBI-LJQANCHMSA-N	1	1	404.518	2.345	50	30		HEEAMO
COC(=O)c1cc(NC(=O)C[C@@H]2[NH2+][C@H]3CCCC[C@@H]3NC2=O)cc(C(=O)OC)c1	ZINC000082056155	559036339	/nfs/dbraw/zinc/03/63/39/559036339.db2.gz	YGZSNFKLHOULJN-JYJNAYRXSA-N	1	1	403.435	2.477	50	30		HEEAMO
CCC(=O)N1CCC[C@H](C(=O)OCCC#Cc2ccc(C[NH+]3CCOCC3)cc2)C1	ZINC000089941664	569269245	/nfs/dbraw/zinc/26/92/45/569269245.db2.gz	SMIPSCFAMZPPJQ-QFIPXVFZSA-N	1	1	412.530	2.452	50	30		HEEAMO
CC[NH+]1CCN(C(=O)CNC(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1	ZINC000328592288	569415311	/nfs/dbraw/zinc/41/53/11/569415311.db2.gz	KNPIIDWSGJZPSQ-UHFFFAOYSA-N	1	1	405.524	2.067	50	30		HEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1	ZINC000067287354	571065122	/nfs/dbraw/zinc/06/51/22/571065122.db2.gz	CZIOCUDTKDJDRF-IBGZPJMESA-N	1	1	418.925	2.315	50	30		HEEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	ZINC000004856134	559192869	/nfs/dbraw/zinc/19/28/69/559192869.db2.gz	UENVFQDXWKMLAB-LJQANCHMSA-N	1	1	414.513	2.348	50	30		HEEAMO
N#Cc1ccc(CN2CCN(CC(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)CC2)cc1	ZINC000024969302	568516024	/nfs/dbraw/zinc/51/60/24/568516024.db2.gz	IGAMRFRPFAZOSV-XMMPIXPASA-N	1	1	417.557	2.067	50	30		HEEAMO
COc1cccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c1	ZINC000104411732	569008687	/nfs/dbraw/zinc/00/86/87/569008687.db2.gz	PZWOKFQLZJDTHB-XMMPIXPASA-N	1	1	408.542	2.498	50	30		HEEAMO
COc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c1	ZINC000104411732	569008689	/nfs/dbraw/zinc/00/86/89/569008689.db2.gz	PZWOKFQLZJDTHB-XMMPIXPASA-N	1	1	408.542	2.498	50	30		HEEAMO
COc1cccc(C[N@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)c1	ZINC000104411732	569008690	/nfs/dbraw/zinc/00/86/90/569008690.db2.gz	PZWOKFQLZJDTHB-XMMPIXPASA-N	1	1	408.542	2.498	50	30		HEEAMO
CC(C)[NH+]1CCC(N2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)CC1	ZINC000104558511	569009002	/nfs/dbraw/zinc/00/90/02/569009002.db2.gz	FDMFCCQJSIZOSB-RUZDIDTESA-N	1	1	413.606	2.162	50	30		HEEAMO
CC(C)[NH+]1CCC(N2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)CC1	ZINC000104558511	569009003	/nfs/dbraw/zinc/00/90/03/569009003.db2.gz	FDMFCCQJSIZOSB-RUZDIDTESA-N	1	1	413.606	2.162	50	30		HEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1	ZINC000067287352	571064934	/nfs/dbraw/zinc/06/49/34/571064934.db2.gz	CZIOCUDTKDJDRF-LJQANCHMSA-N	1	1	418.925	2.315	50	30		HEEAMO
C=C(C)CN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C	ZINC000008704311	571102977	/nfs/dbraw/zinc/10/29/77/571102977.db2.gz	OZPKVUWATNIDDF-CQSZACIVSA-N	1	1	410.453	2.417	50	30		HEEAMO
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[NH3+]	ZINC000020611729	525353442	/nfs/dbraw/zinc/35/34/42/525353442.db2.gz	MZUFZTCGDNWFOJ-BZRUYPMDSA-N	1	1	403.519	2.320	50	30	biogenic	HEEAMO
C#CC[C@]1(C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CCCN1C(=O)OC(C)(C)C	ZINC000225747830	559272179	/nfs/dbraw/zinc/27/21/79/559272179.db2.gz	CDIHPOCCCVKTMW-XMSQKQJNSA-N	1	1	407.555	2.252	50	30		HEEAMO
CC[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1	ZINC000012421181	568720266	/nfs/dbraw/zinc/72/02/66/568720266.db2.gz	ZFPMEWOLBICCRQ-UHFFFAOYSA-N	1	1	415.519	2.140	50	30		HEEAMO
Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCC[N@H+]1CCC[C@@H](CO)C1	ZINC000670453707	568928947	/nfs/dbraw/zinc/92/89/47/568928947.db2.gz	RYQHYCROXNFJQB-MRXNPFEDSA-N	1	1	407.561	2.454	50	30		HEEAMO
C=CCn1cc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)c(C)n1	ZINC000011937912	568992660	/nfs/dbraw/zinc/99/26/60/568992660.db2.gz	SLVJFGQDGNTRLS-DHIUTWEWSA-N	1	1	413.541	2.274	50	30		HEEAMO
C=CCn1cc(C[N@H+]2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)c(C)n1	ZINC000011937912	568992661	/nfs/dbraw/zinc/99/26/61/568992661.db2.gz	SLVJFGQDGNTRLS-DHIUTWEWSA-N	1	1	413.541	2.274	50	30		HEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CC(C)C)C[C@H](O)COC)nc(=O)c2c1C	ZINC000036207342	518979680	/nfs/dbraw/zinc/97/96/80/518979680.db2.gz	GTHIREOOIALRNJ-AWEZNQCLSA-N	1	1	423.535	2.101	50	30		HEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@H+](CC(C)C)C[C@H](O)COC)nc(=O)c2c1C	ZINC000036207342	518979683	/nfs/dbraw/zinc/97/96/83/518979683.db2.gz	GTHIREOOIALRNJ-AWEZNQCLSA-N	1	1	423.535	2.101	50	30		HEEAMO
C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3	ZINC000036157099	518990864	/nfs/dbraw/zinc/99/08/64/518990864.db2.gz	QNPDANXDLKVSPY-OAHLLOKOSA-N	1	1	421.563	2.265	50	30		HEEAMO
C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3	ZINC000036157099	518990870	/nfs/dbraw/zinc/99/08/70/518990870.db2.gz	QNPDANXDLKVSPY-OAHLLOKOSA-N	1	1	421.563	2.265	50	30		HEEAMO
C[N@@H+]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@H](c2ccccc2)C1	ZINC000032906559	523882511	/nfs/dbraw/zinc/88/25/11/523882511.db2.gz	SCRHFEJQSANUSH-FQEVSTJZSA-N	1	1	412.515	2.007	50	30		HEEAMO
C[N@H+]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@H](c2ccccc2)C1	ZINC000032906559	523882518	/nfs/dbraw/zinc/88/25/18/523882518.db2.gz	SCRHFEJQSANUSH-FQEVSTJZSA-N	1	1	412.515	2.007	50	30		HEEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c(O)c1	ZINC000020309771	568598256	/nfs/dbraw/zinc/59/82/56/568598256.db2.gz	GHSBJLMPUQNGIC-LJQANCHMSA-N	1	1	411.458	2.326	50	30		HEEAMO
C=CC[NH+]1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)CC1	ZINC000065306565	569220569	/nfs/dbraw/zinc/22/05/69/569220569.db2.gz	FHKYQHPGCLDMHT-UHFFFAOYSA-N	1	1	404.470	2.480	50	30		HEEAMO
C#CCOC[C@@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103757	518303680	/nfs/dbraw/zinc/30/36/80/518303680.db2.gz	STCXMSKWYDWSTC-IBGZPJMESA-N	1	1	413.470	2.445	50	30		HEEAMO
C#CCOC[C@@H](O)C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC	ZINC000036103757	518303685	/nfs/dbraw/zinc/30/36/85/518303685.db2.gz	STCXMSKWYDWSTC-IBGZPJMESA-N	1	1	413.470	2.445	50	30		HEEAMO
C=C(C)C[N@@H+](CC)Cc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1	ZINC000022851320	518600068	/nfs/dbraw/zinc/60/00/68/518600068.db2.gz	CIRFEPWRPJULKD-NRFANRHFSA-N	1	1	405.583	2.470	50	30		HEEAMO
C=C(C)C[N@H+](CC)Cc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1	ZINC000022851320	518600069	/nfs/dbraw/zinc/60/00/69/518600069.db2.gz	CIRFEPWRPJULKD-NRFANRHFSA-N	1	1	405.583	2.470	50	30		HEEAMO
Cc1c(I)cnc(N2CCC([N@@H+](C)CCCO)CC2)c1C#N	ZINC000225540726	568772983	/nfs/dbraw/zinc/77/29/83/568772983.db2.gz	KWDHIHZZJRJHLJ-UHFFFAOYSA-N	1	1	414.291	2.149	50	30		HEEAMO
CN(C)CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	ZINC000095946060	568663881	/nfs/dbraw/zinc/66/38/81/568663881.db2.gz	ZAQZLDZANHNLAD-UHFFFAOYSA-N	1	1	418.485	2.224	50	30		HEEAMO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC[N@H+]1CCc2ccccc2C1	ZINC000025115368	568750101	/nfs/dbraw/zinc/75/01/01/568750101.db2.gz	IKOUQJBVSATTTH-UHFFFAOYSA-N	1	1	402.502	2.325	50	30		HEEAMO
CO/[NH+]=C/c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000004049817	568880373	/nfs/dbraw/zinc/88/03/73/568880373.db2.gz	FGJGZBOMUVWGND-XMHGGMMESA-N	1	1	404.448	2.086	50	30		HEEAMO
N#Cc1ccc(N2CCC([N@H+]3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)nc1	ZINC000082108612	569403507	/nfs/dbraw/zinc/40/35/07/569403507.db2.gz	BFDSMSMTJYKQBE-FQEVSTJZSA-N	1	1	404.518	2.345	50	30		HEEAMO
C[C@@H]1C[N@@H+](C2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)C[C@H](C)O1	ZINC000040135642	571188492	/nfs/dbraw/zinc/18/84/92/571188492.db2.gz	DILFVYHXFPWHCJ-HDICACEKSA-N	1	1	411.550	2.270	50	30		HEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2)cc1	ZINC000022859955	523559969	/nfs/dbraw/zinc/55/99/69/523559969.db2.gz	IXFNTLXWWUIDIP-NRFANRHFSA-N	1	1	421.497	2.179	50	30		HEEAMO
COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000022863705	525390439	/nfs/dbraw/zinc/39/04/39/525390439.db2.gz	BYFDBVWULXHMCT-NRFANRHFSA-N	1	1	421.497	2.179	50	30		HEEAMO
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCC[NH+](C)C)C[C@H]1C	ZINC000604404326	568492320	/nfs/dbraw/zinc/49/23/20/568492320.db2.gz	FDCPXTSZYJPTAL-GIPWTMENSA-N	1	1	408.882	2.315	50	30		HEEAMO
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3C/C=C/c2ccccc2)n(C)c1=O	ZINC000008704270	569031947	/nfs/dbraw/zinc/03/19/47/569031947.db2.gz	RLDVFAJWIQTPER-DHZHZOJOSA-N	1	1	404.474	2.382	50	30		HEEAMO
N#Cc1cccnc1N1CCC([N@H+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1	ZINC000082108002	569403347	/nfs/dbraw/zinc/40/33/47/569403347.db2.gz	WNXJBTQHTRJGFG-FQEVSTJZSA-N	1	1	404.518	2.345	50	30		HEEAMO
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000032824493	527092501	/nfs/dbraw/zinc/09/25/01/527092501.db2.gz	HFIQAJWQFOTABK-UHFFFAOYSA-N	1	1	402.502	2.495	50	30		HEEAMO
COCCNc1nc(N2CCOCC2)c2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2	ZINC000013813888	536896359	/nfs/dbraw/zinc/89/63/59/536896359.db2.gz	LHRUXWNROSHCAB-UHFFFAOYSA-N	1	1	407.518	2.406	50	30		HEEAMO
COCCNc1nc(N2CCOCC2)c2c(c1C#N)CC[N@H+](Cc1ccccc1)C2	ZINC000013813888	536896362	/nfs/dbraw/zinc/89/63/62/536896362.db2.gz	LHRUXWNROSHCAB-UHFFFAOYSA-N	1	1	407.518	2.406	50	30		HEEAMO
Cc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000019359869	558876048	/nfs/dbraw/zinc/87/60/48/558876048.db2.gz	HXQAXDASIMATJC-NRFANRHFSA-N	1	1	405.498	2.479	50	30		HEEAMO
CCC(=O)N1CCC[C@@H](C(=O)OCCC#Cc2ccc(C[NH+]3CCOCC3)cc2)C1	ZINC000089941665	569269275	/nfs/dbraw/zinc/26/92/75/569269275.db2.gz	SMIPSCFAMZPPJQ-JOCHJYFZSA-N	1	1	412.530	2.452	50	30		HEEAMO
CC(C)[NH+]1CCC(N2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)CC1	ZINC000020877878	519670323	/nfs/dbraw/zinc/67/03/23/519670323.db2.gz	FDMFCCQJSIZOSB-VWLOTQADSA-N	1	1	413.606	2.162	50	30		HEEAMO
C=CCOc1ccccc1C[N@@H+]1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1	ZINC000012586876	568995236	/nfs/dbraw/zinc/99/52/36/568995236.db2.gz	LQHVOXRKMLEIQE-FGZHOGPDSA-N	1	1	408.546	2.404	50	30		HEEAMO
C=CCOc1ccccc1C[N@H+]1CC[C@@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1	ZINC000012586876	568995237	/nfs/dbraw/zinc/99/52/37/568995237.db2.gz	LQHVOXRKMLEIQE-FGZHOGPDSA-N	1	1	408.546	2.404	50	30		HEEAMO
N#Cc1cccnc1N1CCC([N@H+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1	ZINC000082108001	569403312	/nfs/dbraw/zinc/40/33/12/569403312.db2.gz	WNXJBTQHTRJGFG-HXUWFJFHSA-N	1	1	404.518	2.345	50	30		HEEAMO
N#Cc1ccc(N2CCC([N@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)nc1	ZINC000082120105	569403546	/nfs/dbraw/zinc/40/35/46/569403546.db2.gz	FEJICLDJWSZSRV-IBGZPJMESA-N	1	1	404.518	2.345	50	30		HEEAMO
C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N2CC[NH+](C)CC2)c1=O	ZINC000020573587	519261075	/nfs/dbraw/zinc/26/10/75/519261075.db2.gz	FWRPSLXTZWLWHQ-UHFFFAOYSA-N	1	1	408.424	2.308	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@@H+](CC)CCN(CC)CC)C2	ZINC000023146125	519289702	/nfs/dbraw/zinc/28/97/02/519289702.db2.gz	GMSSLRVFYMPNBU-LJQANCHMSA-N	1	1	417.598	2.063	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@H+](CC)CCN(CC)CC)C2	ZINC000023146125	519289708	/nfs/dbraw/zinc/28/97/08/519289708.db2.gz	GMSSLRVFYMPNBU-LJQANCHMSA-N	1	1	417.598	2.063	50	30		HEEAMO
Cc1c2ccccc2oc1C(=O)ONC(=[NH2+])c1ccc(OS(=O)(=O)N(C)C)cc1	ZINC000004336075	557543517	/nfs/dbraw/zinc/54/35/17/557543517.db2.gz	KDHSYLSJRZECHJ-UHFFFAOYSA-N	1	1	417.443	2.404	50	30		HEEAMO
N#Cc1ccc(N2CCC([N@H+]3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)nc1	ZINC000082108611	569403512	/nfs/dbraw/zinc/40/35/12/569403512.db2.gz	BFDSMSMTJYKQBE-HXUWFJFHSA-N	1	1	404.518	2.345	50	30		HEEAMO
N#Cc1cccc(N2CCC([N@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)n1	ZINC000082121809	569403651	/nfs/dbraw/zinc/40/36/51/569403651.db2.gz	IXXZVUUMDKUXIN-GOSISDBHSA-N	1	1	404.518	2.345	50	30		HEEAMO
N#Cc1ccccc1C[N@@H+]1CCCC[C@@H]1CCn1cc(C(=O)N2CCOCC2)nn1	ZINC000581818785	1078789033	/nfs/dbraw/zinc/78/90/33/1078789033.db2.gz	PQKCUYUQJVNWFY-HXUWFJFHSA-N	1	1	408.506	2.067	50	30		HEEAMO
CCOC(=O)C(CO)(CC#CC[N@H+]1CCCC[C@@H]1c1cccnc1)C(=O)OCC	ZINC000055243886	520426548	/nfs/dbraw/zinc/42/65/48/520426548.db2.gz	YRLZARYOUVERIR-LJQANCHMSA-N	1	1	402.491	2.107	50	30		HEEAMO
CCOC(=O)C(CO)(CC#CC[N@H+]1CCCC[C@H]1c1cccnc1)C(=O)OCC	ZINC000055243890	520427587	/nfs/dbraw/zinc/42/75/87/520427587.db2.gz	YRLZARYOUVERIR-IBGZPJMESA-N	1	1	402.491	2.107	50	30		HEEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1	ZINC000020109935	569018713	/nfs/dbraw/zinc/01/87/13/569018713.db2.gz	MQVWRNSITODEAS-UHFFFAOYSA-N	1	1	421.501	2.467	50	30		HEEAMO
C=C(C)CN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C	ZINC000008704312	571102912	/nfs/dbraw/zinc/10/29/12/571102912.db2.gz	OZPKVUWATNIDDF-AWEZNQCLSA-N	1	1	410.453	2.417	50	30		HEEAMO
C[N@@H+]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@@H](c2ccccc2)C1	ZINC000032906558	523883653	/nfs/dbraw/zinc/88/36/53/523883653.db2.gz	SCRHFEJQSANUSH-HXUWFJFHSA-N	1	1	412.515	2.007	50	30		HEEAMO
C[N@H+]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)[C@@H](c2ccccc2)C1	ZINC000032906558	523883656	/nfs/dbraw/zinc/88/36/56/523883656.db2.gz	SCRHFEJQSANUSH-HXUWFJFHSA-N	1	1	412.515	2.007	50	30		HEEAMO
COc1cccc(CN2CC[N@@H+](Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c1	ZINC000022918839	525946149	/nfs/dbraw/zinc/94/61/49/525946149.db2.gz	PZWOKFQLZJDTHB-DEOSSOPVSA-N	1	1	408.542	2.498	50	30		HEEAMO
COc1cccc(C[N@@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c1	ZINC000022918839	525946163	/nfs/dbraw/zinc/94/61/63/525946163.db2.gz	PZWOKFQLZJDTHB-DEOSSOPVSA-N	1	1	408.542	2.498	50	30		HEEAMO
COc1cccc(C[N@H+]2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c1	ZINC000022918839	525946170	/nfs/dbraw/zinc/94/61/70/525946170.db2.gz	PZWOKFQLZJDTHB-DEOSSOPVSA-N	1	1	408.542	2.498	50	30		HEEAMO
N#Cc1ccc(CN2CCN(c3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)CC2)cc1	ZINC000024053918	559189290	/nfs/dbraw/zinc/18/92/90/559189290.db2.gz	APZYDLWLCBDNRH-UHFFFAOYSA-N	1	1	418.549	2.266	50	30		HEEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c(O)c1	ZINC000020309830	568598542	/nfs/dbraw/zinc/59/85/42/568598542.db2.gz	FVLYBZOUFBIIJE-IBGZPJMESA-N	1	1	411.458	2.326	50	30		HEEAMO
N#Cc1c2c(c(N3CCOCC3)nc1N1CCOCC1)C[N@@H+](Cc1ccccc1)CC2	ZINC000019313101	569415803	/nfs/dbraw/zinc/41/58/03/569415803.db2.gz	OXJHWJNXLNBXBW-UHFFFAOYSA-N	1	1	419.529	2.185	50	30		HEEAMO
N#Cc1c2c(c(N3CCOCC3)nc1N1CCOCC1)C[N@H+](Cc1ccccc1)CC2	ZINC000019313101	569415805	/nfs/dbraw/zinc/41/58/05/569415805.db2.gz	OXJHWJNXLNBXBW-UHFFFAOYSA-N	1	1	419.529	2.185	50	30		HEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CC(C)C)C[C@@H](O)COC)nc(=O)c2c1C	ZINC000036207343	518978589	/nfs/dbraw/zinc/97/85/89/518978589.db2.gz	GTHIREOOIALRNJ-CQSZACIVSA-N	1	1	423.535	2.101	50	30		HEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@H+](CC(C)C)C[C@@H](O)COC)nc(=O)c2c1C	ZINC000036207343	518978597	/nfs/dbraw/zinc/97/85/97/518978597.db2.gz	GTHIREOOIALRNJ-CQSZACIVSA-N	1	1	423.535	2.101	50	30		HEEAMO
CC(=O)ONC(=[NH2+])c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1	ZINC000019924678	558307662	/nfs/dbraw/zinc/30/76/62/558307662.db2.gz	TWGQULCZSBXUNI-UHFFFAOYSA-N	1	1	408.384	2.005	50	30		HEEAMO
N#CCCN(CCO)CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000072309011	558771916	/nfs/dbraw/zinc/77/19/16/558771916.db2.gz	UBINCRZYMGOQNL-UHFFFAOYSA-N	1	1	406.530	2.128	50	30		HEEAMO
Cc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000019359870	558876097	/nfs/dbraw/zinc/87/60/97/558876097.db2.gz	HXQAXDASIMATJC-OAQYLSRUSA-N	1	1	405.498	2.479	50	30		HEEAMO
CN1CC[NH+](CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1	ZINC000020414889	568605757	/nfs/dbraw/zinc/60/57/57/568605757.db2.gz	HBHAZKRGCHUGKO-UHFFFAOYSA-N	1	1	417.583	2.139	50	30		HEEAMO
C#CCC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)CC1	ZINC000058055490	568881224	/nfs/dbraw/zinc/88/12/24/568881224.db2.gz	GNIHNFIQFUDWML-OALUTQOASA-N	1	1	417.575	2.134	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@H+](C)Cc1nc(C)cs1)C2	ZINC000014750889	569003554	/nfs/dbraw/zinc/00/35/54/569003554.db2.gz	RKGOLHYLVIIQTA-MRXNPFEDSA-N	1	1	415.563	2.296	50	30		HEEAMO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@@H+](C)Cc1nc(C)cs1)C2	ZINC000014750889	569003555	/nfs/dbraw/zinc/00/35/55/569003555.db2.gz	RKGOLHYLVIIQTA-MRXNPFEDSA-N	1	1	415.563	2.296	50	30		HEEAMO
C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C	ZINC000008725106	569031985	/nfs/dbraw/zinc/03/19/85/569031985.db2.gz	DSQSMRZDDQDFTI-DHZHZOJOSA-N	1	1	404.474	2.382	50	30		HEEAMO
COc1ccc(C(=O)NCCC(=O)ONC(=[NH2+])c2ccc(Cl)cc2)cc1OC	ZINC000035671992	523692030	/nfs/dbraw/zinc/69/20/30/523692030.db2.gz	PNLBFIMEKIIAJU-UHFFFAOYSA-N	1	1	405.838	2.341	50	30		HEEAMO
COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CC[NH2+]CC2)cc1	ZINC000022863702	525225240	/nfs/dbraw/zinc/22/52/40/525225240.db2.gz	BYFDBVWULXHMCT-OAQYLSRUSA-N	1	1	421.497	2.179	50	30		HEEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c(O)c1	ZINC000020309773	568598241	/nfs/dbraw/zinc/59/82/41/568598241.db2.gz	GHSBJLMPUQNGIC-IBGZPJMESA-N	1	1	411.458	2.326	50	30		HEEAMO
C[NH+]1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1	ZINC000012421097	568720655	/nfs/dbraw/zinc/72/06/55/568720655.db2.gz	CVIGMHAXMSAAAX-UHFFFAOYSA-N	1	1	415.519	2.140	50	30		HEEAMO
COc1ccc(CNC(=O)CN2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1OC	ZINC000028961002	568813701	/nfs/dbraw/zinc/81/37/01/568813701.db2.gz	HFTRKZHCXQULHO-UHFFFAOYSA-N	1	1	422.529	2.400	50	30		HEEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc(CNC(=O)c3ccccn3)n2CC1	ZINC000019798651	569018370	/nfs/dbraw/zinc/01/83/70/569018370.db2.gz	CBMVSVMDNIOOLF-UHFFFAOYSA-N	1	1	418.501	2.226	50	30		HEEAMO