smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)Cn1nc(C)c(C[N@H+]2CCCN(Cc3cccc(F)c3)CC2)c1C	ZINC000019577994	263374385	/nfs/dbraw/zinc/37/43/85/263374385.db2.gz	YOTIJMAPLIPAML-UHFFFAOYSA-N	1	1	370.516	3.923	40	30		FHEBMO
C=C(C)Cn1nc(C)c(CN2CCC[N@@H+](Cc3cccc(F)c3)CC2)c1C	ZINC000019577994	263374388	/nfs/dbraw/zinc/37/43/88/263374388.db2.gz	YOTIJMAPLIPAML-UHFFFAOYSA-N	1	1	370.516	3.923	40	30		FHEBMO
Cc1ccc(S(=O)(=O)OC[C@H]2CCC[N@@H+](Cc3ccccc3)C2)cc1	ZINC000083321025	525622789	/nfs/dbraw/zinc/62/27/89/525622789.db2.gz	CUHNAWOJOQIGTN-IBGZPJMESA-N	1	1	359.491	3.613	40	30		FHEBMO
C[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCn3cncc3C2)[C@H]1c1cccs1	ZINC000329009809	570450802	/nfs/dbraw/zinc/45/08/02/570450802.db2.gz	ZJIXFWWYUWIKOE-RKVPGOIHSA-N	1	1	358.511	3.547	40	30		FHEBMO
COc1ccc(-c2nnc([C@H]3CC[N@@H+](Cc4cccc(C#N)c4)C3)o2)cc1	ZINC000049170093	206086797	/nfs/dbraw/zinc/08/67/97/206086797.db2.gz	SRSQCBCFKDCBBW-SFHVURJKSA-N	1	1	360.417	3.606	40	30	biogenic,in-vitro	FHEBMO
O=C1C=C(NCCC[C@H]2CCC[N@H+]3CCCC[C@H]23)C(=O)c2ccccc21	ZINC000042921092	571099230	/nfs/dbraw/zinc/09/92/30/571099230.db2.gz	OTIKYMAERVLSHD-OXJNMPFZSA-N	1	1	352.478	3.584	40	30		FHEBMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCCC(C)(C)C4)[C@H]3[C@@H]3O[C@]312	ZINC000072330325	571178781	/nfs/dbraw/zinc/17/87/81/571178781.db2.gz	AWARIKSVYAKVLG-CPFFRADYSA-N	1	1	361.526	3.634	40	30		FHEBMO
Cc1ccc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295050	571127008	/nfs/dbraw/zinc/12/70/08/571127008.db2.gz	YJGVISXODFCBLC-IBGZPJMESA-N	1	1	360.421	3.725	40	30		FHEBMO
Cc1ccc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295050	571127010	/nfs/dbraw/zinc/12/70/10/571127010.db2.gz	YJGVISXODFCBLC-IBGZPJMESA-N	1	1	360.421	3.725	40	30		FHEBMO
CC(C)(C)OC(=O)N1CCC2(C[N@H+](Cc3ccccc3)C[C@@H]2C#N)CC1	ZINC000091302778	571238821	/nfs/dbraw/zinc/23/88/21/571238821.db2.gz	SVOMVZGTLQYATD-SFHVURJKSA-N	1	1	355.482	3.659	40	30		FHEBMO
CC(C)(C)OC(=O)N1CCC2(C[N@@H+](Cc3ccccc3)C[C@@H]2C#N)CC1	ZINC000091302778	571238822	/nfs/dbraw/zinc/23/88/22/571238822.db2.gz	SVOMVZGTLQYATD-SFHVURJKSA-N	1	1	355.482	3.659	40	30		FHEBMO
COc1cc(N2CCCC2)c(OC)cc1/C=[NH+]/OCc1ccccc1C#N	ZINC000408594609	570575483	/nfs/dbraw/zinc/57/54/83/570575483.db2.gz	IUDWUSITLZAVSA-OEAKJJBVSA-N	1	1	365.433	3.726	40	30		FHEBMO
COc1cc(N2CCCC2)ccc1/C=[NH+]/OCc1cccc([N+](=O)[O-])c1	ZINC000408595978	570575892	/nfs/dbraw/zinc/57/58/92/570575892.db2.gz	YKZMINOVAYHJTB-DEDYPNTBSA-N	1	1	355.394	3.754	40	30		FHEBMO
C#CCOc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1cccc(F)c1)C2	ZINC000012219337	571117623	/nfs/dbraw/zinc/11/76/23/571117623.db2.gz	VWHFHYGWOAPWOB-TYABSZSSSA-N	1	1	365.448	3.852	40	30		FHEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(C)s3)C[C@@H]2c2nccs2)C1=O	ZINC000306129966	571151322	/nfs/dbraw/zinc/15/13/22/571151322.db2.gz	ISTBVOOOWJHWNR-APWZRJJASA-N	1	1	373.547	3.517	40	30		FHEBMO
C=C(C)COc1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000219778650	571174884	/nfs/dbraw/zinc/17/48/84/571174884.db2.gz	KLQPYCVXDMESTK-UHFFFAOYSA-N	1	1	350.462	3.600	40	30		FHEBMO
C=CCOc1ccc(NC(=S)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1	ZINC000225730758	519038817	/nfs/dbraw/zinc/03/88/17/519038817.db2.gz	LFNUWRUZYGZFMJ-CALCHBBNSA-N	1	1	361.555	3.906	40	30		FHEBMO
C[C@H]1/C(=N\O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000100220424	570501536	/nfs/dbraw/zinc/50/15/36/570501536.db2.gz	LFGUOKSONBHVJF-WKYAKOBZSA-N	1	1	370.365	3.745	40	30		FHEBMO
N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccncc3)n2)cn1	ZINC000585295279	570507099	/nfs/dbraw/zinc/50/70/99/570507099.db2.gz	SOBNTOWQGOVHPD-FQEVSTJZSA-N	1	1	356.433	3.824	40	30		FHEBMO
C[N@@H+](Cc1ccco1)[C@@H]1CCC[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]21	ZINC000107746140	206023260	/nfs/dbraw/zinc/02/32/60/206023260.db2.gz	GEGNLMGKHDZLLO-HLAWJBBLSA-N	1	1	363.461	3.524	40	30		FHEBMO
Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)cc1	ZINC000083321022	525620855	/nfs/dbraw/zinc/62/08/55/525620855.db2.gz	CUHNAWOJOQIGTN-LJQANCHMSA-N	1	1	359.491	3.613	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1	ZINC000019530071	571304069	/nfs/dbraw/zinc/30/40/69/571304069.db2.gz	IKDMKALNULPKOB-IERDGZPVSA-N	1	1	374.456	3.540	40	30		FHEBMO
C[C@H]1/C(=N/O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004344350	204133544	/nfs/dbraw/zinc/13/35/44/204133544.db2.gz	LFGUOKSONBHVJF-JOWUOGACSA-N	1	1	370.365	3.745	40	30		FHEBMO
N#CCc1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)cc1	ZINC000038849862	526483926	/nfs/dbraw/zinc/48/39/26/526483926.db2.gz	VHECHNKSJRALSU-GOSISDBHSA-N	1	1	351.425	3.742	40	30		FHEBMO
Cc1cccnc1C[N@@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585294670	571126517	/nfs/dbraw/zinc/12/65/17/571126517.db2.gz	TWYWDRZQTRVOFL-FQEVSTJZSA-N	1	1	371.448	3.527	40	30		FHEBMO
Cc1cccnc1C[N@H+]1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585294670	571126519	/nfs/dbraw/zinc/12/65/19/571126519.db2.gz	TWYWDRZQTRVOFL-FQEVSTJZSA-N	1	1	371.448	3.527	40	30		FHEBMO
COc1ccc(-c2c(C#N)c(N)nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1	ZINC000016217387	571157181	/nfs/dbraw/zinc/15/71/81/571157181.db2.gz	OVIKNVFKHHFMNE-UHFFFAOYSA-N	1	1	370.456	3.769	40	30		FHEBMO
CN(CCC#N)C1=C[N+](=O)C(c2ccccc2)c2cc(Cl)ccc2N1	ZINC000001677759	570504413	/nfs/dbraw/zinc/50/44/13/570504413.db2.gz	MZNKYLVKPLWIBF-UHFFFAOYSA-N	1	1	352.825	3.577	40	30		FHEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@@](O)(c3ccc(F)cc3)CC2)c1	ZINC000012188844	571117607	/nfs/dbraw/zinc/11/76/07/571117607.db2.gz	HMCRTSWEMFFAKB-QFIPXVFZSA-N	1	1	353.437	3.711	40	30		FHEBMO
CC(C)(C)OC(=O)N1CCC2(C[N@H+](Cc3ccccc3)C[C@H]2C#N)CC1	ZINC000091302779	571238716	/nfs/dbraw/zinc/23/87/16/571238716.db2.gz	SVOMVZGTLQYATD-GOSISDBHSA-N	1	1	355.482	3.659	40	30		FHEBMO
CC(C)(C)OC(=O)N1CCC2(C[N@@H+](Cc3ccccc3)C[C@H]2C#N)CC1	ZINC000091302779	571238718	/nfs/dbraw/zinc/23/87/18/571238718.db2.gz	SVOMVZGTLQYATD-GOSISDBHSA-N	1	1	355.482	3.659	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019530053	571304086	/nfs/dbraw/zinc/30/40/86/571304086.db2.gz	XUCVLPVQZZMZCF-WIYYLYMNSA-N	1	1	374.456	3.540	40	30		FHEBMO
C[C@H]1/C(=N/O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004344352	207015884	/nfs/dbraw/zinc/01/58/84/207015884.db2.gz	LFGUOKSONBHVJF-DPXUGILNSA-N	1	1	370.365	3.745	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019530057	263374326	/nfs/dbraw/zinc/37/43/26/263374326.db2.gz	VJZHJOLFHNJUOK-GHTZIAJQSA-N	1	1	374.456	3.540	40	30		FHEBMO
COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccc(C)cc1)[N@H+](C)CC3)OCO2	ZINC000006029539	570680235	/nfs/dbraw/zinc/68/02/35/570680235.db2.gz	MVDDOMAAIMLAQN-VULIGXMUSA-N	1	1	368.433	3.530	40	30		FHEBMO
COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccc(C)cc1)[N@@H+](C)CC3)OCO2	ZINC000006029539	570680238	/nfs/dbraw/zinc/68/02/38/570680238.db2.gz	MVDDOMAAIMLAQN-VULIGXMUSA-N	1	1	368.433	3.530	40	30		FHEBMO
C=CCn1ncc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1C	ZINC000012344964	571118047	/nfs/dbraw/zinc/11/80/47/571118047.db2.gz	FDIASNFMGGCVPP-WCRBZPEASA-N	1	1	355.457	3.531	40	30		FHEBMO
N#Cc1ccc(Nc2cccc([C@@H]3CCC[N@H+]3Cc3ccccn3)n2)cn1	ZINC000585295226	571126652	/nfs/dbraw/zinc/12/66/52/571126652.db2.gz	QUJISAPOCNPTHQ-FQEVSTJZSA-N	1	1	356.433	3.824	40	30		FHEBMO
COc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccc(C)cc1)[N@H+](C)CC3)OCO2	ZINC000020113168	944573832	/nfs/dbraw/zinc/57/38/32/944573832.db2.gz	MVDDOMAAIMLAQN-FIOICXDGSA-N	1	1	368.433	3.530	40	30		FHEBMO
COc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccc(C)cc1)[N@@H+](C)CC3)OCO2	ZINC000020113168	944573835	/nfs/dbraw/zinc/57/38/35/944573835.db2.gz	MVDDOMAAIMLAQN-FIOICXDGSA-N	1	1	368.433	3.530	40	30		FHEBMO
C[N@@H+](Cc1ccco1)[C@@H]1CCC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]21	ZINC000107746136	209278890	/nfs/dbraw/zinc/27/88/90/209278890.db2.gz	GEGNLMGKHDZLLO-CEWLAPEOSA-N	1	1	363.461	3.524	40	30		FHEBMO
C(=N/N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)\c1ccccn1	ZINC000019632817	570896256	/nfs/dbraw/zinc/89/62/56/570896256.db2.gz	ZKFVCFICTZUOGA-NCELDCMTSA-N	1	1	356.473	3.823	40	30	in-vitro	FHEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(C)s3)C[C@H]2c2nccs2)C1=O	ZINC000306129968	571151550	/nfs/dbraw/zinc/15/15/50/571151550.db2.gz	ISTBVOOOWJHWNR-QFBILLFUSA-N	1	1	373.547	3.517	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019530055	571304065	/nfs/dbraw/zinc/30/40/65/571304065.db2.gz	XUCVLPVQZZMZCF-NQIIRXRSSA-N	1	1	374.456	3.540	40	30		FHEBMO
CC[NH+]1CCN(C(=S)N=C(Nc2ccccc2)c2ccccc2)CC1	ZINC000036293434	521659340	/nfs/dbraw/zinc/65/93/40/521659340.db2.gz	BQOAXKFFCQLEBI-UHFFFAOYSA-N	1	1	352.507	3.688	40	30		FHEBMO
N#CCc1ccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccc(F)cc3)C2)cc1	ZINC000038849863	526484343	/nfs/dbraw/zinc/48/43/43/526484343.db2.gz	VHECHNKSJRALSU-SFHVURJKSA-N	1	1	351.425	3.742	40	30		FHEBMO
COc1c2c(cc3c1[C@H](C/C(=N\O)c1ccc(C)cc1)[N@H+](C)CC3)OCO2	ZINC000020113167	944573933	/nfs/dbraw/zinc/57/39/33/944573933.db2.gz	MVDDOMAAIMLAQN-JMMZKRSASA-N	1	1	368.433	3.530	40	30		FHEBMO
COc1c2c(cc3c1[C@H](C/C(=N\O)c1ccc(C)cc1)[N@@H+](C)CC3)OCO2	ZINC000020113167	944573937	/nfs/dbraw/zinc/57/39/37/944573937.db2.gz	MVDDOMAAIMLAQN-JMMZKRSASA-N	1	1	368.433	3.530	40	30		FHEBMO
COc1ccccc1-c1nnc([C@H]2CC[N@@H+](Cc3cccc(C#N)c3)C2)o1	ZINC000049169996	209334097	/nfs/dbraw/zinc/33/40/97/209334097.db2.gz	QNXKLVSGMDNJQK-KRWDZBQOSA-N	1	1	360.417	3.606	40	30	biogenic,in-vitro	FHEBMO
Cc1ccc(C[NH+]2CCN(/N=C/C=C\c3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000028350807	524451897	/nfs/dbraw/zinc/45/18/97/524451897.db2.gz	PXQDVFXXMVKPRB-BAEPCCQGSA-N	1	1	364.449	3.720	40	30		FHEBMO
C=CCSc1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000219801574	571175181	/nfs/dbraw/zinc/17/51/81/571175181.db2.gz	JSNJFIUGTBHXSO-UHFFFAOYSA-N	1	1	352.503	3.923	40	30		FHEBMO
COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccc(C)cc1)[N@H+](C)CC3)OCO2	ZINC000006029540	570680214	/nfs/dbraw/zinc/68/02/14/570680214.db2.gz	MVDDOMAAIMLAQN-DBZAVIBRSA-N	1	1	368.433	3.530	40	30		FHEBMO
COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccc(C)cc1)[N@@H+](C)CC3)OCO2	ZINC000006029540	570680215	/nfs/dbraw/zinc/68/02/15/570680215.db2.gz	MVDDOMAAIMLAQN-DBZAVIBRSA-N	1	1	368.433	3.530	40	30		FHEBMO
C[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(F)cc3)C2=O)C1	ZINC000100152915	570759483	/nfs/dbraw/zinc/75/94/83/570759483.db2.gz	LJEFJDPCXLJUDA-DCBSDEPNSA-N	1	1	351.425	3.983	40	30		FHEBMO
C[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(F)cc3)C2=O)C1	ZINC000100152915	570759486	/nfs/dbraw/zinc/75/94/86/570759486.db2.gz	LJEFJDPCXLJUDA-DCBSDEPNSA-N	1	1	351.425	3.983	40	30		FHEBMO
CN(C)c1ccc(/C=[NH+]/NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1	ZINC000016922594	570863250	/nfs/dbraw/zinc/86/32/50/570863250.db2.gz	HRIDYGANUPTUKK-FYJGNVAPSA-N	1	1	356.539	3.519	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019530063	571304057	/nfs/dbraw/zinc/30/40/57/571304057.db2.gz	VJZHJOLFHNJUOK-NQIIRXRSSA-N	1	1	374.456	3.540	40	30		FHEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc21	ZINC000004305168	945301718	/nfs/dbraw/zinc/30/17/18/945301718.db2.gz	LBXIBQQYUBUMMK-QDGJQWLKSA-N	1	1	366.461	3.744	40	30		FHEBMO
C[C@H]1/C(=N\O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000100220418	209212117	/nfs/dbraw/zinc/21/21/17/209212117.db2.gz	LFGUOKSONBHVJF-AQYBPFCFSA-N	1	1	370.365	3.745	40	30		FHEBMO
O=C1C=C(NCCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)C(=O)c2ccccc21	ZINC000042921090	208296899	/nfs/dbraw/zinc/29/68/99/208296899.db2.gz	OTIKYMAERVLSHD-OXQOHEQNSA-N	1	1	352.478	3.584	40	30		FHEBMO
C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1	ZINC000012219317	571117617	/nfs/dbraw/zinc/11/76/17/571117617.db2.gz	SYNMSLJCEHGLDX-TYABSZSSSA-N	1	1	365.448	3.852	40	30		FHEBMO
Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	ZINC000585293355	571126709	/nfs/dbraw/zinc/12/67/09/571126709.db2.gz	FIXJGHQASZPBDI-HXUWFJFHSA-N	1	1	374.448	3.537	40	30		FHEBMO
Cc1ccc(C[N@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	ZINC000585293355	571126711	/nfs/dbraw/zinc/12/67/11/571126711.db2.gz	FIXJGHQASZPBDI-HXUWFJFHSA-N	1	1	374.448	3.537	40	30		FHEBMO
CCNC(=S)N/N=C/c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C	ZINC000108013924	571310930	/nfs/dbraw/zinc/31/09/30/571310930.db2.gz	KSNMWZSXRYTTPE-HYARGMPZSA-N	1	1	371.554	3.758	40	30		FHEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc21	ZINC000004305180	210103267	/nfs/dbraw/zinc/10/32/67/210103267.db2.gz	LBXIBQQYUBUMMK-FRMGNDQPSA-N	1	1	366.461	3.744	40	30		FHEBMO
Brc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2)CC1	ZINC000013898154	211063854	/nfs/dbraw/zinc/06/38/54/211063854.db2.gz	HIKONUUVCMZDNT-ZHZULCJRSA-N	1	1	358.283	3.601	40	30		FHEBMO
CCOc1ccc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)cc1	ZINC000019849398	520856290	/nfs/dbraw/zinc/85/62/90/520856290.db2.gz	VLRHMUSQPRNDPO-KQWNVCNZSA-N	1	1	351.494	3.854	40	30		FHEBMO
Cc1ccc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1	ZINC000585294602	571126640	/nfs/dbraw/zinc/12/66/40/571126640.db2.gz	SFTQXWATWMOIND-KRWDZBQOSA-N	1	1	365.462	3.814	40	30		FHEBMO
C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(C)s3)C[C@H]2c2nccs2)C1=O	ZINC000306129967	571151473	/nfs/dbraw/zinc/15/14/73/571151473.db2.gz	ISTBVOOOWJHWNR-LPHOPBHVSA-N	1	1	373.547	3.517	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1	ZINC000019530065	210155284	/nfs/dbraw/zinc/15/52/84/210155284.db2.gz	IKDMKALNULPKOB-HRAATJIYSA-N	1	1	374.456	3.540	40	30		FHEBMO
C=CCc1cc(C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)ccc1OC	ZINC000020044302	519128075	/nfs/dbraw/zinc/12/80/75/519128075.db2.gz	GKLPSALOAJOHDP-UHFFFAOYSA-N	1	1	361.445	3.848	40	30		FHEBMO
N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccncc3)n2)cn1	ZINC000585295280	570507128	/nfs/dbraw/zinc/50/71/28/570507128.db2.gz	SOBNTOWQGOVHPD-HXUWFJFHSA-N	1	1	356.433	3.824	40	30		FHEBMO
Cc1cccnc1C[N@@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585294672	571127165	/nfs/dbraw/zinc/12/71/65/571127165.db2.gz	TWYWDRZQTRVOFL-HXUWFJFHSA-N	1	1	371.448	3.527	40	30		FHEBMO
Cc1cccnc1C[N@H+]1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585294672	571127167	/nfs/dbraw/zinc/12/71/67/571127167.db2.gz	TWYWDRZQTRVOFL-HXUWFJFHSA-N	1	1	371.448	3.527	40	30		FHEBMO
C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(C)s3)C[C@@H]2c2nccs2)C1=O	ZINC000306129969	571151458	/nfs/dbraw/zinc/15/14/58/571151458.db2.gz	ISTBVOOOWJHWNR-VQIMIIECSA-N	1	1	373.547	3.517	40	30		FHEBMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCCC(C)(C)C4)[C@H]3[C@H]3O[C@@]312	ZINC000072330324	571178715	/nfs/dbraw/zinc/17/87/15/571178715.db2.gz	AWARIKSVYAKVLG-GDTQVEOYSA-N	1	1	361.526	3.634	40	30		FHEBMO
CN(C)c1ccc(-c2nnc([C@H]3CC[N@@H+](Cc4ccc(C#N)cc4)C3)o2)cc1	ZINC000049170188	221020863	/nfs/dbraw/zinc/02/08/63/221020863.db2.gz	GLIBWDWARVNVQN-IBGZPJMESA-N	1	1	373.460	3.664	40	30	biogenic,in-vitro	FHEBMO
C=CCc1cc(C[N@H+](C)Cc2[nH]nc3c2CCCC3)cc(OC)c1OC	ZINC000012143735	519129873	/nfs/dbraw/zinc/12/98/73/519129873.db2.gz	ODECKEBEPCRUPQ-UHFFFAOYSA-N	1	1	355.482	3.666	40	30		FHEBMO
C=CCc1cc(C[N@@H+](C)Cc2[nH]nc3c2CCCC3)cc(OC)c1OC	ZINC000012143735	519129884	/nfs/dbraw/zinc/12/98/84/519129884.db2.gz	ODECKEBEPCRUPQ-UHFFFAOYSA-N	1	1	355.482	3.666	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1	ZINC000019530061	571304028	/nfs/dbraw/zinc/30/40/28/571304028.db2.gz	VJZHJOLFHNJUOK-WIYYLYMNSA-N	1	1	374.456	3.540	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1	ZINC000019530067	210157256	/nfs/dbraw/zinc/15/72/56/210157256.db2.gz	IKDMKALNULPKOB-KKSFZXQISA-N	1	1	374.456	3.540	40	30		FHEBMO
C=C(C)COc1ccccc1C[NH+]1CCC(O)(c2cccnc2F)CC1	ZINC000012186095	210140697	/nfs/dbraw/zinc/14/06/97/210140697.db2.gz	GECSJHJHDUQDSQ-UHFFFAOYSA-N	1	1	356.441	3.659	40	30		FHEBMO
O=C1c2ccccc2C(=O)C(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)=C1Cl	ZINC000104232741	222351990	/nfs/dbraw/zinc/35/19/90/222351990.db2.gz	KHKZPCAJCDWDIV-WMLDXEAASA-N	1	1	372.896	3.760	40	30		FHEBMO
O=C1c2ccccc2C(=O)C(NCC[C@H]2CCC[N@H+]3CCCC[C@H]23)=C1Cl	ZINC000104232745	222352549	/nfs/dbraw/zinc/35/25/49/222352549.db2.gz	KHKZPCAJCDWDIV-RHSMWYFYSA-N	1	1	372.896	3.760	40	30		FHEBMO
Cc1ccc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1	ZINC000585294607	571127059	/nfs/dbraw/zinc/12/70/59/571127059.db2.gz	SFTQXWATWMOIND-QGZVFWFLSA-N	1	1	365.462	3.814	40	30		FHEBMO
Cc1ccc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295051	571127518	/nfs/dbraw/zinc/12/75/18/571127518.db2.gz	YJGVISXODFCBLC-LJQANCHMSA-N	1	1	360.421	3.725	40	30		FHEBMO
Cc1ccc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1	ZINC000585295051	571127521	/nfs/dbraw/zinc/12/75/21/571127521.db2.gz	YJGVISXODFCBLC-LJQANCHMSA-N	1	1	360.421	3.725	40	30		FHEBMO
O=C(C=C[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1	ZINC000016491733	527600498	/nfs/dbraw/zinc/60/04/98/527600498.db2.gz	IXARMODBACUJAI-FYWRMAATSA-N	1	1	353.405	3.780	40	30		FHEBMO
C=C[C@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC	ZINC000085909641	519303240	/nfs/dbraw/zinc/30/32/40/519303240.db2.gz	TZUGIFAYWNNSAO-CPHCKLLXSA-N	1	1	366.461	3.593	40	30	biogenic,in-vitro	FHEBMO
C=C[C@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC	ZINC000085909641	519303250	/nfs/dbraw/zinc/30/32/50/519303250.db2.gz	TZUGIFAYWNNSAO-CPHCKLLXSA-N	1	1	366.461	3.593	40	30	biogenic,in-vitro	FHEBMO
COc1ccc(CN(CC[N@@H+](C)CCCCC#N)c2ccccn2)cc1	ZINC000002525876	524012278	/nfs/dbraw/zinc/01/22/78/524012278.db2.gz	SZXAMPXPWBJHAR-UHFFFAOYSA-N	1	1	352.482	3.722	40	30	in-vitro	FHEBMO
CN(C)c1ccc(/C=[NH+]/OCc2ccccc2C#N)cc1Br	ZINC000408588425	570566076	/nfs/dbraw/zinc/56/60/76/570566076.db2.gz	BMWWTQVTAVGFGJ-RGVLZGJSSA-N	1	1	358.239	3.937	40	30		FHEBMO
Cc1cncc(C[N@@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c1	ZINC000585295042	571126558	/nfs/dbraw/zinc/12/65/58/571126558.db2.gz	YHCNSHNXLWFVQI-HXUWFJFHSA-N	1	1	371.448	3.527	40	30		FHEBMO
Cc1cncc(C[N@H+]2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c1	ZINC000585295042	571126560	/nfs/dbraw/zinc/12/65/60/571126560.db2.gz	YHCNSHNXLWFVQI-HXUWFJFHSA-N	1	1	371.448	3.527	40	30		FHEBMO
C[N@@H+](Cc1ccco1)[C@@H]1CCC[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]21	ZINC000107746133	571318727	/nfs/dbraw/zinc/31/87/27/571318727.db2.gz	GEGNLMGKHDZLLO-HMXCVIKNSA-N	1	1	363.461	3.524	40	30		FHEBMO
N#Cc1ccc2c(c1)C(=O)CC1(CC[NH+](Cc3ccccc3F)CC1)O2	ZINC000225823514	571338459	/nfs/dbraw/zinc/33/84/59/571338459.db2.gz	VSFHUKQGSOYBGC-UHFFFAOYSA-N	1	1	350.393	3.697	40	30		FHEBMO
CCOc1cccc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)c1O	ZINC000015745911	521316261	/nfs/dbraw/zinc/31/62/61/521316261.db2.gz	WHMDWKFOCQGEIW-HAHDFKILSA-N	1	1	367.493	3.559	40	30		FHEBMO
C#CCOc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2	ZINC000012219339	210140659	/nfs/dbraw/zinc/14/06/59/210140659.db2.gz	JFDOWCHUCJOUET-LIMIJEPZSA-N	1	1	365.448	3.852	40	30		FHEBMO
C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1	ZINC000012219321	210139826	/nfs/dbraw/zinc/13/98/26/210139826.db2.gz	VQGQUXXOHUOLRP-LIMIJEPZSA-N	1	1	365.448	3.852	40	30		FHEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@](O)(c3ccc(F)cc3)CC2)c1	ZINC000012188845	210138802	/nfs/dbraw/zinc/13/88/02/210138802.db2.gz	HMCRTSWEMFFAKB-JOCHJYFZSA-N	1	1	353.437	3.711	40	30		FHEBMO
C[N@@H+](Cc1ccco1)[C@@H]1CCC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]21	ZINC000096054600	222003603	/nfs/dbraw/zinc/00/36/03/222003603.db2.gz	GEGNLMGKHDZLLO-SESVDKBCSA-N	1	1	363.461	3.524	40	30		FHEBMO
Cc1cncc(C[N@@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c1	ZINC000585295025	570506865	/nfs/dbraw/zinc/50/68/65/570506865.db2.gz	YHCNSHNXLWFVQI-FQEVSTJZSA-N	1	1	371.448	3.527	40	30		FHEBMO
Cc1cncc(C[N@H+]2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c1	ZINC000585295025	570506869	/nfs/dbraw/zinc/50/68/69/570506869.db2.gz	YHCNSHNXLWFVQI-FQEVSTJZSA-N	1	1	371.448	3.527	40	30		FHEBMO
C(=[NH+]/N1CCOCC1)\c1sc(N2CCCCC2)nc1-c1cccs1	ZINC000008084110	570683866	/nfs/dbraw/zinc/68/38/66/570683866.db2.gz	RMTXBRPTYFEJOH-QGOAFFKASA-N	1	1	362.524	3.528	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1	ZINC000019530051	220269719	/nfs/dbraw/zinc/26/97/19/220269719.db2.gz	XUCVLPVQZZMZCF-RXVVDRJESA-N	1	1	374.456	3.540	40	30		FHEBMO
C[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(F)cc3)C2=O)C1	ZINC000100152913	222237170	/nfs/dbraw/zinc/23/71/70/222237170.db2.gz	LJEFJDPCXLJUDA-LYLVPTPKSA-N	1	1	351.425	3.983	40	30		FHEBMO
C[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(F)cc3)C2=O)C1	ZINC000100152913	222237175	/nfs/dbraw/zinc/23/71/75/222237175.db2.gz	LJEFJDPCXLJUDA-LYLVPTPKSA-N	1	1	351.425	3.983	40	30		FHEBMO
Brc1cccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000013940581	570798073	/nfs/dbraw/zinc/79/80/73/570798073.db2.gz	RMVJSHOIENRKIK-ZHZULCJRSA-N	1	1	358.283	3.601	40	30		FHEBMO
C=CCn1ncc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1C	ZINC000012344951	571118001	/nfs/dbraw/zinc/11/80/01/571118001.db2.gz	CIENNDMRUBRJLT-WCRBZPEASA-N	1	1	355.457	3.531	40	30		FHEBMO
C#CCOc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1	ZINC000012219325	571118029	/nfs/dbraw/zinc/11/80/29/571118029.db2.gz	MILWZOKYKIACDL-TYABSZSSSA-N	1	1	365.448	3.852	40	30		FHEBMO
CCN(CC)c1ccc(/C=[NH+]/NC(=S)NCCc2ccccc2)cc1	ZINC000003265602	520881454	/nfs/dbraw/zinc/88/14/54/520881454.db2.gz	AETZKPUWMQUIAM-CJLVFECKSA-N	1	1	354.523	3.574	40	30		FHEBMO
C=CCn1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c(C)n1	ZINC000012345342	571117927	/nfs/dbraw/zinc/11/79/27/571117927.db2.gz	BWWLLJJLWNEWRW-WCRBZPEASA-N	1	1	355.457	3.531	40	30		FHEBMO
CC[NH+]1CCN(c2cc3sc(N=NC(C)C)nc3cc2Cl)CC1	ZINC000057332270	132376360	/nfs/dbraw/zinc/37/63/60/132376360.db2.gz	QWXHKFVXFYRLFV-UHFFFAOYSA-N	1	1	351.907	3.899	40	30		FHEBMO
Cc1[nH+]ccn1-c1ccc(CNC(=S)Nc2ccc(CC#N)cc2)cc1	ZINC000225456986	527374177	/nfs/dbraw/zinc/37/41/77/527374177.db2.gz	AGNXJBINFYZDDW-UHFFFAOYSA-N	1	1	361.474	3.733	40	30		FHEBMO
Cc1[nH+]ccn1-c1ccccc1CNC(=S)Nc1ccc(CC#N)cc1	ZINC000225449688	527386623	/nfs/dbraw/zinc/38/66/23/527386623.db2.gz	BBABZBCQXZKGCB-UHFFFAOYSA-N	1	1	361.474	3.733	40	30		FHEBMO
C=CC[N@@H+]1CCC[C@](C[C@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1	ZINC000019530069	571303928	/nfs/dbraw/zinc/30/39/28/571303928.db2.gz	IKDMKALNULPKOB-IIBYNOLFSA-N	1	1	374.456	3.540	40	30		FHEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1	ZINC000008300038	291074791	/nfs/dbraw/zinc/07/47/91/291074791.db2.gz	FSIMFKLEKGKCLR-HEHGZKQESA-N	1	1	353.388	3.723	40	30	biogenic,in-vitro	FHEBMO
[NH2+]=C(Nc1ccccc1C(F)(F)F)Nc1nc(-c2ccccc2)cc(=O)[nH]1	ZINC000013634124	220080491	/nfs/dbraw/zinc/08/04/91/220080491.db2.gz	UWPOLFZJWJMSRP-UHFFFAOYSA-N	1	1	373.338	3.514	40	30		FHEBMO
CN(C)c1ccc(/C=[NH+]\NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1	ZINC000104103300	222350631	/nfs/dbraw/zinc/35/06/31/222350631.db2.gz	HRIDYGANUPTUKK-BKUYFWCQSA-N	1	1	356.539	3.519	40	30		FHEBMO
N#Cc1ccc(Nc2cccc([C@H]3CCC[N@H+]3Cc3ccccn3)n2)cn1	ZINC000585295227	570506823	/nfs/dbraw/zinc/50/68/23/570506823.db2.gz	QUJISAPOCNPTHQ-HXUWFJFHSA-N	1	1	356.433	3.824	40	30		FHEBMO
C=CCOc1cccc(NC(=S)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)c1	ZINC000225730847	570609947	/nfs/dbraw/zinc/60/99/47/570609947.db2.gz	XXXCBVHMBLNLBU-CALCHBBNSA-N	1	1	361.555	3.906	40	30		FHEBMO
C=CCc1cc(C(=O)NCc2ccccc2-n2cc[nH+]c2C)ccc1OC	ZINC000020456834	519127692	/nfs/dbraw/zinc/12/76/92/519127692.db2.gz	PDJCFAWHLYLSLE-UHFFFAOYSA-N	1	1	361.445	3.848	40	30		FHEBMO
COc1cc2c(cc1OC)C(=[NH+]NC1=CC(=O)CC(C)(C)C1)NC(C)(C)C2	ZINC000100103351	523023075	/nfs/dbraw/zinc/02/30/75/523023075.db2.gz	AEOFRCZLIOVQRN-UCQKPKSFSA-N	1	1	371.481	3.993	40	30		FHEBMO
CC#CCN(Cc1ccccc1)[C@@H]1CC[C@@H]([N@@H+](C)Cc2ccccc2)[C@H]1O	ZINC000585261329	570480491	/nfs/dbraw/zinc/48/04/91/570480491.db2.gz	JLPYMSCSADXRPQ-WXFUMESZSA-N	1	1	362.517	3.536	40	30		FHEBMO
C=CCSc1nnc(NC(=O)c2ccc(Cn3cc[nH+]c3C)cc2)s1	ZINC000225301119	519091513	/nfs/dbraw/zinc/09/15/13/519091513.db2.gz	XNDQHNFUSUTIOL-UHFFFAOYSA-N	1	1	371.491	3.622	40	30		FHEBMO
C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc1	ZINC000012219319	571117648	/nfs/dbraw/zinc/11/76/48/571117648.db2.gz	PYWSSPWHKQFDSS-TYABSZSSSA-N	1	1	365.448	3.852	40	30		FHEBMO
Cc1ccc(C[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	ZINC000585293354	571126532	/nfs/dbraw/zinc/12/65/32/571126532.db2.gz	FIXJGHQASZPBDI-FQEVSTJZSA-N	1	1	374.448	3.537	40	30		FHEBMO
Cc1ccc(C[N@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	ZINC000585293354	571126534	/nfs/dbraw/zinc/12/65/34/571126534.db2.gz	FIXJGHQASZPBDI-FQEVSTJZSA-N	1	1	374.448	3.537	40	30		FHEBMO
C=CCc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)cc(OC)c1O	ZINC000008091803	571300331	/nfs/dbraw/zinc/30/03/31/571300331.db2.gz	IKPMOMJSEZLDJL-SSDVNMTOSA-N	1	1	367.474	3.801	40	30		FHEBMO
C=CCc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)cc(OC)c1O	ZINC000008091803	571300332	/nfs/dbraw/zinc/30/03/32/571300332.db2.gz	IKPMOMJSEZLDJL-SSDVNMTOSA-N	1	1	367.474	3.801	40	30		FHEBMO
N#Cc1ccc2c(c1)C(=O)CC1(CC[NH+](Cc3ccc(F)cc3)CC1)O2	ZINC000225823536	571338470	/nfs/dbraw/zinc/33/84/70/571338470.db2.gz	XLLMJASGFSJBDC-UHFFFAOYSA-N	1	1	350.393	3.697	40	30		FHEBMO