smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nn(CN2CC[NH+](C)CC2)c(=S)n1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000006018852	562936446	/nfs/dbraw/zinc/93/64/46/562936446.db2.gz	VQAKLAVHRZGIHZ-HMAPJEAMSA-N	1	0	455.544	3.232	1	30		JGEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCOC(=O)c1ccccc1	ZINC000013456618	562965201	/nfs/dbraw/zinc/96/52/01/562965201.db2.gz	WXJWTAIHQYMVLD-UHFFFAOYSA-N	1	0	463.582	3.315	1	30		JGEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)N1CCN(C(=O)c2ccccc2)CC1	ZINC000013456621	562965215	/nfs/dbraw/zinc/96/52/15/562965215.db2.gz	CWNMOSSMVJALJJ-UHFFFAOYSA-N	1	0	488.636	3.326	1	30		JGEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1	ZINC000013804377	562994835	/nfs/dbraw/zinc/99/48/35/562994835.db2.gz	KJMANMMYZHVHJJ-UHFFFAOYSA-O	1	0	460.605	3.026	1	30		JGEFRO
C[NH+](C)CCOCCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	ZINC000014956162	563007634	/nfs/dbraw/zinc/00/76/34/563007634.db2.gz	WUAPIHAHBOEWOO-UHFFFAOYSA-N	1	0	473.965	3.203	1	30		JGEFRO
C[NH+]1CCC(Oc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	ZINC000014972106	563009876	/nfs/dbraw/zinc/00/98/76/563009876.db2.gz	AKAUMTCIIOMDTI-UHFFFAOYSA-N	1	0	450.587	3.252	1	30		JGEFRO
Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)[NH+]4CCCC4)C3=O)cc2)c2ccccc2n1	ZINC000026161512	563022778	/nfs/dbraw/zinc/02/27/78/563022778.db2.gz	FDOUDYUDNHWREP-NOZRDPDXSA-N	1	0	474.561	3.445	1	30		JGEFRO
NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1	ZINC000026383058	563026909	/nfs/dbraw/zinc/02/69/09/563026909.db2.gz	DOXXMQHNZRHZPH-RPBOFIJWSA-N	1	0	498.574	3.383	1	30		JGEFRO
C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000028367001	563062054	/nfs/dbraw/zinc/06/20/54/563062054.db2.gz	UEMJOMNRNNWRPZ-ZNATVVAESA-N	1	0	487.685	3.074	1	30		JGEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCC[NH2+]3)cc2)c2ccccc2n1	ZINC000028376204	563062681	/nfs/dbraw/zinc/06/26/81/563062681.db2.gz	MBVFAXQWLSRZPW-RUZDIDTESA-N	1	0	483.590	3.304	1	30		JGEFRO
N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1C[C@@H](O)[NH2+]Cc1cccc(Cl)c1	ZINC000028525027	563067469	/nfs/dbraw/zinc/06/74/69/563067469.db2.gz	KBXGJBLWTXGQNL-OAQYLSRUSA-N	1	0	459.884	3.095	1	30		JGEFRO
CN(/N=C/C=C/c1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1	ZINC000045186700	563174210	/nfs/dbraw/zinc/17/42/10/563174210.db2.gz	FIPGMEIIXJVZBD-RIJUETFBSA-N	1	0	493.015	3.430	1	30		JGEFRO
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314	ZINC000045300760	563185689	/nfs/dbraw/zinc/18/56/89/563185689.db2.gz	WPTDDCGSFHIWLR-QVDUQQMDSA-N	1	0	482.580	3.004	1	30		JGEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNc1ccccc1[N+](=O)[O-]	ZINC000013456508	562965224	/nfs/dbraw/zinc/96/52/24/562965224.db2.gz	FREVSXICLFEGTK-UHFFFAOYSA-N	1	0	479.585	3.478	1	30		JGEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1	ZINC000013804431	562994837	/nfs/dbraw/zinc/99/48/37/562994837.db2.gz	IVSLQVMMLQFCBJ-UHFFFAOYSA-N	1	0	454.553	3.121	1	30		JGEFRO
C[NH+](C)CCN1C(=O)c2cccc3cc(/N=C\c4cc5c(cc4[N+](=O)[O-])OCO5)cc(c32)C1=O	ZINC000028712270	563076895	/nfs/dbraw/zinc/07/68/95/563076895.db2.gz	ZLGWIWJHMVABMY-ROTLSHHCSA-N	1	0	460.446	3.385	1	30		JGEFRO
CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CCN(C(=O)c2cccc(C#N)c2)CC1	ZINC000028714195	563077549	/nfs/dbraw/zinc/07/75/49/563077549.db2.gz	DAAXIEQAOIASSE-UHFFFAOYSA-N	1	0	489.601	3.062	1	30		JGEFRO
CSc1nc2ccccc2n1Cc1ccc([C@]2([NH3+])CCN([C@H](CC(C)C)C(=O)NO)C2=O)cc1	ZINC000029038006	563090599	/nfs/dbraw/zinc/09/05/99/563090599.db2.gz	CFGDWDJLEQTCJQ-PXDATVDWSA-N	1	0	481.622	3.113	1	30		JGEFRO
N#Cc1ccc(Cn2cncc2CN(CCC[NH3+])[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1	ZINC000034014557	563111756	/nfs/dbraw/zinc/11/17/56/563111756.db2.gz	CDXIZXQBISVZMK-RUZDIDTESA-N	1	0	477.012	3.408	1	30		JGEFRO
COC(=O)C[N@@+]1(C)CCc2c(cc3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	ZINC000254153229	717170274	/nfs/dbraw/zinc/17/02/74/717170274.db2.gz	WCHRPJPCMSIHSY-MXDXTTGUSA-N	1	0	454.499	3.004	1	30		JGEFRO
O=C(c1ccccc1)c1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	ZINC000001650368	562922341	/nfs/dbraw/zinc/92/23/41/562922341.db2.gz	QYIOCQCFJBHHCB-UHFFFAOYSA-O	1	0	495.536	3.431	1	30		JGEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21	ZINC000006718140	562938185	/nfs/dbraw/zinc/93/81/85/562938185.db2.gz	ZEPKFVIFLHUZKL-LJQANCHMSA-N	1	0	493.571	3.471	1	30		JGEFRO
COc1cc(CNC(=S)NCc2ccc(I)cc2)ccc1OCC[NH3+]	ZINC000013604998	562978656	/nfs/dbraw/zinc/97/86/56/562978656.db2.gz	SAZYOKSJOIYMHA-UHFFFAOYSA-N	1	0	471.364	3.213	1	30		JGEFRO
C[NH+](C)CCOc1cc(OCC2(C)COC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	ZINC000014956203	563007639	/nfs/dbraw/zinc/00/76/39/563007639.db2.gz	YWIDDGVJRYFXOI-UHFFFAOYSA-N	1	0	460.922	3.001	1	30		JGEFRO
COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCCC#N)C(C)C)ccc1OC	ZINC000014967602	563009475	/nfs/dbraw/zinc/00/94/75/563009475.db2.gz	ZEHRVYQNWUVQCO-KAMZKSLDSA-N	1	0	491.673	3.450	1	30		JGEFRO
C[NH+]1CCN(CCC#CC(=O)Nc2cc3c(cn2)ncnc3Nc2ccc(F)c(Cl)c2)CC1	ZINC000022451877	563017028	/nfs/dbraw/zinc/01/70/28/563017028.db2.gz	VIANWBJPMVJZPN-UHFFFAOYSA-N	1	0	467.936	3.140	1	30		JGEFRO
COc1ccccc1CCNC(=[NH2+])Nc1nc2c(s1)CCOc1ccc(CNC(C)=O)cc1-2	ZINC000026973515	563038484	/nfs/dbraw/zinc/03/84/84/563038484.db2.gz	BZTJALXOPOIEMV-UHFFFAOYSA-N	1	0	465.579	3.168	1	30		JGEFRO
CC#CCNc1cccc([C@@H](O)C[NH2+][C@H](C)Cc2c[nH]c3c2cccc3OS(C)(=O)=O)c1	ZINC000028361621	563061772	/nfs/dbraw/zinc/06/17/72/563061772.db2.gz	DMKHFWAHKHDPTF-VGSWGCGISA-N	1	0	455.580	3.196	1	30		JGEFRO
Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CC[NH2+]CC3)cc2)c2ccccc2n1	ZINC000028371853	563062377	/nfs/dbraw/zinc/06/23/77/563062377.db2.gz	PVWTVPDAGBLFIJ-UHFFFAOYSA-N	1	0	483.590	3.161	1	30		JGEFRO
N#Cc1ncc2nc1OCCCCOc1ccc(OCCCC[NH+]3CCOCC3)cc1NC(=O)N2	ZINC000028826318	563082451	/nfs/dbraw/zinc/08/24/51/563082451.db2.gz	XZLVYPCOURNFHU-UHFFFAOYSA-N	1	0	482.541	3.035	1	30		JGEFRO
C=CCNC(=O)C1(N(Cc2ccncc2)C(=O)c2cccnc2)CC[NH+](Cc2ccccc2)CC1	ZINC000028953311	563087927	/nfs/dbraw/zinc/08/79/27/563087927.db2.gz	QHTOAVZPACAXFM-UHFFFAOYSA-N	1	0	469.589	3.456	1	30		JGEFRO
C[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1	ZINC000029346389	563101367	/nfs/dbraw/zinc/10/13/67/563101367.db2.gz	JWTLMJAUZBYAPO-HYBUGGRVSA-N	1	0	471.605	3.234	1	30		JGEFRO
COc1ccccc1C=C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O	ZINC000040492026	563144638	/nfs/dbraw/zinc/14/46/38/563144638.db2.gz	NCHVMDDVVOFMIE-FCBWLTFESA-N	1	0	459.542	3.228	1	30		JGEFRO
COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(CN(C)CC[NH+](C)C)cc2)c1	ZINC000045168916	563173897	/nfs/dbraw/zinc/17/38/97/563173897.db2.gz	KKMISKJNIGRBBR-RWPZCVJISA-N	1	0	458.570	3.264	1	30		JGEFRO
COc1ccc([C@@H]2CNC3=C2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CC[NH+]=C43)cc1	ZINC000045299396	563185282	/nfs/dbraw/zinc/18/52/82/563185282.db2.gz	PJKJTGKNRVURJJ-FQEVSTJZSA-N	1	0	473.554	3.225	1	30		JGEFRO
N#CNC(=NCCCNC(=O)c1ccccc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1	ZINC000013456552	562965239	/nfs/dbraw/zinc/96/52/39/562965239.db2.gz	BBSZBIAJWHWDNJ-UHFFFAOYSA-N	1	0	476.625	3.278	1	30		JGEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1	ZINC000013804422	562994830	/nfs/dbraw/zinc/99/48/30/562994830.db2.gz	LMUVOZSUCAWFDN-UHFFFAOYSA-O	1	0	453.569	3.154	1	30		JGEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1	ZINC000013863787	563003495	/nfs/dbraw/zinc/00/34/95/563003495.db2.gz	QFEIXDQUGZUYQO-FQEVSTJZSA-N	1	0	478.530	3.203	1	30		JGEFRO
C[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)NC(N)=[NH2+]	ZINC000028133086	563057401	/nfs/dbraw/zinc/05/74/01/563057401.db2.gz	CXHPPIVFAAVCOK-CYBMUJFWSA-N	1	0	466.417	3.335	1	30		JGEFRO
N#Cc1ncc2nc1OCCCCCOc1ccc(OCCCC[NH+]3CCOCC3)cc1NC(=O)N2	ZINC000028826233	563082423	/nfs/dbraw/zinc/08/24/23/563082423.db2.gz	LPVWEZFFSBFJHZ-UHFFFAOYSA-N	1	0	496.568	3.425	1	30		JGEFRO
CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC)[C@H](O)CS	ZINC000034801644	563115619	/nfs/dbraw/zinc/11/56/19/563115619.db2.gz	LXJCNSMDGYASPQ-LNRXMEIDSA-N	1	0	487.751	3.452	1	30		JGEFRO
Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1C#CC[NH3+]	ZINC000040862797	563150390	/nfs/dbraw/zinc/15/03/90/563150390.db2.gz	ZMVUCPKYWUYPIX-UHFFFAOYSA-N	1	0	487.466	3.448	1	30		JGEFRO
Cc1cc(COc2ccc(N3CC[C@@]([C@H](C)C(=O)NO)([NH+](C)C)C3=O)cc2)c2ccccc2n1	ZINC000013490354	562969260	/nfs/dbraw/zinc/96/92/60/562969260.db2.gz	VQXXXMXDXGETFY-DWXRJYCRSA-N	1	0	462.550	3.301	1	30		JGEFRO
C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	ZINC000013583096	562976014	/nfs/dbraw/zinc/97/60/14/562976014.db2.gz	RMCRLAGUXPGPNZ-PSRNMDMQSA-N	1	0	488.673	3.018	1	30		JGEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NS(=O)(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1	ZINC000013863797	563003554	/nfs/dbraw/zinc/00/35/54/563003554.db2.gz	GZIUKCKLMIGIQO-FQEVSTJZSA-N	1	0	469.588	3.055	1	30		JGEFRO
CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(C#N)cc3)s2)C1)[C@@H]1CC[N@H+](C)C1	ZINC000028461059	563064470	/nfs/dbraw/zinc/06/44/70/563064470.db2.gz	CILHEDDGPZVBOR-UXHICEINSA-N	1	0	451.596	3.189	1	30		JGEFRO
CC(=O)N1CC[NH+](CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1	ZINC000028951625	563087279	/nfs/dbraw/zinc/08/72/79/563087279.db2.gz	UZJVEEAWICHLNX-UHFFFAOYSA-N	1	0	456.550	3.238	1	30		JGEFRO
C[NH+](C)CCCNC(=O)C=CC(=O)Cc1cc2c(cn1)ncnc2Nc1cccc(Br)c1	ZINC000040392933	563138163	/nfs/dbraw/zinc/13/81/63/563138163.db2.gz	QXZZPHCKEWLNBI-BQYQJAHWSA-N	1	0	497.397	3.267	1	30		JGEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043122756	563167740	/nfs/dbraw/zinc/16/77/40/563167740.db2.gz	SXCNLVJCKODIFV-DEOSSOPVSA-N	1	0	456.493	3.309	1	30		JGEFRO
CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc([C@H](O)CCNC(N)=[NH2+])oc31)C[C@@H](C(C)(C)O)O2	ZINC000085594425	560064316	/nfs/dbraw/zinc/06/43/16/560064316.db2.gz	JYXAZLIHOOJMAV-APWZRJJASA-N	1	0	487.597	3.009	1	30	biogenic,in-vitro	JGEFRO
C[NH2+]COc1c2cc(c3c1OCCC3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626652	560069099	/nfs/dbraw/zinc/06/90/99/560069099.db2.gz	XICHJFHLBSSLJO-JOCHJYFZSA-N	1	0	479.573	3.075	1	30	biogenic,in-vitro	JGEFRO
CC[NH+](CC)CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21	ZINC000001549291	562921138	/nfs/dbraw/zinc/92/11/38/562921138.db2.gz	OPBJVFBXYFEREU-UHFFFAOYSA-N	1	0	472.010	3.332	1	30		JGEFRO
N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1ccccc1	ZINC000013456563	562965248	/nfs/dbraw/zinc/96/52/48/562965248.db2.gz	QCAYJEKBAYYGGU-UHFFFAOYSA-N	1	0	476.625	3.278	1	30		JGEFRO
COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C(=O)NO)cc1	ZINC000013520867	562970784	/nfs/dbraw/zinc/97/07/84/562970784.db2.gz	UNQHIMAGAUGZGX-VWLOTQADSA-N	1	0	492.638	3.473	1	30		JGEFRO
COc1cc(O)c(/C=N/CCCNCC[NH2+]CCC/N=C/c2cc(C)c(OC)cc2O)cc1C	ZINC000027442412	563044457	/nfs/dbraw/zinc/04/44/57/563044457.db2.gz	LQDGOZNGCCBOQM-YAGSLNJISA-N	1	0	470.614	3.229	1	30		JGEFRO
Cc1cc(Cc2ccc(C(=O)N[C@@H]3C[N@@H+](CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028821950	563080823	/nfs/dbraw/zinc/08/08/23/563080823.db2.gz	VMWZNZVYBAZMKQ-UKILVPOCSA-N	1	0	460.578	3.326	1	30		JGEFRO
NC(=[NH2+])NCCC[C@H](C(N)=O)N(Cc1cc(-c2ccccc2)on1)Cc1ccc(Br)cc1	ZINC000029551374	563106289	/nfs/dbraw/zinc/10/62/89/563106289.db2.gz	WWKJMXQSFIECMK-HXUWFJFHSA-N	1	0	499.413	3.014	1	30		JGEFRO
C[NH+](C)CC(C)(C)Cn1c2ccc(/C=C/C(=O)NO)cc2nc1[S@](=O)Cc1ccccc1	ZINC000034509492	563113773	/nfs/dbraw/zinc/11/37/73/563113773.db2.gz	LBJDOFJRYSKSBI-QQBCCEODSA-N	1	0	454.596	3.451	1	30		JGEFRO
CCOc1ccc(Cc2nc3cc(NC(N)=N[N+](=O)[O-])ccc3n2CC[NH+](CC)CC)cc1	ZINC000034875296	563117250	/nfs/dbraw/zinc/11/72/50/563117250.db2.gz	PAYMSIRNJASWBJ-UHFFFAOYSA-N	1	0	453.547	3.286	1	30		JGEFRO
COc1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@@H](O6)C2=O)cc1	ZINC000040492343	563144607	/nfs/dbraw/zinc/14/46/07/563144607.db2.gz	VZAMOSHZVIQLPK-FCBWLTFESA-N	1	0	459.542	3.228	1	30		JGEFRO
O=C1C(=Cc2cccc([N+](=O)[O-])c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000040492192	563144650	/nfs/dbraw/zinc/14/46/50/563144650.db2.gz	UIGKXADMQUPCEY-IBTVHQIVSA-N	1	0	474.513	3.127	1	30		JGEFRO
CCCc1nn(CN2CC[NH+](C)CC2)c(=S)n1N=Cc1c[nH]nc1-c1ccc(Cl)cc1	ZINC000043060125	563165644	/nfs/dbraw/zinc/16/56/44/563165644.db2.gz	HLJGXRPEOWLTCY-ZVHZXABRSA-N	1	0	459.023	3.497	1	30		JGEFRO
CCOc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+](CC)CC)cc2)C(=O)NO)cc1	ZINC000013520895	562970833	/nfs/dbraw/zinc/97/08/33/562970833.db2.gz	JQVXQUOPUHBHAD-DEOSSOPVSA-N	1	0	478.611	3.086	1	30		JGEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br	ZINC000013804350	562994816	/nfs/dbraw/zinc/99/48/16/562994816.db2.gz	CRSFUODGLVACMP-UHFFFAOYSA-O	1	0	475.388	3.307	1	30		JGEFRO
COC(=O)[C@H](CCSC)NC(=O)c1cccc(C[NH2+]Cc2cncn2Cc2ccc(C#N)cc2)c1	ZINC000026148109	563022311	/nfs/dbraw/zinc/02/23/11/563022311.db2.gz	ZREJJLKRRAAESU-DEOSSOPVSA-N	1	0	491.617	3.117	1	30		JGEFRO
C[NH+](C)CCOc1ccc(C(=O)NC(=NC(=O)c2ccccc2)Nc2ccc(C(N)=O)cc2)cc1	ZINC000027103444	563040061	/nfs/dbraw/zinc/04/00/61/563040061.db2.gz	AVUAQQNDOLBXJX-UHFFFAOYSA-N	1	0	473.533	3.339	1	30		JGEFRO
COc1ccc2c(c1)[n+](=O)c1cc(C#N)c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc1n2O	ZINC000027298400	563042281	/nfs/dbraw/zinc/04/22/81/563042281.db2.gz	LYNCLJFVZGBZCO-UHFFFAOYSA-N	1	0	473.469	3.061	1	30		JGEFRO
N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC[NH+](Cc2ccccc2)CC1	ZINC000028817676	563079832	/nfs/dbraw/zinc/07/98/32/563079832.db2.gz	NDVPXTVOHSJTOO-RUZDIDTESA-N	1	0	480.653	3.496	1	30		JGEFRO
C#C[C@H]1CCc2cccc(c2)C[C@@](C)([NH3+])COCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1	ZINC000028950017	563086948	/nfs/dbraw/zinc/08/69/48/563086948.db2.gz	ULOPSJPFKIUFAG-RPLLCQBOSA-N	1	0	497.661	3.017	1	30		JGEFRO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029130242	563097003	/nfs/dbraw/zinc/09/70/03/563097003.db2.gz	QFAVBCHJZGCQGB-UKILVPOCSA-N	1	0	476.577	3.314	1	30		JGEFRO
C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1	ZINC000029343446	563101171	/nfs/dbraw/zinc/10/11/71/563101171.db2.gz	JWTLMJAUZBYAPO-RDPSFJRHSA-N	1	0	471.605	3.234	1	30		JGEFRO
CC(=NNC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4cc(N)ccc34)cc2)cc1	ZINC000038811367	563135650	/nfs/dbraw/zinc/13/56/50/563135650.db2.gz	YOJCMEFPZGZFGG-UHFFFAOYSA-O	1	0	467.557	3.449	1	30		JGEFRO
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000040712609	563147539	/nfs/dbraw/zinc/14/75/39/563147539.db2.gz	MHPPKJPNPJCWCH-XSFLKHCWSA-N	1	0	474.513	3.127	1	30		JGEFRO
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[N@H+](C)CCc3ccccc3)nn2)O1	ZINC000040894720	563153727	/nfs/dbraw/zinc/15/37/27/563153727.db2.gz	DQLWXKIYXVPAMJ-ULDOEVFSSA-N	1	0	465.642	3.464	1	30		JGEFRO
COc1ccc2ncc(C#N)c(CCN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2c1	ZINC000045188213	563174670	/nfs/dbraw/zinc/17/46/70/563174670.db2.gz	OFXZGYSPNZTBNC-UHFFFAOYSA-N	1	0	471.561	3.243	1	30		JGEFRO
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C	ZINC000008436986	562939231	/nfs/dbraw/zinc/93/92/31/562939231.db2.gz	DZGHWPQKGWXOHD-NHLONWFASA-N	1	0	453.620	3.193	1	30	in-vitro	JGEFRO
[NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](F)C1CC1)Cc1cc(F)c(F)cc1F	ZINC000013982524	563005248	/nfs/dbraw/zinc/00/52/48/563005248.db2.gz	WDVRUZIVDQWSPW-LQAWEQHXSA-N	1	0	479.400	3.306	1	30		JGEFRO
CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C#N)cc2)ccc1O	ZINC000026834825	563036482	/nfs/dbraw/zinc/03/64/82/563036482.db2.gz	HFITYLFCKGJHCX-QPPBQGQZSA-N	1	0	451.548	3.242	1	30		JGEFRO
COC(=O)c1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@@H](O6)C2=O)cc1	ZINC000027422151	563043772	/nfs/dbraw/zinc/04/37/72/563043772.db2.gz	UFCDZUFNTREHLX-GVFLKXDKSA-N	1	0	487.552	3.006	1	30		JGEFRO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029129139	563096648	/nfs/dbraw/zinc/09/66/48/563096648.db2.gz	GIYCAHCPFIZYMQ-LADGPHEKSA-N	1	0	462.550	3.066	1	30		JGEFRO
C=C(C)C[N@@H+]1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000029130186	563096878	/nfs/dbraw/zinc/09/68/78/563096878.db2.gz	JJARNQDLIPGYKD-UKILVPOCSA-N	1	0	474.561	3.234	1	30		JGEFRO
N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1csc(-c2ccc(Cl)cc2)n1	ZINC000029215896	563098671	/nfs/dbraw/zinc/09/86/71/563098671.db2.gz	PKRPKSWQUJZITE-FQEVSTJZSA-N	1	0	470.982	3.023	1	30		JGEFRO
N#Cc1ccccc1OC[C@H](O)C[NH2+]CCNC(=O)Cc1csc(-c2ccc(Cl)cc2)n1	ZINC000029215901	563098675	/nfs/dbraw/zinc/09/86/75/563098675.db2.gz	PKRPKSWQUJZITE-HXUWFJFHSA-N	1	0	470.982	3.023	1	30		JGEFRO
C/C(=N\[NH+]=C(N)N)[C@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841526	563108608	/nfs/dbraw/zinc/10/86/08/563108608.db2.gz	AQPJMCDVXOBJBK-VOUGJAOESA-N	1	0	461.566	3.382	1	30		JGEFRO
CCC(CC)Oc1ccc2n(CC(=O)c3cc(OCCOC)cc(C(C)(C)C)c3)nc(N)[n+]2n1	ZINC000043206785	563168850	/nfs/dbraw/zinc/16/88/50/563168850.db2.gz	VNGQUWHQKYVJDP-UHFFFAOYSA-N	1	0	470.594	3.372	1	30		JGEFRO
CC[NH+]1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1	ZINC000049014773	563197245	/nfs/dbraw/zinc/19/72/45/563197245.db2.gz	HBTCPVXXBIMFAT-UHFFFAOYSA-N	1	0	455.566	3.278	1	30		JGEFRO
C[NH+](C)CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1	ZINC000013588558	562977588	/nfs/dbraw/zinc/97/75/88/562977588.db2.gz	QGTLZWXBAMZEBJ-UHFFFAOYSA-N	1	0	467.016	3.244	1	30		JGEFRO
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H]([NH2+]Cc2cccnc2)c2ccccc2)CC1	ZINC000013833337	563000367	/nfs/dbraw/zinc/00/03/67/563000367.db2.gz	PMMLUTDXOLETKM-CLJLJLNGSA-N	1	0	454.578	3.415	1	30		JGEFRO
COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(NC(=O)CC[NH+](C)C)cc2)c1	ZINC000014946195	563006753	/nfs/dbraw/zinc/00/67/53/563006753.db2.gz	GXGJBLIRLSWYQI-MZJWZYIUSA-N	1	0	458.526	3.160	1	30		JGEFRO
CC(=O)N(O)CCCCCCCC(=O)N(O)CCCCCCCC(=O)N(O)CCCCC[NH3+]	ZINC000027547102	563045748	/nfs/dbraw/zinc/04/57/48/563045748.db2.gz	DOIQEMDOOBCNCB-UHFFFAOYSA-N	1	0	474.643	3.470	1	30		JGEFRO
C[NH2+]CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC3)cc2C)c1	ZINC000028970164	563089666	/nfs/dbraw/zinc/08/96/66/563089666.db2.gz	SBUWCTGSDDXCCA-UHFFFAOYSA-N	1	0	489.638	3.053	1	30		JGEFRO
C[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1	ZINC000029346393	563101342	/nfs/dbraw/zinc/10/13/42/563101342.db2.gz	JWTLMJAUZBYAPO-YKSBVNFPSA-N	1	0	471.605	3.234	1	30		JGEFRO
COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCC1CC[NH2+]CC1	ZINC000036284570	563125168	/nfs/dbraw/zinc/12/51/68/563125168.db2.gz	OSDSDPCHMUIWBC-UHFFFAOYSA-N	1	0	491.405	3.426	1	30		JGEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043122753	563167691	/nfs/dbraw/zinc/16/76/91/563167691.db2.gz	SXCNLVJCKODIFV-XMMPIXPASA-N	1	0	456.493	3.309	1	30		JGEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000043196326	563168323	/nfs/dbraw/zinc/16/83/23/563168323.db2.gz	FWGZCGKLVODFPY-ZKZAZUJQSA-O	1	0	467.590	3.167	1	30		JGEFRO
COc1ccc([C@H]2CNC3=C2C2=[NH+]CCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1	ZINC000045287862	563184283	/nfs/dbraw/zinc/18/42/83/563184283.db2.gz	PSMRAICSHHOMFS-HXUWFJFHSA-N	1	0	473.554	3.225	1	30		JGEFRO
COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5c(cccc5C#N)[nH]4)CC3)c2c1	ZINC000045323337	563188751	/nfs/dbraw/zinc/18/87/51/563188751.db2.gz	MESSAEOJIKQZQD-DEOSSOPVSA-N	1	0	456.550	3.279	1	30		JGEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1cccs1)N1CCCCC1	ZINC000073168600	717134088	/nfs/dbraw/zinc/13/40/88/717134088.db2.gz	STBUKKKWQRDACN-CALFJGIESA-O	1	0	473.619	3.228	1	30		JGEFRO
N#CNC(=NCCNC(=O)CCc1ccccc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1	ZINC000013456602	562965222	/nfs/dbraw/zinc/96/52/22/562965222.db2.gz	LMHPBRKHYJXFRM-UHFFFAOYSA-N	1	0	490.652	3.207	1	30		JGEFRO
COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C(=O)NO)cc1	ZINC000013520872	562970818	/nfs/dbraw/zinc/97/08/18/562970818.db2.gz	UNQHIMAGAUGZGX-RUZDIDTESA-N	1	0	492.638	3.473	1	30		JGEFRO
CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNC(NS(=O)(=O)c1ccccc1)=[NH+]C	ZINC000013590030	562978175	/nfs/dbraw/zinc/97/81/75/562978175.db2.gz	NCDJDTIMAUKYBZ-JPYJTQIMSA-N	1	0	473.668	3.412	1	30		JGEFRO
N#Cc1ccccc1C1CC[NH+](CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1	ZINC000013809161	562995642	/nfs/dbraw/zinc/99/56/42/562995642.db2.gz	ZRWCHZNUZHLTHH-XMMPIXPASA-N	1	0	479.531	3.460	1	30		JGEFRO
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H]([NH2+]Cc2cccnc2)c2ccccc2)CC1	ZINC000013833339	563000363	/nfs/dbraw/zinc/00/03/63/563000363.db2.gz	PMMLUTDXOLETKM-IZZNHLLZSA-N	1	0	454.578	3.415	1	30		JGEFRO
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H]([NH2+]Cc2cccnc2)c2ccccc2)CC1	ZINC000013833340	563000388	/nfs/dbraw/zinc/00/03/88/563000388.db2.gz	PMMLUTDXOLETKM-UIOOFZCWSA-N	1	0	454.578	3.415	1	30		JGEFRO
CC(C)C(=O)Nc1cccc(N2CC[NH+](CCCCN3CC(=O)N4CCCC[C@H]4C3=O)CC2)c1	ZINC000013861508	563002511	/nfs/dbraw/zinc/00/25/11/563002511.db2.gz	XJSOIXCGCRDOFR-QHCPKHFHSA-N	1	0	469.630	3.056	1	30		JGEFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])C[C@@H](C)O1	ZINC000027527162	563045705	/nfs/dbraw/zinc/04/57/05/563045705.db2.gz	OFQGUYNGHNPPFS-KLRFSYFPSA-N	1	0	493.512	3.168	1	30		JGEFRO
Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCCCNC(N)=[NH2+])CC1	ZINC000028122943	563056912	/nfs/dbraw/zinc/05/69/12/563056912.db2.gz	CHULKTQCTHWRPL-UHFFFAOYSA-N	1	0	466.417	3.337	1	30		JGEFRO
COc1cc(OC)c(N2CCN(C)CC2)cc1C(=O)/C=C/c1ccc(N2CC[NH+](C)CC2)cc1	ZINC000028871352	563084250	/nfs/dbraw/zinc/08/42/50/563084250.db2.gz	WZTNBYPGISNIGE-JXMROGBWSA-N	1	0	464.610	3.104	1	30		JGEFRO
C=CCc1ccc(OCC(=O)NCC(C)(C)CNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1	ZINC000040466870	563144328	/nfs/dbraw/zinc/14/43/28/563144328.db2.gz	DCHOJUMINSRHNG-UHFFFAOYSA-N	1	0	457.615	3.148	1	30		JGEFRO
CC(C)(CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000040895893	563153921	/nfs/dbraw/zinc/15/39/21/563153921.db2.gz	GZBYUTVYJCEJQS-GOTSBHOMSA-N	1	0	461.541	3.031	1	30		JGEFRO
COc1ccc([C@H]2CNC3=C2C(=O)c2c4c(cn2S(=O)(=O)c2ccc(C)cc2)CC[NH+]=C43)cc1	ZINC000045299393	563185302	/nfs/dbraw/zinc/18/53/02/563185302.db2.gz	PJKJTGKNRVURJJ-HXUWFJFHSA-N	1	0	473.554	3.225	1	30		JGEFRO
COC(=O)C[N+]1(C)CCc2c(cc3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	ZINC000084670172	717135894	/nfs/dbraw/zinc/13/58/94/717135894.db2.gz	WCHRPJPCMSIHSY-FNORWQNLSA-N	1	0	454.499	3.004	1	30		JGEFRO
[NH3+][C@@H](CS)C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1	ZINC000003821289	562929301	/nfs/dbraw/zinc/92/93/01/562929301.db2.gz	UHVULAGTUOXSEX-ICSRJNTNSA-N	1	0	495.874	3.087	1	30		JGEFRO
CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1	ZINC000013804467	562994947	/nfs/dbraw/zinc/99/49/47/562994947.db2.gz	CEMPNXXKSCGMCO-UHFFFAOYSA-N	1	0	453.584	3.199	1	30		JGEFRO
[NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@@H](F)C1CC1)Cc1cc(F)c(F)cc1F	ZINC000013982519	563005305	/nfs/dbraw/zinc/00/53/05/563005305.db2.gz	WDVRUZIVDQWSPW-NVGVWMPQSA-N	1	0	479.400	3.306	1	30		JGEFRO
COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CC[NH+](C)CC4)c(C)c3)c2c1	ZINC000028706309	563075457	/nfs/dbraw/zinc/07/54/57/563075457.db2.gz	ISILMZCZQDUENR-UHFFFAOYSA-N	1	0	473.577	3.269	1	30		JGEFRO
C=CCNC(=O)C1(N(CCCn2ccnc2)C(=O)c2cccnc2)CC[NH+](Cc2ccccc2)CC1	ZINC000028953313	563087924	/nfs/dbraw/zinc/08/79/24/563087924.db2.gz	ULJWTLXNGJTPMO-UHFFFAOYSA-N	1	0	486.620	3.148	1	30		JGEFRO
CS(=O)(=O)N1CC2(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c2cc(C[NH3+])ccc21	ZINC000029126335	563095156	/nfs/dbraw/zinc/09/51/56/563095156.db2.gz	RCBLEKUKUADJOV-UHFFFAOYSA-N	1	0	489.597	3.092	1	30		JGEFRO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029130114	563096918	/nfs/dbraw/zinc/09/69/18/563096918.db2.gz	NTFMFANVPWIUGQ-UKILVPOCSA-N	1	0	474.561	3.210	1	30		JGEFRO
C[NH+](C)CC(C)(C)Cn1c2ccc(/C=C/C(=O)NO)cc2nc1[S@@](=O)Cc1ccccc1	ZINC000034509491	563113771	/nfs/dbraw/zinc/11/37/71/563113771.db2.gz	LBJDOFJRYSKSBI-BCGSOOHNSA-N	1	0	454.596	3.451	1	30		JGEFRO
C[NH+]1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc32)CC1	ZINC000013606631	562978868	/nfs/dbraw/zinc/97/88/68/562978868.db2.gz	NBZSOFCUUKJUJF-UHFFFAOYSA-N	1	0	469.589	3.191	1	30		JGEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1	ZINC000013804414	562994832	/nfs/dbraw/zinc/99/48/32/562994832.db2.gz	AKJMZBZOEQVXLJ-UHFFFAOYSA-O	1	0	489.581	3.078	1	30		JGEFRO
Cc1ccc(CS(=O)(=O)Nc2ccc(NC(=O)[C@@H]([NH3+])CS)cc2C(=O)c2ccccc2)cc1	ZINC000013863798	563003514	/nfs/dbraw/zinc/00/35/14/563003514.db2.gz	HYOVRUOWVJHFSA-NRFANRHFSA-N	1	0	483.615	3.364	1	30		JGEFRO
COc1ccc(CC(=O)Nc2ccc(NC(=O)[C@@H]([NH3+])CS)cc2C(=O)c2ccccc2)cc1	ZINC000013863789	563003570	/nfs/dbraw/zinc/00/35/70/563003570.db2.gz	DZFHIUIZHFJFJE-NRFANRHFSA-N	1	0	463.559	3.303	1	30		JGEFRO
Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)CC2	ZINC000014948957	563006973	/nfs/dbraw/zinc/00/69/73/563006973.db2.gz	UZZQTYSAGWOFHA-GFCCVEGCSA-N	1	0	452.374	3.197	1	30		JGEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCC[NH2+]3)cc2)c2ccccc2n1	ZINC000028376197	563062735	/nfs/dbraw/zinc/06/27/35/563062735.db2.gz	MBVFAXQWLSRZPW-VWLOTQADSA-N	1	0	483.590	3.304	1	30		JGEFRO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(F)c4C#N)CC3)C[N@H+](C)[C@@H]1C2	ZINC000028950392	563086978	/nfs/dbraw/zinc/08/69/78/563086978.db2.gz	MNXNPMZAXBEFRJ-UMEGOILYSA-N	1	0	462.569	3.090	1	30		JGEFRO
CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC)[C@@H](O)CS	ZINC000034801646	563115647	/nfs/dbraw/zinc/11/56/47/563115647.db2.gz	LXJCNSMDGYASPQ-LRSLUSHPSA-N	1	0	487.751	3.452	1	30		JGEFRO
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C#N)NC1	ZINC000045286290	563184056	/nfs/dbraw/zinc/18/40/56/563184056.db2.gz	ULNLDQZWKVRAMC-ASUDMDKOSA-N	1	0	498.618	3.431	1	30		JGEFRO
[NH3+][C@@H](CS)C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1	ZINC000000839382	562919251	/nfs/dbraw/zinc/91/92/51/562919251.db2.gz	UHVULAGTUOXSEX-AZUAARDMSA-N	1	0	495.874	3.087	1	30		JGEFRO
COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCN1CC[NH+](C)CC1	ZINC000022938957	563019378	/nfs/dbraw/zinc/01/93/78/563019378.db2.gz	MGKBPSFLESQQNG-UHFFFAOYSA-N	1	0	469.007	3.484	3	30		JGEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[NH2+]C3)cc2)c2ccccc2n1	ZINC000028373053	563062496	/nfs/dbraw/zinc/06/24/96/563062496.db2.gz	ZYBZWGUZKUJPEX-VWLOTQADSA-N	1	0	483.590	3.161	1	30		JGEFRO
N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCC[NH+]3CCOCC3)cc1NC(=O)N2	ZINC000028826103	563082351	/nfs/dbraw/zinc/08/23/51/563082351.db2.gz	JJLKNXAGGRUTCQ-IWQZZHSRSA-N	1	0	494.552	3.201	1	30		JGEFRO
COc1cccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@@H](O6)C2=O)c1	ZINC000040492201	563144603	/nfs/dbraw/zinc/14/46/03/563144603.db2.gz	QZWCPFULJFGPRT-PLPNIZNOSA-N	1	0	459.542	3.228	1	30		JGEFRO
C#CC[N@H+](CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4	ZINC000040943618	563159129	/nfs/dbraw/zinc/15/91/29/563159129.db2.gz	ISJINKDMRWQIDV-UHFFFAOYSA-N	1	0	459.502	3.404	1	30		JGEFRO
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CC[NH+](C)CC1	ZINC000049112784	563202522	/nfs/dbraw/zinc/20/25/22/563202522.db2.gz	UOLWAWYOIVYEAT-IWIPYMOSSA-N	1	0	463.534	3.233	1	30		JGEFRO
COC(=O)C[N@+]1(C)CCc2c(cc3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	ZINC000254153232	717170256	/nfs/dbraw/zinc/17/02/56/717170256.db2.gz	WCHRPJPCMSIHSY-UJWGQFCKSA-N	1	0	454.499	3.004	1	30		JGEFRO
CNC(=[NH2+])N[C@@H]1CCCC[C@@]12C#CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2	ZINC000085628260	291496069	/nfs/dbraw/zinc/49/60/69/291496069.db2.gz	FGRVLZDAHHYCDB-JNBPYHGNSA-N	1	0	485.625	3.102	1	30	biogenic,in-vitro	JGEFRO
CC1(C)O[C@@]23CC[C@@H]1[C@@]([NH3+])(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H](CO)C[C@@H]3C1	ZINC000085543100	560071109	/nfs/dbraw/zinc/07/11/09/560071109.db2.gz	INPZKPAZTOVFDV-LQORSPPMSA-N	1	0	453.623	3.173	1	30	biogenic,in-vitro	JGEFRO
CCOc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+](CC)CC)cc2)C(=O)NO)cc1	ZINC000013520899	562970840	/nfs/dbraw/zinc/97/08/40/562970840.db2.gz	JQVXQUOPUHBHAD-XMMPIXPASA-N	1	0	478.611	3.086	1	30		JGEFRO
CONC(=O)c1ccc(C)c(Nc2nc(N3CCC[N@H+](C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1	ZINC000013674000	562982937	/nfs/dbraw/zinc/98/29/37/562982937.db2.gz	UONISFJXHMSTQN-UHFFFAOYSA-N	1	0	494.644	3.316	1	30		JGEFRO
C[NH+](C)[C@@H]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1	ZINC000013676366	562983332	/nfs/dbraw/zinc/98/33/32/562983332.db2.gz	NGUWYVGAPPAHPK-HXUWFJFHSA-N	1	0	480.638	3.023	1	30		JGEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1	ZINC000013804443	562994848	/nfs/dbraw/zinc/99/48/48/562994848.db2.gz	QOPZRTKUPLJDOO-UHFFFAOYSA-N	1	0	498.606	3.137	1	30		JGEFRO
N#CC1(c2ccc(F)cc2)CC[NH+](CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1	ZINC000013809190	562995638	/nfs/dbraw/zinc/99/56/38/562995638.db2.gz	YVYVBMJSGUJZBA-HSZRJFAPSA-N	1	0	497.521	3.405	1	30		JGEFRO
CC(C)C(=O)Nc1cccc(N2CC[NH+](CCCCN3CC(=O)N4CCCC[C@@H]4C3=O)CC2)c1	ZINC000013861507	563002454	/nfs/dbraw/zinc/00/24/54/563002454.db2.gz	XJSOIXCGCRDOFR-HSZRJFAPSA-N	1	0	469.630	3.056	1	30		JGEFRO
N#Cc1ccc(Cn2cncc2CN(CCC[NH3+])[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1	ZINC000013863885	563003664	/nfs/dbraw/zinc/00/36/64/563003664.db2.gz	CDXIZXQBISVZMK-VWLOTQADSA-N	1	0	477.012	3.408	1	30		JGEFRO
Cn1nc(C(F)(F)C(F)(F)F)c2c1CCN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)C2	ZINC000014948954	563006945	/nfs/dbraw/zinc/00/69/45/563006945.db2.gz	LLHCCPGFNMJEGP-GFCCVEGCSA-N	1	0	452.374	3.197	1	30		JGEFRO
COc1cc(C)c(/C=N/CCCNCC[NH2+]CCC/N=C/c2c(C)cc(OC)cc2O)c(O)c1	ZINC000027437369	563044280	/nfs/dbraw/zinc/04/42/80/563044280.db2.gz	RXKULBBYEJGJRM-YAGSLNJISA-N	1	0	470.614	3.229	1	30		JGEFRO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[NH2+]C3)cc2)c2ccccc2n1	ZINC000028373046	563062482	/nfs/dbraw/zinc/06/24/82/563062482.db2.gz	ZYBZWGUZKUJPEX-RUZDIDTESA-N	1	0	483.590	3.161	1	30		JGEFRO
CCc1c(C(=O)N2CCc3cc4ccnc(N5CC[NH2+]CC5)c4cc32)cnn1-c1ccc(C#N)cc1	ZINC000028526102	563067817	/nfs/dbraw/zinc/06/78/17/563067817.db2.gz	BMCUOUFSLYKUKP-UHFFFAOYSA-N	1	0	477.572	3.467	1	30		JGEFRO
N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CC[NH+](C5CCC5)CC4)cc3)C(=O)C2)cc1	ZINC000028870366	563084134	/nfs/dbraw/zinc/08/41/34/563084134.db2.gz	IFFOAHBQMKKYRJ-UHFFFAOYSA-N	1	0	458.562	3.443	1	30		JGEFRO
C=CCC[N@@H+]1CC[C@@H](N2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)C2=O)C1	ZINC000029221215	563098840	/nfs/dbraw/zinc/09/88/40/563098840.db2.gz	FQCMVPNEBBMUQB-RRBBIIPZSA-N	1	0	498.583	3.232	1	30		JGEFRO
C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1	ZINC000029343442	563101215	/nfs/dbraw/zinc/10/12/15/563101215.db2.gz	JWTLMJAUZBYAPO-GBXCKJPGSA-N	1	0	471.605	3.234	1	30		JGEFRO
CC(=NNC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2N)cc1	ZINC000038174048	563133031	/nfs/dbraw/zinc/13/30/31/563133031.db2.gz	YUZSEEHYZITWSG-UHFFFAOYSA-O	1	0	482.572	3.032	1	30		JGEFRO
COc1ccc([C@@H]2CNC3=C2C2=[NH+]CCc4cn(S(=O)(=O)c5ccc(C)cc5)c(c42)C3=O)cc1	ZINC000045287859	563184287	/nfs/dbraw/zinc/18/42/87/563184287.db2.gz	PSMRAICSHHOMFS-FQEVSTJZSA-N	1	0	473.554	3.225	1	30		JGEFRO
CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)C4(CNC(N)=[NH2+])CCCC4)cc(=O)c3c2OC2CCCC2)O1	ZINC000085594445	291493604	/nfs/dbraw/zinc/49/36/04/291493604.db2.gz	HOBZSQKECZPOBW-URXFXBBRSA-N	1	0	499.608	3.056	1	30	biogenic,in-vitro	JGEFRO
CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2cnn(CC3=Nc4ccccc4Oc4ccccc43)c(=O)c21	ZINC000006718145	562938170	/nfs/dbraw/zinc/93/81/70/562938170.db2.gz	ZEPKFVIFLHUZKL-IBGZPJMESA-N	1	0	493.571	3.471	1	30		JGEFRO
COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)C(=O)NO)cc1	ZINC000013520857	562970798	/nfs/dbraw/zinc/97/07/98/562970798.db2.gz	VKCIBOBTIOCYLR-VWLOTQADSA-N	1	0	490.622	3.231	1	30		JGEFRO
COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c(C[NH+](C)C)c(C)[nH]c4C(=O)C=C35)[nH]c2c(OC)c1OC	ZINC000026817959	563035544	/nfs/dbraw/zinc/03/55/44/563035544.db2.gz	FXNMOIGDSCWVLF-RXAIFQJESA-N	1	0	490.560	3.386	1	30		JGEFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@@H](C)O1	ZINC000027527160	563045672	/nfs/dbraw/zinc/04/56/72/563045672.db2.gz	OFQGUYNGHNPPFS-AUENNLLBSA-N	1	0	493.512	3.168	1	30		JGEFRO
CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CCN(Cc2cccc(C#N)c2)CC1	ZINC000028714190	563077543	/nfs/dbraw/zinc/07/75/43/563077543.db2.gz	ZHNIAMXHSGWPMU-UHFFFAOYSA-N	1	0	475.618	3.422	1	30		JGEFRO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@H]([NH+](C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029129472	563096825	/nfs/dbraw/zinc/09/68/25/563096825.db2.gz	LSEJNPTVWWYHHK-NGYIFUPDSA-N	1	0	462.550	3.066	1	30		JGEFRO
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](C)CC3)cc2)c2ccccc2n1	ZINC000036351983	563127161	/nfs/dbraw/zinc/12/71/61/563127161.db2.gz	YVFLHFYMDLEMFY-UHFFFAOYSA-N	1	0	462.550	3.212	1	30		JGEFRO
O=C1Nc2c(cccc2Br)C1C1=Nc2ccccc2C1=NOCCN1CC[NH2+]CC1	ZINC000038143430	563131630	/nfs/dbraw/zinc/13/16/30/563131630.db2.gz	GKPYOIONIPTTMQ-NHFJDJAPSA-N	1	0	468.355	3.396	1	30		JGEFRO
CC(=NNC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2)cc1	ZINC000038811365	563135620	/nfs/dbraw/zinc/13/56/20/563135620.db2.gz	BKTSGBCGIGTNOC-UHFFFAOYSA-O	1	0	467.557	3.449	1	30		JGEFRO
C[N@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1	ZINC000040422942	563142096	/nfs/dbraw/zinc/14/20/96/563142096.db2.gz	KJXHELNXUCUFTC-UHFFFAOYSA-N	1	0	458.566	3.800	1	30		JGEFRO
C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccc(Cl)cc1)C=CC(=O)[C@@H]3O5	ZINC000040762536	563147806	/nfs/dbraw/zinc/14/78/06/563147806.db2.gz	WWQXWJAQVHUPMG-IAYRCESESA-N	1	0	462.933	3.012	1	30		JGEFRO
Oc1ccc(CCNc2nc(N=NC=CCc3ccc(Cl)cc3)nc(N3CC[NH2+]CC3)n2)cc1	ZINC000045301994	563186049	/nfs/dbraw/zinc/18/60/49/563186049.db2.gz	SKXMYOHMWRWBDD-PENWAIJPSA-N	1	0	478.988	3.406	1	30		JGEFRO
Cc1cc(C)c2c([nH][nH]c2=NN=C(C#N)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)[nH+]1	ZINC000049112076	563202360	/nfs/dbraw/zinc/20/23/60/563202360.db2.gz	QWIIIOXHJNOYBO-CEUNXORHSA-N	1	0	463.457	3.280	1	30		JGEFRO
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc1	ZINC000058602772	563208394	/nfs/dbraw/zinc/20/83/94/563208394.db2.gz	YJFFCVFRQOXTKL-KYJCGIAXSA-N	1	0	497.613	3.039	1	30		JGEFRO
COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)C(=O)NO)cc1	ZINC000013520862	562970816	/nfs/dbraw/zinc/97/08/16/562970816.db2.gz	VKCIBOBTIOCYLR-RUZDIDTESA-N	1	0	490.622	3.231	1	30		JGEFRO
N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CC[NH2+]CC4)n3)cc2)CCCCC1	ZINC000013676379	562983340	/nfs/dbraw/zinc/98/33/40/562983340.db2.gz	RIWBIUXHGXVNEZ-UHFFFAOYSA-N	1	0	467.595	3.013	1	30		JGEFRO
C[NH+](C)[C@H]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1	ZINC000013676368	562983361	/nfs/dbraw/zinc/98/33/61/562983361.db2.gz	NGUWYVGAPPAHPK-FQEVSTJZSA-N	1	0	480.638	3.023	1	30		JGEFRO
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H]([NH2+]Cc2cccnc2)c2ccccc2)CC1	ZINC000013833338	563000381	/nfs/dbraw/zinc/00/03/81/563000381.db2.gz	PMMLUTDXOLETKM-FTJBHMTQSA-N	1	0	454.578	3.415	1	30		JGEFRO
N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1C[C@H](O)[NH2+]Cc1cccc(Cl)c1	ZINC000028525026	563067491	/nfs/dbraw/zinc/06/74/91/563067491.db2.gz	KBXGJBLWTXGQNL-NRFANRHFSA-N	1	0	459.884	3.095	1	30		JGEFRO
CC(=NNC(=N)N)c1ccc(C(=O)Nc2ccc(Nc3cc[n+](C)c4cc(N)ccc34)cc2)cc1	ZINC000038174357	563133033	/nfs/dbraw/zinc/13/30/33/563133033.db2.gz	BESIRWXDBOAGHC-UHFFFAOYSA-O	1	0	467.557	3.449	1	30		JGEFRO
Cc1cc(COc2ccc([C@]3([NH3+])CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1	ZINC000053178284	563205139	/nfs/dbraw/zinc/20/51/39/563205139.db2.gz	QVNZBDLTUKCPGJ-SHQCIBLASA-N	1	0	476.577	3.429	1	30	in-vitro	JGEFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])C[C@H](C)O1	ZINC000058513069	563206843	/nfs/dbraw/zinc/20/68/43/563206843.db2.gz	OFQGUYNGHNPPFS-DJKNZSDWSA-N	1	0	493.512	3.168	1	30		JGEFRO