smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCOCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000101505023	717145202	/nfs/dbraw/zinc/14/52/02/717145202.db2.gz	WXFHYLPDYNKHIU-KICSVEGRSA-N	1	0	433.616	4.937	1	30		IJEFRO
COc1cc(/C(C)=N\O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1	ZINC000013740866	563003237	/nfs/dbraw/zinc/00/32/37/563003237.db2.gz	FPUDFDKQGXUBJA-QQXSKIMKSA-N	1	0	441.503	4.822	1	30		IJEFRO
CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2ccc(N(C)C)cc2)CC1)c1ccccc1	ZINC000022927325	563026052	/nfs/dbraw/zinc/02/60/52/563026052.db2.gz	CUPFRRIDERXFMW-MUUNZHRXSA-N	1	0	448.655	4.647	1	30		IJEFRO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C	ZINC000027716735	563045739	/nfs/dbraw/zinc/04/57/39/563045739.db2.gz	ZAQXRMIJMOHAKE-SWYRRKHMSA-N	1	0	435.612	4.544	1	30		IJEFRO
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[NH2+]CCc2ccc(OC)c(OC)c2)c1	ZINC000027732095	563046211	/nfs/dbraw/zinc/04/62/11/563046211.db2.gz	UHJMQXWPGNBRQY-OAQYLSRUSA-N	1	0	429.560	4.876	1	30		IJEFRO
CC(C)[NH2+]CCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C#N)c1=O	ZINC000029207054	563076392	/nfs/dbraw/zinc/07/63/92/563076392.db2.gz	HFLIJOVEVCBVMW-UHFFFAOYSA-N	1	0	427.335	4.754	1	30		IJEFRO
Cc1ccc(/C(=N/O)N2CC[C@@H]([NH+](C)C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1	ZINC000072184922	563167866	/nfs/dbraw/zinc/16/78/66/563167866.db2.gz	OWYSKOJAMBVKEY-OCNHCADASA-N	1	0	430.508	4.853	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)[NH+]=C1NCc1cccc(C(F)(F)F)c1	ZINC000036381731	563093850	/nfs/dbraw/zinc/09/38/50/563093850.db2.gz	HTWXSWFRJBHKST-FQEVSTJZSA-N	1	0	449.448	4.814	1	30		IJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)C[NH2+]C2CCCCC2)c(OC)c1	ZINC000044281183	563121807	/nfs/dbraw/zinc/12/18/07/563121807.db2.gz	NUVVKQGLRPVPMX-QHCPKHFHSA-N	1	0	448.648	4.724	1	30		IJEFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC	ZINC000028460021	717115634	/nfs/dbraw/zinc/11/56/34/717115634.db2.gz	MWKUYSVHHMBCJK-ZRTDVJLTSA-N	1	0	448.605	4.690	1	30		IJEFRO
C=CCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1	ZINC000028760756	563063632	/nfs/dbraw/zinc/06/36/32/563063632.db2.gz	JWXIJYKFLUFGMX-MHZLTWQESA-N	1	0	431.624	4.842	1	30		IJEFRO
N#Cc1cccc(C2([NH+]3CCC4(CC3)C(=O)NC[C@@H]4c3ccc(F)cc3)CCCCC2)c1	ZINC000040566935	563104952	/nfs/dbraw/zinc/10/49/52/563104952.db2.gz	LFLDNVRJTVJSAC-XMMPIXPASA-N	1	0	431.555	4.853	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccs2)[NH+]=C1NCc1cccc(C(F)(F)F)c1	ZINC000066139493	563159622	/nfs/dbraw/zinc/15/96/22/563159622.db2.gz	FSGJJJARBVRJJF-GOSISDBHSA-N	1	0	437.487	4.736	1	30		IJEFRO
CCCCCCCOc1c(OC)ccc2c1[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000073273672	563171474	/nfs/dbraw/zinc/17/14/74/563171474.db2.gz	RYXKWHYRRBTYQN-BVFVYWQFSA-N	1	0	427.585	4.662	1	30		IJEFRO
COCCOCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000101505021	717145127	/nfs/dbraw/zinc/14/51/27/717145127.db2.gz	WXFHYLPDYNKHIU-RBWDTIELSA-N	1	0	433.616	4.937	1	30		IJEFRO
C=C[C@@H]1C[N@+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253655823	717167144	/nfs/dbraw/zinc/16/71/44/717167144.db2.gz	LUTQRSGQMUCMGK-GMVVZGDBSA-N	1	0	443.567	4.571	1	30		IJEFRO
CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2ccc(F)c(F)c2)CC1)c1ccccc1	ZINC000022927338	563026096	/nfs/dbraw/zinc/02/60/96/563026096.db2.gz	MFHNSXDMBBUBGG-AREMUKBSSA-N	1	0	441.566	4.859	1	30		IJEFRO
COc1ccccc1[C@H]1Cc2[n-]c3ccc(Cl)cc3c(=O)c2C(=[NH+]CCC[NH+](C)C)C1	ZINC000027085085	563039213	/nfs/dbraw/zinc/03/92/13/563039213.db2.gz	PBIKZZFNSDZGSB-QQHVZJSHSA-N	1	0	437.971	4.661	1	30		IJEFRO
C=CC[NH2+]C[C@H](O)COc1ccc2c(c1)oc(-c1ccccc1)c(-c1ccccc1)c2=O	ZINC000027879888	563047770	/nfs/dbraw/zinc/04/77/70/563047770.db2.gz	SYFMSNDRPFNALO-NRFANRHFSA-N	1	0	427.500	4.642	1	30		IJEFRO
C[NH+]1CCC(CNC(=O)Nc2cccc(C#N)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1	ZINC000028112631	563050943	/nfs/dbraw/zinc/05/09/43/563050943.db2.gz	YQTALQCXVJVNGF-UHFFFAOYSA-N	1	0	449.558	4.882	1	30		IJEFRO
C=CCOC[C@@H](O)C[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	ZINC000028528661	563057271	/nfs/dbraw/zinc/05/72/71/563057271.db2.gz	PWEWHYBYAIEGEP-QHCPKHFHSA-N	1	0	435.543	4.626	1	30		IJEFRO
Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@@H](c2ccc(F)cc2)C(C)C)CC1	ZINC000029392871	563079058	/nfs/dbraw/zinc/07/90/58/563079058.db2.gz	UNUWGGCGYVIFOC-RUZDIDTESA-N	1	0	435.587	4.937	1	30		IJEFRO
C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1	ZINC000045289847	563128726	/nfs/dbraw/zinc/12/87/26/563128726.db2.gz	OPRKPOIDUCMTHC-QJIOVAHFSA-N	1	0	447.391	4.980	1	30		IJEFRO
N#Cc1ccccc1OCCC[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	ZINC000095564625	563183159	/nfs/dbraw/zinc/18/31/59/563183159.db2.gz	BRMSPSQDTUIWSS-UHFFFAOYSA-N	1	0	426.560	4.975	3	30		IJEFRO
CCCCCCCCCCCCCC[C@H]([NH3+])CN(CC(=O)OCC)CC(=O)OCC	ZINC000043815805	563121376	/nfs/dbraw/zinc/12/13/76/563121376.db2.gz	KSAXWNKSXQDQKL-QFIPXVFZSA-N	1	0	428.658	4.833	1	30		IJEFRO
C=C(C)[C@H]1CC=C(C[N@@H+]2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)CC1	ZINC000045210833	563125294	/nfs/dbraw/zinc/12/52/94/563125294.db2.gz	ZBXLGYOKYOJGEL-URXFXBBRSA-N	1	0	446.595	4.975	1	30		IJEFRO
N#Cc1cnc(N2CCC([NH2+][C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)s1	ZINC000072185727	563168081	/nfs/dbraw/zinc/16/80/81/563168081.db2.gz	UCVSFUDZGLPCAO-FQEVSTJZSA-N	1	0	427.936	4.550	1	30		IJEFRO
C=C[C@@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000169351857	717156134	/nfs/dbraw/zinc/15/61/34/717156134.db2.gz	LUTQRSGQMUCMGK-KJYPQLKOSA-N	1	0	443.567	4.571	1	30		IJEFRO
C[C@H](Nc1cc(Nc2nccc(-c3ccc(C(=O)NO)cc3)n2)cc[nH+]1)c1ccccc1	ZINC000029126483	563074657	/nfs/dbraw/zinc/07/46/57/563074657.db2.gz	DOZYZCNUPNPALS-INIZCTEOSA-N	1	0	426.480	4.574	1	30		IJEFRO
N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)cc1	ZINC000034753268	563087049	/nfs/dbraw/zinc/08/70/49/563087049.db2.gz	JQHSODWZKVGCLV-UHFFFAOYSA-N	1	0	440.482	4.735	1	30		IJEFRO
C=CC[NH+]=C1N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1	ZINC000036381693	563093866	/nfs/dbraw/zinc/09/38/66/563093866.db2.gz	CNQJFPNEYPZGIK-NRFANRHFSA-N	1	0	443.469	4.841	1	30		IJEFRO
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCSC	ZINC000043327998	563120068	/nfs/dbraw/zinc/12/00/68/563120068.db2.gz	ICFLJHGXRDQSAM-YADHBBJMSA-N	1	0	441.726	4.875	1	30		IJEFRO
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c3c(N)ncc4C#CC[NH3+])cc2)c1	ZINC000063298198	563152297	/nfs/dbraw/zinc/15/22/97/563152297.db2.gz	SFPWNTQWFFNJIH-UHFFFAOYSA-N	1	0	427.533	4.808	1	30		IJEFRO
Cc1ccc2cc(CN(CCc3ccccc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1	ZINC000006409585	562946698	/nfs/dbraw/zinc/94/66/98/562946698.db2.gz	FRHCDROZIJWWRG-UHFFFAOYSA-N	1	0	436.625	4.531	3	30		IJEFRO
C=CC[N@@H+](CCCCc1ccccc1)CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O	ZINC000026403007	563031914	/nfs/dbraw/zinc/03/19/14/563031914.db2.gz	HODWVCDWQNMTAI-UHFFFAOYSA-N	1	0	448.607	4.960	1	30		IJEFRO
C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000026746835	563036407	/nfs/dbraw/zinc/03/64/07/563036407.db2.gz	XQTZSVYIDWTVDS-SWYRRKHMSA-N	1	0	449.639	4.894	1	30		IJEFRO
N#Cc1cccc(C2([NH+]3CCC4(CC3)C(=O)NC[C@H]4c3ccc(F)cc3)CCCCC2)c1	ZINC000040566934	563104954	/nfs/dbraw/zinc/10/49/54/563104954.db2.gz	LFLDNVRJTVJSAC-DEOSSOPVSA-N	1	0	431.555	4.853	1	30		IJEFRO
C[NH2+][C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000040954743	563114485	/nfs/dbraw/zinc/11/44/85/563114485.db2.gz	CLUQFEVBBPGSGA-FXLGMTMQSA-N	1	0	426.645	4.803	1	30		IJEFRO
CCCCCCCCNC(=O)O[C@H]1C=C[C@@]23CC[N@@H+](C)Cc4ccc(OC)c(c42)O[C@H]3C1	ZINC000043411908	563120288	/nfs/dbraw/zinc/12/02/88/563120288.db2.gz	PEYTZFQXZOBUFQ-YBXDKENTSA-N	1	0	442.600	4.945	1	30		IJEFRO
Cc1cccc(C(=O)Nc2ccnc(N3CCC([N@H+](C)Cc4cccc(C#N)c4)CC3)c2)c1	ZINC000045338341	563131765	/nfs/dbraw/zinc/13/17/65/563131765.db2.gz	JBAGXWFIUXGVTL-UHFFFAOYSA-N	1	0	439.563	4.615	1	30		IJEFRO
N#Cc1c(NCc2ccccc2)c(Cl)c2nc(N)[nH+]c(N)c2c1NCc1ccccc1	ZINC000058538163	563144099	/nfs/dbraw/zinc/14/40/99/563144099.db2.gz	ZBFUZIQSVJPPRR-UHFFFAOYSA-N	1	0	429.915	4.543	1	30		IJEFRO
C/C(=[NH+]\OCCN1CCOCC1)c1ccc(Nc2c3ccoc3nc3ccccc32)cc1	ZINC000072109354	563163262	/nfs/dbraw/zinc/16/32/62/563163262.db2.gz	RUZHEYRBUAIDKO-MTDXEUNCSA-N	1	0	430.508	4.797	1	30		IJEFRO
O/N=C(/c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CC[NH+](C2CCCC2)CC1	ZINC000072180807	563166967	/nfs/dbraw/zinc/16/69/67/563166967.db2.gz	NZYCSFNASXBDKQ-OOAXWGSJSA-N	1	0	434.462	4.589	1	30		IJEFRO
N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cc4ccccc4[nH]3)CC1)CC2	ZINC000026574156	563033531	/nfs/dbraw/zinc/03/35/31/563033531.db2.gz	MBVUGYVCCHAKHM-UHFFFAOYSA-N	1	0	440.591	4.819	1	30		IJEFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@H](O)[C@H]1CCCN1Cc1ccccc1C#N	ZINC000028564713	563057846	/nfs/dbraw/zinc/05/78/46/563057846.db2.gz	IFLUFFSBJVKYGR-SXOMAYOGSA-N	1	0	427.592	4.648	1	30		IJEFRO
N#Cc1cccc(-c2ccc(C[NH+]3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1	ZINC000028704561	563061844	/nfs/dbraw/zinc/06/18/44/563061844.db2.gz	CPHIGNAWKKTAEQ-UHFFFAOYSA-N	1	0	436.515	4.521	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)[NH+]=C1NCc1cccc(C(F)(F)F)c1	ZINC000036381735	563093821	/nfs/dbraw/zinc/09/38/21/563093821.db2.gz	JZHWLILSOBXDOP-FQEVSTJZSA-N	1	0	431.458	4.675	1	30		IJEFRO
COc1cc2nc(NCCc3ccccc3)nc(NCc3ccc(C#N)cc3)c2cc1OC	ZINC000045229752	563125983	/nfs/dbraw/zinc/12/59/83/563125983.db2.gz	UFQPWOMNUHDMFK-UHFFFAOYSA-N	1	0	439.519	4.785	1	30		IJEFRO
N#Cc1c(N)nc(NCCC2CC[NH+](Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1	ZINC000084742321	563179303	/nfs/dbraw/zinc/17/93/03/563179303.db2.gz	XDYVKYBTRLGBBU-UHFFFAOYSA-N	1	0	436.563	4.788	1	30		IJEFRO
O=C(/C=C/c1ccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1)NO	ZINC000013528217	562991862	/nfs/dbraw/zinc/99/18/62/562991862.db2.gz	CHHFJCFJKQFDSM-CCEZHUSRSA-N	1	0	425.532	4.931	1	30		IJEFRO
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[NH2+]CCc2ccc(OC)c(OC)c2)c1	ZINC000027732101	563046182	/nfs/dbraw/zinc/04/61/82/563046182.db2.gz	UHJMQXWPGNBRQY-NRFANRHFSA-N	1	0	429.560	4.876	1	30		IJEFRO
C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1	ZINC000045289841	563128768	/nfs/dbraw/zinc/12/87/68/563128768.db2.gz	OPRKPOIDUCMTHC-YASQQSCSSA-N	1	0	447.391	4.980	1	30		IJEFRO
Cc1cc(N[C@H](CCCC[NH2+]Cc2ccc(C(F)(F)F)cc2)C(=O)NO)cc(C)c1F	ZINC000064527029	563154479	/nfs/dbraw/zinc/15/44/79/563154479.db2.gz	BTIWHGODFARUMB-LJQANCHMSA-N	1	0	441.469	4.707	1	30		IJEFRO
CCOc1ccccc1C=CC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1	ZINC000064251949	521447237	/nfs/dbraw/zinc/44/72/37/521447237.db2.gz	HJFOMMLRGYCWDM-XFXZXTDPSA-N	1	0	430.552	4.995	1	30		IJEFRO
O=C(/C=C/c1ccc(C[NH2+]CCc2c[nH]c3ccc(OCc4ccccc4)cc23)cc1)NO	ZINC000013528116	562991878	/nfs/dbraw/zinc/99/18/78/562991878.db2.gz	XEWAXQQWHKCUTB-JLHYYAGUSA-N	1	0	441.531	4.598	1	30		IJEFRO
C[NH+](C)CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1	ZINC000013821753	563010149	/nfs/dbraw/zinc/01/01/49/563010149.db2.gz	UKXUQKCMNZXJKM-UHFFFAOYSA-N	1	0	425.619	4.940	1	30		IJEFRO
CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C#N)cc3c2C1	ZINC000013832106	563011298	/nfs/dbraw/zinc/01/12/98/563011298.db2.gz	KVMRAZYLDHPBOZ-NRFANRHFSA-N	1	0	448.611	4.564	1	30		IJEFRO
COc1ccc(OCCN2CC[NH+](CCC[C@](C#N)(c3ccccc3)C(C)C)CC2)cc1	ZINC000022927331	563026016	/nfs/dbraw/zinc/02/60/16/563026016.db2.gz	RSOOGBMIZJEJRB-HHHXNRCGSA-N	1	0	435.612	4.589	1	30		IJEFRO
C=CC[N@@H+](CCCc1ccccc1)CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O	ZINC000026394725	563031742	/nfs/dbraw/zinc/03/17/42/563031742.db2.gz	LZRUMERMCSUQOG-UHFFFAOYSA-N	1	0	434.580	4.570	1	30		IJEFRO
C=CCN(C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)C1CCCCC1	ZINC000027554322	563043622	/nfs/dbraw/zinc/04/36/22/563043622.db2.gz	VUVHXYJRHMPMHO-HXUWFJFHSA-N	1	0	433.036	4.693	1	30		IJEFRO
C=CCN(C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)C1CCCCC1	ZINC000027554320	563043638	/nfs/dbraw/zinc/04/36/38/563043638.db2.gz	VUVHXYJRHMPMHO-FQEVSTJZSA-N	1	0	433.036	4.693	1	30		IJEFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1ccccc1C#N	ZINC000028564724	563057842	/nfs/dbraw/zinc/05/78/42/563057842.db2.gz	IFLUFFSBJVKYGR-KAYWLYCHSA-N	1	0	427.592	4.648	1	30		IJEFRO
C#Cc1ccc(C(=O)NCCCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc1	ZINC000028869029	563067408	/nfs/dbraw/zinc/06/74/08/563067408.db2.gz	VMOFYGZGNSIHPR-UHFFFAOYSA-N	1	0	444.406	4.697	1	30		IJEFRO
C=CCN1C[C@@H]2[C@@H](c3ccccc3)CC[C@H]1C[N@H+]2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123503	563074041	/nfs/dbraw/zinc/07/40/41/563074041.db2.gz	NHSCFHJJYJIBGA-OYUWMTPXSA-N	1	0	431.624	4.787	1	30		IJEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823475	717115911	/nfs/dbraw/zinc/11/59/11/717115911.db2.gz	LUTQRSGQMUCMGK-XORXTTGCSA-N	1	0	443.567	4.571	1	30		IJEFRO
COc1cc2cc(C(=O)[C@H]3CCC[N@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC	ZINC000261139891	717178988	/nfs/dbraw/zinc/17/89/88/717178988.db2.gz	MWKUYSVHHMBCJK-LMKMVOKYSA-N	1	0	448.605	4.690	1	30		IJEFRO
COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[NH2+]CCc2cc(OC)cc(OC)c2)c1	ZINC000027722384	563045838	/nfs/dbraw/zinc/04/58/38/563045838.db2.gz	WPSYODSLCGCWDB-OAQYLSRUSA-N	1	0	429.560	4.876	1	30		IJEFRO
Cc1cccc(C(=O)Nc2ccnc(N3CCC([N@H+](C)Cc4ccc(C#N)cc4)CC3)c2)c1	ZINC000045193199	563123931	/nfs/dbraw/zinc/12/39/31/563123931.db2.gz	BWVWRXARHRZKEI-UHFFFAOYSA-N	1	0	439.563	4.615	1	30		IJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cccc(C[NH+]2CCN(C)CC2)c1	ZINC000045316296	563129902	/nfs/dbraw/zinc/12/99/02/563129902.db2.gz	AJWYNSXOWAWFRT-UHFFFAOYSA-N	1	0	436.563	4.901	1	30		IJEFRO
N#Cc1cccc(NC(=O)c2cc(N3CCC([NH+]4CCCC4)CC3)cc(C(F)(F)F)c2)c1	ZINC000049032950	563135978	/nfs/dbraw/zinc/13/59/78/563135978.db2.gz	NHMFVDAHDXVRSK-UHFFFAOYSA-N	1	0	442.485	4.894	1	30		IJEFRO
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)[N@@H+]3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	ZINC000095874445	563194761	/nfs/dbraw/zinc/19/47/61/563194761.db2.gz	JJXWNDWNGUIKBW-KWXIBIRDSA-N	1	0	445.607	4.541	1	30		IJEFRO
COc1cc2cc(C(=O)[C@H]3CCC[N@@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC	ZINC000261139889	717179289	/nfs/dbraw/zinc/17/92/89/717179289.db2.gz	MWKUYSVHHMBCJK-IVCQMTBJSA-N	1	0	448.605	4.690	1	30		IJEFRO
C=CC[N@@H+]1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000022937378	563026443	/nfs/dbraw/zinc/02/64/43/563026443.db2.gz	LBLDMHBSVIVJPM-LZCXECNNSA-N	1	0	435.612	4.544	1	30		IJEFRO
CC(C)(Cc1csc2ccccc12)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1	ZINC000028564667	563057763	/nfs/dbraw/zinc/05/77/63/563057763.db2.gz	BNJSVXAJEDIILM-DNQXCXABSA-N	1	0	433.621	4.709	1	30		IJEFRO
CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1	ZINC000028826083	563066377	/nfs/dbraw/zinc/06/63/77/563066377.db2.gz	QXEMILKTZMOLHE-UHFFFAOYSA-N	1	0	427.957	4.867	1	30		IJEFRO
Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@H](c2cccc(F)c2)C(C)C)CC1	ZINC000029389944	563078818	/nfs/dbraw/zinc/07/88/18/563078818.db2.gz	IDZICZAULARHJJ-VWLOTQADSA-N	1	0	435.587	4.937	1	30		IJEFRO
CC(C)c1ccccc1N1CC[NH+](CCCCCC(=O)NCc2ccc(C#N)cc2)CC1	ZINC000040952640	563114195	/nfs/dbraw/zinc/11/41/95/563114195.db2.gz	IJMJZSNLRMYGOM-UHFFFAOYSA-N	1	0	432.612	4.680	1	30	in-vitro	IJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)C[NH2+]C2CCCCC2)c(OC)c1	ZINC000044281180	563121830	/nfs/dbraw/zinc/12/18/30/563121830.db2.gz	NUVVKQGLRPVPMX-HSZRJFAPSA-N	1	0	448.648	4.724	1	30		IJEFRO
Cc1cnc(Nc2ccc(CN3CC[NH+](C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1	ZINC000084604875	563174211	/nfs/dbraw/zinc/17/42/11/563174211.db2.gz	MKXQYFMHEXHGPN-UHFFFAOYSA-N	1	0	440.595	4.744	1	30		IJEFRO
CCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O	ZINC000095560379	563182158	/nfs/dbraw/zinc/18/21/58/563182158.db2.gz	ZTCCOJFSLSTQBW-UHFFFAOYSA-O	1	0	440.560	4.819	1	30		IJEFRO
N#Cc1ccc(CN(C(=O)c2sc3cc(F)ccc3c2Cl)C2CC[NH2+]CC2)cc1	ZINC000095579044	563186834	/nfs/dbraw/zinc/18/68/34/563186834.db2.gz	HSAXAUFVBARDMX-UHFFFAOYSA-N	1	0	427.932	4.960	1	30		IJEFRO
CC[NH+](CC)CCSc1nc2[nH]cc(C#N)c2c(-c2cc(OC)c(OC)cc2Cl)n1	ZINC000095580162	563187163	/nfs/dbraw/zinc/18/71/63/563187163.db2.gz	AOZIKGBBIZWGLH-UHFFFAOYSA-N	1	0	445.976	4.601	1	30		IJEFRO
COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1O	ZINC000095617652	571795545	/nfs/dbraw/zinc/79/55/45/571795545.db2.gz	OAAPYTCHFIIVON-SANMLTNESA-N	1	0	440.584	4.790	1	30	endogenous,world	IJEFRO
C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]C)c4)c3)(C1(C)C)[C@]2(O)OC	ZINC000085546373	291387014	/nfs/dbraw/zinc/38/70/14/291387014.db2.gz	QYWKZCZWAPLBRI-RYRVMRHHSA-N	1	0	449.591	4.608	1	30	biogenic,in-vitro	IJEFRO
Cc1ccc(C[NH+]2CCC(NC(=O)NCc3ccc(-c4cccc(C#N)c4)cc3)CC2)cc1	ZINC000028874124	563067664	/nfs/dbraw/zinc/06/76/64/563067664.db2.gz	HZRGVZMMYQNHJY-UHFFFAOYSA-N	1	0	438.575	4.998	1	30		IJEFRO
CCOc1ccc(Nc2c(CC(C)C)c(N[C@@H]3CCC[NH2+]C3)c(C#N)c3ccnn32)cc1	ZINC000045334603	563131096	/nfs/dbraw/zinc/13/10/96/563131096.db2.gz	NJIZCDLWQQFMAL-LJQANCHMSA-N	1	0	432.572	4.711	1	30		IJEFRO
C=CC[NH+]=C1N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1	ZINC000066138898	563159507	/nfs/dbraw/zinc/15/95/07/563159507.db2.gz	CNQJFPNEYPZGIK-OAQYLSRUSA-N	1	0	443.469	4.841	1	30		IJEFRO
COCCOCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2	ZINC000084596172	717135774	/nfs/dbraw/zinc/13/57/74/717135774.db2.gz	WXFHYLPDYNKHIU-FLRVJSSCSA-N	1	0	433.616	4.937	1	30		IJEFRO
COc1ccc(CC[N@H+](C)C2CCC(C#N)(c3ccc(OC)c(OC)c3)CC2)cc1OC	ZINC000000595793	562918405	/nfs/dbraw/zinc/91/84/05/562918405.db2.gz	CCKZPJOFNUSUGY-UHFFFAOYSA-N	1	0	438.568	4.599	1	30		IJEFRO
C=CCN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1	ZINC000028760487	563063647	/nfs/dbraw/zinc/06/36/47/563063647.db2.gz	YGFATRWSUQNXGF-HHHXNRCGSA-N	1	0	441.575	4.841	1	30		IJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)C[NH2+]CCCCC)c(OC)c1	ZINC000043443169	563120446	/nfs/dbraw/zinc/12/04/46/563120446.db2.gz	CUEYHRHBLSPDIS-JOCHJYFZSA-N	1	0	436.637	4.582	1	30		IJEFRO
CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)/C=C/C[NH+](C)C)cc2)cc1	ZINC000096928301	563198248	/nfs/dbraw/zinc/19/82/48/563198248.db2.gz	IBFXEGXEBATVDU-SNAWJCMRSA-N	1	0	439.519	4.623	1	30		IJEFRO
C=C([C@@H]1CCCCC12CCCC2)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1	ZINC000085549775	291387032	/nfs/dbraw/zinc/38/70/32/291387032.db2.gz	JXZRZZJPHUZBDE-XEKPTKJZSA-N	1	0	445.692	4.735	1	30	biogenic,in-vitro	IJEFRO
CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2ccc(F)c(F)c2)CC1)c1ccccc1	ZINC000022927342	563026179	/nfs/dbraw/zinc/02/61/79/563026179.db2.gz	MFHNSXDMBBUBGG-SANMLTNESA-N	1	0	441.566	4.859	1	30		IJEFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1	ZINC000028564746	563057807	/nfs/dbraw/zinc/05/78/07/563057807.db2.gz	VNGWSBJQSMWRPW-KAYWLYCHSA-N	1	0	427.592	4.648	1	30		IJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CCC([NH+](C)C)CC1	ZINC000045358092	563132828	/nfs/dbraw/zinc/13/28/28/563132828.db2.gz	CLAXUCQFRATVEQ-GQCTYLIASA-N	1	0	428.584	4.916	1	30		IJEFRO
CSc1ccc(Oc2ccc(/C(=N/O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)cn2)cc1	ZINC000072185302	563167981	/nfs/dbraw/zinc/16/79/81/563167981.db2.gz	XWYRYBSKBKAQAO-FQEVSTJZSA-N	1	0	434.565	4.596	1	30		IJEFRO
COc1cc([C@](C#N)(CCC[N@H+](C)CCc2ccc(OC)c(OC)c2)C(C)C)ccc1O	ZINC000032272342	571743709	/nfs/dbraw/zinc/74/37/09/571743709.db2.gz	WLKVZSXOMGNZLB-SANMLTNESA-N	1	0	440.584	4.790	1	30	endogenous,world	IJEFRO
CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2ccc(N(C)C)cc2)CC1)c1ccccc1	ZINC000022927327	563026086	/nfs/dbraw/zinc/02/60/86/563026086.db2.gz	CUPFRRIDERXFMW-NDEPHWFRSA-N	1	0	448.655	4.647	1	30		IJEFRO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C	ZINC000022938559	563026520	/nfs/dbraw/zinc/02/65/20/563026520.db2.gz	CUYUGMHVGXPLGA-YZIHRLCOSA-N	1	0	437.603	4.978	1	30		IJEFRO
N#CC(CCC[NH+]1CCC(O)(c2ccc(N)cc2)CC1)(c1ccccc1)c1ccccc1	ZINC000027524833	563043200	/nfs/dbraw/zinc/04/32/00/563043200.db2.gz	ZNPBZDBNQUDMCN-UHFFFAOYSA-N	1	0	425.576	4.842	1	30		IJEFRO
C#Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)cc1	ZINC000034047868	563085484	/nfs/dbraw/zinc/08/54/84/563085484.db2.gz	HXWYZWCMIBETEK-UHFFFAOYSA-N	1	0	444.922	4.713	1	30		IJEFRO
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1C[NH2+]C[C@@H]1c1ccc(F)cc1	ZINC000045211363	563125443	/nfs/dbraw/zinc/12/54/43/563125443.db2.gz	ZRSHWTTZBXBNOP-MSOLQXFVSA-N	1	0	448.382	4.825	1	30		IJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(C[NH+]2CCN(C)CC2)cc1	ZINC000045252972	563126747	/nfs/dbraw/zinc/12/67/47/563126747.db2.gz	AZEVIHVCFXQWCI-UHFFFAOYSA-N	1	0	436.563	4.901	1	30		IJEFRO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)c1ccnc2ccccc21	ZINC000045324413	563130881	/nfs/dbraw/zinc/13/08/81/563130881.db2.gz	KVXGKUNKACPFJE-AMIJONBRSA-N	1	0	443.503	4.938	1	30		IJEFRO
CO[C@H](C[C@H](CC[N@@H+]1CCC[C@H](Cc2ccc(F)cc2)C1)C(=O)NO)c1ccc(F)cc1	ZINC000064511935	563153977	/nfs/dbraw/zinc/15/39/77/563153977.db2.gz	ONYBLJQFZWDCRC-NHCICSSKSA-N	1	0	446.538	4.509	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(F)c2)[NH+]=C1NCc1cccc(C(F)(F)F)c1	ZINC000066136282	563159436	/nfs/dbraw/zinc/15/94/36/563159436.db2.gz	HTWXSWFRJBHKST-HXUWFJFHSA-N	1	0	449.448	4.814	1	30		IJEFRO
COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[NH2+]CCc2cc(OC)cc(OC)c2)c1	ZINC000005763081	562944647	/nfs/dbraw/zinc/94/46/47/562944647.db2.gz	WPSYODSLCGCWDB-NRFANRHFSA-N	1	0	429.560	4.876	1	30		IJEFRO
COc1ccc([C@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1	ZINC000027085613	563039141	/nfs/dbraw/zinc/03/91/41/563039141.db2.gz	FFECHBLBZDOIHC-QNAXDZHFSA-N	1	0	437.971	4.661	1	30		IJEFRO
N#CC1(c2ccccc2)CC[NH+](CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1	ZINC000029389275	563078850	/nfs/dbraw/zinc/07/88/50/563078850.db2.gz	ZQCNGXUHVDDWMJ-UHFFFAOYSA-N	1	0	437.587	4.882	1	30		IJEFRO
N#Cc1ccc(N2CCc3c2[nH+]ccc3-n2ccc(-c3ccccn3)n2)c(C(F)(F)F)c1	ZINC000040865861	563108697	/nfs/dbraw/zinc/10/86/97/563108697.db2.gz	NAYQOFHNPQPBIX-UHFFFAOYSA-N	1	0	432.409	4.914	1	30		IJEFRO
N#Cc1ccc(C(=O)Nc2ccc(Cl)c(N3CC[NH+](CCc4ccccc4)CC3)c2)cc1	ZINC000045202217	563124890	/nfs/dbraw/zinc/12/48/90/563124890.db2.gz	IHWCRFYFXVYMOY-UHFFFAOYSA-N	1	0	444.966	4.829	1	30		IJEFRO
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[NH+](C3CCCC3)CC2)cc1C	ZINC000072180181	563166746	/nfs/dbraw/zinc/16/67/46/563166746.db2.gz	LWCJMPSJWZNGDU-RWEWTDSWSA-N	1	0	440.613	4.909	1	30		IJEFRO
CSc1nc2[nH]cc(C#N)c2c(-c2cc(OCC[NH+]3CCCC3)c(Cl)cc2Cl)n1	ZINC000095573230	563185006	/nfs/dbraw/zinc/18/50/06/563185006.db2.gz	JWYPCMQCDIAERN-UHFFFAOYSA-N	1	0	448.379	5.000	1	30		IJEFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC	ZINC000261139888	717178980	/nfs/dbraw/zinc/17/89/80/717178980.db2.gz	MWKUYSVHHMBCJK-CPJLOUKISA-N	1	0	448.605	4.690	1	30		IJEFRO
C=C1C(=C[NH2+]Nc2ccc([N+](=O)[O-])cc2)C(C)=C(SC)S(=O)(=O)N1c1ccccc1	ZINC000006004258	132275712	/nfs/dbraw/zinc/27/57/12/132275712.db2.gz	GACRJEZHCPBXTP-FYJGNVAPSA-N	1	0	444.538	4.711	1	30		IJEFRO
[NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000013816391	563009369	/nfs/dbraw/zinc/00/93/69/563009369.db2.gz	VZJQWRAJEFEHEY-LJQANCHMSA-N	1	0	430.383	4.776	1	30		IJEFRO
C#CCN1CN(c2ccccc2)C2(CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O	ZINC000040913945	563111173	/nfs/dbraw/zinc/11/11/73/563111173.db2.gz	BCFWMJUOTGHXSO-UHFFFAOYSA-N	1	0	435.571	4.550	1	30		IJEFRO
CO[C@H](C[C@H](CCCC[NH2+]Cc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)c(C)c1	ZINC000071330089	563162495	/nfs/dbraw/zinc/16/24/95/563162495.db2.gz	OMWQZUDLTDAAHM-NZQKXSOJSA-N	1	0	434.527	4.741	1	30		IJEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823477	717115661	/nfs/dbraw/zinc/11/56/61/717115661.db2.gz	LUTQRSGQMUCMGK-LZRPLQNMSA-N	1	0	443.567	4.571	1	30		IJEFRO
C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938817	563026687	/nfs/dbraw/zinc/02/66/87/563026687.db2.gz	YXQSLSJCYHPICP-VHSZZVNMSA-N	1	0	447.623	4.601	1	30		IJEFRO
COc1ccc([C@@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1	ZINC000027085620	563039152	/nfs/dbraw/zinc/03/91/52/563039152.db2.gz	FFECHBLBZDOIHC-UPWLQVFWSA-N	1	0	437.971	4.661	1	30		IJEFRO
CC(C)(Cc1cc2ccccc2s1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1	ZINC000028564720	563057863	/nfs/dbraw/zinc/05/78/63/563057863.db2.gz	HCLQARMRCPEALF-DNQXCXABSA-N	1	0	433.621	4.709	1	30	in-vitro	IJEFRO
N#Cc1ccc(N2CCc3c2[nH+]ccc3-n2ccc(-c3nccs3)n2)c(C(F)(F)F)c1	ZINC000040864266	563108642	/nfs/dbraw/zinc/10/86/42/563108642.db2.gz	PPDRFHHQBGCYNZ-UHFFFAOYSA-N	1	0	438.438	4.975	1	30		IJEFRO
CCOc1ccc(Nc2c(C)c(N[C@@H]3C[NH2+]Cc4ccccc43)c(C#N)c3ccnn32)cc1	ZINC000045245737	563126562	/nfs/dbraw/zinc/12/65/62/563126562.db2.gz	QZHBUQBDRZKXEB-HSZRJFAPSA-N	1	0	438.535	4.913	1	30		IJEFRO
CCC[NH+](CCC)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C	ZINC000095601193	563192790	/nfs/dbraw/zinc/19/27/90/563192790.db2.gz	NGHZDZQWFBVOTI-RCNLLYRESA-N	1	0	427.629	4.861	1	30		IJEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823478	717115939	/nfs/dbraw/zinc/11/59/39/717115939.db2.gz	LUTQRSGQMUCMGK-FAKWLBJJSA-N	1	0	443.567	4.571	1	30		IJEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2oc1[C@@H]3O5	ZINC000013492440	562990621	/nfs/dbraw/zinc/99/06/21/562990621.db2.gz	PQCZKVUJMIMXQT-NVSKSXHLSA-N	1	0	429.516	4.658	1	30		IJEFRO
COc1ccc(C#CC(C)(C)[NH3+])cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc21	ZINC000028564979	563057986	/nfs/dbraw/zinc/05/79/86/563057986.db2.gz	XNDSNFANNLNJCB-UHFFFAOYSA-N	1	0	433.462	4.744	1	30		IJEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccc2ccccc2c1	ZINC000029040059	563071986	/nfs/dbraw/zinc/07/19/86/563071986.db2.gz	DFAPMUZHZODMDQ-UHFFFAOYSA-N	1	0	436.437	4.794	1	30		IJEFRO
N#Cc1ccc(NC(=O)c2ccc(Cc3ccc4c(c3)CC[N@H+](C3CCC3)CC4)cn2)cc1	ZINC000035984476	563090584	/nfs/dbraw/zinc/09/05/84/563090584.db2.gz	DPTPSTVVCHAKGB-UHFFFAOYSA-N	1	0	436.559	4.749	1	30		IJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(C[NH+]2CCN(C)CC2)s1	ZINC000045252974	563126730	/nfs/dbraw/zinc/12/67/30/563126730.db2.gz	JNXDDALKPXMKQB-UHFFFAOYSA-N	1	0	442.592	4.963	1	30		IJEFRO
COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(C[NH2+]C3CCCCC3)ccc21	ZINC000045497992	563134626	/nfs/dbraw/zinc/13/46/26/563134626.db2.gz	HXYINOMVJJUPIM-UHFFFAOYSA-N	1	0	445.567	4.619	1	30		IJEFRO
Cc1ccc(/C(=N/O)N2CC[C@H]([NH+](C)C)C2)c(Oc2ccc3oc4ccccc4c3c2)n1	ZINC000072184921	563167891	/nfs/dbraw/zinc/16/78/91/563167891.db2.gz	OWYSKOJAMBVKEY-VVUDJCSBSA-N	1	0	430.508	4.853	1	30		IJEFRO
CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1	ZINC000073240853	563171321	/nfs/dbraw/zinc/17/13/21/563171321.db2.gz	LAFUVZSJEOLNDS-UHFFFAOYSA-N	1	0	443.674	4.832	1	30		IJEFRO
C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1C[N@H+]2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123571	563074033	/nfs/dbraw/zinc/07/40/33/563074033.db2.gz	NHSCFHJJYJIBGA-GMQQYTKMSA-N	1	0	431.624	4.787	1	30		IJEFRO
C=CCO[C@H](CNc1cc(=O)c2ccccc2[nH]1)C[NH2+]Cc1ccc(Cl)c(Cl)c1	ZINC000040898618	563110729	/nfs/dbraw/zinc/11/07/29/563110729.db2.gz	HCNUBLOPMOSFBZ-INIZCTEOSA-N	1	0	432.351	4.608	1	30		IJEFRO
CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nc5cc(F)c(C#N)cc5[nH]4)c3c2)c1C	ZINC000072177157	563165946	/nfs/dbraw/zinc/16/59/46/563165946.db2.gz	VMXVIAYHZITKSF-UHFFFAOYSA-N	1	0	425.471	4.597	1	30		IJEFRO
C=C[C@@H]1C[N@+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000253655826	717167055	/nfs/dbraw/zinc/16/70/55/717167055.db2.gz	LUTQRSGQMUCMGK-JDZRCHBESA-N	1	0	443.567	4.571	1	30		IJEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2[nH]c1[C@]3(C)O5	ZINC000029340120	563078363	/nfs/dbraw/zinc/07/83/63/563078363.db2.gz	DGQGMYGYVZPSDF-CSZVXOJQSA-N	1	0	442.559	4.567	1	30		IJEFRO
[NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	ZINC000013816388	563009417	/nfs/dbraw/zinc/00/94/17/563009417.db2.gz	VZJQWRAJEFEHEY-IBGZPJMESA-N	1	0	430.383	4.776	1	30		IJEFRO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000019362743	563022720	/nfs/dbraw/zinc/02/27/20/563022720.db2.gz	LBLDMHBSVIVJPM-WOVHNISZSA-N	1	0	435.612	4.544	1	30	in-vitro	IJEFRO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C	ZINC000022027803	563025511	/nfs/dbraw/zinc/02/55/11/563025511.db2.gz	LBLDMHBSVIVJPM-SWYRRKHMSA-N	1	0	435.612	4.544	1	30	in-vitro	IJEFRO
C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C	ZINC000022938566	563026529	/nfs/dbraw/zinc/02/65/29/563026529.db2.gz	CUYUGMHVGXPLGA-SWYRRKHMSA-N	1	0	437.603	4.978	1	30		IJEFRO
CC[N@@H+]1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2-c2ccccc2)C1	ZINC000034565780	563086391	/nfs/dbraw/zinc/08/63/91/563086391.db2.gz	ACVQEBXNNLXAGR-WOOPDLCSSA-N	1	0	430.552	4.701	1	30		IJEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH2+]CCO)ccc2o1	ZINC000045285399	563128173	/nfs/dbraw/zinc/12/81/73/563128173.db2.gz	HOTMBRBDTHIOMH-UHFFFAOYSA-N	1	0	437.503	4.982	1	30		IJEFRO
CC[N@@H+]1CCC[C@@H](n2c(-c3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1	ZINC000049113628	563138576	/nfs/dbraw/zinc/13/85/76/563138576.db2.gz	UFXKUOBFPSDIAG-WOOPDLCSSA-N	1	0	430.552	4.701	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1ccccc1	ZINC000066148863	563159625	/nfs/dbraw/zinc/15/96/25/563159625.db2.gz	XVMGMYAXAQAHGS-HXUWFJFHSA-N	1	0	431.458	4.675	1	30		IJEFRO
C[NH2+]CCCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1	ZINC000085630069	291390141	/nfs/dbraw/zinc/39/01/41/291390141.db2.gz	OIRHNDYEKMDYIT-SOFGYWHQSA-N	1	0	425.569	4.947	1	30	biogenic,in-vitro	IJEFRO
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938781	563026580	/nfs/dbraw/zinc/02/65/80/563026580.db2.gz	YXQSLSJCYHPICP-UMTXDNHDSA-N	1	0	447.623	4.601	1	30		IJEFRO
C=CC[NH2+]C[C@@H](O)COc1ccc2c(c1)oc(-c1ccccc1)c(-c1ccccc1)c2=O	ZINC000027879895	563047755	/nfs/dbraw/zinc/04/77/55/563047755.db2.gz	SYFMSNDRPFNALO-OAQYLSRUSA-N	1	0	427.500	4.642	1	30		IJEFRO
COc1cc2c(cc1OC1CC[NH+](C)CC1)ncc(C#N)c2N[C@@H]1C[C@H]1c1ccccc1	ZINC000028952926	563069935	/nfs/dbraw/zinc/06/99/35/563069935.db2.gz	QBOYVPOZZYKQRT-NZQKXSOJSA-N	1	0	428.536	4.556	1	30		IJEFRO
COCC[NH+]1CCC(c2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)o2)CC1	ZINC000040404972	563101237	/nfs/dbraw/zinc/10/12/37/563101237.db2.gz	OMRXHUAFSSDKSO-ZZIIXHQDSA-N	1	0	431.536	4.959	1	30		IJEFRO
CCCCCCCCCCCCCC[C@@H]([NH3+])CN(CC(=O)OCC)CC(=O)OCC	ZINC000043815807	563121331	/nfs/dbraw/zinc/12/13/31/563121331.db2.gz	KSAXWNKSXQDQKL-JOCHJYFZSA-N	1	0	428.658	4.833	1	30		IJEFRO
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1C[NH2+]C[C@H]1c1ccc(F)cc1	ZINC000045211371	563125362	/nfs/dbraw/zinc/12/53/62/563125362.db2.gz	ZRSHWTTZBXBNOP-ROUUACIJSA-N	1	0	448.382	4.825	1	30		IJEFRO
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1C[NH2+]C[C@H]1c1ccc(F)cc1	ZINC000045211367	563125448	/nfs/dbraw/zinc/12/54/48/563125448.db2.gz	ZRSHWTTZBXBNOP-ZWKOTPCHSA-N	1	0	448.382	4.825	1	30		IJEFRO
N#Cc1cnc(N2CCC([NH2+][C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)s1	ZINC000072185728	563168077	/nfs/dbraw/zinc/16/80/77/563168077.db2.gz	UCVSFUDZGLPCAO-HXUWFJFHSA-N	1	0	427.936	4.550	1	30		IJEFRO
Cc1ccc(O)cc1CC[C@H]1[C@@H]2C[C@H]3[C@H]([C@H](C)[C@@]45O[C@@H]4C[C@H](C)C[N@@H+]35)[C@@]2(C)CC[C@@H]1O	ZINC000095558796	563181905	/nfs/dbraw/zinc/18/19/05/563181905.db2.gz	ZSZIYSIYMPMVLO-YABRITBBSA-N	1	0	425.613	4.502	1	30		IJEFRO
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2C1[N+](C)=O	ZINC000101141151	581098277	/nfs/dbraw/zinc/09/82/77/581098277.db2.gz	DIOHVXFVUSNWHS-BYCLXTJYSA-N	1	0	427.500	4.616	1	30		IJEFRO
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938764	563026569	/nfs/dbraw/zinc/02/65/69/563026569.db2.gz	XQTZSVYIDWTVDS-YZIHRLCOSA-N	1	0	449.639	4.894	1	30		IJEFRO
C=CCN1C[C@@H]2C(c3ccccc3)=CC[C@H]1C[N@H+]2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123637	563074011	/nfs/dbraw/zinc/07/40/11/563074011.db2.gz	ZFAQQXRBRPIUKC-AHKZPQOWSA-N	1	0	429.608	4.697	1	30		IJEFRO
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCSC	ZINC000043327999	563120119	/nfs/dbraw/zinc/12/01/19/563120119.db2.gz	ICFLJHGXRDQSAM-VXKWHMMOSA-N	1	0	441.726	4.875	1	30		IJEFRO
CC[NH+](CC)CCOc1nc2[nH]cc(C#N)c2c(-c2cc(OC)c(Cl)cc2Cl)n1	ZINC000095576815	563186096	/nfs/dbraw/zinc/18/60/96/563186096.db2.gz	CPCBFJRWJFEXLH-UHFFFAOYSA-N	1	0	434.327	4.533	1	30		IJEFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1ccc(C#N)cc1	ZINC000028564760	563057857	/nfs/dbraw/zinc/05/78/57/563057857.db2.gz	AQUDJFYMRIDORP-KAYWLYCHSA-N	1	0	427.592	4.648	1	30		IJEFRO
NC(=[NH2+])NCCCOc1ccc(CNc2nc3ccc(Oc4ccccc4)cc3s2)cc1	ZINC000043023930	563117366	/nfs/dbraw/zinc/11/73/66/563117366.db2.gz	MUUCYPTYMLYWFJ-UHFFFAOYSA-N	1	0	447.564	4.743	1	30		IJEFRO
CCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C[NH3+]	ZINC000049757151	563139226	/nfs/dbraw/zinc/13/92/26/563139226.db2.gz	LIGCAZAMAUXTOZ-GOTSBHOMSA-N	1	0	441.701	4.828	1	30		IJEFRO
COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1O	ZINC000095617651	571795335	/nfs/dbraw/zinc/79/53/35/571795335.db2.gz	OAAPYTCHFIIVON-AREMUKBSSA-N	1	0	440.584	4.790	1	30	endogenous,world	IJEFRO
COc1ccc(C)c(Nc2c(C#N)cnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc32)c1	ZINC000013559851	562994128	/nfs/dbraw/zinc/99/41/28/562994128.db2.gz	YQWRDEHPSFGGHV-UHFFFAOYSA-N	1	0	446.551	4.896	1	30		IJEFRO
CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1	ZINC000013832105	563011356	/nfs/dbraw/zinc/01/13/56/563011356.db2.gz	KVMRAZYLDHPBOZ-OAQYLSRUSA-N	1	0	448.611	4.564	1	30		IJEFRO
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1	ZINC000028826084	563066430	/nfs/dbraw/zinc/06/64/30/563066430.db2.gz	VZSMTBLDWPKVRW-UHFFFAOYSA-N	1	0	427.957	4.867	1	30	in-vivo	IJEFRO
C#Cc1cccc(C(=O)NCCCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c1	ZINC000028869042	563067403	/nfs/dbraw/zinc/06/74/03/563067403.db2.gz	BHVASJSYMURYLK-UHFFFAOYSA-N	1	0	444.406	4.697	1	30		IJEFRO
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H]1C[NH2+]C[C@@H]1c1ccc(F)cc1	ZINC000045211359	563125424	/nfs/dbraw/zinc/12/54/24/563125424.db2.gz	ZRSHWTTZBXBNOP-QZTJIDSGSA-N	1	0	448.382	4.825	1	30		IJEFRO
CCCC[N@H+](C)CC#Cc1ccc(-c2ccc3[nH]c(C)c(Br)c(=O)c3c2)cn1	ZINC000045230354	563126134	/nfs/dbraw/zinc/12/61/34/563126134.db2.gz	UZXDQJAIVWFJJG-UHFFFAOYSA-N	1	0	438.369	4.744	1	30		IJEFRO
N#Cc1cccc(C(=O)Nc2cc(N3CCC([NH+]4CCCC4)CC3)cc(C(F)(F)F)c2)c1	ZINC000049047101	563136657	/nfs/dbraw/zinc/13/66/57/563136657.db2.gz	TZQNHHGKGQGOOH-UHFFFAOYSA-N	1	0	442.485	4.894	1	30		IJEFRO
Cc1cc(N[C@H](CCCC[NH2+]Cc2ccc(C(C)(C)C)cc2)C(=O)NO)cc(C)c1F	ZINC000064539287	563154966	/nfs/dbraw/zinc/15/49/66/563154966.db2.gz	TVTWIMJVTCVBQS-JOCHJYFZSA-N	1	0	429.580	4.986	1	30		IJEFRO
COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4)cc3)c(=O)oc21	ZINC000095563841	563182998	/nfs/dbraw/zinc/18/29/98/563182998.db2.gz	MDJFHQVVVASRSZ-CMDGGOBGSA-N	1	0	432.883	4.687	1	30		IJEFRO
CCOC(=O)C1=C(c2ccoc2)c2ccc(OCCCc3ccccc3)cc2C1[N+](C)=O	ZINC000101118198	581098656	/nfs/dbraw/zinc/09/86/56/581098656.db2.gz	XNTMLZUPHJCKBD-IMVLJIQESA-N	1	0	431.488	4.599	1	30		IJEFRO
COc1cc2cc(C(=O)[C@@H]3CCC[N@@+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC	ZINC000261139893	717179120	/nfs/dbraw/zinc/17/91/20/717179120.db2.gz	MWKUYSVHHMBCJK-PUAOIOHZSA-N	1	0	448.605	4.690	1	30		IJEFRO
C=CCN1C[C@H]2C(c3ccccc3)=CC[C@@H]1C[N@H+]2Cc1ccc(C(=O)N(CC)CC)cc1	ZINC000029123631	563073990	/nfs/dbraw/zinc/07/39/90/563073990.db2.gz	ZFAQQXRBRPIUKC-VPUSJEBWSA-N	1	0	429.608	4.697	1	30		IJEFRO
CC[N@@H+]1CCC[C@@H](n2c(C)c(Cc3ccccc3)nc2-c2cccc(/C=C/C(=O)NO)c2)C1	ZINC000038360100	563097602	/nfs/dbraw/zinc/09/76/02/563097602.db2.gz	SQQLRUQGUJKQAM-DKUDOZJNSA-N	1	0	444.579	4.625	1	30		IJEFRO
C=C(C)[C@H]1CC=C(C[N@@H+]2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)CC1	ZINC000045210829	563125334	/nfs/dbraw/zinc/12/53/34/563125334.db2.gz	ZBXLGYOKYOJGEL-XUZZJYLKSA-N	1	0	446.595	4.975	1	30		IJEFRO
CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)[N@@H+]1C)c1ccccc1	ZINC000045367363	563133146	/nfs/dbraw/zinc/13/31/46/563133146.db2.gz	UQYNEETUBPDCRA-CUYJMHBOSA-N	1	0	443.609	4.999	1	30		IJEFRO
COCC[NH2+]Cc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1	ZINC000049068042	563137433	/nfs/dbraw/zinc/13/74/33/563137433.db2.gz	DAQIKFLEHCFYPH-GQCTYLIASA-N	1	0	438.535	4.788	1	30		IJEFRO
COCC[NH2+]Cc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1	ZINC000049070617	563137731	/nfs/dbraw/zinc/13/77/31/563137731.db2.gz	AZHZQWZIQCSEHF-VOTSOKGWSA-N	1	0	438.535	4.788	1	30		IJEFRO
CCCCCCCCCCCCCCNC(=O)Cn1cc(CCCc2c[nH]c(N)[nH+]2)nn1	ZINC000064513770	563154191	/nfs/dbraw/zinc/15/41/91/563154191.db2.gz	AECGGMNRMXBSKA-UHFFFAOYSA-N	1	0	445.656	4.576	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)[NH+]=C1NCc1cccc(C(F)(F)F)c1	ZINC000066114601	563159254	/nfs/dbraw/zinc/15/92/54/563159254.db2.gz	JZHWLILSOBXDOP-HXUWFJFHSA-N	1	0	431.458	4.675	1	30		IJEFRO
CCOC(=O)/C(=C/c1cn(CC[NH+]2CCCCC2)c2ccccc12)C(=O)c1ccccc1	ZINC000072122674	563163913	/nfs/dbraw/zinc/16/39/13/563163913.db2.gz	DSKDBMUPKFMBDZ-LYBHJNIJSA-N	1	0	430.548	4.957	1	30		IJEFRO
CSc1ccc(Oc2ccc(/C(=N/O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cn2)cc1	ZINC000072185301	563167986	/nfs/dbraw/zinc/16/79/86/563167986.db2.gz	XWYRYBSKBKAQAO-HXUWFJFHSA-N	1	0	434.565	4.596	1	30		IJEFRO
C=C[C@H]1C[N+]2(CC(=O)c3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21	ZINC000028823476	717115775	/nfs/dbraw/zinc/11/57/75/717115775.db2.gz	LUTQRSGQMUCMGK-OCVNTPRHSA-N	1	0	443.567	4.571	1	30		IJEFRO
COc1cc2cc(C(=O)[C@H]3CCC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC	ZINC000028460024	717115932	/nfs/dbraw/zinc/11/59/32/717115932.db2.gz	MWKUYSVHHMBCJK-YPHZTSLFSA-N	1	0	448.605	4.690	1	30		IJEFRO
C=CCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1	ZINC000028760485	563063637	/nfs/dbraw/zinc/06/36/37/563063637.db2.gz	YGFATRWSUQNXGF-MHZLTWQESA-N	1	0	441.575	4.841	1	30		IJEFRO
C=CCN1CC[NH+]([C@H](c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1	ZINC000028760758	563063707	/nfs/dbraw/zinc/06/37/07/563063707.db2.gz	JWXIJYKFLUFGMX-HHHXNRCGSA-N	1	0	431.624	4.842	1	30		IJEFRO
Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@@H](c2cccc(F)c2)C(C)C)CC1	ZINC000029389941	563078897	/nfs/dbraw/zinc/07/88/97/563078897.db2.gz	IDZICZAULARHJJ-RUZDIDTESA-N	1	0	435.587	4.937	1	30		IJEFRO
Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@H](c2ccc(F)cc2)C(C)C)CC1	ZINC000029392874	563079087	/nfs/dbraw/zinc/07/90/87/563079087.db2.gz	UNUWGGCGYVIFOC-VWLOTQADSA-N	1	0	435.587	4.937	1	30		IJEFRO
CC[N@@H+]1CCC[C@@H](n2c(C)c(-c3ccccc3)nc2-c2cccc(/C=C/C(=O)NO)c2)C1	ZINC000034565782	563086377	/nfs/dbraw/zinc/08/63/77/563086377.db2.gz	JUZHEHDMLFNSPC-WOOPDLCSSA-N	1	0	430.552	4.701	1	30		IJEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1ccccc1	ZINC000036381729	563093861	/nfs/dbraw/zinc/09/38/61/563093861.db2.gz	XVMGMYAXAQAHGS-FQEVSTJZSA-N	1	0	431.458	4.675	1	30		IJEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1cccc(C[NH3+])c1	ZINC000049803635	563140093	/nfs/dbraw/zinc/14/00/93/563140093.db2.gz	FYLPUWQBUILPLZ-UHFFFAOYSA-N	1	0	426.501	4.765	1	30		IJEFRO
O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CC[NH+](C2CCCC2)CC1	ZINC000072185363	563168090	/nfs/dbraw/zinc/16/80/90/563168090.db2.gz	JLDBWAVSDLFFBK-DAFNUICNSA-N	1	0	435.355	4.877	1	30		IJEFRO
N#Cc1cccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	ZINC000095565634	563183306	/nfs/dbraw/zinc/18/33/06/563183306.db2.gz	NIIIAHQOCFDWKK-UHFFFAOYSA-N	1	0	426.560	4.975	3	30		IJEFRO
CC[NH+](CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1	ZINC000013682411	563000919	/nfs/dbraw/zinc/00/09/19/563000919.db2.gz	PKKRQPPSMXAKFM-UHFFFAOYSA-N	1	0	439.922	4.840	1	30		IJEFRO
C=CC[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000022034052	563025441	/nfs/dbraw/zinc/02/54/41/563025441.db2.gz	LBLDMHBSVIVJPM-ISJBWFOZSA-N	1	0	435.612	4.544	1	30	in-vitro	IJEFRO
C=CC[N@@H+]1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C	ZINC000022026807	563025472	/nfs/dbraw/zinc/02/54/72/563025472.db2.gz	LBLDMHBSVIVJPM-UZINWLIJSA-N	1	0	435.612	4.544	1	30		IJEFRO
COc1ccc(OCCN2CC[NH+](CCC[C@@](C#N)(c3ccccc3)C(C)C)CC2)cc1	ZINC000022927334	563026093	/nfs/dbraw/zinc/02/60/93/563026093.db2.gz	RSOOGBMIZJEJRB-MHZLTWQESA-N	1	0	435.612	4.589	1	30		IJEFRO
CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CC[NH+](C)C)cc1	ZINC000034875292	563088374	/nfs/dbraw/zinc/08/83/74/563088374.db2.gz	OONWYAYSZPBRNE-UHFFFAOYSA-N	1	0	447.608	4.686	1	30		IJEFRO
CO[C@H](C[C@H](CC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)C(=O)NO)c1ccc(F)cc1	ZINC000064511936	563154036	/nfs/dbraw/zinc/15/40/36/563154036.db2.gz	ONYBLJQFZWDCRC-ZCVJKFOLSA-N	1	0	446.538	4.509	1	30		IJEFRO
C/C(=N\OC(=O)C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084690284	563176448	/nfs/dbraw/zinc/17/64/48/563176448.db2.gz	LBDSTTYNQQMQJT-LBZAMRLWSA-N	1	0	429.625	4.760	1	30		IJEFRO
[NH3+]CCN=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21	ZINC000027083427	563039078	/nfs/dbraw/zinc/03/90/78/563039078.db2.gz	MDUAIDAOLDTZBB-JETKTOLISA-N	1	0	434.754	4.966	1	30		IJEFRO
C=CCOC[C@H](O)C[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	ZINC000028528660	563057263	/nfs/dbraw/zinc/05/72/63/563057263.db2.gz	PWEWHYBYAIEGEP-HSZRJFAPSA-N	1	0	435.543	4.626	1	30		IJEFRO
N#Cc1cccc(OC[C@@H](O)CC[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1	ZINC000095557817	563181685	/nfs/dbraw/zinc/18/16/85/563181685.db2.gz	IKNJHFAJDYZLNM-KRWDZBQOSA-N	1	0	435.351	4.538	1	30		IJEFRO
COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4Cl)cc3)c(=O)oc21	ZINC000095560639	563182247	/nfs/dbraw/zinc/18/22/47/563182247.db2.gz	ZFQHYPWXOZXJOE-MDZDMXLPSA-N	1	0	432.883	4.687	1	30		IJEFRO
COc1cc([C@@](C#N)(CCC[N@H+](C)CCc2ccc(OC)c(OC)c2)C(C)C)ccc1O	ZINC000032272344	571743787	/nfs/dbraw/zinc/74/37/87/571743787.db2.gz	WLKVZSXOMGNZLB-AREMUKBSSA-N	1	0	440.584	4.790	1	30	endogenous,world	IJEFRO
CCCCc1ccnc([C@H](CC2CCCCC2)NC(=O)c2ccc(CNC(N)=[NH2+])cc2)c1	ZINC000026478080	563032216	/nfs/dbraw/zinc/03/22/16/563032216.db2.gz	RUBMUAAORXRJMV-DEOSSOPVSA-N	1	0	435.616	4.639	1	30		IJEFRO
Cc1cc(C(=O)Nc2ccc(C(=[NH2+])N3CCCC3)cc2)n(-c2cc3ccccc3cc2C#N)n1	ZINC000036126765	563091163	/nfs/dbraw/zinc/09/11/63/563091163.db2.gz	OMQZKXISGKXPTB-UHFFFAOYSA-N	1	0	448.530	4.879	1	30		IJEFRO
C=CCO[C@@H](CNc1cc(=O)c2ccccc2[nH]1)C[NH2+]Cc1ccc(Cl)c(Cl)c1	ZINC000040898620	563110758	/nfs/dbraw/zinc/11/07/58/563110758.db2.gz	HCNUBLOPMOSFBZ-MRXNPFEDSA-N	1	0	432.351	4.608	1	30		IJEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)C[NH2+]CCCCC)c(OC)c1	ZINC000043443171	563120396	/nfs/dbraw/zinc/12/03/96/563120396.db2.gz	CUEYHRHBLSPDIS-QFIPXVFZSA-N	1	0	436.637	4.582	1	30		IJEFRO
N#Cc1ccc(C[N@H+]2CCCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3)CC2)cc1	ZINC000045190794	563123568	/nfs/dbraw/zinc/12/35/68/563123568.db2.gz	HZPXQNYACJCGEJ-UHFFFAOYSA-N	1	0	428.511	4.662	1	30		IJEFRO
CCOc1ccc(Nc2c(C)c(N[C@H]3C[NH2+]Cc4ccccc43)c(C#N)c3ccnn32)cc1	ZINC000045245738	563126572	/nfs/dbraw/zinc/12/65/72/563126572.db2.gz	QZHBUQBDRZKXEB-QHCPKHFHSA-N	1	0	438.535	4.913	1	30		IJEFRO
Cc1ccc(/C(=N/O)N2CCC[N@@H+](C)CC2)c(Oc2ccc3oc4ccccc4c3c2)n1	ZINC000072186545	563168287	/nfs/dbraw/zinc/16/82/87/563168287.db2.gz	LRQSLNINPVOJCZ-PNHLSOANSA-N	1	0	430.508	4.855	1	30		IJEFRO