smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(CCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1	ZINC000022939291	202096004	/nfs/dbraw/zinc/09/60/04/202096004.db2.gz	CAAUXNQASKNABQ-UHFFFAOYSA-N	0	1	343.431	0.943	1	0		ECAFMN
Nc1nc2c(c(=O)[nH]1)N[C@H](CC[NH2+]C1CCC(C(=O)[O-])CC1)CN2	ZINC000029203549	202183415	/nfs/dbraw/zinc/18/34/15/202183415.db2.gz	BXDVLMIXXAFJOR-UDNWOFFPSA-N	0	1	336.396	0.181	1	0		ECAFMN
CNC1=N[S@@](=O)N=C1NCCSCc1ccc(CN(C)C)o1	ZINC000253695151	201188278	/nfs/dbraw/zinc/18/82/78/201188278.db2.gz	MLEQRRUOXXDANO-JOCHJYFZSA-N	0	1	343.478	0.773	1	0		ECAFMN
CC(=O)Nc1cc(N2CCN(C)CC2)nc(-n2nc(C)cc2C)n1	ZINC000040379862	534698468	/nfs/dbraw/zinc/69/84/68/534698468.db2.gz	WSJKENGAIRXRGV-UHFFFAOYSA-N	0	1	329.408	0.989	1	0		ECAFMN
CC(=O)O[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)C(C)C	ZINC000033830188	560088859	/nfs/dbraw/zinc/08/88/59/560088859.db2.gz	YFQPDKABPCMKCA-DUUDNCRHSA-N	0	1	341.404	0.244	1	0	biogenic,in-vitro	ECAFMN
CN(C)Cc1ccc(CSCCNC2=N[S@@](=O)N=C2N)o1	ZINC000253632902	536011781	/nfs/dbraw/zinc/01/17/81/536011781.db2.gz	IZTBLLPMEZOKSV-NRFANRHFSA-N	0	1	329.451	0.512	1	0		ECAFMN
CN(C)Cc1ccc(CSCCNC2=N[S@](=O)N=C2N)o1	ZINC000253632904	536011728	/nfs/dbraw/zinc/01/17/28/536011728.db2.gz	IZTBLLPMEZOKSV-OAQYLSRUSA-N	0	1	329.451	0.512	1	0		ECAFMN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027372	571767436	/nfs/dbraw/zinc/76/74/36/571767436.db2.gz	KBUBZAMBIVEFEI-UKRRQHHQSA-N	0	1	341.371	0.573	1	0	endogenous,in-man	ECAFMN
C[C@@H]1C(=O)c2nc(CCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O	ZINC000100034716	219089031	/nfs/dbraw/zinc/08/90/31/219089031.db2.gz	VKHZSLSHGTZYDP-SSDOTTSWSA-N	0	1	337.767	0.922	1	0		ECAFMN
CCOC(=O)c1csc(NC(=O)CCN2CCN(C)CC2)n1	ZINC000019365664	212021184	/nfs/dbraw/zinc/02/11/84/212021184.db2.gz	GIIRGXQHYFGMPI-UHFFFAOYSA-N	0	1	326.422	0.896	1	0		ECAFMN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027988	574415244	/nfs/dbraw/zinc/41/52/44/574415244.db2.gz	REJKISVMGFTRTQ-ZIAGYGMSSA-N	0	1	332.404	0.736	1	0	endogenous,in-vitro	ECAFMN
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027017	571765652	/nfs/dbraw/zinc/76/56/52/571765652.db2.gz	KBUBZAMBIVEFEI-DZGCQCFKSA-N	0	1	341.371	0.573	1	0	endogenous,in-man	ECAFMN
O=C([O-])[C@@H]1C[C@H]2C[C@@H](CS(=O)(=O)c3nc[nH]n3)CC[C@H]2C[NH2+]1	ZINC000013756274	581102144	/nfs/dbraw/zinc/10/21/44/581102144.db2.gz	UYHYXLFGDIEBJX-MMWGEVLESA-N	0	1	328.394	0.057	1	0		ECAFMN
CN1CCN(CNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1	ZINC000022939315	212338556	/nfs/dbraw/zinc/33/85/56/212338556.db2.gz	CLWVDIOYXBAMQX-UHFFFAOYSA-N	0	1	329.404	0.901	1	0		ECAFMN
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)N1CCNCC1	ZINC000042922160	581100823	/nfs/dbraw/zinc/10/08/23/581100823.db2.gz	TZJJVUZBPNABSN-UHFFFAOYSA-N	0	1	341.415	0.611	1	0		ECAFMN
CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)N=C2N)o1	ZINC000001585786	201358548	/nfs/dbraw/zinc/35/85/48/201358548.db2.gz	HOTSJBVHVXZHAJ-UHFFFAOYSA-N	0	1	345.450	0.178	1	0		ECAFMN
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000034334192	571751862	/nfs/dbraw/zinc/75/18/62/571751862.db2.gz	KBUBZAMBIVEFEI-ZFWWWQNUSA-N	0	1	341.371	0.573	1	0	endogenous,in-man	ECAFMN
CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(N)nc2OC)C1	ZINC000022778620	202090563	/nfs/dbraw/zinc/09/05/63/202090563.db2.gz	NQAOXCXKUPNSLL-SNVBAGLBSA-N	0	1	341.843	0.692	1	0		ECAFMN
Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1ccncc1	ZINC000020177661	202035562	/nfs/dbraw/zinc/03/55/62/202035562.db2.gz	IFTQHOWERQOKFG-UHFFFAOYSA-N	0	1	336.398	0.938	1	0		ECAFMN
COc1cc2c(cc1OC)[C@@](C)([C@@H](O)[C@H](O)C(C)(C)O)NCC2	ZINC000031854048	202211342	/nfs/dbraw/zinc/21/13/42/202211342.db2.gz	OZIMZSMSNSUPFN-ZOBUZTSGSA-N	0	1	325.405	0.557	1	0		ECAFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050026996	571765448	/nfs/dbraw/zinc/76/54/48/571765448.db2.gz	DZHDVYLBNKMLMB-DZGCQCFKSA-N	0	1	332.404	0.736	1	0	endogenous,in-man	ECAFMN
O=C(NCCO[N+](=O)[O-])c1nc2c(ncnc2N2CCCCC2)[nH]1	ZINC000095559849	203763076	/nfs/dbraw/zinc/76/30/76/203763076.db2.gz	BBKAFAYVPASACV-UHFFFAOYSA-N	0	1	335.324	0.281	1	0		ECAFMN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027353	571767650	/nfs/dbraw/zinc/76/76/50/571767650.db2.gz	DZHDVYLBNKMLMB-UKRRQHHQSA-N	0	1	332.404	0.736	1	0	endogenous,in-man	ECAFMN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027987	574415218	/nfs/dbraw/zinc/41/52/18/574415218.db2.gz	REJKISVMGFTRTQ-UONOGXRCSA-N	0	1	332.404	0.736	1	0	endogenous,in-vitro	ECAFMN
O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1CCN1CCCCC1	ZINC000101344471	219123061	/nfs/dbraw/zinc/12/30/61/219123061.db2.gz	FBIIFEKMVHRIGI-UHFFFAOYSA-N	0	1	342.399	0.591	1	0		ECAFMN
Nc1ccn([C@@H]2O[C@H](CNCc3ccco3)[C@@H](O)C2(F)F)c(=O)n1	ZINC000169306732	226238983	/nfs/dbraw/zinc/23/89/83/226238983.db2.gz	YKYUKDSMLRKWMD-YUSALJHKSA-N	0	1	342.302	0.102	1	0		ECAFMN
CCn1c2ccccc2n(C(=O)NCCN2CCN(C)CC2)c1=O	ZINC000022939282	212337796	/nfs/dbraw/zinc/33/77/96/212337796.db2.gz	RARPXJOWWOXKNP-UHFFFAOYSA-N	0	1	331.420	0.628	1	0		ECAFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050027922	574415165	/nfs/dbraw/zinc/41/51/65/574415165.db2.gz	REJKISVMGFTRTQ-KBPBESRZSA-N	0	1	332.404	0.736	1	0	endogenous,in-vitro	ECAFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000050027925	574415194	/nfs/dbraw/zinc/41/51/94/574415194.db2.gz	REJKISVMGFTRTQ-KGLIPLIRSA-N	0	1	332.404	0.736	1	0	endogenous,in-vitro	ECAFMN
CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21	ZINC000040429845	213303177	/nfs/dbraw/zinc/30/31/77/213303177.db2.gz	CUAJADFGIOFJQT-UHFFFAOYSA-N	0	1	342.363	0.129	1	0		ECAFMN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027347	571766800	/nfs/dbraw/zinc/76/68/00/571766800.db2.gz	KBUBZAMBIVEFEI-HIFRSBDPSA-N	0	1	341.371	0.573	1	0	endogenous,in-man	ECAFMN
COc1ccc2c(CS(=O)(=O)NCCN(C)C)cc(=O)oc2c1	ZINC000103249072	219275423	/nfs/dbraw/zinc/27/54/23/219275423.db2.gz	MXCJZDBGEQEWDW-UHFFFAOYSA-N	0	1	340.401	0.783	1	0		ECAFMN
CNC1=N[S@](=O)N=C1NCCSCc1ccc(CN(C)C)o1	ZINC000253695158	244042753	/nfs/dbraw/zinc/04/27/53/244042753.db2.gz	MLEQRRUOXXDANO-QFIPXVFZSA-N	0	1	343.478	0.773	1	0		ECAFMN
C[C@H]1C(=O)c2nc(CCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O	ZINC000100034719	219088801	/nfs/dbraw/zinc/08/88/01/219088801.db2.gz	VKHZSLSHGTZYDP-ZETCQYMHSA-N	0	1	337.767	0.922	1	0		ECAFMN
COC(=O)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC	ZINC000040833745	213391763	/nfs/dbraw/zinc/39/17/63/213391763.db2.gz	QOAVFFYMUKOGNT-JSGCOSHPSA-N	0	1	347.371	0.259	1	0		ECAFMN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000050027336	571767023	/nfs/dbraw/zinc/76/70/23/571767023.db2.gz	DZHDVYLBNKMLMB-HIFRSBDPSA-N	0	1	332.404	0.736	1	0	endogenous,in-man	ECAFMN
N[C@@H](CO)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O	ZINC000103177518	219265677	/nfs/dbraw/zinc/26/56/77/219265677.db2.gz	QDZAFWPDRBZUNY-FUEXJSSKSA-N	0	1	331.328	0.895	1	0		ECAFMN