smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(NC(=O)NCCCN2CC[NH+](CCCNC(=O)Nc3ccc(C#N)cc3)CC2)cc1	ZINC000022584800	526655066	/nfs/dbraw/zinc/65/50/66/526655066.db2.gz	UOUIWGUFEKNAQK-UHFFFAOYSA-N	1	0	488.596	2.771	40	30		JFEBRO
C[N@@H+]1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)C1	ZINC000118915711	569863002	/nfs/dbraw/zinc/86/30/02/569863002.db2.gz	FMTCXQTXVCANEY-WAOCWEDWSA-N	1	0	487.637	2.674	40	30	in-vitro	JFEBRO
CCCC[NH+](CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)NNC(=S)NN	ZINC000005809926	554494414	/nfs/dbraw/zinc/49/44/14/554494414.db2.gz	FTGRUBGTMGYPGB-HUSFYUSLSA-N	1	0	496.594	2.674	40	30		JFEBRO
CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@H]1C(C#N)C(=O)NCC(F)(F)F	ZINC000205769879	569874286	/nfs/dbraw/zinc/87/42/86/569874286.db2.gz	WFZRONKPJVZNAO-IPJJNNNSSA-N	1	0	497.587	2.845	40	30		JFEBRO
CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)Nc5cccc(C#N)c5)c43)C2)CC1	ZINC000008300441	554565947	/nfs/dbraw/zinc/56/59/47/554565947.db2.gz	UYEYBNMAVSABFU-VQTJNVASSA-N	1	0	474.565	2.794	40	30	biogenic,in-vitro	JFEBRO
CC[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccc(OC)cc2)CC1	ZINC000016757183	521700999	/nfs/dbraw/zinc/70/09/99/521700999.db2.gz	OWPWRGIQUXPYAW-NRFANRHFSA-N	1	0	458.566	2.746	40	30		JFEBRO
CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@@H]1C(C#N)C(=O)NCC(F)(F)F	ZINC000253476171	570099597	/nfs/dbraw/zinc/09/95/97/570099597.db2.gz	WFZRONKPJVZNAO-XQBPLPMBSA-N	1	0	497.587	2.845	40	30		JFEBRO
CCC(=[NH+]CCN1CC[NH2+]CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000105545249	569853125	/nfs/dbraw/zinc/85/31/25/569853125.db2.gz	DWWLSNIKSOBOLT-DHRITJCHSA-N	1	0	452.506	2.898	40	30		JFEBRO
COc1c2c(cc3c1[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2	ZINC000001818335	521884713	/nfs/dbraw/zinc/88/47/13/521884713.db2.gz	WPYCUHCFLWDFDL-ZGAORZAOSA-O	1	0	488.564	2.859	40	30		JFEBRO
COc1c2c(cc3c1[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N+](C)(CC(N)=O)CC3)OCO2	ZINC000001818337	553992682	/nfs/dbraw/zinc/99/26/82/553992682.db2.gz	WPYCUHCFLWDFDL-KZQYXEPFSA-O	1	0	488.564	2.859	40	30		JFEBRO
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)C[C@H]1OC	ZINC000035982581	522650214	/nfs/dbraw/zinc/65/02/14/522650214.db2.gz	NGYYJZPVJRGOGG-AECOYVPUSA-N	1	0	468.550	2.653	40	30		JFEBRO
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)C[C@@H]1OC	ZINC000016750511	556157264	/nfs/dbraw/zinc/15/72/64/556157264.db2.gz	NGYYJZPVJRGOGG-GNOCETLISA-N	1	0	468.550	2.653	40	30		JFEBRO
COC(=O)C[n+]1c(CN2CCOCC2)nc2ccc(Br)cc2c1-c1ccccc1	ZINC000095618964	569728245	/nfs/dbraw/zinc/72/82/45/569728245.db2.gz	VCISRJNHRJCZQP-UHFFFAOYSA-N	1	0	457.348	2.957	40	30		JFEBRO
C[N@@H+]1CCC[C@@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	ZINC000118915710	569863060	/nfs/dbraw/zinc/86/30/60/569863060.db2.gz	FMTCXQTXVCANEY-LAGINCEBSA-N	1	0	487.637	2.674	40	30	in-vitro	JFEBRO
CC(C)(C)OC(=O)N1CC[NH2+]CCN(OC(=O)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1	ZINC000012359203	518810393	/nfs/dbraw/zinc/81/03/93/518810393.db2.gz	HPGPRCORCGDUIY-UHFFFAOYSA-N	1	0	472.627	2.870	40	30		JFEBRO
C=CCn1c2nnc(SCC(=O)NC[C@@H](c3ccccc3)[NH+](C)C)n2c2ccccc2c1=O	ZINC000032638422	556457414	/nfs/dbraw/zinc/45/74/14/556457414.db2.gz	UAHKHSOXLGOHED-FQEVSTJZSA-N	1	0	462.579	2.741	40	30		JFEBRO
C=CCn1c2nnc(SCC(=O)NC[C@H](C3CCCCC3)[NH+](C)C)n2c2ccccc2c1=O	ZINC000032927965	556544894	/nfs/dbraw/zinc/54/48/94/556544894.db2.gz	HOOWUBBZQCWRNJ-HXUWFJFHSA-N	1	0	468.627	2.949	40	30		JFEBRO
COc1ccc(CCNC(=O)[C@H]2CCC(NCCc3ccc(OC)c(OC)c3)=[NH+]2)cc1OC	ZINC000005722900	523914424	/nfs/dbraw/zinc/91/44/24/523914424.db2.gz	QPPBYFSCNRAUAR-LJQANCHMSA-N	1	0	455.555	2.773	40	30		JFEBRO
C#CC1(OC[C@@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CCCCC1	ZINC000022917942	555971927	/nfs/dbraw/zinc/97/19/27/555971927.db2.gz	MNYVWKHKCGOJOS-QHCPKHFHSA-N	1	0	489.616	2.767	40	30		JFEBRO
CCCC[NH+](CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)NNC(=S)NN	ZINC000016957725	556188858	/nfs/dbraw/zinc/18/88/58/556188858.db2.gz	FTGRUBGTMGYPGB-DNPFKWNUSA-N	1	0	496.594	2.674	40	30		JFEBRO
CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@H]1C(C#N)C(=O)NCC(F)(F)F	ZINC000253476170	570099576	/nfs/dbraw/zinc/09/95/76/570099576.db2.gz	WFZRONKPJVZNAO-DXIQSLLYSA-N	1	0	497.587	2.845	40	30		JFEBRO
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)C[C@H]1OC	ZINC000016750508	556157273	/nfs/dbraw/zinc/15/72/73/556157273.db2.gz	NGYYJZPVJRGOGG-XFEAKLGESA-N	1	0	468.550	2.653	40	30		JFEBRO
CCCC[NH+](CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)NNC(=S)NN	ZINC000017211480	556241846	/nfs/dbraw/zinc/24/18/46/556241846.db2.gz	FTGRUBGTMGYPGB-SGMWPGOQSA-N	1	0	496.594	2.674	40	30		JFEBRO
O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000026442256	556253844	/nfs/dbraw/zinc/25/38/44/556253844.db2.gz	UPPHQONSKKOYID-UHFFFAOYSA-O	1	0	453.334	2.869	40	30		JFEBRO
C[N@@H+]1CCC[C@@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)C1	ZINC000118915709	569863020	/nfs/dbraw/zinc/86/30/20/569863020.db2.gz	FMTCXQTXVCANEY-LAODKAIFSA-N	1	0	487.637	2.674	40	30	in-vitro	JFEBRO
C[N@@H+]1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	ZINC000118915712	569863028	/nfs/dbraw/zinc/86/30/28/569863028.db2.gz	FMTCXQTXVCANEY-YKZQPAGOSA-N	1	0	487.637	2.674	40	30	in-vitro	JFEBRO
CCN1C(=O)[C@H](CNc2cccc(CC[NH+]3CCCC3)c2)S[C@@H]1C(C#N)C(=O)NCC(F)(F)F	ZINC000205769897	569874292	/nfs/dbraw/zinc/87/42/92/569874292.db2.gz	WFZRONKPJVZNAO-CNNODRBYSA-N	1	0	497.587	2.845	40	30		JFEBRO
CCCC[NH+](CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(C)NNC(=S)NN	ZINC000005809924	554494160	/nfs/dbraw/zinc/49/41/60/554494160.db2.gz	FTGRUBGTMGYPGB-GCMSVZMUSA-N	1	0	496.594	2.674	40	30		JFEBRO
C=CCn1c2nnc(SCC(=O)NC[C@H](c3ccccc3)[NH+](C)C)n2c2ccccc2c1=O	ZINC000032638423	556457392	/nfs/dbraw/zinc/45/73/92/556457392.db2.gz	UAHKHSOXLGOHED-HXUWFJFHSA-N	1	0	462.579	2.741	40	30		JFEBRO
C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)CC1	ZINC000059489992	569606020	/nfs/dbraw/zinc/60/60/20/569606020.db2.gz	BOXVETVYRDHKFR-UHFFFAOYSA-N	1	0	472.571	2.599	40	30		JFEBRO
O=C1c2[nH]cc3c2C(=[NH+]CC3)C2=C1NCCC21C=C(Br)C(=O)C(Br)=C1	ZINC000001618507	194129612	/nfs/dbraw/zinc/12/96/12/194129612.db2.gz	IWHQWCUADMOONN-UHFFFAOYSA-N	1	0	463.129	2.930	40	30		JFEBRO
CCOC(=O)/C(=C/NN1CCCN2CCC[NH+]=C21)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl	ZINC000101347730	569794036	/nfs/dbraw/zinc/79/40/36/569794036.db2.gz	OSPGRBFPENPVHJ-ACCUITESSA-N	1	0	470.313	2.803	40	30		JFEBRO
CC[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccc(OC)cc2)CC1	ZINC000016757180	521700975	/nfs/dbraw/zinc/70/09/75/521700975.db2.gz	OWPWRGIQUXPYAW-OAQYLSRUSA-N	1	0	458.566	2.746	40	30		JFEBRO
C#CC1(OC[C@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CCCCC1	ZINC000022917937	555971883	/nfs/dbraw/zinc/97/18/83/555971883.db2.gz	MNYVWKHKCGOJOS-HSZRJFAPSA-N	1	0	489.616	2.767	40	30		JFEBRO
C=CCn1c2nnc(SCC(=O)NC[C@@H](C3CCCCC3)[NH+](C)C)n2c2ccccc2c1=O	ZINC000032927963	556544918	/nfs/dbraw/zinc/54/49/18/556544918.db2.gz	HOOWUBBZQCWRNJ-FQEVSTJZSA-N	1	0	468.627	2.949	40	30		JFEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)OCO3)C1	ZINC000008817275	523363823	/nfs/dbraw/zinc/36/38/23/523363823.db2.gz	WDCOVTZGGYQYCJ-RMKNXTFCSA-N	1	0	469.470	2.904	40	30		JFEBRO
COc1ccc(CCNC(=O)[C@@H]2CCC(NCCc3ccc(OC)c(OC)c3)=[NH+]2)cc1OC	ZINC000008653262	523914335	/nfs/dbraw/zinc/91/43/35/523914335.db2.gz	QPPBYFSCNRAUAR-IBGZPJMESA-N	1	0	455.555	2.773	40	30		JFEBRO
C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)CC1	ZINC000059489994	569606066	/nfs/dbraw/zinc/60/60/66/569606066.db2.gz	BOTFEWFQHJEKSO-UHFFFAOYSA-N	1	0	486.598	2.595	40	30		JFEBRO
CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCC[NH+](C)C	ZINC000030880293	291482785	/nfs/dbraw/zinc/48/27/85/291482785.db2.gz	NFMLSKNMPXPGEL-FUDKSRODSA-N	1	0	460.644	2.759	40	30	biogenic,in-vitro	JFEBRO
COC1=CC=C([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)C[C@@H]1OC	ZINC000170597655	569872732	/nfs/dbraw/zinc/87/27/32/569872732.db2.gz	NGYYJZPVJRGOGG-XFEVJDRUSA-N	1	0	468.550	2.653	40	30		JFEBRO