smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1	ZINC000067870674	518743393	/nfs/dbraw/zinc/74/33/93/518743393.db2.gz	PHHDTGRXNWWZOH-XYJFISCASA-N	1	1	397.972	2.447	40	30	biogenic,in-vitro	GEEBMO
CC[NH+](CC)c1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319315	520913306	/nfs/dbraw/zinc/91/33/06/520913306.db2.gz	WEKXTEOULOHBDB-IKQYZECCSA-N	1	1	395.550	2.463	40	30		GEEBMO
CNC(=N)NN=C(C)c1ccc2c(c1)Cc1cc(C(C)=NNC(=[NH2+])NC)ccc1-2	ZINC000008648930	204281686	/nfs/dbraw/zinc/28/16/86/204281686.db2.gz	HJPFJSMRJYXDET-KTDSDSLMSA-N	1	1	390.495	2.193	40	30		GEEBMO
N#Cc1ccc(C[NH2+]C2(Cc3cc(C(=O)N4CCCCC4)on3)COC2)cc1	ZINC000067898485	560049927	/nfs/dbraw/zinc/04/99/27/560049927.db2.gz	LVLZBPOCEBEIRP-UHFFFAOYSA-N	1	1	380.448	2.274	40	30	biogenic,in-vitro	GEEBMO
C=CCNC(=O)C[N@@H+]1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)C1CC1	ZINC000019016052	570282139	/nfs/dbraw/zinc/28/21/39/570282139.db2.gz	NAOZFCSIJPUPGG-VAMGGRTRSA-N	1	1	385.483	2.154	40	30		GEEBMO
N#Cc1cccc(C[N@@H+]2CC[C@@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)c1	ZINC000306134672	206203096	/nfs/dbraw/zinc/20/30/96/206203096.db2.gz	NVBMEBOZOJPKOP-JOCHJYFZSA-N	1	1	391.475	2.238	40	30		GEEBMO
C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@@H+](Cc2ccccc2)CC1	ZINC000072341158	570971957	/nfs/dbraw/zinc/97/19/57/570971957.db2.gz	NPRFBTDYOCMBDL-UHFFFAOYSA-N	1	1	388.471	2.371	40	30		GEEBMO
CNC(=N)NN=C(C)c1ccc2c(c1)Cc1cc(C(C)=NNC(=[NH2+])NC)ccc1-2	ZINC000008648929	204282356	/nfs/dbraw/zinc/28/23/56/204282356.db2.gz	HJPFJSMRJYXDET-MKMZHBJZSA-N	1	1	390.495	2.193	40	30		GEEBMO
C=C[C@H]1C[N@@H+]2CC[C@]3(c4ccccc4NC3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000033754036	206101194	/nfs/dbraw/zinc/10/11/94/206101194.db2.gz	MUVGVMUWMAGNSY-VKCGGMIFSA-N	1	1	382.460	2.476	40	30	biogenic,in-vitro	GEEBMO
C[N@@H+]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1	ZINC000408580496	529811980	/nfs/dbraw/zinc/81/19/80/529811980.db2.gz	BYIPWZYMFSSCBW-UHFFFAOYSA-N	1	1	395.532	2.368	40	30		GEEBMO
C[N@H+]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1	ZINC000408580496	529811981	/nfs/dbraw/zinc/81/19/81/529811981.db2.gz	BYIPWZYMFSSCBW-UHFFFAOYSA-N	1	1	395.532	2.368	40	30		GEEBMO
C=CCc1ccccc1OC[C@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217435452	570369631	/nfs/dbraw/zinc/36/96/31/570369631.db2.gz	DVYHLTNLJQXMEO-DFQSSKMNSA-N	1	1	380.488	2.436	40	30		GEEBMO
C[N@H+]1C[C@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	ZINC000585102781	570931064	/nfs/dbraw/zinc/93/10/64/570931064.db2.gz	HLPKBRXZDZOAKG-DENIHFKCSA-N	1	1	382.508	2.462	40	30		GEEBMO
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3Cc2cccc(C)c2)n(C)c1=O	ZINC000010335245	206384145	/nfs/dbraw/zinc/38/41/45/206384145.db2.gz	JFTVEKJUATUCQJ-OAHLLOKOSA-N	1	1	392.463	2.348	40	30		GEEBMO
C=CC[NH+]1CCN([C@@H](CCCC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	ZINC000019502154	518868588	/nfs/dbraw/zinc/86/85/88/518868588.db2.gz	BVRPWQRCVPLBAT-SFHVURJKSA-N	1	1	398.511	2.485	40	30		GEEBMO
C=C(C)CN1CC[NH+](Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	ZINC000023089284	570297628	/nfs/dbraw/zinc/29/76/28/570297628.db2.gz	JVWWBGHYYOSEOF-UHFFFAOYSA-N	1	1	396.535	2.194	40	30		GEEBMO
C[N@H+]1C[C@@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	ZINC000585102782	570931045	/nfs/dbraw/zinc/93/10/45/570931045.db2.gz	HLPKBRXZDZOAKG-SIKLNZKXSA-N	1	1	382.508	2.462	40	30		GEEBMO
CC[NH+](CC)c1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319317	520913520	/nfs/dbraw/zinc/91/35/20/520913520.db2.gz	WEKXTEOULOHBDB-NLZFIBQQSA-N	1	1	395.550	2.463	40	30		GEEBMO
C#CCC[NH+]1CCN(Cc2c(C)n(CC(=O)NC3CC3)c3ccccc23)CC1	ZINC000019581893	518248229	/nfs/dbraw/zinc/24/82/29/518248229.db2.gz	IPLFEOOYHUWNSX-UHFFFAOYSA-N	1	1	378.520	2.369	40	30		GEEBMO
CCn1c(=O)c2c3c(sc2n(CC#N)c1=O)C[N@H+](Cc1ccccc1)CC3	ZINC000019819684	523104637	/nfs/dbraw/zinc/10/46/37/523104637.db2.gz	WWSOHGGIRQHHFA-UHFFFAOYSA-N	1	1	380.473	2.326	40	30		GEEBMO
CCn1c(=O)c2c3c(sc2n(CC#N)c1=O)C[N@@H+](Cc1ccccc1)CC3	ZINC000019819684	523104648	/nfs/dbraw/zinc/10/46/48/523104648.db2.gz	WWSOHGGIRQHHFA-UHFFFAOYSA-N	1	1	380.473	2.326	40	30		GEEBMO
C=CCc1ccccc1OC[C@@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217435529	570369757	/nfs/dbraw/zinc/36/97/57/570369757.db2.gz	DVYHLTNLJQXMEO-SXLOBPIMSA-N	1	1	380.488	2.436	40	30		GEEBMO
CC[NH+]1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	ZINC000019527885	206252592	/nfs/dbraw/zinc/25/25/92/206252592.db2.gz	KQRSRSPYKAGJMW-UHFFFAOYSA-N	1	1	385.471	2.445	40	30		GEEBMO
Cc1noc(C)c1CN1C[C@@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000585104531	570710775	/nfs/dbraw/zinc/71/07/75/570710775.db2.gz	PCBSEFXLIBQLMN-QFIPXVFZSA-N	1	1	394.475	2.414	40	30		GEEBMO
C[N@H+]1C[C@@H](COCc2ccccn2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	ZINC000585102654	570931121	/nfs/dbraw/zinc/93/11/21/570931121.db2.gz	DZJXOEFEJYMPLK-PGRDOPGGSA-N	1	1	382.508	2.462	40	30		GEEBMO
C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1	ZINC000020503814	518743023	/nfs/dbraw/zinc/74/30/23/518743023.db2.gz	AJDLTCMJPYUEEH-GBESFXJTSA-N	1	1	377.554	2.102	40	30	biogenic,in-vitro	GEEBMO
C#CCCN1CC[NH+](Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1	ZINC000022588804	518248455	/nfs/dbraw/zinc/24/84/55/518248455.db2.gz	HZHORFKMNWWWNR-UHFFFAOYSA-N	1	1	378.520	2.405	40	30		GEEBMO
N#Cc1ccc(C[N@@H+]2CCOC[C@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1	ZINC000585103385	570710734	/nfs/dbraw/zinc/71/07/34/570710734.db2.gz	DTJPLLGBKQMXRC-HXUWFJFHSA-N	1	1	382.489	2.266	40	30		GEEBMO
CC[NH+](CC)c1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319313	520913594	/nfs/dbraw/zinc/91/35/94/520913594.db2.gz	WEKXTEOULOHBDB-ZNDAWEQMSA-N	1	1	395.550	2.463	40	30		GEEBMO
N#Cc1ccc(C[N@@H+]2CCOC[C@@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1	ZINC000585103375	570711007	/nfs/dbraw/zinc/71/10/07/570711007.db2.gz	DTJPLLGBKQMXRC-FQEVSTJZSA-N	1	1	382.489	2.266	40	30		GEEBMO
CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CC[N@H+](Cc3cccc(C#N)c3)C2)C1	ZINC000096225908	211319239	/nfs/dbraw/zinc/31/92/39/211319239.db2.gz	GQMRKSKAMNZVMN-JOCHJYFZSA-N	1	1	389.459	2.333	40	30		GEEBMO
CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CC[N@@H+](Cc3cccc(C#N)c3)C2)C1	ZINC000096225908	211319243	/nfs/dbraw/zinc/31/92/43/211319243.db2.gz	GQMRKSKAMNZVMN-JOCHJYFZSA-N	1	1	389.459	2.333	40	30		GEEBMO
CC[NH+](CC)c1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319320	520913535	/nfs/dbraw/zinc/91/35/35/520913535.db2.gz	WEKXTEOULOHBDB-YLIMMAJMSA-N	1	1	395.550	2.463	40	30		GEEBMO
N#Cc1cccc(C[N@@H+]2CC[C@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)c1	ZINC000306134673	212051949	/nfs/dbraw/zinc/05/19/49/212051949.db2.gz	NVBMEBOZOJPKOP-QFIPXVFZSA-N	1	1	391.475	2.238	40	30		GEEBMO
COc1cc(N2CC[NH+]([C@@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc(OC)c1OC	ZINC000100964790	532956735	/nfs/dbraw/zinc/95/67/35/532956735.db2.gz	FZLMMWWFYISYBV-OLJHVQJXSA-N	1	1	375.469	2.463	40	30		GEEBMO
Cc1noc(C)c1CN1C[C@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000585104530	570710692	/nfs/dbraw/zinc/71/06/92/570710692.db2.gz	PCBSEFXLIBQLMN-JOCHJYFZSA-N	1	1	394.475	2.414	40	30		GEEBMO
C=CC[NH+]1CCN([C@H](CCCC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	ZINC000019502153	570927198	/nfs/dbraw/zinc/92/71/98/570927198.db2.gz	BVRPWQRCVPLBAT-GOSISDBHSA-N	1	1	398.511	2.485	40	30		GEEBMO
CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CC[N@H+](Cc3cccc(C#N)c3)C2)C1	ZINC000096225909	211320271	/nfs/dbraw/zinc/32/02/71/211320271.db2.gz	GQMRKSKAMNZVMN-QFIPXVFZSA-N	1	1	389.459	2.333	40	30		GEEBMO
CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CC[N@@H+](Cc3cccc(C#N)c3)C2)C1	ZINC000096225909	211320278	/nfs/dbraw/zinc/32/02/78/211320278.db2.gz	GQMRKSKAMNZVMN-QFIPXVFZSA-N	1	1	389.459	2.333	40	30		GEEBMO
COc1cc(N2CC[NH+]([C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc(OC)c1OC	ZINC000100964787	532957559	/nfs/dbraw/zinc/95/75/59/532957559.db2.gz	FZLMMWWFYISYBV-CKRJXCAQSA-N	1	1	375.469	2.463	40	30		GEEBMO
N#Cc1ccc(N2C[C@]3(COCC[N@H+](Cc4cccs4)C3)OCC2=O)cc1	ZINC000096240137	136185601	/nfs/dbraw/zinc/18/56/01/136185601.db2.gz	JTNHGZNJPLJOPZ-HXUWFJFHSA-N	1	1	383.473	2.254	40	30		GEEBMO
N#Cc1ccc(N2C[C@]3(COCC[N@@H+](Cc4cccs4)C3)OCC2=O)cc1	ZINC000096240137	136185602	/nfs/dbraw/zinc/18/56/02/136185602.db2.gz	JTNHGZNJPLJOPZ-HXUWFJFHSA-N	1	1	383.473	2.254	40	30		GEEBMO
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3Cc2cccc(C)c2)n(C)c1=O	ZINC000010335252	209332742	/nfs/dbraw/zinc/33/27/42/209332742.db2.gz	JFTVEKJUATUCQJ-HNNXBMFYSA-N	1	1	392.463	2.348	40	30		GEEBMO
COc1ccc(CN2C(=O)CO[C@H]3C[N@@H+](Cc4cccc(C#N)c4)C[C@H]32)cc1	ZINC000067897210	222167172	/nfs/dbraw/zinc/16/71/72/222167172.db2.gz	HIDBYSYRNRCXIZ-RTWAWAEBSA-N	1	1	377.444	2.179	40	30	biogenic,in-vitro	GEEBMO
COc1ccc(CN2C(=O)CO[C@H]3C[N@H+](Cc4cccc(C#N)c4)C[C@H]32)cc1	ZINC000067897210	222167176	/nfs/dbraw/zinc/16/71/76/222167176.db2.gz	HIDBYSYRNRCXIZ-RTWAWAEBSA-N	1	1	377.444	2.179	40	30	biogenic,in-vitro	GEEBMO
C=CCN(c1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224374471	570398414	/nfs/dbraw/zinc/39/84/14/570398414.db2.gz	MWFIAXIFZOQTOF-UHFFFAOYSA-N	1	1	399.516	2.456	40	30		GEEBMO
CC[NH+]1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	ZINC000019527884	212106041	/nfs/dbraw/zinc/10/60/41/212106041.db2.gz	VHKFRABCNGUGAB-UHFFFAOYSA-N	1	1	385.471	2.445	40	30		GEEBMO
C=C[C@H]1C[N@@H+]2CC[C@@]3(c4ccccc4NC3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000033830335	212110657	/nfs/dbraw/zinc/11/06/57/212110657.db2.gz	MUVGVMUWMAGNSY-KAXDATADSA-N	1	1	382.460	2.476	40	30	biogenic,in-vitro	GEEBMO
N#Cc1ccc(N2C[C@@]3(COCC[N@H+](Cc4cccs4)C3)OCC2=O)cc1	ZINC000096240138	136185561	/nfs/dbraw/zinc/18/55/61/136185561.db2.gz	JTNHGZNJPLJOPZ-FQEVSTJZSA-N	1	1	383.473	2.254	40	30		GEEBMO
N#Cc1ccc(N2C[C@@]3(COCC[N@@H+](Cc4cccs4)C3)OCC2=O)cc1	ZINC000096240138	136185562	/nfs/dbraw/zinc/18/55/62/136185562.db2.gz	JTNHGZNJPLJOPZ-FQEVSTJZSA-N	1	1	383.473	2.254	40	30		GEEBMO
C#CCOc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1OC	ZINC000019291458	212104391	/nfs/dbraw/zinc/10/43/91/212104391.db2.gz	XTCGLBBQXATSQB-VSOVRNOCSA-N	1	1	381.476	2.455	40	30		GEEBMO