smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc2c(c1)[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]1CC2	ZINC000040676773	174373823	/nfs/dbraw/zinc/37/38/23/174373823.db2.gz	NKONARVCMJMDHP-AZUAARDMSA-N	1	1	288.394	3.720	1	30		CHEFMO
C#CC1([NH2+]Cc2coc(-c3ccc(F)cc3)n2)CCCCC1	ZINC000072184917	176335121	/nfs/dbraw/zinc/33/51/21/176335121.db2.gz	XWHBYLUXGUVGLM-UHFFFAOYSA-N	1	1	298.361	3.906	1	30		CHEFMO
CCCC[N@@H+](CC)CC#CC#Cc1ccc(Cl)cc1	ZINC000103242472	185818893	/nfs/dbraw/zinc/81/88/93/185818893.db2.gz	MWUIPCMAANJBDH-UHFFFAOYSA-N	1	1	273.807	3.817	1	30		CHEFMO
CC[N@H+]1CCCC[C@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045339811	175361238	/nfs/dbraw/zinc/36/12/38/175361238.db2.gz	MISZWHWZAMJUTR-INIZCTEOSA-N	1	1	281.403	3.847	1	30		CHEFMO
C=CC[N@H+]1CCC[C@@]2(c3cccc(OC)c3)CC[C@@H]1C2	ZINC000040670418	174368546	/nfs/dbraw/zinc/36/85/46/174368546.db2.gz	HMGNOXAALIBRPX-SJLPKXTDSA-N	1	1	271.404	3.767	1	30		CHEFMO
CCN(CC)c1ccc(C=[NH+]Nc2cccc(C)c2)c(O)c1	ZINC000004867213	260016527	/nfs/dbraw/zinc/01/65/27/260016527.db2.gz	UJOCDIJCGVFGHE-CPNJWEJPSA-N	1	1	297.402	3.993	1	30		CHEFMO
C=CC[C@@]1(C)C[C@]2(C)C[C@@H](Cc3ccccc32)[N@@H+]1C	ZINC000040373545	174249335	/nfs/dbraw/zinc/24/93/35/174249335.db2.gz	SXRFGJMBHBYIEE-NJAFHUGGSA-N	1	1	255.405	3.929	1	30		CHEFMO
C#CC(CC)(CC)[NH2+]Cc1coc(-c2ccc(C)cc2)n1	ZINC000072101373	176316114	/nfs/dbraw/zinc/31/61/14/176316114.db2.gz	ACXDGUDVPXPNSG-UHFFFAOYSA-N	1	1	282.387	3.932	1	30		CHEFMO
COc1ccc2c(NN=Cc3ccccc3F)cc[nH+]c2c1	ZINC000045167552	175319462	/nfs/dbraw/zinc/31/94/62/175319462.db2.gz	IYOHVCYGVKHGKW-RGVLZGJSSA-N	1	1	295.317	3.829	1	30		CHEFMO
C#CC1([NH2+]Cc2coc(-c3cccc(F)c3)n2)CCCCC1	ZINC000072181869	176335132	/nfs/dbraw/zinc/33/51/32/176335132.db2.gz	LLBCNQNHFDFYKN-UHFFFAOYSA-N	1	1	298.361	3.906	1	30		CHEFMO
C=CC[C@]1(C)C[C@@]2(C)C[C@H](Cc3ccccc32)[N@@H+]1C	ZINC000095558381	185009517	/nfs/dbraw/zinc/00/95/17/185009517.db2.gz	SXRFGJMBHBYIEE-CGTJXYLNSA-N	1	1	255.405	3.929	1	30		CHEFMO
C[N@H+]1CCCC[C@]1(C)CCc1c[nH]c2ccc(C#N)cc12	ZINC000045374169	175365241	/nfs/dbraw/zinc/36/52/41/175365241.db2.gz	ODTMVRFUHYNXGM-GOSISDBHSA-N	1	1	281.403	3.847	1	30		CHEFMO
CC[N@@H+](C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc21	ZINC000038879083	174158791	/nfs/dbraw/zinc/15/87/91/174158791.db2.gz	NBVANEHIKFOMLI-CABCVRRESA-N	1	1	281.403	3.875	1	30		CHEFMO
CCCCCCCC[N@H+]1CCc2cc(O)c(O)cc2C1	ZINC000043544034	175064167	/nfs/dbraw/zinc/06/41/67/175064167.db2.gz	JZCWYPIFDZOIPZ-UHFFFAOYSA-N	1	1	277.408	3.816	1	30		CHEFMO
C[N@H+]1CCCC[C@@]1(C)CCc1c[nH]c2ccc(C#N)cc12	ZINC000045374172	175365574	/nfs/dbraw/zinc/36/55/74/175365574.db2.gz	ODTMVRFUHYNXGM-SFHVURJKSA-N	1	1	281.403	3.847	1	30		CHEFMO
COc1ccc2c(NN=Cc3cccc(F)c3)cc[nH+]c2c1	ZINC000064245690	525606836	/nfs/dbraw/zinc/60/68/36/525606836.db2.gz	KOKCWEQHXFASOM-JAIQZWGSSA-N	1	1	295.317	3.829	1	30		CHEFMO
C=CC[C@@]1(C)C[C@@]2(C)C[C@H](Cc3ccccc32)[N@@H+]1C	ZINC000040373549	174249033	/nfs/dbraw/zinc/24/90/33/174249033.db2.gz	SXRFGJMBHBYIEE-JQHSSLGASA-N	1	1	255.405	3.929	1	30		CHEFMO
C#CC(CC)(CC)[NH2+]Cc1coc(-c2ccc(OC)cc2)n1	ZINC000072179869	176334681	/nfs/dbraw/zinc/33/46/81/176334681.db2.gz	JUQXIYUXJXXTLZ-UHFFFAOYSA-N	1	1	298.386	3.632	1	30		CHEFMO
C[N@@H+]1C[C@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c43)C[C@@H]21	ZINC000005700016	560202715	/nfs/dbraw/zinc/20/27/15/560202715.db2.gz	JKAHWGPTNVUTNB-GMXABZIVSA-N	1	1	299.805	3.695	1	30	in-vitro	CHEFMO
C[N@H+]1C[C@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c43)C[C@@H]21	ZINC000005700016	560202716	/nfs/dbraw/zinc/20/27/16/560202716.db2.gz	JKAHWGPTNVUTNB-GMXABZIVSA-N	1	1	299.805	3.695	1	30	in-vitro	CHEFMO
Cc1cc(NN=Cc2ccccc2F)c2cccc(C)c2[nH+]1	ZINC000045192220	175326812	/nfs/dbraw/zinc/32/68/12/175326812.db2.gz	JHWARWLYQFOPNT-RGVLZGJSSA-N	1	1	293.345	3.859	1	30		CHEFMO
C[N@@H+]1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c43)C[C@@H]21	ZINC000005700050	560202728	/nfs/dbraw/zinc/20/27/28/560202728.db2.gz	JKAHWGPTNVUTNB-WBIUFABUSA-N	1	1	299.805	3.695	1	30	in-vitro	CHEFMO
C[N@H+]1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c43)C[C@@H]21	ZINC000005700050	560202729	/nfs/dbraw/zinc/20/27/29/560202729.db2.gz	JKAHWGPTNVUTNB-WBIUFABUSA-N	1	1	299.805	3.695	1	30	in-vitro	CHEFMO
C#CC1([NH2+]Cc2coc(-c3cccs3)n2)CCCCC1	ZINC000072183249	176335216	/nfs/dbraw/zinc/33/52/16/176335216.db2.gz	QVRKMLRIKAKDNP-UHFFFAOYSA-N	1	1	286.400	3.829	1	30		CHEFMO
C=CC[N@H+]1CCc2ccsc2[C@H]1c1ccccc1	ZINC000028245240	171553792	/nfs/dbraw/zinc/55/37/92/171553792.db2.gz	UBDQPOLNVONQDR-OAHLLOKOSA-N	1	1	255.386	3.882	1	30		CHEFMO
C=CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1	ZINC000038930102	174159793	/nfs/dbraw/zinc/15/97/93/174159793.db2.gz	TUNDIRUBCYUYEE-SFHVURJKSA-N	1	1	273.444	3.877	1	30		CHEFMO
Cc1cc(NN=Cc2ccc(F)cc2)c2cccc(C)c2[nH+]1	ZINC000045231178	175334921	/nfs/dbraw/zinc/33/49/21/175334921.db2.gz	UXSYEGUNPVPZFS-RGVLZGJSSA-N	1	1	293.345	3.859	1	30		CHEFMO
COc1ccc2c(NN=Cc3cccc(F)c3)cc[nH+]c2c1	ZINC000045319283	175359045	/nfs/dbraw/zinc/35/90/45/175359045.db2.gz	KOKCWEQHXFASOM-RGVLZGJSSA-N	1	1	295.317	3.829	1	30		CHEFMO
Cc1cc(NN=Cc2cccc(F)c2)c2cccc(C)c2[nH+]1	ZINC000045168033	175319613	/nfs/dbraw/zinc/31/96/13/175319613.db2.gz	BNYUFMUCSQJBKB-RGVLZGJSSA-N	1	1	293.345	3.859	1	30		CHEFMO
COc1ccc2c(NN=Cc3ccc(F)cc3)cc[nH+]c2c1	ZINC000045202233	175327083	/nfs/dbraw/zinc/32/70/83/175327083.db2.gz	IWBBRQGTQGIFFU-RGVLZGJSSA-N	1	1	295.317	3.829	1	30		CHEFMO
C(#Cc1cccnc1)CC[N@@H+]1CC=C(c2cccs2)CC1	ZINC000052604067	518369101	/nfs/dbraw/zinc/36/91/01/518369101.db2.gz	JLTOBYGAYFPXPN-UHFFFAOYSA-N	1	1	294.423	3.674	1	30		CHEFMO
Cc1cc(NN=Cc2ccc(F)cc2)c2ccc(F)cc2[nH+]1	ZINC000045302755	175355693	/nfs/dbraw/zinc/35/56/93/175355693.db2.gz	UWSSCGUTCBQYKL-KEBDBYFISA-N	1	1	297.308	3.689	1	30		CHEFMO
CC[N@H+]1CCCC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045339809	175361130	/nfs/dbraw/zinc/36/11/30/175361130.db2.gz	MISZWHWZAMJUTR-MRXNPFEDSA-N	1	1	281.403	3.847	1	30		CHEFMO
Cc1cc(NN=Cc2cccc(F)c2)c2ccc(F)cc2[nH+]1	ZINC000045227834	175333230	/nfs/dbraw/zinc/33/32/30/175333230.db2.gz	XDHMWXGBJZUUCZ-KEBDBYFISA-N	1	1	297.308	3.689	1	30		CHEFMO
C=CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](C)CC3	ZINC000005966712	170163860	/nfs/dbraw/zinc/16/38/60/170163860.db2.gz	IYHHLLSUHOSSMN-DFQSSKMNSA-N	1	1	297.442	3.940	1	30		CHEFMO
N#Cc1ccc([C@H]2CCCCc3c[nH+]cn32)c(Cl)c1	ZINC000035283666	172102004	/nfs/dbraw/zinc/10/20/04/172102004.db2.gz	PMGYBDAXJPXXFO-OAHLLOKOSA-N	1	1	271.751	3.724	1	30		CHEFMO
C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)[N@@H+](C)CC3	ZINC000045366499	175363114	/nfs/dbraw/zinc/36/31/14/175363114.db2.gz	BWQTWPFTINQQEK-QGZVFWFLSA-N	1	1	291.394	3.873	1	30	in-vitro	CHEFMO
C=CC[N@@H+]1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13	ZINC000000001609	560176530	/nfs/dbraw/zinc/17/65/30/560176530.db2.gz	OZYUPQUCAUTOBP-BHIYHBOVSA-N	1	1	283.415	3.637	1	30	in-vitro	CHEFMO