smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCN1C(=O)[C@@H]2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@H](C1=O)C2(C)C	ZINC000003781315	561682345	/nfs/dbraw/zinc/68/23/45/561682345.db2.gz	BXNRTMZZILHVNJ-ZRZAMGCNSA-N	0	1	512.651	2.394	10	0	in-man	KEAEMN
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)OC1=O	ZINC000003935276	561688339	/nfs/dbraw/zinc/68/83/39/561688339.db2.gz	JZRFAIHFMIECQR-AJISXOSTSA-N	0	1	742.915	2.438	10	0		KEAEMN
Cn1c2nnc(CCC(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)n2c2ccccc2c1=O	ZINC000009968886	553321864	/nfs/dbraw/zinc/32/18/64/553321864.db2.gz	RCCVOCNNOWSDHJ-UHFFFAOYSA-N	0	1	508.026	2.496	10	0		KEAEMN
Cc1ccc(C)c(N2CCN(CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4C)CC2)c1	ZINC000009968891	553321885	/nfs/dbraw/zinc/32/18/85/553321885.db2.gz	GOFTVKZOSTZYHZ-UHFFFAOYSA-N	0	1	501.635	2.459	10	0		KEAEMN
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCOc2ccccc2)CC1	ZINC000012545363	561711187	/nfs/dbraw/zinc/71/11/87/561711187.db2.gz	ZJHNCXZDJCZTCU-UHFFFAOYSA-N	0	1	502.637	2.257	10	0		KEAEMN
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	ZINC000014952151	553522389	/nfs/dbraw/zinc/52/23/89/553522389.db2.gz	YDOTUXAWKBPQJW-JJANYQHSSA-N	0	1	575.710	2.430	10	0	in-vitro	KEAEMN
COC1=C[C@]23CCC[N@H+]2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)[O-])OCO4	ZINC000015267585	553530341	/nfs/dbraw/zinc/53/03/41/553530341.db2.gz	LRNKGNYRSLLFRU-KSZYUSJVSA-N	0	1	531.602	2.492	10	0	in-vitro	KEAEMN
NS(=O)(=O)N1CCN(C2CN(CC[C@@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	ZINC000027563720	561871453	/nfs/dbraw/zinc/87/14/53/561871453.db2.gz	OQXJUJDDCWHRLA-DEOSSOPVSA-N	0	1	544.549	2.159	10	0		KEAEMN
NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	ZINC000027563722	561871494	/nfs/dbraw/zinc/87/14/94/561871494.db2.gz	OQXJUJDDCWHRLA-XMMPIXPASA-N	0	1	544.549	2.159	10	0		KEAEMN
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	ZINC000059213491	554385554	/nfs/dbraw/zinc/38/55/54/554385554.db2.gz	YYWXOXLDOMRDHW-SDMXVIBFSA-N	0	1	575.710	2.430	10	0	in-vitro	KEAEMN
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	ZINC000064633860	554513340	/nfs/dbraw/zinc/51/33/40/554513340.db2.gz	YYWXOXLDOMRDHW-XUXDENHJSA-N	0	1	575.710	2.430	10	0	in-vitro	KEAEMN
CCn1cc(C(=O)N2CCN(CC(C)C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	ZINC000067337329	554531098	/nfs/dbraw/zinc/53/10/98/554531098.db2.gz	KQOCTNVURHVMSF-UHFFFAOYSA-N	0	1	523.103	2.481	10	0		KEAEMN
CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077292133	553659347	/nfs/dbraw/zinc/65/93/47/553659347.db2.gz	SHPCNVYTZHMNHD-DYPKEHDCSA-N	0	1	614.673	2.184	10	0	in-vitro	KEAEMN
O=C([O-])[C@@H]1O[C@H](OCCN2CC[NH+](CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000077292770	553659771	/nfs/dbraw/zinc/65/97/71/553659771.db2.gz	FPAXYGQWHAIDFV-NUPXYHBHSA-N	0	1	613.655	2.225	10	0	in-vitro	KEAEMN
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(=O)[nH]c3Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077303275	553662030	/nfs/dbraw/zinc/66/20/30/553662030.db2.gz	FGOSQAPWZULDRY-WGQQHEPDSA-N	0	1	516.532	2.315	10	0	in-vitro	KEAEMN
CC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C	ZINC000087528714	553693423	/nfs/dbraw/zinc/69/34/23/553693423.db2.gz	DLACRDONFBNRSP-KWIOUIIFSA-N	0	1	749.810	2.264	10	0	in-vitro	KEAEMN
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000103787373	555478219	/nfs/dbraw/zinc/47/82/19/555478219.db2.gz	LUZRJRNZXALNLM-TYNKTBETSA-N	0	1	583.689	2.081	10	0		KEAEMN