smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@]2(C1)CCC[C@@H](CN1CCN(C)CC1)O2	ZINC001164895766	721435809	/nfs/dbraw/zinc/43/58/09/721435809.db2.gz	PHWILFUIVQBMEB-UNVFRBQDSA-N	0	1	478.597	2.175	20	30		JEEDMN
COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCN2C[C@@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164742310	720727555	/nfs/dbraw/zinc/72/75/55/720727555.db2.gz	OBNJFDPUQGTIFP-MOPGFXCFSA-N	0	1	451.603	2.229	20	30		JEEDMN
COc1cc(C(F)(F)N2CCn3cc(CN4CCN(C)CC4)nc3C2)c(C#N)c(Cl)n1	ZINC001164797329	721515855	/nfs/dbraw/zinc/51/58/55/721515855.db2.gz	KHYVHEXUQNSPGT-UHFFFAOYSA-N	0	1	451.909	2.124	20	30		JEEDMN
Cc1ccc([C@@H](C#N)c2ccc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)nn2)cc1	ZINC001164873248	721264153	/nfs/dbraw/zinc/26/41/53/721264153.db2.gz	HDGCFSRFBAPMPY-JOCHJYFZSA-N	0	1	462.598	2.448	20	30		JEEDMN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@]2(C1)CCC[C@H](CN1CCN(C)CC1)O2	ZINC001164895767	721435318	/nfs/dbraw/zinc/43/53/18/721435318.db2.gz	PHWILFUIVQBMEB-XMERXJNXSA-N	0	1	478.597	2.175	20	30		JEEDMN
COc1cc(C(F)(F)N2CCC3(CC2)COCCN(CC(=O)N(C)C)C3)c(C#N)c(Cl)n1	ZINC001164872459	721278181	/nfs/dbraw/zinc/27/81/81/721278181.db2.gz	DLQJZFBUDWFYEG-UHFFFAOYSA-N	0	1	471.936	2.167	20	30		JEEDMN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@]2(C1)CCC[C@H](CN1CCN(C)CC1)O2	ZINC001164895764	721435619	/nfs/dbraw/zinc/43/56/19/721435619.db2.gz	PHWILFUIVQBMEB-KYTVRQNUSA-N	0	1	478.597	2.175	20	30		JEEDMN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[C@@]2(C1)CCC[C@@H](CN1CCN(C)CC1)O2	ZINC001164895765	721435896	/nfs/dbraw/zinc/43/58/96/721435896.db2.gz	PHWILFUIVQBMEB-OUDXUNEISA-N	0	1	478.597	2.175	20	30		JEEDMN
COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1	ZINC001164742317	720727370	/nfs/dbraw/zinc/72/73/70/720727370.db2.gz	OBNJFDPUQGTIFP-RBUKOAKNSA-N	0	1	451.603	2.229	20	30		JEEDMN
COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCN2C[C@@H](Oc3cncnc3)C[C@H]2C1	ZINC001164742315	720728044	/nfs/dbraw/zinc/72/80/44/720728044.db2.gz	OBNJFDPUQGTIFP-OALUTQOASA-N	0	1	451.603	2.229	20	30		JEEDMN
CN(C)C(=O)CN1CCOCC2(CCN(c3ccc([C@@H](C#N)c4ccccc4F)nn3)CC2)C1	ZINC001164872955	721278435	/nfs/dbraw/zinc/27/84/35/721278435.db2.gz	JSIDGEIPRJPRKU-FQEVSTJZSA-N	0	1	466.561	2.278	20	30		JEEDMN
COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCn2cc(CN3CCN(C)CC3)nc2C1	ZINC001164797746	721515753	/nfs/dbraw/zinc/51/57/53/721515753.db2.gz	MHZHHCVTLJZZKO-UHFFFAOYSA-N	0	1	466.662	2.061	20	30		JEEDMN
CN(C)C(=O)CN1CCOCC2(CCN(c3ccc([C@H](C#N)c4ccccc4F)nn3)CC2)C1	ZINC001164872956	721278853	/nfs/dbraw/zinc/27/88/53/721278853.db2.gz	JSIDGEIPRJPRKU-HXUWFJFHSA-N	0	1	466.561	2.278	20	30		JEEDMN
CN(C)C(=O)CN1CCOCC2(CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)C1	ZINC001164877393	721292134	/nfs/dbraw/zinc/29/21/34/721292134.db2.gz	MSAYRQALYPHRLF-UHFFFAOYSA-N	0	1	452.515	2.022	20	30		JEEDMN
COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCN2C[C@H](Oc3cncnc3)C[C@@H]2C1	ZINC001164742320	720727997	/nfs/dbraw/zinc/72/79/97/720727997.db2.gz	OBNJFDPUQGTIFP-RTBURBONSA-N	0	1	451.603	2.229	20	30		JEEDMN
CCOC(=O)c1cc(C#N)c(Cl)nc1C(F)(F)N1CCn2cc(CN3CCN(C)CC3)nc2C1	ZINC001164799222	721515812	/nfs/dbraw/zinc/51/58/12/721515812.db2.gz	ZJBJPGDPPJJASN-UHFFFAOYSA-N	0	1	493.946	2.292	20	30		JEEDMN
CSc1nc(Cl)c(C=N[O-])c(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)n1	ZINC001164715874	720174089	/nfs/dbraw/zinc/17/40/89/720174089.db2.gz	CUQYWZQQPGEDTE-HNNXBMFYSA-N	0	1	466.999	2.005	20	30		JEEDMN
CSc1nc(Cl)c(C=N[O-])c(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)n1	ZINC001164715875	720174267	/nfs/dbraw/zinc/17/42/67/720174267.db2.gz	CUQYWZQQPGEDTE-OAHLLOKOSA-N	0	1	466.999	2.005	20	30		JEEDMN
Cc1ccc([C@H](C#N)c2ccc(N3CCC4(CC3)COCCN(CC(=O)N(C)C)C4)nn2)cc1	ZINC001164873252	721264429	/nfs/dbraw/zinc/26/44/29/721264429.db2.gz	HDGCFSRFBAPMPY-QFIPXVFZSA-N	0	1	462.598	2.448	20	30		JEEDMN
COC(=O)c1c(C#C[Si](C)(C)C)ccnc1N1CCC2(CC1)COCCN(CC(=O)N(C)C)C2	ZINC001164873592	721278682	/nfs/dbraw/zinc/27/86/82/721278682.db2.gz	OXLDGIXFKMDHCD-UHFFFAOYSA-N	0	1	486.689	2.104	20	30		JEEDMN