smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)CC1=C[C@@H](OC)O[C@@H](C2CCCCC2)C1=O	ZINC000103189486	185814821	/nfs/dbraw/zinc/81/48/21/185814821.db2.gz	SNRPOHBTLTZPAA-RDJZCZTQSA-N	0	3	295.423	2.775	1	30		CFEFHN
COc1ccccc1/C=N/O[C@H]1CCN(C(C)C)C1	ZINC000095592058	185013600	/nfs/dbraw/zinc/01/36/00/185013600.db2.gz	MXLXMHGMSJFPFU-KNGSKEOJSA-N	0	3	262.353	2.528	1	30		CFEFHN
CC(CSc1ccccc1)=NNc1nc(O)c(C)s1	ZINC000045314920	175357533	/nfs/dbraw/zinc/35/75/33/175357533.db2.gz	YQYRWEHNKZZNOL-QNKACBJSSA-N	0	3	293.417	2.762	1	30		CFEFHN
CN1CCC(/C(=N/O)c2cc3ccccc3[nH]2)CC1	ZINC000066260223	523748296	/nfs/dbraw/zinc/74/82/96/523748296.db2.gz	MQAUVLYNYCPXHD-ICFOKQHNSA-N	0	3	257.337	2.688	1	30		CFEFHN
CC[NH+](CC)CCC/N=C/c1cc(F)ccc1[O-]	ZINC000064490542	520589400	/nfs/dbraw/zinc/58/94/00/520589400.db2.gz	HPYQCGYTABDCKO-LFIBNONCSA-N	0	3	252.333	2.682	1	30		CFEFHN
CC(CSc1ccccc1)=NNc1nc(O)c(C)s1	ZINC000045314916	175357497	/nfs/dbraw/zinc/35/74/97/175357497.db2.gz	YQYRWEHNKZZNOL-XBDQXEDDSA-N	0	3	293.417	2.762	1	30		CFEFHN
CCCCCC[C@H]1O[C@H](OC)C=C(CN2CCCC2)C1=O	ZINC000103191447	185814858	/nfs/dbraw/zinc/81/48/58/185814858.db2.gz	VOKOEADRVFFIIK-CVEARBPZSA-N	0	3	295.423	2.919	1	30		CFEFHN
CC(C)NC(=N)NN=Cc1ccc(Cl)c(Cl)c1	ZINC000045202867	175327201	/nfs/dbraw/zinc/32/72/01/175327201.db2.gz	OYWGCKYUJBWCHW-GIDUJCDVSA-N	0	3	273.167	2.850	1	30		CFEFHN
CNc1nccc(C(C#N)c2nc3ccccc3s2)n1	ZINC000028966737	171582565	/nfs/dbraw/zinc/58/25/65/171582565.db2.gz	ODCLSTIOISSVGF-SECBINFHSA-N	0	3	281.344	2.783	1	30		CFEFHN
COc1cc2c(cc1OC)[C@@H](c1ccc(C#N)cc1)NCC2	ZINC000020494141	171226838	/nfs/dbraw/zinc/22/68/38/171226838.db2.gz	XLRHTRZUJAEQSF-GOSISDBHSA-N	0	3	294.354	2.811	1	30		CFEFHN
Cc1cnc(Cl)nc1C(C#N)c1nc2ccccc2n1C	ZINC000005892924	170150974	/nfs/dbraw/zinc/15/09/74/170150974.db2.gz	CLPPLRDNIDGYIK-SNVBAGLBSA-N	0	3	297.749	2.981	1	30		CFEFHN
CC[C@@H](C)[C@H](N)C(=O)N1[C@H](C#N)CC[C@H]1c1ccccc1	ZINC000040575331	174341187	/nfs/dbraw/zinc/34/11/87/174341187.db2.gz	PJINJOFRZXQDGL-OEAJRASXSA-N	0	3	285.391	2.616	1	30		CFEFHN
C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C(C(C)C)C1	ZINC000005963200	170163779	/nfs/dbraw/zinc/16/37/79/170163779.db2.gz	SMWYMIBTHHZDNI-HNNXBMFYSA-N	0	3	285.391	2.918	1	30		CFEFHN
COc1ccccc1/C=N/O[C@@H]1CCN(C(C)C)C1	ZINC000095592059	185014747	/nfs/dbraw/zinc/01/47/47/185014747.db2.gz	MXLXMHGMSJFPFU-DWKHYPNZSA-N	0	3	262.353	2.528	1	30		CFEFHN
CC(=NNC(=N)N)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000045283883	175353363	/nfs/dbraw/zinc/35/33/63/175353363.db2.gz	RCNQAYLQXHSAOM-YAXRCOADSA-N	0	3	278.665	2.566	1	30		CFEFHN
C=CC[N@@H+]1Cc2c([O-])cccc2[C@H](c2ccc(O)c(O)c2)C1	ZINC000045168968	175320051	/nfs/dbraw/zinc/32/00/51/175320051.db2.gz	RIQBKMQFWDPNNU-AWEZNQCLSA-N	0	3	297.354	2.937	1	30		CFEFHN
C=CC[N@H+]1Cc2c([O-])cccc2[C@H](c2ccc(O)c(O)c2)C1	ZINC000045168968	175320052	/nfs/dbraw/zinc/32/00/52/175320052.db2.gz	RIQBKMQFWDPNNU-AWEZNQCLSA-N	0	3	297.354	2.937	1	30		CFEFHN
CCCNC(=O)[C@@]1(C)CCCN(Cc2ccccc2C#N)C1	ZINC000061902310	519891096	/nfs/dbraw/zinc/89/10/96/519891096.db2.gz	OLWGSRDQMHQKPD-SFHVURJKSA-N	0	3	299.418	2.687	3	30		CFEFHN
CCCCCCCCCCc1cc([C@@H](O)[C@@H](N)CO)on1	ZINC000043815447	175112265	/nfs/dbraw/zinc/11/22/65/175112265.db2.gz	ZFPRNKWPJWYPSE-HOCLYGCPSA-N	0	3	298.427	2.711	1	30		CFEFHN
Cn1c2ccccc2nc1C(C#N)c1cc(Cl)ncn1	ZINC000005893221	170151233	/nfs/dbraw/zinc/15/12/33/170151233.db2.gz	SYJJNVLMYRRKKW-SECBINFHSA-N	0	3	283.722	2.672	1	30		CFEFHN
COc1cc2c(cc1OC)[C@H](c1ccc(C#N)cc1)NCC2	ZINC000020494138	171226926	/nfs/dbraw/zinc/22/69/26/171226926.db2.gz	XLRHTRZUJAEQSF-SFHVURJKSA-N	0	3	294.354	2.811	1	30		CFEFHN
CN(C)CC[C@]1(c2ccc(O)cc2)C=CC(=O)CC1	ZINC000085953256	179203728	/nfs/dbraw/zinc/20/37/28/179203728.db2.gz	QVPLXXHKAJMJHF-INIZCTEOSA-N	0	3	259.349	2.501	1	30		CFEFHN
COc1ccc(/C=C2\CC[C@H](CN(C)C)C2=O)cc1OC	ZINC000005808292	170141894	/nfs/dbraw/zinc/14/18/94/170141894.db2.gz	YPNHWJILCKXUMO-KADHNRKRSA-N	0	3	289.375	2.628	1	30		CFEFHN
C=CC[N@@H+]1Cc2c([O-])cccc2[C@@H](c2ccc(O)c(O)c2)C1	ZINC000045168970	175320043	/nfs/dbraw/zinc/32/00/43/175320043.db2.gz	RIQBKMQFWDPNNU-CQSZACIVSA-N	0	3	297.354	2.937	1	30		CFEFHN
C=CC[N@H+]1Cc2c([O-])cccc2[C@@H](c2ccc(O)c(O)c2)C1	ZINC000045168970	175320044	/nfs/dbraw/zinc/32/00/44/175320044.db2.gz	RIQBKMQFWDPNNU-CQSZACIVSA-N	0	3	297.354	2.937	1	30		CFEFHN
C#CCNC12C[C@H]3CC(C[C@@H](C1)c1ccccc13)O2	ZINC000045369602	175363652	/nfs/dbraw/zinc/36/36/52/175363652.db2.gz	PSHDACHYGNEYQS-HFZWIWRYSA-N	0	3	253.345	2.759	1	30		CFEFHN
N#Cc1cc(-c2ccccc2)n(-c2ccncc2)c1N	ZINC000095560189	185008894	/nfs/dbraw/zinc/00/88/94/185008894.db2.gz	VNJGYDPUGSJNNS-UHFFFAOYSA-N	0	3	260.300	2.993	1	30		CFEFHN
CC[C@H](C)[C@H](N)C(=O)N1[C@H](C#N)CC[C@H]1c1ccccc1	ZINC000040575333	174341118	/nfs/dbraw/zinc/34/11/18/174341118.db2.gz	PJINJOFRZXQDGL-TUUVXOQKSA-N	0	3	285.391	2.616	1	30		CFEFHN