smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1C[C@H](C[N+](C)(C)C)C[C@@H]1O	5763815	571846417	/nfs/dbraw/zinc/84/64/17/571846417.db2.gz	GZOFMJXUNQQSJT-UTLUCORTSA-N	1	0	172.292	1.100	1	5		ADBFRO
CCSCC[N+](C)(C)C	13605067	572688527	/nfs/dbraw/zinc/68/85/27/572688527.db2.gz	VQASHKXACZTIBQ-UHFFFAOYSA-N	1	0	148.295	1.446	1	5		ADBFRO
C=CO[C@@H](C)C[N+](C)(C)C	169333001	166211430	/nfs/dbraw/zinc/21/14/30/166211430.db2.gz	HDMNVOWRRKSDDD-QMMMGPOBSA-N	1	0	144.238	1.241	1	5		ADBFRO
C=COC[C@H](C)[N+](C)(C)C	169332998	166211839	/nfs/dbraw/zinc/21/18/39/166211839.db2.gz	UQSBJXBUJLDWAK-QMMMGPOBSA-N	1	0	144.238	1.241	1	5		ADBFRO
C=CO[C@H](C)C[N+](C)(C)C	169333003	166212016	/nfs/dbraw/zinc/21/20/16/166212016.db2.gz	HDMNVOWRRKSDDD-MRVPVSSYSA-N	1	0	144.238	1.241	1	5		ADBFRO
C=COC[C@@H](C)[N+](C)(C)C	169332994	166212165	/nfs/dbraw/zinc/21/21/65/166212165.db2.gz	UQSBJXBUJLDWAK-MRVPVSSYSA-N	1	0	144.238	1.241	1	5		ADBFRO
CC(=O)CC[C@@H]1CCCC[N+]1(C)C	13554232	166241310	/nfs/dbraw/zinc/24/13/10/166241310.db2.gz	JGVMHHDPPXIZAS-NSHDSACASA-N	1	0	184.303	1.985	1	5		ADBFRO
CC(=O)CC[C@H]1CCCC[N+]1(C)C	13554233	166241709	/nfs/dbraw/zinc/24/17/09/166241709.db2.gz	JGVMHHDPPXIZAS-LLVKDONJSA-N	1	0	184.303	1.985	1	5		ADBFRO
CC(=O)Oc1cccc([N+](C)(C)C)c1	5438317	166294841	/nfs/dbraw/zinc/29/48/41/166294841.db2.gz	OEUQDGNNEYCCQW-UHFFFAOYSA-N	1	0	194.254	1.809	1	5		ADBFRO
CC(C)(C)C(=O)OCC[N+](C)(C)C	28977313	166345893	/nfs/dbraw/zinc/34/58/93/166345893.db2.gz	WRITUDUNWDKKKH-UHFFFAOYSA-N	1	0	188.291	1.282	1	5		ADBFRO
CCCCC[N+](C)(C)C[C@H](C)O	27562674	166876230	/nfs/dbraw/zinc/87/62/30/166876230.db2.gz	XQXYFEQXNFZLOF-JTQLQIEISA-N	1	0	174.308	1.634	1	5		ADBFRO
CCOC[C@@H](C)[N+](C)(C)C	169333005	167397827	/nfs/dbraw/zinc/39/78/27/167397827.db2.gz	LVXINTGWVZICKP-MRVPVSSYSA-N	1	0	146.254	1.118	1	5		ADBFRO
CCOC[C@H](C)[N+](C)(C)C	169333008	167398284	/nfs/dbraw/zinc/39/82/84/167398284.db2.gz	LVXINTGWVZICKP-QMMMGPOBSA-N	1	0	146.254	1.118	1	5		ADBFRO
CC[N+](C)(C)CCOc1cccnc1	13537747	167713214	/nfs/dbraw/zinc/71/32/14/167713214.db2.gz	HCYRQPDRAAENLI-UHFFFAOYSA-N	1	0	195.286	1.557	1	5		ADBFRO
COc1cccc(CC[N+](C)(C)C)c1	6068129	168268962	/nfs/dbraw/zinc/26/89/62/168268962.db2.gz	VWAHUIYNFBKPQW-UHFFFAOYSA-N	1	0	194.298	1.944	1	5		ADBFRO
COc1cccc([N+](C)(C)C)c1	2004653	168272283	/nfs/dbraw/zinc/27/22/83/168272283.db2.gz	WHPHDAQHXCWDGJ-UHFFFAOYSA-N	1	0	166.244	1.892	1	5		ADBFRO
C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1(F)F	13605636	168489767	/nfs/dbraw/zinc/48/97/67/168489767.db2.gz	RUKBLCOATYQEGP-JGVFFNPUSA-N	1	0	194.245	1.505	1	5		ADBFRO
C[C@H]1O[C@@H](C[N+](C)(C)C)CC1(F)F	13605635	168673367	/nfs/dbraw/zinc/67/33/67/168673367.db2.gz	RUKBLCOATYQEGP-HTQZYQBOSA-N	1	0	194.245	1.505	1	5		ADBFRO
C[N+](C)(C)Cc1ccc(Cl)nc1	13798258	168693086	/nfs/dbraw/zinc/69/30/86/168693086.db2.gz	SEFRABKAWMPHKD-UHFFFAOYSA-N	1	0	185.678	1.941	1	5		ADBFRO
C[N+](C)(C)Cc1cccnc1	13589052	168693156	/nfs/dbraw/zinc/69/31/56/168693156.db2.gz	BWIJRTTXRLQRFV-UHFFFAOYSA-N	1	0	151.233	1.288	1	5		ADBFRO
C[N+]12CCCC[C@H]1[C@@H](CO)CCC2	5535326	171017076	/nfs/dbraw/zinc/01/70/76/171017076.db2.gz	YAUVTYWHVQNESX-UBNQGINQSA-N	1	0	184.303	1.388	1	5		ADBFRO
C[N+]12CCCC[C@@H]1[C@@H](CO)CCC2	5748888	171018371	/nfs/dbraw/zinc/01/83/71/171018371.db2.gz	YAUVTYWHVQNESX-XFKKCKKNSA-N	1	0	184.303	1.388	1	5		ADBFRO
CCSC(=O)OCC[N+](C)(C)C	13765267	171028078	/nfs/dbraw/zinc/02/80/78/171028078.db2.gz	SVDYJKUQBFJSPO-UHFFFAOYSA-N	1	0	192.304	1.582	1	5		ADBFRO
C[N+](C)(CCO)c1ccc(F)cc1	26835256	171045911	/nfs/dbraw/zinc/04/59/11/171045911.db2.gz	GWVXEQBIKFHHJK-UHFFFAOYSA-N	1	0	184.234	1.385	1	5		ADBFRO
C[N+](C)(CCO)C1CCCCC1	27109781	171046130	/nfs/dbraw/zinc/04/61/30/171046130.db2.gz	WXDXHNREHYSKGJ-UHFFFAOYSA-N	1	0	172.292	1.388	1	5		ADBFRO
C[N+](C)(C)CCOc1cccnc1	1492303	717088457	/nfs/dbraw/zinc/08/84/57/717088457.db2.gz	WBRKKKJHXQZXEM-UHFFFAOYSA-N	1	0	181.259	1.167	1	5	in-vivo	ADBFRO
CC(C)=CC(=O)OCC[N+](C)(C)C	1766959	717089992	/nfs/dbraw/zinc/08/99/92/717089992.db2.gz	VPXGYWMXCNLDKD-UHFFFAOYSA-N	1	0	186.275	1.202	1	5		ADBFRO
Cc1ccc([N+](C)(C)C)cc1O	1998346	717091220	/nfs/dbraw/zinc/09/12/20/717091220.db2.gz	NNZHVFBIRACHKV-UHFFFAOYSA-O	1	0	166.244	1.897	1	5		ADBFRO
Cc1c(O)cccc1[N+](C)(C)C	13605075	717108399	/nfs/dbraw/zinc/10/83/99/717108399.db2.gz	AMPYOFOZIWNXFL-UHFFFAOYSA-O	1	0	166.244	1.897	1	5		ADBFRO
C[C@H]1O[C@H](C[N+](C)(C)C)CC1(F)F	13605638	717109267	/nfs/dbraw/zinc/10/92/67/717109267.db2.gz	RUKBLCOATYQEGP-SFYZADRCSA-N	1	0	194.245	1.505	1	5		ADBFRO
C[C@H]1CC[C@@H](C[N+](C)(C)C)O1	13650230	717109467	/nfs/dbraw/zinc/10/94/67/717109467.db2.gz	UCRHCZYMNXEZGQ-IUCAKERBSA-N	1	0	158.265	1.260	1	5		ADBFRO
C[C@@H]1O[C@H](C[N+](C)(C)C)CC1(F)F	13605633	717109569	/nfs/dbraw/zinc/10/95/69/717109569.db2.gz	RUKBLCOATYQEGP-YUMQZZPRSA-N	1	0	194.245	1.505	1	5		ADBFRO
CC[N+](CC)(CC)COC(C)=O	27526196	717114511	/nfs/dbraw/zinc/11/45/11/717114511.db2.gz	WPUINYMAGADNEX-UHFFFAOYSA-N	1	0	174.264	1.384	1	5		ADBFRO
CCCCC[N+](C)(C)C[C@@H](C)O	27562671	717114619	/nfs/dbraw/zinc/11/46/19/717114619.db2.gz	XQXYFEQXNFZLOF-SNVBAGLBSA-N	1	0	174.308	1.634	1	5		ADBFRO
C[C@H]1CSC[C@@H](C[N+](C)(C)C)O1	28640298	717115779	/nfs/dbraw/zinc/11/57/79/717115779.db2.gz	BUKIOHOLOQZHLZ-DTWKUNHWSA-N	1	0	190.332	1.213	1	5		ADBFRO
C[C@H]1CSC[C@H](C[N+](C)(C)C)O1	28640301	717115875	/nfs/dbraw/zinc/11/58/75/717115875.db2.gz	BUKIOHOLOQZHLZ-IUCAKERBSA-N	1	0	190.332	1.213	1	5		ADBFRO
CCCCCC[N+](C)(C)CCO	29484458	717119238	/nfs/dbraw/zinc/11/92/38/717119238.db2.gz	FJTYSASBQZCIOS-UHFFFAOYSA-N	1	0	174.308	1.635	1	5		ADBFRO
C[C@H]1C[C@H](C[N+](C)(C)C)C[C@@H]1O	31520501	717119866	/nfs/dbraw/zinc/11/98/66/717119866.db2.gz	GZOFMJXUNQQSJT-GUBZILKMSA-N	1	0	172.292	1.100	1	5		ADBFRO
C[C@@H]1C[C@H](C[N+](C)(C)C)C[C@H]1O	33822476	717122143	/nfs/dbraw/zinc/12/21/43/717122143.db2.gz	GZOFMJXUNQQSJT-KXUCPTDWSA-N	1	0	172.292	1.100	1	5		ADBFRO
CCCCCC[N+](C)(C)CO	34150377	717124319	/nfs/dbraw/zinc/12/43/19/717124319.db2.gz	HSCKPPPLTPBXED-UHFFFAOYSA-N	1	0	160.281	1.593	1	5	in-vitro	ADBFRO
C[N+](C)(C)CCCOc1cccnc1	40568512	717127509	/nfs/dbraw/zinc/12/75/09/717127509.db2.gz	KEYIACSBXAKQGM-UHFFFAOYSA-N	1	0	195.286	1.557	1	5		ADBFRO
C[N+](C)(C)CC1CC=CC1	136269347	717150722	/nfs/dbraw/zinc/15/07/22/717150722.db2.gz	PDJAAJDABQMHDH-UHFFFAOYSA-N	1	0	140.250	1.659	1	5		ADBFRO
C[C@@H]1C[C@H](C[N+](C)(C)C)CC1=O	142069018	717152602	/nfs/dbraw/zinc/15/26/02/717152602.db2.gz	ANPXHJHQBFDFQM-BDAKNGLRSA-N	1	0	170.276	1.308	1	5		ADBFRO
CN1CC[N+](C)(C)Cc2ccccc21	169316399	717155356	/nfs/dbraw/zinc/15/53/56/717155356.db2.gz	NZHDGAPAGWFZEZ-UHFFFAOYSA-N	1	0	191.298	1.713	1	5		ADBFRO
C[N+]1(C)CCNc2ccccc2C1	169316398	717155484	/nfs/dbraw/zinc/15/54/84/717155484.db2.gz	ZEADVOAHIQWFDX-UHFFFAOYSA-N	1	0	177.271	1.689	1	5		ADBFRO
C[C@H]1C[N+](C)(C)C[C@H]2[C@H](C)CC[C@@]12O	169667548	717156772	/nfs/dbraw/zinc/15/67/72/717156772.db2.gz	ZVVYFPDZIJGXPP-NOOOWODRSA-N	1	0	198.330	1.490	1	5		ADBFRO
CC(=O)[C@@H](C[N+]1(C)CCCCC1)N=O	169692227	717157056	/nfs/dbraw/zinc/15/70/56/717157056.db2.gz	UKTXXZHKTRMFEE-SNVBAGLBSA-N	1	0	199.274	1.341	1	5		ADBFRO
CC(=O)[C@H](C[N+]1(C)CCCCC1)N=O	169692228	717157174	/nfs/dbraw/zinc/15/71/74/717157174.db2.gz	UKTXXZHKTRMFEE-JTQLQIEISA-N	1	0	199.274	1.341	1	5		ADBFRO
C[N+](C)(C)C[C@H]1CCC[C@@H](O)C1	219210466	717161344	/nfs/dbraw/zinc/16/13/44/717161344.db2.gz	WNQUEHLDGUOXGJ-VHSXEESVSA-N	1	0	172.292	1.244	1	5		ADBFRO
C[N+](C)(C)C[C@H]1CCC[C@H](O)C1	219210322	717161358	/nfs/dbraw/zinc/16/13/58/717161358.db2.gz	WNQUEHLDGUOXGJ-UWVGGRQHSA-N	1	0	172.292	1.244	1	5		ADBFRO
C[N+](C)(C)[C@@H]1CCCCC(=O)C1	238776359	717162994	/nfs/dbraw/zinc/16/29/94/717162994.db2.gz	GRCITWNRVYJTSX-SECBINFHSA-N	1	0	170.276	1.594	1	5		ADBFRO
CC[N@@+]1(C)C[C@@H]2CC[C@H]1C2	253476114	717165837	/nfs/dbraw/zinc/16/58/37/717165837.db2.gz	DGFIOEIFPGCZQT-UTLUCORTSA-N	1	0	140.250	1.635	1	5		ADBFRO
CC[N@@+]1(C)C[C@H]2CC[C@@H]1C2	253476107	717165845	/nfs/dbraw/zinc/16/58/45/717165845.db2.gz	DGFIOEIFPGCZQT-AEJSXWLSSA-N	1	0	140.250	1.635	1	5		ADBFRO
C1CC[N@@+]23CCC[C@@H](C2)[C@@H]3C1	253476117	717165859	/nfs/dbraw/zinc/16/58/59/717165859.db2.gz	FHACJBIFZPSTIA-GARJFASQSA-N	1	0	152.261	1.779	1	5		ADBFRO
CC[N@+]1(C)C[C@H]2CC[C@@H]1C2	253476110	717165863	/nfs/dbraw/zinc/16/58/63/717165863.db2.gz	DGFIOEIFPGCZQT-IVZWLZJFSA-N	1	0	140.250	1.635	1	5		ADBFRO
C[N@+]12C[C@@H]3[C@H]4C[C@H]([C@@H]1C4)[C@@H]3C2	253476128	717165867	/nfs/dbraw/zinc/16/58/67/717165867.db2.gz	WBAFRQZFBIGEKR-OJHQEIPXSA-N	1	0	150.245	1.101	1	5		ADBFRO
C1CC[N@@+]23CCC[C@@H](C2)[C@H]3C1	253476118	717165871	/nfs/dbraw/zinc/16/58/71/717165871.db2.gz	FHACJBIFZPSTIA-HBNTYKKESA-N	1	0	152.261	1.779	1	5		ADBFRO
C1CC[N@+]23CCC[C@H](C2)[C@@H]3C1	253476120	717165873	/nfs/dbraw/zinc/16/58/73/717165873.db2.gz	FHACJBIFZPSTIA-VWYCJHECSA-N	1	0	152.261	1.779	1	5		ADBFRO
CC[N@+]1(C)C[C@@H]2CC[C@H]1C2	253476111	717165888	/nfs/dbraw/zinc/16/58/88/717165888.db2.gz	DGFIOEIFPGCZQT-KXUCPTDWSA-N	1	0	140.250	1.635	1	5		ADBFRO
C[N@+]12C[C@@H]3[C@H](C1)[C@H]1C[C@@H]3C[C@H]12	253476129	717165895	/nfs/dbraw/zinc/16/58/95/717165895.db2.gz	WBAFRQZFBIGEKR-PMXSCFQLSA-N	1	0	150.245	1.101	1	5		ADBFRO
C[C@H]1C[C@H](C[N+](C)(C)C)C[C@H]1O	299818124	717180919	/nfs/dbraw/zinc/18/09/19/717180919.db2.gz	GZOFMJXUNQQSJT-LPEHRKFASA-N	1	0	172.292	1.100	1	5		ADBFRO