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[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]23C)C1	ZINC000001697088	574411449	/nfs/dbraw/zinc/41/14/49/574411449.db2.gz	MXYATHGRPJZBNA-LWASTNQWSA-N	-1	0	302.458	5.206	10	30	endogenous,in-man	DKEERM
CCCCC/C=C\C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000004655372	181133021	/nfs/dbraw/zinc/13/30/21/181133021.db2.gz	VHRUMKCAEVRUBK-WKELIDJCSA-N	-1	0	316.441	5.006	10	30	in-vitro	DKEERM
C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	ZINC000005138117	181208803	/nfs/dbraw/zinc/20/88/03/181208803.db2.gz	VOHHCUUIBNXCNP-OAHLLOKOSA-N	-1	0	311.469	6.063	10	30		DKEERM
C=C[C@@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	ZINC000005138118	181208589	/nfs/dbraw/zinc/20/85/89/181208589.db2.gz	VOHHCUUIBNXCNP-HNNXBMFYSA-N	-1	0	311.469	6.063	10	30		DKEERM
C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000005276334	181225954	/nfs/dbraw/zinc/22/59/54/181225954.db2.gz	MHVJRKBZMUDEEV-ORFRNNEJSA-N	-1	0	302.458	5.206	10	30		DKEERM
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000005750883	181280809	/nfs/dbraw/zinc/28/08/09/181280809.db2.gz	NIKHGUQULKYIGE-FDGFBPQASA-N	-1	0	302.458	5.040	10	30		DKEERM
CCCCCCCC[C@@H](O)CCCCCCCCC(=O)[O-]	ZINC000008218287	181536617	/nfs/dbraw/zinc/53/66/17/181536617.db2.gz	PAZZVPKITDJCPV-QGZVFWFLSA-N	-1	0	300.483	5.303	10	30	endogenous,in-man	DKEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000017129055	182076374	/nfs/dbraw/zinc/07/63/74/182076374.db2.gz	NIKHGUQULKYIGE-SLBIIXIFSA-N	-1	0	302.458	5.040	10	30		DKEERM
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-]	ZINC000032296560	182639794	/nfs/dbraw/zinc/63/97/94/182639794.db2.gz	YGBZFOQXPOGACY-VWVSFFKRSA-N	-1	0	302.458	5.372	10	30	biogenic	DKEERM
CCCCCCCC/C=C\C/C=C/C/C=C\CCCC(=O)[O-]	ZINC000032822145	519969648	/nfs/dbraw/zinc/96/96/48/519969648.db2.gz	UNSRRHDPHVZAHH-LAVJACEXSA-N	-1	0	306.490	6.441	10	30		DKEERM
C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@@]21C	ZINC000033996062	563836383	/nfs/dbraw/zinc/83/63/83/563836383.db2.gz	YGBZFOQXPOGACY-ONIUZDBUSA-N	-1	0	302.458	5.372	10	30	biogenic	DKEERM
CCCCCCCc1ccc(-c2ccc(C(=O)[O-])cc2C)cc1	ZINC000042851192	183314551	/nfs/dbraw/zinc/31/45/51/183314551.db2.gz	FOWFCXWOMTYHOZ-UHFFFAOYSA-N	-1	0	310.437	5.873	10	30		DKEERM
CCCCCC/C=C/C#CCCCCCCCCCC(=O)[O-]	ZINC000043285298	183350837	/nfs/dbraw/zinc/35/08/37/183350837.db2.gz	KESDDYHDSSVOFJ-BQYQJAHWSA-N	-1	0	306.490	6.112	10	30		DKEERM
CCCCCC/C=C/C=C\CCCCCCCCCC(=O)[O-]	ZINC000043815273	183386191	/nfs/dbraw/zinc/38/61/91/183386191.db2.gz	UNFHLCKMPAPDAZ-GOJKSUSPSA-N	-1	0	308.506	6.665	10	30	in-vitro	DKEERM
CCCCCCCCCCOc1ccc(/C=C(\C)C(=O)[O-])cc1	ZINC000043919961	183389336	/nfs/dbraw/zinc/38/93/36/183389336.db2.gz	WKOPJOCOVPGFGU-WUKNDPDISA-N	-1	0	318.457	5.694	10	30		DKEERM
CCCCCCCCCCCCCCCCCC(=O)[N-]C#N	ZINC000044181610	183397824	/nfs/dbraw/zinc/39/78/24/183397824.db2.gz	JLNVTYBXSXVIFD-UHFFFAOYSA-N	-1	0	308.510	5.845	10	30		DKEERM
CCCCCCCCc1ccc(-c2ccc(C(=O)[O-])cc2C)cc1	ZINC000044417190	183408893	/nfs/dbraw/zinc/40/88/93/183408893.db2.gz	NXZPXJXEQBKXLP-UHFFFAOYSA-N	-1	0	324.464	6.263	10	30		DKEERM
CCCCCCCCc1ccc(-c2ccc(C(=O)[O-])c(C)c2)cc1	ZINC000044417321	183408946	/nfs/dbraw/zinc/40/89/46/183408946.db2.gz	OQAYVUYVRCAPCT-UHFFFAOYSA-N	-1	0	324.464	6.263	10	30		DKEERM
CCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1F	ZINC000059025419	520012242	/nfs/dbraw/zinc/01/22/42/520012242.db2.gz	COBKFRHDJVDTTB-UHFFFAOYSA-N	-1	0	324.436	5.824	10	30		DKEERM
CCCCCCCC[C@@H](CC)c1ccc(S(=O)(=O)[O-])cc1	ZINC000059213673	184135619	/nfs/dbraw/zinc/13/56/19/184135619.db2.gz	CNJFYVRWZHJOEI-OAHLLOKOSA-N	-1	0	312.475	5.178	10	30		DKEERM
CCCCCCCC[C@H](CC)c1ccc(S(=O)(=O)[O-])cc1	ZINC000059213674	184135973	/nfs/dbraw/zinc/13/59/73/184135973.db2.gz	CNJFYVRWZHJOEI-HNNXBMFYSA-N	-1	0	312.475	5.178	10	30		DKEERM
CCCCCCCCCC/C=C/CCCCCCCC(=O)[O-]	ZINC000064622624	184301852	/nfs/dbraw/zinc/30/18/52/184301852.db2.gz	LQJBNNIYVWPHFW-VAWYXSNFSA-N	-1	0	310.522	6.889	10	30	in-vitro	DKEERM
CCCCCCCC[C@H](O)CCCCCCCCC(=O)[O-]	ZINC000071755920	520047024	/nfs/dbraw/zinc/04/70/24/520047024.db2.gz	PAZZVPKITDJCPV-KRWDZBQOSA-N	-1	0	300.483	5.303	10	30	endogenous,in-man	DKEERM
CCCCCCCC/C=C\CCCCCC[C@H](F)C(=O)[O-]	ZINC000073277976	191299976	/nfs/dbraw/zinc/29/99/76/191299976.db2.gz	SRASYCWJVNDWSC-IBSYWUHOSA-N	-1	0	300.458	6.057	10	30		DKEERM
CCCCCCCC/C=C\CCCCCC[C@@H](F)C(=O)[O-]	ZINC000073277980	191300230	/nfs/dbraw/zinc/30/02/30/191300230.db2.gz	SRASYCWJVNDWSC-DOOKAGJSSA-N	-1	0	300.458	6.057	10	30		DKEERM
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)[O-]	ZINC000085993760	571792959	/nfs/dbraw/zinc/79/29/59/571792959.db2.gz	JFQBNOIJWROZGE-FMBGQKGYSA-N	-1	0	304.474	5.596	10	30	endogenous,in-man	DKEERM
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)[O-]	ZINC000085993762	574416903	/nfs/dbraw/zinc/41/69/03/574416903.db2.gz	JFQBNOIJWROZGE-RLMNAFORSA-N	-1	0	304.474	5.596	10	30	endogenous,in-man	DKEERM
C=C/C(C)=C\C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@@]21C	ZINC000085994046	256547904	/nfs/dbraw/zinc/54/79/04/256547904.db2.gz	YGBZFOQXPOGACY-JOEMONGWSA-N	-1	0	302.458	5.372	10	30	biogenic	DKEERM
CCCCCCCCCCCCCC[C@@H](OCC)C(=O)[O-]	ZINC000100034970	193792989	/nfs/dbraw/zinc/79/29/89/193792989.db2.gz	DHXGLAFFTGVMIF-QGZVFWFLSA-N	-1	0	300.483	5.567	10	30		DKEERM
CCCCCCCCCC[C@@H](O)CCCCCCC(=O)[O-]	ZINC000100167729	193795977	/nfs/dbraw/zinc/79/59/77/193795977.db2.gz	YYWHSFVJGXJTKD-QGZVFWFLSA-N	-1	0	300.483	5.303	10	30		DKEERM
CCCCCCCCCCCCCCCC[C@@H](CC)C(=O)[O-]	ZINC000100306453	256562160	/nfs/dbraw/zinc/56/21/60/256562160.db2.gz	OHIOERKSFVRABL-LJQANCHMSA-N	-1	0	312.538	6.969	10	30		DKEERM
CCCCCCCCCCCCCCCC[C@H](CC)C(=O)[O-]	ZINC000100306455	256562355	/nfs/dbraw/zinc/56/23/55/256562355.db2.gz	OHIOERKSFVRABL-IBGZPJMESA-N	-1	0	312.538	6.969	10	30		DKEERM
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C\C(=O)[O-]	ZINC000100781151	193804056	/nfs/dbraw/zinc/80/40/56/193804056.db2.gz	JFQBNOIJWROZGE-JUMNCZHZSA-N	-1	0	304.474	5.596	10	30	endogenous,in-man	DKEERM
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C\C(=O)[O-]	ZINC000100781152	193803980	/nfs/dbraw/zinc/80/39/80/193803980.db2.gz	JFQBNOIJWROZGE-MRMWVWCVSA-N	-1	0	304.474	5.596	10	30	endogenous,in-man	DKEERM
CCCCCCCCCCCc1ccccc1S(=O)(=O)[O-]	ZINC000111489453	256585120	/nfs/dbraw/zinc/58/51/20/256585120.db2.gz	XNESFGKFSZHIKF-UHFFFAOYSA-N	-1	0	312.475	5.007	10	30		DKEERM
CCCCCCC[C@@H](CCCC)Oc1ccc(C(=O)[O-])cc1	ZINC000169336656	197743240	/nfs/dbraw/zinc/74/32/40/197743240.db2.gz	ZJSJZPNYXAEQIO-QGZVFWFLSA-N	-1	0	306.446	5.683	10	30		DKEERM
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)[O-])CCC[C@@]23C)C1	ZINC000169424204	571851897	/nfs/dbraw/zinc/85/18/97/571851897.db2.gz	MXYATHGRPJZBNA-PPLKHSGQSA-N	-1	0	302.458	5.206	10	30	endogenous,in-man	DKEERM
C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]2(C)CCC[C@]3(C)C(=O)[O-])C1	ZINC000257488824	203068062	/nfs/dbraw/zinc/06/80/62/203068062.db2.gz	MXYATHGRPJZBNA-LHDHZVESSA-N	-1	0	302.458	5.206	10	30	endogenous,in-man	DKEERM
CCCCCCCCCCC[C@H](C)[C@H](O)CCCC(=O)[O-]	ZINC000334161614	257262800	/nfs/dbraw/zinc/26/28/00/257262800.db2.gz	CVBGKXNGRXLHHT-DLBZAZTESA-N	-1	0	300.483	5.159	10	30		DKEERM
CCCCCCCCCCC[C@@H](C)[C@H](O)CCCC(=O)[O-]	ZINC000334161615	257262553	/nfs/dbraw/zinc/26/25/53/257262553.db2.gz	CVBGKXNGRXLHHT-IAGOWNOFSA-N	-1	0	300.483	5.159	10	30		DKEERM
CCCCCCCCCCC[C@H](C)[C@@H](O)CCCC(=O)[O-]	ZINC000334161616	257262456	/nfs/dbraw/zinc/26/24/56/257262456.db2.gz	CVBGKXNGRXLHHT-IRXDYDNUSA-N	-1	0	300.483	5.159	10	30		DKEERM
CCCCCCCCCCC[C@@H](C)[C@@H](O)CCCC(=O)[O-]	ZINC000334161619	257262338	/nfs/dbraw/zinc/26/23/38/257262338.db2.gz	CVBGKXNGRXLHHT-SJORKVTESA-N	-1	0	300.483	5.159	10	30		DKEERM
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C\C(=O)[O-]	ZINC000575171510	332889898	/nfs/dbraw/zinc/88/98/98/332889898.db2.gz	SBHCLVQMTBWHCD-JZUOWUOYSA-N	-1	0	302.458	5.993	10	30		DKEERM
CCCCCCC[C@@H](C(=O)[O-])c1c(Cl)cccc1Cl	ZINC000584593837	337373657	/nfs/dbraw/zinc/37/36/57/337373657.db2.gz	GCPJDSKADBVLJY-LLVKDONJSA-N	-1	0	303.229	5.522	10	30		DKEERM
CCCCCCC[C@H](C(=O)[O-])c1c(Cl)cccc1Cl	ZINC000584593848	337373730	/nfs/dbraw/zinc/37/37/30/337373730.db2.gz	GCPJDSKADBVLJY-NSHDSACASA-N	-1	0	303.229	5.522	10	30		DKEERM
CCCCCCCC[C@@H](C(=O)[O-])c1c(Cl)cccc1Cl	ZINC000584593996	337373681	/nfs/dbraw/zinc/37/36/81/337373681.db2.gz	NRJIEAIDBXHMOE-GFCCVEGCSA-N	-1	0	317.256	5.912	10	30		DKEERM
CCCCCCCC[C@H](C(=O)[O-])c1c(Cl)cccc1Cl	ZINC000584593997	337373710	/nfs/dbraw/zinc/37/37/10/337373710.db2.gz	NRJIEAIDBXHMOE-LBPRGKRZSA-N	-1	0	317.256	5.912	10	30		DKEERM
CCCCCCCCCCCCc1cccc(C)c1C(=O)[O-]	ZINC000584597148	337374355	/nfs/dbraw/zinc/37/43/55/337374355.db2.gz	GLHONIKXGODBGX-UHFFFAOYSA-N	-1	0	304.474	6.157	10	30		DKEERM
CCCCCCCC(=O)OCCCCCCCCCC(=O)[O-]	ZINC000584602122	337371001	/nfs/dbraw/zinc/37/10/01/337371001.db2.gz	QRNVSZYYGKVESH-UHFFFAOYSA-N	-1	0	314.466	5.096	10	30		DKEERM
CCCCCCCCCC(=O)OCCCCCCCC(=O)[O-]	ZINC000584602173	337371104	/nfs/dbraw/zinc/37/11/04/337371104.db2.gz	WASBFLVMGGIBOJ-UHFFFAOYSA-N	-1	0	314.466	5.096	10	30		DKEERM
CCCCCCCCCCCCCC[C@@H](C(=O)[O-])C(C)(C)O	ZINC000584604837	337371380	/nfs/dbraw/zinc/37/13/80/337371380.db2.gz	ORJYMDARFHZGBM-KRWDZBQOSA-N	-1	0	314.510	5.549	10	30		DKEERM
CCCCCCCCCCCCCC[C@H](C(=O)[O-])C(C)(C)O	ZINC000584604838	337371458	/nfs/dbraw/zinc/37/14/58/337371458.db2.gz	ORJYMDARFHZGBM-QGZVFWFLSA-N	-1	0	314.510	5.549	10	30		DKEERM
CCCCCC/C=C\C=C/C/C=C\C=C\CCCCC(=O)[O-]	ZINC000584639414	337379814	/nfs/dbraw/zinc/37/98/14/337379814.db2.gz	DGWSBZGTZOYOPK-SBLUAAQFSA-N	-1	0	304.474	6.217	10	30		DKEERM
CCCCCCCCCCCCCCSC(=O)CC(=O)[O-]	ZINC000584649998	337380627	/nfs/dbraw/zinc/38/06/27/337380627.db2.gz	CYRKJPNDDXVRDH-UHFFFAOYSA-N	-1	0	316.507	5.422	10	30		DKEERM
C[C@H]1CCCC(C)(C)[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000584650553	337380752	/nfs/dbraw/zinc/38/07/52/337380752.db2.gz	QTHFCGXZAIJYGR-MKUCCSDHSA-N	-1	0	314.256	5.333	10	30		DKEERM
CCCCCCCCCCCCCC(=O)OC(C)(C)C(=O)[O-]	ZINC000584651131	337380863	/nfs/dbraw/zinc/38/08/63/337380863.db2.gz	PUBNAWXVQGKLQO-UHFFFAOYSA-N	-1	0	314.466	5.094	10	30		DKEERM
CC(C)c1cccc(C(C)C)c1/N=C/c1cccc([O-])c1Cl	ZINC000584662171	337378402	/nfs/dbraw/zinc/37/84/02/337378402.db2.gz	QJIMJEVFVUIXFN-SRZZPIQSSA-N	-1	0	315.844	6.043	10	30		DKEERM