smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1c2ccc3ccccc3c2[C@H]2C=CC[C@H]2[C@@H]1c1ccc(Br)cc1	ZINC000000783518	132232536	/nfs/dbraw/zinc/23/25/36/132232536.db2.gz	QXFVAFMBSIXVEP-IMSXRSKXSA-N	0	0	418.334	6.370	1	10		HKCFRN
CC(=O)N1c2ccc3ccccc3c2[C@H]2C=CC[C@@H]2[C@@H]1c1ccc(Br)cc1	ZINC000004832900	132290029	/nfs/dbraw/zinc/29/00/29/132290029.db2.gz	QXFVAFMBSIXVEP-HFMPRLQTSA-N	0	0	418.334	6.370	1	10		HKCFRN
CC(C)=CCC/C(C)=C/COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000005707026	291283896	/nfs/dbraw/zinc/28/38/96/291283896.db2.gz	JVTPNJZXKNTJEF-OVCLIPMQSA-N	0	0	406.478	5.253	1	10	biogenic,in-vitro	HKCFRN
CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc(O)c1O	ZINC000005854653	291287548	/nfs/dbraw/zinc/28/75/48/291287548.db2.gz	HCBKENVWCDLQOA-JOCHJYFZSA-N	0	0	424.493	5.233	1	10	endogenous,in-man	HKCFRN
CC(=O)N1c2ccc3ccccc3c2[C@H]2C=CC[C@H]2[C@H]1c1ccc(Br)cc1	ZINC000013154403	132454812	/nfs/dbraw/zinc/45/48/12/132454812.db2.gz	QXFVAFMBSIXVEP-YZUZCNPQSA-N	0	0	418.334	6.370	1	10		HKCFRN
CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1CCC(=O)c1ccc(O)cc1O	ZINC000013340429	571697992	/nfs/dbraw/zinc/69/79/92/571697992.db2.gz	FVNFXIPJDHVJGE-REZTVBANSA-N	0	0	410.510	5.560	1	10	endogenous,in-man	HKCFRN
Oc1cccc(CCCCCCCCCCCCCCc2cccc(O)c2O)c1O	ZINC000013377999	291299234	/nfs/dbraw/zinc/29/92/34/291299234.db2.gz	FSVHMBMWKKBSAK-UHFFFAOYSA-N	0	0	414.586	6.975	1	10	biogenic,in-vitro	HKCFRN
COc1ccc([C@H]2COc3c(ccc4c3C=C[C@](C)(CCC=C(C)C)O4)C2)c(O)c1O	ZINC000014614051	291295427	/nfs/dbraw/zinc/29/54/27/291295427.db2.gz	GRHKVSQNMXZXME-DWXRJYCRSA-N	0	0	422.521	5.736	1	10	biogenic,in-vitro	HKCFRN
CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	ZINC000014615806	560223157	/nfs/dbraw/zinc/22/31/57/560223157.db2.gz	ILCMVLORKWIOOH-CEMXSPGASA-N	0	0	424.493	5.451	1	10	in-vitro	HKCFRN
CC(C)=CCCC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O	ZINC000015120650	560228573	/nfs/dbraw/zinc/22/85/73/560228573.db2.gz	AMSGNHVRVKYLPO-CEMXSPGASA-N	0	0	424.493	5.451	1	10	in-vitro	HKCFRN
CC1(C)CCc2c3c(c4c(c2O1)CCC(C)(C)O4)C(=O)C[C@H](c1ccc(O)c(O)c1)O3	ZINC000015147567	291289453	/nfs/dbraw/zinc/28/94/53/291289453.db2.gz	JZNUJZPOJAHBOH-LJQANCHMSA-N	0	0	424.493	5.012	1	10	biogenic,in-vitro	HKCFRN
CCCCCCN(CCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000017161659	558824584	/nfs/dbraw/zinc/82/45/84/558824584.db2.gz	QEOUHOJWMJTMFX-OBGWFSINSA-N	0	0	414.637	8.372	1	10		HKCFRN
CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)c(O)c1)CC3=O)C=CC(C)(C)O2	ZINC000032297054	291286729	/nfs/dbraw/zinc/28/67/29/291286729.db2.gz	MUADCOGGQPLCBH-FQEVSTJZSA-N	0	0	422.477	5.203	1	10	biogenic,in-vitro	HKCFRN
Oc1cccc(CCCCC/C=C\CCCCCCCc2cccc(O)c2O)c1O	ZINC000032303250	291299263	/nfs/dbraw/zinc/29/92/63/291299263.db2.gz	NAKZWEKDEOZWPV-IWQZZHSRSA-N	0	0	412.570	6.751	1	10	biogenic,in-vitro	HKCFRN
Oc1cccc(CC/C=C\C/C=C\CCCCCCCc2cccc(O)c2O)c1O	ZINC000033831410	291299242	/nfs/dbraw/zinc/29/92/42/291299242.db2.gz	GRNMSFHYESOOJH-QGXVWARISA-N	0	0	410.554	6.527	1	10	biogenic,in-vitro	HKCFRN
CC(C)=CCC/C(C)=C/Cc1c2oc3c(c2cc(O)c1O)COc1cc(O)ccc1-3	ZINC000036401323	291284306	/nfs/dbraw/zinc/28/43/06/291284306.db2.gz	DDKLBJZRUKOEJA-VIZOYTHASA-N	0	0	406.478	6.344	1	10	biogenic,in-vitro	HKCFRN
CC(C)C=Cc1c(O)c(C=CC(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	ZINC000038900891	291283583	/nfs/dbraw/zinc/28/35/83/291283583.db2.gz	SOJXHIUZAHCLFY-AOPIPTQKSA-N	0	0	424.493	5.554	1	10	biogenic,in-vitro	HKCFRN
COc1cc(O)ccc1CCCc1cc(O)c(O)c(CC=C(C)C)c1CC=C(C)C	ZINC000040872765	291294207	/nfs/dbraw/zinc/29/42/07/291294207.db2.gz	BUWRWZUUCOLPSX-UHFFFAOYSA-N	0	0	410.554	6.005	1	10	biogenic,in-vitro	HKCFRN
Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2ccncc2c1	ZINC000040973031	581092855	/nfs/dbraw/zinc/09/28/55/581092855.db2.gz	WIOACADMIOVUDW-UHFFFAOYSA-N	0	0	423.516	5.299	1	10		HKCFRN
CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(O)c1O	ZINC000059589074	291287558	/nfs/dbraw/zinc/28/75/58/291287558.db2.gz	ARKWSSISMOPLRP-QHCPKHFHSA-N	0	0	408.494	5.527	1	10	biogenic,in-vitro	HKCFRN
CC[C@H]1CCC[C@@]12CC(c1cc(O)c(O)c3c(O)cccc13)=Cc1cc(O)c(O)cc12	ZINC000085569198	291292956	/nfs/dbraw/zinc/29/29/56/291292956.db2.gz	PLJPZXRNBKWHMH-YHAMSUFESA-N	0	0	418.489	5.760	1	10	biogenic,in-vitro	HKCFRN
Oc1cccc2c(C3=Cc4cc(O)c(O)c5c4[C@@]4(CCC[C@@H]4C=C5)C3)cc(O)c(O)c12	ZINC000085569204	291298850	/nfs/dbraw/zinc/29/88/50/291298850.db2.gz	NDBSHPLPNRXPTH-WZQKQDCOSA-N	0	0	414.457	5.377	1	10	biogenic,in-vitro	HKCFRN
Oc1cc2c3c(c1O)CC[C@@H]1CCC[C@]31CC(c1cc(O)c(O)c3c(O)cccc13)=C2	ZINC000085569207	291298841	/nfs/dbraw/zinc/29/88/41/291298841.db2.gz	DSHMSNCQXQWAFC-QWXGXRTQSA-N	0	0	416.473	5.296	1	10	biogenic,in-vitro	HKCFRN
Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccccc2)cc1O	ZINC000085569225	291298886	/nfs/dbraw/zinc/29/88/86/291298886.db2.gz	DVAQPIIMGYQFIW-ZRDIBKRKSA-N	0	0	414.457	5.323	1	10	biogenic,in-vitro	HKCFRN
CCCCCc1cccc(CCc2c(/C=C/c3ccc(O)c(O)c3)ccc(O)c2O)c1	ZINC000085569246	291292016	/nfs/dbraw/zinc/29/20/16/291292016.db2.gz	JOYNBGDNNSXQFO-FMIVXFBMSA-N	0	0	418.533	6.197	1	10	biogenic,in-vitro	HKCFRN
CCCCCC1(OC(=O)[C@]23O[C@@]2(CC=C(C)C)C(=O)c2ccccc2C3=O)CCCC1	ZINC000085592750	291291007	/nfs/dbraw/zinc/29/10/07/291291007.db2.gz	VEYGIBPWFPPESO-UIOOFZCWSA-N	0	0	424.537	5.366	1	10	biogenic,in-vitro	HKCFRN
CCCCC[C@H](CCCC)[C@H](CC(=O)CCc1cc(O)c(O)c(OC)c1)OC(C)=O	ZINC000085624704	291291828	/nfs/dbraw/zinc/29/18/28/291291828.db2.gz	FMKUEHPHNWKTOZ-UGKGYDQZSA-N	0	0	422.562	5.317	1	10	biogenic,in-vitro	HKCFRN
CCCCC[C@H](CC(=O)C[C@H](CC(C)C)c1cc(O)c(O)c(OC)c1)OC(C)=O	ZINC000085624736	291291790	/nfs/dbraw/zinc/29/17/90/291291790.db2.gz	JLFRCTSBBQUCTI-FXAWDEMLSA-N	0	0	408.535	5.097	1	10	biogenic,in-vitro	HKCFRN
CC(C)=CCC/C(C)=C/Cc1c2oc(-c3ccc(O)cc3O)c(C)c2cc(O)c1O	ZINC000085996579	291284334	/nfs/dbraw/zinc/28/43/34/291284334.db2.gz	HGQFHBRDQMGDKQ-OVCLIPMQSA-N	0	0	408.494	6.466	1	10	biogenic,in-vitro	HKCFRN
CC(C)=CCc1c2c(c(O)c3c1O[C@@H](c1ccc(O)c(O)c1)CC3=O)CCC(C)(C)O2	ZINC000085999626	291286718	/nfs/dbraw/zinc/28/67/18/291286718.db2.gz	LXBLJHYLZRJNSA-HXUWFJFHSA-N	0	0	424.493	5.122	1	10	biogenic,in-vitro	HKCFRN
CC(C)=CCc1c(O)c(O)c(C=C(C)C)cc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	ZINC000095486051	291286391	/nfs/dbraw/zinc/28/63/91/291286391.db2.gz	QCMXRXGQMHTJNH-FQEVSTJZSA-N	0	0	410.466	5.147	1	10	biogenic,in-vitro	HKCFRN
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21	ZINC000003671137	560891726	/nfs/dbraw/zinc/89/17/26/560891726.db2.gz	HWTRKWRLQBDHNK-MZKRTTBSSA-N	0	0	403.884	6.537	2	10		HKCFRN
O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21	ZINC000004539474	560897325	/nfs/dbraw/zinc/89/73/25/560897325.db2.gz	HWTRKWRLQBDHNK-JTAQYXEDSA-N	0	0	403.884	6.537	2	10		HKCFRN
CC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@H]32)c(OC(C)=O)c1	ZINC000004571169	557568950	/nfs/dbraw/zinc/56/89/50/557568950.db2.gz	LZHKKEGNGAAPJH-UZINWLIJSA-N	0	0	413.473	5.517	2	10		HKCFRN
CC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@@H]32)c(OC(C)=O)c1	ZINC000004571175	557568946	/nfs/dbraw/zinc/56/89/46/557568946.db2.gz	LZHKKEGNGAAPJH-WOVHNISZSA-N	0	0	413.473	5.517	2	10		HKCFRN