smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC(=O)/C=C/CCc1ccccc1	14651898	573877832	/nfs/dbraw/zinc/87/78/32/573877832.db2.gz	ODCSFCQFCURYEG-YRNVUSSQSA-N	0	0	188.270	3.155	1	30		AGEFRN
C=C(C)/C=C\[C@H]1CC1(C)C	95910770	560058505	/nfs/dbraw/zinc/05/85/05/560058505.db2.gz	RESIMHRPGANVBX-UDIARPCQSA-N	0	0	136.238	3.165	1	30	biogenic,in-vitro	AGEFRN
C=C1C=C(C)C(=C)C1(C)C	85972381	560066095	/nfs/dbraw/zinc/06/60/95/560066095.db2.gz	ZYNJIWMABWRUJT-UHFFFAOYSA-N	0	0	134.222	3.085	1	30	biogenic,in-vitro	AGEFRN
C=C1C=C[C@@H](C(=C)C)CC1	85644727	560067230	/nfs/dbraw/zinc/06/72/30/560067230.db2.gz	AIHLLNBDCIXTFL-SNVBAGLBSA-N	0	0	134.222	3.085	1	30	biogenic,in-vitro	AGEFRN
C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@H]3[C@@H]2OC	85546661	560070627	/nfs/dbraw/zinc/07/06/27/560070627.db2.gz	LLHPHBPRKKKJBB-CLPYTZEMSA-N	0	0	192.302	3.014	1	30	biogenic,in-vitro	AGEFRN
C=C1[C@@H]2C[C@H]3[C@H](CCC[C@@]13C)C2	85546703	560070628	/nfs/dbraw/zinc/07/06/28/560070628.db2.gz	DKAILBKDKWVWOM-RHYQMDGZSA-N	0	0	162.276	3.389	1	30	biogenic,in-vitro	AGEFRN
C=C(C)[C@@H]1C=C(C)CCC1	85540051	560072391	/nfs/dbraw/zinc/07/23/91/560072391.db2.gz	UXZIDIYMFIBDKT-JTQLQIEISA-N	0	0	136.238	3.309	1	30	biogenic,in-vitro	AGEFRN
C=C[C@]1(C)CCC[C@@H](C(=C)C)O1	59586186	560083014	/nfs/dbraw/zinc/08/30/14/560083014.db2.gz	RGPDUZJTXGUAPI-WDEREUQCSA-N	0	0	166.264	3.076	1	30	biogenic,in-vitro	AGEFRN
C1=C[C@@H]2O[C@@H]2c2ccc3ccccc3c21	6118264	560205305	/nfs/dbraw/zinc/20/53/05/560205305.db2.gz	ALTXUIJFJAHUPS-UONOGXRCSA-N	0	0	194.233	3.307	1	30	in-vitro	AGEFRN
C=C1CCC(C(C)(C)OC(C)=O)CC1	14588944	560222626	/nfs/dbraw/zinc/22/26/26/560222626.db2.gz	IWKXKWUCSZHJEK-UHFFFAOYSA-N	0	0	196.290	3.075	1	30	in-vitro	AGEFRN
CCCCCCC[C@H](C)OC	86047277	1169120554	/nfs/dbraw/zinc/12/05/54/1169120554.db2.gz	PXCMAGVBCRCVFB-JTQLQIEISA-N	0	0	158.285	3.382	1	30		AGEFRN
C=C(C)c1ccc(C)c(OC)c1	149411681	1169252271	/nfs/dbraw/zinc/25/22/71/1169252271.db2.gz	SHZSFIUMTQEXDN-UHFFFAOYSA-N	0	0	162.232	3.037	1	30		AGEFRN
C=C(C)c1ccc(C)cc1OC	196073596	1169294826	/nfs/dbraw/zinc/29/48/26/1169294826.db2.gz	LDQHURFLDDRWGZ-UHFFFAOYSA-N	0	0	162.232	3.037	1	30		AGEFRN
C=C(C)c1cc(OC)c(C)cc1OC	196830478	1169296195	/nfs/dbraw/zinc/29/61/95/1169296195.db2.gz	BKYVJXZONZSTIB-UHFFFAOYSA-N	0	0	192.258	3.045	1	30		AGEFRN
C=C(C)c1cccc(OC)c1C	223724288	1169360237	/nfs/dbraw/zinc/36/02/37/1169360237.db2.gz	LFJSDOPRELEYLN-UHFFFAOYSA-N	0	0	162.232	3.037	1	30		AGEFRN
C=C(C)[C@H]1CCC(C)=C(OC(C)=O)C1	13304896	571696786	/nfs/dbraw/zinc/69/67/86/571696786.db2.gz	JHXHCWZOYQCWJN-NSHDSACASA-N	0	0	194.274	3.200	1	30	endogenous,in-man	AGEFRN
C=C(C)[C@@H]1CCC(C)=C(OC(C)=O)C1	13304892	571696849	/nfs/dbraw/zinc/69/68/49/571696849.db2.gz	JHXHCWZOYQCWJN-LLVKDONJSA-N	0	0	194.274	3.200	1	30	endogenous,in-man	AGEFRN
CS/C=C\C#CCc1ccccc1	14593686	571714824	/nfs/dbraw/zinc/71/48/24/571714824.db2.gz	BQJDNQQWNLQSGB-XFFZJAGNSA-N	0	0	188.295	3.109	1	30	endogenous,in-man	AGEFRN
C=C[C@H](C=C(C)C)C(C)(C)OC(C)=O	14690794	571720784	/nfs/dbraw/zinc/72/07/84/571720784.db2.gz	NHUKUXHBUOLLAY-LLVKDONJSA-N	0	0	196.290	3.097	1	30	endogenous,in-man	AGEFRN
C=C[C@@H](C=C(C)C)C(C)(C)OC(C)=O	14690796	571721035	/nfs/dbraw/zinc/72/10/35/571721035.db2.gz	NHUKUXHBUOLLAY-NSHDSACASA-N	0	0	196.290	3.097	1	30	endogenous,in-man	AGEFRN
C=CC(C)(C)[C@@H](C=C(C)C)OC(C)=O	14822570	571724785	/nfs/dbraw/zinc/72/47/85/571724785.db2.gz	NGIKFWJEQGLTBM-LLVKDONJSA-N	0	0	196.290	3.097	1	30	endogenous,in-man	AGEFRN
C=CC(C)(C)[C@H](C=C(C)C)OC(C)=O	14822572	571724873	/nfs/dbraw/zinc/72/48/73/571724873.db2.gz	NGIKFWJEQGLTBM-NSHDSACASA-N	0	0	196.290	3.097	1	30	endogenous,in-man	AGEFRN
C=C/C(C)=C/C=C/C(=C)C	113281068	571787208	/nfs/dbraw/zinc/78/72/08/571787208.db2.gz	HPZWSJQQCJZBBG-LQPGMRSMSA-N	0	0	134.222	3.251	1	30	in-vitro	AGEFRN
C=CC(C)(C)/C=C/C(=C)C	85972551	571792463	/nfs/dbraw/zinc/79/24/63/571792463.db2.gz	BYLJEQIUXOYKOB-BQYQJAHWSA-N	0	0	136.238	3.331	1	30	endogenous,in-man	AGEFRN
C=C(C)[C@H]1C=C(C)CCC1	71404510	572751977	/nfs/dbraw/zinc/75/19/77/572751977.db2.gz	UXZIDIYMFIBDKT-SNVBAGLBSA-N	0	0	136.238	3.309	1	30		AGEFRN
CC/C=C\CC1=C(C)C(=O)CC1	38611148	574414422	/nfs/dbraw/zinc/41/44/22/574414422.db2.gz	GVONPEQEUQYVNH-PLNGDYQASA-N	0	0	164.248	3.022	1	30	endogenous,in-man	AGEFRN
C(#CC1CCCCC1)c1ccccn1	28525865	166045035	/nfs/dbraw/zinc/04/50/35/166045035.db2.gz	WDQDPHLOSGNFKP-UHFFFAOYSA-N	0	0	185.270	3.013	1	30	in-vivo	AGEFRN
C(=N/Oc1ccccc1)\c1ccccc1	13610890	166046981	/nfs/dbraw/zinc/04/69/81/166046981.db2.gz	DVMZBNAFEMOUBT-SDNWHVSQSA-N	0	0	197.237	3.100	1	30		AGEFRN
C1#CCCCCCCCC1	64624318	166071012	/nfs/dbraw/zinc/07/10/12/166071012.db2.gz	BGMJEAAFHCTKBY-UHFFFAOYSA-N	0	0	136.238	3.124	1	30	in-vitro	AGEFRN
C=C(C)CCc1occc1C	14592214	166116924	/nfs/dbraw/zinc/11/69/24/166116924.db2.gz	OGQMYOKLFYJRGZ-UHFFFAOYSA-N	0	0	150.221	3.097	1	30	biogenic,in-vitro	AGEFRN
C=C(C)[C@H]1CC[C@]23COC=C[C@H]2[C@@H]3C1	28824367	166129706	/nfs/dbraw/zinc/12/97/06/166129706.db2.gz	KARNPWXWRMEABH-CYDGBPFRSA-N	0	0	190.286	3.139	1	30		AGEFRN
C=C(C)c1cc2cc(OC)ccc2o1	135759340	166133352	/nfs/dbraw/zinc/13/33/52/166133352.db2.gz	JNEUPZYEPHSJNK-UHFFFAOYSA-N	0	0	188.226	3.475	1	30		AGEFRN
C=C(CC)Cc1ccc(OC)cc1	40913497	166134185	/nfs/dbraw/zinc/13/41/85/166134185.db2.gz	HLMUPQKIHXOJGQ-UHFFFAOYSA-N	0	0	176.259	3.204	1	30		AGEFRN
C=C/C=C/[C@H]1C(C)=CC(=O)CC1(C)C	5766760	166142093	/nfs/dbraw/zinc/14/20/93/166142093.db2.gz	YKVWPZJHENXDAJ-SYTKJHMZSA-N	0	0	190.286	3.290	1	30	in-man	AGEFRN
C=C/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C	5766755	166142274	/nfs/dbraw/zinc/14/22/74/166142274.db2.gz	YKVWPZJHENXDAJ-NNNHXZLVSA-N	0	0	190.286	3.290	1	30	in-man	AGEFRN
C=CCCCN1CCC[C@H](C)C1=S	1631795	166166523	/nfs/dbraw/zinc/16/65/23/166166523.db2.gz	WJPOKTWMHZMQLE-JTQLQIEISA-N	0	0	197.347	3.012	1	30		AGEFRN
C=CCCCN1CCC[C@@H](C)C1=S	5836805	166167359	/nfs/dbraw/zinc/16/73/59/166167359.db2.gz	WJPOKTWMHZMQLE-SNVBAGLBSA-N	0	0	197.347	3.012	1	30		AGEFRN
C=CC[C@@](C)(O)/C=C/c1ccccc1	8689903	166202290	/nfs/dbraw/zinc/20/22/90/166202290.db2.gz	BXMXCBXRCIPSMO-YGNAEDSMSA-N	0	0	188.270	3.027	1	30		AGEFRN
C=CC[C@](C)(O)/C=C/c1ccccc1	8689904	166204819	/nfs/dbraw/zinc/20/48/19/166204819.db2.gz	BXMXCBXRCIPSMO-STRFDMGBSA-N	0	0	188.270	3.027	1	30		AGEFRN
C=CCc1oc(C)nc1CCCC	1645089	166208551	/nfs/dbraw/zinc/20/85/51/166208551.db2.gz	FZPOHNZVFUNVDI-UHFFFAOYSA-N	0	0	179.263	3.054	1	30		AGEFRN
C=C[C@@H](C=C(C)C)C(=C)C	85646782	166212834	/nfs/dbraw/zinc/21/28/34/166212834.db2.gz	ZQGDEJAPCUGBRH-JTQLQIEISA-N	0	0	136.238	3.331	1	30	biogenic	AGEFRN
C=C[C@H](C=C(C)C)C(=C)C	85646780	166220141	/nfs/dbraw/zinc/22/01/41/166220141.db2.gz	ZQGDEJAPCUGBRH-SNVBAGLBSA-N	0	0	136.238	3.331	1	30	biogenic	AGEFRN
C=C[C@]1(C)CCC=C2C(=O)CCC[C@H]21	72139649	166222021	/nfs/dbraw/zinc/22/20/21/166222021.db2.gz	LTJLOOSMTDHEDS-DGCLKSJQSA-N	0	0	190.286	3.268	1	30		AGEFRN
C=C[C@]1(C)CCC=C2C(=O)CCC[C@@H]21	72139647	166222025	/nfs/dbraw/zinc/22/20/25/166222025.db2.gz	LTJLOOSMTDHEDS-WCQYABFASA-N	0	0	190.286	3.268	1	30		AGEFRN
CC(/C=C/c1cccc(Cl)c1)=N/O	101950261	166229755	/nfs/dbraw/zinc/22/97/55/166229755.db2.gz	VVMWYPSTSXTRDL-ZHDSEDTHSA-N	0	0	195.649	3.203	1	30		AGEFRN
CC(/C=C/c1cccc(Cl)c1)=N\O	45337116	166230603	/nfs/dbraw/zinc/23/06/03/166230603.db2.gz	VVMWYPSTSXTRDL-DOQHAEMYSA-N	0	0	195.649	3.203	1	30		AGEFRN
CC(/C=N/O)=C\c1ccc(Cl)cc1	45337114	166231735	/nfs/dbraw/zinc/23/17/35/166231735.db2.gz	BIRMMOKEXDRBDP-ULBORTECSA-N	0	0	195.649	3.203	1	30		AGEFRN
Cc1ccc(/N=C\c2ccco2)cc1	478374	168797913	/nfs/dbraw/zinc/79/79/13/168797913.db2.gz	DGEJSIQDHCQUSU-LCYFTJDESA-N	0	0	185.226	3.339	1	30		AGEFRN
C=C(C)C(=O)/C=C/C=C/c1ccccc1	8682285	171022261	/nfs/dbraw/zinc/02/22/61/171022261.db2.gz	YIIMSMXCURRONT-JMQWPVDRSA-N	0	0	198.265	3.401	1	30		AGEFRN
C=C[C@@]1(C)CCC=C2C(=O)CCC[C@@H]21	36381602	171060848	/nfs/dbraw/zinc/06/08/48/171060848.db2.gz	LTJLOOSMTDHEDS-AAEUAGOBSA-N	0	0	190.286	3.268	1	30		AGEFRN
CCCCCCCCC(O)=CC(C)=O	43422658	171088028	/nfs/dbraw/zinc/08/80/28/171088028.db2.gz	PGCYJKDJSLVDGX-UHFFFAOYSA-N	0	0	198.306	3.285	1	30		AGEFRN
C=C[C@@]1(C)CCC=C2C(=O)CCC[C@H]21	72139648	171109103	/nfs/dbraw/zinc/10/91/03/171109103.db2.gz	LTJLOOSMTDHEDS-YPMHNXCESA-N	0	0	190.286	3.268	1	30		AGEFRN
C=C(C)C(=O)/C=C\C=C\c1ccccc1	73057681	171110969	/nfs/dbraw/zinc/11/09/69/171110969.db2.gz	YIIMSMXCURRONT-QZTBCQRESA-N	0	0	198.265	3.401	1	30		AGEFRN
C=C(C)C(=O)/C=C\C=C/c1ccccc1	73057674	171111041	/nfs/dbraw/zinc/11/10/41/171111041.db2.gz	YIIMSMXCURRONT-SQXCDDPUSA-N	0	0	198.265	3.401	1	30		AGEFRN
C=C(C)C(=O)/C=C/C=C\c1ccccc1	73057678	171111077	/nfs/dbraw/zinc/11/10/77/171111077.db2.gz	YIIMSMXCURRONT-NAKBGQTNSA-N	0	0	198.265	3.401	1	30		AGEFRN
CCCCCCCC(O)=C(C=O)CC	103276048	171147215	/nfs/dbraw/zinc/14/72/15/171147215.db2.gz	JRKFPEJLVJQJGH-LLVKDONJSA-N	0	0	198.306	3.141	1	30		AGEFRN
CCCCCCCC(O)=C(C=O)CC	103276046	171147336	/nfs/dbraw/zinc/14/73/36/171147336.db2.gz	JRKFPEJLVJQJGH-NSHDSACASA-N	0	0	198.306	3.141	1	30		AGEFRN
CC#Cc1ccc2ccccc2c1	73224462	171194843	/nfs/dbraw/zinc/19/48/43/171194843.db2.gz	ZGOSSPHYGCSKIJ-UHFFFAOYSA-N	0	0	166.223	3.211	1	30		AGEFRN
C=CCCCCCCCCCNO	103259233	171205459	/nfs/dbraw/zinc/20/54/59/171205459.db2.gz	FXGAROSFXLWDJD-UHFFFAOYSA-N	0	0	185.311	3.272	1	30		AGEFRN
C=C[C@](C)(CCCC(C)C)OC(C)=O	5758867	171205475	/nfs/dbraw/zinc/20/54/75/171205475.db2.gz	DMSMQGBPJBKXNU-GFCCVEGCSA-N	0	0	198.306	3.321	1	30	biogenic,in-vitro	AGEFRN
C#CCO[C@@H]1C[C@H](C)CC[C@H]1C(=C)C	28824365	171211999	/nfs/dbraw/zinc/21/19/99/171211999.db2.gz	NOFLTWKPJLGXLL-FRRDWIJNSA-N	0	0	192.302	3.017	1	30		AGEFRN
C#CCO[C@@](C)(C=C)CCC=C(C)C	28824363	171212048	/nfs/dbraw/zinc/21/20/48/171212048.db2.gz	AQNKKCNNBOPCBM-ZDUSSCGKSA-N	0	0	192.302	3.327	1	30		AGEFRN
C#CCOC/C=C(\C)CCC=C(C)C	28824362	171212082	/nfs/dbraw/zinc/21/20/82/171212082.db2.gz	NZWRILVCJIAXRF-UKTHLTGXSA-N	0	0	192.302	3.329	1	30		AGEFRN
C=C1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C	196116035	290676999	/nfs/dbraw/zinc/67/69/99/290676999.db2.gz	GMHPLWSAPIGJME-UTLUCORTSA-N	0	0	150.265	3.245	1	30	biogenic	AGEFRN
C=C(C)/C=C/[C@H]1CC1(C)C	70454518	290747099	/nfs/dbraw/zinc/74/70/99/290747099.db2.gz	RESIMHRPGANVBX-CYNONHLPSA-N	0	0	136.238	3.165	1	30	biogenic,in-vitro	AGEFRN
C=CCCCC1=CCCC1	81174686	343593035	/nfs/dbraw/zinc/59/30/35/343593035.db2.gz	MVAOENSPKFIXGH-UHFFFAOYSA-N	0	0	136.238	3.453	1	30		AGEFRN