smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1csc(-c2ccccc2)c1Cc1ccccc1	ZINC000000029105	169508648	/nfs/dbraw/zinc/50/86/48/169508648.db2.gz	ITOJCIBVLPNTRJ-UHFFFAOYSA-N	-1	0	294.375	4.704	1	0		CJAFRM
CC(C)=CCc1cc(C(C)=O)cc(CC=C(C)C)c1[O-]	ZINC000003473269	560188906	/nfs/dbraw/zinc/18/89/06/560188906.db2.gz	XVTRUNNIGJWXKK-UHFFFAOYSA-N	-1	0	272.388	4.612	1	0	in-vitro	CJAFRM
O=C([O-])c1ccc2c(c1)[nH]c(-c1ccoc1)c2C1CCCC1	ZINC000003612396	169902435	/nfs/dbraw/zinc/90/24/35/169902435.db2.gz	BLBBWYDVOZQBRR-UHFFFAOYSA-N	-1	0	295.338	4.784	1	0		CJAFRM
CC/C=C\C[C@@H]1O/C1=C/C=C\CCCCCCCC(=O)[O-]	ZINC000004654637	560198966	/nfs/dbraw/zinc/19/89/66/560198966.db2.gz	YZBZORUZOSCZRN-DSRRMRMISA-N	-1	0	292.419	4.997	1	0	in-vitro	CJAFRM
CC1=C(C(=O)[O-])CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12	ZINC000013299306	560213835	/nfs/dbraw/zinc/21/38/35/560213835.db2.gz	AVELPKSDGFIWLJ-PXNSSMCTSA-N	-1	0	298.426	4.825	1	0	in-vitro	CJAFRM
CC/C=C\C[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)[O-]	ZINC000013550169	571704646	/nfs/dbraw/zinc/70/46/46/571704646.db2.gz	BKKGUKSHPCTUGE-XNWHHTTESA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC/C=C\C[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)[O-]	ZINC000013550174	571704444	/nfs/dbraw/zinc/70/44/44/571704444.db2.gz	BKKGUKSHPCTUGE-LVQDURQUSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC(C)=Cc1nc2cc(C(=O)[O-])ccc2n1C1CCCCC1	ZINC000013588420	170566810	/nfs/dbraw/zinc/56/68/10/170566810.db2.gz	HKSGSHNGFFDVRH-UHFFFAOYSA-N	-1	0	298.386	4.663	1	0		CJAFRM
CCCC1(C(=O)Nc2ccccc2[S-])CCCCC1	ZINC000013813315	170597142	/nfs/dbraw/zinc/59/71/42/170597142.db2.gz	GIBQUYMCEXFBRU-UHFFFAOYSA-N	-1	0	277.433	4.664	1	0		CJAFRM
CC[C@@H](O)CCCCCCCCCCCCC(=O)[O-]	ZINC000014454655	560221722	/nfs/dbraw/zinc/22/17/22/560221722.db2.gz	KBDZCYDPGRYCRM-OAHLLOKOSA-N	-1	0	272.429	4.523	1	0	in-vitro	CJAFRM
CC[C@H](O)CCCCCCCCCCCCC(=O)[O-]	ZINC000014454656	560221698	/nfs/dbraw/zinc/22/16/98/560221698.db2.gz	KBDZCYDPGRYCRM-HNNXBMFYSA-N	-1	0	272.429	4.523	1	0	in-vitro	CJAFRM
C[C@@H](O)CCCCCCCCCCCCCC(=O)[O-]	ZINC000014454661	560221726	/nfs/dbraw/zinc/22/17/26/560221726.db2.gz	WQPQDBIUAFINBH-OAHLLOKOSA-N	-1	0	272.429	4.523	1	0	in-vitro	CJAFRM
C[C@H](O)CCCCCCCCCCCCCC(=O)[O-]	ZINC000014454662	560221723	/nfs/dbraw/zinc/22/17/23/560221723.db2.gz	WQPQDBIUAFINBH-HNNXBMFYSA-N	-1	0	272.429	4.523	1	0	in-vitro	CJAFRM
CCCCCC[C@@H](O)/C=C/C=C/CCCCCCC(=O)[O-]	ZINC000014494536	571710539	/nfs/dbraw/zinc/71/05/39/571710539.db2.gz	XTLVZNQEJRQDTP-FSQPMHOZSA-N	-1	0	296.451	4.855	1	0	endogenous,in-man	CJAFRM
CCCCCC[C@H](O)/C=C/C=C/CCCCCCC(=O)[O-]	ZINC000014494539	571710587	/nfs/dbraw/zinc/71/05/87/571710587.db2.gz	XTLVZNQEJRQDTP-WHLLTAFYSA-N	-1	0	296.451	4.855	1	0	endogenous,in-man	CJAFRM
CC/C=C\C/C=C\C/C=C/CCCCCC[C@@H](O)C(=O)[O-]	ZINC000014494686	571710623	/nfs/dbraw/zinc/71/06/23/571710623.db2.gz	JQXGCBKGIBTCHY-HBGKLGLESA-N	-1	0	294.435	4.631	1	0	endogenous,in-man	CJAFRM
CC/C=C\C/C=C\C/C=C/CCCCCC[C@H](O)C(=O)[O-]	ZINC000014494689	571710631	/nfs/dbraw/zinc/71/06/31/571710631.db2.gz	JQXGCBKGIBTCHY-SSEZVGHKSA-N	-1	0	294.435	4.631	1	0	endogenous,in-man	CJAFRM
CC/C=C/C/C=C/C=C/[C@@H](O)CCCCCCCC(=O)[O-]	ZINC000014494692	260019901	/nfs/dbraw/zinc/01/99/01/260019901.db2.gz	RIGGEAZDTKMXSI-YGZQPWFBSA-N	-1	0	294.435	4.631	1	0	endogenous,in-man	CJAFRM
CC[C@@H](O)/C=C/C=C\C/C=C\CCCCCCCC(=O)[O-]	ZINC000014494723	574413465	/nfs/dbraw/zinc/41/34/65/574413465.db2.gz	ILSZLGCGBGSHFR-SVBMXQAXSA-N	-1	0	294.435	4.631	1	0	endogenous,in-man	CJAFRM
CC(C)CCC/C=C\CC/C=C\CCCC(=O)[O-]	ZINC000014592777	170638318	/nfs/dbraw/zinc/63/83/18/170638318.db2.gz	PKYKYVUOJCITJQ-SFECMWDFSA-N	-1	0	252.398	4.960	1	0		CJAFRM
CC/C=C\C/C=C\C[C@H]1O[C@@H]1CCCCCCCC(=O)[O-]	ZINC000014616305	571716386	/nfs/dbraw/zinc/71/63/86/571716386.db2.gz	JTEGNNHWOIJBJZ-VLHUJMHNSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC/C=C\C/C=C\C[C@@H]1O[C@H]1CCCCCCCC(=O)[O-]	ZINC000014616306	571716344	/nfs/dbraw/zinc/71/63/44/571716344.db2.gz	JTEGNNHWOIJBJZ-ZQLDCXAZSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC(=O)[O-]	ZINC000014616307	571716368	/nfs/dbraw/zinc/71/63/68/571716368.db2.gz	JTEGNNHWOIJBJZ-ODDACQBXSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC/C=C\C[C@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)[O-]	ZINC000014616309	571716277	/nfs/dbraw/zinc/71/62/77/571716277.db2.gz	BKKGUKSHPCTUGE-KZYHBYJLSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC/C=C\C[C@@H]1O[C@H]1C/C=C/CCCCCCCC(=O)[O-]	ZINC000014616310	571716389	/nfs/dbraw/zinc/71/63/89/571716389.db2.gz	BKKGUKSHPCTUGE-OHIPZGMKSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC[C@H]1O[C@@H]1C/C=C\C/C=C/CCCCCCCC(=O)[O-]	ZINC000014616312	571716420	/nfs/dbraw/zinc/71/64/20/571716420.db2.gz	HKSDVVJONLXYKL-NDIBKUKTSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC[C@@H]1O[C@H]1C/C=C\C/C=C/CCCCCCCC(=O)[O-]	ZINC000014616313	571716299	/nfs/dbraw/zinc/71/62/99/571716299.db2.gz	HKSDVVJONLXYKL-PAWFHBBHSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC[C@H]1O[C@H]1C/C=C\C/C=C/CCCCCCCC(=O)[O-]	ZINC000014616314	571716373	/nfs/dbraw/zinc/71/63/73/571716373.db2.gz	HKSDVVJONLXYKL-XFWWAVLESA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CCCCCC(=O)CCCCCCCCCC(=O)[O-]	ZINC000014619628	571716684	/nfs/dbraw/zinc/71/66/84/571716684.db2.gz	ANQQVTWQIBPDKQ-UHFFFAOYSA-N	-1	0	270.413	4.731	1	0	endogenous,in-man	CJAFRM
CC/C=C\C=C\C=C/C=C/CCCCC(=O)CCC(=O)[O-]	ZINC000014619890	574413582	/nfs/dbraw/zinc/41/35/82/574413582.db2.gz	ZYOSGENSARGRME-WYVWLRFESA-N	-1	0	290.403	4.616	1	0	endogenous,in-man	CJAFRM
CCC[C@H](CC)C[C@H](C)Cc1cc(CC)c(CC(=O)[O-])o1	ZINC000015257506	170660537	/nfs/dbraw/zinc/66/05/37/170660537.db2.gz	GJHOJUCNLYBQEQ-KBPBESRZSA-N	-1	0	294.435	4.864	1	0		CJAFRM
O=C([O-])c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1	ZINC000026182976	171475405	/nfs/dbraw/zinc/47/54/05/171475405.db2.gz	KWSMAJWWZSBQRW-UHFFFAOYSA-N	-1	0	298.338	4.919	1	0		CJAFRM
CCSc1cccc(-c2ccc([C@@H](C)C(=O)[O-])cc2)c1	ZINC000026941745	171503630	/nfs/dbraw/zinc/50/36/30/171503630.db2.gz	QGKUCOODYMVNGO-GFCCVEGCSA-N	-1	0	286.396	4.654	1	0	in-vivo	CJAFRM
CCSc1cccc(-c2ccc([C@H](C)C(=O)[O-])cc2)c1	ZINC000026941751	171503599	/nfs/dbraw/zinc/50/35/99/171503599.db2.gz	QGKUCOODYMVNGO-LBPRGKRZSA-N	-1	0	286.396	4.654	1	0	in-vivo	CJAFRM
CC/C=C\C[C@@H](O)/C=C/C=C/CCCCCCCC(=O)[O-]	ZINC000027643568	290878243	/nfs/dbraw/zinc/87/82/43/290878243.db2.gz	KLLGGGQNRTVBSU-ZDVUDORLSA-N	-1	0	294.435	4.631	1	0	biogenic	CJAFRM
CC(C)Cc1ccc(-c2ccc([C@H](C)C(=O)[O-])cc2)cc1	ZINC000028461298	171559203	/nfs/dbraw/zinc/55/92/03/171559203.db2.gz	WTQOWQDROYGBPH-AWEZNQCLSA-N	-1	0	282.383	4.740	1	0		CJAFRM
CC(=C\C(=O)[O-])/C=C\C=C(C)/C=C1\CCCc2ccccc21	ZINC000029399385	581097077	/nfs/dbraw/zinc/09/70/77/581097077.db2.gz	PPGNMFUMZSAZCW-BVTSRZRCSA-N	-1	0	294.394	4.940	1	0		CJAFRM
CCCCC[C@H](O)/C=C\C=C/CCCCCCCC(=O)[O-]	ZINC000031502614	171639070	/nfs/dbraw/zinc/63/90/70/171639070.db2.gz	HNICUWMFWZBIFP-JWFBTYQQSA-N	-1	0	296.451	4.855	1	0		CJAFRM
CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccccc1	ZINC000034571279	171844864	/nfs/dbraw/zinc/84/48/64/171844864.db2.gz	MVHHIVKPIOEVNA-SXGWCWSVSA-N	-1	0	294.325	4.628	1	0		CJAFRM
CC/C=C\C[C@@H]1O[C@H]1C/C=C\CCCCCCCC(=O)[O-]	ZINC000034961763	571752613	/nfs/dbraw/zinc/75/26/13/571752613.db2.gz	BKKGUKSHPCTUGE-WXDGQRKDSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC/C=C\C[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-]	ZINC000034961765	571752697	/nfs/dbraw/zinc/75/26/97/571752697.db2.gz	BKKGUKSHPCTUGE-TXWITMCUSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC[C@H]1O[C@H]1C/C=C\C/C=C\CCCCCCCC(=O)[O-]	ZINC000034961767	571752680	/nfs/dbraw/zinc/75/26/80/571752680.db2.gz	HKSDVVJONLXYKL-ADVGRWDSSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC[C@@H]1O[C@H]1C/C=C\C/C=C\CCCCCCCC(=O)[O-]	ZINC000034961768	571752569	/nfs/dbraw/zinc/75/25/69/571752569.db2.gz	HKSDVVJONLXYKL-RKMSSTJHSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC[C@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCCC(=O)[O-]	ZINC000034961770	571752695	/nfs/dbraw/zinc/75/26/95/571752695.db2.gz	HKSDVVJONLXYKL-WNXNINIXSA-N	-1	0	294.435	4.872	1	0	endogenous,in-man	CJAFRM
CC(C)=CCC/C(=C/CC/C(C)=C/CCC(C)=O)C(=O)[O-]	ZINC000035324701	290877827	/nfs/dbraw/zinc/87/78/27/290877827.db2.gz	QIMVLWYRLMXOML-JEVJTUMJSA-N	-1	0	292.419	4.840	1	0	biogenic,in-vitro	CJAFRM
CC[C@H](OC(=S)[N-]c1ccccc1)c1ccccc1	ZINC000040394380	174252858	/nfs/dbraw/zinc/25/28/58/174252858.db2.gz	ACTFVZQALUROCW-HNNXBMFYSA-N	-1	0	271.385	4.551	1	0		CJAFRM
CC[C@@H](OC(=S)[N-]c1ccccc1)c1ccccc1	ZINC000040394381	174252686	/nfs/dbraw/zinc/25/26/86/174252686.db2.gz	ACTFVZQALUROCW-OAHLLOKOSA-N	-1	0	271.385	4.551	1	0		CJAFRM
CC/C=C\C/C=C\C/C=C\C/C=C\CCSCC(=O)[O-]	ZINC000040834801	174417570	/nfs/dbraw/zinc/41/75/70/174417570.db2.gz	KBTOOHDAHNWJDH-LTKCOYKYSA-N	-1	0	294.460	4.999	1	0		CJAFRM
Cc1ccc(/C=C2\C=C(CC(=O)[O-])c3cc(F)ccc32)cc1	ZINC000040979176	174444800	/nfs/dbraw/zinc/44/48/00/174444800.db2.gz	BSBUARGYZOOGST-RIYZIHGNSA-N	-1	0	294.325	4.546	1	0		CJAFRM
CCC(CC)(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	ZINC000071318376	176122051	/nfs/dbraw/zinc/12/20/51/176122051.db2.gz	AWNQOTCRVVFDHZ-UHFFFAOYSA-N	-1	0	286.346	4.635	1	0		CJAFRM
CC(/C=C/C=C(/C)C1=C[C@H]2CC[C@]1(C)C2(C)C)=C\C(=O)[O-]	ZINC000071329388	176124040	/nfs/dbraw/zinc/12/40/40/176124040.db2.gz	RGIRSBOJHNWSGM-RJZLKRBASA-N	-1	0	286.415	4.902	1	0		CJAFRM
Cc1c(C(=O)[O-])sc2c(-c3ccsc3)csc12	ZINC000084706542	178918284	/nfs/dbraw/zinc/91/82/84/178918284.db2.gz	ZNKZRVBUGFAHCG-UHFFFAOYSA-N	-1	0	280.395	4.698	1	0		CJAFRM
CCCCC[C@@H]1C=C[C@@H](CCCCCCC(=O)[O-])[C@H](O)C1	ZINC000085492961	560074997	/nfs/dbraw/zinc/07/49/97/560074997.db2.gz	IMFKTHUZGVQOAQ-BRWVUGGUSA-N	-1	0	296.451	4.545	1	0	biogenic,in-vitro	CJAFRM
C[C@@H]1CC[C@@H]2CC3=C(C(=O)[O-])CC[C@@]31[C@]2(C)C1CCCC1	ZINC000085549168	290879419	/nfs/dbraw/zinc/87/94/19/290879419.db2.gz	YQXNSCBCKDVMTC-VOQHCJDSSA-N	-1	0	288.431	4.794	1	0	biogenic,in-vitro	CJAFRM
CC(/C=C/C=C(C)\C=C1/CCCC(C)=C1C)=C\C(=O)[O-]	ZINC000095553900	185008122	/nfs/dbraw/zinc/00/81/22/185008122.db2.gz	RPQYCEYLWVFLBS-ZSGAMZCJSA-N	-1	0	272.388	4.967	1	0		CJAFRM
Cc1ccc(Sc2c(C(=O)[O-])[nH]c3cccc(C)c32)cc1	ZINC000095580890	185011271	/nfs/dbraw/zinc/01/12/71/185011271.db2.gz	NPQMHPKEOPFQSY-UHFFFAOYSA-N	-1	0	297.379	4.634	1	0		CJAFRM
Cc1oc(C(=O)[O-])cc1Nc1ccc(-c2ccccc2)cc1	ZINC000169343481	188659677	/nfs/dbraw/zinc/65/96/77/188659677.db2.gz	ZVRDOKWSZFZDEE-UHFFFAOYSA-N	-1	0	293.322	4.697	1	0		CJAFRM
CCC[C@H](O)C/C=C/C/C=C/CCCCCCCC(=O)[O-]	ZINC000212439856	260338970	/nfs/dbraw/zinc/33/89/70/260338970.db2.gz	MZQXAWAWDWCIKG-VFELAICQSA-N	-1	0	296.451	4.855	1	0		CJAFRM