smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCCSC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2	ZINC000169343746	197744653	/nfs/dbraw/zinc/74/46/53/197744653.db2.gz	QKGNLXOBZKUVAA-KYKMUFIXSA-N	-1	0	324.486	4.291	1	30		DIEFRM
COc1cccc(/C=C/C(=O)c2c([O-])ccc3ccccc32)c1	ZINC000073220675	191294282	/nfs/dbraw/zinc/29/42/82/191294282.db2.gz	WTEGMUZITYCZNV-PKNBQFBNSA-N	-1	0	304.345	4.450	1	30		DIEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000005849327	181289283	/nfs/dbraw/zinc/28/92/83/181289283.db2.gz	WQBNGXOJBVBQKP-SUIOEDAWSA-N	-1	0	316.441	4.219	1	30	biogenic,in-vitro	DIEFRM
CC1(C)OC(=S)[N-]c2ccc(-c3ccc(C#N)s3)cc21	ZINC000013488866	181855492	/nfs/dbraw/zinc/85/54/92/181855492.db2.gz	XSBJYXLVQYKJTL-UHFFFAOYSA-N	-1	0	300.408	4.249	1	30		DIEFRM
CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)[O-]	ZINC000044418541	183408556	/nfs/dbraw/zinc/40/85/56/183408556.db2.gz	UWQUWWRSQDPSOK-RDJZCZTQSA-N	-1	0	310.434	4.132	1	30		DIEFRM
C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)[O-])C[C@@H](O)C[C@]3(C)[C@H]2CC1	ZINC000070454973	560047864	/nfs/dbraw/zinc/04/78/64/560047864.db2.gz	KLZNBERWPKTMAP-MYOQPVCSSA-N	-1	0	318.457	4.177	1	30	biogenic,in-vitro	DIEFRM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@@](C)(C(=O)[O-])CCC[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000014486102	571709337	/nfs/dbraw/zinc/70/93/37/571709337.db2.gz	GVGJRXSJJHLPGZ-RUSOHIBLSA-N	-1	0	318.457	4.011	1	30	endogenous,in-man	DIEFRM
C=C[C@@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@H]2CC1	ZINC000014505821	571711146	/nfs/dbraw/zinc/71/11/46/571711146.db2.gz	TWQIAJPCUCIDQX-XTDQBWQRSA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](O)[C@@]3(C)C(=O)[O-])[C@H]2CC1	ZINC000033831860	290928848	/nfs/dbraw/zinc/92/88/48/290928848.db2.gz	ZPZXDIXYWKXDHN-AEVHBADWSA-N	-1	0	318.457	4.177	1	30	biogenic,in-vitro	DIEFRM
O=C([O-])c1ccccc1O/N=C/c1cc(Cl)cc(Cl)c1	ZINC000013610950	181868319	/nfs/dbraw/zinc/86/83/19/181868319.db2.gz	GGMMCQLRVOXORL-CAOOACKPSA-N	-1	0	310.136	4.105	1	30		DIEFRM
O=C([O-])c1ccc(/C=N/Oc2cc(Cl)cc(Cl)c2)cc1	ZINC000013611090	181868734	/nfs/dbraw/zinc/86/87/34/181868734.db2.gz	ALWHCNINYKHFRE-CAOOACKPSA-N	-1	0	310.136	4.105	1	30		DIEFRM
CC1(C)CCc2cc(/C=C/C(=O)c3ccc(O)cc3[O-])ccc2O1	ZINC000043121107	183338916	/nfs/dbraw/zinc/33/89/16/183338916.db2.gz	ZQMZJSPYEFUKSJ-XVNBXDOJSA-N	-1	0	324.376	4.098	1	30	biogenic,in-vitro	DIEFRM
O=C([O-])c1ccccc1/C=N/Oc1cc(Cl)cc(Cl)c1	ZINC000013611085	181869115	/nfs/dbraw/zinc/86/91/15/181869115.db2.gz	DRKOOXUSRDXVHO-CAOOACKPSA-N	-1	0	310.136	4.105	1	30		DIEFRM
COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2[O-])cc1F	ZINC000039047164	183014006	/nfs/dbraw/zinc/01/40/06/183014006.db2.gz	FLHJWPPFFOMBLA-GORDUTHDSA-N	-1	0	306.720	4.089	1	30		DIEFRM
C#Cc1ccc(/C=C2\C=C(CC(=O)[O-])c3cc(F)ccc32)cc1	ZINC000040379424	183058097	/nfs/dbraw/zinc/05/80/97/183058097.db2.gz	OLMBCUZWJVTVBA-OQLLNIDSSA-N	-1	0	304.320	4.219	1	30		DIEFRM
C=CCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC2	ZINC000040916723	183148256	/nfs/dbraw/zinc/14/82/56/183148256.db2.gz	FIKDXYJPDDGULB-RLLQIKCJSA-N	-1	0	314.425	4.346	1	30		DIEFRM
CCCCCCC[C@H]1C(=O)C=C[C@H]1OCCCCCC(=O)[O-]	ZINC000042851344	183314136	/nfs/dbraw/zinc/31/41/36/183314136.db2.gz	UWQUWWRSQDPSOK-DOTOQJQBSA-N	-1	0	310.434	4.132	1	30		DIEFRM
O=C([O-])CCc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1	ZINC000045497573	183512605	/nfs/dbraw/zinc/51/26/05/183512605.db2.gz	OZCGGOFYFFBYOU-UHFFFAOYSA-N	-1	0	318.294	4.122	1	30		DIEFRM
C=C1C[C@]23C[C@@]1(O)CC=C2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000523042459	560029123	/nfs/dbraw/zinc/02/91/23/560029123.db2.gz	XRAFGTJQLAQJKG-ZNLXNUBKSA-N	-1	0	316.441	4.075	1	30	biogenic	DIEFRM
C=C[C@@]1(C)CC[C@]2(C)[C@@H](CC(=O)[O-])[C@@](C)(C(C)=O)CC[C@H]2C1	ZINC000034639863	560086922	/nfs/dbraw/zinc/08/69/22/560086922.db2.gz	ZWZOZRNYABZXCN-JAQSECSASA-N	-1	0	306.446	4.465	1	30	biogenic,in-vitro	DIEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000100780516	571833353	/nfs/dbraw/zinc/83/33/53/571833353.db2.gz	QFVOYBUQQBFCRH-INMFKVEZSA-N	-1	0	318.457	4.155	1	30	endogenous,in-man	DIEFRM
C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000014455757	574413448	/nfs/dbraw/zinc/41/34/48/574413448.db2.gz	PLKOJNUQWAKPNC-FCZHJMSUSA-N	-1	0	318.457	4.177	1	30	endogenous,in-man	DIEFRM
CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C#N)cc1	ZINC000095586838	185381415	/nfs/dbraw/zinc/38/14/15/185381415.db2.gz	PJJJUUWAPWJXTK-IUXPMGMMSA-N	-1	0	319.335	4.500	1	30		DIEFRM
N#Cc1c(=O)[n-]c(-c2ccccn2)cc1-c1ccc(Cl)cc1	ZINC000083214705	185220232	/nfs/dbraw/zinc/22/02/32/185220232.db2.gz	NTMOJASHOMIATH-UHFFFAOYSA-N	-1	0	307.740	4.041	1	30		DIEFRM
CCCCCCCCc1c[nH]c(=O)n1CCCCCCC(=O)[O-]	ZINC000169346976	197744594	/nfs/dbraw/zinc/74/45/94/197744594.db2.gz	FFFCUWNTJWAADL-UHFFFAOYSA-N	-1	0	324.465	4.115	1	30		DIEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(O[C@@H]2CCc3ccccc32)cc1	ZINC000071334900	190960181	/nfs/dbraw/zinc/96/01/81/190960181.db2.gz	PWKDPFKRLIKHTE-FXAWDEMLSA-N	-1	0	320.388	4.335	1	30		DIEFRM
CC(C)=CCc1cc(C(=O)/C=C/c2cccc(O)c2)c([O-])cc1O	ZINC000073165350	191288503	/nfs/dbraw/zinc/28/85/03/191288503.db2.gz	LJJSSJWLWFWWMA-VQHVLOKHSA-N	-1	0	324.376	4.208	1	30		DIEFRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2CC1	ZINC000033832132	574414110	/nfs/dbraw/zinc/41/41/10/574414110.db2.gz	TWQIAJPCUCIDQX-IZHFEEFNSA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
COc1c(C)c(C)c(C#N)c(Cl)c1C/C=C(\C)CCC(=O)[O-]	ZINC000013759767	181890849	/nfs/dbraw/zinc/89/08/49/181890849.db2.gz	UOMGFDOFBWDAOG-BJMVGYQFSA-N	-1	0	321.804	4.191	1	30		DIEFRM
CCCCCCCCC[C@@]1(c2ccccc2)OC(=O)[N-]C1=O	ZINC000044070122	183393789	/nfs/dbraw/zinc/39/37/89/183393789.db2.gz	YLTYTVMUCPQFQH-SFHVURJKSA-N	-1	0	303.402	4.289	1	30		DIEFRM
CCOc1ccc(-c2cc(-c3ccsc3)[n-]c(=O)c2C#N)cc1	ZINC000045261565	183491895	/nfs/dbraw/zinc/49/18/95/183491895.db2.gz	UBXKWBSCLURTHA-UHFFFAOYSA-N	-1	0	322.389	4.041	1	30		DIEFRM
C=C(C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)[O-])[C@@](C)(O)C3	ZINC000095911472	560058139	/nfs/dbraw/zinc/05/81/39/560058139.db2.gz	IPQYREFAGRPQPJ-YDMLNEHTSA-N	-1	0	320.473	4.401	1	30	biogenic,in-vitro	DIEFRM
C=C1CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)[O-]	ZINC000038820316	560086049	/nfs/dbraw/zinc/08/60/49/560086049.db2.gz	POABTCWBKVBFFT-QPFALRLBSA-N	-1	0	318.457	4.487	1	30	biogenic,in-vitro	DIEFRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000033832133	574414120	/nfs/dbraw/zinc/41/41/20/574414120.db2.gz	TWQIAJPCUCIDQX-YANNOABASA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
C=C(C)c1ccc2c(c1)[C@@H](O)C[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000070451223	290926635	/nfs/dbraw/zinc/92/66/35/290926635.db2.gz	AXKQOCLPWRXCRI-ONCXSQPRSA-N	-1	0	314.425	4.306	1	30	biogenic,in-vitro	DIEFRM
CCOc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1	ZINC000101660555	193834055	/nfs/dbraw/zinc/83/40/55/193834055.db2.gz	ZBWKTLQFGDOOQU-DEDYPNTBSA-N	-1	0	321.380	4.036	1	30		DIEFRM
C=C(C)[C@@H]1CC=C2C=C(C(C)C)CC[C@]2(O)[C@@]1(C)CCC(=O)[O-]	ZINC000043018763	183328977	/nfs/dbraw/zinc/32/89/77/183328977.db2.gz	WXVLVZIOXFNYTO-YSIASYRMSA-N	-1	0	318.457	4.487	1	30		DIEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C=O	ZINC000015256205	571737526	/nfs/dbraw/zinc/73/75/26/571737526.db2.gz	ZCTUNYRXJKLWPY-DVIXLVCNSA-N	-1	0	316.441	4.075	1	30	endogenous,in-man	DIEFRM
COc1ccc(/C=C/C(=O)c2coc3cc(F)c([O-])cc23)cc1	ZINC000096921272	185391698	/nfs/dbraw/zinc/39/16/98/185391698.db2.gz	ZCJAFSQCYDBQII-QPJJXVBHSA-N	-1	0	312.296	4.182	1	30		DIEFRM
O=C([O-])c1ccccc1O/N=C/c1c(Cl)cccc1Cl	ZINC000013610952	181868304	/nfs/dbraw/zinc/86/83/04/181868304.db2.gz	IEGZVRQCCVKKRP-CAOOACKPSA-N	-1	0	310.136	4.105	1	30		DIEFRM
N#Cc1c(=O)[n-]sc1Oc1ccc(Oc2ccccc2)cc1	ZINC000040766905	183131724	/nfs/dbraw/zinc/13/17/24/183131724.db2.gz	ZOSLMNGQZUCCEX-UHFFFAOYSA-N	-1	0	310.334	4.305	1	30		DIEFRM
C=C[C@](C)(O)/C=C/[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@@]21C	ZINC000095912112	560057538	/nfs/dbraw/zinc/05/75/38/560057538.db2.gz	IHXWVVUXBITQBH-WSUJZDQKSA-N	-1	0	318.457	4.343	1	30	biogenic,in-vitro	DIEFRM
CC(C)=CCC[C@]1(C)C=CC2=C(O1)C(=O)c1cc([O-])ccc1C2=O	ZINC000033833428	560088119	/nfs/dbraw/zinc/08/81/19/560088119.db2.gz	IDVZSGFQQMFFSF-HXUWFJFHSA-N	-1	0	324.376	4.117	1	30	biogenic,in-vitro	DIEFRM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000014486098	571709244	/nfs/dbraw/zinc/70/92/44/571709244.db2.gz	GVGJRXSJJHLPGZ-BONJLBFOSA-N	-1	0	318.457	4.011	1	30	endogenous,in-man	DIEFRM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000014486100	571709249	/nfs/dbraw/zinc/70/92/49/571709249.db2.gz	GVGJRXSJJHLPGZ-BHNPYSKESA-N	-1	0	318.457	4.011	1	30	endogenous,in-man	DIEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000014486171	571709332	/nfs/dbraw/zinc/70/93/32/571709332.db2.gz	WQBNGXOJBVBQKP-DBRQCVRVSA-N	-1	0	316.441	4.219	1	30	endogenous,in-man	DIEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000014486165	571709344	/nfs/dbraw/zinc/70/93/44/571709344.db2.gz	WQBNGXOJBVBQKP-ALCQSMKISA-N	-1	0	316.441	4.219	1	30	endogenous,in-man	DIEFRM
O=C(/C=C/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1[O-]	ZINC000095586211	185381777	/nfs/dbraw/zinc/38/17/77/185381777.db2.gz	KFSHJLWFYLYSAX-ZPUQHVIOSA-N	-1	0	300.741	4.204	1	30		DIEFRM
CC1(C)C=Cc2cc(/C=C/C(=O)c3ccc(O)cc3[O-])ccc2O1	ZINC000043069427	183333835	/nfs/dbraw/zinc/33/38/35/183333835.db2.gz	TUHJQMZJOMZXJO-XVNBXDOJSA-N	-1	0	322.360	4.178	1	30	biogenic,in-vitro	DIEFRM
CCCCCCCCCOC(=O)CCCCCNC(=O)[O-]	ZINC000043617276	183376055	/nfs/dbraw/zinc/37/60/55/183376055.db2.gz	AXDJMGIGRBJCKN-UHFFFAOYSA-N	-1	0	301.427	4.108	1	30		DIEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C=O	ZINC000015256195	571737430	/nfs/dbraw/zinc/73/74/30/571737430.db2.gz	ZCTUNYRXJKLWPY-CWLROJRBSA-N	-1	0	316.441	4.075	1	30	endogenous,in-man	DIEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000100780512	571833284	/nfs/dbraw/zinc/83/32/84/571833284.db2.gz	QFVOYBUQQBFCRH-FHZWTMRJSA-N	-1	0	318.457	4.155	1	30	endogenous,in-man	DIEFRM
CCOc1ccc(Cl)cc1/C=C/C(=O)c1ccccc1[O-]	ZINC000096923906	185391770	/nfs/dbraw/zinc/39/17/70/185391770.db2.gz	JKCUWWAEUAAAIM-VQHVLOKHSA-N	-1	0	302.757	4.340	1	30		DIEFRM
C=CC(=C)[C@@H](O)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-]	ZINC000096927025	185392042	/nfs/dbraw/zinc/39/20/42/185392042.db2.gz	BJIYGXNZLPKDHO-OIGVQNGMSA-N	-1	0	318.457	4.343	1	30		DIEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000005339518	181231424	/nfs/dbraw/zinc/23/14/24/181231424.db2.gz	QFVOYBUQQBFCRH-OGHZSVQESA-N	-1	0	318.457	4.155	1	30	in-man	DIEFRM
CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)[O-]	ZINC000005820219	181287218	/nfs/dbraw/zinc/28/72/18/181287218.db2.gz	WTLVYAWQAPUBFY-UTLPMFLDSA-N	-1	0	308.418	4.243	1	30		DIEFRM
CCCCC[C@@H](O)/C=C/C(=O)CCCCCCCCC(=O)[O-]	ZINC000005820953	181287278	/nfs/dbraw/zinc/28/72/78/181287278.db2.gz	CZGIUGHMJZYXNX-UTZKEFOASA-N	-1	0	312.450	4.258	1	30	endogenous,in-man	DIEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000100780509	571833314	/nfs/dbraw/zinc/83/33/14/571833314.db2.gz	QFVOYBUQQBFCRH-YSDUZXLGSA-N	-1	0	318.457	4.155	1	30	endogenous,in-man	DIEFRM
C=C(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000095590971	185382245	/nfs/dbraw/zinc/38/22/45/185382245.db2.gz	AXKQOCLPWRXCRI-HNBVOPMISA-N	-1	0	314.425	4.306	1	30		DIEFRM
C=C(C)[C@@H]1CC[C@@]23C[C@@H](CC[C@@H]2[C@]1(C)CCC(=O)[O-])C(=C)C3=O	ZINC000095099048	290926420	/nfs/dbraw/zinc/92/64/20/290926420.db2.gz	YXUUMMCRJVEJDN-KMJHBWPFSA-N	-1	0	316.441	4.385	1	30	biogenic,in-vitro	DIEFRM
C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)[O-])C[C@H](O)C[C@@]12C	ZINC000523042443	290926639	/nfs/dbraw/zinc/92/66/39/290926639.db2.gz	USNLWGSHMJHWQY-GLFNFYNTSA-N	-1	0	318.457	4.343	1	30	biogenic	DIEFRM
COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])c1	ZINC000073220074	191294364	/nfs/dbraw/zinc/29/43/64/191294364.db2.gz	VLWVNUOUJXQVQQ-FMIVXFBMSA-N	-1	0	304.345	4.450	1	30		DIEFRM
CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@H]3C(=O)C(=O)C(C)=C([O-])[C@@]213	ZINC000005544387	181255429	/nfs/dbraw/zinc/25/54/29/181255429.db2.gz	QPBAITGYXGUCGL-FKOZTGTQSA-N	-1	0	316.441	4.241	1	30		DIEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1CC3	ZINC000005760022	181281581	/nfs/dbraw/zinc/28/15/81/181281581.db2.gz	WQBNGXOJBVBQKP-YBDDNXDTSA-N	-1	0	316.441	4.219	1	30	biogenic,in-vitro	DIEFRM
CC(C)(C)C1CSC(c2ccc(C#CC(=O)[O-])cc2)SC1	ZINC000026641419	182448411	/nfs/dbraw/zinc/44/84/11/182448411.db2.gz	WMCJJXHYPNOCMT-UHFFFAOYSA-N	-1	0	320.479	4.264	1	30		DIEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@H]3C=O	ZINC000015256198	571737542	/nfs/dbraw/zinc/73/75/42/571737542.db2.gz	ZCTUNYRXJKLWPY-IDRWLXGUSA-N	-1	0	316.441	4.075	1	30	endogenous,in-man	DIEFRM
C=C[C@@]1(C)C=C2[C@@H](O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000014455756	574413447	/nfs/dbraw/zinc/41/34/47/574413447.db2.gz	PLKOJNUQWAKPNC-HEMOKCEJSA-N	-1	0	318.457	4.177	1	30	endogenous,in-man	DIEFRM
COc1ccc(/C=C/C(=O)c2c([O-])ccc3ccccc32)cc1	ZINC000073223449	191296203	/nfs/dbraw/zinc/29/62/03/191296203.db2.gz	SWAFUBVKLOPFCL-XYOKQWHBSA-N	-1	0	304.345	4.450	1	30		DIEFRM
CCC[C@@]1(CC(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000004423963	181109339	/nfs/dbraw/zinc/10/93/39/181109339.db2.gz	WHKOTVSECPPDCI-IBGZPJMESA-N	-1	0	310.397	4.197	1	30		DIEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(C(F)(F)F)cc2)SC1=O	ZINC000013678502	181877562	/nfs/dbraw/zinc/87/75/62/181877562.db2.gz	AKPMYHFJKUFWJG-CYBMUJFWSA-N	-1	0	302.317	4.112	1	30		DIEFRM
C=C[C@]1(C)C=C2[C@H](CC1)[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]2O	ZINC000040564493	183102746	/nfs/dbraw/zinc/10/27/46/183102746.db2.gz	PLKOJNUQWAKPNC-WKSOIMLMSA-N	-1	0	318.457	4.177	1	30		DIEFRM
C=C[C@]1(C)C=C2[C@@H](O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000033831858	560088701	/nfs/dbraw/zinc/08/87/01/560088701.db2.gz	PLKOJNUQWAKPNC-XSBFNCLBSA-N	-1	0	318.457	4.177	1	30	biogenic,in-vitro	DIEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000014486169	571709143	/nfs/dbraw/zinc/70/91/43/571709143.db2.gz	WQBNGXOJBVBQKP-XYYNDNLRSA-N	-1	0	316.441	4.219	1	30	endogenous,in-man	DIEFRM
O=C([O-])CCC(=NNc1ccc(Cl)cc1)c1cccs1	ZINC000004979267	181183849	/nfs/dbraw/zinc/18/38/49/181183849.db2.gz	IMKABNAKMJOVEW-SFQUDFHCSA-N	-1	0	308.790	4.083	3	30		DIEFRM
COc1cc(C#N)cc(-c2ccc3c(c2)C(C)(C)OC(=S)[N-]3)c1	ZINC000013488863	181855429	/nfs/dbraw/zinc/85/54/29/181855429.db2.gz	CTTIMHOODJRMMQ-UHFFFAOYSA-N	-1	0	324.405	4.196	1	30		DIEFRM
O=C([O-])c1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1	ZINC000061948850	184198447	/nfs/dbraw/zinc/19/84/47/184198447.db2.gz	LUGQIPZNQMDOIK-MRXNPFEDSA-N	-1	0	310.324	4.054	3	30		DIEFRM
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000014486167	571709101	/nfs/dbraw/zinc/70/91/01/571709101.db2.gz	WQBNGXOJBVBQKP-QOHMINSFSA-N	-1	0	316.441	4.219	1	30	endogenous,in-man	DIEFRM
C=CC(=C)[C@H](O)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)[O-]	ZINC000096927020	185392093	/nfs/dbraw/zinc/39/20/93/185392093.db2.gz	BJIYGXNZLPKDHO-PNDFQMOFSA-N	-1	0	318.457	4.343	1	30		DIEFRM
Cc1ccc2c(c1C)C(=O)/C(=C/c1cccc(C)c1C(=O)[O-])C2	ZINC000001647224	180883367	/nfs/dbraw/zinc/88/33/67/180883367.db2.gz	CVYNJUFTRDMEIT-CXUHLZMHSA-N	-1	0	306.361	4.132	1	30		DIEFRM
Cc1ccc(/C=C2\Cc3cc(C)c(C)cc3C2=O)c(C(=O)[O-])c1	ZINC000001647216	180883631	/nfs/dbraw/zinc/88/36/31/180883631.db2.gz	HYTMHDZNFJTGTC-CXUHLZMHSA-N	-1	0	306.361	4.132	1	30		DIEFRM
CCC[C@@]1(CC(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1F	ZINC000004423957	181108847	/nfs/dbraw/zinc/10/88/47/181108847.db2.gz	NQNDJICKBDRTND-SFHVURJKSA-N	-1	0	314.360	4.028	1	30		DIEFRM
O=C(/C=C/c1cccc(Br)c1)c1ccccc1[O-]	ZINC000005549051	181256261	/nfs/dbraw/zinc/25/62/61/181256261.db2.gz	DCFATOGKCNMAAI-CMDGGOBGSA-N	-1	0	303.155	4.051	1	30		DIEFRM
C[C@@]1(C=O)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@H]4C(=O)[O-])CC[C@H]12	ZINC000006499755	181346268	/nfs/dbraw/zinc/34/62/68/181346268.db2.gz	KVKFKHMIIMGSRS-XKBPDVHJSA-N	-1	0	318.457	4.299	1	30	biogenic,in-vitro	DIEFRM
O=C1C[C@@H](c2ccccc2)OC([O-])=C1SCc1ccccc1	ZINC000006580307	181356099	/nfs/dbraw/zinc/35/60/99/181356099.db2.gz	LKBLOKNAYJBBHN-INIZCTEOSA-N	-1	0	312.390	4.378	1	30		DIEFRM
C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@H]2CC1	ZINC000014505824	181956039	/nfs/dbraw/zinc/95/60/39/181956039.db2.gz	TWQIAJPCUCIDQX-AZBIJLPYSA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
O=C(C=C([O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F	ZINC000100819075	193804695	/nfs/dbraw/zinc/80/46/95/193804695.db2.gz	UBXSHPSVADYOCK-YWEYNIOJSA-N	-1	0	317.065	4.362	1	30		DIEFRM
O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccccc1[O-]	ZINC000040955066	183151547	/nfs/dbraw/zinc/15/15/47/183151547.db2.gz	RXOJRLOCWFQLHJ-JXMROGBWSA-N	-1	0	308.255	4.187	1	30		DIEFRM
CCCCCCCCC[C@]1(c2ccccc2)OC(=O)[N-]C1=O	ZINC000044070125	183393770	/nfs/dbraw/zinc/39/37/70/183393770.db2.gz	YLTYTVMUCPQFQH-GOSISDBHSA-N	-1	0	303.402	4.289	1	30		DIEFRM
CC(C)C1=CC[C@H]2C(=C1)C(=O)C[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000045336374	183498376	/nfs/dbraw/zinc/49/83/76/183498376.db2.gz	ZEFZXYIOMPBINF-JQERWDHBSA-N	-1	0	316.441	4.385	1	30		DIEFRM
C=C[C@@]1(C)C=C2[C@H](CC1)[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1C[C@@H]2O	ZINC000014455758	574413450	/nfs/dbraw/zinc/41/34/50/574413450.db2.gz	PLKOJNUQWAKPNC-YANDEMMWSA-N	-1	0	318.457	4.177	1	30	endogenous,in-man	DIEFRM
C=C[C@]1(C)C=C2[C@H](CC1)[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1C[C@@H]2O	ZINC000014455759	574413452	/nfs/dbraw/zinc/41/34/52/574413452.db2.gz	PLKOJNUQWAKPNC-JFVPRCSHSA-N	-1	0	318.457	4.177	1	30	endogenous,in-man	DIEFRM
Cc1cc([O-])c(C(=O)/C=C/c2cccc(O)c2)c(C)c1Cl	ZINC000096924167	185391756	/nfs/dbraw/zinc/39/17/56/185391756.db2.gz	FPUWYZNOWMNSNO-VOTSOKGWSA-N	-1	0	302.757	4.264	1	30		DIEFRM
C=CCCSC[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2	ZINC000145360441	186037371	/nfs/dbraw/zinc/03/73/71/186037371.db2.gz	QKGNLXOBZKUVAA-IDHOSRKCSA-N	-1	0	324.486	4.291	1	30		DIEFRM
N#Cc1c(=O)[n-]c(Sc2ccccc2Cl)c2c1CCCC2	ZINC000073142200	191282779	/nfs/dbraw/zinc/28/27/79/191282779.db2.gz	LAMKXQNYFVTWQP-UHFFFAOYSA-N	-1	0	316.813	4.342	1	30		DIEFRM
CC#C[C@H](CC(=O)[O-])c1ccc(OCc2ccc(C)cc2)cc1	ZINC000073169210	191288518	/nfs/dbraw/zinc/28/85/18/191288518.db2.gz	PSTFRJOJZBSYAC-GOSISDBHSA-N	-1	0	308.377	4.156	1	30		DIEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3	ZINC000005339520	181231471	/nfs/dbraw/zinc/23/14/71/181231471.db2.gz	QFVOYBUQQBFCRH-QXZHPCOKSA-N	-1	0	318.457	4.155	1	30	in-man	DIEFRM
CC1(C)OC(=S)[N-]c2ccc(-c3cc(C#N)cc(C#N)c3)cc21	ZINC000013488857	181855551	/nfs/dbraw/zinc/85/55/51/181855551.db2.gz	JFVUMXTYUNVCJF-UHFFFAOYSA-N	-1	0	319.389	4.059	1	30		DIEFRM
CC(C)=CCc1cc(/C=C\C(=O)c2ccc(O)cc2[O-])ccc1O	ZINC000095912830	560056950	/nfs/dbraw/zinc/05/69/50/560056950.db2.gz	TVUGLERLRIQATC-YHYXMXQVSA-N	-1	0	324.376	4.208	1	30	biogenic,in-vitro	DIEFRM
CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)C1=C2	ZINC000033830676	560088739	/nfs/dbraw/zinc/08/87/39/560088739.db2.gz	VWUGNBHOYLFPRZ-IBGZPJMESA-N	-1	0	300.398	4.059	1	30	biogenic,in-vitro	DIEFRM
C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000014505818	571710993	/nfs/dbraw/zinc/71/09/93/571710993.db2.gz	TWQIAJPCUCIDQX-WNBBLEAESA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@H]3C=O	ZINC000015256202	571737499	/nfs/dbraw/zinc/73/74/99/571737499.db2.gz	ZCTUNYRXJKLWPY-QLVFJVLCSA-N	-1	0	316.441	4.075	1	30	endogenous,in-man	DIEFRM
[O-]/N=C(\CSc1ccncc1)c1cc(Cl)sc1Cl	ZINC000095578753	185380636	/nfs/dbraw/zinc/38/06/36/185380636.db2.gz	TWKCNFRBCCKQNB-OQLLNIDSSA-N	-1	0	319.238	4.421	1	30		DIEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(C)cc2)cc1	ZINC000073169208	191287905	/nfs/dbraw/zinc/28/79/05/191287905.db2.gz	PSTFRJOJZBSYAC-SFHVURJKSA-N	-1	0	308.377	4.156	1	30		DIEFRM
CC1(C)OC(=S)[N-]c2ccc(-c3cc(F)cc(C#N)c3)cc21	ZINC000003985582	181060861	/nfs/dbraw/zinc/06/08/61/181060861.db2.gz	JWRMZXFZQZVKSD-UHFFFAOYSA-N	-1	0	312.369	4.326	1	30		DIEFRM
CC1=CC(=O)[C@H]2[C@@H]3CC[C@H](C(C)C)[C@@]3(C(=O)[O-])CC[C@@]2(C)C=C1	ZINC000038927585	183012871	/nfs/dbraw/zinc/01/28/71/183012871.db2.gz	DWLMDEDVSJIZSQ-XCVIRLNASA-N	-1	0	316.441	4.241	1	30		DIEFRM
CC1(C)C=Cc2cc(C(=O)/C=C/c3ccccc3)c([O-])cc2O1	ZINC000040848307	183141028	/nfs/dbraw/zinc/14/10/28/183141028.db2.gz	KVXNRZVPNCKCNO-CMDGGOBGSA-N	-1	0	306.361	4.473	1	30		DIEFRM
CC1=CC[C@H]2[C@@H]3CC[C@H](C(C)C)[C@@]3(C(=O)[O-])CC[C@@]2(C)CC1=O	ZINC000095913763	560056357	/nfs/dbraw/zinc/05/63/57/560056357.db2.gz	YKOPGLOIENSYPV-MWTROVGWSA-N	-1	0	318.457	4.465	1	30	biogenic,in-vitro	DIEFRM
C[C@@H]1CC[C@@H]2CC3=C(C(=O)[O-])[C@@H](C=O)C[C@@]31[C@]2(C)C1CCCC1	ZINC000085549120	560072081	/nfs/dbraw/zinc/07/20/81/560072081.db2.gz	CKUGWTBVRBCHDL-OEFAZTHOSA-N	-1	0	316.441	4.219	1	30	biogenic,in-vitro	DIEFRM
CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1	ZINC000014777827	560226221	/nfs/dbraw/zinc/22/62/21/560226221.db2.gz	SFXYAAFUXNWNQF-BJMVGYQFSA-N	-1	0	324.376	4.339	1	30	in-vitro	DIEFRM
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)[O-])[C@@H]3CC2)[C@H]1O	ZINC000014486103	571709217	/nfs/dbraw/zinc/70/92/17/571709217.db2.gz	GVGJRXSJJHLPGZ-KJSSNBPFSA-N	-1	0	318.457	4.011	1	30	endogenous,in-man	DIEFRM
CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1cccc(C#N)c1	ZINC000095587618	185381567	/nfs/dbraw/zinc/38/15/67/185381567.db2.gz	MFWQQZDFOLECGR-IUXPMGMMSA-N	-1	0	319.335	4.500	1	30		DIEFRM
CC(=O)C1=C([O-])SC(=Cc2ccc(Cl)cc2Cl)C1=O	ZINC000096900953	185390581	/nfs/dbraw/zinc/39/05/81/185390581.db2.gz	AGITYMJGRHGURI-WMZJFQQLSA-N	-1	0	315.177	4.009	1	30		DIEFRM
COc1ccc(/C=C/C(=O)c2cc3ccoc3cc2[O-])cc1OC	ZINC000103275848	185443320	/nfs/dbraw/zinc/44/33/20/185443320.db2.gz	QIHACMVQZJWATD-HWKANZROSA-N	-1	0	324.332	4.052	1	30		DIEFRM
CCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(C)c1C	ZINC000073220398	191295060	/nfs/dbraw/zinc/29/50/60/191295060.db2.gz	UHKPBAZZLJAAPM-UHFFFAOYSA-N	-1	0	307.434	4.202	1	30		DIEFRM
C=C[C@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000040897166	183147404	/nfs/dbraw/zinc/14/74/04/183147404.db2.gz	TWQIAJPCUCIDQX-WOTMYXIFSA-N	-1	0	316.441	4.385	1	30	biogenic,in-man	DIEFRM
CCCCCCCCCCOC(=O)CCCCCNC(=O)[O-]	ZINC000044138193	183396697	/nfs/dbraw/zinc/39/66/97/183396697.db2.gz	FQDYMXMIMRWJTM-UHFFFAOYSA-N	-1	0	315.454	4.498	1	30		DIEFRM
CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1=O	ZINC000049601335	183747518	/nfs/dbraw/zinc/74/75/18/183747518.db2.gz	MRGKHDWUXCFJLK-JQERWDHBSA-N	-1	0	316.441	4.385	1	30		DIEFRM
C=C(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1	ZINC000066156464	184393564	/nfs/dbraw/zinc/39/35/64/184393564.db2.gz	OABJBAAKILEJBW-UHFFFAOYSA-N	-1	0	315.756	4.324	1	30		DIEFRM
CC1(C)C=Cc2cc(/C=C\C(=O)c3ccc(O)cc3[O-])ccc2O1	ZINC000095485893	560061909	/nfs/dbraw/zinc/06/19/09/560061909.db2.gz	TUHJQMZJOMZXJO-CLTKARDFSA-N	-1	0	322.360	4.178	1	30	biogenic,in-vitro	DIEFRM
C=C[C@@]1(C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000014505815	571711218	/nfs/dbraw/zinc/71/12/18/571711218.db2.gz	TWQIAJPCUCIDQX-TVFZMDHNSA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@H]2CC1	ZINC000139361227	571850617	/nfs/dbraw/zinc/85/06/17/571850617.db2.gz	TWQIAJPCUCIDQX-MGFONVBGSA-N	-1	0	316.441	4.385	1	30	endogenous,in-man	DIEFRM
CC1(C)OC(=S)[N-]c2ccc(-c3csc(C#N)c3)cc21	ZINC000000008881	581093721	/nfs/dbraw/zinc/09/37/21/581093721.db2.gz	UCEMKOZZXFXATD-UHFFFAOYSA-N	-1	0	300.408	4.249	1	30		DIEFRM