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-])C#Cc1ccccc1C(=O)[O-]	675078210	537802477	/nfs/dbraw/zinc/80/24/77/537802477.db2.gz	NVGDVDISXRGEPS-UHFFFAOYSA-N	-2	0	190.154	0.821	10	30		ACEERL
O=C([O-])CCCCC(=N[O-])[N+](=O)[O-]	687767915	571985643	/nfs/dbraw/zinc/98/56/43/571985643.db2.gz	SGAHSHJMNBJQLT-UHFFFAOYSA-N	-2	0	190.155	0.696	10	30		ACEERL
C=CCn1nc(C(=O)[O-])cc1C(=O)[O-]	238638385	572343330	/nfs/dbraw/zinc/34/33/30/572343330.db2.gz	NQSMAZGYLWRUAH-UHFFFAOYSA-N	-2	0	196.162	0.466	10	30		ACEERL
C/C(CC(=O)[O-])=N\CC(=O)[O-]	224240595	573536234	/nfs/dbraw/zinc/53/62/34/573536234.db2.gz	CENYFYBOYCBKOE-QPJJXVBHSA-N	-2	0	159.141	0.007	10	30		ACEERL
CONCc1cc(C#N)c(O)cc1[O-]	257971139	573211816	/nfs/dbraw/zinc/21/18/16/573211816.db2.gz	CXAMXZQTBHMFGW-UHFFFAOYSA-N	-2	0	194.190	0.620	10	30		ACEERL
C=C(C[C@H](F)C(=O)[O-])C(=O)[O-]	117734955	573363633	/nfs/dbraw/zinc/36/36/33/573363633.db2.gz	VXVVOUYQYJTKJA-BYPYZUCNSA-N	-2	0	162.116	0.440	10	30		ACEERL
CCC#CCC(C(=O)[O-])C(=O)[O-]	142541772	573453909	/nfs/dbraw/zinc/45/39/09/573453909.db2.gz	KLTCQZJIBMEAKM-UHFFFAOYSA-N	-2	0	170.164	0.575	10	30		ACEERL
Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])c1C#N	238489034	573735058	/nfs/dbraw/zinc/73/50/58/573735058.db2.gz	ZKQUZUHBGAGOFE-UHFFFAOYSA-N	-2	0	194.146	0.591	10	30		ACEERL
Cc1[nH]c(C(=O)[O-])c(C#N)c1C(=O)[O-]	238489002	573735378	/nfs/dbraw/zinc/73/53/78/573735378.db2.gz	KNKBVGYTTURSFS-UHFFFAOYSA-N	-2	0	194.146	0.591	10	30		ACEERL
C=C(C)C(C)(C(=O)[O-])C(=O)[O-]	238068758	573753422	/nfs/dbraw/zinc/75/34/22/573753422.db2.gz	DUOXFCVEUCFPIT-UHFFFAOYSA-N	-2	0	158.153	0.738	10	30		ACEERL
C/C(=N/CCC(=O)[O-])C(=O)[O-]	4095826	560193623	/nfs/dbraw/zinc/19/36/23/560193623.db2.gz	KQUTWZBARUVGTE-DAXSKMNVSA-N	-2	0	159.141	0.007	10	30	in-vitro	ACEERL
C/C(=N\CCC(=O)[O-])C(=O)[O-]	13545011	560219476	/nfs/dbraw/zinc/21/94/76/560219476.db2.gz	KQUTWZBARUVGTE-QPJJXVBHSA-N	-2	0	159.141	0.007	10	30	in-vitro	ACEERL
O=C([O-])/C=C\C#C/C=C\C(=O)[O-]	14616388	571756622	/nfs/dbraw/zinc/75/66/22/571756622.db2.gz	AIMUNEKXKWIHTA-GLIMQPGKSA-N	-2	0	166.132	0.271	10	30		ACEERL
C=CC(C)(C)C(C(=O)[O-])C(=O)[O-]	15120978	571756874	/nfs/dbraw/zinc/75/68/74/571756874.db2.gz	ZXPQYGXNZDJMOG-UHFFFAOYSA-N	-2	0	172.180	0.984	10	30		ACEERL
C=C[C@@](C)(CC(=O)[O-])C(=O)[O-]	18685319	571770180	/nfs/dbraw/zinc/77/01/80/571770180.db2.gz	XWTAFCXNJBCBEP-ZETCQYMHSA-N	-2	0	158.153	0.738	10	30		ACEERL
C=C[C@](C)(CC(=O)[O-])C(=O)[O-]	18685321	571771503	/nfs/dbraw/zinc/77/15/03/571771503.db2.gz	XWTAFCXNJBCBEP-SSDOTTSWSA-N	-2	0	158.153	0.738	10	30		ACEERL
C#CCC(CC#C)(C(=O)[O-])C(=O)[O-]	113697845	571816904	/nfs/dbraw/zinc/81/69/04/571816904.db2.gz	JXPHYRUGMBAGFY-UHFFFAOYSA-N	-2	0	180.159	0.189	10	30		ACEERL
C=C(CC(=C)C(=O)[O-])C(=O)[O-]	117180273	571861696	/nfs/dbraw/zinc/86/16/96/571861696.db2.gz	HVHQOVUIWLWWNK-UHFFFAOYSA-N	-2	0	156.137	0.658	10	30		ACEERL
C=C1C[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	139020021	571861900	/nfs/dbraw/zinc/86/19/00/571861900.db2.gz	AIXODBBSVBDDPK-CRCLSJGQSA-N	-2	0	156.137	0.348	10	30		ACEERL
C=C1C[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	139020134	571867985	/nfs/dbraw/zinc/86/79/85/571867985.db2.gz	AIXODBBSVBDDPK-RFZPGFLSSA-N	-2	0	156.137	0.348	10	30		ACEERL
C=C1C[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	139020245	571868786	/nfs/dbraw/zinc/86/87/86/571868786.db2.gz	AIXODBBSVBDDPK-WHFBIAKZSA-N	-2	0	156.137	0.348	10	30		ACEERL
CC(C)=NC(C(=O)[O-])C(=O)[O-]	39058109	571874508	/nfs/dbraw/zinc/87/45/08/571874508.db2.gz	ZDKUCARDVJUFAI-UHFFFAOYSA-N	-2	0	159.141	0.005	10	30		ACEERL
C=C(C(=O)[O-])C(C)(C)C(=O)[O-]	17493768	571881219	/nfs/dbraw/zinc/88/12/19/571881219.db2.gz	GDPCIGYZTBTTEM-UHFFFAOYSA-N	-2	0	158.153	0.738	10	30		ACEERL
CC(C)C[C@@H](C#N)C(C(=O)[O-])C(=O)[O-]	113428078	571926658	/nfs/dbraw/zinc/92/66/58/571926658.db2.gz	CMROGFZABRZODL-LURJTMIESA-N	-2	0	199.206	0.958	10	30		ACEERL
CC(C)C[C@H](C#N)C(C(=O)[O-])C(=O)[O-]	34632840	571953602	/nfs/dbraw/zinc/95/36/02/571953602.db2.gz	CMROGFZABRZODL-ZCFIWIBFSA-N	-2	0	199.206	0.958	10	30		ACEERL
N#Cc1cc([N+](=O)[O-])c(=O)[n-]c1[S-]	687761413	571961970	/nfs/dbraw/zinc/96/19/70/571961970.db2.gz	WGWRUGHLTBDZSD-UHFFFAOYSA-N	-2	0	197.175	0.856	10	30		ACEERL
CCC(CCC#N)(C(=O)[O-])C(=O)[O-]	238197495	572327094	/nfs/dbraw/zinc/32/70/94/572327094.db2.gz	GNOGVQXNFUPDOB-UHFFFAOYSA-N	-2	0	185.179	0.856	10	30		ACEERL
N#C[C@@H](CCCCC(=O)[O-])C(=O)[O-]	238628055	572330308	/nfs/dbraw/zinc/33/03/08/572330308.db2.gz	HXRRCZBFWXMGLO-ZCFIWIBFSA-N	-2	0	185.179	0.856	10	30		ACEERL
N#C[C@H](CCCCC(=O)[O-])C(=O)[O-]	238627172	572330459	/nfs/dbraw/zinc/33/04/59/572330459.db2.gz	HXRRCZBFWXMGLO-LURJTMIESA-N	-2	0	185.179	0.856	10	30		ACEERL
C=CCO[C@H](CCC(=O)[O-])C(=O)[O-]	238641080	572342879	/nfs/dbraw/zinc/34/28/79/572342879.db2.gz	UMJKPLWNCFIALY-ZCFIWIBFSA-N	-2	0	188.179	0.507	10	30		ACEERL
N#C[C@@H](CCC(=O)[O-])CC(=O)[O-]	238640802	572343636	/nfs/dbraw/zinc/34/36/36/572343636.db2.gz	GQBCVHQWMCQYTM-YFKPBYRVSA-N	-2	0	171.152	0.466	10	30		ACEERL
CCCC#CCC(C(=O)[O-])C(=O)[O-]	238218080	572346643	/nfs/dbraw/zinc/34/66/43/572346643.db2.gz	FHWCEASDLZGMBV-UHFFFAOYSA-N	-2	0	184.191	0.965	10	30		ACEERL
C=CCO[C@@H](CCC(=O)[O-])C(=O)[O-]	238645395	572352860	/nfs/dbraw/zinc/35/28/60/572352860.db2.gz	UMJKPLWNCFIALY-LURJTMIESA-N	-2	0	188.179	0.507	10	30		ACEERL
C=C(CC1(C(=O)[O-])CC1)C(=O)[O-]	238664523	572357752	/nfs/dbraw/zinc/35/77/52/572357752.db2.gz	PIZRXJFOADFXHG-UHFFFAOYSA-N	-2	0	170.164	0.882	10	30		ACEERL
C#CCCCC(C(=O)[O-])C(=O)[O-]	238674196	572369140	/nfs/dbraw/zinc/36/91/40/572369140.db2.gz	GLBLQXOHMULXPC-UHFFFAOYSA-N	-2	0	170.164	0.575	10	30		ACEERL
CC(C)/C=N/[C@@H](CC(=O)[O-])C(=O)[O-]	238221294	572372944	/nfs/dbraw/zinc/37/29/44/572372944.db2.gz	YGCCYIRZMFNPCN-UYHMVEIHSA-N	-2	0	187.195	0.641	10	30		ACEERL
CC(C)/C=N/[C@H](CC(=O)[O-])C(=O)[O-]	238221513	572373485	/nfs/dbraw/zinc/37/34/85/572373485.db2.gz	YGCCYIRZMFNPCN-ZTTKRAHPSA-N	-2	0	187.195	0.641	10	30		ACEERL
C=CC(=C)CC(C(=O)[O-])C(=O)[O-]	238673385	572374861	/nfs/dbraw/zinc/37/48/61/572374861.db2.gz	VNZMIJOZEUYBDT-UHFFFAOYSA-N	-2	0	170.164	0.904	10	30		ACEERL
O=C([O-])C(CCCS)C(=O)[O-]	238674366	572382419	/nfs/dbraw/zinc/38/24/19/572382419.db2.gz	RSQIUFZAWQJFQZ-UHFFFAOYSA-N	-2	0	178.209	0.482	10	30		ACEERL
CCOC(=O)[C@@H](C(=O)[O-])/C(C)=N/O	308007542	572392100	/nfs/dbraw/zinc/39/21/00/572392100.db2.gz	DFJAQQGGSPCVJG-XMRNDYPQSA-N	-2	0	189.167	0.100	10	30		ACEERL
CCOC(=O)[C@H](C(=O)[O-])/C(C)=N/O	308007543	572392246	/nfs/dbraw/zinc/39/22/46/572392246.db2.gz	DFJAQQGGSPCVJG-YEXRNYGCSA-N	-2	0	189.167	0.100	10	30		ACEERL
CCC[C@](C#N)(CC(=O)[O-])C(=O)[O-]	238231770	572401376	/nfs/dbraw/zinc/40/13/76/572401376.db2.gz	FTKREFFGHWFXGC-MRVPVSSYSA-N	-2	0	185.179	0.856	10	30		ACEERL
C[C@@H](ON=O)C(/C=C/C(=O)[O-])=N\[O-]	308018778	572419638	/nfs/dbraw/zinc/41/96/38/572419638.db2.gz	NIPRUPDORJACLJ-ZNQXADTMSA-N	-2	0	188.139	0.544	10	30		ACEERL
C[C@H](ON=O)C(/C=C/C(=O)[O-])=N\[O-]	308018777	572421818	/nfs/dbraw/zinc/42/18/18/572421818.db2.gz	NIPRUPDORJACLJ-RVXAFTGRSA-N	-2	0	188.139	0.544	10	30		ACEERL
C[C@](C#N)(CCC(=O)[O-])C(=O)[O-]	238803593	572440820	/nfs/dbraw/zinc/44/08/20/572440820.db2.gz	HFAVCSHEGFKOGP-SSDOTTSWSA-N	-2	0	171.152	0.466	10	30		ACEERL
COC(=O)C(CCCC(=O)[O-])=N[O-]	308032911	572459254	/nfs/dbraw/zinc/45/92/54/572459254.db2.gz	PZFIMQZSFKUDEV-UHFFFAOYSA-N	-2	0	189.167	0.245	10	30		ACEERL
O=C([O-])CCCCC(=NO)C(=O)[O-]	308037466	572467728	/nfs/dbraw/zinc/46/77/28/572467728.db2.gz	YDEWFECODYDBPI-UHFFFAOYSA-N	-2	0	189.167	0.546	10	30		ACEERL
CC(=N[O-])C(=O)CCC(=O)[O-]	307780587	572504886	/nfs/dbraw/zinc/50/48/86/572504886.db2.gz	VNTGBVRGTVPDBN-UHFFFAOYSA-N	-2	0	159.141	0.270	10	30		ACEERL
CC[C@H](/N=C(/C)C(=O)[O-])C(=O)[O-]	238282802	572517662	/nfs/dbraw/zinc/51/76/62/572517662.db2.gz	WQXWCVBOBTYMLN-NPQDRTTOSA-N	-2	0	173.168	0.395	10	30		ACEERL
CC(=O)C(CCC(=O)[O-])=N[O-]	307784968	572518297	/nfs/dbraw/zinc/51/82/97/572518297.db2.gz	BEXZMRVHBAEUAK-UHFFFAOYSA-N	-2	0	159.141	0.270	10	30		ACEERL
CC[C@H](C(=O)[O-])[C@@H](C)[C@@H](C#N)C(=O)[O-]	238292397	572530887	/nfs/dbraw/zinc/53/08/87/572530887.db2.gz	ZTVFINRRDXDOQH-DSYKOEDSSA-N	-2	0	199.206	0.958	10	30		ACEERL
C=C[C@@H](CC)C(C(=O)[O-])C(=O)[O-]	238289897	572531686	/nfs/dbraw/zinc/53/16/86/572531686.db2.gz	VKUYOIFQOQLPCW-YFKPBYRVSA-N	-2	0	172.180	0.984	10	30		ACEERL
CC[C@@H](/N=C(/C)C(=O)[O-])C(=O)[O-]	238296549	572534666	/nfs/dbraw/zinc/53/46/66/572534666.db2.gz	WQXWCVBOBTYMLN-RZTYMHDWSA-N	-2	0	173.168	0.395	10	30		ACEERL
CC[C@H](C(=O)[O-])[C@H](C)[C@@H](C#N)C(=O)[O-]	238294530	572536070	/nfs/dbraw/zinc/53/60/70/572536070.db2.gz	ZTVFINRRDXDOQH-LYFYHCNISA-N	-2	0	199.206	0.958	10	30		ACEERL
N#Cc1cc([O-])c2occ([O-])c2c1	714114796	572628912	/nfs/dbraw/zinc/62/89/12/572628912.db2.gz	VCQYJCXCZVJHHO-UHFFFAOYSA-N	-2	0	175.143	0.839	10	30		ACEERL
N#Cc1ccc2occ([O-])c2c1[O-]	714118920	572649585	/nfs/dbraw/zinc/64/95/85/572649585.db2.gz	AWEAPEOEZZGFSI-UHFFFAOYSA-N	-2	0	175.143	0.839	10	30		ACEERL
N#CCS[C@@H](CC(=O)[O-])C(=O)[O-]	308088520	572663838	/nfs/dbraw/zinc/66/38/38/572663838.db2.gz	RCIQHKPFZQLELL-BYPYZUCNSA-N	-2	0	189.192	0.171	10	30		ACEERL
N#CCS[C@H](CC(=O)[O-])C(=O)[O-]	308088521	572664442	/nfs/dbraw/zinc/66/44/42/572664442.db2.gz	RCIQHKPFZQLELL-SCSAIBSYSA-N	-2	0	189.192	0.171	10	30		ACEERL
O=C([O-])C#C/C=C/C=C/C(=O)[O-]	306441085	572666881	/nfs/dbraw/zinc/66/68/81/572666881.db2.gz	KZQFIAXRYKXNAM-NRNIAZNESA-N	-2	0	166.132	0.271	10	30		ACEERL
C/C(=N\[O-])C(=O)CCCC(=O)[O-]	307864554	572667604	/nfs/dbraw/zinc/66/76/04/572667604.db2.gz	LGEIXWGNCPJGNU-VMPITWQZSA-N	-2	0	173.168	0.661	10	30		ACEERL
CC(C)/C=N\[C@@H](CC(=O)[O-])C(=O)[O-]	308087387	572671731	/nfs/dbraw/zinc/67/17/31/572671731.db2.gz	YGCCYIRZMFNPCN-WGFXVOQCSA-N	-2	0	187.195	0.641	10	30		ACEERL
CC(C)/C=N\[C@H](CC(=O)[O-])C(=O)[O-]	308087386	572673793	/nfs/dbraw/zinc/67/37/93/572673793.db2.gz	YGCCYIRZMFNPCN-JSGQGRBMSA-N	-2	0	187.195	0.641	10	30		ACEERL
C[C@H](C#N)CCC(C(=O)[O-])C(=O)[O-]	238415101	572695076	/nfs/dbraw/zinc/69/50/76/572695076.db2.gz	CXQPFGWSDOLYGP-YFKPBYRVSA-N	-2	0	185.179	0.712	10	30		ACEERL
C=C(C)[C@@H](C)C(C(=O)[O-])C(=O)[O-]	238415100	572695699	/nfs/dbraw/zinc/69/56/99/572695699.db2.gz	QVASGDFJBUFANK-RXMQYKEDSA-N	-2	0	172.180	0.984	10	30		ACEERL
C#C[C@@H]1C=CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	306698135	572708700	/nfs/dbraw/zinc/70/87/00/572708700.db2.gz	GZFAWQPPACIMAI-PRJMDXOYSA-N	-2	0	194.186	0.597	10	30		ACEERL
C[C@H](C/C(=N\O)C(=O)[O-])C(=O)[O-]	307881470	572715538	/nfs/dbraw/zinc/71/55/38/572715538.db2.gz	FFJHXBIFCFWNGC-AMBGBCQPSA-N	-2	0	175.140	0.012	10	30		ACEERL
C[C@@H](C/C(=N\O)C(=O)[O-])C(=O)[O-]	307881473	572716690	/nfs/dbraw/zinc/71/66/90/572716690.db2.gz	FFJHXBIFCFWNGC-QHNUXDHSSA-N	-2	0	175.140	0.012	10	30		ACEERL
O=C([O-])CCCC(=NO)C(=O)[O-]	307885766	572727146	/nfs/dbraw/zinc/72/71/46/572727146.db2.gz	KFHNWVOTUAXIBW-UHFFFAOYSA-N	-2	0	175.140	0.156	10	30		ACEERL
C#C[C@@H]1C=CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	306698134	572723799	/nfs/dbraw/zinc/72/37/99/572723799.db2.gz	GZFAWQPPACIMAI-CSMHCCOUSA-N	-2	0	194.186	0.597	10	30		ACEERL
CC(=CC(=O)CCC(=O)[O-])C(=O)[O-]	238464984	572730640	/nfs/dbraw/zinc/73/06/40/572730640.db2.gz	GXEMWGSPBSIVDP-SNAWJCMRSA-N	-2	0	186.163	0.451	10	30		ACEERL
CC[C@H](/N=C(\C)C(=O)[O-])C(=O)[O-]	307894256	572734037	/nfs/dbraw/zinc/73/40/37/572734037.db2.gz	WQXWCVBOBTYMLN-YEXRNYGCSA-N	-2	0	173.168	0.395	10	30		ACEERL
C=C1CC(C(=O)[O-])(C(=O)[O-])C1	306832920	572782689	/nfs/dbraw/zinc/78/26/89/572782689.db2.gz	OWOCGQANDMJCDN-UHFFFAOYSA-N	-2	0	156.137	0.492	10	30		ACEERL
N#C[N-]C(=S)SCC(=O)[O-]	141594883	572786015	/nfs/dbraw/zinc/78/60/15/572786015.db2.gz	CPDLAHAMZPBUDD-UHFFFAOYSA-N	-2	0	176.222	0.571	10	30		ACEERL
C#CC[C@@H](C[P@@H](=O)[O-])C(=O)[O-]	307739010	572790686	/nfs/dbraw/zinc/79/06/86/572790686.db2.gz	JQIHCTQUOBSLHL-YFKPBYRVSA-N	-2	0	176.108	0.178	10	30		ACEERL
Cc1[n-]n2c(=O)cc(O)nc2c1C#N	71475510	572832220	/nfs/dbraw/zinc/83/22/20/572832220.db2.gz	WLGBSGDSQAHOGT-UHFFFAOYSA-N	-2	0	190.162	0.321	10	30		ACEERL
C=C[C@H](C(=O)[O-])[C@@H](C=C)C(=O)[O-]	75558577	572864489	/nfs/dbraw/zinc/86/44/89/572864489.db2.gz	OAEVHAGNMAGWLR-OLQVQODUSA-N	-2	0	170.164	0.760	10	30		ACEERL
C=C[C@H](C(=O)[O-])[C@H](C=C)C(=O)[O-]	75558584	572864327	/nfs/dbraw/zinc/86/43/27/572864327.db2.gz	OAEVHAGNMAGWLR-WDSKDSINSA-N	-2	0	170.164	0.760	10	30		ACEERL
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C#CCC(CC#CC)(C(=O)[O-])C(=O)[O-]	238026490	572915140	/nfs/dbraw/zinc/91/51/40/572915140.db2.gz	ZYHKGEVWDQDWBC-UHFFFAOYSA-N	-2	0	194.186	0.579	10	30		ACEERL
C#CC[C@@H](C(=O)[O-])C(C)(C)C(=O)[O-]	238100378	572932661	/nfs/dbraw/zinc/93/26/61/572932661.db2.gz	XAHMBCALPSCPOC-LURJTMIESA-N	-2	0	184.191	0.821	10	30		ACEERL
C#CC[C@H](C(=O)[O-])C(C)(C)C(=O)[O-]	238104316	572932825	/nfs/dbraw/zinc/93/28/25/572932825.db2.gz	XAHMBCALPSCPOC-ZCFIWIBFSA-N	-2	0	184.191	0.821	10	30		ACEERL
CCC#CCCC(C(=O)[O-])C(=O)[O-]	238173947	572966374	/nfs/dbraw/zinc/96/63/74/572966374.db2.gz	VCRKBSKLMHZILL-UHFFFAOYSA-N	-2	0	184.191	0.965	10	30		ACEERL
Cc1c(N=O)c([O-])[n-]c(=O)c1C#N	59381638	572969369	/nfs/dbraw/zinc/96/93/69/572969369.db2.gz	CKUIUKAZDATUDR-UHFFFAOYSA-N	-2	0	179.135	0.659	10	30		ACEERL
C#C[C@H](C(C)C)C(C(=O)[O-])C(=O)[O-]	238191876	572978972	/nfs/dbraw/zinc/97/89/72/572978972.db2.gz	FDYPRXPHZNMURW-ZCFIWIBFSA-N	-2	0	184.191	0.677	10	30		ACEERL
O=C([O-])/C(=N/O)c1cccc(O)c1	141724880	573020330	/nfs/dbraw/zinc/02/03/30/573020330.db2.gz	YNTPIKSPJIQDTM-VQHVLOKHSA-N	-2	0	181.147	0.655	10	30		ACEERL
N#Cc1c(O)cncc1C(=O)[O-]	259958758	573160609	/nfs/dbraw/zinc/16/06/09/573160609.db2.gz	CNHCLTUFKYPCFC-UHFFFAOYSA-N	-2	0	164.120	0.357	10	30		ACEERL
N#C/C(CCC(=O)[O-])=N\[O-]	104736658	573229238	/nfs/dbraw/zinc/22/92/38/573229238.db2.gz	VPBRRWHKCOKFHS-DAXSKMNVSA-N	-2	0	142.114	0.205	10	30		ACEERL
N#Cc1ncc([O-])cc1C(=O)[O-]	306600478	573253351	/nfs/dbraw/zinc/25/33/51/573253351.db2.gz	JDYFVDGCEZPSHT-UHFFFAOYSA-N	-2	0	164.120	0.357	10	30		ACEERL
C[C@](S)(CC(=O)[O-])C(=O)[O-]	116575623	573300165	/nfs/dbraw/zinc/30/01/65/573300165.db2.gz	DSJILFRWHNOQGQ-YFKPBYRVSA-N	-2	0	164.182	0.234	10	30		ACEERL
N#Cc1nccc(C(=O)[O-])c1[S-]	306911068	573319018	/nfs/dbraw/zinc/31/90/18/573319018.db2.gz	KAMJNSVMCBDXNV-UHFFFAOYSA-N	-2	0	180.188	0.940	10	30		ACEERL
N#C[C@H](CCC(=O)[O-])CC(=O)[O-]	238645010	573320874	/nfs/dbraw/zinc/32/08/74/573320874.db2.gz	GQBCVHQWMCQYTM-RXMQYKEDSA-N	-2	0	171.152	0.466	10	30		ACEERL
COc1c(C(=O)[O-])ccc(O)c1C#N	306615649	573338573	/nfs/dbraw/zinc/33/85/73/573338573.db2.gz	NWPCESMBHCNRCO-UHFFFAOYSA-N	-2	0	193.158	0.971	10	30		ACEERL
N#Cc1cc(O)c(CO)c(C(=O)[O-])c1	306615397	573340664	/nfs/dbraw/zinc/34/06/64/573340664.db2.gz	NNPOAOASCFUTBB-UHFFFAOYSA-N	-2	0	193.158	0.454	10	30		ACEERL
N#Cc1cnc(C(=O)[O-])c([S-])c1	307089682	573358372	/nfs/dbraw/zinc/35/83/72/573358372.db2.gz	VJMMVJXZZRANFT-UHFFFAOYSA-N	-2	0	180.188	0.940	10	30		ACEERL
COc1[n-]c(=O)c(C#N)cc1C(=O)[O-]	238393894	573434984	/nfs/dbraw/zinc/43/49/84/573434984.db2.gz	MUIFJEVMTHYNHT-UHFFFAOYSA-N	-2	0	194.146	0.366	10	30		ACEERL
C=C(C(=O)[O-])[C@@H](C)[P@@](=O)([O-])O	238414746	573481458	/nfs/dbraw/zinc/48/14/58/573481458.db2.gz	SRHZBMUVWNZHJE-SCSAIBSYSA-N	-2	0	180.096	0.193	10	30		ACEERL
N#Cc1cc(O)cc(O)c1C(=O)[O-]	306645886	573535814	/nfs/dbraw/zinc/53/58/14/573535814.db2.gz	FYTYSCPBWGRRCQ-UHFFFAOYSA-N	-2	0	179.131	0.668	10	30		ACEERL
C=C[C@H](C/C=C\C(=O)[O-])C(=O)[O-]	144966019	573564517	/nfs/dbraw/zinc/56/45/17/573564517.db2.gz	VRALYXGCLRXIEY-CWVDAHFDSA-N	-2	0	170.164	0.904	10	30		ACEERL
C#CCc1c([O-])[n-]c(=O)c(C#N)c1C	238444074	573571272	/nfs/dbraw/zinc/57/12/72/573571272.db2.gz	MPSJZXQAWYKWIF-UHFFFAOYSA-N	-2	0	188.186	0.436	10	30		ACEERL
N#Cc1cc(C(=O)[O-])[n-]c(=O)c1C#N	259550885	573676847	/nfs/dbraw/zinc/67/68/47/573676847.db2.gz	CYGFMFYNBGDEOI-UHFFFAOYSA-N	-2	0	189.130	0.229	10	30		ACEERL
Cc1c(C(=O)[O-])[nH]c(C(=O)[O-])c1C#N	238518076	573790140	/nfs/dbraw/zinc/79/01/40/573790140.db2.gz	GOPCGOLOKRSXLJ-UHFFFAOYSA-N	-2	0	194.146	0.591	10	30		ACEERL
Cc1c(C(=O)[O-])[nH]c(C#N)c1C(=O)[O-]	238533553	573833257	/nfs/dbraw/zinc/83/32/57/573833257.db2.gz	FOUXZPUNQKQFPQ-UHFFFAOYSA-N	-2	0	194.146	0.591	10	30		ACEERL
CC(C)C[C@H](C(=O)[O-])[C@@H](C#N)C(=O)[O-]	308452117	573848440	/nfs/dbraw/zinc/84/84/40/573848440.db2.gz	SJGUPRRFCFUSPK-NKWVEPMBSA-N	-2	0	199.206	0.958	10	30		ACEERL
O=Cc1ccc([O-])c(C#CC(=O)[O-])c1	757568981	582958168	/nfs/dbraw/zinc/95/81/68/582958168.db2.gz	RNPWPZUYBWLSPP-UHFFFAOYSA-N	-2	0	190.154	0.641	10	30		ACEERL
C=C(C(=O)[O-])[C@H](C)C(=O)[O-]	901339	166111766	/nfs/dbraw/zinc/11/17/66/166111766.db2.gz	IZFHMLDRUVYBGK-BYPYZUCNSA-N	-2	0	144.126	0.348	10	30	in-vitro	ACEERL
C=C(C(=O)[O-])[C@H](CC)C(=O)[O-]	34202657	166111841	/nfs/dbraw/zinc/11/18/41/166111841.db2.gz	JYLVYKQVUQBCBP-YFKPBYRVSA-N	-2	0	158.153	0.738	10	30		ACEERL
C=C(C(=O)[O-])[C@@H](C)C(=O)[O-]	901341	166112414	/nfs/dbraw/zinc/11/24/14/166112414.db2.gz	IZFHMLDRUVYBGK-SCSAIBSYSA-N	-2	0	144.126	0.348	10	30	in-vitro	ACEERL
C=C(C(=O)[O-])[C@@H](CC)C(=O)[O-]	34202658	166112583	/nfs/dbraw/zinc/11/25/83/166112583.db2.gz	JYLVYKQVUQBCBP-RXMQYKEDSA-N	-2	0	158.153	0.738	10	30		ACEERL
C=C(C)CC(C(=O)[O-])C(=O)[O-]	75543378	166116766	/nfs/dbraw/zinc/11/67/66/166116766.db2.gz	CKGYZAHJNHOJPJ-UHFFFAOYSA-N	-2	0	158.153	0.738	10	30		ACEERL
C=C(C)[C@H](CC(=O)[O-])C(=O)[O-]	39269581	166129505	/nfs/dbraw/zinc/12/95/05/166129505.db2.gz	JUJVFYCXJFWVJY-YFKPBYRVSA-N	-2	0	158.153	0.738	10	30		ACEERL
C=CCC(C)(C(=O)[O-])C(=O)[O-]	75543380	166163832	/nfs/dbraw/zinc/16/38/32/166163832.db2.gz	FFIJAJMVBCCVGG-UHFFFAOYSA-N	-2	0	158.153	0.738	10	30		ACEERL
CC(C)(C#CC(=O)[O-])C#CC(=O)[O-]	5379395	166337415	/nfs/dbraw/zinc/33/74/15/166337415.db2.gz	PFDHOKVIRFWEIW-UHFFFAOYSA-N	-2	0	180.159	0.189	10	30		ACEERL
CC(C)(C)ON(O)C(=O)C(=O)[O-]	39141580	166373660	/nfs/dbraw/zinc/37/36/60/166373660.db2.gz	VWXXBNMEQBIHCI-UHFFFAOYSA-N	-2	0	177.156	0.019	10	30		ACEERL
CCCc1cc([O-])[n-]c(=O)c1C#N	103292870	167098926	/nfs/dbraw/zinc/09/89/26/167098926.db2.gz	ARURRQAKUSJOTF-UHFFFAOYSA-N	-2	0	178.191	0.905	10	30		ACEERL
N#Cc1cc(C(=O)[O-])cc(=O)[n-]1	95766108	169115728	/nfs/dbraw/zinc/11/57/28/169115728.db2.gz	AJTYBKNFUMDILA-UHFFFAOYSA-N	-2	0	164.120	0.357	10	30		ACEERL
N#Cc1cc(CC(=O)[O-])cc(=O)[n-]1	95767475	169116985	/nfs/dbraw/zinc/11/69/85/169116985.db2.gz	FOMWCCAIRWVRLH-UHFFFAOYSA-N	-2	0	178.147	0.286	10	30		ACEERL
N#Cc1cc(O)cc(CC(=O)[O-])c1	95763920	169117906	/nfs/dbraw/zinc/11/79/06/169117906.db2.gz	GHGBQVLJJPDUMW-UHFFFAOYSA-N	-2	0	177.159	0.891	10	30		ACEERL
N#Cc1cc(=O)cc(CC(=O)[O-])[nH]1	95767142	169118272	/nfs/dbraw/zinc/11/82/72/169118272.db2.gz	ORWQWKFUEJIXCS-UHFFFAOYSA-N	-2	0	178.147	0.286	10	30		ACEERL
N#Cc1cc(CC(=O)[O-])[nH]c(=O)c1	95767327	169118617	/nfs/dbraw/zinc/11/86/17/169118617.db2.gz	SYDSNHSADOXFJS-UHFFFAOYSA-N	-2	0	178.147	0.286	10	30		ACEERL
N#Cc1cc(C(=O)[O-])[nH]c(=O)c1	95765983	169118794	/nfs/dbraw/zinc/11/87/94/169118794.db2.gz	MKTYXKCRPLEOFL-UHFFFAOYSA-N	-2	0	164.120	0.357	10	30		ACEERL
N#Cc1cccc(P(=O)([O-])[O-])c1	21986978	169124660	/nfs/dbraw/zinc/12/46/60/169124660.db2.gz	UTCZZXMIURIOTL-UHFFFAOYSA-N	-2	0	183.103	0.361	10	30		ACEERL
O=C([O-])/C=C/C#CC#CCCC(=O)[O-]	13433864	169334102	/nfs/dbraw/zinc/33/41/02/169334102.db2.gz	IWMGFJIYEIPPPD-FNORWQNLSA-N	-2	0	192.170	0.499	10	30		ACEERL
O=C([O-])C=CC(=O)CCC(=O)[O-]	39205597	169334196	/nfs/dbraw/zinc/33/41/96/169334196.db2.gz	GUDPJVGXMNOZGQ-HNQUOIGGSA-N	-2	0	172.136	0.061	10	30		ACEERL
O=C([O-])CC[C@@H](CCS)C(=O)[O-]	3923951	169338395	/nfs/dbraw/zinc/33/83/95/169338395.db2.gz	SMGZBRVSYVJHCB-YFKPBYRVSA-N	-2	0	192.236	0.872	10	30	in-vivo	ACEERL
O=C([O-])CC[C@H](S)C(=O)[O-]	13519022	169339201	/nfs/dbraw/zinc/33/92/01/169339201.db2.gz	HWPIVZNZHAFMNA-VKHMYHEASA-N	-2	0	164.182	0.234	10	30	in-vivo,metabolite	ACEERL
O=C([O-])CC[C@@H](S)C(=O)[O-]	13519017	169339213	/nfs/dbraw/zinc/33/92/13/169339213.db2.gz	HWPIVZNZHAFMNA-GSVOUGTGSA-N	-2	0	164.182	0.234	10	30	in-vivo,metabolite	ACEERL
O=C([O-])CC[C@H](CCS)C(=O)[O-]	13519029	169339398	/nfs/dbraw/zinc/33/93/98/169339398.db2.gz	SMGZBRVSYVJHCB-RXMQYKEDSA-N	-2	0	192.236	0.872	10	30	in-vivo	ACEERL
O=C([O-])[C@@H](S)C[C@H](S)C(=O)[O-]	5131758	169345646	/nfs/dbraw/zinc/34/56/46/169345646.db2.gz	DFOTUIOEKZIQQZ-HRFVKAFMSA-N	-2	0	196.249	0.143	10	30		ACEERL
O=C([O-])[C@@H](S)C[C@@H](S)C(=O)[O-]	5829580	169345879	/nfs/dbraw/zinc/34/58/79/169345879.db2.gz	DFOTUIOEKZIQQZ-WSOKHJQSSA-N	-2	0	196.249	0.143	10	30		ACEERL
O=C([O-])[C@H](S)C[C@@H](S)C(=O)[O-]	5131921	169350761	/nfs/dbraw/zinc/35/07/61/169350761.db2.gz	DFOTUIOEKZIQQZ-PWNYCUMCSA-N	-2	0	196.249	0.143	10	30		ACEERL
C=C(C)[C@@H](CC(=O)[O-])C(=O)[O-]	39269580	171188843	/nfs/dbraw/zinc/18/88/43/171188843.db2.gz	JUJVFYCXJFWVJY-RXMQYKEDSA-N	-2	0	158.153	0.738	10	30		ACEERL
O=CCCCOP(=O)([O-])[O-]	167213290	344300150	/nfs/dbraw/zinc/30/01/50/344300150.db2.gz	UAMBFDWUVPRXJI-UHFFFAOYSA-N	-2	0	168.085	0.075	10	30		ACEERL
O=C([O-])C/C(=N/[O-])c1ccco1	44198210	343262216	/nfs/dbraw/zinc/26/22/16/343262216.db2.gz	SLDYVPYTWVIPFW-YVMONPNESA-N	-2	0	169.136	0.933	10	30		ACEERL
CC(=N[O-])c1nonc1C(C)=N[O-]	252615393	344905497	/nfs/dbraw/zinc/90/54/97/344905497.db2.gz	JRVBQTTUWOMTHO-UHFFFAOYSA-N	-2	0	184.155	0.466	10	30		ACEERL
N#Cc1cc(C=O)c([O-])cc1C(=O)[O-]	306657188	345522422	/nfs/dbraw/zinc/52/24/22/345522422.db2.gz	MKJFQDSDFBATDH-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1c(C(=O)[O-])ccc(C=O)c1[O-]	306662032	345526388	/nfs/dbraw/zinc/52/63/88/345526388.db2.gz	SRNIRPXLVVPRHM-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1cc([O-])c(C=O)c(C(=O)[O-])c1	306663759	345527724	/nfs/dbraw/zinc/52/77/24/345527724.db2.gz	WGBXADRTMHOVRJ-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1cc([O-])cc(C(=O)[O-])c1C=O	307024610	345761001	/nfs/dbraw/zinc/76/10/01/345761001.db2.gz	WKERFYWSNRNGGL-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1ccc([O-])c(C=O)c1C(=O)[O-]	307141261	345834571	/nfs/dbraw/zinc/83/45/71/345834571.db2.gz	DFIDHZLDOTVLFW-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1cc(C(=O)[O-])cc(C=O)c1[O-]	307168356	345861122	/nfs/dbraw/zinc/86/11/22/345861122.db2.gz	VAPRUYINYYVEJE-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1c([O-])ccc(C=O)c1C(=O)[O-]	307303182	345957653	/nfs/dbraw/zinc/95/76/53/345957653.db2.gz	OTRHCSLNXWPEPV-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#Cc1ccc(C(=O)[O-])c(C=O)c1[O-]	307452355	346048902	/nfs/dbraw/zinc/04/89/02/346048902.db2.gz	VLBLICWTMBCNNZ-UHFFFAOYSA-N	-2	0	191.142	0.775	10	30		ACEERL
N#CCCC(F)(C(=O)[O-])C(=O)[O-]	388394759	346552118	/nfs/dbraw/zinc/55/21/18/346552118.db2.gz	GUBLHYGGLKRGJU-UHFFFAOYSA-N	-2	0	175.115	0.168	10	30		ACEERL
C=C[C@@H](C)C(C)(C(=O)[O-])C(=O)[O-]	585138894	346753014	/nfs/dbraw/zinc/75/30/14/346753014.db2.gz	PPHPEGNIYYYUGI-RXMQYKEDSA-N	-2	0	172.180	0.984	10	30		ACEERL
C=C[C@H](C)C(C)(C(=O)[O-])C(=O)[O-]	585138895	346753053	/nfs/dbraw/zinc/75/30/53/346753053.db2.gz	PPHPEGNIYYYUGI-YFKPBYRVSA-N	-2	0	172.180	0.984	10	30		ACEERL
C#CCCCC(F)(C(=O)[O-])C(=O)[O-]	585142404	346753429	/nfs/dbraw/zinc/75/34/29/346753429.db2.gz	AJSKMJHETBIYCN-UHFFFAOYSA-N	-2	0	188.154	0.667	10	30		ACEERL
CC#CCC(F)(C(=O)[O-])C(=O)[O-]	585142168	346753633	/nfs/dbraw/zinc/75/36/33/346753633.db2.gz	HSUPNULDMUUXHD-UHFFFAOYSA-N	-2	0	174.127	0.277	10	30		ACEERL
C=C(C)CC(F)(C(=O)[O-])C(=O)[O-]	585142640	346754213	/nfs/dbraw/zinc/75/42/13/346754213.db2.gz	QXGCIDLRHBACRO-UHFFFAOYSA-N	-2	0	176.143	0.830	10	30		ACEERL
C#CCCC(F)(C(=O)[O-])C(=O)[O-]	585142544	346754261	/nfs/dbraw/zinc/75/42/61/346754261.db2.gz	KHOJSRCRQUXDKW-UHFFFAOYSA-N	-2	0	174.127	0.277	10	30		ACEERL
C=CCCC(F)(C(=O)[O-])C(=O)[O-]	585142592	346754278	/nfs/dbraw/zinc/75/42/78/346754278.db2.gz	NKGAEBHXTOZYAZ-UHFFFAOYSA-N	-2	0	176.143	0.830	10	30		ACEERL
N#Cc1ncc(C(=O)[O-])cc1[S-]	307038848	573298327	/nfs/dbraw/zinc/29/83/27/573298327.db2.gz	ILCUEYJXXVKFSM-UHFFFAOYSA-N	-2	0	180.188	0.940	10	30		ACEERL
C[C@@](S)(CC(=O)[O-])C(=O)[O-]	116575620	573298715	/nfs/dbraw/zinc/29/87/15/573298715.db2.gz	DSJILFRWHNOQGQ-RXMQYKEDSA-N	-2	0	164.182	0.234	10	30		ACEERL
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