smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=P([O-])([O-])/C=C/CNO	14442659	583303620	/nfs/dbraw/zinc/30/36/20/583303620.db2.gz	HSFPUYYGGRYBCD-HNQUOIGGSA-N	-2	3	153.074	-0.343	50	0		ABAAHL
O=c1cc([O-])nc(N2CCOCC2)[n-]1	16669626	132183982	/nfs/dbraw/zinc/18/39/82/132183982.db2.gz	XCHQPQVLYGBMFD-UHFFFAOYSA-N	-2	3	197.194	-0.688	50	0		ABAAHL
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)[O-]	182934	342931305	/nfs/dbraw/zinc/93/13/05/342931305.db2.gz	MBCTXMUNGXCIBB-NSCUHMNNSA-N	-2	3	196.162	-0.531	50	0		ABAAHL
C[C@H](C(=O)[O-])P(=O)([O-])[O-]	2008861	342966210	/nfs/dbraw/zinc/96/62/10/342966210.db2.gz	GUXRZQZCNOHHDO-UWTATZPHSA-N	-3	3	154.058	-0.363	50	0		ABAAHL
Cc1nc([O-])cc(=O)[n-]1	3860376	342985466	/nfs/dbraw/zinc/98/54/66/342985466.db2.gz	GNVCKXIBBIIFPE-UHFFFAOYSA-N	-2	3	126.115	-0.549	50	0		ABAAHL
Cc1ncc(C(=O)[O-])c(=O)[n-]1	5012340	342998373	/nfs/dbraw/zinc/99/83/73/342998373.db2.gz	CYCCXSJJYXCULN-UHFFFAOYSA-N	-2	3	154.125	-0.223	50	0		ABAAHL
Cc1nc(N)[n-]c(=O)c1CCC(=O)[O-]	8617517	343019008	/nfs/dbraw/zinc/01/90/08/343019008.db2.gz	KLSOIGCJUZQUEI-UHFFFAOYSA-N	-2	3	197.194	-0.322	50	0	in-vitro	ABAAHL
Cc1nc([O-])cc(=O)[n-]1	18142104	343047984	/nfs/dbraw/zinc/04/79/84/343047984.db2.gz	BPSGVKFIQZZFNH-UHFFFAOYSA-N	-2	3	126.115	-0.216	50	0		ABAAHL
C=C(P(=O)([O-])[O-])[P@](=O)([O-])O	4342447	166140258	/nfs/dbraw/zinc/14/02/58/166140258.db2.gz	LUHPUPVJIVTJOE-UHFFFAOYSA-N	-3	3	188.012	-0.187	50	0		ABAAHL
C=C(P(=O)([O-])[O-])[P@@](=O)([O-])O	4342447	166140261	/nfs/dbraw/zinc/14/02/61/166140261.db2.gz	LUHPUPVJIVTJOE-UHFFFAOYSA-N	-3	3	188.012	-0.187	50	0		ABAAHL
C=C(P(=O)([O-])[O-])P(=O)([O-])[O-]	4342447	166140263	/nfs/dbraw/zinc/14/02/63/166140263.db2.gz	LUHPUPVJIVTJOE-UHFFFAOYSA-N	-4	3	188.012	-0.187	50	0		ABAAHL
CC(=O)Nc1nc(C(=O)[O-])n[n-]1	6857077	166287018	/nfs/dbraw/zinc/28/70/18/166287018.db2.gz	PHESXJZMXVQJEJ-UHFFFAOYSA-N	-2	3	170.128	-0.539	50	0		ABAAHL
CC(=O)c1c([O-])[n-]c(=O)sc1=O	14987807	166313779	/nfs/dbraw/zinc/31/37/79/166313779.db2.gz	BTGXKSQIUUCGTQ-UHFFFAOYSA-N	-2	3	187.176	-0.295	50	0		ABAAHL
CC(=O)c1c([O-])[nH]c(=O)[n-]c1=O	1255777	166317189	/nfs/dbraw/zinc/31/71/89/166317189.db2.gz	YLOWAZAFHURGIN-UHFFFAOYSA-N	-2	3	170.124	-0.616	50	0		ABAAHL
CCCc1c([O-])nc(N)[n-]c1=O	5785440	167086902	/nfs/dbraw/zinc/08/69/02/167086902.db2.gz	BQUKEBJUESEPCV-UHFFFAOYSA-N	-2	3	169.184	-0.626	50	0		ABAAHL
CCOC(=O)c1n[n-]c([O-])cc1=O	79058096	167376428	/nfs/dbraw/zinc/37/64/28/167376428.db2.gz	QHSUCVJSGHLDIA-UHFFFAOYSA-N	-2	3	184.151	-0.348	50	0		ABAAHL
CNc1nc([O-])c(C)c(=O)[n-]1	39067497	168072697	/nfs/dbraw/zinc/07/26/97/168072697.db2.gz	KLBILOUKFQHSQP-UHFFFAOYSA-N	-2	3	155.157	-0.174	50	0		ABAAHL
COC(=O)CP(=O)([O-])[O-]	3099503	168093083	/nfs/dbraw/zinc/09/30/83/168093083.db2.gz	LLJFNWVJKMVHIL-UHFFFAOYSA-N	-2	3	154.058	-0.663	50	0		ABAAHL
COC(=O)Cc1c([O-])nc[n-]c1=O	91301372	168097078	/nfs/dbraw/zinc/09/70/78/168097078.db2.gz	SIJXBVAZZBKSKE-UHFFFAOYSA-N	-2	3	184.151	-0.809	50	0		ABAAHL
COC([O-])=NC(=O)C=CC(=O)[O-]	97756654	168102742	/nfs/dbraw/zinc/10/27/42/168102742.db2.gz	UTLOBTILWKXKJX-NSCUHMNNSA-N	-2	3	173.124	-0.490	50	0		ABAAHL
COC(=O)[N-]C(=O)C=CC(=O)[O-]	97756654	168102745	/nfs/dbraw/zinc/10/27/45/168102745.db2.gz	UTLOBTILWKXKJX-NSCUHMNNSA-N	-2	3	173.124	-0.490	50	0		ABAAHL
COC(=O)c1cc(C(=O)[O-])n[n-]1	12398287	168126500	/nfs/dbraw/zinc/12/65/00/168126500.db2.gz	VZUHHVCEVDUQHQ-UHFFFAOYSA-N	-2	3	170.124	-0.106	50	0		ABAAHL
COC(=O)c1n[n-]c([O-])cc1=O	39058823	168136854	/nfs/dbraw/zinc/13/68/54/168136854.db2.gz	SHJHUIKJFYHTDY-UHFFFAOYSA-N	-2	3	170.124	-0.738	50	0	in-vitro	ABAAHL
COCc1nc([O-])cc(=O)[n-]1	82473664	168196385	/nfs/dbraw/zinc/19/63/85/168196385.db2.gz	AVELSBXWALYUPN-UHFFFAOYSA-N	-2	3	156.141	-0.378	50	0		ABAAHL
CP(=O)([O-])[O-]	84544184	168290196	/nfs/dbraw/zinc/29/01/96/168290196.db2.gz	YACKEPLHDIMKIO-UHFFFAOYSA-N	-2	3	96.022	-0.206	50	0	in-vivo,metabolite	ABAAHL
CSc1nc([O-])cc(=O)[n-]1	3210958	168297408	/nfs/dbraw/zinc/29/74/08/168297408.db2.gz	RIPUYOLXCQRHOZ-UHFFFAOYSA-N	-2	3	158.182	-0.248	50	0	in-vitro	ABAAHL
C[C@@H](C(=O)[O-])P(=O)([O-])[O-]	2008859	168327885	/nfs/dbraw/zinc/32/78/85/168327885.db2.gz	GUXRZQZCNOHHDO-REOHCLBHSA-N	-3	3	154.058	-0.363	50	0		ABAAHL
C[C@@H](NCC(=O)[O-])C(=O)[O-]	901840	168379131	/nfs/dbraw/zinc/37/91/31/168379131.db2.gz	XYUPSBLFPTWJLC-GSVOUGTGSA-N	-2	3	147.130	-0.866	50	0	in-vitro	ABAAHL
Cc1nc(N)[n-]c(=O)c1CC(=O)[O-]	5818092	168942831	/nfs/dbraw/zinc/94/28/31/168942831.db2.gz	RJXQOURJIQZYIP-UHFFFAOYSA-N	-2	3	183.167	-0.712	50	0	biogenic,in-vitro	ABAAHL
Cn1nc([O-])c2c(=O)cc[n-]c21	58037841	169028378	/nfs/dbraw/zinc/02/83/78/169028378.db2.gz	YDYTWQBSACHSPC-UHFFFAOYSA-N	-2	3	165.152	-0.445	50	0		ABAAHL
Cn1c(=O)[n-]c(=S)[n-]c1=O	39095365	169034673	/nfs/dbraw/zinc/03/46/73/169034673.db2.gz	DRAPHBPHAQWXOK-UHFFFAOYSA-N	-2	3	159.170	-0.044	50	0		ABAAHL
Cn1nc(C(=O)[O-])c([O-])c1C(=O)[O-]	170610374	169060067	/nfs/dbraw/zinc/06/00/67/169060067.db2.gz	GKFAQEIITJIACL-UHFFFAOYSA-N	-3	3	186.123	-0.478	50	0		ABAAHL
Cn1nc([O-])c(=O)[n-]c1=S	16696639	169061585	/nfs/dbraw/zinc/06/15/85/169061585.db2.gz	UMWWHOXOVPIGFD-UHFFFAOYSA-N	-2	3	159.170	-0.457	50	0	in-vitro	ABAAHL
Cn1[n-]cc2c(=O)c(C(=O)[O-])cnc1-2	3852621	169065705	/nfs/dbraw/zinc/06/57/05/169065705.db2.gz	KAFMRRZHGGINJG-UHFFFAOYSA-N	-2	3	193.162	-0.040	50	0		ABAAHL
Cc1nc(C(=O)[O-])cc(=O)[n-]1	4715097	168932764	/nfs/dbraw/zinc/93/27/64/168932764.db2.gz	JCAQKHMWADMPHS-UHFFFAOYSA-N	-2	3	154.125	-0.223	50	0	in-vitro	ABAAHL
N[C@@H](C(=O)[O-])c1cc(=O)[n-]o1	2036059	169242595	/nfs/dbraw/zinc/24/25/95/169242595.db2.gz	IRJCBFDCFXCWGO-SCSAIBSYSA-N	-2	3	158.113	-0.948	50	0	biogenic,in-vitro	ABAAHL
[NH3+][C@@H](C/C=C/P(=O)([O-])[O-])C(=O)[O-]	20112501	169242848	/nfs/dbraw/zinc/24/28/48/169242848.db2.gz	QHTABWCNPABQCM-REJIZHKJSA-N	-2	3	195.111	-0.520	50	0	biogenic	ABAAHL
[NH3+][C@@H](CCCP(=O)([O-])[O-])C(=O)[O-]	1854168	169245098	/nfs/dbraw/zinc/24/50/98/169245098.db2.gz	VOROEQBFPPIACJ-BYPYZUCNSA-N	-2	3	197.127	-0.644	50	0	biogenic,in-vivo	ABAAHL
N[C@H](C(=O)[O-])c1cc(=O)[n-]o1	1740317	169261827	/nfs/dbraw/zinc/26/18/27/169261827.db2.gz	IRJCBFDCFXCWGO-BYPYZUCNSA-N	-2	3	158.113	-0.948	50	0	biogenic,in-vitro	ABAAHL
[NH3+][C@H](C/C=C/P(=O)([O-])[O-])C(=O)[O-]	20112504	169263567	/nfs/dbraw/zinc/26/35/67/169263567.db2.gz	QHTABWCNPABQCM-JBGILVFVSA-N	-2	3	195.111	-0.520	50	0	biogenic	ABAAHL
[NH3+][C@H](CCCP(=O)([O-])[O-])C(=O)[O-]	1854170	169264782	/nfs/dbraw/zinc/26/47/82/169264782.db2.gz	VOROEQBFPPIACJ-SCSAIBSYSA-N	-2	3	197.127	-0.644	50	0	biogenic,in-vivo	ABAAHL
Nc1c([O-])nc2scc([O-])n2c1=O	20160177	169282583	/nfs/dbraw/zinc/28/25/83/169282583.db2.gz	CFNMLIOLTYISHV-UHFFFAOYSA-N	-2	3	199.191	-0.723	50	0		ABAAHL
NC1C([O-])=NC(=S)N=C1[O-]	2290217	169283070	/nfs/dbraw/zinc/28/30/70/169283070.db2.gz	TZNKKCFIKGVONC-UHFFFAOYSA-N	-2	3	159.170	-0.280	50	0		ABAAHL
Nc1cc(=O)[n-]c(C(=O)[O-])n1	4715062	169284188	/nfs/dbraw/zinc/28/41/88/169284188.db2.gz	NVWFGSKGKRUMGV-UHFFFAOYSA-N	-2	3	155.113	-0.950	50	0		ABAAHL
Nc1[n-]c(=O)nc2[n-]ncc12	5784149	169304221	/nfs/dbraw/zinc/30/42/21/169304221.db2.gz	KTQYLKORCCNJTQ-UHFFFAOYSA-N	-2	3	151.129	-0.772	50	0	in-vitro	ABAAHL
Nc1nc(C(=O)[O-])cc(=O)[n-]1	2164506	169304627	/nfs/dbraw/zinc/30/46/27/169304627.db2.gz	XQYZBNZSWAVQJZ-UHFFFAOYSA-N	-2	3	155.113	-0.950	50	0	in-vitro	ABAAHL
Nc1nc([O-])c(CCC(=O)[O-])c(=O)[n-]1	5494304	169305333	/nfs/dbraw/zinc/30/53/33/169305333.db2.gz	GQWVRBICYDJORT-UHFFFAOYSA-N	-3	3	199.166	-0.513	50	0		ABAAHL
Nc1nc([O-])cc(=O)[n-]1	17780109	169306925	/nfs/dbraw/zinc/30/69/25/169306925.db2.gz	AUFJTVGCSJNQIF-UHFFFAOYSA-N	-2	3	127.103	-0.942	50	0	in-vitro	ABAAHL
Nc1nc2[n-]c(=O)sc2c(=O)[n-]1	22048942	169307373	/nfs/dbraw/zinc/30/73/73/169307373.db2.gz	YDWRPBIUDIYAOX-UHFFFAOYSA-N	-2	3	184.180	-0.745	50	0	in-vitro	ABAAHL
Nc1ncc(C(=O)[O-])c(=O)[n-]1	26444180	169308332	/nfs/dbraw/zinc/30/83/32/169308332.db2.gz	GBADBFAXAWZGHM-UHFFFAOYSA-N	-2	3	155.113	-0.950	50	0	biogenic,in-vitro	ABAAHL
O=C([O-])C=Cc1c[nH]c(=O)[n-]c1=O	434271	169334110	/nfs/dbraw/zinc/33/41/10/169334110.db2.gz	HFEXWXMEGUJTQB-OWOJBTEDSA-N	-2	3	182.135	-0.839	50	0	in-vitro	ABAAHL
O=C([O-])C=Cc1cnc[n-]c1=O	75546984	169334151	/nfs/dbraw/zinc/33/41/51/169334151.db2.gz	CCCQGWURFCVAHM-OWOJBTEDSA-N	-2	3	166.136	-0.132	50	0		ABAAHL
O=C([O-])CCP(=O)([O-])[O-]	2008858	169338468	/nfs/dbraw/zinc/33/84/68/169338468.db2.gz	NLBSQHGCGGFVJW-UHFFFAOYSA-N	-3	3	154.058	-0.361	50	0	in-vivo	ABAAHL
O=C([O-])CC[C@H]1NC(=O)[N-]C1=O	112611	169338899	/nfs/dbraw/zinc/33/88/99/169338899.db2.gz	VWFWNXQAMGDPGG-GSVOUGTGSA-N	-2	3	172.140	-0.941	50	0	endogenous,in-man	ABAAHL
O=C([O-])CC[C@@H]1NC(=O)[N-]C1=O	112609	169339114	/nfs/dbraw/zinc/33/91/14/169339114.db2.gz	VWFWNXQAMGDPGG-VKHMYHEASA-N	-2	3	172.140	-0.941	50	0	endogenous,in-man	ABAAHL
O=C([O-])CN1CCC[C@H]1C(=O)[O-]	39116104	169340314	/nfs/dbraw/zinc/34/03/14/169340314.db2.gz	ZCIXWIPMALYWJT-YFKPBYRVSA-N	-2	3	173.168	-0.380	50	0		ABAAHL
O=C([O-])CN1CCC[C@@H]1C(=O)[O-]	39116106	169340454	/nfs/dbraw/zinc/34/04/54/169340454.db2.gz	ZCIXWIPMALYWJT-RXMQYKEDSA-N	-2	3	173.168	-0.380	50	0		ABAAHL
O=C([O-])CCc1cnc[n-]c1=O	83270561	169340507	/nfs/dbraw/zinc/34/05/07/169340507.db2.gz	VOVWYHUOEQTDLP-UHFFFAOYSA-N	-2	3	168.152	-0.213	50	0		ABAAHL
O=C([O-])CP(=O)([O-])[O-]	3869741	169342425	/nfs/dbraw/zinc/34/24/25/169342425.db2.gz	XUYJLQHKOGNDPB-UHFFFAOYSA-N	-3	3	140.031	-0.751	50	0	endogenous,in-man	ABAAHL
O=C([O-])Cc1c[n-][nH]c1=O	20029292	169343907	/nfs/dbraw/zinc/34/39/07/169343907.db2.gz	RUFCCZLIZRQRAP-UHFFFAOYSA-N	-2	3	142.114	-0.258	50	0		ABAAHL
O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	14657941	169347070	/nfs/dbraw/zinc/34/70/70/169347070.db2.gz	SOOPBZRXJMNXTF-WHFBIAKZSA-N	-2	3	173.168	-0.334	50	0	in-vitro	ABAAHL
O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])N1	14657944	169347340	/nfs/dbraw/zinc/34/73/40/169347340.db2.gz	SOOPBZRXJMNXTF-SYDPRGILSA-N	-2	3	173.168	-0.334	50	0	in-vitro	ABAAHL
O=C([O-])[C@@H]1Cc2c([n-][nH]c2=O)CN1	72194244	169349948	/nfs/dbraw/zinc/34/99/48/169349948.db2.gz	NMTQMJQKIAALGN-BYPYZUCNSA-N	-2	3	183.167	-0.786	50	0		ABAAHL
O=C([O-])[C@H]1CCC[C@H](C(=O)[O-])N1	14657947	169351815	/nfs/dbraw/zinc/35/18/15/169351815.db2.gz	SOOPBZRXJMNXTF-RFZPGFLSSA-N	-2	3	173.168	-0.334	50	0	in-vitro	ABAAHL
O=C([O-])[C@H]1Cc2c([n-][nH]c2=O)CN1	72194245	169354917	/nfs/dbraw/zinc/35/49/17/169354917.db2.gz	NMTQMJQKIAALGN-SCSAIBSYSA-N	-2	3	183.167	-0.786	50	0		ABAAHL
O=C([O-])c1cc(=O)[n-]cn1	2164507	169355356	/nfs/dbraw/zinc/35/53/56/169355356.db2.gz	QYGHXDAYBIFGKI-UHFFFAOYSA-N	-2	3	140.098	-0.532	50	0	in-vitro	ABAAHL
O=C([O-])c1c[n-]ncc1=O	2028117	169355445	/nfs/dbraw/zinc/35/54/45/169355445.db2.gz	YDRRCUWMPDQDFA-UHFFFAOYSA-N	-2	3	140.098	-0.532	50	0	in-vitro	ABAAHL
O=C([O-])c1cc(=O)[n-]c(=S)[nH]1	7995928	169355657	/nfs/dbraw/zinc/35/56/57/169355657.db2.gz	ISOQUWRYYNKKGX-UHFFFAOYSA-N	-2	3	172.165	-0.243	50	0	in-vitro	ABAAHL
O=C([O-])c1c[nH]c(=O)c([O-])c1	33645195	169355769	/nfs/dbraw/zinc/35/57/69/169355769.db2.gz	GNZULNKSXZNZBO-UHFFFAOYSA-N	-2	3	155.109	-0.221	50	0	in-vitro	ABAAHL
O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	1408068	169356320	/nfs/dbraw/zinc/35/63/20/169356320.db2.gz	PXQPEWDEAKTCGB-UHFFFAOYSA-N	-2	3	156.097	-0.414	50	0	endogenous,world	ABAAHL
O=C([O-])c1cc(=O)[nH][n-]1	5114057	169356649	/nfs/dbraw/zinc/35/66/49/169356649.db2.gz	FERCTUUKKXAWIL-UHFFFAOYSA-N	-2	3	128.087	-0.187	50	0	in-vitro	ABAAHL
O=C([O-])c1c[n-][nH]c1=O	26189195	169359707	/nfs/dbraw/zinc/35/97/07/169359707.db2.gz	UZVAVNYJJAUYRH-UHFFFAOYSA-N	-2	3	128.087	-0.187	50	0		ABAAHL
O=C([O-])c1cnc[n-]c1=O	16857698	169360428	/nfs/dbraw/zinc/36/04/28/169360428.db2.gz	JKDACPUPAMICIA-UHFFFAOYSA-N	-2	3	140.098	-0.532	50	0	in-vitro	ABAAHL
O=c1cc([O-])nc[n-]1	3866326	169368865	/nfs/dbraw/zinc/36/88/65/169368865.db2.gz	HFAYWAUCHUMJMH-UHFFFAOYSA-N	-2	3	112.088	-0.939	50	0		ABAAHL
O=C1CCCN1CCP(=O)([O-])[O-]	4482253	169371977	/nfs/dbraw/zinc/37/19/77/169371977.db2.gz	QUNUPCFSHRVPAN-UHFFFAOYSA-N	-2	3	193.139	-0.214	50	0		ABAAHL
O=C1CCCN1CP(=O)([O-])[O-]	20146245	169372209	/nfs/dbraw/zinc/37/22/09/169372209.db2.gz	SRWRTHLVKIEPGY-UHFFFAOYSA-N	-2	3	179.112	-0.256	50	0		ABAAHL
O=C1[N-][N-]S(=O)(=O)c2ccccc21	3374700	169388346	/nfs/dbraw/zinc/38/83/46/169388346.db2.gz	QBHOTDZUWLHTGL-UHFFFAOYSA-N	-2	3	198.203	-0.377	50	0		ABAAHL
CN(C)c1nc(C(=O)[O-])cc(=O)[n-]1	4714940	171013835	/nfs/dbraw/zinc/01/38/35/171013835.db2.gz	AHZOXDYQHHZXHD-UHFFFAOYSA-N	-2	3	183.167	-0.466	50	0	in-vitro	ABAAHL
CN(C)c1nc([O-])c(CCO)c(=O)[n-]1	5199761	171016144	/nfs/dbraw/zinc/01/61/44/171016144.db2.gz	FFTMTZBGMDNGRF-UHFFFAOYSA-N	-2	3	199.210	-0.511	50	0		ABAAHL
CN(C)c1nc([O-])cc(=O)[n-]1	8729719	171021937	/nfs/dbraw/zinc/02/19/37/171021937.db2.gz	ISZVFAGBGUCFPT-UHFFFAOYSA-N	-2	3	155.157	-0.459	50	0	in-vitro	ABAAHL
O=c1[n-][n-]c(=O)c2nccnc12	12360666	171025799	/nfs/dbraw/zinc/02/57/99/171025799.db2.gz	MODLYLCAANSASD-UHFFFAOYSA-N	-2	3	164.124	-0.169	50	0	in-vitro	ABAAHL
O=C([O-])c1n[n-]c(=S)[nH]c1=O	16382849	171030227	/nfs/dbraw/zinc/03/02/27/171030227.db2.gz	FNIWYYXBXXNBTQ-UHFFFAOYSA-N	-2	3	173.153	-0.062	50	0		ABAAHL
O=C([O-])Cc1cc(=O)[n-]cn1	34925456	171057140	/nfs/dbraw/zinc/05/71/40/171057140.db2.gz	UGBYCXPPXHBCTD-UHFFFAOYSA-N	-2	3	154.125	-0.603	50	0		ABAAHL
O=C([O-])c1ncc([O-])cn1	39052256	171071361	/nfs/dbraw/zinc/07/13/61/171071361.db2.gz	GJEGYXYPWJJUPE-UHFFFAOYSA-N	-2	3	140.098	-0.120	50	0		ABAAHL
O=C([O-])c1nc([O-])cc(=O)[n-]1	62152387	171103141	/nfs/dbraw/zinc/10/31/41/171103141.db2.gz	TYCRGCVWEVPXJQ-UHFFFAOYSA-N	-3	3	156.097	-0.826	50	0		ABAAHL
CCOC(=O)Cc1c([O-])nc[n-]c1=O	76818260	171119347	/nfs/dbraw/zinc/11/93/47/171119347.db2.gz	CXFWVKQYNKXWNT-UHFFFAOYSA-N	-2	3	198.178	-0.419	50	0		ABAAHL
Nc1[n-]c(=O)c(Cl)nc1C(=O)[O-]	88190003	171132870	/nfs/dbraw/zinc/13/28/70/171132870.db2.gz	IYKYJCKRICQQSC-UHFFFAOYSA-N	-2	3	189.558	-0.296	50	0	in-vitro	ABAAHL
O=[PH]([O-])[O-]	245204350	171187190	/nfs/dbraw/zinc/18/71/90/171187190.db2.gz	ABLZXFCXXLZCGV-UHFFFAOYSA-N	-2	3	81.995	-0.639	50	0	in-vitro	ABAAHL
[NH]C(=O)N[O-]	100019199	171197962	/nfs/dbraw/zinc/19/79/62/171197962.db2.gz	HHPIOEBKIDHHGL-UHFFFAOYSA-N	-2	3	75.047	-0.632	50	0		ABAAHL
O=C([O-])Cc1cc(=O)[nH][n-]1	12428242	325597073	/nfs/dbraw/zinc/59/70/73/325597073.db2.gz	DHLQFUWTFNGJBB-UHFFFAOYSA-N	-2	3	142.114	-0.670	50	0		ABAAHL
Cc1[n-][nH]c(=O)c1CCC(=O)[O-]	265297	342932458	/nfs/dbraw/zinc/93/24/58/342932458.db2.gz	QXCDEFDXIXQKDJ-RXMQYKEDSA-N	-2	3	170.168	-0.027	50	0	in-vitro	ABAAHL
O=c1c(=O)n([O-])c2ccccc2n1[O-]	506453	342940376	/nfs/dbraw/zinc/94/03/76/342940376.db2.gz	UOOBPWKQJFEXQO-UHFFFAOYSA-N	-2	3	194.146	-0.362	50	0		ABAAHL
O=C([O-])C1(P(=O)([O-])[O-])CC1	1618739	342952250	/nfs/dbraw/zinc/95/22/50/342952250.db2.gz	WGRPTPLJWFEPFZ-UHFFFAOYSA-N	-3	3	166.069	-0.219	50	0		ABAAHL
C[C@]([NH3+])(CCP(=O)([O-])[O-])C(=O)[O-]	2139819	342969739	/nfs/dbraw/zinc/96/97/39/342969739.db2.gz	HONKEGXLWUDTCF-YFKPBYRVSA-N	-2	3	197.127	-0.644	50	0	biogenic,in-vitro	ABAAHL
CCC(=O)c1c([O-])[nH]c(=O)[n-]c1=O	3115886	342980603	/nfs/dbraw/zinc/98/06/03/342980603.db2.gz	CWBDTZPCSXGXHD-UHFFFAOYSA-N	-2	3	184.151	-0.639	50	0		ABAAHL
Cc1c([O-])nc(N)[n-]c1=O	4262120	342989776	/nfs/dbraw/zinc/98/97/76/342989776.db2.gz	JAJGJSALTQUCAJ-UHFFFAOYSA-N	-2	3	141.130	-0.566	50	0	in-vitro	ABAAHL
CCc1c([O-])nc(N)[n-]c1=O	4992588	342997951	/nfs/dbraw/zinc/99/79/51/342997951.db2.gz	GJIYTJHETGATKF-UHFFFAOYSA-N	-2	3	155.157	-0.380	50	0		ABAAHL
Cc1nc([O-])c(C=O)c(=O)[n-]1	17967521	343047466	/nfs/dbraw/zinc/04/74/66/343047466.db2.gz	LRVSBYJDLSIFGG-UHFFFAOYSA-N	-2	3	154.125	-0.404	50	0	in-vitro	ABAAHL
Cc1c([O-])nc(N)[n-]c1=O	18037648	343047980	/nfs/dbraw/zinc/04/79/80/343047980.db2.gz	OTFOORSARCXWKK-UHFFFAOYSA-N	-2	3	141.130	-0.634	50	0		ABAAHL
Cc1nc(CC(=O)[O-])cc(=O)[n-]1	21948233	343075536	/nfs/dbraw/zinc/07/55/36/343075536.db2.gz	YMCAGFVUHPRWLF-UHFFFAOYSA-N	-2	3	168.152	-0.295	50	0		ABAAHL
Cc1ncc(CC(=O)[O-])c(=O)[n-]1	22123961	343079168	/nfs/dbraw/zinc/07/91/68/343079168.db2.gz	GTHYWOWXFDJYIT-UHFFFAOYSA-N	-2	3	168.152	-0.295	50	0		ABAAHL
Cc1nc(N)c(CC(=O)[O-])c(=O)[n-]1	25492078	343086880	/nfs/dbraw/zinc/08/68/80/343086880.db2.gz	DKQZAHBHJXMFIF-UHFFFAOYSA-N	-2	3	183.167	-0.300	50	0		ABAAHL
Cc1nc[n-]c(=O)c1CC(=O)[O-]	40351119	343216837	/nfs/dbraw/zinc/21/68/37/343216837.db2.gz	BSAZTZNTDFVXMU-UHFFFAOYSA-N	-2	3	168.152	-0.295	50	0		ABAAHL
CC[C@H](NCC(=O)[O-])C(=O)[O-]	71773123	343557465	/nfs/dbraw/zinc/55/74/65/343557465.db2.gz	PZPNLEVBOHAOJE-BYPYZUCNSA-N	-2	3	161.157	-0.476	50	0		ABAAHL
CC[C@@H](NCC(=O)[O-])C(=O)[O-]	71773124	343557509	/nfs/dbraw/zinc/55/75/09/343557509.db2.gz	PZPNLEVBOHAOJE-SCSAIBSYSA-N	-2	3	161.157	-0.476	50	0		ABAAHL
Cc1nc[n-]c(=O)c1C(=O)[O-]	77260738	343580765	/nfs/dbraw/zinc/58/07/65/343580765.db2.gz	MMFKCRSYUIQPJG-UHFFFAOYSA-N	-2	3	154.125	-0.223	50	0		ABAAHL
O=C([O-])c1nnc([O-])cc1O	84230214	343632675	/nfs/dbraw/zinc/63/26/75/343632675.db2.gz	XCNDXNJULVWJCE-UHFFFAOYSA-N	-2	3	156.097	-0.826	50	0		ABAAHL
C=Cc1oc(=S)[n-]c1[O-]	98074336	343704896	/nfs/dbraw/zinc/70/48/96/343704896.db2.gz	AVVLTYKVTXUGKG-GSVOUGTGSA-N	-2	3	143.167	-0.028	50	0		ABAAHL
C=Cc1oc(=S)[n-]c1[O-]	98074337	343704933	/nfs/dbraw/zinc/70/49/33/343704933.db2.gz	AVVLTYKVTXUGKG-VKHMYHEASA-N	-2	3	143.167	-0.028	50	0		ABAAHL
Cc1[n-][nH]c(=O)c1CCC(=O)[O-]	100002188	343707968	/nfs/dbraw/zinc/70/79/68/343707968.db2.gz	QXCDEFDXIXQKDJ-YFKPBYRVSA-N	-2	3	170.168	-0.027	50	0	in-vitro	ABAAHL
Cc1[n-][nH]c(=O)c1CC(=O)[O-]	100262555	343714229	/nfs/dbraw/zinc/71/42/29/343714229.db2.gz	NFGYDEGDXANEHY-BYPYZUCNSA-N	-2	3	156.141	-0.417	50	0		ABAAHL
Cc1[n-][nH]c(=O)c1CC(=O)[O-]	100262551	343714281	/nfs/dbraw/zinc/71/42/81/343714281.db2.gz	NFGYDEGDXANEHY-SCSAIBSYSA-N	-2	3	156.141	-0.417	50	0		ABAAHL
CCc1nc([O-])cc(=O)[n-]1	100648725	343719527	/nfs/dbraw/zinc/71/95/27/343719527.db2.gz	OPHDLZVKBSREQV-UHFFFAOYSA-N	-2	3	140.142	-0.159	50	0		ABAAHL
N/C(=C\C(=O)[O-])CP(=O)([O-])[O-]	100789921	343720657	/nfs/dbraw/zinc/72/06/57/343720657.db2.gz	MXCFJUORCXVLIB-IWQZZHSRSA-N	-3	3	181.084	-0.909	50	0	biogenic	ABAAHL
COCCOCCP(=O)([O-])[O-]	165197010	344259939	/nfs/dbraw/zinc/25/99/39/344259939.db2.gz	PCGVEHCDYPVDET-UHFFFAOYSA-N	-2	3	184.128	-0.173	50	0		ABAAHL
CC(C)C1C(=O)[N-]C(=S)N=C1[O-]	1471012	351286312	/nfs/dbraw/zinc/28/63/12/351286312.db2.gz	QWVRNSPNBZGMRZ-UHFFFAOYSA-N	-2	3	186.236	-0.211	50	0	in-vitro	ABAAHL
C[C@@]([NH3+])(CCP(=O)([O-])[O-])C(=O)[O-]	2139818	351303942	/nfs/dbraw/zinc/30/39/42/351303942.db2.gz	HONKEGXLWUDTCF-RXMQYKEDSA-N	-2	3	197.127	-0.644	50	0	biogenic,in-vitro	ABAAHL
O=P([O-])([O-])CCP(=O)([O-])[O-]	3953973	351323683	/nfs/dbraw/zinc/32/36/83/351323683.db2.gz	XYJLPCAKKYOLGU-UHFFFAOYSA-N	-4	3	190.028	-0.658	50	0	in-vitro	ABAAHL
O=NN(CC(=O)[O-])CP(=O)([O-])[O-]	5178422	351340285	/nfs/dbraw/zinc/34/02/85/351340285.db2.gz	BJYYBQPCMQGLLZ-UHFFFAOYSA-N	-3	3	198.071	-0.810	50	0	in-vitro	ABAAHL
O=P([O-])([O-])CN1CCOCC1	5382632	351343664	/nfs/dbraw/zinc/34/36/64/351343664.db2.gz	TUGMVGKTLNQWJN-UHFFFAOYSA-N	-2	3	181.128	-0.546	50	0		ABAAHL
O=P([O-])([O-])CP(=O)([O-])[O-]	8015016	351354965	/nfs/dbraw/zinc/35/49/65/351354965.db2.gz	MBKDYNNUVRNNRF-UHFFFAOYSA-N	-4	3	176.001	-0.701	50	0	fda	ABAAHL
O=Cc1c([O-])nc[n-]c1=O	18203967	351385370	/nfs/dbraw/zinc/38/53/70/351385370.db2.gz	LJMXTWXGOCCHQO-UHFFFAOYSA-N	-2	3	140.098	-0.712	50	0	in-vitro	ABAAHL
O=c1cc([O-])nc[n-]1	18165139	351385590	/nfs/dbraw/zinc/38/55/90/351385590.db2.gz	DUFGYCAXVIUXIP-UHFFFAOYSA-N	-2	3	112.088	-0.525	50	0	in-vitro	ABAAHL
O=c1cc([O-])c(S(=O)(=O)[O-])c[nH]1	43224385	351526825	/nfs/dbraw/zinc/52/68/25/351526825.db2.gz	BLGVTZLMMGSBRG-UHFFFAOYSA-N	-2	3	191.164	-0.673	50	0		ABAAHL
O=NN([O-])S(=O)(=O)[O-]	256272969	351848488	/nfs/dbraw/zinc/84/84/88/351848488.db2.gz	PQKDPWQKVLVHRD-UHFFFAOYSA-N	-2	3	142.092	-0.838	50	0	in-vitro	ABAAHL
O=C([O-])CC1=CC[C@H](C(=O)[O-])N1	643935032	353012299	/nfs/dbraw/zinc/01/22/99/353012299.db2.gz	CGXBUFUBIMODRP-RXMQYKEDSA-N	-2	3	171.152	-0.209	50	0		ABAAHL
O=C([O-])CC1=CC[C@@H](C(=O)[O-])N1	643935033	353012342	/nfs/dbraw/zinc/01/23/42/353012342.db2.gz	CGXBUFUBIMODRP-YFKPBYRVSA-N	-2	3	171.152	-0.209	50	0		ABAAHL
CN(C=O)CP(=O)([O-])[O-]	1814067	375285659	/nfs/dbraw/zinc/28/56/59/375285659.db2.gz	SGHMZGHUCLPDRD-UHFFFAOYSA-N	-2	3	153.074	-0.790	50	0		ABAAHL
O=C([O-])Cn1cnc2c(=O)[n-]cnc21	4430749	527642401	/nfs/dbraw/zinc/64/24/01/527642401.db2.gz	UAPMVQVCHTYAII-UHFFFAOYSA-N	-2	3	194.150	-0.796	50	0		ABAAHL
CCc1c([O-])nc(N)[n-]c1=O	83824538	573667761	/nfs/dbraw/zinc/66/77/61/573667761.db2.gz	BWBGKYQZYPBQKA-UHFFFAOYSA-N	-2	3	155.157	-0.176	50	0		ABAAHL
O=P([O-])([O-])OP(=O)([O-])[O-]	6827695	574412755	/nfs/dbraw/zinc/41/27/55/574412755.db2.gz	XPPKVPWEQAFLFU-UHFFFAOYSA-N	-4	3	177.973	-0.812	50	0	endogenous,fda	ABAAHL
O=S([O-])([O-])=S	8214573	574412775	/nfs/dbraw/zinc/41/27/75/574412775.db2.gz	DHCDFWKWKRSZHF-UHFFFAOYSA-N	-2	3	114.147	-0.321	50	0	endogenous,fda	ABAAHL
C[C@H](NCC(=O)[O-])C(=O)[O-]	3884275	486708979	/nfs/dbraw/zinc/70/89/79/486708979.db2.gz	XYUPSBLFPTWJLC-VKHMYHEASA-N	-2	3	147.130	-0.866	50	0	in-vitro	ABAAHL