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-])Nc1cc(Br)cc(F)c1C(=O)[O-]	ZINC000604221680	347406707	/nfs/dbraw/zinc/40/67/07/347406707.db2.gz	SYORLRVGZYKYDU-UHFFFAOYSA-N	-2	0	278.033	2.376	40	0		CEABRL
C[N-]C(=S)SC1=Nc2ccccc2S(=O)(=O)[N-]1	ZINC000016942118	361499797	/nfs/dbraw/zinc/49/97/97/361499797.db2.gz	RSHDBEUUSIQKDK-UHFFFAOYSA-N	-2	0	287.391	2.225	40	0		CEABRL
COc1ccc(C[C@@H](C)S[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001640991	169731374	/nfs/dbraw/zinc/73/13/74/169731374.db2.gz	GDEPUXNCMBNXHG-SKDRFNHKSA-N	-2	0	298.360	2.287	40	0		CEABRL
O=C([O-])c1ccc(CNc2cccc(C(=O)[O-])c2)o1	ZINC000008702247	170347578	/nfs/dbraw/zinc/34/75/78/170347578.db2.gz	WZBYBEGPXUEAKJ-UHFFFAOYSA-N	-2	0	261.233	2.288	40	0		CEABRL
O=S(=O)(c1ccc([O-])c(F)c1)c1ccc([O-])c(F)c1	ZINC000001737159	361220972	/nfs/dbraw/zinc/22/09/72/361220972.db2.gz	IFPIVDSUCWFAIK-UHFFFAOYSA-N	-2	0	286.255	2.209	40	0		CEABRL
O=C([O-])c1sc2cccc(S(=O)(=O)[O-])c2c1Cl	ZINC000228939829	304285879	/nfs/dbraw/zinc/28/58/79/304285879.db2.gz	ZUFAXQPJMUILCH-UHFFFAOYSA-N	-2	0	292.721	2.500	40	0		CEABRL
O=C([O-])c1c([O-])cc(=O)oc1-c1ccccc1Cl	ZINC000001720842	361220085	/nfs/dbraw/zinc/22/00/85/361220085.db2.gz	CKLBTAHARGNLNU-UHFFFAOYSA-N	-2	0	266.636	2.364	40	0		CEABRL
Cc1cc(Cl)ccc1O/C(=C/C(=O)[O-])C(=O)[O-]	ZINC000104156125	364683078	/nfs/dbraw/zinc/68/30/78/364683078.db2.gz	RDNPSYIKCFDKCW-WEVVVXLNSA-N	-2	0	256.641	2.080	40	0		CEABRL
O=C([O-])c1cnc2c(C(=O)[O-])cccc2c1Br	ZINC000085386696	304278858	/nfs/dbraw/zinc/27/88/58/304278858.db2.gz	XJGRFPBYWRFKJY-UHFFFAOYSA-N	-2	0	296.076	2.394	40	0		CEABRL
Cc1[n-]n2c(ncc(C(=O)[O-])c2=O)c1-c1ccc(C)cc1	ZINC000038478153	302807547	/nfs/dbraw/zinc/80/75/47/302807547.db2.gz	STPSLIKHKUEULK-UHFFFAOYSA-N	-2	0	283.287	2.005	40	0		CEABRL
O=C([O-])/C=C(\Oc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000017021579	361502316	/nfs/dbraw/zinc/50/23/16/361502316.db2.gz	WZGPQIYEVPPBAX-YWEYNIOJSA-N	-2	0	277.059	2.425	40	0		CEABRL
C[C@@H]([N-]C(=S)SCC(=O)[O-])c1ccccc1	ZINC000005532960	170110134	/nfs/dbraw/zinc/11/01/34/170110134.db2.gz	OWTIUUYUZQPFGH-MRVPVSSYSA-N	-2	0	255.364	2.440	40	0		CEABRL
O=C([O-])C[C@@H]([C@H](CC(=O)[O-])C(F)(F)F)C(F)(F)F	ZINC000016158576	170688846	/nfs/dbraw/zinc/68/88/46/170688846.db2.gz	XTCOHLCZUOTOSU-IMJSIDKUSA-N	-2	0	282.136	2.293	40	0		CEABRL
Cc1ccc(P(=O)([O-])[O-])c(Oc2ccc(O)cc2)c1	ZINC000001870303	361223239	/nfs/dbraw/zinc/22/32/39/361223239.db2.gz	LRUWVKTXDJRPFZ-UHFFFAOYSA-N	-2	0	280.216	2.296	40	0		CEABRL
O=C([O-])/C=C/CC(F)(F)C(F)(F)C/C=C/C(=O)[O-]	ZINC000064220297	175690831	/nfs/dbraw/zinc/69/08/31/175690831.db2.gz	TWVZPPGGGGKNRT-ZPUQHVIOSA-N	-2	0	270.178	2.319	40	0		CEABRL
O=C([O-])[C@@H](c1ccccc1)[P@](=O)([O-])c1ccccc1	ZINC000001717466	361219758	/nfs/dbraw/zinc/21/97/58/361219758.db2.gz	HWYUCJKANQKHDX-CYBMUJFWSA-N	-2	0	276.228	2.408	40	0		CEABRL
Cc1ccc(CS[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000016292482	361485523	/nfs/dbraw/zinc/48/55/23/361485523.db2.gz	NKTBGYYAZGZSPY-JTQLQIEISA-N	-2	0	254.307	2.156	40	0		CEABRL
Cc1cc(S(=O)(=O)[O-])ccc1-c1ccc(C(=O)[O-])o1	ZINC000045946706	175387789	/nfs/dbraw/zinc/38/77/89/175387789.db2.gz	HUYATXDELCMQKJ-UHFFFAOYSA-N	-2	0	282.273	2.200	40	0		CEABRL
Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1S(=O)(=O)[O-]	ZINC000045954288	175388922	/nfs/dbraw/zinc/38/89/22/175388922.db2.gz	BGIJZZDJJQJBIF-UHFFFAOYSA-N	-2	0	282.273	2.200	40	0		CEABRL
O=C([O-])c1cn(-c2ccc3ccccc3c2)nc1C(=O)[O-]	ZINC000072238875	176347380	/nfs/dbraw/zinc/34/73/80/176347380.db2.gz	DUCYPCVLYKCPDD-UHFFFAOYSA-N	-2	0	282.255	2.422	40	0		CEABRL
CCc1cc(C)n(Cc2ccc(C(=O)[O-])o2)c1C(=O)[O-]	ZINC000078405405	177338449	/nfs/dbraw/zinc/33/84/49/177338449.db2.gz	QQGXOHRFVSIAFS-UHFFFAOYSA-N	-2	0	277.276	2.397	40	0		CEABRL
O=P([O-])([O-])c1cccc(Oc2ccccc2)c1	ZINC000001870276	361223079	/nfs/dbraw/zinc/22/30/79/361223079.db2.gz	LNQJDCBMFKFXPE-UHFFFAOYSA-N	-2	0	250.190	2.282	40	0		CEABRL
O=C([O-])c1c([O-])cc(=O)oc1-c1cccc(Cl)c1	ZINC000001720843	361219511	/nfs/dbraw/zinc/21/95/11/361219511.db2.gz	NANAKBJXJHXBHF-UHFFFAOYSA-N	-2	0	266.636	2.364	40	0		CEABRL
Cc1nc(SCCCC(=O)[O-])sc1CC(=O)[O-]	ZINC000002016020	361226104	/nfs/dbraw/zinc/22/61/04/361226104.db2.gz	PZEUAMSVHLMPBZ-UHFFFAOYSA-N	-2	0	275.351	2.036	40	0	in-man	CEABRL
Cc1[n-]n2c(nc(C)c(CC(=O)[O-])c2=O)c1-c1ccccc1	ZINC000253496432	371524962	/nfs/dbraw/zinc/52/49/62/371524962.db2.gz	QEPMKUKDWGTGLQ-UHFFFAOYSA-N	-2	0	297.314	2.346	40	0		CEABRL
O=C([O-])c1cnn(-c2ccc(C(=O)[O-])cc2)c1-n1cccc1	ZINC000072228426	394596628	/nfs/dbraw/zinc/59/66/28/394596628.db2.gz	ICRWSBBZYFKCDM-UHFFFAOYSA-N	-2	0	297.270	2.059	40	0		CEABRL
O=C([O-])c1ccc(CNc2ccc(C(=O)[O-])cc2)o1	ZINC000008702250	170347525	/nfs/dbraw/zinc/34/75/25/170347525.db2.gz	YLKMWVHFCOMSQL-UHFFFAOYSA-N	-2	0	261.233	2.288	40	0		CEABRL
O=C([O-])/C(CC(F)(F)F)=C(\CC(F)(F)F)C(=O)[O-]	ZINC000071602988	176228761	/nfs/dbraw/zinc/22/87/61/176228761.db2.gz	YRENZCJATZMREB-ONEGZZNKSA-N	-2	0	280.120	2.357	40	0		CEABRL
O=C([O-])C[C@H](Oc1cccc2ccccc21)C(=O)[O-]	ZINC000145776148	344409566	/nfs/dbraw/zinc/40/95/66/344409566.db2.gz	JOWUJKAANAGDDB-LBPRGKRZSA-N	-2	0	260.245	2.147	40	0		CEABRL
O=C([O-])[C@@H]1[C@@H]2C[C@@H](c3ccccc3)[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000169619274	367368569	/nfs/dbraw/zinc/36/85/69/367368569.db2.gz	FVOPGJHWZNSVSQ-MLGHIDQZSA-N	-2	0	260.289	2.212	40	0		CEABRL
COc1ccc(/C=C/C(=O)[O-])c(Br)c1O	ZINC000083312610	394641080	/nfs/dbraw/zinc/64/10/80/394641080.db2.gz	WELGENOEICBQFX-HWKANZROSA-N	-2	0	273.082	2.261	40	0		CEABRL
O=C([O-])c1c(Br)c(=O)[n-]n1-c1ccccc1	ZINC000575419549	366282755	/nfs/dbraw/zinc/28/27/55/366282755.db2.gz	JPDWOZACIYWVQN-UHFFFAOYSA-N	-2	0	283.081	2.039	40	0		CEABRL
CC(C)(C)C(=O)Nc1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000013391886	278294045	/nfs/dbraw/zinc/29/40/45/278294045.db2.gz	GPWVRUCDKDPHQN-UHFFFAOYSA-N	-2	0	265.265	2.068	40	0		CEABRL
CCCn1c(=O)c2ccc(C(=O)[O-])cc2[n-]c1=S	ZINC000000424912	361173832	/nfs/dbraw/zinc/17/38/32/361173832.db2.gz	DJJLJOHGWLHDHM-UHFFFAOYSA-N	-2	0	264.306	2.167	40	0		CEABRL
O=C([O-])c1cc(=O)[n-]n1-c1ccc(Br)cc1	ZINC000218291951	370208859	/nfs/dbraw/zinc/20/88/59/370208859.db2.gz	MIIILWITMZXXSJ-UHFFFAOYSA-N	-2	0	283.081	2.039	40	0		CEABRL
CCC(CCOc1ccccc1)(C(=O)[O-])C(=O)[O-]	ZINC000001734078	169752310	/nfs/dbraw/zinc/75/23/10/169752310.db2.gz	VINVCCQZJDSBAH-UHFFFAOYSA-N	-2	0	252.266	2.021	40	0		CEABRL
C[C@H](C(=O)[O-])c1ccc2cc(OCC(=O)[O-])ccc2c1	ZINC000148136269	344413129	/nfs/dbraw/zinc/41/31/29/344413129.db2.gz	XHXIUANDYQLRBK-VIFPVBQESA-N	-2	0	274.272	2.491	40	0		CEABRL
Cc1[n-]n2c(ncc(C(=O)[O-])c2=O)c1-c1ccccc1C	ZINC000038478160	361984677	/nfs/dbraw/zinc/98/46/77/361984677.db2.gz	KCPQQEMASVRVHU-UHFFFAOYSA-N	-2	0	283.287	2.005	40	0		CEABRL
CCOC(OCC)(c1ccccc1)P(=O)([O-])[O-]	ZINC000137907843	344389074	/nfs/dbraw/zinc/38/90/74/344389074.db2.gz	FGWQYUUTTMESPR-UHFFFAOYSA-N	-2	0	260.226	2.048	40	0		CEABRL
CC(C)c1ccc(C(C(=O)[O-])C(=O)C(=O)[O-])cc1	ZINC000100133056	364540382	/nfs/dbraw/zinc/54/03/82/364540382.db2.gz	WMOQTICHUCHXHX-ZHACJKMWSA-N	-2	0	250.250	2.248	40	0	in-vitro	CEABRL
O=C([O-])c1cc(C(=O)[O-])c2ccc(Br)cc2n1	ZINC000095629131	344237179	/nfs/dbraw/zinc/23/71/79/344237179.db2.gz	UPVJUDJKXQBZEX-UHFFFAOYSA-N	-2	0	296.076	2.394	40	0		CEABRL
C[C@@H]([N-]C(=S)SCc1ccccc1)C(=O)[O-]	ZINC000001703003	361218957	/nfs/dbraw/zinc/21/89/57/361218957.db2.gz	FJWWGSRAOWHKDL-MRVPVSSYSA-N	-2	0	255.364	2.267	40	0		CEABRL
O=C([O-])c1cc(C(=O)[O-])c2cccc(Br)c2n1	ZINC000026377355	361638372	/nfs/dbraw/zinc/63/83/72/361638372.db2.gz	CVVIPWRSINNKPF-UHFFFAOYSA-N	-2	0	296.076	2.394	40	0		CEABRL
O=C([O-])Cc1ccc(NCc2ccc(C(=O)[O-])o2)cc1	ZINC000008702253	170347443	/nfs/dbraw/zinc/34/74/43/170347443.db2.gz	SOPFLWQKOKYFQP-UHFFFAOYSA-N	-2	0	275.260	2.217	40	0		CEABRL
O=C([O-])c1ncc(-c2ccc(Cl)cc2)nc1C(=O)[O-]	ZINC000035572194	304283907	/nfs/dbraw/zinc/28/39/07/304283907.db2.gz	TZFIUDCXQBCYCJ-UHFFFAOYSA-N	-2	0	278.651	2.193	40	0		CEABRL
Cc1ccc2occ(/C=C(\CC(=O)[O-])C(=O)[O-])c(=O)c2c1	ZINC000005547769	394458008	/nfs/dbraw/zinc/45/80/08/394458008.db2.gz	PXCNPWYBQOXCOE-WEVVVXLNSA-N	-2	0	288.255	2.044	40	0		CEABRL
C[C@@H](C(=O)[O-])c1ccc2cc(OCC(=O)[O-])ccc2c1	ZINC000148136140	344413159	/nfs/dbraw/zinc/41/31/59/344413159.db2.gz	XHXIUANDYQLRBK-SECBINFHSA-N	-2	0	274.272	2.491	40	0		CEABRL
O=C([O-])c1ccc2c(c1)ncc(C(=O)[O-])c2Br	ZINC000085386638	304253989	/nfs/dbraw/zinc/25/39/89/304253989.db2.gz	CWSKGWWAGQWRTR-UHFFFAOYSA-N	-2	0	296.076	2.394	40	0		CEABRL
COc1ccc(C[C@H](C)S[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001640990	361213961	/nfs/dbraw/zinc/21/39/61/361213961.db2.gz	GDEPUXNCMBNXHG-CABZTGNLSA-N	-2	0	298.360	2.287	40	0		CEABRL
CCCCC/C=C\C[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	ZINC000072319956	176368421	/nfs/dbraw/zinc/36/84/21/176368421.db2.gz	XULHQOQSIFECQQ-QIAMSNJGSA-N	-2	0	258.314	2.049	40	0	biogenic,in-vitro	CEABRL
O=C([O-])C(=Cc1ccc(-c2ccccc2)o1)C(=O)[O-]	ZINC000004953523	170044844	/nfs/dbraw/zinc/04/48/44/170044844.db2.gz	JRVAWYYQSZUFOJ-UHFFFAOYSA-N	-2	0	258.229	2.499	40	0		CEABRL
O=C([O-])c1ccc2c(c1)[n-]c(=S)n(C1CCCC1)c2=O	ZINC000015424405	304253913	/nfs/dbraw/zinc/25/39/13/304253913.db2.gz	PMCHUETXAJEDRQ-UHFFFAOYSA-N	-2	0	290.344	2.499	40	0		CEABRL
O=C([O-])Cc1ccc(-n2[n-]c(-c3ccccc3)cc2=O)cc1	ZINC000005758844	170137437	/nfs/dbraw/zinc/13/74/37/170137437.db2.gz	WARDKRJMUSXGNI-UHFFFAOYSA-N	-2	0	294.310	2.455	40	0		CEABRL
Nc1ccc(Nc2ccc(C(=O)[O-])cc2)c(C(=O)[O-])c1	ZINC000408712792	375516432	/nfs/dbraw/zinc/51/64/32/375516432.db2.gz	RKUOVJHIJDVTFB-UHFFFAOYSA-N	-2	0	272.260	2.409	40	0		CEABRL
Cc1ccc(CS[C@H](CC(=O)[O-])C(=O)[O-])c(C)c1	ZINC000016284745	170692802	/nfs/dbraw/zinc/69/28/02/170692802.db2.gz	HCBZUETZZDYTQT-LLVKDONJSA-N	-2	0	268.334	2.465	40	0		CEABRL
Cc1ccc(C(C)(C)[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001644087	301539224	/nfs/dbraw/zinc/53/92/24/301539224.db2.gz	AUYJZZFEHKGYHT-LLVKDONJSA-N	-2	0	250.294	2.448	40	0		CEABRL
O=S(=O)([O-])CCCSC(=S)[N-]c1ccccc1	ZINC000005338407	170087540	/nfs/dbraw/zinc/08/75/40/170087540.db2.gz	XGVSPQMCFXJFOG-UHFFFAOYSA-N	-2	0	291.419	2.395	40	0		CEABRL
CCCCC/C=C\C[C@@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	ZINC000072319957	176368470	/nfs/dbraw/zinc/36/84/70/176368470.db2.gz	XULHQOQSIFECQQ-GYHQZXBOSA-N	-2	0	258.314	2.049	40	0	biogenic,in-vitro	CEABRL
O=C([O-])[C@@H]1CC(=O)N(c2cc(Cl)c([O-])c(Cl)c2)C1	ZINC000045953698	175388960	/nfs/dbraw/zinc/38/89/60/175388960.db2.gz	NFVLURKCTPQOCK-RXMQYKEDSA-N	-2	0	290.102	2.137	40	0		CEABRL
COc1ccc(C[C@@H](C)S[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001640993	361213435	/nfs/dbraw/zinc/21/34/35/361213435.db2.gz	GDEPUXNCMBNXHG-BXKDBHETSA-N	-2	0	298.360	2.287	40	0		CEABRL
COc1ccc(C[C@H](C)S[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000001640992	169731576	/nfs/dbraw/zinc/73/15/76/169731576.db2.gz	GDEPUXNCMBNXHG-JOYOIKCWSA-N	-2	0	298.360	2.287	40	0		CEABRL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1	ZINC000015424134	361472003	/nfs/dbraw/zinc/47/20/03/361472003.db2.gz	ONNZBIJJHNBGHG-UHFFFAOYSA-N	-2	0	283.330	2.247	40	0		CEABRL
CC(C)(SC(=S)SC(C)(C)C(=O)[O-])C(=O)[O-]	ZINC000021302708	171301837	/nfs/dbraw/zinc/30/18/37/171301837.db2.gz	KFNUBPMMXWWWGU-UHFFFAOYSA-N	-2	0	282.408	2.464	40	0		CEABRL
O=C([O-])[C@H]1[C@@H]2C[C@@H](C[C@H]2c2ccccc2)[C@@H]1C(=O)[O-]	ZINC000169619275	304210634	/nfs/dbraw/zinc/21/06/34/304210634.db2.gz	FVOPGJHWZNSVSQ-FHUSYTEZSA-N	-2	0	260.289	2.212	40	0		CEABRL
COc1ccc2nc([N-]C3N=CC([O-])=N3)nc(C)c2c1	ZINC000000507823	343351103	/nfs/dbraw/zinc/35/11/03/343351103.db2.gz	CDMQUPQYNMDZGD-UHFFFAOYSA-N	-2	0	271.280	2.119	40	0		CEABRL
O=C([O-])c1cc(=O)n(-c2ccc(Cl)cc2Cl)[n-]1	ZINC000100690963	304220509	/nfs/dbraw/zinc/22/05/09/304220509.db2.gz	CJTHXVDFIBRUOC-UHFFFAOYSA-N	-2	0	273.075	2.171	40	0		CEABRL
C[C@H]([N-]C(=S)SCC(=O)[O-])c1ccccc1	ZINC000005515705	170106664	/nfs/dbraw/zinc/10/66/64/170106664.db2.gz	OWTIUUYUZQPFGH-QMMMGPOBSA-N	-2	0	255.364	2.440	40	0		CEABRL
O=C([O-])C1c2ccccc2C(C(=O)[O-])c2ccccc21	ZINC000000393155	304043024	/nfs/dbraw/zinc/04/30/24/304043024.db2.gz	PVMCPGUXDQYVHS-UHFFFAOYSA-N	-2	0	268.268	2.433	40	0		CEABRL
O=C([O-])c1ccc(Nc2ncccc2C(=O)[O-])cc1	ZINC000040384920	174251476	/nfs/dbraw/zinc/25/14/76/174251476.db2.gz	FIQOSVLNPZOQQO-UHFFFAOYSA-N	-2	0	258.233	2.222	40	0		CEABRL
Nc1ccc(Oc2ccc(N)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000003154135	361264468	/nfs/dbraw/zinc/26/44/68/361264468.db2.gz	QENAAWWGMWPNDK-UHFFFAOYSA-N	-2	0	288.259	2.040	40	0		CEABRL
O=C([O-])/C=C(/C(=O)[O-])c1cccn1Cc1ccccc1	ZINC000005217527	170077020	/nfs/dbraw/zinc/07/70/20/170077020.db2.gz	JZMWZRWOFRMKBM-FMIVXFBMSA-N	-2	0	271.272	2.089	40	0		CEABRL
O=C([O-])C(F)(Cc1cccc2ccccc21)C(=O)[O-]	ZINC000585142189	345008084	/nfs/dbraw/zinc/00/80/84/345008084.db2.gz	JBIZYWWKQCDNMA-UHFFFAOYSA-N	-2	0	262.236	2.260	40	0		CEABRL
Cc1cc(Cl)ccc1O/C(=C\C(=O)[O-])C(=O)[O-]	ZINC000004537589	361320542	/nfs/dbraw/zinc/32/05/42/361320542.db2.gz	RDNPSYIKCFDKCW-UITAMQMPSA-N	-2	0	256.641	2.080	40	0		CEABRL
O=C([O-])C(=Cc1ccc(Br)cc1)C(=O)[O-]	ZINC000001625460	304024502	/nfs/dbraw/zinc/02/45/02/304024502.db2.gz	VVHQUKVYERZKIX-UHFFFAOYSA-N	-2	0	271.066	2.002	40	0		CEABRL
O=C([O-])c1cc(=O)[nH]c(SCc2ccccc2)n1	ZINC000008582169	170342015	/nfs/dbraw/zinc/34/20/15/170342015.db2.gz	IIANGSQEYFEYLM-UHFFFAOYSA-N	-2	0	262.290	2.173	40	0	in-vitro	CEABRL
C[C@@H](Nc1ccc(Br)cc1C(=O)[O-])C(=O)[O-]	ZINC000017298991	361507317	/nfs/dbraw/zinc/50/73/17/361507317.db2.gz	OFQYULHYBIPDQC-RXMQYKEDSA-N	-2	0	288.097	2.032	40	0		CEABRL
Cc1ccc(CS[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000016292484	361485648	/nfs/dbraw/zinc/48/56/48/361485648.db2.gz	NKTBGYYAZGZSPY-SNVBAGLBSA-N	-2	0	254.307	2.156	40	0		CEABRL
O=C([O-])CCSC(=S)[N-]c1ccccc1O	ZINC000001700933	169745453	/nfs/dbraw/zinc/74/54/53/169745453.db2.gz	YHGBTQANAYMVKG-UHFFFAOYSA-N	-2	0	257.336	2.297	40	0		CEABRL
O=C([O-])COc1ccc(NCc2ccc(C(=O)[O-])o2)cc1	ZINC000008702254	170347693	/nfs/dbraw/zinc/34/76/93/170347693.db2.gz	SDVUZMAPFULEKM-UHFFFAOYSA-N	-2	0	291.259	2.053	40	0		CEABRL
CCCCC/C=C\C[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	ZINC000072319958	176368969	/nfs/dbraw/zinc/36/89/69/176368969.db2.gz	XULHQOQSIFECQQ-TWHAFNCTSA-N	-2	0	258.314	2.049	40	0	biogenic,in-vitro	CEABRL
O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	ZINC000001692452	304071840	/nfs/dbraw/zinc/07/18/40/304071840.db2.gz	SNALPVORHXLQLB-UHFFFAOYSA-N	-2	0	272.347	2.321	40	0		CEABRL
O=C([O-])c1cc(C(=O)[O-])c2cccc(Cl)c2n1	ZINC000000031406	304223819	/nfs/dbraw/zinc/22/38/19/304223819.db2.gz	CYBPXAPZONTLOR-UHFFFAOYSA-N	-2	0	251.625	2.285	40	0		CEABRL
O=C([O-])/C(CC(F)(F)F)=C(/CC(F)(F)F)C(=O)[O-]	ZINC000071602987	176228684	/nfs/dbraw/zinc/22/86/84/176228684.db2.gz	YRENZCJATZMREB-ARJAWSKDSA-N	-2	0	280.120	2.357	40	0		CEABRL
O=C([O-])/C=C(\C(=O)[O-])c1cccn1Cc1ccccc1	ZINC000017021736	361502078	/nfs/dbraw/zinc/50/20/78/361502078.db2.gz	JZMWZRWOFRMKBM-XFXZXTDPSA-N	-2	0	271.272	2.089	40	0		CEABRL
O=C([O-])C(F)(Cc1ccc2ccccc2c1)C(=O)[O-]	ZINC000585142248	345008062	/nfs/dbraw/zinc/00/80/62/345008062.db2.gz	RTLFDPNMKBUWGR-UHFFFAOYSA-N	-2	0	262.236	2.260	40	0		CEABRL
O=P([O-])([O-])c1ccccc1Oc1ccccc1	ZINC000001642182	361213398	/nfs/dbraw/zinc/21/33/98/361213398.db2.gz	QJBGUHKUISPHMW-UHFFFAOYSA-N	-2	0	250.190	2.282	40	0		CEABRL
O=C([O-])C[C@H]([C@H](CC(=O)[O-])C(F)(F)F)C(F)(F)F	ZINC000018022738	361512526	/nfs/dbraw/zinc/51/25/26/361512526.db2.gz	XTCOHLCZUOTOSU-ZXZARUISSA-N	-2	0	282.136	2.293	40	0		CEABRL
O=C([O-])c1c2ccccc2nc2c1C[C@H](C(=O)[O-])CC2	ZINC000031729622	304218229	/nfs/dbraw/zinc/21/82/29/304218229.db2.gz	RQQFRUAPFFTNBZ-MRVPVSSYSA-N	-2	0	271.272	2.123	40	0		CEABRL
Cc1ccc(OC(=O)c2ccccc2P(=O)([O-])[O-])cc1	ZINC000004187107	361304021	/nfs/dbraw/zinc/30/40/21/361304021.db2.gz	KKMGJFFPVSCYQX-UHFFFAOYSA-N	-2	0	292.227	2.017	40	0		CEABRL
Cc1ccc(C(C)(C)[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000002046393	301539060	/nfs/dbraw/zinc/53/90/60/301539060.db2.gz	AUYJZZFEHKGYHT-NSHDSACASA-N	-2	0	250.294	2.448	40	0		CEABRL
CC(C)CCC[C@@H](C)CCC1C(=O)NC(=S)N=C1[O-]	ZINC000005976897	343355461	/nfs/dbraw/zinc/35/54/61/343355461.db2.gz	BBNCRNSYISVWTB-SNVBAGLBSA-N	-2	0	284.425	2.376	40	0		CEABRL
O=C([O-])CSC(SCC(=O)[O-])c1ccccc1O	ZINC000001685025	361217187	/nfs/dbraw/zinc/21/71/87/361217187.db2.gz	DNZSITNGPBYEIL-UHFFFAOYSA-N	-2	0	288.346	2.026	40	0	in-vivo	CEABRL
Nc1ccc(Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1	ZINC000408712864	375516484	/nfs/dbraw/zinc/51/64/84/375516484.db2.gz	XSHAQYLWHDPZBS-UHFFFAOYSA-N	-2	0	272.260	2.409	40	0		CEABRL
O=[S@]([O-])c1cccc2c1cccc2[S@](=O)[O-]	ZINC000015767722	170676582	/nfs/dbraw/zinc/67/65/82/170676582.db2.gz	RTVWSEDCSANSOD-UHFFFAOYSA-N	-2	0	256.304	2.001	40	0		CEABRL
O=C([O-])c1ccc(-c2ccc(C(=O)[O-])c(O)c2)cc1O	ZINC000146669761	344410528	/nfs/dbraw/zinc/41/05/28/344410528.db2.gz	HVMTVUVEDJACFQ-UHFFFAOYSA-N	-2	0	274.228	2.161	40	0		CEABRL
O=C([O-])C(C(=O)[O-])(c1ccccc1)c1ccccc1	ZINC000001577601	361209135	/nfs/dbraw/zinc/20/91/35/361209135.db2.gz	YJGUVTBNQCVSQB-UHFFFAOYSA-N	-2	0	256.257	2.142	40	0		CEABRL
O=P([O-])([O-])c1cccc(OCc2ccccc2)c1	ZINC000001870279	361223987	/nfs/dbraw/zinc/22/39/87/361223987.db2.gz	CFVRGNMETRBUJY-UHFFFAOYSA-N	-2	0	264.217	2.069	40	0		CEABRL
CN(C(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-])c1ccccc1	ZINC000004537118	361320788	/nfs/dbraw/zinc/32/07/88/361320788.db2.gz	NXLAJRSGLWFCBR-UHFFFAOYSA-N	-2	0	299.282	2.360	40	0		CEABRL
O=C([O-])c1ccccc1Nc1ncccc1C(=O)[O-]	ZINC000223177421	370261242	/nfs/dbraw/zinc/26/12/42/370261242.db2.gz	IQGXRJLGYCUWTO-UHFFFAOYSA-N	-2	0	258.233	2.222	40	0		CEABRL
O=C([O-])C[C@H]([C@@H](CC(=O)[O-])C(F)(F)F)C(F)(F)F	ZINC000002540303	169806371	/nfs/dbraw/zinc/80/63/71/169806371.db2.gz	XTCOHLCZUOTOSU-QWWZWVQMSA-N	-2	0	282.136	2.293	40	0		CEABRL
O=C([O-])[C@H](c1ccccc1)[P@](=O)([O-])c1ccccc1	ZINC000001717465	361219579	/nfs/dbraw/zinc/21/95/79/361219579.db2.gz	HWYUCJKANQKHDX-ZDUSSCGKSA-N	-2	0	276.228	2.408	40	0		CEABRL
O=C([O-])CCn1cc(C(=O)[O-])c(-c2ccc(Cl)cc2)n1	ZINC000027642655	361657595	/nfs/dbraw/zinc/65/75/95/361657595.db2.gz	VFROCIURGGWENT-UHFFFAOYSA-N	-2	0	294.694	2.376	40	0		CEABRL
O=C([O-])c1cc(=O)n(-c2cccc3ccccc32)[n-]1	ZINC000217701449	304226355	/nfs/dbraw/zinc/22/63/55/304226355.db2.gz	RCKQRJCQRWUFPI-UHFFFAOYSA-N	-2	0	254.245	2.429	40	0		CEABRL
CCc1cc(C(=O)[O-])n(Cc2ccc(C(=O)[O-])o2)c1	ZINC000078405073	177338651	/nfs/dbraw/zinc/33/86/51/177338651.db2.gz	JLWUSDQYTUEZJQ-UHFFFAOYSA-N	-2	0	263.249	2.088	40	0		CEABRL
O=C([O-])c1cccc(Cc2cccc(C(=O)[O-])c2O)c1O	ZINC000006524939	170209928	/nfs/dbraw/zinc/20/99/28/170209928.db2.gz	RWXFMUMBJLQGDZ-UHFFFAOYSA-N	-2	0	288.255	2.085	40	0		CEABRL
Cc1[n-]n2c(ncc(C(=O)[O-])c2=O)c1-c1cc(C)ccc1C	ZINC000038478163	361985268	/nfs/dbraw/zinc/98/52/68/361985268.db2.gz	ACTKUVBGYGPVIP-UHFFFAOYSA-N	-2	0	297.314	2.313	40	0		CEABRL
Cc1[n-]n2c(ncc(C(=O)[O-])c2=O)c1-c1cccc(C)c1	ZINC000038478162	174142141	/nfs/dbraw/zinc/14/21/41/174142141.db2.gz	WEXILXUBPOTFFS-UHFFFAOYSA-N	-2	0	283.287	2.005	40	0		CEABRL
C[C@H](Nc1ccc(Br)cc1C(=O)[O-])C(=O)[O-]	ZINC000001666479	361214571	/nfs/dbraw/zinc/21/45/71/361214571.db2.gz	OFQYULHYBIPDQC-YFKPBYRVSA-N	-2	0	288.097	2.032	40	0		CEABRL
O=C([O-])C1N=c2cc(Br)ccc2=C1[O-]	ZINC000085221915	304216189	/nfs/dbraw/zinc/21/61/89/304216189.db2.gz	WXZZGOSDJBNFCA-UHFFFAOYSA-N	-2	0	256.055	2.334	40	0		CEABRL
O=C([O-])[C@H]1CC(=O)N(c2cc(Cl)c([O-])c(Cl)c2)C1	ZINC000045953701	175388890	/nfs/dbraw/zinc/38/88/90/175388890.db2.gz	NFVLURKCTPQOCK-YFKPBYRVSA-N	-2	0	290.102	2.137	40	0		CEABRL
O=C([O-])C[P@](=O)([O-])CCCCc1ccccc1	ZINC000022001770	171348236	/nfs/dbraw/zinc/34/82/36/171348236.db2.gz	WRXLMKMDSUIHDK-UHFFFAOYSA-N	-2	0	256.238	2.364	40	0	in-vitro	CEABRL
CC(C)CC(=O)Nc1cc(C(=O)[O-])ccc1C(=O)[O-]	ZINC000013391952	361426189	/nfs/dbraw/zinc/42/61/89/361426189.db2.gz	WDSOFLISBJRLBV-UHFFFAOYSA-N	-2	0	265.265	2.068	40	0		CEABRL
O=C([O-])/C=C(/Oc1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000031623714	361715295	/nfs/dbraw/zinc/71/52/95/361715295.db2.gz	WZGPQIYEVPPBAX-XBXARRHUSA-N	-2	0	277.059	2.425	40	0		CEABRL
O=C([O-])C[C@@H](Oc1cccc2ccccc21)C(=O)[O-]	ZINC000145776331	344409516	/nfs/dbraw/zinc/40/95/16/344409516.db2.gz	JOWUJKAANAGDDB-GFCCVEGCSA-N	-2	0	260.245	2.147	40	0		CEABRL
CCCCC/C=C\C[C@@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	ZINC000072319959	176368643	/nfs/dbraw/zinc/36/86/43/176368643.db2.gz	XULHQOQSIFECQQ-UQRGBAIESA-N	-2	0	258.314	2.049	40	0	biogenic,in-vitro	CEABRL
CC(C)c1ccc(C(C(=O)[O-])C(=O)C(=O)[O-])cc1	ZINC000100133049	364539957	/nfs/dbraw/zinc/53/99/57/364539957.db2.gz	WMOQTICHUCHXHX-KHPPLWFESA-N	-2	0	250.250	2.248	40	0	in-vitro	CEABRL
O=C([O-])c1c([O-])cc(=O)oc1-c1ccc(Cl)cc1	ZINC000001705138	304217785	/nfs/dbraw/zinc/21/77/85/304217785.db2.gz	JROQZOMJFOIAMJ-UHFFFAOYSA-N	-2	0	266.636	2.364	40	0		CEABRL
O=C([O-])c1c2ccccc2nc2c1C[C@@H](C(=O)[O-])CC2	ZINC000001753246	304218116	/nfs/dbraw/zinc/21/81/16/304218116.db2.gz	RQQFRUAPFFTNBZ-QMMMGPOBSA-N	-2	0	271.272	2.123	40	0		CEABRL
O=[P@]([O-])(O[P@](=O)([O-])c1ccccc1)c1ccccc1	ZINC000008034715	170315237	/nfs/dbraw/zinc/31/52/37/170315237.db2.gz	MWGSSMAHEZDRQP-UHFFFAOYSA-N	-2	0	298.171	2.025	40	0	in-vitro	CEABRL
C[C@H]([N-]C(=S)SCc1ccccc1)C(=O)[O-]	ZINC000005641232	170123185	/nfs/dbraw/zinc/12/31/85/170123185.db2.gz	FJWWGSRAOWHKDL-QMMMGPOBSA-N	-2	0	255.364	2.267	40	0		CEABRL
CC(=O)C(CCC(=O)[O-])(CCC(=O)[O-])c1ccccc1	ZINC000001600279	277929623	/nfs/dbraw/zinc/92/96/23/277929623.db2.gz	MROIKVYHQDLFGM-UHFFFAOYSA-N	-2	0	278.304	2.243	40	0		CEABRL
O=C([O-])CSC(SCC(=O)[O-])c1ccc(F)cc1	ZINC000001591215	304071738	/nfs/dbraw/zinc/07/17/38/304071738.db2.gz	ACJZHQQGZIXXIK-UHFFFAOYSA-N	-2	0	290.337	2.460	40	0		CEABRL
Cc1ccc(CS[C@@H](CC(=O)[O-])C(=O)[O-])c(C)c1	ZINC000016284743	361485583	/nfs/dbraw/zinc/48/55/83/361485583.db2.gz	HCBZUETZZDYTQT-NSHDSACASA-N	-2	0	268.334	2.465	40	0		CEABRL
O=C([O-])c1c(Cl)nc2c(c1C(=O)[O-])CCCC2	ZINC000085409237	304217091	/nfs/dbraw/zinc/21/70/91/304217091.db2.gz	PJUSAMNCFLIADO-UHFFFAOYSA-N	-2	0	255.657	2.010	40	0		CEABRL