smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1C[C@H](C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)[C@H](C)O1	ZINC000686352075	976108133	/nfs/dbraw/zinc/10/81/33/976108133.db2.gz	OCUHQZRWJCKQQI-GJMOJQLCSA-N	-2	0	304.324	0.465	10	0		DCAERL
O=C([O-])Cc1csc(NC(=O)C[C@H]2SC(=O)[N-]C2=O)n1	ZINC000016899483	182062477	/nfs/dbraw/zinc/06/24/77/182062477.db2.gz	FCPYLMVFSSKXPQ-RXMQYKEDSA-N	-2	0	315.332	0.450	10	0		DCAERL
O=C([O-])c1n[n-]c(S(=O)(=O)Nc2c(F)cccc2F)n1	ZINC000504244954	257132637	/nfs/dbraw/zinc/13/26/37/257132637.db2.gz	FJGJRFAHRSOXIE-UHFFFAOYSA-N	-2	0	304.234	0.582	10	0		DCAERL
Cc1ccccc1CCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000110286845	395800990	/nfs/dbraw/zinc/80/09/90/395800990.db2.gz	YXBLEOAESMZDKP-UHFFFAOYSA-N	-2	0	309.347	0.937	10	0		DCAERL
O=C([O-])CCCCN1CCN(C(=O)CCCC(=O)[O-])CC1=O	ZINC000584661156	337378332	/nfs/dbraw/zinc/37/83/32/337378332.db2.gz	LPRQZIBIHZDSNM-UHFFFAOYSA-N	-2	0	314.338	0.167	10	0		DCAERL
O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1	ZINC000006535893	181351419	/nfs/dbraw/zinc/35/14/19/181351419.db2.gz	VIYXWQAKZZFIGX-UHFFFAOYSA-N	-2	0	300.698	0.750	10	0		DCAERL
O=C([O-])CS[C@@H]1CC(=O)N(c2ccc(CC(=O)[O-])cc2)C1=O	ZINC000016900261	182063240	/nfs/dbraw/zinc/06/32/40/182063240.db2.gz	DPPVTZOCCURWBB-SNVBAGLBSA-N	-2	0	323.326	0.763	10	0		DCAERL
CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000070160474	396100409	/nfs/dbraw/zinc/10/04/09/396100409.db2.gz	IKYVYMZELJIOAZ-UHFFFAOYSA-N	-2	0	317.319	0.245	10	0		DCAERL
CO[C@@H](C)c1nc(=NC[C@]2(C(=O)[O-])CCCOC2)s[n-]1	ZINC000630463630	397027527	/nfs/dbraw/zinc/02/75/27/397027527.db2.gz	OGLWRMOOCGYLOB-QPUJVOFHSA-N	-2	0	301.368	0.961	10	0		DCAERL
O=C([O-])C[C@H](Nc1ccc(N2C(=O)CCC2=O)cc1)C(=O)[O-]	ZINC000090684931	185309388	/nfs/dbraw/zinc/30/93/88/185309388.db2.gz	LNVLNWFJMOMOMO-JTQLQIEISA-N	-2	0	306.274	0.680	10	0		DCAERL
Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1S(=O)(=O)[O-]	ZINC000002574214	395681655	/nfs/dbraw/zinc/68/16/55/395681655.db2.gz	QEFPDISKVNULGA-UHFFFAOYSA-N	-2	0	303.317	0.915	10	0		DCAERL
Cc1ncc(S(=O)(=O)N[C@@H](C(=O)[O-])c2cnn(C)c2)s1	ZINC000230095265	395877880	/nfs/dbraw/zinc/87/78/80/395877880.db2.gz	BGYIPLZTOKOIGJ-SECBINFHSA-N	-2	0	316.364	0.289	10	0		DCAERL
C[C@@H]1C[C@@H](C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)[C@@H](C)O1	ZINC000686352076	976108095	/nfs/dbraw/zinc/10/80/95/976108095.db2.gz	OCUHQZRWJCKQQI-PRJMDXOYSA-N	-2	0	304.324	0.465	10	0		DCAERL
C[C@@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@H]1OP(=O)([O-])[O-]	ZINC000003870692	181050426	/nfs/dbraw/zinc/05/04/26/181050426.db2.gz	NFGZMOICZSFFLB-RRKCRQDMSA-N	-2	0	315.226	0.194	10	0		DCAERL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000256046872	396033611	/nfs/dbraw/zinc/03/36/11/396033611.db2.gz	IOWDEFWKYJJREU-WRWGMCAJSA-N	-2	0	317.297	0.593	10	0		DCAERL
Cn1[n-]c(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1=O	ZINC000901558962	663351191	/nfs/dbraw/zinc/35/11/91/663351191.db2.gz	GLQNPIVHCDBWDG-PHDIDXHHSA-N	-2	0	307.228	0.461	10	0		DCAERL
O=C(SCCS(=O)(=O)[O-])SCCS(=O)(=O)[O-]	ZINC000077285275	191685583	/nfs/dbraw/zinc/68/55/83/191685583.db2.gz	ZONAJVVPLXVSBW-UHFFFAOYSA-N	-2	0	310.396	0.348	10	0	in-vitro	DCAERL
CN(CC(F)(F)F)C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-]	ZINC000234251475	545949858	/nfs/dbraw/zinc/94/98/58/545949858.db2.gz	IHAKBXHJHNQMDJ-ZCFIWIBFSA-N	-2	0	300.233	0.898	10	0		DCAERL
C/C(=C/C=C\[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000013515297	560103041	/nfs/dbraw/zinc/10/30/41/560103041.db2.gz	VZFRNCSOCOPNDB-PQKHEMERSA-N	-2	0	311.334	0.973	10	0	biogenic,in-vivo	DCAERL
O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccccc1Cl	ZINC000110972879	194375316	/nfs/dbraw/zinc/37/53/16/194375316.db2.gz	ZMRUPYHVMJNLIL-UHFFFAOYSA-N	-2	0	300.698	0.750	10	0		DCAERL
C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000033956727	395717686	/nfs/dbraw/zinc/71/76/86/395717686.db2.gz	VZFRNCSOCOPNDB-MTPJXEJLSA-N	-2	0	311.334	0.973	10	0		DCAERL
CC(C)C[C@H](NC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013831248	279186233	/nfs/dbraw/zinc/18/62/33/279186233.db2.gz	BSGWCSGMXAVYRT-SFYZADRCSA-N	-3	0	304.299	0.103	10	0		DCAERL
Cc1cccc(C)c1[C@H](NC(=O)CS(=O)(=O)[O-])C(=O)[O-]	ZINC000095067800	415550151	/nfs/dbraw/zinc/55/01/51/415550151.db2.gz	BDLYCFIOKCTFKL-NSHDSACASA-N	-2	0	301.320	0.433	10	0		DCAERL
CS(=O)(=O)c1n[n-]c(NC(=O)c2cc(F)ccc2O)n1	ZINC000436925791	416575251	/nfs/dbraw/zinc/57/52/51/416575251.db2.gz	JRVCXUGKQIUUMZ-UHFFFAOYSA-N	-2	0	300.271	0.305	10	0		DCAERL
O=C([O-])c1ccc(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])nc1	ZINC000095362761	304246456	/nfs/dbraw/zinc/24/64/56/304246456.db2.gz	STKNLVCUENBQMD-JTQLQIEISA-N	-2	0	319.317	0.340	10	0		DCAERL
COC(=O)CCS(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1OC	ZINC000111309653	395806934	/nfs/dbraw/zinc/80/69/34/395806934.db2.gz	SMWINEYSVKAUEF-UHFFFAOYSA-N	-2	0	317.319	0.698	10	0		DCAERL
O=C([O-])C[C@@H](NC(=O)c1ccccc1OC(F)F)C(=O)[O-]	ZINC000005770964	181282083	/nfs/dbraw/zinc/28/20/83/181282083.db2.gz	ARQPOBBYGQLJFY-SSDOTTSWSA-N	-2	0	303.217	0.946	10	0		DCAERL
C[C@@H]1C[C@H](C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)[C@@H](C)O1	ZINC000686352073	976108166	/nfs/dbraw/zinc/10/81/66/976108166.db2.gz	OCUHQZRWJCKQQI-BWZBUEFSSA-N	-2	0	304.324	0.465	10	0		DCAERL
O=C([O-])CC[C@H](CC(=O)C[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013529731	395688570	/nfs/dbraw/zinc/68/85/70/395688570.db2.gz	SWLXVHJNQLQVLL-OCAPTIKFSA-N	-4	0	318.278	0.467	10	0		DCAERL
NNc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	ZINC000001625686	395680939	/nfs/dbraw/zinc/68/09/39/395680939.db2.gz	XDAMHGXVHPMVJU-UHFFFAOYSA-N	-2	0	318.332	0.619	10	0		DCAERL
CS(=O)(=O)c1nc(NC(=O)c2c([O-])cccc2F)n[n-]1	ZINC000436610837	416566417	/nfs/dbraw/zinc/56/64/17/416566417.db2.gz	VJXGOAODQYWZLW-UHFFFAOYSA-N	-2	0	300.271	0.305	10	0		DCAERL
NC(=O)CC[C@@H](NC(=O)c1ccc([O-])c(Cl)c1)C(=O)[O-]	ZINC000019997027	182175393	/nfs/dbraw/zinc/17/53/93/182175393.db2.gz	IGYLPSBECXRMEB-MRVPVSSYSA-N	-2	0	300.698	0.494	10	0		DCAERL
CCc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])s1	ZINC000110969626	194375693	/nfs/dbraw/zinc/37/56/93/194375693.db2.gz	YIIYVKWFIQTEMX-UHFFFAOYSA-N	-2	0	307.349	0.470	10	0		DCAERL
CCOCCS(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000063153706	184274147	/nfs/dbraw/zinc/27/41/47/184274147.db2.gz	IXYGEYLCCIIMQP-UHFFFAOYSA-N	-2	0	317.319	0.861	10	0		DCAERL
O=C([O-])CNC(=O)c1c2nncn2cc(-c2ccccc2)c1[O-]	ZINC000116305741	395843327	/nfs/dbraw/zinc/84/33/27/395843327.db2.gz	XIFMLUJTAXUZRU-UHFFFAOYSA-N	-2	0	312.285	0.916	10	0		DCAERL
CN(C1CCCCC1)S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000037591965	545645739	/nfs/dbraw/zinc/64/57/39/545645739.db2.gz	YZQNGALRKMMNQI-SNVBAGLBSA-N	-2	0	322.383	0.403	10	0		DCAERL
CC(C)[C@@]1(C)NC(c2ncc(C(=O)[O-])cc2C(=O)[O-])=NC1=O	ZINC000503910024	257152318	/nfs/dbraw/zinc/15/23/18/257152318.db2.gz	ZRPVTLGVORAGCY-CQSZACIVSA-N	-2	0	305.290	0.769	10	0		DCAERL
CC(C)(C)C(=O)O[C@@](C(=O)[O-])(C(=O)C(C)(C)C)[C@H](O)C(=O)[O-]	ZINC000071619311	278294887	/nfs/dbraw/zinc/29/48/87/278294887.db2.gz	UDGPZQQHDMXCHE-NXSYQRQQSA-N	-2	0	318.322	0.460	10	0		DCAERL
O=C([O-])CS[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000016899529	182062371	/nfs/dbraw/zinc/06/23/71/182062371.db2.gz	VWLQWDUNBBGHMG-SECBINFHSA-N	-2	0	309.299	0.835	10	0		DCAERL
O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000256045644	396033596	/nfs/dbraw/zinc/03/35/96/396033596.db2.gz	AGMISXABEKBEAJ-WRWGMCAJSA-N	-2	0	317.297	0.988	10	0		DCAERL
O=C([O-])CCNC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])O	ZINC000013734457	395689038	/nfs/dbraw/zinc/68/90/38/395689038.db2.gz	IZIVKIRABKNNOP-LLVKDONJSA-N	-2	0	315.262	0.614	10	0		DCAERL
O=C([O-])COc1cnc([N-]S(=O)(=O)c2ccccc2)nc1	ZINC000031554223	395707052	/nfs/dbraw/zinc/70/70/52/395707052.db2.gz	BTILBKWIQVVJGT-UHFFFAOYSA-N	-2	0	309.303	0.741	10	0		DCAERL
CC(C)(C)C[C@H](O)CNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000226058953	395865216	/nfs/dbraw/zinc/86/52/16/395865216.db2.gz	HNNVXGRTQUWFJA-ZETCQYMHSA-N	-2	0	305.356	0.183	10	0		DCAERL
O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1cccc(Cl)c1	ZINC000110973332	194377044	/nfs/dbraw/zinc/37/70/44/194377044.db2.gz	ZOXFYIPLNFGUAI-UHFFFAOYSA-N	-2	0	300.698	0.750	10	0		DCAERL
O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	ZINC000005844118	181288132	/nfs/dbraw/zinc/28/81/32/181288132.db2.gz	XSULSEYNDUGHLM-UHFFFAOYSA-N	-2	0	305.289	0.434	10	0		DCAERL
O=C([O-])Cc1csc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)n1	ZINC000016899482	182062198	/nfs/dbraw/zinc/06/21/98/182062198.db2.gz	FCPYLMVFSSKXPQ-YFKPBYRVSA-N	-2	0	315.332	0.450	10	0		DCAERL
Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N(C)[C@@H](C)C(=O)[O-])c1	ZINC000262892189	396189961	/nfs/dbraw/zinc/18/99/61/396189961.db2.gz	NXEWPPFLWKKHQU-VIFPVBQESA-N	-2	0	314.363	0.912	10	0		DCAERL
CC(C)[C@]1(C)NC(c2ncc(C(=O)[O-])cc2C(=O)[O-])=NC1=O	ZINC000503910022	257152347	/nfs/dbraw/zinc/15/23/47/257152347.db2.gz	ZRPVTLGVORAGCY-AWEZNQCLSA-N	-2	0	305.290	0.769	10	0		DCAERL
CN(CCCN(C)C(=O)CCC(=O)[O-])C(=O)CCC(=O)[O-]	ZINC000584600762	337370802	/nfs/dbraw/zinc/37/08/02/337370802.db2.gz	QSOGHNQMLQIXGV-UHFFFAOYSA-N	-2	0	302.327	0.023	10	0		DCAERL
Cc1[nH]nc(S(=O)(=O)N[C@H](CO)CC(C)C)c1C(=O)[O-]	ZINC000688830007	976194373	/nfs/dbraw/zinc/19/43/73/976194373.db2.gz	DJWUFZGOWFNSSC-QMMMGPOBSA-N	-2	0	305.356	0.102	10	0		DCAERL
O=C([O-])Cc1ccc(NC(=O)C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000016899479	182062490	/nfs/dbraw/zinc/06/24/90/182062490.db2.gz	UEVCHSVVKQLRKA-SECBINFHSA-N	-2	0	308.315	0.994	10	0		DCAERL
O=C([O-])c1cc([N-]S(=O)(=O)c2c[nH]cn2)cc(C(=O)[O-])c1	ZINC000070415547	396101481	/nfs/dbraw/zinc/10/14/81/396101481.db2.gz	ZEAFIPCOQLIIIA-UHFFFAOYSA-N	-3	0	311.275	0.607	10	0		DCAERL
Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cn(C)nn1	ZINC000579055318	397519039	/nfs/dbraw/zinc/51/90/39/397519039.db2.gz	KNUZBPLEDVTTTC-UHFFFAOYSA-N	-2	0	302.337	0.684	10	0		DCAERL
C[C@H]1CCCN1S(=O)(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-]	ZINC000562409077	288573096	/nfs/dbraw/zinc/57/30/96/288573096.db2.gz	PPEOGXPUBKAFQA-DTWKUNHWSA-N	-2	0	308.356	0.013	10	0		DCAERL
O=C(Nc1snnc1C(=O)[O-])Nc1snnc1C(=O)[O-]	ZINC000008694242	304022895	/nfs/dbraw/zinc/02/28/95/304022895.db2.gz	LZGOMDYCURBEHX-UHFFFAOYSA-N	-2	0	316.280	0.430	10	0		DCAERL
O=C([O-])c1nn(-c2ccc(Br)cc2)c(=O)[n-]c1=O	ZINC000005531032	304284457	/nfs/dbraw/zinc/28/44/57/304284457.db2.gz	DQWNVGMZGZVEIX-UHFFFAOYSA-N	-2	0	312.079	0.382	10	0		DCAERL
O=C([O-])c1nn(-c2cccc(Br)c2)c(=O)[n-]c1=O	ZINC000095884003	415562329	/nfs/dbraw/zinc/56/23/29/415562329.db2.gz	ZFGFEXSCGRWCRH-UHFFFAOYSA-N	-2	0	312.079	0.382	10	0		DCAERL
CC(C)C[C@@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013831246	278998951	/nfs/dbraw/zinc/99/89/51/278998951.db2.gz	BSGWCSGMXAVYRT-JGVFFNPUSA-N	-3	0	304.299	0.103	10	0		DCAERL
CN(C1CCCCC1)S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000037591964	337365592	/nfs/dbraw/zinc/36/55/92/337365592.db2.gz	YZQNGALRKMMNQI-JTQLQIEISA-N	-2	0	322.383	0.403	10	0		DCAERL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)CCCC(F)(F)F	ZINC000214893368	304065929	/nfs/dbraw/zinc/06/59/29/304065929.db2.gz	IHLXBCWCNMKFMD-UHFFFAOYSA-N	-2	0	307.246	0.130	10	0		DCAERL
CN(C1CCCCC1)S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000166501081	291249104	/nfs/dbraw/zinc/24/91/04/291249104.db2.gz	YKJQUFGMINZZGC-SECBINFHSA-N	-2	0	308.356	0.013	10	0		DCAERL
O=C([O-])c1cc(S(=O)(=O)[N-]c2nncs2)ccc1O	ZINC000021503290	182275817	/nfs/dbraw/zinc/27/58/17/182275817.db2.gz	FOMPMZNBMLVOQA-UHFFFAOYSA-N	-2	0	301.305	0.743	10	0		DCAERL
O=C([O-])c1cc(NC(=O)C2=NCCCCN2)cc(C(=O)[O-])c1	ZINC000256031089	396033633	/nfs/dbraw/zinc/03/36/33/396033633.db2.gz	ZALPUDSDSWUMFZ-UHFFFAOYSA-N	-2	0	305.290	0.803	10	0		DCAERL
O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000256045643	396033686	/nfs/dbraw/zinc/03/36/86/396033686.db2.gz	AGMISXABEKBEAJ-IWDIQUIJSA-N	-2	0	317.297	0.988	10	0		DCAERL
C[C@H](C(=O)[O-])N(C)C(=O)C1=NN(c2ccccc2)[C@H](C(=O)[O-])C1	ZINC000262827623	526177576	/nfs/dbraw/zinc/17/75/76/526177576.db2.gz	QREBPOYYVUYILI-SKDRFNHKSA-N	-2	0	319.317	0.637	10	0		DCAERL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1F	ZINC000070160475	396100555	/nfs/dbraw/zinc/10/05/55/396100555.db2.gz	WDMJHIYLCDIFKX-UHFFFAOYSA-N	-2	0	309.246	0.125	10	0		DCAERL
Cn1cnc(S(=O)(=O)[N-]c2ccc(Cc3nn[nH]n3)cc2)c1	ZINC000360618361	416400075	/nfs/dbraw/zinc/40/00/75/416400075.db2.gz	IVEUGEWOSZMTDR-UHFFFAOYSA-N	-2	0	319.350	0.325	10	0		DCAERL
Cc1cc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)s1	ZINC000110969844	194375423	/nfs/dbraw/zinc/37/54/23/194375423.db2.gz	OLIDTEUTOPBRLO-UHFFFAOYSA-N	-2	0	307.349	0.525	10	0		DCAERL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c12	ZINC000141072579	395957518	/nfs/dbraw/zinc/95/75/18/395957518.db2.gz	BRSYMBVQGUKXPE-UHFFFAOYSA-N	-2	0	318.332	0.498	10	0		DCAERL
CC1(C)CC[C@@H](C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)O1	ZINC000691908935	976389642	/nfs/dbraw/zinc/38/96/42/976389642.db2.gz	JMKBXOXIVCPEOM-ZETCQYMHSA-N	-2	0	304.324	0.609	10	0		DCAERL
O=C([O-])C1([N-]S(=O)(=O)c2c(F)cccc2F)CCOCC1	ZINC000131790899	304033603	/nfs/dbraw/zinc/03/36/03/304033603.db2.gz	CBNYSTVVANEHQE-UHFFFAOYSA-N	-2	0	321.301	0.877	10	0		DCAERL
CS(=O)(=O)c1nc(NC(=O)c2ccc([O-])c(Cl)c2)n[n-]1	ZINC000436623368	416566381	/nfs/dbraw/zinc/56/63/81/416566381.db2.gz	IESPSKHENWZMAE-UHFFFAOYSA-N	-2	0	316.726	0.820	10	0		DCAERL
O=C([O-])CSc1nc2c([nH]1)n(-c1ccccc1)c(=O)[nH]c2=O	ZINC000616582085	417080991	/nfs/dbraw/zinc/08/09/91/417080991.db2.gz	RVTOHJCYAQIXOL-UHFFFAOYSA-N	-3	0	318.314	0.991	10	0		DCAERL
O=C([O-])Cc1ccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000016899478	182062194	/nfs/dbraw/zinc/06/21/94/182062194.db2.gz	UEVCHSVVKQLRKA-VIFPVBQESA-N	-2	0	308.315	0.994	10	0		DCAERL
O=C([O-])CS[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000016899505	182062395	/nfs/dbraw/zinc/06/23/95/182062395.db2.gz	OEASIFWTKVNWBH-VIFPVBQESA-N	-2	0	309.299	0.835	10	0		DCAERL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000256049426	396033689	/nfs/dbraw/zinc/03/36/89/396033689.db2.gz	ZURSBJVRPAHNOF-LMLFDSFASA-N	-2	0	309.318	0.726	10	0		DCAERL
CS(=O)(=O)c1nc(NC(=O)c2ccc(F)cc2[O-])n[n-]1	ZINC000441809974	416681345	/nfs/dbraw/zinc/68/13/45/416681345.db2.gz	AIYJQOBZGZUSDH-UHFFFAOYSA-N	-2	0	300.271	0.305	10	0		DCAERL
O=C([O-])CS[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000100855638	193805420	/nfs/dbraw/zinc/80/54/20/193805420.db2.gz	VWLQWDUNBBGHMG-VIFPVBQESA-N	-2	0	309.299	0.835	10	0		DCAERL
Cc1nc(-c2cn[nH]n2)[n-]c(=O)c1I	ZINC000127373289	395915098	/nfs/dbraw/zinc/91/50/98/395915098.db2.gz	KEAFRQVAYMCIRN-UHFFFAOYSA-N	-2	0	303.063	0.468	10	0		DCAERL
CC(C)(C)C[C@@H](O)CNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000226058940	395865127	/nfs/dbraw/zinc/86/51/27/395865127.db2.gz	HNNVXGRTQUWFJA-SSDOTTSWSA-N	-2	0	305.356	0.183	10	0		DCAERL
O=C([O-])c1cc(S(=O)(=O)[N-][C@H]2C[C@@H]3[C@H](C2)C3(F)F)on1	ZINC000693408991	976621722	/nfs/dbraw/zinc/62/17/22/976621722.db2.gz	KNGAIOXYEGIMBA-FPFOFBBKSA-N	-2	0	308.262	0.695	10	0		DCAERL
C[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1OP(=O)([O-])[O-]	ZINC000003870693	181051079	/nfs/dbraw/zinc/05/10/79/181051079.db2.gz	NFGZMOICZSFFLB-DSYKOEDSSA-N	-2	0	315.226	0.194	10	0	in-vivo	DCAERL
Cc1ncc(S(=O)(=O)N[C@H](C(=O)[O-])c2cnn(C)c2)s1	ZINC000230095267	395878207	/nfs/dbraw/zinc/87/82/07/395878207.db2.gz	BGYIPLZTOKOIGJ-VIFPVBQESA-N	-2	0	316.364	0.289	10	0		DCAERL
Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N(C)[C@H](C)C(=O)[O-])c1	ZINC000262892188	301647234	/nfs/dbraw/zinc/64/72/34/301647234.db2.gz	NXEWPPFLWKKHQU-SECBINFHSA-N	-2	0	314.363	0.912	10	0		DCAERL
O=C([O-])CC[C@@H](CC(=O)C[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013529728	395688581	/nfs/dbraw/zinc/68/85/81/395688581.db2.gz	SWLXVHJNQLQVLL-YUMQZZPRSA-N	-4	0	318.278	0.467	10	0		DCAERL
CO[C@H](C)Cc1nc([O-])c(I)c(=O)[n-]1	ZINC000127849037	395916974	/nfs/dbraw/zinc/91/69/74/395916974.db2.gz	XOQSKJHBHGSALF-SCSAIBSYSA-N	-2	0	310.091	0.658	10	0		DCAERL
COc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)nn1C	ZINC000380055188	417085612	/nfs/dbraw/zinc/08/56/12/417085612.db2.gz	SPJLJBBQSBOOHT-UHFFFAOYSA-N	-2	0	317.348	0.989	10	0		DCAERL
C[C@@H]1CCCN1S(=O)(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-]	ZINC000562409078	396662222	/nfs/dbraw/zinc/66/22/22/396662222.db2.gz	PPEOGXPUBKAFQA-RKDXNWHRSA-N	-2	0	308.356	0.013	10	0		DCAERL
CC(=O)c1ccc([O-])c(NC(=O)c2cnc([O-])n(C)c2=O)c1	ZINC000436683690	416566948	/nfs/dbraw/zinc/56/69/48/416566948.db2.gz	ZWSTWNGYQWSWJC-UHFFFAOYSA-N	-2	0	303.274	0.646	10	0		DCAERL
Cc1c(N)cc(S(=O)(=O)[O-])cc1N1C[C@H](C(=O)[O-])CC1=O	ZINC000090685728	185309679	/nfs/dbraw/zinc/30/96/79/185309679.db2.gz	XVSFIUPGWXGHPP-SSDOTTSWSA-N	-2	0	314.319	0.261	10	0		DCAERL
COCCS(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000042808574	183311605	/nfs/dbraw/zinc/31/16/05/183311605.db2.gz	RWMFGIRWPAOPJF-UHFFFAOYSA-N	-2	0	303.292	0.471	10	0		DCAERL
O=C([O-])Cn1c2ccccc2c2cnn(CC(=O)[O-])c(=O)c21	ZINC000032916867	395714706	/nfs/dbraw/zinc/71/47/06/395714706.db2.gz	GMTRDKUFFPWTIN-UHFFFAOYSA-N	-2	0	301.258	0.520	10	0		DCAERL
O=C([O-])C[C@H](NC(=O)C[C@H]1C(=O)Nc2ccccc21)C(=O)[O-]	ZINC000039004300	183013620	/nfs/dbraw/zinc/01/36/20/183013620.db2.gz	SDOOMIWSQMGJCL-SCZZXKLOSA-N	-2	0	306.274	0.157	10	0	in-vitro	DCAERL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000256049156	396033627	/nfs/dbraw/zinc/03/36/27/396033627.db2.gz	YMJWUQKWXNQGHM-LMLFDSFASA-N	-2	0	303.270	0.598	10	0		DCAERL
O=C([O-])CC[C@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)[O-]	ZINC000103511961	668121649	/nfs/dbraw/zinc/12/16/49/668121649.db2.gz	YOYHLEMUERJTCR-IQQGHNRFSA-N	-2	0	313.331	0.895	10	0		DCAERL
O=C([O-])CC[C@H](CC(=O)C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013529725	395688554	/nfs/dbraw/zinc/68/85/54/395688554.db2.gz	SWLXVHJNQLQVLL-HTQZYQBOSA-N	-4	0	318.278	0.467	10	0		DCAERL
O=C([O-])CC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)[O-]	ZINC000037385778	671681642	/nfs/dbraw/zinc/68/16/42/671681642.db2.gz	YOYHLEMUERJTCR-FBOQAHMBSA-N	-2	0	313.331	0.895	10	0		DCAERL
O=C([O-])CC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)[O-]	ZINC000037385779	671681730	/nfs/dbraw/zinc/68/17/30/671681730.db2.gz	YOYHLEMUERJTCR-ANYFNZRUSA-N	-2	0	313.331	0.895	10	0		DCAERL
COc1cc(/C=C/C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc1O	ZINC000013373492	181847039	/nfs/dbraw/zinc/84/70/39/181847039.db2.gz	SLAOOTKASUKZIE-SGRBOOSSSA-N	-2	0	309.274	0.458	10	0	endogenous,in-man	DCAERL
Cc1nc(C[N-]S(=O)(=O)c2scnc2C(=O)[O-])no1	ZINC000231787908	395885329	/nfs/dbraw/zinc/88/53/29/395885329.db2.gz	GEYIKQHLKGDBLB-UHFFFAOYSA-N	-2	0	304.309	0.011	10	0		DCAERL
COc1cc(CC(CC(=O)[O-])(C(=O)[O-])C(=O)[O-])cc(OC)c1	ZINC000247914250	395979397	/nfs/dbraw/zinc/97/93/97/395979397.db2.gz	LMXVPFHJFZFZEJ-UHFFFAOYSA-N	-3	0	312.274	0.877	10	0		DCAERL
CO[C@H](C)c1nc(=NC[C@]2(C(=O)[O-])CCCOC2)s[n-]1	ZINC000630463628	397027065	/nfs/dbraw/zinc/02/70/65/397027065.db2.gz	OGLWRMOOCGYLOB-PRHODGIISA-N	-2	0	301.368	0.961	10	0		DCAERL
Cc1cccc(C)c1[C@@H](NC(=O)CS(=O)(=O)[O-])C(=O)[O-]	ZINC000095067801	415550110	/nfs/dbraw/zinc/55/01/10/415550110.db2.gz	BDLYCFIOKCTFKL-LLVKDONJSA-N	-2	0	301.320	0.433	10	0		DCAERL
O=C([O-])CSCC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262695516	304072145	/nfs/dbraw/zinc/07/21/45/304072145.db2.gz	BBUYMHCRDHJDMT-PHDIDXHHSA-N	-2	0	315.269	0.526	10	0		DCAERL
O=C([O-])COc1cccc(OCC(=O)[O-])c1OCC(=O)[O-]	ZINC000034580341	395718164	/nfs/dbraw/zinc/71/81/64/395718164.db2.gz	MVXYTRNPKSARHR-UHFFFAOYSA-N	-3	0	300.219	0.077	10	0		DCAERL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000256049155	396033516	/nfs/dbraw/zinc/03/35/16/396033516.db2.gz	YMJWUQKWXNQGHM-CKIJPRSSSA-N	-2	0	303.270	0.598	10	0		DCAERL
Cn1ccc(S(=O)(=O)[N-]c2ccc(Cc3nn[nH]n3)cc2)n1	ZINC000360617069	416399687	/nfs/dbraw/zinc/39/96/87/416399687.db2.gz	DQPAVOVCVXUDDU-UHFFFAOYSA-N	-2	0	319.350	0.325	10	0		DCAERL
Cc1c(N)cc(S(=O)(=O)[O-])cc1N1C[C@@H](C(=O)[O-])CC1=O	ZINC000090685729	185309499	/nfs/dbraw/zinc/30/94/99/185309499.db2.gz	XVSFIUPGWXGHPP-ZETCQYMHSA-N	-2	0	314.319	0.261	10	0		DCAERL
CN(CCN(C)C(=O)CCCC(=O)[O-])C(=O)CCCC(=O)[O-]	ZINC000584652296	337381131	/nfs/dbraw/zinc/38/11/31/337381131.db2.gz	YHIUNRLPNWRMRX-UHFFFAOYSA-N	-2	0	316.354	0.413	10	0		DCAERL
CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013520411	181858241	/nfs/dbraw/zinc/85/82/41/181858241.db2.gz	MGJNINDWRXYHBA-NSHDSACASA-N	-2	0	308.290	0.693	10	0		DCAERL
Cn1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)nn1	ZINC000359563589	271126178	/nfs/dbraw/zinc/12/61/78/271126178.db2.gz	SDOSFOJJPRSOCB-UHFFFAOYSA-N	-2	0	316.726	0.968	10	0		DCAERL
CCN(CC)S(=O)(=O)c1cc(C(=O)[O-])n(CC(=O)[O-])c1	ZINC000675080099	547658839	/nfs/dbraw/zinc/65/88/39/547658839.db2.gz	LVYRQLPLEYWLMT-UHFFFAOYSA-N	-2	0	304.324	0.301	10	0		DCAERL
NC(=O)CC[C@H](NC(=O)c1ccc([O-])c(Cl)c1)C(=O)[O-]	ZINC000019997030	182175464	/nfs/dbraw/zinc/17/54/64/182175464.db2.gz	IGYLPSBECXRMEB-QMMMGPOBSA-N	-2	0	300.698	0.494	10	0		DCAERL
CO[C@@H](C)c1nc(=NC[C@@]2(C(=O)[O-])CCCOC2)s[n-]1	ZINC000630463632	397027025	/nfs/dbraw/zinc/02/70/25/397027025.db2.gz	OGLWRMOOCGYLOB-UFBFGSQYSA-N	-2	0	301.368	0.961	10	0		DCAERL
Nc1c2cccnc2c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	ZINC000039140370	183014847	/nfs/dbraw/zinc/01/48/47/183014847.db2.gz	IGJYTBQWFSFJEH-UHFFFAOYSA-N	-2	0	304.305	0.310	10	0		DCAERL
O=C([O-])c1ccc(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])nc1	ZINC000095362762	304246481	/nfs/dbraw/zinc/24/64/81/304246481.db2.gz	STKNLVCUENBQMD-SNVBAGLBSA-N	-2	0	319.317	0.340	10	0		DCAERL
CS(=O)(=O)c1nc(NC(=O)c2ccc(Cl)cc2[O-])n[n-]1	ZINC000436624389	416565551	/nfs/dbraw/zinc/56/55/51/416565551.db2.gz	LGMSRKFPZLAJPJ-UHFFFAOYSA-N	-2	0	316.726	0.820	10	0		DCAERL
C[C@@H]1C[C@@H](C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)[C@H](C)O1	ZINC000686352074	976108576	/nfs/dbraw/zinc/10/85/76/976108576.db2.gz	OCUHQZRWJCKQQI-CSMHCCOUSA-N	-2	0	304.324	0.465	10	0		DCAERL
O=C([O-])CCNC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])O	ZINC000013734454	395688939	/nfs/dbraw/zinc/68/89/39/395688939.db2.gz	IZIVKIRABKNNOP-NSHDSACASA-N	-2	0	315.262	0.614	10	0		DCAERL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1c(F)cc(F)cc1F)C(=O)[O-]	ZINC000037908939	395730023	/nfs/dbraw/zinc/73/00/23/395730023.db2.gz	CMZUTZKBJUNUMA-SPGJFGJESA-N	-2	0	313.253	0.216	10	0		DCAERL
NNc1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-]	ZINC000113192479	395828806	/nfs/dbraw/zinc/82/88/06/395828806.db2.gz	KBNCLJAVXIMTHE-UHFFFAOYSA-N	-2	0	318.332	0.619	10	0		DCAERL
Cc1nc(C)c(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])s1	ZINC000380343741	333192473	/nfs/dbraw/zinc/19/24/73/333192473.db2.gz	WHQOETCNQYJUIA-UHFFFAOYSA-N	-2	0	316.364	0.660	10	0		DCAERL
Cc1cc(NC(=O)C(=O)[O-])c(Cl)c(NC(=O)C(=O)[O-])c1	ZINC000039333576	183017058	/nfs/dbraw/zinc/01/70/58/183017058.db2.gz	XDMTXGXUFPOQNK-UHFFFAOYSA-N	-2	0	300.654	0.695	10	0		DCAERL
C[C@@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1OP(=O)([O-])[O-]	ZINC000003870694	181050889	/nfs/dbraw/zinc/05/08/89/181050889.db2.gz	NFGZMOICZSFFLB-LYFYHCNISA-N	-2	0	315.226	0.194	10	0		DCAERL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]12	ZINC000256049425	396033692	/nfs/dbraw/zinc/03/36/92/396033692.db2.gz	ZURSBJVRPAHNOF-CKIJPRSSSA-N	-2	0	309.318	0.726	10	0		DCAERL
Cn1ncc([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])c1Cl	ZINC000694136579	976667955	/nfs/dbraw/zinc/66/79/55/976667955.db2.gz	PYPXSELKHZSWJX-UHFFFAOYSA-N	-2	0	305.703	0.296	10	0		DCAERL
O=C([O-])c1cc(NS(=O)(=O)N2CCCC2)cc(C(=O)[O-])c1	ZINC000037591842	337365617	/nfs/dbraw/zinc/36/56/17/337365617.db2.gz	NZUNOQVCHXCCLM-UHFFFAOYSA-N	-2	0	314.319	0.836	10	0		DCAERL
CC1(C)CC[C@H](C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)O1	ZINC000691908930	976389923	/nfs/dbraw/zinc/38/99/23/976389923.db2.gz	JMKBXOXIVCPEOM-SSDOTTSWSA-N	-2	0	304.324	0.609	10	0		DCAERL
O=C([O-])C[C@H](NC(=O)C[C@@H]1C(=O)Nc2ccccc21)C(=O)[O-]	ZINC000100195774	193796052	/nfs/dbraw/zinc/79/60/52/193796052.db2.gz	SDOOMIWSQMGJCL-WPRPVWTQSA-N	-2	0	306.274	0.157	10	0	in-vitro	DCAERL
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)([O-])[O-])O1	ZINC000001610956	395681037	/nfs/dbraw/zinc/68/10/37/395681037.db2.gz	PUSXDQXVJDGIBK-NKWVEPMBSA-N	-2	0	315.226	0.195	10	0	in-vitro	DCAERL
O=C([O-])CCC[C@@H](C(=O)[O-])N1C(=O)C(Cl)=C(Cl)C1=O	ZINC000006021256	395682840	/nfs/dbraw/zinc/68/28/40/395682840.db2.gz	IMPUZFKZBSXSNT-BYPYZUCNSA-N	-2	0	310.089	0.753	10	0		DCAERL
O=C([O-])CCC[C@H](C(=O)[O-])N1C(=O)C(Cl)=C(Cl)C1=O	ZINC000006021258	395682842	/nfs/dbraw/zinc/68/28/42/395682842.db2.gz	IMPUZFKZBSXSNT-SCSAIBSYSA-N	-2	0	310.089	0.753	10	0		DCAERL
Nc1cc(S(=O)(=O)[O-])cc2c(N)cc(S(=O)(=O)[O-])cc12	ZINC000141053267	395957792	/nfs/dbraw/zinc/95/77/92/395957792.db2.gz	HWFMYPFQBBWVPN-UHFFFAOYSA-N	-2	0	318.332	0.498	10	0		DCAERL
Cn1ncc([N-]S(=O)(=O)c2c(Cl)cnn2C)c1C(=O)[O-]	ZINC000575927992	417563722	/nfs/dbraw/zinc/56/37/22/417563722.db2.gz	AOKCXMYSZMAXBQ-UHFFFAOYSA-N	-2	0	319.730	0.306	10	0		DCAERL
O=C([O-])CC[C@H](NC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000148346727	395968989	/nfs/dbraw/zinc/96/89/89/395968989.db2.gz	VNXDQHIUASNOBK-JTQLQIEISA-N	-2	0	310.262	0.572	10	0		DCAERL
CS(=O)(=O)c1nc(NC(=O)c2cc(F)c([O-])c(F)c2)n[n-]1	ZINC000436531309	416564507	/nfs/dbraw/zinc/56/45/07/416564507.db2.gz	PIAZKWGJYSMDKP-UHFFFAOYSA-N	-2	0	318.261	0.444	10	0		DCAERL
CC(C)N(C)S(=O)(=O)c1cc(C(=O)[O-])n(CC(=O)[O-])c1	ZINC000675080022	547658741	/nfs/dbraw/zinc/65/87/41/547658741.db2.gz	LCYWDZOGVFIWNG-UHFFFAOYSA-N	-2	0	304.324	0.300	10	0		DCAERL
COC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O	ZINC000034466343	395718315	/nfs/dbraw/zinc/71/83/15/395718315.db2.gz	VXTIDIHWMUERNG-NSHDSACASA-N	-2	0	317.234	0.378	10	0		DCAERL
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	ZINC000256046871	396033625	/nfs/dbraw/zinc/03/36/25/396033625.db2.gz	IOWDEFWKYJJREU-IWDIQUIJSA-N	-2	0	317.297	0.593	10	0		DCAERL
CO[C@H](C)c1nc(=NC[C@@]2(C(=O)[O-])CCCOC2)s[n-]1	ZINC000630463626	397026951	/nfs/dbraw/zinc/02/69/51/397026951.db2.gz	OGLWRMOOCGYLOB-PELKAZGASA-N	-2	0	301.368	0.961	10	0		DCAERL
C[C@H](C(=O)[O-])N(C)C(=O)C1=NN(c2ccccc2)[C@@H](C(=O)[O-])C1	ZINC000262827620	396185506	/nfs/dbraw/zinc/18/55/06/396185506.db2.gz	QREBPOYYVUYILI-BXKDBHETSA-N	-2	0	319.317	0.637	10	0		DCAERL
Cc1c(Cl)cccc1S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000110969475	415685621	/nfs/dbraw/zinc/68/56/21/415685621.db2.gz	GPLGSFDRASNKNV-UHFFFAOYSA-N	-2	0	321.738	0.808	10	0		DCAERL
Cc1cc(=O)n(-c2cc(S(=O)(=O)[O-])cc(C(=O)[O-])c2O)[nH]1	ZINC000033349519	301066421	/nfs/dbraw/zinc/06/64/21/301066421.db2.gz	ZBXAIZOEHBHVOA-UHFFFAOYSA-N	-2	0	314.275	0.125	10	0		DCAERL
COCCS(=O)(=O)[N-]c1nnc(SCC(=O)[O-])s1	ZINC000042808809	183311725	/nfs/dbraw/zinc/31/17/25/183311725.db2.gz	IVBLCXLCHCFWNK-UHFFFAOYSA-N	-2	0	313.382	0.103	10	0		DCAERL
O=C([O-])C[C@H](Nc1ncnc2cc(C(=O)[O-])ccc21)C(=O)[O-]	ZINC000001293312	395680756	/nfs/dbraw/zinc/68/07/56/395680756.db2.gz	SUWRKSCBVYPNDX-VIFPVBQESA-N	-3	0	305.246	0.668	10	0		DCAERL
CO[C@@H](C)Cc1nc([O-])c(I)c(=O)[n-]1	ZINC000127848845	395916433	/nfs/dbraw/zinc/91/64/33/395916433.db2.gz	XOQSKJHBHGSALF-BYPYZUCNSA-N	-2	0	310.091	0.658	10	0		DCAERL
Cc1cc(S(=O)(=O)[N-]c2cn(C)nn2)sc1C(=O)[O-]	ZINC000359591627	271127925	/nfs/dbraw/zinc/12/79/25/271127925.db2.gz	JGIYAJIWMDHOIK-UHFFFAOYSA-N	-2	0	302.337	0.684	10	0		DCAERL
CCN(C(C)C)S(=O)(=O)c1cc(C(=O)[O-])n(CC(=O)[O-])c1	ZINC000675080453	547658547	/nfs/dbraw/zinc/65/85/47/547658547.db2.gz	QJSHIFRYYVIKJC-UHFFFAOYSA-N	-2	0	318.351	0.690	10	0		DCAERL
O=C([O-])CCOc1cc(-c2ccncc2)nc(=N[N+](=O)[O-])[n-]1	ZINC000073662738	191339637	/nfs/dbraw/zinc/33/96/37/191339637.db2.gz	ASNICSPLHQYTHD-UHFFFAOYSA-N	-2	0	305.250	0.996	10	0		DCAERL
COCCCS(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000071234857	396111159	/nfs/dbraw/zinc/11/11/59/396111159.db2.gz	UXPVOINVSTVSQG-UHFFFAOYSA-N	-2	0	317.319	0.861	10	0		DCAERL
CCC[C@H](NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[nH]1)C(=O)[O-]	ZINC000262374445	396131700	/nfs/dbraw/zinc/13/17/00/396131700.db2.gz	MRUUOURZWPKNDA-ZETCQYMHSA-N	-2	0	320.305	0.728	10	0		DCAERL
O=C([O-])CCOc1cc(-c2cccnc2)nc(=N[N+](=O)[O-])[n-]1	ZINC000073662740	191339073	/nfs/dbraw/zinc/33/90/73/191339073.db2.gz	MSUWQZAYTIFZNZ-UHFFFAOYSA-N	-2	0	305.250	0.996	10	0		DCAERL
CN(C1CCCCC1)S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000166513091	291248795	/nfs/dbraw/zinc/24/87/95/291248795.db2.gz	YKJQUFGMINZZGC-VIFPVBQESA-N	-2	0	308.356	0.013	10	0		DCAERL
Cn1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2F)nn1	ZINC000359558501	271124781	/nfs/dbraw/zinc/12/47/81/271124781.db2.gz	GAXWIOLOTBIYIA-UHFFFAOYSA-N	-2	0	300.271	0.453	10	0		DCAERL
O=C([O-])c1cc(NS(=O)(=O)NC2CC2)cc(C(=O)[O-])c1	ZINC000159545426	291235275	/nfs/dbraw/zinc/23/52/75/291235275.db2.gz	YIJATHXMPMKNSJ-UHFFFAOYSA-N	-2	0	300.292	0.492	10	0		DCAERL
O=C([O-])C[C@@H](Nc1ncnc2cc(C(=O)[O-])ccc21)C(=O)[O-]	ZINC000001293313	180853559	/nfs/dbraw/zinc/85/35/59/180853559.db2.gz	SUWRKSCBVYPNDX-SECBINFHSA-N	-3	0	305.246	0.668	10	0		DCAERL
O=C([O-])c1cc(OCCCS(=O)(=O)[O-])cc(C(=O)[O-])c1	ZINC000033610891	395717619	/nfs/dbraw/zinc/71/76/19/395717619.db2.gz	UTCFIWKVMIMCFB-UHFFFAOYSA-N	-3	0	304.276	0.740	10	0		DCAERL