smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)OC(=O)[C@H](N)CNC(=O)CCC(=O)[O-]	ZINC000096028504	185067639	/nfs/dbraw/zinc/06/76/39/185067639.db2.gz	DATNIKPIXUSLCP-SSDOTTSWSA-N	-1	0	260.290	-0.364	10	0		CBAERM
COCCN(C(=O)NC(=O)/C=C\C(=O)[O-])C1CC1	ZINC000103314338	185828785	/nfs/dbraw/zinc/82/87/85/185828785.db2.gz	QKKNGTHUGSJASA-PLNGDYQASA-N	-1	0	256.258	-0.026	10	0		CBAERM
CCOCCN(CC)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000104187764	185920326	/nfs/dbraw/zinc/92/03/26/185920326.db2.gz	YRZAWPHUYPSQLQ-QMMMGPOBSA-N	-1	0	275.305	-0.617	10	0		CBAERM
O=C([O-])COCC(=O)NC(=O)NCC1CCOCC1	ZINC000104203633	185929959	/nfs/dbraw/zinc/92/99/59/185929959.db2.gz	HRWCNFFPAPUUTH-UHFFFAOYSA-N	-1	0	274.273	-0.660	10	0		CBAERM
CC(C)[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)NCC(N)=O	ZINC000104279255	185953521	/nfs/dbraw/zinc/95/35/21/185953521.db2.gz	PITRUNOOYRMGAY-XPUUQOCRSA-N	-1	0	275.330	-0.335	10	0		CBAERM
O=C([O-])CCCS(=O)(=O)N[C@H]1CCC(=O)NC1	ZINC000104342040	185975527	/nfs/dbraw/zinc/97/55/27/185975527.db2.gz	BBEKNHNWRKEIPH-ZETCQYMHSA-N	-1	0	264.303	-0.951	10	0		CBAERM
CC[C@@H]1C(=O)NCCN1S(=O)(=O)CCC(=O)[O-]	ZINC000110687072	186312911	/nfs/dbraw/zinc/31/29/11/186312911.db2.gz	CPNLKXTUODGZJS-SSDOTTSWSA-N	-1	0	264.303	-0.999	10	0		CBAERM
CCOC(=O)N(CC(=O)OC)C[P@@](=O)([O-])O	ZINC000003096039	351310979	/nfs/dbraw/zinc/31/09/79/351310979.db2.gz	JRTGVDKQTWRSFU-UHFFFAOYSA-N	-1	0	255.163	-0.247	10	0		CBAERM
Cn1cnc2c1c(=O)n(CCCCC(=O)[O-])c(=O)n2C	ZINC000033903114	351383324	/nfs/dbraw/zinc/38/33/24/351383324.db2.gz	JDMFPLGXRUJOTC-UHFFFAOYSA-N	-1	0	280.284	-0.311	10	0		CBAERM
CCC[C@@H](NC(=O)CCN1C(=O)CCC1=O)C(=O)[O-]	ZINC000036837367	351394166	/nfs/dbraw/zinc/39/41/66/351394166.db2.gz	MRWZLUNQISHLQB-MRVPVSSYSA-N	-1	0	270.285	-0.105	10	0		CBAERM
CCC[C@H](NC(=O)NCCNS(C)(=O)=O)C(=O)[O-]	ZINC000040578755	351416734	/nfs/dbraw/zinc/41/67/34/351416734.db2.gz	KNKGMSUHTGAQHO-ZETCQYMHSA-N	-1	0	281.334	-0.912	10	0		CBAERM
O=C1c2ccccc2S(=O)(=O)N1CS(=O)(=O)[O-]	ZINC000064873855	351586323	/nfs/dbraw/zinc/58/63/23/351586323.db2.gz	OXFMJYMCRHXIEQ-UHFFFAOYSA-N	-1	0	277.279	-0.324	10	0		CBAERM
O=C([O-])[C@H]1CCC[C@@H](NS(=O)(=O)N2CCOCC2)C1	ZINC000070555847	351639956	/nfs/dbraw/zinc/63/99/56/351639956.db2.gz	ROJXOYIDUJYIEI-VHSXEESVSA-N	-1	0	292.357	-0.204	10	0		CBAERM
Cn1c(=O)cc(N2CCC[C@H](C(=O)[O-])C2)[nH]c1=O	ZINC000070458339	351640034	/nfs/dbraw/zinc/64/00/34/351640034.db2.gz	MEXLXZDVCFRXJS-ZETCQYMHSA-N	-1	0	253.258	-0.625	10	0		CBAERM
COC(=O)c1c(C)nn2c1nnc1c2ccn([O-])c1=O	ZINC000072417005	351647327	/nfs/dbraw/zinc/64/73/27/351647327.db2.gz	MIXLXSLDZWNHKC-UHFFFAOYSA-N	-1	0	275.224	-0.228	10	0		CBAERM
CC[C@@H](COC)NS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000079741584	351694422	/nfs/dbraw/zinc/69/44/22/351694422.db2.gz	NZKCJSIWZZAUMF-LURJTMIESA-N	-1	0	277.302	-0.189	10	0		CBAERM
NS(=O)(=O)c1ccc(N2CC(=O)N=C2[O-])cc1	ZINC000074942193	351664709	/nfs/dbraw/zinc/66/47/09/351664709.db2.gz	RGDGMJQCBIWDHH-UHFFFAOYSA-N	-1	0	255.255	-0.610	10	0		CBAERM
COC[C@H]1CCN(C(=O)NCCn2cc(C(=O)[O-])nn2)C1	ZINC000089697989	351731788	/nfs/dbraw/zinc/73/17/88/351731788.db2.gz	MLZOPLLRCKOXCZ-VIFPVBQESA-N	-1	0	297.315	-0.346	10	0		CBAERM
CN(C[C@@H](O)c1cccc(O)c1)C(=O)C[C@@H](O)C(=O)[O-]	ZINC000097974969	351779700	/nfs/dbraw/zinc/77/97/00/351779700.db2.gz	CMWKDGIRLPFQMB-GHMZBOCLSA-N	-1	0	283.280	-0.280	10	0		CBAERM
O=C([O-])[C@H]1CNCCN1S(=O)(=O)Cc1ccncc1	ZINC000095073820	351767741	/nfs/dbraw/zinc/76/77/41/351767741.db2.gz	KRIZGUBDAWBURD-SNVBAGLBSA-N	-1	0	285.325	-0.730	10	0		CBAERM
CCN(CC)C(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000122860385	351853892	/nfs/dbraw/zinc/85/38/92/351853892.db2.gz	WMZQFYKMFJOQMU-UHFFFAOYSA-N	-1	0	255.278	-0.086	10	0		CBAERM
COC[C@H](NC(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-]	ZINC000157873158	351957992	/nfs/dbraw/zinc/95/79/92/351957992.db2.gz	DWSRUJKWDNZTKG-YIZRAAEISA-N	-1	0	260.290	-0.095	10	0		CBAERM
CCC[C@H](NC(=O)NCc1ncn(C)n1)C(=O)[O-]	ZINC000227483647	352257797	/nfs/dbraw/zinc/25/77/97/352257797.db2.gz	DUVHPGFBPFLRLG-ZETCQYMHSA-N	-1	0	255.278	-0.132	10	0		CBAERM
CC1(NS(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOCC1	ZINC000229893204	352268628	/nfs/dbraw/zinc/26/86/28/352268628.db2.gz	WNVUXKBOENNQND-UHFFFAOYSA-N	-1	0	289.313	-0.045	10	0		CBAERM
Cc1ncc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)s1	ZINC000230012426	352269281	/nfs/dbraw/zinc/26/92/81/352269281.db2.gz	XMPCXJQZBZCMFX-CLZZGJSISA-N	-1	0	280.327	-0.436	10	0		CBAERM
C[C@@H](C(=O)[O-])N(C)S(=O)(=O)[C@@H]1CCCOC1	ZINC000261593399	352391132	/nfs/dbraw/zinc/39/11/32/352391132.db2.gz	WTQMIWUKCJINTI-JGVFFNPUSA-N	-1	0	251.304	-0.100	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)NC1(C(=O)[O-])CCCC1	ZINC000262217277	352411655	/nfs/dbraw/zinc/41/16/55/352411655.db2.gz	WSGAZXRMFXZATD-UHFFFAOYSA-N	-1	0	292.357	-0.219	10	0		CBAERM
CC[C@H](C)[C@@H](NC(=O)CN(C)S(C)(=O)=O)C(=O)[O-]	ZINC000262532011	352425611	/nfs/dbraw/zinc/42/56/11/352425611.db2.gz	PEJBDPBNEWHVFT-IONNQARKSA-N	-1	0	280.346	-0.507	10	0		CBAERM
CNC(=O)NC1CN(C(=O)NC2CCC(C(=O)[O-])CC2)C1	ZINC000262956071	352436339	/nfs/dbraw/zinc/43/63/39/352436339.db2.gz	BIFMJCGPYCQDPM-UHFFFAOYSA-N	-1	0	298.343	-0.047	10	0		CBAERM
CC(C)(C)S(=O)(=O)CC(=O)NC1(C(=O)[O-])CC1	ZINC000263031403	352437532	/nfs/dbraw/zinc/43/75/32/352437532.db2.gz	ZPWKPBQGECRESO-UHFFFAOYSA-N	-1	0	263.315	-0.067	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000262079110	352406337	/nfs/dbraw/zinc/40/63/37/352406337.db2.gz	GPWGGJZDPLSKJK-SECBINFHSA-N	-1	0	280.346	-0.507	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000262168381	352408232	/nfs/dbraw/zinc/40/82/32/352408232.db2.gz	UPNJSSYEVWYWSJ-QMMMGPOBSA-N	-1	0	278.330	-0.657	10	0		CBAERM
Cc1noc(COCC(=O)N(C)[C@@H](C)C(=O)[O-])n1	ZINC000263322805	352443566	/nfs/dbraw/zinc/44/35/66/352443566.db2.gz	RWGXBKDCBRQARJ-LURJTMIESA-N	-1	0	257.246	-0.174	10	0		CBAERM
CCCCOC[C@@H](O)CN1CCOC[C@H]1C(=O)[O-]	ZINC000300296798	352733840	/nfs/dbraw/zinc/73/38/40/352733840.db2.gz	FDIPSWBTGISGEF-QWRGUYRKSA-N	-1	0	261.318	-0.051	10	0		CBAERM
C[C@@H]1[C@@]2(CCS1(=O)=O)N[C@H](C(=O)[O-])CS2	ZINC000306539856	352753473	/nfs/dbraw/zinc/75/34/73/352753473.db2.gz	OCECSZGFZHLZDM-CHKWXVPMSA-N	-1	0	251.329	-0.321	10	0		CBAERM
CCCC[C@@H](NC(=O)c1nccnc1C(N)=O)C(=O)[O-]	ZINC000262293047	282914759	/nfs/dbraw/zinc/91/47/59/282914759.db2.gz	OAMGCXDQYCTYHL-SSDOTTSWSA-N	-1	0	280.284	-0.051	10	0		CBAERM
CC[C@@H](C)[C@H](NC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000262052931	137705805	/nfs/dbraw/zinc/70/58/05/137705805.db2.gz	AMZDMOXEZNLNMS-SCZZXKLOSA-N	-1	0	294.373	-0.117	10	0		CBAERM
CC(=O)NCCN(C(=O)c1cncnc1C)[C@H](C)C(=O)[O-]	ZINC000262232359	137711390	/nfs/dbraw/zinc/71/13/90/137711390.db2.gz	NHWSYOJDTSOYFK-SECBINFHSA-N	-1	0	294.311	-0.164	10	0		CBAERM
O=C(CN1CCCS1(=O)=O)N[C@@H]1CC[C@H](C(=O)[O-])C1	ZINC000262729552	137723491	/nfs/dbraw/zinc/72/34/91/137723491.db2.gz	ARZAZDBDIKHUMK-DTWKUNHWSA-N	-1	0	290.341	-0.609	10	0		CBAERM
COC(=O)c1ccc(-c2nn[nH]n2)c(S(N)(=O)=O)c1	ZINC000584597367	355032573	/nfs/dbraw/zinc/03/25/73/355032573.db2.gz	IKHWRVYGFJFJJY-UHFFFAOYSA-N	-1	0	283.269	-0.699	10	0		CBAERM
O=C([O-])CCNC(=O)C(=O)CNOCc1ccccc1	ZINC000584599632	355032888	/nfs/dbraw/zinc/03/28/88/355032888.db2.gz	ROZBLGCQCSFKAG-UHFFFAOYSA-N	-1	0	280.280	-0.132	10	0		CBAERM
COC(=O)CS(=O)(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000584606927	355033256	/nfs/dbraw/zinc/03/32/56/355033256.db2.gz	WBPWZHZZOYMKDZ-UHFFFAOYSA-N	-1	0	293.322	-0.532	10	0		CBAERM
NS(=O)(=O)N1CCO[C@H](c2ccc(C(=O)[O-])cc2)C1	ZINC000616643836	356106080	/nfs/dbraw/zinc/10/60/80/356106080.db2.gz	CDBZABVVLNSCFI-JTQLQIEISA-N	-1	0	286.309	-0.038	10	0		CBAERM
O=C([O-])CC[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468809	304061728	/nfs/dbraw/zinc/06/17/28/304061728.db2.gz	NANPBKXXUYCWBM-BQBZGAKWSA-N	-1	0	265.287	-0.919	10	0		CBAERM
CN1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]2C(=O)[O-])C1=O	ZINC000634824587	357138271	/nfs/dbraw/zinc/13/82/71/357138271.db2.gz	XSKPORIJQVFSRF-VGMNWLOBSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CCN1CC[C@H](NC(=O)N(C)C[C@H](C)C(=O)[O-])C1=O	ZINC000635521739	357171674	/nfs/dbraw/zinc/17/16/74/357171674.db2.gz	ZKYIHFBTZBEFBO-IUCAKERBSA-N	-1	0	271.317	-0.031	10	0		CBAERM
C[C@H](NC(N)=O)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)[O-])C1	ZINC000262197324	299263029	/nfs/dbraw/zinc/26/30/29/299263029.db2.gz	GTXDUIZJWZVACW-YVZVNANGSA-N	-1	0	269.301	-0.244	10	0		CBAERM
CCC[C@H](NC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000262184460	283892633	/nfs/dbraw/zinc/89/26/33/283892633.db2.gz	SOTBKORJQBHFMD-QMMMGPOBSA-N	-1	0	280.346	-0.363	10	0		CBAERM
CN1C[C@@H](C(=O)N[C@H]2CC[C@@H](C(=O)[O-])C2)CC1=O	ZINC000227885660	189789094	/nfs/dbraw/zinc/78/90/94/189789094.db2.gz	KLEDGFBBVMCIMV-VGMNWLOBSA-N	-1	0	254.286	-0.166	10	0		CBAERM
C[C@@H](Nc1nnc(C(C)(C)C)c(=O)n1N)C(=O)[O-]	ZINC000226822880	296166897	/nfs/dbraw/zinc/16/68/97/296166897.db2.gz	GJDJZDFCQDFROH-RXMQYKEDSA-N	-1	0	255.278	-0.465	10	0		CBAERM
COCC(=O)N1CCN(C(=O)c2cc(C(=O)[O-])co2)CC1	ZINC000262355928	190053684	/nfs/dbraw/zinc/05/36/84/190053684.db2.gz	HGLCALILYNIGMU-UHFFFAOYSA-N	-1	0	296.279	-0.091	10	0		CBAERM
C[C@@H]1CCCN(C(=O)[C@@H]2CC[C@@H](C(N)=O)O2)[C@@H]1C(=O)[O-]	ZINC000263065374	296375462	/nfs/dbraw/zinc/37/54/62/296375462.db2.gz	NZQQZEBUOSEUEH-KATARQTJSA-N	-1	0	284.312	-0.269	10	0		CBAERM
COC(=O)[C@H]1CN(C(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)CCO1	ZINC000261778463	291896494	/nfs/dbraw/zinc/89/64/94/291896494.db2.gz	PHBCVVXSLYFMMO-HRDYMLBCSA-N	-1	0	285.296	-0.256	10	0		CBAERM
CN(C)C(=O)NCCNC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C	ZINC000132169478	288984596	/nfs/dbraw/zinc/98/45/96/288984596.db2.gz	ONFCFDIFJUMFHV-JGVFFNPUSA-N	-1	0	271.317	-0.269	10	0		CBAERM
C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H](C(=O)[O-])O1	ZINC000262170329	296873806	/nfs/dbraw/zinc/87/38/06/296873806.db2.gz	FAOVDJCOOPEZNB-BBBLOLIVSA-N	-1	0	284.312	-0.445	10	0		CBAERM
Cc1o[n-]c(=O)c1Cn1oc(C)c(C[C@@H]([NH3+])C(=O)[O-])c1=O	ZINC000006068695	170173906	/nfs/dbraw/zinc/17/39/06/170173906.db2.gz	JVQZIHGOCREKGE-SECBINFHSA-N	-1	0	297.267	-0.658	10	0		CBAERM
O=C([O-])CNC(=O)c1ccc(N2C(=O)C=CC2=O)cc1	ZINC000006092701	170175769	/nfs/dbraw/zinc/17/57/69/170175769.db2.gz	VXSFQMUDGMDKNP-UHFFFAOYSA-N	-1	0	274.232	-0.070	10	0		CBAERM
COc1ccc(-n2nc(C(=O)[O-])c(=O)n(C)c2=O)cc1	ZINC000008609357	170342637	/nfs/dbraw/zinc/34/26/37/170342637.db2.gz	NOIVUJUVCSNXNB-UHFFFAOYSA-N	-1	0	277.236	-0.362	10	0		CBAERM
NC(=O)CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013242669	170541109	/nfs/dbraw/zinc/54/11/09/170541109.db2.gz	FUAMQWWAJRQICG-JTQLQIEISA-N	-1	0	279.296	-0.143	10	0		CBAERM
O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1	ZINC000013251146	170541124	/nfs/dbraw/zinc/54/11/24/170541124.db2.gz	QLQIUGLOQOPKAO-UHFFFAOYSA-N	-1	0	298.320	-0.153	10	0		CBAERM
NC(=O)CC[C@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O	ZINC000019274317	170768685	/nfs/dbraw/zinc/76/86/85/170768685.db2.gz	PEOKOKZDNGZOBO-XHNCKOQMSA-N	-1	0	282.296	-0.120	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1ccc[nH]c1=O	ZINC000019426598	170795278	/nfs/dbraw/zinc/79/52/78/170795278.db2.gz	IGSOSKBKBBHLRW-XPUUQOCRSA-N	-1	0	252.226	-0.965	10	0		CBAERM
CNC(=O)CS(=O)(=O)c1ccccc1C(=O)[O-]	ZINC000019437649	170800504	/nfs/dbraw/zinc/80/05/04/170800504.db2.gz	OBZAFPZTTFVXAH-UHFFFAOYSA-N	-1	0	257.267	-0.096	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccc(=O)oc1	ZINC000019440912	170802429	/nfs/dbraw/zinc/80/24/29/170802429.db2.gz	KKPDKLHUDJLYTA-HTQZYQBOSA-N	-1	0	253.210	-0.700	10	0		CBAERM
Cn1cc(C(=O)N[C@H](Cc2c[nH]cn2)C(=O)[O-])cn1	ZINC000020215758	171077928	/nfs/dbraw/zinc/07/79/28/171077928.db2.gz	KWUSMJUTBMEOFI-SECBINFHSA-N	-1	0	263.257	-0.431	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000020215858	171078286	/nfs/dbraw/zinc/07/82/86/171078286.db2.gz	SOWYKQFWNAWHSH-RKDXNWHRSA-N	-1	0	267.285	-0.303	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000020215860	171078342	/nfs/dbraw/zinc/07/83/42/171078342.db2.gz	SOWYKQFWNAWHSH-IUCAKERBSA-N	-1	0	267.285	-0.303	10	0		CBAERM
CC(C)C[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000020244563	171097823	/nfs/dbraw/zinc/09/78/23/171097823.db2.gz	VIAMPUJUGOTAMP-SSDOTTSWSA-N	-1	0	269.257	-0.708	10	0		CBAERM
O=C([O-])CCCS(=O)(=O)N1CCC(O)CC1	ZINC000020244864	171098135	/nfs/dbraw/zinc/09/81/35/171098135.db2.gz	UTTQKTDZOQLGAL-UHFFFAOYSA-N	-1	0	251.304	-0.362	10	0		CBAERM
NC(=O)C[C@H](NC(=O)CCc1ccco1)C(=O)[O-]	ZINC000020250713	171103190	/nfs/dbraw/zinc/10/31/90/171103190.db2.gz	QZEMKOLKRFJTQD-QMMMGPOBSA-N	-1	0	254.242	-0.343	10	0		CBAERM
Cc1noc(C)c1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000020250567	171103327	/nfs/dbraw/zinc/10/33/27/171103327.db2.gz	HRURKENGPYBEDX-YUMQZZPRSA-N	-1	0	254.242	-0.049	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)CCc1ccco1)C(=O)[O-]	ZINC000020250712	171103410	/nfs/dbraw/zinc/10/34/10/171103410.db2.gz	QZEMKOLKRFJTQD-MRVPVSSYSA-N	-1	0	254.242	-0.343	10	0		CBAERM
Cc1nnsc1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000020250588	171103418	/nfs/dbraw/zinc/10/34/18/171103418.db2.gz	OFESHKKSOAJZJH-NTSWFWBYSA-N	-1	0	257.271	-0.493	10	0		CBAERM
Cc1cc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])no1	ZINC000020251254	171103929	/nfs/dbraw/zinc/10/39/29/171103929.db2.gz	JQMZIFIIBIMWLJ-ZCFIWIBFSA-N	-1	0	255.230	-0.568	10	0		CBAERM
CC1CCN(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])CC1	ZINC000020254910	171108016	/nfs/dbraw/zinc/10/80/16/171108016.db2.gz	CGJPTQWKVZVXJB-VHSXEESVSA-N	-1	0	292.357	-0.517	10	0		CBAERM
CC[C@H](C)[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000020258990	171114097	/nfs/dbraw/zinc/11/40/97/171114097.db2.gz	YXPZPOVSGVHYPJ-IMTBSYHQSA-N	-1	0	253.258	-0.001	10	0		CBAERM
CC[C@@H](C)[C@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000020258992	171114227	/nfs/dbraw/zinc/11/42/27/171114227.db2.gz	YXPZPOVSGVHYPJ-MUWHJKNJSA-N	-1	0	253.258	-0.001	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)C1=COCCO1	ZINC000020258440	171114434	/nfs/dbraw/zinc/11/44/34/171114434.db2.gz	NWXSFUNEICQGQD-MRVPVSSYSA-N	-1	0	267.241	-0.590	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)CCn1cccn1	ZINC000020259125	171114778	/nfs/dbraw/zinc/11/47/78/171114778.db2.gz	DBHKBNAIWHCVSL-DTWKUNHWSA-N	-1	0	253.258	-0.680	10	0		CBAERM
Cc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])n1C	ZINC000020259143	171114854	/nfs/dbraw/zinc/11/48/54/171114854.db2.gz	QHJWTKMCFDUNAF-WPRPVWTQSA-N	-1	0	252.270	-0.006	10	0		CBAERM
C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])n1cccn1	ZINC000020259657	171115217	/nfs/dbraw/zinc/11/52/17/171115217.db2.gz	LPLQDJONCHLSCN-YUMQZZPRSA-N	-1	0	268.273	-0.721	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2c[nH]c(=O)cn2)C1	ZINC000020259807	171115994	/nfs/dbraw/zinc/11/59/94/171115994.db2.gz	COAWITQHZSMWFI-SVRRBLITSA-N	-1	0	267.241	-0.916	10	0		CBAERM
CCN(CC)C(=O)[C@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421009	171186348	/nfs/dbraw/zinc/18/63/48/171186348.db2.gz	DNMYQDOSSNSPEN-ZETCQYMHSA-N	-1	0	251.304	-0.257	10	0		CBAERM
CCCCNC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421032	171186908	/nfs/dbraw/zinc/18/69/08/171186908.db2.gz	UHFFJPHYVAAALJ-SSDOTTSWSA-N	-1	0	251.304	-0.209	10	0		CBAERM
COCCCNC(=O)[C@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421238	171187262	/nfs/dbraw/zinc/18/72/62/171187262.db2.gz	DRHXFQKEESTSNN-JGVFFNPUSA-N	-1	0	281.330	-0.585	10	0		CBAERM
CCNC(=O)NC(=O)[C@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421331	171187357	/nfs/dbraw/zinc/18/73/57/171187357.db2.gz	GSQZGTOJOBEPDP-NTSWFWBYSA-N	-1	0	280.302	-0.892	10	0		CBAERM
C[C@H](C(=O)NCc1ccco1)S(=O)(=O)CC(=O)[O-]	ZINC000020421055	171187362	/nfs/dbraw/zinc/18/73/62/171187362.db2.gz	NTJUHZVCVPFQDJ-SSDOTTSWSA-N	-1	0	275.282	-0.216	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000020426051	171192639	/nfs/dbraw/zinc/19/26/39/171192639.db2.gz	ZIBDJRHXUOMXLW-RDDDGLTNSA-N	-1	0	253.254	-0.115	10	0		CBAERM
Cc1nn(C)c(N2CCC[C@H]2C(N)=O)c1C(=O)[O-]	ZINC000020445988	171206290	/nfs/dbraw/zinc/20/62/90/171206290.db2.gz	GTSCWUMDKJPLKX-ZETCQYMHSA-N	-1	0	252.274	-0.119	10	0		CBAERM
CN1CCN(C(=O)Cn2cc(C(=O)[O-])ccc2=O)CC1	ZINC000021023598	171290663	/nfs/dbraw/zinc/29/06/63/171290663.db2.gz	YFQCUZUWQJPILC-UHFFFAOYSA-N	-1	0	279.296	-0.680	10	0		CBAERM
O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)N1CCNC(=O)C1	ZINC000021967633	171343902	/nfs/dbraw/zinc/34/39/02/171343902.db2.gz	NZYLRPVQBYIUBF-IUCAKERBSA-N	-1	0	252.270	-0.388	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000021969377	171344279	/nfs/dbraw/zinc/34/42/79/171344279.db2.gz	RLLUBPONRXEVSR-WKEGUHRASA-N	-1	0	267.237	-0.021	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000021969366	171344564	/nfs/dbraw/zinc/34/45/64/171344564.db2.gz	RLLUBPONRXEVSR-LHLIQPBNSA-N	-1	0	267.237	-0.021	10	0		CBAERM
CN(C[C@H](O)c1cccc(O)c1)C(=O)C[C@H](O)C(=O)[O-]	ZINC000022060715	171351752	/nfs/dbraw/zinc/35/17/52/171351752.db2.gz	CMWKDGIRLPFQMB-QWRGUYRKSA-N	-1	0	283.280	-0.280	10	0	in-vitro	CBAERM
NC(=O)C[C@H](NC(=O)c1ccccc1O)C(=O)[O-]	ZINC000022141455	171354908	/nfs/dbraw/zinc/35/49/08/171354908.db2.gz	WYQHKPGYIQYFSA-ZETCQYMHSA-N	-1	0	252.226	-0.549	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)NC1CCCCC1)C(=O)[O-]	ZINC000022146245	171356687	/nfs/dbraw/zinc/35/66/87/171356687.db2.gz	GIBXKZBXGVZAOO-MRVPVSSYSA-N	-1	0	257.290	-0.053	10	0		CBAERM
Cc1cnc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])cn1	ZINC000022174409	171369645	/nfs/dbraw/zinc/36/96/45/171369645.db2.gz	XEUPLGIGFNTSAK-IONNQARKSA-N	-1	0	251.242	-0.555	10	0		CBAERM
Cc1cnc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])cn1	ZINC000022174412	171369867	/nfs/dbraw/zinc/36/98/67/171369867.db2.gz	XEUPLGIGFNTSAK-VXNVDRBHSA-N	-1	0	251.242	-0.555	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1noc2ccccc21)C(=O)[O-]	ZINC000022174811	171369892	/nfs/dbraw/zinc/36/98/92/171369892.db2.gz	YMXLOQKCESQDJW-VIFPVBQESA-N	-1	0	291.263	-0.185	10	0		CBAERM
Cc1cnc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1	ZINC000022219908	171377408	/nfs/dbraw/zinc/37/74/08/171377408.db2.gz	SWEZKOOFKZZYFX-VIFPVBQESA-N	-1	0	275.268	-0.066	10	0		CBAERM
O=C([O-])c1ccccc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026475713	171486813	/nfs/dbraw/zinc/48/68/13/171486813.db2.gz	TZQXBPJFWCSNDR-ZNSHCXBVSA-N	-1	0	269.253	-0.764	10	0		CBAERM
[NH3+][C@@H](Cc1ccccc1OS(=O)(=O)[O-])C(=O)[O-]	ZINC000031707734	171644078	/nfs/dbraw/zinc/64/40/78/171644078.db2.gz	QTCRLZGTYUJQIE-ZETCQYMHSA-N	-1	0	261.255	-0.177	10	0		CBAERM
Cn1c(=O)cc(CSCCC(=O)[O-])n(C)c1=O	ZINC000035053310	171953577	/nfs/dbraw/zinc/95/35/77/171953577.db2.gz	IVSUMDBEEXDRDP-UHFFFAOYSA-N	-1	0	258.299	-0.208	10	0		CBAERM
Cc1noc(C)c1CC(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000035095037	171973818	/nfs/dbraw/zinc/97/38/18/171973818.db2.gz	XFYIGCLDPLMYOZ-WKEGUHRASA-N	-1	0	256.258	-0.216	10	0		CBAERM
O=C([O-])c1cccc(S(=O)(=O)NCC(=O)NC2CC2)c1	ZINC000035140648	172008236	/nfs/dbraw/zinc/00/82/36/172008236.db2.gz	CSERDVFKQFBLFF-UHFFFAOYSA-N	-1	0	298.320	-0.058	10	0		CBAERM
[NH3+][C@@H](CSCC(=O)NCCCC(=O)[O-])C(=O)[O-]	ZINC000035296320	172108793	/nfs/dbraw/zinc/10/87/93/172108793.db2.gz	IOWLIINHWHUXGU-LURJTMIESA-N	-1	0	264.303	-0.888	10	0		CBAERM
CC(=O)NCCNC(=O)CN1CCCC[C@H]1C(=O)[O-]	ZINC000035298294	172111806	/nfs/dbraw/zinc/11/18/06/172111806.db2.gz	PYMWDZFADLEOEO-JTQLQIEISA-N	-1	0	271.317	-0.822	10	0		CBAERM
CN(CC(=O)[O-])CC(=O)Nc1sccc1C(N)=O	ZINC000035304644	172118895	/nfs/dbraw/zinc/11/88/95/172118895.db2.gz	YGUZJARNVSGUFF-UHFFFAOYSA-N	-1	0	271.298	-0.198	10	0		CBAERM
Cc1nc(C(=O)N(C)CC(N)=O)ccc1C(=O)[O-]	ZINC000035347806	172140718	/nfs/dbraw/zinc/14/07/18/172140718.db2.gz	UVCYYGYGHQSMFK-UHFFFAOYSA-N	-1	0	251.242	-0.354	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)CSc1ccncc1	ZINC000035383877	172166521	/nfs/dbraw/zinc/16/65/21/172166521.db2.gz	IGQXBBFFBAGQRB-UHFFFAOYSA-N	-1	0	283.309	-0.509	10	0		CBAERM
CCN(CC(=O)NC(C)C)C(=O)CN[C@@H](C)C(=O)[O-]	ZINC000035387237	172168561	/nfs/dbraw/zinc/16/85/61/172168561.db2.gz	PKBHAJUNMUBSMZ-VIFPVBQESA-N	-1	0	273.333	-0.578	10	0		CBAERM
CC(C)(C)[C@H](NC(=O)CN1C(=O)CNC1=O)C(=O)[O-]	ZINC000035389240	172171483	/nfs/dbraw/zinc/17/14/83/172171483.db2.gz	BMGHVQMOFIEYAJ-MRVPVSSYSA-N	-1	0	271.273	-0.846	10	0		CBAERM
CC(C)(C)[C@@H](NC(=O)C1=NNC(=O)CC1)C(=O)[O-]	ZINC000035389779	172172561	/nfs/dbraw/zinc/17/25/61/172172561.db2.gz	IAPBEEIWAYRVJN-QMMMGPOBSA-N	-1	0	255.274	-0.132	10	0		CBAERM
CCCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000035409549	172179971	/nfs/dbraw/zinc/17/99/71/172179971.db2.gz	JVTZPBIWOYHZDQ-YUMQZZPRSA-N	-1	0	280.346	-0.316	10	0		CBAERM
COC(=O)[C@@H]1CCCN1C(=O)NC(=O)CCC(=O)[O-]	ZINC000035423722	172191758	/nfs/dbraw/zinc/19/17/58/172191758.db2.gz	FDHUXEDZXCJQRK-ZETCQYMHSA-N	-1	0	272.257	-0.275	10	0		CBAERM
COC(=O)[C@H]1CCCN1C(=O)NC(=O)CCC(=O)[O-]	ZINC000035423724	172192202	/nfs/dbraw/zinc/19/22/02/172192202.db2.gz	FDHUXEDZXCJQRK-SSDOTTSWSA-N	-1	0	272.257	-0.275	10	0		CBAERM
O=C([O-])Cc1ccc(S(=O)(=O)NCCO)cc1	ZINC000035598629	172287901	/nfs/dbraw/zinc/28/79/01/172287901.db2.gz	UQPFIRWREMHXBL-UHFFFAOYSA-N	-1	0	259.283	-0.416	10	0		CBAERM
CC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000035600622	172288976	/nfs/dbraw/zinc/28/89/76/172288976.db2.gz	OYTKEDUWTQEMMM-ZETCQYMHSA-N	-1	0	276.314	-0.228	10	0		CBAERM
O=C([O-])Cn1cc(S(=O)(=O)N2CCC[C@@H](O)C2)cn1	ZINC000035651865	172328201	/nfs/dbraw/zinc/32/82/01/172328201.db2.gz	JVJLELVPDNTFSZ-MRVPVSSYSA-N	-1	0	289.313	-0.887	10	0		CBAERM
CC(C)(CO)NS(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000035651857	172328245	/nfs/dbraw/zinc/32/82/45/172328245.db2.gz	FGUBHSSUCYAIRW-UHFFFAOYSA-N	-1	0	277.302	-0.983	10	0		CBAERM
Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)N[C@H](C)CO	ZINC000035659094	172336012	/nfs/dbraw/zinc/33/60/12/172336012.db2.gz	NZMPFJZOYYHGFZ-ZCFIWIBFSA-N	-1	0	291.329	-0.756	10	0		CBAERM
CNC(=O)c1cc(NCC(=O)NCC(=O)[O-])ccn1	ZINC000035673585	172344654	/nfs/dbraw/zinc/34/46/54/172344654.db2.gz	UFZRDSUDIXAELK-UHFFFAOYSA-N	-1	0	266.257	-0.946	10	0		CBAERM
CNC(=O)c1cc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])ccn1	ZINC000035673561	172344686	/nfs/dbraw/zinc/34/46/86/172344686.db2.gz	VSXNZUYYLZXHLN-WCBMZHEXSA-N	-1	0	265.269	-0.535	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)c1cnsn1	ZINC000035687369	172355002	/nfs/dbraw/zinc/35/50/02/172355002.db2.gz	ORRAUDBPHOPYLE-LURJTMIESA-N	-1	0	267.270	-0.313	10	0		CBAERM
CS(=O)(=O)NCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000035797907	172421474	/nfs/dbraw/zinc/42/14/74/172421474.db2.gz	AZBIAUVKYQIUKU-RKDXNWHRSA-N	-1	0	292.357	-0.457	10	0		CBAERM
NC(=O)[C@H]1CCCN1C(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000036730104	172661755	/nfs/dbraw/zinc/66/17/55/172661755.db2.gz	PEFFELBLYOAOFK-RKDXNWHRSA-N	-1	0	269.301	-0.147	10	0		CBAERM
NC(=O)[C@]1(O)CCCN(C(=O)c2ccc(F)cc2[O-])C1	ZINC000285534203	196318829	/nfs/dbraw/zinc/31/88/29/196318829.db2.gz	NUHMGEVKEHGJFH-ZDUSSCGKSA-N	-1	0	282.271	-0.016	10	0		CBAERM
Cc1ccc(CC(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1	ZINC000037329402	173130467	/nfs/dbraw/zinc/13/04/67/173130467.db2.gz	ULQDOFDPBPCBIF-JTQLQIEISA-N	-1	0	264.281	-0.018	10	0		CBAERM
COCCNC(=O)NC(=O)CS[C@H](C)C(=O)[O-]	ZINC000037405480	173181341	/nfs/dbraw/zinc/18/13/41/173181341.db2.gz	GDJHLVQLNOZPBR-ZCFIWIBFSA-N	-1	0	264.303	-0.335	10	0		CBAERM
CC(=O)N1CCN(C(=O)CSCCC(=O)[O-])CC1	ZINC000037406376	173182548	/nfs/dbraw/zinc/18/25/48/173182548.db2.gz	XCOOPRNRKPYVDA-UHFFFAOYSA-N	-1	0	274.342	-0.115	10	0		CBAERM
CC(=O)NCCCCCC(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000037431644	173202575	/nfs/dbraw/zinc/20/25/75/173202575.db2.gz	RQOWHNNQRYZAQG-KWQFWETISA-N	-1	0	274.317	-0.367	10	0		CBAERM
C[C@@H](NC(=O)Cn1nnc(-c2ccco2)n1)C(=O)[O-]	ZINC000037434445	173204959	/nfs/dbraw/zinc/20/49/59/173204959.db2.gz	JKVJQVQZWFQLFD-ZCFIWIBFSA-N	-1	0	265.229	-0.478	10	0		CBAERM
C[C@@H](NC(=O)[C@H]1CCCN(C(=O)N(C)C)C1)C(=O)[O-]	ZINC000037434559	173205072	/nfs/dbraw/zinc/20/50/72/173205072.db2.gz	QSAYICOUAOQTIS-BDAKNGLRSA-N	-1	0	271.317	-0.031	10	0		CBAERM
CCc1c(C(=O)N[C@H](C)C(=O)[O-])cnc2ncnn21	ZINC000037434623	173205671	/nfs/dbraw/zinc/20/56/71/173205671.db2.gz	WLLUWFFQQRNAOC-ZCFIWIBFSA-N	-1	0	263.257	-0.110	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-]	ZINC000037448472	173216280	/nfs/dbraw/zinc/21/62/80/173216280.db2.gz	ZMXKTBXRLZRITK-LDYMZIIASA-N	-1	0	297.311	-0.838	10	0		CBAERM
Cc1cc(OCC(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])no1	ZINC000037450007	173216716	/nfs/dbraw/zinc/21/67/16/173216716.db2.gz	XSDGEJFYMNNVKP-SFYZADRCSA-N	-1	0	270.241	-0.592	10	0		CBAERM
Cc1cc(OCC(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])no1	ZINC000037450006	173217030	/nfs/dbraw/zinc/21/70/30/173217030.db2.gz	XSDGEJFYMNNVKP-JGVFFNPUSA-N	-1	0	270.241	-0.592	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@@H]2COCCO2)C1	ZINC000037455634	173220689	/nfs/dbraw/zinc/22/06/89/173220689.db2.gz	ZBWPVCORAFETCV-HLTSFMKQSA-N	-1	0	259.258	-0.898	10	0		CBAERM
O=C([O-])CS(=O)(=O)NCc1ccc2c(c1)OCO2	ZINC000037464977	173226087	/nfs/dbraw/zinc/22/60/87/173226087.db2.gz	PSGIJCJHSDKLCH-UHFFFAOYSA-N	-1	0	273.266	-0.081	10	0		CBAERM
O=C([O-])CN(C(=O)c1ccco1)[C@H]1CCS(=O)(=O)C1	ZINC000037582050	173528686	/nfs/dbraw/zinc/52/86/86/173528686.db2.gz	HUFHZYPFPUCSTG-QMMMGPOBSA-N	-1	0	287.293	-0.007	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)[O-]	ZINC000037650600	173601959	/nfs/dbraw/zinc/60/19/59/173601959.db2.gz	KQHJGSHQNXVGLV-HZGVNTEJSA-N	-1	0	266.253	-0.651	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1S(=O)(=O)NC[C@@H]1CCOC1	ZINC000037737911	173658028	/nfs/dbraw/zinc/65/80/28/173658028.db2.gz	NFLPGWQVRBGGGC-VHSXEESVSA-N	-1	0	292.357	-0.204	10	0		CBAERM
O=C([O-])[C@H]1C[C@H]1C(=O)N1CCC[C@H]1C(=O)NC1CC1	ZINC000037829027	173786516	/nfs/dbraw/zinc/78/65/16/173786516.db2.gz	SJHWTSUVEQXONE-UTLUCORTSA-N	-1	0	266.297	-0.023	10	0		CBAERM
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1	ZINC000037831146	173788657	/nfs/dbraw/zinc/78/86/57/173788657.db2.gz	PKCQWBYYMAFWPB-CIUDSAMLSA-N	-1	0	290.341	-0.753	10	0		CBAERM
CC(C)[C@](C)(CC(=O)N(CCO)CCO)C(=O)[O-]	ZINC000037835922	173793434	/nfs/dbraw/zinc/79/34/34/173793434.db2.gz	RCYRXVQWTJAJFH-LBPRGKRZSA-N	-1	0	261.318	-0.063	10	0		CBAERM
CCN(CCO)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037836784	173794735	/nfs/dbraw/zinc/79/47/35/173794735.db2.gz	RYQUUWPREVVOQA-UHFFFAOYSA-N	-1	0	263.275	-0.889	10	0		CBAERM
CSCC[C@@H](NC(N)=O)C(=O)N(C)CCC(=O)[O-]	ZINC000037932048	173871127	/nfs/dbraw/zinc/87/11/27/173871127.db2.gz	FRLJXSNKMAIMBO-SSDOTTSWSA-N	-1	0	277.346	-0.291	10	0		CBAERM
CCN(CC(=O)[O-])C(=O)[C@H](CC(C)C)NS(C)(=O)=O	ZINC000038016414	173990362	/nfs/dbraw/zinc/99/03/62/173990362.db2.gz	BIOCAMRCROSUBQ-VIFPVBQESA-N	-1	0	294.373	-0.117	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)[C@H]2CCS(=O)(=O)C2)cn1	ZINC000038030143	174021961	/nfs/dbraw/zinc/02/19/61/174021961.db2.gz	YJKGHFKKUAXSTI-ZETCQYMHSA-N	-1	0	287.297	-0.659	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)NC[C@H]1CCCOC1	ZINC000038044649	174052769	/nfs/dbraw/zinc/05/27/69/174052769.db2.gz	ILKNTQDQPBNKAI-SSDOTTSWSA-N	-1	0	289.313	-0.187	10	0		CBAERM
CC(=O)NCCNS(=O)(=O)c1ccc(C(=O)[O-])s1	ZINC000038058719	174068692	/nfs/dbraw/zinc/06/86/92/174068692.db2.gz	HEUBVUMORZBSDH-UHFFFAOYSA-N	-1	0	292.338	-0.139	10	0		CBAERM
O=C([O-])CSc1nncn1C[C@@H]1COCCO1	ZINC000038062735	174074034	/nfs/dbraw/zinc/07/40/34/174074034.db2.gz	TYBIZZMIVKNDNR-SSDOTTSWSA-N	-1	0	259.287	-0.130	10	0		CBAERM
CC1CCN(C(=O)NCC(=O)NCC(=O)[O-])CC1	ZINC000040523312	174311677	/nfs/dbraw/zinc/31/16/77/174311677.db2.gz	VURWIMWUDPQMIZ-UHFFFAOYSA-N	-1	0	257.290	-0.371	10	0		CBAERM
C[C@@H]1CCCCN1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000040524451	174312829	/nfs/dbraw/zinc/31/28/29/174312829.db2.gz	JOOWQTTWUWVJSL-SFYZADRCSA-N	-1	0	257.290	-0.101	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)N1CCSCC1)C(=O)[O-]	ZINC000040558147	174332550	/nfs/dbraw/zinc/33/25/50/174332550.db2.gz	CYURQUHJIPVBCO-ZCFIWIBFSA-N	-1	0	261.303	-0.927	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NC1CCOCC1	ZINC000040589349	174346065	/nfs/dbraw/zinc/34/60/65/174346065.db2.gz	LWXACINFPXDFQX-BDAKNGLRSA-N	-1	0	258.274	-0.605	10	0		CBAERM
O=C([O-])c1cccc(C(=O)N(CCO)CCO)n1	ZINC000040751099	174395569	/nfs/dbraw/zinc/39/55/69/174395569.db2.gz	VMUQDQCZMBCFJL-UHFFFAOYSA-N	-1	0	254.242	-0.793	10	0		CBAERM
CC(C)NC(=O)CNC(=O)N(CC(=O)[O-])C1CC1	ZINC000042276286	174673691	/nfs/dbraw/zinc/67/36/91/174673691.db2.gz	XGHALCZEXNSOOP-UHFFFAOYSA-N	-1	0	257.290	-0.230	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)NCc1cn[nH]c1	ZINC000042357015	174695287	/nfs/dbraw/zinc/69/52/87/174695287.db2.gz	JYLPGDHLAFRWOM-HTQZYQBOSA-N	-1	0	254.246	-0.861	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)N(CCO)C1CC1	ZINC000042481764	174758794	/nfs/dbraw/zinc/75/87/94/174758794.db2.gz	ITCOHISEWIXFPE-BDAKNGLRSA-N	-1	0	258.274	-0.917	10	0		CBAERM
CC(C)N(CCCO)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000042526806	174776699	/nfs/dbraw/zinc/77/66/99/174776699.db2.gz	ZWRJMXDWVJJODS-RKDXNWHRSA-N	-1	0	262.306	-0.377	10	0		CBAERM
COC[C@@H](O)CN(C)C(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000042526924	174776834	/nfs/dbraw/zinc/77/68/34/174776834.db2.gz	BEUHNYCOLKPGPC-YUMQZZPRSA-N	-1	0	278.330	-0.495	10	0		CBAERM
CCN(CC(=O)OC)C(=O)N[C@H](CCO)C(=O)[O-]	ZINC000042528432	174778548	/nfs/dbraw/zinc/77/85/48/174778548.db2.gz	PNNYTZOLPVZGDR-SSDOTTSWSA-N	-1	0	262.262	-0.974	10	0		CBAERM
COC(=O)CCS(=O)(=O)N1CSC[C@@H]1C(=O)[O-]	ZINC000042536121	174783120	/nfs/dbraw/zinc/78/31/20/174783120.db2.gz	ACVXYMQCVVRLQR-ZCFIWIBFSA-N	-1	0	283.327	-0.661	10	0		CBAERM
COC(=O)[C@@H](C)S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000042536920	174783989	/nfs/dbraw/zinc/78/39/89/174783989.db2.gz	QEECMKXOMRWEOW-RNFRBKRXSA-N	-1	0	267.303	-0.424	10	0		CBAERM
COC(=O)[C@@H](C)S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000042537091	174784285	/nfs/dbraw/zinc/78/42/85/174784285.db2.gz	WGFPQKVIORTBIF-RQJHMYQMSA-N	-1	0	265.287	-0.573	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)N[C@H](C)C(=O)N(C)C	ZINC000042575982	174802058	/nfs/dbraw/zinc/80/20/58/174802058.db2.gz	CWHITTIAIVBINX-MRVPVSSYSA-N	-1	0	259.306	-0.031	10	0		CBAERM
COCCN(C(=O)N[C@@H](CO)C(=O)[O-])[C@H](C)C1CC1	ZINC000042690040	174837741	/nfs/dbraw/zinc/83/77/41/174837741.db2.gz	RBWFMRQCFGVFQM-SCZZXKLOSA-N	-1	0	274.317	-0.112	10	0		CBAERM
CCCNC(=O)CNC(=O)N(C)C[C@@H](C)C(=O)[O-]	ZINC000042709109	174851316	/nfs/dbraw/zinc/85/13/16/174851316.db2.gz	MEUHRGURWMQRML-MRVPVSSYSA-N	-1	0	259.306	-0.125	10	0		CBAERM
C[C@@H](CN(C)C(=O)NC[C@H]1COCCO1)C(=O)[O-]	ZINC000042709340	174851365	/nfs/dbraw/zinc/85/13/65/174851365.db2.gz	PRWONEORGNULFM-IUCAKERBSA-N	-1	0	260.290	-0.236	10	0		CBAERM
CN(CCC(=O)[O-])C(=O)N1CCCC[C@H]1C(N)=O	ZINC000044412581	175172095	/nfs/dbraw/zinc/17/20/95/175172095.db2.gz	MAYSQDJRRIPUCW-QMMMGPOBSA-N	-1	0	257.290	-0.147	10	0		CBAERM
C[C@H](NS(=O)(=O)c1ccc(N)cc1)c1nnn[n-]1	ZINC000044887032	175270585	/nfs/dbraw/zinc/27/05/85/175270585.db2.gz	APIKTJGODDYLMI-LURJTMIESA-N	-1	0	268.302	-0.179	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)NCc1nccn1C)C(=O)[O-]	ZINC000071276521	176107483	/nfs/dbraw/zinc/10/74/83/176107483.db2.gz	GWQUWXWGBQMLJH-XPUUQOCRSA-N	-1	0	256.262	-0.947	10	0		CBAERM
C[C@H](NS(=O)(=O)c1cc(N)cc(F)c1)c1nnn[n-]1	ZINC000071402989	176154914	/nfs/dbraw/zinc/15/49/14/176154914.db2.gz	VAGDAOMAOZPUCU-YFKPBYRVSA-N	-1	0	286.292	-0.040	10	0		CBAERM
CC(C)(C)OC(=O)[C@](N)(CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000071791258	176262980	/nfs/dbraw/zinc/26/29/80/176262980.db2.gz	AZWZPGSZFHJEEI-KRTXAFLBSA-N	-1	0	290.316	-0.308	10	0		CBAERM
CCOC(=O)N1CC[NH+]([C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000076420683	177023294	/nfs/dbraw/zinc/02/32/94/177023294.db2.gz	DDZOPWDSKXUFFS-QMMMGPOBSA-N	-1	0	274.273	-0.312	10	0		CBAERM
C[C@@H]1CCN(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])C1	ZINC000040725832	544419162	/nfs/dbraw/zinc/41/91/62/544419162.db2.gz	KIJRQRUVZMBDLZ-HTQZYQBOSA-N	-1	0	257.290	-0.244	10	0		CBAERM
C[C@@H](CS(C)(=O)=O)NC(=O)N(C)CC(=O)[O-]	ZINC000081905409	544428763	/nfs/dbraw/zinc/42/87/63/544428763.db2.gz	VZVFXWSQNQBNNC-LURJTMIESA-N	-1	0	252.292	-0.855	10	0		CBAERM
O=S(=O)(c1ccccc1[O-])N1CCO[C@@H](CO)C1	ZINC000128040778	544457319	/nfs/dbraw/zinc/45/73/19/544457319.db2.gz	CDRPRVJHIULACQ-SECBINFHSA-N	-1	0	273.310	-0.226	10	0		CBAERM
O=C([O-])Cn1cc(CNC(=O)N2CCSCC2)nn1	ZINC000122975397	544452552	/nfs/dbraw/zinc/45/25/52/544452552.db2.gz	SPTTUMROOYPIMN-UHFFFAOYSA-N	-1	0	285.329	-0.379	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2	ZINC000132260182	544459596	/nfs/dbraw/zinc/45/95/96/544459596.db2.gz	OBVIYAADBLVFGA-NJUXHZRNSA-N	-1	0	287.297	-0.294	10	0		CBAERM
C[C@@H]1OCC[C@H]1NS(=O)(=O)CCCC(=O)[O-]	ZINC000134525575	544461735	/nfs/dbraw/zinc/46/17/35/544461735.db2.gz	CWKXPIOJCZOZBY-JGVFFNPUSA-N	-1	0	251.304	-0.052	10	0		CBAERM
C[C@H]1OCC[C@H]1NS(=O)(=O)N(C)CCC(=O)[O-]	ZINC000149345239	544464342	/nfs/dbraw/zinc/46/43/42/544464342.db2.gz	DIQCMGMTYBCPHJ-HTQZYQBOSA-N	-1	0	266.319	-0.595	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NS(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000149313778	544464796	/nfs/dbraw/zinc/46/47/96/544464796.db2.gz	MIBBSORWRCRAQT-WPRPVWTQSA-N	-1	0	292.357	-0.205	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NC(=O)N[C@]1(C(=O)[O-])CCOC1	ZINC000156637900	544472038	/nfs/dbraw/zinc/47/20/38/544472038.db2.gz	SOZTUSVXRCVJKU-DKCNOQQISA-N	-1	0	258.274	-0.293	10	0		CBAERM
C[C@@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])[C@@H]1CCCO1	ZINC000037732008	419415057	/nfs/dbraw/zinc/41/50/57/419415057.db2.gz	KSEUJWDPDFIFLW-SVRRBLITSA-N	-1	0	289.313	-0.046	10	0		CBAERM
CC[C@H](C)CS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000381141069	544573761	/nfs/dbraw/zinc/57/37/61/544573761.db2.gz	MPPCHGQXLVRUKX-XLPZGREQSA-N	-1	0	253.320	-0.214	10	0		CBAERM
C[C@H](CNC(=O)N[C@H]1CCC(=O)N[C@H]1C)C(=O)[O-]	ZINC000392893766	544578574	/nfs/dbraw/zinc/57/85/74/544578574.db2.gz	BLWBOCWBIRCIET-CSMHCCOUSA-N	-1	0	257.290	-0.327	10	0		CBAERM
Cc1cnn(CCNS(=O)(=O)c2ncc[n-]2)c1	ZINC000310339015	419620444	/nfs/dbraw/zinc/62/04/44/419620444.db2.gz	DKTHCRRDFRHNHR-UHFFFAOYSA-N	-1	0	255.303	-0.107	10	0		CBAERM
O=C([O-])[C@H](CNC(=O)[C@@H]1CNC(=O)C1)C1CCC1	ZINC000663150314	419827290	/nfs/dbraw/zinc/82/72/90/419827290.db2.gz	ILWAJIBOCDYHFQ-DTWKUNHWSA-N	-1	0	254.286	-0.260	10	0		CBAERM
C[C@H](CNC(=O)N1CCS(=O)(=O)[C@@H](C)C1)C(=O)[O-]	ZINC000655881454	420272133	/nfs/dbraw/zinc/27/21/33/420272133.db2.gz	MRRYOZVDEIYLCB-SFYZADRCSA-N	-1	0	278.330	-0.464	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](NC(=O)N2CCOC[C@@H](O)C2)C1	ZINC000399901126	420220546	/nfs/dbraw/zinc/22/05/46/420220546.db2.gz	KMWXZDSQRFBDML-AEJSXWLSSA-N	-1	0	272.301	-0.358	10	0		CBAERM
COC(=O)C(=O)N1CC(c2cc(C(=O)[O-])n[nH]2)C1	ZINC000675056093	544923782	/nfs/dbraw/zinc/92/37/82/544923782.db2.gz	BUSGNSMOJHOIKH-UHFFFAOYSA-N	-1	0	253.214	-0.793	10	0		CBAERM
O=C([O-])CCCCCNC(=O)N[C@@H]1CCNC1=O	ZINC000659406043	420418238	/nfs/dbraw/zinc/41/82/38/420418238.db2.gz	JOZLQFJJXYJLHF-MRVPVSSYSA-N	-1	0	257.290	-0.181	10	0		CBAERM
CN1C[C@H](CNC(=O)NCCCC(=O)[O-])CC1=O	ZINC000659405516	420418248	/nfs/dbraw/zinc/41/82/48/420418248.db2.gz	DDRZMQLRETUUCP-QMMMGPOBSA-N	-1	0	257.290	-0.371	10	0		CBAERM
O=C(N[C@@H]1CCNC1=O)N[C@H]1CC[C@@H](C(=O)[O-])C1	ZINC000659410658	420418932	/nfs/dbraw/zinc/41/89/32/420418932.db2.gz	YKFJRPVWEOEPHU-GJMOJQLCSA-N	-1	0	255.274	-0.573	10	0		CBAERM
CN1C[C@@H](CNC(=O)N2CCC[C@@H](C(=O)[O-])C2)CC1=O	ZINC000659414528	420419579	/nfs/dbraw/zinc/41/95/79/420419579.db2.gz	VZEAVIYSHOMKEJ-NXEZZACHSA-N	-1	0	283.328	-0.029	10	0		CBAERM
CC(C)N1CC[C@@H](NC(=O)N(C)CC(=O)[O-])C1=O	ZINC000679562425	545029551	/nfs/dbraw/zinc/02/95/51/545029551.db2.gz	NXSFHIXGNUJBFK-MRVPVSSYSA-N	-1	0	257.290	-0.278	10	0		CBAERM
CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)nc1	ZINC000584617718	420476180	/nfs/dbraw/zinc/47/61/80/420476180.db2.gz	HYYLLMLXTZEREY-UHFFFAOYSA-N	-1	0	260.257	-0.001	10	0		CBAERM
C[C@@H](C(=O)[O-])[C@H](C)C(=O)N=S1(=O)CCNCC1	ZINC000712207308	545083057	/nfs/dbraw/zinc/08/30/57/545083057.db2.gz	LWNLTCAVGIYPRX-JGVFFNPUSA-N	-1	0	262.331	-0.059	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2cncc(C(=O)[O-])n2)c1	ZINC000725251170	545083134	/nfs/dbraw/zinc/08/31/34/545083134.db2.gz	XNLCAMCSSPOFLQ-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
C[C@@H](O)Cn1nnc(C(=O)[O-])c1-c1ccnn1C	ZINC000725256978	545083433	/nfs/dbraw/zinc/08/34/33/545083433.db2.gz	CRWQZYCUJNRURH-ZCFIWIBFSA-N	-1	0	251.246	-0.242	10	0		CBAERM
CCNC(=O)C[C@@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000725266960	545083627	/nfs/dbraw/zinc/08/36/27/545083627.db2.gz	NXOZZQDMYYOKCB-JGVFFNPUSA-N	-1	0	263.315	-0.352	10	0		CBAERM
CCNC(=O)C[C@H](C(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000725266962	545083707	/nfs/dbraw/zinc/08/37/07/545083707.db2.gz	NXOZZQDMYYOKCB-YUMQZZPRSA-N	-1	0	263.315	-0.352	10	0		CBAERM
O=C([O-])COCC(=O)N1CCOC[C@@H]1C[C@H]1CCOC1	ZINC000725263715	545083760	/nfs/dbraw/zinc/08/37/60/545083760.db2.gz	CLWOEEAFZSUTKT-MNOVXSKESA-N	-1	0	287.312	-0.258	10	0		CBAERM
CC(C)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004545922	278997472	/nfs/dbraw/zinc/99/74/72/278997472.db2.gz	MYFMARDICOWMQP-HTQZYQBOSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CC1(C)C(=O)NCCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	ZINC000262035350	280871751	/nfs/dbraw/zinc/87/17/51/280871751.db2.gz	HEBSSPPTWUBUPB-JGVFFNPUSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1	ZINC000013882332	290022955	/nfs/dbraw/zinc/02/29/55/290022955.db2.gz	JUQMLSGOTNKJKI-VLEAKVRGSA-N	-1	0	268.313	-0.361	10	0		CBAERM
CN1C[C@H](C(=O)N[C@@H]2CCC[C@@H]2C(=O)[O-])CC1=O	ZINC000085321285	290301282	/nfs/dbraw/zinc/30/12/82/290301282.db2.gz	SPWSGEJPQUZGBR-HRDYMLBCSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CO[C@@H](CNC(=O)c1sccc1-n1cnnn1)C(=O)[O-]	ZINC000227278061	293544827	/nfs/dbraw/zinc/54/48/27/293544827.db2.gz	RIZWQNDUBIAZRB-ZETCQYMHSA-N	-1	0	297.296	-0.447	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCNC(=O)C2CC2)C1	ZINC000262183346	294594201	/nfs/dbraw/zinc/59/42/01/294594201.db2.gz	SHZFPHSVOJFGSA-QWRGUYRKSA-N	-1	0	298.339	-0.007	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCS(C)(=O)=O)C1	ZINC000262105440	294594708	/nfs/dbraw/zinc/59/47/08/294594708.db2.gz	FYRSTVJBABCPPR-IUCAKERBSA-N	-1	0	293.341	-0.488	10	0		CBAERM
Cc1cc(C(=O)[O-])nn1-c1ccc(S(N)(=O)=O)cn1	ZINC000063772384	301157518	/nfs/dbraw/zinc/15/75/18/301157518.db2.gz	MHVADKGUJPMYOA-UHFFFAOYSA-N	-1	0	282.281	-0.079	10	0		CBAERM
Cc1ccnc(S(=O)(=O)N2CCNC[C@H]2C(=O)[O-])c1	ZINC000095069194	302281253	/nfs/dbraw/zinc/28/12/53/302281253.db2.gz	MNXMWYISAVIYIM-VIFPVBQESA-N	-1	0	285.325	-0.563	10	0		CBAERM
Cc1oc(C(=O)NC2(C(=O)[O-])CC2)cc1S(N)(=O)=O	ZINC000263148458	302868536	/nfs/dbraw/zinc/86/85/36/302868536.db2.gz	LEYJWDKIQZOIMR-UHFFFAOYSA-N	-1	0	288.281	-0.418	10	0		CBAERM
NC(=O)CC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262325318	303240205	/nfs/dbraw/zinc/24/02/05/303240205.db2.gz	RUCGMUKZOXFZIB-RFZPGFLSSA-N	-1	0	268.191	-0.417	10	0		CBAERM
C[C@H]1NC(=O)CC[C@@H]1NC(=O)NCCCC(=O)[O-]	ZINC000392894876	329062367	/nfs/dbraw/zinc/06/23/67/329062367.db2.gz	CBSILGRYKNOUBA-SFYZADRCSA-N	-1	0	257.290	-0.183	10	0		CBAERM
C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H]1C(=O)[O-]	ZINC000568391761	326997080	/nfs/dbraw/zinc/99/70/80/326997080.db2.gz	MTVRNIQDYMDMAJ-VGMNWLOBSA-N	-1	0	254.286	-0.308	10	0		CBAERM
C[C@@H]1NC(=O)CC[C@H]1NC(=O)NCCCC(=O)[O-]	ZINC000392894872	329062441	/nfs/dbraw/zinc/06/24/41/329062441.db2.gz	CBSILGRYKNOUBA-JGVFFNPUSA-N	-1	0	257.290	-0.183	10	0		CBAERM
COCCS(=O)(=O)N(CC(=O)[O-])CC(F)(F)F	ZINC000092436343	334417099	/nfs/dbraw/zinc/41/70/99/334417099.db2.gz	DHLBSNRJESIQRR-UHFFFAOYSA-N	-1	0	279.236	-0.089	10	0		CBAERM
CC[C@H](NS(=O)(=O)[C@@H]1CCCOC1)C(=O)[O-]	ZINC000309728792	334705357	/nfs/dbraw/zinc/70/53/57/334705357.db2.gz	DWRPEPZGJVISCO-SFYZADRCSA-N	-1	0	251.304	-0.052	10	0		CBAERM
C[C@@H]1[C@H](C)OCCN1S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000380376579	335977900	/nfs/dbraw/zinc/97/79/00/335977900.db2.gz	HXRKKUAXWVNZQW-RQJHMYQMSA-N	-1	0	289.313	-0.094	10	0		CBAERM
C[C@@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N1CCOCC1	ZINC000384486028	336124921	/nfs/dbraw/zinc/12/49/21/336124921.db2.gz	RIUNBVGUVSMLKN-ZJUUUORDSA-N	-1	0	292.357	-0.252	10	0		CBAERM
CCC[C@@H](NC(=O)CS(=O)(=O)CC)C(=O)[O-]	ZINC000134404489	582125061	/nfs/dbraw/zinc/12/50/61/582125061.db2.gz	MUUQAEFYGPFNFR-SSDOTTSWSA-N	-1	0	251.304	-0.209	10	0		CBAERM
CC(C)N(CC(=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1	ZINC000050604159	519637043	/nfs/dbraw/zinc/63/70/43/519637043.db2.gz	VPTVSLFDXOCPIX-SECBINFHSA-N	-1	0	292.357	-0.074	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069485824	574048871	/nfs/dbraw/zinc/04/88/71/574048871.db2.gz	SNFUTDLOCQQRQD-BKPPORCPSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
CCCS(=O)(=O)N1CCC(NC(=O)CC(=O)[O-])CC1	ZINC000050918750	520517957	/nfs/dbraw/zinc/51/79/57/520517957.db2.gz	UTCMOQSBKSHDKW-UHFFFAOYSA-N	-1	0	292.357	-0.219	10	0		CBAERM
CCC[C@@H](NC(=O)CN1CCCS1(=O)=O)C(=O)[O-]	ZINC000262183461	520730904	/nfs/dbraw/zinc/73/09/04/520730904.db2.gz	SLYOABRFHYPOGS-MRVPVSSYSA-N	-1	0	278.330	-0.609	10	0		CBAERM
CCNC(=O)[C@@H](C)n1nnnc1SCC(=O)[O-]	ZINC000049222113	521743949	/nfs/dbraw/zinc/74/39/49/521743949.db2.gz	UAFOZEOQMDKTGU-RXMQYKEDSA-N	-1	0	259.291	-0.453	10	0		CBAERM
COCC[C@H](NC(=O)N1CCC(CO)CC1)C(=O)[O-]	ZINC000052787071	521959400	/nfs/dbraw/zinc/95/94/00/521959400.db2.gz	TXZUDWGYCYIAJD-JTQLQIEISA-N	-1	0	274.317	-0.110	10	0		CBAERM
COCC[C@H](NC(=O)N1CCC[C@@H]1C(N)=O)C(=O)[O-]	ZINC000052787055	521959552	/nfs/dbraw/zinc/95/95/52/521959552.db2.gz	AGAOBCWUQKYEJW-JGVFFNPUSA-N	-1	0	273.289	-0.865	10	0		CBAERM
COCC[C@H](NC(=O)c1cnn(C)c1C)C(=O)[O-]	ZINC000052784064	521972731	/nfs/dbraw/zinc/97/27/31/521972731.db2.gz	DATQNIZTLQJHKA-VIFPVBQESA-N	-1	0	255.274	-0.052	10	0		CBAERM
COCC[C@H](NS(=O)(=O)c1cn[nH]c1)C(=O)[O-]	ZINC000052785973	521977487	/nfs/dbraw/zinc/97/74/87/521977487.db2.gz	HLEKTZXXKJZCCE-ZETCQYMHSA-N	-1	0	263.275	-0.822	10	0		CBAERM
COC(=O)CCS(=O)(=O)N1CC[C@@](C)(C(=O)[O-])C1	ZINC000062925001	523107596	/nfs/dbraw/zinc/10/75/96/523107596.db2.gz	BARRIDBGDUUZTN-SNVBAGLBSA-N	-1	0	279.314	-0.324	10	0		CBAERM
COCCCNC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000049283119	523328789	/nfs/dbraw/zinc/32/87/89/523328789.db2.gz	KRYCVGLJBXGOAX-ZETCQYMHSA-N	-1	0	267.303	-0.973	10	0		CBAERM
CC[C@]1(C(=O)[O-])CCN(C(=O)[C@H](C)NC(N)=O)C1	ZINC000062914920	523550823	/nfs/dbraw/zinc/55/08/23/523550823.db2.gz	MZFGHVDGTRBZQH-CPCISQLKSA-N	-1	0	257.290	-0.244	10	0		CBAERM
COCCN(CC(=O)[O-])c1ncnc2nc[nH]c21	ZINC000049607141	523667764	/nfs/dbraw/zinc/66/77/64/523667764.db2.gz	GTXIXAHUYPGQPC-UHFFFAOYSA-N	-1	0	251.246	-0.110	10	0		CBAERM
CN(c1nccnc1C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000054534284	523669928	/nfs/dbraw/zinc/66/99/28/523669928.db2.gz	OLVKVLDPGMKJKX-SSDOTTSWSA-N	-1	0	271.298	-0.202	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)N2CCC[C@@H]2CO)C1	ZINC000048865920	523764358	/nfs/dbraw/zinc/76/43/58/523764358.db2.gz	ULKCKEPNECRENH-OPRDCNLKSA-N	-1	0	272.301	-0.263	10	0		CBAERM
CNC(=O)[C@@H]1CCCN1C(=O)N[C@H](C(=O)[O-])C1CC1	ZINC000054525359	524082434	/nfs/dbraw/zinc/08/24/34/524082434.db2.gz	PTJHHFRUNFXOSL-IUCAKERBSA-N	-1	0	269.301	-0.230	10	0		CBAERM
Cc1c(C(=O)[O-])nnn1CC(=O)NC(=O)NC(C)C	ZINC000050214806	525667985	/nfs/dbraw/zinc/66/79/85/525667985.db2.gz	YLDWYSXDLRQMAA-UHFFFAOYSA-N	-1	0	269.261	-0.481	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)NCc1nccs1)C(=O)[O-]	ZINC000049539745	525848245	/nfs/dbraw/zinc/84/82/45/525848245.db2.gz	JGXOUQHHPBKKCS-IYSWYEEDSA-N	-1	0	259.287	-0.224	10	0		CBAERM
C[C@H](C(=O)[O-])[S@@](=O)CC(=O)NC1CCOCC1	ZINC000062769271	526184785	/nfs/dbraw/zinc/18/47/85/526184785.db2.gz	FBURYFKATZEQLV-IWEMQMMOSA-N	-1	0	263.315	-0.497	10	0		CBAERM
O=C([O-])[C@H](CCO)NC(=O)NCc1nccs1	ZINC000049539936	526300888	/nfs/dbraw/zinc/30/08/88/526300888.db2.gz	ZCCRCUUGTBXVDG-LURJTMIESA-N	-1	0	259.287	-0.222	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)N1CC[C@H](O)C1	ZINC000061712875	526307974	/nfs/dbraw/zinc/30/79/74/526307974.db2.gz	MEJSKANMOOQJCU-IUCAKERBSA-N	-1	0	268.273	-0.818	10	0		CBAERM
Cc1nccc(Cn2c(=O)[nH]nc2SCC(=O)[O-])n1	ZINC000061591934	527344292	/nfs/dbraw/zinc/34/42/92/527344292.db2.gz	USZCBBRNZHNDGF-UHFFFAOYSA-N	-1	0	281.297	-0.105	10	0		CBAERM
Nc1nc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])cs1	ZINC000055188158	527543937	/nfs/dbraw/zinc/54/39/37/527543937.db2.gz	DXAVAKQLCHQJQC-XINAWCOVSA-N	-1	0	257.271	-0.615	10	0		CBAERM
O=C([O-])CN1CCN(S(=O)(=O)C[C@H]2CCCO2)CC1	ZINC000063155474	527611345	/nfs/dbraw/zinc/61/13/45/527611345.db2.gz	MPERNGBQSYYVMK-SNVBAGLBSA-N	-1	0	292.357	-0.803	10	0		CBAERM
O=C([O-])Cn1nc(C(=O)N2CCCC2)ccc1=O	ZINC000045949793	527642975	/nfs/dbraw/zinc/64/29/75/527642975.db2.gz	QOAQLMAVYIPBBC-UHFFFAOYSA-N	-1	0	251.242	-0.436	10	0		CBAERM
O=C([O-])[C@@H](CCO)NC(=O)NCc1nccs1	ZINC000049539937	527644155	/nfs/dbraw/zinc/64/41/55/527644155.db2.gz	ZCCRCUUGTBXVDG-ZCFIWIBFSA-N	-1	0	259.287	-0.222	10	0		CBAERM
O=C([O-])[C@@H](NC(=O)NCCN1CCOCC1)C1CC1	ZINC000054524466	527651486	/nfs/dbraw/zinc/65/14/86/527651486.db2.gz	FCRPRASSEIITRO-JTQLQIEISA-N	-1	0	271.317	-0.519	10	0		CBAERM
COCCOC1CN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C1	ZINC000262271705	536899249	/nfs/dbraw/zinc/89/92/49/536899249.db2.gz	YMMLXOYAJMTCIM-NXEZZACHSA-N	-1	0	257.286	-0.029	10	0		CBAERM
[NH3+][C@H](CS[C@@H]1C[C@@H](O)C=C[C@@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000012495916	560212307	/nfs/dbraw/zinc/21/23/07/560212307.db2.gz	SPXVLTDISXZSFM-PRKAOEEVSA-N	-1	0	291.325	-0.973	10	0	endogenous,in-vitro	CBAERM
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034383085	571751944	/nfs/dbraw/zinc/75/19/44/571751944.db2.gz	ADHNYKZHPOEULM-RQJHMYQMSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
[NH3+][C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000032839149	571745549	/nfs/dbraw/zinc/74/55/49/571745549.db2.gz	KDGAYJIGGCDHPH-NXEZZACHSA-N	-1	0	280.280	-0.400	10	0	endogenous,in-man	CBAERM
CSCC[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000050027251	571766986	/nfs/dbraw/zinc/76/69/86/571766986.db2.gz	DYDKXJWQCIVTMR-RITPCOANSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
COC[C@H](C)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000103663194	582112990	/nfs/dbraw/zinc/11/29/90/582112990.db2.gz	OEXHGBSCQWHDSX-QMMMGPOBSA-N	-1	0	250.320	-0.274	10	0		CBAERM
C[C@@H](CNS(=O)(=O)CCS(C)(=O)=O)CC(=O)[O-]	ZINC000147291792	582126468	/nfs/dbraw/zinc/12/64/68/582126468.db2.gz	UPKACWLFVMCNCU-SSDOTTSWSA-N	-1	0	287.359	-0.939	10	0		CBAERM
O=C([O-])[C@@H]1CCCCN1C(=O)[C@@H]1CC(=O)NC(=O)N1	ZINC000210699060	582127319	/nfs/dbraw/zinc/12/73/19/582127319.db2.gz	AMVNQJZWOMMLCM-BQBZGAKWSA-N	-1	0	269.257	-0.950	10	0		CBAERM
CN1CCO[C@@H](CN=c2nn[n-]n2Cc2ccccc2)C1	ZINC000892141954	584605756	/nfs/dbraw/zinc/60/57/56/584605756.db2.gz	XDLVUBWBPAEKCM-ZDUSSCGKSA-N	-1	0	288.355	-0.114	10	0		CBAERM
CC(=O)N[C@H]1CCCN(C(=O)COCC(=O)[O-])C1	ZINC000041073459	656006710	/nfs/dbraw/zinc/00/67/10/656006710.db2.gz	FDCQAAACGBMKDN-VIFPVBQESA-N	-1	0	258.274	-0.785	10	0		CBAERM
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)[N-]OC	ZINC000042003742	656007450	/nfs/dbraw/zinc/00/74/50/656007450.db2.gz	IFLQMMVTHKMMPN-MRVPVSSYSA-N	-1	0	250.320	-0.132	10	0		CBAERM
COC[C@@H]1CCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])C1	ZINC000081107140	656048764	/nfs/dbraw/zinc/04/87/64/656048764.db2.gz	VUOMRTNCUNJKGR-OPRDCNLKSA-N	-1	0	272.301	-0.406	10	0		CBAERM
CCC[C@H](NC(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC000096751974	656064298	/nfs/dbraw/zinc/06/42/98/656064298.db2.gz	WJMNJUWRKQGUTP-QMMMGPOBSA-N	-1	0	283.284	-0.933	10	0		CBAERM
Cc1ccc(N)cc1S(=O)(=O)[N-]c1nnn(C)n1	ZINC000127031450	656068378	/nfs/dbraw/zinc/06/83/78/656068378.db2.gz	DKGXEOQQAHQQAA-UHFFFAOYSA-N	-1	0	268.302	-0.098	10	0		CBAERM
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)COC	ZINC000153805965	656072049	/nfs/dbraw/zinc/07/20/49/656072049.db2.gz	KLLBOOSLMBPVGK-MRVPVSSYSA-N	-1	0	252.336	-0.028	10	0		CBAERM
C[C@H]1OCC[C@@H]1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000156549562	656075000	/nfs/dbraw/zinc/07/50/00/656075000.db2.gz	JOKSJUVKQBKPQT-LURQLKTLSA-N	-1	0	258.274	-0.607	10	0		CBAERM
COC(=O)[C@H]1CCCN(C(=O)COCC(=O)[O-])C1	ZINC000156850761	656075567	/nfs/dbraw/zinc/07/55/67/656075567.db2.gz	JNYLLWMKHCVFAG-QMMMGPOBSA-N	-1	0	259.258	-0.501	10	0		CBAERM
C[C@H]1OCC[C@H]1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000156549288	656075547	/nfs/dbraw/zinc/07/55/47/656075547.db2.gz	JOKSJUVKQBKPQT-FNCVBFRFSA-N	-1	0	258.274	-0.607	10	0		CBAERM
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Cn1nccc1N1CCC[C@H](NC(=O)CCC(=O)[O-])C1=O	ZINC000262331128	352415981	/nfs/dbraw/zinc/41/59/81/352415981.db2.gz	DWPQSTFNSWNRPD-VIFPVBQESA-N	-1	0	294.311	-0.104	10	0		CBAERM
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CN(C)C(=O)N1CC[C@H](N2C[C@H](C(=O)[O-])CC2=O)C1	ZINC000170312039	372828679	/nfs/dbraw/zinc/82/86/79/372828679.db2.gz	VDVNKQHVYMMZEJ-BDAKNGLRSA-N	-1	0	269.301	-0.325	10	0		CBAERM
C[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])[C@@H](C)CO1	ZINC000225300514	372877229	/nfs/dbraw/zinc/87/72/29/372877229.db2.gz	WDEDPQYZYCYWMZ-NKWVEPMBSA-N	-1	0	289.313	-0.094	10	0		CBAERM
COC[C@@]1(C(=O)[O-])CCCN1C(=O)Cn1cccn1	ZINC000643852756	374453551	/nfs/dbraw/zinc/45/35/51/374453551.db2.gz	KSRRJQIRIGIALX-GFCCVEGCSA-N	-1	0	267.285	-0.025	10	0		CBAERM
COC[C@]1(C(=O)[O-])CCCN1Cc1nnnn1C	ZINC000643878480	374456011	/nfs/dbraw/zinc/45/60/11/374456011.db2.gz	VIUVKZVNSNYHJP-JTQLQIEISA-N	-1	0	255.278	-0.724	10	0		CBAERM
CCN1C[C@H](C(=O)N2C[C@H](OC)C[C@H]2C(=O)[O-])CC1=O	ZINC000252432072	189973804	/nfs/dbraw/zinc/97/38/04/189973804.db2.gz	VLNGGHJFAOOZDJ-BBBLOLIVSA-N	-1	0	284.312	-0.445	10	0		CBAERM
C[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])[C@@H]1CCCO1	ZINC000645952058	374717236	/nfs/dbraw/zinc/71/72/36/374717236.db2.gz	GJJCAVHLBZQJHU-GUBZILKMSA-N	-1	0	292.357	-0.063	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000645973287	374720349	/nfs/dbraw/zinc/72/03/49/374720349.db2.gz	QIXIQHFJOJCEMF-CIUDSAMLSA-N	-1	0	278.330	-0.453	10	0		CBAERM
O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1CCCOC1	ZINC000645963770	374721330	/nfs/dbraw/zinc/72/13/30/374721330.db2.gz	QCNYXYRAPLIKPC-BDAKNGLRSA-N	-1	0	278.330	-0.451	10	0		CBAERM
Cn1cc(CCNC(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)cn1	ZINC000222747431	248164227	/nfs/dbraw/zinc/16/42/27/248164227.db2.gz	VPAKIGRKYYPUMA-VHSXEESVSA-N	-1	0	267.285	-0.289	10	0		CBAERM
O=C([O-])[C@H]1CSCCN1S(=O)(=O)C1CC1	ZINC000126455572	304201585	/nfs/dbraw/zinc/20/15/85/304201585.db2.gz	WNNNJPRNQKRJHV-SSDOTTSWSA-N	-1	0	251.329	-0.019	10	0		CBAERM
CCCCN(CCO)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000042496141	184556142	/nfs/dbraw/zinc/55/61/42/184556142.db2.gz	KAZDLQLDFLOZBK-IUCAKERBSA-N	-1	0	262.306	-0.376	10	0		CBAERM
O=C([O-])c1cccc(C(=O)N[C@@H]2CCCNC2=O)n1	ZINC000050392717	304257149	/nfs/dbraw/zinc/25/71/49/304257149.db2.gz	FXOYBWLTOJXHLC-SSDOTTSWSA-N	-1	0	263.253	-0.212	10	0		CBAERM
O=C([O-])c1coc(C(=O)N[C@@H]2CCCNC2=O)c1	ZINC000228144854	304281050	/nfs/dbraw/zinc/28/10/50/304281050.db2.gz	YHRJMGPTGTWIHX-SSDOTTSWSA-N	-1	0	252.226	-0.014	10	0		CBAERM
Cn1c(=O)cc(N2CCC[C@@H](C(=O)[O-])C2)[nH]c1=O	ZINC000070458340	134949300	/nfs/dbraw/zinc/94/93/00/134949300.db2.gz	MEXLXZDVCFRXJS-SSDOTTSWSA-N	-1	0	253.258	-0.625	10	0		CBAERM
C[C@H](c1ccccn1)S(=O)(=O)N1CCNC[C@@H]1C(=O)[O-]	ZINC000095068099	299659002	/nfs/dbraw/zinc/65/90/02/299659002.db2.gz	IIFDAHKDBBSACU-MWLCHTKSSA-N	-1	0	299.352	-0.169	10	0		CBAERM
CCOCCOCC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-]	ZINC000262214951	286101173	/nfs/dbraw/zinc/10/11/73/286101173.db2.gz	YRPQZGLBSISZNB-VHSXEESVSA-N	-1	0	275.301	-0.260	10	0		CBAERM
CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	ZINC000262252612	286983905	/nfs/dbraw/zinc/98/39/05/286983905.db2.gz	WYOHFNLPXAVYLC-DJLDLDEBSA-N	-1	0	254.286	-0.166	10	0		CBAERM
C[C@@H]1CN(C(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)CCS1(=O)=O	ZINC000263553373	296884752	/nfs/dbraw/zinc/88/47/52/296884752.db2.gz	MNWJNPLEEUJONT-HRDYMLBCSA-N	-1	0	289.353	-0.011	10	0		CBAERM
[NH3+]CCC[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000006360470	170195163	/nfs/dbraw/zinc/19/51/63/170195163.db2.gz	UXZAXFPFSQRZOZ-NKWVEPMBSA-N	-1	0	262.262	-0.914	10	0	endogenous,in-man	CBAERM
CCCN(CCC)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000036969445	411624998	/nfs/dbraw/zinc/62/49/98/411624998.db2.gz	QHLTUMMWXSEZEY-RKDXNWHRSA-N	-1	0	282.362	-0.223	10	0		CBAERM
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)CCC(=O)[O-]	ZINC000011569101	170420987	/nfs/dbraw/zinc/42/09/87/170420987.db2.gz	SUZLPNWRHOYZIW-MRVPVSSYSA-N	-1	0	299.370	-0.700	10	0		CBAERM
CCCS(=O)(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000019409729	170788638	/nfs/dbraw/zinc/78/86/38/170788638.db2.gz	SUOAZBDNJAEITG-SSDOTTSWSA-N	-1	0	287.359	-0.796	10	0		CBAERM
COc1ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)c(O)c1	ZINC000019425832	170794738	/nfs/dbraw/zinc/79/47/38/170794738.db2.gz	HYXWZSQRCYKPPG-LHLIQPBNSA-N	-1	0	269.253	-0.035	10	0		CBAERM
C[C@H](NC(=O)NCC(=O)N1CCCCC1)C(=O)[O-]	ZINC000019816627	170881230	/nfs/dbraw/zinc/88/12/30/170881230.db2.gz	KKPBGWPMJLCJBT-QMMMGPOBSA-N	-1	0	257.290	-0.229	10	0		CBAERM
CCCS(=O)(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000020183694	171046422	/nfs/dbraw/zinc/04/64/22/171046422.db2.gz	NKDJDNGWHZXYGB-UHFFFAOYSA-N	-1	0	264.347	-0.182	10	0		CBAERM
CCCS(=O)(=O)N1CCN(C(=O)CCC(=O)[O-])CC1	ZINC000020183673	171046707	/nfs/dbraw/zinc/04/67/07/171046707.db2.gz	QSZATOXKVUWHTN-UHFFFAOYSA-N	-1	0	292.357	-0.265	10	0		CBAERM
Cn1cccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020215402	171077577	/nfs/dbraw/zinc/07/75/77/171077577.db2.gz	SKPQMCUGLHXBIQ-MRVPVSSYSA-N	-1	0	288.325	-0.357	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000020215862	171077781	/nfs/dbraw/zinc/07/77/81/171077781.db2.gz	SOWYKQFWNAWHSH-BDAKNGLRSA-N	-1	0	267.285	-0.303	10	0		CBAERM
O=C([O-])[C@@H]1CCCCN1C(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000020244611	171097476	/nfs/dbraw/zinc/09/74/76/171097476.db2.gz	WUOXAIDEKDKSFR-ZETCQYMHSA-N	-1	0	267.241	-0.858	10	0		CBAERM
O=C([O-])[C@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]c2=O)C1	ZINC000020244607	171097556	/nfs/dbraw/zinc/09/75/56/171097556.db2.gz	VCHHDSNSMKVQCB-LURJTMIESA-N	-1	0	267.241	-1.000	10	0		CBAERM
CCOC(=O)N1CCC(NS(=O)(=O)CC(=O)[O-])CC1	ZINC000020245624	171098827	/nfs/dbraw/zinc/09/88/27/171098827.db2.gz	JCWAUZSJESWQNG-UHFFFAOYSA-N	-1	0	294.329	-0.389	10	0		CBAERM
CC(C)C[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000020258185	171113203	/nfs/dbraw/zinc/11/32/03/171113203.db2.gz	CUZMNSNJGKOBCS-SSDOTTSWSA-N	-1	0	253.258	-0.001	10	0		CBAERM
CSCC[C@@H](NC(=O)Cn1cncn1)C(=O)[O-]	ZINC000020258265	171113345	/nfs/dbraw/zinc/11/33/45/171113345.db2.gz	NJHHVFWLULJUDE-SSDOTTSWSA-N	-1	0	258.303	-0.399	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)C1=COCCO1	ZINC000020258441	171113915	/nfs/dbraw/zinc/11/39/15/171113915.db2.gz	NWXSFUNEICQGQD-QMMMGPOBSA-N	-1	0	267.241	-0.590	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSC(=O)N1	ZINC000020258420	171113979	/nfs/dbraw/zinc/11/39/79/171113979.db2.gz	FUUXLONKJYPOOC-NKWVEPMBSA-N	-1	0	284.297	-0.653	10	0		CBAERM
CC[C@H](C)[C@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000020258994	171114305	/nfs/dbraw/zinc/11/43/05/171114305.db2.gz	YXPZPOVSGVHYPJ-RCOVLWMOSA-N	-1	0	253.258	-0.001	10	0		CBAERM
Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])n1C	ZINC000020259214	171114756	/nfs/dbraw/zinc/11/47/56/171114756.db2.gz	JSVHJLVSWRZRAB-SSDOTTSWSA-N	-1	0	253.258	-0.608	10	0		CBAERM
O=C([O-])[C@H]1CSCN1C(=O)CCn1ccnn1	ZINC000020259759	171115986	/nfs/dbraw/zinc/11/59/86/171115986.db2.gz	FQEBCDJKNASZGC-SSDOTTSWSA-N	-1	0	256.287	-0.346	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCn2cccn2)C1	ZINC000020259830	171116009	/nfs/dbraw/zinc/11/60/09/171116009.db2.gz	PQYVIRJAKBVSDQ-VHSXEESVSA-N	-1	0	267.285	-0.026	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CSC(=O)N2)C1	ZINC000020259831	171116096	/nfs/dbraw/zinc/11/60/96/171116096.db2.gz	SZNCGLQVMFMJRU-VQVTYTSYSA-N	-1	0	274.298	-0.488	10	0		CBAERM
O=C([O-])[C@@H]1CSCN1C(=O)CCn1cncn1	ZINC000020259768	171116159	/nfs/dbraw/zinc/11/61/59/171116159.db2.gz	DOZYINGXMJKEPC-ZETCQYMHSA-N	-1	0	256.287	-0.346	10	0		CBAERM
CCN(CC)C(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421008	171186418	/nfs/dbraw/zinc/18/64/18/171186418.db2.gz	DNMYQDOSSNSPEN-SSDOTTSWSA-N	-1	0	251.304	-0.257	10	0		CBAERM
C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)CC(=O)[O-]	ZINC000020421052	171186790	/nfs/dbraw/zinc/18/67/90/171186790.db2.gz	XSSVPBVMAZLELK-ZETCQYMHSA-N	-1	0	263.315	-0.067	10	0		CBAERM
C[C@H](C(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)N1CCOCC1	ZINC000020421371	171187281	/nfs/dbraw/zinc/18/72/81/171187281.db2.gz	OZSJMMVQEOLSPI-JGVFFNPUSA-N	-1	0	279.314	-0.878	10	0		CBAERM
CCNC(=O)NC(=O)[C@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421515	171187529	/nfs/dbraw/zinc/18/75/29/171187529.db2.gz	YQPMWLIRSDSHFK-LURJTMIESA-N	-1	0	280.302	-0.890	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)N1C(=O)CCCC1=O	ZINC000020423162	171189951	/nfs/dbraw/zinc/18/99/51/171189951.db2.gz	HCVBSFBMXNQVLP-MRVPVSSYSA-N	-1	0	251.242	-0.056	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccn1	ZINC000020597146	171265914	/nfs/dbraw/zinc/26/59/14/171265914.db2.gz	JSYWTVBXIBJKQP-NXEZZACHSA-N	-1	0	250.254	-0.330	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccn1	ZINC000020597144	171266038	/nfs/dbraw/zinc/26/60/38/171266038.db2.gz	JSYWTVBXIBJKQP-ZJUUUORDSA-N	-1	0	250.254	-0.330	10	0		CBAERM
COC(=O)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000021814359	171331847	/nfs/dbraw/zinc/33/18/47/171331847.db2.gz	CSBVSALOCZZDMC-UHFFFAOYSA-N	-1	0	291.256	-0.025	10	0		CBAERM
Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000021948732	171338608	/nfs/dbraw/zinc/33/86/08/171338608.db2.gz	CLJWDIYGTGJIJJ-NKWVEPMBSA-N	-1	0	277.302	-0.861	10	0		CBAERM
CS(=O)(=O)c1cccc(C(=O)N[C@H](CO)C(=O)[O-])c1	ZINC000021961377	171342769	/nfs/dbraw/zinc/34/27/69/171342769.db2.gz	KOAALMLDJWNJFO-SECBINFHSA-N	-1	0	287.293	-0.735	10	0		CBAERM
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCNC(=O)C1	ZINC000021968505	171343915	/nfs/dbraw/zinc/34/39/15/171343915.db2.gz	MHTCLYSPPSENMY-DTWKUNHWSA-N	-1	0	254.286	-0.164	10	0		CBAERM
Nc1cccc(NC(=O)Cn2[n-]c(=O)ccc2=O)c1	ZINC000022161768	171364365	/nfs/dbraw/zinc/36/43/65/171364365.db2.gz	VFVLTDYPYFUDRO-UHFFFAOYSA-N	-1	0	260.253	-0.243	10	0		CBAERM
CC(C)(NC(=O)NCC(=O)N1CCCC1)C(=O)[O-]	ZINC000022166325	171365815	/nfs/dbraw/zinc/36/58/15/171365815.db2.gz	CPOWLIIBSLDLJA-UHFFFAOYSA-N	-1	0	257.290	-0.229	10	0		CBAERM
CC[C@H](NC(=O)CNC(=O)c1ccco1)C(=O)[O-]	ZINC000035097804	171975850	/nfs/dbraw/zinc/97/58/50/171975850.db2.gz	XBPFYOGAISEKEY-ZETCQYMHSA-N	-1	0	254.242	-0.011	10	0		CBAERM
C[C@H](NS(=O)(=O)c1ccsc1C(=O)[O-])C(N)=O	ZINC000035149756	172012209	/nfs/dbraw/zinc/01/22/09/172012209.db2.gz	NCCXDVDMPKCJRQ-BYPYZUCNSA-N	-1	0	278.311	-0.402	10	0		CBAERM
C[C@@H](C(N)=O)N1C(=O)c2ccc(C(=O)[O-])cc2S1(=O)=O	ZINC000035149869	172012268	/nfs/dbraw/zinc/01/22/68/172012268.db2.gz	MDRINUQUDNAOJA-YFKPBYRVSA-N	-1	0	298.276	-0.597	10	0		CBAERM
C[C@H](O)CNC(=O)Cc1csc([N-]S(C)(=O)=O)n1	ZINC000035203091	172046992	/nfs/dbraw/zinc/04/69/92/172046992.db2.gz	XPBCBKKVORDYBI-LURJTMIESA-N	-1	0	293.370	-0.446	10	0		CBAERM
C[C@H](CO)NC(=O)Cc1csc([N-]S(C)(=O)=O)n1	ZINC000035204974	172048520	/nfs/dbraw/zinc/04/85/20/172048520.db2.gz	QRBSHVBDSSNJIM-ZCFIWIBFSA-N	-1	0	293.370	-0.446	10	0		CBAERM
CNC(=O)NC(=O)[C@@H](C)N1CCCC[C@@H]1C(=O)[O-]	ZINC000035297299	172111094	/nfs/dbraw/zinc/11/10/94/172111094.db2.gz	HHKXSYUBKWIYFE-HTQZYQBOSA-N	-1	0	257.290	-0.230	10	0		CBAERM
C[C@H](C(=O)N1CCOCC1)N1CCC[C@@H]1C(=O)[O-]	ZINC000035300507	172114326	/nfs/dbraw/zinc/11/43/26/172114326.db2.gz	LYSHNYIBVCNVNR-NXEZZACHSA-N	-1	0	256.302	-0.217	10	0		CBAERM
NC(=O)c1ccccc1NC(=O)CNCC(=O)[O-]	ZINC000035385081	172167360	/nfs/dbraw/zinc/16/73/60/172167360.db2.gz	MBWKAIDIBLEAAY-UHFFFAOYSA-N	-1	0	251.242	-0.602	10	0		CBAERM
CCN(CC(=O)NC(C)C)C(=O)CN[C@H](C)C(=O)[O-]	ZINC000035387239	172168741	/nfs/dbraw/zinc/16/87/41/172168741.db2.gz	PKBHAJUNMUBSMZ-SECBINFHSA-N	-1	0	273.333	-0.578	10	0		CBAERM
CC(C)(C)[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000035390150	172173129	/nfs/dbraw/zinc/17/31/29/172173129.db2.gz	IFQWDROHPTUBPK-ZCFIWIBFSA-N	-1	0	269.257	-0.708	10	0		CBAERM
CC[C@@H](NC(=O)[C@H](CC(C)C)NS(C)(=O)=O)C(=O)[O-]	ZINC000035409376	172180025	/nfs/dbraw/zinc/18/00/25/172180025.db2.gz	SWCKCUCYFZNLJK-BDAKNGLRSA-N	-1	0	294.373	-0.070	10	0		CBAERM
CC[C@@H](NC(=O)[C@H](CCSC)NC(N)=O)C(=O)[O-]	ZINC000035409390	172180099	/nfs/dbraw/zinc/18/00/99/172180099.db2.gz	DXUZJUFMAKKPQY-RQJHMYQMSA-N	-1	0	277.346	-0.244	10	0		CBAERM
CCCS(=O)(=O)N[C@@H](C)C(=O)N[C@H](CC)C(=O)[O-]	ZINC000035409551	172180146	/nfs/dbraw/zinc/18/01/46/172180146.db2.gz	JVTZPBIWOYHZDQ-JGVFFNPUSA-N	-1	0	280.346	-0.316	10	0		CBAERM
CC[C@H](NC(=O)[C@H](CC(C)C)NS(C)(=O)=O)C(=O)[O-]	ZINC000035409375	172180151	/nfs/dbraw/zinc/18/01/51/172180151.db2.gz	SWCKCUCYFZNLJK-IUCAKERBSA-N	-1	0	294.373	-0.070	10	0		CBAERM
Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)NC[C@@H](C)O	ZINC000035659087	172334353	/nfs/dbraw/zinc/33/43/53/172334353.db2.gz	IPMCANYIGBWTAN-ZCFIWIBFSA-N	-1	0	291.329	-0.756	10	0		CBAERM
Cc1cnc(C(=O)N2CCN(CC(=O)[O-])CC2)cn1	ZINC000035680316	172351691	/nfs/dbraw/zinc/35/16/91/172351691.db2.gz	FUVRLJVYEPHDGR-UHFFFAOYSA-N	-1	0	264.285	-0.373	10	0		CBAERM
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COCCOCC(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000035680924	172352679	/nfs/dbraw/zinc/35/26/79/172352679.db2.gz	UFSPYZRMNRHUSI-UHFFFAOYSA-N	-1	0	274.317	-0.732	10	0		CBAERM
Cc1cc(S(=O)(=O)N[C@H](C)C(N)=O)sc1C(=O)[O-]	ZINC000035794389	172419951	/nfs/dbraw/zinc/41/99/51/172419951.db2.gz	MLDYRDLPMVCAMX-RXMQYKEDSA-N	-1	0	292.338	-0.093	10	0		CBAERM
Cc1n[nH]c(C)c1NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000036733814	172664796	/nfs/dbraw/zinc/66/47/96/172664796.db2.gz	RAMXXKBMIFYXIR-UHFFFAOYSA-N	-1	0	263.257	-0.072	10	0		CBAERM
CCC[C@@H](NC(=O)[C@H]1CC(=O)N(CCOC)C1)C(=O)[O-]	ZINC000036837090	172740811	/nfs/dbraw/zinc/74/08/11/172740811.db2.gz	WOENDOBURUBAIE-VHSXEESVSA-N	-1	0	286.328	-0.149	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)c1cn2ccccc2n1)C(=O)[O-]	ZINC000036972175	172839778	/nfs/dbraw/zinc/83/97/78/172839778.db2.gz	FYEZGLNTKFQGSE-GMSGAONNSA-N	-1	0	263.253	-0.102	10	0		CBAERM
C[C@@H](SCC(=O)N1CCC[C@@H](C(N)=O)C1)C(=O)[O-]	ZINC000037417455	173194555	/nfs/dbraw/zinc/19/45/55/173194555.db2.gz	VJSCYKSNLCYNIR-HTQZYQBOSA-N	-1	0	274.342	-0.083	10	0		CBAERM
C[C@H](NC(=O)Cn1nnc(-c2cccs2)n1)C(=O)[O-]	ZINC000037434648	173205429	/nfs/dbraw/zinc/20/54/29/173205429.db2.gz	XCFLOEOCHCESJK-LURJTMIESA-N	-1	0	281.297	-0.009	10	0		CBAERM
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CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)CC(=O)[O-]	ZINC000037438362	173208544	/nfs/dbraw/zinc/20/85/44/173208544.db2.gz	ZESLKVBDPKYAKL-SECBINFHSA-N	-1	0	292.357	-0.266	10	0		CBAERM
Cc1nc(CC(=O)N[C@@H](CC(N)=O)C(=O)[O-])cs1	ZINC000037450127	173216597	/nfs/dbraw/zinc/21/65/97/173216597.db2.gz	CDFRDKOMQSUGKL-ZETCQYMHSA-N	-1	0	271.298	-0.561	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-]	ZINC000037450114	173216921	/nfs/dbraw/zinc/21/69/21/173216921.db2.gz	BJIFOSIDKJDVFJ-SECBINFHSA-N	-1	0	266.253	-0.763	10	0		CBAERM
Cc1nn(C)c(Cl)c1/C=C/C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000037451624	173217522	/nfs/dbraw/zinc/21/75/22/173217522.db2.gz	QJHDYCUKPBRTAG-RTMURIBGSA-N	-1	0	287.703	-0.043	10	0		CBAERM
NC(=O)Nc1ccc(C(=O)N[C@@H](CO)C(=O)[O-])cc1	ZINC000037451414	173217528	/nfs/dbraw/zinc/21/75/28/173217528.db2.gz	PCDOAPARJQYDAM-QMMMGPOBSA-N	-1	0	267.241	-0.648	10	0		CBAERM
NC(=O)CSCCC(=O)N1CSC[C@@H]1C(=O)[O-]	ZINC000037454614	173219525	/nfs/dbraw/zinc/21/95/25/173219525.db2.gz	QYRZMAVOKHAUOS-ZCFIWIBFSA-N	-1	0	278.355	-0.419	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	ZINC000037455341	173220302	/nfs/dbraw/zinc/22/03/02/173220302.db2.gz	HQJSKJOCJKOKIJ-HRDYMLBCSA-N	-1	0	291.325	-0.878	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCSCC(N)=O)C1	ZINC000037455421	173220606	/nfs/dbraw/zinc/22/06/06/173220606.db2.gz	AOUNCHWUPCNUNJ-JGVFFNPUSA-N	-1	0	290.341	-0.705	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCSCC(N)=O)C1	ZINC000037455425	173220665	/nfs/dbraw/zinc/22/06/65/173220665.db2.gz	AOUNCHWUPCNUNJ-YUMQZZPRSA-N	-1	0	290.341	-0.705	10	0		CBAERM
COC(=O)c1ccc(N2C[C@H](O)C[C@@H]2C(=O)[O-])nn1	ZINC000037526782	173250390	/nfs/dbraw/zinc/25/03/90/173250390.db2.gz	NDGWBLGDUTXVGA-HTRCEHHLSA-N	-1	0	267.241	-0.713	10	0		CBAERM
NC(=O)c1ccc([N-]S(=O)(=O)c2c[nH]nc2N)cc1	ZINC000037558282	173269995	/nfs/dbraw/zinc/26/99/95/173269995.db2.gz	KGTGKLYHOVNCHD-UHFFFAOYSA-N	-1	0	281.297	-0.108	10	0		CBAERM
CC[C@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000037732032	173652727	/nfs/dbraw/zinc/65/27/27/173652727.db2.gz	PVWUBCMUPWJQMO-ZETCQYMHSA-N	-1	0	289.313	-0.093	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)c1ncccc1O)C(=O)[O-]	ZINC000037760210	173687668	/nfs/dbraw/zinc/68/76/68/173687668.db2.gz	LQWHWHFYWMWMCF-LURJTMIESA-N	-1	0	267.241	-0.764	10	0		CBAERM
CN(Cc1ccc(C(N)=O)cc1)S(=O)(=O)CC(=O)[O-]	ZINC000037836376	173793962	/nfs/dbraw/zinc/79/39/62/173793962.db2.gz	DQPNUBPTJJVLCE-UHFFFAOYSA-N	-1	0	286.309	-0.368	10	0		CBAERM
CCCN(CC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1	ZINC000038021914	174002030	/nfs/dbraw/zinc/00/20/30/174002030.db2.gz	SJZOQLAXHVILEB-JTQLQIEISA-N	-1	0	285.344	-0.493	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)c1cc(=O)[nH]c(=O)[nH]1	ZINC000038022351	174003345	/nfs/dbraw/zinc/00/33/45/174003345.db2.gz	UWGHQYMUCHMRPM-UHFFFAOYSA-N	-1	0	255.230	-0.588	10	0		CBAERM
C[C@@H](NC(N)=O)C(=O)N1CCCC[C@H]1CC(=O)[O-]	ZINC000038025338	174009923	/nfs/dbraw/zinc/00/99/23/174009923.db2.gz	BINDCFKQDSMLDF-SFYZADRCSA-N	-1	0	257.290	-0.101	10	0		CBAERM
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Cc1n[nH]c(=O)c(C(=O)Nc2cnn(CC(=O)[O-])c2)c1C	ZINC000038030016	174021248	/nfs/dbraw/zinc/02/12/48/174021248.db2.gz	GJVMEVYFJLWTKR-UHFFFAOYSA-N	-1	0	291.267	-0.080	10	0		CBAERM
CC(=O)NCCC(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038029975	174021250	/nfs/dbraw/zinc/02/12/50/174021250.db2.gz	FQJMODYWBCVCKY-UHFFFAOYSA-N	-1	0	254.246	-0.568	10	0		CBAERM
CC(C)C[C@@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038029955	174021263	/nfs/dbraw/zinc/02/12/63/174021263.db2.gz	CAAKGPVUTBNJKB-SECBINFHSA-N	-1	0	297.315	-0.011	10	0		CBAERM
C[C@@H]1CC(=O)N([C@@H](Cc2c[nH]cn2)C(=O)[O-])C1=O	ZINC000038051815	174063642	/nfs/dbraw/zinc/06/36/42/174063642.db2.gz	RSVGNEBXNCOWPA-SVRRBLITSA-N	-1	0	251.242	-0.200	10	0		CBAERM
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NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040471114	174279728	/nfs/dbraw/zinc/27/97/28/174279728.db2.gz	OMSMPWHEGLNQOD-VHSXEESVSA-N	-1	0	279.296	-0.999	10	0	endogenous,in-man	CBAERM
CC[C@H]1CCCN1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000040604338	174352209	/nfs/dbraw/zinc/35/22/09/174352209.db2.gz	HCHTWVARKDQJQN-YUMQZZPRSA-N	-1	0	257.290	-0.101	10	0		CBAERM
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Cc1n[nH]cc1CNC(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000042357458	174695259	/nfs/dbraw/zinc/69/52/59/174695259.db2.gz	REAVLLQVSJYADN-POYBYMJQSA-N	-1	0	256.262	-0.649	10	0		CBAERM
CNC(=O)[C@@H]1CCCCN1C(=O)N(C)CC(=O)[O-]	ZINC000042425808	174725620	/nfs/dbraw/zinc/72/56/20/174725620.db2.gz	ZCQNUMNVNMGJBK-QMMMGPOBSA-N	-1	0	257.290	-0.277	10	0		CBAERM
CCN(CC(=O)NC)C(=O)N(C)CCCC(=O)[O-]	ZINC000042517039	174768124	/nfs/dbraw/zinc/76/81/24/174768124.db2.gz	JIXTXXLUXVEMNM-UHFFFAOYSA-N	-1	0	259.306	-0.029	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000042536922	174783609	/nfs/dbraw/zinc/78/36/09/174783609.db2.gz	GJNYWIGDOCAHOM-ZETCQYMHSA-N	-1	0	279.314	-0.326	10	0		CBAERM
CCN(CCC(=O)[O-])S(=O)(=O)[C@H](C)C(=O)OC	ZINC000042537084	174784141	/nfs/dbraw/zinc/78/41/41/174784141.db2.gz	ALPPUJLBICUBTM-SSDOTTSWSA-N	-1	0	267.303	-0.326	10	0		CBAERM
O=C([O-])CCC(=O)NC(=O)NCCn1ccnc1	ZINC000042542936	174785364	/nfs/dbraw/zinc/78/53/64/174785364.db2.gz	WYROOLUXDRDCRJ-UHFFFAOYSA-N	-1	0	254.246	-0.426	10	0		CBAERM
CC[C@@H](C)[C@H](C)NC(=O)NCC(=O)NCC(=O)[O-]	ZINC000042575264	174801366	/nfs/dbraw/zinc/80/13/66/174801366.db2.gz	TYYBTYCPNBMGID-SFYZADRCSA-N	-1	0	259.306	-0.079	10	0		CBAERM
CNC(=O)[C@H](C)NC(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000042575461	174801623	/nfs/dbraw/zinc/80/16/23/174801623.db2.gz	NZMWSCNYOAOORH-YUMQZZPRSA-N	-1	0	257.290	-0.373	10	0		CBAERM
CNC(=O)[C@H](C)NC(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000042575553	174802002	/nfs/dbraw/zinc/80/20/02/174802002.db2.gz	NRCBCANAFNLTGN-NKWVEPMBSA-N	-1	0	277.346	-0.374	10	0		CBAERM
CC(C)[C@@H](NC(N)=O)C(=O)N(C)C[C@@H](C)C(=O)[O-]	ZINC000042700161	174845235	/nfs/dbraw/zinc/84/52/35/174845235.db2.gz	VQTWCQXDNXZYKY-HTQZYQBOSA-N	-1	0	259.306	-0.142	10	0		CBAERM
C[C@H](CN(C)C(=O)C[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000042701851	174846234	/nfs/dbraw/zinc/84/62/34/174846234.db2.gz	IWBCYGYVHPAKSS-BDAKNGLRSA-N	-1	0	277.342	-0.010	10	0		CBAERM
CCCN(CC(=O)OC)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000042727732	174857584	/nfs/dbraw/zinc/85/75/84/174857584.db2.gz	ZGJGZEVHJLJBPI-IONNQARKSA-N	-1	0	276.289	-0.585	10	0		CBAERM
CCOC(=O)CNC(=O)NC(=O)/C(C)=C(/C)C(=O)[O-]	ZINC000071166244	176048992	/nfs/dbraw/zinc/04/89/92/176048992.db2.gz	XQMOHCBPYDHFLR-SREVYHEPSA-N	-1	0	272.257	-0.204	10	0		CBAERM
COC(=O)C[C@H](NC(=O)Nc1ccn(C)n1)C(=O)[O-]	ZINC000071337915	176128691	/nfs/dbraw/zinc/12/86/91/176128691.db2.gz	VWJYMGFQUOCKES-LURJTMIESA-N	-1	0	270.245	-0.442	10	0		CBAERM
COC[C@@H](C)NC(=O)N[C@@H](CC(=O)OC)C(=O)[O-]	ZINC000071337686	176128826	/nfs/dbraw/zinc/12/88/26/176128826.db2.gz	SKFRPHPRDFBQGH-RQJHMYQMSA-N	-1	0	262.262	-0.663	10	0		CBAERM
CS(=O)(=O)NCCNCc1ccc(C(=O)[O-])o1	ZINC000071380564	176144714	/nfs/dbraw/zinc/14/47/14/176144714.db2.gz	NJDLWRFAHRGTDM-UHFFFAOYSA-N	-1	0	262.287	-0.383	10	0		CBAERM
C[C@H](NS(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(=O)[O-]	ZINC000071494082	176191252	/nfs/dbraw/zinc/19/12/52/176191252.db2.gz	HEZJZTCZUXLOKU-BYPYZUCNSA-N	-1	0	280.689	-0.220	10	0		CBAERM
O=C([O-])CNS(=O)(=O)c1ccc2[nH]c(=O)cnc2c1	ZINC000073736154	176489541	/nfs/dbraw/zinc/48/95/41/176489541.db2.gz	NWRLFIJDBJINEK-UHFFFAOYSA-N	-1	0	283.265	-0.714	10	0		CBAERM
O=C([O-])c1cccc(S(=O)(=O)C[C@@H](O)CO)c1	ZINC000075441217	176710602	/nfs/dbraw/zinc/71/06/02/176710602.db2.gz	GLVUMGLXKOSNSE-QMMMGPOBSA-N	-1	0	260.267	-0.488	10	0		CBAERM
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C[C@@H]1CCCCN1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000040524453	544418559	/nfs/dbraw/zinc/41/85/59/544418559.db2.gz	JOOWQTTWUWVJSL-HTQZYQBOSA-N	-1	0	257.290	-0.101	10	0		CBAERM
CC(C)(C)[C@@H](NC(=O)NCCNS(C)(=O)=O)C(=O)[O-]	ZINC000040578745	544418897	/nfs/dbraw/zinc/41/88/97/544418897.db2.gz	RWBPHOFGUYAAID-ZETCQYMHSA-N	-1	0	295.361	-0.666	10	0		CBAERM
CCn1cnc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)c1	ZINC000092889997	544441709	/nfs/dbraw/zinc/44/17/09/544441709.db2.gz	ZHPVJKTZVRAWJQ-POYBYMJQSA-N	-1	0	277.302	-0.985	10	0		CBAERM
C[C@@H](NC(=O)NCCOCC(=O)[O-])[C@H]1CCCO1	ZINC000093229443	544442600	/nfs/dbraw/zinc/44/26/00/544442600.db2.gz	CLEFUPVXQOSAST-RKDXNWHRSA-N	-1	0	260.290	-0.046	10	0		CBAERM
C[C@@H]1CN(C(=O)NCCOCC(=O)[O-])C[C@@H](C)O1	ZINC000093229209	544443107	/nfs/dbraw/zinc/44/31/07/544443107.db2.gz	APCIJDYEGKGSDB-RKDXNWHRSA-N	-1	0	260.290	-0.094	10	0		CBAERM
COCCN(CC(=O)[O-])C(=O)N[C@@H]1CCO[C@@H]1C	ZINC000156641174	544472644	/nfs/dbraw/zinc/47/26/44/544472644.db2.gz	RPMWJCXPIZYTEZ-RKDXNWHRSA-N	-1	0	260.290	-0.094	10	0		CBAERM
C[C@@H]1OCC[C@H]1NC(=O)N[C@]1(C(=O)[O-])CCOC1	ZINC000156637658	544472791	/nfs/dbraw/zinc/47/27/91/544472791.db2.gz	SOZTUSVXRCVJKU-VAOFZXAKSA-N	-1	0	258.274	-0.293	10	0		CBAERM
CCN1C(=O)CO[C@H](C(=O)[O-])[C@@H]1c1ccnn1C	ZINC000159898508	544474007	/nfs/dbraw/zinc/47/40/07/544474007.db2.gz	KRLHQJCOCRCHJJ-UWVGGRQHSA-N	-1	0	253.258	-0.207	10	0		CBAERM
O=C([O-])[C@@H]1CCCN(S(=O)(=O)N[C@H]2CCCOC2)C1	ZINC000251102343	544514479	/nfs/dbraw/zinc/51/44/79/544514479.db2.gz	KBHFPUJDGMAWBY-ZJUUUORDSA-N	-1	0	292.357	-0.204	10	0		CBAERM
COC[C@H](C)NS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037731742	419410363	/nfs/dbraw/zinc/41/03/63/419410363.db2.gz	IKIQVAZOGBHQTM-YFKPBYRVSA-N	-1	0	263.275	-0.579	10	0		CBAERM
NC(=O)[C@H]1COCCN1S(=O)(=O)c1ccccc1[O-]	ZINC000129861980	419497999	/nfs/dbraw/zinc/49/79/99/419497999.db2.gz	UGBKZFGQTZJYIJ-MRVPVSSYSA-N	-1	0	286.309	-0.733	10	0		CBAERM
COC[C@@H](C)S(=O)(=O)N1CCC[C@]1(COC)C(=O)[O-]	ZINC000647928958	419690016	/nfs/dbraw/zinc/69/00/16/419690016.db2.gz	ZKCHSCYABMNKCL-KOLCDFICSA-N	-1	0	295.357	-0.083	10	0		CBAERM
COC[C@H](C)S(=O)(=O)N1CCC[C@]1(COC)C(=O)[O-]	ZINC000647928960	419690591	/nfs/dbraw/zinc/69/05/91/419690591.db2.gz	ZKCHSCYABMNKCL-ONGXEEELSA-N	-1	0	295.357	-0.083	10	0		CBAERM
CCOCCS(=O)(=O)N1CCC[C@]1(COC)C(=O)[O-]	ZINC000647928622	419694522	/nfs/dbraw/zinc/69/45/22/419694522.db2.gz	QEDLYPOXPLNOGX-NSHDSACASA-N	-1	0	295.357	-0.082	10	0		CBAERM
CO[C@@H]1C[C@@H](CO)N(c2ncc(C(=O)[O-])cn2)C1	ZINC000385269959	420200244	/nfs/dbraw/zinc/20/02/44/420200244.db2.gz	FHHQWGMJMMMHKN-DTWKUNHWSA-N	-1	0	253.258	-0.239	10	0		CBAERM
NC(=O)[C@]1(O)CCCN(c2ncccc2C(=O)[O-])C1	ZINC000394104741	420209772	/nfs/dbraw/zinc/20/97/72/420209772.db2.gz	GORCPJIMNQXMSQ-LBPRGKRZSA-N	-1	0	265.269	-0.404	10	0		CBAERM
O=C1NCC[C@H]1NS(=O)(=O)c1ccccc1[O-]	ZINC000657031459	420337027	/nfs/dbraw/zinc/33/70/27/420337027.db2.gz	IZHUCOAJARUVRO-SSDOTTSWSA-N	-1	0	256.283	-0.441	10	0		CBAERM
CN1C[C@@H](CNC(=O)NCCCC(=O)[O-])CC1=O	ZINC000659405515	420418266	/nfs/dbraw/zinc/41/82/66/420418266.db2.gz	DDRZMQLRETUUCP-MRVPVSSYSA-N	-1	0	257.290	-0.371	10	0		CBAERM
CC(C)[C@@H](CNC(=O)N[C@@H]1CCNC1=O)C(=O)[O-]	ZINC000659410936	420419558	/nfs/dbraw/zinc/41/95/58/420419558.db2.gz	JDSSYIFUHUJSMD-HTQZYQBOSA-N	-1	0	257.290	-0.469	10	0		CBAERM
O=C([O-])C1CCC(NC(=O)N[C@@H]2CCNC2=O)CC1	ZINC000659405438	420417728	/nfs/dbraw/zinc/41/77/28/420417728.db2.gz	CKINDDOPVFSJOC-AMDVSUOASA-N	-1	0	269.301	-0.183	10	0		CBAERM
C[C@@H](C(=O)[O-])N(C)C(=O)NCCCN(C)S(C)(=O)=O	ZINC000684721936	545076915	/nfs/dbraw/zinc/07/69/15/545076915.db2.gz	WCPTZHYLNIYMRJ-QMMMGPOBSA-N	-1	0	295.361	-0.618	10	0		CBAERM
CS(=O)(=O)c1cnn(C[C@@H]2CC[C@H](C(=O)[O-])O2)c1	ZINC000725250766	545082926	/nfs/dbraw/zinc/08/29/26/545082926.db2.gz	LPLDMWXPGAYDBX-IONNQARKSA-N	-1	0	274.298	-0.081	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2nccc(C(=O)[O-])n2)c1	ZINC000725250527	545082940	/nfs/dbraw/zinc/08/29/40/545082940.db2.gz	IAYGQZZYSGIYTK-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N=S1(=O)CCNCC1	ZINC000712248310	545083035	/nfs/dbraw/zinc/08/30/35/545083035.db2.gz	VAYODGPVAHMYPN-HTQZYQBOSA-N	-1	0	274.342	-0.059	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2ncncc2C(=O)[O-])c1	ZINC000725250512	545083070	/nfs/dbraw/zinc/08/30/70/545083070.db2.gz	HGLYDUNSRPGGMS-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2nccnc2C(=O)[O-])c1	ZINC000725251205	545083133	/nfs/dbraw/zinc/08/31/33/545083133.db2.gz	ZCAPNSAAUHNCBF-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
Cn1nccc1-c1cc(=O)n(CCS(C)(=O)=O)[n-]1	ZINC000725257068	545083612	/nfs/dbraw/zinc/08/36/12/545083612.db2.gz	GGSRPJFWZUFNAE-UHFFFAOYSA-N	-1	0	270.314	-0.599	10	0		CBAERM
CO[C@@H]1COC[C@@H]1NC(=O)N(C)C[C@@H](C)C(=O)[O-]	ZINC000263415694	293848517	/nfs/dbraw/zinc/84/85/17/293848517.db2.gz	VXIWHXIUKWWPSF-HRDYMLBCSA-N	-1	0	260.290	-0.238	10	0		CBAERM
CO[C@H](CNC(=O)[C@@H](C)NC(=O)c1ccco1)C(=O)[O-]	ZINC000227264685	294447998	/nfs/dbraw/zinc/44/79/98/294447998.db2.gz	MYXVAVWSEIPJCT-VXNVDRBHSA-N	-1	0	284.268	-0.386	10	0		CBAERM
Cn1nc(N2CCCC[C@H]2CC(=O)[O-])c(=O)n(C)c1=O	ZINC000038027086	303043824	/nfs/dbraw/zinc/04/38/24/303043824.db2.gz	HHLXVIQIQSQKDR-QMMMGPOBSA-N	-1	0	282.300	-0.687	10	0		CBAERM
NC(=O)[C@H]1CN(C(=O)CC2(C(=O)[O-])CCC2)CCO1	ZINC000262510288	303332699	/nfs/dbraw/zinc/33/26/99/303332699.db2.gz	MAERRWMLKOJEFR-MRVPVSSYSA-N	-1	0	270.285	-0.656	10	0		CBAERM
O=C1O[C@H]([C@@H](O)CSc2nc[nH]n2)C([O-])=C1O	ZINC000536957070	330383436	/nfs/dbraw/zinc/38/34/36/330383436.db2.gz	BDKMETULKODYHP-BBIVZNJYSA-N	-1	0	259.243	-0.489	10	0		CBAERM
CCNC(=O)CN(C)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049724520	521736075	/nfs/dbraw/zinc/73/60/75/521736075.db2.gz	CXBWEPSNRZPUOT-MRVPVSSYSA-N	-1	0	257.290	-0.277	10	0		CBAERM
CCN(C(=O)N(CCO)CCO)C(C)(C)C(=O)[O-]	ZINC000061174376	519945590	/nfs/dbraw/zinc/94/55/90/519945590.db2.gz	CTNBUJFWIMXRSG-UHFFFAOYSA-N	-1	0	262.306	-0.422	10	0		CBAERM
CCOC(=O)CN(CCOC)C(=O)NCC(=O)[O-]	ZINC000049607850	520760976	/nfs/dbraw/zinc/76/09/76/520760976.db2.gz	NSDOUYKSPITUOI-UHFFFAOYSA-N	-1	0	262.262	-0.708	10	0		CBAERM
CCOC(=O)[C@@H]1CSCCN1C(=O)CC(=O)[O-]	ZINC000050916899	521142404	/nfs/dbraw/zinc/14/24/04/521142404.db2.gz	YMKNXXHPZOQLBN-ZETCQYMHSA-N	-1	0	261.299	-0.032	10	0		CBAERM
CCOC(=O)[C@H](C)NC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000049375985	521201972	/nfs/dbraw/zinc/20/19/72/521201972.db2.gz	JUXDDYLTKHMFMY-RRKCRQDMSA-N	-1	0	262.262	-0.929	10	0		CBAERM
CCOC(=O)[C@H](C)NC(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000049375981	521202044	/nfs/dbraw/zinc/20/20/44/521202044.db2.gz	JUXDDYLTKHMFMY-XVMARJQXSA-N	-1	0	262.262	-0.929	10	0		CBAERM
CCOC(=O)[C@H](C)NC(=O)N[C@@H](CCOC)C(=O)[O-]	ZINC000052787704	521202270	/nfs/dbraw/zinc/20/22/70/521202270.db2.gz	KDCVSZQFMNXMLL-YUMQZZPRSA-N	-1	0	276.289	-0.273	10	0		CBAERM
CCN(c1nn(C)c(=O)n(C)c1=O)[C@@H](C)CC(=O)[O-]	ZINC000061181755	521506958	/nfs/dbraw/zinc/50/69/58/521506958.db2.gz	ZVMXJJSTGHQOAB-ZETCQYMHSA-N	-1	0	270.289	-0.832	10	0		CBAERM
CCN1C(=O)C[C@H](N(CCOC)CC(=O)[O-])C1=O	ZINC000049607724	521524391	/nfs/dbraw/zinc/52/43/91/521524391.db2.gz	HDLYMARLQJLJGD-QMMMGPOBSA-N	-1	0	258.274	-0.833	10	0		CBAERM
CCNC(=O)[C@@H](C)NC(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000049228070	521743276	/nfs/dbraw/zinc/74/32/76/521743276.db2.gz	MJWMHDOSDQLHCI-RQJHMYQMSA-N	-1	0	275.330	-0.320	10	0		CBAERM
CCNC(=O)[C@H](C)NC(=O)N1CSC[C@@H]1C(=O)[O-]	ZINC000049228066	521745112	/nfs/dbraw/zinc/74/51/12/521745112.db2.gz	MJWMHDOSDQLHCI-NKWVEPMBSA-N	-1	0	275.330	-0.320	10	0		CBAERM
CCNC(=O)[C@H](C)NC(=O)NC(=O)CCC(=O)[O-]	ZINC000049226270	521745125	/nfs/dbraw/zinc/74/51/25/521745125.db2.gz	PGYRKMWRRWQBPE-LURJTMIESA-N	-1	0	259.262	-0.798	10	0		CBAERM
COCC[C@@H](NC(=O)N1CCC(CO)CC1)C(=O)[O-]	ZINC000052787072	521840791	/nfs/dbraw/zinc/84/07/91/521840791.db2.gz	TXZUDWGYCYIAJD-SNVBAGLBSA-N	-1	0	274.317	-0.110	10	0		CBAERM
CC[C@@H](C(=O)[O-])S(=O)(=O)CC(=O)NCCOC	ZINC000058253060	521883206	/nfs/dbraw/zinc/88/32/06/521883206.db2.gz	CBMNNQNZAWVXCA-ZETCQYMHSA-N	-1	0	267.303	-0.973	10	0		CBAERM
COC[C@@H](C)NC(=O)CS(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000049291156	522231246	/nfs/dbraw/zinc/23/12/46/522231246.db2.gz	GWBGDRWIMPNTIG-RNFRBKRXSA-N	-1	0	267.303	-0.975	10	0		CBAERM
COC[C@H](O)CN(C)C(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054525418	522782210	/nfs/dbraw/zinc/78/22/10/522782210.db2.gz	GSIOHPYREJHHML-RKDXNWHRSA-N	-1	0	260.290	-0.502	10	0		CBAERM
COCCN(CC(=O)[O-])C(=O)CCSCC(N)=O	ZINC000049606697	523659777	/nfs/dbraw/zinc/65/97/77/523659777.db2.gz	LFVCJSUTJPEAIJ-UHFFFAOYSA-N	-1	0	278.330	-0.845	10	0		CBAERM
CC[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H](C)NC(N)=O)C1	ZINC000062914919	523702698	/nfs/dbraw/zinc/70/26/98/523702698.db2.gz	MZFGHVDGTRBZQH-RDDDGLTNSA-N	-1	0	257.290	-0.244	10	0		CBAERM
CCc1c2nn(CC(=O)[O-])c(=O)n2c(NC)nc1C	ZINC000057346241	523732435	/nfs/dbraw/zinc/73/24/35/523732435.db2.gz	DOVAKXOGZFGCTG-UHFFFAOYSA-N	-1	0	265.273	-0.112	10	0		CBAERM
COC(=O)[C@H](C)NC(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000049363941	523881757	/nfs/dbraw/zinc/88/17/57/523881757.db2.gz	UGIVRNNLBBEAHT-WDSKDSINSA-N	-1	0	262.287	-0.283	10	0		CBAERM
COCCNC(=O)CN(C)C(=O)C1(C(=O)[O-])CCC1	ZINC000050292435	523891810	/nfs/dbraw/zinc/89/18/10/523891810.db2.gz	CQWHXHAKNZJOHU-UHFFFAOYSA-N	-1	0	272.301	-0.538	10	0		CBAERM
COCCNC(=O)Cn1cc(C(=O)[O-])ccc1=O	ZINC000049278855	523900413	/nfs/dbraw/zinc/90/04/13/523900413.db2.gz	JLBBLCOGIVXVMJ-UHFFFAOYSA-N	-1	0	254.242	-0.691	10	0		CBAERM
COCCOCCn1c(=O)[nH]nc1SCC(=O)[O-]	ZINC000061591941	524017222	/nfs/dbraw/zinc/01/72/22/524017222.db2.gz	AGSADHDOVHPPQP-UHFFFAOYSA-N	-1	0	277.302	-0.589	10	0		CBAERM
C[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604018	525073352	/nfs/dbraw/zinc/07/33/52/525073352.db2.gz	VVHIHCMEMDVQOA-BQBZGAKWSA-N	-1	0	264.303	-0.807	10	0		CBAERM
CS(=O)(=O)CCC(=O)N1CCCN(CC(=O)[O-])CC1	ZINC000061126093	525107957	/nfs/dbraw/zinc/10/79/57/525107957.db2.gz	NUKVQNRQVMCUQD-UHFFFAOYSA-N	-1	0	292.357	-0.960	10	0		CBAERM
CS(=O)(=O)CCNC(=O)N[C@H](C(=O)[O-])C1CC1	ZINC000054524865	525126039	/nfs/dbraw/zinc/12/60/39/525126039.db2.gz	FVCUREBECUEVLN-ZETCQYMHSA-N	-1	0	264.303	-0.807	10	0		CBAERM
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CC(=O)[O-])C1	ZINC000050917386	525200796	/nfs/dbraw/zinc/20/07/96/525200796.db2.gz	ACUCTDZBRDHCCR-QMMMGPOBSA-N	-1	0	278.330	-0.751	10	0		CBAERM
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CC(=O)[O-])C1	ZINC000050917134	525205919	/nfs/dbraw/zinc/20/59/19/525205919.db2.gz	NQXWVAKKQSWMML-SSDOTTSWSA-N	-1	0	264.303	-0.999	10	0		CBAERM
Cc1cc([N-]S(=O)(=O)c2cnc(N)nc2)n(C)n1	ZINC000050649571	525290555	/nfs/dbraw/zinc/29/05/55/525290555.db2.gz	YLTLBRWPQUUVFP-UHFFFAOYSA-N	-1	0	268.302	-0.098	10	0		CBAERM
C[C@@H]1C[C@@H]1NC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000052296933	525324118	/nfs/dbraw/zinc/32/41/18/525324118.db2.gz	RHLPKDFUTCRYPM-CSMHCCOUSA-N	-1	0	278.330	-0.418	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)Cc1csc(N)n1)C(=O)[O-]	ZINC000055272797	525830759	/nfs/dbraw/zinc/83/07/59/525830759.db2.gz	LGEOTWNWOBPIFM-MHTLYPKNSA-N	-1	0	259.287	-0.782	10	0		CBAERM
Cc1cnc(CNS(=O)(=O)[C@@H](C)C(=O)[O-])cn1	ZINC000061321449	526041643	/nfs/dbraw/zinc/04/16/43/526041643.db2.gz	GOXAOOHEMLODOE-ZETCQYMHSA-N	-1	0	259.287	-0.322	10	0		CBAERM
O=C([O-])[C@@H]1CCN(C(=O)NC2CCS(=O)(=O)CC2)C1	ZINC000062135397	526277963	/nfs/dbraw/zinc/27/79/63/526277963.db2.gz	DXZRKBROZOCUAO-MRVPVSSYSA-N	-1	0	290.341	-0.320	10	0		CBAERM
O=C([O-])[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C1CC1	ZINC000054524217	526310255	/nfs/dbraw/zinc/31/02/55/526310255.db2.gz	BHWPHZKVPPEAFZ-HTQZYQBOSA-N	-1	0	276.314	-0.664	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)NC[C@@H]1CCOC1	ZINC000061147755	526334105	/nfs/dbraw/zinc/33/41/05/526334105.db2.gz	PBPUSGPRKAPUOC-XHNCKOQMSA-N	-1	0	258.274	-0.748	10	0		CBAERM
NC(=O)NC(=O)Cn1nc(C(=O)[O-])c2ccccc21	ZINC000062810353	526926163	/nfs/dbraw/zinc/92/61/63/526926163.db2.gz	SXEPHHQLTFMTMN-UHFFFAOYSA-N	-1	0	262.225	-0.071	10	0		CBAERM
Cc1nc(N)sc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000055174639	526957290	/nfs/dbraw/zinc/95/72/90/526957290.db2.gz	HBAUOEMBFVHIOS-BYPYZUCNSA-N	-1	0	272.286	-0.908	10	0		CBAERM
NC(=S)[C@H](C(=O)NCc1nnn[n-]1)c1ccccc1	ZINC000061616692	527112162	/nfs/dbraw/zinc/11/21/62/527112162.db2.gz	HMOSUTHWLJMPQM-SECBINFHSA-N	-1	0	276.325	-0.114	10	0		CBAERM
Cc1ncc(CNC(=O)N[C@H](CO)C(=O)[O-])s1	ZINC000049539569	527265072	/nfs/dbraw/zinc/26/50/72/527265072.db2.gz	ZHIUCEOCDNXTAX-SSDOTTSWSA-N	-1	0	259.287	-0.304	10	0		CBAERM
O=C([O-])CN(Cc1ncccn1)[C@H]1CCS(=O)(=O)C1	ZINC000054461254	527608506	/nfs/dbraw/zinc/60/85/06/527608506.db2.gz	FPHZDOJKXNFYTE-VIFPVBQESA-N	-1	0	285.325	-0.450	10	0		CBAERM
O=C([O-])CN1CCCN(S(=O)(=O)C(F)F)CC1	ZINC000061145422	527610245	/nfs/dbraw/zinc/61/02/45/527610245.db2.gz	FKADVHVEQYQTRA-UHFFFAOYSA-N	-1	0	272.273	-0.369	10	0		CBAERM
O=C([O-])CSc1nnnn1C[C@@H]1CCS(=O)(=O)C1	ZINC000050603095	527624706	/nfs/dbraw/zinc/62/47/06/527624706.db2.gz	WSMJTEJFHGMCEW-LURJTMIESA-N	-1	0	292.342	-0.716	10	0		CBAERM
CSCC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261519	571738438	/nfs/dbraw/zinc/73/84/38/571738438.db2.gz	RQNSKRXMANOPQY-RNFRBKRXSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
CSCC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034383086	571751904	/nfs/dbraw/zinc/75/19/04/571751904.db2.gz	ADHNYKZHPOEULM-NKWVEPMBSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050027240	574414955	/nfs/dbraw/zinc/41/49/55/574414955.db2.gz	SNFUTDLOCQQRQD-LKEWCRSYSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CCCS(=O)(=O)N1CCC[C@H]1C(=O)[N-]OCCOC	ZINC000135128268	582125276	/nfs/dbraw/zinc/12/52/76/582125276.db2.gz	BLGUXQSQVNLMBG-JTQLQIEISA-N	-1	0	294.373	-0.115	10	0		CBAERM
CC1(C)C(=O)NCCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000222684521	582128808	/nfs/dbraw/zinc/12/88/08/582128808.db2.gz	HNHMDJXKFAPDRB-JGVFFNPUSA-N	-1	0	270.285	-0.644	10	0		CBAERM
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COC(=O)[C@@H]1CN(C(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)CCO1	ZINC000133011221	291464610	/nfs/dbraw/zinc/46/46/10/291464610.db2.gz	PHBCVVXSLYFMMO-XHNCKOQMSA-N	-1	0	285.296	-0.256	10	0		CBAERM
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CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc(C)[nH]c2=O)C1	ZINC000165372451	372826041	/nfs/dbraw/zinc/82/60/41/372826041.db2.gz	HPLMSOPTUBIVPV-PSASIEDQSA-N	-1	0	280.280	-0.003	10	0		CBAERM
CCN(CC(=O)[O-])C(=O)CN1C(=O)N[C@](C)(CC)C1=O	ZINC000038015453	284406806	/nfs/dbraw/zinc/40/68/06/284406806.db2.gz	XZNBPRJHBKNTRL-GFCCVEGCSA-N	-1	0	285.300	-0.360	10	0		CBAERM
CCCCS(=O)(=O)N1Cc2nncn2C[C@H]1C(=O)[O-]	ZINC000643972119	374464481	/nfs/dbraw/zinc/46/44/81/374464481.db2.gz	KNJZJXZNKLHGHY-QMMMGPOBSA-N	-1	0	288.329	-0.323	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@H]2COCCO2)C1	ZINC000252432277	189974174	/nfs/dbraw/zinc/97/41/74/189974174.db2.gz	ZBWPVCORAFETCV-IWSPIJDZSA-N	-1	0	259.258	-0.898	10	0		CBAERM
C[C@@H]1OCC[C@H]1NS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000645973290	374720250	/nfs/dbraw/zinc/72/02/50/374720250.db2.gz	QIXIQHFJOJCEMF-YIZRAAEISA-N	-1	0	278.330	-0.453	10	0		CBAERM
CO[C@H](CNC(=O)c1cccc(-n2cnnn2)c1)C(=O)[O-]	ZINC000263051590	190066010	/nfs/dbraw/zinc/06/60/10/190066010.db2.gz	GCKIOKQWHYJANJ-SNVBAGLBSA-N	-1	0	291.267	-0.508	10	0		CBAERM
O=C([O-])[C@H]1CN(C(=O)[C@H]2COCCO2)C[C@@H]1C1CC1	ZINC000262203857	304197755	/nfs/dbraw/zinc/19/77/55/304197755.db2.gz	SNCPDOAEGCSOBC-OUAUKWLOSA-N	-1	0	269.297	-0.029	10	0		CBAERM
CC[C@H](C)[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000251779563	256691274	/nfs/dbraw/zinc/69/12/74/256691274.db2.gz	IZHUFLUCAGEYOI-XHNCKOQMSA-N	-1	0	292.357	-0.028	10	0		CBAERM
CC(C)NC(=O)[C@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421278	171187303	/nfs/dbraw/zinc/18/73/03/171187303.db2.gz	KNZAWEXAMASBLL-NKWVEPMBSA-N	-1	0	251.304	-0.213	10	0		CBAERM
C[C@@]1(NC(=O)NCCCC(=O)[O-])CCS(=O)(=O)C1	ZINC000005677650	170127601	/nfs/dbraw/zinc/12/76/01/170127601.db2.gz	UNEPNDWUUIWPDZ-SNVBAGLBSA-N	-1	0	278.330	-0.272	10	0		CBAERM
C[C@@]([NH3+])(CC[S@@](=O)C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000005759223	170138106	/nfs/dbraw/zinc/13/81/06/170138106.db2.gz	POGOJCXSUGLFOX-BAHMLBHCSA-N	-1	0	259.220	-0.938	10	0		CBAERM
CC(=O)N[C@@H](CSCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015122308	170657949	/nfs/dbraw/zinc/65/79/49/170657949.db2.gz	KXLLUVVNYPFZTI-BQBZGAKWSA-N	-1	0	296.370	-0.589	10	0	endogenous,in-man	CBAERM
NC(=O)CC[C@@H](NC(=O)Cc1ccncc1)C(=O)[O-]	ZINC000019267330	170765061	/nfs/dbraw/zinc/76/50/61/170765061.db2.gz	LRHJLSGEUCAWCM-SECBINFHSA-N	-1	0	265.269	-0.541	10	0		CBAERM
NC(=O)CC[C@H](C(=O)[O-])N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000019398388	170783887	/nfs/dbraw/zinc/78/38/87/170783887.db2.gz	IBIBLFBINNOGRM-HRDYMLBCSA-N	-1	0	280.280	-0.344	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(c2ccc(C(N)=O)cn2)C1	ZINC000019477223	170808020	/nfs/dbraw/zinc/80/80/20/170808020.db2.gz	LTJXIDPTXOTQCC-DTWKUNHWSA-N	-1	0	265.269	-0.141	10	0		CBAERM
O=C([O-])CS(=O)(=O)CC(=O)NC1CCCCC1	ZINC000019817451	170881619	/nfs/dbraw/zinc/88/16/19/170881619.db2.gz	LTJIMSYSDSETOK-UHFFFAOYSA-N	-1	0	263.315	-0.065	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000020215740	171078279	/nfs/dbraw/zinc/07/82/79/171078279.db2.gz	RCYXVUORJKTZFZ-VXNVDRBHSA-N	-1	0	255.274	-0.399	10	0		CBAERM
CCCN1CCN(S(=O)(=O)CCC(=O)[O-])CC1	ZINC000020244904	171097449	/nfs/dbraw/zinc/09/74/49/171097449.db2.gz	QQYCGFRZCGINHM-UHFFFAOYSA-N	-1	0	264.347	-0.182	10	0		CBAERM
CC[C@H](C)[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000020244619	171097727	/nfs/dbraw/zinc/09/77/27/171097727.db2.gz	FCTKBCKKHLNPIQ-CAHLUQPWSA-N	-1	0	269.257	-0.708	10	0		CBAERM
COC(=O)C1CCN(S(=O)(=O)CCC(=O)[O-])CC1	ZINC000020245610	171098701	/nfs/dbraw/zinc/09/87/01/171098701.db2.gz	NUYQLEXXFBPKIP-UHFFFAOYSA-N	-1	0	279.314	-0.324	10	0		CBAERM
Cc1c(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])cnn1C	ZINC000020250580	171103393	/nfs/dbraw/zinc/10/33/93/171103393.db2.gz	GBDLMMUGWGTPHK-APPZFPTMSA-N	-1	0	253.258	-0.611	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)C1CCOCC1)C(=O)[O-]	ZINC000020251350	171103638	/nfs/dbraw/zinc/10/36/38/171103638.db2.gz	QQOLCWTYARTPFY-VIFPVBQESA-N	-1	0	293.341	-0.583	10	0		CBAERM
Cc1nnsc1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000020251267	171103844	/nfs/dbraw/zinc/10/38/44/171103844.db2.gz	RPVXHGHNTKHPQY-YFKPBYRVSA-N	-1	0	272.286	-0.705	10	0		CBAERM
O=C([O-])C1CCN(C(=O)c2c[nH]c(=O)cn2)CC1	ZINC000020258516	171114354	/nfs/dbraw/zinc/11/43/54/171114354.db2.gz	NXPOHFTWUHJCJM-UHFFFAOYSA-N	-1	0	251.242	-0.293	10	0		CBAERM
Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1C	ZINC000020259213	171114780	/nfs/dbraw/zinc/11/47/80/171114780.db2.gz	JSVHJLVSWRZRAB-ZETCQYMHSA-N	-1	0	253.258	-0.608	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CCn1cccn1	ZINC000020259123	171114883	/nfs/dbraw/zinc/11/48/83/171114883.db2.gz	DBHKBNAIWHCVSL-IUCAKERBSA-N	-1	0	253.258	-0.680	10	0		CBAERM
C[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])n1cccn1	ZINC000020259113	171115052	/nfs/dbraw/zinc/11/50/52/171115052.db2.gz	GQOAGQGAEBVBPA-IWSPIJDZSA-N	-1	0	253.258	-0.510	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)CCn1cccn1)C(=O)[O-]	ZINC000020259663	171115505	/nfs/dbraw/zinc/11/55/05/171115505.db2.gz	OZQVRAYNGBVGRU-MRVPVSSYSA-N	-1	0	268.273	-0.892	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CN2CCCC2=O)C1	ZINC000020259849	171115800	/nfs/dbraw/zinc/11/58/00/171115800.db2.gz	SARGYAAFHMIFPO-RKDXNWHRSA-N	-1	0	270.285	-0.691	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2c[nH]c(=O)[nH]2)C1	ZINC000020259857	171116117	/nfs/dbraw/zinc/11/61/17/171116117.db2.gz	ZFRPVHBLGGVFKP-IYSWYEEDSA-N	-1	0	255.230	-0.983	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2cccn2)C1	ZINC000020259835	171116143	/nfs/dbraw/zinc/11/61/43/171116143.db2.gz	YSLUHECHUNUQGI-BDAKNGLRSA-N	-1	0	253.258	-0.416	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H](C)n2cncn2)C1	ZINC000020259815	171116179	/nfs/dbraw/zinc/11/61/79/171116179.db2.gz	MPJFMJHWXYDHJU-HLTSFMKQSA-N	-1	0	268.273	-0.460	10	0		CBAERM
O=C([O-])[C@@H]1CSCN1C(=O)c1c[nH]c(=O)cn1	ZINC000020259756	171116340	/nfs/dbraw/zinc/11/63/40/171116340.db2.gz	XBWQZPWFBDZHSS-LURJTMIESA-N	-1	0	255.255	-0.630	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)[O-]	ZINC000020305097	171141822	/nfs/dbraw/zinc/14/18/22/171141822.db2.gz	IKGKAVJNUFCNCT-MRVPVSSYSA-N	-1	0	294.263	-0.484	10	0		CBAERM
C[C@H](C(=O)N1CCCC1)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421388	171186833	/nfs/dbraw/zinc/18/68/33/171186833.db2.gz	KRHLKJNAXOPSHB-SFYZADRCSA-N	-1	0	263.315	-0.115	10	0		CBAERM
CC(C)NC(=O)[C@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421269	171186894	/nfs/dbraw/zinc/18/68/94/171186894.db2.gz	KNZAWEXAMASBLL-BQBZGAKWSA-N	-1	0	251.304	-0.213	10	0		CBAERM
COCCCNC(=O)[C@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421479	171188007	/nfs/dbraw/zinc/18/80/07/171188007.db2.gz	HUKKCOHEJOTNCS-QMMMGPOBSA-N	-1	0	281.330	-0.583	10	0		CBAERM
Cn1cc(-c2nnc(SCC(=O)[O-])n2N)cn1	ZINC000020588483	171259864	/nfs/dbraw/zinc/25/98/64/171259864.db2.gz	IYYZVVJXIYRSAD-UHFFFAOYSA-N	-1	0	254.275	-0.431	10	0		CBAERM
Nn1c(SCC(=O)[O-])nnc1-c1cnccn1	ZINC000020588404	171259921	/nfs/dbraw/zinc/25/99/21/171259921.db2.gz	LBVVDKGPMQFMCT-UHFFFAOYSA-N	-1	0	252.259	-0.374	10	0		CBAERM
Cc1c(-c2nnc(SCC(=O)[O-])n2N)cnn1C	ZINC000020588270	171260104	/nfs/dbraw/zinc/26/01/04/171260104.db2.gz	NPFAGPZBSLJOLO-UHFFFAOYSA-N	-1	0	268.302	-0.122	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000021055223	171295393	/nfs/dbraw/zinc/29/53/93/171295393.db2.gz	UQFAZFQRZAMNJG-UHFFFAOYSA-N	-1	0	286.309	-0.533	10	0		CBAERM
CNC(=O)CNS(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000021948852	171338843	/nfs/dbraw/zinc/33/88/43/171338843.db2.gz	CTJMZFWWRFICED-UHFFFAOYSA-N	-1	0	272.282	-0.591	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)c1cnccn1	ZINC000021954626	171340845	/nfs/dbraw/zinc/34/08/45/171340845.db2.gz	LEENITCMAOJYNC-QMMMGPOBSA-N	-1	0	261.241	-0.375	10	0		CBAERM
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCNC(=O)C1	ZINC000021968521	171344080	/nfs/dbraw/zinc/34/40/80/171344080.db2.gz	MHTCLYSPPSENMY-BDAKNGLRSA-N	-1	0	254.286	-0.164	10	0		CBAERM
Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1O	ZINC000022141964	171355446	/nfs/dbraw/zinc/35/54/46/171355446.db2.gz	IMSNCLYJZKPNIU-QMMMGPOBSA-N	-1	0	266.253	-0.241	10	0		CBAERM
NC(=O)CNC(=O)NC1(C(=O)[O-])CCCCCC1	ZINC000022166520	171366187	/nfs/dbraw/zinc/36/61/87/171366187.db2.gz	HEFZHLJUXPPQBC-UHFFFAOYSA-N	-1	0	257.290	-0.052	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)[O-]	ZINC000022219856	171377375	/nfs/dbraw/zinc/37/73/75/171377375.db2.gz	LMZXYSOWULVEJJ-ZETCQYMHSA-N	-1	0	268.225	-0.844	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)Cc1ccc(F)cc1)C(=O)[O-]	ZINC000022223341	171379184	/nfs/dbraw/zinc/37/91/84/171379184.db2.gz	YESRMBOZQXBJJE-SECBINFHSA-N	-1	0	268.244	-0.187	10	0		CBAERM
CSCC[C@H](NC(=O)[C@H]1CSCN1)C(=O)[O-]	ZINC000032026603	171687129	/nfs/dbraw/zinc/68/71/29/171687129.db2.gz	RDPSPVBIUVCUDM-NKWVEPMBSA-N	-1	0	264.372	-0.029	10	0		CBAERM
C[C@H](Nc1ccc(S(N)(=O)=O)cc1C(=O)[O-])C(N)=O	ZINC000035149335	172011403	/nfs/dbraw/zinc/01/14/03/172011403.db2.gz	VPHNYWRQPOBURQ-YFKPBYRVSA-N	-1	0	287.297	-0.682	10	0		CBAERM
CC(=O)NCCNS(=O)(=O)c1ccsc1C(=O)[O-]	ZINC000035149743	172012404	/nfs/dbraw/zinc/01/24/04/172012404.db2.gz	ASEOIJXIKDTJBH-UHFFFAOYSA-N	-1	0	292.338	-0.139	10	0		CBAERM
CN1C(=O)C(=O)N(Cc2occc2C(=O)[O-])C1=O	ZINC000035205672	172049310	/nfs/dbraw/zinc/04/93/10/172049310.db2.gz	YFEVUHHTJQPNJR-UHFFFAOYSA-N	-1	0	252.182	-0.102	10	0		CBAERM
COC(=O)[C@H](NC(=O)Cn1[n-]c(=O)ccc1=O)C(C)C	ZINC000035219330	172059658	/nfs/dbraw/zinc/05/96/58/172059658.db2.gz	DNDQFGLZGNYPCP-LLVKDONJSA-N	-1	0	283.284	-0.737	10	0		CBAERM
CC(=O)NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000035259491	172092056	/nfs/dbraw/zinc/09/20/56/172092056.db2.gz	BKAYIFDRRZZKNF-SECBINFHSA-N	-1	0	268.273	-0.952	10	0	endogenous,in-man	CBAERM
C[C@@H](C(N)=O)S(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000035295812	172107537	/nfs/dbraw/zinc/10/75/37/172107537.db2.gz	OCXAVUNZSBPIHO-ZETCQYMHSA-N	-1	0	271.294	-0.039	10	0		CBAERM
O=C([O-])[C@@H]1CCCN1CC(=O)Nc1ncccn1	ZINC000035303183	172117698	/nfs/dbraw/zinc/11/76/98/172117698.db2.gz	GYXYNPNSHBBUMM-QMMMGPOBSA-N	-1	0	250.258	-0.036	10	0		CBAERM
CN(CC(=O)[O-])CC(=O)Nc1ccc(C(N)=O)cc1	ZINC000035305097	172119482	/nfs/dbraw/zinc/11/94/82/172119482.db2.gz	CEZCAALNYBARHL-UHFFFAOYSA-N	-1	0	265.269	-0.260	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1ccc(CO)cc1	ZINC000035383562	172166695	/nfs/dbraw/zinc/16/66/95/172166695.db2.gz	VHNVURKEZJJSFJ-UHFFFAOYSA-N	-1	0	266.253	-0.891	10	0		CBAERM
CC(C)(C)[C@H](NC(=O)C1=NNC(=O)CC1)C(=O)[O-]	ZINC000035389778	172172527	/nfs/dbraw/zinc/17/25/27/172172527.db2.gz	IAPBEEIWAYRVJN-MRVPVSSYSA-N	-1	0	255.274	-0.132	10	0		CBAERM
Cc1noc(C)c1CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000035390846	172174616	/nfs/dbraw/zinc/17/46/16/172174616.db2.gz	BCAJHLJPFJCIFH-WPRPVWTQSA-N	-1	0	268.269	-0.120	10	0		CBAERM
CC[C@@H](NC(=O)[C@@H](CCSC)NC(N)=O)C(=O)[O-]	ZINC000035409388	172180023	/nfs/dbraw/zinc/18/00/23/172180023.db2.gz	DXUZJUFMAKKPQY-RNFRBKRXSA-N	-1	0	277.346	-0.244	10	0		CBAERM
CCCC[C@H](NC(=O)CN1C(=O)CNC1=O)C(=O)[O-]	ZINC000035409895	172180306	/nfs/dbraw/zinc/18/03/06/172180306.db2.gz	GWTCEOOQVPSDGW-ZETCQYMHSA-N	-1	0	271.273	-0.702	10	0		CBAERM
CCCC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000035410447	172181826	/nfs/dbraw/zinc/18/18/26/172181826.db2.gz	WJXGSWZEWCMACT-ZETCQYMHSA-N	-1	0	269.257	-0.564	10	0		CBAERM
COc1cccc(C(=O)[O-])c1OCC(=O)NC(N)=O	ZINC000035413364	172186008	/nfs/dbraw/zinc/18/60/08/172186008.db2.gz	XLVGERFTOBGNJC-UHFFFAOYSA-N	-1	0	268.225	-0.033	10	0		CBAERM
Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000035598648	172288082	/nfs/dbraw/zinc/28/80/82/172288082.db2.gz	UOXCPTCCUNVVMC-UHFFFAOYSA-N	-1	0	275.282	-0.331	10	0		CBAERM
C[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000035600963	172289088	/nfs/dbraw/zinc/28/90/88/172289088.db2.gz	SWOMUGMZYDGGSY-ZCFIWIBFSA-N	-1	0	262.287	-0.618	10	0		CBAERM
CC[C@H](CO)NS(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000035651856	172328301	/nfs/dbraw/zinc/32/83/01/172328301.db2.gz	CMQHJPJHCMHMHL-SSDOTTSWSA-N	-1	0	277.302	-0.983	10	0		CBAERM
O=C([O-])Cn1cc(S(=O)(=O)N2CCC(O)CC2)cn1	ZINC000035651616	172328338	/nfs/dbraw/zinc/32/83/38/172328338.db2.gz	UNPLCXQUBUWYNA-UHFFFAOYSA-N	-1	0	289.313	-0.887	10	0		CBAERM
COCCNS(=O)(=O)c1c(C)nn(CC(=O)[O-])c1C	ZINC000035658781	172333934	/nfs/dbraw/zinc/33/39/34/172333934.db2.gz	IFHPTODJNAZTIL-UHFFFAOYSA-N	-1	0	291.329	-0.491	10	0		CBAERM
C[C@H](CO)NS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035659090	172335145	/nfs/dbraw/zinc/33/51/45/172335145.db2.gz	RTXYGELJLIPQGT-SSDOTTSWSA-N	-1	0	277.302	-0.983	10	0		CBAERM
NC(=O)c1cc(N2C[C@H](O)C[C@@H]2C(=O)[O-])ccn1	ZINC000035672956	172344127	/nfs/dbraw/zinc/34/41/27/172344127.db2.gz	QQJKDWCBBDNASO-VXNVDRBHSA-N	-1	0	251.242	-0.795	10	0		CBAERM
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CN(C)C(=O)CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	ZINC000035720506	172375544	/nfs/dbraw/zinc/37/55/44/172375544.db2.gz	KJGYSNVXOPBIII-BDAKNGLRSA-N	-1	0	254.286	-0.142	10	0		CBAERM
O=C([O-])CCCCC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000035721433	172376869	/nfs/dbraw/zinc/37/68/69/172376869.db2.gz	IOAJHVXUHOOGMI-QMMMGPOBSA-N	-1	0	263.315	-0.065	10	0		CBAERM
CS(=O)(=O)NCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-]	ZINC000035797918	172421617	/nfs/dbraw/zinc/42/16/17/172421617.db2.gz	KQZRRIOQORKCAL-RKDXNWHRSA-N	-1	0	290.341	-0.681	10	0		CBAERM
CCC[C@](C)(NC(=O)CN1C(=O)CNC1=O)C(=O)[O-]	ZINC000036337958	172622699	/nfs/dbraw/zinc/62/26/99/172622699.db2.gz	YTFQMVCOEZRDJT-NSHDSACASA-N	-1	0	271.273	-0.702	10	0		CBAERM
Cn1nccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000036903053	172793079	/nfs/dbraw/zinc/79/30/79/172793079.db2.gz	GYCDCTXDGSHKHL-ZETCQYMHSA-N	-1	0	289.313	-0.962	10	0		CBAERM
CN(CC(=O)[O-])C(=O)Cn1nnc(-c2cccs2)n1	ZINC000036975077	172842354	/nfs/dbraw/zinc/84/23/54/172842354.db2.gz	OQGHEKLKPZETRS-UHFFFAOYSA-N	-1	0	281.297	-0.055	10	0		CBAERM
CNC(=O)CN(C)S(=O)(=O)c1ccccc1C(=O)[O-]	ZINC000037271014	173082417	/nfs/dbraw/zinc/08/24/17/173082417.db2.gz	KYIYWWNVSXRACQ-UHFFFAOYSA-N	-1	0	286.309	-0.249	10	0		CBAERM
CN(C)C(=O)CN(C)C(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000037271911	173083346	/nfs/dbraw/zinc/08/33/46/173083346.db2.gz	CCJSAHLYQGQHOJ-VIFPVBQESA-N	-1	0	271.317	-0.077	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)[C@H](O)c1ccccc1	ZINC000037375039	173164250	/nfs/dbraw/zinc/16/42/50/173164250.db2.gz	YWKHSOCSVRBOIE-GMTAPVOTSA-N	-1	0	265.265	-0.234	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)[C@@H](O)c1ccccc1	ZINC000037375183	173164520	/nfs/dbraw/zinc/16/45/20/173164520.db2.gz	JMUZBAXVBOLKPR-NSHDSACASA-N	-1	0	266.253	-0.963	10	0		CBAERM
C[C@@H](SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000037405466	173181150	/nfs/dbraw/zinc/18/11/50/173181150.db2.gz	INHXBANLDCJXKS-HTQZYQBOSA-N	-1	0	295.382	-0.162	10	0		CBAERM
C[C@H](SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000037405465	173181312	/nfs/dbraw/zinc/18/13/12/173181312.db2.gz	INHXBANLDCJXKS-JGVFFNPUSA-N	-1	0	295.382	-0.162	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1ccc(Cl)nc1)C(=O)[O-]	ZINC000037411390	173188282	/nfs/dbraw/zinc/18/82/82/173188282.db2.gz	UVWGDYHTDAKJMG-LURJTMIESA-N	-1	0	271.660	-0.207	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)CNC(=O)c1cccs1)C(=O)[O-]	ZINC000037412890	173189586	/nfs/dbraw/zinc/18/95/86/173189586.db2.gz	XKQQQGBBHZJTFY-IMTBSYHQSA-N	-1	0	286.309	-0.572	10	0		CBAERM
C[C@H](O)[C@H](NS(=O)(=O)N(C)C1CCCCC1)C(=O)[O-]	ZINC000037418434	173195633	/nfs/dbraw/zinc/19/56/33/173195633.db2.gz	RWTJOAYZMYANHP-WPRPVWTQSA-N	-1	0	294.373	-0.081	10	0		CBAERM
CSCC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000037431202	173201896	/nfs/dbraw/zinc/20/18/96/173201896.db2.gz	PNFXBMFQZCMMEQ-SFYZADRCSA-N	-1	0	295.382	-0.256	10	0		CBAERM
CSCC[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000037431203	173202076	/nfs/dbraw/zinc/20/20/76/173202076.db2.gz	PNFXBMFQZCMMEQ-HTQZYQBOSA-N	-1	0	295.382	-0.256	10	0		CBAERM
CCOCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000037432604	173202853	/nfs/dbraw/zinc/20/28/53/173202853.db2.gz	HBMGZILLQPDALP-VIFPVBQESA-N	-1	0	255.274	-0.052	10	0		CBAERM
C[C@@H](NC(=O)Cn1nnc(-c2cccs2)n1)C(=O)[O-]	ZINC000037434649	173205733	/nfs/dbraw/zinc/20/57/33/173205733.db2.gz	XCFLOEOCHCESJK-ZCFIWIBFSA-N	-1	0	281.297	-0.009	10	0		CBAERM
CC[C@@H](C)[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000037448490	173216367	/nfs/dbraw/zinc/21/63/67/173216367.db2.gz	JXARZVBYYWYLNJ-XCBNKYQSSA-N	-1	0	283.284	-0.848	10	0		CBAERM
Cc1cc(OCC(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])no1	ZINC000037450005	173216806	/nfs/dbraw/zinc/21/68/06/173216806.db2.gz	XSDGEJFYMNNVKP-HTQZYQBOSA-N	-1	0	270.241	-0.592	10	0		CBAERM
NC(=O)CSCCC(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000037454615	173219616	/nfs/dbraw/zinc/21/96/16/173219616.db2.gz	QYRZMAVOKHAUOS-LURJTMIESA-N	-1	0	278.355	-0.419	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@@H](C)NC(C)=O)C1	ZINC000037454976	173220081	/nfs/dbraw/zinc/22/00/81/173220081.db2.gz	QMGJGAQDUGMNKG-FTLITQJKSA-N	-1	0	258.274	-0.789	10	0		CBAERM
Cc1[nH]c(=O)sc1S(=O)(=O)N[C@@H](C)CC(=O)[O-]	ZINC000037463876	173225306	/nfs/dbraw/zinc/22/53/06/173225306.db2.gz	IGCNUVAFOPHOEQ-BYPYZUCNSA-N	-1	0	280.327	-0.114	10	0		CBAERM
NC(=O)CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000037527634	173251641	/nfs/dbraw/zinc/25/16/41/173251641.db2.gz	QXSHFMQECCUJSQ-SECBINFHSA-N	-1	0	271.294	-0.418	10	0		CBAERM
O=C([O-])Cn1cc(S(=O)(=O)NC[C@@H]2CCOC2)cn1	ZINC000037738053	173657811	/nfs/dbraw/zinc/65/78/11/173657811.db2.gz	SGCDXAURHJADOU-QMMMGPOBSA-N	-1	0	289.313	-0.718	10	0		CBAERM
CS(=O)(=O)CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-]	ZINC000037739298	173659718	/nfs/dbraw/zinc/65/97/18/173659718.db2.gz	CJUXDNHIVVTFKV-DTWKUNHWSA-N	-1	0	275.326	-0.186	10	0		CBAERM
CCCCN(CC(N)=O)S(=O)(=O)CCC(=O)[O-]	ZINC000037837247	173794699	/nfs/dbraw/zinc/79/46/99/173794699.db2.gz	UZEVBFFENVWNAA-UHFFFAOYSA-N	-1	0	266.319	-0.622	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)c1ccc(=O)n(CCOC)n1	ZINC000038022804	174004272	/nfs/dbraw/zinc/00/42/72/174004272.db2.gz	FQPPZXOQXCVFFU-UHFFFAOYSA-N	-1	0	297.311	-0.174	10	0		CBAERM
O=C([O-])C[C@@H]1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1	ZINC000038025800	174010677	/nfs/dbraw/zinc/01/06/77/174010677.db2.gz	CJGQFZBFOULGRX-ZETCQYMHSA-N	-1	0	281.268	-0.055	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)CCn2ccnn2)cn1	ZINC000038029834	174021054	/nfs/dbraw/zinc/02/10/54/174021054.db2.gz	QRCYYCMFZDIFNQ-UHFFFAOYSA-N	-1	0	264.245	-0.412	10	0		CBAERM
C[C@@H]1CC(=O)N([C@H](CCS(C)(=O)=O)C(=O)[O-])C1=O	ZINC000038051853	174063360	/nfs/dbraw/zinc/06/33/60/174063360.db2.gz	KSJAJCNTONKKCW-RNFRBKRXSA-N	-1	0	277.298	-0.731	10	0		CBAERM
NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000040471112	174279455	/nfs/dbraw/zinc/27/94/55/174279455.db2.gz	OMSMPWHEGLNQOD-ZJUUUORDSA-N	-1	0	279.296	-0.999	10	0	endogenous,in-man	CBAERM
NC(=O)C[C@@H](N)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000040478972	174283722	/nfs/dbraw/zinc/28/37/22/174283722.db2.gz	OMXMXMOUYJDRAJ-SECBINFHSA-N	-1	0	265.269	-0.796	10	0		CBAERM
C[C@H]1CCCCN1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000040524452	174312953	/nfs/dbraw/zinc/31/29/53/174312953.db2.gz	JOOWQTTWUWVJSL-YUMQZZPRSA-N	-1	0	257.290	-0.101	10	0		CBAERM
NC(=O)[C@H]1CCCN(C(=O)N2CCC[C@@H]2C(=O)[O-])C1	ZINC000040547510	174325853	/nfs/dbraw/zinc/32/58/53/174325853.db2.gz	SRTXRQKOHSRCJY-DTWKUNHWSA-N	-1	0	269.301	-0.147	10	0		CBAERM
C[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000040591352	174347197	/nfs/dbraw/zinc/34/71/97/174347197.db2.gz	JSTGMGPRNZOGFV-RQJHMYQMSA-N	-1	0	264.303	-0.712	10	0		CBAERM
CC[C@@H](NC(=O)N1CCC[C@H]1C(=O)NC)C(=O)[O-]	ZINC000042397485	174709556	/nfs/dbraw/zinc/70/95/56/174709556.db2.gz	NSONYCFMUAWBPY-SFYZADRCSA-N	-1	0	257.290	-0.230	10	0		CBAERM
COC[C@H](O)CN(C)S(=O)(=O)c1ccc(C(=O)[O-])o1	ZINC000042510284	174764108	/nfs/dbraw/zinc/76/41/08/174764108.db2.gz	SIFADPOJBZBLMW-SSDOTTSWSA-N	-1	0	293.297	-0.394	10	0		CBAERM
CCN(CC)C(=O)[C@H](C)NS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000042522864	174773370	/nfs/dbraw/zinc/77/33/70/174773370.db2.gz	OMPHNJFMHXDKTQ-YUMQZZPRSA-N	-1	0	280.346	-0.364	10	0		CBAERM
CC[C@H](C)[C@@H](NS(=O)(=O)[C@@H](C)C(=O)[O-])C(=O)OC	ZINC000042523113	174773915	/nfs/dbraw/zinc/77/39/15/174773915.db2.gz	MTAFXJHFOCQQRG-BIIVOSGPSA-N	-1	0	281.330	-0.033	10	0		CBAERM
COCCCN(CCOC)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000042523647	174774280	/nfs/dbraw/zinc/77/42/80/174774280.db2.gz	IRLIDPCMRUNXRN-VIFPVBQESA-N	-1	0	283.346	-0.226	10	0		CBAERM
CC(C)N(CCCO)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000042526808	174776698	/nfs/dbraw/zinc/77/66/98/174776698.db2.gz	ZWRJMXDWVJJODS-DTWKUNHWSA-N	-1	0	262.306	-0.377	10	0		CBAERM
CC(C)N(CCCO)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000042526799	174776808	/nfs/dbraw/zinc/77/68/08/174776808.db2.gz	CETOAGSCZIXRGK-ZJUUUORDSA-N	-1	0	274.317	-0.281	10	0		CBAERM
CCN(CC(=O)OC)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000042528342	174778725	/nfs/dbraw/zinc/77/87/25/174778725.db2.gz	RPELLIDELCYMAP-POYBYMJQSA-N	-1	0	262.262	-0.975	10	0		CBAERM
COC(=O)CCN(C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000042552484	174791024	/nfs/dbraw/zinc/79/10/24/174791024.db2.gz	XZOQKJAUXFSVQQ-JGVFFNPUSA-N	-1	0	274.273	-0.879	10	0		CBAERM
CC[C@H](C)[C@H](NC(=O)N[C@@H](C)C(=O)NC)C(=O)[O-]	ZINC000042575578	174801870	/nfs/dbraw/zinc/80/18/70/174801870.db2.gz	XHVVGEFKNCTMJZ-FXQIFTODSA-N	-1	0	259.306	-0.081	10	0		CBAERM
CNC(=O)[C@H](C)NC(=O)N(CCC(=O)[O-])C1CC1	ZINC000042575668	174801876	/nfs/dbraw/zinc/80/18/76/174801876.db2.gz	CQAIWKRXKIBIBW-ZETCQYMHSA-N	-1	0	257.290	-0.230	10	0		CBAERM
C[C@H](CN(C)C(=O)NCC(=O)NC1CC1)C(=O)[O-]	ZINC000042709116	174851549	/nfs/dbraw/zinc/85/15/49/174851549.db2.gz	HGUCPTJBIMUSSE-SSDOTTSWSA-N	-1	0	257.290	-0.373	10	0		CBAERM
C[C@H](CN(C)C(=O)N1CCN(CCO)CC1)C(=O)[O-]	ZINC000042709178	174851579	/nfs/dbraw/zinc/85/15/79/174851579.db2.gz	PONSDWXIAVACLS-SNVBAGLBSA-N	-1	0	273.333	-0.631	10	0		CBAERM
COC[C@H](O)CN(C)C(=O)N(C)C[C@@H](C)C(=O)[O-]	ZINC000042710393	174852405	/nfs/dbraw/zinc/85/24/05/174852405.db2.gz	VVTPOCKMFQBXJH-RKDXNWHRSA-N	-1	0	262.306	-0.302	10	0		CBAERM
COC(=O)[C@H](C)CN(C)C(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000042711074	174852670	/nfs/dbraw/zinc/85/26/70/174852670.db2.gz	HTTPEMGAUBJLEP-SFYZADRCSA-N	-1	0	276.289	-0.728	10	0		CBAERM
CCCN(CC(=O)OC)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000042727730	174857704	/nfs/dbraw/zinc/85/77/04/174857704.db2.gz	ZGJGZEVHJLJBPI-CBAPKCEASA-N	-1	0	276.289	-0.585	10	0		CBAERM
CC(C)[C@@H](NS(=O)(=O)c1ccc(=O)[nH]c1)C(=O)[O-]	ZINC000043438538	175045728	/nfs/dbraw/zinc/04/57/28/175045728.db2.gz	CHJTUUCSYQSYRM-SECBINFHSA-N	-1	0	274.298	-0.238	10	0		CBAERM
COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000043438396	175045883	/nfs/dbraw/zinc/04/58/83/175045883.db2.gz	BZWNKXKLQMKWLF-YUMQZZPRSA-N	-1	0	276.289	-0.681	10	0		CBAERM
CCN1C[C@H](C(=O)N[C@]2(C(=O)[O-])CCSC2)CC1=O	ZINC000043510040	175060149	/nfs/dbraw/zinc/06/01/49/175060149.db2.gz	NULHLSPMLXQHRT-PRHODGIISA-N	-1	0	286.353	-0.069	10	0		CBAERM
O=C([O-])Cn1nc(C(=O)N2CCCCC2)ccc1=O	ZINC000045949795	175388365	/nfs/dbraw/zinc/38/83/65/175388365.db2.gz	MUKLIHBJQCSCSD-UHFFFAOYSA-N	-1	0	265.269	-0.046	10	0		CBAERM
CCN1C[C@@H](C(=O)N[C@@H](CCOC)C(=O)[O-])CC1=O	ZINC000052785019	175538523	/nfs/dbraw/zinc/53/85/23/175538523.db2.gz	WALDOWCNXZYFET-IUCAKERBSA-N	-1	0	272.301	-0.539	10	0		CBAERM
CCOCCCNC(=O)N[C@@H](CC(=O)OC)C(=O)[O-]	ZINC000071337766	176128572	/nfs/dbraw/zinc/12/85/72/176128572.db2.gz	NXWBEVMHHXDNKH-QMMMGPOBSA-N	-1	0	276.289	-0.272	10	0		CBAERM
COCCCNC(=O)N[C@@H](CC(=O)OC)C(=O)[O-]	ZINC000071337797	176128848	/nfs/dbraw/zinc/12/88/48/176128848.db2.gz	KOWMUDQVRSBAGK-ZETCQYMHSA-N	-1	0	262.262	-0.662	10	0		CBAERM
Cc1ccncc1NC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000071414597	176159487	/nfs/dbraw/zinc/15/94/87/176159487.db2.gz	RGIPTIGRWZUCTG-ZETCQYMHSA-N	-1	0	266.257	-0.160	10	0		CBAERM
COC(=O)Cn1c(=O)c2ccccc2n(CC(=O)[O-])c1=O	ZINC000073658514	176483871	/nfs/dbraw/zinc/48/38/71/176483871.db2.gz	DAWGWFSHVIFDNN-UHFFFAOYSA-N	-1	0	292.247	-0.579	10	0		CBAERM
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CC[C@H](NS(=O)(=O)c1ccccc1[O-])C(N)=O	ZINC000379200724	420196399	/nfs/dbraw/zinc/19/63/99/420196399.db2.gz	YMVPFZNZRIEBTF-ZETCQYMHSA-N	-1	0	258.299	-0.066	10	0		CBAERM
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CCOC(=O)c1nc2ncc([S@](=O)[O-])cn2n1	ZINC000675061384	544923614	/nfs/dbraw/zinc/92/36/14/544923614.db2.gz	GCALHERDAJAYCK-UHFFFAOYSA-N	-1	0	256.243	-0.118	10	0		CBAERM
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CC[C@@H](NS(=O)(=O)[C@H]1CCCOC1)C(=O)[O-]	ZINC000309541240	329666195	/nfs/dbraw/zinc/66/61/95/329666195.db2.gz	DWRPEPZGJVISCO-JGVFFNPUSA-N	-1	0	251.304	-0.052	10	0		CBAERM
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CC(C)n1nnnc1CN1CCOC[C@@H]1C(=O)[O-]	ZINC000568060747	334788551	/nfs/dbraw/zinc/78/85/51/334788551.db2.gz	NKCDLBRNIMQTMV-MRVPVSSYSA-N	-1	0	255.278	-0.461	10	0		CBAERM
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CC[NH2+]C(C)(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000061298015	519905697	/nfs/dbraw/zinc/90/56/97/519905697.db2.gz	PILBZSRSQAGLTO-ZETCQYMHSA-N	-1	0	260.290	-0.191	10	0		CBAERM
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CCOC(=O)CNC(=O)NC(=O)C[C@H](C)CC(=O)[O-]	ZINC000061832955	520785086	/nfs/dbraw/zinc/78/50/86/520785086.db2.gz	MMEWANJFFCIYGI-ZETCQYMHSA-N	-1	0	274.273	-0.124	10	0		CBAERM
CCNC(=O)[C@@H](C)NC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049228130	521743364	/nfs/dbraw/zinc/74/33/64/521743364.db2.gz	OCLQFAVDUVGJGV-HTQZYQBOSA-N	-1	0	257.290	-0.230	10	0		CBAERM
CNC(=O)c1cc(S(=O)(=O)[N-]c2nnc[nH]2)cn1C	ZINC000061844864	521793448	/nfs/dbraw/zinc/79/34/48/521793448.db2.gz	SSQTUVWCDIDDNO-UHFFFAOYSA-N	-1	0	284.301	-0.696	10	0		CBAERM
COCC[C@@H](NC(=O)N(C)CC(=O)OC)C(=O)[O-]	ZINC000052786695	521838147	/nfs/dbraw/zinc/83/81/47/521838147.db2.gz	CQAQVEOJEIOMQY-SSDOTTSWSA-N	-1	0	262.262	-0.710	10	0		CBAERM
CN(CC(=O)N[C@H](C(=O)[O-])C1CC1)c1ncccn1	ZINC000054500830	522494525	/nfs/dbraw/zinc/49/45/25/522494525.db2.gz	PKQQAKBLWJZIIW-JTQLQIEISA-N	-1	0	264.285	-0.108	10	0		CBAERM
CNc1ncccc1S(=O)(=O)NCc1nnn[n-]1	ZINC000050672808	522713093	/nfs/dbraw/zinc/71/30/93/522713093.db2.gz	VXMCSUQGJBUQNG-UHFFFAOYSA-N	-1	0	269.290	-0.885	10	0		CBAERM
CO[C@@H](C(=O)N[C@H](CO)C(=O)[O-])c1ccccc1	ZINC000050437158	523330332	/nfs/dbraw/zinc/33/03/32/523330332.db2.gz	FJUNGLXBDKYGPM-NXEZZACHSA-N	-1	0	253.254	-0.064	10	0		CBAERM
CN(C(=O)CN1C[C@H](C(=O)[O-])CCC1=O)C1CC1	ZINC000050920095	523823302	/nfs/dbraw/zinc/82/33/02/523823302.db2.gz	SDAZAYHPPJXOJG-MRVPVSSYSA-N	-1	0	254.286	-0.070	10	0		CBAERM
CN(C(=O)N[C@H]1CCCNC1=O)C(C)(C)C(=O)[O-]	ZINC000061177248	523880721	/nfs/dbraw/zinc/88/07/21/523880721.db2.gz	YAAXQAFBAUAXJG-ZETCQYMHSA-N	-1	0	257.290	-0.230	10	0		CBAERM
CNC(=O)CN(C)C(=O)N1CCC(C)(C(=O)[O-])CC1	ZINC000062843125	524070199	/nfs/dbraw/zinc/07/01/99/524070199.db2.gz	GNJQUSATNHNFJB-UHFFFAOYSA-N	-1	0	271.317	-0.029	10	0		CBAERM
C[C@H](NC(=O)N[C@H](C(=O)[O-])C1CC1)C(=O)N(C)C	ZINC000054525115	525098064	/nfs/dbraw/zinc/09/80/64/525098064.db2.gz	JFSUBBPZAJOWPY-XPUUQOCRSA-N	-1	0	257.290	-0.375	10	0		CBAERM
C[C@H](C(=O)N1CCOCC1)n1cc(C(=O)[O-])nn1	ZINC000050213618	525986078	/nfs/dbraw/zinc/98/60/78/525986078.db2.gz	VVMIKMBHBLNLEX-SSDOTTSWSA-N	-1	0	254.246	-0.604	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)NCc1nccs1	ZINC000049539726	526334150	/nfs/dbraw/zinc/33/41/50/526334150.db2.gz	MHJQKLARFCNKQW-NKWVEPMBSA-N	-1	0	271.298	-0.128	10	0		CBAERM
NC(=O)CNC(=O)NC[C@@H](C(=O)[O-])c1ccccc1	ZINC000061610044	526887062	/nfs/dbraw/zinc/88/70/62/526887062.db2.gz	KZSYFRXHSTXMGM-SECBINFHSA-N	-1	0	265.269	-0.361	10	0		CBAERM
Cc1ncc(CNC(=O)N[C@@H](CO)C(=O)[O-])s1	ZINC000049539568	527264766	/nfs/dbraw/zinc/26/47/66/527264766.db2.gz	ZHIUCEOCDNXTAX-ZETCQYMHSA-N	-1	0	259.287	-0.304	10	0		CBAERM
O=C([O-])CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1	ZINC000050916886	527566780	/nfs/dbraw/zinc/56/67/80/527566780.db2.gz	VBGJCQHNAGNXGK-VIFPVBQESA-N	-1	0	270.285	-0.689	10	0		CBAERM
O=C([O-])CC(=O)N1CCC[C@@H]1C(=O)N1CCOCC1	ZINC000050916884	527566807	/nfs/dbraw/zinc/56/68/07/527566807.db2.gz	VBGJCQHNAGNXGK-SECBINFHSA-N	-1	0	270.285	-0.689	10	0		CBAERM
O=C([O-])CCC(=O)NC(=O)N1CCS(=O)CC1	ZINC000049693000	527571401	/nfs/dbraw/zinc/57/14/01/527571401.db2.gz	HWCDFESHXHXPPN-UHFFFAOYSA-N	-1	0	262.287	-0.848	10	0		CBAERM
O=C([O-])CSc1nnnn1C[C@H]1CCS(=O)(=O)C1	ZINC000050603098	527624728	/nfs/dbraw/zinc/62/47/28/527624728.db2.gz	WSMJTEJFHGMCEW-ZCFIWIBFSA-N	-1	0	292.342	-0.716	10	0		CBAERM
O=C([O-])[C@@H](NC(=O)NC1CCS(=O)(=O)CC1)C1CC1	ZINC000054524809	527651518	/nfs/dbraw/zinc/65/15/18/527651518.db2.gz	JFPNSODOKLBTPL-VIFPVBQESA-N	-1	0	290.341	-0.274	10	0		CBAERM
O=C([O-])[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C1CC1	ZINC000054524218	527652342	/nfs/dbraw/zinc/65/23/42/527652342.db2.gz	BHWPHZKVPPEAFZ-YUMQZZPRSA-N	-1	0	276.314	-0.664	10	0		CBAERM
COC(=O)[C@H]1CCC[C@H]1S(=O)(=O)N(C)CC(=O)[O-]	ZINC000263546728	536788581	/nfs/dbraw/zinc/78/85/81/536788581.db2.gz	HNRJUJFMWCTLBC-JGVFFNPUSA-N	-1	0	279.314	-0.326	10	0		CBAERM
COCCOCCC(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-]	ZINC000262127991	536899594	/nfs/dbraw/zinc/89/95/94/536899594.db2.gz	JWOKHKLNKJCHCX-NXEZZACHSA-N	-1	0	275.301	-0.260	10	0		CBAERM
CSCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050026780	571764523	/nfs/dbraw/zinc/76/45/23/571764523.db2.gz	SXGAGTVDWKQYCX-NKWVEPMBSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
[NH3+][C@H](CS[C@@H]1C[C@H](O)C=C[C@@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000100891528	571842583	/nfs/dbraw/zinc/84/25/83/571842583.db2.gz	SPXVLTDISXZSFM-KCGFPETGSA-N	-1	0	291.325	-0.973	10	0	endogenous,in-vitro	CBAERM
Cc1nc(CN2CCN([C@]3(C(=O)[O-])CCOC3)CC2)no1	ZINC000886071914	584430822	/nfs/dbraw/zinc/43/08/22/584430822.db2.gz	PMUUYPRBTYQIRH-CYBMUJFWSA-N	-1	0	296.327	-0.261	10	0		CBAERM
CCn1[n-]nnc1=NC(=O)N[C@H](C)[C@H]1CCCO1	ZINC000888343367	584493809	/nfs/dbraw/zinc/49/38/09/584493809.db2.gz	GJOBOUVFPGPEJY-HTQZYQBOSA-N	-1	0	254.294	-0.196	10	0		CBAERM
CCn1[n-]nnc1=NC(=O)N[C@@H](C)[C@@H]1CCCO1	ZINC000888343370	584493842	/nfs/dbraw/zinc/49/38/42/584493842.db2.gz	GJOBOUVFPGPEJY-YUMQZZPRSA-N	-1	0	254.294	-0.196	10	0		CBAERM
CCN1CCO[C@@H](C(=O)N2CCC[C@@H]2c2nnn[n-]2)C1	ZINC000900390659	584802238	/nfs/dbraw/zinc/80/22/38/584802238.db2.gz	FHHOKXSDMNCSKR-NXEZZACHSA-N	-1	0	280.332	-0.416	10	0		CBAERM
C[C@H](O)[C@H](NS(=O)(=O)c1cccnc1Cl)C(=O)[O-]	ZINC000036813420	656001843	/nfs/dbraw/zinc/00/18/43/656001843.db2.gz	NKGCOLUQQFSZHN-FSPLSTOPSA-N	-1	0	294.716	-0.153	10	0		CBAERM
NC(=O)C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)[O-]	ZINC000037405967	656002640	/nfs/dbraw/zinc/00/26/40/656002640.db2.gz	YFGLBYDJOQHZJS-FGEFZZPRSA-N	-1	0	298.320	-0.095	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)NCC[C@@H]1CCCO1	ZINC000044511269	656010643	/nfs/dbraw/zinc/01/06/43/656010643.db2.gz	MSJJUBHJTOTCRL-KXUCPTDWSA-N	-1	0	272.301	-0.215	10	0		CBAERM
O=C([O-])Cn1cc(I)nn1	ZINC000084654433	656051590	/nfs/dbraw/zinc/05/15/90/656051590.db2.gz	LYEAOPYLXGHDLZ-UHFFFAOYSA-N	-1	0	252.999	-0.033	10	0		CBAERM
C[C@@H]1CN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@@H](C)O1	ZINC000090717914	656057143	/nfs/dbraw/zinc/05/71/43/656057143.db2.gz	MNZZZSFQPZMHKS-HTQZYQBOSA-N	-1	0	268.273	-0.388	10	0		CBAERM
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000230116066	656111550	/nfs/dbraw/zinc/11/15/50/656111550.db2.gz	IDVNJNXQWNTKJA-DOLQZWNJSA-N	-1	0	284.312	-0.269	10	0		CBAERM
CN(CCC(=O)[O-])S(=O)(=O)[C@H]1CCCOC1	ZINC000261592751	656125229	/nfs/dbraw/zinc/12/52/29/656125229.db2.gz	WDNACEHWWDYUQV-QMMMGPOBSA-N	-1	0	251.304	-0.098	10	0		CBAERM
CCC[C@@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)C(=O)[O-]	ZINC000262284846	656130703	/nfs/dbraw/zinc/13/07/03/656130703.db2.gz	MBCBKALCVCAOJY-SCSAIBSYSA-N	-1	0	270.245	-0.547	10	0		CBAERM
COC(=O)c1ncsc1S(=O)(=O)[N-][C@@H](C)[C@@H](C)O	ZINC000344909902	656154469	/nfs/dbraw/zinc/15/44/69/656154469.db2.gz	DJKINVHBKUPMLE-NTSWFWBYSA-N	-1	0	294.354	-0.023	10	0		CBAERM
O=C([O-])C1(C(=O)N[C@@H]2CCCNC2=O)CCSCC1	ZINC000706804596	656188983	/nfs/dbraw/zinc/18/89/83/656188983.db2.gz	LPEXTHVERFNYNX-MRVPVSSYSA-N	-1	0	286.353	-0.021	10	0		CBAERM
CCN1CC[C@@H](NC(=O)NC2CC(C(=O)[O-])C2)C1=O	ZINC000708626367	656194247	/nfs/dbraw/zinc/19/42/47/656194247.db2.gz	JIDCCGSGFRGTDI-AMDVSUOASA-N	-1	0	269.301	-0.230	10	0		CBAERM
O=C([O-])[C@]12CN(C(=O)Cn3cnnn3)C[C@H]1CCCC2	ZINC000715834072	656220640	/nfs/dbraw/zinc/22/06/40/656220640.db2.gz	DRPVNNWBQXQJEJ-BXKDBHETSA-N	-1	0	279.300	-0.224	10	0		CBAERM
CN(CC(=O)[O-])C(=O)N[C@H]1CC(=O)N(CC2CC2)C1	ZINC000716824070	656224689	/nfs/dbraw/zinc/22/46/89/656224689.db2.gz	XXCSBWBISPEVHF-VIFPVBQESA-N	-1	0	269.301	-0.277	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1cccc(F)c1N)C(=O)[O-]	ZINC000082698667	178199165	/nfs/dbraw/zinc/19/91/65/178199165.db2.gz	INNWYDFYCDBEPQ-SSDOTTSWSA-N	-1	0	269.232	-0.534	10	0		CBAERM
COc1ccc(C(=O)NCC(=O)NCC(=O)[O-])c(N)c1	ZINC000082698679	178199190	/nfs/dbraw/zinc/19/91/90/178199190.db2.gz	QIGHVEIUJKAZIJ-UHFFFAOYSA-N	-1	0	281.268	-0.792	10	0		CBAERM
[NH3+]Cc1ccc(C(=O)N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000082698708	178199402	/nfs/dbraw/zinc/19/94/02/178199402.db2.gz	MFUYHNMNZFAYAF-UHFFFAOYSA-N	-1	0	266.253	-0.243	10	0		CBAERM
O=C([O-])c1cccnc1C(=O)N1CCN(CCO)CC1	ZINC000083238164	178365452	/nfs/dbraw/zinc/36/54/52/178365452.db2.gz	BLFNHGNUKTZPBR-UHFFFAOYSA-N	-1	0	279.296	-0.470	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1S(=O)(=O)N[C@@H]1CCCOC1	ZINC000103966336	185869857	/nfs/dbraw/zinc/86/98/57/185869857.db2.gz	FSZUBWSEWMCHPG-NXEZZACHSA-N	-1	0	292.357	-0.061	10	0		CBAERM
C[C@@H]1CN(C(=O)NCCCC(N)=O)C[C@@H]1C(=O)[O-]	ZINC000104216116	185934043	/nfs/dbraw/zinc/93/40/43/185934043.db2.gz	ABEGGBVOCMHMKQ-SFYZADRCSA-N	-1	0	257.290	-0.386	10	0		CBAERM
CC(C)[C@H]1SC[C@H](C(=O)[O-])N1C(=O)Cn1cnnn1	ZINC000104257340	185945803	/nfs/dbraw/zinc/94/58/03/185945803.db2.gz	QKRNLKXOZDNWCB-VXNVDRBHSA-N	-1	0	285.329	-0.316	10	0		CBAERM
NC(=O)CN(CC(N)=O)Cc1ccsc1C(=O)[O-]	ZINC000104329857	185971722	/nfs/dbraw/zinc/97/17/22/185971722.db2.gz	BTNGYSDFZLBHNK-UHFFFAOYSA-N	-1	0	271.298	-0.781	10	0		CBAERM
C[C@@H](NC(N)=O)C(=O)Nc1ccnc(C(=O)[O-])c1	ZINC000104343888	185976163	/nfs/dbraw/zinc/97/61/63/185976163.db2.gz	DOJADTUJSSIOQR-RXMQYKEDSA-N	-1	0	252.230	-0.225	10	0		CBAERM
NC(=O)[C@@H]1O[N-]C(=O)[C@H]1NC(=O)c1ccc(Cl)cc1	ZINC000090623899	180015206	/nfs/dbraw/zinc/01/52/06/180015206.db2.gz	AJMVWTRUUUOPAS-JGVFFNPUSA-N	-1	0	283.671	-0.646	10	0		CBAERM
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000090697354	180026985	/nfs/dbraw/zinc/02/69/85/180026985.db2.gz	WKQDDTDYSVHNOV-IUCAKERBSA-N	-1	0	260.290	-0.901	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NCc1cscn1	ZINC000104446952	186005031	/nfs/dbraw/zinc/00/50/31/186005031.db2.gz	PKOAZKFWKMNCNR-SFYZADRCSA-N	-1	0	271.298	-0.128	10	0		CBAERM
CC(C)C[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050027208	351497670	/nfs/dbraw/zinc/49/76/70/351497670.db2.gz	YBAFDPFAUTYYRW-SFYZADRCSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
COC(=O)C[C@H](NC(=O)Nc1nncs1)C(=O)[O-]	ZINC000071337633	351644145	/nfs/dbraw/zinc/64/41/45/351644145.db2.gz	ARBOXRXJWSLOFC-BYPYZUCNSA-N	-1	0	274.258	-0.324	10	0		CBAERM
COC[C@@H]1CCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000081043495	351702916	/nfs/dbraw/zinc/70/29/16/351702916.db2.gz	XFMWQRPVYZQRHS-SSDOTTSWSA-N	-1	0	289.313	-0.235	10	0		CBAERM
C[C@@]1(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])CCCO1	ZINC000094796832	351765239	/nfs/dbraw/zinc/76/52/39/351765239.db2.gz	VFQRUPDCDFSSBU-JTQLQIEISA-N	-1	0	289.313	-0.045	10	0		CBAERM
O=C([O-])[C@@H]1CNCCN1S(=O)(=O)Cc1cccnc1	ZINC000095073819	351767270	/nfs/dbraw/zinc/76/72/70/351767270.db2.gz	PYGRGSFWPJDTTR-JTQLQIEISA-N	-1	0	285.325	-0.730	10	0		CBAERM
O=C([O-])[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1	ZINC000095078182	351767805	/nfs/dbraw/zinc/76/78/05/351767805.db2.gz	GICZDSIURUBIIM-ZETCQYMHSA-N	-1	0	276.339	-0.205	10	0		CBAERM
C[C@@]1(C(=O)NCc2cn(CC(=O)[O-])nn2)CCCO1	ZINC000122823882	187053879	/nfs/dbraw/zinc/05/38/79/187053879.db2.gz	DPHVEOIWFSYNMB-NSHDSACASA-N	-1	0	268.273	-0.452	10	0		CBAERM
COC[C@@H](NC(=O)N1CC[C@@H](COC)C1)C(=O)[O-]	ZINC000159502457	351964504	/nfs/dbraw/zinc/96/45/04/351964504.db2.gz	FSDCJOLIMRWSTQ-RKDXNWHRSA-N	-1	0	260.290	-0.236	10	0		CBAERM
C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000169319090	351996103	/nfs/dbraw/zinc/99/61/03/351996103.db2.gz	NEBQAOKWOJRGAW-GDPRMGEGSA-N	-1	0	266.297	-0.493	10	0		CBAERM
COCCN1C[C@@H](C(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)CC1=O	ZINC000227143910	352255897	/nfs/dbraw/zinc/25/58/97/352255897.db2.gz	AVHVZAIZNMSYDL-OUAUKWLOSA-N	-1	0	298.339	-0.340	10	0		CBAERM
CCC[C@@H](NC(=O)NCc1ncn(C)n1)C(=O)[O-]	ZINC000227483642	352258456	/nfs/dbraw/zinc/25/84/56/352258456.db2.gz	DUVHPGFBPFLRLG-SSDOTTSWSA-N	-1	0	255.278	-0.132	10	0		CBAERM
Cc1ncc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)s1	ZINC000230012432	352268990	/nfs/dbraw/zinc/26/89/90/352268990.db2.gz	XMPCXJQZBZCMFX-MHTLYPKNSA-N	-1	0	280.327	-0.436	10	0		CBAERM
O=C([O-])CCc1cn(CC(=O)N2CCCC2)nn1	ZINC000231074134	352275532	/nfs/dbraw/zinc/27/55/32/352275532.db2.gz	COSPZEUEOWRSAH-UHFFFAOYSA-N	-1	0	252.274	-0.082	10	0		CBAERM
Cc1nc(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])no1	ZINC000231788114	352278207	/nfs/dbraw/zinc/27/82/07/352278207.db2.gz	LOLUJUIKOSUEMP-UHFFFAOYSA-N	-1	0	287.257	-0.722	10	0		CBAERM
C[C@@H]1C[C@@H](NS(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000235424283	352286563	/nfs/dbraw/zinc/28/65/63/352286563.db2.gz	ABPQCXKEDLXHLS-RQJHMYQMSA-N	-1	0	289.313	-0.046	10	0		CBAERM
NS(=O)(=O)N1C[C@H](C(=O)[O-])Cc2ccccc21	ZINC000236302649	352289500	/nfs/dbraw/zinc/28/95/00/352289500.db2.gz	FRYFVLRWXHSTRO-MRVPVSSYSA-N	-1	0	256.283	-0.047	10	0		CBAERM
COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C[C@H](C)c1nnn[n-]1	ZINC000248423566	352351197	/nfs/dbraw/zinc/35/11/97/352351197.db2.gz	FMKLHSLATCIMMX-BIIVOSGPSA-N	-1	0	267.289	-0.429	10	0		CBAERM
COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)C[C@@H](C)c1nnn[n-]1	ZINC000248423570	352351304	/nfs/dbraw/zinc/35/13/04/352351304.db2.gz	FMKLHSLATCIMMX-GJMOJQLCSA-N	-1	0	267.289	-0.429	10	0		CBAERM
C[C@@H](C(=O)[O-])N1CCSC[C@H]1S(C)(=O)=O	ZINC000251539239	352374940	/nfs/dbraw/zinc/37/49/40/352374940.db2.gz	IRMIAEYIIDFWGI-NKWVEPMBSA-N	-1	0	253.345	-0.121	10	0		CBAERM
C[C@H](CN(C)C(=O)NCCn1cncn1)C(=O)[O-]	ZINC000262469412	352423227	/nfs/dbraw/zinc/42/32/27/352423227.db2.gz	ZGMIXBFOBNPBHB-MRVPVSSYSA-N	-1	0	255.278	-0.360	10	0		CBAERM
C[C@@H]1C[C@H](C(=O)[O-])CN(C(=O)[C@@H]2CNC(=O)C2)C1	ZINC000263351082	352443620	/nfs/dbraw/zinc/44/36/20/352443620.db2.gz	PUOSGMJMFDMTNZ-VGMNWLOBSA-N	-1	0	254.286	-0.308	10	0		CBAERM
O=C([N-][C@@H]1COC[C@H]1O)C(F)(F)Br	ZINC000307123966	352752992	/nfs/dbraw/zinc/75/29/92/352752992.db2.gz	YAEVJZPFRBPUQE-QWWZWVQMSA-N	-1	0	260.034	-0.150	10	0		CBAERM
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NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)[O-])nc1	ZINC000035348076	172141834	/nfs/dbraw/zinc/14/18/34/172141834.db2.gz	SSFWCXBJCWNMMC-VIFPVBQESA-N	-1	0	263.253	-0.130	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1ccc(Cl)o1	ZINC000035384209	172166740	/nfs/dbraw/zinc/16/67/40/172166740.db2.gz	UOXVAICZANSWDQ-UHFFFAOYSA-N	-1	0	260.633	-0.136	10	0		CBAERM
Cc1ccc(O)c(C(=O)NCC(=O)NCC(=O)[O-])c1	ZINC000035384374	172167470	/nfs/dbraw/zinc/16/74/70/172167470.db2.gz	LLNKHDGVMSKGIK-UHFFFAOYSA-N	-1	0	266.253	-0.369	10	0		CBAERM
CCN(C(=O)CN[C@H](C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000035387626	172169347	/nfs/dbraw/zinc/16/93/47/172169347.db2.gz	JGZQNUQPFWSKFG-RKDXNWHRSA-N	-1	0	292.357	-0.915	10	0		CBAERM
CCCNC(=O)CN(C)C(=O)CN[C@H](C)C(=O)[O-]	ZINC000035388498	172170886	/nfs/dbraw/zinc/17/08/86/172170886.db2.gz	RKNIKKHETFICNQ-MRVPVSSYSA-N	-1	0	259.306	-0.966	10	0		CBAERM
CC(C)(C)[C@@H](NC(=O)CN1C(=O)CNC1=O)C(=O)[O-]	ZINC000035389241	172171449	/nfs/dbraw/zinc/17/14/49/172171449.db2.gz	BMGHVQMOFIEYAJ-QMMMGPOBSA-N	-1	0	271.273	-0.846	10	0		CBAERM
CC(C)(C)[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000035390081	172173292	/nfs/dbraw/zinc/17/32/92/172173292.db2.gz	BCDURCBGPPDSRA-QMMMGPOBSA-N	-1	0	253.258	-0.001	10	0		CBAERM
Cc1noc(C)c1CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000035390845	172174832	/nfs/dbraw/zinc/17/48/32/172174832.db2.gz	BCAJHLJPFJCIFH-SCZZXKLOSA-N	-1	0	268.269	-0.120	10	0		CBAERM
CC[C@H](NC(=O)c1ccc(=O)n(CCOC)n1)C(=O)[O-]	ZINC000035409014	172179381	/nfs/dbraw/zinc/17/93/81/172179381.db2.gz	DGYXIGBMSIOMRG-QMMMGPOBSA-N	-1	0	283.284	-0.517	10	0		CBAERM
CC[C@@H](NC(=O)[C@@H](CC(C)C)NS(C)(=O)=O)C(=O)[O-]	ZINC000035409374	172180010	/nfs/dbraw/zinc/18/00/10/172180010.db2.gz	SWCKCUCYFZNLJK-RKDXNWHRSA-N	-1	0	294.373	-0.070	10	0		CBAERM
CC[C@@H](NS(=O)(=O)c1sc(=O)[nH]c1C)C(=O)[O-]	ZINC000035410747	172181884	/nfs/dbraw/zinc/18/18/84/172181884.db2.gz	IKRMNBRQASBTIE-RXMQYKEDSA-N	-1	0	280.327	-0.114	10	0		CBAERM
COC(=O)[C@@H]1CCCN1C(=O)NC(=O)/C=C/C(=O)[O-]	ZINC000035423726	172192228	/nfs/dbraw/zinc/19/22/28/172192228.db2.gz	KCSCGZUMISMIMF-KPJROHGDSA-N	-1	0	270.241	-0.499	10	0		CBAERM
O=C([O-])c1ccc(NC(=O)CN2C(=O)CNC2=O)s1	ZINC000035424989	172193430	/nfs/dbraw/zinc/19/34/30/172193430.db2.gz	XFOXTSXKCDLZGM-UHFFFAOYSA-N	-1	0	283.265	-0.063	10	0		CBAERM
O=C([O-])CS(=O)(=O)NC[C@@H](O)c1ccccc1	ZINC000035600728	172289285	/nfs/dbraw/zinc/28/92/85/172289285.db2.gz	NLTRLCYAPMVIFP-SECBINFHSA-N	-1	0	259.283	-0.276	10	0		CBAERM
CNS(=O)(=O)c1c(C)nn(CCC(=O)[O-])c1C	ZINC000035658801	172333623	/nfs/dbraw/zinc/33/36/23/172333623.db2.gz	UDKBICILTPRMAO-UHFFFAOYSA-N	-1	0	261.303	-0.117	10	0		CBAERM
CCNS(=O)(=O)c1c(C)nn(CC(=O)[O-])c1C	ZINC000035658808	172333956	/nfs/dbraw/zinc/33/39/56/172333956.db2.gz	QCJJOLSWXOCDSA-UHFFFAOYSA-N	-1	0	261.303	-0.117	10	0		CBAERM
COCCNS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035658779	172334054	/nfs/dbraw/zinc/33/40/54/172334054.db2.gz	XXCHBMNSVFEJOD-UHFFFAOYSA-N	-1	0	277.302	-0.718	10	0		CBAERM
Cc1oncc1C(=O)N1CCN(CC(=O)[O-])CC1	ZINC000035680327	172350998	/nfs/dbraw/zinc/35/09/98/172350998.db2.gz	XFYYSJYCVJTYJT-UHFFFAOYSA-N	-1	0	253.258	-0.175	10	0		CBAERM
CC(=O)N[C@H](C)C(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000035680841	172352873	/nfs/dbraw/zinc/35/28/73/172352873.db2.gz	KOWZUIJTKGECSS-SECBINFHSA-N	-1	0	271.317	-0.870	10	0		CBAERM
O=C([O-])CCN1CCN(C(=O)[C@@H]2COCCO2)CC1	ZINC000035680915	172352981	/nfs/dbraw/zinc/35/29/81/172352981.db2.gz	GSYLEKPCUBODFZ-JTQLQIEISA-N	-1	0	272.301	-0.979	10	0		CBAERM
O=C([O-])CCN1CCN(S(=O)(=O)c2cc[nH]c2)CC1	ZINC000035687076	172354572	/nfs/dbraw/zinc/35/45/72/172354572.db2.gz	ONWFECHUFRSWGK-UHFFFAOYSA-N	-1	0	287.341	-0.204	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cnns2)C1	ZINC000035687573	172355888	/nfs/dbraw/zinc/35/58/88/172355888.db2.gz	BREPOBOAVJNMPM-WDSKDSINSA-N	-1	0	257.271	-0.148	10	0		CBAERM
C[C@H](NS(=O)(=O)Cc1ccc(C(=O)[O-])cc1)C(N)=O	ZINC000035794413	172419788	/nfs/dbraw/zinc/41/97/88/172419788.db2.gz	BTYFXEXZPOBNKE-ZETCQYMHSA-N	-1	0	286.309	-0.322	10	0		CBAERM
O=C([O-])c1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1	ZINC000036163343	172481006	/nfs/dbraw/zinc/48/10/06/172481006.db2.gz	BGCJZRIMFCJMAH-UHFFFAOYSA-N	-1	0	284.293	-0.350	10	0		CBAERM
Cc1n[nH]c(C)c1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000036167173	172483741	/nfs/dbraw/zinc/48/37/41/172483741.db2.gz	ZXVFTKCAZFREBV-YUMQZZPRSA-N	-1	0	253.258	-0.313	10	0		CBAERM
C[C@@H](Oc1ccc(N)cc1C(=O)[O-])C(=O)NC(N)=O	ZINC000037289625	173094595	/nfs/dbraw/zinc/09/45/95/173094595.db2.gz	JIIVGCJCYXYBGG-RXMQYKEDSA-N	-1	0	267.241	-0.071	10	0		CBAERM
COCCNC(=O)NC(=O)CS[C@@H](C)C(=O)[O-]	ZINC000037405479	173181245	/nfs/dbraw/zinc/18/12/45/173181245.db2.gz	GDJHLVQLNOZPBR-LURJTMIESA-N	-1	0	264.303	-0.335	10	0		CBAERM
COc1ccccc1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000037405881	173181907	/nfs/dbraw/zinc/18/19/07/173181907.db2.gz	PHODVYILBRXGDK-OIBJUYFYSA-N	-1	0	289.309	-0.193	10	0		CBAERM
Cc1nc(C)c(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])s1	ZINC000037411560	173187989	/nfs/dbraw/zinc/18/79/89/173187989.db2.gz	PVJROHLJSNLLLB-LURJTMIESA-N	-1	0	271.298	-0.182	10	0		CBAERM
O=C([O-])CCNC(=O)Cn1nnc(-c2ccco2)n1	ZINC000037433782	173204296	/nfs/dbraw/zinc/20/42/96/173204296.db2.gz	PFKXVPLOCVLSQG-UHFFFAOYSA-N	-1	0	265.229	-0.476	10	0		CBAERM
C[C@@H](NC(=O)[C@H](NC(N)=O)c1ccccc1)C(=O)[O-]	ZINC000037434605	173205129	/nfs/dbraw/zinc/20/51/29/173205129.db2.gz	BITIJACQQDXRHC-VXNVDRBHSA-N	-1	0	265.269	-0.015	10	0		CBAERM
CSCC[C@H](NC(N)=O)C(=O)N(C)CC(=O)[O-]	ZINC000037448053	173215646	/nfs/dbraw/zinc/21/56/46/173215646.db2.gz	DDQKEZCURUYBGG-LURJTMIESA-N	-1	0	263.319	-0.681	10	0		CBAERM
Cc1csc(=O)n1CCCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000037451457	173217467	/nfs/dbraw/zinc/21/74/67/173217467.db2.gz	BRMQRPNFIODEJI-MRVPVSSYSA-N	-1	0	288.325	-0.440	10	0		CBAERM
O=C([O-])[C@H]1CSCN1C(=O)CN1CSCC1=O	ZINC000037454019	173219713	/nfs/dbraw/zinc/21/97/13/173219713.db2.gz	FYTXUUMJGCFGDM-ZCFIWIBFSA-N	-1	0	276.339	-0.495	10	0		CBAERM
CNC(=O)CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000037527598	173251853	/nfs/dbraw/zinc/25/18/53/173251853.db2.gz	VNKQYNITOQBDSF-SNVBAGLBSA-N	-1	0	285.321	-0.157	10	0		CBAERM
Cc1nnc(CN(CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)o1	ZINC000037594557	173543770	/nfs/dbraw/zinc/54/37/70/173543770.db2.gz	KRDVRXDCFVKPSR-QMMMGPOBSA-N	-1	0	289.313	-0.548	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2c[nH]nc2C)C1	ZINC000037730448	173649675	/nfs/dbraw/zinc/64/96/75/173649675.db2.gz	WMTDVILKPJZIAE-JGVFFNPUSA-N	-1	0	289.313	-0.419	10	0		CBAERM
CS(=O)(=O)CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	ZINC000037739295	173660123	/nfs/dbraw/zinc/66/01/23/173660123.db2.gz	CJUXDNHIVVTFKV-BDAKNGLRSA-N	-1	0	275.326	-0.186	10	0		CBAERM
CN(CCO)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000037836702	173794709	/nfs/dbraw/zinc/79/47/09/173794709.db2.gz	XZTAZTKVKGTOAT-UHFFFAOYSA-N	-1	0	289.309	-0.237	10	0		CBAERM
COCCCNC(=O)[C@@H](C)[S@@](=O)[C@@H](C)C(=O)[O-]	ZINC000037922654	173860966	/nfs/dbraw/zinc/86/09/66/173860966.db2.gz	DIQKYZIZJXIHTD-SNPJHEAGSA-N	-1	0	265.331	-0.251	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)CN1C(=O)CN(C)C1=O	ZINC000038022313	174003227	/nfs/dbraw/zinc/00/32/27/174003227.db2.gz	DMCWANJZFLQODE-UHFFFAOYSA-N	-1	0	271.273	-0.796	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)[C@H]1CC(=O)N(CCOC)C1	ZINC000038022349	174003369	/nfs/dbraw/zinc/00/33/69/174003369.db2.gz	BXUZHMXHCCPPLG-JTQLQIEISA-N	-1	0	286.328	-0.196	10	0		CBAERM
CCN(CCC(=O)[O-])CCS(=O)(=O)CCC(N)=O	ZINC000038024585	174008568	/nfs/dbraw/zinc/00/85/68/174008568.db2.gz	ZHYNRZTYDFNTOQ-UHFFFAOYSA-N	-1	0	280.346	-0.927	10	0		CBAERM
Cn1nc(C(=O)Nc2cnn(CC(=O)[O-])c2)ccc1=O	ZINC000038029906	174020917	/nfs/dbraw/zinc/02/09/17/174020917.db2.gz	RNQNFFYGOXZIKS-UHFFFAOYSA-N	-1	0	277.240	-0.686	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)c2ccc(=O)[nH]n2)cn1	ZINC000038029888	174021003	/nfs/dbraw/zinc/02/10/03/174021003.db2.gz	BIIBIGGUJCDGBW-UHFFFAOYSA-N	-1	0	263.213	-0.284	10	0		CBAERM
CS(=O)(=O)CCC(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038029880	174021260	/nfs/dbraw/zinc/02/12/60/174021260.db2.gz	RWFXZHYUYKOOPU-UHFFFAOYSA-N	-1	0	275.286	-0.659	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)[C@H]2CSC(=O)N2)cn1	ZINC000038029827	174021382	/nfs/dbraw/zinc/02/13/82/174021382.db2.gz	QWQIWHRNLPOSPS-ZCFIWIBFSA-N	-1	0	270.270	-0.269	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038030072	174021914	/nfs/dbraw/zinc/02/19/14/174021914.db2.gz	ZYUMKQUJJWMZSF-GMSGAONNSA-N	-1	0	297.315	-0.011	10	0		CBAERM
Cc1noc(CNS(=O)(=O)CCCC(=O)[O-])n1	ZINC000038034342	174032955	/nfs/dbraw/zinc/03/29/55/174032955.db2.gz	LZNGLYDRRCRSMX-UHFFFAOYSA-N	-1	0	263.275	-0.338	10	0		CBAERM
O=C([O-])CN(CC1CC1)C(=O)NC[C@H]1COCCO1	ZINC000038063250	174074724	/nfs/dbraw/zinc/07/47/24/174074724.db2.gz	XVGVWKVFMMEMGJ-JTQLQIEISA-N	-1	0	272.301	-0.092	10	0		CBAERM
COC(=O)C[C@H]1CCCCN1S(=O)(=O)CC(=O)[O-]	ZINC000038100529	174115677	/nfs/dbraw/zinc/11/56/77/174115677.db2.gz	DQJVTQAHRIGMHN-MRVPVSSYSA-N	-1	0	279.314	-0.182	10	0		CBAERM
C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@H](C(=O)[O-])O1	ZINC000262170330	296899483	/nfs/dbraw/zinc/89/94/83/296899483.db2.gz	FAOVDJCOOPEZNB-KXUCPTDWSA-N	-1	0	284.312	-0.445	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(N)c1)C(=O)[O-]	ZINC000040472630	174280667	/nfs/dbraw/zinc/28/06/67/174280667.db2.gz	AAYSPUYPAUJXKK-MRVPVSSYSA-N	-1	0	285.687	-0.019	10	0		CBAERM
NC(=O)C[C@H](NC(=O)NCc1ccccn1)C(=O)[O-]	ZINC000040552607	174329212	/nfs/dbraw/zinc/32/92/12/174329212.db2.gz	LXMWBFVLHXNKFI-QMMMGPOBSA-N	-1	0	266.257	-0.791	10	0		CBAERM
C[C@@](NC(=O)NCCS(C)(=O)=O)(C(=O)[O-])C1CC1	ZINC000040602969	174351858	/nfs/dbraw/zinc/35/18/58/174351858.db2.gz	UCODWNWDFZSDLE-JTQLQIEISA-N	-1	0	278.330	-0.417	10	0		CBAERM
CNC(=O)[C@@H]1CCCN1C(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000042397128	174709410	/nfs/dbraw/zinc/70/94/10/174709410.db2.gz	YKDREULJVVYRSD-YUMQZZPRSA-N	-1	0	287.341	-0.224	10	0		CBAERM
C[C@@H](CC(=O)[O-])NC(=O)N1CCCC[C@@H]1C(N)=O	ZINC000042407186	174712884	/nfs/dbraw/zinc/71/28/84/174712884.db2.gz	QCAAPKFLXYZGSW-JGVFFNPUSA-N	-1	0	257.290	-0.101	10	0		CBAERM
CCOC(=O)CS(=O)(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000042534184	174782194	/nfs/dbraw/zinc/78/21/94/174782194.db2.gz	LRSNLYPKYYXCBV-SSDOTTSWSA-N	-1	0	265.287	-0.572	10	0		CBAERM
COC(=O)[C@@H](C)S(=O)(=O)N[C@@](C)(C(=O)[O-])C1CC1	ZINC000042536992	174783828	/nfs/dbraw/zinc/78/38/28/174783828.db2.gz	OZHGBFUNUJCHRH-LHLIQPBNSA-N	-1	0	279.314	-0.279	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	ZINC000042537117	174784235	/nfs/dbraw/zinc/78/42/35/174784235.db2.gz	DYGQXYPOIMIQRO-JGVFFNPUSA-N	-1	0	279.314	-0.183	10	0		CBAERM
COC(=O)CCN(C)C(=O)NC(=O)CCC(=O)[O-]	ZINC000042551945	174790591	/nfs/dbraw/zinc/79/05/91/174790591.db2.gz	CTZWHSXCBXYRGG-UHFFFAOYSA-N	-1	0	260.246	-0.418	10	0		CBAERM
CC(=O)N1CCCN(C(=O)N(C)CC(=O)[O-])CC1	ZINC000042690222	174837490	/nfs/dbraw/zinc/83/74/90/174837490.db2.gz	HKSCTRRGKQSSIN-UHFFFAOYSA-N	-1	0	257.290	-0.323	10	0		CBAERM
CCCCN(CC(N)=O)C(=O)N[C@H](CCO)C(=O)[O-]	ZINC000042692204	174840534	/nfs/dbraw/zinc/84/05/34/174840534.db2.gz	WDFRLOHMILUMNL-MRVPVSSYSA-N	-1	0	275.305	-0.881	10	0		CBAERM
C[C@@H](NS(=O)(=O)c1ccc(N)cc1)c1nnn[n-]1	ZINC000044887034	175270284	/nfs/dbraw/zinc/27/02/84/175270284.db2.gz	APIKTJGODDYLMI-ZCFIWIBFSA-N	-1	0	268.302	-0.179	10	0		CBAERM
Cn1nccc1CNC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000071336130	176127315	/nfs/dbraw/zinc/12/73/15/176127315.db2.gz	WHKXTPLWBTWBGK-IUCAKERBSA-N	-1	0	268.273	-0.851	10	0		CBAERM
COC(=O)C[C@H](NC(=O)N(CCO)C1CC1)C(=O)[O-]	ZINC000071338117	176128845	/nfs/dbraw/zinc/12/88/45/176128845.db2.gz	VYKPHGQXRNDFPV-QMMMGPOBSA-N	-1	0	274.273	-0.831	10	0		CBAERM
O=C([O-])c1csc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1	ZINC000075911515	176825403	/nfs/dbraw/zinc/82/54/03/176825403.db2.gz	BLOGYRKPMBSNSC-RXMQYKEDSA-N	-1	0	290.322	-0.242	10	0		CBAERM
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CN(CC(=O)N1CCOCC1)C(=O)[C@H]1CC[C@@H]1C(=O)[O-]	ZINC000262233715	289464039	/nfs/dbraw/zinc/46/40/39/289464039.db2.gz	VQCGGNJMVRLYTJ-UWVGGRQHSA-N	-1	0	284.312	-0.586	10	0		CBAERM
CN1C[C@@H](NC(=O)c2cc(C(=O)[O-])ccn2)CC1=O	ZINC000263419867	290276755	/nfs/dbraw/zinc/27/67/55/290276755.db2.gz	PBMIHKLOKYMBTP-QMMMGPOBSA-N	-1	0	263.253	-0.260	10	0		CBAERM
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CCN(CC)C(=O)NCCN1C[C@H](C(=O)[O-])CC1=O	ZINC000170311372	327640816	/nfs/dbraw/zinc/64/08/16/327640816.db2.gz	PHAFXVNCUNYMKL-SECBINFHSA-N	-1	0	271.317	-0.029	10	0		CBAERM
CCOC(=O)CCS(=O)(=O)NC[C@@H](C)CC(=O)[O-]	ZINC000147290672	327536020	/nfs/dbraw/zinc/53/60/20/327536020.db2.gz	RTDQXWMEYNYVQL-QMMMGPOBSA-N	-1	0	281.330	-0.030	10	0		CBAERM
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COC[C@H](O)CN(C)C(=O)N1CC[C@](C)(C(=O)[O-])C1	ZINC000062934099	522783820	/nfs/dbraw/zinc/78/38/20/522783820.db2.gz	BDOWAGRSXXBGSV-SKDRFNHKSA-N	-1	0	274.317	-0.158	10	0		CBAERM
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C[C@H](CNC(=O)NC1CCS(=O)(=O)CC1)C(=O)[O-]	ZINC000054336173	524408482	/nfs/dbraw/zinc/40/84/82/524408482.db2.gz	DFRULWOHONIUKF-SSDOTTSWSA-N	-1	0	278.330	-0.417	10	0		CBAERM
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CS(=O)(=O)N1CCC(NC(=O)CC(=O)[O-])CC1	ZINC000050913896	525161978	/nfs/dbraw/zinc/16/19/78/525161978.db2.gz	VEKJTOWKKCBKCS-UHFFFAOYSA-N	-1	0	264.303	-0.999	10	0		CBAERM
C[C@H](C(=O)[O-])S(=O)(=O)CC(=O)NCC(F)(F)F	ZINC000049309986	526183106	/nfs/dbraw/zinc/18/31/06/526183106.db2.gz	KYBFWSMLOVFMFM-SCSAIBSYSA-N	-1	0	277.220	-0.447	10	0		CBAERM
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Cc1nc(N)sc1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000055174687	526957188	/nfs/dbraw/zinc/95/71/88/526957188.db2.gz	HDIPCCMIZIALGE-YFKPBYRVSA-N	-1	0	286.313	-0.518	10	0		CBAERM
Cc1nc(N)sc1C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000055174573	526957483	/nfs/dbraw/zinc/95/74/83/526957483.db2.gz	OXCHDYSKAUIFAW-RFZPGFLSSA-N	-1	0	259.287	-0.402	10	0		CBAERM
Cn1cc(C[C@]2(C(=O)[O-])CCS(=O)(=O)C2)cn1	ZINC000054632308	527235091	/nfs/dbraw/zinc/23/50/91/527235091.db2.gz	RBRUVMXKMJSUQN-SNVBAGLBSA-N	-1	0	258.299	-0.148	10	0		CBAERM
Nn1c(SCC(=O)[O-])nnc1[C@@H]1COCCO1	ZINC000055302445	527583818	/nfs/dbraw/zinc/58/38/18/527583818.db2.gz	HQBAWFQBWZWVDK-YFKPBYRVSA-N	-1	0	260.275	-0.744	10	0		CBAERM
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027801	574415117	/nfs/dbraw/zinc/41/51/17/574415117.db2.gz	KTGFOCFYOZQVRJ-LKEWCRSYSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
C[C@H]1CCO[C@@H]1C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1	ZINC000122694068	582118803	/nfs/dbraw/zinc/11/88/03/582118803.db2.gz	BGAUFXLMSUTXRM-XVKPBYJWSA-N	-1	0	280.284	-0.215	10	0		CBAERM
C[C@H](CNS(=O)(=O)CCS(C)(=O)=O)CC(=O)[O-]	ZINC000147291552	582126547	/nfs/dbraw/zinc/12/65/47/582126547.db2.gz	UPKACWLFVMCNCU-ZETCQYMHSA-N	-1	0	287.359	-0.939	10	0		CBAERM
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O=C([O-])C1CC(O)(c2cn(C3=NOCC3)nn2)C1	ZINC000757123001	582304992	/nfs/dbraw/zinc/30/49/92/582304992.db2.gz	QJHFKAPCAXLHRT-UHFFFAOYSA-N	-1	0	252.230	-0.458	10	0		CBAERM
CC(=O)CCn1cc(C2(O)CC(C(=O)[O-])C2)nn1	ZINC000757122375	582305030	/nfs/dbraw/zinc/30/50/30/582305030.db2.gz	HAROUPZZOVWKBG-UHFFFAOYSA-N	-1	0	253.258	-0.061	10	0		CBAERM
CN1CCO[C@H](CN=c2nn[n-]n2Cc2ccccc2)C1	ZINC000892141953	584605854	/nfs/dbraw/zinc/60/58/54/584605854.db2.gz	XDLVUBWBPAEKCM-CYBMUJFWSA-N	-1	0	288.355	-0.114	10	0		CBAERM
CCN1CCO[C@H](C(=O)N2CCC[C@@H]2c2nnn[n-]2)C1	ZINC000900390665	584802413	/nfs/dbraw/zinc/80/24/13/584802413.db2.gz	FHHOKXSDMNCSKR-ZJUUUORDSA-N	-1	0	280.332	-0.416	10	0		CBAERM
CCN1CCO[C@H](C(=O)N2CCC[C@H]2c2nnn[n-]2)C1	ZINC000900390662	584802436	/nfs/dbraw/zinc/80/24/36/584802436.db2.gz	FHHOKXSDMNCSKR-UWVGGRQHSA-N	-1	0	280.332	-0.416	10	0		CBAERM
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CC(C)(C)OC(=O)N[C@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000238173090	352314861	/nfs/dbraw/zinc/31/48/61/352314861.db2.gz	VFWJLSAASRDMSS-SSDOTTSWSA-N	-1	0	299.283	-0.486	10	0		CBAERM
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C[C@H](c1ccccn1)S(=O)(=O)N1CCNC[C@H]1C(=O)[O-]	ZINC000253612727	352383630	/nfs/dbraw/zinc/38/36/30/352383630.db2.gz	IIFDAHKDBBSACU-KOLCDFICSA-N	-1	0	299.352	-0.169	10	0		CBAERM
COCCN(CC(=O)[O-])C(=O)COCc1nc(C)no1	ZINC000262438746	352421703	/nfs/dbraw/zinc/42/17/03/352421703.db2.gz	PNSJFEAOTIOTET-UHFFFAOYSA-N	-1	0	287.272	-0.546	10	0		CBAERM
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C[C@@H]1C[C@@H](C(=O)[O-])CN(C(=O)[C@@H]2CNC(=O)C2)C1	ZINC000263351079	352443682	/nfs/dbraw/zinc/44/36/82/352443682.db2.gz	PUOSGMJMFDMTNZ-HRDYMLBCSA-N	-1	0	254.286	-0.308	10	0		CBAERM
Cc1nsc(NCCC(=O)[N-]S(C)(=O)=O)n1	ZINC000302793514	352743116	/nfs/dbraw/zinc/74/31/16/352743116.db2.gz	NHOLRIQAVVPYJH-UHFFFAOYSA-N	-1	0	264.332	-0.276	10	0		CBAERM
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C[C@@H]1[C@]2(CCS1(=O)=O)N[C@@H](C(=O)[O-])CS2	ZINC000306539855	352753531	/nfs/dbraw/zinc/75/35/31/352753531.db2.gz	OCECSZGFZHLZDM-ATRFCDNQSA-N	-1	0	251.329	-0.321	10	0		CBAERM
CCC[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)C(=O)[O-]	ZINC000262140549	137708033	/nfs/dbraw/zinc/70/80/33/137708033.db2.gz	LXUYWUVCXHDKQA-SSDOTTSWSA-N	-1	0	285.300	-0.314	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N(CC(=O)[O-])C(C)C	ZINC000262175469	137709105	/nfs/dbraw/zinc/70/91/05/137709105.db2.gz	PNVXNEHETHUXHB-UHFFFAOYSA-N	-1	0	280.346	-0.411	10	0		CBAERM
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C[C@H]1NC(=O)CC[C@@H]1NC(=O)N1CC(C(=O)[O-])C1	ZINC000392922830	353792866	/nfs/dbraw/zinc/79/28/66/353792866.db2.gz	BDEDOOIEGQWLSU-SVRRBLITSA-N	-1	0	255.274	-0.621	10	0		CBAERM
CCOP(=O)(OCC)c1c([O-])[nH]c(=O)[nH]c1=O	ZINC000584636521	355034140	/nfs/dbraw/zinc/03/41/40/355034140.db2.gz	AZBZUDUQCFOVPA-UHFFFAOYSA-N	-1	0	264.174	-0.013	10	0		CBAERM
Cn1c(=O)c2nc(C(=O)[O-])c(O)cc2n(C)c1=O	ZINC000584659907	355034522	/nfs/dbraw/zinc/03/45/22/355034522.db2.gz	YXIDUJBCTSBLBC-UHFFFAOYSA-N	-1	0	251.198	-0.964	10	0		CBAERM
C[C@@H]1CN(C(=O)[C@H]2CCCS2(=O)=O)C[C@H]1C(=O)[O-]	ZINC000584790387	355038465	/nfs/dbraw/zinc/03/84/65/355038465.db2.gz	MZCPVRLVUIJERZ-IWSPIJDZSA-N	-1	0	275.326	-0.257	10	0		CBAERM
NS(=O)(=O)N1CCOC[C@@H]1c1ccc(C(=O)[O-])cc1	ZINC000616641768	356104659	/nfs/dbraw/zinc/10/46/59/356104659.db2.gz	NKANNGASPFTXQM-SNVBAGLBSA-N	-1	0	286.309	-0.038	10	0		CBAERM
NS(=O)(=O)N1CCOC[C@H]1c1ccc(C(=O)[O-])cc1	ZINC000616642506	356104940	/nfs/dbraw/zinc/10/49/40/356104940.db2.gz	NKANNGASPFTXQM-JTQLQIEISA-N	-1	0	286.309	-0.038	10	0		CBAERM
CN1C[C@@H](CNC(=O)N2CC(C(=O)[O-])C2)CC1=O	ZINC000621836907	356288420	/nfs/dbraw/zinc/28/84/20/356288420.db2.gz	UOSNYLMSAWKWJH-SSDOTTSWSA-N	-1	0	255.274	-0.809	10	0		CBAERM
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COC(=O)CC[C@H](NC(=O)N1CCOCC1)C(=O)[O-]	ZINC000168806199	335001525	/nfs/dbraw/zinc/00/15/25/335001525.db2.gz	FVYMKCFMZSQDSX-QMMMGPOBSA-N	-1	0	274.273	-0.565	10	0		CBAERM
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COCCCNC(=O)CN1CCC[C@]1(COC)C(=O)[O-]	ZINC000643878554	374455697	/nfs/dbraw/zinc/45/56/97/374455697.db2.gz	XTWKHLQLGYZCQK-ZDUSSCGKSA-N	-1	0	288.344	-0.295	10	0		CBAERM
CN1CCN([C@@H]2CCCCN(CC(=O)[O-])C2=O)CC1=O	ZINC000643873657	374456337	/nfs/dbraw/zinc/45/63/37/374456337.db2.gz	DLUQJEQFIMVKCC-SNVBAGLBSA-N	-1	0	283.328	-0.774	10	0		CBAERM
Cn1nccc1[C@H]1[C@H](NC(=O)CCC(=O)[O-])CC(=O)N1C	ZINC000262138533	190049147	/nfs/dbraw/zinc/04/91/47/190049147.db2.gz	PEGJOXPIPVPXIL-AMIZOPFISA-N	-1	0	294.311	-0.327	10	0		CBAERM
NC(=O)[C@@H]1CN(C(=O)Cc2cccc(C(=O)[O-])c2)CCO1	ZINC000262095572	190048209	/nfs/dbraw/zinc/04/82/09/190048209.db2.gz	CZTSAGVMBGKKRL-NSHDSACASA-N	-1	0	292.291	-0.360	10	0		CBAERM
CCC[C@H](NC(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)[O-]	ZINC000262243470	190050979	/nfs/dbraw/zinc/05/09/79/190050979.db2.gz	BXMKCRQLPDMTCQ-ZETCQYMHSA-N	-1	0	269.257	-0.531	10	0		CBAERM
CCO[C@@H]1C[C@](NC(=O)Cn2cnnn2)(C(=O)[O-])C1(C)C	ZINC000262822090	190063511	/nfs/dbraw/zinc/06/35/11/190063511.db2.gz	PWYGXNMGKILWEQ-PELKAZGASA-N	-1	0	297.315	-0.552	10	0		CBAERM
CO[C@@H](CNC(=O)c1cccc(-n2cnnn2)c1)C(=O)[O-]	ZINC000263049955	190066031	/nfs/dbraw/zinc/06/60/31/190066031.db2.gz	GCKIOKQWHYJANJ-JTQLQIEISA-N	-1	0	291.267	-0.508	10	0		CBAERM
O=C([O-])[C@H]1CSCCN1S(=O)(=O)N1CCOCC1	ZINC000110297669	304201460	/nfs/dbraw/zinc/20/14/60/304201460.db2.gz	AKRWQAVUQIADRT-MRVPVSSYSA-N	-1	0	296.370	-0.935	10	0		CBAERM
O=C([O-])c1cc(=O)nc2sc(N3CCOCC3)nn21	ZINC000049453506	304220415	/nfs/dbraw/zinc/22/04/15/304220415.db2.gz	MESGYNKJZIYBIZ-UHFFFAOYSA-N	-1	0	282.281	-0.314	10	0		CBAERM
CCO[C@@H]1C[C@@](NC(=O)Cn2cnnn2)(C(=O)[O-])C1(C)C	ZINC000262822093	286308389	/nfs/dbraw/zinc/30/83/89/286308389.db2.gz	PWYGXNMGKILWEQ-PRHODGIISA-N	-1	0	297.315	-0.552	10	0		CBAERM
Nc1ccn(C[C@H]2CO[P@](=O)([O-])CO2)c(=O)n1	ZINC000006119030	170177112	/nfs/dbraw/zinc/17/71/12/170177112.db2.gz	YXQUGSXUDFTPLL-LURJTMIESA-N	-1	0	261.174	-0.616	10	0		CBAERM
CS(=O)(=O)c1nnnn1-c1ccc(C(=O)[O-])cc1	ZINC000008496746	170338064	/nfs/dbraw/zinc/33/80/64/170338064.db2.gz	JFAAYTXMTGHNKF-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)[C@@H]1COc2ccccc2O1	ZINC000019278233	170770313	/nfs/dbraw/zinc/77/03/13/170770313.db2.gz	YYMLWNGZPBGGNT-LNLATYFQSA-N	-1	0	293.275	-0.127	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)[O-]	ZINC000019279543	170771168	/nfs/dbraw/zinc/77/11/68/170771168.db2.gz	RKDPJBQTHNSLMK-SWPVVBRQSA-N	-1	0	281.264	-0.223	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)c1cccnc1)C(=O)[O-]	ZINC000019436583	170800136	/nfs/dbraw/zinc/80/01/36/170800136.db2.gz	KTLWNSINKFXXLP-POYBYMJQSA-N	-1	0	260.271	-0.806	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccc[nH]c2=O)C1	ZINC000019442122	170802924	/nfs/dbraw/zinc/80/29/24/170802924.db2.gz	PEXPTPLZRIYZOJ-APPZFPTMSA-N	-1	0	266.253	-0.311	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1ccc(=O)[nH]c1	ZINC000019471280	170804712	/nfs/dbraw/zinc/80/47/12/170804712.db2.gz	GATCMDNUVXOTJF-YUMQZZPRSA-N	-1	0	252.226	-0.965	10	0		CBAERM
O=C([O-])[C@H](CO)NC(=O)c1cc(=O)c2ccccc2o1	ZINC000019504900	170817016	/nfs/dbraw/zinc/81/70/16/170817016.db2.gz	WDHMDTOTTXNEMH-QMMMGPOBSA-N	-1	0	277.232	-0.032	10	0		CBAERM
Cc1c(C(=O)[O-])sc2ncn(C[C@@H](O)CO)c(=O)c12	ZINC000019993553	170963312	/nfs/dbraw/zinc/96/33/12/170963312.db2.gz	WAFGAARDTGAIMO-ZCFIWIBFSA-N	-1	0	284.293	-0.182	10	0		CBAERM
C[C@H](CN1CCN(S(C)(=O)=O)CC1)C(=O)[O-]	ZINC000020183699	171046683	/nfs/dbraw/zinc/04/66/83/171046683.db2.gz	SEXKPUIVCNRGAU-MRVPVSSYSA-N	-1	0	250.320	-0.716	10	0		CBAERM
NC(=O)[C@H]1CCCN(C(=O)NC(=O)/C=C/C(=O)[O-])C1	ZINC000020218151	171081418	/nfs/dbraw/zinc/08/14/18/171081418.db2.gz	KSXIJCHKPKQXKP-SDLBARTOSA-N	-1	0	269.257	-0.939	10	0		CBAERM
C[C@@H]1CN(S(=O)(=O)CCC(=O)[O-])C[C@@H](C)O1	ZINC000020244764	171097690	/nfs/dbraw/zinc/09/76/90/171097690.db2.gz	WVBHYLUPMCHKBS-HTQZYQBOSA-N	-1	0	251.304	-0.100	10	0		CBAERM
O=C([O-])CCCCCNC(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000020244555	171097716	/nfs/dbraw/zinc/09/77/16/171097716.db2.gz	MTNXEOIDUAIIDN-UHFFFAOYSA-N	-1	0	269.257	-0.562	10	0		CBAERM
CC(C)C[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000020244565	171097915	/nfs/dbraw/zinc/09/79/15/171097915.db2.gz	VIAMPUJUGOTAMP-ZETCQYMHSA-N	-1	0	269.257	-0.708	10	0		CBAERM
Cc1nnsc1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000020249831	171102382	/nfs/dbraw/zinc/10/23/82/171102382.db2.gz	DDAVJYSHVTYWQF-ZETCQYMHSA-N	-1	0	281.297	-0.005	10	0		CBAERM
Cc1noc(C)c1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000020250669	171103350	/nfs/dbraw/zinc/10/33/50/171103350.db2.gz	PNXWCTXZKXVDLC-LURJTMIESA-N	-1	0	255.230	-0.650	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CCn1cccn1	ZINC000020259122	171115044	/nfs/dbraw/zinc/11/50/44/171115044.db2.gz	DBHKBNAIWHCVSL-BDAKNGLRSA-N	-1	0	253.258	-0.680	10	0		CBAERM
Cc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])n1C	ZINC000020259139	171115054	/nfs/dbraw/zinc/11/50/54/171115054.db2.gz	QHJWTKMCFDUNAF-WCBMZHEXSA-N	-1	0	252.270	-0.006	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2cccn2)C1	ZINC000020259836	171115976	/nfs/dbraw/zinc/11/59/76/171115976.db2.gz	YSLUHECHUNUQGI-IUCAKERBSA-N	-1	0	253.258	-0.416	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CCn2ccnn2)C1	ZINC000020259811	171116048	/nfs/dbraw/zinc/11/60/48/171116048.db2.gz	NWVDYZHYZVDZJB-BDAKNGLRSA-N	-1	0	268.273	-0.631	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)C2=COCCO2)C1	ZINC000020259861	171116171	/nfs/dbraw/zinc/11/61/71/171116171.db2.gz	ZCKDPGWVQCMEET-HTQZYQBOSA-N	-1	0	257.242	-0.425	10	0		CBAERM
NC(=O)[C@H]1CCCN1S(=O)(=O)CCCC(=O)[O-]	ZINC000020294156	171134493	/nfs/dbraw/zinc/13/44/93/171134493.db2.gz	GBUUKQWGOPUGQQ-SSDOTTSWSA-N	-1	0	264.303	-0.869	10	0		CBAERM
O=C([O-])CCS(=O)(=O)N1CCN(C(=O)C2CC2)CC1	ZINC000020397676	171180848	/nfs/dbraw/zinc/18/08/48/171180848.db2.gz	LLINHXPGWFMFIP-UHFFFAOYSA-N	-1	0	290.341	-0.655	10	0		CBAERM
CCCNC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421345	171186802	/nfs/dbraw/zinc/18/68/02/171186802.db2.gz	GUBJLQBVOMFCSI-RQJHMYQMSA-N	-1	0	251.304	-0.211	10	0		CBAERM
CC(C)NC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421268	171186900	/nfs/dbraw/zinc/18/69/00/171186900.db2.gz	KNZAWEXAMASBLL-RQJHMYQMSA-N	-1	0	251.304	-0.213	10	0		CBAERM
C[C@H](C(=O)N1CCOCC1)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421375	171187090	/nfs/dbraw/zinc/18/70/90/171187090.db2.gz	OZSJMMVQEOLSPI-SFYZADRCSA-N	-1	0	279.314	-0.878	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)Cc1ccc(O)cc1	ZINC000020426109	171192760	/nfs/dbraw/zinc/19/27/60/171192760.db2.gz	TWOUPRRZMZXTNK-GHMZBOCLSA-N	-1	0	265.265	-0.019	10	0		CBAERM
Cc1nn(C)c(N2CCNC(=O)C2)c1/C=C/C(=O)[O-]	ZINC000020527109	171240269	/nfs/dbraw/zinc/24/02/69/171240269.db2.gz	OTSMDGYDWDHDQP-ONEGZZNKSA-N	-1	0	264.285	-0.237	10	0		CBAERM
O=C([O-])CSc1nncn1CCN1CCOCC1	ZINC000020583950	171257905	/nfs/dbraw/zinc/25/79/05/171257905.db2.gz	YZBPZXXPUQRSPC-UHFFFAOYSA-N	-1	0	272.330	-0.213	10	0		CBAERM
Cc1cc(C)n(CCn2cc(C(=O)[O-])nn2)c(=O)n1	ZINC000020596603	171265476	/nfs/dbraw/zinc/26/54/76/171265476.db2.gz	ZTJKZFSKDNCWNK-UHFFFAOYSA-N	-1	0	263.257	-0.150	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000021963980	171343274	/nfs/dbraw/zinc/34/32/74/171343274.db2.gz	NCPJGXUIUISJJW-IONNQARKSA-N	-1	0	259.283	-0.201	10	0		CBAERM
O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)N1CCNC(=O)C1	ZINC000021967629	171343803	/nfs/dbraw/zinc/34/38/03/171343803.db2.gz	NZYLRPVQBYIUBF-DTWKUNHWSA-N	-1	0	252.270	-0.388	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccc(O)cc1O	ZINC000022165137	171365250	/nfs/dbraw/zinc/36/52/50/171365250.db2.gz	MKEUWMDTDJEAMR-IONNQARKSA-N	-1	0	267.237	-0.242	10	0		CBAERM
CC[C@@](C)(NC(=O)NCC(=O)NC1CC1)C(=O)[O-]	ZINC000022165731	171365944	/nfs/dbraw/zinc/36/59/44/171365944.db2.gz	QAHQJMZIBMXZAQ-LLVKDONJSA-N	-1	0	257.290	-0.183	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1ccncc1)C(=O)[O-]	ZINC000022171111	171368090	/nfs/dbraw/zinc/36/80/90/171368090.db2.gz	ZDXMRCSLIYCMDT-QMMMGPOBSA-N	-1	0	251.242	-0.931	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)Cc1ccncc1	ZINC000022173898	171369255	/nfs/dbraw/zinc/36/92/55/171369255.db2.gz	GZUGIZOYKINZND-NXEZZACHSA-N	-1	0	250.254	-0.330	10	0		CBAERM
Cc1cnc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])cn1	ZINC000022174418	171369800	/nfs/dbraw/zinc/36/98/00/171369800.db2.gz	XEUPLGIGFNTSAK-APPZFPTMSA-N	-1	0	251.242	-0.555	10	0		CBAERM
O=C([O-])/C=C/C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	ZINC000035148601	172011175	/nfs/dbraw/zinc/01/11/75/172011175.db2.gz	FPDRWSOTNYJOMK-FSIBCCDJSA-N	-1	0	282.296	-0.523	10	0		CBAERM
C[C@H](C(N)=O)N1C(=O)c2ccc(C(=O)[O-])cc2S1(=O)=O	ZINC000035149870	172012400	/nfs/dbraw/zinc/01/24/00/172012400.db2.gz	MDRINUQUDNAOJA-RXMQYKEDSA-N	-1	0	298.276	-0.597	10	0		CBAERM
O=C([O-])CCN1CCN([C@H]2CCS(=O)(=O)C2)CC1	ZINC000035174880	172027945	/nfs/dbraw/zinc/02/79/45/172027945.db2.gz	SCPAPWBDTZIMQL-JTQLQIEISA-N	-1	0	276.358	-0.734	10	0		CBAERM
O=C([O-])c1ccc(C(=O)N2CCN(CCO)CC2)cn1	ZINC000035216994	172057943	/nfs/dbraw/zinc/05/79/43/172057943.db2.gz	GSKKFVLKPQNQMR-UHFFFAOYSA-N	-1	0	279.296	-0.470	10	0		CBAERM
COC(=O)[C@@H](NC(=O)Cn1[n-]c(=O)ccc1=O)C(C)C	ZINC000035219329	172059971	/nfs/dbraw/zinc/05/99/71/172059971.db2.gz	DNDQFGLZGNYPCP-NSHDSACASA-N	-1	0	283.284	-0.737	10	0		CBAERM
CNC(=O)CNC(=O)NC(=O)CCCCC(=O)[O-]	ZINC000035326759	172127795	/nfs/dbraw/zinc/12/77/95/172127795.db2.gz	MHYDTDDMAUDBLR-UHFFFAOYSA-N	-1	0	259.262	-0.797	10	0		CBAERM
COC(=O)[C@@H](NC(=O)NC(=O)/C=C/C(=O)[O-])C(C)C	ZINC000035346740	172139705	/nfs/dbraw/zinc/13/97/05/172139705.db2.gz	WYDIBZUTJFMPRT-MOVJSRMASA-N	-1	0	272.257	-0.349	10	0		CBAERM
NS(=O)(=O)c1ccc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])cc1	ZINC000035348712	172143134	/nfs/dbraw/zinc/14/31/34/172143134.db2.gz	GNGRCTSFWIADAU-WCBMZHEXSA-N	-1	0	286.309	-0.642	10	0		CBAERM
NS(=O)(=O)c1ccccc1N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000035353314	172143929	/nfs/dbraw/zinc/14/39/29/172143929.db2.gz	YOWALSXLZMDAHW-VXNVDRBHSA-N	-1	0	286.309	-0.642	10	0		CBAERM
Cc1ccc(C(=O)NCC(=O)NCC(=O)[O-])c(O)c1	ZINC000035384291	172166514	/nfs/dbraw/zinc/16/65/14/172166514.db2.gz	UWVQBDSYXXMIEO-UHFFFAOYSA-N	-1	0	266.253	-0.369	10	0		CBAERM
COc1ccc(C(=O)NCC(=O)NCC(=O)[O-])cn1	ZINC000035383781	172166523	/nfs/dbraw/zinc/16/65/23/172166523.db2.gz	PQHVTBKNOZQSPT-UHFFFAOYSA-N	-1	0	267.241	-0.979	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)CCc1cccnc1	ZINC000035383760	172166709	/nfs/dbraw/zinc/16/67/09/172166709.db2.gz	PZQAPXRYFOBHHP-UHFFFAOYSA-N	-1	0	265.269	-0.669	10	0		CBAERM
Cc1ccc(C(=O)NCC(=O)NCC(=O)[O-])cc1O	ZINC000035384394	172167374	/nfs/dbraw/zinc/16/73/74/172167374.db2.gz	PAPNVOZUHBJLCX-UHFFFAOYSA-N	-1	0	266.253	-0.369	10	0		CBAERM
CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)[O-]	ZINC000035389813	172172736	/nfs/dbraw/zinc/17/27/36/172172736.db2.gz	QXHMFNRMKXWDPW-ZETCQYMHSA-N	-1	0	269.257	-0.295	10	0		CBAERM
CC(C)(C)[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000035390151	172173244	/nfs/dbraw/zinc/17/32/44/172173244.db2.gz	IFQWDROHPTUBPK-LURJTMIESA-N	-1	0	269.257	-0.708	10	0		CBAERM
CC[C@H](NC(=O)CCN1C(=O)NC(C)(C)C1=O)C(=O)[O-]	ZINC000035408754	172179032	/nfs/dbraw/zinc/17/90/32/172179032.db2.gz	XVUSTBYSHRFCCI-ZETCQYMHSA-N	-1	0	285.300	-0.314	10	0		CBAERM
CCCS(=O)(=O)N[C@H](C)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000035409550	172179830	/nfs/dbraw/zinc/17/98/30/172179830.db2.gz	JVTZPBIWOYHZDQ-SFYZADRCSA-N	-1	0	280.346	-0.316	10	0		CBAERM
CCCC[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-]	ZINC000035410134	172180975	/nfs/dbraw/zinc/18/09/75/172180975.db2.gz	JUOUFWSNJNEFPY-SECBINFHSA-N	-1	0	297.311	-0.693	10	0		CBAERM
CC[C@H](NS(=O)(=O)c1sc(=O)[nH]c1C)C(=O)[O-]	ZINC000035410746	172181740	/nfs/dbraw/zinc/18/17/40/172181740.db2.gz	IKRMNBRQASBTIE-YFKPBYRVSA-N	-1	0	280.327	-0.114	10	0		CBAERM
O=C([O-])c1cccc(CS(=O)(=O)NCCO)c1	ZINC000035598636	172287815	/nfs/dbraw/zinc/28/78/15/172287815.db2.gz	CWUKWLSZDQYSJL-UHFFFAOYSA-N	-1	0	259.283	-0.204	10	0		CBAERM
O=C([O-])Cc1ccc(S(=O)(=O)NCCCO)cc1	ZINC000035600971	172289402	/nfs/dbraw/zinc/28/94/02/172289402.db2.gz	FYYAQVCYTVRBKT-UHFFFAOYSA-N	-1	0	273.310	-0.026	10	0		CBAERM
Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)NCCCO	ZINC000035659097	172334277	/nfs/dbraw/zinc/33/42/77/172334277.db2.gz	MNUAHRYZMPYPKE-UHFFFAOYSA-N	-1	0	291.329	-0.755	10	0		CBAERM
C[C@@H](O)CNS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035659084	172335247	/nfs/dbraw/zinc/33/52/47/172335247.db2.gz	GMSJCTACCVMPSI-SSDOTTSWSA-N	-1	0	277.302	-0.983	10	0		CBAERM
O=C([O-])CCN1CCN(C(=O)[C@H]2COCCO2)CC1	ZINC000035680916	172352528	/nfs/dbraw/zinc/35/25/28/172352528.db2.gz	GSYLEKPCUBODFZ-SNVBAGLBSA-N	-1	0	272.301	-0.979	10	0		CBAERM
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Cc1oc(C(=O)[O-])cc1S(=O)(=O)N[C@@H](C)CO	ZINC000055311518	526762736	/nfs/dbraw/zinc/76/27/36/526762736.db2.gz	WLXMTXCITUXABX-YFKPBYRVSA-N	-1	0	263.271	-0.055	10	0		CBAERM
NC(=O)C1CCN(C(=O)N[C@@H](C(=O)[O-])C2CC2)CC1	ZINC000054524122	526855813	/nfs/dbraw/zinc/85/58/13/526855813.db2.gz	ADQIBOONTGOQNM-SECBINFHSA-N	-1	0	269.301	-0.244	10	0		CBAERM
NC(=O)CN(CC(N)=O)c1c(F)cccc1C(=O)[O-]	ZINC000061809184	526879851	/nfs/dbraw/zinc/87/98/51/526879851.db2.gz	SPJCCUZYLIICNV-UHFFFAOYSA-N	-1	0	269.232	-0.699	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1cccc(Cl)n1)C(=O)[O-]	ZINC000051067738	526907127	/nfs/dbraw/zinc/90/71/27/526907127.db2.gz	OPGDRVOUAIWFGR-LURJTMIESA-N	-1	0	271.660	-0.207	10	0		CBAERM
Cn1cc(S(=O)(=O)N2CC[C@@H](O)C2)cc1C(=O)[O-]	ZINC000061710226	527285536	/nfs/dbraw/zinc/28/55/36/527285536.db2.gz	QHRIHLYZRQDBNZ-SSDOTTSWSA-N	-1	0	274.298	-0.521	10	0		CBAERM
Cn1ccnc1N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000050605133	527444958	/nfs/dbraw/zinc/44/49/58/527444958.db2.gz	IRJMODXGMKTAGJ-QMMMGPOBSA-N	-1	0	273.314	-0.502	10	0		CBAERM
O=C([O-])CC[C@H](NC(=O)C[C@H]1CCC[NH2+]C1)C(=O)[O-]	ZINC000054308552	527597289	/nfs/dbraw/zinc/59/72/89/527597289.db2.gz	QGJAQOSFHINIQE-BDAKNGLRSA-N	-1	0	272.301	-0.190	10	0		CBAERM
O=C([O-])CN(CC1CC1)C(=O)N1CCS(=O)CC1	ZINC000049693164	527605263	/nfs/dbraw/zinc/60/52/63/527605263.db2.gz	AFEXXIXKONCWIJ-UHFFFAOYSA-N	-1	0	274.342	-0.033	10	0		CBAERM
O=C([O-])CN1CCCN(C(=O)c2cnns2)CC1	ZINC000061145067	527610032	/nfs/dbraw/zinc/61/00/32/527610032.db2.gz	BNIOBTFFNIECQW-UHFFFAOYSA-N	-1	0	270.314	-0.229	10	0		CBAERM
O=C([O-])CSc1nc(=O)ccn1[C@H]1CCCNC1=O	ZINC000052313633	527621929	/nfs/dbraw/zinc/62/19/29/527621929.db2.gz	WXBZYEJTPVHERW-ZETCQYMHSA-N	-1	0	283.309	-0.129	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)N2CCC[C@H]2CO)cn1	ZINC000048865735	527641232	/nfs/dbraw/zinc/64/12/32/527641232.db2.gz	MEEANSUQPCPFJX-VIFPVBQESA-N	-1	0	268.273	-0.044	10	0		CBAERM
CC(C)N1C(=O)C[C@H](NC(=O)[C@@H]2CC[C@H]2C(=O)[O-])C1=O	ZINC000262241220	535134725	/nfs/dbraw/zinc/13/47/25/535134725.db2.gz	WEHKPDHXACNZCE-HLTSFMKQSA-N	-1	0	282.296	-0.251	10	0		CBAERM
[NH3+][C@H](CS[C@@H]1C[C@H](O)C=C[C@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000100891527	571842539	/nfs/dbraw/zinc/84/25/39/571842539.db2.gz	SPXVLTDISXZSFM-NKIIXMILSA-N	-1	0	291.325	-0.973	10	0	endogenous,in-vitro	CBAERM
Cc1nc(CNC(=O)Cn2cnnn2)sc1C(=O)[O-]	ZINC000110787857	582114442	/nfs/dbraw/zinc/11/44/42/582114442.db2.gz	UGYNUVSBBSHVFH-UHFFFAOYSA-N	-1	0	282.285	-0.547	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCNC(=O)C2CC2)O1	ZINC000222812209	582128830	/nfs/dbraw/zinc/12/88/30/582128830.db2.gz	CVTAMBMSFIQQCM-BDAKNGLRSA-N	-1	0	270.285	-0.739	10	0		CBAERM
COc1cc(C)nc(N2CCN(C(=O)C(=O)[O-])CC2)n1	ZINC000396721671	582131878	/nfs/dbraw/zinc/13/18/78/582131878.db2.gz	VCKOIEIUDMMFTD-UHFFFAOYSA-N	-1	0	280.284	-0.473	10	0		CBAERM
O=C([O-])C1CC(O)(c2cn(Cc3cnns3)nn2)C1	ZINC000757123632	582305029	/nfs/dbraw/zinc/30/50/29/582305029.db2.gz	REAFRMSEMJZDBH-UHFFFAOYSA-N	-1	0	281.297	-0.140	10	0		CBAERM
CNC(=O)C1(C(=O)N2CCC[C@@]2(COC)C(=O)[O-])CC1	ZINC000888077020	584482876	/nfs/dbraw/zinc/48/28/76/584482876.db2.gz	DJAMGUYCOSDVLL-CYBMUJFWSA-N	-1	0	284.312	-0.395	10	0		CBAERM
CCC[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000036837384	656001391	/nfs/dbraw/zinc/00/13/91/656001391.db2.gz	XGSQMZDVXQIWLQ-YUMQZZPRSA-N	-1	0	263.315	-0.209	10	0		CBAERM
CC(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1	ZINC000037832919	656003681	/nfs/dbraw/zinc/00/36/81/656003681.db2.gz	ABYGQSMFNBOJIC-AEJSXWLSSA-N	-1	0	254.286	-0.166	10	0		CBAERM
C[C@H](NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])[C@H]1CCCO1	ZINC000040576012	656005190	/nfs/dbraw/zinc/00/51/90/656005190.db2.gz	HOIYZPHTJDTMLT-SGIHWFKDSA-N	-1	0	272.301	-0.217	10	0		CBAERM
CCC[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604150	656021153	/nfs/dbraw/zinc/02/11/53/656021153.db2.gz	ZQQVLMONWOGFMO-RKDXNWHRSA-N	-1	0	292.357	-0.026	10	0		CBAERM
Cc1n[nH]c(C)c1Cc1n[nH]c(=O)n1CCC(=O)[O-]	ZINC000067588810	656036864	/nfs/dbraw/zinc/03/68/64/656036864.db2.gz	UUCRPADAIKLJOF-UHFFFAOYSA-N	-1	0	265.273	-0.023	10	0		CBAERM
CCCC[C@@H](NC(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC000096751985	656064443	/nfs/dbraw/zinc/06/44/43/656064443.db2.gz	OQNGTKLCKINCDH-SECBINFHSA-N	-1	0	297.311	-0.543	10	0		CBAERM
COCC[C@H](NC(=O)N[C@@H]1CCO[C@@H]1C)C(=O)[O-]	ZINC000156566041	656074900	/nfs/dbraw/zinc/07/49/00/656074900.db2.gz	SEVXVRGOZTUBBH-HLTSFMKQSA-N	-1	0	260.290	-0.047	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NC(=O)N1CCOC[C@@H]1C(=O)[O-]	ZINC000156598556	656075090	/nfs/dbraw/zinc/07/50/90/656075090.db2.gz	SKSPMUVMLHTSMP-XHNCKOQMSA-N	-1	0	258.274	-0.341	10	0		CBAERM
O=C([N-]S(=O)(=O)c1cccs1)[C@@H]1CNC(=O)C1	ZINC000171479577	656083349	/nfs/dbraw/zinc/08/33/49/656083349.db2.gz	CADWHBBYHSTDIV-LURJTMIESA-N	-1	0	274.323	-0.311	10	0		CBAERM
O=C([N-]S(=O)(=O)c1ccccc1F)[C@@H]1CNC(=O)C1	ZINC000195285198	656103967	/nfs/dbraw/zinc/10/39/67/656103967.db2.gz	FZAREBJDTMQXDP-ZETCQYMHSA-N	-1	0	286.284	-0.233	10	0		CBAERM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2CNC(=O)C2)c1	ZINC000195284833	656104079	/nfs/dbraw/zinc/10/40/79/656104079.db2.gz	AGTRGZIIIRWHAM-VIFPVBQESA-N	-1	0	282.321	-0.064	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NC(=O)N1CCOC[C@H]1C(=O)[O-]	ZINC000252748072	656123536	/nfs/dbraw/zinc/12/35/36/656123536.db2.gz	SKSPMUVMLHTSMP-CIUDSAMLSA-N	-1	0	258.274	-0.341	10	0		CBAERM
O=C([O-])CCCNS(=O)(=O)[C@H]1CCCOC1	ZINC000261563548	656124708	/nfs/dbraw/zinc/12/47/08/656124708.db2.gz	BYEBLJYVVJUNMW-QMMMGPOBSA-N	-1	0	251.304	-0.050	10	0		CBAERM
O=C([O-])CNc1cc(N2CCC[C@H]2CO)ncn1	ZINC000262108705	656128743	/nfs/dbraw/zinc/12/87/43/656128743.db2.gz	KDLRNZWURUWAKQ-QMMMGPOBSA-N	-1	0	252.274	-0.066	10	0		CBAERM
CC(C)(C)OCC[C@@H](NC(=O)Cn1cnnn1)C(=O)[O-]	ZINC000262264074	656129952	/nfs/dbraw/zinc/12/99/52/656129952.db2.gz	XCWBXTOMSDFCSP-MRVPVSSYSA-N	-1	0	285.304	-0.552	10	0		CBAERM
CCC[C@@H](NC(=O)CNS(=O)(=O)CC)C(=O)[O-]	ZINC000263462294	656134992	/nfs/dbraw/zinc/13/49/92/656134992.db2.gz	VYIDGFAKSPCTTQ-SSDOTTSWSA-N	-1	0	266.319	-0.705	10	0		CBAERM
O=C([O-])[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CO1	ZINC000700663787	656176725	/nfs/dbraw/zinc/17/67/25/656176725.db2.gz	XIPMCOGCDAWHAX-QWRGUYRKSA-N	-1	0	265.265	-0.310	10	0		CBAERM
O=C([O-])C1(C(=O)N[C@@H]2CCNC2=O)CCSCC1	ZINC000707452109	656190387	/nfs/dbraw/zinc/19/03/87/656190387.db2.gz	IYTOSODIDCNMSM-SSDOTTSWSA-N	-1	0	272.326	-0.411	10	0		CBAERM
CC(=O)N1CCC[C@@H]1C(=O)NC1CC(C(=O)[O-])C1	ZINC000707975996	656191089	/nfs/dbraw/zinc/19/10/89/656191089.db2.gz	ULNHYIDMRHLNQL-UDNWOFFPSA-N	-1	0	254.286	-0.023	10	0		CBAERM
C[C@H](C(N)=O)N(C)S(=O)(=O)c1ccccc1[O-]	ZINC000711092781	656206293	/nfs/dbraw/zinc/20/62/93/656206293.db2.gz	BOGJZAUVYGKLCI-SSDOTTSWSA-N	-1	0	258.299	-0.114	10	0		CBAERM
O=C([O-])[C@]12C[C@H]1C[C@H](NC(=O)Cn1cnnn1)C2	ZINC000713015667	656211618	/nfs/dbraw/zinc/21/16/18/656211618.db2.gz	HSVDMEXHQZRIPE-FWWHASMVSA-N	-1	0	251.246	-0.957	10	0		CBAERM
COCC1CC(NC(=O)N2CCOC[C@H]2C(=O)[O-])C1	ZINC000713929429	656213809	/nfs/dbraw/zinc/21/38/09/656213809.db2.gz	ATESNAPLMPYFEW-RTBKNWGFSA-N	-1	0	272.301	-0.094	10	0		CBAERM
COC1CN(S(=O)(=O)[C@@H]2CCC[C@H]2C(=O)[O-])C1	ZINC000383678003	804066150	/nfs/dbraw/zinc/06/61/50/804066150.db2.gz	PZWFGPFOVYLQHN-RKDXNWHRSA-N	-1	0	263.315	-0.100	10	0		CBAERM
CC(C)c1cc(C(=O)NCCC(=O)NCC(=O)[O-])n(C)n1	ZINC000095518318	185002800	/nfs/dbraw/zinc/00/28/00/185002800.db2.gz	UWKNYNIIRVRYKJ-UHFFFAOYSA-N	-1	0	296.327	-0.136	10	0		CBAERM
CC(C)(C)OC(=O)[C@@H](N)CNC(=O)CCC(=O)[O-]	ZINC000096028505	185067318	/nfs/dbraw/zinc/06/73/18/185067318.db2.gz	DATNIKPIXUSLCP-ZETCQYMHSA-N	-1	0	260.290	-0.364	10	0		CBAERM
COc1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])c(N)c1	ZINC000082699590	178200975	/nfs/dbraw/zinc/20/09/75/178200975.db2.gz	BLKKUOASPBJVTK-SNVBAGLBSA-N	-1	0	295.295	-0.274	10	0		CBAERM
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@H]1CC(=O)[O-]	ZINC000128282802	187361567	/nfs/dbraw/zinc/36/15/67/187361567.db2.gz	NQJAFKWCMIOFFK-IONNQARKSA-N	-1	0	258.274	-0.787	10	0		CBAERM
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@H]1CC(=O)[O-]	ZINC000128282362	187362001	/nfs/dbraw/zinc/36/20/01/187362001.db2.gz	NQJAFKWCMIOFFK-CBAPKCEASA-N	-1	0	258.274	-0.787	10	0		CBAERM
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@H]1CC(=O)[O-]	ZINC000128282552	187362095	/nfs/dbraw/zinc/36/20/95/187362095.db2.gz	NQJAFKWCMIOFFK-APPZFPTMSA-N	-1	0	258.274	-0.787	10	0		CBAERM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ncc[nH]2)cn1C	ZINC000104104191	185895472	/nfs/dbraw/zinc/89/54/72/185895472.db2.gz	PZPBJNNRMXXWCU-UHFFFAOYSA-N	-1	0	283.313	-0.091	10	0		CBAERM
CCOC(=O)CS(=O)(=O)N1[C@@H](C)SC[C@@H]1C(=O)[O-]	ZINC000104262953	185947560	/nfs/dbraw/zinc/94/75/60/185947560.db2.gz	IJNVOBCFBJFACV-RNFRBKRXSA-N	-1	0	297.354	-0.273	10	0		CBAERM
[NH3+]C1CCC(C(=O)N(CC(=O)[O-])CC(=O)[O-])CC1	ZINC000104343954	185976580	/nfs/dbraw/zinc/97/65/80/185976580.db2.gz	AKYSMBPBEPEZKM-UHFFFAOYSA-N	-1	0	258.274	-0.498	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)NCCOCC(F)(F)F)C(=O)[O-]	ZINC000104438042	186001974	/nfs/dbraw/zinc/00/19/74/186001974.db2.gz	ANUFJWXEQODEBE-NTSWFWBYSA-N	-1	0	288.222	-0.302	10	0		CBAERM
C[C@H](NC(=O)NC(=O)c1ccccc1)C(=O)NCC(=O)[O-]	ZINC000090635928	180017165	/nfs/dbraw/zinc/01/71/65/180017165.db2.gz	XDSMAMWZPMUTPV-QMMMGPOBSA-N	-1	0	293.279	-0.285	10	0		CBAERM
O=C([O-])[C@H](CO)NC(=O)NCCc1cscn1	ZINC000104442542	186003732	/nfs/dbraw/zinc/00/37/32/186003732.db2.gz	QARSKRXTVWAJQA-ZETCQYMHSA-N	-1	0	259.287	-0.570	10	0		CBAERM
O=C(CCc1n[nH]c(=O)[n-]c1=O)NCc1ccccc1	ZINC000004033946	351316532	/nfs/dbraw/zinc/31/65/32/351316532.db2.gz	QTDYQUHOUIDAQM-UHFFFAOYSA-N	-1	0	274.280	-0.293	10	0		CBAERM
Cc1[nH]c(=O)[nH]c(=O)c1[C@H]1N[C@@H](C(=O)[O-])CS1	ZINC000011767052	351330597	/nfs/dbraw/zinc/33/05/97/351330597.db2.gz	BHYACOMOMUGLGA-FBCQKBJTSA-N	-1	0	257.271	-0.840	10	0		CBAERM
Cc1[nH]c(=O)[nH]c(=O)c1[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000011767062	351331203	/nfs/dbraw/zinc/33/12/03/351331203.db2.gz	BHYACOMOMUGLGA-MHTLYPKNSA-N	-1	0	257.271	-0.840	10	0		CBAERM
CSCC[C@@H](C(=O)[O-])N1C(=O)N[C@H]2NC(=O)N[C@H]21	ZINC000013424783	351336760	/nfs/dbraw/zinc/33/67/60/351336760.db2.gz	ZIJZHICDZSWHSK-JKUQZMGJSA-N	-1	0	274.302	-0.817	10	0		CBAERM
C[C@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)NCc1ccccc1	ZINC000026532250	351367507	/nfs/dbraw/zinc/36/75/07/351367507.db2.gz	ZUWOMWSSQBDDJG-QMMMGPOBSA-N	-1	0	289.295	-0.425	10	0		CBAERM
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000036967737	351395311	/nfs/dbraw/zinc/39/53/11/351395311.db2.gz	DVURUQACAVFYSF-HTQZYQBOSA-N	-1	0	291.329	-0.851	10	0		CBAERM
CC[C@@H]1COCCN1S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732106	351402139	/nfs/dbraw/zinc/40/21/39/351402139.db2.gz	JOIMHDGTXGOYCT-SSDOTTSWSA-N	-1	0	289.313	-0.093	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)NC[C@@H]1CCCCO1	ZINC000042818267	351439178	/nfs/dbraw/zinc/43/91/78/351439178.db2.gz	SLKHHIWADMTWIC-ZETCQYMHSA-N	-1	0	289.313	-0.045	10	0		CBAERM
C[C@@H]1CN(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C[C@H](C)O1	ZINC000040530729	351416870	/nfs/dbraw/zinc/41/68/70/351416870.db2.gz	UACYLYNANFNBDJ-YIZRAAEISA-N	-1	0	287.316	-0.476	10	0		CBAERM
C[C@H]1CCN(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C1	ZINC000040725830	351417887	/nfs/dbraw/zinc/41/78/87/351417887.db2.gz	KIJRQRUVZMBDLZ-YUMQZZPRSA-N	-1	0	257.290	-0.244	10	0		CBAERM
O=C([O-])[C@H](Cn1cc(F)c(=O)[nH]c1=O)NCc1ccco1	ZINC000067896189	351613188	/nfs/dbraw/zinc/61/31/88/351613188.db2.gz	HDEILTYUNAKIBT-VIFPVBQESA-N	-1	0	297.242	-0.488	10	0		CBAERM
CC(C)S[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000106383403	351794230	/nfs/dbraw/zinc/79/42/30/351794230.db2.gz	OJOYPVVEPQFPPZ-QZIAOZNMSA-N	-1	0	252.288	-0.980	10	0		CBAERM
C[C@]1(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])CCCO1	ZINC000094796831	351765685	/nfs/dbraw/zinc/76/56/85/351765685.db2.gz	VFQRUPDCDFSSBU-SNVBAGLBSA-N	-1	0	289.313	-0.045	10	0		CBAERM
O=C([O-])[C@@H]1CNCCN1S(=O)(=O)Cc1ccccn1	ZINC000095073817	351767701	/nfs/dbraw/zinc/76/77/01/351767701.db2.gz	UVXQTCQDEFDADA-JTQLQIEISA-N	-1	0	285.325	-0.730	10	0		CBAERM
O=C(NC[C@H](O)CN1CCOCC1)c1c(O)cccc1F	ZINC000127317071	351862834	/nfs/dbraw/zinc/86/28/34/351862834.db2.gz	GLVIWAAOALQQNI-JTQLQIEISA-N	-1	0	298.314	-0.046	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1CN1C(=O)c2ccccc2C1=O	ZINC000132121332	351891082	/nfs/dbraw/zinc/89/10/82/351891082.db2.gz	FOMUCNVUWUGMKV-GZMMTYOYSA-N	-1	0	290.275	-0.240	10	0		CBAERM
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CN(Cc1nnc2n1CCC2)C(=O)/C=C/C(=O)[O-]	ZINC000037834473	173792343	/nfs/dbraw/zinc/79/23/43/173792343.db2.gz	NMANFJZSKHUQOD-SNAWJCMRSA-N	-1	0	250.258	-0.177	10	0		CBAERM
CCN(CCO)S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000037836782	173794553	/nfs/dbraw/zinc/79/45/53/173794553.db2.gz	NNDPDMCOXGFSGE-VIFPVBQESA-N	-1	0	280.346	-0.658	10	0		CBAERM
NC(=O)CN(C1CCCC1)S(=O)(=O)CC(=O)[O-]	ZINC000037837370	173794730	/nfs/dbraw/zinc/79/47/30/173794730.db2.gz	KEUBASZPYSEBIO-UHFFFAOYSA-N	-1	0	264.303	-0.869	10	0		CBAERM
CC(C)CN(CC(N)=O)S(=O)(=O)CCC(=O)[O-]	ZINC000037838012	173795363	/nfs/dbraw/zinc/79/53/63/173795363.db2.gz	NNNFMIRFHSSTIY-UHFFFAOYSA-N	-1	0	266.319	-0.766	10	0		CBAERM
CCCNC(=O)CN(CCC)S(=O)(=O)CC(=O)[O-]	ZINC000037837948	173795404	/nfs/dbraw/zinc/79/54/04/173795404.db2.gz	QQWGWYYHEUISAZ-UHFFFAOYSA-N	-1	0	280.346	-0.361	10	0		CBAERM
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N(C)CCC(=O)[O-]	ZINC000037932088	173870830	/nfs/dbraw/zinc/87/08/30/173870830.db2.gz	HJMJWMGPRJYUPH-SECBINFHSA-N	-1	0	294.373	-0.117	10	0		CBAERM
CCCN(CC(=O)[O-])CC(=O)N(C)CC(=O)NC1CC1	ZINC000038021638	174000712	/nfs/dbraw/zinc/00/07/12/174000712.db2.gz	LFHBECRMHQPZFX-UHFFFAOYSA-N	-1	0	285.344	-0.480	10	0		CBAERM
CC(C)C[C@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038029954	174020925	/nfs/dbraw/zinc/02/09/25/174020925.db2.gz	CAAKGPVUTBNJKB-VIFPVBQESA-N	-1	0	297.315	-0.011	10	0		CBAERM
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O=C([O-])Cn1cc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cn1	ZINC000038030142	174021923	/nfs/dbraw/zinc/02/19/23/174021923.db2.gz	YJKGHFKKUAXSTI-SSDOTTSWSA-N	-1	0	287.297	-0.659	10	0		CBAERM
CN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)[O-])s1	ZINC000038058665	174068761	/nfs/dbraw/zinc/06/87/61/174068761.db2.gz	RKAJXVPIKSEJPE-UHFFFAOYSA-N	-1	0	278.311	-0.448	10	0		CBAERM
CNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)[O-])s1	ZINC000038058666	174069065	/nfs/dbraw/zinc/06/90/65/174069065.db2.gz	SUFITHWCDWGMNE-UHFFFAOYSA-N	-1	0	292.338	-0.187	10	0		CBAERM
COC(=O)C[C@@H]1CCCCN1S(=O)(=O)CC(=O)[O-]	ZINC000038100528	174115574	/nfs/dbraw/zinc/11/55/74/174115574.db2.gz	DQJVTQAHRIGMHN-QMMMGPOBSA-N	-1	0	279.314	-0.182	10	0		CBAERM
Cn1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])c1	ZINC000040396228	174252966	/nfs/dbraw/zinc/25/29/66/174252966.db2.gz	AKMWKQSEIBPOSH-APPZFPTMSA-N	-1	0	274.298	-0.766	10	0		CBAERM
NC(=O)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040471113	174279512	/nfs/dbraw/zinc/27/95/12/174279512.db2.gz	OMSMPWHEGLNQOD-NXEZZACHSA-N	-1	0	279.296	-0.999	10	0	endogenous,in-man	CBAERM
NC(=O)CC[C@H](NC(=O)c1cc(F)ccc1N)C(=O)[O-]	ZINC000040479045	174283837	/nfs/dbraw/zinc/28/38/37/174283837.db2.gz	YBHXBLLBPQWSPC-VIFPVBQESA-N	-1	0	283.259	-0.144	10	0		CBAERM
CN(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])C1CCOCC1	ZINC000040589661	174346364	/nfs/dbraw/zinc/34/63/64/174346364.db2.gz	DDKQRMJQXNBXBG-QMMMGPOBSA-N	-1	0	273.289	-0.865	10	0		CBAERM
COCCCN(CCOC)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000042425974	174725135	/nfs/dbraw/zinc/72/51/35/174725135.db2.gz	VQUJZMOVLAGAQB-VIFPVBQESA-N	-1	0	278.305	-0.874	10	0		CBAERM
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COC[C@H](O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000042510207	174764280	/nfs/dbraw/zinc/76/42/80/174764280.db2.gz	HSGJKMUBDDGAGO-SSDOTTSWSA-N	-1	0	292.313	-0.659	10	0		CBAERM
COC(=O)[C@H]1CCCN1S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000042522364	174772900	/nfs/dbraw/zinc/77/29/00/174772900.db2.gz	LRNYJQBCRPRKHN-NKWVEPMBSA-N	-1	0	265.287	-0.573	10	0		CBAERM
COC(=O)[C@@H](C)CN(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000042523591	174774465	/nfs/dbraw/zinc/77/44/65/174774465.db2.gz	XZHHNOLMRGSLPZ-BQBZGAKWSA-N	-1	0	267.303	-0.470	10	0		CBAERM
COC[C@@H](O)CN(C)C(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000042526912	174776712	/nfs/dbraw/zinc/77/67/12/174776712.db2.gz	UEAIGHANVBUQOC-ZJUUUORDSA-N	-1	0	274.317	-0.158	10	0		CBAERM
COC[C@H](O)CN(C)C(=O)N1CCCC[C@H]1C(=O)[O-]	ZINC000042526989	174777236	/nfs/dbraw/zinc/77/72/36/174777236.db2.gz	NOBFDMWJWXBMTJ-ZJUUUORDSA-N	-1	0	274.317	-0.015	10	0		CBAERM
CCOC(=O)CS(=O)(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000042534276	174782307	/nfs/dbraw/zinc/78/23/07/174782307.db2.gz	HNBKSUOHXJMTFX-LURJTMIESA-N	-1	0	283.327	-0.661	10	0		CBAERM
C[C@H](NC(=O)N1CSC[C@@H]1C(=O)[O-])C(=O)N(C)C	ZINC000042575894	174802090	/nfs/dbraw/zinc/80/20/90/174802090.db2.gz	WEUCPRDTNHDZSV-NKWVEPMBSA-N	-1	0	275.330	-0.368	10	0		CBAERM
CC(C)N(CC(=O)[O-])C(=O)N[C@H](C)C(=O)N(C)C	ZINC000042575970	174802096	/nfs/dbraw/zinc/80/20/96/174802096.db2.gz	CBQGBKUSXQXWRT-MRVPVSSYSA-N	-1	0	259.306	-0.032	10	0		CBAERM
C[C@@H](CN(C)C(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000042701853	174846139	/nfs/dbraw/zinc/84/61/39/174846139.db2.gz	IWBCYGYVHPAKSS-DTWKUNHWSA-N	-1	0	277.342	-0.010	10	0		CBAERM
CCOC(=O)CN(C(=O)N[C@H](CO)C(=O)[O-])C(C)C	ZINC000042710935	174852248	/nfs/dbraw/zinc/85/22/48/174852248.db2.gz	SXGISEPQKYXBEC-MRVPVSSYSA-N	-1	0	276.289	-0.585	10	0		CBAERM
CCN(C(=O)NCC(=O)NCC(=O)[O-])[C@H](C)COC	ZINC000042792979	174880377	/nfs/dbraw/zinc/88/03/77/174880377.db2.gz	FZKWFGHYNWQJGR-MRVPVSSYSA-N	-1	0	275.305	-0.746	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)NC[C@H]1CCCCO1	ZINC000042826371	174889019	/nfs/dbraw/zinc/88/90/19/174889019.db2.gz	MSRHWZDERDYZAE-MRVPVSSYSA-N	-1	0	273.289	-0.945	10	0		CBAERM
O=C([O-])[C@H]1CN(C(=O)N2CCC[C@@H]2CO)CCO1	ZINC000043706772	175099681	/nfs/dbraw/zinc/09/96/81/175099681.db2.gz	YHHKLBQDNUXPFZ-RKDXNWHRSA-N	-1	0	258.274	-0.652	10	0		CBAERM
Cn1ccnc1CNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000071275852	176106728	/nfs/dbraw/zinc/10/67/28/176106728.db2.gz	SPQFBDZNBZFAIZ-UHFFFAOYSA-N	-1	0	285.285	-0.680	10	0		CBAERM
COC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)[O-]	ZINC000071337119	176128253	/nfs/dbraw/zinc/12/82/53/176128253.db2.gz	UWYQQMDVPAEWJH-ZETCQYMHSA-N	-1	0	256.214	-0.271	10	0		CBAERM
COC(=O)C[C@H](NC(=O)NC[C@H]1CCOC1)C(=O)[O-]	ZINC000071338293	176128638	/nfs/dbraw/zinc/12/86/38/176128638.db2.gz	LKYSINDBKHJTAY-SFYZADRCSA-N	-1	0	274.273	-0.662	10	0		CBAERM
C[C@H](C[P@@](=O)([O-])O)OCCn1ccc(=O)[nH]c1=O	ZINC000072177429	176334341	/nfs/dbraw/zinc/33/43/41/176334341.db2.gz	DKZAUVAYFDBWJY-SSDOTTSWSA-N	-1	0	278.201	-0.881	10	0		CBAERM
COCCN1CCCN(CCC(=O)[O-])S1(=O)=O	ZINC000076374307	177010263	/nfs/dbraw/zinc/01/02/63/177010263.db2.gz	KPGFWVXLQHSUDT-UHFFFAOYSA-N	-1	0	266.319	-0.640	10	0		CBAERM
O=C([O-])COCCNC(=O)N1CCn2ccnc2C1	ZINC000093230120	544443121	/nfs/dbraw/zinc/44/31/21/544443121.db2.gz	NQSLUEMFEVSDBL-UHFFFAOYSA-N	-1	0	268.273	-0.491	10	0		CBAERM
CCN1C(=O)CO[C@@H](C(=O)[O-])[C@H]1c1ccnn1C	ZINC000159898166	544473137	/nfs/dbraw/zinc/47/31/37/544473137.db2.gz	KRLHQJCOCRCHJJ-NXEZZACHSA-N	-1	0	253.258	-0.207	10	0		CBAERM
CC(C)[C@H](CNC(=O)N1CCO[C@H](CO)C1)C(=O)[O-]	ZINC000168242044	544478522	/nfs/dbraw/zinc/47/85/22/544478522.db2.gz	GHAYABJNHCLKNV-UWVGGRQHSA-N	-1	0	274.317	-0.254	10	0		CBAERM
C[C@@H]1CN(C(=O)NCC[C@H](O)C(=O)[O-])C[C@H](C)O1	ZINC000235573889	544505068	/nfs/dbraw/zinc/50/50/68/544505068.db2.gz	AQZRDVJNUOUSQJ-YIZRAAEISA-N	-1	0	260.290	-0.359	10	0		CBAERM
CN(CCC(=O)[O-])S(=O)(=O)NC[C@@H]1CCCC[C@H]1O	ZINC000249956159	544513832	/nfs/dbraw/zinc/51/38/32/544513832.db2.gz	BTQPIEQJFAQMIT-VHSXEESVSA-N	-1	0	294.373	-0.222	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000300099470	544525545	/nfs/dbraw/zinc/52/55/45/544525545.db2.gz	PAKHKENUWBCBPZ-YIZRAAEISA-N	-1	0	254.286	-0.118	10	0		CBAERM
CC(C)[C@@H](CNC(=O)N1CCOC[C@H](O)C1)C(=O)[O-]	ZINC000399995597	544584505	/nfs/dbraw/zinc/58/45/05/544584505.db2.gz	KJFDWVLOSNNINX-NXEZZACHSA-N	-1	0	274.317	-0.254	10	0		CBAERM
CN1C[C@H](CNC(=O)c2ccc(C(=O)[O-])cn2)CC1=O	ZINC000663135513	419825280	/nfs/dbraw/zinc/82/52/80/419825280.db2.gz	QXWIZNCRKKAOAS-QMMMGPOBSA-N	-1	0	277.280	-0.012	10	0		CBAERM
CC(=O)NC1CN(C(=O)NCCCCC(=O)[O-])C1	ZINC000388246086	420203334	/nfs/dbraw/zinc/20/33/34/420203334.db2.gz	UNWJTQBZZNAAER-UHFFFAOYSA-N	-1	0	257.290	-0.229	10	0		CBAERM
C[C@@H](CNC(=O)N1CCS(=O)(=O)[C@H](C)C1)C(=O)[O-]	ZINC000655881453	420272179	/nfs/dbraw/zinc/27/21/79/420272179.db2.gz	MRRYOZVDEIYLCB-JGVFFNPUSA-N	-1	0	278.330	-0.464	10	0		CBAERM
Cn1c(N)nnc1S[C@@H]1CCCCN(CC(=O)[O-])C1=O	ZINC000656474247	420311715	/nfs/dbraw/zinc/31/17/15/420311715.db2.gz	ZSOGEQJAJZQUFQ-SSDOTTSWSA-N	-1	0	299.356	-0.045	10	0		CBAERM
COC1CCN(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CC1	ZINC000040573398	269563498	/nfs/dbraw/zinc/56/34/98/269563498.db2.gz	YPQYCHGWPILWFJ-SCZZXKLOSA-N	-1	0	272.301	-0.263	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2cnc(N)cc2C(=O)[O-])c1	ZINC000725242181	545083022	/nfs/dbraw/zinc/08/30/22/545083022.db2.gz	KVDWQIKEANXTNW-UHFFFAOYSA-N	-1	0	282.281	-0.049	10	0		CBAERM
C[C@@H](C(=O)N=S1(=O)CCNCC1)[C@H](C)C(=O)[O-]	ZINC000712207309	545083060	/nfs/dbraw/zinc/08/30/60/545083060.db2.gz	LWNLTCAVGIYPRX-SFYZADRCSA-N	-1	0	262.331	-0.059	10	0		CBAERM
O=C([O-])COCC(=O)NC1CC(NCC(F)(F)F)C1	ZINC000725263316	545083688	/nfs/dbraw/zinc/08/36/88/545083688.db2.gz	JDKUMCXKDFDSHD-UHFFFAOYSA-N	-1	0	284.234	-0.113	10	0		CBAERM
CCNC(=O)C[C@@H](C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000725266959	545083791	/nfs/dbraw/zinc/08/37/91/545083791.db2.gz	NXOZZQDMYYOKCB-HTQZYQBOSA-N	-1	0	263.315	-0.352	10	0		CBAERM
CC(=O)N[C@@H](C)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1	ZINC000262325651	278128463	/nfs/dbraw/zinc/12/84/63/278128463.db2.gz	DJULYPAOFKUPSA-GMOODISLSA-N	-1	0	284.312	-0.539	10	0		CBAERM
CC(=O)Nc1nc(S(C)(=O)=O)ncc1C(=O)[O-]	ZINC000057347866	278214533	/nfs/dbraw/zinc/21/45/33/278214533.db2.gz	IWSGOJBAUNTFPN-UHFFFAOYSA-N	-1	0	259.243	-0.463	10	0		CBAERM
CC(C)NS(=O)(=O)N1CCSC[C@H]1C(=O)[O-]	ZINC000160438396	279615080	/nfs/dbraw/zinc/61/50/80/279615080.db2.gz	GCILMFJUXIMRRY-ZETCQYMHSA-N	-1	0	268.360	-0.269	10	0		CBAERM
CN1C[C@H](NC(=O)[C@@H]2CC[C@@H]2C(=O)[O-])CCC1=O	ZINC000262205459	290307225	/nfs/dbraw/zinc/30/72/25/290307225.db2.gz	SPYQSEHEHSHBIJ-HLTSFMKQSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CO[C@H](CNC(=O)CS(=O)(=O)CC(C)C)C(=O)[O-]	ZINC000263083725	294430631	/nfs/dbraw/zinc/43/06/31/294430631.db2.gz	LSRXBAAARUFGOW-MRVPVSSYSA-N	-1	0	281.330	-0.727	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCn2cncn2)C1	ZINC000020259826	294650443	/nfs/dbraw/zinc/65/04/43/294650443.db2.gz	MLSLWFFUCARUOX-DTWKUNHWSA-N	-1	0	268.273	-0.631	10	0		CBAERM
COc1cc2c(c(OC)c1O)S(=O)(=O)[N-]C(=O)C2	ZINC000098210102	295031185	/nfs/dbraw/zinc/03/11/85/295031185.db2.gz	MMBQMTFKONGECY-UHFFFAOYSA-N	-1	0	273.266	-0.230	10	0		CBAERM
COc1ccc(C(=O)N2C[C@@H](OC)C[C@@H]2C(=O)[O-])nn1	ZINC000262161323	295092125	/nfs/dbraw/zinc/09/21/25/295092125.db2.gz	PEPUBCYHPVMQNW-IONNQARKSA-N	-1	0	281.268	-0.201	10	0		CBAERM
C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C[C@H]1C(=O)[O-]	ZINC000568391760	326997057	/nfs/dbraw/zinc/99/70/57/326997057.db2.gz	MTVRNIQDYMDMAJ-IWSPIJDZSA-N	-1	0	254.286	-0.308	10	0		CBAERM
CCC[C@@H](NC(=O)NCCNS(=O)(=O)CC)C(=O)[O-]	ZINC000390251373	328966924	/nfs/dbraw/zinc/96/69/24/328966924.db2.gz	MGMYKVWWSNMDNH-MRVPVSSYSA-N	-1	0	295.361	-0.522	10	0		CBAERM
CCn1c(C)nnc1CN1CCN(C(=O)C(=O)[O-])CC1	ZINC000582549270	329106046	/nfs/dbraw/zinc/10/60/46/329106046.db2.gz	SLXOSMLMKOJGNA-UHFFFAOYSA-N	-1	0	281.316	-0.665	10	0		CBAERM
C[C@H]1OCCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])[C@@H]1C	ZINC000380376577	335977937	/nfs/dbraw/zinc/97/79/37/335977937.db2.gz	HXRKKUAXWVNZQW-RNFRBKRXSA-N	-1	0	289.313	-0.094	10	0		CBAERM
CCO[C@H](CN(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000062752821	520514705	/nfs/dbraw/zinc/51/47/05/520514705.db2.gz	YRVVVXHOWNWFEO-RKDXNWHRSA-N	-1	0	265.331	-0.405	10	0		CBAERM
CC(C)CS(=O)(=O)CC(=O)NC1(C(=O)[O-])CC1	ZINC000263175392	519766822	/nfs/dbraw/zinc/76/68/22/519766822.db2.gz	SQOKPBFAPTYVHI-UHFFFAOYSA-N	-1	0	263.315	-0.209	10	0		CBAERM
CC(C)c1c(C(=O)[O-])nnn1CC(=O)N1CCOCC1	ZINC000050214648	519830795	/nfs/dbraw/zinc/83/07/95/519830795.db2.gz	PZQDCNPZFTZRPJ-UHFFFAOYSA-N	-1	0	282.300	-0.042	10	0		CBAERM
CCN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCOCC1	ZINC000061170783	520132949	/nfs/dbraw/zinc/13/29/49/520132949.db2.gz	LUXUQHADHHTVCM-UHFFFAOYSA-N	-1	0	280.346	-0.252	10	0		CBAERM
CCCCNC(=O)CS(=O)(=O)CCC(=O)[O-]	ZINC000049280527	520625861	/nfs/dbraw/zinc/62/58/61/520625861.db2.gz	PGXSSKGMFSGKEI-UHFFFAOYSA-N	-1	0	251.304	-0.208	10	0		CBAERM
CCOC(=O)[C@H]1CSCCN1C(=O)CC(=O)[O-]	ZINC000050916900	521315680	/nfs/dbraw/zinc/31/56/80/521315680.db2.gz	YMKNXXHPZOQLBN-SSDOTTSWSA-N	-1	0	261.299	-0.032	10	0		CBAERM
CCCc1c(C(=O)[O-])nnn1CC(=O)NC(=O)NC	ZINC000050215434	521335703	/nfs/dbraw/zinc/33/57/03/521335703.db2.gz	VQWCNFHMBZNTMH-UHFFFAOYSA-N	-1	0	269.261	-0.616	10	0		CBAERM
CCNC(=O)CN(C)C(=O)N(C)C(C)(C)C(=O)[O-]	ZINC000061175974	521736110	/nfs/dbraw/zinc/73/61/10/521736110.db2.gz	ODZXHCRWASWDNE-UHFFFAOYSA-N	-1	0	259.306	-0.031	10	0		CBAERM
COCC[C@H](NC(=O)c1ccn(C)c(=O)c1)C(=O)[O-]	ZINC000052784706	521970763	/nfs/dbraw/zinc/97/07/63/521970763.db2.gz	VUEVNMQKLNNAKY-VIFPVBQESA-N	-1	0	268.269	-0.395	10	0		CBAERM
COCCN(CC(=O)[O-])CC(=O)N[C@H](C)COC	ZINC000049607703	523664671	/nfs/dbraw/zinc/66/46/71/523664671.db2.gz	TWRNQBHHEPFUQO-SECBINFHSA-N	-1	0	262.306	-0.830	10	0		CBAERM
CN(C(=O)CN1N=C(C(=O)[O-])CCC1=O)C1CC1	ZINC000049306049	523823105	/nfs/dbraw/zinc/82/31/05/523823105.db2.gz	FZRAWINTWWQCRH-UHFFFAOYSA-N	-1	0	253.258	-0.330	10	0		CBAERM
CNC(=O)CCNC(=O)NC(=O)C[C@@H](C)CC(=O)[O-]	ZINC000061833379	524067892	/nfs/dbraw/zinc/06/78/92/524067892.db2.gz	SHYYUDFOOCZYQU-SSDOTTSWSA-N	-1	0	273.289	-0.551	10	0		CBAERM
C[C@@H](C(=O)[O-])[S@@](=O)CC(=O)NC1CCOCC1	ZINC000062769270	524300662	/nfs/dbraw/zinc/30/06/62/524300662.db2.gz	FBURYFKATZEQLV-BWKAKNAASA-N	-1	0	263.315	-0.497	10	0		CBAERM
C[C@H](CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000054336189	524394187	/nfs/dbraw/zinc/39/41/87/524394187.db2.gz	GZFPNIWJUDKBBZ-HTQZYQBOSA-N	-1	0	278.330	-0.464	10	0		CBAERM
C[C@@H](CN1CCOCC1)NC(=O)N[C@@H](C)C(=O)[O-]	ZINC000049502879	524626113	/nfs/dbraw/zinc/62/61/13/524626113.db2.gz	BNSUUELZTTZUKV-IUCAKERBSA-N	-1	0	259.306	-0.521	10	0		CBAERM
C[C@@H](NC(=O)N(C)C(C)(C)C(=O)[O-])C(=O)N(C)C	ZINC000061175405	525146129	/nfs/dbraw/zinc/14/61/29/525146129.db2.gz	SOQGFBHBHIHJOD-SSDOTTSWSA-N	-1	0	259.306	-0.032	10	0		CBAERM
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	ZINC000262123247	525167645	/nfs/dbraw/zinc/16/76/45/525167645.db2.gz	LMKWFXZNDLQWTE-HRDYMLBCSA-N	-1	0	290.341	-0.753	10	0		CBAERM
C[C@@H](NC(=O)N[C@H](CCO)C(=O)[O-])c1nncn1C	ZINC000050421574	525235374	/nfs/dbraw/zinc/23/53/74/525235374.db2.gz	ZLCCNNHDZRGGCI-RNFRBKRXSA-N	-1	0	271.277	-0.989	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)Cc1csc(N)n1)C(=O)[O-]	ZINC000055272795	525843252	/nfs/dbraw/zinc/84/32/52/525843252.db2.gz	LGEOTWNWOBPIFM-FFWSUHOLSA-N	-1	0	259.287	-0.782	10	0		CBAERM
C[C@H](C(=O)[O-])S(=O)(=O)CC(=O)NC1CCOCC1	ZINC000062768965	526182762	/nfs/dbraw/zinc/18/27/62/526182762.db2.gz	HDAZEYWCODMSEG-SSDOTTSWSA-N	-1	0	279.314	-0.831	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)NC[C@@H]1CCOC1	ZINC000061148096	526290094	/nfs/dbraw/zinc/29/00/94/526290094.db2.gz	PBPUSGPRKAPUOC-CIUDSAMLSA-N	-1	0	258.274	-0.748	10	0		CBAERM
O=C([O-])[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C1CC1	ZINC000054524219	526309520	/nfs/dbraw/zinc/30/95/20/526309520.db2.gz	BHWPHZKVPPEAFZ-JGVFFNPUSA-N	-1	0	276.314	-0.664	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1C(=O)N[C@@H]1CCCNC1=O	ZINC000050398306	526318924	/nfs/dbraw/zinc/31/89/24/526318924.db2.gz	QFCBJSJRZGZPMA-RKDXNWHRSA-N	-1	0	269.301	-0.086	10	0		CBAERM
O=C([O-])c1nccnc1NC(=O)[C@H]1COCCO1	ZINC000063215768	526409325	/nfs/dbraw/zinc/40/93/25/526409325.db2.gz	ZBWANDXHUMMNPB-ZCFIWIBFSA-N	-1	0	253.214	-0.471	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)NC[C@H]1CCOC1)C(=O)[O-]	ZINC000061147814	526877046	/nfs/dbraw/zinc/87/70/46/526877046.db2.gz	ZZJDXSPQDDOBEO-SFYZADRCSA-N	-1	0	273.289	-0.959	10	0		CBAERM
NC(=O)CN(CC(N)=O)c1cccc(Cl)c1C(=O)[O-]	ZINC000061807754	526880672	/nfs/dbraw/zinc/88/06/72/526880672.db2.gz	WAPOCPAMJLUKBQ-UHFFFAOYSA-N	-1	0	285.687	-0.185	10	0		CBAERM
NC(=O)c1ccc(S(=O)(=O)[N-]c2nnc[nH]2)cc1	ZINC000061844912	527074049	/nfs/dbraw/zinc/07/40/49/527074049.db2.gz	BNLUDFUKUSGUMQ-UHFFFAOYSA-N	-1	0	267.270	-0.296	10	0		CBAERM
NC(=O)c1nccnc1N1CCC(C(=O)[O-])CC1	ZINC000054398821	527104113	/nfs/dbraw/zinc/10/41/13/527104113.db2.gz	CFSKDKGPJSGQDB-UHFFFAOYSA-N	-1	0	250.258	-0.124	10	0		CBAERM
Cn1cc(C[C@@]2(C(=O)[O-])CCS(=O)(=O)C2)cn1	ZINC000054632310	527232756	/nfs/dbraw/zinc/23/27/56/527232756.db2.gz	RBRUVMXKMJSUQN-JTQLQIEISA-N	-1	0	258.299	-0.148	10	0		CBAERM
Nc1nc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])cs1	ZINC000055188160	527543761	/nfs/dbraw/zinc/54/37/61/527543761.db2.gz	DXAVAKQLCHQJQC-NJGYIYPDSA-N	-1	0	257.271	-0.615	10	0		CBAERM
O=C([O-])CNC(=O)CNc1ncnc2c1CCC2	ZINC000061275993	527612818	/nfs/dbraw/zinc/61/28/18/527612818.db2.gz	OABCEPYRCIABSV-UHFFFAOYSA-N	-1	0	250.258	-0.422	10	0		CBAERM
O=C([O-])CNC(=O)CNc1nccn(C2CC2)c1=O	ZINC000061753894	527612857	/nfs/dbraw/zinc/61/28/57/527612857.db2.gz	UMFSUZMJDXAANQ-UHFFFAOYSA-N	-1	0	266.257	-0.809	10	0		CBAERM
CC(C)C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004545920	571687254	/nfs/dbraw/zinc/68/72/54/571687254.db2.gz	MYFMARDICOWMQP-JGVFFNPUSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000040439590	571761285	/nfs/dbraw/zinc/76/12/85/571761285.db2.gz	DYDKXJWQCIVTMR-WDSKDSINSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
[NH3+][C@H](CS[C@@H]1C[C@@H](O)C=C[C@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000100891529	571842536	/nfs/dbraw/zinc/84/25/36/571842536.db2.gz	SPXVLTDISXZSFM-RFOGZPIASA-N	-1	0	291.325	-0.973	10	0	endogenous,in-vitro	CBAERM
C[C@H]1CCO[C@H]1C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1	ZINC000122694439	582118912	/nfs/dbraw/zinc/11/89/12/582118912.db2.gz	BGAUFXLMSUTXRM-OIBJUYFYSA-N	-1	0	280.284	-0.215	10	0		CBAERM
N[C@]1(c2noc(CCC(=O)[O-])n2)CN2CCC1CC2	ZINC000757181406	582305193	/nfs/dbraw/zinc/30/51/93/582305193.db2.gz	BQBYKPUNIBRDHU-GFCCVEGCSA-N	-1	0	266.301	-0.034	10	0		CBAERM
CN(CC(=O)N1CCC[C@H]1c1nnn[n-]1)C(=O)C1CC1	ZINC000900392135	584802267	/nfs/dbraw/zinc/80/22/67/584802267.db2.gz	MOXJAMGRVXDVQK-VIFPVBQESA-N	-1	0	278.316	-0.268	10	0		CBAERM
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H]1c1nnn[n-]1	ZINC000900395255	584802505	/nfs/dbraw/zinc/80/25/05/584802505.db2.gz	WKFBYCNHGJQJCY-RKDXNWHRSA-N	-1	0	296.356	-0.215	10	0		CBAERM
O=C([O-])COc1ccc(NC(=O)Cn2cnnn2)cc1	ZINC000070165526	656039918	/nfs/dbraw/zinc/03/99/18/656039918.db2.gz	QLNOHHBPIURFJK-UHFFFAOYSA-N	-1	0	277.240	-0.225	10	0		CBAERM
CC(C)C(=O)CNS(=O)(=O)CCS(C)(=O)=O	ZINC000083154058	656050997	/nfs/dbraw/zinc/05/09/97/656050997.db2.gz	KYIVFFDUPABRFT-UHFFFAOYSA-N	-1	0	271.360	-0.825	10	0		CBAERM
CCCc1cc(C(=O)NCC[C@H](O)C(=O)[O-])[nH]n1	ZINC000095367416	656063074	/nfs/dbraw/zinc/06/30/74/656063074.db2.gz	JITOZVFWAHRELV-VIFPVBQESA-N	-1	0	255.274	-0.072	10	0		CBAERM
O=C([O-])c1cccc(CCNC(=O)Cn2cnnn2)c1	ZINC000111403658	656065481	/nfs/dbraw/zinc/06/54/81/656065481.db2.gz	ISQQBTVNUXCHOZ-UHFFFAOYSA-N	-1	0	275.268	-0.270	10	0		CBAERM
COC(=O)[C@@H]1CCCN(C(=O)COCC(=O)[O-])C1	ZINC000156850610	656075118	/nfs/dbraw/zinc/07/51/18/656075118.db2.gz	JNYLLWMKHCVFAG-MRVPVSSYSA-N	-1	0	259.258	-0.501	10	0		CBAERM
C[C@@]1(C(=O)[O-])CCC[C@@H]1NC(=O)Cn1cnnn1	ZINC000164604938	656079983	/nfs/dbraw/zinc/07/99/83/656079983.db2.gz	ZHCLVBJZZCIOLB-OIBJUYFYSA-N	-1	0	253.262	-0.567	10	0		CBAERM
C[C@]1(C(=O)[O-])CCC[C@H]1NC(=O)Cn1cnnn1	ZINC000164605056	656080132	/nfs/dbraw/zinc/08/01/32/656080132.db2.gz	ZHCLVBJZZCIOLB-XCBNKYQSSA-N	-1	0	253.262	-0.567	10	0		CBAERM
Cn1cc(S(=O)(=O)[N-]C(=O)c2c[nH]c(C#N)c2)cn1	ZINC000181397450	656091625	/nfs/dbraw/zinc/09/16/25/656091625.db2.gz	YQNBTEXYNNZNDQ-UHFFFAOYSA-N	-1	0	279.281	-0.261	10	0		CBAERM
Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@H]1CNC(=O)C1	ZINC000195284496	656104365	/nfs/dbraw/zinc/10/43/65/656104365.db2.gz	MXSWGHOVQAMMQF-VIFPVBQESA-N	-1	0	282.321	-0.064	10	0		CBAERM
CN(C)C(=O)CCNC(=O)c1nccnc1C(=O)[O-]	ZINC000223294840	656104954	/nfs/dbraw/zinc/10/49/54/656104954.db2.gz	YMHIGGQHWPFRRP-UHFFFAOYSA-N	-1	0	266.257	-0.617	10	0		CBAERM
CO[C@@H](CNC(=O)[C@H](O)c1ccccc1)C(=O)[O-]	ZINC000227273481	656108222	/nfs/dbraw/zinc/10/82/22/656108222.db2.gz	SUCASDIBQQVPIM-VHSXEESVSA-N	-1	0	253.254	-0.064	10	0		CBAERM
O=C([O-])CCCNS(=O)(=O)[C@@H]1CCCOC1	ZINC000261563545	656124620	/nfs/dbraw/zinc/12/46/20/656124620.db2.gz	BYEBLJYVVJUNMW-MRVPVSSYSA-N	-1	0	251.304	-0.050	10	0		CBAERM
O=C([O-])[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H]1C(F)(F)F	ZINC000262689988	656133319	/nfs/dbraw/zinc/13/33/19/656133319.db2.gz	ZVECXYSDTSDQGZ-FSDSQADBSA-N	-1	0	294.229	-0.156	10	0		CBAERM
CC(C)[C@H](NC(=O)c1cnc(C(=O)[O-])cn1)C(N)=O	ZINC000263294901	656133943	/nfs/dbraw/zinc/13/39/43/656133943.db2.gz	SBPVSQCRDOZOMJ-QMMMGPOBSA-N	-1	0	266.257	-0.586	10	0		CBAERM
CC(C)[C@](C)(CC(=O)[O-])NC(=O)Cn1cnnn1	ZINC000262979431	656134175	/nfs/dbraw/zinc/13/41/75/656134175.db2.gz	NHYWRNJOTICECK-JTQLQIEISA-N	-1	0	255.278	-0.321	10	0		CBAERM
CCN1C[C@@H](NC(=O)N(C)C[C@@H](C)C(=O)[O-])CC1=O	ZINC000263353018	656134388	/nfs/dbraw/zinc/13/43/88/656134388.db2.gz	QJMIAJJKULZIHW-BDAKNGLRSA-N	-1	0	271.317	-0.031	10	0		CBAERM
COC(=O)c1ncsc1S(=O)(=O)[N-][C@@H](C)[C@H](C)O	ZINC000344909906	656154313	/nfs/dbraw/zinc/15/43/13/656154313.db2.gz	DJKINVHBKUPMLE-WDSKDSINSA-N	-1	0	294.354	-0.023	10	0		CBAERM
O=C([O-])[C@H](CO)NC(=O)[C@H]1Cc2ccccc2CO1	ZINC000700693647	656176826	/nfs/dbraw/zinc/17/68/26/656176826.db2.gz	XIPMCOGCDAWHAX-WDEREUQCSA-N	-1	0	265.265	-0.310	10	0		CBAERM
CO[C@H]1C[C@@H](CO)N(c2cc(C(=O)[O-])ncn2)C1	ZINC000705785593	656186629	/nfs/dbraw/zinc/18/66/29/656186629.db2.gz	PRUJAVLWSHWUCV-YUMQZZPRSA-N	-1	0	253.258	-0.239	10	0		CBAERM
CC[C@@H](NC(C)=O)C(=O)N1CCC[C@@]1(COC)C(=O)[O-]	ZINC000707981970	656190545	/nfs/dbraw/zinc/19/05/45/656190545.db2.gz	FGQPPVLUBYDHDL-ZWNOBZJWSA-N	-1	0	286.328	-0.007	10	0		CBAERM
CC[C@H](NC(C)=O)C(=O)N1CCC[C@@]1(COC)C(=O)[O-]	ZINC000707981963	656190637	/nfs/dbraw/zinc/19/06/37/656190637.db2.gz	FGQPPVLUBYDHDL-GXFFZTMASA-N	-1	0	286.328	-0.007	10	0		CBAERM
CN(CC(=O)[O-])C(=O)N[C@@H]1CC(=O)N(CC2CC2)C1	ZINC000716824068	656224926	/nfs/dbraw/zinc/22/49/26/656224926.db2.gz	XXCSBWBISPEVHF-SECBINFHSA-N	-1	0	269.301	-0.277	10	0		CBAERM
COC1CN(S(=O)(=O)[C@H]2CCC[C@@H]2C(=O)[O-])C1	ZINC000383677998	804065979	/nfs/dbraw/zinc/06/59/79/804065979.db2.gz	PZWFGPFOVYLQHN-IUCAKERBSA-N	-1	0	263.315	-0.100	10	0		CBAERM
CCc1ncc(C(=O)NCC(=O)NCCC(=O)[O-])cn1	ZINC000095525686	185003840	/nfs/dbraw/zinc/00/38/40/185003840.db2.gz	KKXIJILWDIEDDA-UHFFFAOYSA-N	-1	0	280.284	-0.640	10	0		CBAERM
Nc1cnc(N[C@@H]2CCS(=O)(=O)C2)c(C(=O)[O-])c1	ZINC000082576430	178117222	/nfs/dbraw/zinc/11/72/22/178117222.db2.gz	PXPCNIKSYOCVSZ-SSDOTTSWSA-N	-1	0	271.298	-0.039	10	0		CBAERM
Nc1cnc(N[C@H]2CCS(=O)(=O)C2)c(C(=O)[O-])c1	ZINC000082576432	178117348	/nfs/dbraw/zinc/11/73/48/178117348.db2.gz	PXPCNIKSYOCVSZ-ZETCQYMHSA-N	-1	0	271.298	-0.039	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)NCC1CCOCC1)C(=O)[O-]	ZINC000104198794	185926931	/nfs/dbraw/zinc/92/69/31/185926931.db2.gz	UWEPRVZNCBPILY-MRVPVSSYSA-N	-1	0	273.289	-0.959	10	0		CBAERM
C[C@@H]1CN(C(=O)NC(C)(C)C(N)=O)C[C@@H]1C(=O)[O-]	ZINC000104204932	185930032	/nfs/dbraw/zinc/93/00/32/185930032.db2.gz	NMSYQOSMRSFBCJ-RQJHMYQMSA-N	-1	0	257.290	-0.388	10	0		CBAERM
O=C([O-])COC1CCN(C(=O)c2cn[nH]n2)CC1	ZINC000104389121	185989416	/nfs/dbraw/zinc/98/94/16/185989416.db2.gz	VFWXGJDKMGXKBC-UHFFFAOYSA-N	-1	0	254.246	-0.490	10	0		CBAERM
NC(=O)NC(=O)CCOc1cncc(C(=O)[O-])c1	ZINC000104414389	185992991	/nfs/dbraw/zinc/99/29/91/185992991.db2.gz	VRBFSEQHJRRPAA-UHFFFAOYSA-N	-1	0	253.214	-0.256	10	0		CBAERM
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O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000013541624	170559962	/nfs/dbraw/zinc/55/99/62/170559962.db2.gz	ILJOYLTXYCZXTB-QWRGUYRKSA-N	-1	0	292.291	-0.217	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)C(=O)[O-]	ZINC000019397565	170783662	/nfs/dbraw/zinc/78/36/62/170783662.db2.gz	UUAOODQYDWYTGY-SCZZXKLOSA-N	-1	0	278.264	-0.565	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)COc1ccccc1)C(=O)[O-]	ZINC000019401408	170785277	/nfs/dbraw/zinc/78/52/77/170785277.db2.gz	RGZUHVOPEZQLLK-JTQLQIEISA-N	-1	0	280.280	-0.100	10	0		CBAERM
COc1cccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1OC	ZINC000019438572	170800823	/nfs/dbraw/zinc/80/08/23/170800823.db2.gz	HJBQBBDKXACANW-QMMMGPOBSA-N	-1	0	296.279	-0.238	10	0		CBAERM
CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000019477555	170807945	/nfs/dbraw/zinc/80/79/45/170807945.db2.gz	WGJQTNLYFRNZHU-NSHDSACASA-N	-1	0	280.280	-0.360	10	0		CBAERM
CC[C@H](C)NC(=O)CS(=O)(=O)CCC(=O)[O-]	ZINC000019479434	170808886	/nfs/dbraw/zinc/80/88/86/170808886.db2.gz	QXYDSKXXSKBILC-ZETCQYMHSA-N	-1	0	251.304	-0.209	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(c2cc(C(N)=O)ccn2)C1	ZINC000019482870	170810715	/nfs/dbraw/zinc/81/07/15/170810715.db2.gz	XJQYLJHJSTVRDQ-DTWKUNHWSA-N	-1	0	265.269	-0.141	10	0		CBAERM
COc1ccc(C(=O)[O-])cc1OCC(=O)NC(N)=O	ZINC000019483233	170810866	/nfs/dbraw/zinc/81/08/66/170810866.db2.gz	UTLLBOIAOZHYIQ-UHFFFAOYSA-N	-1	0	268.225	-0.033	10	0		CBAERM
NC(=O)c1ccnc(N2C[C@H](O)C[C@@H]2C(=O)[O-])c1	ZINC000019505886	170817938	/nfs/dbraw/zinc/81/79/38/170817938.db2.gz	OTOQJDMPALFBTA-HTQZYQBOSA-N	-1	0	251.242	-0.795	10	0		CBAERM
CCOC(=O)N1CCN(C(=O)N[C@@H](C)C(=O)[O-])CC1	ZINC000019978655	170957920	/nfs/dbraw/zinc/95/79/20/170957920.db2.gz	CYMGBOHARJMTAY-QMMMGPOBSA-N	-1	0	273.289	-0.057	10	0		CBAERM
CC(=O)N1CCN(C(=O)N2CCC[C@H]2C(=O)[O-])CC1	ZINC000019979752	170958575	/nfs/dbraw/zinc/95/85/75/170958575.db2.gz	LRBIJRBWKAKQDK-JTQLQIEISA-N	-1	0	269.301	-0.181	10	0		CBAERM
Cn1cc(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)[O-]	ZINC000020213442	171075812	/nfs/dbraw/zinc/07/58/12/171075812.db2.gz	SMAWEHGIIBKAOW-UHFFFAOYSA-N	-1	0	288.325	-0.131	10	0		CBAERM
Cn1cc(S(=O)(=O)N[C@@H]2CCOC2=O)cc1C(=O)[O-]	ZINC000020213643	171076607	/nfs/dbraw/zinc/07/66/07/171076607.db2.gz	JVZBKHWLQIOUSX-SSDOTTSWSA-N	-1	0	288.281	-0.683	10	0		CBAERM
Cn1cc(Br)cc1C(=O)N[C@H](CO)C(=O)[O-]	ZINC000020215151	171077194	/nfs/dbraw/zinc/07/71/94/171077194.db2.gz	LGPBXRRJDJISRH-ZCFIWIBFSA-N	-1	0	291.101	-0.037	10	0		CBAERM
Cn1cccc1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000020215366	171077267	/nfs/dbraw/zinc/07/72/67/171077267.db2.gz	DOGJFSQMPBYKDM-ZETCQYMHSA-N	-1	0	253.258	-0.526	10	0		CBAERM
Cn1cc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])cn1	ZINC000020215947	171078658	/nfs/dbraw/zinc/07/86/58/171078658.db2.gz	PCRBHSXENTZPOL-QMMMGPOBSA-N	-1	0	289.313	-0.962	10	0		CBAERM
C[C@@H]1CN(C(=O)NC(=O)/C=C/C(=O)[O-])C[C@H](C)O1	ZINC000020218208	171081439	/nfs/dbraw/zinc/08/14/39/171081439.db2.gz	ZECWRWYUMDJJCJ-ZKMUWOAOSA-N	-1	0	256.258	-0.027	10	0		CBAERM
O=C([O-])CCS(=O)(=O)NC1CCC(O)CC1	ZINC000020244878	171097678	/nfs/dbraw/zinc/09/76/78/171097678.db2.gz	XVXJWBYYQCXZQF-UHFFFAOYSA-N	-1	0	251.304	-0.316	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)c1cnn(-c2ccccc2)n1)C(=O)[O-]	ZINC000020245847	171099564	/nfs/dbraw/zinc/09/95/64/171099564.db2.gz	AIWHYGMBGBQIGX-KWQFWETISA-N	-1	0	290.279	-0.169	10	0		CBAERM
Cc1noc(C)c1C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000020250565	171103129	/nfs/dbraw/zinc/10/31/29/171103129.db2.gz	HRURKENGPYBEDX-HTQZYQBOSA-N	-1	0	254.242	-0.049	10	0		CBAERM
Cc1noc(C)c1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000020250670	171103250	/nfs/dbraw/zinc/10/32/50/171103250.db2.gz	PNXWCTXZKXVDLC-ZCFIWIBFSA-N	-1	0	255.230	-0.650	10	0		CBAERM
CCCNC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020256617	171110937	/nfs/dbraw/zinc/11/09/37/171110937.db2.gz	HRUIUVYATAJFII-SSDOTTSWSA-N	-1	0	266.319	-0.417	10	0		CBAERM
O=C([O-])[C@H]1CCCN(C(=O)c2c[nH]c(=O)cn2)C1	ZINC000020258816	171114077	/nfs/dbraw/zinc/11/40/77/171114077.db2.gz	NIWMMMDVYPCZGB-ZETCQYMHSA-N	-1	0	251.242	-0.293	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)Cn1cccn1	ZINC000020258422	171114334	/nfs/dbraw/zinc/11/43/34/171114334.db2.gz	RTGAHVFNAWGUJT-VIFPVBQESA-N	-1	0	263.257	-0.582	10	0		CBAERM
O=C([O-])[C@@H]1CCCCN1C(=O)c1c[nH]c(=O)cn1	ZINC000020258901	171114408	/nfs/dbraw/zinc/11/44/08/171114408.db2.gz	GCIDCPACBOWSOG-QMMMGPOBSA-N	-1	0	251.242	-0.151	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)CCn1cccn1	ZINC000020259124	171115029	/nfs/dbraw/zinc/11/50/29/171115029.db2.gz	DBHKBNAIWHCVSL-RKDXNWHRSA-N	-1	0	253.258	-0.680	10	0		CBAERM
C[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])n1cccn1	ZINC000020259658	171115378	/nfs/dbraw/zinc/11/53/78/171115378.db2.gz	LPLQDJONCHLSCN-SFYZADRCSA-N	-1	0	268.273	-0.721	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)C2=COCCO2)C1	ZINC000020259860	171115960	/nfs/dbraw/zinc/11/59/60/171115960.db2.gz	ZCKDPGWVQCMEET-YUMQZZPRSA-N	-1	0	257.242	-0.425	10	0		CBAERM
C[C@@H](C(=O)N1CSC[C@@H]1C(=O)[O-])n1cncn1	ZINC000020259760	171116139	/nfs/dbraw/zinc/11/61/39/171116139.db2.gz	BWQZMMKTFOIHED-NKWVEPMBSA-N	-1	0	256.287	-0.175	10	0		CBAERM
NC(=O)[C@@H]1CCCN1S(=O)(=O)CCCC(=O)[O-]	ZINC000020294152	171134204	/nfs/dbraw/zinc/13/42/04/171134204.db2.gz	GBUUKQWGOPUGQQ-ZETCQYMHSA-N	-1	0	264.303	-0.869	10	0		CBAERM
C[C@H](C(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)N1CCCC1	ZINC000020421385	171187055	/nfs/dbraw/zinc/18/70/55/171187055.db2.gz	KRHLKJNAXOPSHB-JGVFFNPUSA-N	-1	0	263.315	-0.115	10	0		CBAERM
COCCNC(=O)[C@@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421582	171187656	/nfs/dbraw/zinc/18/76/56/171187656.db2.gz	FTBWMWKDSUWXJU-SSDOTTSWSA-N	-1	0	267.303	-0.973	10	0		CBAERM
CCCNC(=O)[C@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421527	171187699	/nfs/dbraw/zinc/18/76/99/171187699.db2.gz	ACBRLIWKEVBMHR-ZETCQYMHSA-N	-1	0	251.304	-0.209	10	0		CBAERM
O=C([O-])c1ccc(=O)n(CCN2CCOCC2)c1	ZINC000021814893	171331502	/nfs/dbraw/zinc/33/15/02/171331502.db2.gz	VWVDWGOVKSESPA-UHFFFAOYSA-N	-1	0	252.270	-0.121	10	0		CBAERM
Cc1n[nH]c(C)c1S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000021948736	171338599	/nfs/dbraw/zinc/33/85/99/171338599.db2.gz	CLJWDIYGTGJIJJ-BQBZGAKWSA-N	-1	0	277.302	-0.861	10	0		CBAERM
Cc1ccc(S(=O)(=O)NCC(N)=O)cc1C(=O)[O-]	ZINC000021950385	171339608	/nfs/dbraw/zinc/33/96/08/171339608.db2.gz	RKWKLBNRJATZBL-UHFFFAOYSA-N	-1	0	272.282	-0.543	10	0		CBAERM
COc1ccccc1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000021961050	171342602	/nfs/dbraw/zinc/34/26/02/171342602.db2.gz	UCOHBOWSMOVXMF-MRVPVSSYSA-N	-1	0	266.253	-0.246	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)[O-]	ZINC000021968123	171343832	/nfs/dbraw/zinc/34/38/32/171343832.db2.gz	YOFFMKMJKWPYEN-HZGVNTEJSA-N	-1	0	277.273	-0.062	10	0		CBAERM
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)N1CCNC(=O)C1	ZINC000021967643	171343923	/nfs/dbraw/zinc/34/39/23/171343923.db2.gz	NZYLRPVQBYIUBF-BDAKNGLRSA-N	-1	0	252.270	-0.388	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000021969370	171344450	/nfs/dbraw/zinc/34/44/50/171344450.db2.gz	RLLUBPONRXEVSR-QUBYGPBYSA-N	-1	0	267.237	-0.021	10	0		CBAERM
CNS(=O)(=O)c1cc(C(=O)N[C@H](C)C(=O)[O-])n(C)c1	ZINC000022158231	171363316	/nfs/dbraw/zinc/36/33/16/171363316.db2.gz	GLCRFUMYHMDVAK-ZCFIWIBFSA-N	-1	0	289.313	-0.864	10	0		CBAERM
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)C(=O)[O-])n(C)c1	ZINC000022158227	171363516	/nfs/dbraw/zinc/36/35/16/171363516.db2.gz	GLCRFUMYHMDVAK-LURJTMIESA-N	-1	0	289.313	-0.864	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1c1nnnn1-c1ccccc1	ZINC000022162875	171364862	/nfs/dbraw/zinc/36/48/62/171364862.db2.gz	JRLIBBGQBSSJPT-ZJUUUORDSA-N	-1	0	275.268	-0.314	10	0		CBAERM
CC(C)NC(=O)CNC(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000022170912	171368299	/nfs/dbraw/zinc/36/82/99/171368299.db2.gz	POVHPWGQCGGLFI-SECBINFHSA-N	-1	0	259.306	-0.081	10	0		CBAERM
CC(C)NC(=O)CNC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000022170908	171368395	/nfs/dbraw/zinc/36/83/95/171368395.db2.gz	POVHPWGQCGGLFI-VIFPVBQESA-N	-1	0	259.306	-0.081	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccncc1	ZINC000022173893	171369254	/nfs/dbraw/zinc/36/92/54/171369254.db2.gz	GZUGIZOYKINZND-ZJUUUORDSA-N	-1	0	250.254	-0.330	10	0		CBAERM
C[C@@](NC(=O)NCC(=O)NC1CC1)(C(=O)[O-])C1CC1	ZINC000022178271	171371641	/nfs/dbraw/zinc/37/16/41/171371641.db2.gz	GPCPWGYWPYRHPQ-LBPRGKRZSA-N	-1	0	269.301	-0.183	10	0		CBAERM
Cc1cccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1	ZINC000022177939	171371663	/nfs/dbraw/zinc/37/16/63/171371663.db2.gz	YXTPEKIKVVWOOK-QMMMGPOBSA-N	-1	0	251.242	-0.552	10	0		CBAERM
O=C(CNC(=O)NC1(C(=O)[O-])CCCC1)NC1CC1	ZINC000022210953	171373371	/nfs/dbraw/zinc/37/33/71/171373371.db2.gz	MAIXGJKSPHVJCR-UHFFFAOYSA-N	-1	0	269.301	-0.038	10	0		CBAERM
CC1CCC(NC(=O)NCC(N)=O)(C(=O)[O-])CC1	ZINC000022212506	171374117	/nfs/dbraw/zinc/37/41/17/171374117.db2.gz	OKHJJXLHHCFJER-UHFFFAOYSA-N	-1	0	257.290	-0.196	10	0		CBAERM
C[C@](NC(=O)NCC(N)=O)(C(=O)[O-])c1ccccc1	ZINC000022216174	171375645	/nfs/dbraw/zinc/37/56/45/171375645.db2.gz	CBNRPINPVZQTDQ-GFCCVEGCSA-N	-1	0	265.269	-0.229	10	0		CBAERM
NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)c2cccnc2C1=O	ZINC000033995353	171828857	/nfs/dbraw/zinc/82/88/57/171828857.db2.gz	AAORWVZGJAYJPI-ZETCQYMHSA-N	-1	0	277.236	-0.604	10	0		CBAERM
Cc1ccc(/C=C/C(=O)NCC(=O)NCC(=O)[O-])o1	ZINC000035097353	171975938	/nfs/dbraw/zinc/97/59/38/171975938.db2.gz	ACJMFDNUIHNNJE-SNAWJCMRSA-N	-1	0	266.253	-0.082	10	0		CBAERM
C[C@@H](Nc1ccc(S(N)(=O)=O)cc1C(=O)[O-])C(N)=O	ZINC000035149336	172011683	/nfs/dbraw/zinc/01/16/83/172011683.db2.gz	VPHNYWRQPOBURQ-RXMQYKEDSA-N	-1	0	287.297	-0.682	10	0		CBAERM
CS(=O)(=O)CC[C@@H](C(=O)[O-])N1C(=O)CCCCC1=O	ZINC000035323342	172125417	/nfs/dbraw/zinc/12/54/17/172125417.db2.gz	FFWCDUJFLKTFNQ-QMMMGPOBSA-N	-1	0	291.325	-0.197	10	0		CBAERM
COC(=O)[C@@H](NS(=O)(=O)CCC(=O)[O-])C(C)C	ZINC000035346596	172138290	/nfs/dbraw/zinc/13/82/90/172138290.db2.gz	CKWRILCWEZGHDC-QMMMGPOBSA-N	-1	0	267.303	-0.422	10	0		CBAERM
Cc1nc(C(=O)N2CCNC(=O)C2)ccc1C(=O)[O-]	ZINC000035347889	172140928	/nfs/dbraw/zinc/14/09/28/172140928.db2.gz	HALJIEHWXAAXEO-UHFFFAOYSA-N	-1	0	263.253	-0.340	10	0		CBAERM
NS(=O)(=O)c1ccccc1N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000035353315	172143589	/nfs/dbraw/zinc/14/35/89/172143589.db2.gz	YOWALSXLZMDAHW-IONNQARKSA-N	-1	0	286.309	-0.642	10	0		CBAERM
NC(=O)c1ccsc1NC(=O)CNCC(=O)[O-]	ZINC000035385392	172167761	/nfs/dbraw/zinc/16/77/61/172167761.db2.gz	KAPCGIISMGUSBO-UHFFFAOYSA-N	-1	0	257.271	-0.540	10	0		CBAERM
CC[C@@H](NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)[O-]	ZINC000035409540	172180173	/nfs/dbraw/zinc/18/01/73/172180173.db2.gz	TXUUTEPICJEQPL-SECBINFHSA-N	-1	0	267.285	-0.091	10	0		CBAERM
CCCC[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-]	ZINC000035410133	172181284	/nfs/dbraw/zinc/18/12/84/172181284.db2.gz	JUOUFWSNJNEFPY-VIFPVBQESA-N	-1	0	297.311	-0.693	10	0		CBAERM
O=C([O-])COc1ccc(S(=O)(=O)NCCCO)cc1	ZINC000035600987	172288819	/nfs/dbraw/zinc/28/88/19/172288819.db2.gz	QUOJYVSVSYCYKH-UHFFFAOYSA-N	-1	0	289.309	-0.189	10	0		CBAERM
CC[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000035600624	172289408	/nfs/dbraw/zinc/28/94/08/172289408.db2.gz	OYTKEDUWTQEMMM-SSDOTTSWSA-N	-1	0	276.314	-0.228	10	0		CBAERM
O=C([O-])CCn1cc(S(=O)(=O)N2CCOCC2)cn1	ZINC000035658765	172333621	/nfs/dbraw/zinc/33/36/21/172333621.db2.gz	BRDNGVYHNSTZGJ-UHFFFAOYSA-N	-1	0	289.313	-0.621	10	0		CBAERM
O=C([O-])CCn1cc(S(=O)(=O)N2CCC2)cn1	ZINC000035659045	172334306	/nfs/dbraw/zinc/33/43/06/172334306.db2.gz	HJKNGFSGDUSYPJ-UHFFFAOYSA-N	-1	0	259.287	-0.248	10	0		CBAERM
O=C([O-])CN1CCN(S(=O)(=O)C(F)(F)F)CC1	ZINC000035680394	172351564	/nfs/dbraw/zinc/35/15/64/172351564.db2.gz	UOGZOZSAKVWSNK-UHFFFAOYSA-N	-1	0	276.236	-0.462	10	0		CBAERM
COCCSCC(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000035680874	172352119	/nfs/dbraw/zinc/35/21/19/172352119.db2.gz	WNQJTOUVBRGSRL-UHFFFAOYSA-N	-1	0	290.385	-0.015	10	0		CBAERM
O=C([O-])CCN1CCN(S(=O)(=O)C(F)(F)F)CC1	ZINC000035687065	172354485	/nfs/dbraw/zinc/35/44/85/172354485.db2.gz	ZJKPLVHFCLZPLX-UHFFFAOYSA-N	-1	0	290.263	-0.072	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)c1cnsn1)C(=O)[O-]	ZINC000035687428	172354963	/nfs/dbraw/zinc/35/49/63/172354963.db2.gz	HTIXJQOXGSRWTG-YFKPBYRVSA-N	-1	0	293.326	-0.844	10	0		CBAERM
O=C([O-])CN1CCN(C(=O)c2cnns2)CC1	ZINC000035687595	172355865	/nfs/dbraw/zinc/35/58/65/172355865.db2.gz	AIGXPASFWXJJFB-UHFFFAOYSA-N	-1	0	256.287	-0.620	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cnns2)C1	ZINC000035687572	172356050	/nfs/dbraw/zinc/35/60/50/172356050.db2.gz	BREPOBOAVJNMPM-RITPCOANSA-N	-1	0	257.271	-0.148	10	0		CBAERM
COc1ccc(S(=O)(=O)NCCO)c(CC(=O)[O-])c1	ZINC000036889159	172783395	/nfs/dbraw/zinc/78/33/95/172783395.db2.gz	CPOVUKLUJRSPII-UHFFFAOYSA-N	-1	0	289.309	-0.407	10	0		CBAERM
COC(=O)CNS(=O)(=O)c1ccsc1C(=O)[O-]	ZINC000036949113	172823818	/nfs/dbraw/zinc/82/38/18/172823818.db2.gz	YSAYSTZJHFRLFP-UHFFFAOYSA-N	-1	0	279.295	-0.102	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CNC(=O)C(C)(C)C)C1	ZINC000036980062	172846956	/nfs/dbraw/zinc/84/69/56/172846956.db2.gz	BPQUFHJPVGGQCC-RKDXNWHRSA-N	-1	0	286.328	-0.151	10	0		CBAERM
CN(C)C(=O)CN(C)C(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000037271913	173083529	/nfs/dbraw/zinc/08/35/29/173083529.db2.gz	CCJSAHLYQGQHOJ-SECBINFHSA-N	-1	0	271.317	-0.077	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)N(C)C1CCCCC1)C(=O)[O-]	ZINC000037418438	173195507	/nfs/dbraw/zinc/19/55/07/173195507.db2.gz	RWTJOAYZMYANHP-WCBMZHEXSA-N	-1	0	294.373	-0.081	10	0		CBAERM
CN(CC(=O)[O-])C(=O)Cn1nnc(-c2ccsc2)n1	ZINC000037418818	173196430	/nfs/dbraw/zinc/19/64/30/173196430.db2.gz	APJYWUDSXDKTKZ-UHFFFAOYSA-N	-1	0	281.297	-0.055	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)Cc1cn2ccsc2n1)C(=O)[O-]	ZINC000037432221	173202926	/nfs/dbraw/zinc/20/29/26/173202926.db2.gz	IHKHOTMVOZPLPH-HZGVNTEJSA-N	-1	0	283.309	-0.112	10	0		CBAERM
CSCC[C@@H](NC(N)=O)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000037435495	173207004	/nfs/dbraw/zinc/20/70/04/173207004.db2.gz	JAESRVWPHWMPQT-HTQZYQBOSA-N	-1	0	289.357	-0.148	10	0		CBAERM
NC(=O)C[C@H](NC(=O)CSc1ccncc1)C(=O)[O-]	ZINC000037450309	173216742	/nfs/dbraw/zinc/21/67/42/173216742.db2.gz	LHNFWMDQLQIMQQ-QMMMGPOBSA-N	-1	0	283.309	-0.382	10	0		CBAERM
O=C([O-])[C@@H](CO)NC(=O)CCOCC(F)(F)F	ZINC000037451125	173217266	/nfs/dbraw/zinc/21/72/66/173217266.db2.gz	QDBYIBAFRORERJ-RXMQYKEDSA-N	-1	0	259.180	-0.483	10	0		CBAERM
Cc1nc(CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cs1	ZINC000037452978	173219119	/nfs/dbraw/zinc/21/91/19/173219119.db2.gz	FZCKCACZQRBWTK-QMMMGPOBSA-N	-1	0	285.325	-0.171	10	0		CBAERM
CN(CC(=O)N(CC(=O)[O-])C1CC1)c1ncccn1	ZINC000037588898	173536487	/nfs/dbraw/zinc/53/64/87/173536487.db2.gz	RPPZZCPUQZHBCL-UHFFFAOYSA-N	-1	0	264.285	-0.012	10	0		CBAERM
CC[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000037732031	173652816	/nfs/dbraw/zinc/65/28/16/173652816.db2.gz	PVWUBCMUPWJQMO-SSDOTTSWSA-N	-1	0	289.313	-0.093	10	0		CBAERM
O=C([O-])[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCCC1	ZINC000037791943	173723687	/nfs/dbraw/zinc/72/36/87/173723687.db2.gz	DZHLPOUOPWRNHC-BDAKNGLRSA-N	-1	0	254.286	-0.164	10	0		CBAERM
O=C([O-])CS(=O)(=O)NC[C@@H]1Cc2ccccc2O1	ZINC000038009535	173974958	/nfs/dbraw/zinc/97/49/58/173974958.db2.gz	SWLDZOOIWIFHTD-VIFPVBQESA-N	-1	0	271.294	-0.006	10	0		CBAERM
O=C([O-])CS(=O)(=O)NC[C@H]1Cc2ccccc2O1	ZINC000038009534	173975285	/nfs/dbraw/zinc/97/52/85/173975285.db2.gz	SWLDZOOIWIFHTD-SECBINFHSA-N	-1	0	271.294	-0.006	10	0		CBAERM
CCCN(CC(=O)[O-])c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000038021301	174000244	/nfs/dbraw/zinc/00/02/44/174000244.db2.gz	UQAHLAYRFGQHDU-UHFFFAOYSA-N	-1	0	295.299	-0.739	10	0		CBAERM
C[C@H](NC(N)=O)C(=O)N1CCCC[C@@H]1CC(=O)[O-]	ZINC000038025335	174010042	/nfs/dbraw/zinc/01/00/42/174010042.db2.gz	BINDCFKQDSMLDF-JGVFFNPUSA-N	-1	0	257.290	-0.101	10	0		CBAERM
CC[C@H](C)[C@@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038030073	174021705	/nfs/dbraw/zinc/02/17/05/174021705.db2.gz	ZYUMKQUJJWMZSF-OIBJUYFYSA-N	-1	0	297.315	-0.011	10	0		CBAERM
O=C([O-])CSc1nnnn1C[C@@H]1COCCO1	ZINC000038062813	174074092	/nfs/dbraw/zinc/07/40/92/174074092.db2.gz	ICXBVZKLTZKGTB-ZCFIWIBFSA-N	-1	0	260.275	-0.735	10	0		CBAERM
CN(CCCC(=O)[O-])C(=O)NC[C@H]1COCCO1	ZINC000038063248	174074648	/nfs/dbraw/zinc/07/46/48/174074648.db2.gz	VLIHTDIUIBLFIZ-VIFPVBQESA-N	-1	0	260.290	-0.092	10	0		CBAERM
CN(CCCC(=O)[O-])C(=O)NC[C@@H]1COCCO1	ZINC000038063247	174074895	/nfs/dbraw/zinc/07/48/95/174074895.db2.gz	VLIHTDIUIBLFIZ-SECBINFHSA-N	-1	0	260.290	-0.092	10	0		CBAERM
NC(=O)C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040486829	174289880	/nfs/dbraw/zinc/28/98/80/174289880.db2.gz	HJWHXSSJGKFIBE-QWRGUYRKSA-N	-1	0	291.307	-0.773	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)c1c[nH]c2ncccc21)C(=O)[O-]	ZINC000040503815	174300838	/nfs/dbraw/zinc/30/08/38/174300838.db2.gz	JVAFULVVIUNMOT-IMTBSYHQSA-N	-1	0	299.308	-0.325	10	0		CBAERM
CC1CCN(C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1	ZINC000040523181	174311532	/nfs/dbraw/zinc/31/15/32/174311532.db2.gz	VFXMPFGGFHFSSR-MRVPVSSYSA-N	-1	0	257.290	-0.244	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)N1CCCCC1)C(=O)[O-]	ZINC000040532358	174318178	/nfs/dbraw/zinc/31/81/78/174318178.db2.gz	CDLDEZDTZPGGLL-QMMMGPOBSA-N	-1	0	257.290	-0.099	10	0		CBAERM
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C[C@@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000040591351	174347000	/nfs/dbraw/zinc/34/70/00/174347000.db2.gz	JSTGMGPRNZOGFV-RNFRBKRXSA-N	-1	0	264.303	-0.712	10	0		CBAERM
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CN(C)C(=O)CN(C)C(=O)N(CC(=O)[O-])C1CC1	ZINC000042275950	174673156	/nfs/dbraw/zinc/67/31/56/174673156.db2.gz	DHGYOBBOTRXURV-UHFFFAOYSA-N	-1	0	257.290	-0.325	10	0		CBAERM
C[C@@H](C(=O)[O-])S(=O)(=O)NCCCn1ccnc1	ZINC000042521973	174773145	/nfs/dbraw/zinc/77/31/45/174773145.db2.gz	IUPRQQBMRALWFZ-QMMMGPOBSA-N	-1	0	261.303	-0.334	10	0		CBAERM
CCNC(=O)CN(CC)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000042523309	174774188	/nfs/dbraw/zinc/77/41/88/174774188.db2.gz	OBAGJXWQASHIHC-SSDOTTSWSA-N	-1	0	266.319	-0.753	10	0		CBAERM
CC(C)N(CCCO)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000042526827	174776783	/nfs/dbraw/zinc/77/67/83/174776783.db2.gz	YSIBDVKHULUEJG-MRVPVSSYSA-N	-1	0	275.305	-0.883	10	0		CBAERM
CC(C)N(CCCO)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000042526800	174776991	/nfs/dbraw/zinc/77/69/91/174776991.db2.gz	CETOAGSCZIXRGK-UWVGGRQHSA-N	-1	0	274.317	-0.281	10	0		CBAERM
COC[C@@H](O)CN(C)C(=O)c1ccc(C(=O)[O-])cn1	ZINC000042527524	174777850	/nfs/dbraw/zinc/77/78/50/174777850.db2.gz	FNTOVLOYKSSJIY-VIFPVBQESA-N	-1	0	268.269	-0.141	10	0		CBAERM
CCN(CC(=O)OC)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000042528339	174778701	/nfs/dbraw/zinc/77/87/01/174778701.db2.gz	RPELLIDELCYMAP-SVRRBLITSA-N	-1	0	262.262	-0.975	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000042537089	174784048	/nfs/dbraw/zinc/78/40/48/174784048.db2.gz	WGFPQKVIORTBIF-BQBZGAKWSA-N	-1	0	265.287	-0.573	10	0		CBAERM
CCOC(=O)CN(CC)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000042553087	174791209	/nfs/dbraw/zinc/79/12/09/174791209.db2.gz	DRTLVFKUOMOAJC-CBAPKCEASA-N	-1	0	276.289	-0.585	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)N[C@@H](C)C(=O)NC)C(=O)[O-]	ZINC000042575580	174801863	/nfs/dbraw/zinc/80/18/63/174801863.db2.gz	XHVVGEFKNCTMJZ-GJMOJQLCSA-N	-1	0	259.306	-0.081	10	0		CBAERM
CNC(=O)[C@@H](C)NC(=O)NC1(C(=O)[O-])CCCC1	ZINC000042575603	174801935	/nfs/dbraw/zinc/80/19/35/174801935.db2.gz	RBEGTCMYJCMKQZ-SSDOTTSWSA-N	-1	0	257.290	-0.183	10	0		CBAERM
CC(C)[C@H](NC(N)=O)C(=O)N(C)C[C@H](C)C(=O)[O-]	ZINC000042700162	174845548	/nfs/dbraw/zinc/84/55/48/174845548.db2.gz	VQTWCQXDNXZYKY-YUMQZZPRSA-N	-1	0	259.306	-0.142	10	0		CBAERM
C[C@H](CN(C)C(=O)N(C)CC(=O)NC1CC1)C(=O)[O-]	ZINC000042710574	174852114	/nfs/dbraw/zinc/85/21/14/174852114.db2.gz	SNOUHNKZFKQFJT-MRVPVSSYSA-N	-1	0	271.317	-0.031	10	0		CBAERM
CCN1C[C@@H](C(=O)N[C@@]2(C(=O)[O-])CCSC2)CC1=O	ZINC000043510048	175060117	/nfs/dbraw/zinc/06/01/17/175060117.db2.gz	NULHLSPMLXQHRT-UFBFGSQYSA-N	-1	0	286.353	-0.069	10	0		CBAERM
CCOC[C@@H](C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000044681798	175229228	/nfs/dbraw/zinc/22/92/28/175229228.db2.gz	UJBLNDPJEAWKOH-RQJHMYQMSA-N	-1	0	261.278	-0.961	10	0		CBAERM
Nc1ccc(S(=O)(=O)NCc2nnn[n-]2)cc1	ZINC000044887469	175271761	/nfs/dbraw/zinc/27/17/61/175271761.db2.gz	PYWNOQBNKXUJGM-UHFFFAOYSA-N	-1	0	254.275	-0.740	10	0		CBAERM
O=C([O-])Cn1nc2ccnc(NCC3CC3)n2c1=O	ZINC000057346378	175592983	/nfs/dbraw/zinc/59/29/83/175592983.db2.gz	UQXMSQMLSJQWIZ-UHFFFAOYSA-N	-1	0	263.257	-0.203	10	0		CBAERM
CCO[C@H](Cn1cnc2c(cnn2C)c1=O)C(=O)[O-]	ZINC000071204905	176079280	/nfs/dbraw/zinc/07/92/80/176079280.db2.gz	GFVIIKNAEINZCV-MRVPVSSYSA-N	-1	0	266.257	-0.380	10	0		CBAERM
Cn1nccc1Cn1c(=O)[nH]nc1SCC(=O)[O-]	ZINC000071335390	176126817	/nfs/dbraw/zinc/12/68/17/176126817.db2.gz	OVKROXNHHFEDRV-UHFFFAOYSA-N	-1	0	269.286	-0.470	10	0		CBAERM
COC(=O)C[C@H](NC(=O)NCC(F)(F)F)C(=O)[O-]	ZINC000071337708	176128592	/nfs/dbraw/zinc/12/85/92/176128592.db2.gz	MPLAPPGKPXPIQA-BYPYZUCNSA-N	-1	0	272.179	-0.136	10	0		CBAERM
Cc1ccccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077286098	177248697	/nfs/dbraw/zinc/24/86/97/177248697.db2.gz	UPSZSICMSBXXRN-XPORZQOISA-N	-1	0	284.264	-0.734	10	0	in-vitro	CBAERM
COCCN(CCOC)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000048895693	544420508	/nfs/dbraw/zinc/42/05/08/544420508.db2.gz	VSALHCUAGCLCOO-DTWKUNHWSA-N	-1	0	278.305	-0.875	10	0		CBAERM
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CNC(=O)[C@H]1CCCN1C(=O)NC[C@H](C)C(=O)[O-]	ZINC000054336738	544421677	/nfs/dbraw/zinc/42/16/77/544421677.db2.gz	RDNKGYXXFLCDBH-JGVFFNPUSA-N	-1	0	257.290	-0.373	10	0		CBAERM
CN(CCC(=O)[O-])S(=O)(=O)NC[C@H]1CCCC[C@@H]1O	ZINC000088773199	544434881	/nfs/dbraw/zinc/43/48/81/544434881.db2.gz	BTQPIEQJFAQMIT-ZJUUUORDSA-N	-1	0	294.373	-0.222	10	0		CBAERM
CN(C1CCCCC1)S(=O)(=O)NC[C@@H](O)C(=O)[O-]	ZINC000090262851	544437908	/nfs/dbraw/zinc/43/79/08/544437908.db2.gz	RSDSRNBYVOTOIG-SECBINFHSA-N	-1	0	280.346	-0.469	10	0		CBAERM
C[C@H](NC(=O)NCCOCC(=O)[O-])[C@@H]1CCCO1	ZINC000093229440	544442309	/nfs/dbraw/zinc/44/23/09/544442309.db2.gz	CLEFUPVXQOSAST-IUCAKERBSA-N	-1	0	260.290	-0.046	10	0		CBAERM
Cn1cnc(CNC(=O)N2CCC[C@]2(C)C(=O)[O-])n1	ZINC000227483133	544494145	/nfs/dbraw/zinc/49/41/45/544494145.db2.gz	POBGOTCGJUDHLT-LLVKDONJSA-N	-1	0	267.289	-0.036	10	0		CBAERM
CN(CC(=O)[O-])C(=O)NC[C@@H]1CCCS1(=O)=O	ZINC000156782742	544472186	/nfs/dbraw/zinc/47/21/86/544472186.db2.gz	TYZKWAOMMZCVGS-ZETCQYMHSA-N	-1	0	264.303	-0.710	10	0		CBAERM
CC(C)(C)[C@H](C(=O)[O-])C(=O)N1CCO[C@H](CO)C1	ZINC000164119247	544477200	/nfs/dbraw/zinc/47/72/00/544477200.db2.gz	IDTWJBGZWRWDBO-IUCAKERBSA-N	-1	0	259.302	-0.047	10	0		CBAERM
CC(C)(C)[C@@H](C(=O)[O-])C(=O)N1CCO[C@@H](CO)C1	ZINC000164119583	544478114	/nfs/dbraw/zinc/47/81/14/544478114.db2.gz	IDTWJBGZWRWDBO-RKDXNWHRSA-N	-1	0	259.302	-0.047	10	0		CBAERM
O=C([O-])[C@H]1CCCN(S(=O)(=O)N[C@H]2CCCOC2)C1	ZINC000251102340	544514376	/nfs/dbraw/zinc/51/43/76/544514376.db2.gz	KBHFPUJDGMAWBY-UWVGGRQHSA-N	-1	0	292.357	-0.204	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)CCCCF)C(=O)[O-]	ZINC000309686714	544528102	/nfs/dbraw/zinc/52/81/02/544528102.db2.gz	OHPTXPAFTCZEDJ-RNFRBKRXSA-N	-1	0	257.283	-0.511	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)CCC1CC1)C(=O)[O-]	ZINC000309226777	544528611	/nfs/dbraw/zinc/52/86/11/544528611.db2.gz	CBLBCNOXRRCKRC-HTRCEHHLSA-N	-1	0	251.304	-0.460	10	0		CBAERM
COCC[C@@H](NC(=O)CS(=O)(=O)C(C)(C)C)C(=O)[O-]	ZINC000262292591	292632374	/nfs/dbraw/zinc/63/23/74/292632374.db2.gz	LQAPBYHJKXKIIA-MRVPVSSYSA-N	-1	0	295.357	-0.194	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)CC(C)(C)C)C(=O)[O-]	ZINC000070711944	419464591	/nfs/dbraw/zinc/46/45/91/419464591.db2.gz	YSNXOPUXGFEGHO-RNFRBKRXSA-N	-1	0	253.320	-0.214	10	0		CBAERM
CC(=O)NC1CN(S(=O)(=O)c2ccccc2[O-])C1	ZINC000388199842	544576508	/nfs/dbraw/zinc/57/65/08/544576508.db2.gz	RVKWOIBUPDBVIO-UHFFFAOYSA-N	-1	0	270.310	-0.099	10	0		CBAERM
Cn1cc(CNC(=O)N2CCC[C@@H](C(=O)[O-])C2)nn1	ZINC000389816273	544577532	/nfs/dbraw/zinc/57/75/32/544577532.db2.gz	QNMZUCYSJYDJCZ-MRVPVSSYSA-N	-1	0	267.289	-0.179	10	0		CBAERM
CC(C)(C(=O)[O-])n1cc(NC(=O)[C@H]2CNC(=O)C2)cn1	ZINC000663127551	419824551	/nfs/dbraw/zinc/82/45/51/419824551.db2.gz	NTMLLCMSPOEKPE-SSDOTTSWSA-N	-1	0	280.284	-0.223	10	0		CBAERM
O=C([O-])[C@@H](CNC(=O)N1CCOC[C@@H](O)C1)C1CCC1	ZINC000665318461	419940478	/nfs/dbraw/zinc/94/04/78/419940478.db2.gz	XQSJQMATTNEFBJ-QWRGUYRKSA-N	-1	0	286.328	-0.110	10	0		CBAERM
CNC(=O)c1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)[O-])cc1	ZINC000384580285	420200053	/nfs/dbraw/zinc/20/00/53/420200053.db2.gz	VTXNPYOAUMHJHI-SNVBAGLBSA-N	-1	0	298.320	-0.106	10	0		CBAERM
Nc1n[nH]c(S[C@@H]2CCCCN(CC(=O)[O-])C2=O)n1	ZINC000656473388	420311700	/nfs/dbraw/zinc/31/17/00/420311700.db2.gz	MKXXGBPZOSYRFO-ZCFIWIBFSA-N	-1	0	285.329	-0.055	10	0		CBAERM
CN1C[C@H](CNC(=O)N2CC[C@H](C(=O)[O-])C2)CC1=O	ZINC000659414983	420419129	/nfs/dbraw/zinc/41/91/29/420419129.db2.gz	XCEOIHPLCAPIFF-IUCAKERBSA-N	-1	0	269.301	-0.419	10	0		CBAERM
CC(C)N1CC[C@H](NC(=O)N(C)CC(=O)[O-])C1=O	ZINC000679562426	545029559	/nfs/dbraw/zinc/02/95/59/545029559.db2.gz	NXSFHIXGNUJBFK-QMMMGPOBSA-N	-1	0	257.290	-0.278	10	0		CBAERM
CCO[C@H](Cn1cc(S(C)(=O)=O)cn1)C(=O)[O-]	ZINC000725250521	545083017	/nfs/dbraw/zinc/08/30/17/545083017.db2.gz	HRYBVQFXNXGLPQ-MRVPVSSYSA-N	-1	0	262.287	-0.224	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2cc(C(=O)[O-])ncn2)c1	ZINC000725250442	545083034	/nfs/dbraw/zinc/08/30/34/545083034.db2.gz	FWJIQYZNPZAHNO-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
O=C([O-])COCC(=O)N1CCOC[C@H]1C[C@H]1CCOC1	ZINC000725263714	545083651	/nfs/dbraw/zinc/08/36/51/545083651.db2.gz	CLWOEEAFZSUTKT-GHMZBOCLSA-N	-1	0	287.312	-0.258	10	0		CBAERM
CCOC(=O)CC(=O)N1CCC[C@@H]1c1nnn[n-]1	ZINC000725263343	545083699	/nfs/dbraw/zinc/08/36/99/545083699.db2.gz	OHAHIVRBHRIUFZ-SSDOTTSWSA-N	-1	0	253.262	-0.184	10	0		CBAERM
O=C([O-])CCC(=O)N[C@@H]1C[C@H](O)C12CCOCC2	ZINC000725264582	545083723	/nfs/dbraw/zinc/08/37/23/545083723.db2.gz	XKCBVPVXEXVRKR-BDAKNGLRSA-N	-1	0	257.286	-0.103	10	0		CBAERM
CC(C)(CCNC(=O)[C@@H]1CC[C@H](C(N)=O)O1)C(=O)[O-]	ZINC000263056004	278606922	/nfs/dbraw/zinc/60/69/22/278606922.db2.gz	LTZGHFDEOHBNDP-SFYZADRCSA-N	-1	0	272.301	-0.364	10	0		CBAERM
CCC(=O)N1CCCC[C@@H]1C(=O)NC[C@@H](OC)C(=O)[O-]	ZINC000263079005	281874689	/nfs/dbraw/zinc/87/46/89/281874689.db2.gz	KTBWTCQMHVLOBL-NXEZZACHSA-N	-1	0	286.328	-0.007	10	0		CBAERM
CCC(=O)N1CCCC[C@H]1C(=O)NC[C@H](OC)C(=O)[O-]	ZINC000263079007	281891345	/nfs/dbraw/zinc/89/13/45/281891345.db2.gz	KTBWTCQMHVLOBL-UWVGGRQHSA-N	-1	0	286.328	-0.007	10	0		CBAERM
CN1CC[C@H](C(=O)NC2(C(=O)[O-])CCC2)CC1=O	ZINC000181876683	290192649	/nfs/dbraw/zinc/19/26/49/290192649.db2.gz	FGMQBUJYVLBYQN-QMMMGPOBSA-N	-1	0	254.286	-0.022	10	0		CBAERM
COCc1cc(C(=O)NC[C@H](OC)C(=O)[O-])no1	ZINC000227265109	293298554	/nfs/dbraw/zinc/29/85/54/293298554.db2.gz	ZXHIBXCEFUSYKZ-QMMMGPOBSA-N	-1	0	258.230	-0.350	10	0		CBAERM
C[C@H]1CN(C(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)CCS1(=O)=O	ZINC000263553374	300170825	/nfs/dbraw/zinc/17/08/25/300170825.db2.gz	MNWJNPLEEUJONT-XHNCKOQMSA-N	-1	0	289.353	-0.011	10	0		CBAERM
C[C@H](CS(C)(=O)=O)N(C)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	ZINC000262042619	298848645	/nfs/dbraw/zinc/84/86/45/298848645.db2.gz	HSWCRUFEUZWCHC-HRDYMLBCSA-N	-1	0	277.342	-0.011	10	0		CBAERM
[NH3+][C@@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000032839147	303447571	/nfs/dbraw/zinc/44/75/71/303447571.db2.gz	KDGAYJIGGCDHPH-VHSXEESVSA-N	-1	0	280.280	-0.400	10	0	endogenous,in-man	CBAERM
[NH3+][C@H](CCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000015261557	326822137	/nfs/dbraw/zinc/82/21/37/326822137.db2.gz	XHHOHZPNYFQJKL-GHMZBOCLSA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
CCc1nc(S(=O)(=O)N(C)C)cn1CC(=O)[O-]	ZINC000536958520	330383748	/nfs/dbraw/zinc/38/37/48/330383748.db2.gz	GPPOAWHXLVKBCV-UHFFFAOYSA-N	-1	0	261.303	-0.220	10	0		CBAERM
CC(C)(NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050603908	519307201	/nfs/dbraw/zinc/30/72/01/519307201.db2.gz	WLTNQNNYLSQVMZ-ZETCQYMHSA-N	-1	0	278.330	-0.417	10	0		CBAERM
CCO[C@@H](CN(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000062752820	520307951	/nfs/dbraw/zinc/30/79/51/520307951.db2.gz	YRVVVXHOWNWFEO-BDAKNGLRSA-N	-1	0	265.331	-0.405	10	0		CBAERM
CC(C)NC(=O)Cn1c(=O)[nH]nc1SCC(=O)[O-]	ZINC000061591770	519709745	/nfs/dbraw/zinc/70/97/45/519709745.db2.gz	PEJOVVOFZMFOOJ-UHFFFAOYSA-N	-1	0	274.302	-0.727	10	0		CBAERM
CCOC(=O)CCC(=O)N(CCOC)CC(=O)[O-]	ZINC000049606710	520617069	/nfs/dbraw/zinc/61/70/69/520617069.db2.gz	AXJMWUPYWJQMCM-UHFFFAOYSA-N	-1	0	261.274	-0.111	10	0		CBAERM
CCOC(=O)CN(C)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000049607926	520738745	/nfs/dbraw/zinc/73/87/45/520738745.db2.gz	SYHXASXYRVZAIP-XPUUQOCRSA-N	-1	0	262.262	-0.975	10	0		CBAERM
CCOC(=O)CN(C)C(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000049607881	520738928	/nfs/dbraw/zinc/73/89/28/520738928.db2.gz	SELYPWBBSFTJIS-ZETCQYMHSA-N	-1	0	262.262	-0.974	10	0		CBAERM
CCOC(=O)NC(=O)CN(CCOC)CC(=O)[O-]	ZINC000049607234	520972410	/nfs/dbraw/zinc/97/24/10/520972410.db2.gz	WVBUDGGNWWIDQE-UHFFFAOYSA-N	-1	0	262.262	-0.708	10	0		CBAERM
CCOC(=O)[C@@H](C)NC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000049375983	521015843	/nfs/dbraw/zinc/01/58/43/521015843.db2.gz	JUXDDYLTKHMFMY-FSDSQADBSA-N	-1	0	262.262	-0.929	10	0		CBAERM
CCOC(=O)[C@@H](C)NC(=O)N[C@H](CCO)C(=O)[O-]	ZINC000049375857	521016934	/nfs/dbraw/zinc/01/69/34/521016934.db2.gz	UUNWUBSACIFCPD-RNFRBKRXSA-N	-1	0	262.262	-0.927	10	0		CBAERM
CCOC(=O)[C@H](C)NC(=O)NC(=O)/C=C/C(=O)[O-]	ZINC000049375692	521202285	/nfs/dbraw/zinc/20/22/85/521202285.db2.gz	KTRWENMNDUUAHY-OVCGOVNKSA-N	-1	0	258.230	-0.595	10	0		CBAERM
CCOC(=O)[C@H](C)NC(=O)N[C@H](CCOC)C(=O)[O-]	ZINC000052787706	521202960	/nfs/dbraw/zinc/20/29/60/521202960.db2.gz	KDCVSZQFMNXMLL-JGVFFNPUSA-N	-1	0	276.289	-0.273	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N([C@@H](C)C(=O)[O-])C1CC1	ZINC000262073775	521654054	/nfs/dbraw/zinc/65/40/54/521654054.db2.gz	DGXCNRDNHKRHCR-QMMMGPOBSA-N	-1	0	292.357	-0.268	10	0		CBAERM
CCNC(=O)[C@H](C)NC(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000049228073	521745127	/nfs/dbraw/zinc/74/51/27/521745127.db2.gz	MJWMHDOSDQLHCI-BQBZGAKWSA-N	-1	0	275.330	-0.320	10	0		CBAERM
COCC[C@@H](NC(=O)N1CCC[C@@H]1C(N)=O)C(=O)[O-]	ZINC000052787056	521840703	/nfs/dbraw/zinc/84/07/03/521840703.db2.gz	AGAOBCWUQKYEJW-HTQZYQBOSA-N	-1	0	273.289	-0.865	10	0		CBAERM
COCC[C@@H](NC(=O)NC(C)(C)C(N)=O)C(=O)[O-]	ZINC000052788160	521842277	/nfs/dbraw/zinc/84/22/77/521842277.db2.gz	ZQPAALCCOQDQDO-ZCFIWIBFSA-N	-1	0	261.278	-0.961	10	0		CBAERM
COCC[C@@H](NC(=O)NC1CCOCC1)C(=O)[O-]	ZINC000052787314	521842561	/nfs/dbraw/zinc/84/25/61/521842561.db2.gz	JVLFQXWLONFCLD-SECBINFHSA-N	-1	0	260.290	-0.046	10	0		CBAERM
COCC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000052784902	521965752	/nfs/dbraw/zinc/96/57/52/521965752.db2.gz	WMALMVGWTGJMNK-SFYZADRCSA-N	-1	0	279.314	-0.973	10	0		CBAERM
COC[C@@H](C)NC(=O)CN1C[C@H](C(=O)[O-])CCC1=O	ZINC000050920210	522227839	/nfs/dbraw/zinc/22/78/39/522227839.db2.gz	SXAFHYYCLPTFOL-RKDXNWHRSA-N	-1	0	272.301	-0.539	10	0		CBAERM
COC[C@@H](C)NC(=O)CN1C[C@@H](C(=O)[O-])CCC1=O	ZINC000050920214	522228511	/nfs/dbraw/zinc/22/85/11/522228511.db2.gz	SXAFHYYCLPTFOL-BDAKNGLRSA-N	-1	0	272.301	-0.539	10	0		CBAERM
COC[C@H](C)NC(=O)CS(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000049291154	522605096	/nfs/dbraw/zinc/60/50/96/522605096.db2.gz	GWBGDRWIMPNTIG-NKWVEPMBSA-N	-1	0	267.303	-0.975	10	0		CBAERM
COCC(=O)NC1CCN(C(=O)CC(=O)[O-])CC1	ZINC000050917207	522755287	/nfs/dbraw/zinc/75/52/87/522755287.db2.gz	YQLASPSYCVPPQD-UHFFFAOYSA-N	-1	0	258.274	-0.785	10	0		CBAERM
COC(=O)CS(=O)(=O)N1CCC[C@@](C)(C(=O)[O-])C1	ZINC000062873302	523234277	/nfs/dbraw/zinc/23/42/77/523234277.db2.gz	KIPKLNCFYOABCP-SNVBAGLBSA-N	-1	0	279.314	-0.324	10	0		CBAERM
COC(=O)[C@@H](C)S(=O)(=O)[N-]c1ccncc1N	ZINC000062726000	523555224	/nfs/dbraw/zinc/55/52/24/523555224.db2.gz	FMAQNMRYRTYWKV-ZCFIWIBFSA-N	-1	0	259.287	-0.033	10	0		CBAERM
COCCN(CC(=O)[O-])c1ccnc(C(N)=O)c1	ZINC000049607079	523666624	/nfs/dbraw/zinc/66/66/24/523666624.db2.gz	ZMOJFTRSZRRUCY-UHFFFAOYSA-N	-1	0	253.258	-0.282	10	0		CBAERM
CCc1c(C(=O)[O-])nnn1[C@@H](C)C(=O)NC(N)=O	ZINC000050214371	523706838	/nfs/dbraw/zinc/70/68/38/523706838.db2.gz	SHCXEDBVDDZJKN-BYPYZUCNSA-N	-1	0	255.234	-0.705	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(c2nccnc2C(N)=O)C1	ZINC000054398791	523747884	/nfs/dbraw/zinc/74/78/84/523747884.db2.gz	RRQPRAGXOZEWQM-RQJHMYQMSA-N	-1	0	266.257	-0.746	10	0		CBAERM
CO[C@H](C(=O)N[C@H](CO)C(=O)[O-])c1ccccc1	ZINC000050437156	523831987	/nfs/dbraw/zinc/83/19/87/523831987.db2.gz	FJUNGLXBDKYGPM-ZJUUUORDSA-N	-1	0	253.254	-0.064	10	0		CBAERM
CN(C(=O)N1CCN(CCO)CC1)C(C)(C)C(=O)[O-]	ZINC000061174129	523862191	/nfs/dbraw/zinc/86/21/91/523862191.db2.gz	CZNTUIYNDNCFKO-UHFFFAOYSA-N	-1	0	273.333	-0.489	10	0		CBAERM
CN1C[C@H](C(=O)Nc2nccnc2C(=O)[O-])CC1=O	ZINC000063215651	524021037	/nfs/dbraw/zinc/02/10/37/524021037.db2.gz	LSWKARINEDTXEL-ZCFIWIBFSA-N	-1	0	264.241	-0.408	10	0		CBAERM
C[C@@H](C(=O)[O-])N(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1	ZINC000054068606	524292979	/nfs/dbraw/zinc/29/29/79/524292979.db2.gz	MDIBRZHANLAHCR-YUMQZZPRSA-N	-1	0	278.330	-0.464	10	0		CBAERM
C[C@@H](C(=O)[O-])S(=O)(=O)CC(=O)NC1CCOCC1	ZINC000062768964	524297918	/nfs/dbraw/zinc/29/79/18/524297918.db2.gz	HDAZEYWCODMSEG-ZETCQYMHSA-N	-1	0	279.314	-0.831	10	0		CBAERM
C[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	ZINC000050351105	524395918	/nfs/dbraw/zinc/39/59/18/524395918.db2.gz	HZNCPROQVSRRCM-ZETCQYMHSA-N	-1	0	299.370	-0.654	10	0		CBAERM
C[C@H](Cn1ccnc1)NC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000049239051	524786389	/nfs/dbraw/zinc/78/63/89/524786389.db2.gz	XNELQKYFFFPVGQ-SFYZADRCSA-N	-1	0	256.262	-0.984	10	0		CBAERM
C[C@H](NC(=O)N(C)C(C)(C)C(=O)[O-])C(=O)N(C)C	ZINC000061175404	524997426	/nfs/dbraw/zinc/99/74/26/524997426.db2.gz	SOQGFBHBHIHJOD-ZETCQYMHSA-N	-1	0	259.306	-0.032	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NC[C@H]1CCOC1	ZINC000061148095	526288906	/nfs/dbraw/zinc/28/89/06/526288906.db2.gz	PBPUSGPRKAPUOC-HLTSFMKQSA-N	-1	0	258.274	-0.748	10	0		CBAERM
O=C([O-])[C@H](NC(=O)NCC(=O)NC1CC1)C1CC1	ZINC000054524762	526309624	/nfs/dbraw/zinc/30/96/24/526309624.db2.gz	HBALIEKHDIBGHY-SECBINFHSA-N	-1	0	255.274	-0.573	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)NC[C@@H]1CCOC1	ZINC000061147753	526334524	/nfs/dbraw/zinc/33/45/24/526334524.db2.gz	PBPUSGPRKAPUOC-DJLDLDEBSA-N	-1	0	258.274	-0.748	10	0		CBAERM
O=C([O-])c1ccc(S(=O)(=O)N2CC[C@@H](O)C2)o1	ZINC000061710218	526382292	/nfs/dbraw/zinc/38/22/92/526382292.db2.gz	MVYVMGMWTAVRRZ-ZCFIWIBFSA-N	-1	0	261.255	-0.267	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)[C@H]1CCCOC1)C(=O)[O-]	ZINC000054768406	526874845	/nfs/dbraw/zinc/87/48/45/526874845.db2.gz	JEYVAWTTYAUUPN-JGVFFNPUSA-N	-1	0	258.274	-0.752	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)[C@H]1CCCOC1)C(=O)[O-]	ZINC000054768404	526876549	/nfs/dbraw/zinc/87/65/49/526876549.db2.gz	JEYVAWTTYAUUPN-YUMQZZPRSA-N	-1	0	258.274	-0.752	10	0		CBAERM
NC(=O)CN(CC(N)=O)Cc1cccc(C(=O)[O-])c1	ZINC000061807816	526880245	/nfs/dbraw/zinc/88/02/45/526880245.db2.gz	AUERYJNPPRHAEY-UHFFFAOYSA-N	-1	0	265.269	-0.843	10	0		CBAERM
NC(=O)CN(CC(N)=O)Cc1ccc(C(=O)[O-])cc1	ZINC000061807821	526880709	/nfs/dbraw/zinc/88/07/09/526880709.db2.gz	ZNIGYOITJQXUPI-UHFFFAOYSA-N	-1	0	265.269	-0.843	10	0		CBAERM
Cn1cc([N-]S(=O)(=O)c2cnc(N)nc2)cn1	ZINC000050655711	527276030	/nfs/dbraw/zinc/27/60/30/527276030.db2.gz	PCYHJSFPIMWZNN-UHFFFAOYSA-N	-1	0	254.275	-0.407	10	0		CBAERM
Nc1nc(CC(=O)N2CCO[C@@H](C(=O)[O-])C2)cs1	ZINC000055273193	527548345	/nfs/dbraw/zinc/54/83/45/527548345.db2.gz	VIOUSMBZTKEODG-SSDOTTSWSA-N	-1	0	271.298	-0.420	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCC(=O)N(C)C)C1	ZINC000262201313	536760147	/nfs/dbraw/zinc/76/01/47/536760147.db2.gz	WADZZVWJZRNRRG-ZJUUUORDSA-N	-1	0	286.328	-0.055	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)Cc2ccon2)C1	ZINC000262136764	536762686	/nfs/dbraw/zinc/76/26/86/536762686.db2.gz	LJIOUEQSQSGUQC-BDAKNGLRSA-N	-1	0	254.242	-0.082	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)COCc2nc(C)no2)C1	ZINC000262119404	536818514	/nfs/dbraw/zinc/81/85/14/536818514.db2.gz	IFTMCGFIUIEPIY-DTWKUNHWSA-N	-1	0	299.283	-0.405	10	0		CBAERM
COc1ncccc1C(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000167241935	537153899	/nfs/dbraw/zinc/15/38/99/537153899.db2.gz	QAANBCICJOKFJX-UHFFFAOYSA-N	-1	0	291.267	-0.304	10	0		CBAERM
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000033967180	571747509	/nfs/dbraw/zinc/74/75/09/571747509.db2.gz	SNFUTDLOCQQRQD-ZKWXMUAHSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
O=C([O-])[C@@H](Cc1ccc(O)cc1)N1C(=O)CNC1=O	ZINC000071754207	574416604	/nfs/dbraw/zinc/41/66/04/574416604.db2.gz	PRHSYZBLRKEPLH-SECBINFHSA-N	-1	0	264.237	-0.060	10	0	endogenous,in-vitro	CBAERM
N[C@@]1(c2noc(CCC(=O)[O-])n2)CN2CCC1CC2	ZINC000757181410	582305182	/nfs/dbraw/zinc/30/51/82/582305182.db2.gz	BQBYKPUNIBRDHU-LBPRGKRZSA-N	-1	0	266.301	-0.034	10	0		CBAERM
CCn1[n-]nnc1=NC(=O)N[C@H](C)[C@@H]1CCCO1	ZINC000888343369	584493748	/nfs/dbraw/zinc/49/37/48/584493748.db2.gz	GJOBOUVFPGPEJY-SFYZADRCSA-N	-1	0	254.294	-0.196	10	0		CBAERM
CCC[C@@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604145	656021416	/nfs/dbraw/zinc/02/14/16/656021416.db2.gz	ZQQVLMONWOGFMO-DTWKUNHWSA-N	-1	0	292.357	-0.026	10	0		CBAERM
COCC[C@H](NC(=O)c1nc2nccc(C)n2n1)C(=O)[O-]	ZINC000052784772	656024825	/nfs/dbraw/zinc/02/48/25/656024825.db2.gz	ZBGYZOAYFLHVHU-QMMMGPOBSA-N	-1	0	293.283	-0.348	10	0		CBAERM
Cc1nn2c([n-]1)nc(CN1CCOC[C@H](O)C1)cc2=O	ZINC000077378538	656046093	/nfs/dbraw/zinc/04/60/93/656046093.db2.gz	UBFZVQLKTQIETK-SNVBAGLBSA-N	-1	0	279.300	-0.669	10	0		CBAERM
COCCS(=O)(=O)[N-]C(=O)c1c[nH]c(C#N)c1	ZINC000181716486	656091794	/nfs/dbraw/zinc/09/17/94/656091794.db2.gz	DZTMWACYDFKSJD-UHFFFAOYSA-N	-1	0	257.271	-0.408	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](C(=O)NC[C@@H]2CCC[C@H]2O)O1	ZINC000230117932	656111658	/nfs/dbraw/zinc/11/16/58/656111658.db2.gz	BSARMVOHAGWTPO-QCLAVDOMSA-N	-1	0	257.286	-0.104	10	0		CBAERM
CN(CCC(=O)[O-])S(=O)(=O)[C@@H]1CCCOC1	ZINC000261592749	656125479	/nfs/dbraw/zinc/12/54/79/656125479.db2.gz	WDNACEHWWDYUQV-MRVPVSSYSA-N	-1	0	251.304	-0.098	10	0		CBAERM
O=C([O-])CNc1cc(N2CCC[C@@H]2CO)ncn1	ZINC000262108704	656128376	/nfs/dbraw/zinc/12/83/76/656128376.db2.gz	KDLRNZWURUWAKQ-MRVPVSSYSA-N	-1	0	252.274	-0.066	10	0		CBAERM
CCC[C@H](NC(=O)CCC(=O)N1CCOCC1)C(=O)[O-]	ZINC000262233540	656130270	/nfs/dbraw/zinc/13/02/70/656130270.db2.gz	AQVWQWJKJFYILP-JTQLQIEISA-N	-1	0	286.328	-0.005	10	0		CBAERM
CCC[C@@H](NC(=O)c1nccnc1C(N)=O)C(=O)[O-]	ZINC000262418187	656132536	/nfs/dbraw/zinc/13/25/36/656132536.db2.gz	ZSDPCCZTMHBDIZ-ZCFIWIBFSA-N	-1	0	266.257	-0.441	10	0		CBAERM
CCC[C@H](NC(=O)CN(C)C(=O)COC)C(=O)[O-]	ZINC000263443616	656134677	/nfs/dbraw/zinc/13/46/77/656134677.db2.gz	QGBFVINRNKPNAI-QMMMGPOBSA-N	-1	0	260.290	-0.539	10	0		CBAERM
C[C@]1(C(=O)[O-])CCCN1C(=O)CN1CCCS1(=O)=O	ZINC000263432656	656134839	/nfs/dbraw/zinc/13/48/39/656134839.db2.gz	KYCKATJGMLVAMZ-LLVKDONJSA-N	-1	0	290.341	-0.512	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[C@H]2CC[C@@H](C1)S2(=O)=O	ZINC000708888812	656195335	/nfs/dbraw/zinc/19/53/35/656195335.db2.gz	LITWWVWPSHRDPM-UTINFBMNSA-N	-1	0	287.337	-0.115	10	0		CBAERM
COCC1CC(NC(=O)N2CCO[C@@H](C(=O)[O-])C2)C1	ZINC000713935306	656213779	/nfs/dbraw/zinc/21/37/79/656213779.db2.gz	YPBYFKZKFMMCCL-UDNWOFFPSA-N	-1	0	272.301	-0.094	10	0		CBAERM
COCC1CC(NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])C1	ZINC000713945834	656213863	/nfs/dbraw/zinc/21/38/63/656213863.db2.gz	MLDJYNUDPXRMML-RTBKNWGFSA-N	-1	0	292.357	-0.205	10	0		CBAERM
CN1CCN(S(=O)(=O)[C@@H]2CCC[C@H]2C(=O)[O-])CC1	ZINC000234336898	804060305	/nfs/dbraw/zinc/06/03/05/804060305.db2.gz	FVEHQPRFUFOTGP-NXEZZACHSA-N	-1	0	276.358	-0.183	10	0		CBAERM
O=C([O-])[C@@H]1CCC[C@@H]1S(=O)(=O)N1CCOCC1	ZINC000300024776	804060790	/nfs/dbraw/zinc/06/07/90/804060790.db2.gz	GLYVMWCLGOLCJH-BDAKNGLRSA-N	-1	0	263.315	-0.098	10	0		CBAERM
COC(=O)[C@H](C)NS(=O)(=O)[N-]C(=O)OC(C)(C)C	ZINC000095586161	185012595	/nfs/dbraw/zinc/01/25/95/185012595.db2.gz	GNCCTDKUYQRHGJ-LURJTMIESA-N	-1	0	282.318	-0.093	10	0		CBAERM
CCOC(=O)CN(C)S(=O)(=O)[N-]CC(F)(F)F	ZINC000127682453	187325317	/nfs/dbraw/zinc/32/53/17/187325317.db2.gz	LGNQIVCJKNMZAR-UHFFFAOYSA-N	-1	0	278.252	-0.122	10	0		CBAERM
Nc1cc(C(=O)[O-])cnc1N[C@H]1CCS(=O)(=O)C1	ZINC000082576428	178117060	/nfs/dbraw/zinc/11/70/60/178117060.db2.gz	SAXOJWKKDLEKSJ-ZETCQYMHSA-N	-1	0	271.298	-0.039	10	0		CBAERM
COc1ccc(C(=O)N[C@@H](CO)C(=O)[O-])c(N)c1	ZINC000082697929	178197596	/nfs/dbraw/zinc/19/75/96/178197596.db2.gz	VWMUDVCRCUCGDN-VIFPVBQESA-N	-1	0	254.242	-0.547	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1cccc(F)c1N)C(=O)[O-]	ZINC000082698666	178199384	/nfs/dbraw/zinc/19/93/84/178199384.db2.gz	INNWYDFYCDBEPQ-ZETCQYMHSA-N	-1	0	269.232	-0.534	10	0		CBAERM
C[C@@H]1CN(C(=O)NCCCC(N)=O)C[C@H]1C(=O)[O-]	ZINC000104216125	185933974	/nfs/dbraw/zinc/93/39/74/185933974.db2.gz	ABEGGBVOCMHMKQ-HTQZYQBOSA-N	-1	0	257.290	-0.386	10	0		CBAERM
C[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)NC(C)(C)C(N)=O	ZINC000104262969	185947481	/nfs/dbraw/zinc/94/74/81/185947481.db2.gz	SHRHXXHTUIWOGD-RITPCOANSA-N	-1	0	275.330	-0.192	10	0		CBAERM
C[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)NCc1nncn1C	ZINC000104268240	185949314	/nfs/dbraw/zinc/94/93/14/185949314.db2.gz	NTAHPZSUIVPERY-NKWVEPMBSA-N	-1	0	285.329	-0.127	10	0		CBAERM
C[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)N1CCNC(=O)CC1	ZINC000104275449	185951588	/nfs/dbraw/zinc/95/15/88/185951588.db2.gz	VFWYEYFKNZFZIR-JGVFFNPUSA-N	-1	0	287.341	-0.224	10	0		CBAERM
CCn1ccc(=O)n(Cc2cc(C(=O)[O-])no2)c1=O	ZINC000104301477	185959875	/nfs/dbraw/zinc/95/98/75/185959875.db2.gz	CEYSTPSWOPXJBK-UHFFFAOYSA-N	-1	0	265.225	-0.236	10	0		CBAERM
NC(=O)[C@H]1O[N-]C(=O)[C@@H]1NC(=O)c1ccc(Cl)cc1	ZINC000090623900	180014638	/nfs/dbraw/zinc/01/46/38/180014638.db2.gz	AJMVWTRUUUOPAS-SFYZADRCSA-N	-1	0	283.671	-0.646	10	0		CBAERM
CC(C)Sc1nnc(CCC(=O)[O-])c(=O)n1N	ZINC000026510080	351366528	/nfs/dbraw/zinc/36/65/28/351366528.db2.gz	HEAXXPFPYCRNBU-UHFFFAOYSA-N	-1	0	258.303	-0.130	10	0		CBAERM
O=C([O-])[C@@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000034165666	351384248	/nfs/dbraw/zinc/38/42/48/351384248.db2.gz	UDTQUOJQGJBORK-UYNYGYNWSA-N	-1	0	284.264	-0.905	10	0		CBAERM
C[C@@H]1CCN(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C1	ZINC000040725828	351418216	/nfs/dbraw/zinc/41/82/16/351418216.db2.gz	KIJRQRUVZMBDLZ-SFYZADRCSA-N	-1	0	257.290	-0.244	10	0		CBAERM
O=c1nc[n-]c2c1csc2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000040846481	351421395	/nfs/dbraw/zinc/42/13/95/351421395.db2.gz	UDETWAIEMXXFKP-ZOQUXTDFSA-N	-1	0	284.293	-0.861	10	0		CBAERM
C[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCCO1	ZINC000061918258	351572472	/nfs/dbraw/zinc/57/24/72/351572472.db2.gz	XXGYITMQAZKGAL-SSDOTTSWSA-N	-1	0	289.313	-0.093	10	0		CBAERM
COCCCN(C)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000062032001	351573655	/nfs/dbraw/zinc/57/36/55/351573655.db2.gz	ILSGFVWNOBEFHL-UHFFFAOYSA-N	-1	0	277.302	-0.235	10	0		CBAERM
COC[C@H]1CCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000081043496	351702466	/nfs/dbraw/zinc/70/24/66/351702466.db2.gz	XFMWQRPVYZQRHS-ZETCQYMHSA-N	-1	0	289.313	-0.235	10	0		CBAERM
CC(C)Cn1ccnc(NCc2n[nH]c(=O)[n-]2)c1=O	ZINC000091736264	351746861	/nfs/dbraw/zinc/74/68/61/351746861.db2.gz	GRFIJHBNJFUKKF-UHFFFAOYSA-N	-1	0	264.289	-0.077	10	0		CBAERM
O=C([O-])[C@H]1CN(S(=O)(=O)c2cccs2)CCN1	ZINC000095078183	351767588	/nfs/dbraw/zinc/76/75/88/351767588.db2.gz	GICZDSIURUBIIM-SSDOTTSWSA-N	-1	0	276.339	-0.205	10	0		CBAERM
COC[C@H](NC(=O)N(C)C1CCOCC1)C(=O)[O-]	ZINC000159424216	351963454	/nfs/dbraw/zinc/96/34/54/351963454.db2.gz	KOBREHQKQWPIMK-VIFPVBQESA-N	-1	0	260.290	-0.094	10	0		CBAERM
CCCNS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000160351997	351970155	/nfs/dbraw/zinc/97/01/55/351970155.db2.gz	WVTQBWRPSBTKSE-HTQZYQBOSA-N	-1	0	250.320	-0.117	10	0		CBAERM
O=c1[n-]cnc(N2CC(O)C2)c1I	ZINC000162151331	351977622	/nfs/dbraw/zinc/97/76/22/351977622.db2.gz	GSCOPXRHNKZSQK-UHFFFAOYSA-N	-1	0	293.064	-0.445	10	0		CBAERM
CNC(=O)[C@H](NS(=O)(=O)c1cn(C)c(C)n1)C(C)C	ZINC000178928591	352085470	/nfs/dbraw/zinc/08/54/70/352085470.db2.gz	JVUDCJAJLDEVTG-SNVBAGLBSA-N	-1	0	288.373	-0.223	10	0		CBAERM
CCCCOC[C@@H](O)CN1CCOC[C@@H]1C(=O)[O-]	ZINC000227903938	352259742	/nfs/dbraw/zinc/25/97/42/352259742.db2.gz	FDIPSWBTGISGEF-WDEREUQCSA-N	-1	0	261.318	-0.051	10	0		CBAERM
CO[C@H]1CCCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000230233455	352272105	/nfs/dbraw/zinc/27/21/05/352272105.db2.gz	KTVQNQMKOFCGGT-ZETCQYMHSA-N	-1	0	289.313	-0.093	10	0		CBAERM
NS(=O)(=O)N1C[C@@H](C(=O)[O-])Cc2ccccc21	ZINC000236302615	352289544	/nfs/dbraw/zinc/28/95/44/352289544.db2.gz	FRYFVLRWXHSTRO-QMMMGPOBSA-N	-1	0	256.283	-0.047	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000262168376	352408453	/nfs/dbraw/zinc/40/84/53/352408453.db2.gz	UPNJSSYEVWYWSJ-MRVPVSSYSA-N	-1	0	278.330	-0.657	10	0		CBAERM
CC(C)(Br)C(=O)N[C@H]1CO[N-]C1=O	ZINC000307483985	352753226	/nfs/dbraw/zinc/75/32/26/352753226.db2.gz	SZMPXVIQBDEYPO-BYPYZUCNSA-N	-1	0	251.080	-0.294	10	0		CBAERM
C[C@@H]1[C@]2(CCS1(=O)=O)N[C@H](C(=O)[O-])CS2	ZINC000306539857	352753236	/nfs/dbraw/zinc/75/32/36/352753236.db2.gz	OCECSZGFZHLZDM-GKROBHDKSA-N	-1	0	251.329	-0.321	10	0		CBAERM
CN1C[C@@H](C(=O)N[C@@H](CC2CC2)C(=O)[O-])CC1=O	ZINC000261568176	137693234	/nfs/dbraw/zinc/69/32/34/137693234.db2.gz	IYSANSXAQDEQBQ-IUCAKERBSA-N	-1	0	254.286	-0.166	10	0		CBAERM
COCCOCCC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-]	ZINC000262127994	137707913	/nfs/dbraw/zinc/70/79/13/137707913.db2.gz	JWOKHKLNKJCHCX-UWVGGRQHSA-N	-1	0	275.301	-0.260	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)Cc2ccon2)C1	ZINC000262136772	137708111	/nfs/dbraw/zinc/70/81/11/137708111.db2.gz	LJIOUEQSQSGUQC-RKDXNWHRSA-N	-1	0	254.242	-0.082	10	0		CBAERM
CCC[C@H](NC(=O)CN(C)S(C)(=O)=O)C(=O)[O-]	ZINC000262209486	137709847	/nfs/dbraw/zinc/70/98/47/137709847.db2.gz	XTULYVXTDJXRME-ZETCQYMHSA-N	-1	0	266.319	-0.753	10	0		CBAERM
CCOC(=O)CCS(=O)(=O)N1CC[C@@H]1C(=O)[O-]	ZINC000384606163	353786672	/nfs/dbraw/zinc/78/66/72/353786672.db2.gz	JYUREPFIWASOHH-SSDOTTSWSA-N	-1	0	265.287	-0.572	10	0		CBAERM
CCO[C@H]1C[C@H]1C(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000262765167	137724394	/nfs/dbraw/zinc/72/43/94/137724394.db2.gz	GGMCXLOIFSUZAS-BDAKNGLRSA-N	-1	0	268.273	-0.596	10	0		CBAERM
Cc1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000575416131	354935477	/nfs/dbraw/zinc/93/54/77/354935477.db2.gz	UPSZSICMSBXXRN-XPCJQDJLSA-N	-1	0	284.264	-0.734	10	0		CBAERM
CCc1cn([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000584612986	355033392	/nfs/dbraw/zinc/03/33/92/355033392.db2.gz	GDZVKIHPLFZVBX-BMLSCUAFSA-N	-1	0	288.231	-0.808	10	0		CBAERM
CCCN(CC(=O)[O-])CC(=O)NCCNC(C)=O	ZINC000038021956	283111753	/nfs/dbraw/zinc/11/17/53/283111753.db2.gz	UJPGGWVRWCBLPM-UHFFFAOYSA-N	-1	0	259.306	-0.965	10	0		CBAERM
COCCS(=O)(=O)N1CC(F)(F)C[C@H]1C(=O)[O-]	ZINC000629308777	356764587	/nfs/dbraw/zinc/76/45/87/356764587.db2.gz	KGZRFCFPOSFFFX-LURJTMIESA-N	-1	0	273.257	-0.243	10	0		CBAERM
COCCS(=O)(=O)N1CC(C)(C)[C@@H]1C(=O)[O-]	ZINC000630426053	356845987	/nfs/dbraw/zinc/84/59/87/356845987.db2.gz	DCHXPPCHCVOAQQ-ZETCQYMHSA-N	-1	0	251.304	-0.242	10	0		CBAERM
CN1C[C@@H](CNC(=O)N2CCC[C@H](C(=O)[O-])C2)CC1=O	ZINC000635520134	357171320	/nfs/dbraw/zinc/17/13/20/357171320.db2.gz	VZEAVIYSHOMKEJ-ZJUUUORDSA-N	-1	0	283.328	-0.029	10	0		CBAERM
COCC(COC)S(=O)(=O)NCc1cn[nH]c1	ZINC000641623913	357731530	/nfs/dbraw/zinc/73/15/30/357731530.db2.gz	QMGUDLQBPMRFID-UHFFFAOYSA-N	-1	0	263.319	-0.510	10	0		CBAERM
CCCNS(=O)(=O)N1CCSC[C@@H]1C(=O)[O-]	ZINC000160437364	283392855	/nfs/dbraw/zinc/39/28/55/283392855.db2.gz	ZUYUDRUOSWNNLO-SSDOTTSWSA-N	-1	0	268.360	-0.267	10	0		CBAERM
O=C([O-])[C@@H]1CSCCN1C(=O)N1CCOCC1	ZINC000214851704	304136893	/nfs/dbraw/zinc/13/68/93/304136893.db2.gz	ORRGAWDOPLCQMQ-QMMMGPOBSA-N	-1	0	260.315	-0.059	10	0		CBAERM
O=C([O-])c1cnc(NCCC(=O)N2CCOCC2)cn1	ZINC000230078519	189804543	/nfs/dbraw/zinc/80/45/43/189804543.db2.gz	DAUYSDFTXFKDRG-UHFFFAOYSA-N	-1	0	280.284	-0.164	10	0		CBAERM
O=C([O-])[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)Cn1cnnn1	ZINC000261564006	304158269	/nfs/dbraw/zinc/15/82/69/304158269.db2.gz	BYPHDZVRXYMSBZ-XKSSXDPKSA-N	-1	0	265.273	-0.615	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccc(C)[nH]c2=O)C1	ZINC000165372839	372826285	/nfs/dbraw/zinc/82/62/85/372826285.db2.gz	HPLMSOPTUBIVPV-WPRPVWTQSA-N	-1	0	280.280	-0.003	10	0		CBAERM
CCCC[C@H](NC(=O)CN1CCC(=O)NC1=O)C(=O)[O-]	ZINC000208735006	372867469	/nfs/dbraw/zinc/86/74/69/372867469.db2.gz	NWDNHGBQPUZETN-QMMMGPOBSA-N	-1	0	285.300	-0.312	10	0		CBAERM
CCN(C)C(=O)N1Cc2nncn2C[C@H]1C(=O)[O-]	ZINC000643972584	374464080	/nfs/dbraw/zinc/46/40/80/374464080.db2.gz	VAYAVQNJMMRFMY-ZETCQYMHSA-N	-1	0	253.262	-0.381	10	0		CBAERM
CCC[C@@H](NC(=O)[C@@H]1CCCN1C(N)=O)C(=O)[O-]	ZINC000262291286	190051922	/nfs/dbraw/zinc/05/19/22/190051922.db2.gz	BURZPHPOSUNHQD-SFYZADRCSA-N	-1	0	257.290	-0.101	10	0		CBAERM
CCC[C@H](NC(=O)Cn1cnc2c1ncnc2N)C(=O)[O-]	ZINC000262300081	190052164	/nfs/dbraw/zinc/05/21/64/190052164.db2.gz	PYUYGAXLLJRVHS-ZETCQYMHSA-N	-1	0	292.299	-0.222	10	0		CBAERM
CCCC[C@@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)C(=O)[O-]	ZINC000262323021	190052352	/nfs/dbraw/zinc/05/23/52/190052352.db2.gz	WIHDVGSHHWVLNE-RXMQYKEDSA-N	-1	0	284.272	-0.157	10	0		CBAERM
CCO[C@H]1C[C@](NC(=O)Cn2cnnn2)(C(=O)[O-])C1(C)C	ZINC000262822098	190063242	/nfs/dbraw/zinc/06/32/42/190063242.db2.gz	PWYGXNMGKILWEQ-UFBFGSQYSA-N	-1	0	297.315	-0.552	10	0		CBAERM
CCCC[C@@H](NC(=O)Cn1ncn(C)c1=O)C(=O)[O-]	ZINC000263226205	190067085	/nfs/dbraw/zinc/06/70/85/190067085.db2.gz	ALPSLMJJCSIQHW-MRVPVSSYSA-N	-1	0	270.289	-0.659	10	0		CBAERM
O=C([O-])[C@H]1CSCCN1S(=O)(=O)N1CCCC1	ZINC000214845281	304201618	/nfs/dbraw/zinc/20/16/18/304201618.db2.gz	PMIBDWQIPFJQKR-MRVPVSSYSA-N	-1	0	280.371	-0.171	10	0		CBAERM
CC(C)NC(=O)[C@@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421491	171187870	/nfs/dbraw/zinc/18/78/70/171187870.db2.gz	SYWMGAHTJNDOEB-SSDOTTSWSA-N	-1	0	251.304	-0.211	10	0		CBAERM
CCOCCOCC(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-]	ZINC000262214948	286101483	/nfs/dbraw/zinc/10/14/83/286101483.db2.gz	YRPQZGLBSISZNB-NXEZZACHSA-N	-1	0	275.301	-0.260	10	0		CBAERM
COC[C@@H]1C[C@H](OC)CN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	ZINC000263563396	292937082	/nfs/dbraw/zinc/93/70/82/292937082.db2.gz	DICQHTHSHJVMQO-AATLWQCWSA-N	-1	0	257.286	-0.031	10	0		CBAERM
CC(=O)N[C@@H](CSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005160364	170072342	/nfs/dbraw/zinc/07/23/42/170072342.db2.gz	QWACVTVBTRSCRL-BQBZGAKWSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
O=C(CSc1nncc(=O)[n-]1)N1CCOCC1	ZINC000005626193	170121352	/nfs/dbraw/zinc/12/13/52/170121352.db2.gz	BMZKRYLVHRIFJB-UHFFFAOYSA-N	-1	0	256.287	-0.884	10	0		CBAERM
CC(=O)N[C@H](CSCCC(=O)COC(C)=O)C(=O)[O-]	ZINC000006692581	170226577	/nfs/dbraw/zinc/22/65/77/170226577.db2.gz	AGVNXPWJROBNQY-SNVBAGLBSA-N	-1	0	291.325	-0.169	10	0	in-vitro	CBAERM
O=S1(=O)CC[C@@H](N(C[C@H](O)CO)C(=S)[S-])C1	ZINC000012173757	170471738	/nfs/dbraw/zinc/47/17/38/170471738.db2.gz	PBYXAUYCXPZIBG-RQJHMYQMSA-N	-1	0	285.412	-0.957	10	0		CBAERM
NC(=O)c1cccnc1N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000019254760	170758968	/nfs/dbraw/zinc/75/89/68/170758968.db2.gz	PUEXRJOYHIQIIN-HTRCEHHLSA-N	-1	0	251.242	-0.795	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)[O-]	ZINC000019279541	170770936	/nfs/dbraw/zinc/77/09/36/170770936.db2.gz	RKDPJBQTHNSLMK-GGVZMXCHSA-N	-1	0	281.264	-0.223	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)[O-]	ZINC000019398247	170783533	/nfs/dbraw/zinc/78/35/33/170783533.db2.gz	LYRSACWZCUWXSQ-GXSJLCMTSA-N	-1	0	292.291	-0.175	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)[O-]	ZINC000019397569	170783674	/nfs/dbraw/zinc/78/36/74/170783674.db2.gz	UUAOODQYDWYTGY-PSASIEDQSA-N	-1	0	278.264	-0.565	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)COc1ccccc1)C(=O)[O-]	ZINC000019401405	170785123	/nfs/dbraw/zinc/78/51/23/170785123.db2.gz	RGZUHVOPEZQLLK-SNVBAGLBSA-N	-1	0	280.280	-0.100	10	0		CBAERM
CC[C@H](C)NC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000019426064	170795034	/nfs/dbraw/zinc/79/50/34/170795034.db2.gz	SSKAQCQFFMIKLU-BQBZGAKWSA-N	-1	0	251.304	-0.211	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(c2ncccc2C(N)=O)C1	ZINC000019440293	170802044	/nfs/dbraw/zinc/80/20/44/170802044.db2.gz	UPSAHEQGRBMJQA-CBAPKCEASA-N	-1	0	265.269	-0.141	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)c1ccc[nH]c1=O)C(=O)[O-]	ZINC000019477405	170808017	/nfs/dbraw/zinc/80/80/17/170808017.db2.gz	WKIRJARCTJXEQO-SSDOTTSWSA-N	-1	0	267.241	-0.764	10	0		CBAERM
CC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000019477557	170808027	/nfs/dbraw/zinc/80/80/27/170808027.db2.gz	WGJQTNLYFRNZHU-LLVKDONJSA-N	-1	0	280.280	-0.360	10	0		CBAERM
Cn1c2[nH]c(N3CCC[C@@H]3C(=O)[O-])nc2c(=O)n(C)c1=O	ZINC000019505107	170817214	/nfs/dbraw/zinc/81/72/14/170817214.db2.gz	KOEWEQSJWBVDMI-ZCFIWIBFSA-N	-1	0	293.283	-0.986	10	0		CBAERM
CC(C)(NC(=O)NCC(=O)N1CCOCC1)C(=O)[O-]	ZINC000019817172	170881214	/nfs/dbraw/zinc/88/12/14/170881214.db2.gz	XBSFFYHIXTWLSD-UHFFFAOYSA-N	-1	0	273.289	-0.992	10	0		CBAERM
CCCS(=O)(=O)N1CCN([C@H](C)C(=O)[O-])CC1	ZINC000020180740	171044755	/nfs/dbraw/zinc/04/47/55/171044755.db2.gz	YOIJVXLNUHQUMU-SECBINFHSA-N	-1	0	264.347	-0.183	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)c1ccc[nH]1)C(=O)[O-]	ZINC000020215406	171077555	/nfs/dbraw/zinc/07/75/55/171077555.db2.gz	ZMIICKMZFRYHJZ-QMMMGPOBSA-N	-1	0	274.298	-0.368	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)[O-]	ZINC000020215073	171077569	/nfs/dbraw/zinc/07/75/69/171077569.db2.gz	XNOMHEMBGBSRLR-ZCFIWIBFSA-N	-1	0	259.649	-0.274	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000020215743	171078142	/nfs/dbraw/zinc/07/81/42/171078142.db2.gz	RCYXVUORJKTZFZ-APPZFPTMSA-N	-1	0	255.274	-0.399	10	0		CBAERM
Cc1nnsc1C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000020249833	171102725	/nfs/dbraw/zinc/10/27/25/171102725.db2.gz	DDAVJYSHVTYWQF-SSDOTTSWSA-N	-1	0	281.297	-0.005	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)C1CCOCC1	ZINC000020249879	171102893	/nfs/dbraw/zinc/10/28/93/171102893.db2.gz	QEFXHEQIFPKONV-SNVBAGLBSA-N	-1	0	267.285	-0.052	10	0		CBAERM
Cc1c(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])cnn1C	ZINC000020250576	171103409	/nfs/dbraw/zinc/10/34/09/171103409.db2.gz	GBDLMMUGWGTPHK-IONNQARKSA-N	-1	0	253.258	-0.611	10	0		CBAERM
CCOCC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020251347	171103698	/nfs/dbraw/zinc/10/36/98/171103698.db2.gz	UDBFVPAVWIEHNJ-SSDOTTSWSA-N	-1	0	267.303	-0.973	10	0		CBAERM
Cc1noc(C)c1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000020255031	171108604	/nfs/dbraw/zinc/10/86/04/171108604.db2.gz	YWRKPWJWOKUBOT-IYSWYEEDSA-N	-1	0	278.286	-0.596	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCCCCC1)C(=O)[O-]	ZINC000020255002	171108826	/nfs/dbraw/zinc/10/88/26/171108826.db2.gz	WAFJOIJZGXOSRD-RKDXNWHRSA-N	-1	0	280.346	-0.469	10	0		CBAERM
C[C@H](O)[C@H](NS(=O)(=O)N1CCCCC1)C(=O)[O-]	ZINC000020254999	171109001	/nfs/dbraw/zinc/10/90/01/171109001.db2.gz	KSBHGEFUNJYFEV-YUMQZZPRSA-N	-1	0	266.319	-0.859	10	0		CBAERM
O=C([O-])[C@@H]1CCCN(C(=O)c2c[nH]c(=O)cn2)C1	ZINC000020258815	171114165	/nfs/dbraw/zinc/11/41/65/171114165.db2.gz	NIWMMMDVYPCZGB-SSDOTTSWSA-N	-1	0	251.242	-0.293	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CN2CCCC2=O)C1	ZINC000020259847	171116163	/nfs/dbraw/zinc/11/61/63/171116163.db2.gz	SARGYAAFHMIFPO-BDAKNGLRSA-N	-1	0	270.285	-0.691	10	0		CBAERM
C[C@H](C(=O)N1CCCCC1)S(=O)(=O)CC(=O)[O-]	ZINC000020421007	171186508	/nfs/dbraw/zinc/18/65/08/171186508.db2.gz	QKMXSMALMWKSND-MRVPVSSYSA-N	-1	0	263.315	-0.113	10	0		CBAERM
C[C@H](C(=O)NC1CCCC1)S(=O)(=O)CC(=O)[O-]	ZINC000020421053	171186724	/nfs/dbraw/zinc/18/67/24/171186724.db2.gz	XSSVPBVMAZLELK-SSDOTTSWSA-N	-1	0	263.315	-0.067	10	0		CBAERM
CC[C@@H](C)NC(=O)[C@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421038	171187329	/nfs/dbraw/zinc/18/73/29/171187329.db2.gz	BCEWGCVDYYRDHQ-RQJHMYQMSA-N	-1	0	251.304	-0.211	10	0		CBAERM
C[C@@H](C(=O)N1CCCC1)S(=O)(=O)CCC(=O)[O-]	ZINC000020421540	171187706	/nfs/dbraw/zinc/18/77/06/171187706.db2.gz	AEFIMWXFSFOCPX-QMMMGPOBSA-N	-1	0	263.315	-0.113	10	0		CBAERM
O=C([O-])CCCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000020423639	171190369	/nfs/dbraw/zinc/19/03/69/171190369.db2.gz	OJDRKQQGVRTHPU-SSDOTTSWSA-N	-1	0	292.313	-0.746	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccc(O)cc1	ZINC000020426104	171192491	/nfs/dbraw/zinc/19/24/91/171192491.db2.gz	TWOUPRRZMZXTNK-MNOVXSKESA-N	-1	0	265.265	-0.019	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000020426113	171192895	/nfs/dbraw/zinc/19/28/95/171192895.db2.gz	NYYWSSFZEIEQAR-SECBINFHSA-N	-1	0	266.253	-0.621	10	0		CBAERM
O=C([O-])CSc1nncn1[C@H]1CCS(=O)(=O)C1	ZINC000020583878	171257961	/nfs/dbraw/zinc/25/79/61/171257961.db2.gz	ZAOGAOGHMPTXCG-LURJTMIESA-N	-1	0	277.327	-0.186	10	0		CBAERM
NS(=O)(=O)c1ccc(Cn2nn[n-]c2=S)cc1	ZINC000020587620	171259476	/nfs/dbraw/zinc/25/94/76/171259476.db2.gz	PHZZUKHUBSWCTH-UHFFFAOYSA-N	-1	0	271.327	-0.343	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccn1	ZINC000020597145	171265865	/nfs/dbraw/zinc/26/58/65/171265865.db2.gz	JSYWTVBXIBJKQP-UWVGGRQHSA-N	-1	0	250.254	-0.330	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1cccc(F)c1)C(=O)[O-]	ZINC000021960442	171342315	/nfs/dbraw/zinc/34/23/15/171342315.db2.gz	WVQCVOIJVJZYLU-QMMMGPOBSA-N	-1	0	254.217	-0.116	10	0		CBAERM
O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)N1CCNC(=O)C1	ZINC000021967638	171343905	/nfs/dbraw/zinc/34/39/05/171343905.db2.gz	NZYLRPVQBYIUBF-RKDXNWHRSA-N	-1	0	252.270	-0.388	10	0		CBAERM
Nc1cc(NC(=O)Cn2[n-]c(=O)ccc2=O)ccc1F	ZINC000022214068	171374784	/nfs/dbraw/zinc/37/47/84/171374784.db2.gz	GGFWJTWQHORXCP-UHFFFAOYSA-N	-1	0	278.243	-0.103	10	0		CBAERM
COc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1OC	ZINC000022217558	171376095	/nfs/dbraw/zinc/37/60/95/171376095.db2.gz	SCTNPNYFZXEBRY-MRVPVSSYSA-N	-1	0	296.279	-0.238	10	0		CBAERM
Cc1cccc(OCC(=O)NCC(=O)NCC(=O)[O-])c1C	ZINC000035097392	171975878	/nfs/dbraw/zinc/97/58/78/171975878.db2.gz	FCFKJZWSNVUDLO-UHFFFAOYSA-N	-1	0	294.307	-0.001	10	0		CBAERM
CN(C(=O)CCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000035135394	172002326	/nfs/dbraw/zinc/00/23/26/172002326.db2.gz	JWMJWYZXTYPHFF-MRVPVSSYSA-N	-1	0	263.315	-0.113	10	0		CBAERM
COC(=O)[C@@H]1CCCN1C(=O)Cn1[n-]c(=O)ccc1=O	ZINC000035178876	172031749	/nfs/dbraw/zinc/03/17/49/172031749.db2.gz	RVWGSTUIXKWOGO-QMMMGPOBSA-N	-1	0	281.268	-0.887	10	0		CBAERM
CCOC(=O)N1CCC(Nc2n[nH]c(=O)[n-]c2=O)CC1	ZINC000035179762	172032662	/nfs/dbraw/zinc/03/26/62/172032662.db2.gz	OXWSXESSQYGKCT-UHFFFAOYSA-N	-1	0	283.288	-0.509	10	0		CBAERM
C[C@H](C(N)=O)S(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000035295813	172107845	/nfs/dbraw/zinc/10/78/45/172107845.db2.gz	OCXAVUNZSBPIHO-SSDOTTSWSA-N	-1	0	271.294	-0.039	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000035295776	172107999	/nfs/dbraw/zinc/10/79/99/172107999.db2.gz	SOIMRWUZEBDSPI-UHFFFAOYSA-N	-1	0	272.282	-0.923	10	0		CBAERM
CN(C)C(=O)CNC(=O)NC(=O)CCCCC(=O)[O-]	ZINC000035326763	172127918	/nfs/dbraw/zinc/12/79/18/172127918.db2.gz	PWZXWJNIZJFKJC-UHFFFAOYSA-N	-1	0	273.289	-0.455	10	0		CBAERM
Cc1ncsc1C(=O)NCC(=O)NCC(=O)[O-]	ZINC000035384359	172166690	/nfs/dbraw/zinc/16/66/90/172166690.db2.gz	UKIWVXIIXPGCQU-UHFFFAOYSA-N	-1	0	257.271	-0.618	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1ccc2n[nH]cc2c1	ZINC000035383595	172166792	/nfs/dbraw/zinc/16/67/92/172166792.db2.gz	SFGOASRQSGZALL-UHFFFAOYSA-N	-1	0	276.252	-0.507	10	0		CBAERM
Cc1cccc(C(=O)NCC(=O)NCC(=O)[O-])n1	ZINC000035384383	172166938	/nfs/dbraw/zinc/16/69/38/172166938.db2.gz	UFRKYQYNCQGHJF-UHFFFAOYSA-N	-1	0	251.242	-0.679	10	0		CBAERM
CS(=O)(=O)c1ccc(NCC(=O)NCC(=O)[O-])cc1	ZINC000035384690	172167413	/nfs/dbraw/zinc/16/74/13/172167413.db2.gz	WTFGVZCXIGSHQW-UHFFFAOYSA-N	-1	0	286.309	-0.297	10	0		CBAERM
C[C@@H](NCC(=O)Nc1sccc1C(N)=O)C(=O)[O-]	ZINC000035388330	172170433	/nfs/dbraw/zinc/17/04/33/172170433.db2.gz	SGGQPEBCINCXBV-RXMQYKEDSA-N	-1	0	271.298	-0.152	10	0		CBAERM
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COC(=O)[C@@H](C)NC(=O)NC(=O)CCCC(=O)[O-]	ZINC000049363498	523537416	/nfs/dbraw/zinc/53/74/16/523537416.db2.gz	NZEVRZZCQFRSSC-ZCFIWIBFSA-N	-1	0	260.246	-0.371	10	0		CBAERM
CC[C@@](C)(NC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000262116521	523648436	/nfs/dbraw/zinc/64/84/36/523648436.db2.gz	JGLVNZRVFKEHOQ-SNVBAGLBSA-N	-1	0	280.346	-0.363	10	0		CBAERM
CO[C@@H]1CCC[C@H]1NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000050376561	523656732	/nfs/dbraw/zinc/65/67/32/523656732.db2.gz	OIHNJSHBPNKWEM-DOLQZWNJSA-N	-1	0	272.301	-0.217	10	0		CBAERM
CCc1c(C(=O)[O-])nnn1CC(=O)N[C@H](C)COC	ZINC000050213985	523706242	/nfs/dbraw/zinc/70/62/42/523706242.db2.gz	FTWPUIJETPURDI-SSDOTTSWSA-N	-1	0	270.289	-0.310	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)NC[C@@H]2CCOC2)C1	ZINC000061147851	523748234	/nfs/dbraw/zinc/74/82/34/523748234.db2.gz	RBRWLRKURBHBNW-AEJSXWLSSA-N	-1	0	272.301	-0.094	10	0		CBAERM
CN(C)C(=O)CCn1ccc(=O)nc1SCC(=O)[O-]	ZINC000052313802	523982504	/nfs/dbraw/zinc/98/25/04/523982504.db2.gz	LWCQSVRIJUNCCZ-UHFFFAOYSA-N	-1	0	285.325	-0.102	10	0		CBAERM
Cc1cc(CN(CC(N)=O)CC(N)=O)oc1C(=O)[O-]	ZINC000061807888	524667167	/nfs/dbraw/zinc/66/71/67/524667167.db2.gz	OHMFUHGQDQJNPR-UHFFFAOYSA-N	-1	0	269.257	-0.941	10	0		CBAERM
COc1nc(Cl)nc(NCC(=O)NCC(=O)[O-])n1	ZINC000061513698	524970172	/nfs/dbraw/zinc/97/01/72/524970172.db2.gz	JYKBIGOXGVBFLI-UHFFFAOYSA-N	-1	0	275.652	-0.854	10	0		CBAERM
C[C@@H](NC(=O)N[C@@H](C(=O)[O-])C1CC1)C(=O)N(C)C	ZINC000054525118	525222389	/nfs/dbraw/zinc/22/23/89/525222389.db2.gz	JFSUBBPZAJOWPY-HTRCEHHLSA-N	-1	0	257.290	-0.375	10	0		CBAERM
CS(=O)(=O)N[C@H]1CCCN(C(=O)CC(=O)[O-])C1	ZINC000050917136	525210466	/nfs/dbraw/zinc/21/04/66/525210466.db2.gz	NQXWVAKKQSWMML-ZETCQYMHSA-N	-1	0	264.303	-0.999	10	0		CBAERM
O=C([O-])[C@H]1CCN(C(=O)NC2CCS(=O)(=O)CC2)C1	ZINC000062135398	526325514	/nfs/dbraw/zinc/32/55/14/526325514.db2.gz	DXZRKBROZOCUAO-QMMMGPOBSA-N	-1	0	290.341	-0.320	10	0		CBAERM
O=C([O-])c1ccc(C(=O)N2CCS(=O)CC2)nc1	ZINC000049693257	526361941	/nfs/dbraw/zinc/36/19/41/526361941.db2.gz	GBUZRKZGGJGDIJ-UHFFFAOYSA-N	-1	0	268.294	-0.016	10	0		CBAERM
NC(=O)CN(CC(N)=O)c1cc(C(=O)[O-])cc(Cl)n1	ZINC000061809172	526880391	/nfs/dbraw/zinc/88/03/91/526880391.db2.gz	PWXHPMFZVYEKJX-UHFFFAOYSA-N	-1	0	286.675	-0.790	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1ccc(N)c(F)c1)C(=O)[O-]	ZINC000063010765	526907263	/nfs/dbraw/zinc/90/72/63/526907263.db2.gz	DJWJNHLYIDEJHB-QMMMGPOBSA-N	-1	0	269.232	-0.534	10	0		CBAERM
Cc1ncc(CNC(=O)N[C@@H](CC(N)=O)C(=O)[O-])s1	ZINC000049539560	527265699	/nfs/dbraw/zinc/26/56/99/527265699.db2.gz	RHLVQPIJMHXTSH-ZETCQYMHSA-N	-1	0	286.313	-0.421	10	0		CBAERM
NS(=O)(=O)Cc1ccc(NC(=O)CC(=O)[O-])cc1	ZINC000050918702	527295980	/nfs/dbraw/zinc/29/59/80/527295980.db2.gz	POZWUCRRFWMORC-UHFFFAOYSA-N	-1	0	272.282	-0.112	10	0		CBAERM
Cn1ccnc1N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000050605131	527443855	/nfs/dbraw/zinc/44/38/55/527443855.db2.gz	IRJMODXGMKTAGJ-MRVPVSSYSA-N	-1	0	273.314	-0.502	10	0		CBAERM
Nc1n[nH]c(C(=O)N(CC(=O)[O-])C2CCCC2)n1	ZINC000055168937	527541151	/nfs/dbraw/zinc/54/11/51/527541151.db2.gz	LKECPUMIEGNADR-UHFFFAOYSA-N	-1	0	253.262	-0.144	10	0		CBAERM
O=C([O-])CCC1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	ZINC000050926555	527574799	/nfs/dbraw/zinc/57/47/99/527574799.db2.gz	POBIEHZSWUCOIC-MNOVXSKESA-N	-1	0	291.369	-0.279	10	0		CBAERM
O=C([O-])CCC1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	ZINC000050926556	527575435	/nfs/dbraw/zinc/57/54/35/527575435.db2.gz	POBIEHZSWUCOIC-QWRGUYRKSA-N	-1	0	291.369	-0.279	10	0		CBAERM
CCC[C@@H](NC(=O)CCC(=O)N1CCOCC1)C(=O)[O-]	ZINC000262233542	535351394	/nfs/dbraw/zinc/35/13/94/535351394.db2.gz	AQVWQWJKJFYILP-SNVBAGLBSA-N	-1	0	286.328	-0.005	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccc(C)[nH]c2=O)C1	ZINC000165372703	536764170	/nfs/dbraw/zinc/76/41/70/536764170.db2.gz	HPLMSOPTUBIVPV-SCZZXKLOSA-N	-1	0	280.280	-0.003	10	0		CBAERM
COC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)[O-])cc1	ZINC000001529885	560181187	/nfs/dbraw/zinc/18/11/87/560181187.db2.gz	VBDFIILFQPTRLI-VIFPVBQESA-N	-1	0	275.282	-0.089	10	0	in-vitro	CBAERM
CSCC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261523	571738372	/nfs/dbraw/zinc/73/83/72/571738372.db2.gz	RQNSKRXMANOPQY-NKWVEPMBSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
CC(C)C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033807479	571747148	/nfs/dbraw/zinc/74/71/48/571747148.db2.gz	NFNVDJGXRFEYTK-JGVFFNPUSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033807480	571747176	/nfs/dbraw/zinc/74/71/76/571747176.db2.gz	NFNVDJGXRFEYTK-HTQZYQBOSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CSCC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034371742	571751778	/nfs/dbraw/zinc/75/17/78/571751778.db2.gz	ADHNYKZHPOEULM-RNFRBKRXSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000036430233	571753105	/nfs/dbraw/zinc/75/31/05/571753105.db2.gz	KLAONOISLHWJEE-QWRGUYRKSA-N	-1	0	293.323	-0.609	10	0	endogenous,in-man	CBAERM
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484096	574414792	/nfs/dbraw/zinc/41/47/92/574414792.db2.gz	KTGFOCFYOZQVRJ-OOZYFLPDSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
CC[S@@](=O)CCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000132141391	582123746	/nfs/dbraw/zinc/12/37/46/582123746.db2.gz	MVJHQYGWMZUBRY-KRWDZBQOSA-N	-1	0	295.342	-0.845	10	0		CBAERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccsc1)C(=O)[O-]	ZINC000393763007	582131655	/nfs/dbraw/zinc/13/16/55/582131655.db2.gz	ZGLNGLPVCJVJEE-FSPLSTOPSA-N	-1	0	265.312	-0.140	10	0		CBAERM
N[C@H](CCC(=O)[O-])c1nc(N2CCOCC2)no1	ZINC000757199050	582305285	/nfs/dbraw/zinc/30/52/85/582305285.db2.gz	GMDXSXKRYDBOEX-SSDOTTSWSA-N	-1	0	256.262	-0.229	10	0		CBAERM
Cc1noc(CN2CCN([C@]3(C(=O)[O-])CCOC3)CC2)n1	ZINC000886071804	584430815	/nfs/dbraw/zinc/43/08/15/584430815.db2.gz	KREHLDWFRBEXRU-CYBMUJFWSA-N	-1	0	296.327	-0.261	10	0		CBAERM
CN(CC(=O)N1CCC[C@@H]1c1nnn[n-]1)C(=O)C1CC1	ZINC000900392134	584802293	/nfs/dbraw/zinc/80/22/93/584802293.db2.gz	MOXJAMGRVXDVQK-SECBINFHSA-N	-1	0	278.316	-0.268	10	0		CBAERM
CCC[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604147	656021358	/nfs/dbraw/zinc/02/13/58/656021358.db2.gz	ZQQVLMONWOGFMO-BDAKNGLRSA-N	-1	0	292.357	-0.026	10	0		CBAERM
CCOc1ccnc(NCCc2n[nH]c(=O)[n-]2)n1	ZINC000067803812	656036772	/nfs/dbraw/zinc/03/67/72/656036772.db2.gz	JSPPLJJAXLUYEX-UHFFFAOYSA-N	-1	0	250.262	-0.059	10	0		CBAERM
Cc1nn2c([n-]1)nc(CN1CCOC[C@@H](O)C1)cc2=O	ZINC000077378540	656046775	/nfs/dbraw/zinc/04/67/75/656046775.db2.gz	UBFZVQLKTQIETK-JTQLQIEISA-N	-1	0	279.300	-0.669	10	0		CBAERM
Cc1nonc1CN1CCN(C(=O)CCC(=O)[O-])CC1	ZINC000222315567	656104991	/nfs/dbraw/zinc/10/49/91/656104991.db2.gz	DXXAQWAPALANHY-UHFFFAOYSA-N	-1	0	282.300	-0.113	10	0		CBAERM
Cc1nonc1CN1CCN(C(=O)COCC(=O)[O-])CC1	ZINC000222318603	656105182	/nfs/dbraw/zinc/10/51/82/656105182.db2.gz	VSVLMVXZHIQRRC-UHFFFAOYSA-N	-1	0	298.299	-0.877	10	0		CBAERM
CCc1cc(C(=O)NC[C@H](OC)C(=O)[O-])n(C)n1	ZINC000227262788	656107980	/nfs/dbraw/zinc/10/79/80/656107980.db2.gz	PWCKNCMAPINVBK-VIFPVBQESA-N	-1	0	255.274	-0.188	10	0		CBAERM
COCCN(CC(=O)[O-])C(=O)NCCn1cc(C)cn1	ZINC000227412811	656107998	/nfs/dbraw/zinc/10/79/98/656107998.db2.gz	DAKWCJYDDYZXTF-UHFFFAOYSA-N	-1	0	284.316	-0.066	10	0		CBAERM
C[C@@H](NC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1)C(=O)N(C)C	ZINC000230114830	656111418	/nfs/dbraw/zinc/11/14/18/656111418.db2.gz	MZNSVHXPRUAPPY-GJMOJQLCSA-N	-1	0	258.274	-0.789	10	0		CBAERM
CN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000230114841	656111638	/nfs/dbraw/zinc/11/16/38/656111638.db2.gz	ALSNKXAILMPAEZ-LPEHRKFASA-N	-1	0	284.312	-0.302	10	0		CBAERM
CCC[C@H](NC(=O)c1nccnc1C(N)=O)C(=O)[O-]	ZINC000262418185	656132001	/nfs/dbraw/zinc/13/20/01/656132001.db2.gz	ZSDPCCZTMHBDIZ-LURJTMIESA-N	-1	0	266.257	-0.441	10	0		CBAERM
CO[C@@H]1COC[C@@H]1NC(=O)N(C)C[C@H](C)C(=O)[O-]	ZINC000263415696	656134884	/nfs/dbraw/zinc/13/48/84/656134884.db2.gz	VXIWHXIUKWWPSF-XHNCKOQMSA-N	-1	0	260.290	-0.238	10	0		CBAERM
CC(C)S(=O)(=O)CCNC(=O)N(C)CC(=O)[O-]	ZINC000310191178	656143252	/nfs/dbraw/zinc/14/32/52/656143252.db2.gz	QCMWGIWYHZHAEF-UHFFFAOYSA-N	-1	0	266.319	-0.464	10	0		CBAERM
Cn1[n-]nnc1=NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	ZINC000702843644	656181856	/nfs/dbraw/zinc/18/18/56/656181856.db2.gz	FVKFDXVTEJGDMK-IUCAKERBSA-N	-1	0	298.347	-0.728	10	0		CBAERM
O=C([O-])C1(C(=O)N2CCO[C@@H](CO)C2)CCSCC1	ZINC000707449061	656190342	/nfs/dbraw/zinc/19/03/42/656190342.db2.gz	KOBZQMLWUSTMOK-SECBINFHSA-N	-1	0	289.353	-0.196	10	0		CBAERM
COCC1CC(NC(=O)N2CCO[C@H](C(=O)[O-])C2)C1	ZINC000713935305	656213579	/nfs/dbraw/zinc/21/35/79/656213579.db2.gz	YPBYFKZKFMMCCL-RTBKNWGFSA-N	-1	0	272.301	-0.094	10	0		CBAERM
COCC1CC(NC(=O)N[C@]2(C(=O)[O-])CCOC2)C1	ZINC000713931987	656213991	/nfs/dbraw/zinc/21/39/91/656213991.db2.gz	VUSZJMIDNDMZTO-SHVIVCPWSA-N	-1	0	272.301	-0.046	10	0		CBAERM
Nc1ccc2[nH]cc(S(=O)(=O)NCc3nnn[n-]3)c2c1	ZINC000085377982	805432941	/nfs/dbraw/zinc/43/29/41/805432941.db2.gz	OKJQMPONEQCYKC-UHFFFAOYSA-N	-1	0	293.312	-0.258	10	0		CBAERM
Cn1c(=O)c2nc[nH]c2n(CCCC(=O)[O-])c1=O	ZINC000082313601	177957456	/nfs/dbraw/zinc/95/74/56/177957456.db2.gz	SHSDGDIOAXTJRC-UHFFFAOYSA-N	-1	0	252.230	-0.712	10	0		CBAERM
COc1ccc(C(=O)N[C@H](CO)C(=O)[O-])c(N)c1	ZINC000082697930	178197555	/nfs/dbraw/zinc/19/75/55/178197555.db2.gz	VWMUDVCRCUCGDN-SECBINFHSA-N	-1	0	254.242	-0.547	10	0		CBAERM
CSCC[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027714	571768812	/nfs/dbraw/zinc/76/88/12/571768812.db2.gz	QTZXSYBVOSXBEJ-PHDIDXHHSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
O=C([O-])CCCC[C@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O	ZINC000098087740	185685084	/nfs/dbraw/zinc/68/50/84/185685084.db2.gz	QPFQYMONYBAUCY-ACLDMZEESA-N	-1	0	276.314	-0.522	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)c1cccc(F)c1N)C(=O)[O-]	ZINC000098169536	185696950	/nfs/dbraw/zinc/69/69/50/185696950.db2.gz	GRYLOEOVZVMFIE-MRVPVSSYSA-N	-1	0	283.259	-0.144	10	0		CBAERM
CCOC(=O)[C@@H](C)NC(=O)NC(=O)/C=C\C(=O)[O-]	ZINC000103333662	185830471	/nfs/dbraw/zinc/83/04/71/185830471.db2.gz	KTRWENMNDUUAHY-WWVFMHICSA-N	-1	0	258.230	-0.595	10	0		CBAERM
CCC[C@@H](NC(=O)N1CCNC(=O)[C@@H]1C)C(=O)[O-]	ZINC000104142452	185909600	/nfs/dbraw/zinc/90/96/00/185909600.db2.gz	XFPNKOWCDZZVIZ-JGVFFNPUSA-N	-1	0	257.290	-0.230	10	0		CBAERM
C[C@H]1CN(C(=O)NC(C)(C)C(N)=O)C[C@H]1C(=O)[O-]	ZINC000104204942	185930452	/nfs/dbraw/zinc/93/04/52/185930452.db2.gz	NMSYQOSMRSFBCJ-NKWVEPMBSA-N	-1	0	257.290	-0.388	10	0		CBAERM
C[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1c[nH]c(=O)cn1	ZINC000104266171	185948824	/nfs/dbraw/zinc/94/88/24/185948824.db2.gz	LJPRTIYIJMAKML-FSPLSTOPSA-N	-1	0	269.282	-0.242	10	0		CBAERM
C[C@H]1SC[C@@H](C(=O)[O-])N1S(=O)(=O)c1cn[nH]c1	ZINC000104268215	185949623	/nfs/dbraw/zinc/94/96/23/185949623.db2.gz	JTFTZVKTHQZBCY-VDTYLAMSSA-N	-1	0	277.327	-0.054	10	0		CBAERM
C[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)N1CCNC(=O)CC1	ZINC000104275435	185951811	/nfs/dbraw/zinc/95/18/11/185951811.db2.gz	VFWYEYFKNZFZIR-SFYZADRCSA-N	-1	0	287.341	-0.224	10	0		CBAERM
O=C([O-])COC1CCN(C(=O)[C@H]2COCCO2)CC1	ZINC000104387434	185988979	/nfs/dbraw/zinc/98/89/79/185988979.db2.gz	CKAVIPIYJBOWAU-SNVBAGLBSA-N	-1	0	273.285	-0.506	10	0		CBAERM
O=C([O-])CCOC1CCN(C(=O)c2nc[nH]n2)CC1	ZINC000104386681	185989522	/nfs/dbraw/zinc/98/95/22/185989522.db2.gz	XXEHULBGXDEFAM-UHFFFAOYSA-N	-1	0	268.273	-0.099	10	0		CBAERM
Cc1cc([N-]S(=O)(=O)c2cc(C(N)=O)n(C)c2)n[nH]1	ZINC000104438601	186002420	/nfs/dbraw/zinc/00/24/20/186002420.db2.gz	IPCNJPITHDOXJB-UHFFFAOYSA-N	-1	0	283.313	-0.044	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NCCc1cscn1	ZINC000104445050	186005024	/nfs/dbraw/zinc/00/50/24/186005024.db2.gz	GFFACHYEVVMEEB-BDAKNGLRSA-N	-1	0	285.325	-0.085	10	0		CBAERM
Cn1cc(S(=O)(=O)N2CCSC[C@@H]2C(=O)[O-])cn1	ZINC000110297960	186290756	/nfs/dbraw/zinc/29/07/56/186290756.db2.gz	FYVGPBLNMUFGSI-MRVPVSSYSA-N	-1	0	291.354	-0.389	10	0		CBAERM
Cn1c(=O)c2c(C(=O)[O-])c3c(nc2n(C)c1=O)CCC3	ZINC000011567418	351331076	/nfs/dbraw/zinc/33/10/76/351331076.db2.gz	PJRBIRSVOGYSKE-UHFFFAOYSA-N	-1	0	275.264	-0.181	10	0		CBAERM
Cc1[nH]c(=O)[nH]c(=O)c1[C@@H]1N[C@@H](C(=O)[O-])CS1	ZINC000011767046	351331158	/nfs/dbraw/zinc/33/11/58/351331158.db2.gz	BHYACOMOMUGLGA-CLZZGJSISA-N	-1	0	257.271	-0.840	10	0		CBAERM
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CCOCCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732098	351403072	/nfs/dbraw/zinc/40/30/72/351403072.db2.gz	PHXAPUJBKPQWPH-UHFFFAOYSA-N	-1	0	263.275	-0.577	10	0		CBAERM
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CCn1cnnc1CCN1C[C@H](C(=O)[O-])CC1=O	ZINC000065375651	351589229	/nfs/dbraw/zinc/58/92/29/351589229.db2.gz	UEPYVMZABDECHU-MRVPVSSYSA-N	-1	0	252.274	-0.226	10	0		CBAERM
CC(C)(C)CS(=O)(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000122867901	351853646	/nfs/dbraw/zinc/85/36/46/351853646.db2.gz	ZGVBGKMIWKIDRJ-UHFFFAOYSA-N	-1	0	290.345	-0.172	10	0		CBAERM
CC(C)CCS(=O)(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000122863724	351853840	/nfs/dbraw/zinc/85/38/40/351853840.db2.gz	JUYMFKKZGIEHMP-UHFFFAOYSA-N	-1	0	290.345	-0.172	10	0		CBAERM
COC(=O)C[C@H](NC(=O)Nc1nnc(C)s1)C(=O)[O-]	ZINC000123670524	351855068	/nfs/dbraw/zinc/85/50/68/351855068.db2.gz	IFRWAAMGYPNKEW-YFKPBYRVSA-N	-1	0	288.285	-0.016	10	0		CBAERM
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CO[C@@H]1CCCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000230233449	352272011	/nfs/dbraw/zinc/27/20/11/352272011.db2.gz	KTVQNQMKOFCGGT-SSDOTTSWSA-N	-1	0	289.313	-0.093	10	0		CBAERM
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COC(=O)[C@@H]1C[C@H]1C(=O)N(C)C[C@H](C)c1nnn[n-]1	ZINC000248423572	352351502	/nfs/dbraw/zinc/35/15/02/352351502.db2.gz	FMKLHSLATCIMMX-XLPZGREQSA-N	-1	0	267.289	-0.429	10	0		CBAERM
CCC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)OC)c1nnn[n-]1	ZINC000246071070	352327112	/nfs/dbraw/zinc/32/71/12/352327112.db2.gz	DCLOGDWFOBKMEC-RNJXMRFFSA-N	-1	0	267.289	-0.034	10	0		CBAERM
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NC(=S)NN=C1C(=O)N(CC(=O)[O-])c2ccccc21	ZINC000254397508	352382982	/nfs/dbraw/zinc/38/29/82/352382982.db2.gz	FZIWEHLFPFUPLY-UHFFFAOYSA-N	-1	0	278.293	-0.345	10	0		CBAERM
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CCN(CC(=O)[O-])C(=O)CS(=O)(=O)CC(C)C	ZINC000262369475	352418830	/nfs/dbraw/zinc/41/88/30/352418830.db2.gz	FHDVGVUHJTYSJS-UHFFFAOYSA-N	-1	0	265.331	-0.010	10	0		CBAERM
CCN(CC)S(=O)(=O)CC(=O)NC1(C(=O)[O-])CC1	ZINC000263175592	352438481	/nfs/dbraw/zinc/43/84/81/352438481.db2.gz	TUGXJPYYXDEWFT-UHFFFAOYSA-N	-1	0	278.330	-0.609	10	0		CBAERM
COC[C@@H]1C[C@H](OC)CN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	ZINC000263563397	352444270	/nfs/dbraw/zinc/44/42/70/352444270.db2.gz	DICQHTHSHJVMQO-AXTSPUMRSA-N	-1	0	257.286	-0.031	10	0		CBAERM
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CN(CCC(=O)[O-])c1cc(N2CCN(C)C(=O)C2)ncn1	ZINC000263398914	352443697	/nfs/dbraw/zinc/44/36/97/352443697.db2.gz	IGVCQJCGRFGRNP-UHFFFAOYSA-N	-1	0	293.327	-0.334	10	0		CBAERM
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CCS(=O)(=O)N(C)CC(=O)N1CCC(C(=O)[O-])CC1	ZINC000262084789	137706869	/nfs/dbraw/zinc/70/68/69/137706869.db2.gz	HHUOHHRCSCUNFI-UHFFFAOYSA-N	-1	0	292.357	-0.409	10	0		CBAERM
COC(=O)CCCS(=O)(=O)N1CC[C@@H]1C(=O)[O-]	ZINC000384598563	353786766	/nfs/dbraw/zinc/78/67/66/353786766.db2.gz	DIXVZCUTFZKOIB-SSDOTTSWSA-N	-1	0	265.287	-0.572	10	0		CBAERM
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CC[C@H](C)C[C@H](NC(=O)Cn1cnnn1)C(=O)[O-]	ZINC000400487149	353801465	/nfs/dbraw/zinc/80/14/65/353801465.db2.gz	DETLOGUNLYJXIA-YUMQZZPRSA-N	-1	0	255.278	-0.321	10	0		CBAERM
CCN1C[C@H](C(=O)N[C@H](C(=O)[O-])[C@H]2CCCOC2)CC1=O	ZINC000262835871	137725441	/nfs/dbraw/zinc/72/54/41/137725441.db2.gz	RMPXFYQNROCCGX-UMNHJUIQSA-N	-1	0	298.339	-0.149	10	0		CBAERM
CO[C@H](CNC(=O)CNC(=O)Cc1ccccc1)C(=O)[O-]	ZINC000262901191	137726124	/nfs/dbraw/zinc/72/61/24/137726124.db2.gz	PXQMPGNPNOBWEO-LLVKDONJSA-N	-1	0	294.307	-0.439	10	0		CBAERM
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CO[C@@]1(C(=O)N2CCC[C@H](c3nnn[n-]3)C2)CCOC1	ZINC000530453964	374080031	/nfs/dbraw/zinc/08/00/31/374080031.db2.gz	HARQKTJZRXBLJU-CABZTGNLSA-N	-1	0	281.316	-0.289	10	0		CBAERM
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COCCCNC(=O)CN1CCC[C@@]1(COC)C(=O)[O-]	ZINC000643878553	374455721	/nfs/dbraw/zinc/45/57/21/374455721.db2.gz	XTWKHLQLGYZCQK-CYBMUJFWSA-N	-1	0	288.344	-0.295	10	0		CBAERM
COC[C@]1(C(=O)[O-])CCCN1Cc1nncn1C	ZINC000643877828	374456021	/nfs/dbraw/zinc/45/60/21/374456021.db2.gz	APGNHAMJEIOMKE-NSHDSACASA-N	-1	0	254.290	-0.119	10	0		CBAERM
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CCCC[C@H](NC(=O)CSCC(N)=O)C(=O)[O-]	ZINC000262246582	190050938	/nfs/dbraw/zinc/05/09/38/190050938.db2.gz	CMONSGPFQRQFJD-ZETCQYMHSA-N	-1	0	262.331	-0.036	10	0		CBAERM
CCCC[C@@H](NC(=O)CN(C)C(=O)COC)C(=O)[O-]	ZINC000263409862	190068441	/nfs/dbraw/zinc/06/84/41/190068441.db2.gz	IQPDNUNONMJRSQ-SECBINFHSA-N	-1	0	274.317	-0.149	10	0		CBAERM
C[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)[C@@H]1C(=O)[O-]	ZINC000235370509	296375912	/nfs/dbraw/zinc/37/59/12/296375912.db2.gz	SUDPLJRXBCIHTI-WEDXCCLWSA-N	-1	0	254.286	-0.166	10	0		CBAERM
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NC(=O)C[C@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)[O-]	ZINC000019397572	170783613	/nfs/dbraw/zinc/78/36/13/170783613.db2.gz	UUAOODQYDWYTGY-WCBMZHEXSA-N	-1	0	278.264	-0.565	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc(=O)[nH]c2)C1	ZINC000019435114	170799458	/nfs/dbraw/zinc/79/94/58/170799458.db2.gz	YJSVVVFUSOGGIS-DTWKUNHWSA-N	-1	0	266.253	-0.311	10	0		CBAERM
NC(=O)C[C@H](NC(=O)/C=C/c1ccco1)C(=O)[O-]	ZINC000019473468	170806067	/nfs/dbraw/zinc/80/60/67/170806067.db2.gz	QSXNARVAKQJLOK-RTMURIBGSA-N	-1	0	252.226	-0.262	10	0		CBAERM
C[C@@H](C(=O)[O-])S(=O)(=O)CCN1CCOCC1	ZINC000019840730	170889725	/nfs/dbraw/zinc/88/97/25/170889725.db2.gz	ATOMDIZPCIPSRP-QMMMGPOBSA-N	-1	0	251.304	-0.794	10	0		CBAERM
C[C@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000019978627	170957565	/nfs/dbraw/zinc/95/75/65/170957565.db2.gz	JSTGMGPRNZOGFV-NKWVEPMBSA-N	-1	0	264.303	-0.712	10	0		CBAERM
C[C@@H](CN1CCN(S(C)(=O)=O)CC1)C(=O)[O-]	ZINC000020183698	171046768	/nfs/dbraw/zinc/04/67/68/171046768.db2.gz	SEXKPUIVCNRGAU-QMMMGPOBSA-N	-1	0	250.320	-0.716	10	0		CBAERM
Cn1cccc1C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000020215368	171077001	/nfs/dbraw/zinc/07/70/01/171077001.db2.gz	DOGJFSQMPBYKDM-SSDOTTSWSA-N	-1	0	253.258	-0.526	10	0		CBAERM
CS(=O)(=O)CC[C@@H](NC(=O)c1ccc[nH]1)C(=O)[O-]	ZINC000020215404	171077328	/nfs/dbraw/zinc/07/73/28/171077328.db2.gz	ZMIICKMZFRYHJZ-MRVPVSSYSA-N	-1	0	274.298	-0.368	10	0		CBAERM
C[C@@H]1CN(S(=O)(=O)CCC(=O)[O-])C[C@H](C)O1	ZINC000020244766	171097512	/nfs/dbraw/zinc/09/75/12/171097512.db2.gz	WVBHYLUPMCHKBS-OCAPTIKFSA-N	-1	0	251.304	-0.100	10	0		CBAERM
O=C([O-])CS(=O)(=O)Nc1ccc2c(c1)C(=O)NC2=O	ZINC000020245717	171099471	/nfs/dbraw/zinc/09/94/71/171099471.db2.gz	MDGMBWMMJGUCFY-UHFFFAOYSA-N	-1	0	284.249	-0.604	10	0		CBAERM
Cc1noc(C)c1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000020250568	171103208	/nfs/dbraw/zinc/10/32/08/171103208.db2.gz	HRURKENGPYBEDX-SFYZADRCSA-N	-1	0	254.242	-0.049	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)Cc1ccsc1)C(=O)[O-]	ZINC000020250715	171103365	/nfs/dbraw/zinc/10/33/65/171103365.db2.gz	NMENCFIMCYTLIA-SSDOTTSWSA-N	-1	0	256.283	-0.265	10	0		CBAERM
CCOCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020251345	171103783	/nfs/dbraw/zinc/10/37/83/171103783.db2.gz	UDBFVPAVWIEHNJ-ZETCQYMHSA-N	-1	0	267.303	-0.973	10	0		CBAERM
Cc1cc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])on1	ZINC000020251324	171103956	/nfs/dbraw/zinc/10/39/56/171103956.db2.gz	IHGLPTGUDCWLPH-ZETCQYMHSA-N	-1	0	290.297	-0.399	10	0		CBAERM
Cc1c(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])cnn1C	ZINC000020251263	171103973	/nfs/dbraw/zinc/10/39/73/171103973.db2.gz	YUIZHOWAQRLHHJ-MRVPVSSYSA-N	-1	0	268.273	-0.823	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc(Cl)o1)C(=O)[O-]	ZINC000020259216	171114727	/nfs/dbraw/zinc/11/47/27/171114727.db2.gz	OWPJUEKAVDIFPD-SCSAIBSYSA-N	-1	0	260.633	-0.009	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)C2=COCCO2)C1	ZINC000020259859	171115824	/nfs/dbraw/zinc/11/58/24/171115824.db2.gz	ZCKDPGWVQCMEET-SFYZADRCSA-N	-1	0	257.242	-0.425	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCn2cccn2)C1	ZINC000020259828	171116093	/nfs/dbraw/zinc/11/60/93/171116093.db2.gz	PQYVIRJAKBVSDQ-UWVGGRQHSA-N	-1	0	267.285	-0.026	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)C2=COCCO2)C1	ZINC000020259862	171116210	/nfs/dbraw/zinc/11/62/10/171116210.db2.gz	ZCKDPGWVQCMEET-JGVFFNPUSA-N	-1	0	257.242	-0.425	10	0		CBAERM
CN1C(=O)C(=O)N(Cc2ccc(C(=O)[O-])o2)C1=O	ZINC000020295858	171136404	/nfs/dbraw/zinc/13/64/04/171136404.db2.gz	WSEOGEIKHRYLFK-UHFFFAOYSA-N	-1	0	252.182	-0.102	10	0		CBAERM
CN1CCN(C(=O)Cn2ccc(C(=O)[O-])n2)CC1	ZINC000020320176	171148732	/nfs/dbraw/zinc/14/87/32/171148732.db2.gz	SKVIFSLLMSSGBH-UHFFFAOYSA-N	-1	0	252.274	-0.645	10	0		CBAERM
NC(=O)CN1C(=O)c2ccc(C(=O)[O-])cc2S1(=O)=O	ZINC000020362885	171161883	/nfs/dbraw/zinc/16/18/83/171161883.db2.gz	QDQJQXQMRPNDRY-UHFFFAOYSA-N	-1	0	284.249	-0.985	10	0		CBAERM
CCCCNC(=O)[C@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421033	171186732	/nfs/dbraw/zinc/18/67/32/171186732.db2.gz	UHFFJPHYVAAALJ-ZETCQYMHSA-N	-1	0	251.304	-0.209	10	0		CBAERM
COCCCNC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421233	171186910	/nfs/dbraw/zinc/18/69/10/171186910.db2.gz	DRHXFQKEESTSNN-SFYZADRCSA-N	-1	0	281.330	-0.585	10	0		CBAERM
C[C@@H](C(=O)NC(C)(C)C)S(=O)(=O)CC(=O)[O-]	ZINC000020421060	171186922	/nfs/dbraw/zinc/18/69/22/171186922.db2.gz	KFIBFCZEYFQEPY-LURJTMIESA-N	-1	0	251.304	-0.211	10	0		CBAERM
COCCNC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421429	171186969	/nfs/dbraw/zinc/18/69/69/171186969.db2.gz	OCVLEFNOYKOJJD-RQJHMYQMSA-N	-1	0	267.303	-0.975	10	0		CBAERM
CC(C)NC(=O)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421273	171187348	/nfs/dbraw/zinc/18/73/48/171187348.db2.gz	KNZAWEXAMASBLL-RNFRBKRXSA-N	-1	0	251.304	-0.213	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)Cc1ccc(O)cc1	ZINC000020426111	171192843	/nfs/dbraw/zinc/19/28/43/171192843.db2.gz	TWOUPRRZMZXTNK-WDEREUQCSA-N	-1	0	265.265	-0.019	10	0		CBAERM
COc1cc(OC)c(C(=O)N[C@H](CO)C(=O)[O-])cc1OC	ZINC000020440064	171204395	/nfs/dbraw/zinc/20/43/95/171204395.db2.gz	HENIYUYAMVYXOG-MRVPVSSYSA-N	-1	0	299.279	-0.112	10	0		CBAERM
CCCc1nnc(SCC(=O)[O-])n1CC(N)=O	ZINC000020591403	171261232	/nfs/dbraw/zinc/26/12/32/171261232.db2.gz	ORQWTHQRHXNQED-UHFFFAOYSA-N	-1	0	258.303	-0.107	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)Cc1ccccn1)C(=O)[O-]	ZINC000020597167	171265945	/nfs/dbraw/zinc/26/59/45/171265945.db2.gz	IALVWDJFYAPZPJ-SECBINFHSA-N	-1	0	265.269	-0.541	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)Cc1ccccn1)C(=O)[O-]	ZINC000020597168	171266008	/nfs/dbraw/zinc/26/60/08/171266008.db2.gz	IALVWDJFYAPZPJ-VIFPVBQESA-N	-1	0	265.269	-0.541	10	0		CBAERM
O=C([O-])c1ccc(=O)n(CC(=O)N2CCOCC2)c1	ZINC000021011949	171287729	/nfs/dbraw/zinc/28/77/29/171287729.db2.gz	SHTDBLPITLQBEY-UHFFFAOYSA-N	-1	0	266.253	-0.595	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F	ZINC000021062712	171297468	/nfs/dbraw/zinc/29/74/68/171297468.db2.gz	IBGQXSWSZNIFES-UHFFFAOYSA-N	-1	0	294.235	-0.573	10	0		CBAERM
COc1cccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1	ZINC000021958559	171342309	/nfs/dbraw/zinc/34/23/09/171342309.db2.gz	PJMHQNLHHHNMHQ-VIFPVBQESA-N	-1	0	266.253	-0.246	10	0		CBAERM
COc1ccccc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000021961045	171342574	/nfs/dbraw/zinc/34/25/74/171342574.db2.gz	UCOHBOWSMOVXMF-QMMMGPOBSA-N	-1	0	266.253	-0.246	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000022146800	171356822	/nfs/dbraw/zinc/35/68/22/171356822.db2.gz	MAPURZLAJHYGFD-SSDOTTSWSA-N	-1	0	280.236	-0.526	10	0		CBAERM
CN(C)C(=O)CNC(=O)N[C@@](C)(C(=O)[O-])C1CC1	ZINC000022162517	171364513	/nfs/dbraw/zinc/36/45/13/171364513.db2.gz	DZVKVOSQVPXSKR-LLVKDONJSA-N	-1	0	257.290	-0.373	10	0		CBAERM
CN(C)C(=O)CNC(=O)N[C@](C)(C(=O)[O-])C1CC1	ZINC000022162513	171364769	/nfs/dbraw/zinc/36/47/69/171364769.db2.gz	DZVKVOSQVPXSKR-NSHDSACASA-N	-1	0	257.290	-0.373	10	0		CBAERM
Cc1cc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])c(C)o1	ZINC000022210433	171373494	/nfs/dbraw/zinc/37/34/94/171373494.db2.gz	KDYOIEXPQGQESA-MRVPVSSYSA-N	-1	0	254.242	-0.045	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)CCn1ccccc1=O)C(=O)[O-]	ZINC000033510482	171809658	/nfs/dbraw/zinc/80/96/58/171809658.db2.gz	JCQULRSSMZJZFJ-SECBINFHSA-N	-1	0	295.295	-0.927	10	0		CBAERM
CS(=O)(=O)CC[C@@H](C(=O)[O-])N1C(=O)CCCC1=O	ZINC000034939979	171899731	/nfs/dbraw/zinc/89/97/31/171899731.db2.gz	XDIAPFGVKYFFRM-ZETCQYMHSA-N	-1	0	277.298	-0.587	10	0		CBAERM
O=C([O-])C1(CC(=O)N2CCNC(=O)C2)CCCC1	ZINC000035083160	171969197	/nfs/dbraw/zinc/96/91/97/171969197.db2.gz	IKVHHIDVLPLVGH-UHFFFAOYSA-N	-1	0	254.286	-0.020	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)COc1cccc(F)c1	ZINC000035097322	171975827	/nfs/dbraw/zinc/97/58/27/171975827.db2.gz	HJUBYKGGPYKIDX-UHFFFAOYSA-N	-1	0	284.243	-0.479	10	0		CBAERM
CS(=O)(=O)NCCNc1cc(C(=O)[O-])ccn1	ZINC000035207883	172052561	/nfs/dbraw/zinc/05/25/61/172052561.db2.gz	ALTOEXIXSCQSCE-UHFFFAOYSA-N	-1	0	259.287	-0.259	10	0		CBAERM
CNC(=O)CN(C)C(=O)c1ccc(C(=O)[O-])c(C)n1	ZINC000035347824	172140987	/nfs/dbraw/zinc/14/09/87/172140987.db2.gz	DRFFHRDUCMTILT-UHFFFAOYSA-N	-1	0	265.269	-0.094	10	0		CBAERM
NC(=O)[C@H]1CCCN1C(=O)c1ccc(C(=O)[O-])nc1	ZINC000035348075	172141529	/nfs/dbraw/zinc/14/15/29/172141529.db2.gz	SSFWCXBJCWNMMC-SECBINFHSA-N	-1	0	263.253	-0.130	10	0		CBAERM
NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)[O-])cn1	ZINC000035348074	172141561	/nfs/dbraw/zinc/14/15/61/172141561.db2.gz	VWCDSCNIMWEKAA-VIFPVBQESA-N	-1	0	263.253	-0.130	10	0		CBAERM
Cc1cccc(C(=O)NCC(=O)NCC(=O)[O-])c1O	ZINC000035384304	172166499	/nfs/dbraw/zinc/16/64/99/172166499.db2.gz	RIMNTNSTPLPDMK-UHFFFAOYSA-N	-1	0	266.253	-0.369	10	0		CBAERM
COc1ncccc1C(=O)NCC(=O)NCC(=O)[O-]	ZINC000035383648	172166722	/nfs/dbraw/zinc/16/67/22/172166722.db2.gz	MJHNEXDDHOZIKX-UHFFFAOYSA-N	-1	0	267.241	-0.979	10	0		CBAERM
CCN(CC(=O)NC(C)C)C(=O)CNCC(=O)[O-]	ZINC000035384875	172166992	/nfs/dbraw/zinc/16/69/92/172166992.db2.gz	GIJRTUCUSODMMN-UHFFFAOYSA-N	-1	0	259.306	-0.966	10	0		CBAERM
Cc1noc(C)c1CC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000035390843	172174762	/nfs/dbraw/zinc/17/47/62/172174762.db2.gz	BCAJHLJPFJCIFH-PSASIEDQSA-N	-1	0	268.269	-0.120	10	0		CBAERM
CC[C@H](NC(=O)CN(C)c1ncccn1)C(=O)[O-]	ZINC000035409177	172179400	/nfs/dbraw/zinc/17/94/00/172179400.db2.gz	HMKKVHNPWULTAR-QMMMGPOBSA-N	-1	0	252.274	-0.108	10	0		CBAERM
CCCC[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000035410448	172181817	/nfs/dbraw/zinc/18/18/17/172181817.db2.gz	WJXGSWZEWCMACT-SSDOTTSWSA-N	-1	0	269.257	-0.564	10	0		CBAERM
O=C([O-])c1cc(S(=O)(=O)N2CCC[C@H](O)C2)c[nH]1	ZINC000035624014	172304318	/nfs/dbraw/zinc/30/43/18/172304318.db2.gz	RTXRIFIWNBSKLC-ZETCQYMHSA-N	-1	0	274.298	-0.142	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(c2ccnc(C(N)=O)c2)C1	ZINC000035672987	172344826	/nfs/dbraw/zinc/34/48/26/172344826.db2.gz	BRNBWIFHTIEDNE-SCZZXKLOSA-N	-1	0	265.269	-0.141	10	0		CBAERM
O=C([O-])CCN1CCN(C(=O)c2cc[nH]n2)CC1	ZINC000035680910	172352428	/nfs/dbraw/zinc/35/24/28/172352428.db2.gz	NGTDTLZNGVYKOA-UHFFFAOYSA-N	-1	0	252.274	-0.358	10	0		CBAERM
Cn1cc(C(=O)N2CCN(CCC(=O)[O-])CC2)cn1	ZINC000035686909	172354390	/nfs/dbraw/zinc/35/43/90/172354390.db2.gz	UYESANVTOMKZLE-UHFFFAOYSA-N	-1	0	266.301	-0.347	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)c1cnsn1	ZINC000035687370	172355331	/nfs/dbraw/zinc/35/53/31/172355331.db2.gz	ORRAUDBPHOPYLE-ZCFIWIBFSA-N	-1	0	267.270	-0.313	10	0		CBAERM
Cc1n[nH]c(C)c1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000036167171	172483424	/nfs/dbraw/zinc/48/34/24/172483424.db2.gz	ZXVFTKCAZFREBV-SFYZADRCSA-N	-1	0	253.258	-0.313	10	0		CBAERM
CCC[C@@](C)(NS(=O)(=O)N1CCOCC1)C(=O)[O-]	ZINC000036339941	172624071	/nfs/dbraw/zinc/62/40/71/172624071.db2.gz	ICLCMBKTVKHNCP-SNVBAGLBSA-N	-1	0	280.346	-0.204	10	0		CBAERM
NC(=O)CCNc1ccc(S(N)(=O)=O)cc1C(=O)[O-]	ZINC000036747615	172675677	/nfs/dbraw/zinc/67/56/77/172675677.db2.gz	DIVVBRIFIDXTJG-UHFFFAOYSA-N	-1	0	287.297	-0.681	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)c1ccc(C(N)=O)cc1)C(=O)[O-]	ZINC000036972165	172839710	/nfs/dbraw/zinc/83/97/10/172839710.db2.gz	NOBCFKFWMFDLEW-IMTBSYHQSA-N	-1	0	266.253	-0.651	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)CCOCC(F)(F)F)C(=O)[O-]	ZINC000036976598	172842750	/nfs/dbraw/zinc/84/27/50/172842750.db2.gz	ZUTIPTLXYKMWSA-RXMQYKEDSA-N	-1	0	286.206	-0.600	10	0		CBAERM
CNC(=O)CNS(=O)(=O)Cc1ccc(C(=O)[O-])cc1	ZINC000037224901	173045739	/nfs/dbraw/zinc/04/57/39/173045739.db2.gz	UPCLUFIPLPASCO-UHFFFAOYSA-N	-1	0	286.309	-0.450	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)[C@@H](O)c1ccccc1	ZINC000037375037	173164042	/nfs/dbraw/zinc/16/40/42/173164042.db2.gz	YWKHSOCSVRBOIE-MXWKQRLJSA-N	-1	0	265.265	-0.234	10	0		CBAERM
CCc1noc(C)c1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000037411595	173188034	/nfs/dbraw/zinc/18/80/34/173188034.db2.gz	RLTHLMNBXJEAAU-SSDOTTSWSA-N	-1	0	269.257	-0.396	10	0		CBAERM
CN(CCCC(=O)[O-])C(=O)c1ccc(=O)n(C)n1	ZINC000037411680	173188168	/nfs/dbraw/zinc/18/81/68/173188168.db2.gz	VBEIOBSMGMUWFI-UHFFFAOYSA-N	-1	0	253.258	-0.283	10	0		CBAERM
CSCC[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000037431204	173201640	/nfs/dbraw/zinc/20/16/40/173201640.db2.gz	PNFXBMFQZCMMEQ-YUMQZZPRSA-N	-1	0	295.382	-0.256	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)CN1CCCCCC1=O)C(=O)[O-]	ZINC000037432317	173202560	/nfs/dbraw/zinc/20/25/60/173202560.db2.gz	GGGNVWWEJSDBFL-LDYMZIIASA-N	-1	0	272.301	-0.661	10	0		CBAERM
COCCSCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000037432525	173202876	/nfs/dbraw/zinc/20/28/76/173202876.db2.gz	OWVYBPGKXHSMEQ-SECBINFHSA-N	-1	0	287.341	-0.099	10	0		CBAERM
O=C([O-])C1CCN(C(=O)C2=NNC(=O)CC2)CC1	ZINC000037433274	173203800	/nfs/dbraw/zinc/20/38/00/173203800.db2.gz	RRAHNTADCHSMOQ-UHFFFAOYSA-N	-1	0	253.258	-0.424	10	0		CBAERM
CN(C)C(=O)N1CCC[C@H](C(=O)NCCC(=O)[O-])C1	ZINC000037433848	173204222	/nfs/dbraw/zinc/20/42/22/173204222.db2.gz	HMDSHHJKXNNWJX-VIFPVBQESA-N	-1	0	271.317	-0.029	10	0		CBAERM
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O=C([O-])COCC(=O)NC(=O)NCc1nccs1	ZINC000049539197	527614079	/nfs/dbraw/zinc/61/40/79/527614079.db2.gz	QWKJMQTZBALWJE-UHFFFAOYSA-N	-1	0	273.270	-0.430	10	0		CBAERM
O=C([O-])[C@@H](NS(=O)(=O)C1CCOCC1)C1CC1	ZINC000054505475	527655918	/nfs/dbraw/zinc/65/59/18/527655918.db2.gz	OLPOWZWMNMQADK-VIFPVBQESA-N	-1	0	263.315	-0.052	10	0		CBAERM
CCS(=O)(=O)CC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-]	ZINC000262097962	535612035	/nfs/dbraw/zinc/61/20/35/535612035.db2.gz	DWFKIHKNLHQAOF-JGVFFNPUSA-N	-1	0	279.314	-0.878	10	0		CBAERM
COC(=O)[C@H]1CCC[C@H]1S(=O)(=O)NCCC(=O)[O-]	ZINC000263537844	536790139	/nfs/dbraw/zinc/79/01/39/536790139.db2.gz	AQGUMDYTGKELEM-JGVFFNPUSA-N	-1	0	279.314	-0.278	10	0		CBAERM
CSCC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000050026846	571765486	/nfs/dbraw/zinc/76/54/86/571765486.db2.gz	DYDKXJWQCIVTMR-NTSWFWBYSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
CSCC[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050026977	571765750	/nfs/dbraw/zinc/76/57/50/571765750.db2.gz	QTZXSYBVOSXBEJ-NTSWFWBYSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
O=C([O-])Cc1ccc(NC(=O)Cn2cnnn2)cc1	ZINC000019512598	582110752	/nfs/dbraw/zinc/11/07/52/582110752.db2.gz	HQFDLOFMOGCSOB-UHFFFAOYSA-N	-1	0	261.241	-0.061	10	0		CBAERM
C[C@H]1CCN(C(=O)Cn2cnnn2)[C@H](C(=O)[O-])C1	ZINC000125554614	582120941	/nfs/dbraw/zinc/12/09/41/582120941.db2.gz	ZLEKSRLLFIYNJH-YUMQZZPRSA-N	-1	0	253.262	-0.615	10	0		CBAERM
CC[S@](=O)CCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000132141588	582123838	/nfs/dbraw/zinc/12/38/38/582123838.db2.gz	MVJHQYGWMZUBRY-QGZVFWFLSA-N	-1	0	295.342	-0.845	10	0		CBAERM
CCC[C@H](NC(=O)CN1CCC(=O)NC1=O)C(=O)[O-]	ZINC000209577327	582127224	/nfs/dbraw/zinc/12/72/24/582127224.db2.gz	CQCBRRKKVSRNHC-ZETCQYMHSA-N	-1	0	271.273	-0.702	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1C(=O)[C@@H]1CC(=O)NC(=O)N1	ZINC000210699086	582127303	/nfs/dbraw/zinc/12/73/03/582127303.db2.gz	AMVNQJZWOMMLCM-NKWVEPMBSA-N	-1	0	269.257	-0.950	10	0		CBAERM
CO[C@@H]1CCN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000300102474	582130465	/nfs/dbraw/zinc/13/04/65/582130465.db2.gz	XTIHRLLNVDYMEA-ZCFIWIBFSA-N	-1	0	275.286	-0.483	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)c1cccnc1Cl)C(=O)[O-]	ZINC000036813422	656001126	/nfs/dbraw/zinc/00/11/26/656001126.db2.gz	NKGCOLUQQFSZHN-CAHLUQPWSA-N	-1	0	294.716	-0.153	10	0		CBAERM
CCC[C@@H](NC(=O)c1ccc(=O)n(CCOC)n1)C(=O)[O-]	ZINC000036836089	656001276	/nfs/dbraw/zinc/00/12/76/656001276.db2.gz	QGIFTXGYQCKCIN-SNVBAGLBSA-N	-1	0	297.311	-0.127	10	0		CBAERM
O=C([O-])c1ccc2c(c1)CCN2C(=O)Cn1cnnn1	ZINC000036895592	656002554	/nfs/dbraw/zinc/00/25/54/656002554.db2.gz	ZRTGLWGMRBDQNQ-UHFFFAOYSA-N	-1	0	273.252	-0.039	10	0		CBAERM
C[C@H](NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])[C@@H]1CCCO1	ZINC000040576008	656005368	/nfs/dbraw/zinc/00/53/68/656005368.db2.gz	HOIYZPHTJDTMLT-JLIMGVALSA-N	-1	0	272.301	-0.217	10	0		CBAERM
CCC[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604144	656021208	/nfs/dbraw/zinc/02/12/08/656021208.db2.gz	ZQQVLMONWOGFMO-IUCAKERBSA-N	-1	0	292.357	-0.026	10	0		CBAERM
O=C([O-])[C@@H](CO)NC(=O)c1cn2ccsc2n1	ZINC000095367386	656062301	/nfs/dbraw/zinc/06/23/01/656062301.db2.gz	ALMNNGCNNWHCAO-ZCFIWIBFSA-N	-1	0	255.255	-0.429	10	0		CBAERM
Cn1nnc([N-]S(=O)(=O)c2ccc(N)cc2F)n1	ZINC000127017626	656068400	/nfs/dbraw/zinc/06/84/00/656068400.db2.gz	OHUNKGIQHTZHLI-UHFFFAOYSA-N	-1	0	272.265	-0.268	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000156549679	656075254	/nfs/dbraw/zinc/07/52/54/656075254.db2.gz	JOKSJUVKQBKPQT-UYXSQOIJSA-N	-1	0	258.274	-0.607	10	0		CBAERM
COCC[C@H](NC(=O)N[C@H]1CCO[C@H]1C)C(=O)[O-]	ZINC000156566425	656075544	/nfs/dbraw/zinc/07/55/44/656075544.db2.gz	SEVXVRGOZTUBBH-CIUDSAMLSA-N	-1	0	260.290	-0.047	10	0		CBAERM
C[C@@]1(C(=O)[O-])CCC[C@H]1NC(=O)Cn1cnnn1	ZINC000164605185	656080203	/nfs/dbraw/zinc/08/02/03/656080203.db2.gz	ZHCLVBJZZCIOLB-GMSGAONNSA-N	-1	0	253.262	-0.567	10	0		CBAERM
O=C([N-]S(=O)(=O)c1ccccc1)[C@H]1CNC(=O)C1	ZINC000195284317	656103529	/nfs/dbraw/zinc/10/35/29/656103529.db2.gz	CRJDYZNXEYRVNO-MRVPVSSYSA-N	-1	0	268.294	-0.372	10	0		CBAERM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CNC(=O)C2)cc1	ZINC000195284462	656104441	/nfs/dbraw/zinc/10/44/41/656104441.db2.gz	SGFJOPSJAKZHKQ-VIFPVBQESA-N	-1	0	282.321	-0.064	10	0		CBAERM
CCS(=O)(=O)CCNC(=O)N(C)CC(=O)[O-]	ZINC000227395064	656108141	/nfs/dbraw/zinc/10/81/41/656108141.db2.gz	BXZWIUXYFYCSNO-UHFFFAOYSA-N	-1	0	252.292	-0.853	10	0		CBAERM
Cc1cnn(CCNC(=O)N2CCOC[C@H]2C(=O)[O-])c1	ZINC000227412713	656108104	/nfs/dbraw/zinc/10/81/04/656108104.db2.gz	AJSWQAGGIUOUCV-JTQLQIEISA-N	-1	0	282.300	-0.313	10	0		CBAERM
O=C([O-])[C@@H](CNC(=O)Cn1cnnn1)Cc1ccccc1	ZINC000238173001	656117495	/nfs/dbraw/zinc/11/74/95/656117495.db2.gz	CFBJRGQORHUWRV-LLVKDONJSA-N	-1	0	289.295	-0.267	10	0		CBAERM
CCC[C@H](NC(=O)C(C)(C)NS(C)(=O)=O)C(=O)[O-]	ZINC000262093214	656128455	/nfs/dbraw/zinc/12/84/55/656128455.db2.gz	CZWLGBNGOTVXFJ-ZETCQYMHSA-N	-1	0	280.346	-0.316	10	0		CBAERM
CCN1C[C@H](NC(=O)N(C)CCC(=O)[O-])CC1=O	ZINC000263354180	656133864	/nfs/dbraw/zinc/13/38/64/656133864.db2.gz	QXSCQGSGBYLBBF-MRVPVSSYSA-N	-1	0	257.290	-0.277	10	0		CBAERM
CC(C)[C@@H](NC(=O)c1cnc(C(=O)[O-])cn1)C(N)=O	ZINC000263294413	656133909	/nfs/dbraw/zinc/13/39/09/656133909.db2.gz	SBPVSQCRDOZOMJ-MRVPVSSYSA-N	-1	0	266.257	-0.586	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)NC[C@H]2COCCO2)O1	ZINC000299916510	656138286	/nfs/dbraw/zinc/13/82/86/656138286.db2.gz	FOPQLLCJXZAFNF-YIZRAAEISA-N	-1	0	259.258	-0.850	10	0		CBAERM
O=C([O-])C1CCC(C(=O)N[C@@H]2COC[C@H]2O)CC1	ZINC000322936918	656148047	/nfs/dbraw/zinc/14/80/47/656148047.db2.gz	ADICEGPMERJOJN-YDYPAMBWSA-N	-1	0	257.286	-0.247	10	0		CBAERM
O=C(NCc1nnn[n-]1)[C@@H]1Cc2ccccc2CO1	ZINC000700485414	656176381	/nfs/dbraw/zinc/17/63/81/656176381.db2.gz	XPHPKELDOGTDKS-JTQLQIEISA-N	-1	0	259.269	-0.043	10	0		CBAERM
CN(C1CCCCC1)S(=O)(=O)N1CC(O)(C(=O)[O-])C1	ZINC000706455995	656188408	/nfs/dbraw/zinc/18/84/08/656188408.db2.gz	ZORLXALHQUVDAP-UHFFFAOYSA-N	-1	0	292.357	-0.373	10	0		CBAERM
CCN1CC[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)C1=O	ZINC000708559975	656193877	/nfs/dbraw/zinc/19/38/77/656193877.db2.gz	DYVINAGFUKSPND-HRDYMLBCSA-N	-1	0	270.285	-0.644	10	0		CBAERM
CN(C(=O)NC1CC(C(=O)[O-])C1)[C@@H]1COC[C@H]1O	ZINC000708579877	656194151	/nfs/dbraw/zinc/19/41/51/656194151.db2.gz	NYXXCVFPQVKTHU-GEPGNKONSA-N	-1	0	258.274	-0.749	10	0		CBAERM
COCC1CC(NC(=O)N2CCOC[C@@H]2C(=O)[O-])C1	ZINC000713929431	656214134	/nfs/dbraw/zinc/21/41/34/656214134.db2.gz	ATESNAPLMPYFEW-UDNWOFFPSA-N	-1	0	272.301	-0.094	10	0		CBAERM
CC[C@@H]1C(=O)NCCN1C(=O)NCCCC(=O)[O-]	ZINC000104136875	185907383	/nfs/dbraw/zinc/90/73/83/185907383.db2.gz	PIEOAMYZSBGLIF-MRVPVSSYSA-N	-1	0	257.290	-0.229	10	0		CBAERM
C[C@H]1CN(C(=O)NCCCC(N)=O)C[C@@H]1C(=O)[O-]	ZINC000104216121	185934108	/nfs/dbraw/zinc/93/41/08/185934108.db2.gz	ABEGGBVOCMHMKQ-YUMQZZPRSA-N	-1	0	257.290	-0.386	10	0		CBAERM
NC(=O)[C@H]1O[N-]C(=O)[C@H]1NC(=O)c1ccc(Cl)cc1	ZINC000090623901	180014897	/nfs/dbraw/zinc/01/48/97/180014897.db2.gz	AJMVWTRUUUOPAS-YUMQZZPRSA-N	-1	0	283.671	-0.646	10	0		CBAERM
CN1C[C@H](C(=O)NCCc2nc(C(=O)[O-])cs2)CC1=O	ZINC000090940537	180068810	/nfs/dbraw/zinc/06/88/10/180068810.db2.gz	FCBKKRDHCKYGAT-SSDOTTSWSA-N	-1	0	297.336	-0.022	10	0		CBAERM
Nc1c(=O)c(=O)c1N(CC(=O)[O-])Cc1ccccc1	ZINC000027525608	351368405	/nfs/dbraw/zinc/36/84/05/351368405.db2.gz	GWEBWKWCRBAAOJ-UHFFFAOYSA-N	-1	0	260.249	-0.044	10	0		CBAERM
CCC[C@@H](NC(=O)c1ccc(=O)n(C)n1)C(=O)[O-]	ZINC000036836391	351394084	/nfs/dbraw/zinc/39/40/84/351394084.db2.gz	YERUCUUAXYSLLX-MRVPVSSYSA-N	-1	0	253.258	-0.237	10	0		CBAERM
CCC[C@H](NC(=O)CCN1C(=O)CCC1=O)C(=O)[O-]	ZINC000036837365	351394141	/nfs/dbraw/zinc/39/41/41/351394141.db2.gz	MRWZLUNQISHLQB-QMMMGPOBSA-N	-1	0	270.285	-0.105	10	0		CBAERM
CN(C1CCCCC1)S(=O)(=O)N[C@H](CO)C(=O)[O-]	ZINC000037418533	351398047	/nfs/dbraw/zinc/39/80/47/351398047.db2.gz	ZBDPOCJTZROZBG-SECBINFHSA-N	-1	0	280.346	-0.469	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)N1CCOCC1	ZINC000037731437	351402581	/nfs/dbraw/zinc/40/25/81/351402581.db2.gz	CXCHRDCKOQYGHY-UHFFFAOYSA-N	-1	0	261.259	-0.871	10	0		CBAERM
NC(=O)[C@@H](CC(=O)[O-])NS(=O)(=O)c1ccccc1	ZINC000014557738	351340051	/nfs/dbraw/zinc/34/00/51/351340051.db2.gz	KJIXXGXIQKKOAP-MRVPVSSYSA-N	-1	0	272.282	-0.707	10	0		CBAERM
CCOC(=O)Cc1nc2c(nc(N)[nH]c2=O)[n-]c1=O	ZINC000017299741	351346448	/nfs/dbraw/zinc/34/64/48/351346448.db2.gz	WIRZDQXKDYQIEU-UHFFFAOYSA-N	-1	0	265.229	-0.942	10	0		CBAERM
CC(C)S[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000044169058	351443796	/nfs/dbraw/zinc/44/37/96/351443796.db2.gz	OJOYPVVEPQFPPZ-FIJBBSBCSA-N	-1	0	252.288	-0.980	10	0		CBAERM
O=C([O-])[C@@H]1CCC[C@@H](NS(=O)(=O)N2CCOCC2)C1	ZINC000070555848	351639503	/nfs/dbraw/zinc/63/95/03/351639503.db2.gz	ROJXOYIDUJYIEI-NXEZZACHSA-N	-1	0	292.357	-0.204	10	0		CBAERM
Cn1c(=O)cc(N2CCC(C(=O)[O-])CC2)[nH]c1=O	ZINC000070458341	351639840	/nfs/dbraw/zinc/63/98/40/351639840.db2.gz	TYRYUMJSGNJYII-UHFFFAOYSA-N	-1	0	253.258	-0.625	10	0		CBAERM
CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@H]2C(F)F)CC1	ZINC000114596393	351818180	/nfs/dbraw/zinc/81/81/80/351818180.db2.gz	UHBJPNXGJDBGEK-SSDLBLMSSA-N	-1	0	268.285	-0.033	10	0		CBAERM
CC(C)CS(=O)(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000122863039	351853661	/nfs/dbraw/zinc/85/36/61/351853661.db2.gz	ZCCMAGHWIDKYSP-UHFFFAOYSA-N	-1	0	276.318	-0.562	10	0		CBAERM
O=C([O-])Cn1cc(CNC(=O)c2cnsn2)nn1	ZINC000122837392	187055064	/nfs/dbraw/zinc/05/50/64/187055064.db2.gz	UWLHMMZDVWOTJJ-UHFFFAOYSA-N	-1	0	268.258	-0.856	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)NCCCn1cccn1	ZINC000134432927	351906467	/nfs/dbraw/zinc/90/64/67/351906467.db2.gz	ITCIDBWRFDBQMM-UHFFFAOYSA-N	-1	0	299.312	-0.327	10	0		CBAERM
COC[C@H](NC(=O)N1CC[C@H](COC)C1)C(=O)[O-]	ZINC000159502314	351964348	/nfs/dbraw/zinc/96/43/48/351964348.db2.gz	FSDCJOLIMRWSTQ-IUCAKERBSA-N	-1	0	260.290	-0.236	10	0		CBAERM
O=c1[nH]c([O-])c(I)c(=O)[nH]1	ZINC000159854923	351966755	/nfs/dbraw/zinc/96/67/55/351966755.db2.gz	BCCIUMBAWNMFBY-UHFFFAOYSA-N	-1	0	253.983	-0.214	10	0		CBAERM
O=C1NC(=O)c2cc(S(=O)(=O)[N-]n3cnnc3)ccc21	ZINC000226859813	352254141	/nfs/dbraw/zinc/25/41/41/352254141.db2.gz	BONHLMUIWYNIDJ-UHFFFAOYSA-N	-1	0	293.264	-0.906	10	0		CBAERM
Cc1cnn(CCNC(=O)N2CC(C(=O)[O-])C2)c1	ZINC000235937820	352288510	/nfs/dbraw/zinc/28/85/10/352288510.db2.gz	CTBKNNBEJVFKRE-UHFFFAOYSA-N	-1	0	252.274	-0.082	10	0		CBAERM
Cn1nccc1N1CCC[C@@H](NC(=O)CCC(=O)[O-])C1=O	ZINC000262330111	352416255	/nfs/dbraw/zinc/41/62/55/352416255.db2.gz	DWPQSTFNSWNRPD-SECBINFHSA-N	-1	0	294.311	-0.104	10	0		CBAERM
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1	ZINC000262809280	352434875	/nfs/dbraw/zinc/43/48/75/352434875.db2.gz	OXXIDNLNGFJYFO-VGMNWLOBSA-N	-1	0	290.341	-0.753	10	0		CBAERM
Cc1noc(COCC(=O)N2CCOC[C@@H]2CC(=O)[O-])n1	ZINC000263327643	352443304	/nfs/dbraw/zinc/44/33/04/352443304.db2.gz	TXRUYVOKUAWWEZ-VIFPVBQESA-N	-1	0	299.283	-0.403	10	0		CBAERM
C[C@@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])c1cnn(C)c1	ZINC000312868082	352775622	/nfs/dbraw/zinc/77/56/22/352775622.db2.gz	ZMPZMUNVZXKTNZ-ZCFIWIBFSA-N	-1	0	299.312	-0.119	10	0		CBAERM
O=C([N-][C@H]1COC[C@H]1O)C(F)(F)Br	ZINC000307123965	352753575	/nfs/dbraw/zinc/75/35/75/352753575.db2.gz	YAEVJZPFRBPUQE-IUYQGCFVSA-N	-1	0	260.034	-0.150	10	0		CBAERM
CCN(CC(=O)[O-])S(=O)(=O)[C@H]1CCCOC1	ZINC000309535799	352755856	/nfs/dbraw/zinc/75/58/56/352755856.db2.gz	CQSWAWXMKZQDEJ-QMMMGPOBSA-N	-1	0	251.304	-0.098	10	0		CBAERM
CC[C@@H](NS(=O)(=O)[C@@H]1CCCOC1)C(=O)[O-]	ZINC000309541239	352756327	/nfs/dbraw/zinc/75/63/27/352756327.db2.gz	DWRPEPZGJVISCO-HTQZYQBOSA-N	-1	0	251.304	-0.052	10	0		CBAERM
C[C@@H]1[C@H](NC(=O)N(C)CC(=O)[O-])CCS1(=O)=O	ZINC000383925753	353785657	/nfs/dbraw/zinc/78/56/57/353785657.db2.gz	ATIJJWWYGWBVJH-RNFRBKRXSA-N	-1	0	264.303	-0.712	10	0		CBAERM
CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ncc[n-]2)C1	ZINC000383663943	353785957	/nfs/dbraw/zinc/78/59/57/353785957.db2.gz	KCWMSRNXPZZDCP-YUMQZZPRSA-N	-1	0	261.303	-0.820	10	0		CBAERM
CN(CC(=O)[O-])C(=O)NCC1(S(C)(=O)=O)CC1	ZINC000393636751	353793608	/nfs/dbraw/zinc/79/36/08/353793608.db2.gz	XIJFCRXKIBNYCI-UHFFFAOYSA-N	-1	0	264.303	-0.710	10	0		CBAERM
CCCN1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1	ZINC000262882859	137725585	/nfs/dbraw/zinc/72/55/85/137725585.db2.gz	FTSHGIFWQUNNLJ-SNVBAGLBSA-N	-1	0	294.373	-0.557	10	0		CBAERM
Cn1cc(C(=O)[O-])c(COCCN2CCOCC2)n1	ZINC000575440953	354936292	/nfs/dbraw/zinc/93/62/92/354936292.db2.gz	HHPDBRIKRJTZQG-UHFFFAOYSA-N	-1	0	269.301	-0.033	10	0		CBAERM
O=C([O-])COCCCN1C[C@@H]2C[NH2+]CCN2C1=O	ZINC000584591368	355032991	/nfs/dbraw/zinc/03/29/91/355032991.db2.gz	RDRDBLUZEWGFGX-VIFPVBQESA-N	-1	0	257.290	-0.813	10	0		CBAERM
NS(=O)(=O)N1CCO[C@H](c2cccc(C(=O)[O-])c2)C1	ZINC000616644105	356106230	/nfs/dbraw/zinc/10/62/30/356106230.db2.gz	NYHMQBSSACETPN-JTQLQIEISA-N	-1	0	286.309	-0.038	10	0		CBAERM
CC1(C)O[C@@H]2[C@H](O1)[C@H](C(=O)[O-])O[C@@H]2n1ccc(=O)[nH]c1=O	ZINC000616576601	356100681	/nfs/dbraw/zinc/10/06/81/356100681.db2.gz	AOCSTLJNMKLXIP-KDXUFGMBSA-N	-1	0	298.251	-0.549	10	0		CBAERM
C[C@H](CN(C)C(=O)N[C@H]1CCCN(C)C1=O)C(=O)[O-]	ZINC000626776113	356548523	/nfs/dbraw/zinc/54/85/23/356548523.db2.gz	HLRKTXQBAHUXFT-BDAKNGLRSA-N	-1	0	271.317	-0.031	10	0		CBAERM
CCC[C@H](NC(=O)C(=O)c1cnn(C)c1)C(=O)[O-]	ZINC000185024136	189402114	/nfs/dbraw/zinc/40/21/14/189402114.db2.gz	JHZQAZQRHNTJPS-QMMMGPOBSA-N	-1	0	253.258	-0.028	10	0		CBAERM
CO[C@H](C)CS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000263559589	294286524	/nfs/dbraw/zinc/28/65/24/294286524.db2.gz	QMIOBIGUXRUPOZ-SFYZADRCSA-N	-1	0	251.304	-0.100	10	0		CBAERM
CO[C@@H](CNC(=O)c1ccc(-n2cnnn2)cc1)C(=O)[O-]	ZINC000227275029	189782646	/nfs/dbraw/zinc/78/26/46/189782646.db2.gz	FWOIBSBAWHXKEZ-JTQLQIEISA-N	-1	0	291.267	-0.508	10	0		CBAERM
CO[C@@H](CNC(=O)c1ccc(CNC(N)=O)cc1)C(=O)[O-]	ZINC000227272321	189782827	/nfs/dbraw/zinc/78/28/27/189782827.db2.gz	WKDUCXMWPKVFOV-JTQLQIEISA-N	-1	0	295.295	-0.316	10	0		CBAERM
C[C@@H]1C[C@@H](O)CN(C(=O)NCCOCC(=O)[O-])C1	ZINC000401715131	373589285	/nfs/dbraw/zinc/58/92/85/373589285.db2.gz	WEYIHPQFKSPUNS-RKDXNWHRSA-N	-1	0	260.290	-0.500	10	0		CBAERM
CO[C@@]1(C(=O)N2CCC[C@@H](c3nnn[n-]3)C2)CCOC1	ZINC000530453966	374082914	/nfs/dbraw/zinc/08/29/14/374082914.db2.gz	HARQKTJZRXBLJU-SKDRFNHKSA-N	-1	0	281.316	-0.289	10	0		CBAERM
CCOC(=O)[C@H](CC(=O)CO)[N-]C(=O)C(F)(F)F	ZINC000584658526	374376581	/nfs/dbraw/zinc/37/65/81/374376581.db2.gz	BGANAKYVTSJQCA-LURJTMIESA-N	-1	0	271.191	-0.452	10	0		CBAERM
O=C([O-])[C@H]1Cn2cnnc2CN1C(=O)[C@H]1CCCS1	ZINC000643857276	374453446	/nfs/dbraw/zinc/45/34/46/374453446.db2.gz	VJDCIZLMNSEWFL-HTQZYQBOSA-N	-1	0	282.325	-0.031	10	0		CBAERM
C[C@@H]1CC[C@H](C(=O)N2Cc3nncn3C[C@@H]2C(=O)[O-])O1	ZINC000643859026	374453870	/nfs/dbraw/zinc/45/38/70/374453870.db2.gz	UPUGORHBDIGUOE-IWSPIJDZSA-N	-1	0	280.284	-0.359	10	0		CBAERM
COC[C@]1(C(=O)[O-])CCCN1C(=O)Cn1cccn1	ZINC000643852757	374454305	/nfs/dbraw/zinc/45/43/05/374454305.db2.gz	KSRRJQIRIGIALX-LBPRGKRZSA-N	-1	0	267.285	-0.025	10	0		CBAERM
NC(=O)[C@H]1CN(C(=O)Cc2cccc(C(=O)[O-])c2)CCO1	ZINC000262095569	190048069	/nfs/dbraw/zinc/04/80/69/190048069.db2.gz	CZTSAGVMBGKKRL-LLVKDONJSA-N	-1	0	292.291	-0.360	10	0		CBAERM
CCC[C@@H](NC(=O)c1cn(C)c(=O)[nH]c1=O)C(=O)[O-]	ZINC000262243469	190051303	/nfs/dbraw/zinc/05/13/03/190051303.db2.gz	BXMKCRQLPDMTCQ-SSDOTTSWSA-N	-1	0	269.257	-0.531	10	0		CBAERM
CCC[C@H](NC(=O)CN1CCN(CC)C(=O)C1=O)C(=O)[O-]	ZINC000262319888	190052588	/nfs/dbraw/zinc/05/25/88/190052588.db2.gz	VJSODEQOJZXNLH-VIFPVBQESA-N	-1	0	299.327	-0.953	10	0		CBAERM
CCCC[C@@H](NC(=O)CN1C(=O)C(=O)N(C)C1=O)C(=O)[O-]	ZINC000262304090	190053232	/nfs/dbraw/zinc/05/32/32/190053232.db2.gz	QXEUIWIHFIUDBS-SSDOTTSWSA-N	-1	0	299.283	-0.833	10	0		CBAERM
Cc1oc(CN(C)C(=O)Cn2cnnn2)cc1C(=O)[O-]	ZINC000262439228	190054832	/nfs/dbraw/zinc/05/48/32/190054832.db2.gz	FZRSHKARZCCALE-UHFFFAOYSA-N	-1	0	279.256	-0.069	10	0		CBAERM
O=C([O-])[C@@H](CF)NC(=O)Cn1c(=O)[nH]c2ccccc21	ZINC000262864821	190064177	/nfs/dbraw/zinc/06/41/77/190064177.db2.gz	FMEVAMKNQNYFFT-MRVPVSSYSA-N	-1	0	281.243	-0.132	10	0		CBAERM
[NH3+]CCC[C@@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001529264	169711549	/nfs/dbraw/zinc/71/15/49/169711549.db2.gz	UXZAXFPFSQRZOZ-RNFRBKRXSA-N	-1	0	262.262	-0.914	10	0	endogenous,in-man	CBAERM
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004762009	170013215	/nfs/dbraw/zinc/01/32/15/170013215.db2.gz	JXWLMUIXUXLIJR-WDEREUQCSA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
COc1cccc(NC(=O)c2nnn[n-]2)c1C(N)=O	ZINC000005640604	170123210	/nfs/dbraw/zinc/12/32/10/170123210.db2.gz	PQIGONQNHPCLBB-UHFFFAOYSA-N	-1	0	262.229	-0.441	10	0		CBAERM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NN1CCOCC1	ZINC000005898104	170152072	/nfs/dbraw/zinc/15/20/72/170152072.db2.gz	KPQSGNCQLYCQKR-RCWTZXSCSA-N	-1	0	266.297	-0.127	10	0		CBAERM
[NH3+]CCC[C@H]([NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000006360467	170195274	/nfs/dbraw/zinc/19/52/74/170195274.db2.gz	UXZAXFPFSQRZOZ-BQBZGAKWSA-N	-1	0	262.262	-0.914	10	0	endogenous,in-man	CBAERM
CC(C)[C@H](NC(=O)NCCN1CCOCC1)C(=O)[O-]	ZINC000006564148	170213642	/nfs/dbraw/zinc/21/36/42/170213642.db2.gz	NLPMUULWYXFSSZ-JTQLQIEISA-N	-1	0	273.333	-0.273	10	0		CBAERM
C[C@@H](C(=O)[N-]S(C)(=O)=O)N1C(=O)c2ccccc2C1=O	ZINC000009915878	170390869	/nfs/dbraw/zinc/39/08/69/170390869.db2.gz	CGLXOHVXHXCTQM-ZETCQYMHSA-N	-1	0	296.304	-0.253	10	0		CBAERM
O=C([O-])C1CCN(CC(=O)Nc2nc[nH]n2)CC1	ZINC000010150425	170398416	/nfs/dbraw/zinc/39/84/16/170398416.db2.gz	BDSDPSVTVNYQRF-UHFFFAOYSA-N	-1	0	253.262	-0.460	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)CC(F)(F)F)C(=O)[O-]	ZINC000019413296	170790423	/nfs/dbraw/zinc/79/04/23/170790423.db2.gz	DIZVJRPUORLQGV-YFKPBYRVSA-N	-1	0	291.247	-0.057	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CCn1ccnc1	ZINC000019441572	170802904	/nfs/dbraw/zinc/80/29/04/170802904.db2.gz	LRPGULSPWFHYOH-BDAKNGLRSA-N	-1	0	253.258	-0.680	10	0		CBAERM
CC(C)NC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020209318	171073320	/nfs/dbraw/zinc/07/33/20/171073320.db2.gz	QAKCQEWVVYIFBI-SSDOTTSWSA-N	-1	0	266.319	-0.418	10	0		CBAERM
Cn1cc(Cl)cc1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000020215105	171077478	/nfs/dbraw/zinc/07/74/78/171077478.db2.gz	IADZUPFSCVINMS-ZCFIWIBFSA-N	-1	0	273.676	-0.263	10	0		CBAERM
C[C@H]1CN(C(=O)NC(=O)/C=C/C(=O)[O-])C[C@H](C)O1	ZINC000020218209	171081468	/nfs/dbraw/zinc/08/14/68/171081468.db2.gz	ZECWRWYUMDJJCJ-HENSLRDNSA-N	-1	0	256.258	-0.027	10	0		CBAERM
O=C([O-])C1CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)CC1	ZINC000020244587	171097563	/nfs/dbraw/zinc/09/75/63/171097563.db2.gz	HZKNNAMARKRAAS-UHFFFAOYSA-N	-1	0	267.241	-1.000	10	0		CBAERM
O=C([O-])[C@@H]1CCCN(C(=O)c2c[nH]c(=O)[nH]c2=O)C1	ZINC000020244605	171097949	/nfs/dbraw/zinc/09/79/49/171097949.db2.gz	VCHHDSNSMKVQCB-ZCFIWIBFSA-N	-1	0	267.241	-1.000	10	0		CBAERM
O=C([O-])CS(=O)(=O)N1CCN(c2nccs2)CC1	ZINC000020245274	171098618	/nfs/dbraw/zinc/09/86/18/171098618.db2.gz	KQUQSSFMKVDAIN-UHFFFAOYSA-N	-1	0	291.354	-0.321	10	0		CBAERM
O=C([O-])CS(=O)(=O)N1CCCC[C@H]1CCO	ZINC000020245189	171098821	/nfs/dbraw/zinc/09/88/21/171098821.db2.gz	AEZZLPRXLIBXNA-QMMMGPOBSA-N	-1	0	251.304	-0.362	10	0		CBAERM
Cc1nnsc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000020250591	171103455	/nfs/dbraw/zinc/10/34/55/171103455.db2.gz	OFESHKKSOAJZJH-WDSKDSINSA-N	-1	0	257.271	-0.493	10	0		CBAERM
Cc1noc(C)c1S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000020255036	171108612	/nfs/dbraw/zinc/10/86/12/171108612.db2.gz	YWRKPWJWOKUBOT-FSPLSTOPSA-N	-1	0	278.286	-0.596	10	0		CBAERM
Cn1ncc(C(=O)[O-])c1NS(=O)(=O)N1CCOCC1	ZINC000020255399	171109497	/nfs/dbraw/zinc/10/94/97/171109497.db2.gz	MKEWOLYMBCWARZ-UHFFFAOYSA-N	-1	0	290.301	-0.893	10	0		CBAERM
CSCC[C@@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)[O-]	ZINC000020258267	171113290	/nfs/dbraw/zinc/11/32/90/171113290.db2.gz	RTMBRMPUWMGUII-RXMQYKEDSA-N	-1	0	259.287	-0.361	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1C(=O)c1c[nH]c(=O)cn1	ZINC000020258902	171114206	/nfs/dbraw/zinc/11/42/06/171114206.db2.gz	GCIDCPACBOWSOG-MRVPVSSYSA-N	-1	0	251.242	-0.151	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)Cn1cccn1	ZINC000020258421	171114442	/nfs/dbraw/zinc/11/44/42/171114442.db2.gz	RTGAHVFNAWGUJT-SECBINFHSA-N	-1	0	263.257	-0.582	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@@H](C)n2cncn2)C1	ZINC000020259817	171115789	/nfs/dbraw/zinc/11/57/89/171115789.db2.gz	MPJFMJHWXYDHJU-IWSPIJDZSA-N	-1	0	268.273	-0.460	10	0		CBAERM
O=C([O-])[C@@H]1CSCN1C(=O)CN1CCCC1=O	ZINC000020259782	171115964	/nfs/dbraw/zinc/11/59/64/171115964.db2.gz	BDCNBSZPRZUDOT-ZETCQYMHSA-N	-1	0	258.299	-0.405	10	0		CBAERM
C[C@@H](C(=O)N1CSC[C@H]1C(=O)[O-])n1cncn1	ZINC000020259762	171115967	/nfs/dbraw/zinc/11/59/67/171115967.db2.gz	BWQZMMKTFOIHED-BQBZGAKWSA-N	-1	0	256.287	-0.175	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2cccn2)C1	ZINC000020259838	171116097	/nfs/dbraw/zinc/11/60/97/171116097.db2.gz	YSLUHECHUNUQGI-DTWKUNHWSA-N	-1	0	253.258	-0.416	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CN2CCCC2=O)C1	ZINC000020259848	171116195	/nfs/dbraw/zinc/11/61/95/171116195.db2.gz	SARGYAAFHMIFPO-IUCAKERBSA-N	-1	0	270.285	-0.691	10	0		CBAERM
O=C([O-])C=C1CC(=O)N([C@@H]2CCS(=O)(=O)C2)N1	ZINC000020268207	171124013	/nfs/dbraw/zinc/12/40/13/171124013.db2.gz	WTSPVFWJQKNPQD-SSDOTTSWSA-N	-1	0	260.271	-0.764	10	0		CBAERM
O=C([O-])[C@@H](CO)NC(=O)c1ccc2c(c1)OCCO2	ZINC000020307045	171143019	/nfs/dbraw/zinc/14/30/19/171143019.db2.gz	ULBUXWLYDBQMSI-MRVPVSSYSA-N	-1	0	267.237	-0.367	10	0		CBAERM
CCCNC(=O)[C@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421347	171186752	/nfs/dbraw/zinc/18/67/52/171186752.db2.gz	GUBJLQBVOMFCSI-BQBZGAKWSA-N	-1	0	251.304	-0.211	10	0		CBAERM
COCCCNC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421020	171186955	/nfs/dbraw/zinc/18/69/55/171186955.db2.gz	WQIXVIISQACNKT-SSDOTTSWSA-N	-1	0	267.303	-0.973	10	0		CBAERM
COCCNC(=O)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421434	171187086	/nfs/dbraw/zinc/18/70/86/171187086.db2.gz	OCVLEFNOYKOJJD-RNFRBKRXSA-N	-1	0	267.303	-0.975	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)Cc1ccc(O)cc1	ZINC000020426106	171192909	/nfs/dbraw/zinc/19/29/09/171192909.db2.gz	TWOUPRRZMZXTNK-QWRGUYRKSA-N	-1	0	265.265	-0.019	10	0		CBAERM
NS(=O)(=O)c1cccc(-n2nn[n-]c2=S)c1	ZINC000020587579	171259516	/nfs/dbraw/zinc/25/95/16/171259516.db2.gz	KKIIYLDFWLQFLN-UHFFFAOYSA-N	-1	0	257.300	-0.402	10	0		CBAERM
Cn1nnnc1SCCn1cc(C(=O)[O-])nn1	ZINC000020596575	171265592	/nfs/dbraw/zinc/26/55/92/171265592.db2.gz	KBBKYVJVWBHORM-UHFFFAOYSA-N	-1	0	255.263	-0.708	10	0		CBAERM
Cn1cnnc1SCCn1cc(C(=O)[O-])nn1	ZINC000020596572	171265597	/nfs/dbraw/zinc/26/55/97/171265597.db2.gz	IDZNRCTZAOXFHJ-UHFFFAOYSA-N	-1	0	254.275	-0.103	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1cccc(F)c1)C(=O)[O-]	ZINC000021959435	171342374	/nfs/dbraw/zinc/34/23/74/171342374.db2.gz	WDWTYHMXBWQVIC-HZGVNTEJSA-N	-1	0	277.273	-0.062	10	0		CBAERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000021963989	171342982	/nfs/dbraw/zinc/34/29/82/171342982.db2.gz	NCPJGXUIUISJJW-CBAPKCEASA-N	-1	0	259.283	-0.201	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1c1nnnn1-c1ccccc1	ZINC000022162887	171364782	/nfs/dbraw/zinc/36/47/82/171364782.db2.gz	JRLIBBGQBSSJPT-VHSXEESVSA-N	-1	0	275.268	-0.314	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)[O-]	ZINC000022171709	171368370	/nfs/dbraw/zinc/36/83/70/171368370.db2.gz	CXLWMJHHZGVDJT-SSDLBLMSSA-N	-1	0	255.226	-0.338	10	0		CBAERM
CSCC[C@@H](NC(=O)NCC(=O)N(C)C)C(=O)[O-]	ZINC000022222045	171378946	/nfs/dbraw/zinc/37/89/46/171378946.db2.gz	ZYFJIMWDXVSECH-SSDOTTSWSA-N	-1	0	277.346	-0.420	10	0		CBAERM
CCNC(=O)CNS(=O)(=O)c1ccsc1C(=O)[O-]	ZINC000035149745	172012040	/nfs/dbraw/zinc/01/20/40/172012040.db2.gz	MARFXGLSXIAWIY-UHFFFAOYSA-N	-1	0	292.338	-0.139	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1CC(=O)N1CCOC1=O	ZINC000035297892	172110646	/nfs/dbraw/zinc/11/06/46/172110646.db2.gz	ZTSVXFQTSLFNQG-MRVPVSSYSA-N	-1	0	256.258	-0.096	10	0		CBAERM
COCCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)[O-]	ZINC000035302028	172116251	/nfs/dbraw/zinc/11/62/51/172116251.db2.gz	FCMGYOOTQVUCNY-QMMMGPOBSA-N	-1	0	273.289	-0.992	10	0		CBAERM
COC(=O)[C@H](NS(=O)(=O)CCC(=O)[O-])C(C)C	ZINC000035346597	172139055	/nfs/dbraw/zinc/13/90/55/172139055.db2.gz	CKWRILCWEZGHDC-MRVPVSSYSA-N	-1	0	267.303	-0.422	10	0		CBAERM
CNC(=O)CNC(=O)c1ccc(C(=O)[O-])c(C)n1	ZINC000035347783	172141005	/nfs/dbraw/zinc/14/10/05/172141005.db2.gz	DUVCRAJVOKBPBC-UHFFFAOYSA-N	-1	0	251.242	-0.436	10	0		CBAERM
Cc1ccc(C(=O)NCC(=O)NCC(=O)[O-])n1C	ZINC000035384206	172166634	/nfs/dbraw/zinc/16/66/34/172166634.db2.gz	WJEGBQZJABOORL-UHFFFAOYSA-N	-1	0	253.258	-0.736	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1cc(C2CC2)on1	ZINC000035384030	172166651	/nfs/dbraw/zinc/16/66/51/172166651.db2.gz	XTIQEPKXJHRZEO-UHFFFAOYSA-N	-1	0	267.241	-0.517	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)CC[C@@H]1CCCO1	ZINC000035383604	172166733	/nfs/dbraw/zinc/16/67/33/172166733.db2.gz	OSHMPEKJERUEMU-QMMMGPOBSA-N	-1	0	258.274	-0.737	10	0		CBAERM
CS(=O)(=O)c1ccccc1NCC(=O)NCC(=O)[O-]	ZINC000035384685	172167083	/nfs/dbraw/zinc/16/70/83/172167083.db2.gz	CNEBFZKVZBJUJV-UHFFFAOYSA-N	-1	0	286.309	-0.297	10	0		CBAERM
Cc1ccc(C(=O)NCC(=O)NCC(=O)[O-])cn1	ZINC000035384400	172167431	/nfs/dbraw/zinc/16/74/31/172167431.db2.gz	OTZDLCNUDHOZCC-UHFFFAOYSA-N	-1	0	251.242	-0.679	10	0		CBAERM
CC[C@H](NC(=O)Cn1nnc(-c2ccco2)n1)C(=O)[O-]	ZINC000035408441	172178680	/nfs/dbraw/zinc/17/86/80/172178680.db2.gz	OJOGLDBGVKWLDV-ZETCQYMHSA-N	-1	0	279.256	-0.088	10	0		CBAERM
O=C([O-])c1c(N2CCNC(=O)C2)nc2ccccn21	ZINC000035433259	172201518	/nfs/dbraw/zinc/20/15/18/172201518.db2.gz	JXTOEUNSKFNFES-UHFFFAOYSA-N	-1	0	260.253	-0.031	10	0		CBAERM
Cc1oc(C)c(S(=O)(=O)NCCO)c1C(=O)[O-]	ZINC000035598645	172287740	/nfs/dbraw/zinc/28/77/40/172287740.db2.gz	MTGBRQIRVDDLGH-UHFFFAOYSA-N	-1	0	263.271	-0.135	10	0		CBAERM
O=C([O-])c1ccc(CS(=O)(=O)NCCO)cc1	ZINC000035598637	172287925	/nfs/dbraw/zinc/28/79/25/172287925.db2.gz	GYAZMQHAYUNLCW-UHFFFAOYSA-N	-1	0	259.283	-0.204	10	0		CBAERM
CC[C@@H](CO)NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000035600627	172289384	/nfs/dbraw/zinc/28/93/84/172289384.db2.gz	BKVFAWNVRWJYPU-LURJTMIESA-N	-1	0	262.287	-0.238	10	0		CBAERM
O=C([O-])Cn1cc(S(=O)(=O)NCC(F)(F)F)cn1	ZINC000035651735	172328291	/nfs/dbraw/zinc/32/82/91/172328291.db2.gz	FOUGNWXCHLNHNS-UHFFFAOYSA-N	-1	0	287.219	-0.192	10	0		CBAERM
O=C([O-])CCn1cc(S(=O)(=O)NC2CC2)cn1	ZINC000035658788	172333796	/nfs/dbraw/zinc/33/37/96/172333796.db2.gz	IHEXDSSDMFIVRI-UHFFFAOYSA-N	-1	0	259.287	-0.202	10	0		CBAERM
Cc1nn(CCC(=O)[O-])c(C)c1S(=O)(=O)NCCO	ZINC000035659072	172334716	/nfs/dbraw/zinc/33/47/16/172334716.db2.gz	MWQPUJHZZNCILN-UHFFFAOYSA-N	-1	0	291.329	-0.755	10	0		CBAERM
COCCCNS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035658977	172334944	/nfs/dbraw/zinc/33/49/44/172334944.db2.gz	FDXCPBVSOFHREZ-UHFFFAOYSA-N	-1	0	291.329	-0.327	10	0		CBAERM
C[C@@H](CO)NS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035659089	172335412	/nfs/dbraw/zinc/33/54/12/172335412.db2.gz	RTXYGELJLIPQGT-ZETCQYMHSA-N	-1	0	277.302	-0.983	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)c1cnns1	ZINC000035687502	172354919	/nfs/dbraw/zinc/35/49/19/172354919.db2.gz	UZPLVXJKUVVWKG-ZCFIWIBFSA-N	-1	0	267.270	-0.313	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cnsn2)C1	ZINC000035687440	172355078	/nfs/dbraw/zinc/35/50/78/172355078.db2.gz	UUKYGZAISJUKPW-VDTYLAMSSA-N	-1	0	257.271	-0.148	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2cnns2)C1	ZINC000035687570	172356287	/nfs/dbraw/zinc/35/62/87/172356287.db2.gz	BREPOBOAVJNMPM-PHDIDXHHSA-N	-1	0	257.271	-0.148	10	0		CBAERM
O=C([O-])CCCCC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000035721432	172376798	/nfs/dbraw/zinc/37/67/98/172376798.db2.gz	IOAJHVXUHOOGMI-MRVPVSSYSA-N	-1	0	263.315	-0.065	10	0		CBAERM
CC(C)N(CC(N)=O)S(=O)(=O)c1ccc(C(=O)[O-])o1	ZINC000036133129	172455578	/nfs/dbraw/zinc/45/55/78/172455578.db2.gz	SKXKEDPFTRFPNE-UHFFFAOYSA-N	-1	0	290.297	-0.138	10	0		CBAERM
CCC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000036837380	172740831	/nfs/dbraw/zinc/74/08/31/172740831.db2.gz	XGSQMZDVXQIWLQ-SFYZADRCSA-N	-1	0	263.315	-0.209	10	0		CBAERM
NC(=O)CS(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000036893987	172786091	/nfs/dbraw/zinc/78/60/91/172786091.db2.gz	GASMQIWOPBRJLN-UHFFFAOYSA-N	-1	0	261.230	-0.217	10	0		CBAERM
O=C([O-])CCSCC(=O)NC(=O)CN1CCCC1=O	ZINC000037406379	173182474	/nfs/dbraw/zinc/18/24/74/173182474.db2.gz	NWFWVLIXXCBBEA-UHFFFAOYSA-N	-1	0	288.325	-0.541	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc(Cl)nc1)C(=O)[O-]	ZINC000037411391	173187877	/nfs/dbraw/zinc/18/78/77/173187877.db2.gz	UVWGDYHTDAKJMG-ZCFIWIBFSA-N	-1	0	271.660	-0.207	10	0		CBAERM
C[C@H](SCC(=O)N1CCC[C@H](C(N)=O)C1)C(=O)[O-]	ZINC000037417449	173194591	/nfs/dbraw/zinc/19/45/91/173194591.db2.gz	VJSCYKSNLCYNIR-YUMQZZPRSA-N	-1	0	274.342	-0.083	10	0		CBAERM
C[C@@H](O)[C@H](NS(=O)(=O)N(C)C1CCCCC1)C(=O)[O-]	ZINC000037418436	173195263	/nfs/dbraw/zinc/19/52/63/173195263.db2.gz	RWTJOAYZMYANHP-SCZZXKLOSA-N	-1	0	294.373	-0.081	10	0		CBAERM
CC(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1	ZINC000037431517	173202083	/nfs/dbraw/zinc/20/20/83/173202083.db2.gz	VMCAWVXXRKRBLC-XCBNKYQSSA-N	-1	0	272.301	-0.805	10	0		CBAERM
CC(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1	ZINC000037431516	173202181	/nfs/dbraw/zinc/20/21/81/173202181.db2.gz	VMCAWVXXRKRBLC-XVKPBYJWSA-N	-1	0	272.301	-0.805	10	0		CBAERM
CN(C)C(=O)N1CCC[C@@H](C(=O)NCCC(=O)[O-])C1	ZINC000037433849	173204532	/nfs/dbraw/zinc/20/45/32/173204532.db2.gz	HMDSHHJKXNNWJX-SECBINFHSA-N	-1	0	271.317	-0.029	10	0		CBAERM
CCc1c(C(=O)N[C@@H](C)C(=O)[O-])cnc2ncnn21	ZINC000037434622	173204861	/nfs/dbraw/zinc/20/48/61/173204861.db2.gz	WLLUWFFQQRNAOC-LURJTMIESA-N	-1	0	263.257	-0.110	10	0		CBAERM
C[C@@H](NC(=O)[C@@H](NC(N)=O)c1ccccc1)C(=O)[O-]	ZINC000037434607	173205196	/nfs/dbraw/zinc/20/51/96/173205196.db2.gz	BITIJACQQDXRHC-APPZFPTMSA-N	-1	0	265.269	-0.015	10	0		CBAERM
C[C@@H](NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1)C(=O)[O-]	ZINC000037434753	173205566	/nfs/dbraw/zinc/20/55/66/173205566.db2.gz	AXNSQKZCWOSSHK-VXNVDRBHSA-N	-1	0	254.286	-0.166	10	0		CBAERM
COc1ncccc1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000037449346	173216767	/nfs/dbraw/zinc/21/67/67/173216767.db2.gz	JGTIEDINGVDHCA-IONNQARKSA-N	-1	0	266.253	-0.250	10	0		CBAERM
Cn1ccc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])cc1=O	ZINC000037449799	173216797	/nfs/dbraw/zinc/21/67/97/173216797.db2.gz	HPKZZIHOFYHXQM-RKDXNWHRSA-N	-1	0	266.253	-0.955	10	0		CBAERM
Cn1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])cc1=O	ZINC000037449800	173216852	/nfs/dbraw/zinc/21/68/52/173216852.db2.gz	HPKZZIHOFYHXQM-DTWKUNHWSA-N	-1	0	266.253	-0.955	10	0		CBAERM
COc1ncccc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000037449348	173216983	/nfs/dbraw/zinc/21/69/83/173216983.db2.gz	JGTIEDINGVDHCA-CBAPKCEASA-N	-1	0	266.253	-0.250	10	0		CBAERM
NC(=O)Nc1ccc(C(=O)N[C@H](CO)C(=O)[O-])cc1	ZINC000037451415	173217226	/nfs/dbraw/zinc/21/72/26/173217226.db2.gz	PCDOAPARJQYDAM-MRVPVSSYSA-N	-1	0	267.241	-0.648	10	0		CBAERM
Cc1[nH]c(=O)sc1S(=O)(=O)N[C@H](C)CC(=O)[O-]	ZINC000037463878	173225280	/nfs/dbraw/zinc/22/52/80/173225280.db2.gz	IGCNUVAFOPHOEQ-SCSAIBSYSA-N	-1	0	280.327	-0.114	10	0		CBAERM
O=C([O-])c1ccccc1C(=O)N(CCO)CCO	ZINC000037494459	173234182	/nfs/dbraw/zinc/23/41/82/173234182.db2.gz	POVYRDDXMXYEJS-UHFFFAOYSA-N	-1	0	253.254	-0.188	10	0		CBAERM
C[C@@H](C(N)=O)S(=O)(=O)[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000037527667	173251613	/nfs/dbraw/zinc/25/16/13/173251613.db2.gz	IMOVQIKLOOVJGF-WCBMZHEXSA-N	-1	0	285.321	-0.029	10	0		CBAERM
CNC(=O)CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000037527597	173251921	/nfs/dbraw/zinc/25/19/21/173251921.db2.gz	VNKQYNITOQBDSF-JTQLQIEISA-N	-1	0	285.321	-0.157	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)N1CCC[C@@H](CO)C1	ZINC000037732095	173652854	/nfs/dbraw/zinc/65/28/54/173652854.db2.gz	LNSFBBMKFMNIRK-SSDOTTSWSA-N	-1	0	289.313	-0.499	10	0		CBAERM
C[C@@](NS(=O)(=O)c1cn[nH]c1)(C(=O)[O-])C1CC1	ZINC000037744850	173667536	/nfs/dbraw/zinc/66/75/36/173667536.db2.gz	QLRIIFXUZMLUKL-VIFPVBQESA-N	-1	0	259.287	-0.059	10	0		CBAERM
CCN(CC)C(=O)CCNS(=O)(=O)CC(=O)[O-]	ZINC000037752366	173675772	/nfs/dbraw/zinc/67/57/72/173675772.db2.gz	OGQUUNMXHOXRDR-UHFFFAOYSA-N	-1	0	266.319	-0.751	10	0		CBAERM
C[C@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000037835207	173792733	/nfs/dbraw/zinc/79/27/33/173792733.db2.gz	NUAQFEHULIPJLA-MAUMQABQSA-N	-1	0	254.286	-0.181	10	0		CBAERM
CCCN(CCO)S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000037836873	173794856	/nfs/dbraw/zinc/79/48/56/173794856.db2.gz	ZFXOSCSFNJRIOD-UHFFFAOYSA-N	-1	0	294.373	-0.268	10	0		CBAERM
Nc1cc(C(=O)[O-])ccc1NCCS(N)(=O)=O	ZINC000037931023	173869666	/nfs/dbraw/zinc/86/96/66/173869666.db2.gz	ANKHCMVSFLSVFQ-UHFFFAOYSA-N	-1	0	259.287	-0.333	10	0		CBAERM
CCN(CC(=O)[O-])C(=O)CN(C)c1ncccn1	ZINC000038015534	173988531	/nfs/dbraw/zinc/98/85/31/173988531.db2.gz	LQCHZPZZLWJEKE-UHFFFAOYSA-N	-1	0	252.274	-0.154	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)c1ccc(=O)n(C)n1	ZINC000038022760	174004573	/nfs/dbraw/zinc/00/45/73/174004573.db2.gz	OLUDKKJGBDQGTR-UHFFFAOYSA-N	-1	0	253.258	-0.283	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000038023190	174004836	/nfs/dbraw/zinc/00/48/36/174004836.db2.gz	WXIJYIKESPCTIQ-UHFFFAOYSA-N	-1	0	255.230	-1.000	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)Cn2cccnc2=O)cn1	ZINC000038029872	174020993	/nfs/dbraw/zinc/02/09/93/174020993.db2.gz	ZGLFQGBYXDBAHD-UHFFFAOYSA-N	-1	0	277.240	-0.837	10	0		CBAERM
O=C(CN1C(=O)CNC1=O)N[C@H](C(=O)[O-])C1CCCCC1	ZINC000038036456	174036025	/nfs/dbraw/zinc/03/60/25/174036025.db2.gz	HEJADYUKDXBRDT-NSHDSACASA-N	-1	0	297.311	-0.312	10	0		CBAERM
C[C@@H]1CC(=O)N([C@@H](CCS(C)(=O)=O)C(=O)[O-])C1=O	ZINC000038051852	174063273	/nfs/dbraw/zinc/06/32/73/174063273.db2.gz	KSJAJCNTONKKCW-RQJHMYQMSA-N	-1	0	277.298	-0.731	10	0		CBAERM
Cc1oc(CNC(=O)[C@@H](C)NC(N)=O)cc1C(=O)[O-]	ZINC000038059814	174070287	/nfs/dbraw/zinc/07/02/87/174070287.db2.gz	FWAZOWTUPZUPJC-RXMQYKEDSA-N	-1	0	269.257	-0.041	10	0		CBAERM
O=C([O-])CCCC(=O)NC(=O)NC[C@H]1COCCO1	ZINC000038063162	174074815	/nfs/dbraw/zinc/07/48/15/174074815.db2.gz	AWYBDCAKBFPZFR-QMMMGPOBSA-N	-1	0	274.273	-0.518	10	0		CBAERM
O=C([O-])[C@H]1C[C@H]1C(=O)NC[C@@H]1CCS(=O)(=O)C1	ZINC000038082532	174091730	/nfs/dbraw/zinc/09/17/30/174091730.db2.gz	DEUOTLYBIWXAKA-RNJXMRFFSA-N	-1	0	261.299	-0.742	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)c1cc(F)ccc1N)C(=O)[O-]	ZINC000040479046	174283669	/nfs/dbraw/zinc/28/36/69/174283669.db2.gz	YBHXBLLBPQWSPC-SECBINFHSA-N	-1	0	283.259	-0.144	10	0		CBAERM
O=C([O-])[C@@H]1CC(=O)N(CC(=O)N2CCCCC2)C1	ZINC000040543864	174323989	/nfs/dbraw/zinc/32/39/89/174323989.db2.gz	SRUACSOXJBAXTJ-SECBINFHSA-N	-1	0	254.286	-0.068	10	0		CBAERM
Cc1cnc(NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])s1	ZINC000040550210	174327376	/nfs/dbraw/zinc/32/73/76/174327376.db2.gz	XTGFEGVIMHAKAV-YFKPBYRVSA-N	-1	0	272.286	-0.098	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NCc1cn[nH]c1	ZINC000042357021	174695110	/nfs/dbraw/zinc/69/51/10/174695110.db2.gz	JYLPGDHLAFRWOM-SFYZADRCSA-N	-1	0	254.246	-0.861	10	0		CBAERM
NC(=O)[C@@H]1CCCCN1C(=O)N(CC(=O)[O-])C1CC1	ZINC000042407270	174713343	/nfs/dbraw/zinc/71/33/43/174713343.db2.gz	AMWDOYMFLLYQTB-VIFPVBQESA-N	-1	0	269.301	-0.005	10	0		CBAERM
CNC(=O)[C@H]1CCCCN1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000042425848	174725292	/nfs/dbraw/zinc/72/52/92/174725292.db2.gz	YKAUDDDLKNMXBN-JGVFFNPUSA-N	-1	0	257.290	-0.230	10	0		CBAERM
CCCN(CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)[O-]	ZINC000042426036	174725966	/nfs/dbraw/zinc/72/59/66/174725966.db2.gz	ZYSQWXNTVXZJKJ-MRVPVSSYSA-N	-1	0	259.306	-0.031	10	0		CBAERM
COC(=O)C1CCN(S(=O)(=O)[C@H](C)C(=O)[O-])CC1	ZINC000042521795	174773103	/nfs/dbraw/zinc/77/31/03/174773103.db2.gz	LOAGBKMECQFZOL-SSDOTTSWSA-N	-1	0	279.314	-0.326	10	0		CBAERM
CNC(=O)[C@H]1CCCCN1S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000042523407	174774129	/nfs/dbraw/zinc/77/41/29/174774129.db2.gz	YVOBKTVIKWGYEG-JGVFFNPUSA-N	-1	0	278.330	-0.610	10	0		CBAERM
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COCCN(CC(=O)[O-])c1cc(C(N)=O)ccn1	ZINC000049607140	523666721	/nfs/dbraw/zinc/66/67/21/523666721.db2.gz	GCTDPUQAPOBHAH-UHFFFAOYSA-N	-1	0	253.258	-0.282	10	0		CBAERM
CCc1c(C(=O)[O-])nnn1CC(=O)N1CCNC1=O	ZINC000050213949	523706857	/nfs/dbraw/zinc/70/68/57/523706857.db2.gz	ISLOVHDNXNBWQW-UHFFFAOYSA-N	-1	0	267.245	-0.910	10	0		CBAERM
CN(C(=O)N[C@@H]1CCCNC1=O)C(C)(C)C(=O)[O-]	ZINC000061177247	523878454	/nfs/dbraw/zinc/87/84/54/523878454.db2.gz	YAAXQAFBAUAXJG-SSDOTTSWSA-N	-1	0	257.290	-0.230	10	0		CBAERM
COCCNC(=O)[C@@H](C)N(CCOC)CC(=O)[O-]	ZINC000049607517	523909030	/nfs/dbraw/zinc/90/90/30/523909030.db2.gz	PXFJUPMAXISLKJ-SECBINFHSA-N	-1	0	262.306	-0.830	10	0		CBAERM
CNC(=O)[C@@H]1CCCN1C(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054525361	524082366	/nfs/dbraw/zinc/08/23/66/524082366.db2.gz	PTJHHFRUNFXOSL-DTWKUNHWSA-N	-1	0	269.301	-0.230	10	0		CBAERM
C[C@@H](C(N)=O)n1ccc(=O)nc1SCC(=O)[O-]	ZINC000052313537	524308506	/nfs/dbraw/zinc/30/85/06/524308506.db2.gz	CGMJCJJFMMUECB-YFKPBYRVSA-N	-1	0	257.271	-0.534	10	0		CBAERM
C[C@H]1C[C@@H]1NC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000052296936	524848321	/nfs/dbraw/zinc/84/83/21/524848321.db2.gz	RHLPKDFUTCRYPM-FXQIFTODSA-N	-1	0	278.330	-0.418	10	0		CBAERM
C[C@H](c1nncn1C)n1c(=O)[nH]nc1SCC(=O)[O-]	ZINC000061591903	526189665	/nfs/dbraw/zinc/18/96/65/526189665.db2.gz	QGKQIHDRKFBGFU-RXMQYKEDSA-N	-1	0	284.301	-0.514	10	0		CBAERM
O=C([O-])[C@@H]1CSCN1C(=O)N[C@H]1CCCNC1=O	ZINC000050398221	526289151	/nfs/dbraw/zinc/28/91/51/526289151.db2.gz	MZKAPIOUMFZNPQ-BQBZGAKWSA-N	-1	0	273.314	-0.566	10	0		CBAERM
O=C([O-])[C@H](NC(=O)NCCN1CCOCC1)C1CC1	ZINC000054524467	526309701	/nfs/dbraw/zinc/30/97/01/526309701.db2.gz	FCRPRASSEIITRO-SNVBAGLBSA-N	-1	0	271.317	-0.519	10	0		CBAERM
O=C([O-])c1nccnc1N1CCS(=O)(=O)CC1	ZINC000054534057	526409610	/nfs/dbraw/zinc/40/96/10/526409610.db2.gz	DENGJABBNSXAPV-UHFFFAOYSA-N	-1	0	257.271	-0.590	10	0		CBAERM
CN1CC[C@@H](C(=O)N[C@@]2(C(=O)[O-])CCSC2)CC1=O	ZINC000262266991	536448406	/nfs/dbraw/zinc/44/84/06/536448406.db2.gz	ZQHSSBPNNOPRFF-PELKAZGASA-N	-1	0	286.353	-0.069	10	0		CBAERM
Cn1cc(S(=O)(=O)NCCOCCO)cc1C(=O)[O-]	ZINC000052925579	527288465	/nfs/dbraw/zinc/28/84/65/527288465.db2.gz	MHXPEWVPMNEPQK-UHFFFAOYSA-N	-1	0	292.313	-0.990	10	0		CBAERM
Cn1cnnc1CNC(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054525774	527523268	/nfs/dbraw/zinc/52/32/68/527523268.db2.gz	HGADMSCVQPDTAB-MRVPVSSYSA-N	-1	0	253.262	-0.523	10	0		CBAERM
Cn1cnnc1CNC(=O)N[C@H](C(=O)[O-])C1CC1	ZINC000054525773	527523582	/nfs/dbraw/zinc/52/35/82/527523582.db2.gz	HGADMSCVQPDTAB-QMMMGPOBSA-N	-1	0	253.262	-0.523	10	0		CBAERM
O=C([O-])CCC1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	ZINC000050926560	527575642	/nfs/dbraw/zinc/57/56/42/527575642.db2.gz	POBIEHZSWUCOIC-WDEREUQCSA-N	-1	0	291.369	-0.279	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N1CC[C@@H](C(=O)[O-])C1	ZINC000261902228	535653703	/nfs/dbraw/zinc/65/37/03/535653703.db2.gz	VGLHZQZVBDWQFG-MRVPVSSYSA-N	-1	0	278.330	-0.799	10	0		CBAERM
CO[C@@H]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C1	ZINC000234843053	567865371	/nfs/dbraw/zinc/86/53/71/567865371.db2.gz	QFUOSZFWXWSCRB-SSDOTTSWSA-N	-1	0	254.246	-0.776	10	0		CBAERM
CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000040439578	571761499	/nfs/dbraw/zinc/76/14/99/571761499.db2.gz	SNFUTDLOCQQRQD-FJXKBIBVSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027870	571769501	/nfs/dbraw/zinc/76/95/01/571769501.db2.gz	QZOSVNLXLSNHQK-ZJUUUORDSA-N	-1	0	296.279	-0.694	10	0	endogenous,in-man	CBAERM
CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069485822	574415518	/nfs/dbraw/zinc/41/55/18/574415518.db2.gz	SNFUTDLOCQQRQD-BHNWBGBOSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CCC[C@@H](NC(=O)CN1CCC(=O)NC1=O)C(=O)[O-]	ZINC000209577355	582127293	/nfs/dbraw/zinc/12/72/93/582127293.db2.gz	CQCBRRKKVSRNHC-SSDOTTSWSA-N	-1	0	271.273	-0.702	10	0		CBAERM
CCn1[n-]nnc1=NC(=O)N1CC[C@@H](c2cnn(C)c2)C1	ZINC000888338204	584493245	/nfs/dbraw/zinc/49/32/45/584493245.db2.gz	PWIXHBTUOVANAH-SECBINFHSA-N	-1	0	290.331	-0.130	10	0		CBAERM
C[C@@H](NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])[C@H]1CCCO1	ZINC000040576014	656005563	/nfs/dbraw/zinc/00/55/63/656005563.db2.gz	HOIYZPHTJDTMLT-ZYUZMQFOSA-N	-1	0	272.301	-0.217	10	0		CBAERM
CC(=O)N[C@@H]1CCCN(C(=O)COCC(=O)[O-])C1	ZINC000041073458	656006921	/nfs/dbraw/zinc/00/69/21/656006921.db2.gz	FDCQAAACGBMKDN-SECBINFHSA-N	-1	0	258.274	-0.785	10	0		CBAERM
O=C([O-])[C@@H]1CCCCCN1C(=O)Cn1cnnn1	ZINC000080986997	656049192	/nfs/dbraw/zinc/04/91/92/656049192.db2.gz	STOYGZTXMBCRDT-QMMMGPOBSA-N	-1	0	253.262	-0.471	10	0		CBAERM
C[C@H](NC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1)C(=O)N1CCCC1	ZINC000230118868	656111676	/nfs/dbraw/zinc/11/16/76/656111676.db2.gz	KEHPRIXTDZAGSO-LPEHRKFASA-N	-1	0	284.312	-0.254	10	0		CBAERM
CC(C)CN(CCC(=O)[O-])C(=O)Cn1cnnn1	ZINC000236723252	656115351	/nfs/dbraw/zinc/11/53/51/656115351.db2.gz	OGRGZTJEGSGPGX-UHFFFAOYSA-N	-1	0	255.278	-0.368	10	0		CBAERM
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000262123244	656128553	/nfs/dbraw/zinc/12/85/53/656128553.db2.gz	LMKWFXZNDLQWTE-HLTSFMKQSA-N	-1	0	290.341	-0.753	10	0		CBAERM
CCC[C@@H](NC(=O)C(C)(C)NS(C)(=O)=O)C(=O)[O-]	ZINC000262093212	656128775	/nfs/dbraw/zinc/12/87/75/656128775.db2.gz	CZWLGBNGOTVXFJ-SSDOTTSWSA-N	-1	0	280.346	-0.316	10	0		CBAERM
CCC[C@@H](NC(=O)CCN1CCCS1(=O)=O)C(=O)[O-]	ZINC000262127007	656128874	/nfs/dbraw/zinc/12/88/74/656128874.db2.gz	JUTBSHJHQBDGQC-SECBINFHSA-N	-1	0	292.357	-0.219	10	0		CBAERM
CCC[C@H](NC(=O)CN1CCCS1(=O)=O)C(=O)[O-]	ZINC000262183462	656129389	/nfs/dbraw/zinc/12/93/89/656129389.db2.gz	SLYOABRFHYPOGS-QMMMGPOBSA-N	-1	0	278.330	-0.609	10	0		CBAERM
CCC[C@H](NC(=O)CS(=O)(=O)CCOC)C(=O)[O-]	ZINC000262233699	656130011	/nfs/dbraw/zinc/13/00/11/656130011.db2.gz	AUVMFGIGVXHXNE-QMMMGPOBSA-N	-1	0	281.330	-0.583	10	0		CBAERM
CCC[C@H](NC(=O)[C@@H](C)NS(C)(=O)=O)C(=O)[O-]	ZINC000262347041	656131482	/nfs/dbraw/zinc/13/14/82/656131482.db2.gz	DWKSTLLAXZEUBY-RQJHMYQMSA-N	-1	0	266.319	-0.706	10	0		CBAERM
CNS(=O)(=O)c1ccc(N(C)[C@H](C)C(=O)[O-])nc1	ZINC000263491139	656134731	/nfs/dbraw/zinc/13/47/31/656134731.db2.gz	INANZJXKVZREOP-SSDOTTSWSA-N	-1	0	273.314	-0.101	10	0		CBAERM
O=C([O-])CCCNC(=O)N1CC(NC(=O)C2CC2)C1	ZINC000263474284	656134879	/nfs/dbraw/zinc/13/48/79/656134879.db2.gz	MEYIRULJOXMUDR-UHFFFAOYSA-N	-1	0	269.301	-0.229	10	0		CBAERM
Cn1[n-]nnc1=NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	ZINC000702843642	656182028	/nfs/dbraw/zinc/18/20/28/656182028.db2.gz	FVKFDXVTEJGDMK-BDAKNGLRSA-N	-1	0	298.347	-0.728	10	0		CBAERM
C[C@@H]1CN(C(=O)NCCOCC(=O)[O-])C[C@H]1CO	ZINC000708686922	656194203	/nfs/dbraw/zinc/19/42/03/656194203.db2.gz	NLADPDZOODYEJR-BDAKNGLRSA-N	-1	0	260.290	-0.643	10	0		CBAERM
CCO[C@]1(C(=O)N2CCO[C@](C)(C(=O)[O-])C2)CCOC1	ZINC000711580380	656209030	/nfs/dbraw/zinc/20/90/30/656209030.db2.gz	LYTLLFNOCVHVNL-QWHCGFSZSA-N	-1	0	287.312	-0.116	10	0		CBAERM
COC[C@@H](NC(=O)NC1CC(COC)C1)C(=O)[O-]	ZINC000713927196	656213613	/nfs/dbraw/zinc/21/36/13/656213613.db2.gz	JSAGYHQTCNTWFI-AMDVSUOASA-N	-1	0	260.290	-0.190	10	0		CBAERM
COC1CN(S(=O)(=O)[C@H]2CCC[C@H]2C(=O)[O-])C1	ZINC000383677987	804066171	/nfs/dbraw/zinc/06/61/71/804066171.db2.gz	PZWFGPFOVYLQHN-BDAKNGLRSA-N	-1	0	263.315	-0.100	10	0		CBAERM
Nc1c(F)cccc1C(=O)NCC(=O)NCC(=O)[O-]	ZINC000082698678	178199540	/nfs/dbraw/zinc/19/95/40/178199540.db2.gz	XQZPGHAOMIODGW-UHFFFAOYSA-N	-1	0	269.232	-0.662	10	0		CBAERM
CCCC[C@H](NC(=O)c1nccnc1C(N)=O)C(=O)[O-]	ZINC000262293049	282968046	/nfs/dbraw/zinc/96/80/46/282968046.db2.gz	OAMGCXDQYCTYHL-ZETCQYMHSA-N	-1	0	280.284	-0.051	10	0		CBAERM
NS(=O)(=O)c1ccc(CCNC(=O)/C=C\C(=O)[O-])cc1	ZINC000102238931	185772751	/nfs/dbraw/zinc/77/27/51/185772751.db2.gz	JANQTFLUAWGHLA-WAYWQWQTSA-N	-1	0	298.320	-0.367	10	0		CBAERM
C[C@@H]1CN(C(=O)N2CCS(=O)(=O)CC2)C[C@H]1C(=O)[O-]	ZINC000104214610	185933892	/nfs/dbraw/zinc/93/38/92/185933892.db2.gz	XYPCGKDLZDBPAP-RKDXNWHRSA-N	-1	0	290.341	-0.511	10	0		CBAERM
CC(C)(C)S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000104252643	185944238	/nfs/dbraw/zinc/94/42/38/185944238.db2.gz	JNDDWUGSIULRCO-ZCFIWIBFSA-N	-1	0	266.319	-0.577	10	0		CBAERM
O=C([O-])c1cccnc1C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000104410331	185991650	/nfs/dbraw/zinc/99/16/50/185991650.db2.gz	FXXDPLFJGKBBPL-SSDOTTSWSA-N	-1	0	284.293	-0.303	10	0		CBAERM
NC(=O)[C@@H]1O[N-]C(=O)[C@@H]1NC(=O)c1ccc(Cl)cc1	ZINC000090623898	180014834	/nfs/dbraw/zinc/01/48/34/180014834.db2.gz	AJMVWTRUUUOPAS-HTQZYQBOSA-N	-1	0	283.671	-0.646	10	0		CBAERM
CC(=O)N(C)CC(=O)NCc1nc(C(=O)[O-])cs1	ZINC000090932459	180066865	/nfs/dbraw/zinc/06/68/65/180066865.db2.gz	HFLQHSGRAFJUNW-UHFFFAOYSA-N	-1	0	271.298	-0.064	10	0		CBAERM
CC1(C)CC(=O)C(=CNNc2n[nH]c(=O)[n-]c2=O)C(=O)C1	ZINC000000078285	351298426	/nfs/dbraw/zinc/29/84/26/351298426.db2.gz	VQHULJACGZBUNJ-UHFFFAOYSA-N	-1	0	293.283	-0.783	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1	ZINC000013249206	351336210	/nfs/dbraw/zinc/33/62/10/351336210.db2.gz	DDEYCUYWPOWSHR-UHFFFAOYSA-N	-1	0	292.700	-0.198	10	0		CBAERM
O=S1(=O)CC[C@H](N(C[C@H](O)CO)C(=S)[S-])C1	ZINC000012173759	351332586	/nfs/dbraw/zinc/33/25/86/351332586.db2.gz	PBYXAUYCXPZIBG-BQBZGAKWSA-N	-1	0	285.412	-0.957	10	0		CBAERM
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000033967521	351383832	/nfs/dbraw/zinc/38/38/32/351383832.db2.gz	QZOSVNLXLSNHQK-UWVGGRQHSA-N	-1	0	296.279	-0.694	10	0	endogenous,in-man	CBAERM
COCCCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037731837	351402448	/nfs/dbraw/zinc/40/24/48/351402448.db2.gz	YJNBPYWRICYCAN-UHFFFAOYSA-N	-1	0	263.275	-0.577	10	0		CBAERM
CC(C)S[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000015205749	351340061	/nfs/dbraw/zinc/34/00/61/351340061.db2.gz	OJOYPVVEPQFPPZ-WOCMDNMUSA-N	-1	0	252.288	-0.980	10	0		CBAERM
C[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000037731609	351403054	/nfs/dbraw/zinc/40/30/54/351403054.db2.gz	WWBBXRIENLTPPF-ZCFIWIBFSA-N	-1	0	275.286	-0.483	10	0		CBAERM
CN(Cc1cnn(C)c1)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037831477	351409354	/nfs/dbraw/zinc/40/93/54/351409354.db2.gz	LIVRFJGDPYXWDX-UHFFFAOYSA-N	-1	0	299.312	-0.338	10	0		CBAERM
CCC[C@@H](NC(=O)NCCNS(C)(=O)=O)C(=O)[O-]	ZINC000040578756	351417128	/nfs/dbraw/zinc/41/71/28/351417128.db2.gz	KNKGMSUHTGAQHO-SSDOTTSWSA-N	-1	0	281.334	-0.912	10	0		CBAERM
C[C@@H]1CN(C(=O)NCC(=O)NCC(=O)[O-])C[C@H](C)O1	ZINC000040530779	351417200	/nfs/dbraw/zinc/41/72/00/351417200.db2.gz	GQASSURXJXOWRN-OCAPTIKFSA-N	-1	0	273.289	-0.994	10	0		CBAERM
CN(C1CCCCC1)S(=O)(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000040699552	351418223	/nfs/dbraw/zinc/41/82/23/351418223.db2.gz	AFJIWGHAMVPGJK-JTQLQIEISA-N	-1	0	294.373	-0.079	10	0		CBAERM
C[C@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCCO1	ZINC000061918259	351572648	/nfs/dbraw/zinc/57/26/48/351572648.db2.gz	XXGYITMQAZKGAL-ZETCQYMHSA-N	-1	0	289.313	-0.093	10	0		CBAERM
Cn1cc(C(=O)[O-])c(S(=O)(=O)N2CCCC2)n1	ZINC000065240380	351587780	/nfs/dbraw/zinc/58/77/80/351587780.db2.gz	AYFWCTIYHVCWOZ-UHFFFAOYSA-N	-1	0	259.287	-0.097	10	0		CBAERM
COC(=O)c1c(C)nn2c1[n-]nc(C(=O)OC)c2=O	ZINC000072416992	351647283	/nfs/dbraw/zinc/64/72/83/351647283.db2.gz	ZJRGENPNPCIQOY-UHFFFAOYSA-N	-1	0	266.213	-0.288	10	0		CBAERM
Cn1c(=O)cc(N2CCOCC2)nc1CC(=O)[O-]	ZINC000115072830	351819852	/nfs/dbraw/zinc/81/98/52/351819852.db2.gz	XSTSFGCCNIIEOT-UHFFFAOYSA-N	-1	0	253.258	-0.756	10	0		CBAERM
C[C@H]1CCN(C(=O)NCc2cn(CC(=O)[O-])nn2)C1	ZINC000122981060	351853872	/nfs/dbraw/zinc/85/38/72/351853872.db2.gz	UVWUGYWVHQEDOS-QMMMGPOBSA-N	-1	0	267.289	-0.086	10	0		CBAERM
C[C@@H]1CC[C@@H](C(=O)NCc2cn(CC(=O)[O-])nn2)O1	ZINC000122824506	187053994	/nfs/dbraw/zinc/05/39/94/187053994.db2.gz	SUGKOAMAALBLFE-APPZFPTMSA-N	-1	0	268.273	-0.454	10	0		CBAERM
C[C@@H](C(=O)[O-])N(C)C(=O)NCCCn1ccnn1	ZINC000127853775	351863862	/nfs/dbraw/zinc/86/38/62/351863862.db2.gz	BYPJAJVEEYLUEO-QMMMGPOBSA-N	-1	0	255.278	-0.217	10	0		CBAERM
COCCOCCOCCOCC[P@@](=O)([O-])O	ZINC000144848089	351927176	/nfs/dbraw/zinc/92/71/76/351927176.db2.gz	QCYYJJNJMLEPMA-UHFFFAOYSA-N	-1	0	272.234	-0.140	10	0		CBAERM
CN(CCO)S(=O)(=O)[N-]C(=O)OC(C)(C)C	ZINC000148702086	351929694	/nfs/dbraw/zinc/92/96/94/351929694.db2.gz	FUDJRRMTOYILPH-UHFFFAOYSA-N	-1	0	254.308	-0.320	10	0		CBAERM
CN([C@@H]1CCOC1)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000158374287	351959243	/nfs/dbraw/zinc/95/92/43/351959243.db2.gz	ISFUXGRMYIGNLA-ZCFIWIBFSA-N	-1	0	275.286	-0.483	10	0		CBAERM
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C[C@@H](c1ccccn1)S(=O)(=O)N1CCNC[C@H]1C(=O)[O-]	ZINC000253612728	352383168	/nfs/dbraw/zinc/38/31/68/352383168.db2.gz	IIFDAHKDBBSACU-ONGXEEELSA-N	-1	0	299.352	-0.169	10	0		CBAERM
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CCCN1CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C1	ZINC000262882854	352435488	/nfs/dbraw/zinc/43/54/88/352435488.db2.gz	FTSHGIFWQUNNLJ-JTQLQIEISA-N	-1	0	294.373	-0.557	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)NC1(C(=O)[O-])CC1	ZINC000263125349	352438695	/nfs/dbraw/zinc/43/86/95/352438695.db2.gz	FJJWSSLWHMOQAG-UHFFFAOYSA-N	-1	0	264.303	-0.999	10	0		CBAERM
Cc1noc(COCC(=O)N2CCOC[C@H]2CC(=O)[O-])n1	ZINC000263327639	352443506	/nfs/dbraw/zinc/44/35/06/352443506.db2.gz	TXRUYVOKUAWWEZ-SECBINFHSA-N	-1	0	299.283	-0.403	10	0		CBAERM
Cc1nn(C)c(C)c1CN1CCN(C(=O)C(=O)[O-])CC1	ZINC000274196957	352533019	/nfs/dbraw/zinc/53/30/19/352533019.db2.gz	SHUTXFLJWGLQJU-UHFFFAOYSA-N	-1	0	280.328	-0.234	10	0		CBAERM
CC(C)CN(C)S(=O)(=O)N1CC[C@@H]1C(=O)[O-]	ZINC000309344243	352755017	/nfs/dbraw/zinc/75/50/17/352755017.db2.gz	LFEKTFWMKCMDMX-MRVPVSSYSA-N	-1	0	250.320	-0.022	10	0		CBAERM
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C[C@@H](C(=O)[O-])N(C)C(=O)N[C@@H]1CCN(S(C)(=O)=O)C1	ZINC000400200389	353800448	/nfs/dbraw/zinc/80/04/48/353800448.db2.gz	QUTVFFVTMPUHFG-JGVFFNPUSA-N	-1	0	293.345	-0.865	10	0		CBAERM
CC[C@@H](C)C[C@@H](NC(=O)Cn1cnnn1)C(=O)[O-]	ZINC000400487143	353801572	/nfs/dbraw/zinc/80/15/72/353801572.db2.gz	DETLOGUNLYJXIA-HTQZYQBOSA-N	-1	0	255.278	-0.321	10	0		CBAERM
CCC[C@H](NC(=O)NCCNS(=O)(=O)CC)C(=O)[O-]	ZINC000390251376	353791397	/nfs/dbraw/zinc/79/13/97/353791397.db2.gz	MGMYKVWWSNMDNH-QMMMGPOBSA-N	-1	0	295.361	-0.522	10	0		CBAERM
CS(=O)(=O)N1CC[C@H](CNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1	ZINC000262746976	137723849	/nfs/dbraw/zinc/72/38/49/137723849.db2.gz	IWUZEONLJPMSKM-HLTSFMKQSA-N	-1	0	290.341	-0.895	10	0		CBAERM
CS(=O)(=O)N1CC[C@H](CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])C1	ZINC000262746979	137723918	/nfs/dbraw/zinc/72/39/18/137723918.db2.gz	IWUZEONLJPMSKM-VGMNWLOBSA-N	-1	0	290.341	-0.895	10	0		CBAERM
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COC(=O)[C@@](Cc1ccco1)(NC(C)=O)C(=O)[O-]	ZINC000584661781	355035091	/nfs/dbraw/zinc/03/50/91/355035091.db2.gz	HYFIAZHJKWGFLD-NSHDSACASA-N	-1	0	255.226	-0.045	10	0		CBAERM
COC(=O)[C@@H]1NCCC[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000584883139	355041654	/nfs/dbraw/zinc/04/16/54/355041654.db2.gz	CLQCWVYXKAJBLK-NTSWFWBYSA-N	-1	0	254.208	-0.042	10	0		CBAERM
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CNC(=O)NC(=O)CN1CCC[C@@]1(COC)C(=O)[O-]	ZINC000591655735	355105729	/nfs/dbraw/zinc/10/57/29/355105729.db2.gz	YJDWZBWYRASECG-LLVKDONJSA-N	-1	0	273.289	-0.992	10	0		CBAERM
NS(=O)(=O)N1CCOC[C@H]1c1cccc(C(=O)[O-])c1	ZINC000616642422	356105252	/nfs/dbraw/zinc/10/52/52/356105252.db2.gz	KGSUJHXCJLUTTR-JTQLQIEISA-N	-1	0	286.309	-0.038	10	0		CBAERM
NS(=O)(=O)N1CCO[C@@H](c2ccccc2C(=O)[O-])C1	ZINC000616647381	356106061	/nfs/dbraw/zinc/10/60/61/356106061.db2.gz	VSJFLCXRKZPIQV-SNVBAGLBSA-N	-1	0	286.309	-0.038	10	0		CBAERM
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NS(=O)(=O)N1C[C@H](c2nnn[n-]2)Nc2ccccc21	ZINC000616690816	356109524	/nfs/dbraw/zinc/10/95/24/356109524.db2.gz	HTUCDKBDKUFJNO-SSDOTTSWSA-N	-1	0	281.301	-0.624	10	0		CBAERM
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CN(CC(=O)[O-])C(=O)N[C@H]1CCN(C2CCC2)C1=O	ZINC000626787912	356549123	/nfs/dbraw/zinc/54/91/23/356549123.db2.gz	SMPLVGVUVZEGTC-VIFPVBQESA-N	-1	0	269.301	-0.134	10	0		CBAERM
CCOC[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])CCO1	ZINC000630267548	356834645	/nfs/dbraw/zinc/83/46/45/356834645.db2.gz	KOWXFQZXFUSLRH-GUBZILKMSA-N	-1	0	257.286	-0.029	10	0		CBAERM
CN1C[C@H](CNC(=O)N2CCC[C@H](C(=O)[O-])C2)CC1=O	ZINC000635520133	357170927	/nfs/dbraw/zinc/17/09/27/357170927.db2.gz	VZEAVIYSHOMKEJ-UWVGGRQHSA-N	-1	0	283.328	-0.029	10	0		CBAERM
O=c1nc(CCNS(=O)(=O)NC2CCCC2)[n-]o1	ZINC000329771084	202486980	/nfs/dbraw/zinc/48/69/80/202486980.db2.gz	GPJURIJESIHFQT-UHFFFAOYSA-N	-1	0	276.318	-0.728	10	0		CBAERM
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CO[C@@H](CNC(=O)CCNC(=O)c1ccco1)C(=O)[O-]	ZINC000227272509	189782663	/nfs/dbraw/zinc/78/26/63/189782663.db2.gz	DREAWCQZLSDHMH-VIFPVBQESA-N	-1	0	284.268	-0.385	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)CCc1ccccc1)C(=O)[O-]	ZINC000036407329	296199151	/nfs/dbraw/zinc/19/91/51/296199151.db2.gz	CRNBDUBYBKVEJA-MWLCHTKSSA-N	-1	0	287.337	-0.018	10	0		CBAERM
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CCCC[C@@H](NC(=O)CSCC(N)=O)C(=O)[O-]	ZINC000262246581	190051291	/nfs/dbraw/zinc/05/12/91/190051291.db2.gz	CMONSGPFQRQFJD-SSDOTTSWSA-N	-1	0	262.331	-0.036	10	0		CBAERM
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CNc1ccc(S(=O)(=O)NCc2nnn[n-]2)cn1	ZINC000050672799	522633612	/nfs/dbraw/zinc/63/36/12/522633612.db2.gz	ICZUTLUHGFHELW-UHFFFAOYSA-N	-1	0	269.290	-0.885	10	0		CBAERM
[NH3+]CCC[C@@H]([NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001529263	169711375	/nfs/dbraw/zinc/71/13/75/169711375.db2.gz	UXZAXFPFSQRZOZ-RQJHMYQMSA-N	-1	0	262.262	-0.914	10	0	endogenous,in-man	CBAERM
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CCS(=O)(=O)N(C)CC(=O)N1CCC[C@@]1(C)C(=O)[O-]	ZINC000263443776	286647878	/nfs/dbraw/zinc/64/78/78/286647878.db2.gz	MXTUDSUOAKPMSX-NSHDSACASA-N	-1	0	292.357	-0.266	10	0		CBAERM
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CCN(C(=O)/C=C/C(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000006654785	170222724	/nfs/dbraw/zinc/22/27/24/170222724.db2.gz	WJFBRSDTPMENQL-RTMURIBGSA-N	-1	0	261.299	-0.337	10	0		CBAERM
COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c(OC)c1	ZINC000019265130	170764408	/nfs/dbraw/zinc/76/44/08/170764408.db2.gz	BAWPVMZSOYKEML-VIFPVBQESA-N	-1	0	296.279	-0.238	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)[O-]	ZINC000019273344	170768328	/nfs/dbraw/zinc/76/83/28/170768328.db2.gz	GNMXHGBTVFGJNF-GMSGAONNSA-N	-1	0	294.263	-0.729	10	0		CBAERM
C[C@@H]1C[C@@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000019410397	170788938	/nfs/dbraw/zinc/78/89/38/170788938.db2.gz	BMXJZCINANXSPZ-CSMHCCOUSA-N	-1	0	263.315	-0.354	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc[nH]c2=O)C1	ZINC000019442126	170802958	/nfs/dbraw/zinc/80/29/58/170802958.db2.gz	PEXPTPLZRIYZOJ-VXNVDRBHSA-N	-1	0	266.253	-0.311	10	0		CBAERM
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Cc1nn(C)c(C)c1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000020215866	171078197	/nfs/dbraw/zinc/07/81/97/171078197.db2.gz	ICGBXBBMBQYLPT-ZETCQYMHSA-N	-1	0	268.273	-0.905	10	0		CBAERM
Cn1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cn1	ZINC000020215755	171078230	/nfs/dbraw/zinc/07/82/30/171078230.db2.gz	KWUSMJUTBMEOFI-VIFPVBQESA-N	-1	0	263.257	-0.431	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cnn(C)c2)C1	ZINC000020215977	171079171	/nfs/dbraw/zinc/07/91/71/171079171.db2.gz	RUWZFFRGBZBNES-BDAKNGLRSA-N	-1	0	253.258	-0.266	10	0		CBAERM
NC(=O)[C@@H]1CCCN(C(=O)NC(=O)CCC(=O)[O-])C1	ZINC000020218152	171081455	/nfs/dbraw/zinc/08/14/55/171081455.db2.gz	ZANWOBPTKUBVOC-SSDOTTSWSA-N	-1	0	271.273	-0.715	10	0		CBAERM
NC(=O)[C@H]1CCCN(C(=O)NC(=O)CCC(=O)[O-])C1	ZINC000020218153	171081497	/nfs/dbraw/zinc/08/14/97/171081497.db2.gz	ZANWOBPTKUBVOC-ZETCQYMHSA-N	-1	0	271.273	-0.715	10	0		CBAERM
O=C([O-])CCS(=O)(=O)N[C@@H]1CN2CCC1CC2	ZINC000020245035	171097487	/nfs/dbraw/zinc/09/74/87/171097487.db2.gz	VGJZZKMFARBSMA-SECBINFHSA-N	-1	0	262.331	-0.525	10	0		CBAERM
CCCN1CCN(S(=O)(=O)CC(=O)[O-])CC1	ZINC000020244908	171097593	/nfs/dbraw/zinc/09/75/93/171097593.db2.gz	ZQAYKEIITXCYTN-UHFFFAOYSA-N	-1	0	250.320	-0.572	10	0		CBAERM
COC(=O)CN(C)S(=O)(=O)CCCC(=O)[O-]	ZINC000020245711	171098402	/nfs/dbraw/zinc/09/84/02/171098402.db2.gz	SVRFCRBJXXWRKH-UHFFFAOYSA-N	-1	0	253.276	-0.714	10	0		CBAERM
NS(=O)(=O)c1ccc(NS(=O)(=O)CC(=O)[O-])cc1	ZINC000020245276	171098435	/nfs/dbraw/zinc/09/84/35/171098435.db2.gz	QOBHMTIEIUOTEV-UHFFFAOYSA-N	-1	0	294.310	-0.840	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)c1cnn(-c2ccccc2)n1)C(=O)[O-]	ZINC000020245845	171099046	/nfs/dbraw/zinc/09/90/46/171099046.db2.gz	AIWHYGMBGBQIGX-KCJUWKMLSA-N	-1	0	290.279	-0.169	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)C1CCOCC1	ZINC000020249881	171102503	/nfs/dbraw/zinc/10/25/03/171102503.db2.gz	QEFXHEQIFPKONV-JTQLQIEISA-N	-1	0	267.285	-0.052	10	0		CBAERM
CSCCC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020251334	171103693	/nfs/dbraw/zinc/10/36/93/171103693.db2.gz	BFJBFGQQWQVHNC-SSDOTTSWSA-N	-1	0	283.371	-0.256	10	0		CBAERM
Cc1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])on1	ZINC000020251264	171103728	/nfs/dbraw/zinc/10/37/28/171103728.db2.gz	ZMHZTKJLRVXMII-LURJTMIESA-N	-1	0	255.230	-0.568	10	0		CBAERM
Cc1c(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cnn1C	ZINC000020251262	171103790	/nfs/dbraw/zinc/10/37/90/171103790.db2.gz	YUIZHOWAQRLHHJ-QMMMGPOBSA-N	-1	0	268.273	-0.823	10	0		CBAERM
Cc1cc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])no1	ZINC000020251318	171103814	/nfs/dbraw/zinc/10/38/14/171103814.db2.gz	WLZDEHKUUBWYOI-ZETCQYMHSA-N	-1	0	290.297	-0.399	10	0		CBAERM
C[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)[O-])n1cccn1	ZINC000020259659	171115567	/nfs/dbraw/zinc/11/55/67/171115567.db2.gz	LPLQDJONCHLSCN-JGVFFNPUSA-N	-1	0	268.273	-0.721	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2c[nH]c(=O)cn2)C1	ZINC000020259810	171116102	/nfs/dbraw/zinc/11/61/02/171116102.db2.gz	COAWITQHZSMWFI-POYBYMJQSA-N	-1	0	267.241	-0.916	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CCn2ccnn2)C1	ZINC000020259813	171116145	/nfs/dbraw/zinc/11/61/45/171116145.db2.gz	NWVDYZHYZVDZJB-RKDXNWHRSA-N	-1	0	268.273	-0.631	10	0		CBAERM
O=C([O-])[C@@H]1CSCN1C(=O)CCn1ccnn1	ZINC000020259758	171116186	/nfs/dbraw/zinc/11/61/86/171116186.db2.gz	FQEBCDJKNASZGC-ZETCQYMHSA-N	-1	0	256.287	-0.346	10	0		CBAERM
C[C@@H](C(=O)N1CCCCC1)S(=O)(=O)CC(=O)[O-]	ZINC000020421006	171186487	/nfs/dbraw/zinc/18/64/87/171186487.db2.gz	QKMXSMALMWKSND-QMMMGPOBSA-N	-1	0	263.315	-0.113	10	0		CBAERM
COCCCNC(=O)[C@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421021	171186869	/nfs/dbraw/zinc/18/68/69/171186869.db2.gz	WQIXVIISQACNKT-ZETCQYMHSA-N	-1	0	267.303	-0.973	10	0		CBAERM
CCNC(=O)NC(=O)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421328	171187156	/nfs/dbraw/zinc/18/71/56/171187156.db2.gz	GSQZGTOJOBEPDP-PHDIDXHHSA-N	-1	0	280.302	-0.892	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000020426053	171192604	/nfs/dbraw/zinc/19/26/04/171192604.db2.gz	ZIBDJRHXUOMXLW-WRWORJQWSA-N	-1	0	253.254	-0.115	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1ccc(CC(=O)[O-])s1	ZINC000020565630	171254024	/nfs/dbraw/zinc/25/40/24/171254024.db2.gz	JGXVXRRTKPZLER-UHFFFAOYSA-N	-1	0	278.311	-0.861	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)Cc1ccccn1)C(=O)[O-]	ZINC000020597148	171266005	/nfs/dbraw/zinc/26/60/05/171266005.db2.gz	NIDSPHNYHFLVRB-MRVPVSSYSA-N	-1	0	251.242	-0.931	10	0		CBAERM
COc1cccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])c1	ZINC000021958563	171342257	/nfs/dbraw/zinc/34/22/57/171342257.db2.gz	PJMHQNLHHHNMHQ-SECBINFHSA-N	-1	0	266.253	-0.246	10	0		CBAERM
O=C([O-])c1ccc(=O)n([C@@H]2CCS(=O)(=O)C2)n1	ZINC000021968697	171343805	/nfs/dbraw/zinc/34/38/05/171343805.db2.gz	PNQDDCVDSCLZLK-ZCFIWIBFSA-N	-1	0	258.255	-0.699	10	0		CBAERM
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCNC(=O)C1	ZINC000021968516	171343891	/nfs/dbraw/zinc/34/38/91/171343891.db2.gz	MHTCLYSPPSENMY-RKDXNWHRSA-N	-1	0	254.286	-0.164	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)c1ccc(O)cc1O)C(=O)[O-]	ZINC000022171715	171368258	/nfs/dbraw/zinc/36/82/58/171368258.db2.gz	CXLWMJHHZGVDJT-CDUCUWFYSA-N	-1	0	255.226	-0.338	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)Cc1ccncc1	ZINC000022173901	171369218	/nfs/dbraw/zinc/36/92/18/171369218.db2.gz	GZUGIZOYKINZND-VHSXEESVSA-N	-1	0	250.254	-0.330	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)Cc1noc2ccccc21)C(=O)[O-]	ZINC000022174808	171369631	/nfs/dbraw/zinc/36/96/31/171369631.db2.gz	YMXLOQKCESQDJW-SECBINFHSA-N	-1	0	291.263	-0.185	10	0		CBAERM
Cc1cccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])n1	ZINC000022177941	171371670	/nfs/dbraw/zinc/37/16/70/171371670.db2.gz	YXTPEKIKVVWOOK-MRVPVSSYSA-N	-1	0	251.242	-0.552	10	0		CBAERM
C[C@](NC(=O)NCC(=O)NC1CC1)(C(=O)[O-])C1CC1	ZINC000022178269	171371721	/nfs/dbraw/zinc/37/17/21/171371721.db2.gz	GPCPWGYWPYRHPQ-GFCCVEGCSA-N	-1	0	269.301	-0.183	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)[O-]	ZINC000022223343	171379140	/nfs/dbraw/zinc/37/91/40/171379140.db2.gz	YESRMBOZQXBJJE-VIFPVBQESA-N	-1	0	268.244	-0.187	10	0		CBAERM
CC(=O)NCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]	ZINC000031978880	171677898	/nfs/dbraw/zinc/67/78/98/171677898.db2.gz	WGAPMLVBBWYUFZ-UWVGGRQHSA-N	-1	0	254.286	-0.094	10	0		CBAERM
CC(=O)N[C@@H](CSC(C)C)C(=O)NCC(=O)[O-]	ZINC000034584732	171845133	/nfs/dbraw/zinc/84/51/33/171845133.db2.gz	NUVOACKSWTZKKJ-QMMMGPOBSA-N	-1	0	262.331	-0.167	10	0		CBAERM
CN(C(=O)CCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000035135395	172002162	/nfs/dbraw/zinc/00/21/62/172002162.db2.gz	JWMJWYZXTYPHFF-QMMMGPOBSA-N	-1	0	263.315	-0.113	10	0		CBAERM
C[C@@H](NS(=O)(=O)c1ccc(CC(=O)[O-])s1)C(N)=O	ZINC000035149078	172011788	/nfs/dbraw/zinc/01/17/88/172011788.db2.gz	VMQYCQFFBUGUGU-RXMQYKEDSA-N	-1	0	292.338	-0.473	10	0		CBAERM
COC(=O)C1CCN(C(=O)Cn2[n-]c(=O)ccc2=O)CC1	ZINC000035154091	172016339	/nfs/dbraw/zinc/01/63/39/172016339.db2.gz	FHNVHPCBACLNHJ-UHFFFAOYSA-N	-1	0	295.295	-0.640	10	0		CBAERM
C[C@@H](O)CNC(=O)Cc1csc([N-]S(C)(=O)=O)n1	ZINC000035203093	172046829	/nfs/dbraw/zinc/04/68/29/172046829.db2.gz	XPBCBKKVORDYBI-ZCFIWIBFSA-N	-1	0	293.370	-0.446	10	0		CBAERM
[NH3+][C@H](CSCC(=O)NCCCC(=O)[O-])C(=O)[O-]	ZINC000035296323	172108800	/nfs/dbraw/zinc/10/88/00/172108800.db2.gz	IOWLIINHWHUXGU-ZCFIWIBFSA-N	-1	0	264.303	-0.888	10	0		CBAERM
CNC(=O)NC(=O)[C@H](C)N1CCCC[C@@H]1C(=O)[O-]	ZINC000035297297	172110624	/nfs/dbraw/zinc/11/06/24/172110624.db2.gz	HHKXSYUBKWIYFE-JGVFFNPUSA-N	-1	0	257.290	-0.230	10	0		CBAERM
CC(=O)NCCNC(=O)CN1CCCC[C@@H]1C(=O)[O-]	ZINC000035298291	172112173	/nfs/dbraw/zinc/11/21/73/172112173.db2.gz	PYMWDZFADLEOEO-SNVBAGLBSA-N	-1	0	271.317	-0.822	10	0		CBAERM
COCCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)[O-]	ZINC000035302026	172115971	/nfs/dbraw/zinc/11/59/71/172115971.db2.gz	FCMGYOOTQVUCNY-MRVPVSSYSA-N	-1	0	273.289	-0.992	10	0		CBAERM
NS(=O)(=O)c1ccc(N2C[C@H](O)C[C@@H]2C(=O)[O-])cc1	ZINC000035348711	172142889	/nfs/dbraw/zinc/14/28/89/172142889.db2.gz	GNGRCTSFWIADAU-PSASIEDQSA-N	-1	0	286.309	-0.642	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1ccc(O)cc1O	ZINC000035384387	172167292	/nfs/dbraw/zinc/16/72/92/172167292.db2.gz	FMLBHRZZOOLODV-UHFFFAOYSA-N	-1	0	268.225	-0.972	10	0		CBAERM
CCN(C(=O)CN[C@@H](C)C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000035387623	172169660	/nfs/dbraw/zinc/16/96/60/172169660.db2.gz	JGZQNUQPFWSKFG-DTWKUNHWSA-N	-1	0	292.357	-0.915	10	0		CBAERM
CC[C@H](NC(=O)[C@H](CCSC)NC(N)=O)C(=O)[O-]	ZINC000035409389	172179795	/nfs/dbraw/zinc/17/97/95/172179795.db2.gz	DXUZJUFMAKKPQY-BQBZGAKWSA-N	-1	0	277.346	-0.244	10	0		CBAERM
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O=C([O-])CS(=O)(=O)NC[C@H](O)c1ccccc1	ZINC000035600731	172289016	/nfs/dbraw/zinc/28/90/16/172289016.db2.gz	NLTRLCYAPMVIFP-VIFPVBQESA-N	-1	0	259.283	-0.276	10	0		CBAERM
Cc1cc(NCC(=O)NCC(=O)[O-])n2ncnc2n1	ZINC000035663702	172342672	/nfs/dbraw/zinc/34/26/72/172342672.db2.gz	QSZXOEJHEJLNKV-UHFFFAOYSA-N	-1	0	264.245	-0.955	10	0		CBAERM
Cc1cc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])n2ncnc2n1	ZINC000035663693	172342738	/nfs/dbraw/zinc/34/27/38/172342738.db2.gz	HWFCSLNRBWUDJH-JGVFFNPUSA-N	-1	0	263.257	-0.543	10	0		CBAERM
COCCSCC(=O)N1CCN(CC(=O)[O-])CC1	ZINC000035680016	172350172	/nfs/dbraw/zinc/35/01/72/172350172.db2.gz	QMZPSWGIHZUZHP-UHFFFAOYSA-N	-1	0	276.358	-0.405	10	0		CBAERM
O=C([O-])CCN1CCN(C(=O)[C@@H]2CSC(=O)N2)CC1	ZINC000035680950	172352337	/nfs/dbraw/zinc/35/23/37/172352337.db2.gz	HPICVSAMQCMGNR-QMMMGPOBSA-N	-1	0	287.341	-0.570	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cnsn2)C1	ZINC000035687441	172355499	/nfs/dbraw/zinc/35/54/99/172355499.db2.gz	UUKYGZAISJUKPW-FSPLSTOPSA-N	-1	0	257.271	-0.148	10	0		CBAERM
CS(=O)(=O)CC[C@@H](NC(=O)c1cnns1)C(=O)[O-]	ZINC000035687561	172355727	/nfs/dbraw/zinc/35/57/27/172355727.db2.gz	ZEORFKFCHUOQMA-RXMQYKEDSA-N	-1	0	293.326	-0.844	10	0		CBAERM
O=C([O-])CCN1CCN(C(=O)c2cnns2)CC1	ZINC000035687596	172355994	/nfs/dbraw/zinc/35/59/94/172355994.db2.gz	DYCLTFUYVUQSLL-UHFFFAOYSA-N	-1	0	270.314	-0.229	10	0		CBAERM
Cc1n[nH]c(C)c1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000036167175	172483477	/nfs/dbraw/zinc/48/34/77/172483477.db2.gz	GYOWNWQBBLXDBH-LURJTMIESA-N	-1	0	254.246	-0.915	10	0		CBAERM
O=C([O-])CCCC(=O)NC1CCS(=O)(=O)CC1	ZINC000036331325	172615885	/nfs/dbraw/zinc/61/58/85/172615885.db2.gz	KJRYQGRZJYNNLX-UHFFFAOYSA-N	-1	0	263.315	-0.065	10	0		CBAERM
CNC(=O)Cn1c(C)c(CCC(=O)[O-])c(C)nc1=O	ZINC000037225108	173045538	/nfs/dbraw/zinc/04/55/38/173045538.db2.gz	BBOXGJIFVIFWPP-UHFFFAOYSA-N	-1	0	267.285	-0.377	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)[C@H](O)c1ccccc1	ZINC000037375185	173164735	/nfs/dbraw/zinc/16/47/35/173164735.db2.gz	JMUZBAXVBOLKPR-LLVKDONJSA-N	-1	0	266.253	-0.963	10	0		CBAERM
CC(=O)N1CCC(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1	ZINC000037431519	173202153	/nfs/dbraw/zinc/20/21/53/173202153.db2.gz	VMCAWVXXRKRBLC-GMSGAONNSA-N	-1	0	272.301	-0.805	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)Cc1cn2ccsc2n1)C(=O)[O-]	ZINC000037432218	173202521	/nfs/dbraw/zinc/20/25/21/173202521.db2.gz	IHKHOTMVOZPLPH-RCOVLWMOSA-N	-1	0	283.309	-0.112	10	0		CBAERM
Cc1nc(=O)[nH]c(C)c1CC(=O)N[C@H](C)C(=O)[O-]	ZINC000037434929	173205598	/nfs/dbraw/zinc/20/55/98/173205598.db2.gz	SSCLNJBIOBLCSU-SSDOTTSWSA-N	-1	0	253.258	-0.481	10	0		CBAERM
C[C@@H](NC(=O)[C@H]1CC(=O)N(CC2CC2)C1)C(=O)[O-]	ZINC000037434755	173205605	/nfs/dbraw/zinc/20/56/05/173205605.db2.gz	AXNSQKZCWOSSHK-APPZFPTMSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CC[C@H](C)[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000037448493	173216101	/nfs/dbraw/zinc/21/61/01/173216101.db2.gz	JXARZVBYYWYLNJ-OIBJUYFYSA-N	-1	0	283.284	-0.848	10	0		CBAERM
NC(=O)C[C@H](NC(=O)CC[C@H]1CCCO1)C(=O)[O-]	ZINC000037450151	173216820	/nfs/dbraw/zinc/21/68/20/173216820.db2.gz	LFOJGEBBDHJWLS-SFYZADRCSA-N	-1	0	258.274	-0.610	10	0		CBAERM
NC(=O)C[C@H](NC(=O)CC[C@@H]1CCCO1)C(=O)[O-]	ZINC000037450152	173216979	/nfs/dbraw/zinc/21/69/79/173216979.db2.gz	LFOJGEBBDHJWLS-YUMQZZPRSA-N	-1	0	258.274	-0.610	10	0		CBAERM
Cc1cccc2nc(C(=O)N[C@@H](CO)C(=O)[O-])cn21	ZINC000037450908	173217447	/nfs/dbraw/zinc/21/74/47/173217447.db2.gz	RHKILDDSJBDWMI-VIFPVBQESA-N	-1	0	263.253	-0.182	10	0		CBAERM
O=C([O-])c1ccc(N[C@@H]2CCS(=O)(=O)C2)nn1	ZINC000037527123	173251197	/nfs/dbraw/zinc/25/11/97/173251197.db2.gz	XBCIZYWNTNEIQO-ZCFIWIBFSA-N	-1	0	257.271	-0.226	10	0		CBAERM
Cn1cc([N-]S(=O)(=O)c2cn(C)nc2N)cn1	ZINC000037559263	173269265	/nfs/dbraw/zinc/26/92/65/173269265.db2.gz	QYFRTIMUUGHOML-UHFFFAOYSA-N	-1	0	256.291	-0.463	10	0		CBAERM
CN(C1CCOCC1)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732103	173652774	/nfs/dbraw/zinc/65/27/74/173652774.db2.gz	SWRZLHUDPSCUNG-UHFFFAOYSA-N	-1	0	289.313	-0.093	10	0		CBAERM
C[C@@H](CN1CCCC1=O)NC(=O)[C@H]1C[C@@H]1C(=O)[O-]	ZINC000037788952	173720453	/nfs/dbraw/zinc/72/04/53/173720453.db2.gz	QNJFRHNIEWOXBD-CIUDSAMLSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CCCN(CCO)S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000037836866	173794663	/nfs/dbraw/zinc/79/46/63/173794663.db2.gz	BBRJYQUAQUIYAK-UHFFFAOYSA-N	-1	0	291.329	-0.639	10	0		CBAERM
CN(CCO)S(=O)(=O)c1ccc(CC(=O)[O-])s1	ZINC000037836685	173794956	/nfs/dbraw/zinc/79/49/56/173794956.db2.gz	AXYAOFZMWYFXDO-UHFFFAOYSA-N	-1	0	279.339	-0.012	10	0		CBAERM
O=C([O-])C[C@@H]1CCCCN1C(=O)C=C1CC(=O)NC(=O)N1	ZINC000038025210	174008636	/nfs/dbraw/zinc/00/86/36/174008636.db2.gz	RQKAPIPCDFDQDF-VIFPVBQESA-N	-1	0	295.295	-0.539	10	0		CBAERM
CC[C@@H](C)[C@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038030070	174021897	/nfs/dbraw/zinc/02/18/97/174021897.db2.gz	ZYUMKQUJJWMZSF-XCBNKYQSSA-N	-1	0	297.315	-0.011	10	0		CBAERM
COC(=O)CNS(=O)(=O)c1ccc(C(=O)[O-])s1	ZINC000038058355	174068600	/nfs/dbraw/zinc/06/86/00/174068600.db2.gz	FXVYLNXYDZBVMT-UHFFFAOYSA-N	-1	0	279.295	-0.102	10	0		CBAERM
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COC(=O)CCCS(=O)(=O)NC[C@@H](C)CC(=O)[O-]	ZINC000147320774	334474429	/nfs/dbraw/zinc/47/44/29/334474429.db2.gz	QDQMDVPJJKGXBL-QMMMGPOBSA-N	-1	0	281.330	-0.030	10	0		CBAERM
C[C@H]1[C@H](C(=O)[O-])CCCN1S(=O)(=O)N1CCOCC1	ZINC000384486025	336124760	/nfs/dbraw/zinc/12/47/60/336124760.db2.gz	RIUNBVGUVSMLKN-VHSXEESVSA-N	-1	0	292.357	-0.252	10	0		CBAERM
CO[C@@H]1C[C@@H](CO)N(c2ccc(C(=O)[O-])nn2)C1	ZINC000385196498	336141706	/nfs/dbraw/zinc/14/17/06/336141706.db2.gz	QWTBFSKFCZTKRH-JGVFFNPUSA-N	-1	0	253.258	-0.239	10	0		CBAERM
CC(C)CN(CC(=O)[O-])C(=O)NCCCS(N)(=O)=O	ZINC000062744495	519710888	/nfs/dbraw/zinc/71/08/88/519710888.db2.gz	WDHZFZORGFLOMI-UHFFFAOYSA-N	-1	0	295.361	-0.583	10	0		CBAERM
CCNC(=O)CN(C)C(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000049724471	521736117	/nfs/dbraw/zinc/73/61/17/521736117.db2.gz	PDXWBDWNYCOJQL-ZETCQYMHSA-N	-1	0	275.330	-0.366	10	0		CBAERM
CCN(C(=O)Cn1cccnc1=O)C(C)(C)C(=O)[O-]	ZINC000061149248	519936912	/nfs/dbraw/zinc/93/69/12/519936912.db2.gz	PKLSIAWITGYREF-UHFFFAOYSA-N	-1	0	267.285	-0.045	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)NCCC(C)(C)C(=O)[O-]	ZINC000262899188	521655380	/nfs/dbraw/zinc/65/53/80/521655380.db2.gz	DMUUBQKJDLDWOY-UHFFFAOYSA-N	-1	0	294.373	-0.115	10	0		CBAERM
CCNC(=O)[C@@H](C)NC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000049228256	521743453	/nfs/dbraw/zinc/74/34/53/521743453.db2.gz	HCSPSPAXCQGWKD-SFYZADRCSA-N	-1	0	259.306	-0.081	10	0		CBAERM
CN(CC(=O)N[C@@H](C(=O)[O-])C1CC1)c1ncccn1	ZINC000054500832	522492439	/nfs/dbraw/zinc/49/24/39/522492439.db2.gz	PKQQAKBLWJZIIW-SNVBAGLBSA-N	-1	0	264.285	-0.108	10	0		CBAERM
CNc1cc(S(=O)(=O)NCc2nnn[n-]2)ccn1	ZINC000050672814	522573622	/nfs/dbraw/zinc/57/36/22/522573622.db2.gz	YJLPHSFYCLLGOS-UHFFFAOYSA-N	-1	0	269.290	-0.885	10	0		CBAERM
COC[C@H](C)NC(=O)CN1C(=O)CC[C@H]1C(=O)[O-]	ZINC000061447992	522603417	/nfs/dbraw/zinc/60/34/17/522603417.db2.gz	PXIJYDPDOUCOHS-YUMQZZPRSA-N	-1	0	258.274	-0.787	10	0		CBAERM
COCCCNC(=O)[C@H](C)n1nnc(C(=O)[O-])c1C	ZINC000050215356	523359069	/nfs/dbraw/zinc/35/90/69/523359069.db2.gz	AZOVQLNDBYKHLP-QMMMGPOBSA-N	-1	0	270.289	-0.002	10	0		CBAERM
COC(=O)Cn1ccc(=O)nc1SCC(=O)[O-]	ZINC000052329773	523404833	/nfs/dbraw/zinc/40/48/33/523404833.db2.gz	MZUXYEGZJXMTFG-UHFFFAOYSA-N	-1	0	258.255	-0.407	10	0		CBAERM
COCCN(CC(=O)[O-])C(=O)c1ccc(=O)oc1	ZINC000049606225	523662928	/nfs/dbraw/zinc/66/29/28/523662928.db2.gz	YDKUMXDBOPWYQY-UHFFFAOYSA-N	-1	0	255.226	-0.187	10	0		CBAERM
CCc1c(C(=O)[O-])nnn1Cc1nnnn1C1CC1	ZINC000050214097	523706544	/nfs/dbraw/zinc/70/65/44/523706544.db2.gz	UKGRHMJMECANMU-UHFFFAOYSA-N	-1	0	263.261	-0.092	10	0		CBAERM
CNC(=O)Cn1nnc(C(=O)[O-])c1-c1cccnc1	ZINC000062316255	524076516	/nfs/dbraw/zinc/07/65/16/524076516.db2.gz	FEZXTBCKNFCBNX-UHFFFAOYSA-N	-1	0	261.241	-0.216	10	0		CBAERM
C[C@H]1CN(C(=O)NC(=O)/C=C/C(=O)[O-])CCCO1	ZINC000061935121	524492674	/nfs/dbraw/zinc/49/26/74/524492674.db2.gz	JIKLGRQVMZEYBE-RTMURIBGSA-N	-1	0	256.258	-0.026	10	0		CBAERM
C[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604022	525075759	/nfs/dbraw/zinc/07/57/59/525075759.db2.gz	VVHIHCMEMDVQOA-NKWVEPMBSA-N	-1	0	264.303	-0.807	10	0		CBAERM
C[C@@]1(C(=O)[O-])CCCN(C(=O)c2nonc2N)C1	ZINC000062870526	525816486	/nfs/dbraw/zinc/81/64/86/525816486.db2.gz	HPMHCTXQHSBBTD-SNVBAGLBSA-N	-1	0	254.246	-0.021	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)Cc1csc(N)n1)C(=O)[O-]	ZINC000055272798	525848362	/nfs/dbraw/zinc/84/83/62/525848362.db2.gz	LGEOTWNWOBPIFM-CLZZGJSISA-N	-1	0	259.287	-0.782	10	0		CBAERM
Cc1cnc(CNC(=O)N[C@@H](CO)C(=O)[O-])cn1	ZINC000061323241	526031201	/nfs/dbraw/zinc/03/12/01/526031201.db2.gz	AOPGNBZPNQZFKU-QMMMGPOBSA-N	-1	0	254.246	-0.970	10	0		CBAERM
O=C([O-])[C@H](CCO)NC(=O)N[C@@H]1CCCC[C@@H]1O	ZINC000052012249	526300346	/nfs/dbraw/zinc/30/03/46/526300346.db2.gz	KGHJINQJOXNRSZ-VGMNWLOBSA-N	-1	0	260.290	-0.575	10	0		CBAERM
Cc1csc(CNC(=O)N[C@@H](CO)C(=O)[O-])n1	ZINC000049540128	526352298	/nfs/dbraw/zinc/35/22/98/526352298.db2.gz	SJUQNGZJPGCTKN-LURJTMIESA-N	-1	0	259.287	-0.304	10	0		CBAERM
O=C([O-])c1cc(S(=O)(=O)NCCOCCO)c[nH]1	ZINC000052925595	526355120	/nfs/dbraw/zinc/35/51/20/526355120.db2.gz	NBYGXTYRELQGPP-UHFFFAOYSA-N	-1	0	278.286	-1.000	10	0		CBAERM
O=C([O-])c1nnn(C[C@H](O)CO)c1-c1ccncc1	ZINC000062305863	526412087	/nfs/dbraw/zinc/41/20/87/526412087.db2.gz	KZSGFGRWNIYAKV-QMMMGPOBSA-N	-1	0	264.241	-0.609	10	0		CBAERM
NC(=O)C[C@H](NC(=O)NCc1nccs1)C(=O)[O-]	ZINC000049539775	526907341	/nfs/dbraw/zinc/90/73/41/526907341.db2.gz	JZEFKUCWAQNCTH-YFKPBYRVSA-N	-1	0	272.286	-0.729	10	0		CBAERM
Cc1nc(N)sc1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000055174572	526956893	/nfs/dbraw/zinc/95/68/93/526956893.db2.gz	OXCHDYSKAUIFAW-UHNVWZDZSA-N	-1	0	259.287	-0.402	10	0		CBAERM
O=C([O-])C1CCN(C(=O)N2CCS(=O)CC2)CC1	ZINC000049693161	527563509	/nfs/dbraw/zinc/56/35/09/527563509.db2.gz	BJRMWWVGGDYJIL-UHFFFAOYSA-N	-1	0	274.342	-0.033	10	0		CBAERM
Nc1ncc(S(=O)(=O)[N-]c2cnccn2)cn1	ZINC000050659514	527565253	/nfs/dbraw/zinc/56/52/53/527565253.db2.gz	JMXJQDVUPCJGMP-UHFFFAOYSA-N	-1	0	252.259	-0.350	10	0		CBAERM
O=C([O-])CC(=O)N1CCC(C(=O)NCCCO)CC1	ZINC000050917569	527566863	/nfs/dbraw/zinc/56/68/63/527566863.db2.gz	JCEUWVGNHYYNFP-UHFFFAOYSA-N	-1	0	272.301	-0.802	10	0		CBAERM
O=C([O-])COCC(=O)NC(=O)N1C[C@@H]2CC[C@H]1C2	ZINC000049717150	527613591	/nfs/dbraw/zinc/61/35/91/527613591.db2.gz	DOWHMBOKBCDORB-SFYZADRCSA-N	-1	0	256.258	-0.192	10	0		CBAERM
O=C([O-])[C@@H](NC(=O)NCC(=O)NC1CC1)C1CC1	ZINC000054524761	527651452	/nfs/dbraw/zinc/65/14/52/527651452.db2.gz	HBALIEKHDIBGHY-VIFPVBQESA-N	-1	0	255.274	-0.573	10	0		CBAERM
O=C([O-])[C@@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C1CC1	ZINC000054524216	527652112	/nfs/dbraw/zinc/65/21/12/527652112.db2.gz	BHWPHZKVPPEAFZ-SFYZADRCSA-N	-1	0	276.314	-0.664	10	0		CBAERM
CCS(=O)(=O)CC(=O)N1C[C@H](OC)C[C@H]1C(=O)[O-]	ZINC000262097966	535611452	/nfs/dbraw/zinc/61/14/52/535611452.db2.gz	DWFKIHKNLHQAOF-SFYZADRCSA-N	-1	0	279.314	-0.878	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)NCC(C)(C)C(=O)[O-]	ZINC000262160998	535655356	/nfs/dbraw/zinc/65/53/56/535655356.db2.gz	VDIWWXUPULODHV-UHFFFAOYSA-N	-1	0	280.346	-0.505	10	0		CBAERM
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027030	571765476	/nfs/dbraw/zinc/76/54/76/571765476.db2.gz	QZOSVNLXLSNHQK-VHSXEESVSA-N	-1	0	296.279	-0.694	10	0	endogenous,in-man	CBAERM
O=C([O-])[C@H](Cc1ccc(O)cc1)N1C(=O)CNC1=O	ZINC000071754184	574416585	/nfs/dbraw/zinc/41/65/85/574416585.db2.gz	PRHSYZBLRKEPLH-VIFPVBQESA-N	-1	0	264.237	-0.060	10	0	endogenous,in-vitro	CBAERM
C[C@@H]1CCN(C(=O)Cn2cnnn2)[C@@H](C(=O)[O-])C1	ZINC000125554864	582120932	/nfs/dbraw/zinc/12/09/32/582120932.db2.gz	ZLEKSRLLFIYNJH-HTQZYQBOSA-N	-1	0	253.262	-0.615	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)N[C@@H]2CCCNC2=O)O1	ZINC000222657780	582128728	/nfs/dbraw/zinc/12/87/28/582128728.db2.gz	KPWDSRUDECFPNJ-PRJMDXOYSA-N	-1	0	256.258	-0.987	10	0		CBAERM
CCC[C@](C)(O)CNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000230685085	582129486	/nfs/dbraw/zinc/12/94/86/582129486.db2.gz	ZJGRQOCPNIBJKD-JTQLQIEISA-N	-1	0	291.329	-0.063	10	0		CBAERM
CCOC(=O)Cn1cc(C2(O)CC(C(=O)[O-])C2)nn1	ZINC000757123197	582305040	/nfs/dbraw/zinc/30/50/40/582305040.db2.gz	QVBJJHNPSGAJOG-UHFFFAOYSA-N	-1	0	269.257	-0.477	10	0		CBAERM
O=S(=O)([O-])CCNc1cnn(CCOCCO)c1	ZINC000757136710	582305121	/nfs/dbraw/zinc/30/51/21/582305121.db2.gz	PIARNORUYJSHDD-UHFFFAOYSA-N	-1	0	279.318	-0.808	10	0		CBAERM
CNC(=O)C1(C(=O)N2CCC[C@]2(COC)C(=O)[O-])CC1	ZINC000888077021	584482917	/nfs/dbraw/zinc/48/29/17/584482917.db2.gz	DJAMGUYCOSDVLL-ZDUSSCGKSA-N	-1	0	284.312	-0.395	10	0		CBAERM
CCn1[n-]nnc1=NC(=O)N1CC[C@H](c2cnn(C)c2)C1	ZINC000888338206	584493182	/nfs/dbraw/zinc/49/31/82/584493182.db2.gz	PWIXHBTUOVANAH-VIFPVBQESA-N	-1	0	290.331	-0.130	10	0		CBAERM
CCN1CCO[C@@H](C(=O)N2CCC[C@H]2c2nnn[n-]2)C1	ZINC000900390663	584802374	/nfs/dbraw/zinc/80/23/74/584802374.db2.gz	FHHOKXSDMNCSKR-VHSXEESVSA-N	-1	0	280.332	-0.416	10	0		CBAERM
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H]1c1nnn[n-]1	ZINC000900395252	584802559	/nfs/dbraw/zinc/80/25/59/584802559.db2.gz	WKFBYCNHGJQJCY-BDAKNGLRSA-N	-1	0	296.356	-0.215	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1cnc2ccccc2n1	ZINC000035098665	656000615	/nfs/dbraw/zinc/00/06/15/656000615.db2.gz	WJAIRFUIDZVJNZ-UHFFFAOYSA-N	-1	0	288.263	-0.440	10	0		CBAERM
CCC[C@H](NC(=O)c1ccc(=O)n(CCOC)n1)C(=O)[O-]	ZINC000036836087	656001446	/nfs/dbraw/zinc/00/14/46/656001446.db2.gz	QGIFTXGYQCKCIN-JTQLQIEISA-N	-1	0	297.311	-0.127	10	0		CBAERM
CCC[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000036837386	656001685	/nfs/dbraw/zinc/00/16/85/656001685.db2.gz	XGSQMZDVXQIWLQ-JGVFFNPUSA-N	-1	0	263.315	-0.209	10	0		CBAERM
O=C([O-])[C@H]1CCCCCN1C(=O)Cn1cnnn1	ZINC000080986995	656049176	/nfs/dbraw/zinc/04/91/76/656049176.db2.gz	STOYGZTXMBCRDT-MRVPVSSYSA-N	-1	0	253.262	-0.471	10	0		CBAERM
COC[C@H]1CCN(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])C1	ZINC000081107145	656049249	/nfs/dbraw/zinc/04/92/49/656049249.db2.gz	VUOMRTNCUNJKGR-IVZWLZJFSA-N	-1	0	272.301	-0.406	10	0		CBAERM
CN(C[C@H]1CCCO1)C(=O)c1cn(CC(=O)[O-])nn1	ZINC000090718702	656056858	/nfs/dbraw/zinc/05/68/58/656056858.db2.gz	ZTZVWWMYATYEEQ-MRVPVSSYSA-N	-1	0	268.273	-0.386	10	0		CBAERM
O=C([N-]S(=O)(=O)c1ccccc1F)[C@H]1CNC(=O)C1	ZINC000195285189	656104434	/nfs/dbraw/zinc/10/44/34/656104434.db2.gz	FZAREBJDTMQXDP-SSDOTTSWSA-N	-1	0	286.284	-0.233	10	0		CBAERM
CCNC(=O)CN(C)C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000222586401	656104876	/nfs/dbraw/zinc/10/48/76/656104876.db2.gz	YHMTYUOKZOVENK-JGVFFNPUSA-N	-1	0	258.274	-0.787	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](C(=O)NC[C@H]2CCC[C@@H]2O)O1	ZINC000230117928	656111617	/nfs/dbraw/zinc/11/16/17/656111617.db2.gz	BSARMVOHAGWTPO-XFWSIPNHSA-N	-1	0	257.286	-0.104	10	0		CBAERM
CC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)C1	ZINC000230115952	656111624	/nfs/dbraw/zinc/11/16/24/656111624.db2.gz	KOIWQAJIHPVTKD-GARJFASQSA-N	-1	0	284.312	-0.254	10	0		CBAERM
CCOCCCN(C[C@@H](C)C(=O)[O-])C(=O)Cn1cnnn1	ZINC000262344236	656131369	/nfs/dbraw/zinc/13/13/69/656131369.db2.gz	ACDTZGJBQVVNHH-SNVBAGLBSA-N	-1	0	299.331	-0.351	10	0		CBAERM
CCO[C@@H]1COC[C@H]1NC(=O)N(C)CCC(=O)[O-]	ZINC000263338165	656134185	/nfs/dbraw/zinc/13/41/85/656134185.db2.gz	DUDUYZIJMZTYKX-RKDXNWHRSA-N	-1	0	260.290	-0.094	10	0		CBAERM
COC(=O)c1ncsc1S(=O)(=O)[N-][C@H](C)[C@H](C)O	ZINC000344909905	656154451	/nfs/dbraw/zinc/15/44/51/656154451.db2.gz	DJKINVHBKUPMLE-RITPCOANSA-N	-1	0	294.354	-0.023	10	0		CBAERM
Cn1[n-]nnc1=NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O	ZINC000702843645	656182062	/nfs/dbraw/zinc/18/20/62/656182062.db2.gz	FVKFDXVTEJGDMK-RKDXNWHRSA-N	-1	0	298.347	-0.728	10	0		CBAERM
COCCOC1CN(C(=O)NC2CC(C(=O)[O-])C2)C1	ZINC000707229822	656189603	/nfs/dbraw/zinc/18/96/03/656189603.db2.gz	UXYGQCWAHPXTKR-UHFFFAOYSA-N	-1	0	272.301	-0.094	10	0		CBAERM
O=C([O-])C1(C(=O)N2CCO[C@H](CO)C2)CCSCC1	ZINC000707449063	656189995	/nfs/dbraw/zinc/18/99/95/656189995.db2.gz	KOBZQMLWUSTMOK-VIFPVBQESA-N	-1	0	289.353	-0.196	10	0		CBAERM
COCC1CC(NC(=O)NCCOCC(=O)[O-])C1	ZINC000713925543	656213998	/nfs/dbraw/zinc/21/39/98/656213998.db2.gz	ARPHMDPAXAXTLX-UHFFFAOYSA-N	-1	0	260.290	-0.188	10	0		CBAERM
COCCS(=O)(=O)N[C@H]1C=CC[C@H](C(=O)[O-])C1	ZINC000714163574	656214884	/nfs/dbraw/zinc/21/48/84/656214884.db2.gz	IOPAFHWGDIPSPR-IUCAKERBSA-N	-1	0	263.315	-0.028	10	0		CBAERM
O=C([O-])[C@H]1CCC[C@@H]1S(=O)(=O)N1CCOCC1	ZINC000236455340	804061399	/nfs/dbraw/zinc/06/13/99/804061399.db2.gz	GLYVMWCLGOLCJH-IUCAKERBSA-N	-1	0	263.315	-0.098	10	0		CBAERM
[NH3+]Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000082698686	178199524	/nfs/dbraw/zinc/19/95/24/178199524.db2.gz	ZKWCLVJFGAIPPI-VIFPVBQESA-N	-1	0	266.253	-0.197	10	0		CBAERM
CC(=O)N[C@H](C)C(=O)N1CCOC[C@H]1CC(=O)[O-]	ZINC000128283027	187362322	/nfs/dbraw/zinc/36/23/22/187362322.db2.gz	NQJAFKWCMIOFFK-VXNVDRBHSA-N	-1	0	258.274	-0.787	10	0		CBAERM
C[C@@H]1C(=O)NCCN1C(=O)N1CC[C@](C)(C(=O)[O-])C1	ZINC000104125490	185899807	/nfs/dbraw/zinc/89/98/07/185899807.db2.gz	JESCMQRETVVPKW-PELKAZGASA-N	-1	0	269.301	-0.277	10	0		CBAERM
C[C@H]1C(=O)NCCN1C(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000104143836	185909896	/nfs/dbraw/zinc/90/98/96/185909896.db2.gz	VDFGIYIPZIQDJR-POYBYMJQSA-N	-1	0	255.274	-0.621	10	0		CBAERM
C[C@H]1C(=O)NCCN1C(=O)N[C@H](C(=O)[O-])C1CC1	ZINC000104143830	185910221	/nfs/dbraw/zinc/91/02/21/185910221.db2.gz	VDFGIYIPZIQDJR-XPUUQOCRSA-N	-1	0	255.274	-0.621	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)N(C)C[C@@H]1CCCOC1)C(=O)[O-]	ZINC000104192794	185923271	/nfs/dbraw/zinc/92/32/71/185923271.db2.gz	JITOZWTWYHGGOB-KXUCPTDWSA-N	-1	0	274.317	-0.112	10	0		CBAERM
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CCNC(=O)CNC(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1	ZINC000104212982	185932891	/nfs/dbraw/zinc/93/28/91/185932891.db2.gz	OZSOYXRRZQJWFG-YUMQZZPRSA-N	-1	0	257.290	-0.515	10	0		CBAERM
CC[C@@H]1SC[C@H](C(=O)[O-])N1C(=O)[C@@H](C)NC(N)=O	ZINC000104262635	185947903	/nfs/dbraw/zinc/94/79/03/185947903.db2.gz	HGTWCFVOFVSEQY-QYNIQEEDSA-N	-1	0	275.330	-0.192	10	0		CBAERM
Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])o2)c1=O	ZINC000104300401	185959186	/nfs/dbraw/zinc/95/91/86/185959186.db2.gz	GNGCVUDSNKEGSK-UHFFFAOYSA-N	-1	0	250.210	-0.114	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)NCCOCC(F)(F)F)C(=O)[O-]	ZINC000104438037	186001914	/nfs/dbraw/zinc/00/19/14/186001914.db2.gz	ANUFJWXEQODEBE-WDSKDSINSA-N	-1	0	288.222	-0.302	10	0		CBAERM
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CN1C[C@@H](C(=O)NCCc2nc(C(=O)[O-])cs2)CC1=O	ZINC000090940538	180068849	/nfs/dbraw/zinc/06/88/49/180068849.db2.gz	FCBKKRDHCKYGAT-ZETCQYMHSA-N	-1	0	297.336	-0.022	10	0		CBAERM
C/C(C(=O)[O-])=C(\C)C(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000110459531	186297481	/nfs/dbraw/zinc/29/74/81/186297481.db2.gz	YFQKVLSGNZMTRM-HJWRWDBZSA-N	-1	0	290.341	-0.489	10	0		CBAERM
C[C@H]([NH3+])C(=O)N[C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	ZINC000003961865	351315575	/nfs/dbraw/zinc/31/55/75/351315575.db2.gz	UPSXYNJDCKOCFD-QIMCWZKGSA-N	-1	0	256.258	-0.986	10	0	in-man	CBAERM
CCN(CC)S(=O)(=O)c1cn(CC(=O)[O-])cn1	ZINC000032917864	351381547	/nfs/dbraw/zinc/38/15/47/351381547.db2.gz	YXZLMOQFABWJOI-UHFFFAOYSA-N	-1	0	261.303	-0.002	10	0		CBAERM
O=C([O-])[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000033963243	351382837	/nfs/dbraw/zinc/38/28/37/351382837.db2.gz	UDTQUOJQGJBORK-XPORZQOISA-N	-1	0	284.264	-0.905	10	0	in-vitro	CBAERM
C[C@@H]1CN(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])C[C@H](C)O1	ZINC000040530705	351416633	/nfs/dbraw/zinc/41/66/33/351416633.db2.gz	WMZRQIBIUOTKPT-RNJXMRFFSA-N	-1	0	273.289	-0.866	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-]	ZINC000040530689	351416739	/nfs/dbraw/zinc/41/67/39/351416739.db2.gz	YXDQSVIMGMOOTB-XAVMHZPKSA-N	-1	0	260.290	-0.361	10	0		CBAERM
CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050026783	351497545	/nfs/dbraw/zinc/49/75/45/351497545.db2.gz	YBAFDPFAUTYYRW-JGVFFNPUSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
COC(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)[O-]	ZINC000071337646	351644406	/nfs/dbraw/zinc/64/44/06/351644406.db2.gz	IQYFJXLUWZCCRF-ZETCQYMHSA-N	-1	0	260.246	-0.956	10	0		CBAERM
COC[C@@H]1CCN(C(=O)N[C@@H](CC(=O)OC)C(=O)[O-])C1	ZINC000081107295	351702344	/nfs/dbraw/zinc/70/23/44/351702344.db2.gz	ZWMWHKJCICLWEY-BDAKNGLRSA-N	-1	0	288.300	-0.319	10	0		CBAERM
CN(C[C@@H](O)c1cccc(O)c1)C(=O)C[C@H](O)C(=O)[O-]	ZINC000097974968	351779738	/nfs/dbraw/zinc/77/97/38/351779738.db2.gz	CMWKDGIRLPFQMB-WDEREUQCSA-N	-1	0	283.280	-0.280	10	0		CBAERM
CN1CCN(C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)[O-])CC1	ZINC000145042151	351927126	/nfs/dbraw/zinc/92/71/26/351927126.db2.gz	JUQMLSGOTNKJKI-LNFKQOIKSA-N	-1	0	268.313	-0.361	10	0		CBAERM
COC[C@@H](NC(=O)N(C)C1CCOCC1)C(=O)[O-]	ZINC000159424354	351963491	/nfs/dbraw/zinc/96/34/91/351963491.db2.gz	KOBREHQKQWPIMK-SECBINFHSA-N	-1	0	260.290	-0.094	10	0		CBAERM
NS(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-]	ZINC000163351123	351981674	/nfs/dbraw/zinc/98/16/74/351981674.db2.gz	WFCFEAJAZHOQEQ-SECBINFHSA-N	-1	0	256.283	-0.126	10	0		CBAERM
COC(=O)C[C@@H](NC(=O)N(C)C1CCOCC1)C(=O)[O-]	ZINC000214161590	352229484	/nfs/dbraw/zinc/22/94/84/352229484.db2.gz	AYGYIUQDMZMFIF-SECBINFHSA-N	-1	0	288.300	-0.177	10	0		CBAERM
O=C([O-])CCc1cn(CC(=O)N2CCOCC2)nn1	ZINC000231074631	352276092	/nfs/dbraw/zinc/27/60/92/352276092.db2.gz	AUPHFEFZRLLVRB-UHFFFAOYSA-N	-1	0	268.273	-0.846	10	0		CBAERM
CCOC(=O)CC[C@H](NC(=O)N1CCOCC1)C(=O)[O-]	ZINC000233686178	352281303	/nfs/dbraw/zinc/28/13/03/352281303.db2.gz	OKUXLFIYFDAVLV-VIFPVBQESA-N	-1	0	288.300	-0.175	10	0		CBAERM
CCOCc1nc2c(nnn2CC(=O)[O-])c(=O)[nH]1	ZINC000253561608	352383656	/nfs/dbraw/zinc/38/36/56/352383656.db2.gz	CHAKRMGEKRVQKD-UHFFFAOYSA-N	-1	0	253.218	-0.452	10	0		CBAERM
Cc1noc(COCC(=O)N(CC(=O)[O-])C2CC2)n1	ZINC000262187241	352409035	/nfs/dbraw/zinc/40/90/35/352409035.db2.gz	RTOFAKVMZGMFCC-UHFFFAOYSA-N	-1	0	269.257	-0.030	10	0		CBAERM
O=C([O-])CCNC(=O)N1CC(NC(=O)C2CCC2)C1	ZINC000263332333	352443216	/nfs/dbraw/zinc/44/32/16/352443216.db2.gz	COVWYLJAIGVTGX-UHFFFAOYSA-N	-1	0	269.301	-0.229	10	0		CBAERM
O=C([N-]n1cn[nH]c1=O)C(F)(F)Br	ZINC000306231223	352752171	/nfs/dbraw/zinc/75/21/71/352752171.db2.gz	BWHWZIXZWWCYLN-UHFFFAOYSA-N	-1	0	256.994	-0.371	10	0		CBAERM
C[C@H]1[C@]2(CCS1(=O)=O)N[C@@H](C(=O)[O-])CS2	ZINC000307691009	352754129	/nfs/dbraw/zinc/75/41/29/352754129.db2.gz	OCECSZGFZHLZDM-SHYZEUOFSA-N	-1	0	251.329	-0.321	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)N[C@H]1CCCOCC1	ZINC000311936260	352771954	/nfs/dbraw/zinc/77/19/54/352771954.db2.gz	VIWZUAALGGNTFC-ZETCQYMHSA-N	-1	0	289.313	-0.045	10	0		CBAERM
O=C([O-])Cn1cc(CNC(=O)C[C@H]2CCCCO2)nn1	ZINC000167236374	137626990	/nfs/dbraw/zinc/62/69/90/137626990.db2.gz	BEDWYSDOZZTQOZ-SNVBAGLBSA-N	-1	0	282.300	-0.062	10	0		CBAERM
C[C@@H](CC(=O)[O-])NS(=O)(=O)[C@@H]1CCCOC1	ZINC000336743598	353050800	/nfs/dbraw/zinc/05/08/00/353050800.db2.gz	PGSUKVUXJKWMTF-JGVFFNPUSA-N	-1	0	251.304	-0.052	10	0		CBAERM
CC(=O)NC[C@H]1CN(C(=O)c2ccc(C(=O)[O-])o2)CCO1	ZINC000262141101	137708196	/nfs/dbraw/zinc/70/81/96/137708196.db2.gz	IOFQRBKBXDGQHH-VIFPVBQESA-N	-1	0	296.279	-0.045	10	0		CBAERM
CC[C@H](NC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000262162733	137708386	/nfs/dbraw/zinc/70/83/86/137708386.db2.gz	VLGKFZJPIDGLRQ-ZETCQYMHSA-N	-1	0	266.319	-0.753	10	0		CBAERM
CC[C@@H](C)N(CC(=O)[O-])C(=O)CN(C)S(=O)(=O)CC	ZINC000262087343	137706643	/nfs/dbraw/zinc/70/66/43/137706643.db2.gz	FHDWBDSPVOBDAZ-SECBINFHSA-N	-1	0	294.373	-0.020	10	0		CBAERM
C[C@H](CNC(=O)c1cn(CC(=O)N(C)C)nn1)CC(=O)[O-]	ZINC000262250920	137711782	/nfs/dbraw/zinc/71/17/82/137711782.db2.gz	SADUEMBGQGWFMI-QMMMGPOBSA-N	-1	0	297.315	-0.793	10	0		CBAERM
C[C@H](NC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C)C(=O)N(C)C	ZINC000085407447	299218992	/nfs/dbraw/zinc/21/89/92/299218992.db2.gz	IRZXAFUBITVNCP-BIIVOSGPSA-N	-1	0	256.302	-0.064	10	0		CBAERM
C[C@H]1CO[C@@H]2Cn3cc(C(=O)[O-])c(=O)cc3C(=O)N21	ZINC000584907296	355045705	/nfs/dbraw/zinc/04/57/05/355045705.db2.gz	JTRQVGDRPMTKBL-QUBYGPBYSA-N	-1	0	264.237	-0.253	10	0		CBAERM
O=C([O-])C=C1CC(=O)N([C@H]2CCS(=O)(=O)C2)N1	ZINC000020268209	304044128	/nfs/dbraw/zinc/04/41/28/304044128.db2.gz	WTSPVFWJQKNPQD-ZETCQYMHSA-N	-1	0	260.271	-0.764	10	0		CBAERM
O=S(=O)(c1ccccc1)N1CCOC[C@@H]1c1nnn[n-]1	ZINC000616642265	356105169	/nfs/dbraw/zinc/10/51/69/356105169.db2.gz	WXONUCPFDJFBSG-SNVBAGLBSA-N	-1	0	295.324	-0.038	10	0		CBAERM
O=S(=O)(c1ccccc1)N1CCO[C@H](c2nnn[n-]2)C1	ZINC000616644135	356105866	/nfs/dbraw/zinc/10/58/66/356105866.db2.gz	PRJYUQMEQCQBHB-JTQLQIEISA-N	-1	0	295.324	-0.038	10	0		CBAERM
NS(=O)(=O)N1c2ccccc2NC[C@H]1C(=O)[O-]	ZINC000616684627	356108775	/nfs/dbraw/zinc/10/87/75/356108775.db2.gz	NBQASGQCHMSISG-QMMMGPOBSA-N	-1	0	257.271	-0.425	10	0		CBAERM
NS(=O)(=O)N1CCc2ccccc2[C@H]1c1nnn[n-]1	ZINC000616690518	356109303	/nfs/dbraw/zinc/10/93/03/356109303.db2.gz	OVDXWJNCMVFGEN-VIFPVBQESA-N	-1	0	280.313	-0.649	10	0		CBAERM
NS(=O)(=O)N1CCOC[C@H]1c1ccccc1C(=O)[O-]	ZINC000616642741	356104367	/nfs/dbraw/zinc/10/43/67/356104367.db2.gz	TZCRXGRRFPOESQ-JTQLQIEISA-N	-1	0	286.309	-0.038	10	0		CBAERM
O=S(=O)(N[C@@H]1CCOC[C@@H]1O)c1ccccc1[O-]	ZINC000625590585	356476241	/nfs/dbraw/zinc/47/62/41/356476241.db2.gz	IPCXEDKZINHEOI-SCZZXKLOSA-N	-1	0	273.310	-0.180	10	0		CBAERM
CN(CC(=O)[O-])C(=O)N[C@@H]1CCN(C2CCC2)C1=O	ZINC000626787911	356549219	/nfs/dbraw/zinc/54/92/19/356549219.db2.gz	SMPLVGVUVZEGTC-SECBINFHSA-N	-1	0	269.301	-0.134	10	0		CBAERM
CCCNS(=O)(=O)N1CCSC[C@H]1C(=O)[O-]	ZINC000160437492	283393072	/nfs/dbraw/zinc/39/30/72/283393072.db2.gz	ZUYUDRUOSWNNLO-ZETCQYMHSA-N	-1	0	268.360	-0.267	10	0		CBAERM
Cc1nc(=NC(=O)[C@@H]2CC(=O)N(c3cn[nH]c3)C2)s[n-]1	ZINC000330101554	202612504	/nfs/dbraw/zinc/61/25/04/202612504.db2.gz	FHJUVFMZOIGUBS-SSDOTTSWSA-N	-1	0	292.324	-0.017	10	0		CBAERM
CCC[C@H](CNC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000263216664	283879263	/nfs/dbraw/zinc/87/92/63/283879263.db2.gz	PSJYYLNCTYDVJL-SECBINFHSA-N	-1	0	294.373	-0.115	10	0		CBAERM
O=C([O-])[C@@H]1CSCCN1S(=O)(=O)N1CCCC1	ZINC000214845332	304137291	/nfs/dbraw/zinc/13/72/91/304137291.db2.gz	PMIBDWQIPFJQKR-QMMMGPOBSA-N	-1	0	280.371	-0.171	10	0		CBAERM
C[C@H](Nc1nnc(C(C)(C)C)c(=O)n1N)C(=O)[O-]	ZINC000226822888	372877042	/nfs/dbraw/zinc/87/70/42/372877042.db2.gz	GJDJZDFCQDFROH-YFKPBYRVSA-N	-1	0	255.278	-0.465	10	0		CBAERM
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000035123478	304176091	/nfs/dbraw/zinc/17/60/91/304176091.db2.gz	SISPNTRQQLNRHH-BBBLOLIVSA-N	-1	0	287.337	-0.043	10	0		CBAERM
O=C([O-])[C@H]1Cn2cnnc2CN1C(=O)[C@@H]1CCCS1	ZINC000643857278	374453360	/nfs/dbraw/zinc/45/33/60/374453360.db2.gz	VJDCIZLMNSEWFL-SFYZADRCSA-N	-1	0	282.325	-0.031	10	0		CBAERM
CN1C[C@H](C(=O)NC2(C(=O)[O-])CCSCC2)CC1=O	ZINC000262119151	190048564	/nfs/dbraw/zinc/04/85/64/190048564.db2.gz	IOTBHWNHKVYGLB-MRVPVSSYSA-N	-1	0	286.353	-0.069	10	0		CBAERM
CCC[C@H](NC(=O)[C@@H]1CCCN1C(N)=O)C(=O)[O-]	ZINC000262291287	190052087	/nfs/dbraw/zinc/05/20/87/190052087.db2.gz	BURZPHPOSUNHQD-YUMQZZPRSA-N	-1	0	257.290	-0.101	10	0		CBAERM
O=C([O-])[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000013523501	304209571	/nfs/dbraw/zinc/20/95/71/304209571.db2.gz	XXJOOMMTHULGSD-ULHKAFAUSA-N	-1	0	286.305	-0.329	10	0		CBAERM
CCN(CCC(=O)OC)C(=O)Cn1[n-]c(=O)ccc1=O	ZINC000038024407	284864591	/nfs/dbraw/zinc/86/45/91/284864591.db2.gz	PSVFBSVIEJWPHO-UHFFFAOYSA-N	-1	0	283.284	-0.640	10	0		CBAERM
O=C([O-])c1cccc(S(=O)(=O)N[C@@H]2CCCNC2=O)c1	ZINC000050397463	207355739	/nfs/dbraw/zinc/35/57/39/207355739.db2.gz	NQRLRKXTWKPXSP-SNVBAGLBSA-N	-1	0	298.320	-0.058	10	0		CBAERM
O=C([O-])c1ccccc1S(=O)(=O)N[C@@H]1CCCNC1=O	ZINC000006095210	304271512	/nfs/dbraw/zinc/27/15/12/304271512.db2.gz	DNVZLFNJKSGFRV-SECBINFHSA-N	-1	0	298.320	-0.058	10	0		CBAERM
O=C([O-])c1c[nH]c2nc(N3CCOCC3)nn2c1=O	ZINC000040351267	304279653	/nfs/dbraw/zinc/27/96/53/304279653.db2.gz	XOIZCVLXUXJOEG-UHFFFAOYSA-N	-1	0	265.229	-0.635	10	0		CBAERM
CCOCCS(=O)(=O)N1CCSC[C@H]1C(=O)[O-]	ZINC000214852073	286119870	/nfs/dbraw/zinc/11/98/70/286119870.db2.gz	RNQGTIINZIHIJH-QMMMGPOBSA-N	-1	0	283.371	-0.145	10	0		CBAERM
COC[C@@H]1C[C@H](OC)CN1C(=O)[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000263563398	292936790	/nfs/dbraw/zinc/93/67/90/292936790.db2.gz	DICQHTHSHJVMQO-QEYWKRMJSA-N	-1	0	257.286	-0.031	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)CN1CCCS1(=O)=O)C(=O)[O-]	ZINC000262209326	286793946	/nfs/dbraw/zinc/79/39/46/286793946.db2.gz	TWBVMPYSBMIZQP-PSASIEDQSA-N	-1	0	292.357	-0.363	10	0		CBAERM
COC(=O)c1cc(=O)n(-c2nnc(C)c(=O)[n-]2)[n-]1	ZINC000005543956	170111010	/nfs/dbraw/zinc/11/10/10/170111010.db2.gz	TVZKZELZXCCXKR-UHFFFAOYSA-N	-1	0	251.202	-0.849	10	0		CBAERM
COCCOCCOCCOCCOCC(=O)[O-]	ZINC000005701170	170130752	/nfs/dbraw/zinc/13/07/52/170130752.db2.gz	DDTZAHIJJCRGFT-UHFFFAOYSA-N	-1	0	266.290	-0.216	10	0		CBAERM
C[C@H](NC(=O)NCCCN1CCOCC1)C(=O)[O-]	ZINC000006175319	170180639	/nfs/dbraw/zinc/18/06/39/170180639.db2.gz	SLWKSWUNBNMHTP-VIFPVBQESA-N	-1	0	259.306	-0.519	10	0		CBAERM
O=C(CCc1n[nH]c(=O)[n-]c1=O)N1CCCCC1	ZINC000008655604	170344419	/nfs/dbraw/zinc/34/44/19/170344419.db2.gz	KCYHYPADXDOGBR-UHFFFAOYSA-N	-1	0	252.274	-0.597	10	0		CBAERM
Cc1ccc(S(=O)(=O)NNc2nc(=O)cn[n-]2)cc1	ZINC000009682990	170384347	/nfs/dbraw/zinc/38/43/47/170384347.db2.gz	ZEYSXFJRMKIBRV-UHFFFAOYSA-N	-1	0	281.297	-0.221	10	0		CBAERM
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013508203	170557269	/nfs/dbraw/zinc/55/72/69/170557269.db2.gz	XMBSYZWANAQXEV-QWRGUYRKSA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000013512472	170557324	/nfs/dbraw/zinc/55/73/24/170557324.db2.gz	XCPSYFXODSNYLB-LLVKDONJSA-N	-1	0	264.281	-0.065	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)c1ccccc1O)C(=O)[O-]	ZINC000019265597	170764503	/nfs/dbraw/zinc/76/45/03/170764503.db2.gz	VQJRMPXFCBYFJO-MRVPVSSYSA-N	-1	0	266.253	-0.159	10	0		CBAERM
CC(=O)Nc1ccc(NS(N)(=O)=O)c(C(=O)[O-])c1	ZINC000019470870	170804783	/nfs/dbraw/zinc/80/47/83/170804783.db2.gz	ZXCVMRBTETVBKD-UHFFFAOYSA-N	-1	0	273.270	-0.041	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccc(=O)[nH]c1	ZINC000019471284	170804989	/nfs/dbraw/zinc/80/49/89/170804989.db2.gz	GATCMDNUVXOTJF-JGVFFNPUSA-N	-1	0	252.226	-0.965	10	0		CBAERM
C[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000019978631	170957733	/nfs/dbraw/zinc/95/77/33/170957733.db2.gz	JSTGMGPRNZOGFV-BQBZGAKWSA-N	-1	0	264.303	-0.712	10	0		CBAERM
O=C([O-])CCC(=O)N1CCN(C(=O)C2CC2)CC1	ZINC000020183659	171046705	/nfs/dbraw/zinc/04/67/05/171046705.db2.gz	WWKHNGFMFNFVGU-UHFFFAOYSA-N	-1	0	254.286	-0.068	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000020215856	171078378	/nfs/dbraw/zinc/07/83/78/171078378.db2.gz	SOWYKQFWNAWHSH-DTWKUNHWSA-N	-1	0	267.285	-0.303	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2cnn(C)c2)C1	ZINC000020215981	171079188	/nfs/dbraw/zinc/07/91/88/171079188.db2.gz	RUWZFFRGBZBNES-RKDXNWHRSA-N	-1	0	253.258	-0.266	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1C(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000020244613	171097546	/nfs/dbraw/zinc/09/75/46/171097546.db2.gz	WUOXAIDEKDKSFR-SSDOTTSWSA-N	-1	0	267.241	-0.858	10	0		CBAERM
CS(=O)(=O)c1ccc(NS(=O)(=O)CC(=O)[O-])cc1	ZINC000020245576	171098295	/nfs/dbraw/zinc/09/82/95/171098295.db2.gz	LVYUKBOIZNJWHJ-UHFFFAOYSA-N	-1	0	293.322	-0.084	10	0		CBAERM
COC(=O)C1CCN(S(=O)(=O)CC(=O)[O-])CC1	ZINC000020245614	171098578	/nfs/dbraw/zinc/09/85/78/171098578.db2.gz	HQZBKIHJGXJUGQ-UHFFFAOYSA-N	-1	0	265.287	-0.714	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1ccsc1)C(=O)[O-]	ZINC000020250716	171103319	/nfs/dbraw/zinc/10/33/19/171103319.db2.gz	NMENCFIMCYTLIA-ZETCQYMHSA-N	-1	0	256.283	-0.265	10	0		CBAERM
Cc1noc(C)c1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000020251256	171103892	/nfs/dbraw/zinc/10/38/92/171103892.db2.gz	PYOPBSPGPMXQHZ-ZETCQYMHSA-N	-1	0	269.257	-0.260	10	0		CBAERM
Cc1nnsc1C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000020251268	171103958	/nfs/dbraw/zinc/10/39/58/171103958.db2.gz	RPVXHGHNTKHPQY-RXMQYKEDSA-N	-1	0	272.286	-0.705	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCCCC1)C(=O)[O-]	ZINC000020254995	171108972	/nfs/dbraw/zinc/10/89/72/171108972.db2.gz	KSBHGEFUNJYFEV-HTQZYQBOSA-N	-1	0	266.319	-0.859	10	0		CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC[C@@H](C)C1)C(=O)[O-]	ZINC000020257701	171112826	/nfs/dbraw/zinc/11/28/26/171112826.db2.gz	ZLRPHRDMRNWPHT-IWSPIJDZSA-N	-1	0	280.346	-0.613	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000020258988	171113932	/nfs/dbraw/zinc/11/39/32/171113932.db2.gz	YXPZPOVSGVHYPJ-HZGVNTEJSA-N	-1	0	253.258	-0.001	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSC(=O)N1	ZINC000020258416	171114151	/nfs/dbraw/zinc/11/41/51/171114151.db2.gz	FUUXLONKJYPOOC-BQBZGAKWSA-N	-1	0	284.297	-0.653	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@@H]2CSC(=O)N2)C1	ZINC000020259833	171115850	/nfs/dbraw/zinc/11/58/50/171115850.db2.gz	SZNCGLQVMFMJRU-DSYKOEDSSA-N	-1	0	274.298	-0.488	10	0		CBAERM
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000020294165	171133882	/nfs/dbraw/zinc/13/38/82/171133882.db2.gz	UDYIVAQPJCPRML-QMMMGPOBSA-N	-1	0	287.297	-0.649	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)[O-]	ZINC000020305098	171141643	/nfs/dbraw/zinc/14/16/43/171141643.db2.gz	IKGKAVJNUFCNCT-QMMMGPOBSA-N	-1	0	294.263	-0.484	10	0		CBAERM
C[C@H](C(=O)[O-])S(=O)(=O)[C@H](C)C(=O)N1CCOCC1	ZINC000020421377	171186862	/nfs/dbraw/zinc/18/68/62/171186862.db2.gz	OZSJMMVQEOLSPI-HTQZYQBOSA-N	-1	0	279.314	-0.878	10	0		CBAERM
C[C@@H](C(=O)NCc1ccco1)S(=O)(=O)CC(=O)[O-]	ZINC000020421054	171186892	/nfs/dbraw/zinc/18/68/92/171186892.db2.gz	NTJUHZVCVPFQDJ-ZETCQYMHSA-N	-1	0	275.282	-0.216	10	0		CBAERM
COCCNC(=O)[C@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421431	171186997	/nfs/dbraw/zinc/18/69/97/171186997.db2.gz	OCVLEFNOYKOJJD-BQBZGAKWSA-N	-1	0	267.303	-0.975	10	0		CBAERM
CC[C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421036	171187049	/nfs/dbraw/zinc/18/70/49/171187049.db2.gz	BCEWGCVDYYRDHQ-RNFRBKRXSA-N	-1	0	251.304	-0.211	10	0		CBAERM
C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)CC(=O)[O-]	ZINC000020421061	171187279	/nfs/dbraw/zinc/18/72/79/171187279.db2.gz	KFIBFCZEYFQEPY-ZCFIWIBFSA-N	-1	0	251.304	-0.211	10	0		CBAERM
COCCNC(=O)[C@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421585	171187949	/nfs/dbraw/zinc/18/79/49/171187949.db2.gz	FTBWMWKDSUWXJU-ZETCQYMHSA-N	-1	0	267.303	-0.973	10	0		CBAERM
O=C([O-])/C=C/C(=O)NC(=O)NCCCn1ccnc1	ZINC000020506430	171228918	/nfs/dbraw/zinc/22/89/18/171228918.db2.gz	ILBPJADAUPYJFV-NSCUHMNNSA-N	-1	0	266.257	-0.260	10	0		CBAERM
O=C([O-])CSc1nncn1[C@@H]1CCS(=O)(=O)C1	ZINC000020583876	171257864	/nfs/dbraw/zinc/25/78/64/171257864.db2.gz	ZAOGAOGHMPTXCG-ZCFIWIBFSA-N	-1	0	277.327	-0.186	10	0		CBAERM
NC(=O)c1ccc(-n2nnnc2SCC(=O)[O-])cc1	ZINC000020587884	171259478	/nfs/dbraw/zinc/25/94/78/171259478.db2.gz	USGOWJOADWZNKF-UHFFFAOYSA-N	-1	0	279.281	-0.062	10	0		CBAERM
Cc1cnc(-c2nnc(SCC(=O)[O-])n2N)cn1	ZINC000020588402	171259931	/nfs/dbraw/zinc/25/99/31/171259931.db2.gz	PTNXSZGPRIOUHN-UHFFFAOYSA-N	-1	0	266.286	-0.066	10	0		CBAERM
O=C([O-])c1cn(CCN2C(=O)CSC2=O)nn1	ZINC000020596608	171265726	/nfs/dbraw/zinc/26/57/26/171265726.db2.gz	FHOSDHCXOICTIV-UHFFFAOYSA-N	-1	0	256.243	-0.328	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1ccccn1)C(=O)[O-]	ZINC000020597149	171265970	/nfs/dbraw/zinc/26/59/70/171265970.db2.gz	NIDSPHNYHFLVRB-QMMMGPOBSA-N	-1	0	251.242	-0.931	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1cccc(F)c1)C(=O)[O-]	ZINC000021960437	171342430	/nfs/dbraw/zinc/34/24/30/171342430.db2.gz	WVQCVOIJVJZYLU-MRVPVSSYSA-N	-1	0	254.217	-0.116	10	0		CBAERM
Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1O	ZINC000022141967	171355598	/nfs/dbraw/zinc/35/55/98/171355598.db2.gz	IMSNCLYJZKPNIU-MRVPVSSYSA-N	-1	0	266.253	-0.241	10	0		CBAERM
CC(C)C[C@@H](NC(=O)NCC(=O)N(C)C)C(=O)[O-]	ZINC000022163947	171365010	/nfs/dbraw/zinc/36/50/10/171365010.db2.gz	WATGQLCMZKMERH-MRVPVSSYSA-N	-1	0	259.306	-0.127	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)[O-]	ZINC000022171706	171368070	/nfs/dbraw/zinc/36/80/70/171368070.db2.gz	CXLWMJHHZGVDJT-MLUIRONXSA-N	-1	0	255.226	-0.338	10	0		CBAERM
CCC[C@H](NC(=O)NCC(=O)NC1CC1)C(=O)[O-]	ZINC000022172354	171368749	/nfs/dbraw/zinc/36/87/49/171368749.db2.gz	JTMYFPNYYHZREE-QMMMGPOBSA-N	-1	0	257.290	-0.183	10	0		CBAERM
CSCC[C@H](NC(=O)C1=NNC(=O)CC1)C(=O)[O-]	ZINC000033440587	171800205	/nfs/dbraw/zinc/80/02/05/171800205.db2.gz	RQKFIPCIMNPTEH-ZETCQYMHSA-N	-1	0	273.314	-0.425	10	0		CBAERM
NC(=O)C[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)[O-]	ZINC000034677872	171862160	/nfs/dbraw/zinc/86/21/60/171862160.db2.gz	DAKSQXHUHGZCIU-KZVJFYERSA-N	-1	0	254.286	-0.133	10	0		CBAERM
C[C@@H](NS(=O)(=O)c1ccsc1C(=O)[O-])C(N)=O	ZINC000035149757	172012027	/nfs/dbraw/zinc/01/20/27/172012027.db2.gz	NCCXDVDMPKCJRQ-SCSAIBSYSA-N	-1	0	278.311	-0.402	10	0		CBAERM
COC(=O)[C@H]1CCCN1C(=O)Cn1[n-]c(=O)ccc1=O	ZINC000035178878	172031946	/nfs/dbraw/zinc/03/19/46/172031946.db2.gz	RVWGSTUIXKWOGO-MRVPVSSYSA-N	-1	0	281.268	-0.887	10	0		CBAERM
Cn1nc(Nc2cccc(C(=O)[O-])c2)c(=O)n(C)c1=O	ZINC000035179306	172032753	/nfs/dbraw/zinc/03/27/53/172032753.db2.gz	MLSPKBNSTVZPFY-UHFFFAOYSA-N	-1	0	276.252	-0.079	10	0		CBAERM
C[C@@H](CO)NC(=O)Cc1csc([N-]S(C)(=O)=O)n1	ZINC000035204973	172048746	/nfs/dbraw/zinc/04/87/46/172048746.db2.gz	QRBSHVBDSSNJIM-LURJTMIESA-N	-1	0	293.370	-0.446	10	0		CBAERM
NC(=O)CCN1C(=O)c2ccc(C(=O)[O-])cc2S1(=O)=O	ZINC000035207039	172051592	/nfs/dbraw/zinc/05/15/92/172051592.db2.gz	DVRFSGJQCLHTJL-UHFFFAOYSA-N	-1	0	298.276	-0.595	10	0		CBAERM
CNC(=O)CS(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000035295923	172108115	/nfs/dbraw/zinc/10/81/15/172108115.db2.gz	NORWVRFTYJGHGI-UHFFFAOYSA-N	-1	0	271.294	-0.167	10	0		CBAERM
CC(C)CCNC(=O)NC(=O)CN(C)CC(=O)[O-]	ZINC000035305557	172119470	/nfs/dbraw/zinc/11/94/70/172119470.db2.gz	PQTUDIWMYYZLML-UHFFFAOYSA-N	-1	0	259.306	-0.125	10	0		CBAERM
CS(=O)(=O)CC[C@H](C(=O)[O-])N1C(=O)CCCCC1=O	ZINC000035323345	172125484	/nfs/dbraw/zinc/12/54/84/172125484.db2.gz	FFWCDUJFLKTFNQ-MRVPVSSYSA-N	-1	0	291.325	-0.197	10	0		CBAERM
C[C@H](NCC(=O)Nc1sccc1C(N)=O)C(=O)[O-]	ZINC000035388329	172170746	/nfs/dbraw/zinc/17/07/46/172170746.db2.gz	SGGQPEBCINCXBV-YFKPBYRVSA-N	-1	0	271.298	-0.152	10	0		CBAERM
CC(C)(C)[C@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-]	ZINC000035390080	172173372	/nfs/dbraw/zinc/17/33/72/172173372.db2.gz	BCDURCBGPPDSRA-MRVPVSSYSA-N	-1	0	253.258	-0.001	10	0		CBAERM
CC[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)[O-]	ZINC000035409248	172179646	/nfs/dbraw/zinc/17/96/46/172179646.db2.gz	MRKWIQSTGKIVKY-RKDXNWHRSA-N	-1	0	292.357	-0.363	10	0		CBAERM
CCCC[C@@H](NC(=O)CN1C(=O)CNC1=O)C(=O)[O-]	ZINC000035409896	172180622	/nfs/dbraw/zinc/18/06/22/172180622.db2.gz	GWTCEOOQVPSDGW-SSDOTTSWSA-N	-1	0	271.273	-0.702	10	0		CBAERM
CCCC[C@@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)[O-]	ZINC000035410224	172181124	/nfs/dbraw/zinc/18/11/24/172181124.db2.gz	RNJGMGJBMDQNSB-ZCFIWIBFSA-N	-1	0	269.257	-0.151	10	0		CBAERM
O=C([O-])/C=C\C(=O)N1CCN(c2ncccn2)CC1	ZINC000035551525	172258505	/nfs/dbraw/zinc/25/85/05/172258505.db2.gz	BPEYYNOOIHVOKJ-IHWYPQMZSA-N	-1	0	262.269	-0.234	10	0		CBAERM
O=C([O-])COc1ccc(S(=O)(=O)NCCO)cc1	ZINC000035598638	172287860	/nfs/dbraw/zinc/28/78/60/172287860.db2.gz	XPPKJDMKPUSBKZ-UHFFFAOYSA-N	-1	0	275.282	-0.579	10	0		CBAERM
Cn1cc(S(=O)(=O)NC(C)(C)CO)cc1C(=O)[O-]	ZINC000035600722	172289030	/nfs/dbraw/zinc/28/90/30/172289030.db2.gz	YIPBQWIHACSJNQ-UHFFFAOYSA-N	-1	0	276.314	-0.228	10	0		CBAERM
O=C([O-])CCn1cc(S(=O)(=O)NCCCO)cn1	ZINC000035659095	172334919	/nfs/dbraw/zinc/33/49/19/172334919.db2.gz	COVZTVYMXBGOTC-UHFFFAOYSA-N	-1	0	277.302	-0.982	10	0		CBAERM
CC(C)(CO)NS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035659080	172335749	/nfs/dbraw/zinc/33/57/49/172335749.db2.gz	ARTGBUOSKALTHT-UHFFFAOYSA-N	-1	0	291.329	-0.593	10	0		CBAERM
CNC(=O)c1cc(N2C[C@H](O)C[C@@H]2C(=O)[O-])ccn1	ZINC000035673559	172344375	/nfs/dbraw/zinc/34/43/75/172344375.db2.gz	VSXNZUYYLZXHLN-PSASIEDQSA-N	-1	0	265.269	-0.535	10	0		CBAERM
O=C([O-])CN1CCN(S(=O)(=O)N2CCCC2)CC1	ZINC000035680380	172351447	/nfs/dbraw/zinc/35/14/47/172351447.db2.gz	RSEQGRNNIJCPLM-UHFFFAOYSA-N	-1	0	277.346	-0.971	10	0		CBAERM
O=C([O-])CN1CCN(C(=O)c2cnsn2)CC1	ZINC000035687463	172355152	/nfs/dbraw/zinc/35/51/52/172355152.db2.gz	KKGIICICXUNGIK-UHFFFAOYSA-N	-1	0	256.287	-0.620	10	0		CBAERM
NC(=O)c1ccc(NCC(=O)NCC(=O)[O-])c(F)c1	ZINC000036886377	172782436	/nfs/dbraw/zinc/78/24/36/172782436.db2.gz	GHRFEYVXUYRZFN-UHFFFAOYSA-N	-1	0	269.232	-0.463	10	0		CBAERM
C[C@@H](NC(=O)[C@H]1CCCN1C(=O)C1CC1)C(=O)[O-]	ZINC000036973918	172841039	/nfs/dbraw/zinc/84/10/39/172841039.db2.gz	AYMAHEPISFFHBM-VXNVDRBHSA-N	-1	0	254.286	-0.023	10	0		CBAERM
CNC(=O)CNS(=O)(=O)c1ccsc1C(=O)[O-]	ZINC000037208096	173029574	/nfs/dbraw/zinc/02/95/74/173029574.db2.gz	HDHDGPKMMKGGPO-UHFFFAOYSA-N	-1	0	278.311	-0.529	10	0		CBAERM
C[C@@H](SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000037405468	173181510	/nfs/dbraw/zinc/18/15/10/173181510.db2.gz	INHXBANLDCJXKS-SFYZADRCSA-N	-1	0	295.382	-0.162	10	0		CBAERM
CCc1noc(C)c1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000037411594	173188287	/nfs/dbraw/zinc/18/82/87/173188287.db2.gz	RLTHLMNBXJEAAU-ZETCQYMHSA-N	-1	0	269.257	-0.396	10	0		CBAERM
CC(=O)c1cc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)n(C)c1	ZINC000037429945	173200456	/nfs/dbraw/zinc/20/04/56/173200456.db2.gz	NMDBQBSBAMVBJX-XCBNKYQSSA-N	-1	0	268.269	-0.209	10	0		CBAERM
CC(=O)N1CCC(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)CC1	ZINC000037431518	173201626	/nfs/dbraw/zinc/20/16/26/173201626.db2.gz	VMCAWVXXRKRBLC-OIBJUYFYSA-N	-1	0	272.301	-0.805	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)Cc1cn2ccsc2n1)C(=O)[O-]	ZINC000037432220	173202496	/nfs/dbraw/zinc/20/24/96/173202496.db2.gz	IHKHOTMVOZPLPH-IMTBSYHQSA-N	-1	0	283.309	-0.112	10	0		CBAERM
C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1)C(=O)[O-]	ZINC000037434557	173204757	/nfs/dbraw/zinc/20/47/57/173204757.db2.gz	QSAYICOUAOQTIS-RKDXNWHRSA-N	-1	0	271.317	-0.031	10	0		CBAERM
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C)C(=O)[O-]	ZINC000037434847	173205547	/nfs/dbraw/zinc/20/55/47/173205547.db2.gz	KYYIZCNFAHIWGY-HTQZYQBOSA-N	-1	0	280.346	-0.460	10	0		CBAERM
CCCn1nc(C(=O)N[C@H](C)C(=O)[O-])ccc1=O	ZINC000037434861	173205710	/nfs/dbraw/zinc/20/57/10/173205710.db2.gz	BRQCUYMHTJXXAB-SSDOTTSWSA-N	-1	0	253.258	-0.144	10	0		CBAERM
CCc1c(C(=O)N(C)CC(=O)[O-])cnc2ncnn21	ZINC000037438354	173208573	/nfs/dbraw/zinc/20/85/73/173208573.db2.gz	XERJXLNARGMXMK-UHFFFAOYSA-N	-1	0	263.257	-0.157	10	0		CBAERM
Cn1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])cc1=O	ZINC000037449801	173216634	/nfs/dbraw/zinc/21/66/34/173216634.db2.gz	HPKZZIHOFYHXQM-BDAKNGLRSA-N	-1	0	266.253	-0.955	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CCSCC(N)=O)C1	ZINC000037455420	173220872	/nfs/dbraw/zinc/22/08/72/173220872.db2.gz	AOUNCHWUPCNUNJ-HTQZYQBOSA-N	-1	0	290.341	-0.705	10	0		CBAERM
NC(=O)CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000037527633	173251831	/nfs/dbraw/zinc/25/18/31/173251831.db2.gz	QXSHFMQECCUJSQ-VIFPVBQESA-N	-1	0	271.294	-0.418	10	0		CBAERM
Cn1ccc([N-]S(=O)(=O)c2ccc(=O)[nH]c2)n1	ZINC000037561152	173271093	/nfs/dbraw/zinc/27/10/93/173271093.db2.gz	GGLGHUNWZQBNGW-UHFFFAOYSA-N	-1	0	254.271	-0.091	10	0		CBAERM
CCNC(=O)NC(=O)[C@H](C)[S@](=O)[C@@H](C)C(=O)[O-]	ZINC000037922620	173861154	/nfs/dbraw/zinc/86/11/54/173861154.db2.gz	MDRAEEZDISOSRT-SCVMFXIPSA-N	-1	0	264.303	-0.558	10	0		CBAERM
O=C([O-])[C@H]1CCCCN1S(=O)(=O)NCc1cn[nH]c1	ZINC000038005975	173968097	/nfs/dbraw/zinc/96/80/97/173968097.db2.gz	KHYAWNQJOYBXCR-SECBINFHSA-N	-1	0	288.329	-0.317	10	0		CBAERM
C[C@@H](NC(N)=O)C(=O)N1CCCC[C@@H]1CC(=O)[O-]	ZINC000038025336	174010004	/nfs/dbraw/zinc/01/00/04/174010004.db2.gz	BINDCFKQDSMLDF-HTQZYQBOSA-N	-1	0	257.290	-0.101	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)c2ccc(=O)[nH]c2)cn1	ZINC000038029769	174021214	/nfs/dbraw/zinc/02/12/14/174021214.db2.gz	WRRMVXOJNJFIJZ-UHFFFAOYSA-N	-1	0	262.225	-0.092	10	0		CBAERM
CC(C)[C@@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038030075	174021934	/nfs/dbraw/zinc/02/19/34/174021934.db2.gz	JHSIHOOIEVILOP-SECBINFHSA-N	-1	0	283.288	-0.401	10	0		CBAERM
NC(=O)CSCCC(=O)Nc1cnn(CC(=O)[O-])c1	ZINC000038030124	174021941	/nfs/dbraw/zinc/02/19/41/174021941.db2.gz	LHERRAHQQDNLKP-UHFFFAOYSA-N	-1	0	286.313	-0.485	10	0		CBAERM
O=C([O-])[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C1CCCCC1	ZINC000038036325	174035205	/nfs/dbraw/zinc/03/52/05/174035205.db2.gz	QNIQTKXRZFQMOD-SECBINFHSA-N	-1	0	295.295	-0.174	10	0		CBAERM
O=C(CN1C(=O)CNC1=O)N[C@@H](C(=O)[O-])C1CCCCC1	ZINC000038036457	174036250	/nfs/dbraw/zinc/03/62/50/174036250.db2.gz	HEJADYUKDXBRDT-LLVKDONJSA-N	-1	0	297.311	-0.312	10	0		CBAERM
O=C([O-])CCS(=O)(=O)NC[C@@H]1CCCOC1	ZINC000038044469	174052067	/nfs/dbraw/zinc/05/20/67/174052067.db2.gz	YGPSEFUCPKQSIX-QMMMGPOBSA-N	-1	0	251.304	-0.193	10	0		CBAERM
O=C([O-])c1ccc(S(=O)(=O)N2CCNC(=O)C2)s1	ZINC000038058357	174068850	/nfs/dbraw/zinc/06/88/50/174068850.db2.gz	JEIHHIWYDSGVAO-UHFFFAOYSA-N	-1	0	290.322	-0.433	10	0		CBAERM
O=C([O-])CN(CC1CC1)C(=O)NC[C@@H]1COCCO1	ZINC000038063249	174074659	/nfs/dbraw/zinc/07/46/59/174074659.db2.gz	XVGVWKVFMMEMGJ-SNVBAGLBSA-N	-1	0	272.301	-0.092	10	0		CBAERM
NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000040439645	174262761	/nfs/dbraw/zinc/26/27/61/174262761.db2.gz	OMSMPWHEGLNQOD-UWVGGRQHSA-N	-1	0	279.296	-0.999	10	0	endogenous,in-man	CBAERM
C[C@H](O)[C@H](NS(=O)(=O)c1c[nH]c2ncccc21)C(=O)[O-]	ZINC000040503812	174300273	/nfs/dbraw/zinc/30/02/73/174300273.db2.gz	JVAFULVVIUNMOT-RCOVLWMOSA-N	-1	0	299.308	-0.325	10	0		CBAERM
O=C([O-])[C@H]1CC(=O)N(CC(=O)N2CCCCC2)C1	ZINC000040543867	174323817	/nfs/dbraw/zinc/32/38/17/174323817.db2.gz	SRUACSOXJBAXTJ-VIFPVBQESA-N	-1	0	254.286	-0.068	10	0		CBAERM
O=C([O-])CN(C(=O)NCC(=O)NC1CC1)C1CC1	ZINC000042276289	174673615	/nfs/dbraw/zinc/67/36/15/174673615.db2.gz	BJGXRGAALBOAOY-UHFFFAOYSA-N	-1	0	255.274	-0.476	10	0		CBAERM
CNC(=O)[C@@H]1CCCN1c1ccc(C(=O)[O-])nn1	ZINC000042396990	174708972	/nfs/dbraw/zinc/70/89/72/174708972.db2.gz	OXJNNFWORLVWCT-QMMMGPOBSA-N	-1	0	250.258	-0.110	10	0		CBAERM
CC(C)(NC(=O)N1CCCC[C@H]1C(N)=O)C(=O)[O-]	ZINC000042407327	174713330	/nfs/dbraw/zinc/71/33/30/174713330.db2.gz	IOBJERGAZQEYFM-ZETCQYMHSA-N	-1	0	257.290	-0.101	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)N1CCC[C@H]1CO	ZINC000042435126	174731559	/nfs/dbraw/zinc/73/15/59/174731559.db2.gz	QFIFOPAVEKPKBX-YIZRAAEISA-N	-1	0	258.274	-0.917	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N(CCO)C1CC1	ZINC000042481766	174758447	/nfs/dbraw/zinc/75/84/47/174758447.db2.gz	ITCOHISEWIXFPE-IUCAKERBSA-N	-1	0	258.274	-0.917	10	0		CBAERM
COC[C@H](C)N(C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000042519800	174771365	/nfs/dbraw/zinc/77/13/65/174771365.db2.gz	RBGDPDVNSSEYAV-XHNCKOQMSA-N	-1	0	260.290	-0.407	10	0		CBAERM
COC(=O)N1CCN(S(=O)(=O)[C@@H](C)C(=O)[O-])CC1	ZINC000042523818	174774469	/nfs/dbraw/zinc/77/44/69/174774469.db2.gz	OKYIIUAPABTHHP-ZETCQYMHSA-N	-1	0	280.302	-0.827	10	0		CBAERM
COC[C@@H](O)CN(C)C(=O)N(CC(=O)[O-])CC1CC1	ZINC000042526920	174776759	/nfs/dbraw/zinc/77/67/59/174776759.db2.gz	VTFIQORVPCDHAW-JTQLQIEISA-N	-1	0	274.317	-0.158	10	0		CBAERM
COC(=O)CCS(=O)(=O)N1CCCC[C@H]1C(=O)[O-]	ZINC000042536109	174783068	/nfs/dbraw/zinc/78/30/68/174783068.db2.gz	FASUACXTQLHSKD-QMMMGPOBSA-N	-1	0	279.314	-0.182	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)NC1(C(=O)[O-])CCCC1	ZINC000042536978	174783657	/nfs/dbraw/zinc/78/36/57/174783657.db2.gz	COMRYWSXRLOTHR-ZETCQYMHSA-N	-1	0	279.314	-0.135	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000042536898	174783833	/nfs/dbraw/zinc/78/38/33/174783833.db2.gz	OCLHHWLDPOUCLZ-JGVFFNPUSA-N	-1	0	281.330	-0.033	10	0		CBAERM
COC(=O)[C@@H](C)S(=O)(=O)NC1(C(=O)[O-])CCCC1	ZINC000042536980	174783980	/nfs/dbraw/zinc/78/39/80/174783980.db2.gz	COMRYWSXRLOTHR-SSDOTTSWSA-N	-1	0	279.314	-0.135	10	0		CBAERM
COC(=O)CCN(C)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000042552496	174790968	/nfs/dbraw/zinc/79/09/68/174790968.db2.gz	SJVZPWPXSRDSTE-XPUUQOCRSA-N	-1	0	262.262	-0.975	10	0		CBAERM
CNC(=O)[C@@H](C)NC(=O)N[C@](C)(C(=O)[O-])C1CC1	ZINC000042575607	174801988	/nfs/dbraw/zinc/80/19/88/174801988.db2.gz	POAOBSHGALPSNY-KBUNVGBDSA-N	-1	0	257.290	-0.327	10	0		CBAERM
COC(=O)CN(C(=O)N[C@H](CO)C(=O)[O-])C(C)C	ZINC000042727586	174857696	/nfs/dbraw/zinc/85/76/96/174857696.db2.gz	PWBSGOQNDJMQQR-SSDOTTSWSA-N	-1	0	262.262	-0.975	10	0		CBAERM
CS(=O)(=O)CCNC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1	ZINC000070572252	175987962	/nfs/dbraw/zinc/98/79/62/175987962.db2.gz	FSCOIZZPAMTEFL-IUCAKERBSA-N	-1	0	292.357	-0.026	10	0		CBAERM
C[C@@H](O)[C@@H](NC(=O)NCc1nccn1C)C(=O)[O-]	ZINC000071276527	176107142	/nfs/dbraw/zinc/10/71/42/176107142.db2.gz	GWQUWXWGBQMLJH-HTRCEHHLSA-N	-1	0	256.262	-0.947	10	0		CBAERM
Cn1nccc1CNC(=O)NC(=O)/C=C/C(=O)[O-]	ZINC000071335694	176127011	/nfs/dbraw/zinc/12/70/11/176127011.db2.gz	DUVCRKLGYSGWOF-NSCUHMNNSA-N	-1	0	252.230	-0.613	10	0		CBAERM
Cn1nccc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000071336129	176127542	/nfs/dbraw/zinc/12/75/42/176127542.db2.gz	WHKXTPLWBTWBGK-BDAKNGLRSA-N	-1	0	268.273	-0.851	10	0		CBAERM
Cc1cccnc1CNC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000071345572	176131405	/nfs/dbraw/zinc/13/14/05/176131405.db2.gz	AGEKJGUXLIVOHO-VIFPVBQESA-N	-1	0	253.258	-0.365	10	0		CBAERM
C[C@@H](NS(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(=O)[O-]	ZINC000071494083	176191290	/nfs/dbraw/zinc/19/12/90/176191290.db2.gz	HEZJZTCZUXLOKU-SCSAIBSYSA-N	-1	0	280.689	-0.220	10	0		CBAERM
O=C([O-])c1coc(CNCCN2CCOCC2)n1	ZINC000071576478	176204375	/nfs/dbraw/zinc/20/43/75/176204375.db2.gz	GAWQTDWIVMCGHR-UHFFFAOYSA-N	-1	0	255.274	-0.205	10	0		CBAERM
O=C([O-])C1=NN([C@@H]2CCCS2(=O)=O)C(=O)CC1	ZINC000073647526	176481790	/nfs/dbraw/zinc/48/17/90/176481790.db2.gz	GHBJRHFUGIODBL-QMMMGPOBSA-N	-1	0	260.271	-0.416	10	0		CBAERM
CCN(CC)C(=O)c1ccc(=O)n(CC(=O)[O-])n1	ZINC000073738307	176490031	/nfs/dbraw/zinc/49/00/31/176490031.db2.gz	CVDLSRJRFUZZMK-UHFFFAOYSA-N	-1	0	253.258	-0.190	10	0		CBAERM
CCn1cnc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O)c1	ZINC000092889996	544441312	/nfs/dbraw/zinc/44/13/12/544441312.db2.gz	ZHPVJKTZVRAWJQ-XPUUQOCRSA-N	-1	0	277.302	-0.985	10	0		CBAERM
O=C([O-])[C@@H]1CCCN1C(=O)NCCCn1ccnn1	ZINC000127836082	544457127	/nfs/dbraw/zinc/45/71/27/544457127.db2.gz	YZHXXFQRFWIVCZ-VIFPVBQESA-N	-1	0	267.289	-0.073	10	0		CBAERM
COc1cccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)c1	ZINC000130515746	544458612	/nfs/dbraw/zinc/45/86/12/544458612.db2.gz	YSBMDYHTRCFPMO-GMSGAONNSA-N	-1	0	289.309	-0.193	10	0		CBAERM
CN(CCC(=O)[O-])S(=O)(=O)NC[C@H]1CCCC[C@H]1O	ZINC000249956152	544513599	/nfs/dbraw/zinc/51/35/99/544513599.db2.gz	BTQPIEQJFAQMIT-NXEZZACHSA-N	-1	0	294.373	-0.222	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)NC1CCOCC1	ZINC000037732101	419412384	/nfs/dbraw/zinc/41/23/84/419412384.db2.gz	JOZQCPGHGAFYGW-UHFFFAOYSA-N	-1	0	275.286	-0.435	10	0		CBAERM
NC(=O)CC1CN(S(=O)(=O)c2ccccc2[O-])C1	ZINC000382183139	544574387	/nfs/dbraw/zinc/57/43/87/544574387.db2.gz	IFOUKCHYNIHRLO-UHFFFAOYSA-N	-1	0	270.310	-0.112	10	0		CBAERM
COC[C@H](C)S(=O)(=O)N1CCC[C@@]1(COC)C(=O)[O-]	ZINC000647928957	419692157	/nfs/dbraw/zinc/69/21/57/419692157.db2.gz	ZKCHSCYABMNKCL-GXSJLCMTSA-N	-1	0	295.357	-0.083	10	0		CBAERM
O=C([O-])[C@H](CNC(=O)N1CCOC[C@@H](O)C1)C1CCC1	ZINC000665318462	419939488	/nfs/dbraw/zinc/93/94/88/419939488.db2.gz	XQSJQMATTNEFBJ-WDEREUQCSA-N	-1	0	286.328	-0.110	10	0		CBAERM
O=C([O-])[C@H](CNC(=O)N1CCO[C@@H](CO)C1)C1CCC1	ZINC000665323789	419940830	/nfs/dbraw/zinc/94/08/30/419940830.db2.gz	GKHGSZKZQYDKJU-GHMZBOCLSA-N	-1	0	286.328	-0.110	10	0		CBAERM
C[C@@H]1[C@H](O)CCCN1C(=O)NCCOCC(=O)[O-]	ZINC000384856672	420200234	/nfs/dbraw/zinc/20/02/34/420200234.db2.gz	COWQENOGTCFUCR-RKDXNWHRSA-N	-1	0	260.290	-0.358	10	0		CBAERM
CCOC(=O)C(=O)N1CC(c2cc(C(=O)[O-])n[nH]2)C1	ZINC000675056503	544923208	/nfs/dbraw/zinc/92/32/08/544923208.db2.gz	KZPHVWRZYHWYQQ-UHFFFAOYSA-N	-1	0	267.241	-0.403	10	0		CBAERM
COC(=O)CSC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-]	ZINC000675058462	544923248	/nfs/dbraw/zinc/92/32/48/544923248.db2.gz	HMRVLRVWIFGNIY-SPGJFGJESA-N	-1	0	264.255	-0.494	10	0		CBAERM
COC(=O)[C@H]1NCCC[C@H]1[N-]C(=O)C(F)(F)F	ZINC000675050943	544923519	/nfs/dbraw/zinc/92/35/19/544923519.db2.gz	CLQCWVYXKAJBLK-RITPCOANSA-N	-1	0	254.208	-0.042	10	0		CBAERM
CCS(=O)(=O)C1(CNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1	ZINC000659229566	420403124	/nfs/dbraw/zinc/40/31/24/420403124.db2.gz	YAEYUTTZJIEBPC-SFYZADRCSA-N	-1	0	275.326	-0.209	10	0		CBAERM
CN(CC(=O)[O-])C(=O)NC1CCC(C(N)=O)CC1	ZINC000679561179	545029989	/nfs/dbraw/zinc/02/99/89/545029989.db2.gz	PJKWABZTHKGJDH-UHFFFAOYSA-N	-1	0	257.290	-0.244	10	0		CBAERM
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N=S1(=O)CCNCC1	ZINC000712218699	545083095	/nfs/dbraw/zinc/08/30/95/545083095.db2.gz	VAYODGPVAHMYPN-SFYZADRCSA-N	-1	0	274.342	-0.059	10	0		CBAERM
O=C([O-])CCC(=O)N[C@H]1C[C@H](O)C12CCOCC2	ZINC000725264584	545083670	/nfs/dbraw/zinc/08/36/70/545083670.db2.gz	XKCBVPVXEXVRKR-IUCAKERBSA-N	-1	0	257.286	-0.103	10	0		CBAERM
O=C([O-])CCC(=O)N[C@H]1C[C@@H](O)C12CCOCC2	ZINC000725264583	545083808	/nfs/dbraw/zinc/08/38/08/545083808.db2.gz	XKCBVPVXEXVRKR-DTWKUNHWSA-N	-1	0	257.286	-0.103	10	0		CBAERM
CC(C)N1CCn2nc(C(=O)[O-])cc2S1(=O)=O	ZINC000725271005	545083894	/nfs/dbraw/zinc/08/38/94/545083894.db2.gz	XVJZSEUBWWBTRL-UHFFFAOYSA-N	-1	0	259.287	-0.006	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CCCNC(=O)C2CC2)C1	ZINC000262183342	293921768	/nfs/dbraw/zinc/92/17/68/293921768.db2.gz	SHZFPHSVOJFGSA-GHMZBOCLSA-N	-1	0	298.339	-0.007	10	0		CBAERM
C[C@@H]1O[C@@H](Nc2ccccc2C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005359272	297647895	/nfs/dbraw/zinc/64/78/95/297647895.db2.gz	UGFNIKPTWAFIOF-KHIDNNIESA-N	-1	0	283.280	-0.376	10	0		CBAERM
Cc1nc(CNC(=O)N[C@@H](CO)C(=O)[O-])cs1	ZINC000049539998	526881357	/nfs/dbraw/zinc/88/13/57/526881357.db2.gz	ZHWLJJOJNAPXOG-ZETCQYMHSA-N	-1	0	259.287	-0.304	10	0		CBAERM
COC[C@@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])C1CC1	ZINC000397263530	329346344	/nfs/dbraw/zinc/34/63/44/329346344.db2.gz	IGMZOEWGOMPHLG-MRVPVSSYSA-N	-1	0	289.313	-0.189	10	0		CBAERM
O=C([O-])[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000257551975	333186442	/nfs/dbraw/zinc/18/64/42/333186442.db2.gz	UDTQUOJQGJBORK-BZNQNGANSA-N	-1	0	284.264	-0.905	10	0		CBAERM
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N1CCOCC1	ZINC000384486022	336124898	/nfs/dbraw/zinc/12/48/98/336124898.db2.gz	RIUNBVGUVSMLKN-UWVGGRQHSA-N	-1	0	292.357	-0.252	10	0		CBAERM
CNC(=O)[C@H]1CCCN1C(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054525362	521750714	/nfs/dbraw/zinc/75/07/14/521750714.db2.gz	PTJHHFRUNFXOSL-RKDXNWHRSA-N	-1	0	269.301	-0.230	10	0		CBAERM
C[C@H](O)CNS(=O)(=O)c1ccc(C(=O)[O-])cn1	ZINC000104383062	518183778	/nfs/dbraw/zinc/18/37/78/518183778.db2.gz	TYXCDTXISDSWNW-LURJTMIESA-N	-1	0	260.271	-0.561	10	0		CBAERM
CCN(C(=O)CN1C(=O)CNC1=O)C(C)(C)C(=O)[O-]	ZINC000061149338	519911401	/nfs/dbraw/zinc/91/14/01/519911401.db2.gz	VQJXQGCIEXETML-UHFFFAOYSA-N	-1	0	271.273	-0.750	10	0		CBAERM
CC[NH2+]C[C@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000061266774	519964327	/nfs/dbraw/zinc/96/43/27/519964327.db2.gz	DKAYXLHBLDXMTO-YUMQZZPRSA-N	-1	0	260.290	-0.334	10	0		CBAERM
CC(C)n1ccnc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])c1=O	ZINC000061752769	520020285	/nfs/dbraw/zinc/02/02/85/520020285.db2.gz	QVEPHNYKURQQPM-DTWKUNHWSA-N	-1	0	267.285	-0.152	10	0		CBAERM
CCN(CC)C(=O)Cn1nnc(C(=O)[O-])c1COC	ZINC000062279654	520501205	/nfs/dbraw/zinc/50/12/05/520501205.db2.gz	IHILUFRJRMNYAA-UHFFFAOYSA-N	-1	0	270.289	-0.009	10	0		CBAERM
CCOC(=O)Cn1ccc(=O)nc1SCC(=O)[O-]	ZINC000052313565	520918704	/nfs/dbraw/zinc/91/87/04/520918704.db2.gz	XWVVMKBWVXSYEH-UHFFFAOYSA-N	-1	0	272.282	-0.017	10	0		CBAERM
CCN(C[C@@H](C)C(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)OC	ZINC000061217411	521198530	/nfs/dbraw/zinc/19/85/30/521198530.db2.gz	JQOOAVVPRXWJEL-SFYZADRCSA-N	-1	0	281.330	-0.080	10	0		CBAERM
CCN(C[C@H](C)C(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)OC	ZINC000061217413	521246386	/nfs/dbraw/zinc/24/63/86/521246386.db2.gz	JQOOAVVPRXWJEL-YUMQZZPRSA-N	-1	0	281.330	-0.080	10	0		CBAERM
CCCc1cc2nn(CC(=O)[O-])c(=O)n2c(NC)n1	ZINC000057346225	521385919	/nfs/dbraw/zinc/38/59/19/521385919.db2.gz	ICWITOUYVDUVCO-UHFFFAOYSA-N	-1	0	265.273	-0.030	10	0		CBAERM
CCCN(C)c1nccc2nn(CC(=O)[O-])c(=O)n21	ZINC000057346206	521519864	/nfs/dbraw/zinc/51/98/64/521519864.db2.gz	XFXLAPRRDZJCTM-UHFFFAOYSA-N	-1	0	265.273	-0.178	10	0		CBAERM
CCNC(=O)[C@H](C)NC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000049228134	521745132	/nfs/dbraw/zinc/74/51/32/521745132.db2.gz	OCLQFAVDUVGJGV-JGVFFNPUSA-N	-1	0	257.290	-0.230	10	0		CBAERM
COCCCNC(=O)CS(=O)(=O)CCC(=O)[O-]	ZINC000049283123	523329156	/nfs/dbraw/zinc/32/91/56/523329156.db2.gz	MSRIHLNFYYMETR-UHFFFAOYSA-N	-1	0	267.303	-0.971	10	0		CBAERM
COCCN(CC(=O)[O-])c1ncccc1C(N)=O	ZINC000049607119	523666664	/nfs/dbraw/zinc/66/66/64/523666664.db2.gz	IEAYPSKMGZYSGE-UHFFFAOYSA-N	-1	0	253.258	-0.282	10	0		CBAERM
COCCN(CC(=O)[O-])c1ccc(C(N)=O)cn1	ZINC000049607139	523667541	/nfs/dbraw/zinc/66/75/41/523667541.db2.gz	KIGYJVUHAOMGHI-UHFFFAOYSA-N	-1	0	253.258	-0.282	10	0		CBAERM
COCCN(CC(=O)[O-])S(=O)(=O)c1cn[nH]c1	ZINC000049606998	523667665	/nfs/dbraw/zinc/66/76/65/523667665.db2.gz	LILPRSYYJLBWSB-UHFFFAOYSA-N	-1	0	263.275	-0.869	10	0		CBAERM
CC[C@H](C(=O)[O-])N(C)C(=O)NC[C@H]1CCS(=O)(=O)C1	ZINC000050604262	523808756	/nfs/dbraw/zinc/80/87/56/523808756.db2.gz	BFDRTPPHHMHEDP-RKDXNWHRSA-N	-1	0	292.357	-0.074	10	0		CBAERM
CN1CCN(Cc2ccc(C(=O)[O-])o2)C(=O)C1=O	ZINC000061797568	523908797	/nfs/dbraw/zinc/90/87/97/523908797.db2.gz	VLBFCDBDVVTZHT-UHFFFAOYSA-N	-1	0	252.226	-0.222	10	0		CBAERM
C[C@H](CN(C)C(=O)NCc1nncn1C)C(=O)[O-]	ZINC000050421531	524283181	/nfs/dbraw/zinc/28/31/81/524283181.db2.gz	MJIYSNBQCCWCND-SSDOTTSWSA-N	-1	0	255.278	-0.323	10	0		CBAERM
C[C@@H](C(=O)[O-])S(=O)(=O)CC(=O)NCC(F)(F)F	ZINC000049309984	524298300	/nfs/dbraw/zinc/29/83/00/524298300.db2.gz	KYBFWSMLOVFMFM-BYPYZUCNSA-N	-1	0	277.220	-0.447	10	0		CBAERM
C[C@H]1C[C@H]1NC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000052296940	524959662	/nfs/dbraw/zinc/95/96/62/524959662.db2.gz	RHLPKDFUTCRYPM-BIIVOSGPSA-N	-1	0	278.330	-0.418	10	0		CBAERM
C[C@@H](NC(=O)N[C@H](C(=O)[O-])C1CC1)C(=O)N(C)C	ZINC000054525116	525233716	/nfs/dbraw/zinc/23/37/16/525233716.db2.gz	JFSUBBPZAJOWPY-SVRRBLITSA-N	-1	0	257.290	-0.375	10	0		CBAERM
Cc1cnc(CNS(=O)(=O)[C@H](C)C(=O)[O-])cn1	ZINC000061321451	526042265	/nfs/dbraw/zinc/04/22/65/526042265.db2.gz	GOXAOOHEMLODOE-SSDOTTSWSA-N	-1	0	259.287	-0.322	10	0		CBAERM
C[C@H](CC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	ZINC000050351108	526252740	/nfs/dbraw/zinc/25/27/40/526252740.db2.gz	HZNCPROQVSRRCM-SSDOTTSWSA-N	-1	0	299.370	-0.654	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)NC[C@H]1CCOC1	ZINC000061148097	526290781	/nfs/dbraw/zinc/29/07/81/526290781.db2.gz	PBPUSGPRKAPUOC-VGMNWLOBSA-N	-1	0	258.274	-0.748	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)NC[C@H]1CCOC1	ZINC000061147754	526334473	/nfs/dbraw/zinc/33/44/73/526334473.db2.gz	PBPUSGPRKAPUOC-IWSPIJDZSA-N	-1	0	258.274	-0.748	10	0		CBAERM
Cc1oc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)CO	ZINC000055311522	526762577	/nfs/dbraw/zinc/76/25/77/526762577.db2.gz	WLXMTXCITUXABX-RXMQYKEDSA-N	-1	0	263.271	-0.055	10	0		CBAERM
Cc1oc(C(=O)[O-])cc1S(=O)(=O)N[C@H](C)C(N)=O	ZINC000055311590	526762777	/nfs/dbraw/zinc/76/27/77/526762777.db2.gz	GYEOFLYHOAPQAR-SCSAIBSYSA-N	-1	0	276.270	-0.562	10	0		CBAERM
NC(=O)CN(CC(N)=O)c1ccc(F)cc1C(=O)[O-]	ZINC000061807773	526880416	/nfs/dbraw/zinc/88/04/16/526880416.db2.gz	DIVOBQPPQWPDJF-UHFFFAOYSA-N	-1	0	269.232	-0.699	10	0		CBAERM
NC(=O)COc1ccc(NC(=O)CC(=O)[O-])cc1	ZINC000050917964	526891790	/nfs/dbraw/zinc/89/17/90/526891790.db2.gz	JOZYMDIMWRFKNG-UHFFFAOYSA-N	-1	0	252.226	-0.036	10	0		CBAERM
Cc1nc(N)sc1C(=O)N[C@@H](C(=O)[O-])[C@H](C)O	ZINC000055174579	526957225	/nfs/dbraw/zinc/95/72/25/526957225.db2.gz	OXCHDYSKAUIFAW-CRCLSJGQSA-N	-1	0	259.287	-0.402	10	0		CBAERM
Cn1c(=O)[nH]nc1Sc1nccnc1C(=O)[O-]	ZINC000061593627	527022127	/nfs/dbraw/zinc/02/21/27/527022127.db2.gz	ZUACCZKISYYDQB-UHFFFAOYSA-N	-1	0	253.243	-0.252	10	0		CBAERM
NC(=S)[C@@H](C(=O)NCc1nnn[n-]1)c1ccccc1	ZINC000061616691	527111321	/nfs/dbraw/zinc/11/13/21/527111321.db2.gz	HMOSUTHWLJMPQM-VIFPVBQESA-N	-1	0	276.325	-0.114	10	0		CBAERM
Cn1ccn(Cc2csc(C(=O)[O-])n2)c(=O)c1=O	ZINC000061796815	527413287	/nfs/dbraw/zinc/41/32/87/527413287.db2.gz	CJUWXXIFMMVLLS-UHFFFAOYSA-N	-1	0	267.266	-0.250	10	0		CBAERM
Nc1nc(CC(=O)N2CCO[C@H](C(=O)[O-])C2)cs1	ZINC000055273192	527548265	/nfs/dbraw/zinc/54/82/65/527548265.db2.gz	VIOUSMBZTKEODG-ZETCQYMHSA-N	-1	0	271.298	-0.420	10	0		CBAERM
O=C([O-])C1CCN(S(=O)(=O)N2CCC[C@@H]2CO)CC1	ZINC000048864748	527565334	/nfs/dbraw/zinc/56/53/34/527565334.db2.gz	CKOAJMIIJSYMAS-SNVBAGLBSA-N	-1	0	292.357	-0.516	10	0		CBAERM
Nn1c(SCC(=O)[O-])nnc1[C@H]1COCCO1	ZINC000055302447	527584035	/nfs/dbraw/zinc/58/40/35/527584035.db2.gz	HQBAWFQBWZWVDK-RXMQYKEDSA-N	-1	0	260.275	-0.744	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)NCCC(F)(F)F	ZINC000063101686	527610792	/nfs/dbraw/zinc/61/07/92/527610792.db2.gz	APYFZBJPBDFBMA-UHFFFAOYSA-N	-1	0	271.195	-0.561	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)COCc2nc(C)no2)C1	ZINC000262119402	536760371	/nfs/dbraw/zinc/76/03/71/536760371.db2.gz	IFTMCGFIUIEPIY-BDAKNGLRSA-N	-1	0	299.283	-0.405	10	0		CBAERM
CSCC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261521	571738441	/nfs/dbraw/zinc/73/84/41/571738441.db2.gz	RQNSKRXMANOPQY-RQJHMYQMSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484005	571763153	/nfs/dbraw/zinc/76/31/53/571763153.db2.gz	KTGFOCFYOZQVRJ-BKPPORCPSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CCC[C@@H](NC(=O)CCS(C)(=O)=O)C(=O)[O-]	ZINC000036836205	582112330	/nfs/dbraw/zinc/11/23/30/582112330.db2.gz	ICPAXYNOJZAINP-SSDOTTSWSA-N	-1	0	251.304	-0.209	10	0		CBAERM
C[C@@H]1CCO[C@H]1C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1	ZINC000122694253	582118854	/nfs/dbraw/zinc/11/88/54/582118854.db2.gz	BGAUFXLMSUTXRM-GMSGAONNSA-N	-1	0	280.284	-0.215	10	0		CBAERM
NC(=O)C[C@@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)[O-]	ZINC000208190656	582127048	/nfs/dbraw/zinc/12/70/48/582127048.db2.gz	YFGLBYDJOQHZJS-JYESYGNLSA-N	-1	0	298.320	-0.095	10	0		CBAERM
NC(=O)C[C@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)[O-]	ZINC000208190618	582127158	/nfs/dbraw/zinc/12/71/58/582127158.db2.gz	YFGLBYDJOQHZJS-GFVADAIESA-N	-1	0	298.320	-0.095	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)NC[C@@H]2COCCO2)O1	ZINC000222604383	582128804	/nfs/dbraw/zinc/12/88/04/582128804.db2.gz	FOPQLLCJXZAFNF-HLTSFMKQSA-N	-1	0	259.258	-0.850	10	0		CBAERM
CCn1ccnc1CN1CCN(C(=O)C(=O)[O-])CC1	ZINC000396749602	582131910	/nfs/dbraw/zinc/13/19/10/582131910.db2.gz	TUDLPQPJDLVNMJ-UHFFFAOYSA-N	-1	0	266.301	-0.368	10	0		CBAERM
COC(=O)Cn1cc(C2(O)CC(C(=O)[O-])C2)nn1	ZINC000757123426	582305028	/nfs/dbraw/zinc/30/50/28/582305028.db2.gz	RDNIFVVTCQOGRL-UHFFFAOYSA-N	-1	0	255.230	-0.867	10	0		CBAERM
C[C@H]1COCCN1S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000037732018	656003504	/nfs/dbraw/zinc/00/35/04/656003504.db2.gz	GWEBNXBTZPDMKO-LURJTMIESA-N	-1	0	275.286	-0.483	10	0		CBAERM
CCCC[C@H](NC(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)[O-]	ZINC000096751984	656064195	/nfs/dbraw/zinc/06/41/95/656064195.db2.gz	OQNGTKLCKINCDH-VIFPVBQESA-N	-1	0	297.311	-0.543	10	0		CBAERM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@H]2CNC(=O)C2)c1	ZINC000195284825	656104298	/nfs/dbraw/zinc/10/42/98/656104298.db2.gz	AGTRGZIIIRWHAM-SECBINFHSA-N	-1	0	282.321	-0.064	10	0		CBAERM
CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000230117287	656111648	/nfs/dbraw/zinc/11/16/48/656111648.db2.gz	LMJVDBHTUVKIBA-HRDYMLBCSA-N	-1	0	270.285	-0.644	10	0		CBAERM
CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1)C(N)=O	ZINC000231035016	656113294	/nfs/dbraw/zinc/11/32/94/656113294.db2.gz	GEGUYSLUCWKKDA-XLPZGREQSA-N	-1	0	258.274	-0.755	10	0		CBAERM
Cn1nnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])n1	ZINC000236164060	656115316	/nfs/dbraw/zinc/11/53/16/656115316.db2.gz	CPFVHWRIJGXUJS-LURJTMIESA-N	-1	0	271.277	-0.270	10	0		CBAERM
O=C([O-])CN(Cc1ccccc1)C(=O)Cn1cnnn1	ZINC000238146210	656117465	/nfs/dbraw/zinc/11/74/65/656117465.db2.gz	HBIWIXBPSUAXIR-UHFFFAOYSA-N	-1	0	275.268	-0.214	10	0		CBAERM
CO[C@@H](C)CS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000263559590	656134773	/nfs/dbraw/zinc/13/47/73/656134773.db2.gz	QMIOBIGUXRUPOZ-YUMQZZPRSA-N	-1	0	251.304	-0.100	10	0		CBAERM
CCC[C@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)C(=O)[O-]	ZINC000262284843	656130923	/nfs/dbraw/zinc/13/09/23/656130923.db2.gz	MBCBKALCVCAOJY-BYPYZUCNSA-N	-1	0	270.245	-0.547	10	0		CBAERM
CCN1C[C@H](NC(=O)N(C)C[C@H](C)C(=O)[O-])CC1=O	ZINC000263353019	656134183	/nfs/dbraw/zinc/13/41/83/656134183.db2.gz	QJMIAJJKULZIHW-DTWKUNHWSA-N	-1	0	271.317	-0.031	10	0		CBAERM
CCN1C[C@@H](NC(=O)N(C)CCC(=O)[O-])CC1=O	ZINC000263354182	656134415	/nfs/dbraw/zinc/13/44/15/656134415.db2.gz	QXSCQGSGBYLBBF-QMMMGPOBSA-N	-1	0	257.290	-0.277	10	0		CBAERM
O=C([O-])CCN(CC1CC1)C(=O)Cn1cnnn1	ZINC000717146201	656226204	/nfs/dbraw/zinc/22/62/04/656226204.db2.gz	RMGSTUKMGSNQFN-UHFFFAOYSA-N	-1	0	253.262	-0.614	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](C(=O)N[C@@H](CO)C2CCC2)O1	ZINC000717677685	656229168	/nfs/dbraw/zinc/22/91/68/656229168.db2.gz	YRHJTHKPXLASDM-LPEHRKFASA-N	-1	0	257.286	-0.104	10	0		CBAERM
O=C([O-])[C@@H]1CCC[C@H]1S(=O)(=O)N1CCOCC1	ZINC000236431384	804060904	/nfs/dbraw/zinc/06/09/04/804060904.db2.gz	GLYVMWCLGOLCJH-RKDXNWHRSA-N	-1	0	263.315	-0.098	10	0		CBAERM
COC1CN(S(=O)(=O)[C@@H]2CCC[C@@H]2C(=O)[O-])C1	ZINC000383677990	804065648	/nfs/dbraw/zinc/06/56/48/804065648.db2.gz	PZWFGPFOVYLQHN-DTWKUNHWSA-N	-1	0	263.315	-0.100	10	0		CBAERM
COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c(N)c1	ZINC000082698668	178199309	/nfs/dbraw/zinc/19/93/09/178199309.db2.gz	ISLILDRYHHZJFH-VIFPVBQESA-N	-1	0	281.268	-0.664	10	0		CBAERM
O=C([O-])c1cccnc1C(=O)NCCN1CCOCC1	ZINC000083238046	178365632	/nfs/dbraw/zinc/36/56/32/178365632.db2.gz	QDSQSGYMCDJJBH-UHFFFAOYSA-N	-1	0	279.296	-0.158	10	0		CBAERM
O=C([O-])c1cccnc1C(=O)NN1CCOCC1	ZINC000083238055	178365647	/nfs/dbraw/zinc/36/56/47/178365647.db2.gz	UVFRHGYCMRUWQN-UHFFFAOYSA-N	-1	0	251.242	-0.243	10	0		CBAERM
CCC[C@@H](C(=O)NCCCc1nc(=O)[nH][nH]1)[NH+](C)C	ZINC000125661581	187195101	/nfs/dbraw/zinc/19/51/01/187195101.db2.gz	DGYMXPQYGILCAQ-VIFPVBQESA-N	-1	0	269.349	-0.123	10	0		CBAERM
CSCC[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000050027303	571766773	/nfs/dbraw/zinc/76/67/73/571766773.db2.gz	DYDKXJWQCIVTMR-PHDIDXHHSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	ZINC000100592871	185720913	/nfs/dbraw/zinc/72/09/13/185720913.db2.gz	IBIBLFBINNOGRM-YIZRAAEISA-N	-1	0	280.280	-0.344	10	0		CBAERM
CNc1nc2c(c3nn(CC(=O)[O-])c(=O)n31)CCC2	ZINC000057346235	290845749	/nfs/dbraw/zinc/84/57/49/290845749.db2.gz	VGNRMAIWGVFWRL-UHFFFAOYSA-N	-1	0	263.257	-0.494	10	0		CBAERM
CC[C@H]1C(=O)NCCN1C(=O)NC[C@H](C)C(=O)[O-]	ZINC000104139680	185908630	/nfs/dbraw/zinc/90/86/30/185908630.db2.gz	LXCHSDUSJGOIAG-YUMQZZPRSA-N	-1	0	257.290	-0.373	10	0		CBAERM
CC[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)c1nc(N)n[nH]1	ZINC000104277047	185952219	/nfs/dbraw/zinc/95/22/19/185952219.db2.gz	RYCPNMRFWXSXTP-CRCLSJGQSA-N	-1	0	271.302	-0.235	10	0		CBAERM
NC(=O)NC(=O)CN1CCC(OCCC(=O)[O-])CC1	ZINC000104381248	185986943	/nfs/dbraw/zinc/98/69/43/185986943.db2.gz	HDLJCDPLNNDKGU-UHFFFAOYSA-N	-1	0	273.289	-0.863	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)NCc1cscn1)C(=O)[O-]	ZINC000104437850	186002179	/nfs/dbraw/zinc/00/21/79/186002179.db2.gz	QDODCYSFWISASV-ZETCQYMHSA-N	-1	0	286.313	-0.339	10	0		CBAERM
O=C([O-])CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2C[S@]1=O	ZINC000104874123	186029768	/nfs/dbraw/zinc/02/97/68/186029768.db2.gz	KCSKCIQYNAOBNQ-MZDDQPAQSA-N	-1	0	260.315	-0.188	10	0		CBAERM
CCCN(CC(=O)[O-])C(=O)N1CCNC(=O)[C@@H]1C	ZINC000110672132	186311871	/nfs/dbraw/zinc/31/18/71/186311871.db2.gz	YGNLQYPMFMDTJW-QMMMGPOBSA-N	-1	0	257.290	-0.277	10	0		CBAERM
O=S1(=O)CC[C@@H](N(C[C@@H](O)CO)C(=S)[S-])C1	ZINC000002427073	351308887	/nfs/dbraw/zinc/30/88/87/351308887.db2.gz	PBYXAUYCXPZIBG-RNFRBKRXSA-N	-1	0	285.412	-0.957	10	0		CBAERM
CCC[C@H](NC(=O)CN1C(=O)CN(C)C1=O)C(=O)[O-]	ZINC000036837391	351394100	/nfs/dbraw/zinc/39/41/00/351394100.db2.gz	OKPPZYMBGSHHGT-ZETCQYMHSA-N	-1	0	271.273	-0.750	10	0		CBAERM
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013541708	351338169	/nfs/dbraw/zinc/33/81/69/351338169.db2.gz	RNGVMPRBNWYIGW-BQBZGAKWSA-N	-1	0	274.273	-0.966	10	0		CBAERM
C[C@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C[C@H](C)O1	ZINC000037731603	351402943	/nfs/dbraw/zinc/40/29/43/351402943.db2.gz	KUJBMWIKANHBBU-BQBZGAKWSA-N	-1	0	289.313	-0.094	10	0		CBAERM
O=C([O-])[C@@H]1CN(C/C=C/[P@](=O)([O-])O)CC[NH2+]1	ZINC000019364382	351348736	/nfs/dbraw/zinc/34/87/36/351348736.db2.gz	VZXMZMJSGLFKQI-QWJBODLLSA-N	-1	0	250.191	-0.964	10	0	in-vitro	CBAERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1cccnc1)C(=O)[O-]	ZINC000019436581	351349481	/nfs/dbraw/zinc/34/94/81/351349481.db2.gz	KTLWNSINKFXXLP-HTRCEHHLSA-N	-1	0	260.271	-0.806	10	0		CBAERM
CC(C)[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000040532908	351416641	/nfs/dbraw/zinc/41/66/41/351416641.db2.gz	WQENNCCHBPDCIV-JGVFFNPUSA-N	-1	0	278.330	-0.418	10	0		CBAERM
CCOC(=O)Cn1cnc2c1ncnc2[N-]c1nn[nH]n1	ZINC000098084603	351780316	/nfs/dbraw/zinc/78/03/16/351780316.db2.gz	GHDPLUBQOJSHAY-UHFFFAOYSA-N	-1	0	289.259	-0.354	10	0		CBAERM
C[C@@H](c1ccccn1)S(=O)(=O)N1CCNC[C@@H]1C(=O)[O-]	ZINC000095068098	351766918	/nfs/dbraw/zinc/76/69/18/351766918.db2.gz	IIFDAHKDBBSACU-GXSJLCMTSA-N	-1	0	299.352	-0.169	10	0		CBAERM
C[C@@H]1CC[C@H](C(=O)NCc2cn(CC(=O)[O-])nn2)O1	ZINC000122824083	187053759	/nfs/dbraw/zinc/05/37/59/187053759.db2.gz	SUGKOAMAALBLFE-VXNVDRBHSA-N	-1	0	268.273	-0.454	10	0		CBAERM
CS(=O)(=O)N1CCN(c2ccc(C(=O)[O-])nc2)CC1	ZINC000130028139	351876991	/nfs/dbraw/zinc/87/69/91/351876991.db2.gz	FRXRYOXTOINNJJ-UHFFFAOYSA-N	-1	0	285.325	-0.139	10	0		CBAERM
C[C@H](C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000217424471	352233172	/nfs/dbraw/zinc/23/31/72/352233172.db2.gz	AEBHVDDPKSHAET-SCZZXKLOSA-N	-1	0	264.281	-0.080	10	0		CBAERM
C[C@@H](C(=O)[O-])C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000229320039	352267023	/nfs/dbraw/zinc/26/70/23/352267023.db2.gz	NDJGUSTVIRKMRX-ZCFIWIBFSA-N	-1	0	272.282	-0.007	10	0		CBAERM
CN(C(=O)Cn1cnnn1)[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000263379529	352443098	/nfs/dbraw/zinc/44/30/98/352443098.db2.gz	BGDGTJNNGYUUIJ-NSHDSACASA-N	-1	0	289.295	-0.173	10	0		CBAERM
O=C([O-])c1ccnc(N2CCO[C@@H](CO)C2)c1[N+](=O)[O-]	ZINC000312690951	352775577	/nfs/dbraw/zinc/77/55/77/352775577.db2.gz	QKYKBOQXRGFRNO-SSDOTTSWSA-N	-1	0	283.240	-0.115	10	0		CBAERM
NS(=O)(=O)[N-]C(=O)c1occc1Br	ZINC000306261542	352752410	/nfs/dbraw/zinc/75/24/10/352752410.db2.gz	WLUPPZWVYSJLGW-UHFFFAOYSA-N	-1	0	269.076	-0.025	10	0		CBAERM
C[C@H](NC(=O)c1c(Br)nnn1C)C(=O)[O-]	ZINC000306810225	352753606	/nfs/dbraw/zinc/75/36/06/352753606.db2.gz	TZLXKSNOEUJZPC-VKHMYHEASA-N	-1	0	277.078	-0.220	10	0		CBAERM
CCNC(=O)CCCC(=O)N1C[C@H](OC)C[C@H]1C(=O)[O-]	ZINC000262149051	137708263	/nfs/dbraw/zinc/70/82/63/137708263.db2.gz	NEZIQTFFXGQQQM-ZJUUUORDSA-N	-1	0	286.328	-0.007	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N(CC(=O)[O-])CC(C)C	ZINC000262062526	137706157	/nfs/dbraw/zinc/70/61/57/137706157.db2.gz	BWQRYWATKSXRSJ-UHFFFAOYSA-N	-1	0	294.373	-0.163	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCC(=O)N(C)C)C1	ZINC000262201309	137710129	/nfs/dbraw/zinc/71/01/29/137710129.db2.gz	WADZZVWJZRNRRG-UWVGGRQHSA-N	-1	0	286.328	-0.055	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CCCC(=O)N(C)C)C1	ZINC000262201311	137710254	/nfs/dbraw/zinc/71/02/54/137710254.db2.gz	WADZZVWJZRNRRG-VHSXEESVSA-N	-1	0	286.328	-0.055	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CCCC(=O)N(C)C)C1	ZINC000262201306	137710405	/nfs/dbraw/zinc/71/04/05/137710405.db2.gz	WADZZVWJZRNRRG-NXEZZACHSA-N	-1	0	286.328	-0.055	10	0		CBAERM
CC[C@H](C)C[C@@H](NC(=O)Cn1cnnn1)C(=O)[O-]	ZINC000400487147	353801729	/nfs/dbraw/zinc/80/17/29/353801729.db2.gz	DETLOGUNLYJXIA-JGVFFNPUSA-N	-1	0	255.278	-0.321	10	0		CBAERM
C[C@H]1NC(=O)CC[C@H]1NC(=O)N1CC(C(=O)[O-])C1	ZINC000392922825	353792898	/nfs/dbraw/zinc/79/28/98/353792898.db2.gz	BDEDOOIEGQWLSU-HTRCEHHLSA-N	-1	0	255.274	-0.621	10	0		CBAERM
CCCC[C@@H](NC(=O)c1cn(CC(N)=O)nn1)C(=O)[O-]	ZINC000262313860	137713849	/nfs/dbraw/zinc/71/38/49/137713849.db2.gz	TZUNEUKTLFXAKO-SSDOTTSWSA-N	-1	0	283.288	-0.863	10	0		CBAERM
CCOCCO[C@H](C)C(=O)NC[C@H](OC)C(=O)[O-]	ZINC000262868394	137725788	/nfs/dbraw/zinc/72/57/88/137725788.db2.gz	IPDYUQJCURQGDH-BDAKNGLRSA-N	-1	0	263.290	-0.356	10	0		CBAERM
CCOC(=O)c1nc2c(N)[nH]c(=O)nc2nc1[O-]	ZINC000584659104	355034423	/nfs/dbraw/zinc/03/44/23/355034423.db2.gz	XFYBZLWICNEJBS-UHFFFAOYSA-N	-1	0	251.202	-0.580	10	0		CBAERM
CCCN(CC(=O)[O-])CC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000038021875	283111855	/nfs/dbraw/zinc/11/18/55/283111855.db2.gz	CRWIYWPGMJMLKA-SECBINFHSA-N	-1	0	292.357	-0.914	10	0		CBAERM
NS(=O)(=O)N1CCOC[C@@H]1c1cccc(C(=O)[O-])c1	ZINC000616641474	356104680	/nfs/dbraw/zinc/10/46/80/356104680.db2.gz	KGSUJHXCJLUTTR-SNVBAGLBSA-N	-1	0	286.309	-0.038	10	0		CBAERM
NS(=O)(=O)N1C[C@@H](c2nnn[n-]2)Nc2ccccc21	ZINC000616679914	356108759	/nfs/dbraw/zinc/10/87/59/356108759.db2.gz	HTUCDKBDKUFJNO-ZETCQYMHSA-N	-1	0	281.301	-0.624	10	0		CBAERM
CC(=O)NCc1ccc(N2CCO[C@H](C(=O)[O-])C2)nn1	ZINC000616576673	356101278	/nfs/dbraw/zinc/10/12/78/356101278.db2.gz	XCRKHBMDZRPGTM-JTQLQIEISA-N	-1	0	280.284	-0.598	10	0		CBAERM
O=S(=O)(c1ccccc1)N1CCO[C@@H](c2nnn[n-]2)C1	ZINC000616603510	356102941	/nfs/dbraw/zinc/10/29/41/356102941.db2.gz	PRJYUQMEQCQBHB-SNVBAGLBSA-N	-1	0	295.324	-0.038	10	0		CBAERM
CN1C[C@H](CNC(=O)N2CC(C(=O)[O-])C2)CC1=O	ZINC000621836908	356288322	/nfs/dbraw/zinc/28/83/22/356288322.db2.gz	UOSNYLMSAWKWJH-ZETCQYMHSA-N	-1	0	255.274	-0.809	10	0		CBAERM
O=S(=O)(N[C@H]1CCOC[C@@H]1O)c1ccccc1[O-]	ZINC000625590587	356476414	/nfs/dbraw/zinc/47/64/14/356476414.db2.gz	IPCXEDKZINHEOI-WPRPVWTQSA-N	-1	0	273.310	-0.180	10	0		CBAERM
CCN1CC[C@H](NC(=O)N(C)C[C@@H](C)C(=O)[O-])C1=O	ZINC000635521737	357171783	/nfs/dbraw/zinc/17/17/83/357171783.db2.gz	ZKYIHFBTZBEFBO-BDAKNGLRSA-N	-1	0	271.317	-0.031	10	0		CBAERM
C[C@H](NC(N)=O)C(=O)N1CCC[C@H](C)[C@@H]1C(=O)[O-]	ZINC000235592838	299259875	/nfs/dbraw/zinc/25/98/75/299259875.db2.gz	FPKGSRUPKLOCSB-BIIVOSGPSA-N	-1	0	257.290	-0.245	10	0		CBAERM
C[C@H](NC(N)=O)C(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000037452264	299265046	/nfs/dbraw/zinc/26/50/46/299265046.db2.gz	QWEKKLCDNCXJJM-IONNQARKSA-N	-1	0	265.269	-0.015	10	0		CBAERM
CCC[C@@H](NC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000262184457	283529208	/nfs/dbraw/zinc/52/92/08/283529208.db2.gz	SOTBKORJQBHFMD-MRVPVSSYSA-N	-1	0	280.346	-0.363	10	0		CBAERM
O=C([O-])[C@@H]1CN(C(=O)[C@H]2CCC(=O)N2)C[C@H]1C(F)(F)F	ZINC000262362325	304131510	/nfs/dbraw/zinc/13/15/10/304131510.db2.gz	VIAZMJYLENDKKN-FSDSQADBSA-N	-1	0	294.229	-0.014	10	0		CBAERM
CC(C)[C@@]1(C(=O)[O-])CCN(C(=O)Cn2cnnn2)C1	ZINC000232729439	189817569	/nfs/dbraw/zinc/81/75/69/189817569.db2.gz	GMKCUEQAWVJCLM-LLVKDONJSA-N	-1	0	267.289	-0.368	10	0		CBAERM
C[C@H]1C[C@H](O)CN(C(=O)NCCOCC(=O)[O-])C1	ZINC000401715130	373589448	/nfs/dbraw/zinc/58/94/48/373589448.db2.gz	WEYIHPQFKSPUNS-IUCAKERBSA-N	-1	0	260.290	-0.500	10	0		CBAERM
CCCCS(=O)(=O)N1Cc2nncn2C[C@@H]1C(=O)[O-]	ZINC000643972118	374463834	/nfs/dbraw/zinc/46/38/34/374463834.db2.gz	KNJZJXZNKLHGHY-MRVPVSSYSA-N	-1	0	288.329	-0.323	10	0		CBAERM
CN1CCN([C@H]2CCCCN(CC(=O)[O-])C2=O)CC1=O	ZINC000643873656	374455148	/nfs/dbraw/zinc/45/51/48/374455148.db2.gz	DLUQJEQFIMVKCC-JTQLQIEISA-N	-1	0	283.328	-0.774	10	0		CBAERM
COC[C@]1(C(=O)[O-])CCCN1CC(=O)NC1CC1	ZINC000643880147	374456237	/nfs/dbraw/zinc/45/62/37/374456237.db2.gz	IDYZXCYHIVZHOJ-LBPRGKRZSA-N	-1	0	256.302	-0.169	10	0		CBAERM
CCC[C@@H](NC(=O)c1cn(CC(=O)N(C)C)nn1)C(=O)[O-]	ZINC000262079272	190048424	/nfs/dbraw/zinc/04/84/24/190048424.db2.gz	AUVOXPIOSBUBCW-MRVPVSSYSA-N	-1	0	297.315	-0.651	10	0		CBAERM
CCCC[C@H](NC(=O)CN1C(=O)C(=O)N(C)C1=O)C(=O)[O-]	ZINC000262304091	190052543	/nfs/dbraw/zinc/05/25/43/190052543.db2.gz	QXEUIWIHFIUDBS-ZETCQYMHSA-N	-1	0	299.283	-0.833	10	0		CBAERM
CCC[C@@H](NC(=O)CN1CCN(CC)C(=O)C1=O)C(=O)[O-]	ZINC000262319885	190053031	/nfs/dbraw/zinc/05/30/31/190053031.db2.gz	VJSODEQOJZXNLH-SECBINFHSA-N	-1	0	299.327	-0.953	10	0		CBAERM
CC(=O)N(C)CC(=O)N1C[C@@H](C)O[C@@H](C(=O)[O-])C1	ZINC000262184399	190050208	/nfs/dbraw/zinc/05/02/08/190050208.db2.gz	GYVRITWLIKUXJY-VXNVDRBHSA-N	-1	0	258.274	-0.835	10	0		CBAERM
CCCC[C@H](NC(=O)CN(C)C(=O)COC)C(=O)[O-]	ZINC000263409863	190068262	/nfs/dbraw/zinc/06/82/62/190068262.db2.gz	IQPDNUNONMJRSQ-VIFPVBQESA-N	-1	0	274.317	-0.149	10	0		CBAERM
O=C([O-])[C@H]1CNCCN1S(=O)(=O)c1cccs1	ZINC000072411059	304198801	/nfs/dbraw/zinc/19/88/01/304198801.db2.gz	IHPZAUVBRCMZRQ-SSDOTTSWSA-N	-1	0	276.339	-0.205	10	0		CBAERM
O=C([O-])[C@H]1CSCCN1S(=O)(=O)C[C@@H]1CCCO1	ZINC000214832064	304201608	/nfs/dbraw/zinc/20/16/08/304201608.db2.gz	HXBZZVBVPYJFNQ-DTWKUNHWSA-N	-1	0	295.382	-0.003	10	0		CBAERM
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CCN(CCC(=O)[O-])S(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000038023618	284862467	/nfs/dbraw/zinc/86/24/67/284862467.db2.gz	OWTYHQCRVKQOLO-QMMMGPOBSA-N	-1	0	299.370	-0.700	10	0		CBAERM
C[C@]([NH3+])(CC[S@@](=O)C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000005759224	170137783	/nfs/dbraw/zinc/13/77/83/170137783.db2.gz	POGOJCXSUGLFOX-XHLQUELWSA-N	-1	0	259.220	-0.938	10	0		CBAERM
Cc1cc(=O)n2nc(N(C)CC(=O)[O-])sc2n1	ZINC000006750914	170240467	/nfs/dbraw/zinc/24/04/67/170240467.db2.gz	CQFNWQCJRCPSDY-UHFFFAOYSA-N	-1	0	254.271	-0.020	10	0		CBAERM
CC(=O)N[C@@H](CSCC[C@@H](O)CO)C(=O)[O-]	ZINC000006761360	170241543	/nfs/dbraw/zinc/24/15/43/170241543.db2.gz	VGJNEDFZFZCLSX-SFYZADRCSA-N	-1	0	251.304	-0.948	10	0		CBAERM
CC(=O)N[C@H](CSCC[C@H](O)CO)C(=O)[O-]	ZINC000006761392	170241628	/nfs/dbraw/zinc/24/16/28/170241628.db2.gz	VGJNEDFZFZCLSX-JGVFFNPUSA-N	-1	0	251.304	-0.948	10	0	in-vitro	CBAERM
CN1CCN(C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	ZINC000006857572	170250068	/nfs/dbraw/zinc/25/00/68/170250068.db2.gz	JUQMLSGOTNKJKI-RCWTZXSCSA-N	-1	0	268.313	-0.361	10	0		CBAERM
CS(=O)(=O)[N-]C(=O)CN1C(=O)c2ccccc2C1=O	ZINC000009915875	170390955	/nfs/dbraw/zinc/39/09/55/170390955.db2.gz	LJXZVIOZHDTRGF-UHFFFAOYSA-N	-1	0	282.277	-0.642	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)C1CCC1)C(=O)[O-]	ZINC000019413102	170790420	/nfs/dbraw/zinc/79/04/20/170790420.db2.gz	CTKVWQAOMXEANW-QMMMGPOBSA-N	-1	0	263.315	-0.209	10	0		CBAERM
CC[C@@H](C)NC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000019426062	170795259	/nfs/dbraw/zinc/79/52/59/170795259.db2.gz	SSKAQCQFFMIKLU-RQJHMYQMSA-N	-1	0	251.304	-0.211	10	0		CBAERM
CCOC(=O)N1CCN(S(=O)(=O)CCC(=O)[O-])CC1	ZINC000019983045	170960034	/nfs/dbraw/zinc/96/00/34/170960034.db2.gz	HCTFNNSDQJLKGM-UHFFFAOYSA-N	-1	0	294.329	-0.435	10	0		CBAERM
CCCS(=O)(=O)N1CCN([C@@H](C)C(=O)[O-])CC1	ZINC000020180739	171045158	/nfs/dbraw/zinc/04/51/58/171045158.db2.gz	YOIJVXLNUHQUMU-VIFPVBQESA-N	-1	0	264.347	-0.183	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cnn(C)c2)C1	ZINC000020215979	171078730	/nfs/dbraw/zinc/07/87/30/171078730.db2.gz	RUWZFFRGBZBNES-IUCAKERBSA-N	-1	0	253.258	-0.266	10	0		CBAERM
Cn1cc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-])cn1	ZINC000020215949	171078828	/nfs/dbraw/zinc/07/88/28/171078828.db2.gz	PCRBHSXENTZPOL-MRVPVSSYSA-N	-1	0	289.313	-0.962	10	0		CBAERM
CC[C@@H](C)[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000020244621	171097982	/nfs/dbraw/zinc/09/79/82/171097982.db2.gz	FCTKBCKKHLNPIQ-VDTYLAMSSA-N	-1	0	269.257	-0.708	10	0		CBAERM
CN(CCc1ccccn1)S(=O)(=O)CC(=O)[O-]	ZINC000020245700	171098759	/nfs/dbraw/zinc/09/87/59/171098759.db2.gz	GQMQXTMJHSSVHI-UHFFFAOYSA-N	-1	0	258.299	-0.030	10	0		CBAERM
Cc1c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])cnn1C	ZINC000020250579	171103299	/nfs/dbraw/zinc/10/32/99/171103299.db2.gz	GBDLMMUGWGTPHK-CBAPKCEASA-N	-1	0	253.258	-0.611	10	0		CBAERM
Cc1cc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-])no1	ZINC000020251319	171103798	/nfs/dbraw/zinc/10/37/98/171103798.db2.gz	WLZDEHKUUBWYOI-SSDOTTSWSA-N	-1	0	290.297	-0.399	10	0		CBAERM
Cc1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])no1	ZINC000020251252	171103878	/nfs/dbraw/zinc/10/38/78/171103878.db2.gz	JQMZIFIIBIMWLJ-LURJTMIESA-N	-1	0	255.230	-0.568	10	0		CBAERM
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CCN(CC)S(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000020254929	171108900	/nfs/dbraw/zinc/10/89/00/171108900.db2.gz	XJVITWVNIIXIFH-JGVFFNPUSA-N	-1	0	266.319	-0.907	10	0		CBAERM
CCN(CC)S(=O)(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-]	ZINC000020255471	171109403	/nfs/dbraw/zinc/10/94/03/171109403.db2.gz	BIGCXXQNEXMPJO-RKDXNWHRSA-N	-1	0	280.346	-0.253	10	0		CBAERM
CC(C)(C)NC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020256622	171110997	/nfs/dbraw/zinc/11/09/97/171110997.db2.gz	JWLYVAAKRPZQQR-ZETCQYMHSA-N	-1	0	280.346	-0.028	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSC(=O)N1	ZINC000020258414	171114080	/nfs/dbraw/zinc/11/40/80/171114080.db2.gz	FUUXLONKJYPOOC-RQJHMYQMSA-N	-1	0	284.297	-0.653	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)CCn1cccn1)C(=O)[O-]	ZINC000020259664	171115249	/nfs/dbraw/zinc/11/52/49/171115249.db2.gz	OZQVRAYNGBVGRU-QMMMGPOBSA-N	-1	0	268.273	-0.892	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2cccn2)C1	ZINC000020259837	171116261	/nfs/dbraw/zinc/11/62/61/171116261.db2.gz	YSLUHECHUNUQGI-RKDXNWHRSA-N	-1	0	253.258	-0.416	10	0		CBAERM
CC(C)C(=O)N1CCN(S(=O)(=O)CCC(=O)[O-])CC1	ZINC000020397680	171180989	/nfs/dbraw/zinc/18/09/89/171180989.db2.gz	GMRPHDYCVAKYCY-UHFFFAOYSA-N	-1	0	292.357	-0.409	10	0		CBAERM
CCCNC(=O)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421351	171187047	/nfs/dbraw/zinc/18/70/47/171187047.db2.gz	GUBJLQBVOMFCSI-RNFRBKRXSA-N	-1	0	251.304	-0.211	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000020426115	171192394	/nfs/dbraw/zinc/19/23/94/171192394.db2.gz	NYYWSSFZEIEQAR-VIFPVBQESA-N	-1	0	266.253	-0.621	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000020426056	171192460	/nfs/dbraw/zinc/19/24/60/171192460.db2.gz	ZIBDJRHXUOMXLW-HQJQHLMTSA-N	-1	0	253.254	-0.115	10	0		CBAERM
Cc1nn(C)c(N2CCC[C@@H]2C(N)=O)c1C(=O)[O-]	ZINC000020445984	171206480	/nfs/dbraw/zinc/20/64/80/171206480.db2.gz	GTSCWUMDKJPLKX-SSDOTTSWSA-N	-1	0	252.274	-0.119	10	0		CBAERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)Cc1ccccn1	ZINC000020597147	171266006	/nfs/dbraw/zinc/26/60/06/171266006.db2.gz	JSYWTVBXIBJKQP-VHSXEESVSA-N	-1	0	250.254	-0.330	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1cc(C(=O)[O-])cs1	ZINC000021792207	171324234	/nfs/dbraw/zinc/32/42/34/171324234.db2.gz	WXRMXCUCRWUZPG-UHFFFAOYSA-N	-1	0	264.284	-0.790	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)c1cnccn1	ZINC000021954623	171340880	/nfs/dbraw/zinc/34/08/80/171340880.db2.gz	LEENITCMAOJYNC-MRVPVSSYSA-N	-1	0	261.241	-0.375	10	0		CBAERM
NC(=O)C[C@H](NC(=O)NC1CCCCC1)C(=O)[O-]	ZINC000022146250	171356849	/nfs/dbraw/zinc/35/68/49/171356849.db2.gz	GIBXKZBXGVZAOO-QMMMGPOBSA-N	-1	0	257.290	-0.053	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)[O-]	ZINC000022219854	171377368	/nfs/dbraw/zinc/37/73/68/171377368.db2.gz	LMZXYSOWULVEJJ-SSDOTTSWSA-N	-1	0	268.225	-0.844	10	0		CBAERM
CSCC[C@H](NC(=O)NCC(=O)N(C)C)C(=O)[O-]	ZINC000022222047	171378999	/nfs/dbraw/zinc/37/89/99/171378999.db2.gz	ZYFJIMWDXVSECH-ZETCQYMHSA-N	-1	0	277.346	-0.420	10	0		CBAERM
CCNC(=O)CNC(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000022222948	171379142	/nfs/dbraw/zinc/37/91/42/171379142.db2.gz	AWIRXCVYSATCBF-SSDOTTSWSA-N	-1	0	277.346	-0.372	10	0		CBAERM
CCNC(=O)CNC(=O)N[C@@H](CCSC)C(=O)[O-]	ZINC000022222946	171379410	/nfs/dbraw/zinc/37/94/10/171379410.db2.gz	AWIRXCVYSATCBF-ZETCQYMHSA-N	-1	0	277.346	-0.372	10	0		CBAERM
CS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)[O-])cc1	ZINC000034113834	171831886	/nfs/dbraw/zinc/83/18/86/171831886.db2.gz	FIOWQSNWPFRUJF-UHFFFAOYSA-N	-1	0	278.307	-0.052	10	0		CBAERM
COC(=O)[C@H](CC(C)C)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000035152784	172015722	/nfs/dbraw/zinc/01/57/22/172015722.db2.gz	CFPJWEAJIWBZTC-VIFPVBQESA-N	-1	0	297.311	-0.347	10	0		CBAERM
O=C([O-])c1ccc(C(=O)NCCN2CCOCC2)cn1	ZINC000035185889	172039870	/nfs/dbraw/zinc/03/98/70/172039870.db2.gz	GOBNWQNEFMNDPB-UHFFFAOYSA-N	-1	0	279.296	-0.158	10	0		CBAERM
Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)N1CCC1	ZINC000035206122	172050005	/nfs/dbraw/zinc/05/00/05/172050005.db2.gz	UJBPPRGYLKGMRH-UHFFFAOYSA-N	-1	0	273.314	-0.021	10	0		CBAERM
NC(=O)CCS(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000035295798	172107678	/nfs/dbraw/zinc/10/76/78/172107678.db2.gz	MCCPKSGSZXXVDK-UHFFFAOYSA-N	-1	0	271.294	-0.037	10	0		CBAERM
C[C@@H](C(=O)N1CCOCC1)N1CCC[C@@H]1C(=O)[O-]	ZINC000035300504	172114215	/nfs/dbraw/zinc/11/42/15/172114215.db2.gz	LYSHNYIBVCNVNR-VHSXEESVSA-N	-1	0	256.302	-0.217	10	0		CBAERM
O=C([O-])[C@H]1CCCN1CC(=O)Nc1ncccn1	ZINC000035303181	172117593	/nfs/dbraw/zinc/11/75/93/172117593.db2.gz	GYXYNPNSHBBUMM-MRVPVSSYSA-N	-1	0	250.258	-0.036	10	0		CBAERM
COC(=O)CN(C)C(=O)NC(=O)CCCCC(=O)[O-]	ZINC000035325484	172127559	/nfs/dbraw/zinc/12/75/59/172127559.db2.gz	LTVOKRNKFLFROZ-UHFFFAOYSA-N	-1	0	274.273	-0.028	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1cc(F)ccc1F	ZINC000035384299	172166487	/nfs/dbraw/zinc/16/64/87/172166487.db2.gz	SHEJBJNGBVNGTB-UHFFFAOYSA-N	-1	0	272.207	-0.105	10	0		CBAERM
CC(=O)c1c[nH]c(C(=O)NCC(=O)NCC(=O)[O-])c1	ZINC000035384151	172166682	/nfs/dbraw/zinc/16/66/82/172166682.db2.gz	RESUZHAVUKZLTA-UHFFFAOYSA-N	-1	0	267.241	-0.852	10	0		CBAERM
Cn1cc(Cl)cc1C(=O)NCC(=O)NCC(=O)[O-]	ZINC000035384263	172166764	/nfs/dbraw/zinc/16/67/64/172166764.db2.gz	UYRLAYDTJKGTAN-UHFFFAOYSA-N	-1	0	273.676	-0.391	10	0		CBAERM
CC(=O)Nc1cccc(C(=O)NCC(=O)NCC(=O)[O-])c1	ZINC000035383888	172166799	/nfs/dbraw/zinc/16/67/99/172166799.db2.gz	NDWGHGYJRDCUHD-UHFFFAOYSA-N	-1	0	293.279	-0.424	10	0		CBAERM
CC[C@@H](NC(=O)CN(C)c1ncccn1)C(=O)[O-]	ZINC000035409178	172179166	/nfs/dbraw/zinc/17/91/66/172179166.db2.gz	HMKKVHNPWULTAR-MRVPVSSYSA-N	-1	0	252.274	-0.108	10	0		CBAERM
CC[C@H](NC(=O)CN1C(=O)N[C@@](C)(CC)C1=O)C(=O)[O-]	ZINC000035409119	172179291	/nfs/dbraw/zinc/17/92/91/172179291.db2.gz	QVJXUUTVVALTNN-MADCSZMMSA-N	-1	0	285.300	-0.314	10	0		CBAERM
C[C@H](CO)NS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000035600863	172288803	/nfs/dbraw/zinc/28/88/03/172288803.db2.gz	PWLGAILTPPKZLL-MRVPVSSYSA-N	-1	0	289.309	-0.191	10	0		CBAERM
C[C@@H](CO)NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC000035600924	172289064	/nfs/dbraw/zinc/28/90/64/172289064.db2.gz	TXPBTROSSZRRSL-LURJTMIESA-N	-1	0	275.282	-0.251	10	0		CBAERM
Cc1cc(N2C[C@H](O)C[C@@H]2C(=O)[O-])n2ncnc2n1	ZINC000035663692	172342670	/nfs/dbraw/zinc/34/26/70/172342670.db2.gz	HWFCSLNRBWUDJH-HTQZYQBOSA-N	-1	0	263.257	-0.543	10	0		CBAERM
O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)c1cnns1	ZINC000035687501	172355428	/nfs/dbraw/zinc/35/54/28/172355428.db2.gz	UZPLVXJKUVVWKG-LURJTMIESA-N	-1	0	267.270	-0.313	10	0		CBAERM
CN(C)C(=O)CNC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-]	ZINC000035720510	172375745	/nfs/dbraw/zinc/37/57/45/172375745.db2.gz	KJGYSNVXOPBIII-RKDXNWHRSA-N	-1	0	254.286	-0.142	10	0		CBAERM
CC1(C)CN(C(=O)NC(=O)/C=C/C(=O)[O-])CCO1	ZINC000036232840	172530640	/nfs/dbraw/zinc/53/06/40/172530640.db2.gz	UUUCWEABHWJPMW-ONEGZZNKSA-N	-1	0	256.258	-0.026	10	0		CBAERM
O=C([O-])CSc1nncn1CC(=O)NC1CC1	ZINC000036782615	172701328	/nfs/dbraw/zinc/70/13/28/172701328.db2.gz	ZSHWHSUCRCEYFP-UHFFFAOYSA-N	-1	0	256.287	-0.267	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1cc(C(=O)[O-])n(C2CC2)c1	ZINC000036863949	172760869	/nfs/dbraw/zinc/76/08/69/172760869.db2.gz	FQCSTLYNLIVKOA-UHFFFAOYSA-N	-1	0	287.297	-0.715	10	0		CBAERM
C[C@H](Oc1ccc(N)cc1C(=O)[O-])C(=O)NC(N)=O	ZINC000037289624	173094700	/nfs/dbraw/zinc/09/47/00/173094700.db2.gz	JIIVGCJCYXYBGG-YFKPBYRVSA-N	-1	0	267.241	-0.071	10	0		CBAERM
Cc1ccc(CC(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1	ZINC000037329404	173130398	/nfs/dbraw/zinc/13/03/98/173130398.db2.gz	ULQDOFDPBPCBIF-SNVBAGLBSA-N	-1	0	264.281	-0.018	10	0		CBAERM
NS(=O)(=O)c1ccc(CN2C(=O)[N-]C(=O)C2=O)cc1	ZINC000037335091	173135712	/nfs/dbraw/zinc/13/57/12/173135712.db2.gz	KVTFNYNHMWJRGF-UHFFFAOYSA-N	-1	0	283.265	-0.247	10	0		CBAERM
COCCNC(=O)NC(=O)CSCC(=O)[O-]	ZINC000037382222	173167619	/nfs/dbraw/zinc/16/76/19/173167619.db2.gz	LQWRWCFHNQCJAL-UHFFFAOYSA-N	-1	0	250.276	-0.724	10	0		CBAERM
COc1ccccc1S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000037405879	173181818	/nfs/dbraw/zinc/18/18/18/173181818.db2.gz	PHODVYILBRXGDK-XVKPBYJWSA-N	-1	0	289.309	-0.193	10	0		CBAERM
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CCO[C@@H](Cn1cc(S(C)(=O)=O)cn1)C(=O)[O-]	ZINC000725250522	545083010	/nfs/dbraw/zinc/08/30/10/545083010.db2.gz	HRYBVQFXNXGLPQ-QMMMGPOBSA-N	-1	0	262.287	-0.224	10	0		CBAERM
C[C@H](CO)n1nnc(C(=O)[O-])c1-c1ccnn1C	ZINC000725257134	545083531	/nfs/dbraw/zinc/08/35/31/545083531.db2.gz	IYSWLONBHVOCCX-ZCFIWIBFSA-N	-1	0	251.246	-0.070	10	0		CBAERM
O=C([O-])c1cn(CCOC2CCS(=O)(=O)CC2)nn1	ZINC000725269862	545083869	/nfs/dbraw/zinc/08/38/69/545083869.db2.gz	FMDDVZXBSIEKNC-UHFFFAOYSA-N	-1	0	289.313	-0.430	10	0		CBAERM
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(=O)NCC1CC1	ZINC000262747787	281467703	/nfs/dbraw/zinc/46/77/03/281467703.db2.gz	BJPHTUSBHMFXQP-ZJUUUORDSA-N	-1	0	268.313	-0.014	10	0		CBAERM
C[C@@H]1[C@H](N2CCOCC2)CCN1Cc1n[nH]c(=O)[n-]1	ZINC000329772912	289048251	/nfs/dbraw/zinc/04/82/51/289048251.db2.gz	HUKYOZJNLHWSMO-NXEZZACHSA-N	-1	0	267.333	-0.195	10	0		CBAERM
CN1C[C@H](NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CCC1=O	ZINC000262205461	290308106	/nfs/dbraw/zinc/30/81/06/290308106.db2.gz	SPYQSEHEHSHBIJ-HRDYMLBCSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CO[C@@H](CNC(=O)CCOC[C@H]1CCCO1)C(=O)[O-]	ZINC000263108371	293528847	/nfs/dbraw/zinc/52/88/47/293528847.db2.gz	PJZGNXLMSDKUSG-ZJUUUORDSA-N	-1	0	275.301	-0.212	10	0		CBAERM
CO[C@@H](CNC(=O)c1ccccc1-n1cnnn1)C(=O)[O-]	ZINC000263085685	293543269	/nfs/dbraw/zinc/54/32/69/293543269.db2.gz	MEUGFKLXHLHGGY-JTQLQIEISA-N	-1	0	291.267	-0.508	10	0		CBAERM
CO[C@H](CNC(=O)c1sccc1-n1cnnn1)C(=O)[O-]	ZINC000227278065	294455111	/nfs/dbraw/zinc/45/51/11/294455111.db2.gz	RIZWQNDUBIAZRB-SSDOTTSWSA-N	-1	0	297.296	-0.447	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)C2=NN(C)C(=O)CC2)C1	ZINC000037455329	294593358	/nfs/dbraw/zinc/59/33/58/294593358.db2.gz	PDLVSLPPCYCJLV-CBAPKCEASA-N	-1	0	283.284	-0.705	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CN(C)C(C)=O)C1	ZINC000037455190	294650535	/nfs/dbraw/zinc/65/05/35/294650535.db2.gz	UTDGMTWCHOLCCP-DTWKUNHWSA-N	-1	0	258.274	-0.835	10	0		CBAERM
COCCCNC(=O)CN1C(=O)CC[C@@H]1C(=O)[O-]	ZINC000061447923	523322289	/nfs/dbraw/zinc/32/22/89/523322289.db2.gz	PIBNENVTBNMYQG-MRVPVSSYSA-N	-1	0	258.274	-0.785	10	0		CBAERM
C[C@H]1O[C@@H](Nc2ccccc2C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005356198	300644015	/nfs/dbraw/zinc/64/40/15/300644015.db2.gz	UGFNIKPTWAFIOF-FXFBJLSPSA-N	-1	0	283.280	-0.376	10	0		CBAERM
Cc1nc(N(C)C)n2c(nn(CC(=O)[O-])c2=O)c1C	ZINC000057346251	302596669	/nfs/dbraw/zinc/59/66/69/302596669.db2.gz	SUJQTTQIJZPAFU-UHFFFAOYSA-N	-1	0	265.273	-0.342	10	0		CBAERM
NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C1	ZINC000262054714	303298153	/nfs/dbraw/zinc/29/81/53/303298153.db2.gz	IPNWCBIXCCSHFL-IWSPIJDZSA-N	-1	0	254.286	-0.179	10	0		CBAERM
CO[C@H]1C[C@@H](CO)N(c2ccc(C(=O)[O-])nn2)C1	ZINC000385196507	336141738	/nfs/dbraw/zinc/14/17/38/336141738.db2.gz	QWTBFSKFCZTKRH-YUMQZZPRSA-N	-1	0	253.258	-0.239	10	0		CBAERM
CCC[C@H](NC(=O)CS(=O)(=O)CC)C(=O)[O-]	ZINC000134404468	582125057	/nfs/dbraw/zinc/12/50/57/582125057.db2.gz	MUUQAEFYGPFNFR-ZETCQYMHSA-N	-1	0	251.304	-0.209	10	0		CBAERM
CCN(CC(=O)N(C)C)C(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054525078	520299483	/nfs/dbraw/zinc/29/94/83/520299483.db2.gz	UOEIDWUQMMVXRR-SNVBAGLBSA-N	-1	0	271.317	-0.031	10	0		CBAERM
CC(C)N(CC(N)=O)C(=O)N1CC[C@@H](C(=O)[O-])C1	ZINC000062136250	519640076	/nfs/dbraw/zinc/64/00/76/519640076.db2.gz	NWLDQRNRJIQYJK-MRVPVSSYSA-N	-1	0	257.290	-0.291	10	0		CBAERM
CCCNC(=O)CNC(=O)N[C@@H](CCOC)C(=O)[O-]	ZINC000052787271	519878529	/nfs/dbraw/zinc/87/85/29/519878529.db2.gz	OHBGOSQJKXSPBT-QMMMGPOBSA-N	-1	0	275.305	-0.699	10	0		CBAERM
CC(C)n1ccnc(N2C[C@H](O)C[C@@H]2C(=O)[O-])c1=O	ZINC000061752756	520020094	/nfs/dbraw/zinc/02/00/94/520020094.db2.gz	QVEPHNYKURQQPM-RKDXNWHRSA-N	-1	0	267.285	-0.152	10	0		CBAERM
CCN(CC(=O)OC)C(=O)N[C@@H](CCOC)C(=O)[O-]	ZINC000052787925	520383402	/nfs/dbraw/zinc/38/34/02/520383402.db2.gz	WQHOLJMAGBIYLA-QMMMGPOBSA-N	-1	0	276.289	-0.319	10	0		CBAERM
CCS(=O)(=O)CC[C@@]1(C(=O)[O-])CCS(=O)(=O)C1	ZINC000054632192	521645065	/nfs/dbraw/zinc/64/50/65/521645065.db2.gz	KRJFPDVYXMOVJI-SECBINFHSA-N	-1	0	284.355	-0.299	10	0		CBAERM
CCNC(=O)[C@@H](C)NC(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000049228264	521743303	/nfs/dbraw/zinc/74/33/03/521743303.db2.gz	HCSPSPAXCQGWKD-HTQZYQBOSA-N	-1	0	259.306	-0.081	10	0		CBAERM
CCNC(=O)[C@@H](C)NC(=O)NC(=O)CCC(=O)[O-]	ZINC000049226266	521743365	/nfs/dbraw/zinc/74/33/65/521743365.db2.gz	PGYRKMWRRWQBPE-ZCFIWIBFSA-N	-1	0	259.262	-0.798	10	0		CBAERM
CCNC(=O)[C@H](C)NC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000049228260	521745166	/nfs/dbraw/zinc/74/51/66/521745166.db2.gz	HCSPSPAXCQGWKD-YUMQZZPRSA-N	-1	0	259.306	-0.081	10	0		CBAERM
COCC[C@@H](NC(=O)N1CCC[C@H]1C(N)=O)C(=O)[O-]	ZINC000052787058	521841188	/nfs/dbraw/zinc/84/11/88/521841188.db2.gz	AGAOBCWUQKYEJW-SFYZADRCSA-N	-1	0	273.289	-0.865	10	0		CBAERM
COCC[C@H](NC(=O)NC1CCOCC1)C(=O)[O-]	ZINC000052787313	521960274	/nfs/dbraw/zinc/96/02/74/521960274.db2.gz	JVLFQXWLONFCLD-VIFPVBQESA-N	-1	0	260.290	-0.046	10	0		CBAERM
COC[C@H](C)NC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000049291150	522605145	/nfs/dbraw/zinc/60/51/45/522605145.db2.gz	GWBGDRWIMPNTIG-BQBZGAKWSA-N	-1	0	267.303	-0.975	10	0		CBAERM
COC[C@]1(C(=O)[O-])CCCN(C(=O)[C@H]2CC(=O)N(C)C2)C1	ZINC000262881985	522891936	/nfs/dbraw/zinc/89/19/36/522891936.db2.gz	KSMMBTOBAINAQP-HZMBPMFUSA-N	-1	0	298.339	-0.196	10	0		CBAERM
COC(=O)CN(C)C(=O)NC(=O)C[C@H](C)CC(=O)[O-]	ZINC000061832373	523142485	/nfs/dbraw/zinc/14/24/85/523142485.db2.gz	MLBJVWUYTOKKBO-ZETCQYMHSA-N	-1	0	274.273	-0.172	10	0		CBAERM
COCCCNC(=O)CS(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000049283121	523329431	/nfs/dbraw/zinc/32/94/31/523329431.db2.gz	KRYCVGLJBXGOAX-SSDOTTSWSA-N	-1	0	267.303	-0.973	10	0		CBAERM
COC(=O)[C@@H](C)NC(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000049363944	523536790	/nfs/dbraw/zinc/53/67/90/523536790.db2.gz	UGIVRNNLBBEAHT-RITPCOANSA-N	-1	0	262.287	-0.283	10	0		CBAERM
CN(C(=O)N[C@H]1CCS(=O)(=O)C1)C(C)(C)C(=O)[O-]	ZINC000061172625	523881919	/nfs/dbraw/zinc/88/19/19/523881919.db2.gz	IUPSMXWYYMMRJQ-ZETCQYMHSA-N	-1	0	278.330	-0.322	10	0		CBAERM
COC(=O)[C@H](C)NC(=O)NC(=O)CCCC(=O)[O-]	ZINC000049363494	523882394	/nfs/dbraw/zinc/88/23/94/523882394.db2.gz	NZEVRZZCQFRSSC-LURJTMIESA-N	-1	0	260.246	-0.371	10	0		CBAERM
COCCNC(=O)Cn1nnc(C(=O)[O-])c1CC(C)C	ZINC000062273181	523901545	/nfs/dbraw/zinc/90/15/45/523901545.db2.gz	CHGOPPSJAZUSFK-UHFFFAOYSA-N	-1	0	284.316	-0.063	10	0		CBAERM
C[C@@H](C(=O)N1CCOCC1)n1cc(C(=O)[O-])nn1	ZINC000050213617	524129491	/nfs/dbraw/zinc/12/94/91/524129491.db2.gz	VVMIKMBHBLNLEX-ZETCQYMHSA-N	-1	0	254.246	-0.604	10	0		CBAERM
C[C@@H](CN1CCOCC1)N1C[C@H](C(=O)[O-])CC1=O	ZINC000049503552	524623960	/nfs/dbraw/zinc/62/39/60/524623960.db2.gz	MYRWJSMDNGZBEM-VHSXEESVSA-N	-1	0	256.302	-0.360	10	0		CBAERM
C[C@@H](Cn1ccnc1)NC(=O)N[C@H](CO)C(=O)[O-]	ZINC000049239053	524958137	/nfs/dbraw/zinc/95/81/37/524958137.db2.gz	XNELQKYFFFPVGQ-JGVFFNPUSA-N	-1	0	256.262	-0.984	10	0		CBAERM
CS(=O)(=O)CCNC(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054524866	525122069	/nfs/dbraw/zinc/12/20/69/525122069.db2.gz	FVCUREBECUEVLN-SSDOTTSWSA-N	-1	0	264.303	-0.807	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)NC1CCC1)C(=O)[O-]	ZINC000052213220	525132771	/nfs/dbraw/zinc/13/27/71/525132771.db2.gz	UTGYMMHGEIUIIQ-QMMMGPOBSA-N	-1	0	278.330	-0.274	10	0		CBAERM
C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604024	525212295	/nfs/dbraw/zinc/21/22/95/525212295.db2.gz	VVHIHCMEMDVQOA-RNFRBKRXSA-N	-1	0	264.303	-0.807	10	0		CBAERM
Cc1n[nH]cc1CCCNC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000050183316	525490431	/nfs/dbraw/zinc/49/04/31/525490431.db2.gz	KDPOWMILPQYJJB-UHFFFAOYSA-N	-1	0	291.311	-0.271	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)NCc1nccs1)C(=O)[O-]	ZINC000049539739	525843513	/nfs/dbraw/zinc/84/35/13/525843513.db2.gz	JGXOUQHHPBKKCS-FSPLSTOPSA-N	-1	0	259.287	-0.224	10	0		CBAERM
Cc1cnc(CNC(=O)N[C@H](CO)C(=O)[O-])cn1	ZINC000061323242	526030694	/nfs/dbraw/zinc/03/06/94/526030694.db2.gz	AOPGNBZPNQZFKU-MRVPVSSYSA-N	-1	0	254.246	-0.970	10	0		CBAERM
Cc1cnc(Cn2nnnc2SCC(=O)[O-])cn1	ZINC000061322150	526065005	/nfs/dbraw/zinc/06/50/05/526065005.db2.gz	GSYHUEAYRLABSF-UHFFFAOYSA-N	-1	0	266.286	-0.003	10	0		CBAERM
C[C@H](C(N)=O)n1ccc(=O)nc1SCC(=O)[O-]	ZINC000052313539	526194017	/nfs/dbraw/zinc/19/40/17/526194017.db2.gz	CGMJCJJFMMUECB-RXMQYKEDSA-N	-1	0	257.271	-0.534	10	0		CBAERM
O=C([O-])[C@@H]1CCN(C(=O)C[C@H]2CCS(=O)(=O)C2)C1	ZINC000062119209	526278574	/nfs/dbraw/zinc/27/85/74/526278574.db2.gz	QOVLRBTZADVQMA-RKDXNWHRSA-N	-1	0	275.326	-0.256	10	0		CBAERM
O=C([O-])[C@H](NS(=O)(=O)C1CCOCC1)C1CC1	ZINC000054505478	526314624	/nfs/dbraw/zinc/31/46/24/526314624.db2.gz	OLPOWZWMNMQADK-SECBINFHSA-N	-1	0	263.315	-0.052	10	0		CBAERM
O=C([O-])[C@H]1CSCN1C(=O)N[C@H]1CCCNC1=O	ZINC000050398259	526333210	/nfs/dbraw/zinc/33/32/10/526333210.db2.gz	MZKAPIOUMFZNPQ-NKWVEPMBSA-N	-1	0	273.314	-0.566	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)Cc1csc(N)n1)C(=O)[O-]	ZINC000055272833	526876054	/nfs/dbraw/zinc/87/60/54/526876054.db2.gz	BYIMPJCMDKXNDT-LURJTMIESA-N	-1	0	286.313	-0.897	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)NC[C@@H]1CCOC1)C(=O)[O-]	ZINC000061147813	526876525	/nfs/dbraw/zinc/87/65/25/526876525.db2.gz	ZZJDXSPQDDOBEO-YUMQZZPRSA-N	-1	0	273.289	-0.959	10	0		CBAERM
NC(=O)CN(CC(N)=O)c1ccccc1C(=O)[O-]	ZINC000061807757	526880038	/nfs/dbraw/zinc/88/00/38/526880038.db2.gz	QFQRKCIWIHYEHX-UHFFFAOYSA-N	-1	0	251.242	-0.838	10	0		CBAERM
Cc1nc(CS(C)(=O)=O)[nH]c(=O)c1CCC(=O)[O-]	ZINC000052789284	526912882	/nfs/dbraw/zinc/91/28/82/526912882.db2.gz	FAOYGESNRDJOST-UHFFFAOYSA-N	-1	0	274.298	-0.360	10	0		CBAERM
Cc1nc(N)sc1C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000055174576	526957071	/nfs/dbraw/zinc/95/70/71/526957071.db2.gz	OXCHDYSKAUIFAW-WHFBIAKZSA-N	-1	0	259.287	-0.402	10	0		CBAERM
Cc1nc(N)sc1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000055174640	526957731	/nfs/dbraw/zinc/95/77/31/526957731.db2.gz	HBAUOEMBFVHIOS-SCSAIBSYSA-N	-1	0	272.286	-0.908	10	0		CBAERM
NS(=O)(=O)Nc1cccc(NC(=O)CC(=O)[O-])c1	ZINC000050918669	527300999	/nfs/dbraw/zinc/30/09/99/527300999.db2.gz	FHWYWPJTGZLQLZ-UHFFFAOYSA-N	-1	0	273.270	-0.285	10	0		CBAERM
O=C([O-])CC[C@@H](NC(=O)C[C@H]1CCC[NH2+]C1)C(=O)[O-]	ZINC000054308554	527593970	/nfs/dbraw/zinc/59/39/70/527593970.db2.gz	QGJAQOSFHINIQE-RKDXNWHRSA-N	-1	0	272.301	-0.190	10	0		CBAERM
Cn1nccc1[N-]S(=O)(=O)c1cnc(N)nc1	ZINC000050672877	527622576	/nfs/dbraw/zinc/62/25/76/527622576.db2.gz	UNEMQEMAKAHELN-UHFFFAOYSA-N	-1	0	254.275	-0.407	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)CN(C)S(C)(=O)=O)C(=O)[O-]	ZINC000262532012	535658034	/nfs/dbraw/zinc/65/80/34/535658034.db2.gz	PEJBDPBNEWHVFT-VXNVDRBHSA-N	-1	0	280.346	-0.507	10	0		CBAERM
[NH3+][C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000015261553	571738638	/nfs/dbraw/zinc/73/86/38/571738638.db2.gz	XHHOHZPNYFQJKL-MNOVXSKESA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000050027205	571766383	/nfs/dbraw/zinc/76/63/83/571766383.db2.gz	XMBSYZWANAQXEV-MNOVXSKESA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
O=C([O-])c1cccc2c1CCN(C(=O)Cn1cnnn1)C2	ZINC000123911575	582119727	/nfs/dbraw/zinc/11/97/27/582119727.db2.gz	RZSDKFXHONUNPZ-UHFFFAOYSA-N	-1	0	287.279	-0.044	10	0		CBAERM
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)[N-]OCCOC	ZINC000135128247	582125311	/nfs/dbraw/zinc/12/53/11/582125311.db2.gz	BLGUXQSQVNLMBG-SNVBAGLBSA-N	-1	0	294.373	-0.115	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccsc1)C(=O)[O-]	ZINC000393763006	582131657	/nfs/dbraw/zinc/13/16/57/582131657.db2.gz	ZGLNGLPVCJVJEE-CAHLUQPWSA-N	-1	0	265.312	-0.140	10	0		CBAERM
Cc1nc(CN2CCN([C@@]3(C(=O)[O-])CCOC3)CC2)no1	ZINC000886071915	584430892	/nfs/dbraw/zinc/43/08/92/584430892.db2.gz	PMUUYPRBTYQIRH-ZDUSSCGKSA-N	-1	0	296.327	-0.261	10	0		CBAERM
CCn1[n-]nnc1=NC(=O)N[C@@H](C)[C@H]1CCCO1	ZINC000888343368	584493789	/nfs/dbraw/zinc/49/37/89/584493789.db2.gz	GJOBOUVFPGPEJY-JGVFFNPUSA-N	-1	0	254.294	-0.196	10	0		CBAERM
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H]1c1nnn[n-]1	ZINC000900395253	584802513	/nfs/dbraw/zinc/80/25/13/584802513.db2.gz	WKFBYCNHGJQJCY-DTWKUNHWSA-N	-1	0	296.356	-0.215	10	0		CBAERM
CCC[C@H](NC(=O)[C@@H]1CC(=O)N(CCOC)C1)C(=O)[O-]	ZINC000036837087	656001385	/nfs/dbraw/zinc/00/13/85/656001385.db2.gz	WOENDOBURUBAIE-ZJUUUORDSA-N	-1	0	286.328	-0.149	10	0		CBAERM
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CN(C)C(=O)N1CC[C@@H](N2C[C@H](C(=O)[O-])CC2=O)C1	ZINC000170312037	372828345	/nfs/dbraw/zinc/82/83/45/372828345.db2.gz	VDVNKQHVYMMZEJ-RKDXNWHRSA-N	-1	0	269.301	-0.325	10	0		CBAERM
COCCS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000530142702	374060912	/nfs/dbraw/zinc/06/09/12/374060912.db2.gz	KGJVIMGCGZCIJK-OCAPTIKFSA-N	-1	0	251.304	-0.242	10	0		CBAERM
O=C([O-])[C@H](CF)NC(=O)Cn1c(=O)[nH]c2ccccc21	ZINC000262864824	190063777	/nfs/dbraw/zinc/06/37/77/190063777.db2.gz	FMEVAMKNQNYFFT-QMMMGPOBSA-N	-1	0	281.243	-0.132	10	0		CBAERM
O=C([O-])[C@@H](CF)NC(=O)Cn1nnc(-c2ccccc2)n1	ZINC000263018035	190065638	/nfs/dbraw/zinc/06/56/38/190065638.db2.gz	SXMOQLDDUHXVIG-SECBINFHSA-N	-1	0	293.258	-0.121	10	0		CBAERM
Cn1c2ccccc2n(CC(=O)N[C@H](CF)C(=O)[O-])c1=O	ZINC000263055643	190066059	/nfs/dbraw/zinc/06/60/59/190066059.db2.gz	WVHBEXUESXOZFC-MRVPVSSYSA-N	-1	0	295.270	-0.121	10	0		CBAERM
O=C([O-])[C@@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1	ZINC000019519723	184534733	/nfs/dbraw/zinc/53/47/33/184534733.db2.gz	BAZITIOLRSWZER-JTQLQIEISA-N	-1	0	289.247	-0.381	10	0		CBAERM
O=C([O-])c1ccccc1S(=O)(=O)N[C@H]1CCCNC1=O	ZINC000006095211	304271338	/nfs/dbraw/zinc/27/13/38/304271338.db2.gz	DNVZLFNJKSGFRV-VIFPVBQESA-N	-1	0	298.320	-0.058	10	0		CBAERM
O=C([O-])c1cnc(C(=O)N[C@@H]2CCCNC2=O)cn1	ZINC000263273038	304276186	/nfs/dbraw/zinc/27/61/86/304276186.db2.gz	MPZXWYIEEJPPIL-ZCFIWIBFSA-N	-1	0	264.241	-0.817	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)c1cnccn1)C(=O)[O-]	ZINC000019481099	256777050	/nfs/dbraw/zinc/77/70/50/256777050.db2.gz	RTRBELAJZOPURT-ZETCQYMHSA-N	-1	0	287.297	-0.906	10	0		CBAERM
CCOCCOCC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-]	ZINC000262214950	286101189	/nfs/dbraw/zinc/10/11/89/286101189.db2.gz	YRPQZGLBSISZNB-UWVGGRQHSA-N	-1	0	275.301	-0.260	10	0		CBAERM
COCCCNC(=O)CN(C)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	ZINC000262120610	292356352	/nfs/dbraw/zinc/35/63/52/292356352.db2.gz	NHKFDYFAPDPJNC-VHSXEESVSA-N	-1	0	286.328	-0.292	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)[O-]	ZINC000262139927	286645879	/nfs/dbraw/zinc/64/58/79/286645879.db2.gz	LVUGWZUCKIIBTM-ZETCQYMHSA-N	-1	0	266.319	-0.801	10	0		CBAERM
CCS(=O)(=O)N1CCC(N(CC(=O)[O-])C(C)=O)CC1	ZINC000262909765	286661203	/nfs/dbraw/zinc/66/12/03/286661203.db2.gz	JKGJPTFEFVJAOR-UHFFFAOYSA-N	-1	0	292.357	-0.266	10	0		CBAERM
NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)[O-]	ZINC000003995579	169927674	/nfs/dbraw/zinc/92/76/74/169927674.db2.gz	XWUFTPIDMLSXES-QMMMGPOBSA-N	-1	0	282.252	-0.915	10	0	in-vitro	CBAERM
CCOC(=O)C(Sc1n[nH]c(=O)[n-]c1=O)=C(C)O	ZINC000005695592	170129837	/nfs/dbraw/zinc/12/98/37/170129837.db2.gz	BQRFQCQHCIZRJK-RXMQYKEDSA-N	-1	0	273.270	-0.929	10	0		CBAERM
C[C@@]([NH3+])(CC[S@](=O)C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000005759226	170137731	/nfs/dbraw/zinc/13/77/31/170137731.db2.gz	POGOJCXSUGLFOX-NPMWZIQKSA-N	-1	0	259.220	-0.938	10	0		CBAERM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)O)[C@H]2S1	ZINC000006037048	170170373	/nfs/dbraw/zinc/17/03/73/170170373.db2.gz	MKQHNLUMRGXUPX-XMRAEQSQSA-N	-1	0	287.293	-0.242	10	0		CBAERM
CC(C)[C@@H](NC(=O)NCCN1CCOCC1)C(=O)[O-]	ZINC000006564288	170213888	/nfs/dbraw/zinc/21/38/88/170213888.db2.gz	NLPMUULWYXFSSZ-SNVBAGLBSA-N	-1	0	273.333	-0.273	10	0		CBAERM
CCN(C(=O)/C=C/C(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000006654777	170222778	/nfs/dbraw/zinc/22/27/78/170222778.db2.gz	WJFBRSDTPMENQL-MPJRPATESA-N	-1	0	261.299	-0.337	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)COc1ccccc1)C(=O)[O-]	ZINC000019263252	170763165	/nfs/dbraw/zinc/76/31/65/170763165.db2.gz	XMLUIDPQXIAYTH-SECBINFHSA-N	-1	0	266.253	-0.490	10	0		CBAERM
C[C@H](O)[C@H](NS(=O)(=O)c1cccnc1)C(=O)[O-]	ZINC000019436587	170800124	/nfs/dbraw/zinc/80/01/24/170800124.db2.gz	KTLWNSINKFXXLP-XPUUQOCRSA-N	-1	0	260.271	-0.806	10	0		CBAERM
COc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])c(O)c1	ZINC000019470713	170804401	/nfs/dbraw/zinc/80/44/01/170804401.db2.gz	CYHJUVLDSLULJT-MRVPVSSYSA-N	-1	0	282.252	-0.541	10	0		CBAERM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000019503126	170815786	/nfs/dbraw/zinc/81/57/86/170815786.db2.gz	ILJOYLTXYCZXTB-WDEREUQCSA-N	-1	0	292.291	-0.217	10	0		CBAERM
O=C([O-])CCCCS(=O)(=O)N1CCOCC1	ZINC000020180385	171044227	/nfs/dbraw/zinc/04/42/27/171044227.db2.gz	SPKBRTSIBNEIOF-UHFFFAOYSA-N	-1	0	251.304	-0.097	10	0		CBAERM
CCOC(=O)[C@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1	ZINC000020245608	171098605	/nfs/dbraw/zinc/09/86/05/171098605.db2.gz	RBIVUZFQDMIFOB-QMMMGPOBSA-N	-1	0	279.314	-0.324	10	0		CBAERM
Cc1c(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])cnn1C	ZINC000020250577	171103291	/nfs/dbraw/zinc/10/32/91/171103291.db2.gz	GBDLMMUGWGTPHK-VXNVDRBHSA-N	-1	0	253.258	-0.611	10	0		CBAERM
Cc1noc(C)c1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000020250564	171103303	/nfs/dbraw/zinc/10/33/03/171103303.db2.gz	HRURKENGPYBEDX-JGVFFNPUSA-N	-1	0	254.242	-0.049	10	0		CBAERM
CC(C)(C)SCC(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000020250699	171103405	/nfs/dbraw/zinc/10/34/05/171103405.db2.gz	XMAPWEGHKQMMBZ-ZCFIWIBFSA-N	-1	0	262.331	-0.037	10	0		CBAERM
Cn1ncc(C(=O)[O-])c1NS(=O)(=O)N1CCCC1	ZINC000020255397	171109655	/nfs/dbraw/zinc/10/96/55/171109655.db2.gz	GHITZKHNIZSFIY-UHFFFAOYSA-N	-1	0	274.302	-0.129	10	0		CBAERM
CCCCNC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020256621	171110667	/nfs/dbraw/zinc/11/06/67/171110667.db2.gz	JJBATDQZWOUMKN-MRVPVSSYSA-N	-1	0	280.346	-0.026	10	0		CBAERM
CCCNC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020256616	171110676	/nfs/dbraw/zinc/11/06/76/171110676.db2.gz	HRUIUVYATAJFII-ZETCQYMHSA-N	-1	0	266.319	-0.417	10	0		CBAERM
CC(C)(C)NC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020256624	171111060	/nfs/dbraw/zinc/11/10/60/171111060.db2.gz	JWLYVAAKRPZQQR-SSDOTTSWSA-N	-1	0	280.346	-0.028	10	0		CBAERM
Cc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])n1C	ZINC000020259671	171115626	/nfs/dbraw/zinc/11/56/26/171115626.db2.gz	OHQJULIZWITRBJ-QMMMGPOBSA-N	-1	0	267.285	-0.218	10	0		CBAERM
C[C@H](C(=O)N1CSC[C@H]1C(=O)[O-])n1cncn1	ZINC000020259763	171116137	/nfs/dbraw/zinc/11/61/37/171116137.db2.gz	BWQZMMKTFOIHED-RQJHMYQMSA-N	-1	0	256.287	-0.175	10	0		CBAERM
NC(=O)[C@H]1CCCN1S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000020294168	171134589	/nfs/dbraw/zinc/13/45/89/171134589.db2.gz	UDYIVAQPJCPRML-MRVPVSSYSA-N	-1	0	287.297	-0.649	10	0		CBAERM
C[C@H](C(=O)[O-])S(=O)(=O)[C@H](C)C(=O)N1CCCC1	ZINC000020421389	171186866	/nfs/dbraw/zinc/18/68/66/171186866.db2.gz	KRHLKJNAXOPSHB-HTQZYQBOSA-N	-1	0	263.315	-0.115	10	0		CBAERM
CCCNC(=O)[C@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421354	171187015	/nfs/dbraw/zinc/18/70/15/171187015.db2.gz	GUBJLQBVOMFCSI-NKWVEPMBSA-N	-1	0	251.304	-0.211	10	0		CBAERM
CCNC(=O)NC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421321	171187099	/nfs/dbraw/zinc/18/70/99/171187099.db2.gz	GSQZGTOJOBEPDP-RITPCOANSA-N	-1	0	280.302	-0.892	10	0		CBAERM
CCNC(=O)NC(=O)[C@@H](C)S(=O)(=O)CCC(=O)[O-]	ZINC000020421510	171188016	/nfs/dbraw/zinc/18/80/16/171188016.db2.gz	YQPMWLIRSDSHFK-ZCFIWIBFSA-N	-1	0	280.302	-0.890	10	0		CBAERM
C[C@H](O)[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000020426058	171192539	/nfs/dbraw/zinc/19/25/39/171192539.db2.gz	ZIBDJRHXUOMXLW-CPCISQLKSA-N	-1	0	253.254	-0.115	10	0		CBAERM
NNc1ccc(S(=O)(=O)[N-]c2ncccn2)cn1	ZINC000020549844	171246678	/nfs/dbraw/zinc/24/66/78/171246678.db2.gz	KWENKNIPHXZMTL-UHFFFAOYSA-N	-1	0	266.286	-0.042	10	0		CBAERM
CC(C)=CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020587525	171259390	/nfs/dbraw/zinc/25/93/90/171259390.db2.gz	BNUOLSIHWUYISH-QMMMGPOBSA-N	-1	0	263.315	-0.043	10	0		CBAERM
O=C([O-])CSc1nnnn1[C@H]1CCS(=O)(=O)C1	ZINC000020587977	171259875	/nfs/dbraw/zinc/25/98/75/171259875.db2.gz	ZMAHJCUAFSJVJV-YFKPBYRVSA-N	-1	0	278.315	-0.791	10	0		CBAERM
O=C([O-])CSc1nnnn1CCN1CCOCC1	ZINC000020588041	171259963	/nfs/dbraw/zinc/25/99/63/171259963.db2.gz	AXEWDUCEFMYDBZ-UHFFFAOYSA-N	-1	0	273.318	-0.818	10	0		CBAERM
O=C([O-])c1ccc(S(=O)(=O)N[C@@H]2CCOC2=O)o1	ZINC000020593442	171262998	/nfs/dbraw/zinc/26/29/98/171262998.db2.gz	BEHBDPCEFSCTAF-RXMQYKEDSA-N	-1	0	275.238	-0.428	10	0		CBAERM
NC(=O)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000021949273	171338615	/nfs/dbraw/zinc/33/86/15/171338615.db2.gz	NCKYYODVAHRHMC-UHFFFAOYSA-N	-1	0	276.245	-0.713	10	0		CBAERM
COc1cc(OC)cc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])c1	ZINC000021955175	171341154	/nfs/dbraw/zinc/34/11/54/171341154.db2.gz	DSIIZFYQKJZFHW-SNVBAGLBSA-N	-1	0	296.279	-0.238	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1cccc(O)c1)C(=O)[O-]	ZINC000021964244	171342952	/nfs/dbraw/zinc/34/29/52/171342952.db2.gz	AISDSGKQWKZHOS-QMMMGPOBSA-N	-1	0	252.226	-0.549	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1ccccc1O)C(=O)[O-]	ZINC000022141452	171354980	/nfs/dbraw/zinc/35/49/80/171354980.db2.gz	WYQHKPGYIQYFSA-SSDOTTSWSA-N	-1	0	252.226	-0.549	10	0		CBAERM
CNS(=O)(=O)c1cc(C(=O)N(C)CC(=O)[O-])n(C)c1	ZINC000022159816	171363871	/nfs/dbraw/zinc/36/38/71/171363871.db2.gz	ACYOUANNGVYTAA-UHFFFAOYSA-N	-1	0	289.313	-0.910	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1c1nnnn1-c1ccccc1	ZINC000022162883	171364839	/nfs/dbraw/zinc/36/48/39/171364839.db2.gz	JRLIBBGQBSSJPT-NXEZZACHSA-N	-1	0	275.268	-0.314	10	0		CBAERM
CC(C)C[C@H](NC(=O)NCC(=O)N(C)C)C(=O)[O-]	ZINC000022163951	171365253	/nfs/dbraw/zinc/36/52/53/171365253.db2.gz	WATGQLCMZKMERH-QMMMGPOBSA-N	-1	0	259.306	-0.127	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(O)cc1O	ZINC000022165127	171365384	/nfs/dbraw/zinc/36/53/84/171365384.db2.gz	MKEUWMDTDJEAMR-APPZFPTMSA-N	-1	0	267.237	-0.242	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)c1ccc(O)cc1O)C(=O)[O-]	ZINC000022171712	171368360	/nfs/dbraw/zinc/36/83/60/171368360.db2.gz	CXLWMJHHZGVDJT-ANLVUFKYSA-N	-1	0	255.226	-0.338	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)Cc1ccncc1	ZINC000022173895	171369291	/nfs/dbraw/zinc/36/92/91/171369291.db2.gz	GZUGIZOYKINZND-UWVGGRQHSA-N	-1	0	250.254	-0.330	10	0		CBAERM
C[C@@](NC(=O)NCC(N)=O)(C(=O)[O-])c1ccccc1	ZINC000022216171	171375959	/nfs/dbraw/zinc/37/59/59/171375959.db2.gz	CBNRPINPVZQTDQ-LBPRGKRZSA-N	-1	0	265.269	-0.229	10	0		CBAERM
CCNC(=O)CNC(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000022220207	171377267	/nfs/dbraw/zinc/37/72/67/171377267.db2.gz	GAAOLLMXRSNBPM-QMMMGPOBSA-N	-1	0	259.306	-0.079	10	0		CBAERM
CCNC(=O)CNC(=O)NC1(C(=O)[O-])CCCC1	ZINC000022220981	171377791	/nfs/dbraw/zinc/37/77/91/171377791.db2.gz	KQPVXZLIGXJUGO-UHFFFAOYSA-N	-1	0	257.290	-0.181	10	0		CBAERM
O=C([O-])/C=C/C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	ZINC000035148600	172011019	/nfs/dbraw/zinc/01/10/19/172011019.db2.gz	FPDRWSOTNYJOMK-HMDXOVGESA-N	-1	0	282.296	-0.523	10	0		CBAERM
C[C@H](NS(=O)(=O)c1ccc(CC(=O)[O-])s1)C(N)=O	ZINC000035149077	172011422	/nfs/dbraw/zinc/01/14/22/172011422.db2.gz	VMQYCQFFBUGUGU-YFKPBYRVSA-N	-1	0	292.338	-0.473	10	0		CBAERM
Cn1nc(Sc2ncccc2C(=O)[O-])c(=O)n(C)c1=O	ZINC000035179310	172032666	/nfs/dbraw/zinc/03/26/66/172032666.db2.gz	ZOJAHQUEOYQQMW-UHFFFAOYSA-N	-1	0	294.292	-0.277	10	0		CBAERM
NC(=O)CS(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000035295881	172107577	/nfs/dbraw/zinc/10/75/77/172107577.db2.gz	LDDSHCIDUUNXRF-UHFFFAOYSA-N	-1	0	257.267	-0.427	10	0		CBAERM
NC(=O)[C@H]1CCCN1C(=O)c1ccc(C(=O)[O-])cn1	ZINC000035348073	172141476	/nfs/dbraw/zinc/14/14/76/172141476.db2.gz	VWCDSCNIMWEKAA-SECBINFHSA-N	-1	0	263.253	-0.130	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)Cc1cn2ccccc2n1	ZINC000035383597	172166496	/nfs/dbraw/zinc/16/64/96/172166496.db2.gz	WSUMMZLPKQXDIY-UHFFFAOYSA-N	-1	0	290.279	-0.806	10	0		CBAERM
CCc1ccc(C(=O)NCC(=O)NCC(=O)[O-])o1	ZINC000035383734	172166606	/nfs/dbraw/zinc/16/66/06/172166606.db2.gz	LWWAYWVXZQWVJB-UHFFFAOYSA-N	-1	0	254.242	-0.227	10	0		CBAERM
CCCNC(=O)CN(C)C(=O)CN[C@@H](C)C(=O)[O-]	ZINC000035388496	172170978	/nfs/dbraw/zinc/17/09/78/172170978.db2.gz	RKNIKKHETFICNQ-QMMMGPOBSA-N	-1	0	259.306	-0.966	10	0		CBAERM
Cc1noc(C)c1CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000035390844	172174593	/nfs/dbraw/zinc/17/45/93/172174593.db2.gz	BCAJHLJPFJCIFH-WCBMZHEXSA-N	-1	0	268.269	-0.120	10	0		CBAERM
CC[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)[O-]	ZINC000035409247	172179111	/nfs/dbraw/zinc/17/91/11/172179111.db2.gz	MRKWIQSTGKIVKY-BDAKNGLRSA-N	-1	0	292.357	-0.363	10	0		CBAERM
CC[C@H](NC(=O)CN1C(=O)N[C@](C)(CC)C1=O)C(=O)[O-]	ZINC000035409117	172179530	/nfs/dbraw/zinc/17/95/30/172179530.db2.gz	QVJXUUTVVALTNN-JVXZTZIISA-N	-1	0	285.300	-0.314	10	0		CBAERM
CCCC[C@@H](NC(=O)CN1C(=O)CN(C)C1=O)C(=O)[O-]	ZINC000035410114	172180921	/nfs/dbraw/zinc/18/09/21/172180921.db2.gz	GVRKUTQOJQTLGJ-MRVPVSSYSA-N	-1	0	285.300	-0.360	10	0		CBAERM
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COC[C@@H](C)NC(=O)CN1C(=O)CC[C@@H]1C(=O)[O-]	ZINC000061448002	522228566	/nfs/dbraw/zinc/22/85/66/522228566.db2.gz	PXIJYDPDOUCOHS-HTQZYQBOSA-N	-1	0	258.274	-0.787	10	0		CBAERM
COCc1c(C(=O)[O-])nnn1CC(=O)N1CCCC1	ZINC000062279647	522901198	/nfs/dbraw/zinc/90/11/98/522901198.db2.gz	LQGRYVMCDUBDDY-UHFFFAOYSA-N	-1	0	268.273	-0.255	10	0		CBAERM
COC(=O)CCn1ccc(=O)nc1SCC(=O)[O-]	ZINC000052313664	523127617	/nfs/dbraw/zinc/12/76/17/523127617.db2.gz	FAKMXZQWPLYLKU-UHFFFAOYSA-N	-1	0	272.282	-0.017	10	0		CBAERM
COCCCNC(=O)CN1C(=O)CC[C@H]1C(=O)[O-]	ZINC000061447919	523323088	/nfs/dbraw/zinc/32/30/88/523323088.db2.gz	PIBNENVTBNMYQG-QMMMGPOBSA-N	-1	0	258.274	-0.785	10	0		CBAERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)NC[C@@H]2CCOC2)C1	ZINC000061147852	524011028	/nfs/dbraw/zinc/01/10/28/524011028.db2.gz	RBRWLRKURBHBNW-GUBZILKMSA-N	-1	0	272.301	-0.094	10	0		CBAERM
C[C@@H](C(=O)[O-])N(C)C(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000062084583	524292658	/nfs/dbraw/zinc/29/26/58/524292658.db2.gz	KQJKAZIKKCHKPY-QMMMGPOBSA-N	-1	0	293.345	-0.912	10	0		CBAERM
C[C@H](CN1CCOCC1)NC(=O)N[C@@H](C)C(=O)[O-]	ZINC000049502880	524355324	/nfs/dbraw/zinc/35/53/24/524355324.db2.gz	BNSUUELZTTZUKV-BDAKNGLRSA-N	-1	0	259.306	-0.521	10	0		CBAERM
C[C@@H](CN1CCOCC1)N1C[C@@H](C(=O)[O-])CC1=O	ZINC000049503554	524622352	/nfs/dbraw/zinc/62/23/52/524622352.db2.gz	MYRWJSMDNGZBEM-UWVGGRQHSA-N	-1	0	256.302	-0.360	10	0		CBAERM
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CC(=O)[O-])C1	ZINC000050917388	525202464	/nfs/dbraw/zinc/20/24/64/525202464.db2.gz	ACUCTDZBRDHCCR-MRVPVSSYSA-N	-1	0	278.330	-0.751	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)c1ccc(N)c(F)c1)C(=O)[O-]	ZINC000063010738	525829847	/nfs/dbraw/zinc/82/98/47/525829847.db2.gz	MFKDQTXEUZMGTN-SSDLBLMSSA-N	-1	0	256.233	-0.028	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)NCc1nccs1)C(=O)[O-]	ZINC000049539741	525856680	/nfs/dbraw/zinc/85/66/80/525856680.db2.gz	JGXOUQHHPBKKCS-VDTYLAMSSA-N	-1	0	259.287	-0.224	10	0		CBAERM
O=C([O-])[C@@H]1CCCN1C(=O)N[C@H]1CCCNC1=O	ZINC000050398277	526273566	/nfs/dbraw/zinc/27/35/66/526273566.db2.gz	QENKVAIOWLAIDQ-YUMQZZPRSA-N	-1	0	255.274	-0.476	10	0		CBAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NC[C@@H]1CCOC1	ZINC000061148094	526288859	/nfs/dbraw/zinc/28/88/59/526288859.db2.gz	PBPUSGPRKAPUOC-YIZRAAEISA-N	-1	0	258.274	-0.748	10	0		CBAERM
O=C([O-])c1nnn(C[C@@H](O)CO)c1-c1ccncc1	ZINC000062305865	526411918	/nfs/dbraw/zinc/41/19/18/526411918.db2.gz	KZSGFGRWNIYAKV-MRVPVSSYSA-N	-1	0	264.241	-0.609	10	0		CBAERM
NC(=O)CNC(=O)N1CCC(CCC(=O)[O-])CC1	ZINC000050927655	526886994	/nfs/dbraw/zinc/88/69/94/526886994.db2.gz	NBCMLHNORWNDDI-UHFFFAOYSA-N	-1	0	257.290	-0.242	10	0		CBAERM
NC(=O)CNC(=O)NC[C@H](C(=O)[O-])c1ccccc1	ZINC000061610045	526887131	/nfs/dbraw/zinc/88/71/31/526887131.db2.gz	KZSYFRXHSTXMGM-VIFPVBQESA-N	-1	0	265.269	-0.361	10	0		CBAERM
NC(=O)COc1cccc(NC(=O)CC(=O)[O-])c1	ZINC000050918017	526896944	/nfs/dbraw/zinc/89/69/44/526896944.db2.gz	FVBCHCHBISXJTQ-UHFFFAOYSA-N	-1	0	252.226	-0.036	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)NCc1nccs1)C(=O)[O-]	ZINC000049539777	526901274	/nfs/dbraw/zinc/90/12/74/526901274.db2.gz	JZEFKUCWAQNCTH-RXMQYKEDSA-N	-1	0	272.286	-0.729	10	0		CBAERM
Cn1ccc([N-]S(=O)(=O)c2cnc(N)nc2)n1	ZINC000050660000	527371373	/nfs/dbraw/zinc/37/13/73/527371373.db2.gz	BAIDLSWEFYVCTN-UHFFFAOYSA-N	-1	0	254.275	-0.407	10	0		CBAERM
Cn1cnnc1CNC(=O)N1CCC[C@@H]1CC(=O)[O-]	ZINC000050421516	527523530	/nfs/dbraw/zinc/52/35/30/527523530.db2.gz	KSNLKUVSPPHVJY-MRVPVSSYSA-N	-1	0	267.289	-0.036	10	0		CBAERM
O=C([O-])C1CCN(C(=O)Cn2ncccc2=O)CC1	ZINC000061402006	527563187	/nfs/dbraw/zinc/56/31/87/527563187.db2.gz	GKZMTSZUQQXZHG-UHFFFAOYSA-N	-1	0	265.269	-0.434	10	0		CBAERM
O=C([O-])Cn1cc(S(=O)(=O)NC2CCC2)cn1	ZINC000052209043	527641225	/nfs/dbraw/zinc/64/12/25/527641225.db2.gz	ADXWVYKRZYYVAA-UHFFFAOYSA-N	-1	0	259.287	-0.202	10	0		CBAERM
O=C([O-])Cn1nc2ccnc(N3CCCC3)n2c1=O	ZINC000057330354	527643292	/nfs/dbraw/zinc/64/32/92/527643292.db2.gz	AGRLVUXAWSFAKJ-UHFFFAOYSA-N	-1	0	263.257	-0.424	10	0		CBAERM
CC(C)C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000004545921	571686966	/nfs/dbraw/zinc/68/69/66/571686966.db2.gz	MYFMARDICOWMQP-SFYZADRCSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CSCC[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050027203	571766247	/nfs/dbraw/zinc/76/62/47/571766247.db2.gz	SXGAGTVDWKQYCX-RQJHMYQMSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000050027238	571766839	/nfs/dbraw/zinc/76/68/39/571766839.db2.gz	XMBSYZWANAQXEV-GHMZBOCLSA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040490741	574414812	/nfs/dbraw/zinc/41/48/12/574414812.db2.gz	KTGFOCFYOZQVRJ-BHNWBGBOSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
C[C@@H]1CCO[C@@H]1C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1	ZINC000122693781	582118891	/nfs/dbraw/zinc/11/88/91/582118891.db2.gz	BGAUFXLMSUTXRM-XCBNKYQSSA-N	-1	0	280.284	-0.215	10	0		CBAERM
CCC[C@@](C)(O)CNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000230685082	582129517	/nfs/dbraw/zinc/12/95/17/582129517.db2.gz	ZJGRQOCPNIBJKD-SNVBAGLBSA-N	-1	0	291.329	-0.063	10	0		CBAERM
Cn1ccc(-n2cc(C3(O)CC(C(=O)[O-])C3)nn2)n1	ZINC000757124023	582305014	/nfs/dbraw/zinc/30/50/14/582305014.db2.gz	XDPONMJTRJZBBC-UHFFFAOYSA-N	-1	0	263.257	-0.317	10	0		CBAERM
O=C([O-])C[C@H]1COCC2(CCS(=O)(=O)CC2)O1	ZINC000757136250	582305070	/nfs/dbraw/zinc/30/50/70/582305070.db2.gz	CVLJONUXOLQEMG-QMMMGPOBSA-N	-1	0	264.299	-0.176	10	0		CBAERM
COC(=O)[C@@H]1CCCCN1C(=O)COCC(=O)[O-]	ZINC000041073332	656006806	/nfs/dbraw/zinc/00/68/06/656006806.db2.gz	LZDYSBCUKZSZBY-QMMMGPOBSA-N	-1	0	259.258	-0.358	10	0		CBAERM
O=C([O-])Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	ZINC000048822556	656017651	/nfs/dbraw/zinc/01/76/51/656017651.db2.gz	NGUBEMXCLZWCEK-UHFFFAOYSA-N	-1	0	284.337	-0.092	10	0		CBAERM
C[C@H]1CN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@H](C)O1	ZINC000090717909	656057148	/nfs/dbraw/zinc/05/71/48/656057148.db2.gz	MNZZZSFQPZMHKS-YUMQZZPRSA-N	-1	0	268.273	-0.388	10	0		CBAERM
O=C([O-])[C@H](CO)NC(=O)c1cn2ccsc2n1	ZINC000095367385	656062589	/nfs/dbraw/zinc/06/25/89/656062589.db2.gz	ALMNNGCNNWHCAO-LURJTMIESA-N	-1	0	255.255	-0.429	10	0		CBAERM
Cn1nnc([N-]S(=O)(=O)c2ccccc2O)n1	ZINC000127417528	656068350	/nfs/dbraw/zinc/06/83/50/656068350.db2.gz	KSRKBRKRPUUQPD-UHFFFAOYSA-N	-1	0	255.259	-0.284	10	0		CBAERM
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CNC(=O)C1	ZINC000151161771	656069870	/nfs/dbraw/zinc/06/98/70/656069870.db2.gz	RLDCVEXZYIOLGE-SSDOTTSWSA-N	-1	0	260.315	-0.489	10	0		CBAERM
C[C@@H]1OCC[C@H]1NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000156549416	656075110	/nfs/dbraw/zinc/07/51/10/656075110.db2.gz	JOKSJUVKQBKPQT-JQCXWYLXSA-N	-1	0	258.274	-0.607	10	0		CBAERM
C[C@@H]1OCC[C@H]1NC(=O)N1CCOC[C@@H]1C(=O)[O-]	ZINC000156598325	656075452	/nfs/dbraw/zinc/07/54/52/656075452.db2.gz	SKSPMUVMLHTSMP-DJLDLDEBSA-N	-1	0	258.274	-0.341	10	0		CBAERM
N#Cc1cc(C(=O)[N-]S(=O)(=O)N2CCCC2)c[nH]1	ZINC000181446418	656091708	/nfs/dbraw/zinc/09/17/08/656091708.db2.gz	QAACWFGZXOFADM-UHFFFAOYSA-N	-1	0	268.298	-0.043	10	0		CBAERM
Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H]1CNC(=O)C1	ZINC000195284489	656104064	/nfs/dbraw/zinc/10/40/64/656104064.db2.gz	MXSWGHOVQAMMQF-SECBINFHSA-N	-1	0	282.321	-0.064	10	0		CBAERM
O=C([O-])c1nccnc1C(=O)NCC1(CO)CC1	ZINC000223226018	656105224	/nfs/dbraw/zinc/10/52/24/656105224.db2.gz	WMBOTGVVRZTCAQ-UHFFFAOYSA-N	-1	0	251.242	-0.323	10	0		CBAERM
CO[C@@H](CNC(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-]	ZINC000227306112	656108312	/nfs/dbraw/zinc/10/83/12/656108312.db2.gz	RGXBLMIATVSUIT-YIZRAAEISA-N	-1	0	260.290	-0.095	10	0		CBAERM
CO[C@@H](CNC(=O)Cc1c(C)nn(C)c1C)C(=O)[O-]	ZINC000227267609	656108421	/nfs/dbraw/zinc/10/84/21/656108421.db2.gz	KRGIJXDNBNIBRM-JTQLQIEISA-N	-1	0	269.301	-0.205	10	0		CBAERM
CNC(=O)[C@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000230116201	656111459	/nfs/dbraw/zinc/11/14/59/656111459.db2.gz	ONANWVUBKFPAQI-HRDYMLBCSA-N	-1	0	270.285	-0.644	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](C(=O)NC[C@H]2CCC[C@H]2O)O1	ZINC000230117936	656111641	/nfs/dbraw/zinc/11/16/41/656111641.db2.gz	BSARMVOHAGWTPO-DOLQZWNJSA-N	-1	0	257.286	-0.104	10	0		CBAERM
CCC[C@H](NC(=O)CCN1CCCS1(=O)=O)C(=O)[O-]	ZINC000262127009	656128578	/nfs/dbraw/zinc/12/85/78/656128578.db2.gz	JUTBSHJHQBDGQC-VIFPVBQESA-N	-1	0	292.357	-0.219	10	0		CBAERM
CCC[C@@H](NC(=O)[C@@H](C)NS(C)(=O)=O)C(=O)[O-]	ZINC000262347038	656131258	/nfs/dbraw/zinc/13/12/58/656131258.db2.gz	DWKSTLLAXZEUBY-RNFRBKRXSA-N	-1	0	266.319	-0.706	10	0		CBAERM
CCC[C@H](NC(=O)[C@H](C)NS(C)(=O)=O)C(=O)[O-]	ZINC000262347033	656131594	/nfs/dbraw/zinc/13/15/94/656131594.db2.gz	DWKSTLLAXZEUBY-BQBZGAKWSA-N	-1	0	266.319	-0.706	10	0		CBAERM
CCOCCO[C@@H](C)C(=O)NC[C@H](OC)C(=O)[O-]	ZINC000262868400	656133888	/nfs/dbraw/zinc/13/38/88/656133888.db2.gz	IPDYUQJCURQGDH-IUCAKERBSA-N	-1	0	263.290	-0.356	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)N[C@H]2CCCNC2=O)O1	ZINC000299920499	656138537	/nfs/dbraw/zinc/13/85/37/656138537.db2.gz	KPWDSRUDECFPNJ-RNJXMRFFSA-N	-1	0	256.258	-0.987	10	0		CBAERM
C[C@@H](C(N)=O)N(C)S(=O)(=O)c1ccccc1[O-]	ZINC000711092783	656206257	/nfs/dbraw/zinc/20/62/57/656206257.db2.gz	BOGJZAUVYGKLCI-ZETCQYMHSA-N	-1	0	258.299	-0.114	10	0		CBAERM
COCC1CC(NS(=O)(=O)N(C)CCC(=O)[O-])C1	ZINC000713932936	656214141	/nfs/dbraw/zinc/21/41/41/656214141.db2.gz	LSIXAQYPDYJXBB-UHFFFAOYSA-N	-1	0	280.346	-0.348	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](C(=O)N[C@H](CO)C2CCC2)O1	ZINC000717677684	656229289	/nfs/dbraw/zinc/22/92/89/656229289.db2.gz	YRHJTHKPXLASDM-KXUCPTDWSA-N	-1	0	257.286	-0.104	10	0		CBAERM
Nc1cc(C(=O)[O-])cnc1N[C@@H]1CCS(=O)(=O)C1	ZINC000082576425	178117260	/nfs/dbraw/zinc/11/72/60/178117260.db2.gz	SAXOJWKKDLEKSJ-SSDOTTSWSA-N	-1	0	271.298	-0.039	10	0		CBAERM
[NH3+]Cc1ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000082698687	178199383	/nfs/dbraw/zinc/19/93/83/178199383.db2.gz	ZKWCLVJFGAIPPI-SECBINFHSA-N	-1	0	266.253	-0.197	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)N1CCNC(=O)[C@H]1C	ZINC000104143822	185910174	/nfs/dbraw/zinc/91/01/74/185910174.db2.gz	YPSOWBUROLIMAP-MRVPVSSYSA-N	-1	0	257.290	-0.277	10	0		CBAERM
C[C@H]1CN(C(=O)NCCCC(N)=O)C[C@H]1C(=O)[O-]	ZINC000104216129	185933374	/nfs/dbraw/zinc/93/33/74/185933374.db2.gz	ABEGGBVOCMHMKQ-JGVFFNPUSA-N	-1	0	257.290	-0.386	10	0		CBAERM
CCN(C(C)=O)C1(C(=O)[O-])CCS(=O)(=O)CC1	ZINC000104243475	185942267	/nfs/dbraw/zinc/94/22/67/185942267.db2.gz	ZRZLFBCWJYSRKC-UHFFFAOYSA-N	-1	0	263.315	-0.113	10	0		CBAERM
COCC[C@H](NC(=O)N[C@H]1CCC(=O)NC1)C(=O)[O-]	ZINC000104239553	185940269	/nfs/dbraw/zinc/94/02/69/185940269.db2.gz	ROUHCRLWBMDEAW-YUMQZZPRSA-N	-1	0	273.289	-0.946	10	0		CBAERM
CC[C@H]1SC[C@H](C(=O)[O-])N1C(=O)N(CCO)CCO	ZINC000104275337	185951187	/nfs/dbraw/zinc/95/11/87/185951187.db2.gz	JDEOYRMFYXRYLO-RKDXNWHRSA-N	-1	0	292.357	-0.369	10	0		CBAERM
Cc1nn(C)c(N(CC(=O)[O-])C2CC2)c1C(N)=O	ZINC000104326861	185970712	/nfs/dbraw/zinc/97/07/12/185970712.db2.gz	CNSYGKWRELVXCL-UHFFFAOYSA-N	-1	0	252.274	-0.119	10	0		CBAERM
O=C([O-])c1cn(CCNC(=O)N2CCSCC2)nn1	ZINC000089697206	179847681	/nfs/dbraw/zinc/84/76/81/179847681.db2.gz	DGVMEZIADUFOSP-UHFFFAOYSA-N	-1	0	285.329	-0.265	10	0		CBAERM
C[C@H](CC(=O)[O-])NC(=O)NCC(C)(C)NS(C)(=O)=O	ZINC000104419430	185995491	/nfs/dbraw/zinc/99/54/91/185995491.db2.gz	SQMBNALMTUXXPG-SSDOTTSWSA-N	-1	0	295.361	-0.523	10	0		CBAERM
CN1C[C@H](C(=O)NCc2nc(C(=O)[O-])cs2)CC1=O	ZINC000090932719	180066966	/nfs/dbraw/zinc/06/69/66/180066966.db2.gz	JHWHVUIHOHFHQQ-ZCFIWIBFSA-N	-1	0	283.309	-0.064	10	0		CBAERM
CC(=O)N[C@@H](C)C(=O)NCc1nc(C(=O)[O-])cs1	ZINC000090932503	180066428	/nfs/dbraw/zinc/06/64/28/180066428.db2.gz	WWBHTUAYKLOYFO-YFKPBYRVSA-N	-1	0	271.298	-0.018	10	0		CBAERM
CCN(CC(=O)[O-])C(=O)NCCc1nncn1C	ZINC000110443967	186296113	/nfs/dbraw/zinc/29/61/13/186296113.db2.gz	XONDNBPDHWRCKN-UHFFFAOYSA-N	-1	0	255.278	-0.526	10	0		CBAERM
C[C@H]1O[C@@H](Nc2ccccc2C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005356299	351322542	/nfs/dbraw/zinc/32/25/42/351322542.db2.gz	UGFNIKPTWAFIOF-OVBJLEGISA-N	-1	0	283.280	-0.376	10	0		CBAERM
CCn1c(=O)cc(C(=O)[O-])c2c(=O)n(CC)c(=O)n(C)c21	ZINC000013362672	351336498	/nfs/dbraw/zinc/33/64/98/351336498.db2.gz	WKKNCTPNYDBPRU-UHFFFAOYSA-N	-1	0	293.279	-0.400	10	0		CBAERM
C[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]CC(=O)[O-])C(=O)[O-]	ZINC000027728466	351370065	/nfs/dbraw/zinc/37/00/65/351370065.db2.gz	XJRYTXUCURQKKH-ONGXEEELSA-N	-1	0	294.307	-0.139	10	0		CBAERM
C[C@@H]1CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])C[C@H](C)O1	ZINC000037731602	351403081	/nfs/dbraw/zinc/40/30/81/351403081.db2.gz	KUJBMWIKANHBBU-KNVOCYPGSA-N	-1	0	289.313	-0.094	10	0		CBAERM
O=C([O-])[C@@H](O)[C@H](O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000039193522	351412162	/nfs/dbraw/zinc/41/21/62/351412162.db2.gz	HTOIMXXCKYQKQM-YUMQZZPRSA-N	-1	0	270.197	-0.660	10	0		CBAERM
C[C@@H](C(=O)[O-])N(C)C(=O)NCCCS(C)(=O)=O	ZINC000054067689	351532374	/nfs/dbraw/zinc/53/23/74/351532374.db2.gz	FXNOOWKTHKSOSV-ZETCQYMHSA-N	-1	0	266.319	-0.464	10	0		CBAERM
O=C([O-])C[C@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c21	ZINC000072416887	351646400	/nfs/dbraw/zinc/64/64/00/351646400.db2.gz	SXUJQYDBENSKFC-ZCFIWIBFSA-N	-1	0	278.268	-0.120	10	0		CBAERM
CC[C@H](COC)NS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000079741588	351694401	/nfs/dbraw/zinc/69/44/01/351694401.db2.gz	NZKCJSIWZZAUMF-ZCFIWIBFSA-N	-1	0	277.302	-0.189	10	0		CBAERM
O=C([O-])c1c[nH]nc1S(=O)(=O)NCC1CCOCC1	ZINC000104188226	351789392	/nfs/dbraw/zinc/78/93/92/351789392.db2.gz	UPPOUZASNHDELT-UHFFFAOYSA-N	-1	0	289.313	-0.187	10	0		CBAERM
O=C([O-])CC1CCN(C(=O)Cn2cnnn2)CC1	ZINC000093678799	351761393	/nfs/dbraw/zinc/76/13/93/351761393.db2.gz	LYTKOQIIUVHXHB-UHFFFAOYSA-N	-1	0	253.262	-0.614	10	0		CBAERM
C[C@H]1CC[C@H](C(=O)NCc2cn(CC(=O)[O-])nn2)O1	ZINC000122824308	187054309	/nfs/dbraw/zinc/05/43/09/187054309.db2.gz	SUGKOAMAALBLFE-IONNQARKSA-N	-1	0	268.273	-0.454	10	0		CBAERM
COC(=O)CCCS(=O)(=O)NC[C@H](C)CC(=O)[O-]	ZINC000147320985	351928121	/nfs/dbraw/zinc/92/81/21/351928121.db2.gz	QDQMDVPJJKGXBL-MRVPVSSYSA-N	-1	0	281.330	-0.030	10	0		CBAERM
COC[C@@H](NC(=O)N1CC[C@H](COC)C1)C(=O)[O-]	ZINC000159502586	351964456	/nfs/dbraw/zinc/96/44/56/351964456.db2.gz	FSDCJOLIMRWSTQ-DTWKUNHWSA-N	-1	0	260.290	-0.236	10	0		CBAERM
COC(=O)C[C@@H](NC(=O)N1CCSCC1)C(=O)[O-]	ZINC000214219828	352229883	/nfs/dbraw/zinc/22/98/83/352229883.db2.gz	MNDUYYGNFNVFDP-SSDOTTSWSA-N	-1	0	276.314	-0.239	10	0		CBAERM
CC(C)(C)OC(=O)[N-]S(=O)(=O)NCCON	ZINC000216063022	352231741	/nfs/dbraw/zinc/23/17/41/352231741.db2.gz	KQVVYHQOZHEFHW-UHFFFAOYSA-N	-1	0	255.296	-0.764	10	0		CBAERM
O=C1C[C@@H](Nc2nc[n-]c(=O)c2Br)CN1	ZINC000229237006	352266598	/nfs/dbraw/zinc/26/65/98/352266598.db2.gz	WCFBIJKCQFNANG-SCSAIBSYSA-N	-1	0	273.090	-0.167	10	0		CBAERM
Cc1c(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])cnn1C	ZINC000226223876	352251388	/nfs/dbraw/zinc/25/13/88/352251388.db2.gz	YPAOYKGUPLQLET-UHFFFAOYSA-N	-1	0	299.312	-0.372	10	0		CBAERM
C[C@@H]1O[C@H](Nc2ccccc2C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O	ZINC000252013375	352376173	/nfs/dbraw/zinc/37/61/73/352376173.db2.gz	UGFNIKPTWAFIOF-GHIOYOQGSA-N	-1	0	283.280	-0.376	10	0		CBAERM
C[C@@H]1O[C@H](Nc2ccccc2C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000252013377	352376391	/nfs/dbraw/zinc/37/63/91/352376391.db2.gz	UGFNIKPTWAFIOF-XQFKGYICSA-N	-1	0	283.280	-0.376	10	0		CBAERM
O=C([O-])[C@H](CNC(=O)Cn1cnnn1)Cc1ccccc1	ZINC000262471778	352423038	/nfs/dbraw/zinc/42/30/38/352423038.db2.gz	CFBJRGQORHUWRV-NSHDSACASA-N	-1	0	289.295	-0.267	10	0		CBAERM
Nc1cc(CN2Cc3n[nH]c(=O)n3C[C@H]2C(=O)[O-])ccn1	ZINC000263050032	352438038	/nfs/dbraw/zinc/43/80/38/352438038.db2.gz	KNUMFIWRYYMRLV-QMMMGPOBSA-N	-1	0	290.283	-0.982	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)NC1(C(=O)[O-])CCC1	ZINC000263125446	352439064	/nfs/dbraw/zinc/43/90/64/352439064.db2.gz	FKQUCLQGVNKCRF-UHFFFAOYSA-N	-1	0	278.330	-0.609	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000262079112	352406360	/nfs/dbraw/zinc/40/63/60/352406360.db2.gz	GPWGGJZDPLSKJK-VIFPVBQESA-N	-1	0	280.346	-0.507	10	0		CBAERM
C[C@@H]1C[C@H](C(=O)[O-])CN(C(=O)[C@H]2CNC(=O)C2)C1	ZINC000263351077	352443513	/nfs/dbraw/zinc/44/35/13/352443513.db2.gz	PUOSGMJMFDMTNZ-HLTSFMKQSA-N	-1	0	254.286	-0.308	10	0		CBAERM
COC[C@H](C)NC(=O)CN1C(=O)CC[C@@H]1C(=O)[O-]	ZINC000061447999	522602634	/nfs/dbraw/zinc/60/26/34/522602634.db2.gz	PXIJYDPDOUCOHS-JGVFFNPUSA-N	-1	0	258.274	-0.787	10	0		CBAERM
Cn1nnc(Br)c1C(=O)NCC(=O)[O-]	ZINC000307697647	352754314	/nfs/dbraw/zinc/75/43/14/352754314.db2.gz	GUBFGIKZLJTTSW-UHFFFAOYSA-N	-1	0	263.051	-0.608	10	0		CBAERM
C[C@H](CNS(=O)(=O)[C@H]1CCCOC1)C(=O)[O-]	ZINC000309306955	352755107	/nfs/dbraw/zinc/75/51/07/352755107.db2.gz	BBABABHTNGBRDQ-SFYZADRCSA-N	-1	0	251.304	-0.195	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N[C@H](C)CC(=O)[O-]	ZINC000262182747	137708834	/nfs/dbraw/zinc/70/88/34/137708834.db2.gz	XTMGJFCEYGVUAQ-SSDOTTSWSA-N	-1	0	266.319	-0.753	10	0		CBAERM
CN1CC[C@H](C(=O)N[C@]2(C(=O)[O-])CCSC2)CC1=O	ZINC000262266995	137712143	/nfs/dbraw/zinc/71/21/43/137712143.db2.gz	ZQHSSBPNNOPRFF-QPUJVOFHSA-N	-1	0	286.353	-0.069	10	0		CBAERM
COCCOCCOCCOCCS(=O)(=O)[O-]	ZINC000575408810	354935439	/nfs/dbraw/zinc/93/54/39/354935439.db2.gz	JOLNKYKZGYOWSY-UHFFFAOYSA-N	-1	0	272.319	-0.430	10	0		CBAERM
O=C([O-])[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000575627927	354937831	/nfs/dbraw/zinc/93/78/31/354937831.db2.gz	UDTQUOJQGJBORK-HKLXJQGRSA-N	-1	0	284.264	-0.905	10	0		CBAERM
CC(C)(C)OC(=O)[C@@H]1C[C@H]1C(=O)NCc1nnn[n-]1	ZINC000592763794	355170175	/nfs/dbraw/zinc/17/01/75/355170175.db2.gz	ZDBMRKCBAAFODH-RNFRBKRXSA-N	-1	0	267.289	-0.206	10	0		CBAERM
CC(=O)NCc1ccc(N2CCO[C@@H](C(=O)[O-])C2)nn1	ZINC000616576697	356101764	/nfs/dbraw/zinc/10/17/64/356101764.db2.gz	XCRKHBMDZRPGTM-SNVBAGLBSA-N	-1	0	280.284	-0.598	10	0		CBAERM
CCN1CC[C@H](NC(=O)N(C)CCC(=O)[O-])C1=O	ZINC000635520946	357170594	/nfs/dbraw/zinc/17/05/94/357170594.db2.gz	KSKKIPMQDNAXAD-QMMMGPOBSA-N	-1	0	257.290	-0.277	10	0		CBAERM
C[C@H](NC(N)=O)C(=O)N1CCC[C@H](C)[C@H]1C(=O)[O-]	ZINC000261561001	299259869	/nfs/dbraw/zinc/25/98/69/299259869.db2.gz	FPKGSRUPKLOCSB-FXQIFTODSA-N	-1	0	257.290	-0.245	10	0		CBAERM
CN1CC[C@@H](C(=O)NC2(C(=O)[O-])CCC2)CC1=O	ZINC000181876699	189309111	/nfs/dbraw/zinc/30/91/11/189309111.db2.gz	FGMQBUJYVLBYQN-MRVPVSSYSA-N	-1	0	254.286	-0.022	10	0		CBAERM
CC[C@H](NC(=O)CCn1nc2ccccn2c1=O)C(=O)[O-]	ZINC000236999819	189857619	/nfs/dbraw/zinc/85/76/19/189857619.db2.gz	YNOVEPSNAHFAPA-VIFPVBQESA-N	-1	0	292.295	-0.135	10	0		CBAERM
CCN(C)C(=O)CNC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C	ZINC000217786082	284279791	/nfs/dbraw/zinc/27/97/91/284279791.db2.gz	SFCXOHUFWWEKHG-DTWKUNHWSA-N	-1	0	256.302	-0.062	10	0		CBAERM
CC(C)(CCNC(=O)N1CCO[C@H](CO)C1)C(=O)[O-]	ZINC000336815390	213689861	/nfs/dbraw/zinc/68/98/61/213689861.db2.gz	ZNKSVBWMYBIWPZ-VIFPVBQESA-N	-1	0	274.317	-0.110	10	0		CBAERM
CCCC[C@@H](NC(=O)CN1CCC(=O)NC1=O)C(=O)[O-]	ZINC000208735036	372866063	/nfs/dbraw/zinc/86/60/63/372866063.db2.gz	NWDNHGBQPUZETN-MRVPVSSYSA-N	-1	0	285.300	-0.312	10	0		CBAERM
CCOC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[n-]c1=O	ZINC000584658797	374376393	/nfs/dbraw/zinc/37/63/93/374376393.db2.gz	QQBBTDFKOXSEIA-UHFFFAOYSA-N	-1	0	252.186	-0.699	10	0		CBAERM
CCOC(=O)Cc1csc2nc([O-])nc(=O)n12	ZINC000584658569	374376432	/nfs/dbraw/zinc/37/64/32/374376432.db2.gz	GSMLUZQONHQGSD-UHFFFAOYSA-N	-1	0	255.255	-0.038	10	0		CBAERM
CCn1c(=O)c(C(=O)[O-])nc2c(=O)[nH]c(=O)[nH]c21	ZINC000584658034	374376483	/nfs/dbraw/zinc/37/64/83/374376483.db2.gz	KLAAFUJCVDZIFR-UHFFFAOYSA-N	-1	0	252.186	-0.684	10	0		CBAERM
CN1C[C@H](NC(=O)c2cc(C(=O)[O-])co2)CC1=O	ZINC000261560647	190040624	/nfs/dbraw/zinc/04/06/24/190040624.db2.gz	FHXRGPMSISFLTJ-SSDOTTSWSA-N	-1	0	252.226	-0.062	10	0		CBAERM
CCC[C@H](NC(=O)c1cn(CC(=O)N(C)C)nn1)C(=O)[O-]	ZINC000262079273	190048083	/nfs/dbraw/zinc/04/80/83/190048083.db2.gz	AUVOXPIOSBUBCW-QMMMGPOBSA-N	-1	0	297.315	-0.651	10	0		CBAERM
O=C([O-])C1(NC(=O)Cn2cnnn2)CCSCC1	ZINC000262227502	190051072	/nfs/dbraw/zinc/05/10/72/190051072.db2.gz	UUIUAVZPZMPIAN-UHFFFAOYSA-N	-1	0	271.302	-0.860	10	0		CBAERM
CCC[C@@H](NC(=O)Cn1cnc2c1ncnc2N)C(=O)[O-]	ZINC000262300080	190051868	/nfs/dbraw/zinc/05/18/68/190051868.db2.gz	PYUYGAXLLJRVHS-SSDOTTSWSA-N	-1	0	292.299	-0.222	10	0		CBAERM
CCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](CF)C(=O)[O-]	ZINC000262892294	190064397	/nfs/dbraw/zinc/06/43/97/190064397.db2.gz	HZOMMFJURMVKOC-NKWVEPMBSA-N	-1	0	278.305	-0.163	10	0		CBAERM
O=C([O-])[C@H](CF)NC(=O)Cn1nnc(-c2ccccc2)n1	ZINC000263018037	190065686	/nfs/dbraw/zinc/06/56/86/190065686.db2.gz	SXMOQLDDUHXVIG-VIFPVBQESA-N	-1	0	293.258	-0.121	10	0		CBAERM
CCOCCS(=O)(=O)N1CCSC[C@@H]1C(=O)[O-]	ZINC000214852023	248164781	/nfs/dbraw/zinc/16/47/81/248164781.db2.gz	RNQGTIINZIHIJH-MRVPVSSYSA-N	-1	0	283.371	-0.145	10	0		CBAERM
CCN(CCC(=O)[O-])S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000038023617	284862249	/nfs/dbraw/zinc/86/22/49/284862249.db2.gz	OWTYHQCRVKQOLO-MRVPVSSYSA-N	-1	0	299.370	-0.700	10	0		CBAERM
O=C([O-])c1ccc(S(=O)(=O)N[C@@H]2CCCNC2=O)cc1	ZINC000050397487	207357133	/nfs/dbraw/zinc/35/71/33/207357133.db2.gz	ZNGWLSWIWKJEIJ-SNVBAGLBSA-N	-1	0	298.320	-0.058	10	0		CBAERM
C[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)[C@H]1C(=O)[O-]	ZINC000300274453	296378334	/nfs/dbraw/zinc/37/83/34/296378334.db2.gz	SUDPLJRXBCIHTI-NQMVMOMDSA-N	-1	0	254.286	-0.166	10	0		CBAERM
O=C([O-])c1ccccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000026475697	304270662	/nfs/dbraw/zinc/27/06/62/304270662.db2.gz	TZQXBPJFWCSNDR-CHWFTXMASA-N	-1	0	269.253	-0.764	10	0		CBAERM
C[C@@H](CCCO)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000094945015	533561619	/nfs/dbraw/zinc/56/16/19/533561619.db2.gz	MXRZMQOUJJRQLI-QMMMGPOBSA-N	-1	0	255.274	-0.774	10	0		CBAERM
C[C@@H]1CCN(C(=O)Cn2cnnn2)[C@H](C(=O)[O-])C1	ZINC000125554394	296509157	/nfs/dbraw/zinc/50/91/57/296509157.db2.gz	ZLEKSRLLFIYNJH-SFYZADRCSA-N	-1	0	253.262	-0.615	10	0		CBAERM
CC[C@H](C)NC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-]	ZINC000020421037	171186933	/nfs/dbraw/zinc/18/69/33/171186933.db2.gz	BCEWGCVDYYRDHQ-NKWVEPMBSA-N	-1	0	251.304	-0.211	10	0		CBAERM
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000230116073	296683793	/nfs/dbraw/zinc/68/37/93/296683793.db2.gz	IDVNJNXQWNTKJA-XFWSIPNHSA-N	-1	0	284.312	-0.269	10	0		CBAERM
CCS(=O)(=O)CC(=O)N1C[C@H](C(=O)[O-])[C@@H](C2CC2)C1	ZINC000262187742	286593284	/nfs/dbraw/zinc/59/32/84/286593284.db2.gz	RLIQEQDGPCMCQQ-ZJUUUORDSA-N	-1	0	289.353	-0.010	10	0		CBAERM
COCCCS(=O)(=O)N1CCSC[C@@H]1C(=O)[O-]	ZINC000214770109	292368602	/nfs/dbraw/zinc/36/86/02/292368602.db2.gz	JSUZXQDCDIILJR-MRVPVSSYSA-N	-1	0	283.371	-0.145	10	0		CBAERM
CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002516118	169798730	/nfs/dbraw/zinc/79/87/30/169798730.db2.gz	ADHNYKZHPOEULM-BQBZGAKWSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
CC(=O)N[C@H](CSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005160449	170072340	/nfs/dbraw/zinc/07/23/40/170072340.db2.gz	QWACVTVBTRSCRL-NKWVEPMBSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
CC(=O)[N-]S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000005259901	170081030	/nfs/dbraw/zinc/08/10/30/170081030.db2.gz	MOYKUQYGWDNEEM-UHFFFAOYSA-N	-1	0	292.338	-0.117	10	0		CBAERM
CC(=O)N[C@H](CSCC[C@@H](O)CO)C(=O)[O-]	ZINC000006761393	170241576	/nfs/dbraw/zinc/24/15/76/170241576.db2.gz	VGJNEDFZFZCLSX-HTQZYQBOSA-N	-1	0	251.304	-0.948	10	0	in-vitro	CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccc(=O)[nH]c1	ZINC000019471282	170804802	/nfs/dbraw/zinc/80/48/02/170804802.db2.gz	GATCMDNUVXOTJF-HTQZYQBOSA-N	-1	0	252.226	-0.965	10	0		CBAERM
Cc1ncsc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000019473016	170805935	/nfs/dbraw/zinc/80/59/35/170805935.db2.gz	PKZWOXUOWGPWFK-YFKPBYRVSA-N	-1	0	257.271	-0.490	10	0		CBAERM
CC(C)NC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020209315	171073185	/nfs/dbraw/zinc/07/31/85/171073185.db2.gz	QAKCQEWVVYIFBI-ZETCQYMHSA-N	-1	0	266.319	-0.418	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2cnn(C)c2)C1	ZINC000020215982	171079202	/nfs/dbraw/zinc/07/92/02/171079202.db2.gz	RUWZFFRGBZBNES-DTWKUNHWSA-N	-1	0	253.258	-0.266	10	0		CBAERM
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COC[C@](C)(NC(=O)N[C@@H]1CCO[C@H]1C)C(=O)[O-]	ZINC000392848295	544578710	/nfs/dbraw/zinc/57/87/10/544578710.db2.gz	DQCDWVYAGHDSAQ-RNSXUZJQSA-N	-1	0	260.290	-0.047	10	0		CBAERM
CCCCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000390380975	544577159	/nfs/dbraw/zinc/57/71/59/544577159.db2.gz	ZMBYLCLHJASXRC-HTQZYQBOSA-N	-1	0	253.320	-0.070	10	0		CBAERM
CN1CCO[C@@H](CNc2ncncc2C(=O)[O-])C1	ZINC000305934631	419615905	/nfs/dbraw/zinc/61/59/05/419615905.db2.gz	KFYCQWJLPBHLQA-QMMMGPOBSA-N	-1	0	252.274	-0.083	10	0		CBAERM
C[C@@H](CNC(=O)NCC(=O)NCC1CC1)C(=O)[O-]	ZINC000393251917	544579336	/nfs/dbraw/zinc/57/93/36/544579336.db2.gz	IFQIKYWCXPTXDC-ZETCQYMHSA-N	-1	0	257.290	-0.468	10	0		CBAERM
Cc1nc(S(=O)(=O)N2CC[C@@H]2C(=O)[O-])cn1C	ZINC000384646468	420200070	/nfs/dbraw/zinc/20/00/70/420200070.db2.gz	FLMUDVPLOLFKCR-SSDOTTSWSA-N	-1	0	259.287	-0.424	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](NC(=O)N2CCOC[C@H](O)C2)C1	ZINC000399901127	420221183	/nfs/dbraw/zinc/22/11/83/420221183.db2.gz	KMWXZDSQRFBDML-IVZWLZJFSA-N	-1	0	272.301	-0.358	10	0		CBAERM
O=C([O-])c1nc(CN2CCS(=O)(=O)CC2)ns1	ZINC000675054859	544923229	/nfs/dbraw/zinc/92/32/29/544923229.db2.gz	KMXOWUVRGSKLIJ-UHFFFAOYSA-N	-1	0	277.327	-0.533	10	0		CBAERM
CC(=O)N1CCN(Cc2cn(C)nc2C(=O)[O-])CC1	ZINC000675080884	544924794	/nfs/dbraw/zinc/92/47/94/544924794.db2.gz	XHVWXOFAYUWWAT-UHFFFAOYSA-N	-1	0	266.301	-0.218	10	0		CBAERM
CS(=O)(=O)c1cnn(C[C@H]2CC[C@H](C(=O)[O-])O2)c1	ZINC000725250768	545083082	/nfs/dbraw/zinc/08/30/82/545083082.db2.gz	LPLDMWXPGAYDBX-VXNVDRBHSA-N	-1	0	274.298	-0.081	10	0		CBAERM
C[C@H](C(=O)[O-])[C@H](C)C(=O)N1CC(NC2COC2)C1	ZINC000725262810	545083635	/nfs/dbraw/zinc/08/36/35/545083635.db2.gz	UEOHOUUSSMWJTL-YUMQZZPRSA-N	-1	0	256.302	-0.458	10	0		CBAERM
O=C([O-])c1cc(S(=O)(=O)C2COC2)c[nH]c1=O	ZINC000725268420	545083703	/nfs/dbraw/zinc/08/37/03/545083703.db2.gz	QGYDAKKSFANHNM-UHFFFAOYSA-N	-1	0	259.239	-0.342	10	0		CBAERM
C[C@H](CC(=O)[O-])CC(=O)N1CC(NC2COC2)C1	ZINC000725262833	545083779	/nfs/dbraw/zinc/08/37/79/545083779.db2.gz	XNGYYMBKHAODAZ-QMMMGPOBSA-N	-1	0	256.302	-0.314	10	0		CBAERM
CC(=O)NCC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262313527	278094060	/nfs/dbraw/zinc/09/40/60/278094060.db2.gz	QQGPXTXUNIDPFW-RNFRBKRXSA-N	-1	0	282.218	-0.156	10	0		CBAERM
CO[C@H](CNC(=O)[C@H](C)NC(=O)C(C)(C)C)C(=O)[O-]	ZINC000227262180	294451014	/nfs/dbraw/zinc/45/10/14/294451014.db2.gz	RKAVUNAARKEARA-JGVFFNPUSA-N	-1	0	274.317	-0.247	10	0		CBAERM
NC(=O)CO[N-]C(=O)[C@H]1CC(c2ccccc2)=NO1	ZINC000124182755	303252292	/nfs/dbraw/zinc/25/22/92/303252292.db2.gz	GEKQMLWFSVFZOZ-SNVBAGLBSA-N	-1	0	263.253	-0.287	10	0		CBAERM
C[C@@H]1NC(=O)CC[C@@H]1NC(=O)NCCCC(=O)[O-]	ZINC000392894880	329062269	/nfs/dbraw/zinc/06/22/69/329062269.db2.gz	CBSILGRYKNOUBA-YUMQZZPRSA-N	-1	0	257.290	-0.183	10	0		CBAERM
COC[C@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])C1CC1	ZINC000397263533	329346321	/nfs/dbraw/zinc/34/63/21/329346321.db2.gz	IGMZOEWGOMPHLG-QMMMGPOBSA-N	-1	0	289.313	-0.189	10	0		CBAERM
CCC[C@H](NC(=O)[C@@H]1CCCS1(=O)=O)C(=O)[O-]	ZINC000575816874	335118699	/nfs/dbraw/zinc/11/86/99/335118699.db2.gz	XXAYUPHTKPTMLV-YUMQZZPRSA-N	-1	0	263.315	-0.067	10	0		CBAERM
CN(CCn1cccn1)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000575920070	335130866	/nfs/dbraw/zinc/13/08/66/335130866.db2.gz	JJELTEBHBLCDBZ-UHFFFAOYSA-N	-1	0	299.312	-0.375	10	0		CBAERM
COC[C@@H](C)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000103663198	582112956	/nfs/dbraw/zinc/11/29/56/582112956.db2.gz	OEXHGBSCQWHDSX-MRVPVSSYSA-N	-1	0	250.320	-0.274	10	0		CBAERM
CCC(CC)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000393782773	582131621	/nfs/dbraw/zinc/13/16/21/582131621.db2.gz	UMODDOCJEUGGNY-HTRCEHHLSA-N	-1	0	253.320	-0.072	10	0		CBAERM
CCOC(=O)[C@@H](C)NC(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000049375853	521015516	/nfs/dbraw/zinc/01/55/16/521015516.db2.gz	UUNWUBSACIFCPD-RQJHMYQMSA-N	-1	0	262.262	-0.927	10	0		CBAERM
Cc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000504064988	534200311	/nfs/dbraw/zinc/20/03/11/534200311.db2.gz	JPAUCQAJHLSMQW-BZNQNGANSA-N	-1	0	284.264	-0.734	10	0		CBAERM
NC(=O)[C@@H]1CCCCN1C(=O)NCCCC(=O)[O-]	ZINC000042407046	518197046	/nfs/dbraw/zinc/19/70/46/518197046.db2.gz	OGNFLLSIXNSNST-QMMMGPOBSA-N	-1	0	257.290	-0.099	10	0		CBAERM
CC(=O)N1CCN(C(=O)N[C@H](C(=O)[O-])C2CC2)CC1	ZINC000054524446	519574902	/nfs/dbraw/zinc/57/49/02/519574902.db2.gz	PNBAEYKHWONMLL-JTQLQIEISA-N	-1	0	269.301	-0.277	10	0		CBAERM
CC(C)OCCN(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000049260754	519765229	/nfs/dbraw/zinc/76/52/29/519765229.db2.gz	AJXDCCAZRVLSRQ-JTQLQIEISA-N	-1	0	279.358	-0.015	10	0		CBAERM
CCN(C(=O)CS(=O)(=O)[C@H](C)C(=O)[O-])C1CC1	ZINC000049302837	519919889	/nfs/dbraw/zinc/91/98/89/519919889.db2.gz	YRWGBYCZECVWCR-SSDOTTSWSA-N	-1	0	263.315	-0.115	10	0		CBAERM
CCCCNC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000049280522	520627148	/nfs/dbraw/zinc/62/71/48/520627148.db2.gz	JIKFJKLVRNMTPT-ZETCQYMHSA-N	-1	0	251.304	-0.209	10	0		CBAERM
CCOC(=O)CN(C)C(=O)N[C@H](CCO)C(=O)[O-]	ZINC000049607882	520739868	/nfs/dbraw/zinc/73/98/68/520739868.db2.gz	SELYPWBBSFTJIS-SSDOTTSWSA-N	-1	0	262.262	-0.974	10	0		CBAERM
CCN(CCCNC(=O)CC(=O)[O-])S(C)(=O)=O	ZINC000050917635	521014412	/nfs/dbraw/zinc/01/44/12/521014412.db2.gz	SKGKAYQBNOIDKZ-UHFFFAOYSA-N	-1	0	266.319	-0.751	10	0		CBAERM
CCn1ccnc(N2C[C@@H](OC)C[C@@H]2C(=O)[O-])c1=O	ZINC000061753428	523506642	/nfs/dbraw/zinc/50/66/42/523506642.db2.gz	LSQRMFGHLXZLSG-DTWKUNHWSA-N	-1	0	267.285	-0.059	10	0		CBAERM
COC(=O)[C@@H](C)S(=O)(=O)N[C@H](C(=O)[O-])C1CC1	ZINC000054505551	523552011	/nfs/dbraw/zinc/55/20/11/523552011.db2.gz	VANZORRCLSHIBS-VDTYLAMSSA-N	-1	0	265.287	-0.670	10	0		CBAERM
COCCN(CC(=O)[O-])CC(=O)N[C@@H](C)COC	ZINC000049607702	523664376	/nfs/dbraw/zinc/66/43/76/523664376.db2.gz	TWRNQBHHEPFUQO-VIFPVBQESA-N	-1	0	262.306	-0.830	10	0		CBAERM
CN(c1nccnc1C(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000054534287	523669973	/nfs/dbraw/zinc/66/99/73/523669973.db2.gz	OLVKVLDPGMKJKX-ZETCQYMHSA-N	-1	0	271.298	-0.202	10	0		CBAERM
CCc1cc2nn(CC(=O)[O-])c(=O)n2c(N(C)C)n1	ZINC000057346221	523851566	/nfs/dbraw/zinc/85/15/66/523851566.db2.gz	XZZVVRXQPDHFAL-UHFFFAOYSA-N	-1	0	265.273	-0.396	10	0		CBAERM
COC(=O)[C@H](C)NC(=O)N1CSC[C@@H]1C(=O)[O-]	ZINC000049363937	523881964	/nfs/dbraw/zinc/88/19/64/523881964.db2.gz	UGIVRNNLBBEAHT-NTSWFWBYSA-N	-1	0	262.287	-0.283	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)NC[C@@H]2CCOC2)C1	ZINC000061147850	524017353	/nfs/dbraw/zinc/01/73/53/524017353.db2.gz	RBRWLRKURBHBNW-LPEHRKFASA-N	-1	0	272.301	-0.094	10	0		CBAERM
C[C@H](Cn1ccnc1)NC(=O)N[C@H](CO)C(=O)[O-]	ZINC000049239055	524787428	/nfs/dbraw/zinc/78/74/28/524787428.db2.gz	XNELQKYFFFPVGQ-HTQZYQBOSA-N	-1	0	256.262	-0.984	10	0		CBAERM
C[C@@H]1C[C@H]1NC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000052296937	525493444	/nfs/dbraw/zinc/49/34/44/525493444.db2.gz	RHLPKDFUTCRYPM-GJMOJQLCSA-N	-1	0	278.330	-0.418	10	0		CBAERM
C[C@H](C(=O)[O-])N(C)C(=O)N1CCN(S(C)(=O)=O)CC1	ZINC000062084584	526178791	/nfs/dbraw/zinc/17/87/91/526178791.db2.gz	KQJKAZIKKCHKPY-MRVPVSSYSA-N	-1	0	293.345	-0.912	10	0		CBAERM
O=C([O-])[C@H](CCO)NC(=O)N[C@@H]1CCCC[C@H]1O	ZINC000052012251	526301234	/nfs/dbraw/zinc/30/12/34/526301234.db2.gz	KGHJINQJOXNRSZ-HRDYMLBCSA-N	-1	0	260.290	-0.575	10	0		CBAERM
O=C([O-])[C@H](NC(=O)NC1CCS(=O)(=O)CC1)C1CC1	ZINC000054524810	526310040	/nfs/dbraw/zinc/31/00/40/526310040.db2.gz	JFPNSODOKLBTPL-SECBINFHSA-N	-1	0	290.341	-0.274	10	0		CBAERM
Cc1csc(CNC(=O)N[C@H](CO)C(=O)[O-])n1	ZINC000049540129	526351907	/nfs/dbraw/zinc/35/19/07/526351907.db2.gz	SJUQNGZJPGCTKN-ZCFIWIBFSA-N	-1	0	259.287	-0.304	10	0		CBAERM
O=C([O-])c1nnn(C[C@@H](O)CO)c1-c1ccccc1	ZINC000062305765	526411479	/nfs/dbraw/zinc/41/14/79/526411479.db2.gz	QKXVJEJYFPXMFU-SECBINFHSA-N	-1	0	263.253	-0.004	10	0		CBAERM
Cc1oc(C(=O)[O-])cc1S(=O)(=O)NCC(=O)N(C)C	ZINC000055311452	526762242	/nfs/dbraw/zinc/76/22/42/526762242.db2.gz	DEJNLTGSKVJYNO-UHFFFAOYSA-N	-1	0	290.297	-0.347	10	0		CBAERM
Cc1nc(CNC(=O)N[C@H](CO)C(=O)[O-])cs1	ZINC000049539999	526882199	/nfs/dbraw/zinc/88/21/99/526882199.db2.gz	ZHWLJJOJNAPXOG-SSDOTTSWSA-N	-1	0	259.287	-0.304	10	0		CBAERM
NS(=O)(=O)c1ccc(CNC(=O)CC(=O)[O-])cc1	ZINC000050914015	527311504	/nfs/dbraw/zinc/31/15/04/527311504.db2.gz	CQBCWLNTKCLAQC-UHFFFAOYSA-N	-1	0	272.282	-0.575	10	0		CBAERM
O=C([O-])CCC1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	ZINC000050926558	527575557	/nfs/dbraw/zinc/57/55/57/527575557.db2.gz	POBIEHZSWUCOIC-GHMZBOCLSA-N	-1	0	291.369	-0.279	10	0		CBAERM
O=C([O-])CN(Cc1ncccn1)[C@@H]1CCS(=O)(=O)C1	ZINC000054461251	527607761	/nfs/dbraw/zinc/60/77/61/527607761.db2.gz	FPHZDOJKXNFYTE-SECBINFHSA-N	-1	0	285.325	-0.450	10	0		CBAERM
CC(C)N1C(=O)C[C@H](NC(=O)[C@H]2CC[C@@H]2C(=O)[O-])C1=O	ZINC000262241219	535134859	/nfs/dbraw/zinc/13/48/59/535134859.db2.gz	WEHKPDHXACNZCE-CIUDSAMLSA-N	-1	0	282.296	-0.251	10	0		CBAERM
CCO[C@@H]1C[C@H]1C(=O)NCc1cn(CC(=O)[O-])nn1	ZINC000262765179	535531325	/nfs/dbraw/zinc/53/13/25/535531325.db2.gz	GGMCXLOIFSUZAS-RKDXNWHRSA-N	-1	0	268.273	-0.596	10	0		CBAERM
CO[C@H](CNC(=O)CCCC(=O)N(C)C)C(=O)[O-]	ZINC000262892363	536590001	/nfs/dbraw/zinc/59/00/01/536590001.db2.gz	NYMMAKIECSBOKO-MRVPVSSYSA-N	-1	0	260.290	-0.539	10	0		CBAERM
CO[C@H]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C1	ZINC000234838710	567865123	/nfs/dbraw/zinc/86/51/23/567865123.db2.gz	QFUOSZFWXWSCRB-ZETCQYMHSA-N	-1	0	254.246	-0.776	10	0		CBAERM
[NH3+][C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000032839145	571744853	/nfs/dbraw/zinc/74/48/53/571744853.db2.gz	KDGAYJIGGCDHPH-ZJUUUORDSA-N	-1	0	280.280	-0.400	10	0	endogenous,in-man	CBAERM
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000050026786	571764814	/nfs/dbraw/zinc/76/48/14/571764814.db2.gz	XMBSYZWANAQXEV-WDEREUQCSA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
CSCC[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050027234	571766845	/nfs/dbraw/zinc/76/68/45/571766845.db2.gz	SXGAGTVDWKQYCX-RNFRBKRXSA-N	-1	0	278.330	-0.499	10	0	endogenous,in-man	CBAERM
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027698	571768968	/nfs/dbraw/zinc/76/89/68/571768968.db2.gz	QTZXSYBVOSXBEJ-RITPCOANSA-N	-1	0	264.303	-0.889	10	0	endogenous,in-man	CBAERM
CCC[C@H](NC(=O)CCS(C)(=O)=O)C(=O)[O-]	ZINC000036836203	582112255	/nfs/dbraw/zinc/11/22/55/582112255.db2.gz	ICPAXYNOJZAINP-ZETCQYMHSA-N	-1	0	251.304	-0.209	10	0		CBAERM
O=C([O-])c1ccc2c(c1)CN(C(=O)Cn1cnnn1)CC2	ZINC000211902884	582127489	/nfs/dbraw/zinc/12/74/89/582127489.db2.gz	HRHQDEQVCUXOSE-UHFFFAOYSA-N	-1	0	287.279	-0.044	10	0		CBAERM
CC(C)CN(CC(N)=O)C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000222582361	582128725	/nfs/dbraw/zinc/12/87/25/582128725.db2.gz	LCZXIHFNTDEMSK-DTWKUNHWSA-N	-1	0	272.301	-0.412	10	0		CBAERM
N[C@]1(c2noc(CCC(=O)[O-])n2)CCS(=O)(=O)C1	ZINC000757184806	582305276	/nfs/dbraw/zinc/30/52/76/582305276.db2.gz	ZUFLJOMNHKOAGS-SECBINFHSA-N	-1	0	275.286	-0.941	10	0		CBAERM
O=C([O-])c1ccc(CCNC(=O)Cn2cnnn2)cc1	ZINC000036908846	656002067	/nfs/dbraw/zinc/00/20/67/656002067.db2.gz	VSDBHGWKFMNMSB-UHFFFAOYSA-N	-1	0	275.268	-0.270	10	0		CBAERM
COCC[C@@H](NC(=O)c1nc2nccc(C)n2n1)C(=O)[O-]	ZINC000052784773	656025173	/nfs/dbraw/zinc/02/51/73/656025173.db2.gz	ZBGYZOAYFLHVHU-MRVPVSSYSA-N	-1	0	293.283	-0.348	10	0		CBAERM
O=C(N1CCOCC1)N1CCC(c2nnn[n-]2)CC1	ZINC000095126817	656063083	/nfs/dbraw/zinc/06/30/83/656063083.db2.gz	LMVJUYAXVZEJAE-UHFFFAOYSA-N	-1	0	266.305	-0.169	10	0		CBAERM
COCC[C@H](NC(=O)N[C@@H]1CCO[C@H]1C)C(=O)[O-]	ZINC000156566171	656075496	/nfs/dbraw/zinc/07/54/96/656075496.db2.gz	SEVXVRGOZTUBBH-YIZRAAEISA-N	-1	0	260.290	-0.047	10	0		CBAERM
O=C([N-]S(=O)(=O)c1cccs1)[C@H]1CNC(=O)C1	ZINC000171479575	656082871	/nfs/dbraw/zinc/08/28/71/656082871.db2.gz	CADWHBBYHSTDIV-ZCFIWIBFSA-N	-1	0	274.323	-0.311	10	0		CBAERM
Cc1ccn(C)c1C(=O)[N-]S(=O)(=O)N1CCOCC1	ZINC000190771777	656099043	/nfs/dbraw/zinc/09/90/43/656099043.db2.gz	IIGDWXYNUZLMKH-UHFFFAOYSA-N	-1	0	287.341	-0.360	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCn2cccn2)O1	ZINC000222629225	656105255	/nfs/dbraw/zinc/10/52/55/656105255.db2.gz	BGEKPZVPRLBVMT-BDAKNGLRSA-N	-1	0	253.258	-0.369	10	0		CBAERM
CO[C@@H](CNC(=O)[C@@H](O)c1ccccc1)C(=O)[O-]	ZINC000227273471	656108280	/nfs/dbraw/zinc/10/82/80/656108280.db2.gz	SUCASDIBQQVPIM-UWVGGRQHSA-N	-1	0	253.254	-0.064	10	0		CBAERM
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CCC[C@@H](NC(=O)CN(C)C(=O)COC)C(=O)[O-]	ZINC000263443609	656134895	/nfs/dbraw/zinc/13/48/95/656134895.db2.gz	QGBFVINRNKPNAI-MRVPVSSYSA-N	-1	0	260.290	-0.539	10	0		CBAERM
CCC[C@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)C(=O)[O-]	ZINC000262140551	656129363	/nfs/dbraw/zinc/12/93/63/656129363.db2.gz	LXUYWUVCXHDKQA-ZETCQYMHSA-N	-1	0	285.300	-0.314	10	0		CBAERM
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CCC[C@@H](NC(=O)CCS(=O)(=O)N(C)C)C(=O)[O-]	ZINC000263422259	656134973	/nfs/dbraw/zinc/13/49/73/656134973.db2.gz	LLDRDMYKRKYTIU-MRVPVSSYSA-N	-1	0	280.346	-0.363	10	0		CBAERM
CC(=O)N1CCC[C@H]1C(=O)NC1CC(C(=O)[O-])C1	ZINC000707975994	656190695	/nfs/dbraw/zinc/19/06/95/656190695.db2.gz	ULNHYIDMRHLNQL-RTBKNWGFSA-N	-1	0	254.286	-0.023	10	0		CBAERM
CC[C@H](NC(C)=O)C(=O)N1CCC[C@]1(COC)C(=O)[O-]	ZINC000707981960	656190804	/nfs/dbraw/zinc/19/08/04/656190804.db2.gz	FGQPPVLUBYDHDL-GWCFXTLKSA-N	-1	0	286.328	-0.007	10	0		CBAERM
COCC1CC(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])C1	ZINC000713930581	656213977	/nfs/dbraw/zinc/21/39/77/656213977.db2.gz	LEADHCKKMOKZRG-YDYPAMBWSA-N	-1	0	272.301	-0.359	10	0		CBAERM
CN1CCN(S(=O)(=O)[C@@H]2CCC[C@@H]2C(=O)[O-])CC1	ZINC000234336819	804060322	/nfs/dbraw/zinc/06/03/22/804060322.db2.gz	FVEHQPRFUFOTGP-VHSXEESVSA-N	-1	0	276.358	-0.183	10	0		CBAERM
CC(C)(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1ccc(N)cc1	ZINC000082698672	178199407	/nfs/dbraw/zinc/19/94/07/178199407.db2.gz	ICZUUBRFJRIVBT-JTQLQIEISA-N	-1	0	293.323	-0.009	10	0		CBAERM
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CCC[C@H](NC(=O)N1CCNC(=O)[C@H]1C)C(=O)[O-]	ZINC000104142456	185909797	/nfs/dbraw/zinc/90/97/97/185909797.db2.gz	XFPNKOWCDZZVIZ-SFYZADRCSA-N	-1	0	257.290	-0.230	10	0		CBAERM
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COC[C@H]1CCN(C(=O)N[C@@H](CC(=O)OC)C(=O)[O-])C1	ZINC000081107297	351702607	/nfs/dbraw/zinc/70/26/07/351702607.db2.gz	ZWMWHKJCICLWEY-IUCAKERBSA-N	-1	0	288.300	-0.319	10	0		CBAERM
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Cn1nnc([N-]S(=O)(=O)c2ccccc2N)n1	ZINC000127029106	351862782	/nfs/dbraw/zinc/86/27/82/351862782.db2.gz	YFUAKJPRWPEEFJ-UHFFFAOYSA-N	-1	0	254.275	-0.407	10	0		CBAERM
CCOC(=O)CCS(=O)(=O)NC[C@H](C)CC(=O)[O-]	ZINC000147290880	351928273	/nfs/dbraw/zinc/92/82/73/351928273.db2.gz	RTDQXWMEYNYVQL-MRVPVSSYSA-N	-1	0	281.330	-0.030	10	0		CBAERM
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Nc1cc(CN2Cc3n[nH]c(=O)n3C[C@@H]2C(=O)[O-])ccn1	ZINC000263050030	352437874	/nfs/dbraw/zinc/43/78/74/352437874.db2.gz	KNUMFIWRYYMRLV-MRVPVSSYSA-N	-1	0	290.283	-0.982	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)N(C)[C@H](C)C(=O)[O-]	ZINC000262139925	352408177	/nfs/dbraw/zinc/40/81/77/352408177.db2.gz	LVUGWZUCKIIBTM-SSDOTTSWSA-N	-1	0	266.319	-0.801	10	0		CBAERM
CN(C(=O)Cn1cnnn1)[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000263379526	352443622	/nfs/dbraw/zinc/44/36/22/352443622.db2.gz	BGDGTJNNGYUUIJ-LLVKDONJSA-N	-1	0	289.295	-0.173	10	0		CBAERM
CCOc1ccnc(N2CCN(C(=O)C(=O)[O-])CC2)n1	ZINC000274066089	352530912	/nfs/dbraw/zinc/53/09/12/352530912.db2.gz	BCKQEPNGTFTLIQ-UHFFFAOYSA-N	-1	0	280.284	-0.392	10	0		CBAERM
Cc1ncc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc1C#N	ZINC000312488598	352774735	/nfs/dbraw/zinc/77/47/35/352774735.db2.gz	BYULVPWBODGRME-OIBJUYFYSA-N	-1	0	299.308	-0.626	10	0		CBAERM
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C[C@@H]1[C@@]2(CCS1(=O)=O)N[C@@H](C(=O)[O-])CS2	ZINC000306539858	352753342	/nfs/dbraw/zinc/75/33/42/352753342.db2.gz	OCECSZGFZHLZDM-JKMUOGBPSA-N	-1	0	251.329	-0.321	10	0		CBAERM
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C[C@H]1[C@@]2(CCS1(=O)=O)N[C@@H](C(=O)[O-])CS2	ZINC000307691008	352753878	/nfs/dbraw/zinc/75/38/78/352753878.db2.gz	OCECSZGFZHLZDM-BBVRLYRLSA-N	-1	0	251.329	-0.321	10	0		CBAERM
CC(C)(CCNC(=O)N1CCO[C@@H](CO)C1)C(=O)[O-]	ZINC000336815389	353059271	/nfs/dbraw/zinc/05/92/71/353059271.db2.gz	ZNKSVBWMYBIWPZ-SECBINFHSA-N	-1	0	274.317	-0.110	10	0		CBAERM
C[C@@H](CC(=O)[O-])NS(=O)(=O)[C@H]1CCCOC1	ZINC000336743600	353050541	/nfs/dbraw/zinc/05/05/41/353050541.db2.gz	PGSUKVUXJKWMTF-YUMQZZPRSA-N	-1	0	251.304	-0.052	10	0		CBAERM
C[C@H](C(=O)[O-])N(C)S(=O)(=O)c1cccc(C(N)=O)c1	ZINC000261662055	137695956	/nfs/dbraw/zinc/69/59/56/137695956.db2.gz	JFOMDCDKYLKUKG-SSDOTTSWSA-N	-1	0	286.309	-0.121	10	0		CBAERM
CCNC(=O)CCCC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-]	ZINC000262149049	137708523	/nfs/dbraw/zinc/70/85/23/137708523.db2.gz	NEZIQTFFXGQQQM-UWVGGRQHSA-N	-1	0	286.328	-0.007	10	0		CBAERM
CC[C@H](C)[C@@H](NC(=O)CN(C)S(=O)(=O)CC)C(=O)[O-]	ZINC000262052933	137706187	/nfs/dbraw/zinc/70/61/87/137706187.db2.gz	AMZDMOXEZNLNMS-WCBMZHEXSA-N	-1	0	294.373	-0.117	10	0		CBAERM
C[C@H](CS(C)(=O)=O)N(C)C(=O)[C@H]1CC[C@@H]1C(=O)[O-]	ZINC000262042623	137706205	/nfs/dbraw/zinc/70/62/05/137706205.db2.gz	HSWCRUFEUZWCHC-VGMNWLOBSA-N	-1	0	277.342	-0.011	10	0		CBAERM
CCS(=O)(=O)N(C)CC(=O)NC[C@H](C)CC(=O)[O-]	ZINC000262205394	137710051	/nfs/dbraw/zinc/71/00/51/137710051.db2.gz	VXYWRINXJGULON-MRVPVSSYSA-N	-1	0	280.346	-0.505	10	0		CBAERM
CN(C)C(=O)COC1CN(C(=O)c2ccc(C(=O)[O-])o2)C1	ZINC000262195315	137710202	/nfs/dbraw/zinc/71/02/02/137710202.db2.gz	NYRIAWFDDMNCHK-UHFFFAOYSA-N	-1	0	296.279	-0.093	10	0		CBAERM
COC[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)CCO1	ZINC000262249055	137712091	/nfs/dbraw/zinc/71/20/91/137712091.db2.gz	BLZJXVNJQDKJCP-LPEHRKFASA-N	-1	0	273.285	-0.508	10	0		CBAERM
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C[C@@H]1NC(=O)CC[C@@H]1NC(=O)N1CC(C(=O)[O-])C1	ZINC000392922832	353792334	/nfs/dbraw/zinc/79/23/34/353792334.db2.gz	BDEDOOIEGQWLSU-XPUUQOCRSA-N	-1	0	255.274	-0.621	10	0		CBAERM
CCOCCO[C@H](C)C(=O)NC[C@@H](OC)C(=O)[O-]	ZINC000262868403	137725469	/nfs/dbraw/zinc/72/54/69/137725469.db2.gz	IPDYUQJCURQGDH-RKDXNWHRSA-N	-1	0	263.290	-0.356	10	0		CBAERM
CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]2CC[C@@H]2C(=O)[O-])C1	ZINC000262630973	137722703	/nfs/dbraw/zinc/72/27/03/137722703.db2.gz	FSEYOXRVSPJZBS-VGMNWLOBSA-N	-1	0	290.341	-0.753	10	0		CBAERM
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CCNC(=O)NC(=O)CN1CCC[C@]1(COC)C(=O)[O-]	ZINC000591655759	355105904	/nfs/dbraw/zinc/10/59/04/355105904.db2.gz	ZIUAFTBLJXDAPP-LBPRGKRZSA-N	-1	0	287.316	-0.602	10	0		CBAERM
O=S(=O)(c1ccccc1)N1CCN[C@@H](c2nnn[n-]2)C1	ZINC000616655154	356106857	/nfs/dbraw/zinc/10/68/57/356106857.db2.gz	VULLRDHLLQOARB-SNVBAGLBSA-N	-1	0	294.340	-0.465	10	0		CBAERM
NS(=O)(=O)N1CCc2ccccc2[C@@H]1c1nnn[n-]1	ZINC000616680694	356108820	/nfs/dbraw/zinc/10/88/20/356108820.db2.gz	OVDXWJNCMVFGEN-SECBINFHSA-N	-1	0	280.313	-0.649	10	0		CBAERM
C[C@@H](CN(C)C(=O)N[C@H]1CCCN(C)C1=O)C(=O)[O-]	ZINC000626776115	356548898	/nfs/dbraw/zinc/54/88/98/356548898.db2.gz	HLRKTXQBAHUXFT-IUCAKERBSA-N	-1	0	271.317	-0.031	10	0		CBAERM
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CN1CCC[C@@H](NC(=O)[C@@H]2CC[C@@H]2C(=O)[O-])C1=O	ZINC000634824586	357138387	/nfs/dbraw/zinc/13/83/87/357138387.db2.gz	XSKPORIJQVFSRF-HRDYMLBCSA-N	-1	0	254.286	-0.166	10	0		CBAERM
C[C@H](NC(N)=O)C(=O)N1CCC[C@@H](C)[C@H]1C(=O)[O-]	ZINC000261561000	299259522	/nfs/dbraw/zinc/25/95/22/299259522.db2.gz	FPKGSRUPKLOCSB-CSMHCCOUSA-N	-1	0	257.290	-0.245	10	0		CBAERM
CO[C@H](CNC(=O)c1ccc(C(N)=O)cc1)C(=O)[O-]	ZINC000227262160	189781749	/nfs/dbraw/zinc/78/17/49/189781749.db2.gz	AIHBAYWRMANGAM-SECBINFHSA-N	-1	0	266.253	-0.385	10	0		CBAERM
C[C@@H]1CN(C(=O)c2cnc([O-])n(C)c2=O)C[C@@H](C)O1	ZINC000434865618	373677974	/nfs/dbraw/zinc/67/79/74/373677974.db2.gz	RRYHJAYPPRGEOK-HTQZYQBOSA-N	-1	0	267.285	-0.265	10	0		CBAERM
CCN(C)C(=O)N1Cc2nncn2C[C@@H]1C(=O)[O-]	ZINC000643972583	374463843	/nfs/dbraw/zinc/46/38/43/374463843.db2.gz	VAYAVQNJMMRFMY-SSDOTTSWSA-N	-1	0	253.262	-0.381	10	0		CBAERM
O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCC[C@@H]1CCCO1	ZINC000645947654	374717348	/nfs/dbraw/zinc/71/73/48/374717348.db2.gz	KMFRXQUGBCYXAV-UWVGGRQHSA-N	-1	0	292.357	-0.061	10	0		CBAERM
CC(=O)N(C)CC(=O)N1C[C@@H](C)O[C@H](C(=O)[O-])C1	ZINC000262184398	190049947	/nfs/dbraw/zinc/04/99/47/190049947.db2.gz	GYVRITWLIKUXJY-APPZFPTMSA-N	-1	0	258.274	-0.835	10	0		CBAERM
O=C([O-])[C@H]1CCCN1C(=O)CNC(=O)c1ccccn1	ZINC000262173248	190050369	/nfs/dbraw/zinc/05/03/69/190050369.db2.gz	VPCLNXJYIRISIK-SNVBAGLBSA-N	-1	0	277.280	-0.113	10	0		CBAERM
CCN(CCOC)C(=O)NC(=O)COCC(=O)[O-]	ZINC000042495994	184556168	/nfs/dbraw/zinc/55/61/68/184556168.db2.gz	APYNVTMGWKLYJQ-UHFFFAOYSA-N	-1	0	262.262	-0.708	10	0		CBAERM
O=C([O-])c1ccccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000034924543	304270645	/nfs/dbraw/zinc/27/06/45/304270645.db2.gz	TZQXBPJFWCSNDR-GWOFURMSSA-N	-1	0	269.253	-0.764	10	0		CBAERM
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1	ZINC000262809277	285608704	/nfs/dbraw/zinc/60/87/04/285608704.db2.gz	OXXIDNLNGFJYFO-HLTSFMKQSA-N	-1	0	290.341	-0.753	10	0		CBAERM
[NH3+][C@@H](Cc1ccc(O)c(OS(=O)(=O)[O-])c1)C(=O)[O-]	ZINC000006091878	170174903	/nfs/dbraw/zinc/17/49/03/170174903.db2.gz	SWJDFMNJUOJVPA-LURJTMIESA-N	-1	0	277.254	-0.472	10	0	endogenous,world	CBAERM
O=C([O-])COCC(=O)Nc1ccccc1-n1cnnn1	ZINC000006592248	170217503	/nfs/dbraw/zinc/21/75/03/170217503.db2.gz	IOMWXGAOFONUIB-UHFFFAOYSA-N	-1	0	277.240	-0.298	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)[O-]	ZINC000019273338	170768224	/nfs/dbraw/zinc/76/82/24/170768224.db2.gz	GNMXHGBTVFGJNF-XCBNKYQSSA-N	-1	0	294.263	-0.729	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)CCOc1ccccc1)C(=O)[O-]	ZINC000019283013	170772543	/nfs/dbraw/zinc/77/25/43/170772543.db2.gz	IIJDRJXCFVFFBZ-SNVBAGLBSA-N	-1	0	280.280	-0.100	10	0		CBAERM
O=C([O-])[C@@H](CO)NC(=O)[C@H]1COc2ccccc2O1	ZINC000019388938	170780083	/nfs/dbraw/zinc/78/00/83/170780083.db2.gz	CIJITQWRLJLZPI-GMSGAONNSA-N	-1	0	267.237	-0.612	10	0		CBAERM
Cc1cccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])n1	ZINC000019396421	170783174	/nfs/dbraw/zinc/78/31/74/170783174.db2.gz	ACXBUSFVYQPHCJ-VIFPVBQESA-N	-1	0	265.269	-0.161	10	0		CBAERM
COc1ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)c(O)c1	ZINC000019425836	170794847	/nfs/dbraw/zinc/79/48/47/170794847.db2.gz	HYXWZSQRCYKPPG-QUBYGPBYSA-N	-1	0	269.253	-0.035	10	0		CBAERM
NC(=O)CC[C@H](NS(=O)(=O)c1cccnc1)C(=O)[O-]	ZINC000019474165	170806461	/nfs/dbraw/zinc/80/64/61/170806461.db2.gz	ZFMFQPHQUKWCFM-QMMMGPOBSA-N	-1	0	287.297	-0.921	10	0		CBAERM
CCN1CCN(S(=O)(=O)CCC(=O)[O-])CC1	ZINC000020184789	171047935	/nfs/dbraw/zinc/04/79/35/171047935.db2.gz	CHTAQVKNDVOBBU-UHFFFAOYSA-N	-1	0	250.320	-0.572	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)[O-]	ZINC000020215076	171077425	/nfs/dbraw/zinc/07/74/25/171077425.db2.gz	XNOMHEMBGBSRLR-LURJTMIESA-N	-1	0	259.649	-0.274	10	0		CBAERM
Cc1nn(C)c(C)c1C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000020215744	171077885	/nfs/dbraw/zinc/07/78/85/171077885.db2.gz	RCYXVUORJKTZFZ-CBAPKCEASA-N	-1	0	255.274	-0.399	10	0		CBAERM
NC(=O)C1CCN(C(=O)NC(=O)CCC(=O)[O-])CC1	ZINC000020218242	171081470	/nfs/dbraw/zinc/08/14/70/171081470.db2.gz	VOGQUOVGQHNSKS-UHFFFAOYSA-N	-1	0	271.273	-0.715	10	0		CBAERM
C[C@H]1CN(S(=O)(=O)CCC(=O)[O-])C[C@H](C)O1	ZINC000020244769	171097454	/nfs/dbraw/zinc/09/74/54/171097454.db2.gz	WVBHYLUPMCHKBS-YUMQZZPRSA-N	-1	0	251.304	-0.100	10	0		CBAERM
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1	ZINC000020245606	171098443	/nfs/dbraw/zinc/09/84/43/171098443.db2.gz	RBIVUZFQDMIFOB-MRVPVSSYSA-N	-1	0	279.314	-0.324	10	0		CBAERM
NS(=O)(=O)c1cccc(NS(=O)(=O)CC(=O)[O-])c1	ZINC000020245519	171098546	/nfs/dbraw/zinc/09/85/46/171098546.db2.gz	PLLLSRRWWNLWIV-UHFFFAOYSA-N	-1	0	294.310	-0.840	10	0		CBAERM
Cc1cc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-])on1	ZINC000020251326	171103672	/nfs/dbraw/zinc/10/36/72/171103672.db2.gz	IHGLPTGUDCWLPH-SSDOTTSWSA-N	-1	0	290.297	-0.399	10	0		CBAERM
NC(=O)CC[C@@H](NC(=O)C1CCOCC1)C(=O)[O-]	ZINC000020251304	171103821	/nfs/dbraw/zinc/10/38/21/171103821.db2.gz	QGJLKZPCBWPRQV-MRVPVSSYSA-N	-1	0	258.274	-0.752	10	0		CBAERM
CCN(CC)S(=O)(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-]	ZINC000020255469	171109519	/nfs/dbraw/zinc/10/95/19/171109519.db2.gz	BIGCXXQNEXMPJO-DTWKUNHWSA-N	-1	0	280.346	-0.253	10	0		CBAERM
CSCC[C@H](NC(=O)CCn1ccnn1)C(=O)[O-]	ZINC000020258240	171113496	/nfs/dbraw/zinc/11/34/96/171113496.db2.gz	ZAHAVFQKSPSAQL-QMMMGPOBSA-N	-1	0	272.330	-0.009	10	0		CBAERM
O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSC(=O)N1	ZINC000020258418	171114103	/nfs/dbraw/zinc/11/41/03/171114103.db2.gz	FUUXLONKJYPOOC-RNFRBKRXSA-N	-1	0	284.297	-0.653	10	0		CBAERM
C[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])n1cccn1	ZINC000020259111	171114697	/nfs/dbraw/zinc/11/46/97/171114697.db2.gz	GQOAGQGAEBVBPA-DJLDLDEBSA-N	-1	0	253.258	-0.510	10	0		CBAERM
Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])n1C	ZINC000020259145	171114986	/nfs/dbraw/zinc/11/49/86/171114986.db2.gz	QHJWTKMCFDUNAF-SCZZXKLOSA-N	-1	0	252.270	-0.006	10	0		CBAERM
NC(=O)C[C@H](NC(=O)c1ccc(Cl)o1)C(=O)[O-]	ZINC000020259218	171114993	/nfs/dbraw/zinc/11/49/93/171114993.db2.gz	OWPJUEKAVDIFPD-BYPYZUCNSA-N	-1	0	260.633	-0.009	10	0		CBAERM
Cc1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])n1C	ZINC000020259672	171115576	/nfs/dbraw/zinc/11/55/76/171115576.db2.gz	OHQJULIZWITRBJ-MRVPVSSYSA-N	-1	0	267.285	-0.218	10	0		CBAERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)c2c[nH]c(=O)[nH]2)C1	ZINC000020259858	171116162	/nfs/dbraw/zinc/11/61/62/171116162.db2.gz	ZFRPVHBLGGVFKP-CAHLUQPWSA-N	-1	0	255.230	-0.983	10	0		CBAERM
CCNC(=O)NC(=O)[C@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000020421325	171187017	/nfs/dbraw/zinc/18/70/17/171187017.db2.gz	GSQZGTOJOBEPDP-WDSKDSINSA-N	-1	0	280.302	-0.892	10	0		CBAERM
COCCCNC(=O)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000020421235	171187110	/nfs/dbraw/zinc/18/71/10/171187110.db2.gz	DRHXFQKEESTSNN-HTQZYQBOSA-N	-1	0	281.330	-0.585	10	0		CBAERM
C[C@H](C(=O)N1CCCC1)S(=O)(=O)CCC(=O)[O-]	ZINC000020421543	171187623	/nfs/dbraw/zinc/18/76/23/171187623.db2.gz	AEFIMWXFSFOCPX-MRVPVSSYSA-N	-1	0	263.315	-0.113	10	0		CBAERM
C[C@H](C(=O)N1CCOCC1)S(=O)(=O)CCC(=O)[O-]	ZINC000020421537	171187787	/nfs/dbraw/zinc/18/77/87/171187787.db2.gz	MAANFXLBMKSPMC-MRVPVSSYSA-N	-1	0	279.314	-0.877	10	0		CBAERM
O=C([O-])CCCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000020423641	171190217	/nfs/dbraw/zinc/19/02/17/171190217.db2.gz	OJDRKQQGVRTHPU-ZETCQYMHSA-N	-1	0	292.313	-0.746	10	0		CBAERM
CC(C)=CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-]	ZINC000020587527	171259602	/nfs/dbraw/zinc/25/96/02/171259602.db2.gz	BNUOLSIHWUYISH-MRVPVSSYSA-N	-1	0	263.315	-0.043	10	0		CBAERM
O=C([O-])CSc1nnnn1[C@@H]1CCS(=O)(=O)C1	ZINC000020587976	171259788	/nfs/dbraw/zinc/25/97/88/171259788.db2.gz	ZMAHJCUAFSJVJV-RXMQYKEDSA-N	-1	0	278.315	-0.791	10	0		CBAERM
COc1cc(OC)cc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1	ZINC000021955171	171340900	/nfs/dbraw/zinc/34/09/00/171340900.db2.gz	DSIIZFYQKJZFHW-JTQLQIEISA-N	-1	0	296.279	-0.238	10	0		CBAERM
O=C([O-])[C@@H](CO)NC(=O)c1ccc2c(c1)OCO2	ZINC000021954262	171341105	/nfs/dbraw/zinc/34/11/05/171341105.db2.gz	JPKKAHLXVFPZPE-SSDOTTSWSA-N	-1	0	253.210	-0.409	10	0		CBAERM
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)N1CCNC(=O)C1	ZINC000021968511	171343778	/nfs/dbraw/zinc/34/37/78/171343778.db2.gz	MHTCLYSPPSENMY-IUCAKERBSA-N	-1	0	254.286	-0.164	10	0		CBAERM
CN(C[C@H](O)c1cccc(O)c1)C(=O)C[C@@H](O)C(=O)[O-]	ZINC000022060712	171351635	/nfs/dbraw/zinc/35/16/35/171351635.db2.gz	CMWKDGIRLPFQMB-MNOVXSKESA-N	-1	0	283.280	-0.280	10	0	in-vitro	CBAERM
NC(=O)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000022146806	171356665	/nfs/dbraw/zinc/35/66/65/171356665.db2.gz	MAPURZLAJHYGFD-ZETCQYMHSA-N	-1	0	280.236	-0.526	10	0		CBAERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccc(O)cc1O	ZINC000022165135	171365315	/nfs/dbraw/zinc/36/53/15/171365315.db2.gz	MKEUWMDTDJEAMR-VXNVDRBHSA-N	-1	0	267.237	-0.242	10	0		CBAERM
CC[C@](C)(NC(=O)NCC(=O)NC1CC1)C(=O)[O-]	ZINC000022165734	171365899	/nfs/dbraw/zinc/36/58/99/171365899.db2.gz	QAHQJMZIBMXZAQ-NSHDSACASA-N	-1	0	257.290	-0.183	10	0		CBAERM
Cc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c(C)o1	ZINC000022210430	171373586	/nfs/dbraw/zinc/37/35/86/171373586.db2.gz	KDYOIEXPQGQESA-QMMMGPOBSA-N	-1	0	254.242	-0.045	10	0		CBAERM
Nc1cc(F)ccc1NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000022214859	171375455	/nfs/dbraw/zinc/37/54/55/171375455.db2.gz	IFEVDCSMGLQVAJ-UHFFFAOYSA-N	-1	0	278.243	-0.103	10	0		CBAERM
COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1OC	ZINC000022217555	171376112	/nfs/dbraw/zinc/37/61/12/171376112.db2.gz	SCTNPNYFZXEBRY-QMMMGPOBSA-N	-1	0	296.279	-0.238	10	0		CBAERM
COC(=O)[C@@H](CC(C)C)NC(=O)Cn1[n-]c(=O)ccc1=O	ZINC000035152786	172015663	/nfs/dbraw/zinc/01/56/63/172015663.db2.gz	CFPJWEAJIWBZTC-SECBINFHSA-N	-1	0	297.311	-0.347	10	0		CBAERM
NC(=O)CCS(=O)(=O)CCN1CCC(C(=O)[O-])CC1	ZINC000035300061	172114223	/nfs/dbraw/zinc/11/42/23/172114223.db2.gz	ZLFZOEADCBAAJU-UHFFFAOYSA-N	-1	0	292.357	-0.927	10	0		CBAERM
CC(C)NC(=O)NC(=O)CN1CCC[C@@H]1C(=O)[O-]	ZINC000035302137	172116131	/nfs/dbraw/zinc/11/61/31/172116131.db2.gz	HONCVSRKIYTSFF-MRVPVSSYSA-N	-1	0	257.290	-0.230	10	0		CBAERM
COC(=O)CNC(=O)NC(=O)CCCCC(=O)[O-]	ZINC000035326205	172127402	/nfs/dbraw/zinc/12/74/02/172127402.db2.gz	BFIMSPNOFBSIFT-UHFFFAOYSA-N	-1	0	260.246	-0.370	10	0		CBAERM
O=C([O-])c1cn(CCN2C(=O)CCCCC2=O)nn1	ZINC000035327366	172127961	/nfs/dbraw/zinc/12/79/61/172127961.db2.gz	GHAHXGCPCOMCEK-UHFFFAOYSA-N	-1	0	266.257	-0.095	10	0		CBAERM
COC(=O)[C@H](NC(=O)NC(=O)CCC(=O)[O-])C(C)C	ZINC000035346739	172139755	/nfs/dbraw/zinc/13/97/55/172139755.db2.gz	XKCTYNWNEFXSMI-SECBINFHSA-N	-1	0	274.273	-0.125	10	0		CBAERM
COC(=O)[C@@H](NC(=O)NC(=O)CCC(=O)[O-])C(C)C	ZINC000035346738	172139789	/nfs/dbraw/zinc/13/97/89/172139789.db2.gz	XKCTYNWNEFXSMI-VIFPVBQESA-N	-1	0	274.273	-0.125	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)c1cc(Cl)c[nH]1	ZINC000035384276	172166561	/nfs/dbraw/zinc/16/65/61/172166561.db2.gz	GVBXDBCXEGTPSV-UHFFFAOYSA-N	-1	0	259.649	-0.401	10	0		CBAERM
O=C([O-])CNC(=O)CNC(=O)Cc1ccc(O)cc1	ZINC000035384178	172166678	/nfs/dbraw/zinc/16/66/78/172166678.db2.gz	LFRMZGFSTNHAPB-UHFFFAOYSA-N	-1	0	266.253	-0.748	10	0		CBAERM
CCN(C(=O)CN[C@H](C)C(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000035387627	172169393	/nfs/dbraw/zinc/16/93/93/172169393.db2.gz	JGZQNUQPFWSKFG-BDAKNGLRSA-N	-1	0	292.357	-0.915	10	0		CBAERM
CC[C@H](NC(=O)[C@@H](CC(C)C)NS(C)(=O)=O)C(=O)[O-]	ZINC000035409373	172179854	/nfs/dbraw/zinc/17/98/54/172179854.db2.gz	SWCKCUCYFZNLJK-DTWKUNHWSA-N	-1	0	294.373	-0.070	10	0		CBAERM
CCCS(=O)(=O)N[C@H](C)C(=O)N[C@H](CC)C(=O)[O-]	ZINC000035409552	172179989	/nfs/dbraw/zinc/17/99/89/172179989.db2.gz	JVTZPBIWOYHZDQ-HTQZYQBOSA-N	-1	0	280.346	-0.316	10	0		CBAERM
CCCC[C@H](NC(=O)CN1C(=O)CN(C)C1=O)C(=O)[O-]	ZINC000035410113	172181327	/nfs/dbraw/zinc/18/13/27/172181327.db2.gz	GVRKUTQOJQTLGJ-QMMMGPOBSA-N	-1	0	285.300	-0.360	10	0		CBAERM
COC(=O)[C@@H]1CCCN1S(=O)(=O)CCC(=O)[O-]	ZINC000035423564	172192058	/nfs/dbraw/zinc/19/20/58/172192058.db2.gz	OBXQITWGHOZDBH-ZETCQYMHSA-N	-1	0	265.287	-0.572	10	0		CBAERM
C[C@H](CO)NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC000035600926	172288897	/nfs/dbraw/zinc/28/88/97/172288897.db2.gz	TXPBTROSSZRRSL-ZCFIWIBFSA-N	-1	0	275.282	-0.251	10	0		CBAERM
CC[C@H](CO)NS(=O)(=O)c1cnn(CCC(=O)[O-])c1	ZINC000035659075	172334257	/nfs/dbraw/zinc/33/42/57/172334257.db2.gz	NRDSFYCBKQTYPR-MRVPVSSYSA-N	-1	0	291.329	-0.593	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2cnsn2)C1	ZINC000035687438	172355026	/nfs/dbraw/zinc/35/50/26/172355026.db2.gz	UUKYGZAISJUKPW-IYSWYEEDSA-N	-1	0	257.271	-0.148	10	0		CBAERM
CS(=O)(=O)CC[C@@H](NC(=O)c1cnsn1)C(=O)[O-]	ZINC000035687429	172355275	/nfs/dbraw/zinc/35/52/75/172355275.db2.gz	HTIXJQOXGSRWTG-RXMQYKEDSA-N	-1	0	293.326	-0.844	10	0		CBAERM
CS(=O)(=O)CC[C@H](NC(=O)c1cnns1)C(=O)[O-]	ZINC000035687560	172355810	/nfs/dbraw/zinc/35/58/10/172355810.db2.gz	ZEORFKFCHUOQMA-YFKPBYRVSA-N	-1	0	293.326	-0.844	10	0		CBAERM
Cn1cc(S(=O)(=O)N(CCO)C2CC2)cc1C(=O)[O-]	ZINC000036133721	172456415	/nfs/dbraw/zinc/45/64/15/172456415.db2.gz	HPXYFYLCPLPFNV-UHFFFAOYSA-N	-1	0	288.325	-0.131	10	0		CBAERM
CCC[C@](C)(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-]	ZINC000036339206	172623199	/nfs/dbraw/zinc/62/31/99/172623199.db2.gz	MOGODTQRJAETON-ZDUSSCGKSA-N	-1	0	297.311	-0.693	10	0		CBAERM
CCCNC(=O)Cn1nnnc1SCC(=O)[O-]	ZINC000036781237	172698725	/nfs/dbraw/zinc/69/87/25/172698725.db2.gz	DCWRETOJZJORHY-UHFFFAOYSA-N	-1	0	259.291	-0.624	10	0		CBAERM
CN(CC(=O)[O-])C(=O)[C@@H](NC(N)=O)c1ccccc1	ZINC000036975061	172842285	/nfs/dbraw/zinc/84/22/85/172842285.db2.gz	VBTIRSOHSLDORR-JTQLQIEISA-N	-1	0	265.269	-0.061	10	0		CBAERM
CNC(=O)CNS(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000037207190	173028458	/nfs/dbraw/zinc/02/84/58/173028458.db2.gz	VDMOXAAVONPGHP-UHFFFAOYSA-N	-1	0	290.272	-0.452	10	0		CBAERM
CC(C)C[C@@H](NC(N)=O)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	ZINC000037431503	173201795	/nfs/dbraw/zinc/20/17/95/173201795.db2.gz	CURSFQRHYJLJJF-BWZBUEFSSA-N	-1	0	275.305	-0.980	10	0		CBAERM
C[C@H](O)[C@@H](NC(=O)c1ccnc(N(C)C)c1)C(=O)[O-]	ZINC000037432248	173202825	/nfs/dbraw/zinc/20/28/25/173202825.db2.gz	WESWZQVEENQUPN-OIBJUYFYSA-N	-1	0	267.285	-0.289	10	0		CBAERM
C[C@@H](O)[C@H](NC(=O)CN1CCCCCC1=O)C(=O)[O-]	ZINC000037432315	173202888	/nfs/dbraw/zinc/20/28/88/173202888.db2.gz	GGGNVWWEJSDBFL-KCJUWKMLSA-N	-1	0	272.301	-0.661	10	0		CBAERM
CC[C@@H](C)[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000037448492	173216178	/nfs/dbraw/zinc/21/61/78/173216178.db2.gz	JXARZVBYYWYLNJ-GMSGAONNSA-N	-1	0	283.284	-0.848	10	0		CBAERM
Cc1nn(C)c(Cl)c1/C=C/C(=O)N[C@H](CO)C(=O)[O-]	ZINC000037451625	173217357	/nfs/dbraw/zinc/21/73/57/173217357.db2.gz	QJHDYCUKPBRTAG-MPJRPATESA-N	-1	0	287.703	-0.043	10	0		CBAERM
CCN1C[C@H](C(=O)N2C[C@H](OC)C[C@@H]2C(=O)[O-])CC1=O	ZINC000037455217	173219954	/nfs/dbraw/zinc/21/99/54/173219954.db2.gz	VLNGGHJFAOOZDJ-OPRDCNLKSA-N	-1	0	284.312	-0.445	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)[C@H](C)NC(C)=O)C1	ZINC000037454975	173220188	/nfs/dbraw/zinc/22/01/88/173220188.db2.gz	QMGJGAQDUGMNKG-NBEYISGCSA-N	-1	0	258.274	-0.789	10	0		CBAERM
COC(=O)c1ccc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])nn1	ZINC000037526784	173250687	/nfs/dbraw/zinc/25/06/87/173250687.db2.gz	NDGWBLGDUTXVGA-POYBYMJQSA-N	-1	0	267.241	-0.713	10	0		CBAERM
O=C([O-])c1ccc(NCCN2CCOCC2)nn1	ZINC000037527177	173251269	/nfs/dbraw/zinc/25/12/69/173251269.db2.gz	BRYXHPWEIFJAJU-UHFFFAOYSA-N	-1	0	252.274	-0.081	10	0		CBAERM
CC1(C)CN(S(=O)(=O)c2n[nH]cc2C(=O)[O-])CCO1	ZINC000037732099	173652458	/nfs/dbraw/zinc/65/24/58/173652458.db2.gz	VZDXJGSCCZQUKN-UHFFFAOYSA-N	-1	0	289.313	-0.093	10	0		CBAERM
CS(=O)(=O)CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]	ZINC000037739296	173659920	/nfs/dbraw/zinc/65/99/20/173659920.db2.gz	CJUXDNHIVVTFKV-IUCAKERBSA-N	-1	0	275.326	-0.186	10	0		CBAERM
C[C@@]1(N2NC(=CC(=O)[O-])CC2=O)CCS(=O)(=O)C1	ZINC000037760904	173688470	/nfs/dbraw/zinc/68/84/70/173688470.db2.gz	ZQHDRFFLIMZOBN-SNVBAGLBSA-N	-1	0	274.298	-0.373	10	0		CBAERM
C[C@@H](NS(=O)(=O)CCC(=O)[O-])C(=O)N1CCCCC1	ZINC000037789798	173721421	/nfs/dbraw/zinc/72/14/21/173721421.db2.gz	VGLMXSMUJVOUQT-SECBINFHSA-N	-1	0	292.357	-0.219	10	0		CBAERM
Cc1c(C(=O)N(C)CCC(=O)[O-])cnc2ncnn21	ZINC000037932197	173871606	/nfs/dbraw/zinc/87/16/06/173871606.db2.gz	LGCNXZZVQSKFPD-UHFFFAOYSA-N	-1	0	263.257	-0.021	10	0		CBAERM
CCN(CC(=O)[O-])C(=O)[C@@H](CCSC)NC(N)=O	ZINC000038016360	173989728	/nfs/dbraw/zinc/98/97/28/173989728.db2.gz	OVBCYZNLPLOKFZ-SSDOTTSWSA-N	-1	0	277.346	-0.291	10	0		CBAERM
CCN(CCC(=O)[O-])c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000038024060	174006313	/nfs/dbraw/zinc/00/63/13/174006313.db2.gz	FUPYTPRKZWHGKF-UHFFFAOYSA-N	-1	0	295.299	-0.739	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)c2c[nH]c(=O)cn2)cn1	ZINC000038029835	174020923	/nfs/dbraw/zinc/02/09/23/174020923.db2.gz	FFPJOXQNBRWHMK-UHFFFAOYSA-N	-1	0	263.213	-0.697	10	0		CBAERM
NC(=O)N1CCC[C@@H](C(=O)Nc2cnn(CC(=O)[O-])c2)C1	ZINC000038029998	174021193	/nfs/dbraw/zinc/02/11/93/174021193.db2.gz	IERGUOFCLLWKNT-MRVPVSSYSA-N	-1	0	295.299	-0.303	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)[C@H]2CCC(=O)N2)cn1	ZINC000038029767	174021251	/nfs/dbraw/zinc/02/12/51/174021251.db2.gz	WQPBCJFRLFCWNB-SSDOTTSWSA-N	-1	0	252.230	-0.815	10	0		CBAERM
O=C([O-])Cn1cc(NC(=O)CNC(=O)c2ccco2)cn1	ZINC000038030138	174021724	/nfs/dbraw/zinc/02/17/24/174021724.db2.gz	ISDGMLVUTHUIGW-UHFFFAOYSA-N	-1	0	292.251	-0.071	10	0		CBAERM
NC(=O)CCCNS(=O)(=O)c1ccc(C(=O)[O-])s1	ZINC000038058914	174068931	/nfs/dbraw/zinc/06/89/31/174068931.db2.gz	ASPBGPGBRQDFGY-UHFFFAOYSA-N	-1	0	292.338	-0.010	10	0		CBAERM
O=C([O-])c1ccc(S(=O)(=O)N(CCO)CCO)s1	ZINC000038059062	174069233	/nfs/dbraw/zinc/06/92/33/174069233.db2.gz	SZBSRIVYDFBCKE-UHFFFAOYSA-N	-1	0	295.338	-0.578	10	0		CBAERM
O=C([O-])CCCC(=O)NC[C@H]1CCS(=O)(=O)C1	ZINC000038082519	174091767	/nfs/dbraw/zinc/09/17/67/174091767.db2.gz	ZFZOZWDSNNACAM-MRVPVSSYSA-N	-1	0	263.315	-0.208	10	0		CBAERM
NC(=O)C[C@@H](NC(=O)c1cc(F)ccc1N)C(=O)[O-]	ZINC000040472640	174280549	/nfs/dbraw/zinc/28/05/49/174280549.db2.gz	QUVSAXODXBCPBO-MRVPVSSYSA-N	-1	0	269.232	-0.534	10	0		CBAERM
Nc1cc(C(=O)NCC(=O)NCC(=O)[O-])ccc1Cl	ZINC000040482536	174286240	/nfs/dbraw/zinc/28/62/40/174286240.db2.gz	VXFUOYQRIQHUGR-UHFFFAOYSA-N	-1	0	285.687	-0.147	10	0		CBAERM
CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484006	174287682	/nfs/dbraw/zinc/28/76/82/174287682.db2.gz	KTGFOCFYOZQVRJ-ACLDMZEESA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
NC(=O)CC[C@@H](NC(=O)N1CCCCC1)C(=O)[O-]	ZINC000040532359	174318351	/nfs/dbraw/zinc/31/83/51/174318351.db2.gz	CDLDEZDTZPGGLL-MRVPVSSYSA-N	-1	0	257.290	-0.099	10	0		CBAERM
O=C([O-])c1ccc(C(=O)N(CCO)CCO)cc1	ZINC000040751096	174395609	/nfs/dbraw/zinc/39/56/09/174395609.db2.gz	DOAWTIYCAZSFQE-UHFFFAOYSA-N	-1	0	253.254	-0.188	10	0		CBAERM
CCCNC(=O)CNC(=O)N(CC(=O)[O-])C1CC1	ZINC000042276280	174673601	/nfs/dbraw/zinc/67/36/01/174673601.db2.gz	KHIIHYXOYKRBHL-UHFFFAOYSA-N	-1	0	257.290	-0.229	10	0		CBAERM
CCNC(=O)CN(C)C(=O)N(CC(=O)[O-])C1CC1	ZINC000042326183	174685892	/nfs/dbraw/zinc/68/58/92/174685892.db2.gz	SWVHBHPAVZOFOF-UHFFFAOYSA-N	-1	0	257.290	-0.277	10	0		CBAERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)NCc1cn[nH]c1	ZINC000042357024	174694944	/nfs/dbraw/zinc/69/49/44/174694944.db2.gz	JYLPGDHLAFRWOM-YUMQZZPRSA-N	-1	0	254.246	-0.861	10	0		CBAERM
Cc1n[nH]cc1CNC(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000042357684	174695774	/nfs/dbraw/zinc/69/57/74/174695774.db2.gz	ZIPMSSAYTJVNTP-QMMMGPOBSA-N	-1	0	256.262	-0.647	10	0		CBAERM
CNC(=O)[C@H]1CCCN1C(=O)N[C@@H](C)CC(=O)[O-]	ZINC000042397455	174709567	/nfs/dbraw/zinc/70/95/67/174709567.db2.gz	JJCZTPCGCSVTAP-JGVFFNPUSA-N	-1	0	257.290	-0.230	10	0		CBAERM
C[C@H](CC(=O)[O-])NC(=O)N1CCCC[C@H]1C(N)=O	ZINC000042407192	174712800	/nfs/dbraw/zinc/71/28/00/174712800.db2.gz	QCAAPKFLXYZGSW-SFYZADRCSA-N	-1	0	257.290	-0.101	10	0		CBAERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)N(CCO)C(C)C)C1	ZINC000042481558	174758798	/nfs/dbraw/zinc/75/87/98/174758798.db2.gz	DZKIJVKCWVTTDV-NXEZZACHSA-N	-1	0	274.317	-0.017	10	0		CBAERM
CCN(CC)C(=O)CN(C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000042519946	174771472	/nfs/dbraw/zinc/77/14/72/174771472.db2.gz	DTRBBWZLXYYBEB-QMMMGPOBSA-N	-1	0	259.306	-0.031	10	0		CBAERM
CCCN(CC(=O)OC)S(=O)(=O)[C@H](C)C(=O)[O-]	ZINC000042523436	174774076	/nfs/dbraw/zinc/77/40/76/174774076.db2.gz	QSNNAHJCNLRRLK-SSDOTTSWSA-N	-1	0	267.303	-0.326	10	0		CBAERM
COC[C@H](O)CN(C)C(=O)N[C@@](C)(C(=O)[O-])C1CC1	ZINC000042527042	174777057	/nfs/dbraw/zinc/77/70/57/174777057.db2.gz	ZGBFYQZPOURYMF-BXKDBHETSA-N	-1	0	274.317	-0.112	10	0		CBAERM
O=C([O-])/C=C/C(=O)NC(=O)NCCn1ccnc1	ZINC000042542933	174785437	/nfs/dbraw/zinc/78/54/37/174785437.db2.gz	UGMUCQHNORDULF-OWOJBTEDSA-N	-1	0	252.230	-0.650	10	0		CBAERM
CCN(CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N(C)C	ZINC000042575980	174802043	/nfs/dbraw/zinc/80/20/43/174802043.db2.gz	CWHITTIAIVBINX-QMMMGPOBSA-N	-1	0	259.306	-0.031	10	0		CBAERM
CC(=O)N1CCCN(S(=O)(=O)[C@H](C)C(=O)[O-])CC1	ZINC000042679860	174834509	/nfs/dbraw/zinc/83/45/09/174834509.db2.gz	PDZWIOBTBVWEON-MRVPVSSYSA-N	-1	0	278.330	-0.657	10	0		CBAERM
CC(C)[C@H](NC(N)=O)C(=O)N(C)C[C@@H](C)C(=O)[O-]	ZINC000042700158	174845363	/nfs/dbraw/zinc/84/53/63/174845363.db2.gz	VQTWCQXDNXZYKY-SFYZADRCSA-N	-1	0	259.306	-0.142	10	0		CBAERM
COC(=O)[C@@H](C)CN(C)C(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000042711072	174852818	/nfs/dbraw/zinc/85/28/18/174852818.db2.gz	HTTPEMGAUBJLEP-YUMQZZPRSA-N	-1	0	276.289	-0.728	10	0		CBAERM
CCCN(CC(=O)OC)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000042727687	174857545	/nfs/dbraw/zinc/85/75/45/174857545.db2.gz	NBJPCUNXUZZFSE-ZETCQYMHSA-N	-1	0	262.262	-0.974	10	0		CBAERM
O=C([O-])[C@@H]1CN(C(=O)N2CCC[C@H]2CO)CCO1	ZINC000043706771	175099751	/nfs/dbraw/zinc/09/97/51/175099751.db2.gz	YHHKLBQDNUXPFZ-IUCAKERBSA-N	-1	0	258.274	-0.652	10	0		CBAERM
O=C([O-])[C@H]1CN(C(=O)N2CCC[C@H]2CO)CCO1	ZINC000043706773	175099796	/nfs/dbraw/zinc/09/97/96/175099796.db2.gz	YHHKLBQDNUXPFZ-DTWKUNHWSA-N	-1	0	258.274	-0.652	10	0		CBAERM
CN(CCC(=O)[O-])C(=O)N1CCCC[C@@H]1C(N)=O	ZINC000044412579	175171841	/nfs/dbraw/zinc/17/18/41/175171841.db2.gz	MAYSQDJRRIPUCW-MRVPVSSYSA-N	-1	0	257.290	-0.147	10	0		CBAERM
COC(=O)CS(=O)(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000070556189	175984351	/nfs/dbraw/zinc/98/43/51/175984351.db2.gz	YZFDUQUUAZROBM-SFYZADRCSA-N	-1	0	279.314	-0.278	10	0		CBAERM
CS(=O)(=O)CCNC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000070572253	175987860	/nfs/dbraw/zinc/98/78/60/175987860.db2.gz	FSCOIZZPAMTEFL-RKDXNWHRSA-N	-1	0	292.357	-0.026	10	0		CBAERM
COC(=O)C[C@H](NC(=O)c1cccn1C)C(=O)[O-]	ZINC000071337086	176128439	/nfs/dbraw/zinc/12/84/39/176128439.db2.gz	XKVSEFRMUXKCJY-ZETCQYMHSA-N	-1	0	254.242	-0.229	10	0		CBAERM
COC(=O)C[C@H](NC(=O)c1c(C)n[nH]c1C)C(=O)[O-]	ZINC000071337370	176128467	/nfs/dbraw/zinc/12/84/67/176128467.db2.gz	OGOYAMHKFVGRDI-ZETCQYMHSA-N	-1	0	269.257	-0.227	10	0		CBAERM
COC(=O)C[C@H](NC(=O)C1=COCCO1)C(=O)[O-]	ZINC000071337104	176128472	/nfs/dbraw/zinc/12/84/72/176128472.db2.gz	OWCWHXODMVPBDC-LURJTMIESA-N	-1	0	259.214	-0.993	10	0		CBAERM
COCCN(C)C(=O)N[C@@H](CC(=O)OC)C(=O)[O-]	ZINC000071337983	176128808	/nfs/dbraw/zinc/12/88/08/176128808.db2.gz	BGMDBRPEHRXWTM-ZETCQYMHSA-N	-1	0	262.262	-0.710	10	0		CBAERM
O=C([O-])C1=NN([C@H]2CCCS2(=O)=O)C(=O)CC1	ZINC000073647523	176481865	/nfs/dbraw/zinc/48/18/65/176481865.db2.gz	GHBJRHFUGIODBL-MRVPVSSYSA-N	-1	0	260.271	-0.416	10	0		CBAERM
CC(C)(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000076361374	177002196	/nfs/dbraw/zinc/00/21/96/177002196.db2.gz	WTCRORYCFIWWRI-SSDOTTSWSA-N	-1	0	263.315	-0.209	10	0		CBAERM
CN(C(=O)N1CC[C@@H](C(=O)[O-])C1)[C@@H]1CCS(=O)(=O)C1	ZINC000062135415	544421155	/nfs/dbraw/zinc/42/11/55/544421155.db2.gz	MYSUBMUJJGXWLJ-RKDXNWHRSA-N	-1	0	290.341	-0.368	10	0		CBAERM
CN(C(=O)N1CC[C@H](C(=O)[O-])C1)[C@@H]1CCS(=O)(=O)C1	ZINC000062135413	544421486	/nfs/dbraw/zinc/42/14/86/544421486.db2.gz	MYSUBMUJJGXWLJ-DTWKUNHWSA-N	-1	0	290.341	-0.368	10	0		CBAERM
O=C([O-])[C@H]1Cc2[nH]cnc2CN1C(=O)N1CCOCC1	ZINC000092778220	544440561	/nfs/dbraw/zinc/44/05/61/544440561.db2.gz	BAFOMKPWOLCRRF-SNVBAGLBSA-N	-1	0	280.284	-0.327	10	0		CBAERM
CN(CC(=O)[O-])C(=O)NCCCC(=O)NC1CC1	ZINC000092998307	544442793	/nfs/dbraw/zinc/44/27/93/544442793.db2.gz	LEQZVCHIWWULEH-UHFFFAOYSA-N	-1	0	257.290	-0.229	10	0		CBAERM
C[C@H](NC(=O)NCCOCC(=O)[O-])[C@H]1CCCO1	ZINC000093229442	544443050	/nfs/dbraw/zinc/44/30/50/544443050.db2.gz	CLEFUPVXQOSAST-DTWKUNHWSA-N	-1	0	260.290	-0.046	10	0		CBAERM
C[C@@H]1OCC[C@@H]1NS(=O)(=O)CCCC(=O)[O-]	ZINC000134525614	544462103	/nfs/dbraw/zinc/46/21/03/544462103.db2.gz	CWKXPIOJCZOZBY-YUMQZZPRSA-N	-1	0	251.304	-0.052	10	0		CBAERM
CC(C)OCCNS(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000160003660	544474398	/nfs/dbraw/zinc/47/43/98/544474398.db2.gz	OSEGKUHASVIGQA-UHFFFAOYSA-N	-1	0	277.302	-0.189	10	0		CBAERM
O=C([O-])[C@H]1CC[C@@H](NC(=O)N2CCO[C@@H](CO)C2)C1	ZINC000221159174	544490202	/nfs/dbraw/zinc/49/02/02/544490202.db2.gz	OFTNQUBGGBXBNW-IVZWLZJFSA-N	-1	0	272.301	-0.358	10	0		CBAERM
CC(C)[C@H](NC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1)C(N)=O	ZINC000231035020	544501773	/nfs/dbraw/zinc/50/17/73/544501773.db2.gz	GEGUYSLUCWKKDA-RNJXMRFFSA-N	-1	0	258.274	-0.755	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H](C(=O)N[C@@H]2CCCNC2=O)C1	ZINC000236450922	544505716	/nfs/dbraw/zinc/50/57/16/544505716.db2.gz	PAKHKENUWBCBPZ-DJLDLDEBSA-N	-1	0	254.286	-0.118	10	0		CBAERM
C[C@H](O)[C@@H](NS(=O)(=O)CCCCF)C(=O)[O-]	ZINC000309686713	544528094	/nfs/dbraw/zinc/52/80/94/544528094.db2.gz	OHPTXPAFTCZEDJ-NKWVEPMBSA-N	-1	0	257.283	-0.511	10	0		CBAERM
C[C@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])[C@H]1CCCO1	ZINC000037732009	419414958	/nfs/dbraw/zinc/41/49/58/419414958.db2.gz	KSEUJWDPDFIFLW-POYBYMJQSA-N	-1	0	289.313	-0.046	10	0		CBAERM
C[C@H](CNC(=O)N[C@@H]1CCC(=O)N[C@H]1C)C(=O)[O-]	ZINC000392893777	544578655	/nfs/dbraw/zinc/57/86/55/544578655.db2.gz	BLWBOCWBIRCIET-GJMOJQLCSA-N	-1	0	257.290	-0.327	10	0		CBAERM
CN1CCO[C@H](CNc2ncncc2C(=O)[O-])C1	ZINC000305934630	419614241	/nfs/dbraw/zinc/61/42/41/419614241.db2.gz	KFYCQWJLPBHLQA-MRVPVSSYSA-N	-1	0	252.274	-0.083	10	0		CBAERM
O=C([O-])[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)C1CCC1	ZINC000663150316	419827080	/nfs/dbraw/zinc/82/70/80/419827080.db2.gz	ILWAJIBOCDYHFQ-IUCAKERBSA-N	-1	0	254.286	-0.260	10	0		CBAERM
C[C@H]1[C@H](O)CCCN1C(=O)NCCOCC(=O)[O-]	ZINC000384856670	420201133	/nfs/dbraw/zinc/20/11/33/420201133.db2.gz	COWQENOGTCFUCR-DTWKUNHWSA-N	-1	0	260.290	-0.358	10	0		CBAERM
Cn1c(=O)c2cc([S@](=O)[O-])cnc2n(C)c1=O	ZINC000675062186	544925296	/nfs/dbraw/zinc/92/52/96/544925296.db2.gz	JSXABGASTNHRSP-UHFFFAOYSA-N	-1	0	255.255	-0.787	10	0		CBAERM
CCS(=O)(=O)C1(CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1	ZINC000659229568	420402774	/nfs/dbraw/zinc/40/27/74/420402774.db2.gz	YAEYUTTZJIEBPC-YUMQZZPRSA-N	-1	0	275.326	-0.209	10	0		CBAERM
C[C@@H](CN(C)C(=O)NC[C@H](C)S(C)(=O)=O)C(=O)[O-]	ZINC000659422584	420419154	/nfs/dbraw/zinc/41/91/54/420419154.db2.gz	DWCSJGOCNOLXOT-YUMQZZPRSA-N	-1	0	280.346	-0.218	10	0		CBAERM
CN1C[C@H](CNC(=O)N2CCC[C@@H](C(=O)[O-])C2)CC1=O	ZINC000659414529	420419350	/nfs/dbraw/zinc/41/93/50/420419350.db2.gz	VZEAVIYSHOMKEJ-VHSXEESVSA-N	-1	0	283.328	-0.029	10	0		CBAERM
O=C([C@@H]1CNC(=O)C1)N1CCC[C@H](c2nnn[n-]2)C1	ZINC000677925937	545009096	/nfs/dbraw/zinc/00/90/96/545009096.db2.gz	IRGCQCDHFNRXTI-YUMQZZPRSA-N	-1	0	264.289	-0.958	10	0		CBAERM
C[C@H](C(=O)[O-])[C@H](C)C(=O)N=S1(=O)CCNCC1	ZINC000712207311	545082904	/nfs/dbraw/zinc/08/29/04/545082904.db2.gz	LWNLTCAVGIYPRX-YUMQZZPRSA-N	-1	0	262.331	-0.059	10	0		CBAERM
O=C([O-])[C@@H]1CC[C@H]1C(=O)N=S1(=O)CCNCC1	ZINC000712210854	545083008	/nfs/dbraw/zinc/08/30/08/545083008.db2.gz	WGQZEPRYFOEHTH-HTQZYQBOSA-N	-1	0	260.315	-0.305	10	0		CBAERM
CS(=O)(=O)c1cnn(C[C@@H]2CC[C@@H](C(=O)[O-])O2)c1	ZINC000725250765	545083091	/nfs/dbraw/zinc/08/30/91/545083091.db2.gz	LPLDMWXPGAYDBX-CBAPKCEASA-N	-1	0	274.298	-0.081	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2cc(C(=O)[O-])cnn2)c1	ZINC000725242118	545083101	/nfs/dbraw/zinc/08/31/01/545083101.db2.gz	GSKPDIARGKNWEG-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2ccnc(C(=O)[O-])n2)c1	ZINC000725251168	545083174	/nfs/dbraw/zinc/08/31/74/545083174.db2.gz	XMSHHHXTWWMPJM-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
CS(=O)(=O)c1cnn(-c2cnc(C(=O)[O-])cn2)c1	ZINC000725250859	545083227	/nfs/dbraw/zinc/08/32/27/545083227.db2.gz	OWTSRVCVFDTHSJ-UHFFFAOYSA-N	-1	0	268.254	-0.236	10	0		CBAERM
CN1C[C@@H](C(=O)N[C@@H]2CCC[C@@H]2C(=O)[O-])CC1=O	ZINC000085321286	290265452	/nfs/dbraw/zinc/26/54/52/290265452.db2.gz	SPWSGEJPQUZGBR-XHNCKOQMSA-N	-1	0	254.286	-0.166	10	0		CBAERM
CN1C[C@@H](NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)CC1=O	ZINC000261886504	290275087	/nfs/dbraw/zinc/27/50/87/290275087.db2.gz	ZELVQBGGRCXGON-CNUIFLNQSA-N	-1	0	254.286	-0.310	10	0		CBAERM
CN1C[C@@H](NC(=O)c2ccc(C(=O)[O-])o2)CC1=O	ZINC000261562738	290277437	/nfs/dbraw/zinc/27/74/37/290277437.db2.gz	GPJCCEBBFCNIBR-LURJTMIESA-N	-1	0	252.226	-0.062	10	0		CBAERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@H]2CCN(C)C(=O)C2)C1	ZINC000262155715	293862783	/nfs/dbraw/zinc/86/27/83/293862783.db2.gz	OKILSBQKRGWQJP-AEJSXWLSSA-N	-1	0	284.312	-0.445	10	0		CBAERM
C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	ZINC000230116070	300034229	/nfs/dbraw/zinc/03/42/29/300034229.db2.gz	IDVNJNXQWNTKJA-QCLAVDOMSA-N	-1	0	284.312	-0.269	10	0		CBAERM
Cc1ccnc(S(=O)(=O)N2CCNC[C@@H]2C(=O)[O-])c1	ZINC000095069193	302281415	/nfs/dbraw/zinc/28/14/15/302281415.db2.gz	MNXMWYISAVIYIM-SECBINFHSA-N	-1	0	285.325	-0.563	10	0		CBAERM
[NH3+][C@@H](CCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000015261555	326822075	/nfs/dbraw/zinc/82/20/75/326822075.db2.gz	XHHOHZPNYFQJKL-WDEREUQCSA-N	-1	0	294.307	-0.009	10	0	endogenous,in-man	CBAERM
C[C@@]1(NS(=O)(=O)c2n[nH]cc2C(=O)[O-])CCOC1	ZINC000161642355	329950024	/nfs/dbraw/zinc/95/00/24/329950024.db2.gz	BKIFTKRDHGGXDC-SECBINFHSA-N	-1	0	275.286	-0.435	10	0		CBAERM
COC(=O)CSC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]	ZINC000536958683	330383764	/nfs/dbraw/zinc/38/37/64/330383764.db2.gz	HMRVLRVWIFGNIY-RNHFCUEFSA-N	-1	0	264.255	-0.494	10	0		CBAERM
CCOCCN(CC)C(=O)N[C@H](C(=O)[O-])[C@H](C)O	ZINC000104190937	517703960	/nfs/dbraw/zinc/70/39/60/517703960.db2.gz	PZMKYPMKADRQKP-IUCAKERBSA-N	-1	0	262.306	-0.112	10	0		CBAERM
CC(C)CN(CC(=O)[O-])C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000062743777	519710978	/nfs/dbraw/zinc/71/09/78/519710978.db2.gz	IDLQNZOKXODFAL-SECBINFHSA-N	-1	0	292.357	-0.074	10	0		CBAERM
CC1(C(=O)[O-])CCN(C(=O)NCCS(C)(=O)=O)CC1	ZINC000062843340	520237686	/nfs/dbraw/zinc/23/76/86/520237686.db2.gz	ZARMKOMHKPWSIQ-UHFFFAOYSA-N	-1	0	292.357	-0.073	10	0		CBAERM
CCN(CC(=O)N1CCN(C)CC1)C(C)(C)C(=O)[O-]	ZINC000061177300	520312030	/nfs/dbraw/zinc/31/20/30/520312030.db2.gz	LPERZGPFIRWVSG-UHFFFAOYSA-N	-1	0	271.361	-0.055	10	0		CBAERM
CCCCNC(=O)NC(=O)Cn1cc(C(=O)[O-])nn1	ZINC000050213144	520639711	/nfs/dbraw/zinc/63/97/11/520639711.db2.gz	SRHFGEMXFVXXKP-UHFFFAOYSA-N	-1	0	269.261	-0.398	10	0		CBAERM
CCOC(=O)CN(C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000049607924	520738213	/nfs/dbraw/zinc/73/82/13/520738213.db2.gz	SYHXASXYRVZAIP-SVRRBLITSA-N	-1	0	262.262	-0.975	10	0		CBAERM
CCOC(=O)[C@@H](C)NC(=O)N[C@H](CCOC)C(=O)[O-]	ZINC000052787705	521016917	/nfs/dbraw/zinc/01/69/17/521016917.db2.gz	KDCVSZQFMNXMLL-HTQZYQBOSA-N	-1	0	276.289	-0.273	10	0		CBAERM
CCOC(=O)[C@H](C)NC(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000049375855	521202118	/nfs/dbraw/zinc/20/21/18/521202118.db2.gz	UUNWUBSACIFCPD-BQBZGAKWSA-N	-1	0	262.262	-0.927	10	0		CBAERM
CCNC(=O)CN(C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000049724522	521736159	/nfs/dbraw/zinc/73/61/59/521736159.db2.gz	CXBWEPSNRZPUOT-QMMMGPOBSA-N	-1	0	257.290	-0.277	10	0		CBAERM
CCNC(=O)[C@H](C)n1nnnc1SCC(=O)[O-]	ZINC000049222116	521745799	/nfs/dbraw/zinc/74/57/99/521745799.db2.gz	UAFOZEOQMDKTGU-YFKPBYRVSA-N	-1	0	259.291	-0.453	10	0		CBAERM
COCC[C@H](NC(=O)N(C)CC(=O)OC)C(=O)[O-]	ZINC000052786694	521956769	/nfs/dbraw/zinc/95/67/69/521956769.db2.gz	CQAQVEOJEIOMQY-ZETCQYMHSA-N	-1	0	262.262	-0.710	10	0		CBAERM
COCC[C@H](NC(=O)NC(C)(C)C(N)=O)C(=O)[O-]	ZINC000052788159	521961117	/nfs/dbraw/zinc/96/11/17/521961117.db2.gz	ZQPAALCCOQDQDO-LURJTMIESA-N	-1	0	261.278	-0.961	10	0		CBAERM
COC[C@@H](C)NC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-]	ZINC000049291152	522231033	/nfs/dbraw/zinc/23/10/33/522231033.db2.gz	GWBGDRWIMPNTIG-RQJHMYQMSA-N	-1	0	267.303	-0.975	10	0		CBAERM
COC[C@H](C)NC(=O)CN1C[C@H](C(=O)[O-])CCC1=O	ZINC000050920207	522603449	/nfs/dbraw/zinc/60/34/49/522603449.db2.gz	SXAFHYYCLPTFOL-DTWKUNHWSA-N	-1	0	272.301	-0.539	10	0		CBAERM
COCCN(CC(=O)[O-])S(=O)(=O)c1cc[nH]c1	ZINC000049606885	523666826	/nfs/dbraw/zinc/66/68/26/523666826.db2.gz	ISVSLEMIZIJTJM-UHFFFAOYSA-N	-1	0	262.287	-0.264	10	0		CBAERM
CCc1c(C(=O)[O-])nnn1CCN1C(=O)CCC1=O	ZINC000050214118	523705995	/nfs/dbraw/zinc/70/59/95/523705995.db2.gz	SUHWIYKWJJIAGJ-UHFFFAOYSA-N	-1	0	266.257	-0.312	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)[N-]c1ccncc1N	ZINC000062725999	523888397	/nfs/dbraw/zinc/88/83/97/523888397.db2.gz	FMAQNMRYRTYWKV-LURJTMIESA-N	-1	0	259.287	-0.033	10	0		CBAERM
COC(=O)[C@H](C)S(=O)(=O)N[C@@H](C(=O)[O-])C1CC1	ZINC000054505554	523888785	/nfs/dbraw/zinc/88/87/85/523888785.db2.gz	VANZORRCLSHIBS-CAHLUQPWSA-N	-1	0	265.287	-0.670	10	0		CBAERM
CNC(=O)CN(C)C(=O)N(CC(=O)[O-])CC(C)C	ZINC000062743974	524070309	/nfs/dbraw/zinc/07/03/09/524070309.db2.gz	QIXGTMFMQVEFAL-UHFFFAOYSA-N	-1	0	259.306	-0.173	10	0		CBAERM
C[C@@H](C(=O)[O-])[S@](=O)CC(=O)NC1CCOCC1	ZINC000062769272	524299545	/nfs/dbraw/zinc/29/95/45/524299545.db2.gz	FBURYFKATZEQLV-SKLCBMLGSA-N	-1	0	263.315	-0.497	10	0		CBAERM
C[C@@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000050604019	525208666	/nfs/dbraw/zinc/20/86/66/525208666.db2.gz	VVHIHCMEMDVQOA-RQJHMYQMSA-N	-1	0	264.303	-0.807	10	0		CBAERM
CS(=O)(=O)[N-]c1nc(CC(=O)N2CC(O)C2)cs1	ZINC000062809042	525229499	/nfs/dbraw/zinc/22/94/99/525229499.db2.gz	WEGDASOLZSSUNA-UHFFFAOYSA-N	-1	0	291.354	-0.740	10	0		CBAERM
C[C@H](C(=O)[O-])[S@](=O)CC(=O)NC1CCOCC1	ZINC000062769273	526184226	/nfs/dbraw/zinc/18/42/26/526184226.db2.gz	FBURYFKATZEQLV-GJEGPGMTSA-N	-1	0	263.315	-0.497	10	0		CBAERM
Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c(C)n1	ZINC000055330101	526197605	/nfs/dbraw/zinc/19/76/05/526197605.db2.gz	QKTHFRNRTVZOBD-VIFPVBQESA-N	-1	0	265.269	-0.243	10	0		CBAERM
C[C@@H](C(=O)N(C)C)n1c(=O)[nH]nc1SCC(=O)[O-]	ZINC000061592108	526239523	/nfs/dbraw/zinc/23/95/23/526239523.db2.gz	KTSROIOZQGHOMW-YFKPBYRVSA-N	-1	0	274.302	-0.603	10	0		CBAERM
O=C([O-])c1ccc(S(=O)(=O)N2CC[C@H](O)C2)o1	ZINC000061710217	526382155	/nfs/dbraw/zinc/38/21/55/526382155.db2.gz	MVYVMGMWTAVRRZ-LURJTMIESA-N	-1	0	261.255	-0.267	10	0		CBAERM
O=C([O-])c1cccc(S(=O)(=O)NCCOCCO)c1	ZINC000052925576	526394252	/nfs/dbraw/zinc/39/42/52/526394252.db2.gz	JHWPJWXQHVZLEO-UHFFFAOYSA-N	-1	0	289.309	-0.328	10	0		CBAERM
Cc1nc(=O)[nH]c(C)c1CC(=O)N(C)[C@H](C)C(=O)[O-]	ZINC000054052287	526631369	/nfs/dbraw/zinc/63/13/69/526631369.db2.gz	KAKIBDOEVKTUAQ-MRVPVSSYSA-N	-1	0	267.285	-0.139	10	0		CBAERM
NC(=O)CC[C@H](NC(=O)[C@@H]1CCCOC1)C(=O)[O-]	ZINC000054768405	526876079	/nfs/dbraw/zinc/87/60/79/526876079.db2.gz	JEYVAWTTYAUUPN-SFYZADRCSA-N	-1	0	258.274	-0.752	10	0		CBAERM
NC(=O)C[C@H](NC(=O)N1C[C@H]2CC[C@@H]1C2)C(=O)[O-]	ZINC000049717411	526906665	/nfs/dbraw/zinc/90/66/65/526906665.db2.gz	XVNGQCMLHIJDKP-RNJXMRFFSA-N	-1	0	255.274	-0.491	10	0		CBAERM
CCS(=O)(=O)CCNC(=O)[C@@H]1CC[C@H]1C(=O)[O-]	ZINC000262054797	535632022	/nfs/dbraw/zinc/63/20/22/535632022.db2.gz	IQSPEBYSUDYNRG-HTQZYQBOSA-N	-1	0	263.315	-0.352	10	0		CBAERM
CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033807478	571747089	/nfs/dbraw/zinc/74/70/89/571747089.db2.gz	NFNVDJGXRFEYTK-SFYZADRCSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040439604	571761953	/nfs/dbraw/zinc/76/19/53/571761953.db2.gz	KTGFOCFYOZQVRJ-FJXKBIBVSA-N	-1	0	260.290	-0.206	10	0	endogenous,in-man	CBAERM
CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000050026789	571764900	/nfs/dbraw/zinc/76/49/00/571764900.db2.gz	SNFUTDLOCQQRQD-ACLDMZEESA-N	-1	0	260.290	-0.206	10	0	endogenous,in-vitro	CBAERM
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027879	571769620	/nfs/dbraw/zinc/76/96/20/571769620.db2.gz	QZOSVNLXLSNHQK-NXEZZACHSA-N	-1	0	296.279	-0.694	10	0	endogenous,in-man	CBAERM
CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC	ZINC000125759806	582121165	/nfs/dbraw/zinc/12/11/65/582121165.db2.gz	CLEKRUUAHHPDJT-SNVBAGLBSA-N	-1	0	278.374	-0.047	10	0		CBAERM
O=C([O-])C1(CNC(=O)Cn2cnnn2)CCCCC1	ZINC000137984832	582126222	/nfs/dbraw/zinc/12/62/22/582126222.db2.gz	IRRACIQZPOZBQG-UHFFFAOYSA-N	-1	0	267.289	-0.176	10	0		CBAERM
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