smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)N2CC(O)(C(=O)[O-])C2)cn1 ZINC000706453724 977326102 /nfs/dbraw/zinc/32/61/02/977326102.db2.gz VFRRCEWJFDWARV-UHFFFAOYSA-N -1 0 261.259 -1.760 10 0 CAAERM C[C@@H](C[S@@](C)=O)NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706485251 977343063 /nfs/dbraw/zinc/34/30/63/977343063.db2.gz DSFLHTHNGJNZTI-QVHKOIDPSA-N -1 0 264.303 -1.406 10 0 CAAERM CN1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C[C@H]1CO ZINC000687592740 954617425 /nfs/dbraw/zinc/61/74/25/954617425.db2.gz NDQTVGIYVIYPPJ-IONNQARKSA-N -1 0 271.273 -1.649 10 0 CAAERM CN1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@@H]1CO ZINC000687608633 954618981 /nfs/dbraw/zinc/61/89/81/954618981.db2.gz YLIJVSIBVZIMFH-MRVPVSSYSA-N -1 0 283.288 -1.889 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@]1(C(=O)[O-])CCOC1 ZINC000688577674 954629817 /nfs/dbraw/zinc/62/98/17/954629817.db2.gz USSUYTHAGUNUAR-SNVBAGLBSA-N -1 0 297.329 -1.189 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1COC[C@H]1O ZINC000689185518 954639613 /nfs/dbraw/zinc/63/96/13/954639613.db2.gz QCYGLMILVQVIST-GJMOJQLCSA-N -1 0 280.302 -1.871 10 0 CAAERM COC[C@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689188387 954640601 /nfs/dbraw/zinc/64/06/01/954640601.db2.gz DUAYBBXSGKMHPT-YUMQZZPRSA-N -1 0 282.318 -1.623 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCCn1ncnn1 ZINC000689182485 954640733 /nfs/dbraw/zinc/64/07/33/954640733.db2.gz CGNSTUMHKOMXAF-ZETCQYMHSA-N -1 0 290.305 -1.944 10 0 CAAERM C[S@@](=O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689191759 954642612 /nfs/dbraw/zinc/64/26/12/954642612.db2.gz SRTARXIMFSFAPZ-HYORBCNSSA-N -1 0 284.359 -1.252 10 0 CAAERM Cc1nnc(CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])[nH]1 ZINC000689199120 954643473 /nfs/dbraw/zinc/64/34/73/954643473.db2.gz HFZBVPBRISOFAY-ZETCQYMHSA-N -1 0 289.317 -1.003 10 0 CAAERM CC(C)NC(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689200564 954643683 /nfs/dbraw/zinc/64/36/83/954643683.db2.gz OOYFLDIXRQUGST-QMMMGPOBSA-N -1 0 293.345 -1.106 10 0 CAAERM C[C@@H](CC(N)=O)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199550 954643856 /nfs/dbraw/zinc/64/38/56/954643856.db2.gz CKKWQICXAFXGKP-BQBZGAKWSA-N -1 0 279.318 -1.366 10 0 CAAERM CNC(=O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689201393 954643992 /nfs/dbraw/zinc/64/39/92/954643992.db2.gz LESIPJGMZGBYHG-ZETCQYMHSA-N -1 0 279.318 -1.494 10 0 CAAERM CNC(=O)[C@@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689201016 954644243 /nfs/dbraw/zinc/64/42/43/954644243.db2.gz JKFLLJWHYZWRMV-RQJHMYQMSA-N -1 0 279.318 -1.496 10 0 CAAERM CCNC(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689202956 954644911 /nfs/dbraw/zinc/64/49/11/954644911.db2.gz TUOGJMLRTZHWSU-ZETCQYMHSA-N -1 0 279.318 -1.494 10 0 CAAERM CN1CC[C@@H](NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])C1=O ZINC000689212194 954645024 /nfs/dbraw/zinc/64/50/24/954645024.db2.gz AISBAYNKRIZMBN-SFYZADRCSA-N -1 0 291.329 -1.400 10 0 CAAERM COC[C@@H](O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689213483 954645223 /nfs/dbraw/zinc/64/52/23/954645223.db2.gz LUIDKISYFLDSBF-YUMQZZPRSA-N -1 0 282.318 -1.623 10 0 CAAERM NC(=O)[C@H]1CCCN1S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689216024 954646808 /nfs/dbraw/zinc/64/68/08/954646808.db2.gz WPGFIIWIIYCRRJ-SFYZADRCSA-N -1 0 291.329 -1.270 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@H]1CNC(=O)C1 ZINC000689214671 954646849 /nfs/dbraw/zinc/64/68/49/954646849.db2.gz RILYKEGPOUBPTN-RQJHMYQMSA-N -1 0 277.302 -1.742 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCCCOCCO ZINC000689222126 954646912 /nfs/dbraw/zinc/64/69/12/954646912.db2.gz IWHBSBCZEKXUPN-VIFPVBQESA-N -1 0 296.345 -1.231 10 0 CAAERM CN1C[C@@H](NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])CC1=O ZINC000689214360 954646990 /nfs/dbraw/zinc/64/69/90/954646990.db2.gz QFFQJNZTNAFAIT-YUMQZZPRSA-N -1 0 291.329 -1.400 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N1C[C@H](O)[C@@H](CO)C1 ZINC000689217833 954646998 /nfs/dbraw/zinc/64/69/98/954646998.db2.gz QRYLTZMCJRCTFP-VGMNWLOBSA-N -1 0 294.329 -1.935 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1CNC(=O)C1 ZINC000689214668 954647109 /nfs/dbraw/zinc/64/71/09/954647109.db2.gz RILYKEGPOUBPTN-BQBZGAKWSA-N -1 0 277.302 -1.742 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N1C[C@H](O)[C@H](CO)C1 ZINC000689217831 954647131 /nfs/dbraw/zinc/64/71/31/954647131.db2.gz QRYLTZMCJRCTFP-CIUDSAMLSA-N -1 0 294.329 -1.935 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCCn1cnnc1 ZINC000689223244 954647836 /nfs/dbraw/zinc/64/78/36/954647836.db2.gz NXIRYOLTXKKBMM-QMMMGPOBSA-N -1 0 289.317 -1.339 10 0 CAAERM COCC1(O)CN(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC000689242858 954649483 /nfs/dbraw/zinc/64/94/83/954649483.db2.gz NRQKDCRMKISFPK-QMMMGPOBSA-N -1 0 294.329 -1.527 10 0 CAAERM CC[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)NC ZINC000689257476 954651743 /nfs/dbraw/zinc/65/17/43/954651743.db2.gz VQCONEAUJLYFSR-YUMQZZPRSA-N -1 0 293.345 -1.106 10 0 CAAERM O=C([O-])C1(C(=O)N[C@H]2CCC(=O)NC2=O)CCOCC1 ZINC000689293895 954652912 /nfs/dbraw/zinc/65/29/12/954652912.db2.gz YNHNBCHZJXWNMU-ZETCQYMHSA-N -1 0 284.268 -1.211 10 0 CAAERM O=C([O-])C1(C(=O)N[C@H]2CCNC2=O)CCOCC1 ZINC000689373085 954658399 /nfs/dbraw/zinc/65/83/99/954658399.db2.gz HSBXHTKRQDSVQI-ZETCQYMHSA-N -1 0 256.258 -1.128 10 0 CAAERM CS(=O)(=O)N1CC[C@H](CNC(=O)COCC(=O)[O-])C1 ZINC000690669901 954674961 /nfs/dbraw/zinc/67/49/61/954674961.db2.gz ZKVVSLSNDCSKOF-MRVPVSSYSA-N -1 0 294.329 -1.515 10 0 CAAERM NC(=O)C[C@@H]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C1 ZINC000690794833 954676684 /nfs/dbraw/zinc/67/66/84/954676684.db2.gz IXGIHOPBKGLCEX-ZETCQYMHSA-N -1 0 281.272 -1.300 10 0 CAAERM NC(=O)N[C@H]1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690805835 954677082 /nfs/dbraw/zinc/67/70/82/954677082.db2.gz PHFMAIWMEBNGHC-CAHLUQPWSA-N -1 0 270.245 -1.515 10 0 CAAERM O=C([O-])C(=O)N1CCN([C@@H]2CCCNC2=O)CC1 ZINC000691627670 954686451 /nfs/dbraw/zinc/68/64/51/954686451.db2.gz XBOONZATTIZYLX-MRVPVSSYSA-N -1 0 255.274 -1.506 10 0 CAAERM CN1C(=O)N=NC1CNC(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000692275476 954694304 /nfs/dbraw/zinc/69/43/04/954694304.db2.gz JVRIGUIDRXIKCY-LURJTMIESA-N -1 0 285.260 -1.484 10 0 CAAERM CNS(=O)(=O)CCNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000693049769 954725856 /nfs/dbraw/zinc/72/58/56/954725856.db2.gz CBMDIJFRIMBOPE-LJGSYFOKSA-N -1 0 279.318 -1.302 10 0 CAAERM CN(C)S(=O)(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693388615 954738258 /nfs/dbraw/zinc/73/82/58/954738258.db2.gz MHJYQUBCSYQLEA-KNVOCYPGSA-N -1 0 279.318 -1.638 10 0 CAAERM C[C@@H](CNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1)S(N)(=O)=O ZINC000693406865 954740280 /nfs/dbraw/zinc/74/02/80/954740280.db2.gz CHCUQPWFKYLYJN-LYFYHCNISA-N -1 0 279.318 -1.174 10 0 CAAERM C[C@H](CNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1)S(N)(=O)=O ZINC000693406867 954739477 /nfs/dbraw/zinc/73/94/77/954739477.db2.gz CHCUQPWFKYLYJN-QYNIQEEDSA-N -1 0 279.318 -1.174 10 0 CAAERM CNS(=O)(=O)CCNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693410310 954741743 /nfs/dbraw/zinc/74/17/43/954741743.db2.gz CBMDIJFRIMBOPE-KNVOCYPGSA-N -1 0 279.318 -1.302 10 0 CAAERM NS(=O)(=O)CCNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693417837 954742331 /nfs/dbraw/zinc/74/23/31/954742331.db2.gz WSALENYKWKJPCG-OLQVQODUSA-N -1 0 265.291 -1.563 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)CCCC(=O)[O-])C[C@@H]1C(N)=O ZINC000693444352 954749449 /nfs/dbraw/zinc/74/94/49/954749449.db2.gz LVKFSXZKGMCUSQ-BQBZGAKWSA-N -1 0 271.273 -1.714 10 0 CAAERM O=C([O-])C1CCN(S(=O)(=O)N[C@H]2CCNC2=O)CC1 ZINC000693909945 954771172 /nfs/dbraw/zinc/77/11/72/954771172.db2.gz YPULUOWSLUYCHC-QMMMGPOBSA-N -1 0 291.329 -1.494 10 0 CAAERM C[C@@H]1CO[C@@H](CO)CN1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694797824 954793546 /nfs/dbraw/zinc/79/35/46/954793546.db2.gz ZYWBQFXLMWABJJ-BBBLOLIVSA-N -1 0 272.301 -1.247 10 0 CAAERM C[C@@H]1CO[C@H](CO)CN1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694797826 954794067 /nfs/dbraw/zinc/79/40/67/954794067.db2.gz ZYWBQFXLMWABJJ-KXUCPTDWSA-N -1 0 272.301 -1.247 10 0 CAAERM CC(C)N(CC(N)=O)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807068 954795180 /nfs/dbraw/zinc/79/51/80/954795180.db2.gz GLMFCVKTYVNQNQ-QMMMGPOBSA-N -1 0 257.290 -1.132 10 0 CAAERM CC(C)N(CC(N)=O)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807066 954795257 /nfs/dbraw/zinc/79/52/57/954795257.db2.gz GLMFCVKTYVNQNQ-MRVPVSSYSA-N -1 0 257.290 -1.132 10 0 CAAERM C[C@H]1C(=O)NCCN1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694802154 954795523 /nfs/dbraw/zinc/79/55/23/954795523.db2.gz DNBPJXSHMXHCML-JGVFFNPUSA-N -1 0 255.274 -1.508 10 0 CAAERM CN(C)C(=O)CN(C)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694805581 954795687 /nfs/dbraw/zinc/79/56/87/954795687.db2.gz AWCPRTKZKZNGGO-MRVPVSSYSA-N -1 0 257.290 -1.308 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCCNC(=O)C2)C1=O ZINC000694803836 954796326 /nfs/dbraw/zinc/79/63/26/954796326.db2.gz OHADCGSZVASJMO-QMMMGPOBSA-N -1 0 255.274 -1.506 10 0 CAAERM CN(Cc1cn(C)nn1)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694919270 954799115 /nfs/dbraw/zinc/79/91/15/954799115.db2.gz ICNDBULVMUADRK-SECBINFHSA-N -1 0 267.289 -1.068 10 0 CAAERM NC(=O)N[C@@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694910672 954799240 /nfs/dbraw/zinc/79/92/40/954799240.db2.gz KSOSYAAVKPYGGF-SFYZADRCSA-N -1 0 270.289 -1.586 10 0 CAAERM NC(=O)N[C@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694910675 954799373 /nfs/dbraw/zinc/79/93/73/954799373.db2.gz KSOSYAAVKPYGGF-YUMQZZPRSA-N -1 0 270.289 -1.586 10 0 CAAERM NC(=O)N[C@@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694910667 954799533 /nfs/dbraw/zinc/79/95/33/954799533.db2.gz KSOSYAAVKPYGGF-HTQZYQBOSA-N -1 0 270.289 -1.586 10 0 CAAERM O=C([O-])COCCNC(=O)N1CCOC[C@@H]1CCO ZINC000694872420 954800414 /nfs/dbraw/zinc/80/04/14/954800414.db2.gz CFQJZJZXTUFFDC-VIFPVBQESA-N -1 0 276.289 -1.120 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CC[C@@H](O)[C@@H](CO)C2)C1=O ZINC000694959580 954800864 /nfs/dbraw/zinc/80/08/64/954800864.db2.gz QFHCWZIOVKJWIA-KXUCPTDWSA-N -1 0 272.301 -1.653 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCOC[C@@H](O)C2)C1=O ZINC000694958583 954801996 /nfs/dbraw/zinc/80/19/96/954801996.db2.gz KRGUQVCSSYAYDZ-IUCAKERBSA-N -1 0 258.274 -1.635 10 0 CAAERM C[C@]1(CO)C[C@@H](O)CN1C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000698211225 954840674 /nfs/dbraw/zinc/84/06/74/954840674.db2.gz IJZMMXVFTIXFLS-AZTOOPQRSA-N -1 0 272.257 -1.440 10 0 CAAERM C[C@@]1(CO)C[C@H](O)CN1C(=O)c1cn(CC(=O)[O-])nn1 ZINC000698205822 954841342 /nfs/dbraw/zinc/84/13/42/954841342.db2.gz ZNTYDZIMHSNHRW-CPCISQLKSA-N -1 0 284.272 -1.680 10 0 CAAERM NS(=O)(=O)N1CCC(N2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000698647733 954845925 /nfs/dbraw/zinc/84/59/25/954845925.db2.gz WDQIGXUCIPRDHE-ZETCQYMHSA-N -1 0 291.329 -1.413 10 0 CAAERM CN1CCOC[C@@H]1CNC(=O)NCCOCC(=O)[O-] ZINC000700168028 954860849 /nfs/dbraw/zinc/86/08/49/954860849.db2.gz LZTCWTRIFMIDCM-VIFPVBQESA-N -1 0 275.305 -1.283 10 0 CAAERM CN1CCOC[C@@H]1CNC(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000700219905 954863596 /nfs/dbraw/zinc/86/35/96/954863596.db2.gz VTCALTNXHXHAPI-IONNQARKSA-N -1 0 271.273 -1.337 10 0 CAAERM NC(=O)N[C@H]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C1 ZINC000700636614 954868906 /nfs/dbraw/zinc/86/89/06/954868906.db2.gz XQEAIGSPUOSZAZ-LURJTMIESA-N -1 0 282.260 -1.755 10 0 CAAERM CC(C)(C(=O)[O-])C(=O)N1CCN(CC(N)=O)CC1 ZINC000700776973 954874249 /nfs/dbraw/zinc/87/42/49/954874249.db2.gz MDTWMYKITGXEDM-UHFFFAOYSA-N -1 0 257.290 -1.273 10 0 CAAERM C[C@@H]1CN([C@H]2CCN(CC(=O)[O-])C2=O)C[C@H](CO)O1 ZINC000702144854 954894229 /nfs/dbraw/zinc/89/42/29/954894229.db2.gz JCDMEYZAXSWQTB-BBBLOLIVSA-N -1 0 272.301 -1.247 10 0 CAAERM CC(=O)N[C@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000702141869 954894864 /nfs/dbraw/zinc/89/48/64/954894864.db2.gz RPRMIIVURVOUQD-UWVGGRQHSA-N -1 0 269.301 -1.118 10 0 CAAERM C[C@@H]1CN([C@@H]2CCN(CC(=O)[O-])C2=O)C[C@@H](CO)O1 ZINC000702144876 954894988 /nfs/dbraw/zinc/89/49/88/954894988.db2.gz JCDMEYZAXSWQTB-KXUCPTDWSA-N -1 0 272.301 -1.247 10 0 CAAERM C[C@@H]1CN([C@@H]2CCN(CC(=O)[O-])C2=O)C[C@H](CO)O1 ZINC000702144878 954895359 /nfs/dbraw/zinc/89/53/59/954895359.db2.gz JCDMEYZAXSWQTB-OPRDCNLKSA-N -1 0 272.301 -1.247 10 0 CAAERM CC(=O)N[C@@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000702141867 954895488 /nfs/dbraw/zinc/89/54/88/954895488.db2.gz RPRMIIVURVOUQD-NXEZZACHSA-N -1 0 269.301 -1.118 10 0 CAAERM C[C@H](CNC(=O)N1CC(NS(C)(=O)=O)C1)C(=O)[O-] ZINC000702957345 954907403 /nfs/dbraw/zinc/90/74/03/954907403.db2.gz AKMCLQSSKJRWDL-ZCFIWIBFSA-N -1 0 279.318 -1.350 10 0 CAAERM CN1CCC[C@@H](NC(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1=O ZINC000704388977 954924591 /nfs/dbraw/zinc/92/45/91/954924591.db2.gz WXZALXONUJCKOO-SVRRBLITSA-N -1 0 269.257 -1.047 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N2C[C@H](CO)[C@H](CO)C2)nn1 ZINC000704422318 954924664 /nfs/dbraw/zinc/92/46/64/954924664.db2.gz XNQATOFUMMSMJC-OCAPTIKFSA-N -1 0 284.272 -1.965 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)nn1 ZINC000704417290 954925291 /nfs/dbraw/zinc/92/52/91/954925291.db2.gz XNQATOFUMMSMJC-YUMQZZPRSA-N -1 0 284.272 -1.965 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N2C[C@H](CO)[C@H](CO)C2)C1 ZINC000704418542 954925381 /nfs/dbraw/zinc/92/53/81/954925381.db2.gz DZLZREMAQRUJHJ-OOZYFLPDSA-N -1 0 272.257 -1.725 10 0 CAAERM COC[C@H]1CN(CCS(=O)(=O)CC(=O)[O-])CCO1 ZINC000705839054 954939398 /nfs/dbraw/zinc/93/93/98/954939398.db2.gz AIQWUVIEOQTRTM-SECBINFHSA-N -1 0 281.330 -1.167 10 0 CAAERM C[C@@H](C(=O)[O-])C(=O)N1CC(NS(C)(=O)=O)C1 ZINC000705754109 954940374 /nfs/dbraw/zinc/94/03/74/954940374.db2.gz HIBLXWHOXVIZAT-RXMQYKEDSA-N -1 0 250.276 -1.533 10 0 CAAERM NC(=O)CN1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1 ZINC000705997546 954942886 /nfs/dbraw/zinc/94/28/86/954942886.db2.gz SHZYCZRWXJMLKM-DTWKUNHWSA-N -1 0 269.301 -1.273 10 0 CAAERM C[C@H](CNC(=O)N1CC[C@@H](S(N)(=O)=O)C1)C(=O)[O-] ZINC000707257380 954963031 /nfs/dbraw/zinc/96/30/31/954963031.db2.gz LBMMORXIAMJRMI-RNFRBKRXSA-N -1 0 279.318 -1.221 10 0 CAAERM C[C@H](CNC(=O)N1CC[C@H](S(N)(=O)=O)C1)C(=O)[O-] ZINC000707257382 954963870 /nfs/dbraw/zinc/96/38/70/954963870.db2.gz LBMMORXIAMJRMI-RQJHMYQMSA-N -1 0 279.318 -1.221 10 0 CAAERM C[C@H]1CC(=O)NCCN1C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000707318358 954966154 /nfs/dbraw/zinc/96/61/54/954966154.db2.gz HDTQKRDDZAFXGH-XPUUQOCRSA-N -1 0 269.257 -1.047 10 0 CAAERM C[C@H]1CN(CCS(=O)(=O)CC(=O)[O-])CCS1(=O)=O ZINC000707365949 954966893 /nfs/dbraw/zinc/96/68/93/954966893.db2.gz JEMRPBMPVIYAKK-QMMMGPOBSA-N -1 0 299.370 -1.395 10 0 CAAERM C[C@H]1CC(=O)NCCN1C(=O)c1cn(CC(=O)[O-])nn1 ZINC000707317842 954967174 /nfs/dbraw/zinc/96/71/74/954967174.db2.gz BTJMFVDVWOEQNB-ZETCQYMHSA-N -1 0 281.272 -1.287 10 0 CAAERM C[C@H]1CN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)CCS1(=O)=O ZINC000707488171 954973877 /nfs/dbraw/zinc/97/38/77/954973877.db2.gz WWSZTNBXIHUXEY-XPUUQOCRSA-N -1 0 290.297 -1.139 10 0 CAAERM C[C@H](CC(=O)[O-])NC(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000707497715 954974200 /nfs/dbraw/zinc/97/42/00/954974200.db2.gz PTSYZFCLWDWATQ-RQJHMYQMSA-N -1 0 279.318 -1.078 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C1 ZINC000707482866 954974216 /nfs/dbraw/zinc/97/42/16/954974216.db2.gz STQUTBPFFORWRT-BWZBUEFSSA-N -1 0 276.314 -1.013 10 0 CAAERM C[C@@H](CC(=O)[O-])NC(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000707497689 954974233 /nfs/dbraw/zinc/97/42/33/954974233.db2.gz PTSYZFCLWDWATQ-NKWVEPMBSA-N -1 0 279.318 -1.078 10 0 CAAERM C[C@H]1CN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)CCS1(=O)=O ZINC000707488166 954974467 /nfs/dbraw/zinc/97/44/67/954974467.db2.gz WWSZTNBXIHUXEY-POYBYMJQSA-N -1 0 290.297 -1.139 10 0 CAAERM NS(=O)(=O)[C@@H]1CCCN(C(=O)NCCC(=O)[O-])C1 ZINC000707502747 954975079 /nfs/dbraw/zinc/97/50/79/954975079.db2.gz XWIVERKVGWXNON-SSDOTTSWSA-N -1 0 279.318 -1.076 10 0 CAAERM CC[C@H](NC(C)=O)C(=O)N1CCN(C(=O)C(=O)[O-])CC1 ZINC000708017337 954991301 /nfs/dbraw/zinc/99/13/01/954991301.db2.gz TWFKWSBKKPWVCW-VIFPVBQESA-N -1 0 285.300 -1.344 10 0 CAAERM CN(C(=O)[C@@H]1CC(C(=O)[O-])=NO1)[C@@H]1COC[C@H]1O ZINC000708650961 955001590 /nfs/dbraw/zinc/00/15/90/955001590.db2.gz IKEBGUGAAVOLPA-PRJMDXOYSA-N -1 0 258.230 -1.566 10 0 CAAERM CN(C(=O)c1cn(CC(=O)[O-])nn1)[C@@H]1COC[C@H]1O ZINC000708650703 955002417 /nfs/dbraw/zinc/00/24/17/955002417.db2.gz FGFHITOCKWXSJC-HTQZYQBOSA-N -1 0 270.245 -1.806 10 0 CAAERM COCC(COC)S(=O)(=O)N1CCOC[C@H]1C(=O)[O-] ZINC000711215443 955035278 /nfs/dbraw/zinc/03/52/78/955035278.db2.gz CUBDJSYXZHVIFJ-VIFPVBQESA-N -1 0 297.329 -1.237 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)[C@H](C)NC(N)=O)CCO1 ZINC000711509866 955039714 /nfs/dbraw/zinc/03/97/14/955039714.db2.gz SIKNYTXQWVADLW-WRWORJQWSA-N -1 0 289.288 -1.628 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)[C@@H]2COCCO2)CCO1 ZINC000711510382 955042039 /nfs/dbraw/zinc/04/20/39/955042039.db2.gz XOAVPPQPAOGADP-JOYOIKCWSA-N -1 0 289.284 -1.270 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)[C@H]2COCCO2)CCO1 ZINC000711510380 955043411 /nfs/dbraw/zinc/04/34/11/955043411.db2.gz XOAVPPQPAOGADP-BXKDBHETSA-N -1 0 289.284 -1.270 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(Cc2nnnn2C)CCO1 ZINC000711545319 955048284 /nfs/dbraw/zinc/04/82/84/955048284.db2.gz JVRQUPIPGHPFIR-JTQLQIEISA-N -1 0 271.277 -1.488 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(c2nnnn2C)CCO1 ZINC000711547399 955051593 /nfs/dbraw/zinc/05/15/93/955051593.db2.gz XOIABBYUQXKJAG-SECBINFHSA-N -1 0 257.250 -1.484 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(c2nnnn2C)CCO1 ZINC000711547400 955051846 /nfs/dbraw/zinc/05/18/46/955051846.db2.gz XOIABBYUQXKJAG-VIFPVBQESA-N -1 0 257.250 -1.484 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)c2cnn(C)n2)CCO1 ZINC000711558076 955053195 /nfs/dbraw/zinc/05/31/95/955053195.db2.gz UIFPVIWHCDNGLU-LLVKDONJSA-N -1 0 284.272 -1.243 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(S(C)(=O)=O)CCO1 ZINC000711572266 955053768 /nfs/dbraw/zinc/05/37/68/955053768.db2.gz WSCCKPNXTHYDTC-QMMMGPOBSA-N -1 0 253.276 -1.252 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)[C@H]2CCC(=O)N2)CCO1 ZINC000711564581 955054649 /nfs/dbraw/zinc/05/46/49/955054649.db2.gz JKOWIIFHGYBWDV-PRHODGIISA-N -1 0 286.284 -1.406 10 0 CAAERM Cc1ccc(S(=O)(=O)NC[C@](C)(O)C(=O)[O-])nn1 ZINC000711620067 955056276 /nfs/dbraw/zinc/05/62/76/955056276.db2.gz DJQMZTQAVGVJQQ-VIFPVBQESA-N -1 0 275.286 -1.101 10 0 CAAERM C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000711676269 955058121 /nfs/dbraw/zinc/05/81/21/955058121.db2.gz TZJCPWSSWKYRNB-DTLFHODZSA-N -1 0 290.297 -1.235 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@@H]1CCC(=O)N(C)C1=O ZINC000713207009 955076596 /nfs/dbraw/zinc/07/65/96/955076596.db2.gz PFTWAEKVTTWLDL-VDTYLAMSSA-N -1 0 258.230 -1.650 10 0 CAAERM CNC(=O)CN1CCN(C(=O)[C@@H](OC)C(=O)[O-])CC1 ZINC000713210337 955076827 /nfs/dbraw/zinc/07/68/27/955076827.db2.gz PEQUBVXLUVYULK-SECBINFHSA-N -1 0 273.289 -2.024 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCN2C(=O)NC[C@@H]2C1 ZINC000713207667 955076899 /nfs/dbraw/zinc/07/68/99/955076899.db2.gz SCSITRRMCZQXBN-RNFRBKRXSA-N -1 0 257.246 -1.678 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCN2C(=O)NC[C@@H]2C1 ZINC000713207671 955077240 /nfs/dbraw/zinc/07/72/40/955077240.db2.gz SCSITRRMCZQXBN-RQJHMYQMSA-N -1 0 257.246 -1.678 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@H]1CCC(=O)N(C)C1=O ZINC000713207006 955077401 /nfs/dbraw/zinc/07/74/01/955077401.db2.gz PFTWAEKVTTWLDL-CAHLUQPWSA-N -1 0 258.230 -1.650 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCCS(=O)(=O)CC1 ZINC000713217815 955078082 /nfs/dbraw/zinc/07/80/82/955078082.db2.gz QWKFCPZJVXQCAS-SSDOTTSWSA-N -1 0 265.287 -1.267 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC1CCS(=O)(=O)CC1 ZINC000713217696 955078960 /nfs/dbraw/zinc/07/89/60/955078960.db2.gz PVGUHRURFJVUGN-ZETCQYMHSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1C[C@](C)(CO)[C@](C)(CO)C1 ZINC000713216047 955079003 /nfs/dbraw/zinc/07/90/03/955079003.db2.gz JHGIKZSVFYTWSE-FXAINCCUSA-N -1 0 275.301 -1.075 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCS(=O)(=O)C[C@H]1C ZINC000713216894 955079053 /nfs/dbraw/zinc/07/90/53/955079053.db2.gz MRYFMAWBJXNOOR-RQJHMYQMSA-N -1 0 265.287 -1.269 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000713223786 955079415 /nfs/dbraw/zinc/07/94/15/955079415.db2.gz KMNMZWLFQTUPPU-JGVFFNPUSA-N -1 0 294.329 -1.422 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCN1C(=O)CCC1=O ZINC000713223215 955079434 /nfs/dbraw/zinc/07/94/34/955079434.db2.gz DWOKFVCQJSMKTD-QMMMGPOBSA-N -1 0 258.230 -1.649 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1CCCS1(=O)=O ZINC000713218398 955080243 /nfs/dbraw/zinc/08/02/43/955080243.db2.gz SWBACNXXGROMQP-RNFRBKRXSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 ZINC000713224360 955080967 /nfs/dbraw/zinc/08/09/67/955080967.db2.gz NFSQNCSMTDTUDH-JGVFFNPUSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCN1CCCS1(=O)=O ZINC000713233372 955081045 /nfs/dbraw/zinc/08/10/45/955081045.db2.gz GMJPPMPGNHIIBN-ZETCQYMHSA-N -1 0 280.302 -1.762 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCCN1CCOCC1 ZINC000713238835 955082686 /nfs/dbraw/zinc/08/26/86/955082686.db2.gz FKQADTJBVXNIMO-VIFPVBQESA-N -1 0 260.290 -1.076 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCCN1CCOCC1 ZINC000713238834 955082887 /nfs/dbraw/zinc/08/28/87/955082887.db2.gz FKQADTJBVXNIMO-SECBINFHSA-N -1 0 260.290 -1.076 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@H](C)CN1CCOCC1 ZINC000713242605 955084239 /nfs/dbraw/zinc/08/42/39/955084239.db2.gz UVPQKUOIIRFNSI-RKDXNWHRSA-N -1 0 260.290 -1.077 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@@H](C)CN1CCOCC1 ZINC000713242600 955084313 /nfs/dbraw/zinc/08/43/13/955084313.db2.gz UVPQKUOIIRFNSI-DTWKUNHWSA-N -1 0 260.290 -1.077 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000713250244 955086881 /nfs/dbraw/zinc/08/68/81/955086881.db2.gz GUJBNWQQVURWOT-JGVFFNPUSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCC(S(N)(=O)=O)CC1 ZINC000713252996 955086953 /nfs/dbraw/zinc/08/69/53/955086953.db2.gz NUPYYMJAWDKSAJ-ZETCQYMHSA-N -1 0 280.302 -1.635 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000713258766 955087933 /nfs/dbraw/zinc/08/79/33/955087933.db2.gz GPMDQMVYHRSTOM-JKUQZMGJSA-N -1 0 256.214 -2.183 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000713258768 955088819 /nfs/dbraw/zinc/08/88/19/955088819.db2.gz GPMDQMVYHRSTOM-NGJCXOISSA-N -1 0 256.214 -2.183 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCC1(S(N)(=O)=O)CC1 ZINC000713987319 955099850 /nfs/dbraw/zinc/09/98/50/955099850.db2.gz GQJNJOAYYNPWHW-RXMQYKEDSA-N -1 0 266.275 -1.977 10 0 CAAERM CS(=O)(=O)[C@H]1C[C@H](NC(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000714251376 955102798 /nfs/dbraw/zinc/10/27/98/955102798.db2.gz RJQNGFPOPVQPAW-HAFWLYHUSA-N -1 0 290.297 -1.092 10 0 CAAERM COC(=O)C1(O)CN(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C1 ZINC000714452291 955105645 /nfs/dbraw/zinc/10/56/45/955105645.db2.gz YWKHMDKQORISNK-LJGSYFOKSA-N -1 0 272.257 -1.221 10 0 CAAERM COC(=O)C1(O)CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000714414860 955106052 /nfs/dbraw/zinc/10/60/52/955106052.db2.gz VNMMCUGLHQXMDQ-NKWVEPMBSA-N -1 0 257.242 -1.157 10 0 CAAERM COC(=O)C1(O)CN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000714458161 955107320 /nfs/dbraw/zinc/10/73/20/955107320.db2.gz LZZBLCGKLGMHTM-ZCFIWIBFSA-N -1 0 272.213 -2.038 10 0 CAAERM COC(=O)C1(O)CN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000714458084 955108085 /nfs/dbraw/zinc/10/80/85/955108085.db2.gz LZZBLCGKLGMHTM-LURJTMIESA-N -1 0 272.213 -2.038 10 0 CAAERM COC(=O)C1(O)CN(C(=O)NCCCC(=O)[O-])C1 ZINC000714511985 955108267 /nfs/dbraw/zinc/10/82/67/955108267.db2.gz RQJJGCPXPDGXCH-UHFFFAOYSA-N -1 0 260.246 -1.220 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@H](C)NC(N)=O ZINC000715734331 955115299 /nfs/dbraw/zinc/11/52/99/955115299.db2.gz TYSHZPTXYNRBFZ-LURJTMIESA-N -1 0 275.261 -1.481 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@@H](C)S(C)(=O)=O ZINC000715745807 955116660 /nfs/dbraw/zinc/11/66/60/955116660.db2.gz QLPZERJTOFRBEO-SSDOTTSWSA-N -1 0 295.313 -1.104 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)c1cnn(C)n1 ZINC000715794244 955119889 /nfs/dbraw/zinc/11/98/89/955119889.db2.gz ACCGBWUSXMCKQM-UHFFFAOYSA-N -1 0 270.245 -1.095 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@@H]1CCC(=O)N1 ZINC000715806434 955121480 /nfs/dbraw/zinc/12/14/80/955121480.db2.gz IGRPDKVEOQZJBL-ZETCQYMHSA-N -1 0 272.257 -1.259 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)CNC(C)=O ZINC000715802216 955121864 /nfs/dbraw/zinc/12/18/64/955121864.db2.gz WNKAMIHTCCRPRG-UHFFFAOYSA-N -1 0 260.246 -1.401 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N[C@]23C[C@H]2COC3)nn1 ZINC000718004305 955151442 /nfs/dbraw/zinc/15/14/42/955151442.db2.gz BRMMCVZTBIPPSH-WKEGUHRASA-N -1 0 252.230 -1.119 10 0 CAAERM NC(=O)CC1CC(NC(=O)c2cn(CC(=O)[O-])nn2)C1 ZINC000718421788 955157435 /nfs/dbraw/zinc/15/74/35/955157435.db2.gz QOLLSNCDDLMIED-UHFFFAOYSA-N -1 0 281.272 -1.254 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)C1(C(=O)[O-])CCC1 ZINC000719716466 955171939 /nfs/dbraw/zinc/17/19/39/955171939.db2.gz QORXAIDOKITHMI-UHFFFAOYSA-N -1 0 264.303 -1.012 10 0 CAAERM C[C@@H](CNC(=O)N(C)CCS(N)(=O)=O)C(=O)[O-] ZINC000719722149 955171376 /nfs/dbraw/zinc/17/13/76/955171376.db2.gz DFEDXRAZGAYLOG-LURJTMIESA-N -1 0 267.307 -1.363 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)[C@@H]1CC[C@H]1C(=O)[O-] ZINC000719701876 955171888 /nfs/dbraw/zinc/17/18/88/955171888.db2.gz LQFWEIKKWYSIFZ-RNFRBKRXSA-N -1 0 264.303 -1.156 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000719716521 955171992 /nfs/dbraw/zinc/17/19/92/955171992.db2.gz UQLHTLCRPWPCIV-LURJTMIESA-N -1 0 279.274 -2.037 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@]1(OC)CCS(=O)(=O)C1 ZINC000720863206 955183601 /nfs/dbraw/zinc/18/36/01/955183601.db2.gz SXLIEEBQAWBVDC-OIBJUYFYSA-N -1 0 295.313 -1.594 10 0 CAAERM CO[C@@]1(CNC(=O)COCC(=O)[O-])CCS(=O)(=O)C1 ZINC000720932813 955183606 /nfs/dbraw/zinc/18/36/06/955183606.db2.gz CDXAQLNEWTYNDH-SNVBAGLBSA-N -1 0 295.313 -1.593 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@]1(OC)CCS(=O)(=O)C1 ZINC000720863205 955183664 /nfs/dbraw/zinc/18/36/64/955183664.db2.gz SXLIEEBQAWBVDC-GMSGAONNSA-N -1 0 295.313 -1.594 10 0 CAAERM CNC(=O)N1CCN([C@H]2CCN(CC(=O)[O-])C2=O)CC1 ZINC000721625985 955188722 /nfs/dbraw/zinc/18/87/22/955188722.db2.gz KSHDTJNHMVANMX-VIFPVBQESA-N -1 0 284.316 -1.371 10 0 CAAERM CNC(=O)N1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)CC1 ZINC000721625983 955188754 /nfs/dbraw/zinc/18/87/54/955188754.db2.gz KSHDTJNHMVANMX-SECBINFHSA-N -1 0 284.316 -1.371 10 0 CAAERM CNC(=O)N1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)CC1 ZINC000721651760 955188920 /nfs/dbraw/zinc/18/89/20/955188920.db2.gz CXJOJMIIKNFAES-MRVPVSSYSA-N -1 0 284.272 -1.301 10 0 CAAERM O=C([O-])COCC(=O)NCCS(=O)(=O)N1CCCC1 ZINC000721953504 955192518 /nfs/dbraw/zinc/19/25/18/955192518.db2.gz LSYIDCDKXGBYJC-UHFFFAOYSA-N -1 0 294.329 -1.371 10 0 CAAERM CO[C@@H]1CCOC[C@H]1NC(=O)c1cn(CC(=O)[O-])nn1 ZINC000724891234 955213343 /nfs/dbraw/zinc/21/33/43/955213343.db2.gz DPSPHNQSEFHBPA-RKDXNWHRSA-N -1 0 284.272 -1.104 10 0 CAAERM Cn1ncc(C(=O)N2CCO[C@H](C(=O)[O-])C2)c1N ZINC000725163955 955215366 /nfs/dbraw/zinc/21/53/66/955215366.db2.gz XMNGDJFPLBBWPQ-ZETCQYMHSA-N -1 0 254.246 -1.072 10 0 CAAERM CN1CCN(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)CC1 ZINC000725346174 955215377 /nfs/dbraw/zinc/21/53/77/955215377.db2.gz MNBGGBGGOUDZOC-SECBINFHSA-N -1 0 277.346 -1.115 10 0 CAAERM CN1CCN(CCS(=O)(=O)CC(=O)[O-])C[C@@H]1CO ZINC000687594006 968879429 /nfs/dbraw/zinc/87/94/29/968879429.db2.gz ATILHWQMDQWKLA-SECBINFHSA-N -1 0 280.346 -1.906 10 0 CAAERM CN1C[C@H](NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])CC1=O ZINC000689214358 968891547 /nfs/dbraw/zinc/89/15/47/968891547.db2.gz QFFQJNZTNAFAIT-SFYZADRCSA-N -1 0 291.329 -1.400 10 0 CAAERM COCC[C@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689222425 968891856 /nfs/dbraw/zinc/89/18/56/968891856.db2.gz LEBYISNWXYAPDM-BDAKNGLRSA-N -1 0 296.345 -1.233 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@H]1CCNC1=O ZINC000689256648 968893844 /nfs/dbraw/zinc/89/38/44/968893844.db2.gz OMPXXMGETVFGHS-BQBZGAKWSA-N -1 0 277.302 -1.742 10 0 CAAERM CN1C[C@H](NC(=O)C2(C(=O)[O-])CCOCC2)C(=O)N1 ZINC000689321024 968895403 /nfs/dbraw/zinc/89/54/03/968895403.db2.gz VWQARMHLBKTZND-ZETCQYMHSA-N -1 0 271.273 -1.671 10 0 CAAERM NC(=O)C[C@H]1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690791896 968903748 /nfs/dbraw/zinc/90/37/48/968903748.db2.gz CKPJTGOGDWCFGY-HTRCEHHLSA-N -1 0 269.257 -1.060 10 0 CAAERM NC(=O)C[C@H]1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690791902 968904385 /nfs/dbraw/zinc/90/43/85/968904385.db2.gz CKPJTGOGDWCFGY-SVRRBLITSA-N -1 0 269.257 -1.060 10 0 CAAERM NC(=O)C[C@@H]1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690791904 968904493 /nfs/dbraw/zinc/90/44/93/968904493.db2.gz CKPJTGOGDWCFGY-XPUUQOCRSA-N -1 0 269.257 -1.060 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)C2(C(=O)[O-])CCC2)C[C@@H]1C(N)=O ZINC000693377451 968927734 /nfs/dbraw/zinc/92/77/34/968927734.db2.gz CRTNUHYKVFPIGG-BQBZGAKWSA-N -1 0 283.284 -1.714 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](NC(=O)N2C[C@H](CO)[C@H](O)C2)C1 ZINC000693415167 968930014 /nfs/dbraw/zinc/93/00/14/968930014.db2.gz ITNAZIWTRTYQSY-LURQLKTLSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](NC(=O)N2C[C@H](O)[C@H](CO)C2)C1 ZINC000693415169 968930023 /nfs/dbraw/zinc/93/00/23/968930023.db2.gz ITNAZIWTRTYQSY-MAUMQABQSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCN3C(=O)NC[C@H]3C2)C1=O ZINC000694765527 968946833 /nfs/dbraw/zinc/94/68/33/968946833.db2.gz MQYMHISIOLDHCT-DTWKUNHWSA-N -1 0 282.300 -1.619 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCN3C(=O)NC[C@H]3C2)C1=O ZINC000694765531 968946863 /nfs/dbraw/zinc/94/68/63/968946863.db2.gz MQYMHISIOLDHCT-IUCAKERBSA-N -1 0 282.300 -1.619 10 0 CAAERM CN1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)CC1=O ZINC000694804591 968951211 /nfs/dbraw/zinc/95/12/11/968951211.db2.gz TXTBNBRXUZZOHU-MRVPVSSYSA-N -1 0 255.274 -1.554 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCC(CO)(CO)C2)C1=O ZINC000694905018 968953864 /nfs/dbraw/zinc/95/38/64/968953864.db2.gz DXJNRSPUXRGNBH-VIFPVBQESA-N -1 0 272.301 -1.651 10 0 CAAERM Cn1nnc(C(=O)N2CCN(C(=O)C(=O)[O-])CC2)n1 ZINC000697210457 968962614 /nfs/dbraw/zinc/96/26/14/968962614.db2.gz CCWMNXFZDIPDHI-UHFFFAOYSA-N -1 0 268.233 -2.421 10 0 CAAERM CC[C@@H](NC(=O)[C@@H]1CC(C(=O)[O-])=NO1)C(=O)NC ZINC000697889747 968968163 /nfs/dbraw/zinc/96/81/63/968968163.db2.gz LLWODNXQKRZVNR-VDTYLAMSSA-N -1 0 257.246 -1.143 10 0 CAAERM CC[C@H](NC(=O)[C@@H]1CC(C(=O)[O-])=NO1)C(=O)NC ZINC000697889744 968968264 /nfs/dbraw/zinc/96/82/64/968968264.db2.gz LLWODNXQKRZVNR-FSPLSTOPSA-N -1 0 257.246 -1.143 10 0 CAAERM Cn1nnc(CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])n1 ZINC000701734638 968987211 /nfs/dbraw/zinc/98/72/11/968987211.db2.gz OJTRXLGTZPVKDW-LURJTMIESA-N -1 0 290.305 -1.907 10 0 CAAERM C[C@H]1CC(=O)NCCN1CCS(=O)(=O)CC(=O)[O-] ZINC000707298809 969021908 /nfs/dbraw/zinc/02/19/08/969021908.db2.gz RJRKPTUKGCSMKD-QMMMGPOBSA-N -1 0 278.330 -1.304 10 0 CAAERM O=C([O-])C1=NO[C@@H](C(=O)N2CC(n3cncn3)C2)C1 ZINC000707483922 969025378 /nfs/dbraw/zinc/02/53/78/969025378.db2.gz ZYPRYUJKXKGWHZ-MRVPVSSYSA-N -1 0 265.229 -1.109 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000707488222 969025565 /nfs/dbraw/zinc/02/55/65/969025565.db2.gz XRFRHIBUACZBJP-WDSKDSINSA-N -1 0 250.276 -1.404 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)COCC(=O)[O-])C1 ZINC000707472188 969025634 /nfs/dbraw/zinc/02/56/34/969025634.db2.gz APWGEQAOPQUXQR-ZCFIWIBFSA-N -1 0 266.275 -2.023 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)CN(C)C(C)=O)CCO1 ZINC000711508950 969052767 /nfs/dbraw/zinc/05/27/67/969052767.db2.gz HZQMGSVPDGVTRX-LBPRGKRZSA-N -1 0 288.300 -1.207 10 0 CAAERM CNS(=O)(=O)N1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711569361 969058732 /nfs/dbraw/zinc/05/87/32/969058732.db2.gz IQPNYIABSVOYPH-QMMMGPOBSA-N -1 0 268.291 -1.747 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(S(=O)(=O)N(C)C)CCO1 ZINC000711570207 969059025 /nfs/dbraw/zinc/05/90/25/969059025.db2.gz RNZXZGBTHGHADB-SECBINFHSA-N -1 0 282.318 -1.405 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCN(CC(=O)N(C)C)CC1 ZINC000713206879 969066827 /nfs/dbraw/zinc/06/68/27/969066827.db2.gz FVRFSBHNUIWQQO-SNVBAGLBSA-N -1 0 287.316 -1.682 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000713226029 969067776 /nfs/dbraw/zinc/06/77/76/969067776.db2.gz WCIXWIVMYKTOFN-RQJHMYQMSA-N -1 0 280.302 -1.764 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000713226026 969067782 /nfs/dbraw/zinc/06/77/82/969067782.db2.gz WCIXWIVMYKTOFN-NKWVEPMBSA-N -1 0 280.302 -1.764 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000713218350 969067916 /nfs/dbraw/zinc/06/79/16/969067916.db2.gz SKIOLSUBXFXVCX-HZGVNTEJSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000713218352 969067959 /nfs/dbraw/zinc/06/79/59/969067959.db2.gz SKIOLSUBXFXVCX-MUWHJKNJSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCCS(N)(=O)=O ZINC000713218428 969068170 /nfs/dbraw/zinc/06/81/70/969068170.db2.gz TXYGGCOKLMEZDY-RXMQYKEDSA-N -1 0 254.264 -2.119 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000713218353 969068310 /nfs/dbraw/zinc/06/83/10/969068310.db2.gz SKIOLSUBXFXVCX-RCOVLWMOSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCCC[C@H]1CS(N)(=O)=O ZINC000713241314 969068906 /nfs/dbraw/zinc/06/89/06/969068906.db2.gz NZTYGKAAGRZNOA-YUMQZZPRSA-N -1 0 294.329 -1.244 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCCC[C@@H]1CS(N)(=O)=O ZINC000713241311 969069061 /nfs/dbraw/zinc/06/90/61/969069061.db2.gz NZTYGKAAGRZNOA-SFYZADRCSA-N -1 0 294.329 -1.244 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000713262009 969071881 /nfs/dbraw/zinc/07/18/81/969071881.db2.gz ZZWCBEZGEYXULX-YUMQZZPRSA-N -1 0 294.329 -1.516 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCCN(C)S(C)(=O)=O ZINC000713282404 969072766 /nfs/dbraw/zinc/07/27/66/969072766.db2.gz VSXQZLFAPFPGQK-SSDOTTSWSA-N -1 0 282.318 -1.516 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@@H]1CCC(=O)NC1 ZINC000715777516 969084761 /nfs/dbraw/zinc/08/47/61/969084761.db2.gz SAXJIFDMBOZZDS-MRVPVSSYSA-N -1 0 286.284 -1.011 10 0 CAAERM NC(=O)CC1CC(NC(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000718419554 969100806 /nfs/dbraw/zinc/10/08/06/969100806.db2.gz BGDCPMCAPNVPGO-QIECLKSESA-N -1 0 269.257 -1.014 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000719711676 969107363 /nfs/dbraw/zinc/10/73/63/969107363.db2.gz KLKXCDFOEISPNJ-LJGSYFOKSA-N -1 0 279.318 -1.221 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)CCCCC(=O)[O-] ZINC000720582752 969109805 /nfs/dbraw/zinc/10/98/05/969109805.db2.gz AHNAHCAMNLKMNK-UHFFFAOYSA-N -1 0 287.316 -1.048 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)CCCC(=O)[O-] ZINC000720582911 969110507 /nfs/dbraw/zinc/11/05/07/969110507.db2.gz FZIXVWLDJJVECA-UHFFFAOYSA-N -1 0 273.289 -1.438 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCS(=O)(=O)N1CCCC1 ZINC000721941379 969117570 /nfs/dbraw/zinc/11/75/70/969117570.db2.gz IYWSHSOYBMXWNT-MRVPVSSYSA-N -1 0 294.329 -1.372 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1CCN(C)[C@H](CO)C1 ZINC000687590403 976149434 /nfs/dbraw/zinc/14/94/34/976149434.db2.gz OJDFICOOLWNMRK-VIFPVBQESA-N -1 0 295.361 -1.754 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@H](CO)C(=O)[O-] ZINC000688559163 976184624 /nfs/dbraw/zinc/18/46/24/976184624.db2.gz UJWYLFHVYHUSMH-SSDOTTSWSA-N -1 0 271.291 -1.987 10 0 CAAERM COCC(COC)S(=O)(=O)NC[C@@H](O)CC(=O)[O-] ZINC000688607913 976188874 /nfs/dbraw/zinc/18/88/74/976188874.db2.gz YBBYFQFEZIZIRV-ZETCQYMHSA-N -1 0 285.318 -1.597 10 0 CAAERM COCC(COC)S(=O)(=O)NC[C@H](O)CC(=O)[O-] ZINC000688607912 976188933 /nfs/dbraw/zinc/18/89/33/976188933.db2.gz YBBYFQFEZIZIRV-SSDOTTSWSA-N -1 0 285.318 -1.597 10 0 CAAERM COCC(COC)S(=O)(=O)N1CC[C@](O)(C(=O)[O-])C1 ZINC000688601728 976189071 /nfs/dbraw/zinc/18/90/71/976189071.db2.gz QZJLTADNLYBFRP-SNVBAGLBSA-N -1 0 297.329 -1.501 10 0 CAAERM CN1CCN(C(=O)Cn2cc(C(=O)[O-])nn2)CCC1=O ZINC000688974594 976198834 /nfs/dbraw/zinc/19/88/34/976198834.db2.gz ZWFRBKXRXXGBHB-UHFFFAOYSA-N -1 0 281.272 -1.333 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N(C)CC(C)(CO)CO ZINC000689250671 976246333 /nfs/dbraw/zinc/24/63/33/976246333.db2.gz UWXPFVLFVLDONV-UHFFFAOYSA-N -1 0 298.361 -1.440 10 0 CAAERM CO[C@@H]1C[C@H]1C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000689978868 976270296 /nfs/dbraw/zinc/27/02/96/976270296.db2.gz UYJYZLCTJRYRTR-GJMOJQLCSA-N -1 0 256.258 -1.177 10 0 CAAERM CN1C[C@@H](CN2CCNC(=O)[C@@H]2CC(=O)[O-])OC1=O ZINC000690403686 976290242 /nfs/dbraw/zinc/29/02/42/976290242.db2.gz NDLUJSSVZJCXOP-YUMQZZPRSA-N -1 0 271.273 -1.288 10 0 CAAERM NC(=O)C[C@@H]1CCN(C(=O)Cn2cc(C(=O)[O-])nn2)C1 ZINC000690795267 976335181 /nfs/dbraw/zinc/33/51/81/976335181.db2.gz KZYVMJHWORVABW-ZETCQYMHSA-N -1 0 281.272 -1.300 10 0 CAAERM COC[C@H](OC)C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000691110451 976347467 /nfs/dbraw/zinc/34/74/67/976347467.db2.gz HWHRWUOKVJAZPR-YUMQZZPRSA-N -1 0 274.273 -1.551 10 0 CAAERM COC[C@H](OC)C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000691110448 976347648 /nfs/dbraw/zinc/34/76/48/976347648.db2.gz HWHRWUOKVJAZPR-SFYZADRCSA-N -1 0 274.273 -1.551 10 0 CAAERM COC[C@H](OC)C(=O)N[C@H](CC(=O)OC)C(=O)[O-] ZINC000691147125 976348303 /nfs/dbraw/zinc/34/83/03/976348303.db2.gz BBHLOSKHIQKXQG-RQJHMYQMSA-N -1 0 263.246 -1.220 10 0 CAAERM O=C([O-])C[C@H]1CS(=O)(=O)CCN1[C@H]1CCCNC1=O ZINC000691626927 976376635 /nfs/dbraw/zinc/37/66/35/976376635.db2.gz FMHKPZGTPUZZER-IUCAKERBSA-N -1 0 290.341 -1.161 10 0 CAAERM O=C([O-])C[C@@H]1CS(=O)(=O)CCN1[C@H]1CCCNC1=O ZINC000691626922 976377548 /nfs/dbraw/zinc/37/75/48/976377548.db2.gz FMHKPZGTPUZZER-BDAKNGLRSA-N -1 0 290.341 -1.161 10 0 CAAERM O=C([O-])[C@H]1C[C@H](NC(=O)N2C[C@@H](O)[C@H](CO)C2)C1 ZINC000693039247 976575542 /nfs/dbraw/zinc/57/55/42/976575542.db2.gz ITNAZIWTRTYQSY-XSPKLOCKSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C(CN1C(=O)CNC1=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693374784 976609707 /nfs/dbraw/zinc/60/97/07/976609707.db2.gz MEMSBNRZRDEMCU-OLQVQODUSA-N -1 0 255.230 -1.482 10 0 CAAERM NC(=O)[C@@H]1CN(C(=O)CCCCC(=O)[O-])C[C@H]1C(N)=O ZINC000693442661 976634548 /nfs/dbraw/zinc/63/45/48/976634548.db2.gz GSDIITHOYLETSN-HTQZYQBOSA-N -1 0 285.300 -1.323 10 0 CAAERM C[C@H](CC(=O)[O-])CC(=O)N1C[C@H](C(N)=O)[C@@H](C(N)=O)C1 ZINC000693447876 976636117 /nfs/dbraw/zinc/63/61/17/976636117.db2.gz YNZLXAQTYYZXKP-FXQIFTODSA-N -1 0 285.300 -1.468 10 0 CAAERM O=C([O-])c1coc(S(=O)(=O)N2C[C@H](O)[C@H](CO)C2)c1 ZINC000694192808 976679040 /nfs/dbraw/zinc/67/90/40/976679040.db2.gz TWQHYRRUTZMRCW-YUMQZZPRSA-N -1 0 291.281 -1.049 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(CO)(CO)C2)O1 ZINC000694626652 976703259 /nfs/dbraw/zinc/70/32/59/976703259.db2.gz GXNUCLQDCQJVEW-BDAKNGLRSA-N -1 0 273.285 -1.178 10 0 CAAERM O=C([O-])CN1CCN(C(=O)[C@H]2CCCS2(=O)=O)CC1 ZINC000694621325 976703403 /nfs/dbraw/zinc/70/34/03/976703403.db2.gz FCVFQEQZEOSCCX-SECBINFHSA-N -1 0 290.341 -1.208 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCS1(=O)=O ZINC000694623462 976703633 /nfs/dbraw/zinc/70/36/33/976703633.db2.gz RUOBJUMEFIMGQZ-GJMOJQLCSA-N -1 0 277.298 -1.390 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCS1(=O)=O ZINC000694623900 976704243 /nfs/dbraw/zinc/70/42/43/976704243.db2.gz RUOBJUMEFIMGQZ-PRJMDXOYSA-N -1 0 277.298 -1.390 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1CCC(CO)(CO)C1 ZINC000694650631 976707166 /nfs/dbraw/zinc/70/71/66/976707166.db2.gz ZFJKBJUGCDCWGJ-UHFFFAOYSA-N -1 0 296.345 -1.686 10 0 CAAERM C[C@@](CO)(NC(=O)[C@@H]1CCCS1(=O)=O)C(=O)[O-] ZINC000694680028 976709536 /nfs/dbraw/zinc/70/95/36/976709536.db2.gz SUWYFEHWNACEBZ-RCOVLWMOSA-N -1 0 265.287 -1.485 10 0 CAAERM O=C([O-])C[C@H](O)CNC(=O)[C@H]1CCCS1(=O)=O ZINC000694677590 976709612 /nfs/dbraw/zinc/70/96/12/976709612.db2.gz ICRVCSHTNHCISN-NKWVEPMBSA-N -1 0 265.287 -1.485 10 0 CAAERM C[C@](CO)(NC(=O)[C@@H]1CCCS1(=O)=O)C(=O)[O-] ZINC000694680026 976709622 /nfs/dbraw/zinc/70/96/22/976709622.db2.gz SUWYFEHWNACEBZ-IMTBSYHQSA-N -1 0 265.287 -1.485 10 0 CAAERM O=C([O-])C[C@H](O)CNC(=O)[C@@H]1CCCS1(=O)=O ZINC000694677588 976709927 /nfs/dbraw/zinc/70/99/27/976709927.db2.gz ICRVCSHTNHCISN-BQBZGAKWSA-N -1 0 265.287 -1.485 10 0 CAAERM CN(C)S(=O)(=O)NCC(=O)N1CC2CC1(C(=O)[O-])C2 ZINC000694723576 976714694 /nfs/dbraw/zinc/71/46/94/976714694.db2.gz FFTXOIJZXRUETM-UHFFFAOYSA-N -1 0 291.329 -1.542 10 0 CAAERM O=C([O-])C12CC(C1)CN2C(=O)CN1C(=O)CNC1=O ZINC000694812543 976725471 /nfs/dbraw/zinc/72/54/71/976725471.db2.gz NQNLXFMYCZRSEJ-UHFFFAOYSA-N -1 0 267.241 -1.386 10 0 CAAERM Cn1cc(CC(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])cn1 ZINC000695043496 976772083 /nfs/dbraw/zinc/77/20/83/976772083.db2.gz GBNDOTREXIKQQA-SECBINFHSA-N -1 0 280.284 -1.236 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCC(=O)[O-] ZINC000696863950 976829433 /nfs/dbraw/zinc/82/94/33/976829433.db2.gz CUUPZWDMFBVJJM-RNFRBKRXSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCO[C@H](CC(=O)[O-])C1 ZINC000696849908 976829628 /nfs/dbraw/zinc/82/96/28/976829628.db2.gz HRLNMRFNWOAJPE-KXUCPTDWSA-N -1 0 293.341 -1.026 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)CCC(=O)[O-] ZINC000696863952 976829756 /nfs/dbraw/zinc/82/97/56/976829756.db2.gz CUUPZWDMFBVJJM-RQJHMYQMSA-N -1 0 265.287 -1.221 10 0 CAAERM CC(C)(C)n1nnc(C(=O)NC[C@](C)(O)C(=O)[O-])n1 ZINC000697241973 976835239 /nfs/dbraw/zinc/83/52/39/976835239.db2.gz IBWLPQAPPPKQPH-JTQLQIEISA-N -1 0 271.277 -1.007 10 0 CAAERM C[NH+]1CCN(C2CN(C(=O)COCC(=O)[O-])C2)CC1 ZINC000697486365 976845688 /nfs/dbraw/zinc/84/56/88/976845688.db2.gz OZVDKJGMJNVEHU-UHFFFAOYSA-N -1 0 271.317 -1.454 10 0 CAAERM O=C([O-])c1cn(CC(=O)N2C[C@H](O)C[C@H]2CO)nn1 ZINC000698151530 976879874 /nfs/dbraw/zinc/87/98/74/976879874.db2.gz OIVWHTHKAXVBJT-NKWVEPMBSA-N -1 0 270.245 -2.070 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1C[C@H](O)C[C@@]1(C)CO ZINC000698180246 976881593 /nfs/dbraw/zinc/88/15/93/976881593.db2.gz CATPYQJTAQQECA-SCZZXKLOSA-N -1 0 296.345 -1.545 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](NC(=O)N2C[C@H](O)C[C@H]2CO)C1 ZINC000698171676 976881840 /nfs/dbraw/zinc/88/18/40/976881840.db2.gz CVXYIHHKHXGXOX-UYXSQOIJSA-N -1 0 258.274 -1.013 10 0 CAAERM C[C@@]1(CO)C[C@H](O)CN1C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000698204925 976883133 /nfs/dbraw/zinc/88/31/33/976883133.db2.gz QEYDWUDHPVVBMU-CPCISQLKSA-N -1 0 284.272 -1.680 10 0 CAAERM O=C([O-])C1CCN(C(=O)CN2C[C@@H](O)C[C@H]2CO)CC1 ZINC000698205913 976883343 /nfs/dbraw/zinc/88/33/43/976883343.db2.gz ZYFXXQDFEJLLDZ-QWRGUYRKSA-N -1 0 286.328 -1.263 10 0 CAAERM C[C@]1(CO)C[C@H](O)CN1C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000698204935 976883558 /nfs/dbraw/zinc/88/35/58/976883558.db2.gz QEYDWUDHPVVBMU-WRWORJQWSA-N -1 0 284.272 -1.680 10 0 CAAERM O=C([O-])COCCNC(=O)N1C[C@H](O)C[C@H]1CO ZINC000698216091 976884427 /nfs/dbraw/zinc/88/44/27/976884427.db2.gz KMLPOVICGBCCJC-JGVFFNPUSA-N -1 0 262.262 -1.775 10 0 CAAERM CC(C)(C)n1nnc(C(=O)N[C@@](C)(CO)C(=O)[O-])n1 ZINC000700375808 976952917 /nfs/dbraw/zinc/95/29/17/976952917.db2.gz RAJWSVBKTMZLMJ-JTQLQIEISA-N -1 0 271.277 -1.007 10 0 CAAERM CC[C@@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])C(=O)NC ZINC000700441867 976958280 /nfs/dbraw/zinc/95/82/80/976958280.db2.gz DGTQVZQXRBXZKQ-ZCFIWIBFSA-N -1 0 290.301 -1.089 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1CC[C@H](CC(N)=O)C1 ZINC000700658995 976963049 /nfs/dbraw/zinc/96/30/49/976963049.db2.gz SKLYHJDBYSNCBT-MRVPVSSYSA-N -1 0 293.345 -1.165 10 0 CAAERM CNC(=O)CN1CCN(C(=O)C2(C(=O)[O-])CC2)CC1 ZINC000700782856 976974406 /nfs/dbraw/zinc/97/44/06/976974406.db2.gz ACXGFPNIWHIHLW-UHFFFAOYSA-N -1 0 269.301 -1.259 10 0 CAAERM NC(=O)[C@]1(O)CCN(c2nccnc2C(=O)[O-])C1 ZINC000700803508 976977618 /nfs/dbraw/zinc/97/76/18/976977618.db2.gz JETGITZFGYQJPR-JTQLQIEISA-N -1 0 252.230 -1.399 10 0 CAAERM NC(=O)CN1CCN(c2cnc(C(=O)[O-])cn2)CC1 ZINC000700825887 976980350 /nfs/dbraw/zinc/98/03/50/976980350.db2.gz DVSPFCNOAANZCG-UHFFFAOYSA-N -1 0 265.273 -1.218 10 0 CAAERM NC(=O)CN1CCN(c2cncc(C(=O)[O-])n2)CC1 ZINC000700825869 976981144 /nfs/dbraw/zinc/98/11/44/976981144.db2.gz DLOSUYYGRYNEDK-UHFFFAOYSA-N -1 0 265.273 -1.218 10 0 CAAERM NC(=O)CN1CCN(c2nccnc2C(=O)[O-])CC1 ZINC000700870312 976986478 /nfs/dbraw/zinc/98/64/78/976986478.db2.gz HIOFWGKSOCCGKP-UHFFFAOYSA-N -1 0 265.273 -1.218 10 0 CAAERM CO[C@@](C)(CO)CNS(=O)(=O)N(C)CCC(=O)[O-] ZINC000702456237 977086637 /nfs/dbraw/zinc/08/66/37/977086637.db2.gz JLNNGQGDDLFADZ-SECBINFHSA-N -1 0 284.334 -1.375 10 0 CAAERM CS(=O)(=O)CCC(=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000702974473 977136470 /nfs/dbraw/zinc/13/64/70/977136470.db2.gz IXSCJBGOGFHAHM-POYBYMJQSA-N -1 0 265.287 -1.221 10 0 CAAERM O=C(CN1C(=O)CNC1=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000702980829 977138668 /nfs/dbraw/zinc/13/86/68/977138668.db2.gz KDBNPKMMPKJZLE-YLWLKBPMSA-N -1 0 271.229 -2.104 10 0 CAAERM CN1CC(=O)N(CC(=O)N[C@H]2CCO[C@H]2C(=O)[O-])C1=O ZINC000702987602 977140456 /nfs/dbraw/zinc/14/04/56/977140456.db2.gz PLJUPKQOJMPQJM-IMTBSYHQSA-N -1 0 285.256 -1.761 10 0 CAAERM CN1N=C(C(=O)N[C@H]2CCO[C@H]2C(=O)[O-])CCC1=O ZINC000702989515 977140508 /nfs/dbraw/zinc/14/05/08/977140508.db2.gz CJMUDJQVCVZAML-IMTBSYHQSA-N -1 0 269.257 -1.047 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1NC(=O)[C@H]1CCC(=O)NC1 ZINC000702996673 977141822 /nfs/dbraw/zinc/14/18/22/977141822.db2.gz WRVVNOCXQPVVIV-ACLDMZEESA-N -1 0 256.258 -1.129 10 0 CAAERM CS(=O)(=O)CC(=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000702992744 977142176 /nfs/dbraw/zinc/14/21/76/977142176.db2.gz KDGNDKPYHCINOU-CAHLUQPWSA-N -1 0 251.260 -1.611 10 0 CAAERM CS(=O)(=O)NC1CN(c2cnc(C(=O)[O-])cn2)C1 ZINC000703015807 977143990 /nfs/dbraw/zinc/14/39/90/977143990.db2.gz ARUXHYJXKUSEGQ-UHFFFAOYSA-N -1 0 272.286 -1.087 10 0 CAAERM Cn1cnc(S(=O)(=O)N[C@H]2CCO[C@H]2C(=O)[O-])c1 ZINC000703033088 977147228 /nfs/dbraw/zinc/14/72/28/977147228.db2.gz RJCLBHPLIOOIDZ-POYBYMJQSA-N -1 0 275.286 -1.060 10 0 CAAERM COCCS(=O)(=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000703115109 977155791 /nfs/dbraw/zinc/15/57/91/977155791.db2.gz OZQAQCDJIVUDBM-NKWVEPMBSA-N -1 0 253.276 -1.206 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 ZINC000703486886 977167090 /nfs/dbraw/zinc/16/70/90/977167090.db2.gz RCVNJZLZFMAUTO-OCAPTIKFSA-N -1 0 293.345 -1.167 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)C2(C(=O)[O-])CC2)C[C@@H]1C(N)=O ZINC000703534053 977170717 /nfs/dbraw/zinc/17/07/17/977170717.db2.gz VLFHZYCGSJYUTB-WDSKDSINSA-N -1 0 269.257 -2.104 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CC[C@@](OC)(C(=O)[O-])C1 ZINC000703741734 977181297 /nfs/dbraw/zinc/18/12/97/977181297.db2.gz KPCIUPVEXXXWLE-NGZCFLSTSA-N -1 0 293.341 -1.026 10 0 CAAERM CO[C@@]1(C(=O)[O-])CCN(C(=O)CS(C)(=O)=O)C1 ZINC000703760097 977191487 /nfs/dbraw/zinc/19/14/87/977191487.db2.gz APMFRNITFZCLHV-VIFPVBQESA-N -1 0 265.287 -1.267 10 0 CAAERM CO[C@]1(C(=O)[O-])CCN(C(=O)[C@H](C)NC(N)=O)C1 ZINC000703778111 977198704 /nfs/dbraw/zinc/19/87/04/977198704.db2.gz NPQFUUKLFKCWBE-QUBYGPBYSA-N -1 0 259.262 -1.255 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NC[C@H]1COCCN1C ZINC000704010868 977213142 /nfs/dbraw/zinc/21/31/42/977213142.db2.gz YEPZFXXMBBQYOF-VIFPVBQESA-N -1 0 295.361 -1.442 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NC[C@@H]1COCCN1C ZINC000704010854 977213219 /nfs/dbraw/zinc/21/32/19/977213219.db2.gz YEPZFXXMBBQYOF-SECBINFHSA-N -1 0 295.361 -1.442 10 0 CAAERM CO[C@@]1(C(=O)[O-])CCN(C(=O)NCC(=O)N(C)C)C1 ZINC000704151742 977219294 /nfs/dbraw/zinc/21/92/94/977219294.db2.gz TWPRREDZWKCSEZ-NSHDSACASA-N -1 0 273.289 -1.040 10 0 CAAERM COc1cc(C(=O)NCC(=O)NCC(=O)[O-])on1 ZINC000704738245 977248770 /nfs/dbraw/zinc/24/87/70/977248770.db2.gz HXNQJJLNKAWOQV-UHFFFAOYSA-N -1 0 257.202 -1.386 10 0 CAAERM N[C@H](C(=O)NCCn1cc(C(=O)[O-])nn1)C(F)(F)F ZINC000705549974 977281839 /nfs/dbraw/zinc/28/18/39/977281839.db2.gz IOTDTBNIBXHCEZ-RXMQYKEDSA-N -1 0 281.194 -1.018 10 0 CAAERM C[C@H](C(=O)N1CCO[C@H](C(=O)[O-])C1)N1CCNCC1=O ZINC000705736224 977290889 /nfs/dbraw/zinc/29/08/89/977290889.db2.gz HWMDLOFCDFFYEK-BDAKNGLRSA-N -1 0 285.300 -1.881 10 0 CAAERM C[C@@H](C(=O)N1CCO[C@H](C(=O)[O-])C1)N1CCNCC1=O ZINC000705736226 977291063 /nfs/dbraw/zinc/29/10/63/977291063.db2.gz HWMDLOFCDFFYEK-IUCAKERBSA-N -1 0 285.300 -1.881 10 0 CAAERM C[C@H](CN(C)C(=O)[C@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705737048 977291075 /nfs/dbraw/zinc/29/10/75/977291075.db2.gz LPSIQDKICYNTNE-BDAKNGLRSA-N -1 0 271.317 -1.014 10 0 CAAERM C[C@@H](C(=O)N1CCO[C@@H](C(=O)[O-])C1)N1CCNCC1=O ZINC000705736225 977291159 /nfs/dbraw/zinc/29/11/59/977291159.db2.gz HWMDLOFCDFFYEK-DTWKUNHWSA-N -1 0 285.300 -1.881 10 0 CAAERM C[C@@H](C(=O)[O-])N(C)C(=O)[C@H](C)N1CCNCC1=O ZINC000705752293 977291204 /nfs/dbraw/zinc/29/12/04/977291204.db2.gz KOYVOTLGDVVUBS-YUMQZZPRSA-N -1 0 257.290 -1.262 10 0 CAAERM C[C@H](C(=O)N(C)C[C@H](C)C(=O)[O-])N1CCNCC1=O ZINC000705737049 977291248 /nfs/dbraw/zinc/29/12/48/977291248.db2.gz LPSIQDKICYNTNE-DTWKUNHWSA-N -1 0 271.317 -1.014 10 0 CAAERM C[C@@H](C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1)N1CCNCC1=O ZINC000705737153 977291448 /nfs/dbraw/zinc/29/14/48/977291448.db2.gz DQYWMENWZHMMQG-XHNCKOQMSA-N -1 0 269.301 -1.214 10 0 CAAERM C[C@H](CN(C)C(=O)[C@@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705737051 977291541 /nfs/dbraw/zinc/29/15/41/977291541.db2.gz LPSIQDKICYNTNE-RKDXNWHRSA-N -1 0 271.317 -1.014 10 0 CAAERM O=C([O-])c1cc(N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)ncn1 ZINC000705785023 977292734 /nfs/dbraw/zinc/29/27/34/977292734.db2.gz GQVCQHHFJVLVLE-OLQVQODUSA-N -1 0 262.225 -1.116 10 0 CAAERM CC(C)[C@@H](NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705891067 977299273 /nfs/dbraw/zinc/29/92/73/977299273.db2.gz WFRFFAHHHPRENN-SNVBAGLBSA-N -1 0 257.290 -1.356 10 0 CAAERM CC(C)[C@H](NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705891065 977299400 /nfs/dbraw/zinc/29/94/00/977299400.db2.gz WFRFFAHHHPRENN-JTQLQIEISA-N -1 0 257.290 -1.356 10 0 CAAERM CCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705886183 977299632 /nfs/dbraw/zinc/29/96/32/977299632.db2.gz HAOGJZIMNPRGHR-MRVPVSSYSA-N -1 0 257.290 -1.212 10 0 CAAERM CC[C@](C)(NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705887917 977299729 /nfs/dbraw/zinc/29/97/29/977299729.db2.gz OFZZTYASXAAEBQ-NSHDSACASA-N -1 0 257.290 -1.212 10 0 CAAERM COC[C@@](C)(NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705901519 977300937 /nfs/dbraw/zinc/30/09/37/977300937.db2.gz SUKOOVNJBURISQ-LLVKDONJSA-N -1 0 273.289 -1.976 10 0 CAAERM C[C@]1(C(=O)[O-])CCN(C(=O)CN2CCNCC2=O)C1 ZINC000705940373 977302279 /nfs/dbraw/zinc/30/22/79/977302279.db2.gz KSMDZBTULAURJX-LBPRGKRZSA-N -1 0 269.301 -1.259 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000705916235 977302540 /nfs/dbraw/zinc/30/25/40/977302540.db2.gz CLTWVUDCDJSTFI-ZKCHVHJHSA-N -1 0 255.274 -1.602 10 0 CAAERM C[C@H]1CN(C(=O)CN2CCNCC2=O)CC[C@H]1C(=O)[O-] ZINC000705915588 977302558 /nfs/dbraw/zinc/30/25/58/977302558.db2.gz NKWIYHNIIGCQBD-VHSXEESVSA-N -1 0 283.328 -1.013 10 0 CAAERM O=C([O-])[C@H](CC(F)(F)F)NC(=O)CN1CCNCC1=O ZINC000705951632 977302993 /nfs/dbraw/zinc/30/29/93/977302993.db2.gz AUIMGTCLFQDRPB-LURJTMIESA-N -1 0 297.233 -1.060 10 0 CAAERM O=C([O-])C[C@H](NC(=O)CN1CCNCC1=O)C1CC1 ZINC000705946292 977303286 /nfs/dbraw/zinc/30/32/86/977303286.db2.gz PTQDOAIHTVGHBJ-VIFPVBQESA-N -1 0 269.301 -1.212 10 0 CAAERM C[C@@]1(C(=O)[O-])CCCN1C(=O)CN1CCNCC1=O ZINC000705946320 977303477 /nfs/dbraw/zinc/30/34/77/977303477.db2.gz PYDWLBHOVLDZNL-LBPRGKRZSA-N -1 0 269.301 -1.116 10 0 CAAERM O=C([O-])[C@H]1COCCN1C(=O)CN1CCNCC1=O ZINC000705977548 977305264 /nfs/dbraw/zinc/30/52/64/977305264.db2.gz AFMKJVPUHFHZKV-MRVPVSSYSA-N -1 0 271.273 -2.270 10 0 CAAERM O=C([O-])[C@@H]1COCCN1C(=O)CN1CCNCC1=O ZINC000705977550 977305351 /nfs/dbraw/zinc/30/53/51/977305351.db2.gz AFMKJVPUHFHZKV-QMMMGPOBSA-N -1 0 271.273 -2.270 10 0 CAAERM CC(=O)N1CCC(C(=O)N2CC(O)(C(=O)[O-])C2)CC1 ZINC000706440453 977321116 /nfs/dbraw/zinc/32/11/16/977321116.db2.gz ATHPCOROARAMCD-UHFFFAOYSA-N -1 0 270.285 -1.097 10 0 CAAERM COc1cc(C(=O)N2CC(O)(C(=O)[O-])C2)nn1C ZINC000706441506 977322174 /nfs/dbraw/zinc/32/21/74/977322174.db2.gz XIQCRZGUPDQAAO-UHFFFAOYSA-N -1 0 255.230 -1.300 10 0 CAAERM CCOCCS(=O)(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706447177 977323168 /nfs/dbraw/zinc/32/31/68/977323168.db2.gz NJZYTSPWMCOPTR-UHFFFAOYSA-N -1 0 253.276 -1.516 10 0 CAAERM CN1CC(=O)N(CC(=O)N2CC(O)(C(=O)[O-])C2)C1=O ZINC000706449265 977324286 /nfs/dbraw/zinc/32/42/86/977324286.db2.gz SFEDKDXCGGFMKE-UHFFFAOYSA-N -1 0 271.229 -2.462 10 0 CAAERM Cn1cnc(S(=O)(=O)N2CC(O)(C(=O)[O-])C2)c1 ZINC000706453767 977327041 /nfs/dbraw/zinc/32/70/41/977327041.db2.gz XGRRHLOGZJRCPN-UHFFFAOYSA-N -1 0 261.259 -1.760 10 0 CAAERM O=C(CN1CC[C@](O)(C(=O)[O-])C1)NC[C@H]1CCCO1 ZINC000706460986 977329289 /nfs/dbraw/zinc/32/92/89/977329289.db2.gz VXBFOVHNSRLVMQ-BXKDBHETSA-N -1 0 272.301 -1.197 10 0 CAAERM O=C([O-])C1(O)CN(CC2CCS(=O)(=O)CC2)C1 ZINC000706483576 977343148 /nfs/dbraw/zinc/34/31/48/977343148.db2.gz OMWORVIJNPFKBB-UHFFFAOYSA-N -1 0 263.315 -1.058 10 0 CAAERM CC[S@@](=O)CCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706484994 977343346 /nfs/dbraw/zinc/34/33/46/977343346.db2.gz BBESSJTWMCKQPZ-QGZVFWFLSA-N -1 0 264.303 -1.404 10 0 CAAERM CC[S@](=O)CCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706484993 977343424 /nfs/dbraw/zinc/34/34/24/977343424.db2.gz BBESSJTWMCKQPZ-KRWDZBQOSA-N -1 0 264.303 -1.404 10 0 CAAERM COCC(COC)NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706488033 977343735 /nfs/dbraw/zinc/34/37/35/977343735.db2.gz ZWHLYDGKMVUHBP-UHFFFAOYSA-N -1 0 262.262 -1.511 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCc2cn[nH]c2)C1 ZINC000706506859 977346200 /nfs/dbraw/zinc/34/62/00/977346200.db2.gz DIGGIVPZNPRLCP-UHFFFAOYSA-N -1 0 254.246 -1.207 10 0 CAAERM CCn1cnnc1CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706511102 977346507 /nfs/dbraw/zinc/34/65/07/977346507.db2.gz LTBBYNBWVUELGQ-UHFFFAOYSA-N -1 0 269.261 -1.361 10 0 CAAERM CN1CCOC[C@H]1CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706501974 977346734 /nfs/dbraw/zinc/34/67/34/977346734.db2.gz VVDDUOWVINCVFB-MRVPVSSYSA-N -1 0 273.289 -1.842 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)N[C@@H]2CCCS(=O)(=O)C2)C1 ZINC000706516991 977347130 /nfs/dbraw/zinc/34/71/30/977347130.db2.gz DWQDASNXHZVJKN-SSDOTTSWSA-N -1 0 292.313 -1.596 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NC[C@H]2CCCS2(=O)=O)C1 ZINC000706516970 977347388 /nfs/dbraw/zinc/34/73/88/977347388.db2.gz BEQBTZNNRDBKIW-SSDOTTSWSA-N -1 0 292.313 -1.596 10 0 CAAERM Cn1cnc(CNC(=O)N2CC(O)(C(=O)[O-])C2)n1 ZINC000706517589 977347906 /nfs/dbraw/zinc/34/79/06/977347906.db2.gz OBILXMWMULICOF-UHFFFAOYSA-N -1 0 255.234 -1.844 10 0 CAAERM CC(C)S(=O)(=O)CCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706517855 977348234 /nfs/dbraw/zinc/34/82/34/977348234.db2.gz ZTLDPNSMEKGDQY-UHFFFAOYSA-N -1 0 294.329 -1.350 10 0 CAAERM CC(C)(CNC(=O)N1CC(O)(C(=O)[O-])C1)S(C)(=O)=O ZINC000706517222 977348266 /nfs/dbraw/zinc/34/82/66/977348266.db2.gz KGRYUGOOPWYGDP-UHFFFAOYSA-N -1 0 294.329 -1.350 10 0 CAAERM Cc1nnc(CNC(=O)N2CC(O)(C(=O)[O-])C2)n1C ZINC000706522168 977348801 /nfs/dbraw/zinc/34/88/01/977348801.db2.gz DQXRXYIMQUGXIS-UHFFFAOYSA-N -1 0 269.261 -1.536 10 0 CAAERM CS(=O)(=O)NCCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706523032 977349016 /nfs/dbraw/zinc/34/90/16/977349016.db2.gz NWGQCNUNJCNEPZ-UHFFFAOYSA-N -1 0 281.290 -2.624 10 0 CAAERM NS(=O)(=O)CCCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706523293 977349158 /nfs/dbraw/zinc/34/91/58/977349158.db2.gz PJGBLFHGZTYTFN-UHFFFAOYSA-N -1 0 281.290 -2.494 10 0 CAAERM CN1C[C@@H](NC(=O)N2CC(O)(C(=O)[O-])C2)CC1=O ZINC000706533220 977350816 /nfs/dbraw/zinc/35/08/16/977350816.db2.gz JJIMMKNNOVPHAN-LURJTMIESA-N -1 0 257.246 -1.942 10 0 CAAERM CN1CCC[C@@H](NC(=O)N2CC(O)(C(=O)[O-])C2)C1=O ZINC000706548094 977352993 /nfs/dbraw/zinc/35/29/93/977352993.db2.gz VYSCDOYPZOWKAV-SSDOTTSWSA-N -1 0 271.273 -1.552 10 0 CAAERM CN1CCC[C@H](NC(=O)N2CC(O)(C(=O)[O-])C2)C1=O ZINC000706548095 977353152 /nfs/dbraw/zinc/35/31/52/977353152.db2.gz VYSCDOYPZOWKAV-ZETCQYMHSA-N -1 0 271.273 -1.552 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCCC(=O)NC2CC2)C1 ZINC000706549516 977353167 /nfs/dbraw/zinc/35/31/67/977353167.db2.gz RPTJXDTXDFMRKY-UHFFFAOYSA-N -1 0 285.300 -1.114 10 0 CAAERM CCN1C[C@@H](NC(=O)N2CC(O)(C(=O)[O-])C2)CC1=O ZINC000706549459 977353262 /nfs/dbraw/zinc/35/32/62/977353262.db2.gz NVSITFLXXXLRTN-ZETCQYMHSA-N -1 0 271.273 -1.552 10 0 CAAERM O=C([O-])c1c[nH]nc1S(=O)(=O)N[C@@H]1CCOC[C@H]1O ZINC000706772143 977361571 /nfs/dbraw/zinc/36/15/71/977361571.db2.gz JFAYKMHTASCDDV-RNFRBKRXSA-N -1 0 291.285 -1.464 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)NCCOCC(=O)[O-])C1 ZINC000707256911 977379477 /nfs/dbraw/zinc/37/94/77/977379477.db2.gz HDEIWVAENNFMRW-SSDOTTSWSA-N -1 0 295.317 -1.840 10 0 CAAERM NS(=O)(=O)[C@H]1CCN(C(=O)NCCOCC(=O)[O-])C1 ZINC000707256913 977379529 /nfs/dbraw/zinc/37/95/29/977379529.db2.gz HDEIWVAENNFMRW-ZETCQYMHSA-N -1 0 295.317 -1.840 10 0 CAAERM NS(=O)(=O)[C@@H]1CCCN(C(=O)COCC(=O)[O-])C1 ZINC000707246917 977379571 /nfs/dbraw/zinc/37/95/71/977379571.db2.gz PPQIOHISADIFKK-SSDOTTSWSA-N -1 0 280.302 -1.633 10 0 CAAERM NS(=O)(=O)[C@H]1CCN(C(=O)NCC2(C(=O)[O-])CC2)C1 ZINC000707499440 977396063 /nfs/dbraw/zinc/39/60/63/977396063.db2.gz APUMSHNJFXJDCK-ZETCQYMHSA-N -1 0 291.329 -1.076 10 0 CAAERM CC[C@H](NC(C)=O)C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000707991675 977411198 /nfs/dbraw/zinc/41/11/98/977411198.db2.gz NJHQXMQLYOWJOJ-IUCAKERBSA-N -1 0 285.300 -1.297 10 0 CAAERM CC(=O)N1CCC[C@@H]1C(=O)NCC[C@H](O)C(=O)[O-] ZINC000708004724 977411222 /nfs/dbraw/zinc/41/12/22/977411222.db2.gz IVZCLIDRCXDTSS-BDAKNGLRSA-N -1 0 258.274 -1.051 10 0 CAAERM Cn1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])[nH]c1=O ZINC000708375556 977425365 /nfs/dbraw/zinc/42/53/65/977425365.db2.gz XWAPFODDVHTNDM-ZETCQYMHSA-N -1 0 282.256 -1.459 10 0 CAAERM Cn1cc(C(=O)NCC(=O)NCC(=O)[O-])[nH]c1=O ZINC000708360561 977425401 /nfs/dbraw/zinc/42/54/01/977425401.db2.gz HWBZLOMNWCKHCJ-UHFFFAOYSA-N -1 0 256.218 -1.944 10 0 CAAERM Cn1cc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])[nH]c1=O ZINC000708378704 977425588 /nfs/dbraw/zinc/42/55/88/977425588.db2.gz FAYAYNRZRTWPTI-IYSWYEEDSA-N -1 0 255.230 -1.214 10 0 CAAERM O=C([O-])C[C@H]1CS(=O)(=O)CCN1C[C@H]1COCCO1 ZINC000708515336 977431083 /nfs/dbraw/zinc/43/10/83/977431083.db2.gz XSFVQJLPCKGBOB-UWVGGRQHSA-N -1 0 293.341 -1.025 10 0 CAAERM CN(C(=O)Cn1cc(C(=O)[O-])nn1)[C@@H]1COC[C@H]1O ZINC000708650775 977440720 /nfs/dbraw/zinc/44/07/20/977440720.db2.gz GHGBSLDROSGEKA-HTQZYQBOSA-N -1 0 270.245 -1.806 10 0 CAAERM CCN1CC[C@@H](NC(=O)Cn2cc(C(=O)[O-])nn2)C1=O ZINC000708647098 977440854 /nfs/dbraw/zinc/44/08/54/977440854.db2.gz KINBYMBFYXPSLO-SSDOTTSWSA-N -1 0 281.272 -1.287 10 0 CAAERM CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])O1)[C@@H]1COC[C@H]1O ZINC000708762246 977442070 /nfs/dbraw/zinc/44/20/70/977442070.db2.gz IPQWILCSYORXCH-BGZDPUMWSA-N -1 0 259.258 -1.163 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN(C(=O)[C@H]2CCCC(=O)N2)C1 ZINC000709652822 977464414 /nfs/dbraw/zinc/46/44/14/977464414.db2.gz WUNOJEGFXAHCCZ-HRDYMLBCSA-N -1 0 270.285 -1.051 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN(C(=O)[C@H]2CCCC(=O)N2)C1 ZINC000709652824 977464564 /nfs/dbraw/zinc/46/45/64/977464564.db2.gz WUNOJEGFXAHCCZ-XHNCKOQMSA-N -1 0 270.285 -1.051 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN(C(=O)[C@H]2CCCC(=O)N2)C1 ZINC000709652823 977464780 /nfs/dbraw/zinc/46/47/80/977464780.db2.gz WUNOJEGFXAHCCZ-IWSPIJDZSA-N -1 0 270.285 -1.051 10 0 CAAERM O=C([O-])[C@@H]1COCCN1C(=O)[C@H]1CCCC(=O)N1 ZINC000709671502 977466559 /nfs/dbraw/zinc/46/65/59/977466559.db2.gz JFPZGXIGRHQVRL-SFYZADRCSA-N -1 0 256.258 -1.033 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCC(=O)N1 ZINC000709671956 977466777 /nfs/dbraw/zinc/46/67/77/977466777.db2.gz QNJJNQSESGKJMN-PRJMDXOYSA-N -1 0 256.258 -1.299 10 0 CAAERM O=C([O-])[C@H]1COCCN1C(=O)[C@H]1CCCC(=O)N1 ZINC000709671500 977466952 /nfs/dbraw/zinc/46/69/52/977466952.db2.gz JFPZGXIGRHQVRL-HTQZYQBOSA-N -1 0 256.258 -1.033 10 0 CAAERM O=C([O-])c1cn(CCNC(=O)[C@H]2CCCC(=O)N2)nn1 ZINC000709681513 977467567 /nfs/dbraw/zinc/46/75/67/977467567.db2.gz ITCMOCIYIDEYTN-SSDOTTSWSA-N -1 0 281.272 -1.239 10 0 CAAERM Cn1cc(C(=O)N2CC(O)(C(=O)[O-])C2)n(C)c1=O ZINC000710447423 977509126 /nfs/dbraw/zinc/50/91/26/977509126.db2.gz XERVREDCQRZHDV-UHFFFAOYSA-N -1 0 255.230 -2.005 10 0 CAAERM Cn1cc(C(=O)N[C@@](C)(CO)C(=O)[O-])n(C)c1=O ZINC000710447654 977509172 /nfs/dbraw/zinc/50/91/72/977509172.db2.gz ZIPMLLGMSIUANY-JTQLQIEISA-N -1 0 257.246 -1.711 10 0 CAAERM Cn1cc(C(=O)N2CCC(O)(C(=O)[O-])CC2)n(C)c1=O ZINC000710436155 977509183 /nfs/dbraw/zinc/50/91/83/977509183.db2.gz PJUFMUPAUVSHTQ-UHFFFAOYSA-N -1 0 283.284 -1.225 10 0 CAAERM Cn1cc(C(=O)N2C[C@H](O)C[C@@H](C(=O)[O-])C2)n(C)c1=O ZINC000710455093 977509806 /nfs/dbraw/zinc/50/98/06/977509806.db2.gz NUOBVCYDEVFJBN-HTQZYQBOSA-N -1 0 283.284 -1.369 10 0 CAAERM Cn1cc(C(=O)N2C[C@@H](O)C[C@H](C(=O)[O-])C2)n(C)c1=O ZINC000710455109 977510117 /nfs/dbraw/zinc/51/01/17/977510117.db2.gz NUOBVCYDEVFJBN-YUMQZZPRSA-N -1 0 283.284 -1.369 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@@](C)(CO)C(=O)[O-] ZINC000711263302 977532412 /nfs/dbraw/zinc/53/24/12/977532412.db2.gz WSVSWXXISUNHQB-VIFPVBQESA-N -1 0 285.318 -1.597 10 0 CAAERM C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)NCCOCC(=O)[O-] ZINC000711692877 977567121 /nfs/dbraw/zinc/56/71/21/977567121.db2.gz SVPXWUYTQHSETK-SFYZADRCSA-N -1 0 294.329 -1.180 10 0 CAAERM C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)COCC(=O)[O-] ZINC000711708330 977568400 /nfs/dbraw/zinc/56/84/00/977568400.db2.gz SJSWNOUOMUQPQV-NKWVEPMBSA-N -1 0 265.287 -1.363 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N[C@@H]2COC[C@H]2O)C1 ZINC000712859102 977613590 /nfs/dbraw/zinc/61/35/90/977613590.db2.gz NJHCVQUSGMLZCP-BZNPZCIMSA-N -1 0 279.314 -1.081 10 0 CAAERM NC(=O)NC(=O)CN1CC(F)(F)C[C@H]1C(=O)[O-] ZINC000713545330 977646281 /nfs/dbraw/zinc/64/62/81/977646281.db2.gz SVAGXSNLARWVCR-BYPYZUCNSA-N -1 0 251.189 -1.025 10 0 CAAERM C[C@H](NC(N)=O)C(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715103293 977690926 /nfs/dbraw/zinc/69/09/26/977690926.db2.gz IRTCCSYAVFOYRU-RRKCRQDMSA-N -1 0 259.262 -1.351 10 0 CAAERM O=C(CN1C(=O)CNC1=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715140021 977694886 /nfs/dbraw/zinc/69/48/86/977694886.db2.gz MFFNBYQRQBMLSX-HZGVNTEJSA-N -1 0 285.256 -1.856 10 0 CAAERM CS(=O)(=O)CC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715153866 977696714 /nfs/dbraw/zinc/69/67/14/977696714.db2.gz CVFGJLGQRYNPKE-HTRCEHHLSA-N -1 0 265.287 -1.363 10 0 CAAERM CN(CCNS(C)(=O)=O)C(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715295243 977728763 /nfs/dbraw/zinc/72/87/63/977728763.db2.gz JPUAIYWJKCUNNU-HTQZYQBOSA-N -1 0 293.345 -1.102 10 0 CAAERM CN(C)S(=O)(=O)CCNC(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715294063 977728804 /nfs/dbraw/zinc/72/88/04/977728804.db2.gz FVPKAZSGLWQQEO-HTQZYQBOSA-N -1 0 293.345 -1.102 10 0 CAAERM O=C([O-])[C@@H]1[C@H](CNC(=O)Cn2cnnn2)C1(F)F ZINC000715299514 977732072 /nfs/dbraw/zinc/73/20/72/977732072.db2.gz ZIMUTRSSMCMSIV-NJGYIYPDSA-N -1 0 261.188 -1.245 10 0 CAAERM CCS(=O)(=O)NCCNC(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715324336 977742313 /nfs/dbraw/zinc/74/23/13/977742313.db2.gz HFLZFXCNEHIZGE-HTQZYQBOSA-N -1 0 293.345 -1.054 10 0 CAAERM CNS(=O)(=O)CCNC(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715344074 977747608 /nfs/dbraw/zinc/74/76/08/977747608.db2.gz WJKMMSSJFTUMAE-RNFRBKRXSA-N -1 0 279.318 -1.445 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H]1CNC(=O)N1C[C@H](O)C[C@H]1CO ZINC000715345851 977747664 /nfs/dbraw/zinc/74/76/64/977747664.db2.gz WBXGYNIZZYHVGQ-BZNPZCIMSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@H](O)[C@H](CO)C1 ZINC000715514580 977762764 /nfs/dbraw/zinc/76/27/64/977762764.db2.gz SJIDNHLEURTQMZ-XFWSIPNHSA-N -1 0 288.300 -1.529 10 0 CAAERM CNS(=O)(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715768572 977782809 /nfs/dbraw/zinc/78/28/09/977782809.db2.gz GDCJOYUXBOXWNV-IONNQARKSA-N -1 0 264.303 -1.126 10 0 CAAERM CS(=O)(=O)CC(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715813527 977789574 /nfs/dbraw/zinc/78/95/74/977789574.db2.gz JVAAAXLUYUXVAS-GZMMTYOYSA-N -1 0 291.325 -1.019 10 0 CAAERM Cn1nnc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)[O-])C2)n1 ZINC000715844944 977793212 /nfs/dbraw/zinc/79/32/12/977793212.db2.gz FSOFTPIPZBRAHV-WRWORJQWSA-N -1 0 281.272 -1.227 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNS(=O)(=O)N1CCOCC1 ZINC000716212484 977817145 /nfs/dbraw/zinc/81/71/45/977817145.db2.gz HLTDWKPDHMOMDE-RKDXNWHRSA-N -1 0 294.329 -1.357 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NCC1(C)OCCO1 ZINC000716962283 977868691 /nfs/dbraw/zinc/86/86/91/977868691.db2.gz IXUJRRIWNXHYRQ-UHFFFAOYSA-N -1 0 282.318 -1.010 10 0 CAAERM O=C([O-])CCCS(=O)(=O)NCC1(CO)COC1 ZINC000717691668 977908244 /nfs/dbraw/zinc/90/82/44/977908244.db2.gz YWKKQAFFMNJSGG-UHFFFAOYSA-N -1 0 267.303 -1.221 10 0 CAAERM COc1cc(S(=O)(=O)N[C@H](CO)C(=O)[O-])sn1 ZINC000717752168 977913919 /nfs/dbraw/zinc/91/39/19/977913919.db2.gz RFRCHEKOLDIYEK-SCSAIBSYSA-N -1 0 282.299 -1.125 10 0 CAAERM CN(CCS(N)(=O)=O)c1ncncc1C(=O)[O-] ZINC000719725734 978014036 /nfs/dbraw/zinc/01/40/36/978014036.db2.gz SIWGTDYGHXSMAA-UHFFFAOYSA-N -1 0 260.275 -1.101 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000719735281 978015162 /nfs/dbraw/zinc/01/51/62/978015162.db2.gz JYTNIENDBSKXDJ-NTSWFWBYSA-N -1 0 250.276 -1.546 10 0 CAAERM CNC(=O)CN(CC(=O)NC)Cc1oncc1C(=O)[O-] ZINC000720594716 978040223 /nfs/dbraw/zinc/04/02/23/978040223.db2.gz QVQAUFHFQNZYEN-UHFFFAOYSA-N -1 0 284.272 -1.333 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N2CC(CO)(CO)C2)C1 ZINC000721029653 978092394 /nfs/dbraw/zinc/09/23/94/978092394.db2.gz SAFANRSIMSXICO-BDAKNGLRSA-N -1 0 293.341 -1.144 10 0 CAAERM COC(=O)CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723248794 978181166 /nfs/dbraw/zinc/18/11/66/978181166.db2.gz YWUFFHBFYVMSFY-OLQVQODUSA-N -1 0 251.260 -1.058 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)C1 ZINC000723252858 978182172 /nfs/dbraw/zinc/18/21/72/978182172.db2.gz BLFAKDKFVSUMJF-KVFPUHGPSA-N -1 0 265.287 -1.783 10 0 CAAERM COC(=O)C1(O)CN(S(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1 ZINC000723257033 978183384 /nfs/dbraw/zinc/18/33/84/978183384.db2.gz VTNGCNSZKKZKTN-KNVOCYPGSA-N -1 0 293.297 -1.601 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CCC(O)(CO)CC2)C1 ZINC000723272279 978191137 /nfs/dbraw/zinc/19/11/37/978191137.db2.gz PESVPZXMPKQSJF-DTORHVGOSA-N -1 0 293.341 -1.001 10 0 CAAERM COC(=O)[C@H](CO)NS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723275219 978193779 /nfs/dbraw/zinc/19/37/79/978193779.db2.gz VCCCUENDRNBCAQ-XVMARJQXSA-N -1 0 281.286 -1.697 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N[C@@H]2COC[C@@H]2O)C1 ZINC000723276343 978194466 /nfs/dbraw/zinc/19/44/66/978194466.db2.gz HYOHNYIUALODIN-CWKFCGSDSA-N -1 0 265.287 -1.471 10 0 CAAERM COC[C@@H](O)CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723276287 978194476 /nfs/dbraw/zinc/19/44/76/978194476.db2.gz HJVYIUPQGLYLFZ-BIIVOSGPSA-N -1 0 267.303 -1.224 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CC[C@@H](O)[C@@H](CO)C2)C1 ZINC000723286907 978199384 /nfs/dbraw/zinc/19/93/84/978199384.db2.gz NCFGTXUVSGIQOH-DOLQZWNJSA-N -1 0 293.341 -1.146 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CC[C@H](O)[C@H](CO)C2)C1 ZINC000723286909 978199400 /nfs/dbraw/zinc/19/94/00/978199400.db2.gz NCFGTXUVSGIQOH-QEYWKRMJSA-N -1 0 293.341 -1.146 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CC[C@H](O)[C@@H](CO)C2)C1 ZINC000723286908 978199476 /nfs/dbraw/zinc/19/94/76/978199476.db2.gz NCFGTXUVSGIQOH-IMSYWVGJSA-N -1 0 293.341 -1.146 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NC[C@@H]2C[C@@H]3COC[C@@H]3O2)C1 ZINC000724550500 978229729 /nfs/dbraw/zinc/22/97/29/978229729.db2.gz WYENFXMUBSQWCB-VGMNWLOBSA-N -1 0 286.284 -1.369 10 0 CAAERM C[C@@H](C(=O)[O-])N(C)C(=O)C[C@H]1CNCCS1(=O)=O ZINC000725005908 978251282 /nfs/dbraw/zinc/25/12/82/978251282.db2.gz WSZZIJSFKKIKMH-YUMQZZPRSA-N -1 0 278.330 -1.305 10 0 CAAERM Cn1ncc(N)c1C(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000725133097 978252821 /nfs/dbraw/zinc/25/28/21/978252821.db2.gz NRQNIPWLHYXNPS-ZETCQYMHSA-N -1 0 254.246 -1.072 10 0 CAAERM Cn1ncc(C(=O)N[C@H]2CCO[C@H]2C(=O)[O-])c1N ZINC000725144167 978253872 /nfs/dbraw/zinc/25/38/72/978253872.db2.gz WZDUMLJYEVCKKK-NKWVEPMBSA-N -1 0 254.246 -1.026 10 0 CAAERM Cn1ncc(C(=O)N[C@]2(C(=O)[O-])CCOC2)c1N ZINC000725162548 978254668 /nfs/dbraw/zinc/25/46/68/978254668.db2.gz IFMOQCKVBIWNRF-SNVBAGLBSA-N -1 0 254.246 -1.024 10 0 CAAERM CNC(=O)CNC(=O)Nc1cc(C(=O)[O-])nn1C ZINC000725220990 978264862 /nfs/dbraw/zinc/26/48/62/978264862.db2.gz GNHBPINYKOJMSH-UHFFFAOYSA-N -1 0 255.234 -1.014 10 0 CAAERM Cn1ncc(C(=O)[O-])c1NC(=O)N(CCO)CCO ZINC000725222107 978266710 /nfs/dbraw/zinc/26/67/10/978266710.db2.gz LSUCMNBVUJCZSD-UHFFFAOYSA-N -1 0 272.261 -1.063 10 0 CAAERM Cn1nc(NC(=O)N[C@@H]2COC[C@@H]2O)cc1C(=O)[O-] ZINC000725224196 978270982 /nfs/dbraw/zinc/27/09/82/978270982.db2.gz JUUBYWZSHYGWSR-VDTYLAMSSA-N -1 0 270.245 -1.001 10 0 CAAERM NS(=O)(=O)c1ccc([O-])c(S(N)(=O)=O)c1 ZINC000095713289 185019059 /nfs/dbraw/zinc/01/90/59/185019059.db2.gz RVNIHKNBJPMPCM-UHFFFAOYSA-N -1 0 252.273 -1.313 10 0 CAAERM C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000095921477 185032065 /nfs/dbraw/zinc/03/20/65/185032065.db2.gz GUBDMLZXXIDYSG-UMNNSDMVSA-N -1 0 267.303 -2.434 10 0 CAAERM CC[C@@](C)(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-] ZINC000094219537 529503550 /nfs/dbraw/zinc/50/35/50/529503550.db2.gz SUVKFDPDEUQKRH-GFCCVEGCSA-N -1 0 283.284 -1.084 10 0 CAAERM NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000040487061 571763938 /nfs/dbraw/zinc/76/39/38/571763938.db2.gz FFMIYIMKQIMDPK-RQJHMYQMSA-N -1 0 269.261 -2.276 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000050026916 571765821 /nfs/dbraw/zinc/76/58/21/571765821.db2.gz OWOFCNWTMWOOJJ-NTSWFWBYSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)N[C@@H]1CCC(=O)NC1 ZINC000104242625 185941167 /nfs/dbraw/zinc/94/11/67/185941167.db2.gz OJEKXGUWPSHGNF-PRJMDXOYSA-N -1 0 271.273 -1.506 10 0 CAAERM O=C([O-])COCC(=O)NC(=O)N[C@H]1CCC(=O)NC1 ZINC000104251746 185943999 /nfs/dbraw/zinc/94/39/99/185943999.db2.gz LDBKIYVWTPZRHC-LURJTMIESA-N -1 0 273.245 -1.808 10 0 CAAERM O=C([O-])CN(CC(=O)[O-])C(=O)NC1CC[NH2+]CC1 ZINC000104332378 185972825 /nfs/dbraw/zinc/97/28/25/185972825.db2.gz YVXWMXMFIGAKEO-UHFFFAOYSA-N -1 0 259.262 -1.081 10 0 CAAERM CN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)[O-])cn1 ZINC000111785443 186456286 /nfs/dbraw/zinc/45/62/86/186456286.db2.gz DBTKJAOYGUSMDQ-UHFFFAOYSA-N -1 0 273.270 -1.114 10 0 CAAERM O=C([O-])C=Cc1cn([C@@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000255004104 304024391 /nfs/dbraw/zinc/02/43/91/304024391.db2.gz OKZXFIFRXLDNKI-SCCFIOIKSA-N -1 0 298.251 -1.455 10 0 CAAERM O=C([O-])C(=O)N1CCN([C@H]2CCCCNC2=O)CC1 ZINC000364042523 304025331 /nfs/dbraw/zinc/02/53/31/304025331.db2.gz FIJWIGCPNXHXDV-VIFPVBQESA-N -1 0 269.301 -1.116 10 0 CAAERM [NH3+][C@@H](CSCS(=O)(=O)C[C@H](O)C(=O)[O-])C(=O)[O-] ZINC000012153673 303449559 /nfs/dbraw/zinc/44/95/59/303449559.db2.gz FUSRIFABMMOUAA-WHFBIAKZSA-N -1 0 287.315 -2.051 10 0 CAAERM O=C([O-])C[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468827 304074406 /nfs/dbraw/zinc/07/44/06/304074406.db2.gz AVXGJTCSQRUADR-NTSWFWBYSA-N -1 0 251.260 -1.309 10 0 CAAERM O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000015205729 372792174 /nfs/dbraw/zinc/79/21/74/372792174.db2.gz WVHAUDNUGBNUDZ-RACFRTOFSA-N -1 0 270.237 -1.042 10 0 CAAERM Nc1ncnc2c1ncn2C[C@H](O)[C@H](O)C(=O)[O-] ZINC000003872189 372768930 /nfs/dbraw/zinc/76/89/30/372768930.db2.gz LIEMBEWXEZJEEZ-NJGYIYPDSA-N -1 0 253.218 -1.785 10 0 endogenous,in-man CAAERM O=c1[n-]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017198444 372794788 /nfs/dbraw/zinc/79/47/88/372794788.db2.gz RHLSRGWIGPHHJW-FJFJXFQQSA-N -1 0 286.219 -2.130 10 0 CAAERM O=C([N-][C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O)C(F)(F)F ZINC000005827681 372776336 /nfs/dbraw/zinc/77/63/36/372776336.db2.gz BTJKTMMGILEELG-AIECOIEWSA-N -1 0 275.179 -2.535 10 0 CAAERM [NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000002561106 372776464 /nfs/dbraw/zinc/77/64/64/372776464.db2.gz YRBGKVIWMNEVCZ-WDSKDSINSA-N -1 0 291.260 -3.144 10 0 CAAERM O=C([N-][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O)C(F)(F)F ZINC000005827682 372777455 /nfs/dbraw/zinc/77/74/55/372777455.db2.gz BTJKTMMGILEELG-RXRWUWDJSA-N -1 0 275.179 -2.535 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000059760410 372787086 /nfs/dbraw/zinc/78/70/86/372787086.db2.gz PVJIKYBTTARCDP-RPJMYOHSSA-N -1 0 280.273 -1.942 10 0 CAAERM C[C@H](O)[C@H](O)c1nc2c(nc(N)[nH]c2=O)[n-]c1=O ZINC000014515280 372823060 /nfs/dbraw/zinc/82/30/60/372823060.db2.gz IZMMJLZUJAZKES-VHUNDSFISA-N -1 0 253.218 -1.997 10 0 CAAERM Cc1n[nH]cc1S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000037730395 372816390 /nfs/dbraw/zinc/81/63/90/372816390.db2.gz KDZPQJCBHWCJEN-FSPLSTOPSA-N -1 0 263.275 -1.170 10 0 CAAERM CS(=O)(=O)N1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000037828090 372819122 /nfs/dbraw/zinc/81/91/22/372819122.db2.gz QSXFLCPEPGYHRX-NSCUHMNNSA-N -1 0 262.287 -1.269 10 0 CAAERM Cn1ccnc1S[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000044963783 372835082 /nfs/dbraw/zinc/83/50/82/372835082.db2.gz KENJCTIXBHPRDX-XSEHCYKFSA-N -1 0 290.297 -1.596 10 0 in-vitro CAAERM C[C@H](O)[C@H](NS(=O)(=O)c1cn(C)cn1)C(=O)[O-] ZINC000052096042 372847115 /nfs/dbraw/zinc/84/71/15/372847115.db2.gz HGBVGAWAZUSBAU-FSPLSTOPSA-N -1 0 263.275 -1.468 10 0 CAAERM O=S(=O)([O-])OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000002545149 372865139 /nfs/dbraw/zinc/86/51/39/372865139.db2.gz OKUVUONOJCDUJY-MDMQIMBFSA-N -1 0 260.220 -3.394 10 0 CAAERM O=C([O-])c1cn(CCN2CCOCC2)c(=O)[nH]c1=O ZINC000094343397 372860187 /nfs/dbraw/zinc/86/01/87/372860187.db2.gz QIDNZQWOFXVKAS-UHFFFAOYSA-N -1 0 269.257 -1.433 10 0 CAAERM O=C([O-])c1cn([C@@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O ZINC000094343507 372860431 /nfs/dbraw/zinc/86/04/31/372860431.db2.gz KTWARZQRXCBKIB-RXMQYKEDSA-N -1 0 274.254 -1.406 10 0 CAAERM CS(=O)(=O)N1CC(Cn2cc(C(=O)[O-])nn2)C1 ZINC000409424589 372860476 /nfs/dbraw/zinc/86/04/76/372860476.db2.gz HERRDAGZNNEPLK-UHFFFAOYSA-N -1 0 260.275 -1.132 10 0 CAAERM CS(=O)(=O)CCn1cc(C(=O)[O-])c(=O)[nH]c1=O ZINC000094343368 372860926 /nfs/dbraw/zinc/86/09/26/372860926.db2.gz SZERAOXEYBGBFM-UHFFFAOYSA-N -1 0 262.243 -1.721 10 0 CAAERM O=C([O-])C=Cc1cn([C@H]2OC[C@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000100304907 372898704 /nfs/dbraw/zinc/89/87/04/372898704.db2.gz OKZXFIFRXLDNKI-DMIVMRHJSA-N -1 0 298.251 -1.867 10 0 CAAERM COCCS(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000042808049 372903303 /nfs/dbraw/zinc/90/33/03/372903303.db2.gz VYFCILAYCWIDMO-NKWVEPMBSA-N -1 0 253.276 -1.518 10 0 CAAERM O=C([O-])[C@@H]1CS[C@H](C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000044168834 372910115 /nfs/dbraw/zinc/91/01/15/372910115.db2.gz ZXWTVWBGSISHAX-JCFLJZJNSA-N -1 0 297.329 -3.072 10 0 CAAERM C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1[NH2+]C[C@H](C(=O)[O-])S1 ZINC000044170820 372914977 /nfs/dbraw/zinc/91/49/77/372914977.db2.gz LPOYXTWWFNURSG-MVEQLIQHSA-N -1 0 281.330 -2.044 10 0 CAAERM O=C([O-])[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O ZINC000033632561 372926493 /nfs/dbraw/zinc/92/64/93/372926493.db2.gz WVHAUDNUGBNUDZ-KZFLBEFCSA-N -1 0 270.237 -1.042 10 0 CAAERM Cn1ccnc1S[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000248120896 372932229 /nfs/dbraw/zinc/93/22/29/372932229.db2.gz KENJCTIXBHPRDX-MHYOJZRLSA-N -1 0 290.297 -1.596 10 0 CAAERM C[C@@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)O1 ZINC000408475997 372943291 /nfs/dbraw/zinc/94/32/91/372943291.db2.gz IUWLQVXFJOPYSX-RITPCOANSA-N -1 0 250.276 -1.515 10 0 CAAERM Nc1ncn(C[C@H](O)[C@@H](O)C(=O)[O-])c2ncnc1-2 ZINC000206126989 372957792 /nfs/dbraw/zinc/95/77/92/372957792.db2.gz YAPXQRIIFSWOAE-UJURSFKZSA-N -1 0 253.218 -1.834 10 0 CAAERM CCNS(=O)(=O)N1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643972754 372992207 /nfs/dbraw/zinc/99/22/07/372992207.db2.gz YYJAHUVFZQXCBL-ZCFIWIBFSA-N -1 0 275.290 -1.599 10 0 CAAERM O=C([O-])[C@@H]1Cn2cnnc2CN1S(=O)(=O)NC1CC1 ZINC000643972582 372992936 /nfs/dbraw/zinc/99/29/36/372992936.db2.gz VAIBAOMZLDMWPC-ZETCQYMHSA-N -1 0 287.301 -1.456 10 0 CAAERM CCNS(=O)(=O)N1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000643972753 372993416 /nfs/dbraw/zinc/99/34/16/372993416.db2.gz YYJAHUVFZQXCBL-LURJTMIESA-N -1 0 275.290 -1.599 10 0 CAAERM CCCNS(=O)(=O)N1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643972012 372993878 /nfs/dbraw/zinc/99/38/78/372993878.db2.gz IIEGATWAHWPJRB-SSDOTTSWSA-N -1 0 289.317 -1.209 10 0 CAAERM COC[C@@H](C)S(=O)(=O)NC1(C(=O)[O-])COC1 ZINC000309682091 373029593 /nfs/dbraw/zinc/02/95/93/373029593.db2.gz NJCQUVQQIQZRME-ZCFIWIBFSA-N -1 0 253.276 -1.206 10 0 CAAERM CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)N(C)C)C1 ZINC000020257824 373043080 /nfs/dbraw/zinc/04/30/80/373043080.db2.gz DTBSDNQRUKGASM-NKWVEPMBSA-N -1 0 252.292 -1.033 10 0 CAAERM NC(=O)C[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000036976687 373098163 /nfs/dbraw/zinc/09/81/63/373098163.db2.gz VURLUGDHMFZKLU-NTSWFWBYSA-N -1 0 278.286 -2.134 10 0 CAAERM Nc1ncn(C[C@H](O)[C@H](O)C(=O)[O-])c2ncnc1-2 ZINC000206126933 373136180 /nfs/dbraw/zinc/13/61/80/373136180.db2.gz YAPXQRIIFSWOAE-NJGYIYPDSA-N -1 0 253.218 -1.834 10 0 CAAERM O=C([O-])[C@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1 ZINC000032107331 373136651 /nfs/dbraw/zinc/13/66/51/373136651.db2.gz AGZXTDUDXXPCMJ-BIVRFLNRSA-N -1 0 253.276 -2.823 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O[C@@H](C)C(=O)[O-] ZINC000616583151 373189857 /nfs/dbraw/zinc/18/98/57/373189857.db2.gz MNLRQHMNZILYPY-XXHUDIOUSA-N -1 0 293.272 -2.580 10 0 CAAERM CO[C@@H]1[C@H](C(=O)[O-])O[C@@H](O)[C@H](O)[C@@H]1OC(C)=O ZINC000616583523 373189924 /nfs/dbraw/zinc/18/99/24/373189924.db2.gz TWWDUDTVZFUHLI-WENHOLORSA-N -1 0 250.203 -1.904 10 0 CAAERM [NH3+][C@@H]1[C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000616584058 373192395 /nfs/dbraw/zinc/19/23/95/373192395.db2.gz XHMJOUIAFHJHBW-RDQKPOQOSA-N -1 0 259.151 -3.138 10 0 CAAERM CS(=O)(=O)N1CC[C@@]2(C1)[C@H](C(=O)[O-])CCS2(=O)=O ZINC000226108011 373243267 /nfs/dbraw/zinc/24/32/67/373243267.db2.gz QZRZIWMWKCJYIS-IONNQARKSA-N -1 0 297.354 -1.090 10 0 CAAERM C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000248287697 373302235 /nfs/dbraw/zinc/30/22/35/373302235.db2.gz GUBDMLZXXIDYSG-IHKZFYOVSA-N -1 0 267.303 -2.434 10 0 CAAERM C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000248287699 373302504 /nfs/dbraw/zinc/30/25/04/373302504.db2.gz GUBDMLZXXIDYSG-YKOWBEQASA-N -1 0 267.303 -2.434 10 0 CAAERM O=C([O-])[C@@H]1O[C@H](OC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000044021656 373409608 /nfs/dbraw/zinc/40/96/08/373409608.db2.gz RRZLIYOEGIYOQP-LOLAFCHLSA-N -1 0 299.235 -1.869 10 0 in-vitro CAAERM Cn1ccnc1S[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000306121702 373479669 /nfs/dbraw/zinc/47/96/69/373479669.db2.gz KENJCTIXBHPRDX-CRYJZLASSA-N -1 0 290.297 -1.596 10 0 CAAERM O=C([O-])CCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000169722800 373634899 /nfs/dbraw/zinc/63/48/99/373634899.db2.gz PVJIKYBTTARCDP-QXFVGKKJSA-N -1 0 280.273 -1.942 10 0 CAAERM CCOCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000063153745 373638202 /nfs/dbraw/zinc/63/82/02/373638202.db2.gz NKUPXLXCJDJQEO-YUMQZZPRSA-N -1 0 267.303 -1.128 10 0 CAAERM CS(=O)(=O)N1CC[C@]2(C1)[C@@H](C(=O)[O-])CCS2(=O)=O ZINC000584621085 373658918 /nfs/dbraw/zinc/65/89/18/373658918.db2.gz QZRZIWMWKCJYIS-APPZFPTMSA-N -1 0 297.354 -1.090 10 0 CAAERM O=C([O-])[C@H]1O[C@H](OC(=O)c2cccnc2)[C@@H](O)[C@@H](O)[C@H]1O ZINC000575418024 373601385 /nfs/dbraw/zinc/60/13/85/373601385.db2.gz RRZLIYOEGIYOQP-YVMHYEQRSA-N -1 0 299.235 -1.869 10 0 CAAERM CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039796204 373656617 /nfs/dbraw/zinc/65/66/17/373656617.db2.gz BQSLGJHIAGOZCD-CIUDSAMLSA-N -1 0 289.332 -1.574 10 0 in-vitro CAAERM O=C([O-])CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169722750 373762951 /nfs/dbraw/zinc/76/29/51/373762951.db2.gz PVJIKYBTTARCDP-BEKOTUFOSA-N -1 0 280.273 -1.942 10 0 CAAERM O=C([O-])[C@@H]1CCCN1CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005134630 374025404 /nfs/dbraw/zinc/02/54/04/374025404.db2.gz QQBMYMKLRZUCDK-JZKKDOLYSA-N -1 0 277.273 -2.821 10 0 CAAERM O=C([O-])[C@H]1O[C@H](OC(=O)c2cccnc2)[C@H](O)[C@H](O)[C@H]1O ZINC000035645584 374027628 /nfs/dbraw/zinc/02/76/28/374027628.db2.gz RRZLIYOEGIYOQP-BSPPWYPYSA-N -1 0 299.235 -1.869 10 0 CAAERM Nc1ncnc2c1ncn2C[C@H](O)[C@@H](O)C(=O)[O-] ZINC000003872191 374041107 /nfs/dbraw/zinc/04/11/07/374041107.db2.gz LIEMBEWXEZJEEZ-UJURSFKZSA-N -1 0 253.218 -1.785 10 0 endogenous,in-man CAAERM [NH3+]CC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000003869331 374143145 /nfs/dbraw/zinc/14/31/45/374143145.db2.gz OBQMLSFOUZUIOB-RAZZTCBWSA-N -1 0 286.177 -3.383 10 0 in-vitro CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-] ZINC000071755824 374200642 /nfs/dbraw/zinc/20/06/42/374200642.db2.gz MNLRQHMNZILYPY-QOZPEHGKSA-N -1 0 293.272 -2.580 10 0 CAAERM O=C([O-])[C@H]1CNCCN1S(=O)(=O)c1ncccn1 ZINC000095073808 304198728 /nfs/dbraw/zinc/19/87/28/304198728.db2.gz CJOPMABCGQJKDQ-SSDOTTSWSA-N -1 0 272.286 -1.476 10 0 CAAERM O=C([O-])[C@H]1CNCCN1S(=O)(=O)c1cnccn1 ZINC000095073806 304198740 /nfs/dbraw/zinc/19/87/40/304198740.db2.gz HKVONRUREAVEQY-SSDOTTSWSA-N -1 0 272.286 -1.476 10 0 CAAERM CCN(CCOC)C(=O)NCC(=O)NCC(=O)[O-] ZINC000042496278 184556507 /nfs/dbraw/zinc/55/65/07/184556507.db2.gz YTOLHQASXFDZPG-UHFFFAOYSA-N -1 0 261.278 -1.135 10 0 CAAERM CCN(CCOC)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000042496250 184556508 /nfs/dbraw/zinc/55/65/08/184556508.db2.gz FBNMYZJBXZQSCN-SSDOTTSWSA-N -1 0 261.278 -1.007 10 0 CAAERM O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1COC1 ZINC000408147305 252225766 /nfs/dbraw/zinc/22/57/66/252225766.db2.gz CDYIFINYPPPGFN-UHFFFAOYSA-N -1 0 276.314 -1.156 10 0 CAAERM CCn1ncc(C(=O)[N-]S(=O)(=O)C2COC2)n1 ZINC000408147910 252226098 /nfs/dbraw/zinc/22/60/98/252226098.db2.gz JKWLHLSOGGKBSL-UHFFFAOYSA-N -1 0 260.275 -1.244 10 0 CAAERM O=C([N-]S(=O)(=O)[C@H]1CCOC1)[C@@H]1CNC(=O)C1 ZINC000408385480 252238889 /nfs/dbraw/zinc/23/88/89/252238889.db2.gz LRVNBWKAIVSNLL-BQBZGAKWSA-N -1 0 262.287 -1.643 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@H]1CCCO1)[C@H]1CNC(=O)C1 ZINC000408434592 252239202 /nfs/dbraw/zinc/23/92/02/252239202.db2.gz ZESASTNEJROACL-HTQZYQBOSA-N -1 0 276.314 -1.253 10 0 CAAERM O=C(CN1CCOCC1)[N-]S(=O)(=O)C1COC1 ZINC000408476524 252242276 /nfs/dbraw/zinc/24/22/76/252242276.db2.gz LWWNZSQGKXBPRV-UHFFFAOYSA-N -1 0 264.303 -1.837 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCO1 ZINC000408213168 252228187 /nfs/dbraw/zinc/22/81/87/252228187.db2.gz DRTBVNNRACNKBQ-ZJUUUORDSA-N -1 0 292.357 -1.058 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)c1cnccn1 ZINC000408208855 252228471 /nfs/dbraw/zinc/22/84/71/252228471.db2.gz YAEGLWKKYMGIQC-QMMMGPOBSA-N -1 0 286.313 -1.388 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCOC1 ZINC000408214291 252229213 /nfs/dbraw/zinc/22/92/13/252229213.db2.gz MJJIMJIUZWBUCE-IUCAKERBSA-N -1 0 278.330 -1.448 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCOC1 ZINC000408214289 252229520 /nfs/dbraw/zinc/22/95/20/252229520.db2.gz MJJIMJIUZWBUCE-BDAKNGLRSA-N -1 0 278.330 -1.448 10 0 CAAERM Cn1cc(CC(=O)[N-]S(=O)(=O)C2COC2)cn1 ZINC000408482335 252242423 /nfs/dbraw/zinc/24/24/23/252242423.db2.gz ZTVORXHEDVJMDP-UHFFFAOYSA-N -1 0 259.287 -1.193 10 0 CAAERM Cn1nnc2c1nccc2C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408475870 252242490 /nfs/dbraw/zinc/24/24/90/252242490.db2.gz HUZJQBWQUFUJMG-UHFFFAOYSA-N -1 0 297.296 -1.178 10 0 CAAERM COc1cc(C(=O)[N-]S(=O)(=O)C2COC2)nn1C ZINC000408477193 252242518 /nfs/dbraw/zinc/24/25/18/252242518.db2.gz NQSYBQCVDGROBR-UHFFFAOYSA-N -1 0 275.286 -1.113 10 0 CAAERM O=C(CN1CCCS1(=O)=O)[N-]S(=O)(=O)C1COC1 ZINC000408480036 252242537 /nfs/dbraw/zinc/24/25/37/252242537.db2.gz VTFCAHKBBBKYDX-UHFFFAOYSA-N -1 0 298.342 -2.133 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408475733 252242577 /nfs/dbraw/zinc/24/25/77/252242577.db2.gz GWWRRIGKACLPHX-MRVPVSSYSA-N -1 0 264.303 -1.838 10 0 CAAERM Cn1cccc(C(=O)[N-]S(=O)(=O)C2COC2)c1=O ZINC000408480700 252242623 /nfs/dbraw/zinc/24/26/23/252242623.db2.gz WZKJCKQWOGQILO-UHFFFAOYSA-N -1 0 272.282 -1.156 10 0 CAAERM CC(C)[C@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408482418 252243271 /nfs/dbraw/zinc/24/32/71/252243271.db2.gz HNXZOLVPDDNUHB-IONNQARKSA-N -1 0 278.330 -1.021 10 0 CAAERM CO[C@@]1(C(=O)[N-]S(=O)(=O)C2COC2)CCOC1 ZINC000408477105 252243371 /nfs/dbraw/zinc/24/33/71/252243371.db2.gz NMSYYDCHBJPKEJ-VIFPVBQESA-N -1 0 265.287 -1.363 10 0 CAAERM O=C(C[C@H]1CCCC(=O)N1)[N-]S(=O)(=O)C1COC1 ZINC000408475150 252243540 /nfs/dbraw/zinc/24/35/40/252243540.db2.gz BYJQFMYOEAKKJU-SSDOTTSWSA-N -1 0 276.314 -1.110 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)[C@H]1COCCO1 ZINC000408476444 252243550 /nfs/dbraw/zinc/24/35/50/252243550.db2.gz LOJNRQXJDCCZRS-SSDOTTSWSA-N -1 0 251.260 -1.753 10 0 CAAERM CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408499041 252243582 /nfs/dbraw/zinc/24/35/82/252243582.db2.gz MBEOIMZGVPEEHU-JGVFFNPUSA-N -1 0 276.314 -1.445 10 0 CAAERM O=C(CCN1C(=O)CCC1=O)[N-]S(=O)(=O)C1COC1 ZINC000408478178 252243609 /nfs/dbraw/zinc/24/36/09/252243609.db2.gz QFODMTSYYXMZFU-UHFFFAOYSA-N -1 0 290.297 -1.630 10 0 CAAERM COC(=O)CCCS(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000049061977 533398468 /nfs/dbraw/zinc/39/84/68/533398468.db2.gz CEXLIFZZQRDGAT-JGVFFNPUSA-N -1 0 295.313 -1.211 10 0 CAAERM CS(=O)(=O)NCCNC(=O)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000261963166 533399499 /nfs/dbraw/zinc/39/94/99/533399499.db2.gz AUVCPWUJNJLEPH-BQBZGAKWSA-N -1 0 264.303 -1.237 10 0 CAAERM Cc1nc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)cn1C ZINC000050253077 545624947 /nfs/dbraw/zinc/62/49/47/545624947.db2.gz KLGAURNDDZXJCI-SVGQVSJJSA-N -1 0 277.302 -1.159 10 0 CAAERM Cc1nc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cn1C ZINC000050253081 545624980 /nfs/dbraw/zinc/62/49/80/545624980.db2.gz KLGAURNDDZXJCI-YLWLKBPMSA-N -1 0 277.302 -1.159 10 0 CAAERM CCOCCS(=O)(=O)NC1(C(=O)[O-])COC1 ZINC000309720261 286122839 /nfs/dbraw/zinc/12/28/39/286122839.db2.gz BPERLYICMZEKPJ-UHFFFAOYSA-N -1 0 253.276 -1.204 10 0 CAAERM Nc1nc2c(nc(C(=O)[O-])c(=O)n2CCO)c(=O)[nH]1 ZINC000584659441 409473954 /nfs/dbraw/zinc/47/39/54/409473954.db2.gz OTRIQVUBYRCETC-UHFFFAOYSA-N -1 0 267.201 -1.835 10 0 CAAERM CN1C[C@H](CNC(=O)N2CCO[C@H](C(=O)[O-])C2)CC1=O ZINC000659413483 409557061 /nfs/dbraw/zinc/55/70/61/409557061.db2.gz OYCSQHWIHFVSQT-IUCAKERBSA-N -1 0 285.300 -1.040 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)CCC(=O)[O-] ZINC000659413045 409557993 /nfs/dbraw/zinc/55/79/93/409557993.db2.gz NYMVYHUCQJKRLL-SFYZADRCSA-N -1 0 294.329 -1.086 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)CCC(=O)[O-] ZINC000659412916 409558457 /nfs/dbraw/zinc/55/84/57/409558457.db2.gz NYMVYHUCQJKRLL-HTQZYQBOSA-N -1 0 294.329 -1.086 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000663127375 409618718 /nfs/dbraw/zinc/61/87/18/409618718.db2.gz LCSICMMGPRXQTD-OOJXKGFFSA-N -1 0 277.298 -1.365 10 0 CAAERM CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000003870799 169918245 /nfs/dbraw/zinc/91/82/45/169918245.db2.gz JINJZWSZQKHCIP-LUTUWXHWSA-N -1 0 291.256 -3.067 10 0 CAAERM NC(=O)C[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000005112939 170067035 /nfs/dbraw/zinc/06/70/35/170067035.db2.gz TUTIHHSZKFBMHM-RFZPGFLSSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005192165 170075427 /nfs/dbraw/zinc/07/54/27/170075427.db2.gz JEPVUMTVFPQKQE-DTULTOMQSA-N -1 0 283.302 -3.462 10 0 CAAERM O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000005224431 170077493 /nfs/dbraw/zinc/07/74/93/170077493.db2.gz VXMVXDITZWJXJN-RMPHRYRLSA-N -1 0 299.279 -1.403 10 0 CAAERM NS(=O)(=O)c1nnc(NC(=O)/C=C/C(=O)[O-])s1 ZINC000005925090 170156019 /nfs/dbraw/zinc/15/60/19/170156019.db2.gz MBXVRPOXAVAXEA-OWOJBTEDSA-N -1 0 278.271 -1.235 10 0 CAAERM O=C([O-])[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000006095839 170176310 /nfs/dbraw/zinc/17/63/10/170176310.db2.gz NLOPFVNXNMEEDI-UNLLLRGISA-N -1 0 298.247 -1.264 10 0 endogenous,world CAAERM CC(=O)N[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1O ZINC000006692583 170226520 /nfs/dbraw/zinc/22/65/20/170226520.db2.gz OROCJNDGXWMTBX-UFGQHTETSA-N -1 0 291.256 -3.067 10 0 CAAERM COc1ccc(C2(O)C(=O)[N-]C(=O)NC2=O)c(O)c1 ZINC000009694453 170384578 /nfs/dbraw/zinc/38/45/78/170384578.db2.gz WIFSNLVSBKXEFH-UHFFFAOYSA-N -1 0 266.209 -1.046 10 0 CAAERM NC(=O)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] ZINC000013541491 170560535 /nfs/dbraw/zinc/56/05/35/170560535.db2.gz MCLDRPGQOLWHRW-VIFPVBQESA-N -1 0 293.279 -1.139 10 0 CAAERM NC(=O)CC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)[O-] ZINC000014684263 170642167 /nfs/dbraw/zinc/64/21/67/170642167.db2.gz ILAITOFTZJRIFJ-RITPCOANSA-N -1 0 257.246 -1.900 10 0 endogenous,in-man CAAERM COCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019410435 170789200 /nfs/dbraw/zinc/78/92/00/170789200.db2.gz DWILOLDOXRZEPY-LURJTMIESA-N -1 0 253.276 -1.363 10 0 CAAERM CCS(=O)(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019411555 170789720 /nfs/dbraw/zinc/78/97/20/170789720.db2.gz OJFDDZXQQKRBDV-LURJTMIESA-N -1 0 273.332 -1.186 10 0 CAAERM Cn1cc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])cn1 ZINC000020215942 171078678 /nfs/dbraw/zinc/07/86/78/171078678.db2.gz GPGYYBFAPZSMEO-SSDOTTSWSA-N -1 0 254.246 -1.131 10 0 CAAERM Cn1cc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cn1 ZINC000020215940 171079100 /nfs/dbraw/zinc/07/91/00/171079100.db2.gz GPGYYBFAPZSMEO-ZETCQYMHSA-N -1 0 254.246 -1.131 10 0 CAAERM CSCC[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244569 171097578 /nfs/dbraw/zinc/09/75/78/171097578.db2.gz VOFNPQUMWNPKRP-LURJTMIESA-N -1 0 287.297 -1.001 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244571 171097599 /nfs/dbraw/zinc/09/75/99/171097599.db2.gz WLJLGPGWMJMMCY-NQXXGFSBSA-N -1 0 257.202 -2.373 10 0 CAAERM NC(=O)[C@H]1CCCN(S(=O)(=O)CCC(=O)[O-])C1 ZINC000020244892 171097627 /nfs/dbraw/zinc/09/76/27/171097627.db2.gz CJXWYUMSXKOKDC-ZETCQYMHSA-N -1 0 264.303 -1.012 10 0 CAAERM O=C([O-])[C@H]1CCCN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244601 171097840 /nfs/dbraw/zinc/09/78/40/171097840.db2.gz QUWZSCADQMCUFG-ZCFIWIBFSA-N -1 0 253.214 -1.248 10 0 CAAERM NC(=O)[C@@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1 ZINC000020244898 171098082 /nfs/dbraw/zinc/09/80/82/171098082.db2.gz IZGCWPNBHBONCA-ZCFIWIBFSA-N -1 0 250.276 -1.402 10 0 CAAERM NC(=O)C1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020245203 171098283 /nfs/dbraw/zinc/09/82/83/171098283.db2.gz IKZKIAFDQBNKBF-UHFFFAOYSA-N -1 0 250.276 -1.402 10 0 CAAERM O=C([O-])CS(=O)(=O)NCCN1CCOCC1 ZINC000020245067 171098424 /nfs/dbraw/zinc/09/84/24/171098424.db2.gz JRYLKYSQDTZLRL-UHFFFAOYSA-N -1 0 252.292 -1.677 10 0 CAAERM O=C([O-])CS(=O)(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000020245288 171098511 /nfs/dbraw/zinc/09/85/11/171098511.db2.gz OSAWSVMDCWHUNS-YFKPBYRVSA-N -1 0 257.289 -1.823 10 0 CAAERM Cc1c(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cnn1C ZINC000020250676 171103309 /nfs/dbraw/zinc/10/33/09/171103309.db2.gz XHUTWWNFQIDMQB-SSDOTTSWSA-N -1 0 254.246 -1.213 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCOCC1 ZINC000020254904 171107839 /nfs/dbraw/zinc/10/78/39/171107839.db2.gz IXEAWEAWHHDCGK-YUMQZZPRSA-N -1 0 280.302 -1.917 10 0 CAAERM C[C@H](O)[C@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020254984 171108780 /nfs/dbraw/zinc/10/87/80/171108780.db2.gz VQRGOAPJTXLZGL-BQBZGAKWSA-N -1 0 268.291 -2.013 10 0 CAAERM C[C@@H](O)[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020254978 171108959 /nfs/dbraw/zinc/10/89/59/171108959.db2.gz VQRGOAPJTXLZGL-RNFRBKRXSA-N -1 0 268.291 -2.013 10 0 CAAERM CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)N2CCOCC2)C1 ZINC000020255460 171109201 /nfs/dbraw/zinc/10/92/01/171109201.db2.gz AKSCKEKDSXSRQM-DTWKUNHWSA-N -1 0 294.329 -1.263 10 0 CAAERM NC(=O)CC[C@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020255388 171109228 /nfs/dbraw/zinc/10/92/28/171109228.db2.gz NSMGDFFTNITXGG-ZETCQYMHSA-N -1 0 295.317 -2.128 10 0 CAAERM CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)N2CCOCC2)C1 ZINC000020255459 171109541 /nfs/dbraw/zinc/10/95/41/171109541.db2.gz AKSCKEKDSXSRQM-RKDXNWHRSA-N -1 0 294.329 -1.263 10 0 CAAERM NC(=O)CC[C@@H](NS(=O)(=O)N1CCCC1)C(=O)[O-] ZINC000020255381 171109606 /nfs/dbraw/zinc/10/96/06/171109606.db2.gz ULSMANDLZVMZFW-SSDOTTSWSA-N -1 0 279.318 -1.365 10 0 CAAERM NC(=O)CC[C@H](NS(=O)(=O)N1CCCC1)C(=O)[O-] ZINC000020255384 171109673 /nfs/dbraw/zinc/10/96/73/171109673.db2.gz ULSMANDLZVMZFW-ZETCQYMHSA-N -1 0 279.318 -1.365 10 0 CAAERM CN(C)S(=O)(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000020257806 171112506 /nfs/dbraw/zinc/11/25/06/171112506.db2.gz JVXSDCYIRYBAKH-ZCFIWIBFSA-N -1 0 288.347 -1.730 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CSC(=O)N1 ZINC000020259128 171114789 /nfs/dbraw/zinc/11/47/89/171114789.db2.gz JWOVRLZJAXEJHV-ZLUOBGJFSA-N -1 0 260.271 -1.142 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1c[nH]c(=O)cn1 ZINC000020259087 171114823 /nfs/dbraw/zinc/11/48/23/171114823.db2.gz JXJXJTLSKJSFII-VDTYLAMSSA-N -1 0 253.214 -1.570 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)CCn1ccnn1 ZINC000020259098 171114841 /nfs/dbraw/zinc/11/48/41/171114841.db2.gz XAKBLUWBGRMRQU-JGVFFNPUSA-N -1 0 254.246 -1.285 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSC(=O)N1 ZINC000020259130 171114847 /nfs/dbraw/zinc/11/48/47/171114847.db2.gz JWOVRLZJAXEJHV-NGJCXOISSA-N -1 0 260.271 -1.142 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CN1CCCC1=O ZINC000020259153 171114858 /nfs/dbraw/zinc/11/48/58/171114858.db2.gz ZZVWPGIPXWTVIR-YUMQZZPRSA-N -1 0 256.258 -1.345 10 0 CAAERM NC(=O)C[C@@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259203 171114868 /nfs/dbraw/zinc/11/48/68/171114868.db2.gz DHOMJTMCMOXJQA-DMTCNVIQSA-N -1 0 261.259 -1.744 10 0 CAAERM C[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259185 171114875 /nfs/dbraw/zinc/11/48/75/171114875.db2.gz GABSZJDIDNMMSP-NTSWFWBYSA-N -1 0 255.234 -1.716 10 0 CAAERM C[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259186 171114882 /nfs/dbraw/zinc/11/48/82/171114882.db2.gz GABSZJDIDNMMSP-PHDIDXHHSA-N -1 0 255.234 -1.716 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CCn1ccnn1 ZINC000020259096 171114902 /nfs/dbraw/zinc/11/49/02/171114902.db2.gz XAKBLUWBGRMRQU-YUMQZZPRSA-N -1 0 254.246 -1.285 10 0 CAAERM NC(=O)C[C@H](NC(=O)CN1CCCC1=O)C(=O)[O-] ZINC000020259222 171114936 /nfs/dbraw/zinc/11/49/36/171114936.db2.gz FOGPIRUYGZCACL-LURJTMIESA-N -1 0 257.246 -1.946 10 0 CAAERM C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259181 171114937 /nfs/dbraw/zinc/11/49/37/171114937.db2.gz GABSZJDIDNMMSP-WDSKDSINSA-N -1 0 255.234 -1.716 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CSC(=O)N1 ZINC000020259127 171114941 /nfs/dbraw/zinc/11/49/41/171114941.db2.gz JWOVRLZJAXEJHV-SRQIZXRXSA-N -1 0 260.271 -1.142 10 0 CAAERM C[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])n1cncn1 ZINC000020259107 171115003 /nfs/dbraw/zinc/11/50/03/171115003.db2.gz NJJKWKPDYUVCGW-BWZBUEFSSA-N -1 0 254.246 -1.115 10 0 CAAERM C[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])n1cccn1 ZINC000020259191 171115005 /nfs/dbraw/zinc/11/50/05/171115005.db2.gz FZTUZBSYRUUHRE-NKWVEPMBSA-N -1 0 254.246 -1.111 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1c[nH]c(=O)cn1 ZINC000020259091 171115014 /nfs/dbraw/zinc/11/50/14/171115014.db2.gz JXJXJTLSKJSFII-IYSWYEEDSA-N -1 0 253.214 -1.570 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)[C@@H]1CSC(=O)N1 ZINC000020259132 171115074 /nfs/dbraw/zinc/11/50/74/171115074.db2.gz JWOVRLZJAXEJHV-HCWXCVPCSA-N -1 0 260.271 -1.142 10 0 CAAERM C[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-])n1cncn1 ZINC000020259105 171115083 /nfs/dbraw/zinc/11/50/83/171115083.db2.gz NJJKWKPDYUVCGW-XLPZGREQSA-N -1 0 254.246 -1.115 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-] ZINC000020259649 171115274 /nfs/dbraw/zinc/11/52/74/171115274.db2.gz UHNOKQIZKTXVLU-RXMQYKEDSA-N -1 0 268.229 -1.782 10 0 CAAERM NC(=O)CC[C@H](NC(=O)CCn1ccnn1)C(=O)[O-] ZINC000020259652 171115322 /nfs/dbraw/zinc/11/53/22/171115322.db2.gz JLLWYTFRAIQKDY-ZETCQYMHSA-N -1 0 269.261 -1.497 10 0 CAAERM CS(=O)(=O)CC[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)[O-] ZINC000020259688 171115330 /nfs/dbraw/zinc/11/53/30/171115330.db2.gz UTVOAWHOTSXGLL-YFKPBYRVSA-N -1 0 291.285 -1.679 10 0 CAAERM C[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259654 171115335 /nfs/dbraw/zinc/11/53/35/171115335.db2.gz UVTANKCOLKKQNY-RQJHMYQMSA-N -1 0 269.261 -1.326 10 0 CAAERM CS(=O)(=O)CC[C@@H](NC(=O)C1=COCCO1)C(=O)[O-] ZINC000020259689 171115394 /nfs/dbraw/zinc/11/53/94/171115394.db2.gz PCYFVDUMKGGIML-SSDOTTSWSA-N -1 0 293.297 -1.121 10 0 CAAERM NC(=O)CC[C@H](NC(=O)[C@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259668 171115422 /nfs/dbraw/zinc/11/54/22/171115422.db2.gz PLBBIAIKGBXLAG-CRCLSJGQSA-N -1 0 275.286 -1.354 10 0 CAAERM NC(=O)CC[C@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-] ZINC000020259650 171115580 /nfs/dbraw/zinc/11/55/80/171115580.db2.gz UHNOKQIZKTXVLU-YFKPBYRVSA-N -1 0 268.229 -1.782 10 0 CAAERM C[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259655 171115610 /nfs/dbraw/zinc/11/56/10/171115610.db2.gz UVTANKCOLKKQNY-NKWVEPMBSA-N -1 0 269.261 -1.326 10 0 CAAERM CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2cncn2)C1 ZINC000020259853 171116194 /nfs/dbraw/zinc/11/61/94/171116194.db2.gz YKMCZAYKQJEQRY-HTQZYQBOSA-N -1 0 254.246 -1.021 10 0 CAAERM NC(=O)[C@H]1CCCN1S(=O)(=O)CCC(=O)[O-] ZINC000020294161 171134352 /nfs/dbraw/zinc/13/43/52/171134352.db2.gz UCIUUPYZNWMBPW-ZCFIWIBFSA-N -1 0 250.276 -1.259 10 0 CAAERM CNC(=O)NC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-] ZINC000020421046 171186736 /nfs/dbraw/zinc/18/67/36/171186736.db2.gz WFFBAFYTHSBBCX-SCSAIBSYSA-N -1 0 252.248 -1.670 10 0 CAAERM C[C@H](C(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)NC(N)=O ZINC000020421338 171186945 /nfs/dbraw/zinc/18/69/45/171186945.db2.gz KJRKVZICFLGVAO-IUYQGCFVSA-N -1 0 252.248 -1.542 10 0 CAAERM COCCNC(=O)[C@H](C)S(=O)(=O)CC(=O)[O-] ZINC000020421063 171186957 /nfs/dbraw/zinc/18/69/57/171186957.db2.gz DBLVDNCJRCTQME-LURJTMIESA-N -1 0 253.276 -1.363 10 0 CAAERM CNC(=O)NC(=O)[C@@H](C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421363 171187036 /nfs/dbraw/zinc/18/70/36/171187036.db2.gz RXOUKYDIDRTYPA-RFZPGFLSSA-N -1 0 266.275 -1.282 10 0 CAAERM C[C@H](C(=O)[O-])S(=O)(=O)[C@H](C)C(=O)NC(N)=O ZINC000020421342 171187242 /nfs/dbraw/zinc/18/72/42/171187242.db2.gz KJRKVZICFLGVAO-QWWZWVQMSA-N -1 0 252.248 -1.542 10 0 CAAERM C[C@H](C(=O)NC(N)=O)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421339 171187292 /nfs/dbraw/zinc/18/72/92/171187292.db2.gz KJRKVZICFLGVAO-DMTCNVIQSA-N -1 0 252.248 -1.542 10 0 CAAERM COCCNC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-] ZINC000020421062 171187339 /nfs/dbraw/zinc/18/73/39/171187339.db2.gz DBLVDNCJRCTQME-ZCFIWIBFSA-N -1 0 253.276 -1.363 10 0 CAAERM C[C@H](C(=O)NC(N)=O)S(=O)(=O)CCC(=O)[O-] ZINC000020421521 171187891 /nfs/dbraw/zinc/18/78/91/171187891.db2.gz CMHSVWKQWNNANZ-SCSAIBSYSA-N -1 0 252.248 -1.541 10 0 CAAERM NC(=O)Cn1c2ccc(C(=O)[O-])cc2[nH]c(=O)c1=O ZINC000020593122 171262472 /nfs/dbraw/zinc/26/24/72/171262472.db2.gz MBKGBECQIZSMOM-UHFFFAOYSA-N -1 0 263.209 -1.127 10 0 CAAERM CN1C(=O)C(=O)N(CCn2cc(C(=O)[O-])nn2)C1=O ZINC000020596704 171265432 /nfs/dbraw/zinc/26/54/32/171265432.db2.gz UXHGODQGCJWBSR-UHFFFAOYSA-N -1 0 267.201 -1.603 10 0 CAAERM NC(=O)[C@@H]1CCCN1CCn1cc(C(=O)[O-])nn1 ZINC000020596823 171265463 /nfs/dbraw/zinc/26/54/63/171265463.db2.gz VHGORNOMGYEYPI-QMMMGPOBSA-N -1 0 253.262 -1.074 10 0 CAAERM O=C([O-])c1cn(CCn2ccc(=O)[nH]c2=O)nn1 ZINC000020596707 171265739 /nfs/dbraw/zinc/26/57/39/171265739.db2.gz KEEQVCJDYAIPDX-UHFFFAOYSA-N -1 0 251.202 -1.474 10 0 CAAERM NC(=O)[C@H]1CCCN1CCn1cc(C(=O)[O-])nn1 ZINC000020596824 171265766 /nfs/dbraw/zinc/26/57/66/171265766.db2.gz VHGORNOMGYEYPI-MRVPVSSYSA-N -1 0 253.262 -1.074 10 0 CAAERM Cc1cnc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cn1 ZINC000022175561 171370596 /nfs/dbraw/zinc/37/05/96/171370596.db2.gz ZUGNSCUJVDYDKA-ZCFIWIBFSA-N -1 0 252.230 -1.157 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N1CCC[C@H](O)C1 ZINC000035187138 172041411 /nfs/dbraw/zinc/04/14/11/172041411.db2.gz PGEUXKJYQHTGBT-QMMMGPOBSA-N -1 0 253.258 -1.068 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N1CCN(CCO)CC1 ZINC000035187888 172042800 /nfs/dbraw/zinc/04/28/00/172042800.db2.gz YPAWTXVFPXDKAN-UHFFFAOYSA-N -1 0 282.300 -1.915 10 0 CAAERM CC[C@H](NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000035233158 172073170 /nfs/dbraw/zinc/07/31/70/172073170.db2.gz LPKAIFPKICZKMM-BYPYZUCNSA-N -1 0 277.258 -1.795 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000035304561 172118313 /nfs/dbraw/zinc/11/83/13/172118313.db2.gz MQKWHLMQSDRDOH-MRVPVSSYSA-N -1 0 257.290 -1.273 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000035305527 172119718 /nfs/dbraw/zinc/11/97/18/172119718.db2.gz HNKSTKVFGFDLTG-JTQLQIEISA-N -1 0 278.330 -1.304 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)CN1CSCC1=O ZINC000035383544 172166033 /nfs/dbraw/zinc/16/60/33/172166033.db2.gz LJHJBMBICWODQA-UHFFFAOYSA-N -1 0 275.286 -2.164 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)C1=NNC(=O)CC1 ZINC000035383903 172166509 /nfs/dbraw/zinc/16/65/09/172166509.db2.gz LQOHKPISXDPUIC-UHFFFAOYSA-N -1 0 256.218 -2.431 10 0 CAAERM CC(C)N1C[C@@H](C(=O)NCC(=O)NCC(=O)[O-])CC1=O ZINC000035383700 172166558 /nfs/dbraw/zinc/16/65/58/172166558.db2.gz JXVARXZNRORKIN-QMMMGPOBSA-N -1 0 285.300 -1.440 10 0 CAAERM CC(C)[C@@H](NC(N)=O)C(=O)NCC(=O)NCC(=O)[O-] ZINC000035383909 172166567 /nfs/dbraw/zinc/16/65/67/172166567.db2.gz DLDWBYRCYBZCPA-MRVPVSSYSA-N -1 0 274.277 -2.004 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)c1c[nH]c(=O)cn1 ZINC000035384180 172166574 /nfs/dbraw/zinc/16/65/74/172166574.db2.gz JOYUTXJLWGRCEF-UHFFFAOYSA-N -1 0 254.202 -2.300 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)[C@@H]1CSC(=O)N1 ZINC000035384201 172166583 /nfs/dbraw/zinc/16/65/83/172166583.db2.gz CWOGVGRQGQSUER-BYPYZUCNSA-N -1 0 261.259 -1.872 10 0 CAAERM NC(=O)CSCCC(=O)NCC(=O)NCC(=O)[O-] ZINC000035383851 172166603 /nfs/dbraw/zinc/16/66/03/172166603.db2.gz UZORONFEVZOCCA-UHFFFAOYSA-N -1 0 277.302 -2.088 10 0 CAAERM Cc1cc(OCC(=O)NCC(=O)NCC(=O)[O-])no1 ZINC000035384109 172166757 /nfs/dbraw/zinc/16/67/57/172166757.db2.gz XEJOMHYEWMEIAK-UHFFFAOYSA-N -1 0 271.229 -1.321 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000035383798 172166790 /nfs/dbraw/zinc/16/67/90/172166790.db2.gz PVMQHIOMXPHZPZ-ZCFIWIBFSA-N -1 0 278.286 -2.262 10 0 CAAERM Cn1cc(/C=C/C(=O)NCC(=O)NCC(=O)[O-])cn1 ZINC000035383856 172166794 /nfs/dbraw/zinc/16/67/94/172166794.db2.gz DPZQMYSTUYGWJC-NSCUHMNNSA-N -1 0 266.257 -1.250 10 0 CAAERM C[C@@]1(NC(=O)CNCC(=O)[O-])CCS(=O)(=O)C1 ZINC000035384833 172167211 /nfs/dbraw/zinc/16/72/11/172167211.db2.gz OECJPVXDTPHATC-SECBINFHSA-N -1 0 264.303 -1.646 10 0 CAAERM O=C([O-])CNC(=O)CNc1ncnc2nc[nH]c21 ZINC000035384585 172167325 /nfs/dbraw/zinc/16/73/25/172167325.db2.gz UBRZLZRUNNVWQG-UHFFFAOYSA-N -1 0 250.218 -1.034 10 0 CAAERM CN(C(=O)CNCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035385281 172168311 /nfs/dbraw/zinc/16/83/11/172168311.db2.gz IHPDNGATMIFQGM-SSDOTTSWSA-N -1 0 264.303 -1.694 10 0 CAAERM C[C@H](NCC(=O)N(C)CC(=O)NC1CC1)C(=O)[O-] ZINC000035387158 172168871 /nfs/dbraw/zinc/16/88/71/172168871.db2.gz MZJSIHMYIAQHMJ-ZETCQYMHSA-N -1 0 257.290 -1.214 10 0 CAAERM C[C@@H](NCC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388338 172170188 /nfs/dbraw/zinc/17/01/88/172170188.db2.gz AQHFBMYXPDUCTQ-RNFRBKRXSA-N -1 0 264.303 -1.648 10 0 CAAERM C[C@@H](NCC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388342 172170549 /nfs/dbraw/zinc/17/05/49/172170549.db2.gz AQHFBMYXPDUCTQ-RQJHMYQMSA-N -1 0 264.303 -1.648 10 0 CAAERM C[C@@H](NCC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388095 172170947 /nfs/dbraw/zinc/17/09/47/172170947.db2.gz HKQQGKKHTALCLW-SFYZADRCSA-N -1 0 278.330 -1.305 10 0 CAAERM O=C([O-])CCCS(=O)(=O)N1CCN(CCO)CC1 ZINC000035609604 172295276 /nfs/dbraw/zinc/29/52/76/172295276.db2.gz NNHKMPZSCWVWHR-UHFFFAOYSA-N -1 0 280.346 -1.209 10 0 CAAERM CN(CC(N)=O)S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000035651846 172327957 /nfs/dbraw/zinc/32/79/57/172327957.db2.gz WJDVUJGKWBNPRE-UHFFFAOYSA-N -1 0 276.274 -1.927 10 0 CAAERM O=C([O-])Cn1cc(S(=O)(=O)NCCCO)cn1 ZINC000035651862 172328266 /nfs/dbraw/zinc/32/82/66/172328266.db2.gz FVIMIZOZIPKUHT-UHFFFAOYSA-N -1 0 263.275 -1.372 10 0 CAAERM NC(=O)c1cc(NCC(=O)NCC(=O)[O-])ccn1 ZINC000035673008 172344473 /nfs/dbraw/zinc/34/44/73/172344473.db2.gz CIFVCZJBCFIIQZ-UHFFFAOYSA-N -1 0 252.230 -1.207 10 0 CAAERM O=C([O-])CCN1CCN(C(=O)[C@H]2CCC(=O)N2)CC1 ZINC000035686937 172354268 /nfs/dbraw/zinc/35/42/68/172354268.db2.gz ADECYNAHOXAZAF-SECBINFHSA-N -1 0 269.301 -1.116 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)c1cnsn1)C(=O)[O-] ZINC000035687426 172355369 /nfs/dbraw/zinc/35/53/69/172355369.db2.gz BSBCGOUBQIZROK-SCSAIBSYSA-N -1 0 258.259 -1.013 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)c1cnns1)C(=O)[O-] ZINC000035687558 172355790 /nfs/dbraw/zinc/35/57/90/172355790.db2.gz HBZBBXVOTXJWBW-SCSAIBSYSA-N -1 0 258.259 -1.013 10 0 CAAERM CN(C)C(=O)[C@H]1CCCN1S(=O)(=O)CC(=O)[O-] ZINC000036133677 172456548 /nfs/dbraw/zinc/45/65/48/172456548.db2.gz XDBWUUGDUJXGER-SSDOTTSWSA-N -1 0 264.303 -1.047 10 0 CAAERM Cc1cc(C)n(CC(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1 ZINC000036868999 172767315 /nfs/dbraw/zinc/76/73/15/172767315.db2.gz DGYRKKAMGFZBFX-QMMMGPOBSA-N -1 0 268.273 -1.055 10 0 CAAERM NC(=O)CNc1ccc(S(N)(=O)=O)cc1C(=O)[O-] ZINC000037302290 173108463 /nfs/dbraw/zinc/10/84/63/173108463.db2.gz VFKPFQQVSNAXHF-UHFFFAOYSA-N -1 0 273.270 -1.071 10 0 CAAERM COCCOCC(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000037414160 173190863 /nfs/dbraw/zinc/19/08/63/173190863.db2.gz LHBUXNSCGZVOFC-SSDOTTSWSA-N -1 0 262.262 -1.516 10 0 CAAERM CCCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000037432388 173202368 /nfs/dbraw/zinc/20/23/68/173202368.db2.gz BZPMRIDGGCHBKW-XLPZGREQSA-N -1 0 296.345 -1.346 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)CN(C)c1ncccn1)C(=O)[O-] ZINC000037431939 173202383 /nfs/dbraw/zinc/20/23/83/173202383.db2.gz SSSTYCZYUIFKAK-APPZFPTMSA-N -1 0 268.273 -1.137 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000037432129 173202577 /nfs/dbraw/zinc/20/25/77/173202577.db2.gz XQGRXRRZUYLRRC-FSDSQADBSA-N -1 0 265.287 -1.629 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000037432435 173202745 /nfs/dbraw/zinc/20/27/45/173202745.db2.gz LTIHTNHWUSLWKS-VHWMUFPASA-N -1 0 271.229 -2.444 10 0 CAAERM C[C@H](O)[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)[O-] ZINC000037432394 173202775 /nfs/dbraw/zinc/20/27/75/173202775.db2.gz QZYHYGRNOOUTKP-FXQIFTODSA-N -1 0 294.329 -1.639 10 0 CAAERM C[C@@H](NC(=O)CCS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000037434641 173205408 /nfs/dbraw/zinc/20/54/08/173205408.db2.gz BWOPBIFYECZLRR-MRVPVSSYSA-N -1 0 294.329 -1.372 10 0 CAAERM O=C([O-])[C@@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1 ZINC000037435950 173206633 /nfs/dbraw/zinc/20/66/33/173206633.db2.gz ZFPDLEQVLSZCAP-SSDOTTSWSA-N -1 0 269.257 -1.139 10 0 CAAERM O=C([O-])[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1 ZINC000037435948 173206999 /nfs/dbraw/zinc/20/69/99/173206999.db2.gz ZFPDLEQVLSZCAP-ZETCQYMHSA-N -1 0 269.257 -1.139 10 0 CAAERM COCCSCC(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000037450168 173216631 /nfs/dbraw/zinc/21/66/31/173216631.db2.gz DTNOMPZBYNYFMS-ZCFIWIBFSA-N -1 0 264.303 -1.189 10 0 CAAERM Cn1nc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1=O ZINC000037449112 173216752 /nfs/dbraw/zinc/21/67/52/173216752.db2.gz ZXBAWKQUPDFXHO-HTRCEHHLSA-N -1 0 267.241 -1.560 10 0 CAAERM Cn1nc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])ccc1=O ZINC000037449114 173216776 /nfs/dbraw/zinc/21/67/76/173216776.db2.gz ZXBAWKQUPDFXHO-SVRRBLITSA-N -1 0 267.241 -1.560 10 0 CAAERM CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])C(C)C ZINC000037450103 173216896 /nfs/dbraw/zinc/21/68/96/173216896.db2.gz LSVUOVKRAWJOFH-CBAPKCEASA-N -1 0 273.289 -1.408 10 0 CAAERM Cn1nc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1=O ZINC000037449115 173216972 /nfs/dbraw/zinc/21/69/72/173216972.db2.gz ZXBAWKQUPDFXHO-XPUUQOCRSA-N -1 0 267.241 -1.560 10 0 CAAERM CC(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])C(C)C ZINC000037450104 173216980 /nfs/dbraw/zinc/21/69/80/173216980.db2.gz LSVUOVKRAWJOFH-IONNQARKSA-N -1 0 273.289 -1.408 10 0 CAAERM NC(=O)CC[C@H](NC(=O)CCSCC(N)=O)C(=O)[O-] ZINC000037453060 173219111 /nfs/dbraw/zinc/21/91/11/173219111.db2.gz MSVSZTFLHOHBTQ-LURJTMIESA-N -1 0 291.329 -1.570 10 0 CAAERM CNC(=O)[C@H](C)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000037594467 173544228 /nfs/dbraw/zinc/54/42/28/173544228.db2.gz DRFXJWVSAYSHID-JGVFFNPUSA-N -1 0 278.330 -1.305 10 0 CAAERM CCN(CC(=O)NC)S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037732048 173652813 /nfs/dbraw/zinc/65/28/13/173652813.db2.gz FLNHLIFKMUKAPY-UHFFFAOYSA-N -1 0 290.301 -1.136 10 0 CAAERM NC(=O)CC[C@H](NS(=O)(=O)c1cn[nH]c1)C(=O)[O-] ZINC000037744814 173667156 /nfs/dbraw/zinc/66/71/56/173667156.db2.gz YHFVMWOALZJFBU-LURJTMIESA-N -1 0 276.274 -1.593 10 0 CAAERM O=C([O-])[C@H]1C[C@H]1C(=O)N(CCO)[C@H]1CCS(=O)(=O)C1 ZINC000037830279 173787905 /nfs/dbraw/zinc/78/79/05/173787905.db2.gz YHHKFSUUEMHVCQ-YIZRAAEISA-N -1 0 291.325 -1.285 10 0 CAAERM O=C([O-])/C=C/C(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000037830291 173788095 /nfs/dbraw/zinc/78/80/95/173788095.db2.gz TWQPFPZBYFBHAK-FHKCNRDCSA-N -1 0 277.298 -1.365 10 0 CAAERM COCCNC(=O)CN(C)C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000037834292 173791295 /nfs/dbraw/zinc/79/12/95/173791295.db2.gz AKXSWHVRZCUEFR-HTQZYQBOSA-N -1 0 258.274 -1.072 10 0 CAAERM COCCNC(=O)CN(C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000037834291 173791383 /nfs/dbraw/zinc/79/13/83/173791383.db2.gz AKXSWHVRZCUEFR-YUMQZZPRSA-N -1 0 258.274 -1.072 10 0 CAAERM CCN(CCO)S(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000037836773 173795004 /nfs/dbraw/zinc/79/50/04/173795004.db2.gz JWUAMIOPPSPAPP-UHFFFAOYSA-N -1 0 277.302 -1.029 10 0 CAAERM O=C([O-])c1cc(S(=O)(=O)N(CCO)CCO)c[nH]1 ZINC000037838764 173796093 /nfs/dbraw/zinc/79/60/93/173796093.db2.gz DVXKOYRVMRRZNB-UHFFFAOYSA-N -1 0 278.286 -1.312 10 0 CAAERM C[C@H](C(=O)[O-])[S@](=O)CC(=O)N1CCN(C)CC1 ZINC000037922144 173861144 /nfs/dbraw/zinc/86/11/44/173861144.db2.gz MQVZYCHGNKMNQD-RBHXEPJQSA-N -1 0 262.331 -1.018 10 0 CAAERM CCN(CCC(=O)[O-])C(=O)C=C1CC(=O)NC(=O)N1 ZINC000038022408 174002966 /nfs/dbraw/zinc/00/29/66/174002966.db2.gz IZBAZPGTKQUKCK-UHFFFAOYSA-N -1 0 269.257 -1.071 10 0 CAAERM CCN(CCC(=O)[O-])[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000038025042 174009224 /nfs/dbraw/zinc/00/92/24/174009224.db2.gz KRHNXNJFHYDQDW-SFYZADRCSA-N -1 0 251.304 -1.059 10 0 CAAERM O=C([O-])Cn1cc(NC(=O)C=C2CC(=O)NC(=O)N2)cn1 ZINC000038029978 174021403 /nfs/dbraw/zinc/02/14/03/174021403.db2.gz FNYBKVJVCPZSPG-UHFFFAOYSA-N -1 0 293.239 -1.475 10 0 CAAERM O=C([O-])/C=C/C(=O)NC(=O)NC[C@@H]1COCCO1 ZINC000038063159 174074385 /nfs/dbraw/zinc/07/43/85/174074385.db2.gz ILTJBJHNAMQHEI-QOHHWTFISA-N -1 0 258.230 -1.132 10 0 CAAERM O=C([O-])/C=C/C(=O)NC(=O)NC[C@H]1COCCO1 ZINC000038063160 174074867 /nfs/dbraw/zinc/07/48/67/174074867.db2.gz ILTJBJHNAMQHEI-HIXXPVPXSA-N -1 0 258.230 -1.132 10 0 CAAERM NC(=O)C1CCC(Nc2n[nH]c(=O)[n-]c2=O)CC1 ZINC000038092092 174106014 /nfs/dbraw/zinc/10/60/14/174106014.db2.gz NBGPORIVYRQIFB-UHFFFAOYSA-N -1 0 253.262 -1.086 10 0 CAAERM O=C([O-])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000038956160 174160341 /nfs/dbraw/zinc/16/03/41/174160341.db2.gz GAGYTXTVUMXAOC-RRKCRQDMSA-N -1 0 272.213 -2.125 10 0 in-vitro CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCC(=O)[O-] ZINC000039805878 174172919 /nfs/dbraw/zinc/17/29/19/174172919.db2.gz OAGVHWYIBZMWLA-YFKPBYRVSA-N -1 0 261.234 -2.505 10 0 CAAERM NC(=O)C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000040532919 174318410 /nfs/dbraw/zinc/31/84/10/174318410.db2.gz YHPAMUVMMXFPOK-RITPCOANSA-N -1 0 293.301 -2.199 10 0 CAAERM O=C([O-])[C@@H]1CC(=O)N(CC(=O)N2CCOCC2)C1 ZINC000040543870 174323875 /nfs/dbraw/zinc/32/38/75/174323875.db2.gz DFNVJBFSSXQVMP-MRVPVSSYSA-N -1 0 256.258 -1.222 10 0 CAAERM NC(=O)C[C@H](NC(=O)NC1CCC(O)CC1)C(=O)[O-] ZINC000040548709 174326062 /nfs/dbraw/zinc/32/60/62/174326062.db2.gz ULWDXVRAUSGBHT-RRQHEKLDSA-N -1 0 273.289 -1.082 10 0 CAAERM CCN1CCN(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000040557628 174332260 /nfs/dbraw/zinc/33/22/60/174332260.db2.gz NINCNZNZKKOKBG-QMMMGPOBSA-N -1 0 272.305 -1.338 10 0 CAAERM NC(=O)[C@@H]1CCCN1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040558538 174333139 /nfs/dbraw/zinc/33/31/39/174333139.db2.gz OVFPFVMTJBHYQX-CSMHCCOUSA-N -1 0 271.273 -1.424 10 0 CAAERM CC(C)NC(=O)CNC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040580143 174343875 /nfs/dbraw/zinc/34/38/75/174343875.db2.gz ZFQMZSZXPFRWPE-LURJTMIESA-N -1 0 274.277 -1.861 10 0 CAAERM COC(=O)CCN(C)C(=O)Cn1[n-]c(=O)ccc1=O ZINC000042277680 174673986 /nfs/dbraw/zinc/67/39/86/174673986.db2.gz HQPNSLMJXKRUIF-UHFFFAOYSA-N -1 0 269.257 -1.442 10 0 CAAERM CNC(=O)[C@H]1CCCN1C(=O)N[C@H](CCO)C(=O)[O-] ZINC000042397167 174709654 /nfs/dbraw/zinc/70/96/54/174709654.db2.gz AETQYRYBHBCIKX-HTQZYQBOSA-N -1 0 273.289 -1.258 10 0 CAAERM NC(=O)[C@H]1CCCCN1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042407144 174712721 /nfs/dbraw/zinc/71/27/21/174712721.db2.gz BGVJPVWGOJKEHO-NKWVEPMBSA-N -1 0 259.262 -1.519 10 0 CAAERM NC(=O)[C@H]1CCCCN1C(=O)N[C@H](CO)C(=O)[O-] ZINC000042407148 174712848 /nfs/dbraw/zinc/71/28/48/174712848.db2.gz BGVJPVWGOJKEHO-RNFRBKRXSA-N -1 0 259.262 -1.519 10 0 CAAERM NC(=O)[C@@H]1CCCCN1C(=O)N[C@H](CO)C(=O)[O-] ZINC000042407146 174712968 /nfs/dbraw/zinc/71/29/68/174712968.db2.gz BGVJPVWGOJKEHO-RQJHMYQMSA-N -1 0 259.262 -1.519 10 0 CAAERM C[C@H](C(=O)[O-])S(=O)(=O)N(C)CC(=O)NC1CC1 ZINC000042522587 174773628 /nfs/dbraw/zinc/77/36/28/174773628.db2.gz RVOPUZLKJIXDKQ-ZCFIWIBFSA-N -1 0 264.303 -1.000 10 0 CAAERM C[C@@H](C(=O)[O-])S(=O)(=O)NC1CCS(=O)(=O)CC1 ZINC000042522750 174773638 /nfs/dbraw/zinc/77/36/38/174773638.db2.gz XGOWCBAWXUAGHE-LURJTMIESA-N -1 0 285.343 -1.044 10 0 CAAERM C[C@@H](C(=O)[O-])S(=O)(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000042523751 174774448 /nfs/dbraw/zinc/77/44/48/174774448.db2.gz UJNMGMKCNDQITL-NKWVEPMBSA-N -1 0 285.343 -1.186 10 0 CAAERM COC[C@@H](O)CN(C)C(=O)NCC(=O)NCC(=O)[O-] ZINC000042527062 174777086 /nfs/dbraw/zinc/77/70/86/174777086.db2.gz ABACRLHOQOIXTR-ZETCQYMHSA-N -1 0 277.277 -2.164 10 0 CAAERM COC[C@H](O)CN(C)C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000042527143 174777302 /nfs/dbraw/zinc/77/73/02/174777302.db2.gz OLRHBRHUQWXAFU-SFYZADRCSA-N -1 0 264.278 -1.529 10 0 CAAERM COC(=O)CCS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000042536095 174783121 /nfs/dbraw/zinc/78/31/21/174783121.db2.gz GVENUAIIOMFZSS-VDTYLAMSSA-N -1 0 269.275 -1.697 10 0 CAAERM COC(=O)CCS(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000042536111 174783232 /nfs/dbraw/zinc/78/32/32/174783232.db2.gz DWTOEJAAJYVTMQ-YFKPBYRVSA-N -1 0 282.274 -2.203 10 0 CAAERM COC(=O)CCN(C)C(=O)NCC(=O)NCC(=O)[O-] ZINC000042552295 174790792 /nfs/dbraw/zinc/79/07/92/174790792.db2.gz COPIFUKERLFRPI-UHFFFAOYSA-N -1 0 275.261 -1.608 10 0 CAAERM CN(CC(=O)NC1CC1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042692391 174840777 /nfs/dbraw/zinc/84/07/77/174840777.db2.gz ZLKWZVGSVRFOHA-ZETCQYMHSA-N -1 0 259.262 -1.648 10 0 CAAERM CC(=O)N[C@H]1CON([C@]2(C(=O)[O-])CCC(=O)O2)C1=O ZINC000045290768 175353967 /nfs/dbraw/zinc/35/39/67/175353967.db2.gz ZUEKKUYIXILDAF-QUBYGPBYSA-N -1 0 272.213 -1.617 10 0 CAAERM NC(=O)Cn1c(=O)[nH]c2cc(C(=O)[O-])ccc2c1=O ZINC000045949957 175388269 /nfs/dbraw/zinc/38/82/69/175388269.db2.gz QOVTVWDBAQHAPI-UHFFFAOYSA-N -1 0 263.209 -1.127 10 0 CAAERM C/C(C(=O)[O-])=C(\C)C(=O)N1C[C@H](O)C[C@@H]1C(N)=O ZINC000071165509 176048089 /nfs/dbraw/zinc/04/80/89/176048089.db2.gz ZDYLXSTXZZVFOG-MFOJLJMTSA-N -1 0 256.258 -1.146 10 0 CAAERM C/C(C(=O)[O-])=C(\C)C(=O)N1C[C@@H](O)C[C@H]1C(N)=O ZINC000071165512 176048285 /nfs/dbraw/zinc/04/82/85/176048285.db2.gz ZDYLXSTXZZVFOG-WXSHZEGDSA-N -1 0 256.258 -1.146 10 0 CAAERM COC(=O)C[C@H](NC(=O)CCNC(C)=O)C(=O)[O-] ZINC000071337226 176128453 /nfs/dbraw/zinc/12/84/53/176128453.db2.gz ZMUTVSWFLSKTDF-ZETCQYMHSA-N -1 0 260.246 -1.355 10 0 CAAERM COC(=O)C[C@H](NC(=O)N[C@H](C)C(N)=O)C(=O)[O-] ZINC000071337872 176128658 /nfs/dbraw/zinc/12/86/58/176128658.db2.gz GKJQVLKNHVBSHP-UHNVWZDZSA-N -1 0 261.234 -1.824 10 0 CAAERM NC(=O)Cn1c(=O)c2ccccc2n(CC(=O)[O-])c1=O ZINC000073658524 176483876 /nfs/dbraw/zinc/48/38/76/176483876.db2.gz HBPXMWYGHYMRDY-UHFFFAOYSA-N -1 0 277.236 -1.267 10 0 CAAERM O=S(=O)([N-]CC(F)(F)F)N1CCN(CCO)CC1 ZINC000127238505 230174827 /nfs/dbraw/zinc/17/48/27/230174827.db2.gz FLXXFAAGFVFXPC-UHFFFAOYSA-N -1 0 291.295 -1.007 10 0 CAAERM CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O ZINC000040527504 278151910 /nfs/dbraw/zinc/15/19/10/278151910.db2.gz JINJZWSZQKHCIP-JXNGDSLSSA-N -1 0 291.256 -3.067 10 0 in-vitro CAAERM CC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000005199471 278152549 /nfs/dbraw/zinc/15/25/49/278152549.db2.gz RKEREPXQHQOSSO-RQJHMYQMSA-N -1 0 271.316 -1.434 10 0 CAAERM CC(C)[C@H]1CCO[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408446664 280399245 /nfs/dbraw/zinc/39/92/45/280399245.db2.gz OOTDQPNOCZIYOH-VXNVDRBHSA-N -1 0 278.330 -1.021 10 0 CAAERM COC[C@H](C)S(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000370426999 293056292 /nfs/dbraw/zinc/05/62/92/293056292.db2.gz AMPMERRDQUKQCP-BIIVOSGPSA-N -1 0 267.303 -1.129 10 0 CAAERM CS(=O)(=O)CC[C@@H](C(=O)[O-])N1C(=O)C=CC1=O ZINC000006019440 295505492 /nfs/dbraw/zinc/50/54/92/295505492.db2.gz YYNDITMIOYYROY-LURJTMIESA-N -1 0 261.255 -1.201 10 0 CAAERM C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)O1 ZINC000408475995 300052572 /nfs/dbraw/zinc/05/25/72/300052572.db2.gz IUWLQVXFJOPYSX-NTSWFWBYSA-N -1 0 250.276 -1.515 10 0 CAAERM Cc1ccnc(S(=O)(=O)N2CCNC[C@H]2C(=O)[O-])n1 ZINC000095069259 302281458 /nfs/dbraw/zinc/28/14/58/302281458.db2.gz UQZJGEGNDIWUSO-QMMMGPOBSA-N -1 0 286.313 -1.168 10 0 CAAERM Cc1nccnc1S(=O)(=O)N1CCNC[C@H]1C(=O)[O-] ZINC000095068766 302717118 /nfs/dbraw/zinc/71/71/18/302717118.db2.gz WQCZENKMUHKOGR-QMMMGPOBSA-N -1 0 286.313 -1.168 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000135504109 303660001 /nfs/dbraw/zinc/66/00/01/303660001.db2.gz LHGMGBNHIWKIAC-VIFPVBQESA-N -1 0 289.295 -1.067 10 0 CAAERM O=C([O-])[C@@H]1O[C@@H](OC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000253616443 333186028 /nfs/dbraw/zinc/18/60/28/333186028.db2.gz RRZLIYOEGIYOQP-HHKWLRISSA-N -1 0 299.235 -1.869 10 0 CAAERM Nc1ccccc1O[C@@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000253612595 333186031 /nfs/dbraw/zinc/18/60/31/333186031.db2.gz ZVFVTBSWJWONEI-WSOSLHDDSA-N -1 0 285.252 -1.460 10 0 CAAERM C[C@H](NC(=O)c1cn[nH]n1)C(=O)N1CCOCC1 ZINC000134440258 334090608 /nfs/dbraw/zinc/09/06/08/334090608.db2.gz RIOUJFZYEIVUJZ-ZETCQYMHSA-N -1 0 253.262 -1.218 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OCCC(=O)[O-] ZINC000245189564 334184342 /nfs/dbraw/zinc/18/43/42/334184342.db2.gz STODONCMANRVMQ-JZFGAJAUSA-N -1 0 293.272 -2.579 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)NC(=O)/C=C/C(=O)[O-] ZINC000049226262 521745044 /nfs/dbraw/zinc/74/50/44/521745044.db2.gz YEECSXSWZLWYPB-OVCGOVNKSA-N -1 0 257.246 -1.022 10 0 CAAERM CCCNC(=O)[C@@H](C)NC(=O)N[C@@H](CO)C(=O)[O-] ZINC000049230060 519888242 /nfs/dbraw/zinc/88/82/42/519888242.db2.gz UOBSKSPLXXASHA-RQJHMYQMSA-N -1 0 261.278 -1.354 10 0 CAAERM CCCNC(=O)[C@H](C)NC(=O)N[C@H](CO)C(=O)[O-] ZINC000049230069 519891893 /nfs/dbraw/zinc/89/18/93/519891893.db2.gz UOBSKSPLXXASHA-NKWVEPMBSA-N -1 0 261.278 -1.354 10 0 CAAERM CCCNC(=O)[C@H](C)NC(=O)N[C@@H](CO)C(=O)[O-] ZINC000049230063 519892092 /nfs/dbraw/zinc/89/20/92/519892092.db2.gz UOBSKSPLXXASHA-BQBZGAKWSA-N -1 0 261.278 -1.354 10 0 CAAERM CCOC(=O)CS(=O)(=O)N(CCOC)CC(=O)[O-] ZINC000049606902 520807579 /nfs/dbraw/zinc/80/75/79/520807579.db2.gz SHXMMKUPOCAQQT-UHFFFAOYSA-N -1 0 283.302 -1.088 10 0 CAAERM CCCN(CC(=O)[O-])C(=O)N(CC(N)=O)CC(N)=O ZINC000061809418 521557044 /nfs/dbraw/zinc/55/70/44/521557044.db2.gz DCFJSALRTMATEL-UHFFFAOYSA-N -1 0 274.277 -1.824 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)N[C@H](CCO)C(=O)[O-] ZINC000049228881 521743464 /nfs/dbraw/zinc/74/34/64/521743464.db2.gz LLYRRFHUMRAQPY-RNFRBKRXSA-N -1 0 261.278 -1.354 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000049228851 521745088 /nfs/dbraw/zinc/74/50/88/521745088.db2.gz JJXMPRHGUNIDTC-RNJXMRFFSA-N -1 0 273.289 -1.260 10 0 CAAERM COCC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000052809510 521824017 /nfs/dbraw/zinc/82/40/17/521824017.db2.gz TYOWVMVAMSTZLU-RNFRBKRXSA-N -1 0 262.262 -1.216 10 0 CAAERM COCC[C@@H](NC(=O)NCCNC(C)=O)C(=O)[O-] ZINC000052787252 521841864 /nfs/dbraw/zinc/84/18/64/521841864.db2.gz ZZJGSUOYWMXLEA-MRVPVSSYSA-N -1 0 261.278 -1.089 10 0 CAAERM COCC[C@@H](NS(=O)(=O)[C@@H](C)C(=O)OC)C(=O)[O-] ZINC000052785716 521859817 /nfs/dbraw/zinc/85/98/17/521859817.db2.gz JCUQEKRAJJFFMX-NKWVEPMBSA-N -1 0 283.302 -1.043 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000049364024 523537342 /nfs/dbraw/zinc/53/73/42/523537342.db2.gz XSQMKQNJRFJUTD-DSYKOEDSSA-N -1 0 260.246 -1.223 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000049364731 523537734 /nfs/dbraw/zinc/53/77/34/523537734.db2.gz XSQMKQNJRFJUTD-VQVTYTSYSA-N -1 0 260.246 -1.223 10 0 CAAERM COCCN(CC(=O)[O-])C(=O)c1c[nH]c(=O)cn1 ZINC000049606301 523660896 /nfs/dbraw/zinc/66/08/96/523660896.db2.gz LSBFZDQYKFDKQM-UHFFFAOYSA-N -1 0 255.230 -1.057 10 0 CAAERM COCCN(CC(=O)[O-])S(=O)(=O)CCC(=O)OC ZINC000049606897 523667406 /nfs/dbraw/zinc/66/74/06/523667406.db2.gz KVGOMYHCMVKWJX-UHFFFAOYSA-N -1 0 283.302 -1.088 10 0 CAAERM COCCN(CC(=O)[O-])S(=O)(=O)[C@H](C)C(=O)OC ZINC000049606904 523667416 /nfs/dbraw/zinc/66/74/16/523667416.db2.gz ATXRUKRZIDDHDO-SSDOTTSWSA-N -1 0 283.302 -1.089 10 0 CAAERM CN(c1nn(C)c(=O)n(C)c1=O)C(C)(C)C(=O)[O-] ZINC000061171078 523668714 /nfs/dbraw/zinc/66/87/14/523668714.db2.gz YGOQVFWEXXFRHM-UHFFFAOYSA-N -1 0 256.262 -1.222 10 0 CAAERM CCc1c(C(=O)[O-])nnn1Cc1nc(N)nc(N)n1 ZINC000050214040 523705861 /nfs/dbraw/zinc/70/58/61/523705861.db2.gz QSJASCLKGCZCMY-UHFFFAOYSA-N -1 0 264.249 -1.064 10 0 CAAERM CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2ccc(=O)[nH]c2=O)C1 ZINC000037455397 523763493 /nfs/dbraw/zinc/76/34/93/523763493.db2.gz YRHOCQQCHXFWIS-HTQZYQBOSA-N -1 0 297.267 -1.763 10 0 CAAERM COC(=O)[C@H](C)NC(=O)NC(=O)COCC(=O)[O-] ZINC000049363510 523882102 /nfs/dbraw/zinc/88/21/02/523882102.db2.gz NTGTWASVPUMVLO-YFKPBYRVSA-N -1 0 262.218 -1.525 10 0 CAAERM CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2ccc(=O)[nH]c2=O)C1 ZINC000037455399 524017347 /nfs/dbraw/zinc/01/73/47/524017347.db2.gz YRHOCQQCHXFWIS-JGVFFNPUSA-N -1 0 297.267 -1.763 10 0 CAAERM C[C@H](NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-])C(=O)N(C)C ZINC000049104820 525048818 /nfs/dbraw/zinc/04/88/18/525048818.db2.gz GJECBTFGEZYRHI-RNJXMRFFSA-N -1 0 273.289 -1.308 10 0 CAAERM CS(=O)(=O)CC[C@@H](NC(=O)N1CC[C@H](O)C1)C(=O)[O-] ZINC000061712932 525130624 /nfs/dbraw/zinc/13/06/24/525130624.db2.gz JJCRDVFBNKZNIE-JGVFFNPUSA-N -1 0 294.329 -1.350 10 0 CAAERM CS(=O)(=O)CC[C@H](NC(=O)N1CC[C@@H](O)C1)C(=O)[O-] ZINC000061712933 525132544 /nfs/dbraw/zinc/13/25/44/525132544.db2.gz JJCRDVFBNKZNIE-SFYZADRCSA-N -1 0 294.329 -1.350 10 0 CAAERM C[C@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-] ZINC000050351047 525498524 /nfs/dbraw/zinc/49/85/24/525498524.db2.gz SSQCHVXTFYZBIR-LURJTMIESA-N -1 0 285.343 -1.044 10 0 CAAERM C[C@H](O)[C@H](NC(=O)NCc1nncn1C)C(=O)[O-] ZINC000050421393 525843468 /nfs/dbraw/zinc/84/34/68/525843468.db2.gz MUBIVSHGVKHZFG-FSPLSTOPSA-N -1 0 257.250 -1.552 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)N1CCS(=O)CC1)C(=O)[O-] ZINC000049693187 525848266 /nfs/dbraw/zinc/84/82/66/525848266.db2.gz ORKOLPZXOVREDM-RNFRBKRXSA-N -1 0 264.303 -1.406 10 0 CAAERM C[C@H](C(=O)[O-])N(C)C(=O)N(CC(N)=O)CC(N)=O ZINC000061809346 526179125 /nfs/dbraw/zinc/17/91/25/526179125.db2.gz QTCZPIGMCBISGZ-RXMQYKEDSA-N -1 0 260.250 -2.216 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N1CCS(=O)CC1 ZINC000049693079 526290216 /nfs/dbraw/zinc/29/02/16/526290216.db2.gz QCRLNRPLODFUTA-YUMQZZPRSA-N -1 0 276.314 -1.310 10 0 CAAERM O=C([O-])[C@H](CCO)NC(=O)N[C@@H]1CCCNC1=O ZINC000050398208 526301121 /nfs/dbraw/zinc/30/11/21/526301121.db2.gz FPPAFINFUPTRSO-RQJHMYQMSA-N -1 0 259.262 -1.600 10 0 CAAERM O=C([O-])[C@H](CCO)NC(=O)N1CCS(=O)CC1 ZINC000049693090 526301365 /nfs/dbraw/zinc/30/13/65/526301365.db2.gz HJCKHBFPFILNNW-ZETCQYMHSA-N -1 0 264.303 -1.404 10 0 CAAERM O=C(C=C1CC(=O)NC(=O)N1)N[C@@H](C(=O)[O-])C1CC1 ZINC000054502870 526308816 /nfs/dbraw/zinc/30/88/16/526308816.db2.gz GYAYQNDHIGDERT-SECBINFHSA-N -1 0 267.241 -1.415 10 0 CAAERM NC(=O)CC[C@H](NC(=O)N1CC[C@H](O)C1)C(=O)[O-] ZINC000061712928 526876613 /nfs/dbraw/zinc/87/66/13/526876613.db2.gz YGOPROXFVXWRRC-BQBZGAKWSA-N -1 0 259.262 -1.519 10 0 CAAERM NC(=O)CN(CC(N)=O)C(=O)c1ccc(C(=O)[O-])s1 ZINC000061809580 526878662 /nfs/dbraw/zinc/87/86/62/526878662.db2.gz KRSXINWTCFILIZ-UHFFFAOYSA-N -1 0 285.281 -1.141 10 0 CAAERM NC(=O)CN(CC(N)=O)C(=O)N[C@H](CCO)C(=O)[O-] ZINC000061809375 526879383 /nfs/dbraw/zinc/87/93/83/526879383.db2.gz IGOLMDLTYLVSHH-RXMQYKEDSA-N -1 0 276.249 -3.196 10 0 CAAERM NC(=O)C[C@@H](NC(=O)NC[C@H]1CCOC1)C(=O)[O-] ZINC000061147786 526902272 /nfs/dbraw/zinc/90/22/72/526902272.db2.gz LFOIUXRYCLWDFX-RNFRBKRXSA-N -1 0 259.262 -1.349 10 0 CAAERM NC(=O)C[C@H](NC(=O)NC[C@H]1CCOC1)C(=O)[O-] ZINC000061147784 526906557 /nfs/dbraw/zinc/90/65/57/526906557.db2.gz LFOIUXRYCLWDFX-RQJHMYQMSA-N -1 0 259.262 -1.349 10 0 CAAERM NC(=O)C[C@H](NC(=O)Cc1csc(N)n1)C(=O)[O-] ZINC000055272819 526907441 /nfs/dbraw/zinc/90/74/41/526907441.db2.gz JYINIBORSFKPDF-YFKPBYRVSA-N -1 0 272.286 -1.287 10 0 CAAERM Cc1nc(N)sc1C(=O)NCC(=O)NCC(=O)[O-] ZINC000055174782 526955088 /nfs/dbraw/zinc/95/50/88/526955088.db2.gz HOKZQNJDCWPBQH-UHFFFAOYSA-N -1 0 272.286 -1.036 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)NCCCCCO ZINC000193051210 527348078 /nfs/dbraw/zinc/34/80/78/527348078.db2.gz KSCRMBFWWABXJQ-UHFFFAOYSA-N -1 0 255.274 -1.185 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N1CCC[C@@H](CO)C1 ZINC000036202828 527348229 /nfs/dbraw/zinc/34/82/29/527348229.db2.gz HYXLGUHRRONMJR-SECBINFHSA-N -1 0 267.285 -1.233 10 0 CAAERM O=C([O-])COCC(=O)NC(=O)NC[C@@H]1CCOC1 ZINC000061147581 527614364 /nfs/dbraw/zinc/61/43/64/527614364.db2.gz AJVXNFUKOBUBCC-ZETCQYMHSA-N -1 0 260.246 -1.050 10 0 CAAERM CCOCCS(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000063153591 545497024 /nfs/dbraw/zinc/49/70/24/545497024.db2.gz BZCUNKYCDZPREG-BQBZGAKWSA-N -1 0 255.292 -1.224 10 0 CAAERM O=C([O-])COCC(=O)N=S1(=O)CCNCC1 ZINC000712168564 545497042 /nfs/dbraw/zinc/49/70/42/545497042.db2.gz QWGXAGJGIMFDCU-UHFFFAOYSA-N -1 0 250.276 -1.315 10 0 CAAERM C[C@H](O)[C@@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)[O-] ZINC000063155334 545497099 /nfs/dbraw/zinc/49/70/99/545497099.db2.gz GDOOYMHYDTYUPZ-BIIVOSGPSA-N -1 0 267.303 -1.081 10 0 CAAERM CN(CC(=O)[O-])C(=O)NCC(=O)N1CCOCC1 ZINC000301761887 545511434 /nfs/dbraw/zinc/51/14/34/545511434.db2.gz JNLRHSILYKJAHM-UHFFFAOYSA-N -1 0 259.262 -1.429 10 0 CAAERM CC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)[O-] ZINC000253614737 545526017 /nfs/dbraw/zinc/52/60/17/545526017.db2.gz ARPJJMSZXXSGRQ-OAHBRNHXSA-N -1 0 295.288 -3.352 10 0 CAAERM C[C@H](O)[C@@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)[O-] ZINC000251026578 545547721 /nfs/dbraw/zinc/54/77/21/545547721.db2.gz GDOOYMHYDTYUPZ-XLPZGREQSA-N -1 0 267.303 -1.081 10 0 CAAERM CC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000013520285 545570931 /nfs/dbraw/zinc/57/09/31/545570931.db2.gz JCMUOFQHZLPHQP-RQJHMYQMSA-N -1 0 289.288 -1.726 10 0 CAAERM CC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000013520281 545571642 /nfs/dbraw/zinc/57/16/42/545571642.db2.gz JCMUOFQHZLPHQP-RNFRBKRXSA-N -1 0 289.288 -1.726 10 0 CAAERM Cn1c2ncn(CC[S@](=O)[O-])c2c(=O)n(C)c1=O ZINC000675062639 545557345 /nfs/dbraw/zinc/55/73/45/545557345.db2.gz ZDDSIHLYTIWIRE-UHFFFAOYSA-N -1 0 272.286 -1.345 10 0 CAAERM O=C([O-])CCCC(=O)N1CCN2[C@@H](CNS2(=O)=O)C1 ZINC000675075224 545558038 /nfs/dbraw/zinc/55/80/38/545558038.db2.gz IFDHPONPHKXFFF-QMMMGPOBSA-N -1 0 291.329 -1.398 10 0 CAAERM C[C@H](CNC(=O)N1CCC[C@@](O)(C(N)=O)C1)C(=O)[O-] ZINC000381753001 545559127 /nfs/dbraw/zinc/55/91/27/545559127.db2.gz RXRQGBUVJCBDGT-HQJQHLMTSA-N -1 0 273.289 -1.271 10 0 CAAERM [NH3+][C@H](CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] ZINC000003870802 560190824 /nfs/dbraw/zinc/19/08/24/560190824.db2.gz LBNVXZROMBUNNQ-ARQDHWQXSA-N -1 0 261.167 -3.502 10 0 in-vitro,metabolite CAAERM CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000033967236 571747628 /nfs/dbraw/zinc/74/76/28/571747628.db2.gz IQTUDDBANZYMAR-WDSKDSINSA-N -1 0 263.319 -1.488 10 0 endogenous,in-man CAAERM [NH3+][C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000033980257 571748661 /nfs/dbraw/zinc/74/86/61/571748661.db2.gz VHOLZZKNEBBHTH-SFYZADRCSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000033995507 571749074 /nfs/dbraw/zinc/74/90/74/571749074.db2.gz HKTRDWYCAUTRRL-JGVFFNPUSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000034349842 571751614 /nfs/dbraw/zinc/75/16/14/571751614.db2.gz HSPSXROIMXIJQW-RNFRBKRXSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000034349841 571751682 /nfs/dbraw/zinc/75/16/82/571751682.db2.gz HSPSXROIMXIJQW-RQJHMYQMSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H](NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000040479092 571763165 /nfs/dbraw/zinc/76/31/65/571763165.db2.gz QCWJKJLNCFEVPQ-RFZPGFLSSA-N -1 0 260.250 -2.976 10 0 endogenous,in-man CAAERM O=C([O-])CC[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040484031 571763212 /nfs/dbraw/zinc/76/32/12/571763212.db2.gz ZVPLGKIMIRTBMQ-ACZMJKKPSA-N -1 0 260.246 -1.857 10 0 endogenous,in-man CAAERM O=C([O-])CC[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040484034 571763851 /nfs/dbraw/zinc/76/38/51/571763851.db2.gz ZVPLGKIMIRTBMQ-DSYKOEDSSA-N -1 0 260.246 -1.857 10 0 endogenous,in-man CAAERM O=C([O-])CC[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040484033 571764041 /nfs/dbraw/zinc/76/40/41/571764041.db2.gz ZVPLGKIMIRTBMQ-LYFYHCNISA-N -1 0 260.246 -1.857 10 0 endogenous,in-man CAAERM NC(=O)C[C@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027145 571766256 /nfs/dbraw/zinc/76/62/56/571766256.db2.gz FFMIYIMKQIMDPK-NKWVEPMBSA-N -1 0 269.261 -2.276 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000050027588 571768348 /nfs/dbraw/zinc/76/83/48/571768348.db2.gz OWOFCNWTMWOOJJ-PHDIDXHHSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM NC(=O)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027764 571768997 /nfs/dbraw/zinc/76/89/97/571768997.db2.gz FFMIYIMKQIMDPK-RNFRBKRXSA-N -1 0 269.261 -2.276 10 0 endogenous,in-man CAAERM [NH3+][C@@H](CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000002534404 574411868 /nfs/dbraw/zinc/41/18/68/574411868.db2.gz PXVCMZCJAUJLJP-YUMQZZPRSA-N -1 0 284.272 -1.286 10 0 endogenous,in-vitro CAAERM [NH3+][C@@H](CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000035146933 574414295 /nfs/dbraw/zinc/41/42/95/574414295.db2.gz KABYBYFUSGXITA-NKWVEPMBSA-N -1 0 270.245 -1.676 10 0 endogenous,in-vitro CAAERM Cc1nnc(CN2CCN(C(=O)C(=O)[O-])CC2)n1C ZINC000396753051 582112534 /nfs/dbraw/zinc/11/25/34/582112534.db2.gz ZJVAOKUCECOHOE-UHFFFAOYSA-N -1 0 267.289 -1.148 10 0 CAAERM CCCS(=O)(=O)N1CCC[C@@H]1C(=O)[N-]OCC(N)=O ZINC000124275633 582259574 /nfs/dbraw/zinc/25/95/74/582259574.db2.gz FGMCSWQKNFTPKR-MRVPVSSYSA-N -1 0 293.345 -1.276 10 0 CAAERM O=C1N([O-])c2ncccc2O[C@]12OC[C@H](O)[C@@H](O)[C@@H]2O ZINC000222092157 656099271 /nfs/dbraw/zinc/09/92/71/656099271.db2.gz ILXUGCJCDWUGLC-YRCUVVFSSA-N -1 0 284.224 -1.995 10 0 CAAERM C[C@@H](O)[C@@H](C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000344904168 656163090 /nfs/dbraw/zinc/16/30/90/656163090.db2.gz QNNMITXYVDZTOD-RNFRBKRXSA-N -1 0 291.329 -1.868 10 0 CAAERM C[C@H](O)[C@H](C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000344904166 656163133 /nfs/dbraw/zinc/16/31/33/656163133.db2.gz QNNMITXYVDZTOD-BQBZGAKWSA-N -1 0 291.329 -1.868 10 0 CAAERM CO[C@@H]1CN(C(=O)Cn2cnnn2)[C@@](C)(C(=O)[O-])C1 ZINC000702752367 656739996 /nfs/dbraw/zinc/73/99/96/656739996.db2.gz HYDFHDAQWCLZHL-OIBJUYFYSA-N -1 0 269.261 -1.236 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCS(=O)(=O)C[C@@H]1C ZINC000713216891 955078443 /nfs/dbraw/zinc/07/84/43/955078443.db2.gz MRYFMAWBJXNOOR-NKWVEPMBSA-N -1 0 265.287 -1.269 10 0 CAAERM CNS(=O)(=O)CCNC(=O)[C@H](OC)C(=O)[O-] ZINC000713217676 955078587 /nfs/dbraw/zinc/07/85/87/955078587.db2.gz PLPFKRUHKURTFM-YFKPBYRVSA-N -1 0 254.264 -2.249 10 0 CAAERM COC(=O)CCN(CCS(C)(=O)=O)CC(=O)[O-] ZINC000715743670 955117274 /nfs/dbraw/zinc/11/72/74/955117274.db2.gz DAUOWZSPZFGIBO-UHFFFAOYSA-N -1 0 267.303 -1.019 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CC[C@@H](NS(C)(=O)=O)C1 ZINC000713226028 969067600 /nfs/dbraw/zinc/06/76/00/969067600.db2.gz WCIXWIVMYKTOFN-RNFRBKRXSA-N -1 0 280.302 -1.764 10 0 CAAERM COCC(COC)S(=O)(=O)NCC(=O)NCC(=O)[O-] ZINC000688578498 976186391 /nfs/dbraw/zinc/18/63/91/976186391.db2.gz CTHREHIESSWOBL-UHFFFAOYSA-N -1 0 298.317 -2.232 10 0 CAAERM O=C([O-])CCCS(=O)(=O)N1C[C@H](CO)[C@H](CO)C1 ZINC000704450367 977236551 /nfs/dbraw/zinc/23/65/51/977236551.db2.gz DLYCXAOFOHXOLY-DTORHVGOSA-N -1 0 281.330 -1.286 10 0 CAAERM CNC(=O)CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723245049 978178658 /nfs/dbraw/zinc/17/86/58/978178658.db2.gz NENGIHKGKCVOST-OLQVQODUSA-N -1 0 250.276 -1.485 10 0 CAAERM COC(=O)[C@@H](CO)NS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723275218 978193655 /nfs/dbraw/zinc/19/36/55/978193655.db2.gz VCCCUENDRNBCAQ-DSYKOEDSSA-N -1 0 281.286 -1.697 10 0 CAAERM CN1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C[C@@H]1CO ZINC000687592732 954617058 /nfs/dbraw/zinc/61/70/58/954617058.db2.gz NDQTVGIYVIYPPJ-APPZFPTMSA-N -1 0 271.273 -1.649 10 0 CAAERM CN1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C[C@H]1CO ZINC000687592574 954617260 /nfs/dbraw/zinc/61/72/60/954617260.db2.gz KQGAJHMQERNKOA-UWVGGRQHSA-N -1 0 271.317 -1.720 10 0 CAAERM CN1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C[C@@H]1CO ZINC000687592576 954617677 /nfs/dbraw/zinc/61/76/77/954617677.db2.gz KQGAJHMQERNKOA-ZJUUUORDSA-N -1 0 271.317 -1.720 10 0 CAAERM CN1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C[C@H]1CO ZINC000687608634 954620058 /nfs/dbraw/zinc/62/00/58/954620058.db2.gz YLIJVSIBVZIMFH-QMMMGPOBSA-N -1 0 283.288 -1.889 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@@]1(C(=O)[O-])CCOC1 ZINC000688577671 954629211 /nfs/dbraw/zinc/62/92/11/954629211.db2.gz USSUYTHAGUNUAR-JTQLQIEISA-N -1 0 297.329 -1.189 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCCOCCO ZINC000689188362 954639960 /nfs/dbraw/zinc/63/99/60/954639960.db2.gz DGTNYBXIXHYOPJ-QMMMGPOBSA-N -1 0 282.318 -1.621 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCCc1nnc[nH]1 ZINC000689183655 954640228 /nfs/dbraw/zinc/64/02/28/954640228.db2.gz HGTMEORFJGOLTD-ZETCQYMHSA-N -1 0 289.317 -1.269 10 0 CAAERM Cn1cnc(CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])n1 ZINC000689185442 954640980 /nfs/dbraw/zinc/64/09/80/954640980.db2.gz OVMJJACUDPZSKG-ZETCQYMHSA-N -1 0 289.317 -1.302 10 0 CAAERM CN(CCC(N)=O)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689197561 954642622 /nfs/dbraw/zinc/64/26/22/954642622.db2.gz YIXVJNJARODCIK-ZETCQYMHSA-N -1 0 279.318 -1.413 10 0 CAAERM CNC(=O)CCN(C)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689201664 954643555 /nfs/dbraw/zinc/64/35/55/954643555.db2.gz WNQLTKGBXYIYGG-QMMMGPOBSA-N -1 0 293.345 -1.152 10 0 CAAERM CCN(CC(N)=O)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689200913 954643562 /nfs/dbraw/zinc/64/35/62/954643562.db2.gz HPISYFWRLGANOC-ZETCQYMHSA-N -1 0 279.318 -1.413 10 0 CAAERM CNC(=O)C[C@@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199588 954643753 /nfs/dbraw/zinc/64/37/53/954643753.db2.gz CWSRVFOFHSSVBJ-SFYZADRCSA-N -1 0 293.345 -1.106 10 0 CAAERM CC(C)[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(N)=O ZINC000689199150 954643846 /nfs/dbraw/zinc/64/38/46/954643846.db2.gz HLIJWBWUTAFUPA-JGVFFNPUSA-N -1 0 293.345 -1.120 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NC[C@@]1(O)CCOC1 ZINC000689202078 954643898 /nfs/dbraw/zinc/64/38/98/954643898.db2.gz ZLGPZZFNERLPMH-WPRPVWTQSA-N -1 0 294.329 -1.479 10 0 CAAERM CCCN(CC(N)=O)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199201 954644171 /nfs/dbraw/zinc/64/41/71/954644171.db2.gz HQQFNOWQFBXLQD-QMMMGPOBSA-N -1 0 293.345 -1.023 10 0 CAAERM C[C@@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689202994 954645055 /nfs/dbraw/zinc/64/50/55/954645055.db2.gz VAZDXPFJDHXIJQ-BQBZGAKWSA-N -1 0 252.292 -1.249 10 0 CAAERM C[C@H]1C(=O)NCCN1S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689212551 954645083 /nfs/dbraw/zinc/64/50/83/954645083.db2.gz CUXMHYIUXNGJJJ-YUMQZZPRSA-N -1 0 291.329 -1.400 10 0 CAAERM CN1CC[C@H](NS(=O)(=O)N2CCC[C@H]2C(=O)[O-])C1=O ZINC000689212199 954645507 /nfs/dbraw/zinc/64/55/07/954645507.db2.gz AISBAYNKRIZMBN-YUMQZZPRSA-N -1 0 291.329 -1.400 10 0 CAAERM C[C@@H]1C(=O)NCCN1S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689212550 954645590 /nfs/dbraw/zinc/64/55/90/954645590.db2.gz CUXMHYIUXNGJJJ-SFYZADRCSA-N -1 0 291.329 -1.400 10 0 CAAERM C[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(N)=O ZINC000689234866 954648138 /nfs/dbraw/zinc/64/81/38/954648138.db2.gz LSRHDBDYDUOLMG-WDSKDSINSA-N -1 0 265.291 -1.756 10 0 CAAERM CC[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(N)=O ZINC000689231761 954648538 /nfs/dbraw/zinc/64/85/38/954648538.db2.gz HKQUOKNABYDTAI-RQJHMYQMSA-N -1 0 279.318 -1.366 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NC[C@H]1CNC(=O)C1 ZINC000689229482 954648613 /nfs/dbraw/zinc/64/86/13/954648613.db2.gz ABUHFWGXVIXNHK-SFYZADRCSA-N -1 0 291.329 -1.494 10 0 CAAERM COCCNC(=O)CNC(=O)C1(C(=O)[O-])CCOCC1 ZINC000689330167 954656943 /nfs/dbraw/zinc/65/69/43/954656943.db2.gz QUNVKDPPUFNFKZ-UHFFFAOYSA-N -1 0 288.300 -1.253 10 0 CAAERM CN(C(=O)[C@H]1CC(C(=O)[O-])=NO1)[C@@H]1CCN(C)C1=O ZINC000690128221 954667823 /nfs/dbraw/zinc/66/78/23/954667823.db2.gz AEVQYIGKZIUWPW-HTQZYQBOSA-N -1 0 269.257 -1.095 10 0 CAAERM CN(C(=O)[C@@H]1CC(C(=O)[O-])=NO1)[C@H]1CCN(C)C1=O ZINC000690128234 954668492 /nfs/dbraw/zinc/66/84/92/954668492.db2.gz AEVQYIGKZIUWPW-YUMQZZPRSA-N -1 0 269.257 -1.095 10 0 CAAERM NC(=O)N[C@@H]1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690805841 954676722 /nfs/dbraw/zinc/67/67/22/954676722.db2.gz PHFMAIWMEBNGHC-VDTYLAMSSA-N -1 0 270.245 -1.515 10 0 CAAERM NC(=O)N[C@H]1CCN(CCS(=O)(=O)CC(=O)[O-])C1 ZINC000690808460 954676766 /nfs/dbraw/zinc/67/67/66/954676766.db2.gz XVDAVCSIJPXZMP-ZETCQYMHSA-N -1 0 279.318 -1.772 10 0 CAAERM NC(=O)N[C@H]1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690805836 954677192 /nfs/dbraw/zinc/67/71/92/954677192.db2.gz PHFMAIWMEBNGHC-FSPLSTOPSA-N -1 0 270.245 -1.515 10 0 CAAERM O=C([O-])C(=O)N1CCN([C@H]2CCCNC2=O)CC1 ZINC000691627687 954685616 /nfs/dbraw/zinc/68/56/16/954685616.db2.gz XBOONZATTIZYLX-QMMMGPOBSA-N -1 0 255.274 -1.506 10 0 CAAERM Cn1nnc(C(=O)NC2(CC(=O)[O-])CCOCC2)n1 ZINC000692061637 954691258 /nfs/dbraw/zinc/69/12/58/954691258.db2.gz OPCDRCNNYTZZMQ-UHFFFAOYSA-N -1 0 269.261 -1.036 10 0 CAAERM NC(=O)C1(O)CCN(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)CC1 ZINC000693358433 954733809 /nfs/dbraw/zinc/73/38/09/954733809.db2.gz MKVPKGOWOHLMQV-OCAPTIKFSA-N -1 0 285.300 -1.129 10 0 CAAERM CN1CC(=O)N(CC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C1=O ZINC000693425886 954745981 /nfs/dbraw/zinc/74/59/81/954745981.db2.gz YPOGVSDAPYUDOE-KNVOCYPGSA-N -1 0 269.257 -1.140 10 0 CAAERM NC(=O)[C@@H]1CN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C[C@H]1C(N)=O ZINC000693454833 954754164 /nfs/dbraw/zinc/75/41/64/954754164.db2.gz QSUYLWIJRRGZPJ-WCTZXXKLSA-N -1 0 283.284 -1.858 10 0 CAAERM C[C@@H](C(=O)[O-])C(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000693460930 954754902 /nfs/dbraw/zinc/75/49/02/954754902.db2.gz IDGQQWORCAIXGR-PBXRRBTRSA-N -1 0 257.246 -2.248 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C[C@H]1C(N)=O ZINC000693454835 954755094 /nfs/dbraw/zinc/75/50/94/954755094.db2.gz QSUYLWIJRRGZPJ-XUTVFYLZSA-N -1 0 283.284 -1.858 10 0 CAAERM O=C([O-])[C@@]1(NC(=O)[C@@H]2CCCS2(=O)=O)CCOC1 ZINC000694622706 954779534 /nfs/dbraw/zinc/77/95/34/954779534.db2.gz OJASWQGPHMRVSL-OIBJUYFYSA-N -1 0 277.298 -1.077 10 0 CAAERM O=C([O-])[C@@]1(NC(=O)[C@H]2CCCS2(=O)=O)CCOC1 ZINC000694622705 954780560 /nfs/dbraw/zinc/78/05/60/954780560.db2.gz OJASWQGPHMRVSL-GMSGAONNSA-N -1 0 277.298 -1.077 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N2CCC(CO)(CO)C2)C1 ZINC000694699288 954781504 /nfs/dbraw/zinc/78/15/04/954781504.db2.gz VMWKTXFPCUVQBD-QMMMGPOBSA-N -1 0 272.257 -1.581 10 0 CAAERM NS(=O)(=O)C[C@H]1CCCCN1C(=O)COCC(=O)[O-] ZINC000694760003 954785855 /nfs/dbraw/zinc/78/58/55/954785855.db2.gz CDZGHDZZRSCCEU-MRVPVSSYSA-N -1 0 294.329 -1.243 10 0 CAAERM NS(=O)(=O)C[C@@H]1CCCCN1C(=O)COCC(=O)[O-] ZINC000694760006 954786046 /nfs/dbraw/zinc/78/60/46/954786046.db2.gz CDZGHDZZRSCCEU-QMMMGPOBSA-N -1 0 294.329 -1.243 10 0 CAAERM CC1(C)C(=O)NCCN1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694793013 954790916 /nfs/dbraw/zinc/79/09/16/954790916.db2.gz IMGDEHKDOVIPPU-MRVPVSSYSA-N -1 0 269.301 -1.118 10 0 CAAERM CC1(C)C(=O)NCCN1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694793015 954791299 /nfs/dbraw/zinc/79/12/99/954791299.db2.gz IMGDEHKDOVIPPU-QMMMGPOBSA-N -1 0 269.301 -1.118 10 0 CAAERM CO[C@@H]1CN([C@H]2CCN(CC(=O)[O-])C2=O)C[C@H]1O ZINC000694802629 954795461 /nfs/dbraw/zinc/79/54/61/954795461.db2.gz IAOMDMVGGNPGTM-DJLDLDEBSA-N -1 0 258.274 -1.637 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCN3C(=O)CC[C@H]3C2)C1=O ZINC000694804795 954795515 /nfs/dbraw/zinc/79/55/15/954795515.db2.gz VCIMSVHHMDTJJQ-VHSXEESVSA-N -1 0 281.312 -1.022 10 0 CAAERM O=C([O-])COCCNC(=O)N1CCOC[C@H]1CCO ZINC000694872417 954799513 /nfs/dbraw/zinc/79/95/13/954799513.db2.gz CFQJZJZXTUFFDC-SECBINFHSA-N -1 0 276.289 -1.120 10 0 CAAERM NC(=O)N[C@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694910669 954799961 /nfs/dbraw/zinc/79/99/61/954799961.db2.gz KSOSYAAVKPYGGF-JGVFFNPUSA-N -1 0 270.289 -1.586 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CC[C@H](O)[C@@H](CO)C2)C1=O ZINC000694959584 954801792 /nfs/dbraw/zinc/80/17/92/954801792.db2.gz QFHCWZIOVKJWIA-UTLUCORTSA-N -1 0 272.301 -1.653 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCOC[C@H](O)C2)C1=O ZINC000694958584 954802132 /nfs/dbraw/zinc/80/21/32/954802132.db2.gz KRGUQVCSSYAYDZ-RKDXNWHRSA-N -1 0 258.274 -1.635 10 0 CAAERM Cn1nnc(C(=O)NC2(C(=O)[O-])CCOCC2)n1 ZINC000697257261 954823920 /nfs/dbraw/zinc/82/39/20/954823920.db2.gz CMCKZAABHFOJOC-UHFFFAOYSA-N -1 0 255.234 -1.426 10 0 CAAERM C[C@H](CNC(=O)c1cn(CC(=O)[O-])nn1)S(C)(=O)=O ZINC000697614205 954828962 /nfs/dbraw/zinc/82/89/62/954828962.db2.gz WVFGQMXJDZUHAQ-ZCFIWIBFSA-N -1 0 290.301 -1.474 10 0 CAAERM C[C@]1(CO)C[C@H](O)CN1C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000698211236 954840596 /nfs/dbraw/zinc/84/05/96/954840596.db2.gz IJZMMXVFTIXFLS-FMTFEUNWSA-N -1 0 272.257 -1.440 10 0 CAAERM C[C@]1(CO)C[C@H](O)CN1C(=O)c1cn(CC(=O)[O-])nn1 ZINC000698205849 954840736 /nfs/dbraw/zinc/84/07/36/954840736.db2.gz ZNTYDZIMHSNHRW-WRWORJQWSA-N -1 0 284.272 -1.680 10 0 CAAERM C[C@]1(CO)C[C@@H](O)CN1C(=O)c1cn(CC(=O)[O-])nn1 ZINC000698205842 954841025 /nfs/dbraw/zinc/84/10/25/954841025.db2.gz ZNTYDZIMHSNHRW-RDDDGLTNSA-N -1 0 284.272 -1.680 10 0 CAAERM C[C@]1(CO)C[C@@H](O)CN1C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000698211231 954841261 /nfs/dbraw/zinc/84/12/61/954841261.db2.gz IJZMMXVFTIXFLS-CDOJRTKCSA-N -1 0 272.257 -1.440 10 0 CAAERM NS(=O)(=O)N1CCC(NC(=O)CCC(=O)[O-])CC1 ZINC000698617320 954844969 /nfs/dbraw/zinc/84/49/69/954844969.db2.gz BGTYOSOWEGDJQY-UHFFFAOYSA-N -1 0 279.318 -1.365 10 0 CAAERM NS(=O)(=O)N1CCC(N2C[C@H](C(=O)[O-])CC2=O)CC1 ZINC000698647732 954846011 /nfs/dbraw/zinc/84/60/11/954846011.db2.gz WDQIGXUCIPRDHE-SSDOTTSWSA-N -1 0 291.329 -1.413 10 0 CAAERM CN1CCOC[C@H]1CNC(=O)NCCOCC(=O)[O-] ZINC000700168027 954860631 /nfs/dbraw/zinc/86/06/31/954860631.db2.gz LZTCWTRIFMIDCM-SECBINFHSA-N -1 0 275.305 -1.283 10 0 CAAERM CN1CCOC[C@H]1CNC(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000700177915 954862311 /nfs/dbraw/zinc/86/23/11/954862311.db2.gz SSSNBMLZYQLBCY-ZJUUUORDSA-N -1 0 287.316 -1.188 10 0 CAAERM CN1CCOC[C@@H]1CNC(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000700177913 954863214 /nfs/dbraw/zinc/86/32/14/954863214.db2.gz SSSNBMLZYQLBCY-VHSXEESVSA-N -1 0 287.316 -1.188 10 0 CAAERM NC(=O)N[C@@H]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C1 ZINC000700636636 954869617 /nfs/dbraw/zinc/86/96/17/954869617.db2.gz XQEAIGSPUOSZAZ-ZCFIWIBFSA-N -1 0 282.260 -1.755 10 0 CAAERM NC(=O)CN1CCC(N2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000701022486 954879225 /nfs/dbraw/zinc/87/92/25/954879225.db2.gz JNMJUOCEQSFULN-QMMMGPOBSA-N -1 0 269.301 -1.131 10 0 CAAERM CC(=O)NCCCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000701765767 954887575 /nfs/dbraw/zinc/88/75/75/954887575.db2.gz ILLYEQPALYGHBI-VIFPVBQESA-N -1 0 293.345 -1.104 10 0 CAAERM CCOC(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000701810723 954888695 /nfs/dbraw/zinc/88/86/95/954888695.db2.gz NQMJJCXODMDPRA-ZETCQYMHSA-N -1 0 280.302 -1.067 10 0 CAAERM CC(=O)N[C@@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000702141872 954894744 /nfs/dbraw/zinc/89/47/44/954894744.db2.gz RPRMIIVURVOUQD-ZJUUUORDSA-N -1 0 269.301 -1.118 10 0 CAAERM CC(=O)N[C@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000702141870 954895389 /nfs/dbraw/zinc/89/53/89/954895389.db2.gz RPRMIIVURVOUQD-VHSXEESVSA-N -1 0 269.301 -1.118 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C1 ZINC000702997196 954908867 /nfs/dbraw/zinc/90/88/67/954908867.db2.gz OTVDKRTZVCKDLE-KNVOCYPGSA-N -1 0 291.329 -1.207 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)COCC(=O)[O-])C1 ZINC000702973192 954908988 /nfs/dbraw/zinc/90/89/88/954908988.db2.gz SEDUOIISIUAPAB-UHFFFAOYSA-N -1 0 266.275 -2.152 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C1 ZINC000702997198 954909017 /nfs/dbraw/zinc/90/90/17/954909017.db2.gz OTVDKRTZVCKDLE-LJGSYFOKSA-N -1 0 291.329 -1.207 10 0 CAAERM NC(=O)C1(O)CCN(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)CC1 ZINC000703190052 954909748 /nfs/dbraw/zinc/90/97/48/954909748.db2.gz MKVPKGOWOHLMQV-ZKCHVHJHSA-N -1 0 285.300 -1.129 10 0 CAAERM CN(C(=O)c1cn(CC(=O)[O-])nn1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000703508188 954914303 /nfs/dbraw/zinc/91/43/03/954914303.db2.gz KQAIFGMBORXETP-KNVOCYPGSA-N -1 0 281.272 -1.301 10 0 CAAERM CN1CCN(C(=O)c2cn(CC(=O)[O-])nn2)[C@@H](CO)C1 ZINC000703833243 954917208 /nfs/dbraw/zinc/91/72/08/954917208.db2.gz IMGMHPMEFGOKDW-MRVPVSSYSA-N -1 0 283.288 -1.889 10 0 CAAERM CN1CCN(C(=O)c2cn(CC(=O)[O-])nn2)[C@H](CO)C1 ZINC000703833244 954917699 /nfs/dbraw/zinc/91/76/99/954917699.db2.gz IMGMHPMEFGOKDW-QMMMGPOBSA-N -1 0 283.288 -1.889 10 0 CAAERM CN1CCC[C@H](NC(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1=O ZINC000704388979 954925037 /nfs/dbraw/zinc/92/50/37/954925037.db2.gz WXZALXONUJCKOO-XPUUQOCRSA-N -1 0 269.257 -1.047 10 0 CAAERM NC(=O)CN1CCN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1 ZINC000705997554 954943133 /nfs/dbraw/zinc/94/31/33/954943133.db2.gz SHZYCZRWXJMLKM-RKDXNWHRSA-N -1 0 269.301 -1.273 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N[C@@H]2CCOC[C@H]2O)nn1 ZINC000706768938 954954512 /nfs/dbraw/zinc/95/45/12/954954512.db2.gz GEVWOXCMPCPNNS-HTRCEHHLSA-N -1 0 270.245 -1.758 10 0 CAAERM C[C@@H](CNC(=O)N1CC[C@H](S(N)(=O)=O)C1)C(=O)[O-] ZINC000707257375 954963766 /nfs/dbraw/zinc/96/37/66/954963766.db2.gz LBMMORXIAMJRMI-BQBZGAKWSA-N -1 0 279.318 -1.221 10 0 CAAERM C[C@H]1CN([C@H]2CCN(CC(=O)[O-])C2=O)CCS1(=O)=O ZINC000707363854 954966471 /nfs/dbraw/zinc/96/64/71/954966471.db2.gz KCMCEJSLJZVHKL-IUCAKERBSA-N -1 0 290.341 -1.209 10 0 CAAERM C[C@H](CC(=O)[O-])NC(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000707497701 954973935 /nfs/dbraw/zinc/97/39/35/954973935.db2.gz PTSYZFCLWDWATQ-RNFRBKRXSA-N -1 0 279.318 -1.078 10 0 CAAERM NS(=O)(=O)[C@H]1CCN(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C1 ZINC000707481206 954973892 /nfs/dbraw/zinc/97/38/92/954973892.db2.gz KIXCPELHPSAAQP-FXQIFTODSA-N -1 0 291.329 -1.078 10 0 CAAERM NS(=O)(=O)[C@H]1CCN(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C1 ZINC000707481211 954973972 /nfs/dbraw/zinc/97/39/72/954973972.db2.gz KIXCPELHPSAAQP-RNJXMRFFSA-N -1 0 291.329 -1.078 10 0 CAAERM CN(CCn1cnnc1)C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000707515935 954975760 /nfs/dbraw/zinc/97/57/60/954975760.db2.gz PIQVWTKDVYCIOC-MRVPVSSYSA-N -1 0 267.245 -1.034 10 0 CAAERM CN(CCn1cnnc1)C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000707515937 954975878 /nfs/dbraw/zinc/97/58/78/954975878.db2.gz PIQVWTKDVYCIOC-QMMMGPOBSA-N -1 0 267.245 -1.034 10 0 CAAERM NS(=O)(=O)[C@H]1CCCN(C(=O)NCCC(=O)[O-])C1 ZINC000707502751 954976294 /nfs/dbraw/zinc/97/62/94/954976294.db2.gz XWIVERKVGWXNON-ZETCQYMHSA-N -1 0 279.318 -1.076 10 0 CAAERM CCN(C(=O)CNS(=O)(=O)N(C)C)[C@@H](C)C(=O)[O-] ZINC000707920737 954982611 /nfs/dbraw/zinc/98/26/11/954982611.db2.gz WDYPQUWBZNWWLO-ZETCQYMHSA-N -1 0 281.334 -1.296 10 0 CAAERM CCN(C(=O)CNS(=O)(=O)N(C)C)[C@H](C)C(=O)[O-] ZINC000707920708 954983293 /nfs/dbraw/zinc/98/32/93/954983293.db2.gz WDYPQUWBZNWWLO-SSDOTTSWSA-N -1 0 281.334 -1.296 10 0 CAAERM CC[C@@H](NC(C)=O)C(=O)N1CCN(C(=O)C(=O)[O-])CC1 ZINC000708017336 954990995 /nfs/dbraw/zinc/99/09/95/954990995.db2.gz TWFKWSBKKPWVCW-SECBINFHSA-N -1 0 285.300 -1.344 10 0 CAAERM CN(CC(C)(CO)CO)C(=O)c1cn(CC(=O)[O-])nn1 ZINC000708351156 954997050 /nfs/dbraw/zinc/99/70/50/954997050.db2.gz UXIGULWOYYQNSP-UHFFFAOYSA-N -1 0 286.288 -1.574 10 0 CAAERM CCN1CC[C@@H](NCCS(=O)(=O)CC(=O)[O-])C1=O ZINC000708578889 955002032 /nfs/dbraw/zinc/00/20/32/955002032.db2.gz NYZNRCQWBHRKSD-MRVPVSSYSA-N -1 0 278.330 -1.304 10 0 CAAERM CN(CCS(=O)(=O)CC(=O)[O-])[C@@H]1COC[C@H]1O ZINC000708821168 955004611 /nfs/dbraw/zinc/00/46/11/955004611.db2.gz DEIHMIHXQHEQJO-HTQZYQBOSA-N -1 0 267.303 -1.823 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N2CCC[C@@H](CO)[C@H]2CO)C1 ZINC000710117506 955017361 /nfs/dbraw/zinc/01/73/61/955017361.db2.gz JQSWDFOESOPJHA-SFGNSQDASA-N -1 0 286.284 -1.192 10 0 CAAERM COCCN(CC(=O)[O-])C(=O)c1cn(C)c(=O)n1C ZINC000710367500 955025287 /nfs/dbraw/zinc/02/52/87/955025287.db2.gz LTZQJQCKWSUIDK-UHFFFAOYSA-N -1 0 271.273 -1.103 10 0 CAAERM Cn1cc(C(=O)N[C@@]2(C(=O)[O-])CCOC2)n(C)c1=O ZINC000710435076 955026386 /nfs/dbraw/zinc/02/63/86/955026386.db2.gz KYYLRKUEICQINF-NSHDSACASA-N -1 0 269.257 -1.303 10 0 CAAERM COCC(COC)S(=O)(=O)NC[C@@](C)(O)C(=O)[O-] ZINC000711187318 955035341 /nfs/dbraw/zinc/03/53/41/955035341.db2.gz BBNRVHAEWZAYLB-SECBINFHSA-N -1 0 285.318 -1.597 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@@H](C)CC(=O)[O-] ZINC000711302174 955036524 /nfs/dbraw/zinc/03/65/24/955036524.db2.gz XEMFSKDXYUOLNA-BIIVOSGPSA-N -1 0 294.329 -1.039 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N[C@H](C)CC(=O)[O-] ZINC000711302179 955037512 /nfs/dbraw/zinc/03/75/12/955037512.db2.gz XEMFSKDXYUOLNA-BWZBUEFSSA-N -1 0 294.329 -1.039 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)[C@H](C)NC(N)=O)CCO1 ZINC000711509863 955041648 /nfs/dbraw/zinc/04/16/48/955041648.db2.gz SIKNYTXQWVADLW-CPCISQLKSA-N -1 0 289.288 -1.628 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)[C@@H]2COCCO2)CCO1 ZINC000711510381 955041843 /nfs/dbraw/zinc/04/18/43/955041843.db2.gz XOAVPPQPAOGADP-CABZTGNLSA-N -1 0 289.284 -1.270 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)[C@H]2COCCO2)CCO1 ZINC000711510383 955043394 /nfs/dbraw/zinc/04/33/94/955043394.db2.gz XOAVPPQPAOGADP-SKDRFNHKSA-N -1 0 289.284 -1.270 10 0 CAAERM COCCS(=O)(=O)N1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711565905 955053575 /nfs/dbraw/zinc/05/35/75/955053575.db2.gz UFMPRMOLKGGNJG-JTQLQIEISA-N -1 0 297.329 -1.235 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)Cn2cncn2)CCO1 ZINC000711566731 955053914 /nfs/dbraw/zinc/05/39/14/955053914.db2.gz ZJIMRRIMLGHKIM-LLVKDONJSA-N -1 0 284.272 -1.393 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(CC(=O)N(C)C)CCO1 ZINC000711583381 955055677 /nfs/dbraw/zinc/05/56/77/955055677.db2.gz XCPYEABECQFQCG-LLVKDONJSA-N -1 0 260.290 -1.123 10 0 CAAERM COC[C@H](OC)C(=O)N1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711577761 955056246 /nfs/dbraw/zinc/05/62/46/955056246.db2.gz ABRGPLOJNNQJMU-CABZTGNLSA-N -1 0 291.300 -1.024 10 0 CAAERM COC[C@@H](OC)C(=O)N1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711577759 955056263 /nfs/dbraw/zinc/05/62/63/955056263.db2.gz ABRGPLOJNNQJMU-BXKDBHETSA-N -1 0 291.300 -1.024 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(CCOCCO)CCO1 ZINC000711580429 955056712 /nfs/dbraw/zinc/05/67/12/955056712.db2.gz MATYVSPTCXBNLZ-LLVKDONJSA-N -1 0 263.290 -1.203 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCCCS(N)(=O)=O ZINC000713217291 955078099 /nfs/dbraw/zinc/07/80/99/955078099.db2.gz NZLQVWZCQGJNIZ-ZCFIWIBFSA-N -1 0 268.291 -1.729 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCS(=O)(=O)C[C@@H]1C ZINC000713216889 955078775 /nfs/dbraw/zinc/07/87/75/955078775.db2.gz MRYFMAWBJXNOOR-BQBZGAKWSA-N -1 0 265.287 -1.269 10 0 CAAERM CCNS(=O)(=O)CCNC(=O)[C@H](OC)C(=O)[O-] ZINC000713216828 955078837 /nfs/dbraw/zinc/07/88/37/955078837.db2.gz MEEPAVJNDBKGSL-LURJTMIESA-N -1 0 268.291 -1.859 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@@H]1CCS(=O)(=O)[C@@H]1C ZINC000713216105 955078920 /nfs/dbraw/zinc/07/89/20/955078920.db2.gz JNDSPSCIAKWCCB-QYNIQEEDSA-N -1 0 265.287 -1.222 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@H](C)CS(C)(=O)=O ZINC000713215468 955079028 /nfs/dbraw/zinc/07/90/28/955079028.db2.gz IEXASLNWOBIZRZ-PHDIDXHHSA-N -1 0 253.276 -1.365 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCN1C(=O)CCC1=O ZINC000713223212 955079487 /nfs/dbraw/zinc/07/94/87/955079487.db2.gz DWOKFVCQJSMKTD-MRVPVSSYSA-N -1 0 258.230 -1.649 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCCNS(C)(=O)=O ZINC000713219930 955079604 /nfs/dbraw/zinc/07/96/04/955079604.db2.gz XLHUZSFRRZCBAJ-LURJTMIESA-N -1 0 268.291 -1.859 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000713223784 955080070 /nfs/dbraw/zinc/08/00/70/955080070.db2.gz KMNMZWLFQTUPPU-HTQZYQBOSA-N -1 0 294.329 -1.422 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCC(O)(C(N)=O)CC1 ZINC000713235626 955082253 /nfs/dbraw/zinc/08/22/53/955082253.db2.gz NZFGMOTVRRPZGS-LURJTMIESA-N -1 0 260.246 -2.075 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@H](C)CN1CCOCC1 ZINC000713242597 955083788 /nfs/dbraw/zinc/08/37/88/955083788.db2.gz UVPQKUOIIRFNSI-BDAKNGLRSA-N -1 0 260.290 -1.077 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000713253430 955086941 /nfs/dbraw/zinc/08/69/41/955086941.db2.gz QMMMDIDOEFRBJI-MRVPVSSYSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000713253431 955087088 /nfs/dbraw/zinc/08/70/88/955087088.db2.gz QMMMDIDOEFRBJI-QMMMGPOBSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@@H](C)S(N)(=O)=O ZINC000713255083 955087164 /nfs/dbraw/zinc/08/71/64/955087164.db2.gz WQFHPIOSFKDVTJ-RFZPGFLSSA-N -1 0 254.264 -2.121 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000713250246 955087713 /nfs/dbraw/zinc/08/77/13/955087713.db2.gz GUJBNWQQVURWOT-SFYZADRCSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCC(S(N)(=O)=O)CC1 ZINC000713252995 955087314 /nfs/dbraw/zinc/08/73/14/955087314.db2.gz NUPYYMJAWDKSAJ-SSDOTTSWSA-N -1 0 280.302 -1.635 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000713250242 955087385 /nfs/dbraw/zinc/08/73/85/955087385.db2.gz GUJBNWQQVURWOT-HTQZYQBOSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@H](C)S(N)(=O)=O ZINC000713255089 955087649 /nfs/dbraw/zinc/08/76/49/955087649.db2.gz WQFHPIOSFKDVTJ-WHFBIAKZSA-N -1 0 254.264 -2.121 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCC1(S(C)(=O)=O)CC1 ZINC000713270790 955089873 /nfs/dbraw/zinc/08/98/73/955089873.db2.gz WYTDSIPDXYIQJK-ZCFIWIBFSA-N -1 0 265.287 -1.221 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)COCC(=O)[O-])CC1 ZINC000713950380 955099819 /nfs/dbraw/zinc/09/98/19/955099819.db2.gz TWQPTKUHSXMMPT-UHFFFAOYSA-N -1 0 266.275 -1.975 10 0 CAAERM COC(=O)C1(O)CN(Cc2c(C(=O)[O-])cnn2C)C1 ZINC000714450693 955105760 /nfs/dbraw/zinc/10/57/60/955105760.db2.gz PIWFJSBNXQXDKV-UHFFFAOYSA-N -1 0 269.257 -1.162 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@H](C)NC(C)=O ZINC000715732024 955114914 /nfs/dbraw/zinc/11/49/14/955114914.db2.gz KDZGOQVHIUJYMH-ZETCQYMHSA-N -1 0 274.273 -1.013 10 0 CAAERM COCCS(=O)(=O)N(CCC(=O)OC)CC(=O)[O-] ZINC000715762220 955116914 /nfs/dbraw/zinc/11/69/14/955116914.db2.gz OPRDMTGILBRFSV-UHFFFAOYSA-N -1 0 283.302 -1.088 10 0 CAAERM CCNS(=O)(=O)N(CCC(=O)OC)CC(=O)[O-] ZINC000715789058 955119532 /nfs/dbraw/zinc/11/95/32/955119532.db2.gz PAKBNLNNQFPPNN-UHFFFAOYSA-N -1 0 268.291 -1.210 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)c1nc[nH]n1 ZINC000715790622 955120346 /nfs/dbraw/zinc/12/03/46/955120346.db2.gz UZBCQMPQZOHAHS-UHFFFAOYSA-N -1 0 256.218 -1.105 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)NCCC(=O)[O-] ZINC000719722161 955171590 /nfs/dbraw/zinc/17/15/90/955171590.db2.gz FGWCFAGHFSFHOE-UHFFFAOYSA-N -1 0 253.280 -1.609 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)NCCCC(=O)[O-] ZINC000719722812 955171857 /nfs/dbraw/zinc/17/18/57/955171857.db2.gz XIPGUGGRNYHQAL-UHFFFAOYSA-N -1 0 267.307 -1.219 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)[C@@H](OC)C(=O)[O-] ZINC000720594706 955180129 /nfs/dbraw/zinc/18/01/29/955180129.db2.gz PWHMJMLQANDMAJ-MRVPVSSYSA-N -1 0 275.261 -2.593 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)CCC(=O)[O-] ZINC000720584424 955180300 /nfs/dbraw/zinc/18/03/00/955180300.db2.gz SJFGZZCFLITFEL-UHFFFAOYSA-N -1 0 259.262 -1.828 10 0 CAAERM CO[C@]1(CNC(=O)NCCC(=O)[O-])CCS(=O)(=O)C1 ZINC000720915706 955183469 /nfs/dbraw/zinc/18/34/69/955183469.db2.gz IMLCCXJLEVQYOE-JTQLQIEISA-N -1 0 294.329 -1.036 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)NCCC(=O)[O-])CCC1 ZINC000721504210 955187568 /nfs/dbraw/zinc/18/75/68/955187568.db2.gz ZSJVDKODLOIULH-UHFFFAOYSA-N -1 0 279.318 -1.029 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)COCC(=O)[O-])CCC1 ZINC000721551868 955188996 /nfs/dbraw/zinc/18/89/96/955188996.db2.gz LBZCKAXWEXZKMB-UHFFFAOYSA-N -1 0 280.302 -1.585 10 0 CAAERM Cn1ncc(C(=O)N2CCOC[C@@H]2C(=O)[O-])c1N ZINC000725162958 955214969 /nfs/dbraw/zinc/21/49/69/955214969.db2.gz MUAFVWLGTGHLHV-SSDOTTSWSA-N -1 0 254.246 -1.072 10 0 CAAERM CN1CCN(S(=O)(=O)N2CC[C@H](C(=O)[O-])C2)CC1 ZINC000725346175 955215033 /nfs/dbraw/zinc/21/50/33/955215033.db2.gz MNBGGBGGOUDZOC-VIFPVBQESA-N -1 0 277.346 -1.115 10 0 CAAERM CN1C(=O)N=NC1CNC(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000821997344 955520651 /nfs/dbraw/zinc/52/06/51/955520651.db2.gz RYTLZXIDVOPKNJ-YFKPBYRVSA-N -1 0 269.217 -1.634 10 0 CAAERM CN1C(=O)N=NC1CNC(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000821997342 955521386 /nfs/dbraw/zinc/52/13/86/955521386.db2.gz RYTLZXIDVOPKNJ-RXMQYKEDSA-N -1 0 269.217 -1.634 10 0 CAAERM COC(=O)[C@@H](O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689222054 968891697 /nfs/dbraw/zinc/89/16/97/968891697.db2.gz HXJNEUOFIXKURH-BQBZGAKWSA-N -1 0 296.301 -2.096 10 0 CAAERM CN1C(=O)C[C@H](NC(=O)C2(C(=O)[O-])CCOCC2)C1=O ZINC000689293970 968893510 /nfs/dbraw/zinc/89/35/10/968893510.db2.gz ZDZALTOJZODHFU-ZETCQYMHSA-N -1 0 284.268 -1.259 10 0 CAAERM CN1C(=O)C[C@@H](NC(=O)C2(C(=O)[O-])CCOCC2)C1=O ZINC000689293969 968893615 /nfs/dbraw/zinc/89/36/15/968893615.db2.gz ZDZALTOJZODHFU-SSDOTTSWSA-N -1 0 284.268 -1.259 10 0 CAAERM NS(=O)(=O)CCCNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000693053132 968924962 /nfs/dbraw/zinc/92/49/62/968924962.db2.gz XNDXTHBPOSPJND-LJGSYFOKSA-N -1 0 279.318 -1.173 10 0 CAAERM NC(=O)[C@@H]1CN(C(=O)C2(C(=O)[O-])CCC2)C[C@H]1C(N)=O ZINC000693377454 968927207 /nfs/dbraw/zinc/92/72/07/968927207.db2.gz CRTNUHYKVFPIGG-RNFRBKRXSA-N -1 0 283.284 -1.714 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](NC(=O)N2C[C@@H](O)[C@H](CO)C2)C1 ZINC000693415171 968930137 /nfs/dbraw/zinc/93/01/37/968930137.db2.gz ITNAZIWTRTYQSY-RBXMUDONSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])C(=O)N1CCN([C@@H]2CCN(C3CC3)C2=O)CC1 ZINC000694774236 968949327 /nfs/dbraw/zinc/94/93/27/968949327.db2.gz FJTDOKGWKVMLAF-SNVBAGLBSA-N -1 0 281.312 -1.022 10 0 CAAERM O=C([O-])C(=O)N1CCN([C@H]2CCN(C3CC3)C2=O)CC1 ZINC000694774235 968950115 /nfs/dbraw/zinc/95/01/15/968950115.db2.gz FJTDOKGWKVMLAF-JTQLQIEISA-N -1 0 281.312 -1.022 10 0 CAAERM C[C@]1(C(N)=O)CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694797329 968951072 /nfs/dbraw/zinc/95/10/72/968951072.db2.gz XXYMSLMXIACBGW-PELKAZGASA-N -1 0 269.301 -1.131 10 0 CAAERM C[C@@]1(C(N)=O)CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694797331 968951728 /nfs/dbraw/zinc/95/17/28/968951728.db2.gz XXYMSLMXIACBGW-QPUJVOFHSA-N -1 0 269.301 -1.131 10 0 CAAERM NC(=O)[C@@H]1CCCN1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807057 968952698 /nfs/dbraw/zinc/95/26/98/968952698.db2.gz GFJULGABCMHXIC-YUMQZZPRSA-N -1 0 255.274 -1.378 10 0 CAAERM CCNC(=O)CN(C)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694807576 968953577 /nfs/dbraw/zinc/95/35/77/968953577.db2.gz IZJLBMZRLFUSKK-MRVPVSSYSA-N -1 0 257.290 -1.260 10 0 CAAERM CC[C@@H](NC(=O)[C@H]1CC(C(=O)[O-])=NO1)C(=O)NC ZINC000697889745 968968601 /nfs/dbraw/zinc/96/86/01/968968601.db2.gz LLWODNXQKRZVNR-IYSWYEEDSA-N -1 0 257.246 -1.143 10 0 CAAERM CC[C@H](NC(=O)[C@H]1CC(C(=O)[O-])=NO1)C(=O)NC ZINC000697889742 968968765 /nfs/dbraw/zinc/96/87/65/968968765.db2.gz LLWODNXQKRZVNR-CAHLUQPWSA-N -1 0 257.246 -1.143 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N2C[C@@H](O)C[C@H]2CO)nn1 ZINC000698209916 968970847 /nfs/dbraw/zinc/97/08/47/968970847.db2.gz CSNUJQQXFNGUEY-BQBZGAKWSA-N -1 0 270.245 -2.070 10 0 CAAERM O=C([O-])CS(=O)(=O)CCN1C[C@H](O)C[C@H]1CO ZINC000698212394 968971698 /nfs/dbraw/zinc/97/16/98/968971698.db2.gz OTGTZNPZDMBUFZ-JGVFFNPUSA-N -1 0 267.303 -2.087 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)NCCC(=O)[O-])C1 ZINC000702959640 968996779 /nfs/dbraw/zinc/99/67/79/968996779.db2.gz RWFLWGYHMLHTOS-UHFFFAOYSA-N -1 0 265.291 -1.596 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)NC1CCN(S(N)(=O)=O)CC1 ZINC000705056081 969008368 /nfs/dbraw/zinc/00/83/68/969008368.db2.gz HVDPFHZXFPFHMQ-LURJTMIESA-N -1 0 279.318 -1.509 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000707488215 969025760 /nfs/dbraw/zinc/02/57/60/969025760.db2.gz XRFRHIBUACZBJP-NTSWFWBYSA-N -1 0 250.276 -1.404 10 0 CAAERM NS(=O)(=O)[C@H]1CCN(C(=O)COCC(=O)[O-])C1 ZINC000707472186 969025830 /nfs/dbraw/zinc/02/58/30/969025830.db2.gz APWGEQAOPQUXQR-LURJTMIESA-N -1 0 266.275 -2.023 10 0 CAAERM C[C@H]1CN(C(=O)COCC(=O)[O-])CCS1(=O)=O ZINC000707489153 969025973 /nfs/dbraw/zinc/02/59/73/969025973.db2.gz MPKLGSHCYNSGJL-ZETCQYMHSA-N -1 0 265.287 -1.267 10 0 CAAERM Cn1cc(C(=O)NCCOCC(=O)[O-])n(C)c1=O ZINC000710392226 969047121 /nfs/dbraw/zinc/04/71/21/969047121.db2.gz BBYPLYRFBXRNEL-UHFFFAOYSA-N -1 0 257.246 -1.445 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(CC(=O)NC(N)=O)CCO1 ZINC000711527944 969054469 /nfs/dbraw/zinc/05/44/69/969054469.db2.gz NUXQQUBUDLRRQM-JTQLQIEISA-N -1 0 275.261 -2.017 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(CCN2CCNC2=O)CCO1 ZINC000711546111 969055189 /nfs/dbraw/zinc/05/51/89/969055189.db2.gz PLGHABADTQYKRX-GFCCVEGCSA-N -1 0 287.316 -1.186 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN([C@@H]2CCNC2=O)CCO1 ZINC000711544723 969055585 /nfs/dbraw/zinc/05/55/85/969055585.db2.gz CROIXORIBOBGLS-LDYMZIIASA-N -1 0 258.274 -1.323 10 0 CAAERM COC[C@]1(C(=O)[O-])CN([C@@H]2CCNC2=O)CCO1 ZINC000711544721 969055919 /nfs/dbraw/zinc/05/59/19/969055919.db2.gz CROIXORIBOBGLS-KCJUWKMLSA-N -1 0 258.274 -1.323 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(S(=O)(=O)N(C)C)CCO1 ZINC000711570211 969059509 /nfs/dbraw/zinc/05/95/09/969059509.db2.gz RNZXZGBTHGHADB-VIFPVBQESA-N -1 0 282.318 -1.405 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000713213974 969066601 /nfs/dbraw/zinc/06/66/01/969066601.db2.gz BFXVYAHHFKKUHC-RQJHMYQMSA-N -1 0 265.287 -1.363 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000713213971 969067205 /nfs/dbraw/zinc/06/72/05/969067205.db2.gz BFXVYAHHFKKUHC-RNFRBKRXSA-N -1 0 265.287 -1.363 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000713219325 969067664 /nfs/dbraw/zinc/06/76/64/969067664.db2.gz VSNPHAGVIKLLKC-BQBZGAKWSA-N -1 0 265.287 -1.269 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCCS(N)(=O)=O ZINC000713218430 969067817 /nfs/dbraw/zinc/06/78/17/969067817.db2.gz TXYGGCOKLMEZDY-YFKPBYRVSA-N -1 0 254.264 -2.119 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000713218351 969068013 /nfs/dbraw/zinc/06/80/13/969068013.db2.gz SKIOLSUBXFXVCX-IMTBSYHQSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC1CCN(CC(N)=O)CC1 ZINC000713237507 969068671 /nfs/dbraw/zinc/06/86/71/969068671.db2.gz VXSKCXZTGQISBJ-VIFPVBQESA-N -1 0 273.289 -1.848 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCCC[C@@H]1CS(N)(=O)=O ZINC000713241306 969069053 /nfs/dbraw/zinc/06/90/53/969069053.db2.gz NZTYGKAAGRZNOA-HTQZYQBOSA-N -1 0 294.329 -1.244 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCCC[C@H]1CS(N)(=O)=O ZINC000713241308 969069422 /nfs/dbraw/zinc/06/94/22/969069422.db2.gz NZTYGKAAGRZNOA-JGVFFNPUSA-N -1 0 294.329 -1.244 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCC(=O)NCC(F)(F)F ZINC000713268105 969071842 /nfs/dbraw/zinc/07/18/42/969071842.db2.gz NSVYPNCGTRPJES-RXMQYKEDSA-N -1 0 272.179 -1.119 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCCN(C)S(C)(=O)=O ZINC000713282405 969072626 /nfs/dbraw/zinc/07/26/26/969072626.db2.gz VSXQZLFAPFPGQK-ZETCQYMHSA-N -1 0 282.318 -1.516 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)CC1 ZINC000713973784 969075769 /nfs/dbraw/zinc/07/57/69/969075769.db2.gz CGPGGEPRLOBRNJ-LJGSYFOKSA-N -1 0 291.329 -1.030 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@H]1CCC(=O)NC1 ZINC000715777517 969084073 /nfs/dbraw/zinc/08/40/73/969084073.db2.gz SAXJIFDMBOZZDS-QMMMGPOBSA-N -1 0 286.284 -1.011 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCS(=O)(=O)N1CCCC1 ZINC000721941381 969118610 /nfs/dbraw/zinc/11/86/10/969118610.db2.gz IYWSHSOYBMXWNT-QMMMGPOBSA-N -1 0 294.329 -1.372 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000688565690 976184383 /nfs/dbraw/zinc/18/43/83/976184383.db2.gz GTYWGQWIVDFKFM-SVRRBLITSA-N -1 0 285.318 -1.599 10 0 CAAERM COCC(COC)S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000688570099 976184806 /nfs/dbraw/zinc/18/48/06/976184806.db2.gz PHYCGFKMYXAWHD-APPZFPTMSA-N -1 0 297.329 -1.503 10 0 CAAERM CN1CCN(C(=O)[C@H]([NH3+])CCC(=O)[O-])CCC1=O ZINC000688910996 976194654 /nfs/dbraw/zinc/19/46/54/976194654.db2.gz HBCKSWWTUQCFBI-MRVPVSSYSA-N -1 0 257.290 -1.131 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N(C)Cc1cn(C)nn1 ZINC000689346045 976251019 /nfs/dbraw/zinc/25/10/19/976251019.db2.gz MQTJRNFCWFJWHV-UHFFFAOYSA-N -1 0 291.333 -1.102 10 0 CAAERM CN(CCNS(C)(=O)=O)C(=O)c1cc(C(=O)[O-])no1 ZINC000689699392 976260748 /nfs/dbraw/zinc/26/07/48/976260748.db2.gz GHSOZSMZTKUWNV-UHFFFAOYSA-N -1 0 291.285 -1.006 10 0 CAAERM CN(CCNS(C)(=O)=O)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000689692035 976260961 /nfs/dbraw/zinc/26/09/61/976260961.db2.gz ZDEHORAJTLHNTK-NKWVEPMBSA-N -1 0 264.303 -1.285 10 0 CAAERM CS(=O)(=O)N1CC[C@H](CNC(=O)CC(=O)[O-])C1 ZINC000690729468 976329842 /nfs/dbraw/zinc/32/98/42/976329842.db2.gz DIAJTXVMEXPXBC-SSDOTTSWSA-N -1 0 264.303 -1.141 10 0 CAAERM NC(=O)N[C@@H]1CCN(S(=O)(=O)CCCC(=O)[O-])C1 ZINC000690748991 976331127 /nfs/dbraw/zinc/33/11/27/976331127.db2.gz LUXHGPBYVCTPMB-SSDOTTSWSA-N -1 0 279.318 -1.076 10 0 CAAERM O=C([O-])C[C@@H]1CS(=O)(=O)CCN1[C@H]1CCNC1=O ZINC000691459039 976357736 /nfs/dbraw/zinc/35/77/36/976357736.db2.gz LSDYECZIWNKKGJ-SFYZADRCSA-N -1 0 276.314 -1.551 10 0 CAAERM O=C([O-])C[C@@H]1CS(=O)(=O)CCN1[C@@H]1CCCNC1=O ZINC000691626929 976377676 /nfs/dbraw/zinc/37/76/76/976377676.db2.gz FMHKPZGTPUZZER-RKDXNWHRSA-N -1 0 290.341 -1.161 10 0 CAAERM C/C(=C\CNC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-] ZINC000692488094 976507215 /nfs/dbraw/zinc/50/72/15/976507215.db2.gz NTYSHLOSLKFOEG-FPYGCLRLSA-N -1 0 281.268 -1.306 10 0 CAAERM O=C([O-])[C@H]1C[C@H](NC(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)C1 ZINC000693000102 976558241 /nfs/dbraw/zinc/55/82/41/976558241.db2.gz ACEXQPOPCSJNMB-UFYGHTOTSA-N -1 0 281.268 -1.236 10 0 CAAERM CN1CC(=O)N(CC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C1=O ZINC000693026032 976569618 /nfs/dbraw/zinc/56/96/18/976569618.db2.gz YPOGVSDAPYUDOE-LJGSYFOKSA-N -1 0 269.257 -1.140 10 0 CAAERM O=C([O-])[C@H]1C[C@H](NC(=O)N2C[C@H](O)[C@H](CO)C2)C1 ZINC000693039245 976575497 /nfs/dbraw/zinc/57/54/97/976575497.db2.gz ITNAZIWTRTYQSY-JBDRJPRFSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])[C@H]1C[C@H](NC(=O)N2C[C@H](CO)[C@H](O)C2)C1 ZINC000693039243 976575524 /nfs/dbraw/zinc/57/55/24/976575524.db2.gz ITNAZIWTRTYQSY-FNCVBFRFSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])C1CC(NC(=O)N2C[C@H](O)[C@H](CO)C2)C1 ZINC000693415099 976625190 /nfs/dbraw/zinc/62/51/90/976625190.db2.gz ITNAZIWTRTYQSY-QKZHKQSRSA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])C1CC(NC(=O)N2C[C@@H](O)[C@H](CO)C2)C1 ZINC000693415098 976625284 /nfs/dbraw/zinc/62/52/84/976625284.db2.gz ITNAZIWTRTYQSY-GPCQJSLASA-N -1 0 258.274 -1.156 10 0 CAAERM O=C([O-])C1CC(NC(=O)N2C[C@H](O)[C@@H](CO)C2)C1 ZINC000693415101 976627234 /nfs/dbraw/zinc/62/72/34/976627234.db2.gz ITNAZIWTRTYQSY-VBSAPZBBSA-N -1 0 258.274 -1.156 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)CCCCC(=O)[O-])C[C@H]1C(N)=O ZINC000693442664 976635182 /nfs/dbraw/zinc/63/51/82/976635182.db2.gz GSDIITHOYLETSN-OCAPTIKFSA-N -1 0 285.300 -1.323 10 0 CAAERM C[C@H](CC(=O)[O-])CC(=O)N1C[C@@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000693447881 976636542 /nfs/dbraw/zinc/63/65/42/976636542.db2.gz YNZLXAQTYYZXKP-XLPZGREQSA-N -1 0 285.300 -1.468 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN(C(=O)N[C@H]2CCNC2=O)C1 ZINC000693941828 976659174 /nfs/dbraw/zinc/65/91/74/976659174.db2.gz ZNSFCWOZJNUNOL-PRJMDXOYSA-N -1 0 271.273 -1.648 10 0 CAAERM O=C([O-])c1cn(CC(=O)N[C@H]2CCNC2=O)nn1 ZINC000693945553 976660901 /nfs/dbraw/zinc/66/09/01/976660901.db2.gz LSFBOTJAYWNKKX-YFKPBYRVSA-N -1 0 253.218 -2.019 10 0 CAAERM O=C([O-])c1coc(S(=O)(=O)N2C[C@@H](O)[C@H](CO)C2)c1 ZINC000694192804 976679554 /nfs/dbraw/zinc/67/95/54/976679554.db2.gz TWQHYRRUTZMRCW-JGVFFNPUSA-N -1 0 291.281 -1.049 10 0 CAAERM O=C([O-])c1coc(S(=O)(=O)N2C[C@H](O)[C@@H](CO)C2)c1 ZINC000694192806 976679635 /nfs/dbraw/zinc/67/96/35/976679635.db2.gz TWQHYRRUTZMRCW-SFYZADRCSA-N -1 0 291.281 -1.049 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCS1(=O)=O ZINC000694623457 976703619 /nfs/dbraw/zinc/70/36/19/976703619.db2.gz RUOBJUMEFIMGQZ-CSMHCCOUSA-N -1 0 277.298 -1.390 10 0 CAAERM C[C@@](CO)(NC(=O)[C@H]1CCCS1(=O)=O)C(=O)[O-] ZINC000694680027 976709560 /nfs/dbraw/zinc/70/95/60/976709560.db2.gz SUWYFEHWNACEBZ-MUWHJKNJSA-N -1 0 265.287 -1.485 10 0 CAAERM O=C([O-])C[C@@H](O)CNC(=O)[C@H]1CCCS1(=O)=O ZINC000694677596 976710265 /nfs/dbraw/zinc/71/02/65/976710265.db2.gz ICRVCSHTNHCISN-RNFRBKRXSA-N -1 0 265.287 -1.485 10 0 CAAERM O=C([O-])COCCNC(=O)N1CCC(CO)(CO)C1 ZINC000694692006 976711751 /nfs/dbraw/zinc/71/17/51/976711751.db2.gz ROQWAOSHZMKIOR-UHFFFAOYSA-N -1 0 276.289 -1.526 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(CC(=O)[O-])CC1 ZINC000696854761 976829147 /nfs/dbraw/zinc/82/91/47/976829147.db2.gz UWEAQMLUZQEMQR-VHSXEESVSA-N -1 0 292.357 -1.499 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCC(=O)[O-] ZINC000696863949 976829420 /nfs/dbraw/zinc/82/94/20/976829420.db2.gz CUUPZWDMFBVJJM-NKWVEPMBSA-N -1 0 265.287 -1.221 10 0 CAAERM Cn1nnc(C(=O)N2C[C@@H](O)C[C@H](C(=O)[O-])C2)n1 ZINC000697224205 976833122 /nfs/dbraw/zinc/83/31/22/976833122.db2.gz YJHXFTFCKISYDH-WDSKDSINSA-N -1 0 255.234 -1.882 10 0 CAAERM Cn1nnc(C(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])n1 ZINC000697189911 976833556 /nfs/dbraw/zinc/83/35/56/976833556.db2.gz QIUZLCBMXHXYBH-RXMQYKEDSA-N -1 0 268.233 -2.375 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NCCN1CCC1 ZINC000697367678 976842513 /nfs/dbraw/zinc/84/25/13/976842513.db2.gz KEZHUHHCDFSECI-UHFFFAOYSA-N -1 0 265.335 -1.067 10 0 CAAERM O=C([O-])C1CC(NC(=O)N2C[C@@H](O)C[C@H]2CO)C1 ZINC000698171675 976881524 /nfs/dbraw/zinc/88/15/24/976881524.db2.gz CVXYIHHKHXGXOX-PEBLOWIWSA-N -1 0 258.274 -1.013 10 0 CAAERM CN1CCN(C(=O)Cn2cc(C(=O)[O-])nn2)[C@H](CO)C1 ZINC000699523501 976918642 /nfs/dbraw/zinc/91/86/42/976918642.db2.gz OEGLLFJHNPKKRS-QMMMGPOBSA-N -1 0 283.288 -1.889 10 0 CAAERM CC[C@H](NS(=O)(=O)c1n[nH]cc1C(=O)[O-])C(=O)NC ZINC000700441866 976958681 /nfs/dbraw/zinc/95/86/81/976958681.db2.gz DGTQVZQXRBXZKQ-LURJTMIESA-N -1 0 290.301 -1.089 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1CC[C@@H](CC(N)=O)C1 ZINC000700658997 976962754 /nfs/dbraw/zinc/96/27/54/976962754.db2.gz SKLYHJDBYSNCBT-QMMMGPOBSA-N -1 0 293.345 -1.165 10 0 CAAERM O=C([O-])c1nccnc1N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000700882673 976987555 /nfs/dbraw/zinc/98/75/55/976987555.db2.gz GXNSVNVYJSQFNV-OLQVQODUSA-N -1 0 262.225 -1.116 10 0 CAAERM NC(=O)C1(O)CCN(c2nccnc2C(=O)[O-])CC1 ZINC000700951835 976991877 /nfs/dbraw/zinc/99/18/77/976991877.db2.gz XPYZXJCRMFZGET-UHFFFAOYSA-N -1 0 266.257 -1.009 10 0 CAAERM COC(=O)N(C)CCNS(=O)(=O)N(C)CCC(=O)[O-] ZINC000701717921 977034921 /nfs/dbraw/zinc/03/49/21/977034921.db2.gz HVSKUUYTUBCCLU-UHFFFAOYSA-N -1 0 297.333 -1.075 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)[C@H]2C[C@H]2C(=O)[O-])C1 ZINC000702972857 977136586 /nfs/dbraw/zinc/13/65/86/977136586.db2.gz OYSZWOPYMNWJKR-NKWVEPMBSA-N -1 0 262.287 -1.533 10 0 CAAERM O=C(Cn1ccc(=O)[nH]c1=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000702967596 977137176 /nfs/dbraw/zinc/13/71/76/977137176.db2.gz ZHKDEUXUEXTYGH-IMTBSYHQSA-N -1 0 283.240 -1.693 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1NC(=O)[C@H]1CCCS1(=O)=O ZINC000702980742 977138373 /nfs/dbraw/zinc/13/83/73/977138373.db2.gz CIALMCRZMRSTOL-XLPZGREQSA-N -1 0 277.298 -1.078 10 0 CAAERM O=C(CN1CCCC1=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000702991914 977141771 /nfs/dbraw/zinc/14/17/71/977141771.db2.gz AEWVXTROCWTTMJ-OIBJUYFYSA-N -1 0 256.258 -1.033 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1NC(=O)N1CCS(=O)(=O)CC1 ZINC000703033171 977146971 /nfs/dbraw/zinc/14/69/71/977146971.db2.gz YLJMWWVMLYSCKR-JGVFFNPUSA-N -1 0 292.313 -1.332 10 0 CAAERM CN(C(=O)[C@@H]1CC(=O)NC(=O)N1)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000703094054 977154219 /nfs/dbraw/zinc/15/42/19/977154219.db2.gz OKHOQAMTIYDODU-XVMARJQXSA-N -1 0 269.257 -1.094 10 0 CAAERM Cn1nnc(NC(=O)N[C@H]2CCO[C@H]2C(=O)[O-])n1 ZINC000703092552 977154404 /nfs/dbraw/zinc/15/44/04/977154404.db2.gz GYCJAOIVHOCMTI-CRCLSJGQSA-N -1 0 256.222 -1.426 10 0 CAAERM CS(=O)(=O)N1CCCN(C(=O)CC(=O)[O-])CC1 ZINC000703151927 977157604 /nfs/dbraw/zinc/15/76/04/977157604.db2.gz SQTJWZZBGPJPFE-UHFFFAOYSA-N -1 0 264.303 -1.045 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)C2(C(=O)[O-])CC2)C[C@H]1C(N)=O ZINC000703534049 977170336 /nfs/dbraw/zinc/17/03/36/977170336.db2.gz VLFHZYCGSJYUTB-OLQVQODUSA-N -1 0 269.257 -2.104 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CC[C@](OC)(C(=O)[O-])C1 ZINC000703741729 977180795 /nfs/dbraw/zinc/18/07/95/977180795.db2.gz KPCIUPVEXXXWLE-IQJOONFLSA-N -1 0 293.341 -1.026 10 0 CAAERM CO[C@]1(C(=O)[O-])CCN(C(=O)CS(C)(=O)=O)C1 ZINC000703760080 977191491 /nfs/dbraw/zinc/19/14/91/977191491.db2.gz APMFRNITFZCLHV-SECBINFHSA-N -1 0 265.287 -1.267 10 0 CAAERM CO[C@]1(C(=O)[O-])CCN(C(=O)[C@H]2CCC(=O)N2)C1 ZINC000703767244 977193043 /nfs/dbraw/zinc/19/30/43/977193043.db2.gz CBLOSWBDWMGXMW-RDDDGLTNSA-N -1 0 256.258 -1.033 10 0 CAAERM CO[C@@]1(C(=O)[O-])CCN(C(=O)[C@H]2CCC(=O)N2)C1 ZINC000703767242 977193139 /nfs/dbraw/zinc/19/31/39/977193139.db2.gz CBLOSWBDWMGXMW-HQJQHLMTSA-N -1 0 256.258 -1.033 10 0 CAAERM CO[C@]1(C(=O)[O-])CCN(C(=O)NCc2nnn(C)n2)C1 ZINC000704139402 977218554 /nfs/dbraw/zinc/21/85/54/977218554.db2.gz LJEZVIDOXNHRFP-SNVBAGLBSA-N -1 0 284.276 -1.405 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000704441934 977235248 /nfs/dbraw/zinc/23/52/48/977235248.db2.gz AFCGLEFVKYRJIZ-IUCAKERBSA-N -1 0 296.345 -1.830 10 0 CAAERM C[C@H](C(=O)N1CCO[C@@H](C(=O)[O-])C1)N1CCNCC1=O ZINC000705736227 977290822 /nfs/dbraw/zinc/29/08/22/977290822.db2.gz HWMDLOFCDFFYEK-RKDXNWHRSA-N -1 0 285.300 -1.881 10 0 CAAERM C[C@@H](C(=O)NCCSCC(=O)[O-])N1CCNCC1=O ZINC000705737104 977291218 /nfs/dbraw/zinc/29/12/18/977291218.db2.gz COAJSWGGYGYOLN-QMMMGPOBSA-N -1 0 289.357 -1.259 10 0 CAAERM CC[C@H](NC(=O)[C@@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705752782 977291312 /nfs/dbraw/zinc/29/13/12/977291312.db2.gz MOBXXCIIVHFZDL-SFYZADRCSA-N -1 0 257.290 -1.214 10 0 CAAERM C[C@H](C(=O)N(C)[C@@H](C)C(=O)[O-])N1CCNCC1=O ZINC000705752292 977291507 /nfs/dbraw/zinc/29/15/07/977291507.db2.gz KOYVOTLGDVVUBS-SFYZADRCSA-N -1 0 257.290 -1.262 10 0 CAAERM CS(=O)(=O)NC1CN(c2cc(C(=O)[O-])ncn2)C1 ZINC000705829763 977295377 /nfs/dbraw/zinc/29/53/77/977295377.db2.gz XVSVHDPSVRGVGP-UHFFFAOYSA-N -1 0 272.286 -1.087 10 0 CAAERM CCC[C@H](NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705886185 977299609 /nfs/dbraw/zinc/29/96/09/977299609.db2.gz HAOGJZIMNPRGHR-QMMMGPOBSA-N -1 0 257.290 -1.212 10 0 CAAERM COC[C@](C)(NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705901520 977300576 /nfs/dbraw/zinc/30/05/76/977300576.db2.gz SUKOOVNJBURISQ-NSHDSACASA-N -1 0 273.289 -1.976 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000705916227 977302056 /nfs/dbraw/zinc/30/20/56/977302056.db2.gz CLTWVUDCDJSTFI-OCAPTIKFSA-N -1 0 255.274 -1.602 10 0 CAAERM O=C([O-])CC1(NC(=O)CN2CCNCC2=O)CCC1 ZINC000705940402 977302208 /nfs/dbraw/zinc/30/22/08/977302208.db2.gz LKBCVRNKSKJKSZ-UHFFFAOYSA-N -1 0 269.301 -1.068 10 0 CAAERM O=C([O-])CSCCNC(=O)CN1CCNCC1=O ZINC000705915980 977302406 /nfs/dbraw/zinc/30/24/06/977302406.db2.gz VCCHGOOVVAXJDH-UHFFFAOYSA-N -1 0 275.330 -1.648 10 0 CAAERM O=C([O-])C1CCN(C(=O)CN2CCNCC2=O)CC1 ZINC000705944628 977302938 /nfs/dbraw/zinc/30/29/38/977302938.db2.gz KAJVDJCCKLAUJD-UHFFFAOYSA-N -1 0 269.301 -1.259 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)C1 ZINC000706428020 977316899 /nfs/dbraw/zinc/31/68/99/977316899.db2.gz RDWPBNDSUKLSEK-SSDOTTSWSA-N -1 0 268.269 -1.345 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)Cn2ccc(=O)[nH]c2=O)C1 ZINC000706435725 977318344 /nfs/dbraw/zinc/31/83/44/977318344.db2.gz PFJBIDYGTPGUCL-UHFFFAOYSA-N -1 0 269.213 -2.393 10 0 CAAERM CC(C)(C)n1nnc(C(=O)N2CC(O)(C(=O)[O-])C2)n1 ZINC000706435374 977318890 /nfs/dbraw/zinc/31/88/90/977318890.db2.gz GKMJVNZBNOGIJO-UHFFFAOYSA-N -1 0 269.261 -1.300 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)CN2CSCC2=O)C1 ZINC000706435859 977319572 /nfs/dbraw/zinc/31/95/72/977319572.db2.gz UXTIIMNEBBZKJG-UHFFFAOYSA-N -1 0 260.271 -1.823 10 0 CAAERM CC(C)(C(=O)N1CC(O)(C(=O)[O-])C1)S(C)(=O)=O ZINC000706435866 977320011 /nfs/dbraw/zinc/32/00/11/977320011.db2.gz HDFWBADGBVTEJT-UHFFFAOYSA-N -1 0 265.287 -1.533 10 0 CAAERM CC(=O)N1CCC[C@@H](C(=O)N2CC(O)(C(=O)[O-])C2)C1 ZINC000706440924 977320776 /nfs/dbraw/zinc/32/07/76/977320776.db2.gz JWCDIDOVUSZBEI-SECBINFHSA-N -1 0 270.285 -1.097 10 0 CAAERM Cc1ccnc2nc(C(=O)N3CC(O)(C(=O)[O-])C3)nn21 ZINC000706445694 977322791 /nfs/dbraw/zinc/32/27/91/977322791.db2.gz WAOZUGHILGXXAH-UHFFFAOYSA-N -1 0 277.240 -1.296 10 0 CAAERM O=C(CN1CC[C@](O)(C(=O)[O-])C1)NC[C@@H]1CCCO1 ZINC000706460995 977328411 /nfs/dbraw/zinc/32/84/11/977328411.db2.gz VXBFOVHNSRLVMQ-JOYOIKCWSA-N -1 0 272.301 -1.197 10 0 CAAERM COc1ncc(S(=O)(=O)N2CC(O)(C(=O)[O-])C2)s1 ZINC000706482037 977341398 /nfs/dbraw/zinc/34/13/98/977341398.db2.gz HTWGFWQNQPPKTB-UHFFFAOYSA-N -1 0 294.310 -1.028 10 0 CAAERM C[C@H](C[S@@](C)=O)NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706485253 977343103 /nfs/dbraw/zinc/34/31/03/977343103.db2.gz DSFLHTHNGJNZTI-ZWBDZOEQSA-N -1 0 264.303 -1.406 10 0 CAAERM Cn1cc(CCNC(=O)N2CC(O)(C(=O)[O-])C2)cn1 ZINC000706491211 977344287 /nfs/dbraw/zinc/34/42/87/977344287.db2.gz DOMFNVVTVILVTH-UHFFFAOYSA-N -1 0 268.273 -1.197 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCc2ccc(=O)[nH]n2)C1 ZINC000706487089 977344331 /nfs/dbraw/zinc/34/43/31/977344331.db2.gz KJLBFZLZVKEVBQ-UHFFFAOYSA-N -1 0 268.229 -1.477 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCn2cncn2)C1 ZINC000706494843 977344799 /nfs/dbraw/zinc/34/47/99/977344799.db2.gz KVVPDVWHUKNUQO-UHFFFAOYSA-N -1 0 255.234 -1.881 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCc2ncccn2)C1 ZINC000706496444 977345073 /nfs/dbraw/zinc/34/50/73/977345073.db2.gz FDOIWLZXAVPAIY-UHFFFAOYSA-N -1 0 252.230 -1.183 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)N[C@H]2CCCS(=O)(=O)C2)C1 ZINC000706516992 977347179 /nfs/dbraw/zinc/34/71/79/977347179.db2.gz DWQDASNXHZVJKN-ZETCQYMHSA-N -1 0 292.313 -1.596 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NC[C@@H]2CCCS2(=O)=O)C1 ZINC000706516971 977347203 /nfs/dbraw/zinc/34/72/03/977347203.db2.gz BEQBTZNNRDBKIW-ZETCQYMHSA-N -1 0 292.313 -1.596 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NC[C@@H]2COCCO2)C1 ZINC000706522229 977349128 /nfs/dbraw/zinc/34/91/28/977349128.db2.gz IQGZNZDGVLYLFX-SSDOTTSWSA-N -1 0 260.246 -1.757 10 0 CAAERM C[C@@H](CNC(=O)N1CC(O)(C(=O)[O-])C1)S(C)(=O)=O ZINC000706521791 977349255 /nfs/dbraw/zinc/34/92/55/977349255.db2.gz HAYYLGPJAXUBLC-LURJTMIESA-N -1 0 280.302 -1.740 10 0 CAAERM CCc1nnc(CNC(=O)N2CC(O)(C(=O)[O-])C2)[nH]1 ZINC000706527793 977349942 /nfs/dbraw/zinc/34/99/42/977349942.db2.gz YYFLFMAWAZMVQT-UHFFFAOYSA-N -1 0 269.261 -1.292 10 0 CAAERM CN1C[C@H](NC(=O)N2CC(O)(C(=O)[O-])C2)CC1=O ZINC000706533221 977350563 /nfs/dbraw/zinc/35/05/63/977350563.db2.gz JJIMMKNNOVPHAN-ZCFIWIBFSA-N -1 0 257.246 -1.942 10 0 CAAERM COCCOCCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706533555 977350680 /nfs/dbraw/zinc/35/06/80/977350680.db2.gz XDGXPSYZUGANQA-UHFFFAOYSA-N -1 0 262.262 -1.510 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCC(=O)N2CCCC2)C1 ZINC000706545760 977352509 /nfs/dbraw/zinc/35/25/09/977352509.db2.gz LHUQAVZURMAEFD-UHFFFAOYSA-N -1 0 271.273 -1.550 10 0 CAAERM CCN1C[C@H](NC(=O)N2CC(O)(C(=O)[O-])C2)CC1=O ZINC000706549456 977353175 /nfs/dbraw/zinc/35/31/75/977353175.db2.gz NVSITFLXXXLRTN-SSDOTTSWSA-N -1 0 271.273 -1.552 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N[C@@H]1CCOC[C@H]1O ZINC000706771975 977361917 /nfs/dbraw/zinc/36/19/17/977361917.db2.gz BERRDRZQJIBAAT-HTQZYQBOSA-N -1 0 282.318 -1.623 10 0 CAAERM O=C([O-])c1cn(CC(=O)N2CC(n3cncn3)C2)nn1 ZINC000707232398 977377959 /nfs/dbraw/zinc/37/79/59/977377959.db2.gz CUIQCOMMEARLKP-UHFFFAOYSA-N -1 0 277.244 -1.349 10 0 CAAERM NS(=O)(=O)C1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000707467293 977391194 /nfs/dbraw/zinc/39/11/94/977391194.db2.gz XLEJUXDQUJPPCT-JGVFFNPUSA-N -1 0 276.314 -1.013 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])O2)C1 ZINC000707477176 977392258 /nfs/dbraw/zinc/39/22/58/977392258.db2.gz IYGOATSPEUOCCR-PRJMDXOYSA-N -1 0 292.313 -1.492 10 0 CAAERM NS(=O)(=O)[C@H]1CCN(C(=O)c2cc(C(=O)[O-])no2)C1 ZINC000707512471 977397183 /nfs/dbraw/zinc/39/71/83/977397183.db2.gz WWOIUDDEAGFNCP-YFKPBYRVSA-N -1 0 289.269 -1.124 10 0 CAAERM CC[C@@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000707991611 977409899 /nfs/dbraw/zinc/40/98/99/977409899.db2.gz GGDXZVUZJCCXKI-HLTSFMKQSA-N -1 0 258.274 -1.053 10 0 CAAERM CC[C@@H](NC(C)=O)C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000707991673 977410042 /nfs/dbraw/zinc/41/00/42/977410042.db2.gz NJHQXMQLYOWJOJ-BDAKNGLRSA-N -1 0 285.300 -1.297 10 0 CAAERM Cc1conc1CNC(=O)NCC(=O)NCC(=O)[O-] ZINC000708315912 977422666 /nfs/dbraw/zinc/42/26/66/977422666.db2.gz XKDRYBQQQMFUQT-UHFFFAOYSA-N -1 0 270.245 -1.017 10 0 CAAERM Cn1cc(C(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])[nH]c1=O ZINC000708375555 977425198 /nfs/dbraw/zinc/42/51/98/977425198.db2.gz XWAPFODDVHTNDM-SSDOTTSWSA-N -1 0 282.256 -1.459 10 0 CAAERM O=C([O-])C[C@@H]1CS(=O)(=O)CCN1C[C@H]1COCCO1 ZINC000708515338 977430885 /nfs/dbraw/zinc/43/08/85/977430885.db2.gz XSFVQJLPCKGBOB-ZJUUUORDSA-N -1 0 293.341 -1.025 10 0 CAAERM CC(C)N1CC[C@@H](NC(=O)N2CC(O)(C(=O)[O-])C2)C1=O ZINC000708615344 977439893 /nfs/dbraw/zinc/43/98/93/977439893.db2.gz NXEVGVDMGVFXAD-MRVPVSSYSA-N -1 0 285.300 -1.163 10 0 CAAERM CN(C(=O)NC[C@H]1CCO[C@H]1C(=O)[O-])[C@@H]1COC[C@H]1O ZINC000708748999 977441924 /nfs/dbraw/zinc/44/19/24/977441924.db2.gz MKDCDIYBOUGQGW-ZYUZMQFOSA-N -1 0 288.300 -1.123 10 0 CAAERM CN([C@@H]1COC[C@H]1O)S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000708821802 977445053 /nfs/dbraw/zinc/44/50/53/977445053.db2.gz IXSBMPNCFKIHBV-RNFRBKRXSA-N -1 0 291.285 -1.512 10 0 CAAERM CN1C(=O)N=NC1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC000709384296 977456395 /nfs/dbraw/zinc/45/63/95/977456395.db2.gz YIOBJXXXCOEWJD-RITPCOANSA-N -1 0 270.245 -1.231 10 0 CAAERM COC(=O)C[C@@H](NC(=O)[C@H]1CCCC(=O)N1)C(=O)[O-] ZINC000709682326 977467703 /nfs/dbraw/zinc/46/77/03/977467703.db2.gz QJFSTXDTDXSZDG-RNFRBKRXSA-N -1 0 272.257 -1.212 10 0 CAAERM COC[C@](C)(NC(=O)c1cn(C)c(=O)n1C)C(=O)[O-] ZINC000710365255 977506360 /nfs/dbraw/zinc/50/63/60/977506360.db2.gz BXZUMLUDRYFBKP-NSHDSACASA-N -1 0 271.273 -1.057 10 0 CAAERM COC[C@@](C)(NC(=O)c1cn(C)c(=O)n1C)C(=O)[O-] ZINC000710365249 977506572 /nfs/dbraw/zinc/50/65/72/977506572.db2.gz BXZUMLUDRYFBKP-LLVKDONJSA-N -1 0 271.273 -1.057 10 0 CAAERM Cn1cc(C(=O)NCC[C@H](O)C(=O)[O-])n(C)c1=O ZINC000710398867 977507974 /nfs/dbraw/zinc/50/79/74/977507974.db2.gz ZZLZQSUWXFJRSB-ZETCQYMHSA-N -1 0 257.246 -1.711 10 0 CAAERM COC[C@H](NC(=O)c1cn(C)c(=O)n1C)C(=O)[O-] ZINC000710397957 977508098 /nfs/dbraw/zinc/50/80/98/977508098.db2.gz XCCLFNGKJRMWNE-LURJTMIESA-N -1 0 257.246 -1.447 10 0 CAAERM COC[C@@H](NC(=O)c1cn(C)c(=O)n1C)C(=O)[O-] ZINC000710397958 977508375 /nfs/dbraw/zinc/50/83/75/977508375.db2.gz XCCLFNGKJRMWNE-ZCFIWIBFSA-N -1 0 257.246 -1.447 10 0 CAAERM Cn1cc(C(=O)N2CCOC[C@@H]2C(=O)[O-])n(C)c1=O ZINC000710444742 977509072 /nfs/dbraw/zinc/50/90/72/977509072.db2.gz HOPZZHAETNQEMH-MRVPVSSYSA-N -1 0 269.257 -1.351 10 0 CAAERM Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)[O-])nn1 ZINC000711619075 977556233 /nfs/dbraw/zinc/55/62/33/977556233.db2.gz DWANGBXGVOYGFZ-LURJTMIESA-N -1 0 261.259 -1.491 10 0 CAAERM NC(=O)COCCNS(=O)(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000712796209 977596673 /nfs/dbraw/zinc/59/66/73/977596673.db2.gz LOALKLRYEHKEGE-SFYZADRCSA-N -1 0 294.329 -1.339 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N2C[C@H](CO)[C@H](O)C2)C1 ZINC000712826848 977604349 /nfs/dbraw/zinc/60/43/49/977604349.db2.gz QUXNFUKYDGEYJZ-DOLQZWNJSA-N -1 0 293.341 -1.146 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N2C[C@@H](O)[C@H](CO)C2)C1 ZINC000712826858 977605443 /nfs/dbraw/zinc/60/54/43/977605443.db2.gz QUXNFUKYDGEYJZ-XFWSIPNHSA-N -1 0 293.341 -1.146 10 0 CAAERM Cn1nnc(CNS(=O)(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)n1 ZINC000712858461 977613527 /nfs/dbraw/zinc/61/35/27/977613527.db2.gz KUWJRTNMQMRQDH-RQJHMYQMSA-N -1 0 289.317 -1.117 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N(CCO)CCO)C1 ZINC000712885208 977616054 /nfs/dbraw/zinc/61/60/54/977616054.db2.gz BRQXRDUUYWEZHG-BDAKNGLRSA-N -1 0 281.330 -1.144 10 0 CAAERM O=C([O-])[C@@H]1CC(F)(F)CN1C(=O)CN1C(=O)CNC1=O ZINC000713564180 977648527 /nfs/dbraw/zinc/64/85/27/977648527.db2.gz ILTIWTAKIQTUHQ-YFKPBYRVSA-N -1 0 291.210 -1.141 10 0 CAAERM COc1nscc1S(=O)(=O)N[C@@H](CO)C(=O)[O-] ZINC000714365699 977669684 /nfs/dbraw/zinc/66/96/84/977669684.db2.gz QHMIJWUTUMCMNQ-BYPYZUCNSA-N -1 0 282.299 -1.125 10 0 CAAERM COC(=O)C1(O)CN(c2nccnc2C(=O)[O-])C1 ZINC000714480283 977674522 /nfs/dbraw/zinc/67/45/22/977674522.db2.gz CETNOGWLDXDIGZ-UHFFFAOYSA-N -1 0 253.214 -1.101 10 0 CAAERM COC(=O)C1(O)CN(c2cc(C(=O)[O-])ncn2)C1 ZINC000714484053 977675369 /nfs/dbraw/zinc/67/53/69/977675369.db2.gz ZQIDJVBLHOEMIG-UHFFFAOYSA-N -1 0 253.214 -1.101 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)[C@H]1CCC(=O)N1 ZINC000715103461 977690897 /nfs/dbraw/zinc/69/08/97/977690897.db2.gz KXTYYYJIPJJQKK-ZXFLCMHBSA-N -1 0 256.258 -1.129 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC000715103438 977691108 /nfs/dbraw/zinc/69/11/08/977691108.db2.gz KXTYYYJIPJJQKK-BKPPORCPSA-N -1 0 256.258 -1.129 10 0 CAAERM Cn1nc(C(=O)NC[C@H]2CCO[C@H]2C(=O)[O-])ccc1=O ZINC000715129981 977694002 /nfs/dbraw/zinc/69/40/02/977694002.db2.gz VNOFYWOSWDONEG-GMSGAONNSA-N -1 0 281.268 -1.000 10 0 CAAERM Cn1cc(C(=O)NC[C@H]2CCO[C@H]2C(=O)[O-])n(C)c1=O ZINC000715155665 977696753 /nfs/dbraw/zinc/69/67/53/977696753.db2.gz VRGOXZAHKJPCBG-VXNVDRBHSA-N -1 0 283.284 -1.057 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H]1CNC(=O)N1C[C@H](O)[C@@H](CO)C1 ZINC000715297938 977730490 /nfs/dbraw/zinc/73/04/90/977730490.db2.gz SJFANFILWHWUJV-BGZDPUMWSA-N -1 0 258.274 -1.298 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H]1CNC(=O)N1C[C@H](O)[C@H](CO)C1 ZINC000715297944 977730614 /nfs/dbraw/zinc/73/06/14/977730614.db2.gz SJFANFILWHWUJV-XAVMHZPKSA-N -1 0 258.274 -1.298 10 0 CAAERM NC(=O)C1(O)CCN(C(=O)NC[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000715298658 977731636 /nfs/dbraw/zinc/73/16/36/977731636.db2.gz UMEADUWZOAZCLD-HTQZYQBOSA-N -1 0 285.300 -1.271 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715336567 977745320 /nfs/dbraw/zinc/74/53/20/977745320.db2.gz XEWGEZYJZSZUBO-RNFRBKRXSA-N -1 0 279.318 -1.363 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N[C@H]1CCNC1=O ZINC000715504412 977760628 /nfs/dbraw/zinc/76/06/28/977760628.db2.gz DWUSXZANQSRVOT-GJMOJQLCSA-N -1 0 271.273 -1.336 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@@H](O)[C@H](CO)C1 ZINC000715514577 977762707 /nfs/dbraw/zinc/76/27/07/977762707.db2.gz SJIDNHLEURTQMZ-UTINFBMNSA-N -1 0 288.300 -1.529 10 0 CAAERM NC(=O)CCNC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715532130 977765918 /nfs/dbraw/zinc/76/59/18/977765918.db2.gz LZRVCFRNCCCAJC-HTRCEHHLSA-N -1 0 259.262 -1.349 10 0 CAAERM CN1CCN(C(=O)NC[C@H]2CCO[C@H]2C(=O)[O-])CC1=O ZINC000715544862 977767822 /nfs/dbraw/zinc/76/78/22/977767822.db2.gz YEEGBJKBKHYZHK-PSASIEDQSA-N -1 0 285.300 -1.040 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1CCOC[C@H]1CO ZINC000715564511 977771233 /nfs/dbraw/zinc/77/12/33/977771233.db2.gz HTWQLVOAZDZUDT-OPRDCNLKSA-N -1 0 288.300 -1.121 10 0 CAAERM C[C@H](NC(N)=O)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715871096 977796006 /nfs/dbraw/zinc/79/60/06/977796006.db2.gz ISVOTNHXAHYUKX-YVZVNANGSA-N -1 0 285.300 -1.007 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NC/C=C\CO ZINC000717443120 977900508 /nfs/dbraw/zinc/90/05/08/977900508.db2.gz UBVPDYNDOYIDRN-IHWYPQMZSA-N -1 0 252.292 -1.224 10 0 CAAERM COc1cc(S(=O)(=O)N[C@@H](CO)C(=O)[O-])sn1 ZINC000717752165 977913754 /nfs/dbraw/zinc/91/37/54/977913754.db2.gz RFRCHEKOLDIYEK-BYPYZUCNSA-N -1 0 282.299 -1.125 10 0 CAAERM O=C([O-])c1cn(CC(=O)N[C@]23C[C@H]2COC3)nn1 ZINC000718011292 977928266 /nfs/dbraw/zinc/92/82/66/977928266.db2.gz YWXDSJBWJSMQBI-WKEGUHRASA-N -1 0 252.230 -1.119 10 0 CAAERM NC(=O)CC1CC(NC(=O)Cn2cc(C(=O)[O-])nn2)C1 ZINC000718419585 977967213 /nfs/dbraw/zinc/96/72/13/977967213.db2.gz BQIUEZGCKDUSJF-UHFFFAOYSA-N -1 0 281.272 -1.254 10 0 CAAERM Cc1nnc(CNC(=O)N2CC(O)(C(=O)[O-])C2)o1 ZINC000718828771 977980212 /nfs/dbraw/zinc/98/02/12/977980212.db2.gz WSJKCNWMCWQJJU-UHFFFAOYSA-N -1 0 256.218 -1.281 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)NCCOCC(=O)[O-] ZINC000719731718 978013961 /nfs/dbraw/zinc/01/39/61/978013961.db2.gz KXMAWMSVZLEEIT-UHFFFAOYSA-N -1 0 283.306 -1.983 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000719722336 978014056 /nfs/dbraw/zinc/01/40/56/978014056.db2.gz JTRLUBZULAYNRL-UHFFFAOYSA-N -1 0 291.289 -2.277 10 0 CAAERM CN(CCS(N)(=O)=O)S(=O)(=O)CCCC(=O)[O-] ZINC000719701084 978014194 /nfs/dbraw/zinc/01/41/94/978014194.db2.gz CDIUKOTZTODLGA-UHFFFAOYSA-N -1 0 288.347 -1.599 10 0 CAAERM CNC(=O)CN(C/C=C(/C)C(=O)[O-])CC(=O)NC ZINC000720593584 978039793 /nfs/dbraw/zinc/03/97/93/978039793.db2.gz DQUHNPMARGWMKM-YWEYNIOJSA-N -1 0 257.290 -1.189 10 0 CAAERM NS(=O)(=O)CCNC(=O)c1csc(C(=O)[O-])n1 ZINC000721415525 978104351 /nfs/dbraw/zinc/10/43/51/978104351.db2.gz QTOQVZHFISWPLJ-UHFFFAOYSA-N -1 0 279.299 -1.140 10 0 CAAERM CN1C[C@H](NC(=O)c2csc(C(=O)[O-])n2)C(=O)N1 ZINC000721480719 978112180 /nfs/dbraw/zinc/11/21/80/978112180.db2.gz WBQMTWZVANMYPS-BYPYZUCNSA-N -1 0 270.270 -1.084 10 0 CAAERM CN1C[C@@H](NC(=O)c2csc(C(=O)[O-])n2)C(=O)N1 ZINC000721480720 978112296 /nfs/dbraw/zinc/11/22/96/978112296.db2.gz WBQMTWZVANMYPS-SCSAIBSYSA-N -1 0 270.270 -1.084 10 0 CAAERM NC(=O)CCNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723245645 978178836 /nfs/dbraw/zinc/17/88/36/978178836.db2.gz ZMWNCUZTQAXPAP-OLQVQODUSA-N -1 0 250.276 -1.356 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)NC[C@@]2(O)CCOC2)C1 ZINC000723265290 978189225 /nfs/dbraw/zinc/18/92/25/978189225.db2.gz QCYSEMXVBUXMBM-XKSSXDPKSA-N -1 0 279.314 -1.080 10 0 CAAERM CNC(=O)CCNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723270429 978191397 /nfs/dbraw/zinc/19/13/97/978191397.db2.gz CJWWTYKBMBGYJH-KNVOCYPGSA-N -1 0 264.303 -1.095 10 0 CAAERM CNC(=O)[C@@H](C)NS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723270916 978191706 /nfs/dbraw/zinc/19/17/06/978191706.db2.gz GSKCHBYKPZIYOO-QYNIQEEDSA-N -1 0 264.303 -1.097 10 0 CAAERM CN1C(=O)N=NC1CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723275149 978193726 /nfs/dbraw/zinc/19/37/26/978193726.db2.gz RVNAVUIQMBEABO-OLQVQODUSA-N -1 0 290.301 -1.197 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CCN(CCO)CC2)C1 ZINC000723283241 978196813 /nfs/dbraw/zinc/19/68/13/978196813.db2.gz WAGLJIWORNXTEN-AOOOYVTPSA-N -1 0 292.357 -1.211 10 0 CAAERM CN1C[C@H](NS(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1=O ZINC000723285027 978198019 /nfs/dbraw/zinc/19/80/19/978198019.db2.gz XEQFBSSCUFKOIL-PRJMDXOYSA-N -1 0 276.314 -1.000 10 0 CAAERM CN1CC[C@@H](NS(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1=O ZINC000723283804 978198332 /nfs/dbraw/zinc/19/83/32/978198332.db2.gz MFDULNIILBMJBJ-GJMOJQLCSA-N -1 0 276.314 -1.000 10 0 CAAERM Cn1nnc(CNS(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)n1 ZINC000723286660 978199051 /nfs/dbraw/zinc/19/90/51/978199051.db2.gz KPHCVFXCDVOCML-OLQVQODUSA-N -1 0 275.290 -1.507 10 0 CAAERM COC[C@H](CO)NS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723289381 978200576 /nfs/dbraw/zinc/20/05/76/978200576.db2.gz WQDBUQCGNIVLKI-BIIVOSGPSA-N -1 0 267.303 -1.224 10 0 CAAERM Cn1nc(C(=O)[O-])cc1NC(=O)CN1C(=O)CNC1=O ZINC000724758529 978239784 /nfs/dbraw/zinc/23/97/84/978239784.db2.gz QMJFKUTWDJRTJI-UHFFFAOYSA-N -1 0 281.228 -1.391 10 0 CAAERM CO[C@@H]1CCOC[C@H]1NC(=O)Cn1cc(C(=O)[O-])nn1 ZINC000724882678 978246656 /nfs/dbraw/zinc/24/66/56/978246656.db2.gz MYTRLAYAPCJAMX-RKDXNWHRSA-N -1 0 284.272 -1.104 10 0 CAAERM CO[C@@H]1CCOC[C@H]1NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000724870050 978246892 /nfs/dbraw/zinc/24/68/92/978246892.db2.gz PGZSPGSZOQJLKH-HTQZYQBOSA-N -1 0 274.273 -1.369 10 0 CAAERM Cn1ncc(C(=O)N2C[C@@H](O)C[C@H](C(=O)[O-])C2)c1N ZINC000725145496 978253937 /nfs/dbraw/zinc/25/39/37/978253937.db2.gz DVOSTWXSMPGZRW-BQBZGAKWSA-N -1 0 268.273 -1.090 10 0 CAAERM Cn1ncc(C(=O)NCCn2cc(C(=O)[O-])nn2)c1N ZINC000725179975 978255710 /nfs/dbraw/zinc/25/57/10/978255710.db2.gz OWHYQOJKJBUJSA-UHFFFAOYSA-N -1 0 279.260 -1.278 10 0 CAAERM Cn1nc(C(=O)N2CCO[C@H](C(=O)[O-])C2)cc1N ZINC000725185993 978255977 /nfs/dbraw/zinc/25/59/77/978255977.db2.gz BKFVSRXMXZPQJK-ZETCQYMHSA-N -1 0 254.246 -1.072 10 0 CAAERM Cn1nc(NC(=O)N2C[C@@H](O)[C@@H](O)C2)cc1C(=O)[O-] ZINC000725218466 978261040 /nfs/dbraw/zinc/26/10/40/978261040.db2.gz CKCUZPIXKFILTP-KNVOCYPGSA-N -1 0 270.245 -1.312 10 0 CAAERM CNC(=O)CNC(=O)Nc1c(C(=O)[O-])cnn1C ZINC000725228323 978277374 /nfs/dbraw/zinc/27/73/74/978277374.db2.gz MDSKDSOTWKGRHB-UHFFFAOYSA-N -1 0 255.234 -1.014 10 0 CAAERM Cn1ncc(C(=O)[O-])c1NC(=O)N1C[C@@H](O)[C@H](CO)C1 ZINC000725230576 978281286 /nfs/dbraw/zinc/28/12/86/978281286.db2.gz DJXVBCIAMHTWBC-POYBYMJQSA-N -1 0 284.272 -1.065 10 0 CAAERM Cn1ncc(C(=O)[O-])c1NC(=O)N1C[C@H](CO)[C@H](O)C1 ZINC000725230574 978281476 /nfs/dbraw/zinc/28/14/76/978281476.db2.gz DJXVBCIAMHTWBC-HTRCEHHLSA-N -1 0 284.272 -1.065 10 0 CAAERM O=S(=O)([O-])O[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095591647 185014666 /nfs/dbraw/zinc/01/46/66/185014666.db2.gz VAJSTDNTPYUYRB-VFUOTHLCSA-N -1 0 259.236 -3.821 10 0 CAAERM CC(=O)N[C@H](CSC[C@@H](O)[C@H](O)CO)C(=O)[O-] ZINC000096030176 185067074 /nfs/dbraw/zinc/06/70/74/185067074.db2.gz QGRUOXFPDCTBCA-BWZBUEFSSA-N -1 0 267.303 -1.977 10 0 CAAERM CC(=O)N[C@H](CSC[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000096030175 185067486 /nfs/dbraw/zinc/06/74/86/185067486.db2.gz QGRUOXFPDCTBCA-PRJMDXOYSA-N -1 0 267.303 -1.977 10 0 CAAERM CN1CCO[C@@H](CNC(=O)Cn2[n-]c(=O)ccc2=O)C1 ZINC000194621678 529783101 /nfs/dbraw/zinc/78/31/01/529783101.db2.gz XUPDMQUZFYGJFD-VIFPVBQESA-N -1 0 282.300 -2.017 10 0 CAAERM CN1C[C@H](NC(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)CC1=O ZINC000262306589 529828930 /nfs/dbraw/zinc/82/89/30/529828930.db2.gz OTXSKFQCNSEUKV-GJMOJQLCSA-N -1 0 256.258 -1.035 10 0 CAAERM O=c1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[n-]cc1-2 ZINC000100053662 185703539 /nfs/dbraw/zinc/70/35/39/185703539.db2.gz UKNHQPDCWMADJW-DAGMQNCNSA-N -1 0 268.229 -2.317 10 0 CAAERM C[C@@H](CN(C(N)=O)C(=O)[O-])N1CC(=O)NC(=O)C1 ZINC000090661090 180019608 /nfs/dbraw/zinc/01/96/08/180019608.db2.gz AYXVVBVFKWLKBF-YFKPBYRVSA-N -1 0 258.234 -1.608 10 0 CAAERM O=C([O-])C(=O)N1CCN([C@@H]2CCCCNC2=O)CC1 ZINC000364042522 304025272 /nfs/dbraw/zinc/02/52/72/304025272.db2.gz FIJWIGCPNXHXDV-SECBINFHSA-N -1 0 269.301 -1.116 10 0 CAAERM O=C([O-])C1(NS(=O)(=O)[C@H]2CCOC2)COC1 ZINC000372260199 304033537 /nfs/dbraw/zinc/03/35/37/304033537.db2.gz GYLFXSPQLHFJHE-LURJTMIESA-N -1 0 251.260 -1.452 10 0 CAAERM O=C([O-])C1(NS(=O)(=O)[C@@H]2CCOC2)COC1 ZINC000372260200 304033569 /nfs/dbraw/zinc/03/35/69/304033569.db2.gz GYLFXSPQLHFJHE-ZCFIWIBFSA-N -1 0 251.260 -1.452 10 0 CAAERM O=C([O-])C[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468834 304082192 /nfs/dbraw/zinc/08/21/92/304082192.db2.gz AVXGJTCSQRUADR-WDSKDSINSA-N -1 0 251.260 -1.309 10 0 CAAERM O=C([O-])[C@@H]1CNCCN1S(=O)(=O)c1ncccn1 ZINC000095073809 304133845 /nfs/dbraw/zinc/13/38/45/304133845.db2.gz CJOPMABCGQJKDQ-ZETCQYMHSA-N -1 0 272.286 -1.476 10 0 CAAERM C[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-] ZINC000001576484 372755455 /nfs/dbraw/zinc/75/54/55/372755455.db2.gz RUFHOVYUYSNDNY-DSYKOEDSSA-N -1 0 289.288 -1.728 10 0 CAAERM Nc1ccccc1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O ZINC000001570227 372755484 /nfs/dbraw/zinc/75/54/84/372755484.db2.gz ZVFVTBSWJWONEI-VEOFNUSFSA-N -1 0 285.252 -1.460 10 0 CAAERM [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002391078 372762136 /nfs/dbraw/zinc/76/21/36/372762136.db2.gz VHOLZZKNEBBHTH-YUMQZZPRSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM O=C([O-])C=Cc1cn([C@@H]2OC[C@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000015022508 372792306 /nfs/dbraw/zinc/79/23/06/372792306.db2.gz OKZXFIFRXLDNKI-FPTNJOPHSA-N -1 0 298.251 -1.867 10 0 CAAERM O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)N1 ZINC000003589528 372766600 /nfs/dbraw/zinc/76/66/00/372766600.db2.gz AGZXTDUDXXPCMJ-NEVCITSRSA-N -1 0 253.276 -2.823 10 0 CAAERM O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004096186 372768874 /nfs/dbraw/zinc/76/88/74/372768874.db2.gz NBSCHQHZLSJFNQ-URLGYRAOSA-N -1 0 260.135 -3.104 10 0 in-vitro CAAERM O=C([O-])C=Cc1cn([C@H]2OC[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000004277214 372769537 /nfs/dbraw/zinc/76/95/37/372769537.db2.gz OKZXFIFRXLDNKI-UCRWCEMOSA-N -1 0 298.251 -1.867 10 0 CAAERM C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000006183019 372776508 /nfs/dbraw/zinc/77/65/08/372776508.db2.gz GUBDMLZXXIDYSG-KVHXAGQOSA-N -1 0 267.303 -2.434 10 0 CAAERM O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1 ZINC000032107333 372810300 /nfs/dbraw/zinc/81/03/00/372810300.db2.gz AGZXTDUDXXPCMJ-TYDWOXHJSA-N -1 0 253.276 -2.823 10 0 CAAERM O=C([O-])Cn1cnc(S(=O)(=O)N2CCOCC2)c1 ZINC000032917540 372810848 /nfs/dbraw/zinc/81/08/48/372810848.db2.gz YXPIVXOEXPPGRY-UHFFFAOYSA-N -1 0 275.286 -1.011 10 0 CAAERM O=C([O-])C=Cc1cn([C@H]2OC[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000036532921 372816013 /nfs/dbraw/zinc/81/60/13/372816013.db2.gz OKZXFIFRXLDNKI-ABDGWRBCSA-N -1 0 298.251 -1.867 10 0 CAAERM CC(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000036978328 372816607 /nfs/dbraw/zinc/81/66/07/372816607.db2.gz BALLJDWBMKIZEF-IYSWYEEDSA-N -1 0 259.262 -1.654 10 0 CAAERM C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039830353 372836919 /nfs/dbraw/zinc/83/69/19/372836919.db2.gz NJIKKGUVGUBICV-ZLUOBGJFSA-N -1 0 291.260 -3.145 10 0 CAAERM O=C([O-])C=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000043771763 372877860 /nfs/dbraw/zinc/87/78/60/372877860.db2.gz YWQZUENVQOQEHJ-LROXBPPPSA-N -1 0 298.251 -1.725 10 0 CAAERM O=C([N-][C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(F)(F)F ZINC000065739838 372860098 /nfs/dbraw/zinc/86/00/98/372860098.db2.gz ZXNYUXIMAXVSFN-YDMGZANHSA-N -1 0 275.179 -2.535 10 0 in-vitro CAAERM Cc1nccnc1S(=O)(=O)N1CCNC[C@@H]1C(=O)[O-] ZINC000095068765 372889841 /nfs/dbraw/zinc/88/98/41/372889841.db2.gz WQCZENKMUHKOGR-MRVPVSSYSA-N -1 0 286.313 -1.168 10 0 CAAERM Cc1ccnc(S(=O)(=O)N2CCNC[C@@H]2C(=O)[O-])n1 ZINC000095069258 372890698 /nfs/dbraw/zinc/89/06/98/372890698.db2.gz UQZJGEGNDIWUSO-MRVPVSSYSA-N -1 0 286.313 -1.168 10 0 CAAERM Nc1ncn(C[C@@H](CO)OC[P@@](=O)([O-])O)c(=O)n1 ZINC000028604262 372895554 /nfs/dbraw/zinc/89/55/54/372895554.db2.gz JEYKGEGRFZIHCQ-YFKPBYRVSA-N -1 0 280.177 -2.267 10 0 CAAERM O=S(=O)([O-])C[C@@H](O)CN(CO)C(CO)CO ZINC000087491353 372881075 /nfs/dbraw/zinc/88/10/75/372881075.db2.gz VTQNJICAQCLYFD-ZETCQYMHSA-N -1 0 259.280 -3.160 10 0 CAAERM O=S(=O)([O-])O[C@@H]1[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]1O ZINC000396030134 372909574 /nfs/dbraw/zinc/90/95/74/372909574.db2.gz HHRMGTRTCHNCRO-RUTHBDMASA-N -1 0 260.220 -3.394 10 0 CAAERM C[C@]1(C(=O)[N-]S(=O)(=O)C2COC2)CCC(=O)NC1 ZINC000408480681 372945143 /nfs/dbraw/zinc/94/51/43/372945143.db2.gz WXTQLBYQLUODLU-JTQLQIEISA-N -1 0 276.314 -1.253 10 0 CAAERM CCN(C)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000309709172 284361659 /nfs/dbraw/zinc/36/16/59/284361659.db2.gz WMQAILCQLISLFB-BQBZGAKWSA-N -1 0 252.292 -1.297 10 0 CAAERM O=C([O-])[C@H]1Cn2cnnc2CN1S(=O)(=O)NC1CC1 ZINC000643972581 372993215 /nfs/dbraw/zinc/99/32/15/372993215.db2.gz VAIBAOMZLDMWPC-SSDOTTSWSA-N -1 0 287.301 -1.456 10 0 CAAERM CC(C)NS(=O)(=O)N1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000643972252 372993439 /nfs/dbraw/zinc/99/34/39/372993439.db2.gz MOQXZNXCNJZLCZ-ZETCQYMHSA-N -1 0 289.317 -1.210 10 0 CAAERM C[C@]1(NC(=O)NCC(=O)[O-])CCS(=O)(=O)C1 ZINC000005677061 373021487 /nfs/dbraw/zinc/02/14/87/373021487.db2.gz YTZOYHIWFQAWRX-QMMMGPOBSA-N -1 0 250.276 -1.053 10 0 CAAERM O=S1(=O)C[C@@H](O)[C@H](N(CCO)C(=S)[S-])C1 ZINC000012173708 373052003 /nfs/dbraw/zinc/05/20/03/373052003.db2.gz VDIYBISQUWMHFW-PHDIDXHHSA-N -1 0 271.385 -1.347 10 0 CAAERM O=S1(=O)C[C@H](O)[C@@H](N(CCO)C(=S)[S-])C1 ZINC000012173707 373052452 /nfs/dbraw/zinc/05/24/52/373052452.db2.gz VDIYBISQUWMHFW-WDSKDSINSA-N -1 0 271.385 -1.347 10 0 CAAERM COC[C@@]1(C(=O)[O-])CCCN1CC(=O)NC(N)=O ZINC000591655207 373056622 /nfs/dbraw/zinc/05/66/22/373056622.db2.gz OZEYVPRSLANKNI-SNVBAGLBSA-N -1 0 259.262 -1.253 10 0 CAAERM NC(=O)C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000036976685 373098429 /nfs/dbraw/zinc/09/84/29/373098429.db2.gz VURLUGDHMFZKLU-PHDIDXHHSA-N -1 0 278.286 -2.134 10 0 CAAERM Nc1ncn(C[C@@H](O)[C@H](O)C(=O)[O-])c2ncnc1-2 ZINC000206126961 373136469 /nfs/dbraw/zinc/13/64/69/373136469.db2.gz YAPXQRIIFSWOAE-XINAWCOVSA-N -1 0 253.218 -1.834 10 0 CAAERM Cn1cnc2c1c(=O)n(CCc1nnn[n-]1)c(=O)n2C ZINC000048546485 373140678 /nfs/dbraw/zinc/14/06/78/373140678.db2.gz HXSHZHUQVTZXKW-UHFFFAOYSA-N -1 0 276.260 -1.811 10 0 CAAERM O=C([N-][C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F ZINC000012342530 373222626 /nfs/dbraw/zinc/22/26/26/373222626.db2.gz ZXNYUXIMAXVSFN-RDQKPOQOSA-N -1 0 275.179 -2.535 10 0 CAAERM O=C([O-])[C@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059066336 373176613 /nfs/dbraw/zinc/17/66/13/373176613.db2.gz DDXCFDOPXBPUJC-LVARCHJNSA-N -1 0 268.218 -3.752 10 0 in-vitro CAAERM O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059066339 373176806 /nfs/dbraw/zinc/17/68/06/373176806.db2.gz DDXCFDOPXBPUJC-CECBSOHTSA-N -1 0 268.218 -3.752 10 0 in-vitro CAAERM O=C[C@H](NC(=O)CCC(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO ZINC000199749705 373187774 /nfs/dbraw/zinc/18/77/74/373187774.db2.gz PDRWUONBADESJH-NAXOPYRSSA-N -1 0 279.245 -3.390 10 0 CAAERM CO[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)[O-] ZINC000616583521 373189134 /nfs/dbraw/zinc/18/91/34/373189134.db2.gz TWWDUDTVZFUHLI-LFRCOYDSSA-N -1 0 250.203 -1.904 10 0 CAAERM CO[C@@H]1[C@H](C(=O)[O-])O[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000616583515 373189752 /nfs/dbraw/zinc/18/97/52/373189752.db2.gz TWWDUDTVZFUHLI-GDOKVURESA-N -1 0 250.203 -1.904 10 0 CAAERM O=S(=O)([O-])N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000616583397 373190422 /nfs/dbraw/zinc/19/04/22/373190422.db2.gz PRDZVHCOEWJPOB-RDQKPOQOSA-N -1 0 259.236 -3.821 10 0 CAAERM CN(C)S(=O)(=O)CCNC(=O)N(C)CC(=O)[O-] ZINC000231022114 373261960 /nfs/dbraw/zinc/26/19/60/373261960.db2.gz NQTPUCQXJKVYAU-UHFFFAOYSA-N -1 0 267.307 -1.396 10 0 CAAERM O=C([O-])[C@@H]1CS[C@H](C[C@H](O)[C@H](O)[C@@H](O)CO)N1 ZINC000247724335 373301303 /nfs/dbraw/zinc/30/13/03/373301303.db2.gz BRLZEMWHZAFPKC-ZXVYDBTHSA-N -1 0 267.303 -2.433 10 0 CAAERM O=C([O-])[C@@H]1CS[C@H](C[C@H](O)[C@@H](O)[C@H](O)CO)N1 ZINC000247724334 373302303 /nfs/dbraw/zinc/30/23/03/373302303.db2.gz BRLZEMWHZAFPKC-TVNFTVLESA-N -1 0 267.303 -2.433 10 0 CAAERM [NH3+][C@@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@H]1O ZINC000012503060 373354715 /nfs/dbraw/zinc/35/47/15/373354715.db2.gz YMJBYRVFGYXULK-QBFJYBIGSA-N -1 0 259.151 -3.138 10 0 CAAERM O=C([O-])CCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000165268809 373495633 /nfs/dbraw/zinc/49/56/33/373495633.db2.gz PVJIKYBTTARCDP-ROVBVLQOSA-N -1 0 280.273 -1.942 10 0 CAAERM CN1C(=S)[N-]S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000004226980 373521509 /nfs/dbraw/zinc/52/15/09/373521509.db2.gz DLJSMXPNCRNUKQ-RFZPGFLSSA-N -1 0 270.357 -1.698 10 0 CAAERM CN1C(=S)[N-]S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000004226979 373522129 /nfs/dbraw/zinc/52/21/29/373522129.db2.gz DLJSMXPNCRNUKQ-WHFBIAKZSA-N -1 0 270.357 -1.698 10 0 CAAERM CN1C(=O)[N-]S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000004226993 373522473 /nfs/dbraw/zinc/52/24/73/373522473.db2.gz FPNQBALSGNAZLE-CRCLSJGQSA-N -1 0 254.289 -1.863 10 0 CAAERM O=S(=O)([O-])N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000221554276 373638039 /nfs/dbraw/zinc/63/80/39/373638039.db2.gz PRDZVHCOEWJPOB-MDMQIMBFSA-N -1 0 259.236 -3.821 10 0 CAAERM O=C([O-])[C@@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000002522537 373598034 /nfs/dbraw/zinc/59/80/34/373598034.db2.gz WVHAUDNUGBNUDZ-GPTQDWHKSA-N -1 0 270.237 -1.042 10 0 CAAERM C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000039796854 373655881 /nfs/dbraw/zinc/65/58/81/373655881.db2.gz AAQGRPOPTAUUBM-ZLUOBGJFSA-N -1 0 274.277 -2.717 10 0 CAAERM O=C([O-])CCCCC[N@H+]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000006562443 373712051 /nfs/dbraw/zinc/71/20/51/373712051.db2.gz KTNVTDIFZTZBJY-SPFNVWMYSA-N -1 0 277.317 -1.609 10 0 CAAERM [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-] ZINC000035924159 373714597 /nfs/dbraw/zinc/71/45/97/373714597.db2.gz YMJBYRVFGYXULK-AIECOIEWSA-N -1 0 259.151 -3.138 10 0 in-vitro CAAERM Cn1c(=O)c2nc(CC(=O)[O-])c(=O)[nH]c2n(C)c1=O ZINC000584658759 373660573 /nfs/dbraw/zinc/66/05/73/373660573.db2.gz OBOJXELGZIWNPD-UHFFFAOYSA-N -1 0 266.213 -2.052 10 0 CAAERM Nc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000006815731 373756030 /nfs/dbraw/zinc/75/60/30/373756030.db2.gz ZARKEMJKQOXOSQ-VEOFNUSFSA-N -1 0 285.252 -1.460 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000169722767 373763275 /nfs/dbraw/zinc/76/32/75/373763275.db2.gz PVJIKYBTTARCDP-RPQMDJCFSA-N -1 0 280.273 -1.942 10 0 CAAERM O=C([O-])[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000065742705 373798246 /nfs/dbraw/zinc/79/82/46/373798246.db2.gz WDZMFMTVJVHSKA-FNBUAPEOSA-N -1 0 277.273 -2.663 10 0 CAAERM O=c1cc([O-])n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000102219759 374016914 /nfs/dbraw/zinc/01/69/14/374016914.db2.gz IIBRCFNAIIZNOC-YXZULKJRSA-N -1 0 260.202 -3.146 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)CC(=O)[O-] ZINC000621836928 374078588 /nfs/dbraw/zinc/07/85/88/374078588.db2.gz UYBDIMDHIAEYHQ-RQJHMYQMSA-N -1 0 280.302 -1.476 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N(C)CC(=O)[O-] ZINC000621836926 374079134 /nfs/dbraw/zinc/07/91/34/374079134.db2.gz UYBDIMDHIAEYHQ-NKWVEPMBSA-N -1 0 280.302 -1.476 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)CC(=O)[O-] ZINC000621836927 374079246 /nfs/dbraw/zinc/07/92/46/374079246.db2.gz UYBDIMDHIAEYHQ-RNFRBKRXSA-N -1 0 280.302 -1.476 10 0 CAAERM Cn1ccnc1S[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O ZINC000022062135 374024914 /nfs/dbraw/zinc/02/49/14/374024914.db2.gz KENJCTIXBHPRDX-QULHBXTKSA-N -1 0 290.297 -1.596 10 0 CAAERM NC(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)[O-] ZINC000039801669 374027342 /nfs/dbraw/zinc/02/73/42/374027342.db2.gz HPBNLFLSSQDFQW-WHFBIAKZSA-N -1 0 276.249 -4.133 10 0 CAAERM Cn1cnc2c1c(=O)n(Cc1nnn[n-]1)c(=O)n2C ZINC000048546479 374028659 /nfs/dbraw/zinc/02/86/59/374028659.db2.gz GYNDNVMTUNMZFH-UHFFFAOYSA-N -1 0 262.233 -2.005 10 0 CAAERM C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000013520692 374042171 /nfs/dbraw/zinc/04/21/71/374042171.db2.gz DKJPOZOEBONHFS-ZLUOBGJFSA-N -1 0 275.261 -2.118 10 0 in-vitro CAAERM O=c1[n-]c(=S)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000115129531 374044282 /nfs/dbraw/zinc/04/42/82/374044282.db2.gz WYQCVEGKYDIJJY-UAKXSSHOSA-N -1 0 278.261 -1.344 10 0 CAAERM [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])[O-] ZINC000077293101 374074087 /nfs/dbraw/zinc/07/40/87/374074087.db2.gz YMJBYRVFGYXULK-YDMGZANHSA-N -1 0 259.151 -3.138 10 0 in-vitro CAAERM O=C([O-])CNC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000003865789 374142927 /nfs/dbraw/zinc/14/29/27/374142927.db2.gz MKAXNAZSNKFGAM-RXMQYKEDSA-N -1 0 252.317 -1.278 10 0 CAAERM O=S1(=O)C[C@H]2NC(=S)[N-]S(=O)(=O)[C@H]2C1 ZINC000004226925 374147404 /nfs/dbraw/zinc/14/74/04/374147404.db2.gz MOYTUNLCXABLSG-DMTCNVIQSA-N -1 0 256.330 -2.041 10 0 CAAERM Cn1c2nc(N)c(C(=O)[O-])cc2c(=O)n(C)c1=O ZINC000039403353 374172164 /nfs/dbraw/zinc/17/21/64/374172164.db2.gz MOLLZMXOJFQWLZ-UHFFFAOYSA-N -1 0 250.214 -1.087 10 0 CAAERM CCOC(=O)CCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000042538027 374198136 /nfs/dbraw/zinc/19/81/36/374198136.db2.gz CUTPTQVMYLRVBU-HTRCEHHLSA-N -1 0 283.302 -1.307 10 0 CAAERM CC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)[O-] ZINC000253614739 189995783 /nfs/dbraw/zinc/99/57/83/189995783.db2.gz ARPJJMSZXXSGRQ-QMGXLNLGSA-N -1 0 295.288 -3.352 10 0 CAAERM C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000230117280 296261654 /nfs/dbraw/zinc/26/16/54/296261654.db2.gz DOTRRVSDFPIURX-GJMOJQLCSA-N -1 0 256.258 -1.035 10 0 CAAERM C[C@@H](CCC(=O)[O-])NC(=O)Cn1ccc(=O)n(C)c1=O ZINC000070310387 252077397 /nfs/dbraw/zinc/07/73/97/252077397.db2.gz XTNBMGVWXNFUHG-QMMMGPOBSA-N -1 0 283.284 -1.084 10 0 CAAERM O=C([O-])[C@H](NC(=O)Cn1cnnn1)[C@@H]1CCCOC1 ZINC000262833994 252080044 /nfs/dbraw/zinc/08/00/44/252080044.db2.gz RHKKPUZCJXTPQA-VXNVDRBHSA-N -1 0 269.261 -1.331 10 0 CAAERM COCCCS(=O)(=O)NC1(C(=O)[O-])COC1 ZINC000309313089 252086268 /nfs/dbraw/zinc/08/62/68/252086268.db2.gz CJAONPFFJIRRSA-UHFFFAOYSA-N -1 0 253.276 -1.204 10 0 CAAERM Cc1c(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cnn1C ZINC000291932374 252086801 /nfs/dbraw/zinc/08/68/01/252086801.db2.gz WROJGILRVNUBHL-POYBYMJQSA-N -1 0 277.302 -1.159 10 0 CAAERM C[C@H]1COC[C@@H](C(=O)[O-])N1S(=O)(=O)N(C)C ZINC000309682882 252086922 /nfs/dbraw/zinc/08/69/22/252086922.db2.gz NPZZDVDIUXLLTH-BQBZGAKWSA-N -1 0 252.292 -1.033 10 0 CAAERM C[C@@H]1CC(=O)NCCN1C(=O)Cn1[n-]c(=O)ccc1=O ZINC000377887308 252206660 /nfs/dbraw/zinc/20/66/60/252206660.db2.gz JNJJRLFEYRNOMZ-MRVPVSSYSA-N -1 0 280.284 -1.314 10 0 CAAERM Cn1cc(S(=O)(=O)[N-]C(=O)[C@H]2COCCN2C)cn1 ZINC000408190609 252226651 /nfs/dbraw/zinc/22/66/51/252226651.db2.gz BCMVYEYMXJJUJW-SECBINFHSA-N -1 0 288.329 -1.444 10 0 CAAERM C[C@@H]1CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C2COC2)C1 ZINC000408147013 252225648 /nfs/dbraw/zinc/22/56/48/252225648.db2.gz YJBMHZZHVCIMFT-XPUUQOCRSA-N -1 0 276.314 -1.254 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@@H]1CCCO1)[C@H]1CNC(=O)C1 ZINC000408434594 252239116 /nfs/dbraw/zinc/23/91/16/252239116.db2.gz ZESASTNEJROACL-SFYZADRCSA-N -1 0 276.314 -1.253 10 0 CAAERM O=C(CC1OCCCO1)[N-]S(=O)(=O)C1COC1 ZINC000408477097 252242831 /nfs/dbraw/zinc/24/28/31/252242831.db2.gz NMHOINIPZYGKME-UHFFFAOYSA-N -1 0 265.287 -1.016 10 0 CAAERM CN1CC[C@H](C(=O)[N-]S(=O)(=O)C2COC2)CC1=O ZINC000408481609 252242322 /nfs/dbraw/zinc/24/23/22/252242322.db2.gz YSOSWGUNFYHCEC-ZETCQYMHSA-N -1 0 276.314 -1.300 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000408213167 252228373 /nfs/dbraw/zinc/22/83/73/252228373.db2.gz DRTBVNNRACNKBQ-VHSXEESVSA-N -1 0 292.357 -1.058 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1 ZINC000408218298 252228804 /nfs/dbraw/zinc/22/88/04/252228804.db2.gz QIMJPRLPQUPRAK-ZJUUUORDSA-N -1 0 292.357 -1.058 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1 ZINC000408218293 252229388 /nfs/dbraw/zinc/22/93/88/252229388.db2.gz QIMJPRLPQUPRAK-NXEZZACHSA-N -1 0 292.357 -1.058 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCOC1 ZINC000408214290 252229458 /nfs/dbraw/zinc/22/94/58/252229458.db2.gz MJJIMJIUZWBUCE-DTWKUNHWSA-N -1 0 278.330 -1.448 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@@H]1CCCOC1)[C@H]1CNC(=O)C1 ZINC000408253620 252229934 /nfs/dbraw/zinc/22/99/34/252229934.db2.gz ILZWTRIROWQJQJ-RKDXNWHRSA-N -1 0 290.341 -1.005 10 0 CAAERM CO[C@]1(C(=O)[N-]S(=O)(=O)C2COC2)CCOC1 ZINC000408477103 252242604 /nfs/dbraw/zinc/24/26/04/252242604.db2.gz NMSYYDCHBJPKEJ-SECBINFHSA-N -1 0 265.287 -1.363 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)c1cc2n(n1)CCO2 ZINC000408479931 252243086 /nfs/dbraw/zinc/24/30/86/252243086.db2.gz VAFJNRUIUQIMLZ-UHFFFAOYSA-N -1 0 273.270 -1.266 10 0 CAAERM CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCOC1 ZINC000408497443 252243178 /nfs/dbraw/zinc/24/31/78/252243178.db2.gz JHYZPSRAYXZWHY-XHNCKOQMSA-N -1 0 290.341 -1.054 10 0 CAAERM CN1CC[C@@H](C(=O)[N-]S(=O)(=O)C2COC2)CC1=O ZINC000408481607 252243305 /nfs/dbraw/zinc/24/33/05/252243305.db2.gz YSOSWGUNFYHCEC-SSDOTTSWSA-N -1 0 276.314 -1.300 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)[C@H]1CC(=O)N(C2CC2)C1 ZINC000408481851 252243353 /nfs/dbraw/zinc/24/33/53/252243353.db2.gz YXJAXXOCQGGZRX-ZETCQYMHSA-N -1 0 288.325 -1.158 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)[C@@H]1COCCO1 ZINC000408476445 252243493 /nfs/dbraw/zinc/24/34/93/252243493.db2.gz LOJNRQXJDCCZRS-ZETCQYMHSA-N -1 0 251.260 -1.753 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)[C@@H]1CCCCS1(=O)=O ZINC000408476193 252243496 /nfs/dbraw/zinc/24/34/96/252243496.db2.gz KAKSVAIXGRKCFB-QMMMGPOBSA-N -1 0 297.354 -1.202 10 0 CAAERM O=C(CN1CCOCC1=O)[N-]S(=O)(=O)C1COC1 ZINC000408476012 252243508 /nfs/dbraw/zinc/24/35/08/252243508.db2.gz IXUIWUUYLCPIHE-UHFFFAOYSA-N -1 0 278.286 -2.310 10 0 CAAERM CCN1CCO[C@@H](CN2CCN(C(=O)C(=O)[O-])CC2)C1 ZINC000368129069 285356709 /nfs/dbraw/zinc/35/67/09/285356709.db2.gz MPFNFKVUWVOYRK-LLVKDONJSA-N -1 0 285.344 -1.064 10 0 CAAERM CCN1CCO[C@H](CN2CCN(C(=O)C(=O)[O-])CC2)C1 ZINC000368129070 285362836 /nfs/dbraw/zinc/36/28/36/285362836.db2.gz MPFNFKVUWVOYRK-NSHDSACASA-N -1 0 285.344 -1.064 10 0 CAAERM C[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)O1 ZINC000408475998 300030928 /nfs/dbraw/zinc/03/09/28/300030928.db2.gz IUWLQVXFJOPYSX-WDSKDSINSA-N -1 0 250.276 -1.515 10 0 CAAERM CCOC(=O)CCS(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000049064054 285714091 /nfs/dbraw/zinc/71/40/91/285714091.db2.gz YNAQWADGQWDXIU-JGVFFNPUSA-N -1 0 295.313 -1.211 10 0 CAAERM Cc1nc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O)cn1C ZINC000050253079 545624940 /nfs/dbraw/zinc/62/49/40/545624940.db2.gz KLGAURNDDZXJCI-XNCJUZBTSA-N -1 0 277.302 -1.159 10 0 CAAERM CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)N(C)C)C1 ZINC000020257823 409383092 /nfs/dbraw/zinc/38/30/92/409383092.db2.gz DTBSDNQRUKGASM-RNFRBKRXSA-N -1 0 252.292 -1.033 10 0 CAAERM CS(=O)(=O)N1CC[C@H](NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC000400144501 409475300 /nfs/dbraw/zinc/47/53/00/409475300.db2.gz YIJZEUHJAMFVKJ-RNJXMRFFSA-N -1 0 276.314 -1.143 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N(C)CCC(=O)[O-] ZINC000659412917 409558206 /nfs/dbraw/zinc/55/82/06/409558206.db2.gz NYMVYHUCQJKRLL-JGVFFNPUSA-N -1 0 294.329 -1.086 10 0 CAAERM CN1C[C@@H](CNC(=O)N2CCO[C@H](C(=O)[O-])C2)CC1=O ZINC000659413480 409558793 /nfs/dbraw/zinc/55/87/93/409558793.db2.gz OYCSQHWIHFVSQT-BDAKNGLRSA-N -1 0 285.300 -1.040 10 0 CAAERM O=C([O-])[C@@H]1O[C@@H](Oc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000253497606 409519508 /nfs/dbraw/zinc/51/95/08/409519508.db2.gz WVHAUDNUGBNUDZ-WSOSLHDDSA-N -1 0 270.237 -1.042 10 0 CAAERM Cn1c(N)nc2c(nc(C(=O)[O-])c(=O)n2C)c1=O ZINC000584658704 409749786 /nfs/dbraw/zinc/74/97/86/409749786.db2.gz KUTNMLOXGFSAEN-UHFFFAOYSA-N -1 0 251.202 -1.692 10 0 CAAERM O=C([O-])CNC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000003865790 169917730 /nfs/dbraw/zinc/91/77/30/169917730.db2.gz MKAXNAZSNKFGAM-YFKPBYRVSA-N -1 0 252.317 -1.278 10 0 CAAERM Nc1ccccc1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004823603 170024062 /nfs/dbraw/zinc/02/40/62/170024062.db2.gz ZVFVTBSWJWONEI-KZFLBEFCSA-N -1 0 285.252 -1.460 10 0 CAAERM NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000005112924 170067106 /nfs/dbraw/zinc/06/71/06/170067106.db2.gz TUTIHHSZKFBMHM-CRCLSJGQSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000005112923 170067161 /nfs/dbraw/zinc/06/71/61/170067161.db2.gz TUTIHHSZKFBMHM-WHFBIAKZSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005192160 170075526 /nfs/dbraw/zinc/07/55/26/170075526.db2.gz JEPVUMTVFPQKQE-WQJFPXAQSA-N -1 0 283.302 -3.462 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO ZINC000005434455 170098972 /nfs/dbraw/zinc/09/89/72/170098972.db2.gz JINJZWSZQKHCIP-PKGQWCBFSA-N -1 0 291.256 -3.067 10 0 CAAERM O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000006021861 170169360 /nfs/dbraw/zinc/16/93/60/170169360.db2.gz IZHMZNLAOQHCDZ-NFTAXOAUSA-N -1 0 250.203 -3.210 10 0 CAAERM O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[S-] ZINC000006090956 170175208 /nfs/dbraw/zinc/17/52/08/170175208.db2.gz NYTIUBZWEKOZRY-HBPOCXIASA-N -1 0 260.271 -1.534 10 0 in-vitro CAAERM O=C([O-])[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000006116013 170176563 /nfs/dbraw/zinc/17/65/63/170176563.db2.gz WVHAUDNUGBNUDZ-LIJGXYGRSA-N -1 0 270.237 -1.042 10 0 in-man CAAERM CC(=O)N[C@H]1C=C(C(=O)[O-])O[C@H]([C@H](O)[C@H](O)CO)[C@@H]1O ZINC000006692582 170226397 /nfs/dbraw/zinc/22/63/97/170226397.db2.gz OROCJNDGXWMTBX-LUTUWXHWSA-N -1 0 291.256 -3.067 10 0 CAAERM CC(=O)N[C@@H]1C=C(C(=O)[O-])O[C@H]([C@H](O)[C@H](O)CO)[C@@H]1O ZINC000006692560 170226460 /nfs/dbraw/zinc/22/64/60/170226460.db2.gz OROCJNDGXWMTBX-MTKMREKPSA-N -1 0 291.256 -3.067 10 0 in-vitro CAAERM O=C(CCc1n[nH]c(=O)[n-]c1=O)N1CCOCC1 ZINC000008655626 170344447 /nfs/dbraw/zinc/34/44/47/170344447.db2.gz VZLJDADYRYXADN-UHFFFAOYSA-N -1 0 254.246 -1.750 10 0 CAAERM CCS(=O)(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019411557 170789726 /nfs/dbraw/zinc/78/97/26/170789726.db2.gz OJFDDZXQQKRBDV-ZCFIWIBFSA-N -1 0 273.332 -1.186 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)[O-] ZINC000019470477 170804329 /nfs/dbraw/zinc/80/43/29/170804329.db2.gz JQZDEYLILHBFCU-BBIVZNJYSA-N -1 0 257.202 -1.961 10 0 CAAERM CC(=O)N1CCN(S(=O)(=O)CCC(=O)[O-])CC1 ZINC000019982947 170960024 /nfs/dbraw/zinc/96/00/24/170960024.db2.gz KYGMKXXNYXBWEM-UHFFFAOYSA-N -1 0 264.303 -1.045 10 0 CAAERM Cn1cc(S(=O)(=O)NCC(N)=O)cc1C(=O)[O-] ZINC000020213411 171075645 /nfs/dbraw/zinc/07/56/45/171075645.db2.gz IPEYNXKGVMRQBK-UHFFFAOYSA-N -1 0 261.259 -1.513 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244631 171097467 /nfs/dbraw/zinc/09/74/67/171097467.db2.gz FFJQQRSFOILQSJ-UJURSFKZSA-N -1 0 269.213 -2.277 10 0 CAAERM O=C([O-])[C@@H]1CSCN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244664 171097568 /nfs/dbraw/zinc/09/75/68/171097568.db2.gz FDCNMZDJLSPBEL-YFKPBYRVSA-N -1 0 271.254 -1.337 10 0 CAAERM C[C@H](O)[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244577 171097643 /nfs/dbraw/zinc/09/76/43/171097643.db2.gz WLJLGPGWMJMMCY-UCORVYFPSA-N -1 0 257.202 -2.373 10 0 CAAERM CC(=O)N1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000020245007 171097702 /nfs/dbraw/zinc/09/77/02/171097702.db2.gz MFHWLZHHZKDJJV-UHFFFAOYSA-N -1 0 250.276 -1.435 10 0 CAAERM CSCC[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244567 171097780 /nfs/dbraw/zinc/09/77/80/171097780.db2.gz VOFNPQUMWNPKRP-ZCFIWIBFSA-N -1 0 287.297 -1.001 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244573 171097944 /nfs/dbraw/zinc/09/79/44/171097944.db2.gz WLJLGPGWMJMMCY-WVZVXSGGSA-N -1 0 257.202 -2.373 10 0 CAAERM Cc1c(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cnn1C ZINC000020250674 171103148 /nfs/dbraw/zinc/10/31/48/171103148.db2.gz XHUTWWNFQIDMQB-ZETCQYMHSA-N -1 0 254.246 -1.213 10 0 CAAERM Cc1nnsc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000020250681 171103292 /nfs/dbraw/zinc/10/32/92/171103292.db2.gz WKFJTAOSJMZKCA-BYPYZUCNSA-N -1 0 258.259 -1.095 10 0 CAAERM C[C@H](O)[C@@H](NS(=O)(=O)N1CCCC1)C(=O)[O-] ZINC000020254970 171108653 /nfs/dbraw/zinc/10/86/53/171108653.db2.gz CSCKUZRYBINLOH-NKWVEPMBSA-N -1 0 252.292 -1.249 10 0 CAAERM CCN(CC)S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000020255018 171108729 /nfs/dbraw/zinc/10/87/29/171108729.db2.gz AMSHGZIKVOBYSI-BQBZGAKWSA-N -1 0 254.308 -1.003 10 0 CAAERM C[C@@H](O)[C@@H](NS(=O)(=O)N1CCCC1)C(=O)[O-] ZINC000020254968 171108875 /nfs/dbraw/zinc/10/88/75/171108875.db2.gz CSCKUZRYBINLOH-RNFRBKRXSA-N -1 0 252.292 -1.249 10 0 CAAERM C[C@H](O)[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020254980 171108933 /nfs/dbraw/zinc/10/89/33/171108933.db2.gz VQRGOAPJTXLZGL-NKWVEPMBSA-N -1 0 268.291 -2.013 10 0 CAAERM CCN(CC)S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000020255021 171108949 /nfs/dbraw/zinc/10/89/49/171108949.db2.gz AMSHGZIKVOBYSI-NKWVEPMBSA-N -1 0 254.308 -1.003 10 0 CAAERM CN(C)S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000020257803 171112626 /nfs/dbraw/zinc/11/26/26/171112626.db2.gz CYUZGLXWIQRURT-YFKPBYRVSA-N -1 0 253.280 -1.899 10 0 CAAERM Cc1cc(CS(=O)(=O)N[C@H](CC(N)=O)C(=O)[O-])no1 ZINC000020257765 171112971 /nfs/dbraw/zinc/11/29/71/171112971.db2.gz PTPGOJVPFFTMAL-SSDOTTSWSA-N -1 0 291.285 -1.269 10 0 CAAERM O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)Cn1cncn1 ZINC000020258433 171114198 /nfs/dbraw/zinc/11/41/98/171114198.db2.gz UXDZNJMIIWVKAQ-MRVPVSSYSA-N -1 0 264.245 -1.187 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1c[nH]c(=O)cn1 ZINC000020259094 171114751 /nfs/dbraw/zinc/11/47/51/171114751.db2.gz JXJXJTLSKJSFII-CAHLUQPWSA-N -1 0 253.214 -1.570 10 0 CAAERM NC(=O)C[C@@H](NC(=O)CCn1cccn1)C(=O)[O-] ZINC000020259199 171114761 /nfs/dbraw/zinc/11/47/61/171114761.db2.gz LGRLAZUMVKVJEY-SSDOTTSWSA-N -1 0 254.246 -1.282 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)CN1CCCC1=O ZINC000020259156 171114811 /nfs/dbraw/zinc/11/48/11/171114811.db2.gz ZZVWPGIPXWTVIR-JGVFFNPUSA-N -1 0 256.258 -1.345 10 0 CAAERM NC(=O)C[C@@H](NC(=O)CN1CCCC1=O)C(=O)[O-] ZINC000020259220 171114889 /nfs/dbraw/zinc/11/48/89/171114889.db2.gz FOGPIRUYGZCACL-ZCFIWIBFSA-N -1 0 257.246 -1.946 10 0 CAAERM C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1cccn1 ZINC000020259187 171114931 /nfs/dbraw/zinc/11/49/31/171114931.db2.gz FZTUZBSYRUUHRE-BQBZGAKWSA-N -1 0 254.246 -1.111 10 0 CAAERM NC(=O)C[C@H](NC(=O)CCn1cccn1)C(=O)[O-] ZINC000020259201 171114994 /nfs/dbraw/zinc/11/49/94/171114994.db2.gz LGRLAZUMVKVJEY-ZETCQYMHSA-N -1 0 254.246 -1.282 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)CN1CCCC1=O)C(=O)[O-] ZINC000020259675 171115186 /nfs/dbraw/zinc/11/51/86/171115186.db2.gz JQGDPMAGVRMPQU-SSDOTTSWSA-N -1 0 271.273 -1.556 10 0 CAAERM NC(=O)CC[C@H](NC(=O)CCn1cncn1)C(=O)[O-] ZINC000020259662 171115209 /nfs/dbraw/zinc/11/52/09/171115209.db2.gz HCTUWGMNPYECKE-ZETCQYMHSA-N -1 0 269.261 -1.497 10 0 CAAERM NC(=O)CC[C@H](NC(=O)Cn1cncn1)C(=O)[O-] ZINC000020259678 171115226 /nfs/dbraw/zinc/11/52/26/171115226.db2.gz LXTGUTUQABIWKI-LURJTMIESA-N -1 0 255.234 -1.887 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)CCn1ccnn1)C(=O)[O-] ZINC000020259651 171115292 /nfs/dbraw/zinc/11/52/92/171115292.db2.gz JLLWYTFRAIQKDY-SSDOTTSWSA-N -1 0 269.261 -1.497 10 0 CAAERM NC(=O)CC[C@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259666 171115361 /nfs/dbraw/zinc/11/53/61/171115361.db2.gz PLBBIAIKGBXLAG-WHFBIAKZSA-N -1 0 275.286 -1.354 10 0 CAAERM NC(=O)CC[C@H](NC(=O)Cn1cccn1)C(=O)[O-] ZINC000020259670 171115368 /nfs/dbraw/zinc/11/53/68/171115368.db2.gz YDPXUZJNMORSBA-ZETCQYMHSA-N -1 0 254.246 -1.282 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)C1=COCCO1)C(=O)[O-] ZINC000020259681 171115414 /nfs/dbraw/zinc/11/54/14/171115414.db2.gz RWRYKSGCKIHRLE-ZCFIWIBFSA-N -1 0 258.230 -1.291 10 0 CAAERM C[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259656 171115416 /nfs/dbraw/zinc/11/54/16/171115416.db2.gz UVTANKCOLKKQNY-RNFRBKRXSA-N -1 0 269.261 -1.326 10 0 CAAERM CS(=O)(=O)CC[C@H](NC(=O)C1=COCCO1)C(=O)[O-] ZINC000020259690 171115418 /nfs/dbraw/zinc/11/54/18/171115418.db2.gz PCYFVDUMKGGIML-ZETCQYMHSA-N -1 0 293.297 -1.121 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)CCn1cncn1)C(=O)[O-] ZINC000020259661 171115491 /nfs/dbraw/zinc/11/54/91/171115491.db2.gz HCTUWGMNPYECKE-SSDOTTSWSA-N -1 0 269.261 -1.497 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)[O-] ZINC000020259679 171115571 /nfs/dbraw/zinc/11/55/71/171115571.db2.gz BNWQHVUJCAXPCI-SCSAIBSYSA-N -1 0 256.218 -1.849 10 0 CAAERM CS(=O)(=O)CC[C@@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)[O-] ZINC000020259687 171115581 /nfs/dbraw/zinc/11/55/81/171115581.db2.gz UTVOAWHOTSXGLL-RXMQYKEDSA-N -1 0 291.285 -1.679 10 0 CAAERM CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2cncn2)C1 ZINC000020259851 171116087 /nfs/dbraw/zinc/11/60/87/171116087.db2.gz YKMCZAYKQJEQRY-SFYZADRCSA-N -1 0 254.246 -1.021 10 0 CAAERM CNC(=O)NC(=O)[C@H](C)S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000020421366 171186777 /nfs/dbraw/zinc/18/67/77/171186777.db2.gz RXOUKYDIDRTYPA-CRCLSJGQSA-N -1 0 266.275 -1.282 10 0 CAAERM C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)CC(=O)[O-] ZINC000020421048 171186828 /nfs/dbraw/zinc/18/68/28/171186828.db2.gz KSNIGVSCUZXIRU-ZETCQYMHSA-N -1 0 265.287 -1.267 10 0 CAAERM CNC(=O)NC(=O)[C@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421360 171187001 /nfs/dbraw/zinc/18/70/01/171187001.db2.gz RXOUKYDIDRTYPA-WHFBIAKZSA-N -1 0 266.275 -1.282 10 0 CAAERM CNC(=O)NC(=O)[C@H](C)S(=O)(=O)CCC(=O)[O-] ZINC000020421532 171187636 /nfs/dbraw/zinc/18/76/36/171187636.db2.gz WGIKDEJXMDYMAV-YFKPBYRVSA-N -1 0 266.275 -1.280 10 0 CAAERM C[C@@H](C(=O)NC(N)=O)S(=O)(=O)CCC(=O)[O-] ZINC000020421518 171187740 /nfs/dbraw/zinc/18/77/40/171187740.db2.gz CMHSVWKQWNNANZ-BYPYZUCNSA-N -1 0 252.248 -1.541 10 0 CAAERM CN1CC(=O)N(CCn2cc(C(=O)[O-])nn2)C1=O ZINC000020596705 171265649 /nfs/dbraw/zinc/26/56/49/171265649.db2.gz XVOFGUGYXCDQSA-UHFFFAOYSA-N -1 0 253.218 -1.130 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@H]1[C@@H](O)[C@@H](O)CO ZINC000028108340 171547919 /nfs/dbraw/zinc/54/79/19/171547919.db2.gz JINJZWSZQKHCIP-OLBICGFXSA-N -1 0 291.256 -3.067 10 0 CAAERM NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034018996 171829492 /nfs/dbraw/zinc/82/94/92/171829492.db2.gz FYRVDDJMNISIKJ-UWVGGRQHSA-N -1 0 295.295 -1.293 10 0 endogenous,in-man CAAERM O=C([O-])C=Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000034194183 171833900 /nfs/dbraw/zinc/83/39/00/171833900.db2.gz YWQZUENVQOQEHJ-CXYVBZRVSA-N -1 0 298.251 -1.725 10 0 CAAERM C[C@@H](NC(=O)c1ccco1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000035097904 171976225 /nfs/dbraw/zinc/97/62/25/171976225.db2.gz JAKFANLQJYSMJU-SSDOTTSWSA-N -1 0 297.267 -1.285 10 0 CAAERM COC(=O)[C@H](CO)NC(=O)Cn1[n-]c(=O)ccc1=O ZINC000035162572 172022930 /nfs/dbraw/zinc/02/29/30/172022930.db2.gz ZZQDUBRMNPQWHD-LURJTMIESA-N -1 0 271.229 -2.401 10 0 CAAERM COC(=O)CN(C)C(=O)Cn1[n-]c(=O)ccc1=O ZINC000035163167 172024128 /nfs/dbraw/zinc/02/41/28/172024128.db2.gz IYWKRWKGODQPGY-UHFFFAOYSA-N -1 0 255.230 -1.420 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N1CCC(O)CC1 ZINC000035187542 172042443 /nfs/dbraw/zinc/04/24/43/172042443.db2.gz TYMWMMRHBDCTQQ-UHFFFAOYSA-N -1 0 253.258 -1.068 10 0 CAAERM CC[C@@H](NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035233155 172073298 /nfs/dbraw/zinc/07/32/98/172073298.db2.gz KGNOTFANWTZXDI-RNFRBKRXSA-N -1 0 285.343 -1.044 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)Cn1cccnc1=O ZINC000035383607 172166552 /nfs/dbraw/zinc/16/65/52/172166552.db2.gz ZYWPDLVJVGUOGZ-UHFFFAOYSA-N -1 0 268.229 -2.440 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)CCn1ccnn1 ZINC000035384183 172166572 /nfs/dbraw/zinc/16/65/72/172166572.db2.gz PNGAOKHQIOWCAF-UHFFFAOYSA-N -1 0 255.234 -2.015 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)c1ccc(=O)[nH]n1 ZINC000035383573 172166586 /nfs/dbraw/zinc/16/65/86/172166586.db2.gz CTSADDLXLOLQJK-UHFFFAOYSA-N -1 0 254.202 -1.887 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000035383801 172166589 /nfs/dbraw/zinc/16/65/89/172166589.db2.gz PVMQHIOMXPHZPZ-LURJTMIESA-N -1 0 278.286 -2.262 10 0 CAAERM Cn1ccc(C(=O)NCC(=O)NCC(=O)[O-])cc1=O ZINC000035383925 172166806 /nfs/dbraw/zinc/16/68/06/172166806.db2.gz WKYXLSVRZXPVCS-UHFFFAOYSA-N -1 0 267.241 -1.684 10 0 CAAERM NC(=O)c1ccc(NCC(=O)NCC(=O)[O-])nc1 ZINC000035384589 172167410 /nfs/dbraw/zinc/16/74/10/172167410.db2.gz FRCSQLDGRPZDEC-UHFFFAOYSA-N -1 0 252.230 -1.207 10 0 CAAERM C[C@H](NCC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388340 172170385 /nfs/dbraw/zinc/17/03/85/172170385.db2.gz AQHFBMYXPDUCTQ-BQBZGAKWSA-N -1 0 264.303 -1.648 10 0 CAAERM C[C@H](NCC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388093 172170798 /nfs/dbraw/zinc/17/07/98/172170798.db2.gz HKQQGKKHTALCLW-YUMQZZPRSA-N -1 0 278.330 -1.305 10 0 CAAERM C[C@H](NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388090 172171077 /nfs/dbraw/zinc/17/10/77/172171077.db2.gz HKQQGKKHTALCLW-JGVFFNPUSA-N -1 0 278.330 -1.305 10 0 CAAERM C[C@@H](Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O)C(=O)[O-] ZINC000035407247 172178398 /nfs/dbraw/zinc/17/83/98/172178398.db2.gz IBZLYGIGCMZAPF-SCSAIBSYSA-N -1 0 267.245 -1.155 10 0 CAAERM O=C(c1cc([O-])[nH]c(=O)c1)N1CCN(CCO)CC1 ZINC000035609673 172295159 /nfs/dbraw/zinc/29/51/59/172295159.db2.gz XCCCXYCHOPZDJS-UHFFFAOYSA-N -1 0 267.285 -1.169 10 0 CAAERM NC(=O)CNS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000035651601 172328329 /nfs/dbraw/zinc/32/83/29/172328329.db2.gz FJJOKCNDFBRZMG-UHFFFAOYSA-N -1 0 262.247 -2.269 10 0 CAAERM NC(=O)CNS(=O)(=O)c1cnn(CCC(=O)[O-])c1 ZINC000035658819 172333766 /nfs/dbraw/zinc/33/37/66/172333766.db2.gz QKKYETVBUBBQKJ-UHFFFAOYSA-N -1 0 276.274 -1.879 10 0 CAAERM Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)NCC(N)=O ZINC000035658821 172333803 /nfs/dbraw/zinc/33/38/03/172333803.db2.gz TXCLBWRQOBHPHX-UHFFFAOYSA-N -1 0 290.301 -1.652 10 0 CAAERM COC(=O)CNS(=O)(=O)c1cnn(CCC(=O)[O-])c1 ZINC000035658835 172334088 /nfs/dbraw/zinc/33/40/88/172334088.db2.gz HNCCTSJGAGDJIZ-UHFFFAOYSA-N -1 0 291.285 -1.191 10 0 CAAERM CNC(=O)CNS(=O)(=O)c1cnn(CCC(=O)[O-])c1 ZINC000035659046 172335833 /nfs/dbraw/zinc/33/58/33/172335833.db2.gz AIBGMVHXFZRURQ-UHFFFAOYSA-N -1 0 290.301 -1.618 10 0 CAAERM Cn1cc(S(=O)(=O)N2CCN(CC(=O)[O-])CC2)cn1 ZINC000035680418 172351460 /nfs/dbraw/zinc/35/14/60/172351460.db2.gz DMXIFDVIWVQGRX-UHFFFAOYSA-N -1 0 288.329 -1.189 10 0 CAAERM C[C@H](NC(N)=O)C(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000035680838 172352814 /nfs/dbraw/zinc/35/28/14/172352814.db2.gz YPQZKNGKAMQMFP-QMMMGPOBSA-N -1 0 272.305 -1.338 10 0 CAAERM O=C([O-])CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 ZINC000035686936 172353896 /nfs/dbraw/zinc/35/38/96/172353896.db2.gz ADECYNAHOXAZAF-VIFPVBQESA-N -1 0 269.301 -1.116 10 0 CAAERM NC(=O)C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000036976683 172843941 /nfs/dbraw/zinc/84/39/41/172843941.db2.gz VURLUGDHMFZKLU-WDSKDSINSA-N -1 0 278.286 -2.134 10 0 CAAERM CC(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000036978326 172845137 /nfs/dbraw/zinc/84/51/37/172845137.db2.gz BALLJDWBMKIZEF-CAHLUQPWSA-N -1 0 259.262 -1.654 10 0 CAAERM COCCOCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000037414158 173191173 /nfs/dbraw/zinc/19/11/73/173191173.db2.gz LHBUXNSCGZVOFC-ZETCQYMHSA-N -1 0 262.262 -1.516 10 0 CAAERM CN(CCCC(=O)[O-])S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000037420526 173197608 /nfs/dbraw/zinc/19/76/08/173197608.db2.gz PKHYZVOZEFAENY-UHFFFAOYSA-N -1 0 291.285 -1.452 10 0 CAAERM C[C@H](O)[C@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000037432434 173202381 /nfs/dbraw/zinc/20/23/81/173202381.db2.gz LTIHTNHWUSLWKS-NVNXEXLPSA-N -1 0 271.229 -2.444 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)[O-] ZINC000037432397 173202451 /nfs/dbraw/zinc/20/24/51/173202451.db2.gz QZYHYGRNOOUTKP-GJMOJQLCSA-N -1 0 294.329 -1.639 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)CN(C)c1ncccn1)C(=O)[O-] ZINC000037431941 173202527 /nfs/dbraw/zinc/20/25/27/173202527.db2.gz SSSTYCZYUIFKAK-VXNVDRBHSA-N -1 0 268.273 -1.137 10 0 CAAERM C[C@H](O)[C@H](NC(=O)[C@@H]1CC(=O)N(C2CC2)C1)C(=O)[O-] ZINC000037432418 173202644 /nfs/dbraw/zinc/20/26/44/173202644.db2.gz LIUASJIEZYYJGT-PJKMHFRUSA-N -1 0 270.285 -1.053 10 0 CAAERM CCCS(=O)(=O)N[C@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000037432387 173202676 /nfs/dbraw/zinc/20/26/76/173202676.db2.gz BZPMRIDGGCHBKW-PRJMDXOYSA-N -1 0 296.345 -1.346 10 0 CAAERM C[C@H](O)[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000037432126 173202785 /nfs/dbraw/zinc/20/27/85/173202785.db2.gz XQGRXRRZUYLRRC-XVMARJQXSA-N -1 0 265.287 -1.629 10 0 CAAERM CCCS(=O)(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000037432386 173202816 /nfs/dbraw/zinc/20/28/16/173202816.db2.gz BZPMRIDGGCHBKW-RNJXMRFFSA-N -1 0 296.345 -1.346 10 0 CAAERM CC(=O)N[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])C(C)C ZINC000037450106 173216894 /nfs/dbraw/zinc/21/68/94/173216894.db2.gz LSVUOVKRAWJOFH-VXNVDRBHSA-N -1 0 273.289 -1.408 10 0 CAAERM NC(=O)C[C@H](NC(=O)CCN1CCSC1=O)C(=O)[O-] ZINC000037450421 173216915 /nfs/dbraw/zinc/21/69/15/173216915.db2.gz MZKPGBLMSODFEV-LURJTMIESA-N -1 0 289.313 -1.010 10 0 CAAERM CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000037450325 173216924 /nfs/dbraw/zinc/21/69/24/173216924.db2.gz JWHCLWJSVYEDPL-FSPLSTOPSA-N -1 0 274.277 -1.876 10 0 CAAERM Cc1noc(CCC(=O)N[C@H](CC(N)=O)C(=O)[O-])n1 ZINC000037450218 173216945 /nfs/dbraw/zinc/21/69/45/173216945.db2.gz WJKNEALOTZCJNH-ZCFIWIBFSA-N -1 0 270.245 -1.245 10 0 CAAERM CS(=O)(=O)CC[C@H](C(=O)[O-])N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000037516823 173247184 /nfs/dbraw/zinc/24/71/84/173247184.db2.gz FKNFWJZNJHHWFT-DSYKOEDSSA-N -1 0 275.282 -1.121 10 0 CAAERM O=C([O-])CN(C(=O)C=C1CC(=O)NC(=O)N1)C1CC1 ZINC000037588626 173535780 /nfs/dbraw/zinc/53/57/80/173535780.db2.gz RSTKEYMIVMBPRW-UHFFFAOYSA-N -1 0 267.241 -1.319 10 0 CAAERM Cc1n[nH]cc1S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000037730435 173649587 /nfs/dbraw/zinc/64/95/87/173649587.db2.gz DWMUYRKHSPIHBK-LURJTMIESA-N -1 0 290.301 -1.285 10 0 CAAERM Cc1n[nH]cc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000037730388 173649877 /nfs/dbraw/zinc/64/98/77/173649877.db2.gz FCZGRNITUWCWJH-NKWVEPMBSA-N -1 0 275.286 -1.073 10 0 CAAERM CS(=O)(=O)CCNC(=O)NC(=O)/C=C/C(=O)[O-] ZINC000037751044 173673832 /nfs/dbraw/zinc/67/38/32/173673832.db2.gz XSZHLQQRZGQDJP-NSCUHMNNSA-N -1 0 264.259 -1.502 10 0 CAAERM CN(C)C(=O)CN1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000037827798 173785410 /nfs/dbraw/zinc/78/54/10/173785410.db2.gz NJOXILAEYFDELF-ONEGZZNKSA-N -1 0 269.301 -1.140 10 0 CAAERM NS(=O)(=O)NC[C@H]1CCCN(C(=O)CCC(=O)[O-])C1 ZINC000037835021 173792334 /nfs/dbraw/zinc/79/23/34/173792334.db2.gz ROYIGIGKZFVYCY-MRVPVSSYSA-N -1 0 293.345 -1.117 10 0 CAAERM NC(=O)NC[C@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1 ZINC000037838128 173795211 /nfs/dbraw/zinc/79/52/11/173795211.db2.gz CUSHHSHLKDUHMT-SSDOTTSWSA-N -1 0 279.318 -1.219 10 0 CAAERM COCCNC(=O)CN(C)S(=O)(=O)CCCC(=O)[O-] ZINC000037837960 173795351 /nfs/dbraw/zinc/79/53/51/173795351.db2.gz VRIHRAYLMQFDDF-UHFFFAOYSA-N -1 0 296.345 -1.125 10 0 CAAERM CCCN(CC(=O)[O-])c1nn(C)c(=O)n(C)c1=O ZINC000038021126 174000224 /nfs/dbraw/zinc/00/02/24/174000224.db2.gz DTDMDVDDLBWCBY-UHFFFAOYSA-N -1 0 256.262 -1.220 10 0 CAAERM CCN(CCC(=O)[O-])c1nn(C)c(=O)n(C)c1=O ZINC000038023819 174006391 /nfs/dbraw/zinc/00/63/91/174006391.db2.gz SNRLPMUYVCBBRK-UHFFFAOYSA-N -1 0 256.262 -1.220 10 0 CAAERM CCN(CCC(=O)[O-])[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000038025043 174009433 /nfs/dbraw/zinc/00/94/33/174009433.db2.gz KRHNXNJFHYDQDW-YUMQZZPRSA-N -1 0 251.304 -1.059 10 0 CAAERM CS(=O)(=O)CCCNS(=O)(=O)CCC(=O)[O-] ZINC000038047242 174057291 /nfs/dbraw/zinc/05/72/91/174057291.db2.gz VVRVELNROFBKSB-UHFFFAOYSA-N -1 0 273.332 -1.185 10 0 CAAERM NS(=O)(=O)N1CCN(C(=O)CCCC(=O)[O-])CC1 ZINC000038100296 174114769 /nfs/dbraw/zinc/11/47/69/174114769.db2.gz BXQZBFAXNYAZTG-UHFFFAOYSA-N -1 0 279.318 -1.411 10 0 CAAERM COC(=O)CN(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040519553 174309003 /nfs/dbraw/zinc/30/90/03/174309003.db2.gz VUCNLHSOVLJFNG-RQJHMYQMSA-N -1 0 260.246 -1.269 10 0 CAAERM NC(=O)[C@H]1CCCN1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040558537 174333039 /nfs/dbraw/zinc/33/30/39/174333039.db2.gz OVFPFVMTJBHYQX-PRJMDXOYSA-N -1 0 271.273 -1.424 10 0 CAAERM CNC(=O)CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040573960 174339898 /nfs/dbraw/zinc/33/98/98/174339898.db2.gz GFINRVKEBHBYQE-YFKPBYRVSA-N -1 0 260.250 -2.298 10 0 CAAERM CC(=O)NCCNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040579046 174343610 /nfs/dbraw/zinc/34/36/10/174343610.db2.gz IUQWMLSGLJQJHP-SFYZADRCSA-N -1 0 259.262 -1.648 10 0 CAAERM NC(=O)C[C@H](NC(=O)N1CCC[C@H](CO)C1)C(=O)[O-] ZINC000040582583 174345321 /nfs/dbraw/zinc/34/53/21/174345321.db2.gz OGNBGYFPBHAVPQ-YUMQZZPRSA-N -1 0 273.289 -1.271 10 0 CAAERM NC(=O)C[C@H](NC(=O)NCc1cn[nH]c1)C(=O)[O-] ZINC000042357100 174695167 /nfs/dbraw/zinc/69/51/67/174695167.db2.gz LEPJLXXETNNPIQ-LURJTMIESA-N -1 0 255.234 -1.463 10 0 CAAERM NC(=O)CC[C@H](NC(=O)NCc1cn[nH]c1)C(=O)[O-] ZINC000042357138 174695169 /nfs/dbraw/zinc/69/51/69/174695169.db2.gz NZMDQYSTLIVDOW-ZETCQYMHSA-N -1 0 269.261 -1.072 10 0 CAAERM CCNC(=O)CN(CC)C(=O)N[C@H](CO)C(=O)[O-] ZINC000042371059 174701451 /nfs/dbraw/zinc/70/14/51/174701451.db2.gz IQZLTCFTSPEMEC-SSDOTTSWSA-N -1 0 261.278 -1.401 10 0 CAAERM CNC(=O)[C@@H]1CCCN1C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000042397156 174709659 /nfs/dbraw/zinc/70/96/59/174709659.db2.gz AETQYRYBHBCIKX-YUMQZZPRSA-N -1 0 273.289 -1.258 10 0 CAAERM CNC(=O)[C@H]1CCCCN1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042425865 174725365 /nfs/dbraw/zinc/72/53/65/174725365.db2.gz RJNNJDHROAPJFG-JGVFFNPUSA-N -1 0 273.289 -1.258 10 0 CAAERM COC[C@@H](C)N(C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000042519829 174771367 /nfs/dbraw/zinc/77/13/67/174771367.db2.gz UTQHPGUVXUSQJU-RQJHMYQMSA-N -1 0 261.278 -1.009 10 0 CAAERM C[C@@H](C(=O)[O-])S(=O)(=O)N1CCC(C(N)=O)CC1 ZINC000042521521 174772632 /nfs/dbraw/zinc/77/26/32/174772632.db2.gz SFWRXZBGYHIPQR-LURJTMIESA-N -1 0 264.303 -1.013 10 0 CAAERM COC[C@H](O)CN(C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000042526951 174776677 /nfs/dbraw/zinc/77/66/77/174776677.db2.gz LSBZFGIQKORBAD-DJLDLDEBSA-N -1 0 276.289 -1.435 10 0 CAAERM COC[C@H](O)CN(C)C(=O)N[C@H](CCO)C(=O)[O-] ZINC000042527145 174777133 /nfs/dbraw/zinc/77/71/33/174777133.db2.gz OLRHBRHUQWXAFU-HTQZYQBOSA-N -1 0 264.278 -1.529 10 0 CAAERM COC[C@@H](O)CN(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000042527135 174777171 /nfs/dbraw/zinc/77/71/71/174777171.db2.gz LSBZFGIQKORBAD-VGMNWLOBSA-N -1 0 276.289 -1.435 10 0 CAAERM CCOC(=O)CS(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000042534354 174782302 /nfs/dbraw/zinc/78/23/02/174782302.db2.gz HETQELIEAFQVDZ-RQJHMYQMSA-N -1 0 281.286 -1.601 10 0 CAAERM COC(=O)CCS(=O)(=O)N[C@@H](CCO)C(=O)[O-] ZINC000042536173 174783366 /nfs/dbraw/zinc/78/33/66/174783366.db2.gz OIHUKFQDQUULPK-LURJTMIESA-N -1 0 269.275 -1.696 10 0 CAAERM COC(=O)[C@H](C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000042536889 174783809 /nfs/dbraw/zinc/78/38/09/174783809.db2.gz IVHXULSAOITSIG-HCWXCVPCSA-N -1 0 269.275 -1.699 10 0 CAAERM COC(=O)[C@H](C)S(=O)(=O)N[C@@H](CCO)C(=O)[O-] ZINC000042537104 174784161 /nfs/dbraw/zinc/78/41/61/174784161.db2.gz IBJUGVWAJABOHR-WDSKDSINSA-N -1 0 269.275 -1.697 10 0 CAAERM CCOC(=O)CCS(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000042538029 174784445 /nfs/dbraw/zinc/78/44/45/174784445.db2.gz CUTPTQVMYLRVBU-XPUUQOCRSA-N -1 0 283.302 -1.307 10 0 CAAERM C[C@@H](NC(=O)N[C@@H](CCO)C(=O)[O-])C(=O)N(C)C ZINC000042575985 174801983 /nfs/dbraw/zinc/80/19/83/174801983.db2.gz XJFFKTVBGTVNCC-RQJHMYQMSA-N -1 0 261.278 -1.402 10 0 CAAERM CC(C)NC(=O)CN(C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000042612229 174824842 /nfs/dbraw/zinc/82/48/42/174824842.db2.gz DEIWBCXQYXZNTF-APPZFPTMSA-N -1 0 275.305 -1.014 10 0 CAAERM CC(C)NC(=O)CN(C)C(=O)N[C@H](CCO)C(=O)[O-] ZINC000042612185 174824990 /nfs/dbraw/zinc/82/49/90/174824990.db2.gz VUSAKZIRKCVLHF-MRVPVSSYSA-N -1 0 275.305 -1.012 10 0 CAAERM CC(=O)N1CCCN(C(=O)N[C@H](CO)C(=O)[O-])CC1 ZINC000042690281 174837582 /nfs/dbraw/zinc/83/75/82/174837582.db2.gz UEYQONNVCSUSKA-SECBINFHSA-N -1 0 273.289 -1.304 10 0 CAAERM CC(C)CN(CC(N)=O)C(=O)N[C@H](CCO)C(=O)[O-] ZINC000042692295 174840466 /nfs/dbraw/zinc/84/04/66/174840466.db2.gz TZTYVQKYIWRCTD-MRVPVSSYSA-N -1 0 275.305 -1.025 10 0 CAAERM CC(C)CN(CC(N)=O)C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000042692325 174840980 /nfs/dbraw/zinc/84/09/80/174840980.db2.gz IDTZMZHJIDMJAE-IONNQARKSA-N -1 0 275.305 -1.027 10 0 CAAERM C[C@H](CN(C)C(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000042696885 174844942 /nfs/dbraw/zinc/84/49/42/174844942.db2.gz YGWFBDOXZKFCAS-ZCFIWIBFSA-N -1 0 269.257 -1.215 10 0 CAAERM O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000044167182 175148464 /nfs/dbraw/zinc/14/84/64/175148464.db2.gz IZHMZNLAOQHCDZ-LRGKAINGSA-N -1 0 250.203 -3.210 10 0 in-vitro CAAERM O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)N1 ZINC000044171251 175148692 /nfs/dbraw/zinc/14/86/92/175148692.db2.gz AGZXTDUDXXPCMJ-ZYNSJIGGSA-N -1 0 253.276 -2.823 10 0 CAAERM NS(=O)(=O)CCCNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000045090683 175305381 /nfs/dbraw/zinc/30/53/81/175305381.db2.gz SVAXSMATSFGIIU-RQJHMYQMSA-N -1 0 295.317 -2.106 10 0 CAAERM C/C(C(=O)[O-])=C(\C)C(=O)N1CCN(S(N)(=O)=O)CC1 ZINC000071165593 176048176 /nfs/dbraw/zinc/04/81/76/176048176.db2.gz HIFJOJPBBCUSLB-FPLPWBNLSA-N -1 0 291.329 -1.245 10 0 CAAERM O=C([O-])CN(C(=O)c1cn[nH]n1)[C@H]1CCS(=O)(=O)C1 ZINC000071215076 176086013 /nfs/dbraw/zinc/08/60/13/176086013.db2.gz PJRIQBSMXCZYJG-LURJTMIESA-N -1 0 288.285 -1.481 10 0 CAAERM O=C([O-])CN(C(=O)c1cn[nH]n1)[C@@H]1CCS(=O)(=O)C1 ZINC000071215075 176086397 /nfs/dbraw/zinc/08/63/97/176086397.db2.gz PJRIQBSMXCZYJG-ZCFIWIBFSA-N -1 0 288.285 -1.481 10 0 CAAERM COC(=O)C[C@H](NC(=O)[C@H]1CSCN1)C(=O)[O-] ZINC000071337579 176128302 /nfs/dbraw/zinc/12/83/02/176128302.db2.gz PIOFBDVJQJFLDU-NTSWFWBYSA-N -1 0 262.287 -1.219 10 0 CAAERM COC(=O)C[C@H](NC(=O)N1CCNC(=O)C1)C(=O)[O-] ZINC000071337675 176128377 /nfs/dbraw/zinc/12/83/77/176128377.db2.gz SBNHCPLICROVCW-LURJTMIESA-N -1 0 273.245 -1.856 10 0 CAAERM COC(=O)C[C@H](NC(=O)C1=NNC(=O)CC1)C(=O)[O-] ZINC000071337282 176128447 /nfs/dbraw/zinc/12/84/47/176128447.db2.gz HPBUQXASEKXUKI-LURJTMIESA-N -1 0 271.229 -1.615 10 0 CAAERM COC(=O)C[C@H](NC(=O)[C@@H]1CSCN1)C(=O)[O-] ZINC000071337578 176128488 /nfs/dbraw/zinc/12/84/88/176128488.db2.gz PIOFBDVJQJFLDU-WDSKDSINSA-N -1 0 262.287 -1.219 10 0 CAAERM COC(=O)C[C@H](NC(=O)N[C@@H](C)C(N)=O)C(=O)[O-] ZINC000071337871 176128674 /nfs/dbraw/zinc/12/86/74/176128674.db2.gz GKJQVLKNHVBSHP-WHFBIAKZSA-N -1 0 261.234 -1.824 10 0 CAAERM CCNC(=O)CNC(=O)N[C@@H](CC(=O)OC)C(=O)[O-] ZINC000071337884 176128741 /nfs/dbraw/zinc/12/87/41/176128741.db2.gz DEJKTHUCOBTCHE-LURJTMIESA-N -1 0 275.261 -1.562 10 0 CAAERM COC(=O)C[C@H](NC(=O)N(CCO)CCO)C(=O)[O-] ZINC000071337946 176128836 /nfs/dbraw/zinc/12/88/36/176128836.db2.gz WJRNUBOHTIVAEC-ZETCQYMHSA-N -1 0 278.261 -2.001 10 0 CAAERM CNC(=O)CCNC(=O)N[C@@H](CC(=O)OC)C(=O)[O-] ZINC000071338203 176128841 /nfs/dbraw/zinc/12/88/41/176128841.db2.gz RZAFFPNITKNFRD-LURJTMIESA-N -1 0 275.261 -1.562 10 0 CAAERM COC(=O)C[C@H](NC(=O)N[C@H](C)C(=O)OC)C(=O)[O-] ZINC000071338075 176128842 /nfs/dbraw/zinc/12/88/42/176128842.db2.gz SJTRJRXFOCEYTO-RITPCOANSA-N -1 0 276.245 -1.137 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000003870797 278151081 /nfs/dbraw/zinc/15/10/81/278151081.db2.gz JINJZWSZQKHCIP-MTKMREKPSA-N -1 0 291.256 -3.067 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO ZINC000012504081 278151264 /nfs/dbraw/zinc/15/12/64/278151264.db2.gz JINJZWSZQKHCIP-JSKNTUGKSA-N -1 0 291.256 -3.067 10 0 CAAERM CC(=O)N[C@H](CSC[C@@H](O)C(N)=O)C(=O)[O-] ZINC000077269872 278176129 /nfs/dbraw/zinc/17/61/29/278176129.db2.gz GFVUOIIZUCFXSF-PHDIDXHHSA-N -1 0 250.276 -1.845 10 0 in-vitro CAAERM CC(=O)O[C@@H](O)[C@@](O)(OC(C)=O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000100056774 278220176 /nfs/dbraw/zinc/22/01/76/278220176.db2.gz CHHDWGDKDSKDIV-SFGNSQDASA-N -1 0 292.196 -1.627 10 0 CAAERM CC(=O)O[C@H](O)[C@@](O)(OC(C)=O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000100056773 278221816 /nfs/dbraw/zinc/22/18/16/278221816.db2.gz CHHDWGDKDSKDIV-HGNGGELXSA-N -1 0 292.196 -1.627 10 0 CAAERM CC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000006182898 280315327 /nfs/dbraw/zinc/31/53/27/280315327.db2.gz ARPJJMSZXXSGRQ-ANZWQOBJSA-N -1 0 295.288 -3.352 10 0 CAAERM CC(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408482419 280495688 /nfs/dbraw/zinc/49/56/88/280495688.db2.gz HNXZOLVPDDNUHB-VXNVDRBHSA-N -1 0 278.330 -1.021 10 0 CAAERM CS(=O)(=O)NCCNC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000261964520 295529421 /nfs/dbraw/zinc/52/94/21/295529421.db2.gz AUVCPWUJNJLEPH-RQJHMYQMSA-N -1 0 264.303 -1.237 10 0 CAAERM [NH3+]CC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O ZINC000004096219 303367182 /nfs/dbraw/zinc/36/71/82/303367182.db2.gz OBQMLSFOUZUIOB-VYNVVFCLSA-N -1 0 286.177 -3.383 10 0 CAAERM [NH3+]CC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004096220 303367383 /nfs/dbraw/zinc/36/73/83/303367383.db2.gz OBQMLSFOUZUIOB-SHUUEZRQSA-N -1 0 286.177 -3.383 10 0 endogenous,in-man CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N[C@@H]1CCc2ncnn2C1 ZINC000112728945 303659809 /nfs/dbraw/zinc/65/98/09/303659809.db2.gz HTKGPEBAUXSKCG-MRVPVSSYSA-N -1 0 290.283 -1.741 10 0 CAAERM O=C1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000263589320 333186659 /nfs/dbraw/zinc/18/66/59/333186659.db2.gz IJOJIVNDFQSGAB-LECHCGJUSA-N -1 0 258.119 -2.896 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1OCCC(=O)[O-] ZINC000245189566 334184305 /nfs/dbraw/zinc/18/43/05/334184305.db2.gz STODONCMANRVMQ-VQFQEQAESA-N -1 0 293.272 -2.579 10 0 CAAERM COCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000052809508 521824601 /nfs/dbraw/zinc/82/46/01/521824601.db2.gz TYOWVMVAMSTZLU-RQJHMYQMSA-N -1 0 262.262 -1.216 10 0 CAAERM CC(=O)NCCNC(=O)Cn1nnc(C(=O)[O-])c1C ZINC000050214841 519664313 /nfs/dbraw/zinc/66/43/13/519664313.db2.gz MQTMWZRRNRVPAR-UHFFFAOYSA-N -1 0 269.261 -1.463 10 0 CAAERM CC(=O)NCCNC(=O)Cn1cc(C(=O)[O-])nn1 ZINC000050213018 519664601 /nfs/dbraw/zinc/66/46/01/519664601.db2.gz LZWXPGQUAWITDP-UHFFFAOYSA-N -1 0 255.234 -1.771 10 0 CAAERM CCCNC(=O)[C@@H](C)NC(=O)N[C@H](CO)C(=O)[O-] ZINC000049230066 519888135 /nfs/dbraw/zinc/88/81/35/519888135.db2.gz UOBSKSPLXXASHA-RNFRBKRXSA-N -1 0 261.278 -1.354 10 0 CAAERM CCC[C@@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)[O-] ZINC000061809327 520740100 /nfs/dbraw/zinc/74/01/00/520740100.db2.gz AWAQUYKBMSCTTR-ZCFIWIBFSA-N -1 0 274.277 -1.778 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)N[C@@H](CCO)C(=O)[O-] ZINC000049228874 521743444 /nfs/dbraw/zinc/74/34/44/521743444.db2.gz LLYRRFHUMRAQPY-RQJHMYQMSA-N -1 0 261.278 -1.354 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)N[C@H](CCO)C(=O)[O-] ZINC000049228886 521745225 /nfs/dbraw/zinc/74/52/25/521745225.db2.gz LLYRRFHUMRAQPY-NKWVEPMBSA-N -1 0 261.278 -1.354 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000049228203 521745233 /nfs/dbraw/zinc/74/52/33/521745233.db2.gz JRWZDHFRMVEYIL-XVMARJQXSA-N -1 0 261.278 -1.356 10 0 CAAERM CN(Cc1cn(C)c(=O)n(C)c1=O)C(=O)CC(=O)[O-] ZINC000050917344 523490893 /nfs/dbraw/zinc/49/08/93/523490893.db2.gz DHOXYDHENQCSPN-UHFFFAOYSA-N -1 0 269.257 -1.483 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000049364020 523537194 /nfs/dbraw/zinc/53/71/94/523537194.db2.gz XSQMKQNJRFJUTD-FSDSQADBSA-N -1 0 260.246 -1.223 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000049364147 523537372 /nfs/dbraw/zinc/53/73/72/523537372.db2.gz QXESMIVOLVARFL-RFZPGFLSSA-N -1 0 261.234 -1.824 10 0 CAAERM COCCN(CC(=O)[O-])S(=O)(=O)CC(=O)OC ZINC000049606896 523667447 /nfs/dbraw/zinc/66/74/47/523667447.db2.gz LJDZVAAMNFXBLT-UHFFFAOYSA-N -1 0 269.275 -1.478 10 0 CAAERM CN(C(=O)CN1C(=O)CNC1=O)C(C)(C)C(=O)[O-] ZINC000061150489 523816978 /nfs/dbraw/zinc/81/69/78/523816978.db2.gz JNVKIDROFGFUMS-UHFFFAOYSA-N -1 0 257.246 -1.140 10 0 CAAERM CC[C@H](C(N)=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000061678133 523818224 /nfs/dbraw/zinc/81/82/24/523818224.db2.gz HHUWCALXXUEWHD-HTQZYQBOSA-N -1 0 278.330 -1.176 10 0 CAAERM COC(=O)[C@H](C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000049364727 523881909 /nfs/dbraw/zinc/88/19/09/523881909.db2.gz XSQMKQNJRFJUTD-ACZMJKKPSA-N -1 0 260.246 -1.223 10 0 CAAERM COC(=O)[C@H](C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000049364140 523882110 /nfs/dbraw/zinc/88/21/10/523882110.db2.gz QXESMIVOLVARFL-WHFBIAKZSA-N -1 0 261.234 -1.824 10 0 CAAERM COC(=O)[C@H](C)NC(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000049364145 523882150 /nfs/dbraw/zinc/88/21/50/523882150.db2.gz QXESMIVOLVARFL-CRCLSJGQSA-N -1 0 261.234 -1.824 10 0 CAAERM COC(=O)[C@H](C)NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000049364719 523882370 /nfs/dbraw/zinc/88/23/70/523882370.db2.gz XSQMKQNJRFJUTD-XVMARJQXSA-N -1 0 260.246 -1.223 10 0 CAAERM COC(=O)[C@H](C)NC(=O)NCC(=O)NCC(=O)[O-] ZINC000049364410 523882516 /nfs/dbraw/zinc/88/25/16/523882516.db2.gz ZGFDBYPAXWDIJQ-YFKPBYRVSA-N -1 0 261.234 -1.952 10 0 CAAERM COCCNC(=O)CS(=O)(=O)CCC(=O)[O-] ZINC000049278561 523899326 /nfs/dbraw/zinc/89/93/26/523899326.db2.gz VAAFVFBBDAAAPK-UHFFFAOYSA-N -1 0 253.276 -1.362 10 0 CAAERM CNC(=O)CN1CCN(S(=O)(=O)[C@@H](C)C(=O)[O-])CC1 ZINC000049051087 524073547 /nfs/dbraw/zinc/07/35/47/524073547.db2.gz FRALWSSWCHAMBG-QMMMGPOBSA-N -1 0 293.345 -1.847 10 0 CAAERM C[C@]1(C(=O)[O-])CCN(C(=O)NCCS(N)(=O)=O)C1 ZINC000062925333 525230253 /nfs/dbraw/zinc/23/02/53/525230253.db2.gz HJIRDFPRGDDDMC-VIFPVBQESA-N -1 0 279.318 -1.219 10 0 CAAERM C[C@H](NS(=O)(=O)c1cnc(N)nc1)c1nnn[n-]1 ZINC000050672621 525513883 /nfs/dbraw/zinc/51/38/83/525513883.db2.gz DXBBARGOVSZSDE-BYPYZUCNSA-N -1 0 270.278 -1.389 10 0 CAAERM C[C@@H](O)CN(C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000051840737 525776926 /nfs/dbraw/zinc/77/69/26/525776926.db2.gz IBPMHYGVJVBLGJ-RQJHMYQMSA-N -1 0 261.278 -1.273 10 0 CAAERM C[C@H](O)[C@@H](NS(=O)(=O)c1cn(C)cn1)C(=O)[O-] ZINC000052096044 525831406 /nfs/dbraw/zinc/83/14/06/525831406.db2.gz HGBVGAWAZUSBAU-CAHLUQPWSA-N -1 0 263.275 -1.468 10 0 CAAERM C[C@H]1C(=O)NCCN1C(=O)Cn1[n-]c(=O)ccc1=O ZINC000105324844 526205820 /nfs/dbraw/zinc/20/58/20/526205820.db2.gz LUONMADZGLMCNX-ZETCQYMHSA-N -1 0 266.257 -2.117 10 0 CAAERM C[C@H](CC(=O)[O-])NC(=O)N(CC(N)=O)CC(N)=O ZINC000061809387 526251793 /nfs/dbraw/zinc/25/17/93/526251793.db2.gz OYSXFAIUQRQCNA-RXMQYKEDSA-N -1 0 260.250 -2.168 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)N[C@@H]1CCCNC1=O ZINC000050398284 526334024 /nfs/dbraw/zinc/33/40/24/526334024.db2.gz OSJFIHIRUGWLEE-XLPZGREQSA-N -1 0 271.273 -1.506 10 0 CAAERM O=C(CN1C(=O)CNC1=O)N[C@H](C(=O)[O-])C1CC1 ZINC000054502103 526709008 /nfs/dbraw/zinc/70/90/08/526709008.db2.gz ZDUGTKCQPMCXKA-QMMMGPOBSA-N -1 0 255.230 -1.482 10 0 CAAERM NC(=O)CC[C@H](NC(=O)N1CC[C@@H](O)C1)C(=O)[O-] ZINC000061712927 526876304 /nfs/dbraw/zinc/87/63/04/526876304.db2.gz YGOPROXFVXWRRC-RQJHMYQMSA-N -1 0 259.262 -1.519 10 0 CAAERM NC(=O)CN(CC(N)=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000061809231 526879344 /nfs/dbraw/zinc/87/93/44/526879344.db2.gz RVVOPSIKLVHMQD-LURJTMIESA-N -1 0 272.261 -2.072 10 0 CAAERM NC(=O)CN(CC(N)=O)C[C@@H]1CC[C@@H](C(=O)[O-])O1 ZINC000061807907 526880021 /nfs/dbraw/zinc/88/00/21/526880021.db2.gz IXVPVQCSOGAKJP-BQBZGAKWSA-N -1 0 259.262 -2.109 10 0 CAAERM NC(=O)CN(CC(N)=O)C[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC000061807911 526880282 /nfs/dbraw/zinc/88/02/82/526880282.db2.gz IXVPVQCSOGAKJP-RQJHMYQMSA-N -1 0 259.262 -2.109 10 0 CAAERM NC(=O)CN(CC(N)=O)C[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000061807905 526880575 /nfs/dbraw/zinc/88/05/75/526880575.db2.gz IXVPVQCSOGAKJP-NKWVEPMBSA-N -1 0 259.262 -2.109 10 0 CAAERM NC(=O)CN(CC(N)=O)c1ccc(C(=O)[O-])cn1 ZINC000061809163 526880732 /nfs/dbraw/zinc/88/07/32/526880732.db2.gz BSHIVMNNXMXMTQ-UHFFFAOYSA-N -1 0 252.230 -1.443 10 0 CAAERM NC(=O)C[C@@H](NC(=O)Cc1csc(N)n1)C(=O)[O-] ZINC000055272820 526902217 /nfs/dbraw/zinc/90/22/17/526902217.db2.gz JYINIBORSFKPDF-RXMQYKEDSA-N -1 0 272.286 -1.287 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N1CCC[C@H](CO)C1 ZINC000036202824 527348885 /nfs/dbraw/zinc/34/88/85/527348885.db2.gz HYXLGUHRRONMJR-VIFPVBQESA-N -1 0 267.285 -1.233 10 0 CAAERM Nc1nc(C(=O)NCC(=O)NCC(=O)[O-])cs1 ZINC000055188309 527543726 /nfs/dbraw/zinc/54/37/26/527543726.db2.gz RCTZREQOZSECGG-UHFFFAOYSA-N -1 0 258.259 -1.344 10 0 CAAERM Nc1nc(CC(=O)NCC(=O)NCC(=O)[O-])cs1 ZINC000055272865 527548095 /nfs/dbraw/zinc/54/80/95/527548095.db2.gz FSRJNTFRTLQHSK-UHFFFAOYSA-N -1 0 272.286 -1.415 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)N[C@H]1CCCC[C@H]1O ZINC000052011893 527610817 /nfs/dbraw/zinc/61/08/17/527610817.db2.gz YAVKJQKDVXWQTF-JGVFFNPUSA-N -1 0 273.289 -1.210 10 0 CAAERM O=C([O-])Cn1cc(S(=O)(=O)N2CC[C@@H](O)C2)cn1 ZINC000061710268 527642003 /nfs/dbraw/zinc/64/20/03/527642003.db2.gz ZZKVABLNJFBMAF-SSDOTTSWSA-N -1 0 275.286 -1.277 10 0 CAAERM CCC[C@@H](O)CNC(=O)Cn1[n-]c(=O)ccc1=O ZINC000164423636 529029954 /nfs/dbraw/zinc/02/99/54/529029954.db2.gz MBPGHOAHCVZEQL-MRVPVSSYSA-N -1 0 255.274 -1.186 10 0 CAAERM CCOCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000063153590 545497003 /nfs/dbraw/zinc/49/70/03/545497003.db2.gz BZCUNKYCDZPREG-RNFRBKRXSA-N -1 0 255.292 -1.224 10 0 CAAERM C[C@H](O)[C@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)[O-] ZINC000063155332 545497034 /nfs/dbraw/zinc/49/70/34/545497034.db2.gz GDOOYMHYDTYUPZ-FXQIFTODSA-N -1 0 267.303 -1.081 10 0 CAAERM COCCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000070847268 545499299 /nfs/dbraw/zinc/49/92/99/545499299.db2.gz BMXKWTUXUBASRF-NKWVEPMBSA-N -1 0 255.292 -1.224 10 0 CAAERM C[C@H](O)[C@H](NS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC000221742213 545503251 /nfs/dbraw/zinc/50/32/51/545503251.db2.gz HTHUXGPJBAHAII-KZVJFYERSA-N -1 0 296.345 -1.236 10 0 CAAERM CS(=O)(=O)c1cnn(CCS(=O)(=O)CC(=O)[O-])c1 ZINC000725250852 545500899 /nfs/dbraw/zinc/50/08/99/545500899.db2.gz OKUGURFXOICNOT-UHFFFAOYSA-N -1 0 296.326 -1.214 10 0 CAAERM Cn1nccc1-c1c(C(=O)[O-])nnn1CC(N)=O ZINC000725257662 545501978 /nfs/dbraw/zinc/50/19/78/545501978.db2.gz VHFGSIAJPXOVKM-UHFFFAOYSA-N -1 0 250.218 -1.138 10 0 CAAERM CCCN(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000309686201 545511631 /nfs/dbraw/zinc/51/16/31/545511631.db2.gz OEPIDMIWSOOTBY-NKWVEPMBSA-N -1 0 254.308 -1.003 10 0 CAAERM CCCN(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000309686202 545511841 /nfs/dbraw/zinc/51/18/41/545511841.db2.gz OEPIDMIWSOOTBY-RNFRBKRXSA-N -1 0 254.308 -1.003 10 0 CAAERM COC[C@H](C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000309647732 545512080 /nfs/dbraw/zinc/51/20/80/545512080.db2.gz WOMWPBIYTAGZJB-RRKCRQDMSA-N -1 0 255.292 -1.225 10 0 CAAERM CN(CC(=O)[O-])C(=O)NCCC(=O)N1CCOCC1 ZINC000136061579 545515742 /nfs/dbraw/zinc/51/57/42/545515742.db2.gz GOKSTNZXVZAOHH-UHFFFAOYSA-N -1 0 273.289 -1.039 10 0 CAAERM CC(C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)[O-] ZINC000253614738 545525867 /nfs/dbraw/zinc/52/58/67/545525867.db2.gz ARPJJMSZXXSGRQ-OFPUPOEVSA-N -1 0 295.288 -3.352 10 0 CAAERM C[C@H](O)[C@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)[O-] ZINC000251026577 545547705 /nfs/dbraw/zinc/54/77/05/545547705.db2.gz GDOOYMHYDTYUPZ-RNJXMRFFSA-N -1 0 267.303 -1.081 10 0 CAAERM O=C([O-])CCC(=O)N1CCN2[C@H](CNS2(=O)=O)C1 ZINC000675075687 545558350 /nfs/dbraw/zinc/55/83/50/545558350.db2.gz UIOALWNBNSHOJO-SSDOTTSWSA-N -1 0 277.302 -1.788 10 0 CAAERM O=C([O-])CCC(=O)N1CCN2[C@@H](CNS2(=O)=O)C1 ZINC000675075689 545558516 /nfs/dbraw/zinc/55/85/16/545558516.db2.gz UIOALWNBNSHOJO-ZETCQYMHSA-N -1 0 277.302 -1.788 10 0 CAAERM CN(CC(=O)[O-])C(=O)NCCN1C(=O)CCC1=O ZINC000405300704 545560268 /nfs/dbraw/zinc/56/02/68/545560268.db2.gz SEVHVIVPIFGQQB-UHFFFAOYSA-N -1 0 257.246 -1.139 10 0 CAAERM NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000002047800 571682355 /nfs/dbraw/zinc/68/23/55/571682355.db2.gz QCWJKJLNCFEVPQ-WHFBIAKZSA-N -1 0 260.250 -2.976 10 0 endogenous,in-man CAAERM [NH3+][C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000003869945 560190605 /nfs/dbraw/zinc/19/06/05/560190605.db2.gz YMJBYRVFGYXULK-XKTQNOIPSA-N -1 0 259.151 -3.138 10 0 in-vitro,metabolite CAAERM Cc1cc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)no1 ZINC000004098995 560196352 /nfs/dbraw/zinc/19/63/52/560196352.db2.gz VYCMOHPABBFZCR-CRKKBNSPSA-N -1 0 275.213 -1.746 10 0 in-vitro CAAERM O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000004099160 560196527 /nfs/dbraw/zinc/19/65/27/560196527.db2.gz DDXCFDOPXBPUJC-SAYMMRJXSA-N -1 0 268.218 -3.752 10 0 in-vitro,metabolite CAAERM [NH3+][C@H](CCCNC(=O)C[P@@](=O)([O-])O)C(=O)[O-] ZINC000005975483 560204097 /nfs/dbraw/zinc/20/40/97/560204097.db2.gz FCIHAQFHXJOLIF-RXMQYKEDSA-N -1 0 254.179 -1.528 10 0 in-vitro,metabolite CAAERM [NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O ZINC000013551955 560219840 /nfs/dbraw/zinc/21/98/40/560219840.db2.gz XHMJOUIAFHJHBW-RXRWUWDJSA-N -1 0 259.151 -3.138 10 0 in-vitro CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000013541400 571703689 /nfs/dbraw/zinc/70/36/89/571703689.db2.gz HKTRDWYCAUTRRL-YUMQZZPRSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000033995506 571748611 /nfs/dbraw/zinc/74/86/11/571748611.db2.gz HKTRDWYCAUTRRL-HTQZYQBOSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM [NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000033995175 571748645 /nfs/dbraw/zinc/74/86/45/571748645.db2.gz MDCTVRUPVLZSPG-RQJHMYQMSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM [NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000033995177 571748935 /nfs/dbraw/zinc/74/89/35/571748935.db2.gz MDCTVRUPVLZSPG-RNFRBKRXSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM O=C([O-])[C@H]1CCCN1C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000017724922 567088641 /nfs/dbraw/zinc/08/86/41/567088641.db2.gz YQBZHRCTIWZMLW-QMGXLNLGSA-N -1 0 293.272 -3.502 10 0 CAAERM NC(=[NH2+])NCCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000001529628 571680104 /nfs/dbraw/zinc/68/01/04/571680104.db2.gz UMOXFSXIFQOWTD-LURJTMIESA-N -1 0 274.277 -1.316 10 0 endogenous,world CAAERM [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002583985 571682957 /nfs/dbraw/zinc/68/29/57/571682957.db2.gz ZSXJENBJGRHKIG-UWVGGRQHSA-N -1 0 268.269 -1.176 10 0 endogenous,in-man CAAERM O=C([O-])Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1 ZINC000030725535 571742196 /nfs/dbraw/zinc/74/21/96/571742196.db2.gz AHPWEWASPTZMEK-PEBGCTIMSA-N -1 0 258.230 -1.878 10 0 endogenous,in-man CAAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000032839129 571744800 /nfs/dbraw/zinc/74/48/00/571744800.db2.gz NRSOKLBABRGMGJ-RRKCRQDMSA-N -1 0 260.246 -1.775 10 0 endogenous,in-man CAAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000032839133 571744857 /nfs/dbraw/zinc/74/48/57/571744857.db2.gz NRSOKLBABRGMGJ-FSDSQADBSA-N -1 0 260.246 -1.775 10 0 endogenous,in-man CAAERM CSCC[C@@H](NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000040471335 571763100 /nfs/dbraw/zinc/76/31/00/571763100.db2.gz IQTUDDBANZYMAR-PHDIDXHHSA-N -1 0 263.319 -1.488 10 0 endogenous,in-man CAAERM O=C([O-])CC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040484032 571763171 /nfs/dbraw/zinc/76/31/71/571763171.db2.gz ZVPLGKIMIRTBMQ-VQVTYTSYSA-N -1 0 260.246 -1.857 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H](NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000040479091 571763202 /nfs/dbraw/zinc/76/32/02/571763202.db2.gz QCWJKJLNCFEVPQ-UHNVWZDZSA-N -1 0 260.250 -2.976 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000050027194 571766143 /nfs/dbraw/zinc/76/61/43/571766143.db2.gz MGHKSHCBDXNTHX-RITPCOANSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000050027554 571768459 /nfs/dbraw/zinc/76/84/59/571768459.db2.gz OWOFCNWTMWOOJJ-RITPCOANSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM NC(NCCC[C@@H]([NH3+])C(=O)[O-])=[NH+]P(=O)([O-])[O-] ZINC000001530093 574411190 /nfs/dbraw/zinc/41/11/90/574411190.db2.gz CCTIOCVIZPCTGO-SCSAIBSYSA-N -1 0 254.183 -1.615 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000004544971 574412327 /nfs/dbraw/zinc/41/23/27/574412327.db2.gz JBFYFLXEJFQWMU-NTSWFWBYSA-N -1 0 275.261 -1.987 10 0 endogenous,in-vitro CAAERM [NH3+][C@H](CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000035146937 574414303 /nfs/dbraw/zinc/41/43/03/574414303.db2.gz KABYBYFUSGXITA-RNFRBKRXSA-N -1 0 270.245 -1.676 10 0 endogenous,in-vitro CAAERM [NH3+][C@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000035146935 574414321 /nfs/dbraw/zinc/41/43/21/574414321.db2.gz KABYBYFUSGXITA-RQJHMYQMSA-N -1 0 270.245 -1.676 10 0 endogenous,in-vitro CAAERM [NH3+][C@H](CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000037246795 574414390 /nfs/dbraw/zinc/41/43/90/574414390.db2.gz PXVCMZCJAUJLJP-HTQZYQBOSA-N -1 0 284.272 -1.286 10 0 endogenous,in-vitro CAAERM O=C([O-])C1CC(O)(c2cn(CCOCCO)nn2)C1 ZINC000757122853 582108970 /nfs/dbraw/zinc/10/89/70/582108970.db2.gz LHFVBZREJPIPJO-UHFFFAOYSA-N -1 0 271.273 -1.031 10 0 CAAERM COC[C@H](O)Cn1cc(C2(O)CC(C(=O)[O-])C2)nn1 ZINC000757122630 582108991 /nfs/dbraw/zinc/10/89/91/582108991.db2.gz HWSBNAUHFPCWME-JKDSDDBFSA-N -1 0 271.273 -1.032 10 0 CAAERM CCNS(=O)(=O)CCNC(=O)N(C)CC(=O)[O-] ZINC000227400328 656309891 /nfs/dbraw/zinc/30/98/91/656309891.db2.gz ITNVHBMXVGUMTC-UHFFFAOYSA-N -1 0 267.307 -1.348 10 0 CAAERM CO[C@H]1CN(C(=O)Cn2cnnn2)[C@@](C)(C(=O)[O-])C1 ZINC000702752366 656741673 /nfs/dbraw/zinc/74/16/73/656741673.db2.gz HYDFHDAQWCLZHL-GMSGAONNSA-N -1 0 269.261 -1.236 10 0 CAAERM O=C([O-])[C@]1(CNC(=O)Cn2cnnn2)CCCOC1 ZINC000710424537 656794567 /nfs/dbraw/zinc/79/45/67/656794567.db2.gz CCQJTDMMOJSGEQ-JTQLQIEISA-N -1 0 269.261 -1.329 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CC(=O)[O-] ZINC000696825024 976826304 /nfs/dbraw/zinc/82/63/04/976826304.db2.gz UHYBRQTXWBSMJU-NTSWFWBYSA-N -1 0 251.260 -1.611 10 0 CAAERM CC(C)(CC(=O)[O-])NC(=O)CN1CCNCC1=O ZINC000706673975 977358136 /nfs/dbraw/zinc/35/81/36/977358136.db2.gz LGMMSQJUTDBCIU-UHFFFAOYSA-N -1 0 257.290 -1.212 10 0 CAAERM CN(C)C(=O)OCCNC(=O)c1cn(CC(=O)[O-])nn1 ZINC000689012349 954638993 /nfs/dbraw/zinc/63/89/93/954638993.db2.gz VJTINKLSPWCWMA-UHFFFAOYSA-N -1 0 285.260 -1.209 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NCCn1ccnn1 ZINC000689182429 954640431 /nfs/dbraw/zinc/64/04/31/954640431.db2.gz AZLFLTGOANYAKE-QMMMGPOBSA-N -1 0 289.317 -1.339 10 0 CAAERM CCNC(=O)[C@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689198338 954641812 /nfs/dbraw/zinc/64/18/12/954641812.db2.gz AGZZGQVDECQHFS-YUMQZZPRSA-N -1 0 293.345 -1.106 10 0 CAAERM CCNC(=O)[C@@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689198336 954642019 /nfs/dbraw/zinc/64/20/19/954642019.db2.gz AGZZGQVDECQHFS-SFYZADRCSA-N -1 0 293.345 -1.106 10 0 CAAERM Cn1cc(CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])nn1 ZINC000689196076 954642220 /nfs/dbraw/zinc/64/22/20/954642220.db2.gz MUQMDINXUONPHB-QMMMGPOBSA-N -1 0 289.317 -1.302 10 0 CAAERM CN(C)C(=O)CN(C)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199557 954643570 /nfs/dbraw/zinc/64/35/70/954643570.db2.gz JBPMYRFOZUSJBR-QMMMGPOBSA-N -1 0 293.345 -1.200 10 0 CAAERM CNC(=O)[C@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689201015 954643745 /nfs/dbraw/zinc/64/37/45/954643745.db2.gz JKFLLJWHYZWRMV-BQBZGAKWSA-N -1 0 279.318 -1.496 10 0 CAAERM CNC(=O)C[C@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199593 954643914 /nfs/dbraw/zinc/64/39/14/954643914.db2.gz CWSRVFOFHSSVBJ-YUMQZZPRSA-N -1 0 293.345 -1.106 10 0 CAAERM COC(=O)[C@@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689200354 954643955 /nfs/dbraw/zinc/64/39/55/954643955.db2.gz FQVAUWGQIWOOOF-RQJHMYQMSA-N -1 0 280.302 -1.069 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NC[C@]1(O)CCOC1 ZINC000689202076 954644036 /nfs/dbraw/zinc/64/40/36/954644036.db2.gz ZLGPZZFNERLPMH-WCBMZHEXSA-N -1 0 294.329 -1.479 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1 ZINC000689202592 954644947 /nfs/dbraw/zinc/64/49/47/954644947.db2.gz RJCLYJNKKHDMAW-BIIVOSGPSA-N -1 0 280.302 -2.182 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@H]1CCCNC1=O ZINC000689214106 954645006 /nfs/dbraw/zinc/64/50/06/954645006.db2.gz PIKQKXTXXNCKET-YUMQZZPRSA-N -1 0 291.329 -1.352 10 0 CAAERM C[C@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689202995 954645343 /nfs/dbraw/zinc/64/53/43/954645343.db2.gz VAZDXPFJDHXIJQ-RQJHMYQMSA-N -1 0 252.292 -1.249 10 0 CAAERM CC(=O)NCCN(C)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689211011 954645435 /nfs/dbraw/zinc/64/54/35/954645435.db2.gz HXCIAVYPVZKRDH-VIFPVBQESA-N -1 0 293.345 -1.152 10 0 CAAERM O=C(CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-])NC1CC1 ZINC000689212230 954645640 /nfs/dbraw/zinc/64/56/40/954645640.db2.gz AZFRHLTTXUWMDE-QMMMGPOBSA-N -1 0 291.329 -1.352 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N1C[C@H](CO)[C@H](O)C1 ZINC000689217832 954646694 /nfs/dbraw/zinc/64/66/94/954646694.db2.gz QRYLTZMCJRCTFP-HRDYMLBCSA-N -1 0 294.329 -1.935 10 0 CAAERM C[C@@H](O)CN(CCO)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689220938 954646842 /nfs/dbraw/zinc/64/68/42/954646842.db2.gz CBYAUUPSFRUALH-BDAKNGLRSA-N -1 0 296.345 -1.545 10 0 CAAERM C[C@H](O)CN(CCO)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689220953 954647046 /nfs/dbraw/zinc/64/70/46/954647046.db2.gz CBYAUUPSFRUALH-IUCAKERBSA-N -1 0 296.345 -1.545 10 0 CAAERM CNC(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689237836 954647926 /nfs/dbraw/zinc/64/79/26/954647926.db2.gz ZNFQXGUMJBOBMO-LURJTMIESA-N -1 0 265.291 -1.884 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)NC[C@@H]1CNC(=O)C1 ZINC000689229483 954648432 /nfs/dbraw/zinc/64/84/32/954648432.db2.gz ABUHFWGXVIXNHK-YUMQZZPRSA-N -1 0 291.329 -1.494 10 0 CAAERM CNC(=O)NCCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689238601 954649432 /nfs/dbraw/zinc/64/94/32/954649432.db2.gz DWHNVRPDGWMLPN-ZETCQYMHSA-N -1 0 294.333 -1.701 10 0 CAAERM CC[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)NC ZINC000689257475 954652039 /nfs/dbraw/zinc/65/20/39/954652039.db2.gz VQCONEAUJLYFSR-SFYZADRCSA-N -1 0 293.345 -1.106 10 0 CAAERM O=C([O-])C1(C(=O)N[C@@H]2CCC(=O)NC2=O)CCOCC1 ZINC000689293893 954653456 /nfs/dbraw/zinc/65/34/56/954653456.db2.gz YNHNBCHZJXWNMU-SSDOTTSWSA-N -1 0 284.268 -1.211 10 0 CAAERM O=C([O-])C1(C(=O)N[C@H]2CNC(=O)C2)CCOCC1 ZINC000689314937 954654660 /nfs/dbraw/zinc/65/46/60/954654660.db2.gz SDQGKKKSUBOZTC-SSDOTTSWSA-N -1 0 256.258 -1.128 10 0 CAAERM O=C([O-])C1(C(=O)N[C@@H]2CNC(=O)C2)CCOCC1 ZINC000689314941 954654701 /nfs/dbraw/zinc/65/47/01/954654701.db2.gz SDQGKKKSUBOZTC-ZETCQYMHSA-N -1 0 256.258 -1.128 10 0 CAAERM NC(=O)COCCNC(=O)C1(C(=O)[O-])CCOCC1 ZINC000689340376 954656474 /nfs/dbraw/zinc/65/64/74/954656474.db2.gz QBMRMGZOPHTQQW-UHFFFAOYSA-N -1 0 274.273 -1.514 10 0 CAAERM Cn1nnc(CNC(=O)C2(C(=O)[O-])CCOCC2)n1 ZINC000689344876 954656936 /nfs/dbraw/zinc/65/69/36/954656936.db2.gz JRRQXQWPIHFNIP-UHFFFAOYSA-N -1 0 269.261 -1.292 10 0 CAAERM CN(C(=O)[C@H]1CC(C(=O)[O-])=NO1)[C@H]1CCN(C)C1=O ZINC000690128228 954667463 /nfs/dbraw/zinc/66/74/63/954667463.db2.gz AEVQYIGKZIUWPW-JGVFFNPUSA-N -1 0 269.257 -1.095 10 0 CAAERM NC(=O)C[C@H]1CCN(C(=O)c2cn(CC(=O)[O-])nn2)C1 ZINC000690794827 954676957 /nfs/dbraw/zinc/67/69/57/954676957.db2.gz IXGIHOPBKGLCEX-SSDOTTSWSA-N -1 0 281.272 -1.300 10 0 CAAERM NC(=O)N[C@@H]1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690805838 954677157 /nfs/dbraw/zinc/67/71/57/954677157.db2.gz PHFMAIWMEBNGHC-IYSWYEEDSA-N -1 0 270.245 -1.515 10 0 CAAERM C[C@@H](CNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1)S(N)(=O)=O ZINC000692990484 954713506 /nfs/dbraw/zinc/71/35/06/954713506.db2.gz CHCUQPWFKYLYJN-ACZMJKKPSA-N -1 0 279.318 -1.174 10 0 CAAERM CN(C)S(=O)(=O)NCC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000693005577 954716306 /nfs/dbraw/zinc/71/63/06/954716306.db2.gz MHJYQUBCSYQLEA-LJGSYFOKSA-N -1 0 279.318 -1.638 10 0 CAAERM NS(=O)(=O)CCNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000693052821 954726019 /nfs/dbraw/zinc/72/60/19/954726019.db2.gz WSALENYKWKJPCG-IZLXSQMJSA-N -1 0 265.291 -1.563 10 0 CAAERM O=C(N[C@H]1C[C@@H](C(=O)[O-])C1)[C@@H]1CC(=O)NC(=O)N1 ZINC000693376967 954736325 /nfs/dbraw/zinc/73/63/25/954736325.db2.gz ZNQSMHZFHRNSKF-JKUQZMGJSA-N -1 0 255.230 -1.436 10 0 CAAERM NS(=O)(=O)CCCNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693417909 954742903 /nfs/dbraw/zinc/74/29/03/954742903.db2.gz XNDXTHBPOSPJND-KNVOCYPGSA-N -1 0 279.318 -1.173 10 0 CAAERM NC(=O)[C@@H]1CN(C(=O)CCC(=O)[O-])C[C@H]1C(N)=O ZINC000693448279 954751582 /nfs/dbraw/zinc/75/15/82/954751582.db2.gz ZLWYSXPCEIOAKA-PHDIDXHHSA-N -1 0 257.246 -2.104 10 0 CAAERM Cn1nnc(CNC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)n1 ZINC000693450464 954752499 /nfs/dbraw/zinc/75/24/99/954752499.db2.gz ZNRHTXGBZSPJQX-OLQVQODUSA-N -1 0 254.250 -1.128 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)N1C[C@@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000693460926 954754210 /nfs/dbraw/zinc/75/42/10/954754210.db2.gz IDGQQWORCAIXGR-KVQBGUIXSA-N -1 0 257.246 -2.248 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000693460921 954754853 /nfs/dbraw/zinc/75/48/53/954754853.db2.gz IDGQQWORCAIXGR-HCWXCVPCSA-N -1 0 257.246 -2.248 10 0 CAAERM O=C([O-])[C@]1(NC(=O)[C@@H]2CCCS2(=O)=O)CCOC1 ZINC000694622708 954779192 /nfs/dbraw/zinc/77/91/92/954779192.db2.gz OJASWQGPHMRVSL-XVKPBYJWSA-N -1 0 277.298 -1.077 10 0 CAAERM O=C([O-])[C@]1(NC(=O)[C@H]2CCCS2(=O)=O)CCOC1 ZINC000694622707 954780431 /nfs/dbraw/zinc/78/04/31/954780431.db2.gz OJASWQGPHMRVSL-XCBNKYQSSA-N -1 0 277.298 -1.077 10 0 CAAERM O=C([O-])C1=NO[C@@H](C(=O)N2CCC(CO)(CO)C2)C1 ZINC000694699285 954781543 /nfs/dbraw/zinc/78/15/43/954781543.db2.gz VMWKTXFPCUVQBD-MRVPVSSYSA-N -1 0 272.257 -1.581 10 0 CAAERM C[C@@H]1CO[C@@H](CO)CN1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694797827 954792967 /nfs/dbraw/zinc/79/29/67/954792967.db2.gz ZYWBQFXLMWABJJ-OPRDCNLKSA-N -1 0 272.301 -1.247 10 0 CAAERM C[C@@H]1CO[C@H](CO)CN1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694797829 954793232 /nfs/dbraw/zinc/79/32/32/954793232.db2.gz ZYWBQFXLMWABJJ-UTLUCORTSA-N -1 0 272.301 -1.247 10 0 CAAERM C[C@H]1C(=O)NCCN1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694802161 954795007 /nfs/dbraw/zinc/79/50/07/954795007.db2.gz DNBPJXSHMXHCML-YUMQZZPRSA-N -1 0 255.274 -1.508 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCN3C(=O)CC[C@H]3C2)C1=O ZINC000694804792 954795023 /nfs/dbraw/zinc/79/50/23/954795023.db2.gz VCIMSVHHMDTJJQ-UWVGGRQHSA-N -1 0 281.312 -1.022 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCNC(=O)CC2)C1=O ZINC000694807085 954795704 /nfs/dbraw/zinc/79/57/04/954795704.db2.gz GQKJNFAGXLRAPW-MRVPVSSYSA-N -1 0 255.274 -1.506 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCN3C(=O)CC[C@@H]3C2)C1=O ZINC000694804790 954795969 /nfs/dbraw/zinc/79/59/69/954795969.db2.gz VCIMSVHHMDTJJQ-NXEZZACHSA-N -1 0 281.312 -1.022 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N2CCOC[C@@H]2CCO)nn1 ZINC000694916819 954799504 /nfs/dbraw/zinc/79/95/04/954799504.db2.gz NWZMKXPCHKNYSN-QMMMGPOBSA-N -1 0 284.272 -1.414 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CC[C@H](O)[C@H](CO)C2)C1=O ZINC000694959577 954801708 /nfs/dbraw/zinc/80/17/08/954801708.db2.gz QFHCWZIOVKJWIA-GUBZILKMSA-N -1 0 272.301 -1.653 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CC[C@@H](O)[C@H](CO)C2)C1=O ZINC000694959582 954802094 /nfs/dbraw/zinc/80/20/94/954802094.db2.gz QFHCWZIOVKJWIA-LPEHRKFASA-N -1 0 272.301 -1.653 10 0 CAAERM O=C([O-])Cn1cc(C(=O)NCCN2CCC2)nn1 ZINC000697413045 954825735 /nfs/dbraw/zinc/82/57/35/954825735.db2.gz DFTISEKQUWIVBI-UHFFFAOYSA-N -1 0 253.262 -1.202 10 0 CAAERM CC[C@H](NC(=O)c1cn(CC(=O)[O-])nn1)C(=O)NC ZINC000697891981 954833988 /nfs/dbraw/zinc/83/39/88/954833988.db2.gz XHONZWTUYGGFOD-LURJTMIESA-N -1 0 269.261 -1.383 10 0 CAAERM CC[C@@H](NC(=O)c1cn(CC(=O)[O-])nn1)C(=O)NC ZINC000697891982 954834061 /nfs/dbraw/zinc/83/40/61/954834061.db2.gz XHONZWTUYGGFOD-ZCFIWIBFSA-N -1 0 269.261 -1.383 10 0 CAAERM C[C@@]1(CO)C[C@@H](O)CN1C(=O)c1cn(CC(=O)[O-])nn1 ZINC000698205831 954840615 /nfs/dbraw/zinc/84/06/15/954840615.db2.gz ZNTYDZIMHSNHRW-HQJQHLMTSA-N -1 0 284.272 -1.680 10 0 CAAERM C[C@]1(CO)C[C@H](O)CN1C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000698211242 954840762 /nfs/dbraw/zinc/84/07/62/954840762.db2.gz IJZMMXVFTIXFLS-GEOGLEFRSA-N -1 0 272.257 -1.440 10 0 CAAERM CN1CCOC[C@H]1CNC(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000700219901 954862748 /nfs/dbraw/zinc/86/27/48/954862748.db2.gz VTCALTNXHXHAPI-APPZFPTMSA-N -1 0 271.273 -1.337 10 0 CAAERM CN1CCOC[C@H]1CNC(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000700219909 954862767 /nfs/dbraw/zinc/86/27/67/954862767.db2.gz VTCALTNXHXHAPI-VXNVDRBHSA-N -1 0 271.273 -1.337 10 0 CAAERM CN1CCOC[C@@H]1CNC(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000700177910 954863021 /nfs/dbraw/zinc/86/30/21/954863021.db2.gz SSSNBMLZYQLBCY-UWVGGRQHSA-N -1 0 287.316 -1.188 10 0 CAAERM NC(=O)CN1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)CC1 ZINC000700776991 954873878 /nfs/dbraw/zinc/87/38/78/954873878.db2.gz MNRIDKHQQMOQSD-QMMMGPOBSA-N -1 0 284.272 -2.155 10 0 CAAERM NC(=O)CN1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)CC1 ZINC000700776987 954873994 /nfs/dbraw/zinc/87/39/94/954873994.db2.gz MNRIDKHQQMOQSD-MRVPVSSYSA-N -1 0 284.272 -2.155 10 0 CAAERM NC(=O)CN1CCC(N2C[C@H](C(=O)[O-])CC2=O)CC1 ZINC000701022485 954879870 /nfs/dbraw/zinc/87/98/70/954879870.db2.gz JNMJUOCEQSFULN-MRVPVSSYSA-N -1 0 269.301 -1.131 10 0 CAAERM CNS(=O)(=O)CCNC(=O)C1(C(=O)[O-])CCOCC1 ZINC000701744507 954887452 /nfs/dbraw/zinc/88/74/52/954887452.db2.gz GBPFUATXSAUADA-UHFFFAOYSA-N -1 0 294.329 -1.467 10 0 CAAERM COC[C@@H](CCO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000701901855 954891278 /nfs/dbraw/zinc/89/12/78/954891278.db2.gz MDGFWBDGNHAWOA-BDAKNGLRSA-N -1 0 296.345 -1.233 10 0 CAAERM COC[C@H](CCO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000701901858 954892050 /nfs/dbraw/zinc/89/20/50/954892050.db2.gz MDGFWBDGNHAWOA-IUCAKERBSA-N -1 0 296.345 -1.233 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C1 ZINC000702985857 954908141 /nfs/dbraw/zinc/90/81/41/954908141.db2.gz XFLPNGSXQIAVCQ-HTQZYQBOSA-N -1 0 276.314 -1.143 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)CSCC(=O)[O-])C1 ZINC000702970531 954909025 /nfs/dbraw/zinc/90/90/25/954909025.db2.gz BZWILBMZVGQDLK-UHFFFAOYSA-N -1 0 282.343 -1.436 10 0 CAAERM CN(C(=O)[C@@H]1CC(C(=O)[O-])=NO1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000703506476 954912714 /nfs/dbraw/zinc/91/27/14/954912714.db2.gz SVMKLCHJXCUANE-BBVRLYRLSA-N -1 0 269.257 -1.062 10 0 CAAERM CN1CCC[C@@H](NC(=O)c2cn(CC(=O)[O-])nn2)C1=O ZINC000704386129 954924702 /nfs/dbraw/zinc/92/47/02/954924702.db2.gz JZZBHZWYDJATNG-SSDOTTSWSA-N -1 0 281.272 -1.287 10 0 CAAERM O=C([O-])C1=NO[C@@H](C(=O)N2C[C@H](CO)[C@H](CO)C2)C1 ZINC000704418539 954924852 /nfs/dbraw/zinc/92/48/52/954924852.db2.gz DZLZREMAQRUJHJ-BKPPORCPSA-N -1 0 272.257 -1.725 10 0 CAAERM O=C([O-])C1=NO[C@@H](C(=O)N2C[C@@H](CO)[C@H](CO)C2)C1 ZINC000704414662 954924862 /nfs/dbraw/zinc/92/48/62/954924862.db2.gz DZLZREMAQRUJHJ-ACLDMZEESA-N -1 0 272.257 -1.725 10 0 CAAERM CN1CCC[C@@H](NC(=O)[C@H]2CC(C(=O)[O-])=NO2)C1=O ZINC000704388973 954925142 /nfs/dbraw/zinc/92/51/42/954925142.db2.gz WXZALXONUJCKOO-HTRCEHHLSA-N -1 0 269.257 -1.047 10 0 CAAERM O=C([O-])CS(=O)(=O)CCN1C[C@@H](CO)[C@H](CO)C1 ZINC000704481573 954927133 /nfs/dbraw/zinc/92/71/33/954927133.db2.gz PVGNIWQUGVRRKL-IUCAKERBSA-N -1 0 281.330 -1.982 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)N1CC(NS(C)(=O)=O)C1 ZINC000705754125 954939530 /nfs/dbraw/zinc/93/95/30/954939530.db2.gz HIBLXWHOXVIZAT-YFKPBYRVSA-N -1 0 250.276 -1.533 10 0 CAAERM C[C@@H](CNC(=O)N1CC[C@@H](S(N)(=O)=O)C1)C(=O)[O-] ZINC000707257378 954963535 /nfs/dbraw/zinc/96/35/35/954963535.db2.gz LBMMORXIAMJRMI-NKWVEPMBSA-N -1 0 279.318 -1.221 10 0 CAAERM C[C@@H]1CC(=O)NCCN1C(=O)c1cn(CC(=O)[O-])nn1 ZINC000707317841 954966386 /nfs/dbraw/zinc/96/63/86/954966386.db2.gz BTJMFVDVWOEQNB-SSDOTTSWSA-N -1 0 281.272 -1.287 10 0 CAAERM C[C@H]1CC(=O)NCCN1C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000707318356 954966446 /nfs/dbraw/zinc/96/64/46/954966446.db2.gz HDTQKRDDZAFXGH-POYBYMJQSA-N -1 0 269.257 -1.047 10 0 CAAERM C[C@@H]1CC(=O)NCCN1C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000707318357 954966505 /nfs/dbraw/zinc/96/65/05/954966505.db2.gz HDTQKRDDZAFXGH-SVRRBLITSA-N -1 0 269.257 -1.047 10 0 CAAERM C[C@H]1CN([C@@H]2CCN(CC(=O)[O-])C2=O)CCS1(=O)=O ZINC000707363851 954966798 /nfs/dbraw/zinc/96/67/98/954966798.db2.gz KCMCEJSLJZVHKL-DTWKUNHWSA-N -1 0 290.341 -1.209 10 0 CAAERM C[C@@H]1CC(=O)NCCN1C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000707318355 954967065 /nfs/dbraw/zinc/96/70/65/954967065.db2.gz HDTQKRDDZAFXGH-HTRCEHHLSA-N -1 0 269.257 -1.047 10 0 CAAERM CN(CCn1cnnc1)CCS(=O)(=O)CC(=O)[O-] ZINC000707466430 954972854 /nfs/dbraw/zinc/97/28/54/954972854.db2.gz LTDGABIXYMBPTM-UHFFFAOYSA-N -1 0 276.318 -1.291 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C1 ZINC000707481208 954973289 /nfs/dbraw/zinc/97/32/89/954973289.db2.gz KIXCPELHPSAAQP-GJMOJQLCSA-N -1 0 291.329 -1.078 10 0 CAAERM C[C@@H]1CN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)CCS1(=O)=O ZINC000707488169 954973475 /nfs/dbraw/zinc/97/34/75/954973475.db2.gz WWSZTNBXIHUXEY-SVRRBLITSA-N -1 0 290.297 -1.139 10 0 CAAERM C[N@H+](CCn1cnnc1)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000707468903 954973492 /nfs/dbraw/zinc/97/34/92/954973492.db2.gz KPVWVUFPKINYDM-SECBINFHSA-N -1 0 267.289 -1.105 10 0 CAAERM C[N@H+](CCn1cnnc1)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000707468906 954973708 /nfs/dbraw/zinc/97/37/08/954973708.db2.gz KPVWVUFPKINYDM-VIFPVBQESA-N -1 0 267.289 -1.105 10 0 CAAERM C[C@@H](CC(=O)[O-])NC(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000707497682 954974175 /nfs/dbraw/zinc/97/41/75/954974175.db2.gz PTSYZFCLWDWATQ-BQBZGAKWSA-N -1 0 279.318 -1.078 10 0 CAAERM CCN1CC[C@H](NC(=O)c2cn(CC(=O)[O-])nn2)C1=O ZINC000708647130 955001984 /nfs/dbraw/zinc/00/19/84/955001984.db2.gz LNQBVAXZDXNGDP-ZETCQYMHSA-N -1 0 281.272 -1.287 10 0 CAAERM CN(C(=O)[C@H]1CC(C(=O)[O-])=NO1)[C@@H]1COC[C@H]1O ZINC000708676715 955004660 /nfs/dbraw/zinc/00/46/60/955004660.db2.gz IKEBGUGAAVOLPA-BWZBUEFSSA-N -1 0 258.230 -1.566 10 0 CAAERM O=C([O-])COCC(=O)N1CCC[C@@H](CO)[C@H]1CO ZINC000710078432 955018033 /nfs/dbraw/zinc/01/80/33/955018033.db2.gz BJHBRYGOAMPATC-DTWKUNHWSA-N -1 0 261.274 -1.321 10 0 CAAERM CN1CC[C@@H]1CNC(=O)c1cn(CC(=O)[O-])nn1 ZINC000710127682 955018553 /nfs/dbraw/zinc/01/85/53/955018553.db2.gz NYEKDSRWKHRZTL-SSDOTTSWSA-N -1 0 253.262 -1.203 10 0 CAAERM O=C([O-])C1=NO[C@@H](C(=O)N2CCC[C@@H](CO)[C@H]2CO)C1 ZINC000710123766 955018980 /nfs/dbraw/zinc/01/89/80/955018980.db2.gz JQSWDFOESOPJHA-FXBDTBDDSA-N -1 0 286.284 -1.192 10 0 CAAERM O=C([O-])CN1CC[C@H]([N@H+]2CCC[C@@H](CO)[C@H]2CO)C1=O ZINC000710149344 955019510 /nfs/dbraw/zinc/01/95/10/955019510.db2.gz ROFFKYKKUOXCLH-GARJFASQSA-N -1 0 286.328 -1.263 10 0 CAAERM CN1CC[C@H]1CNC(=O)c1cn(CC(=O)[O-])nn1 ZINC000710127685 955019813 /nfs/dbraw/zinc/01/98/13/955019813.db2.gz NYEKDSRWKHRZTL-ZETCQYMHSA-N -1 0 253.262 -1.203 10 0 CAAERM Cn1cc(C(=O)NC[C@](C)(O)C(=O)[O-])n(C)c1=O ZINC000710394218 955024922 /nfs/dbraw/zinc/02/49/22/955024922.db2.gz IIWGGAOZDBLHFE-JTQLQIEISA-N -1 0 257.246 -1.711 10 0 CAAERM Cn1cc(C(=O)N[C@]2(C(=O)[O-])CCOC2)n(C)c1=O ZINC000710435074 955026765 /nfs/dbraw/zinc/02/67/65/955026765.db2.gz KYYLRKUEICQINF-LLVKDONJSA-N -1 0 269.257 -1.303 10 0 CAAERM O=C([O-])[C@H]1CN(C(=O)[C@H]2CCCS2(=O)=O)CCO1 ZINC000710668453 955030576 /nfs/dbraw/zinc/03/05/76/955030576.db2.gz ZSMLMYXSMPEVCO-HTQZYQBOSA-N -1 0 277.298 -1.124 10 0 CAAERM O=C([O-])[C@H]1CN(C(=O)[C@@H]2CCCS2(=O)=O)CCO1 ZINC000710668455 955030634 /nfs/dbraw/zinc/03/06/34/955030634.db2.gz ZSMLMYXSMPEVCO-SFYZADRCSA-N -1 0 277.298 -1.124 10 0 CAAERM O=C([O-])[C@@H]1CN(C(=O)[C@H]2CCCS2(=O)=O)CCO1 ZINC000710668454 955031215 /nfs/dbraw/zinc/03/12/15/955031215.db2.gz ZSMLMYXSMPEVCO-JGVFFNPUSA-N -1 0 277.298 -1.124 10 0 CAAERM O=C([O-])[C@@H]1CN(C(=O)[C@@H]2CCCS2(=O)=O)CCO1 ZINC000710668456 955031780 /nfs/dbraw/zinc/03/17/80/955031780.db2.gz ZSMLMYXSMPEVCO-YUMQZZPRSA-N -1 0 277.298 -1.124 10 0 CAAERM O=C([O-])C1=NO[C@@H](C(=O)N[C@@H]2COCC[C@H]2O)C1 ZINC000711029504 955034153 /nfs/dbraw/zinc/03/41/53/955034153.db2.gz RFZWJRMJQDFFDH-BWZBUEFSSA-N -1 0 258.230 -1.518 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N[C@@H]2COCC[C@H]2O)C1 ZINC000711004657 955034403 /nfs/dbraw/zinc/03/44/03/955034403.db2.gz RFZWJRMJQDFFDH-PRJMDXOYSA-N -1 0 258.230 -1.518 10 0 CAAERM COCC(COC)S(=O)(=O)NC[C@](C)(O)C(=O)[O-] ZINC000711187320 955035487 /nfs/dbraw/zinc/03/54/87/955035487.db2.gz BBNRVHAEWZAYLB-VIFPVBQESA-N -1 0 285.318 -1.597 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCO[C@H](C(=O)[O-])C1 ZINC000711285727 955036427 /nfs/dbraw/zinc/03/64/27/955036427.db2.gz HSZXMZAMVJGQLI-XHNCKOQMSA-N -1 0 279.314 -1.416 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(Cc2nnnn2C)CCO1 ZINC000711545320 955049288 /nfs/dbraw/zinc/04/92/88/955049288.db2.gz JVRQUPIPGHPFIR-SNVBAGLBSA-N -1 0 271.277 -1.488 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)c2cnn(C)n2)CCO1 ZINC000711558081 955053294 /nfs/dbraw/zinc/05/32/94/955053294.db2.gz UIFPVIWHCDNGLU-NSHDSACASA-N -1 0 284.272 -1.243 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)Cn2cncn2)CCO1 ZINC000711566734 955053886 /nfs/dbraw/zinc/05/38/86/955053886.db2.gz ZJIMRRIMLGHKIM-NSHDSACASA-N -1 0 284.272 -1.393 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)[C@@H]2CCC(=O)N2)CCO1 ZINC000711564586 955054425 /nfs/dbraw/zinc/05/44/25/955054425.db2.gz JKOWIIFHGYBWDV-UFBFGSQYSA-N -1 0 286.284 -1.406 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(S(C)(=O)=O)CCO1 ZINC000711572264 955054783 /nfs/dbraw/zinc/05/47/83/955054783.db2.gz WSCCKPNXTHYDTC-MRVPVSSYSA-N -1 0 253.276 -1.252 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)[C@@H]2CCC(=O)N2)CCO1 ZINC000711564583 955054905 /nfs/dbraw/zinc/05/49/05/955054905.db2.gz JKOWIIFHGYBWDV-QPUJVOFHSA-N -1 0 286.284 -1.406 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(CCOCCO)CCO1 ZINC000711580431 955055285 /nfs/dbraw/zinc/05/52/85/955055285.db2.gz MATYVSPTCXBNLZ-NSHDSACASA-N -1 0 263.290 -1.203 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(S(=O)(=O)NC2CC2)CCO1 ZINC000711583346 955056943 /nfs/dbraw/zinc/05/69/43/955056943.db2.gz UMPLNTTWAXWMNR-JTQLQIEISA-N -1 0 294.329 -1.215 10 0 CAAERM CCS(=O)(=O)NCCNC(=O)[C@@H](OC)C(=O)[O-] ZINC000713193481 955073233 /nfs/dbraw/zinc/07/32/33/955073233.db2.gz BBIBTDHNLBEAGL-ZCFIWIBFSA-N -1 0 268.291 -1.859 10 0 CAAERM CCS(=O)(=O)NCCNC(=O)[C@H](OC)C(=O)[O-] ZINC000713193476 955073092 /nfs/dbraw/zinc/07/30/92/955073092.db2.gz BBIBTDHNLBEAGL-LURJTMIESA-N -1 0 268.291 -1.859 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCC[C@@H](CO)[C@H]1CO ZINC000713204184 955076183 /nfs/dbraw/zinc/07/61/83/955076183.db2.gz HBXYIQDTSJIGKV-YIZRAAEISA-N -1 0 261.274 -1.322 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@@H]1CCC(=O)N(C)C1=O ZINC000713207008 955076726 /nfs/dbraw/zinc/07/67/26/955076726.db2.gz PFTWAEKVTTWLDL-IYSWYEEDSA-N -1 0 258.230 -1.650 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@H]1CCC(=O)N(C)C1=O ZINC000713207007 955077283 /nfs/dbraw/zinc/07/72/83/955077283.db2.gz PFTWAEKVTTWLDL-FSPLSTOPSA-N -1 0 258.230 -1.650 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCS(=O)(=O)CC1 ZINC000713214346 955078125 /nfs/dbraw/zinc/07/81/25/955078125.db2.gz CTCWOLAJCFVXRN-LURJTMIESA-N -1 0 251.260 -1.657 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@@H](C)CS(C)(=O)=O ZINC000713215466 955078853 /nfs/dbraw/zinc/07/88/53/955078853.db2.gz IEXASLNWOBIZRZ-NTSWFWBYSA-N -1 0 253.276 -1.365 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@@H](C)CS(C)(=O)=O ZINC000713215471 955078975 /nfs/dbraw/zinc/07/89/75/955078975.db2.gz IEXASLNWOBIZRZ-WDSKDSINSA-N -1 0 253.276 -1.365 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1CCCS1(=O)=O ZINC000713218394 955079726 /nfs/dbraw/zinc/07/97/26/955079726.db2.gz SWBACNXXGROMQP-BQBZGAKWSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1CCCS1(=O)=O ZINC000713218396 955079761 /nfs/dbraw/zinc/07/97/61/955079761.db2.gz SWBACNXXGROMQP-NKWVEPMBSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000713224355 955080893 /nfs/dbraw/zinc/08/08/93/955080893.db2.gz NFSQNCSMTDTUDH-HTQZYQBOSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCC[C@H](NS(C)(=O)=O)C1 ZINC000713224369 955081033 /nfs/dbraw/zinc/08/10/33/955081033.db2.gz NFSQNCSMTDTUDH-YUMQZZPRSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N(C)CCNS(C)(=O)=O ZINC000713245676 955085429 /nfs/dbraw/zinc/08/54/29/955085429.db2.gz OQNYQHSOPLRTNS-LURJTMIESA-N -1 0 268.291 -1.906 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000713250248 955086929 /nfs/dbraw/zinc/08/69/29/955086929.db2.gz GUJBNWQQVURWOT-YUMQZZPRSA-N -1 0 294.329 -1.374 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)CCC(=O)[O-])CC1 ZINC000713949184 955100132 /nfs/dbraw/zinc/10/01/32/955100132.db2.gz OHECAHHATOKHEH-UHFFFAOYSA-N -1 0 250.276 -1.212 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCC1(S(N)(=O)=O)CC1 ZINC000713987439 955100263 /nfs/dbraw/zinc/10/02/63/955100263.db2.gz GQJNJOAYYNPWHW-YFKPBYRVSA-N -1 0 266.275 -1.977 10 0 CAAERM COC(=O)C1(O)CN(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C1 ZINC000714452289 955105487 /nfs/dbraw/zinc/10/54/87/955105487.db2.gz YWKHMDKQORISNK-KNVOCYPGSA-N -1 0 272.257 -1.221 10 0 CAAERM COC(=O)C1(O)CN(C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C1 ZINC000714414861 955105882 /nfs/dbraw/zinc/10/58/82/955105882.db2.gz VNMMCUGLHQXMDQ-RNFRBKRXSA-N -1 0 257.242 -1.157 10 0 CAAERM COC(=O)C1(O)CN(C(=O)[C@@H]2CC[C@@H]2C(=O)[O-])C1 ZINC000714414862 955106656 /nfs/dbraw/zinc/10/66/56/955106656.db2.gz VNMMCUGLHQXMDQ-RQJHMYQMSA-N -1 0 257.242 -1.157 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])CC(=O)NC(N)=O ZINC000715776327 955118608 /nfs/dbraw/zinc/11/86/08/955118608.db2.gz DXALGVOEYIKDCE-UHFFFAOYSA-N -1 0 261.234 -1.869 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)CS(C)(=O)=O ZINC000715792078 955119535 /nfs/dbraw/zinc/11/95/35/955119535.db2.gz NXYZEZHMUZZSSN-UHFFFAOYSA-N -1 0 281.286 -1.493 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@H]1CCC(=O)N1 ZINC000715806432 955121497 /nfs/dbraw/zinc/12/14/97/955121497.db2.gz IGRPDKVEOQZJBL-SSDOTTSWSA-N -1 0 272.257 -1.259 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)CCCC(=O)[O-] ZINC000719735303 955171426 /nfs/dbraw/zinc/17/14/26/955171426.db2.gz KINWIRLIJIEHNE-UHFFFAOYSA-N -1 0 252.292 -1.012 10 0 CAAERM C[C@H](CNC(=O)N(C)CCS(N)(=O)=O)C(=O)[O-] ZINC000719722150 955171710 /nfs/dbraw/zinc/17/17/10/955171710.db2.gz DFEDXRAZGAYLOG-ZCFIWIBFSA-N -1 0 267.307 -1.363 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000719716522 955171824 /nfs/dbraw/zinc/17/18/24/955171824.db2.gz UQLHTLCRPWPCIV-ZCFIWIBFSA-N -1 0 279.274 -2.037 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@@]1(OC)CCS(=O)(=O)C1 ZINC000720863207 955183741 /nfs/dbraw/zinc/18/37/41/955183741.db2.gz SXLIEEBQAWBVDC-XCBNKYQSSA-N -1 0 295.313 -1.594 10 0 CAAERM CO[C@@]1(CNC(=O)NCCC(=O)[O-])CCS(=O)(=O)C1 ZINC000720915707 955183885 /nfs/dbraw/zinc/18/38/85/955183885.db2.gz IMLCCXJLEVQYOE-SNVBAGLBSA-N -1 0 294.329 -1.036 10 0 CAAERM CNC(=O)N1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)CC1 ZINC000721651762 955189582 /nfs/dbraw/zinc/18/95/82/955189582.db2.gz CXJOJMIIKNFAES-QMMMGPOBSA-N -1 0 284.272 -1.301 10 0 CAAERM O=C([O-])C(=O)NCCS(=O)(=O)N1CCCC1 ZINC000721945078 955192547 /nfs/dbraw/zinc/19/25/47/955192547.db2.gz ZDTMUOWMXLJUIJ-UHFFFAOYSA-N -1 0 250.276 -1.387 10 0 CAAERM Cn1ncc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)c1N ZINC000725163954 955215218 /nfs/dbraw/zinc/21/52/18/955215218.db2.gz XMNGDJFPLBBWPQ-SSDOTTSWSA-N -1 0 254.246 -1.072 10 0 CAAERM CN1CCN(C(=O)c2cn(CC(=O)[O-])nn2)CCC1=O ZINC000688974570 968888148 /nfs/dbraw/zinc/88/81/48/968888148.db2.gz YYPKQDRIMJWUPU-UHFFFAOYSA-N -1 0 281.272 -1.333 10 0 CAAERM CN(C)C(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199745 968890436 /nfs/dbraw/zinc/89/04/36/968890436.db2.gz DLSNHMWPWUHRMY-ZETCQYMHSA-N -1 0 279.318 -1.542 10 0 CAAERM COC(=O)NCCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689220126 968891606 /nfs/dbraw/zinc/89/16/06/968891606.db2.gz XUBUVNDSZRLAIO-ZETCQYMHSA-N -1 0 295.317 -1.274 10 0 CAAERM COC[C@@H](O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689222040 968891621 /nfs/dbraw/zinc/89/16/21/968891621.db2.gz HTGQXHCUJNSQMH-IUCAKERBSA-N -1 0 296.345 -1.233 10 0 CAAERM C[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(N)=O ZINC000689234864 968891975 /nfs/dbraw/zinc/89/19/75/968891975.db2.gz LSRHDBDYDUOLMG-RITPCOANSA-N -1 0 265.291 -1.756 10 0 CAAERM CN(CC(C)(CO)CO)C(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000689254138 968893458 /nfs/dbraw/zinc/89/34/58/968893458.db2.gz ZTJDGRYEIDMXQN-QMMMGPOBSA-N -1 0 274.273 -1.335 10 0 CAAERM NC(=O)C[C@@H]1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000690791899 968903790 /nfs/dbraw/zinc/90/37/90/968903790.db2.gz CKPJTGOGDWCFGY-POYBYMJQSA-N -1 0 269.257 -1.060 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)C2(C(=O)[O-])CCC2)C[C@H]1C(N)=O ZINC000693377453 968927738 /nfs/dbraw/zinc/92/77/38/968927738.db2.gz CRTNUHYKVFPIGG-KNVOCYPGSA-N -1 0 283.284 -1.714 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](NC(=O)N2C[C@H](O)[C@@H](CO)C2)C1 ZINC000693415164 968930278 /nfs/dbraw/zinc/93/02/78/968930278.db2.gz ITNAZIWTRTYQSY-HXFLIBJXSA-N -1 0 258.274 -1.156 10 0 CAAERM Cc1nn(CCS(=O)(=O)CC(=O)[O-])c(=O)o1 ZINC000693779373 968941491 /nfs/dbraw/zinc/94/14/91/968941491.db2.gz GUOIMZPKUINAKT-UHFFFAOYSA-N -1 0 250.232 -1.356 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCN3C(=O)NC[C@@H]3C2)C1=O ZINC000694765534 968947332 /nfs/dbraw/zinc/94/73/32/968947332.db2.gz MQYMHISIOLDHCT-RKDXNWHRSA-N -1 0 282.300 -1.619 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCN3C(=O)NC[C@@H]3C2)C1=O ZINC000694765524 968947685 /nfs/dbraw/zinc/94/76/85/968947685.db2.gz MQYMHISIOLDHCT-BDAKNGLRSA-N -1 0 282.300 -1.619 10 0 CAAERM C[C@@]1(C(N)=O)CC[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694797330 968951899 /nfs/dbraw/zinc/95/18/99/968951899.db2.gz XXYMSLMXIACBGW-PRHODGIISA-N -1 0 269.301 -1.131 10 0 CAAERM CCN(CC(=O)NC)[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694808841 968953700 /nfs/dbraw/zinc/95/37/00/968953700.db2.gz PZVSYOZBHQLBJF-MRVPVSSYSA-N -1 0 257.290 -1.260 10 0 CAAERM CCN(CC(=O)NC)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694808842 968953778 /nfs/dbraw/zinc/95/37/78/968953778.db2.gz PZVSYOZBHQLBJF-QMMMGPOBSA-N -1 0 257.290 -1.260 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCC(CO)(CO)C2)C1=O ZINC000694905014 968953835 /nfs/dbraw/zinc/95/38/35/968953835.db2.gz DXJNRSPUXRGNBH-SECBINFHSA-N -1 0 272.301 -1.651 10 0 CAAERM O=C([O-])COCC(=O)NCC1(CO)CCOCC1 ZINC000700859406 968984385 /nfs/dbraw/zinc/98/43/85/968984385.db2.gz ANMYAYMIAAGMMT-UHFFFAOYSA-N -1 0 261.274 -1.007 10 0 CAAERM O=C([O-])C(=O)N1CCN(C(=O)c2cccnn2)CC1 ZINC000701816913 968989627 /nfs/dbraw/zinc/98/96/27/968989627.db2.gz XXLFCNBXMHGLLS-UHFFFAOYSA-N -1 0 264.241 -1.154 10 0 CAAERM NC(=O)COCCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000701903831 968990584 /nfs/dbraw/zinc/99/05/84/968990584.db2.gz UPBSHZVMGRVQHK-ZETCQYMHSA-N -1 0 295.317 -2.128 10 0 CAAERM NS(=O)(=O)CCNC(=O)C1(C(=O)[O-])CCOCC1 ZINC000701898887 968991420 /nfs/dbraw/zinc/99/14/20/968991420.db2.gz RTGGQYCDXDQVPR-UHFFFAOYSA-N -1 0 280.302 -1.728 10 0 CAAERM Cn1nnnc1S[C@H]1CCN(CC(=O)[O-])C1=O ZINC000702221744 968992609 /nfs/dbraw/zinc/99/26/09/968992609.db2.gz XJTWFCWEIRROAY-YFKPBYRVSA-N -1 0 257.275 -1.012 10 0 CAAERM Cn1nnnc1S[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000702221742 968993051 /nfs/dbraw/zinc/99/30/51/968993051.db2.gz XJTWFCWEIRROAY-RXMQYKEDSA-N -1 0 257.275 -1.012 10 0 CAAERM O=C([O-])CS(=O)(=O)CCS(=O)(=O)[C@H]1CCOC1 ZINC000703092130 968997997 /nfs/dbraw/zinc/99/79/97/968997997.db2.gz MVUUIFIGOYCQQO-ZETCQYMHSA-N -1 0 286.327 -1.311 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)C2(C(=O)[O-])CC2)C1 ZINC000703007611 968998112 /nfs/dbraw/zinc/99/81/12/968998112.db2.gz FOJDRXPCIRJOIM-UHFFFAOYSA-N -1 0 262.287 -1.389 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C1 ZINC000703011611 968998442 /nfs/dbraw/zinc/99/84/42/968998442.db2.gz SEZXGWUECWWAOD-ZETCQYMHSA-N -1 0 291.285 -2.024 10 0 CAAERM C[C@@H]1CC(=O)NCCN1CCS(=O)(=O)CC(=O)[O-] ZINC000707298805 969021478 /nfs/dbraw/zinc/02/14/78/969021478.db2.gz RJRKPTUKGCSMKD-MRVPVSSYSA-N -1 0 278.330 -1.304 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000707482868 969025273 /nfs/dbraw/zinc/02/52/73/969025273.db2.gz STQUTBPFFORWRT-GJMOJQLCSA-N -1 0 276.314 -1.013 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N2CC(n3cncn3)C2)C1 ZINC000707483929 969025339 /nfs/dbraw/zinc/02/53/39/969025339.db2.gz ZYPRYUJKXKGWHZ-QMMMGPOBSA-N -1 0 265.229 -1.109 10 0 CAAERM NS(=O)(=O)C1CCN(C(=O)NCCC(=O)[O-])CC1 ZINC000707490012 969025712 /nfs/dbraw/zinc/02/57/12/969025712.db2.gz DKDVFUCOUTXKOH-UHFFFAOYSA-N -1 0 279.318 -1.076 10 0 CAAERM C[C@@H](C(=O)[O-])C(=O)N1CC[C@@H](S(N)(=O)=O)C1 ZINC000707488217 969025995 /nfs/dbraw/zinc/02/59/95/969025995.db2.gz XRFRHIBUACZBJP-PHDIDXHHSA-N -1 0 250.276 -1.404 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(CC(=O)NC(N)=O)CCO1 ZINC000711527946 969054238 /nfs/dbraw/zinc/05/42/38/969054238.db2.gz NUXQQUBUDLRRQM-SNVBAGLBSA-N -1 0 275.261 -2.017 10 0 CAAERM COC[C@]1(C(=O)[O-])CN([C@H]2CCNC2=O)CCO1 ZINC000711544722 969055930 /nfs/dbraw/zinc/05/59/30/969055930.db2.gz CROIXORIBOBGLS-KWQFWETISA-N -1 0 258.274 -1.323 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000713213966 969066539 /nfs/dbraw/zinc/06/65/39/969066539.db2.gz BFXVYAHHFKKUHC-BQBZGAKWSA-N -1 0 265.287 -1.363 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000713219333 969067674 /nfs/dbraw/zinc/06/76/74/969067674.db2.gz VSNPHAGVIKLLKC-RNFRBKRXSA-N -1 0 265.287 -1.269 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1 ZINC000713261995 969071586 /nfs/dbraw/zinc/07/15/86/969071586.db2.gz ZZWCBEZGEYXULX-HTQZYQBOSA-N -1 0 294.329 -1.516 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N[C@H]1C[C@H](S(C)(=O)=O)C1 ZINC000714252083 969076321 /nfs/dbraw/zinc/07/63/21/969076321.db2.gz RQNSVVLRISNHHT-FSDSQADBSA-N -1 0 265.287 -1.222 10 0 CAAERM CNC(=O)N1CCN(CCS(=O)(=O)CC(=O)[O-])CC1 ZINC000721695197 969116291 /nfs/dbraw/zinc/11/62/91/969116291.db2.gz HISIXRITTUBGNY-UHFFFAOYSA-N -1 0 293.345 -1.557 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1CCN(C)[C@@H](CO)C1 ZINC000687590399 976149889 /nfs/dbraw/zinc/14/98/89/976149889.db2.gz OJDFICOOLWNMRK-SECBINFHSA-N -1 0 295.361 -1.754 10 0 CAAERM CN1C[C@@H](CCNC(=O)N2CC(O)(C(=O)[O-])C2)CC1=O ZINC000687758435 976155344 /nfs/dbraw/zinc/15/53/44/976155344.db2.gz GIPDECXKZIEQNN-QMMMGPOBSA-N -1 0 285.300 -1.304 10 0 CAAERM CN1C[C@H](CCNC(=O)N2CC(O)(C(=O)[O-])C2)CC1=O ZINC000687758434 976155372 /nfs/dbraw/zinc/15/53/72/976155372.db2.gz GIPDECXKZIEQNN-MRVPVSSYSA-N -1 0 285.300 -1.304 10 0 CAAERM COCC(COC)S(=O)(=O)N(C)CC(=O)[O-] ZINC000688559060 976185186 /nfs/dbraw/zinc/18/51/86/976185186.db2.gz SIGCFOAFINEILG-UHFFFAOYSA-N -1 0 255.292 -1.006 10 0 CAAERM COCC(COC)S(=O)(=O)N1CC[C@@](O)(C(=O)[O-])C1 ZINC000688601725 976188831 /nfs/dbraw/zinc/18/88/31/976188831.db2.gz QZJLTADNLYBFRP-JTQLQIEISA-N -1 0 297.329 -1.501 10 0 CAAERM CN(C)C(=O)OCCNS(=O)(=O)N(C)CCC(=O)[O-] ZINC000688995585 976198333 /nfs/dbraw/zinc/19/83/33/976198333.db2.gz KFMBBJPTFJIEKM-UHFFFAOYSA-N -1 0 297.333 -1.075 10 0 CAAERM CN(Cc1cn(C)nn1)C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000689354836 976251364 /nfs/dbraw/zinc/25/13/64/976251364.db2.gz HKHSIJJMRWCFGL-UHFFFAOYSA-N -1 0 279.260 -1.237 10 0 CAAERM COC(=O)N(C)CCNC(=O)Cn1cc(C(=O)[O-])nn1 ZINC000689554442 976258726 /nfs/dbraw/zinc/25/87/26/976258726.db2.gz QGCQXXVHZDNRHV-UHFFFAOYSA-N -1 0 285.260 -1.209 10 0 CAAERM CN(CCNS(C)(=O)=O)C(=O)NCCOCC(=O)[O-] ZINC000689874625 976266143 /nfs/dbraw/zinc/26/61/43/976266143.db2.gz JGEBIGKHMBNVPT-UHFFFAOYSA-N -1 0 297.333 -1.722 10 0 CAAERM CN1C[C@H](CN2CCNC(=O)[C@H]2CC(=O)[O-])OC1=O ZINC000690403677 976289514 /nfs/dbraw/zinc/28/95/14/976289514.db2.gz NDLUJSSVZJCXOP-HTQZYQBOSA-N -1 0 271.273 -1.288 10 0 CAAERM CN1C[C@H](CN2CCNC(=O)[C@@H]2CC(=O)[O-])OC1=O ZINC000690403683 976289985 /nfs/dbraw/zinc/28/99/85/976289985.db2.gz NDLUJSSVZJCXOP-SFYZADRCSA-N -1 0 271.273 -1.288 10 0 CAAERM CS(=O)(=O)N1CC[C@@H](CNC(=O)CC(=O)[O-])C1 ZINC000690729469 976329924 /nfs/dbraw/zinc/32/99/24/976329924.db2.gz DIAJTXVMEXPXBC-ZETCQYMHSA-N -1 0 264.303 -1.141 10 0 CAAERM COC[C@@H](OC)C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000691110443 976347008 /nfs/dbraw/zinc/34/70/08/976347008.db2.gz HWHRWUOKVJAZPR-HTQZYQBOSA-N -1 0 274.273 -1.551 10 0 CAAERM COC[C@@H](OC)C(=O)N[C@H](CC(=O)OC)C(=O)[O-] ZINC000691147123 976348570 /nfs/dbraw/zinc/34/85/70/976348570.db2.gz BBHLOSKHIQKXQG-RNFRBKRXSA-N -1 0 263.246 -1.220 10 0 CAAERM O=C([O-])C[C@@H]1CS(=O)(=O)CCN1[C@@H]1CCNC1=O ZINC000691459036 976357723 /nfs/dbraw/zinc/35/77/23/976357723.db2.gz LSDYECZIWNKKGJ-HTQZYQBOSA-N -1 0 276.314 -1.551 10 0 CAAERM O=C([O-])C[C@H]1CS(=O)(=O)CCN1[C@@H]1CCNC1=O ZINC000691459038 976358016 /nfs/dbraw/zinc/35/80/16/976358016.db2.gz LSDYECZIWNKKGJ-JGVFFNPUSA-N -1 0 276.314 -1.551 10 0 CAAERM CN1C(=O)N=NC1CNS(=O)(=O)CCCC(=O)[O-] ZINC000692220487 976406407 /nfs/dbraw/zinc/40/64/07/976406407.db2.gz QQEBHJFNVISUAE-UHFFFAOYSA-N -1 0 278.290 -1.195 10 0 CAAERM COC[C@@]1(C(=O)[O-])CCCN1C(=O)Cn1cnnn1 ZINC000692338373 976425621 /nfs/dbraw/zinc/42/56/21/976425621.db2.gz ZVSMMRSRBORKOZ-SNVBAGLBSA-N -1 0 269.261 -1.235 10 0 CAAERM C/C(=C/CNC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-] ZINC000692488091 976506955 /nfs/dbraw/zinc/50/69/55/976506955.db2.gz NTYSHLOSLKFOEG-BAQGIRSFSA-N -1 0 281.268 -1.306 10 0 CAAERM O=C(CN1C(=O)CNC1=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000692993468 976555543 /nfs/dbraw/zinc/55/55/43/976555543.db2.gz MEMSBNRZRDEMCU-IZLXSQMJSA-N -1 0 255.230 -1.482 10 0 CAAERM CN(C(=O)CN1C(=O)CNC1=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693039145 976575425 /nfs/dbraw/zinc/57/54/25/976575425.db2.gz MWSCDGWVOVLRAJ-KNVOCYPGSA-N -1 0 269.257 -1.140 10 0 CAAERM O=C([O-])[C@H]1C[C@H](NC(=O)N2C[C@H](O)[C@@H](CO)C2)C1 ZINC000693039240 976575714 /nfs/dbraw/zinc/57/57/14/976575714.db2.gz ITNAZIWTRTYQSY-BGZDPUMWSA-N -1 0 258.274 -1.156 10 0 CAAERM CN(C)S(=O)(=O)NCC(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693044942 976580399 /nfs/dbraw/zinc/58/03/99/976580399.db2.gz PWAWURXRIWCNPE-OCAPTIKFSA-N -1 0 293.345 -1.296 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)CCCCC(=O)[O-])C[C@@H]1C(N)=O ZINC000693442666 976634719 /nfs/dbraw/zinc/63/47/19/976634719.db2.gz GSDIITHOYLETSN-YUMQZZPRSA-N -1 0 285.300 -1.323 10 0 CAAERM C[C@@H](CC(=O)[O-])CC(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000693447878 976636443 /nfs/dbraw/zinc/63/64/43/976636443.db2.gz YNZLXAQTYYZXKP-PRJMDXOYSA-N -1 0 285.300 -1.468 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN(C(=O)N[C@H]2CCNC2=O)C1 ZINC000693941823 976659156 /nfs/dbraw/zinc/65/91/56/976659156.db2.gz ZNSFCWOZJNUNOL-CSMHCCOUSA-N -1 0 271.273 -1.648 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCS1(=O)=O)C(=O)[O-] ZINC000694617084 976702314 /nfs/dbraw/zinc/70/23/14/976702314.db2.gz YEQIFCMWUXAGRN-VQVTYTSYSA-N -1 0 265.287 -1.486 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCS1(=O)=O ZINC000694623454 976704250 /nfs/dbraw/zinc/70/42/50/976704250.db2.gz RUOBJUMEFIMGQZ-BWZBUEFSSA-N -1 0 277.298 -1.390 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN(C(=O)[C@@H]2CCCS2(=O)=O)C1 ZINC000694676300 976709548 /nfs/dbraw/zinc/70/95/48/976709548.db2.gz BRCOYTPFCDKPDP-VGMNWLOBSA-N -1 0 291.325 -1.142 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN(C(=O)[C@@H]2CCCS2(=O)=O)C1 ZINC000694676295 976709862 /nfs/dbraw/zinc/70/98/62/976709862.db2.gz BRCOYTPFCDKPDP-HLTSFMKQSA-N -1 0 291.325 -1.142 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN(C(=O)[C@H]2CCCS2(=O)=O)C1 ZINC000694676298 976709999 /nfs/dbraw/zinc/70/99/99/976709999.db2.gz BRCOYTPFCDKPDP-IWSPIJDZSA-N -1 0 291.325 -1.142 10 0 CAAERM C[C@](CO)(NC(=O)[C@H]1CCCS1(=O)=O)C(=O)[O-] ZINC000694680025 976710059 /nfs/dbraw/zinc/71/00/59/976710059.db2.gz SUWYFEHWNACEBZ-HZGVNTEJSA-N -1 0 265.287 -1.485 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN(C(=O)[C@H]2CCCS2(=O)=O)C1 ZINC000694676297 976710369 /nfs/dbraw/zinc/71/03/69/976710369.db2.gz BRCOYTPFCDKPDP-HRDYMLBCSA-N -1 0 291.325 -1.142 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)[C@@H]1CCCS1(=O)=O ZINC000694695622 976711300 /nfs/dbraw/zinc/71/13/00/976711300.db2.gz ATSSNCVJSMFKGN-LURJTMIESA-N -1 0 278.286 -2.119 10 0 CAAERM O=C([O-])C1=CC[C@@H](NC(=O)CN2C(=O)CNC2=O)C1 ZINC000694987116 976764783 /nfs/dbraw/zinc/76/47/83/976764783.db2.gz VSZICBAOQMCVCU-SSDOTTSWSA-N -1 0 267.241 -1.172 10 0 CAAERM O=C([O-])C1=CC[C@@H](NC(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000694986845 976765039 /nfs/dbraw/zinc/76/50/39/976765039.db2.gz UKPBGGWZLWAXMC-RQJHMYQMSA-N -1 0 267.241 -1.126 10 0 CAAERM O=C([O-])C1=CC[C@H](NC(=O)[C@@H]2CC(=O)NC(=O)N2)C1 ZINC000694986844 976765357 /nfs/dbraw/zinc/76/53/57/976765357.db2.gz UKPBGGWZLWAXMC-BQBZGAKWSA-N -1 0 267.241 -1.126 10 0 CAAERM Cn1cc(CC(=O)NCC(=O)NCC(=O)[O-])cn1 ZINC000695018191 976767732 /nfs/dbraw/zinc/76/77/32/976767732.db2.gz NUTQBFJJMOKLNM-UHFFFAOYSA-N -1 0 254.246 -1.720 10 0 CAAERM O=C([O-])Cc1cn(CCN2CCCS2(=O)=O)nn1 ZINC000695204740 976786987 /nfs/dbraw/zinc/78/69/87/976786987.db2.gz KGTVFIFOLNXKBC-UHFFFAOYSA-N -1 0 274.302 -1.059 10 0 CAAERM Cn1ccc(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])n1 ZINC000695384899 976794048 /nfs/dbraw/zinc/79/40/48/976794048.db2.gz OUWPAIXBOFGXEH-VIFPVBQESA-N -1 0 280.284 -1.236 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CC(=O)[O-] ZINC000696825040 976827742 /nfs/dbraw/zinc/82/77/42/976827742.db2.gz UHYBRQTXWBSMJU-PHDIDXHHSA-N -1 0 251.260 -1.611 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCO[C@@H](CC(=O)[O-])C1 ZINC000696849909 976829778 /nfs/dbraw/zinc/82/97/78/976829778.db2.gz HRLNMRFNWOAJPE-LPEHRKFASA-N -1 0 293.341 -1.026 10 0 CAAERM Cn1nnc(C(=O)N2C[C@H](O)C[C@H](C(=O)[O-])C2)n1 ZINC000697224199 976832772 /nfs/dbraw/zinc/83/27/72/976832772.db2.gz YJHXFTFCKISYDH-NTSWFWBYSA-N -1 0 255.234 -1.882 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)c1nnn(C(C)(C)C)n1)C(=O)[O-] ZINC000697240916 976834577 /nfs/dbraw/zinc/83/45/77/976834577.db2.gz BEWGJHQYNQBQTI-RITPCOANSA-N -1 0 271.277 -1.008 10 0 CAAERM CC(C)(C)n1nnc(C(=O)NC[C@@](C)(O)C(=O)[O-])n1 ZINC000697241974 976835002 /nfs/dbraw/zinc/83/50/02/976835002.db2.gz IBWLPQAPPPKQPH-SNVBAGLBSA-N -1 0 271.277 -1.007 10 0 CAAERM C[C@@H](CNC(=O)NCCOCC(=O)[O-])S(C)(=O)=O ZINC000697565538 976848899 /nfs/dbraw/zinc/84/88/99/976848899.db2.gz VAZHIHRLYPETLF-ZETCQYMHSA-N -1 0 282.318 -1.180 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1C[C@@H](O)C[C@]1(C)CO ZINC000698180248 976881605 /nfs/dbraw/zinc/88/16/05/976881605.db2.gz CATPYQJTAQQECA-WCBMZHEXSA-N -1 0 296.345 -1.545 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](NC(=O)N2C[C@@H](O)C[C@H]2CO)C1 ZINC000698171674 976881831 /nfs/dbraw/zinc/88/18/31/976881831.db2.gz CVXYIHHKHXGXOX-KZVJFYERSA-N -1 0 258.274 -1.013 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1C[C@H](O)C[C@]1(C)CO ZINC000698180244 976881850 /nfs/dbraw/zinc/88/18/50/976881850.db2.gz CATPYQJTAQQECA-PSASIEDQSA-N -1 0 296.345 -1.545 10 0 CAAERM NS(=O)(=O)N1CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000698618434 976896594 /nfs/dbraw/zinc/89/65/94/976896594.db2.gz GGXHSDFLXSLAEI-JGVFFNPUSA-N -1 0 291.329 -1.509 10 0 CAAERM CN1CCN(C(=O)Cn2cc(C(=O)[O-])nn2)[C@@H](CO)C1 ZINC000699523500 976918608 /nfs/dbraw/zinc/91/86/08/976918608.db2.gz OEGLLFJHNPKKRS-MRVPVSSYSA-N -1 0 283.288 -1.889 10 0 CAAERM CC(C)(C)n1nnc(C(=O)N[C@](C)(CO)C(=O)[O-])n1 ZINC000700375809 976952954 /nfs/dbraw/zinc/95/29/54/976952954.db2.gz RAJWSVBKTMZLMJ-SNVBAGLBSA-N -1 0 271.277 -1.007 10 0 CAAERM NC(=O)CN1CCN(c2ncc(C(=O)[O-])cn2)CC1 ZINC000700826787 976981155 /nfs/dbraw/zinc/98/11/55/976981155.db2.gz NFINNGHVDCEFAI-UHFFFAOYSA-N -1 0 265.273 -1.218 10 0 CAAERM Cc1nnccc1C(=O)NCC(=O)NCC(=O)[O-] ZINC000701791219 977040312 /nfs/dbraw/zinc/04/03/12/977040312.db2.gz WRCWQPYPPARXIE-UHFFFAOYSA-N -1 0 252.230 -1.284 10 0 CAAERM CO[C@](C)(CO)CNS(=O)(=O)N(C)CCC(=O)[O-] ZINC000702456240 977086006 /nfs/dbraw/zinc/08/60/06/977086006.db2.gz JLNNGQGDDLFADZ-VIFPVBQESA-N -1 0 284.334 -1.375 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1CCCS1(=O)=O ZINC000702980740 977138359 /nfs/dbraw/zinc/13/83/59/977138359.db2.gz CIALMCRZMRSTOL-BIIVOSGPSA-N -1 0 277.298 -1.078 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1CCC(=O)NC1 ZINC000703012788 977143795 /nfs/dbraw/zinc/14/37/95/977143795.db2.gz WRVVNOCXQPVVIV-BKPPORCPSA-N -1 0 256.258 -1.129 10 0 CAAERM CS(=O)(=O)NC1CN(c2ccc(C(=O)[O-])nn2)C1 ZINC000703018005 977143894 /nfs/dbraw/zinc/14/38/94/977143894.db2.gz PGWFPPMSJKBMCL-UHFFFAOYSA-N -1 0 272.286 -1.087 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)c2cc(C(=O)[O-])no2)C1 ZINC000703018393 977143939 /nfs/dbraw/zinc/14/39/39/977143939.db2.gz UYHADBXOUOUBOA-UHFFFAOYSA-N -1 0 289.269 -1.254 10 0 CAAERM CS(=O)(=O)NC1CN(c2ncc(C(=O)[O-])cn2)C1 ZINC000703008128 977143955 /nfs/dbraw/zinc/14/39/55/977143955.db2.gz WIOGJZUMIVNNDP-UHFFFAOYSA-N -1 0 272.286 -1.087 10 0 CAAERM NC(=O)[C@@H]1CN(C(=O)C2(C(=O)[O-])CC2)C[C@H]1C(N)=O ZINC000703534051 977170535 /nfs/dbraw/zinc/17/05/35/977170535.db2.gz VLFHZYCGSJYUTB-PHDIDXHHSA-N -1 0 269.257 -2.104 10 0 CAAERM CO[C@]1(C(=O)[O-])CCN(C(=O)NCC(=O)N(C)C)C1 ZINC000704151741 977219776 /nfs/dbraw/zinc/21/97/76/977219776.db2.gz TWPRREDZWKCSEZ-LLVKDONJSA-N -1 0 273.289 -1.040 10 0 CAAERM NC(=O)CN1CCN(Cc2oncc2C(=O)[O-])CC1 ZINC000704327680 977229528 /nfs/dbraw/zinc/22/95/28/977229528.db2.gz BUZHXYAORATBAI-UHFFFAOYSA-N -1 0 268.273 -1.024 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N2C[C@@H](CO)[C@H](CO)C2)O1 ZINC000704419590 977233673 /nfs/dbraw/zinc/23/36/73/977233673.db2.gz LRWITPLVGFCVOY-QEYWKRMJSA-N -1 0 273.285 -1.322 10 0 CAAERM O=C([O-])CCCS(=O)(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000704445693 977234516 /nfs/dbraw/zinc/23/45/16/977234516.db2.gz DLYCXAOFOHXOLY-IUCAKERBSA-N -1 0 281.330 -1.286 10 0 CAAERM C[C@H](C(=O)NCCSCC(=O)[O-])N1CCNCC1=O ZINC000705737103 977291330 /nfs/dbraw/zinc/29/13/30/977291330.db2.gz COAJSWGGYGYOLN-MRVPVSSYSA-N -1 0 289.357 -1.259 10 0 CAAERM C[C@@H](CN(C)C(=O)[C@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705737050 977291479 /nfs/dbraw/zinc/29/14/79/977291479.db2.gz LPSIQDKICYNTNE-IUCAKERBSA-N -1 0 271.317 -1.014 10 0 CAAERM CC[C@@H](NC(=O)[C@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705752779 977291494 /nfs/dbraw/zinc/29/14/94/977291494.db2.gz MOBXXCIIVHFZDL-JGVFFNPUSA-N -1 0 257.290 -1.214 10 0 CAAERM C[C@H](C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1)N1CCNCC1=O ZINC000705737150 977291570 /nfs/dbraw/zinc/29/15/70/977291570.db2.gz DQYWMENWZHMMQG-HLTSFMKQSA-N -1 0 269.301 -1.214 10 0 CAAERM COC(=O)c1cc(NCC(=O)NCC(=O)[O-])ncn1 ZINC000705788337 977292437 /nfs/dbraw/zinc/29/24/37/977292437.db2.gz CFWXQKYTKXCAEF-UHFFFAOYSA-N -1 0 268.229 -1.124 10 0 CAAERM CC[C@@](C)(NC(=O)CN1CCNCC1=O)C(=O)[O-] ZINC000705887914 977299813 /nfs/dbraw/zinc/29/98/13/977299813.db2.gz OFZZTYASXAAEBQ-LLVKDONJSA-N -1 0 257.290 -1.212 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@H](C(=O)[O-])C1CC1 ZINC000705933518 977301678 /nfs/dbraw/zinc/30/16/78/977301678.db2.gz LWLUFLXFPOFJLP-JTQLQIEISA-N -1 0 255.274 -1.602 10 0 CAAERM CN(C(=O)CN1CCNCC1=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000705923898 977301894 /nfs/dbraw/zinc/30/18/94/977301894.db2.gz YWGSHYUFOHAGDK-DTORHVGOSA-N -1 0 269.301 -1.260 10 0 CAAERM C[C@@]1(C(=O)[O-])CCN(C(=O)CN2CCNCC2=O)C1 ZINC000705940371 977301942 /nfs/dbraw/zinc/30/19/42/977301942.db2.gz KSMDZBTULAURJX-GFCCVEGCSA-N -1 0 269.301 -1.259 10 0 CAAERM O=C([O-])[C@@H](CC(F)(F)F)NC(=O)CN1CCNCC1=O ZINC000705951634 977303258 /nfs/dbraw/zinc/30/32/58/977303258.db2.gz AUIMGTCLFQDRPB-ZCFIWIBFSA-N -1 0 297.233 -1.060 10 0 CAAERM O=C([O-])C[C@@H](NC(=O)CN1CCNCC1=O)C1CC1 ZINC000705946290 977303310 /nfs/dbraw/zinc/30/33/10/977303310.db2.gz PTQDOAIHTVGHBJ-SECBINFHSA-N -1 0 269.301 -1.212 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@]1(C(=O)[O-])CCOC1 ZINC000705977552 977304814 /nfs/dbraw/zinc/30/48/14/977304814.db2.gz AIZSPVGDDAICFE-LLVKDONJSA-N -1 0 271.273 -2.222 10 0 CAAERM Cn1c(=O)ccn(CC(=O)N2CC(O)(C(=O)[O-])C2)c1=O ZINC000706428073 977317581 /nfs/dbraw/zinc/31/75/81/977317581.db2.gz WYCXEGVOQGXXLY-UHFFFAOYSA-N -1 0 283.240 -2.795 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC000706436209 977319334 /nfs/dbraw/zinc/31/93/34/977319334.db2.gz KKJDSQQSWPGQNA-ZCFIWIBFSA-N -1 0 263.271 -1.921 10 0 CAAERM Cc1cc(=O)c(C(=O)N2CC(O)(C(=O)[O-])C2)c[nH]1 ZINC000706440627 977320449 /nfs/dbraw/zinc/32/04/49/977320449.db2.gz DGDJYGOWUONPFA-UHFFFAOYSA-N -1 0 252.226 -1.045 10 0 CAAERM COCCCS(=O)(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706446791 977323424 /nfs/dbraw/zinc/32/34/24/977323424.db2.gz MKSOCVDJUPESLQ-UHFFFAOYSA-N -1 0 253.276 -1.516 10 0 CAAERM CC(C)(C)C(=O)NCC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706451935 977326316 /nfs/dbraw/zinc/32/63/16/977326316.db2.gz OIGSLLLJYYIKSC-UHFFFAOYSA-N -1 0 258.274 -1.193 10 0 CAAERM CC(C)[C@H](NC(N)=O)C(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706452407 977326850 /nfs/dbraw/zinc/32/68/50/977326850.db2.gz RXSGMBLWEDEZQD-LURJTMIESA-N -1 0 259.262 -1.663 10 0 CAAERM O=C(CN1CC[C@@](O)(C(=O)[O-])C1)NC[C@H]1CCCO1 ZINC000706461002 977329000 /nfs/dbraw/zinc/32/90/00/977329000.db2.gz VXBFOVHNSRLVMQ-SKDRFNHKSA-N -1 0 272.301 -1.197 10 0 CAAERM CS(=O)(=O)CCCN1CC[C@](O)(C(=O)[O-])C1 ZINC000706478507 977337805 /nfs/dbraw/zinc/33/78/05/977337805.db2.gz COCDNVHGXOMOGK-SECBINFHSA-N -1 0 251.304 -1.058 10 0 CAAERM CS(=O)(=O)CCCN1CC[C@@](O)(C(=O)[O-])C1 ZINC000706478515 977337816 /nfs/dbraw/zinc/33/78/16/977337816.db2.gz COCDNVHGXOMOGK-VIFPVBQESA-N -1 0 251.304 -1.058 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)CCn2ccccc2=O)C1 ZINC000706478589 977338807 /nfs/dbraw/zinc/33/88/07/977338807.db2.gz CPFGXMAUEUFKCC-UHFFFAOYSA-N -1 0 266.253 -1.104 10 0 CAAERM Cn1ccc(CCNC(=O)N2CC(O)(C(=O)[O-])C2)n1 ZINC000706487414 977343951 /nfs/dbraw/zinc/34/39/51/977343951.db2.gz KJYHXHKDNMQSAB-UHFFFAOYSA-N -1 0 268.273 -1.197 10 0 CAAERM Cn1ccc(CNC(=O)N2CC(O)(C(=O)[O-])C2)n1 ZINC000706498880 977345844 /nfs/dbraw/zinc/34/58/44/977345844.db2.gz YADZYDLTVWNHHT-UHFFFAOYSA-N -1 0 254.246 -1.239 10 0 CAAERM Cn1ncc(CNC(=O)N2CC(O)(C(=O)[O-])C2)n1 ZINC000706516948 977347119 /nfs/dbraw/zinc/34/71/19/977347119.db2.gz JJBSDVXCOYQLFS-UHFFFAOYSA-N -1 0 255.234 -1.844 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCCc2nnc[nH]2)C1 ZINC000706511711 977347283 /nfs/dbraw/zinc/34/72/83/977347283.db2.gz UXJBQSYXYZHOJK-UHFFFAOYSA-N -1 0 269.261 -1.422 10 0 CAAERM CCS(=O)(=O)CCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706516829 977347539 /nfs/dbraw/zinc/34/75/39/977347539.db2.gz CAFZSDNRBDQSMC-UHFFFAOYSA-N -1 0 280.302 -1.738 10 0 CAAERM Cc1noc(CCNC(=O)N2CC(O)(C(=O)[O-])C2)n1 ZINC000706516798 977347543 /nfs/dbraw/zinc/34/75/43/977347543.db2.gz AKLGGWOQSYAONC-UHFFFAOYSA-N -1 0 270.245 -1.239 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCNC(=O)C2CC2)C1 ZINC000706533102 977349976 /nfs/dbraw/zinc/34/99/76/977349976.db2.gz KGDNBJZTXKBGAP-UHFFFAOYSA-N -1 0 271.273 -1.647 10 0 CAAERM C[C@@H](C(=O)NC1(CC(=O)[O-])CC1)N1CCNCC1=O ZINC000706609385 977356098 /nfs/dbraw/zinc/35/60/98/977356098.db2.gz URTXEPCXNHPWDZ-QMMMGPOBSA-N -1 0 269.301 -1.070 10 0 CAAERM O=C([O-])COCCNC(=O)N[C@@H]1CCOC[C@H]1O ZINC000706699345 977359367 /nfs/dbraw/zinc/35/93/67/977359367.db2.gz KEXFQBILWZSGGO-HTQZYQBOSA-N -1 0 262.262 -1.463 10 0 CAAERM O=C([O-])CCCS(=O)(=O)N[C@@H]1CCOC[C@H]1O ZINC000706758022 977360963 /nfs/dbraw/zinc/36/09/63/977360963.db2.gz NEIHAAPKDDPLTN-HTQZYQBOSA-N -1 0 267.303 -1.080 10 0 CAAERM NS(=O)(=O)[C@H]1CCCN(C(=O)COCC(=O)[O-])C1 ZINC000707246918 977379359 /nfs/dbraw/zinc/37/93/59/977379359.db2.gz PPQIOHISADIFKK-ZETCQYMHSA-N -1 0 280.302 -1.633 10 0 CAAERM NS(=O)(=O)[C@H]1CCCN(C(=O)CC(=O)[O-])C1 ZINC000707486005 977393678 /nfs/dbraw/zinc/39/36/78/977393678.db2.gz MTMYNQHZBHAVAD-LURJTMIESA-N -1 0 250.276 -1.259 10 0 CAAERM CC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000707991612 977409838 /nfs/dbraw/zinc/40/98/38/977409838.db2.gz GGDXZVUZJCCXKI-VGMNWLOBSA-N -1 0 258.274 -1.053 10 0 CAAERM CC(=O)N1CCC[C@H]1C(=O)N[C@@](C)(CO)C(=O)[O-] ZINC000708019512 977412478 /nfs/dbraw/zinc/41/24/78/977412478.db2.gz ARNJZPWJCBZPGP-KWQFWETISA-N -1 0 258.274 -1.051 10 0 CAAERM CC(=O)N1CCC[C@H]1C(=O)N[C@](C)(CO)C(=O)[O-] ZINC000708019502 977412561 /nfs/dbraw/zinc/41/25/61/977412561.db2.gz ARNJZPWJCBZPGP-GZMMTYOYSA-N -1 0 258.274 -1.051 10 0 CAAERM O=C([O-])[C@@H](CO)NS(=O)(=O)C1CCC(=O)CC1 ZINC000708207329 977417231 /nfs/dbraw/zinc/41/72/31/977417231.db2.gz ZXTMDIXFYNILNL-MRVPVSSYSA-N -1 0 265.287 -1.137 10 0 CAAERM O=C([O-])[C@H](CO)NS(=O)(=O)C1CCC(=O)CC1 ZINC000708207330 977417259 /nfs/dbraw/zinc/41/72/59/977417259.db2.gz ZXTMDIXFYNILNL-QMMMGPOBSA-N -1 0 265.287 -1.137 10 0 CAAERM Cn1cc(C(=O)N2CC[C@](O)(C(=O)[O-])C2)[nH]c1=O ZINC000708336504 977423801 /nfs/dbraw/zinc/42/38/01/977423801.db2.gz MJPQAAIYHSNDPG-SNVBAGLBSA-N -1 0 255.230 -1.213 10 0 CAAERM Cn1cc(C(=O)N2CC[C@@](O)(C(=O)[O-])C2)[nH]c1=O ZINC000708336503 977423833 /nfs/dbraw/zinc/42/38/33/977423833.db2.gz MJPQAAIYHSNDPG-JTQLQIEISA-N -1 0 255.230 -1.213 10 0 CAAERM Cn1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])[nH]c1=O ZINC000708375286 977424969 /nfs/dbraw/zinc/42/49/69/977424969.db2.gz FAYAYNRZRTWPTI-VDTYLAMSSA-N -1 0 255.230 -1.214 10 0 CAAERM O=C([O-])C[C@@H]1CS(=O)(=O)CCN1C[C@@H]1COCCO1 ZINC000708515335 977431020 /nfs/dbraw/zinc/43/10/20/977431020.db2.gz XSFVQJLPCKGBOB-NXEZZACHSA-N -1 0 293.341 -1.025 10 0 CAAERM O=C([O-])C[C@H]1CS(=O)(=O)CCN1C[C@@H]1COCCO1 ZINC000708515337 977431196 /nfs/dbraw/zinc/43/11/96/977431196.db2.gz XSFVQJLPCKGBOB-VHSXEESVSA-N -1 0 293.341 -1.025 10 0 CAAERM COC(=O)C[C@H](NC(=O)[C@H]1CCCC(=O)N1)C(=O)[O-] ZINC000709657350 977465796 /nfs/dbraw/zinc/46/57/96/977465796.db2.gz QJFSTXDTDXSZDG-RQJHMYQMSA-N -1 0 272.257 -1.212 10 0 CAAERM Cn1cc(C(=O)N[C@](C)(CO)C(=O)[O-])n(C)c1=O ZINC000710447658 977509028 /nfs/dbraw/zinc/50/90/28/977509028.db2.gz ZIPMLLGMSIUANY-SNVBAGLBSA-N -1 0 257.246 -1.711 10 0 CAAERM Cn1cc(C(=O)N2CCOC[C@H]2C(=O)[O-])n(C)c1=O ZINC000710444743 977509034 /nfs/dbraw/zinc/50/90/34/977509034.db2.gz HOPZZHAETNQEMH-QMMMGPOBSA-N -1 0 269.257 -1.351 10 0 CAAERM Cn1cc(C(=O)N2C[C@H](C(=O)[O-])C[C@H](O)C2)n(C)c1=O ZINC000710455105 977509962 /nfs/dbraw/zinc/50/99/62/977509962.db2.gz NUOBVCYDEVFJBN-SFYZADRCSA-N -1 0 283.284 -1.369 10 0 CAAERM Cn1cc(C(=O)N2C[C@H](O)C[C@H](C(=O)[O-])C2)n(C)c1=O ZINC000710455101 977510170 /nfs/dbraw/zinc/51/01/70/977510170.db2.gz NUOBVCYDEVFJBN-JGVFFNPUSA-N -1 0 283.284 -1.369 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N[C@@H]2COCC[C@H]2O)O1 ZINC000710845840 977525288 /nfs/dbraw/zinc/52/52/88/977525288.db2.gz GGWCZYSYXITHEU-BGZDPUMWSA-N -1 0 259.258 -1.115 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@](C)(CO)C(=O)[O-] ZINC000711263301 977532238 /nfs/dbraw/zinc/53/22/38/977532238.db2.gz WSVSWXXISUNHQB-SECBINFHSA-N -1 0 285.318 -1.597 10 0 CAAERM O=C([O-])COCC(=O)N1CCC(C(=O)NCCO)CC1 ZINC000712597744 977586330 /nfs/dbraw/zinc/58/63/30/977586330.db2.gz CFGPTESCGHNELQ-UHFFFAOYSA-N -1 0 288.300 -1.565 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N2C[C@H](O)[C@@H](CO)C2)C1 ZINC000712826851 977604601 /nfs/dbraw/zinc/60/46/01/977604601.db2.gz QUXNFUKYDGEYJZ-IMSYWVGJSA-N -1 0 293.341 -1.146 10 0 CAAERM CN(CC(N)=O)S(=O)(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000712846709 977610322 /nfs/dbraw/zinc/61/03/22/977610322.db2.gz CUFOMPOHQVXTNS-RQJHMYQMSA-N -1 0 264.303 -1.013 10 0 CAAERM NC(=O)C1CN(S(=O)(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1 ZINC000712864156 977614561 /nfs/dbraw/zinc/61/45/61/977614561.db2.gz PJDCNBJHDGNOMO-SVRRBLITSA-N -1 0 276.314 -1.013 10 0 CAAERM O=C(CN1C(=O)CNC1=O)N[C@H]1C[C@@H]2C[C@]2(C(=O)[O-])C1 ZINC000713061463 977630057 /nfs/dbraw/zinc/63/00/57/977630057.db2.gz ONQIVUTZBPGGGO-LTMDPNIMSA-N -1 0 281.268 -1.092 10 0 CAAERM O=C([O-])[C@@H]1CC(F)(F)CN1C(=O)Cn1cnnn1 ZINC000713546053 977646405 /nfs/dbraw/zinc/64/64/05/977646405.db2.gz VYVAGWKJMTYLLX-YFKPBYRVSA-N -1 0 261.188 -1.006 10 0 CAAERM COC(=O)C1(O)CN(c2ncc(C(=O)[O-])cn2)C1 ZINC000714472804 977674531 /nfs/dbraw/zinc/67/45/31/977674531.db2.gz ONXBBODXJMVEFY-UHFFFAOYSA-N -1 0 253.214 -1.101 10 0 CAAERM C[C@H](C(=O)NC[C@H]1C[C@H]1C(=O)[O-])N1CCNCC1=O ZINC000714815482 977680299 /nfs/dbraw/zinc/68/02/99/977680299.db2.gz YZFBMKTUBBOVJD-IWSPIJDZSA-N -1 0 269.301 -1.356 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)Cn1cncn1 ZINC000715104019 977690840 /nfs/dbraw/zinc/69/08/40/977690840.db2.gz OPDQGMZNGHCJRH-VXNVDRBHSA-N -1 0 254.246 -1.116 10 0 CAAERM CCNS(=O)(=O)CCNC(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715295101 977729110 /nfs/dbraw/zinc/72/91/10/977729110.db2.gz ICIJOLNLWSBXDY-HTQZYQBOSA-N -1 0 293.345 -1.054 10 0 CAAERM CN1CC(=O)N(CC(=O)NC[C@H]2C[C@H]2C(=O)[O-])C1=O ZINC000715303597 977733838 /nfs/dbraw/zinc/73/38/38/977733838.db2.gz OSFUVUVEISRBQQ-RNFRBKRXSA-N -1 0 269.257 -1.283 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@H](CO)[C@H](O)C1 ZINC000715514582 977762492 /nfs/dbraw/zinc/76/24/92/977762492.db2.gz SJIDNHLEURTQMZ-ZYUZMQFOSA-N -1 0 288.300 -1.529 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@H](O)[C@@H](CO)C1 ZINC000715514575 977762999 /nfs/dbraw/zinc/76/29/99/977762999.db2.gz SJIDNHLEURTQMZ-DOLQZWNJSA-N -1 0 288.300 -1.529 10 0 CAAERM CNC(=O)CNC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715533086 977765926 /nfs/dbraw/zinc/76/59/26/977765926.db2.gz QTBQWKPSJBLMIJ-HTRCEHHLSA-N -1 0 259.262 -1.479 10 0 CAAERM CCNC(=O)CNC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715563383 977770326 /nfs/dbraw/zinc/77/03/26/977770326.db2.gz CLYBVDVGSZFOEA-VXNVDRBHSA-N -1 0 273.289 -1.089 10 0 CAAERM CNC(=O)CCNC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715564569 977770987 /nfs/dbraw/zinc/77/09/87/977770987.db2.gz HYVZMUBCJBKXGR-VXNVDRBHSA-N -1 0 273.289 -1.089 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@@H](O)C[C@H]1CO ZINC000715571419 977772232 /nfs/dbraw/zinc/77/22/32/977772232.db2.gz LNEURCNVYMNLJA-XFWSIPNHSA-N -1 0 288.300 -1.387 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1C[C@H](O)C[C@H]1CO ZINC000715571410 977772470 /nfs/dbraw/zinc/77/24/70/977772470.db2.gz LNEURCNVYMNLJA-UTINFBMNSA-N -1 0 288.300 -1.387 10 0 CAAERM CN(CCC(N)=O)C(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715580027 977773568 /nfs/dbraw/zinc/77/35/68/977773568.db2.gz SNGWKWCBZIIESU-VXNVDRBHSA-N -1 0 273.289 -1.007 10 0 CAAERM CN(C)S(=O)(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000716223228 977820824 /nfs/dbraw/zinc/82/08/24/977820824.db2.gz PSDDWJSPNTWGBB-RNFRBKRXSA-N -1 0 252.292 -1.128 10 0 CAAERM O=C([O-])c1c[nH]nc1S(=O)(=O)NCC=CCO ZINC000717441704 977900161 /nfs/dbraw/zinc/90/01/61/977900161.db2.gz CTLHJXIDKXYWQC-OWOJBTEDSA-N -1 0 261.259 -1.065 10 0 CAAERM O=C([O-])c1c[nH]nc1S(=O)(=O)NCC1(CO)COC1 ZINC000717689004 977908168 /nfs/dbraw/zinc/90/81/68/977908168.db2.gz CCZIORXSCIUBGT-UHFFFAOYSA-N -1 0 291.285 -1.605 10 0 CAAERM O=C([O-])[C@@H](CO)NS(=O)(=O)c1ccns1 ZINC000717760232 977915564 /nfs/dbraw/zinc/91/55/64/977915564.db2.gz XDKZTUYFRUPTGD-SCSAIBSYSA-N -1 0 252.273 -1.133 10 0 CAAERM O=C([O-])CC1CC(NC(=O)CN2C(=O)CNC2=O)C1 ZINC000718025814 977930033 /nfs/dbraw/zinc/93/00/33/977930033.db2.gz YGACKHZIGAZXJJ-UHFFFAOYSA-N -1 0 269.257 -1.092 10 0 CAAERM CN(CCS(N)(=O)=O)c1nccc(C(=O)[O-])n1 ZINC000719726731 978014186 /nfs/dbraw/zinc/01/41/86/978014186.db2.gz GMNIPXKTYTYSPX-UHFFFAOYSA-N -1 0 260.275 -1.101 10 0 CAAERM Cn1cnc2c1ncnc2NCC(=O)NCC(=O)[O-] ZINC000720166655 978026607 /nfs/dbraw/zinc/02/66/07/978026607.db2.gz DFZUSBXAKLUSMG-UHFFFAOYSA-N -1 0 264.245 -1.024 10 0 CAAERM CNC(=O)CN(C/C=C(\C)C(=O)[O-])CC(=O)NC ZINC000720593583 978039770 /nfs/dbraw/zinc/03/97/70/978039770.db2.gz DQUHNPMARGWMKM-XBXARRHUSA-N -1 0 257.290 -1.189 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C/C(C)=C\C(=O)[O-] ZINC000720593631 978039784 /nfs/dbraw/zinc/03/97/84/978039784.db2.gz IRKOHWAVDRHOMW-YWEYNIOJSA-N -1 0 257.290 -1.189 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C/C(C)=C/C(=O)[O-] ZINC000720593630 978040166 /nfs/dbraw/zinc/04/01/66/978040166.db2.gz IRKOHWAVDRHOMW-XBXARRHUSA-N -1 0 257.290 -1.189 10 0 CAAERM O=C([O-])c1ccoc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1 ZINC000723226577 978174460 /nfs/dbraw/zinc/17/44/60/978174460.db2.gz YEPAMVRFRHBYQY-KNVOCYPGSA-N -1 0 277.254 -1.296 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N[C@@H]2CCOC[C@H]2O)C1 ZINC000723246453 978179742 /nfs/dbraw/zinc/17/97/42/978179742.db2.gz IXBMJHKGYJHUHT-BZNPZCIMSA-N -1 0 279.314 -1.081 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2C[C@H](CO)[C@H](CO)C2)C1 ZINC000723246822 978180073 /nfs/dbraw/zinc/18/00/73/978180073.db2.gz DZVKVJKKDLTMJA-BECAKDQMSA-N -1 0 293.341 -1.288 10 0 CAAERM CN([C@@H]1COC[C@H]1O)S(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723256298 978183726 /nfs/dbraw/zinc/18/37/26/978183726.db2.gz QOAFVHRKLVEUIZ-BZNPZCIMSA-N -1 0 279.314 -1.129 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)NC[C@]2(O)CCOC2)C1 ZINC000723265289 978189288 /nfs/dbraw/zinc/18/92/88/978189288.db2.gz QCYSEMXVBUXMBM-KHQFGBGNSA-N -1 0 279.314 -1.080 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](S(=O)(=O)N[C@@H]2CNC(=O)C2)C1 ZINC000723268214 978190284 /nfs/dbraw/zinc/19/02/84/978190284.db2.gz CTQVBIYHIZDZKU-LYFYHCNISA-N -1 0 262.287 -1.343 10 0 CAAERM C[C@@H]1CN(S(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC(=O)N1 ZINC000723270905 978191376 /nfs/dbraw/zinc/19/13/76/978191376.db2.gz GFKCINRWIIJGCA-PRJMDXOYSA-N -1 0 276.314 -1.000 10 0 CAAERM CC(=O)NCCNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723271321 978191574 /nfs/dbraw/zinc/19/15/74/978191574.db2.gz JSRJNXVXHCNNST-OCAPTIKFSA-N -1 0 264.303 -1.095 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CCS(=O)(=O)CC2)C1 ZINC000723281839 978195829 /nfs/dbraw/zinc/19/58/29/978195829.db2.gz HEMQKKJCLROUCC-OCAPTIKFSA-N -1 0 297.354 -1.090 10 0 CAAERM CO[C@@H]1CN(S(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C[C@H]1O ZINC000723281770 978195942 /nfs/dbraw/zinc/19/59/42/978195942.db2.gz FHPNARMBIJBNFR-BZNPZCIMSA-N -1 0 279.314 -1.129 10 0 CAAERM CN1CC[C@H](NS(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1=O ZINC000723283806 978198386 /nfs/dbraw/zinc/19/83/86/978198386.db2.gz MFDULNIILBMJBJ-RNJXMRFFSA-N -1 0 276.314 -1.000 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CCC(CO)(CO)C2)C1 ZINC000723287081 978198982 /nfs/dbraw/zinc/19/89/82/978198982.db2.gz UCIPWARFDMQZEW-DTORHVGOSA-N -1 0 293.341 -1.144 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CC[C@@H](O)[C@H](CO)C2)C1 ZINC000723286906 978199059 /nfs/dbraw/zinc/19/90/59/978199059.db2.gz NCFGTXUVSGIQOH-AXTSPUMRSA-N -1 0 293.341 -1.146 10 0 CAAERM CNC(=O)NCCNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723285599 978199220 /nfs/dbraw/zinc/19/92/20/978199220.db2.gz BLKDCXPYKPWOMM-KNVOCYPGSA-N -1 0 279.318 -1.302 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)NCCOCCO)C1 ZINC000723289629 978200264 /nfs/dbraw/zinc/20/02/64/978200264.db2.gz YMJSDZSVMHRXBQ-OCAPTIKFSA-N -1 0 267.303 -1.222 10 0 CAAERM COC(=O)C1(O)CN(c2nccc(C(=O)[O-])n2)C1 ZINC000723319501 978205431 /nfs/dbraw/zinc/20/54/31/978205431.db2.gz VPSXQQBCWBQLHV-UHFFFAOYSA-N -1 0 253.214 -1.101 10 0 CAAERM NC(=O)CN1CCN(c2nccc(C(=O)[O-])n2)CC1 ZINC000723339186 978208264 /nfs/dbraw/zinc/20/82/64/978208264.db2.gz ANKJYMKKVSNMOV-UHFFFAOYSA-N -1 0 265.273 -1.218 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NC[C@H]2C[C@@H]3COC[C@@H]3O2)C1 ZINC000724550499 978229720 /nfs/dbraw/zinc/22/97/20/978229720.db2.gz WYENFXMUBSQWCB-HLTSFMKQSA-N -1 0 286.284 -1.369 10 0 CAAERM Cn1ncc(C(=O)N2C[C@H](C(=O)[O-])C[C@H](O)C2)c1N ZINC000725145499 978254027 /nfs/dbraw/zinc/25/40/27/978254027.db2.gz DVOSTWXSMPGZRW-RQJHMYQMSA-N -1 0 268.273 -1.090 10 0 CAAERM Cn1ncc(C(=O)N[C@@]2(C(=O)[O-])CCOC2)c1N ZINC000725162547 978254933 /nfs/dbraw/zinc/25/49/33/978254933.db2.gz IFMOQCKVBIWNRF-JTQLQIEISA-N -1 0 254.246 -1.024 10 0 CAAERM Cn1nc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)cc1N ZINC000725185991 978255865 /nfs/dbraw/zinc/25/58/65/978255865.db2.gz BKFVSRXMXZPQJK-SSDOTTSWSA-N -1 0 254.246 -1.072 10 0 CAAERM Cn1ncc(C(=O)[O-])c1NC(=O)N[C@@H]1COC[C@@H]1O ZINC000725219016 978261947 /nfs/dbraw/zinc/26/19/47/978261947.db2.gz KJRDFQMKSMHUPW-RQJHMYQMSA-N -1 0 270.245 -1.001 10 0 CAAERM Cn1nc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1C(=O)[O-] ZINC000725224126 978270056 /nfs/dbraw/zinc/27/00/56/978270056.db2.gz KKSYPOFKCVVBBQ-BYPYZUCNSA-N -1 0 281.228 -1.345 10 0 CAAERM Cn1nc(NC(=O)N[C@@H]2COC[C@H]2O)cc1C(=O)[O-] ZINC000725224194 978271023 /nfs/dbraw/zinc/27/10/23/978271023.db2.gz JUUBYWZSHYGWSR-IYSWYEEDSA-N -1 0 270.245 -1.001 10 0 CAAERM Cn1nc(C(=O)[O-])cc1NC(=O)N1C[C@@H](O)[C@@H](O)C1 ZINC000725227191 978275474 /nfs/dbraw/zinc/27/54/74/978275474.db2.gz IISCZVGKDBBATM-KNVOCYPGSA-N -1 0 270.245 -1.312 10 0 CAAERM Cn1ncc(C(=O)[O-])c1NC(=O)N1C[C@H](O)[C@@H](CO)C1 ZINC000725231989 978282911 /nfs/dbraw/zinc/28/29/11/978282911.db2.gz DJXVBCIAMHTWBC-SVRRBLITSA-N -1 0 284.272 -1.065 10 0 CAAERM Cn1ncc(C(=O)[O-])c1NC(=O)N1C[C@H](O)[C@H](CO)C1 ZINC000725231991 978283007 /nfs/dbraw/zinc/28/30/07/978283007.db2.gz DJXVBCIAMHTWBC-XPUUQOCRSA-N -1 0 284.272 -1.065 10 0 CAAERM Cn1nc(C(=O)[O-])cc1NC(=O)N(CCO)CCO ZINC000725234327 978287033 /nfs/dbraw/zinc/28/70/33/978287033.db2.gz PIRCCUPJVHIDKX-UHFFFAOYSA-N -1 0 272.261 -1.063 10 0 CAAERM O=S(=O)([O-])O[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095591646 185013869 /nfs/dbraw/zinc/01/38/69/185013869.db2.gz VAJSTDNTPYUYRB-DVKNGEFBSA-N -1 0 259.236 -3.821 10 0 CAAERM C[C@@H]1C(=O)NCCCN1C(=O)Cn1[n-]c(=O)ccc1=O ZINC000188909389 230202660 /nfs/dbraw/zinc/20/26/60/230202660.db2.gz TYTZMESPHZCUKH-MRVPVSSYSA-N -1 0 280.284 -1.726 10 0 CAAERM CN(C)c1c(-c2nnn[n-]2)c(=O)n(C)c(=O)n1C ZINC000408494366 282274896 /nfs/dbraw/zinc/27/48/96/282274896.db2.gz GMRARGILIJTEKQ-UHFFFAOYSA-N -1 0 251.250 -1.670 10 0 CAAERM CN1C[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)[O-])O2)CC1=O ZINC000262306587 529820895 /nfs/dbraw/zinc/82/08/95/529820895.db2.gz OTXSKFQCNSEUKV-BIIVOSGPSA-N -1 0 256.258 -1.035 10 0 CAAERM C[C@H]1CN(C(=O)NCCS(N)(=O)=O)C[C@@H]1C(=O)[O-] ZINC000104212963 185933222 /nfs/dbraw/zinc/93/32/22/185933222.db2.gz XHBDBKQFWQUOLI-BQBZGAKWSA-N -1 0 279.318 -1.363 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)N[C@H]1CCC(=O)NC1 ZINC000104242628 185940751 /nfs/dbraw/zinc/94/07/51/185940751.db2.gz OJEKXGUWPSHGNF-RNJXMRFFSA-N -1 0 271.273 -1.506 10 0 CAAERM CS(=O)(=O)CC[S@](=O)CCn1cc(C(=O)[O-])nn1 ZINC000104331709 185972501 /nfs/dbraw/zinc/97/25/01/185972501.db2.gz KIZGZRLIIKRPGR-KRWDZBQOSA-N -1 0 295.342 -1.230 10 0 CAAERM NC(=O)CCNS(=O)(=O)c1ccc(C(=O)[O-])cn1 ZINC000104383813 185987836 /nfs/dbraw/zinc/98/78/36/185987836.db2.gz XEYKRRJDBOTQPF-UHFFFAOYSA-N -1 0 273.270 -1.067 10 0 CAAERM C[C@H](CN(C(N)=O)C(=O)[O-])N1CC(=O)NC(=O)C1 ZINC000090661098 180019436 /nfs/dbraw/zinc/01/94/36/180019436.db2.gz AYXVVBVFKWLKBF-RXMQYKEDSA-N -1 0 258.234 -1.608 10 0 CAAERM CC(=O)N[C@@H](CSCC(=O)NCCO)C(=O)[O-] ZINC000090759559 180036987 /nfs/dbraw/zinc/03/69/87/180036987.db2.gz KWFPSDLONXMOOT-ZETCQYMHSA-N -1 0 264.303 -1.583 10 0 CAAERM O=C([O-])C[NH+]1CCN(CCS(=O)(=O)[O-])CC1 ZINC000024869872 304067688 /nfs/dbraw/zinc/06/76/88/304067688.db2.gz FJYDNXQJMBMXBE-UHFFFAOYSA-N -1 0 252.292 -1.424 10 0 CAAERM Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)[O-])O2)c(=O)[nH]c1=O ZINC000001571625 372754623 /nfs/dbraw/zinc/75/46/23/372754623.db2.gz TURHENGAFSXIAQ-XVMARJQXSA-N -1 0 256.214 -1.422 10 0 CAAERM O=C([O-])[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O ZINC000001571791 372755073 /nfs/dbraw/zinc/75/50/73/372755073.db2.gz YALKLGGFZOUJBN-SOVPELCUSA-N -1 0 282.212 -2.177 10 0 in-vitro CAAERM O=C([O-])[C@H]1CCCN1C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015218630 372791359 /nfs/dbraw/zinc/79/13/59/372791359.db2.gz WDZMFMTVJVHSKA-LPZLMQDUSA-N -1 0 277.273 -2.663 10 0 in-vitro CAAERM O=S1(=O)C[C@H]2NC(=S)[N-]S(=O)(=O)[C@@H]2C1 ZINC000004226923 372770601 /nfs/dbraw/zinc/77/06/01/372770601.db2.gz MOYTUNLCXABLSG-QWWZWVQMSA-N -1 0 256.330 -2.041 10 0 CAAERM O=S(=O)([O-])CCOCCOCCOCCO ZINC000039591801 372804820 /nfs/dbraw/zinc/80/48/20/372804820.db2.gz PWODSFSRWAVESG-UHFFFAOYSA-N -1 0 258.292 -1.084 10 0 CAAERM Cc1n[nH]cc1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000037730394 372816724 /nfs/dbraw/zinc/81/67/24/372816724.db2.gz KDZPQJCBHWCJEN-IYSWYEEDSA-N -1 0 263.275 -1.170 10 0 CAAERM CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=S)[S-] ZINC000393653540 372862631 /nfs/dbraw/zinc/86/26/31/372862631.db2.gz IBVJFULICYLKCE-VZFHVOOUSA-N -1 0 271.360 -2.431 10 0 CAAERM Cc1ccc(S(=O)(=O)N2CCNC[C@H]2C(=O)[O-])nn1 ZINC000095069096 372890736 /nfs/dbraw/zinc/89/07/36/372890736.db2.gz BWUBWWSMIFEMIB-QMMMGPOBSA-N -1 0 286.313 -1.168 10 0 CAAERM Cc1ccc(S(=O)(=O)N2CCNC[C@@H]2C(=O)[O-])nn1 ZINC000095069095 372890893 /nfs/dbraw/zinc/89/08/93/372890893.db2.gz BWUBWWSMIFEMIB-MRVPVSSYSA-N -1 0 286.313 -1.168 10 0 CAAERM NS(=O)(=O)c1cc2c(=O)n(CC(=O)[O-])ncn2c1 ZINC000095884128 372892723 /nfs/dbraw/zinc/89/27/23/372892723.db2.gz LGAQUDZLVYFWIR-UHFFFAOYSA-N -1 0 272.242 -1.772 10 0 CAAERM O=C([O-])[C@H]1O[C@H](OC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000044021659 372895002 /nfs/dbraw/zinc/89/50/02/372895002.db2.gz RRZLIYOEGIYOQP-DXJNRASMSA-N -1 0 299.235 -1.869 10 0 CAAERM O=S(=O)([O-])C[C@H](O)CN(CO)C(CO)CO ZINC000087491354 372880671 /nfs/dbraw/zinc/88/06/71/372880671.db2.gz VTQNJICAQCLYFD-SSDOTTSWSA-N -1 0 259.280 -3.160 10 0 CAAERM CCN(C)S(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000309709174 284361666 /nfs/dbraw/zinc/36/16/66/284361666.db2.gz WMQAILCQLISLFB-NKWVEPMBSA-N -1 0 252.292 -1.297 10 0 CAAERM CCCNS(=O)(=O)N1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000643972013 372993685 /nfs/dbraw/zinc/99/36/85/372993685.db2.gz IIEGATWAHWPJRB-ZETCQYMHSA-N -1 0 289.317 -1.209 10 0 CAAERM CC(C)NS(=O)(=O)N1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643972251 372993720 /nfs/dbraw/zinc/99/37/20/372993720.db2.gz MOQXZNXCNJZLCZ-SSDOTTSWSA-N -1 0 289.317 -1.210 10 0 CAAERM CC(C)n1nnnc1CN1CCN(C(=O)C(=O)[O-])CC1 ZINC000580201621 373014945 /nfs/dbraw/zinc/01/49/45/373014945.db2.gz XHCQMGFIZJXRIF-UHFFFAOYSA-N -1 0 282.304 -1.017 10 0 CAAERM O=S1(=O)C[C@H](N(CCO)C(=S)[S-])[C@H](O)C1 ZINC000012173712 373053046 /nfs/dbraw/zinc/05/30/46/373053046.db2.gz VDIYBISQUWMHFW-NTSWFWBYSA-N -1 0 271.385 -1.347 10 0 CAAERM O=S(=O)([O-])OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000013538509 373219124 /nfs/dbraw/zinc/21/91/24/373219124.db2.gz OKUVUONOJCDUJY-SXUWKVJYSA-N -1 0 260.220 -3.394 10 0 in-vitro CAAERM O=C([O-])[C@@H]1CS[C@H](C[C@H](O)[C@@H](O)[C@@H](O)CO)N1 ZINC000247724332 373301591 /nfs/dbraw/zinc/30/15/91/373301591.db2.gz BRLZEMWHZAFPKC-QYYLWSOASA-N -1 0 267.303 -2.433 10 0 CAAERM C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000248287698 373301790 /nfs/dbraw/zinc/30/17/90/373301790.db2.gz GUBDMLZXXIDYSG-RWBPMGAUSA-N -1 0 267.303 -2.434 10 0 CAAERM CN1C(=S)[N-]S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004226978 373521966 /nfs/dbraw/zinc/52/19/66/373521966.db2.gz DLJSMXPNCRNUKQ-UHNVWZDZSA-N -1 0 270.357 -1.698 10 0 CAAERM CN1C(=O)[N-]S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000004226992 373522406 /nfs/dbraw/zinc/52/24/06/373522406.db2.gz FPNQBALSGNAZLE-RFZPGFLSSA-N -1 0 254.289 -1.863 10 0 CAAERM O=S(=O)([O-])N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000002558712 373589648 /nfs/dbraw/zinc/58/96/48/373589648.db2.gz PRDZVHCOEWJPOB-QYESYBIKSA-N -1 0 259.236 -3.821 10 0 CAAERM O=S(=O)([O-])OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000001529534 373594023 /nfs/dbraw/zinc/59/40/23/373594023.db2.gz OKUVUONOJCDUJY-QYESYBIKSA-N -1 0 260.220 -3.394 10 0 CAAERM CS(=O)(=O)CC[C@H](C(=O)[O-])N1C(=O)C=CC1=O ZINC000019413581 373623910 /nfs/dbraw/zinc/62/39/10/373623910.db2.gz YYNDITMIOYYROY-ZCFIWIBFSA-N -1 0 261.255 -1.201 10 0 CAAERM O=[P@]([O-])(O)C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000584607604 373657965 /nfs/dbraw/zinc/65/79/65/373657965.db2.gz SPMGFBFPGVDAAD-HYBKHIPXSA-N -1 0 258.163 -3.402 10 0 CAAERM CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[N-]C(=O)C(F)(F)F ZINC000584606592 373658498 /nfs/dbraw/zinc/65/84/98/373658498.db2.gz FCSFAAYDXNHLDC-GKHCUFPYSA-N -1 0 289.206 -1.881 10 0 CAAERM CS(=O)(=O)N1CC[C@@]2(C1)[C@@H](C(=O)[O-])CCS2(=O)=O ZINC000584621086 373658565 /nfs/dbraw/zinc/65/85/65/373658565.db2.gz QZRZIWMWKCJYIS-VXNVDRBHSA-N -1 0 297.354 -1.090 10 0 CAAERM O=C([N-][C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)C(F)(F)F ZINC000003646251 373601942 /nfs/dbraw/zinc/60/19/42/373601942.db2.gz ZXNYUXIMAXVSFN-QYESYBIKSA-N -1 0 275.179 -2.535 10 0 CAAERM O=C([O-])CCC(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584637237 373659987 /nfs/dbraw/zinc/65/99/87/373659987.db2.gz NIZOQUVDYJBSSF-ZHVGPZTNSA-N -1 0 294.256 -2.763 10 0 CAAERM O=C([O-])c1nc2c(O)nc(O)nc2n(CCO)c1=O ZINC000584659810 373660907 /nfs/dbraw/zinc/66/09/07/373660907.db2.gz XUNHMMXVGOIWQR-UHFFFAOYSA-N -1 0 268.185 -1.712 10 0 CAAERM [NH3+][C@@H](CSCS(=O)(=O)C[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000012153671 373663972 /nfs/dbraw/zinc/66/39/72/373663972.db2.gz FUSRIFABMMOUAA-CRCLSJGQSA-N -1 0 287.315 -2.051 10 0 CAAERM CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-] ZINC000006625387 373730454 /nfs/dbraw/zinc/73/04/54/373730454.db2.gz IBVJFULICYLKCE-BNHYGAARSA-N -1 0 271.360 -2.431 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000169722747 373763194 /nfs/dbraw/zinc/76/31/94/373763194.db2.gz PVJIKYBTTARCDP-JWKFFPHGSA-N -1 0 280.273 -1.942 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169722769 373763560 /nfs/dbraw/zinc/76/35/60/373763560.db2.gz PVJIKYBTTARCDP-MBSJRHIBSA-N -1 0 280.273 -1.942 10 0 CAAERM COC(=O)CCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000042534851 373798747 /nfs/dbraw/zinc/79/87/47/373798747.db2.gz JXEYGSSRKBMWFK-POYBYMJQSA-N -1 0 283.302 -1.307 10 0 CAAERM NC(=O)[C@@]1(O)CCCN(C(=O)NCCCC(=O)[O-])C1 ZINC000311809272 373958990 /nfs/dbraw/zinc/95/89/90/373958990.db2.gz GFIMGFXLIVEAIB-LLVKDONJSA-N -1 0 273.289 -1.127 10 0 CAAERM NC(=O)[C@]1(O)CCCN(C(=O)NCCCC(=O)[O-])C1 ZINC000311809279 373959078 /nfs/dbraw/zinc/95/90/78/373959078.db2.gz GFIMGFXLIVEAIB-NSHDSACASA-N -1 0 273.289 -1.127 10 0 CAAERM Cn1ccnc1S[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O ZINC000022062141 374026333 /nfs/dbraw/zinc/02/63/33/374026333.db2.gz KENJCTIXBHPRDX-SDBNBOCMSA-N -1 0 290.297 -1.596 10 0 CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)NCCS(=O)(=O)[O-] ZINC000083398038 374039802 /nfs/dbraw/zinc/03/98/02/374039802.db2.gz FZOTUKLXXDJLEN-YFKPBYRVSA-N -1 0 254.264 -1.818 10 0 CAAERM Nc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000106381104 374047762 /nfs/dbraw/zinc/04/77/62/374047762.db2.gz ZARKEMJKQOXOSQ-RACFRTOFSA-N -1 0 285.252 -1.460 10 0 CAAERM O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)N1 ZINC000106381289 374047864 /nfs/dbraw/zinc/04/78/64/374047864.db2.gz AGZXTDUDXXPCMJ-MLKOFDEISA-N -1 0 253.276 -2.823 10 0 CAAERM [NH3+][C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])[O-] ZINC000077293097 374074986 /nfs/dbraw/zinc/07/49/86/374074986.db2.gz YMJBYRVFGYXULK-HGVZOGFYSA-N -1 0 259.151 -3.138 10 0 in-vitro CAAERM [NH3+][C@@H]1[C@H](O)O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000003869798 374143358 /nfs/dbraw/zinc/14/33/58/374143358.db2.gz XHMJOUIAFHJHBW-HGVZOGFYSA-N -1 0 259.151 -3.138 10 0 CAAERM CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O ZINC000004096466 374145192 /nfs/dbraw/zinc/14/51/92/374145192.db2.gz JINJZWSZQKHCIP-CUZACWQJSA-N -1 0 291.256 -3.067 10 0 in-vivo CAAERM O=C([O-])C=Cc1cn([C@@H]2OC[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000004277217 374146809 /nfs/dbraw/zinc/14/68/09/374146809.db2.gz OKZXFIFRXLDNKI-MOHPGWDDSA-N -1 0 298.251 -1.867 10 0 CAAERM O=S1(=O)C[C@@H]2NC(=S)[N-]S(=O)(=O)[C@@H]2C1 ZINC000004226924 374146859 /nfs/dbraw/zinc/14/68/59/374146859.db2.gz MOYTUNLCXABLSG-IUYQGCFVSA-N -1 0 256.330 -2.041 10 0 CAAERM O=S1(=O)C[C@H]2[C@H](C1)NC(=S)[N-]S2(=O)=O ZINC000004226926 374147337 /nfs/dbraw/zinc/14/73/37/374147337.db2.gz MOYTUNLCXABLSG-IMJSIDKUSA-N -1 0 256.330 -2.041 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O[C@H](C)C(=O)[O-] ZINC000071755825 374200259 /nfs/dbraw/zinc/20/02/59/374200259.db2.gz MNLRQHMNZILYPY-CXVHQPDTSA-N -1 0 293.272 -2.580 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O[C@H](C)C(=O)[O-] ZINC000071755837 374200368 /nfs/dbraw/zinc/20/03/68/374200368.db2.gz MNLRQHMNZILYPY-FDLGGDHWSA-N -1 0 293.272 -2.580 10 0 CAAERM O=C([O-])[C@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015218624 304187409 /nfs/dbraw/zinc/18/74/09/304187409.db2.gz WDZMFMTVJVHSKA-CDDJKKQXSA-N -1 0 277.273 -2.663 10 0 in-vitro CAAERM O=C([O-])C1=C[C@H](O)[C@H](O)[C@H]([C@H](O)[C@@H](O)CO)O1 ZINC000255980130 189998673 /nfs/dbraw/zinc/99/86/73/189998673.db2.gz IZHMZNLAOQHCDZ-HEKGIWGWSA-N -1 0 250.203 -3.210 10 0 CAAERM O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000088462830 304220126 /nfs/dbraw/zinc/22/01/26/304220126.db2.gz FKCRAVPPBFWEJD-PXBUCIJWSA-N -1 0 288.212 -3.154 10 0 CAAERM Cc1c(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)cnn1C ZINC000291932370 252087395 /nfs/dbraw/zinc/08/73/95/252087395.db2.gz WROJGILRVNUBHL-HTRCEHHLSA-N -1 0 277.302 -1.159 10 0 CAAERM COCCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000071235017 252077703 /nfs/dbraw/zinc/07/77/03/252077703.db2.gz BPTIBJPEZPDHAQ-YUMQZZPRSA-N -1 0 267.303 -1.128 10 0 CAAERM COCCCS(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000071234343 252077799 /nfs/dbraw/zinc/07/77/99/252077799.db2.gz BPTIBJPEZPDHAQ-JGVFFNPUSA-N -1 0 267.303 -1.128 10 0 CAAERM O=C([O-])[C@H](NC(=O)Cn1cnnn1)[C@H]1CCCOC1 ZINC000262833990 252080189 /nfs/dbraw/zinc/08/01/89/252080189.db2.gz RHKKPUZCJXTPQA-IONNQARKSA-N -1 0 269.261 -1.331 10 0 CAAERM COCCCN1CCN(CC(=O)[O-])S1(=O)=O ZINC000077434533 184591492 /nfs/dbraw/zinc/59/14/92/184591492.db2.gz FYDMVHFXUMXHFL-UHFFFAOYSA-N -1 0 252.292 -1.030 10 0 CAAERM COCCN1CCN(CCC(=O)[O-])S1(=O)=O ZINC000077434532 184591276 /nfs/dbraw/zinc/59/12/76/184591276.db2.gz PBKFUPDTWUYKAY-UHFFFAOYSA-N -1 0 252.292 -1.030 10 0 CAAERM O=C([N-]S(=O)(=O)c1cnc2n1CCC2)[C@@H]1CNC(=O)C1 ZINC000408011921 252213255 /nfs/dbraw/zinc/21/32/55/252213255.db2.gz WPHCAVRVTPKPOS-ZETCQYMHSA-N -1 0 298.324 -1.230 10 0 CAAERM O=C([N-]S(=O)(=O)c1cnc2n1CCC2)[C@H]1CNC(=O)C1 ZINC000408011920 252213736 /nfs/dbraw/zinc/21/37/36/252213736.db2.gz WPHCAVRVTPKPOS-SSDOTTSWSA-N -1 0 298.324 -1.230 10 0 CAAERM Cn1ccc(CC(=O)[N-]S(=O)(=O)C2COC2)n1 ZINC000408482210 252242924 /nfs/dbraw/zinc/24/29/24/252242924.db2.gz ZJRABXNZPLHXTN-UHFFFAOYSA-N -1 0 259.287 -1.193 10 0 CAAERM O=C([N-]S(=O)(=O)[C@@H]1CCOC1)[C@@H]1CNC(=O)C1 ZINC000408385485 252238423 /nfs/dbraw/zinc/23/84/23/252238423.db2.gz LRVNBWKAIVSNLL-NKWVEPMBSA-N -1 0 262.287 -1.643 10 0 CAAERM O=C([N-]S(=O)(=O)[C@@H]1CCOC1)[C@H]1CNC(=O)C1 ZINC000408385486 252238597 /nfs/dbraw/zinc/23/85/97/252238597.db2.gz LRVNBWKAIVSNLL-RNFRBKRXSA-N -1 0 262.287 -1.643 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@H]1CCCO1)[C@@H]1CNC(=O)C1 ZINC000408434593 252239954 /nfs/dbraw/zinc/23/99/54/252239954.db2.gz ZESASTNEJROACL-JGVFFNPUSA-N -1 0 276.314 -1.253 10 0 CAAERM O=C(C[C@@H]1CCCC(=O)N1)[N-]S(=O)(=O)C1COC1 ZINC000408475151 252242788 /nfs/dbraw/zinc/24/27/88/252242788.db2.gz BYJQFMYOEAKKJU-ZETCQYMHSA-N -1 0 276.314 -1.110 10 0 CAAERM CCN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408476285 252242253 /nfs/dbraw/zinc/24/22/53/252242253.db2.gz KRNRUUBMQZRTBS-VIFPVBQESA-N -1 0 278.330 -1.448 10 0 CAAERM Cn1cc(C(=O)[N-]S(=O)(=O)C2COC2)ccc1=O ZINC000408481130 252242937 /nfs/dbraw/zinc/24/29/37/252242937.db2.gz XQQXVPNYRLRITH-UHFFFAOYSA-N -1 0 272.282 -1.156 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCOC1 ZINC000408214292 252228359 /nfs/dbraw/zinc/22/83/59/252228359.db2.gz MJJIMJIUZWBUCE-RKDXNWHRSA-N -1 0 278.330 -1.448 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)Cc1ccon1 ZINC000408205303 252228512 /nfs/dbraw/zinc/22/85/12/252228512.db2.gz JYZNLERKQMHPFI-VIFPVBQESA-N -1 0 289.313 -1.049 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)Cc1ccon1 ZINC000408205300 252228873 /nfs/dbraw/zinc/22/88/73/252228873.db2.gz JYZNLERKQMHPFI-SECBINFHSA-N -1 0 289.313 -1.049 10 0 CAAERM Cn1nccc1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1C ZINC000408217959 252229025 /nfs/dbraw/zinc/22/90/25/252229025.db2.gz OCMSKNFDIXKNRK-QMMMGPOBSA-N -1 0 288.329 -1.444 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@H]1CCCOC1)[C@@H]1CNC(=O)C1 ZINC000408253619 252230410 /nfs/dbraw/zinc/23/04/10/252230410.db2.gz ILZWTRIROWQJQJ-IUCAKERBSA-N -1 0 290.341 -1.005 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@H]1CCCOC1)[C@H]1CNC(=O)C1 ZINC000408253618 252230666 /nfs/dbraw/zinc/23/06/66/252230666.db2.gz ILZWTRIROWQJQJ-DTWKUNHWSA-N -1 0 290.341 -1.005 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@@H]1CCCOC1)[C@@H]1CNC(=O)C1 ZINC000408253617 252230719 /nfs/dbraw/zinc/23/07/19/252230719.db2.gz ILZWTRIROWQJQJ-BDAKNGLRSA-N -1 0 290.341 -1.005 10 0 CAAERM CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2COC2)C1 ZINC000408476728 252242396 /nfs/dbraw/zinc/24/23/96/252242396.db2.gz MLFMZTVTMLZRQC-UHFFFAOYSA-N -1 0 262.287 -1.691 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000408481850 252243188 /nfs/dbraw/zinc/24/31/88/252243188.db2.gz YXJAXXOCQGGZRX-SSDOTTSWSA-N -1 0 288.325 -1.158 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408475734 252243358 /nfs/dbraw/zinc/24/33/58/252243358.db2.gz GWWRRIGKACLPHX-QMMMGPOBSA-N -1 0 264.303 -1.838 10 0 CAAERM CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCOC1 ZINC000408497441 252243464 /nfs/dbraw/zinc/24/34/64/252243464.db2.gz JHYZPSRAYXZWHY-HRDYMLBCSA-N -1 0 290.341 -1.054 10 0 CAAERM COC(=O)[C@@H]1C[C@H]1C(=O)NCCCc1n[nH]c(=O)[n-]1 ZINC000176271499 533071289 /nfs/dbraw/zinc/07/12/89/533071289.db2.gz XGVAMLAVFVIYLF-RNFRBKRXSA-N -1 0 268.273 -1.044 10 0 CAAERM C[C@H]1CC(=O)NCCN1C(=O)Cn1[n-]c(=O)ccc1=O ZINC000377887315 299704400 /nfs/dbraw/zinc/70/44/00/299704400.db2.gz JNJJRLFEYRNOMZ-QMMMGPOBSA-N -1 0 280.284 -1.314 10 0 CAAERM CCOCCS(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000063153584 286121541 /nfs/dbraw/zinc/12/15/41/286121541.db2.gz NKUPXLXCJDJQEO-JGVFFNPUSA-N -1 0 267.303 -1.128 10 0 CAAERM C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)O1 ZINC000408475996 296679684 /nfs/dbraw/zinc/67/96/84/296679684.db2.gz IUWLQVXFJOPYSX-PHDIDXHHSA-N -1 0 250.276 -1.515 10 0 CAAERM C[C@@]1(NC(=O)NCC(=O)[O-])CCS(=O)(=O)C1 ZINC000005677649 409362375 /nfs/dbraw/zinc/36/23/75/409362375.db2.gz YTZOYHIWFQAWRX-MRVPVSSYSA-N -1 0 250.276 -1.053 10 0 CAAERM CS(=O)(=O)N1CC[C@H](NC(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 ZINC000400144498 409473816 /nfs/dbraw/zinc/47/38/16/409473816.db2.gz YIJZEUHJAMFVKJ-FXQIFTODSA-N -1 0 276.314 -1.143 10 0 CAAERM CN1C[C@H](CNC(=O)N2CCO[C@@H](C(=O)[O-])C2)CC1=O ZINC000659413481 409557203 /nfs/dbraw/zinc/55/72/03/409557203.db2.gz OYCSQHWIHFVSQT-DTWKUNHWSA-N -1 0 285.300 -1.040 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N(C)CCC(=O)[O-] ZINC000659413047 409558880 /nfs/dbraw/zinc/55/88/80/409558880.db2.gz NYMVYHUCQJKRLL-YUMQZZPRSA-N -1 0 294.329 -1.086 10 0 CAAERM Cc1onc(N)c1S(=O)(=O)[N-]C(=O)[C@H]1CNC(=O)C1 ZINC000408475097 409746262 /nfs/dbraw/zinc/74/62/62/409746262.db2.gz BNHPIWZJHCPXAG-RXMQYKEDSA-N -1 0 288.285 -1.494 10 0 CAAERM O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005191875 170075466 /nfs/dbraw/zinc/07/54/66/170075466.db2.gz JEPVUMTVFPQKQE-LHUYJCHPSA-N -1 0 283.302 -3.462 10 0 CAAERM O=C([O-])[C@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005191868 170075497 /nfs/dbraw/zinc/07/54/97/170075497.db2.gz JEPVUMTVFPQKQE-CUYQCCFGSA-N -1 0 283.302 -3.462 10 0 CAAERM O=C([O-])[C@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005191882 170075541 /nfs/dbraw/zinc/07/55/41/170075541.db2.gz JEPVUMTVFPQKQE-CVBHLRHXSA-N -1 0 283.302 -3.462 10 0 CAAERM O=C([O-])CCC(=O)NC(=O)N1CC(=O)NC(=O)C1 ZINC000005382436 170092451 /nfs/dbraw/zinc/09/24/51/170092451.db2.gz HKMWDHFXRMLVDN-UHFFFAOYSA-N -1 0 257.202 -1.954 10 0 CAAERM [NH3+][C@@H](CO[P@@](=O)([O-])OC[C@@H](O)CO)C(=O)[O-] ZINC000005829640 170145024 /nfs/dbraw/zinc/14/50/24/170145024.db2.gz ZWZWYGMENQVNFU-WHFBIAKZSA-N -1 0 259.151 -2.115 10 0 in-vivo CAAERM CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O ZINC000005884094 170149838 /nfs/dbraw/zinc/14/98/38/170149838.db2.gz JINJZWSZQKHCIP-LAVLCPKXSA-N -1 0 291.256 -3.067 10 0 CAAERM CC(=O)N[C@@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1O ZINC000006692561 170226270 /nfs/dbraw/zinc/22/62/70/170226270.db2.gz OROCJNDGXWMTBX-PKGQWCBFSA-N -1 0 291.256 -3.067 10 0 CAAERM CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000006795349 170244911 /nfs/dbraw/zinc/24/49/11/170244911.db2.gz DRYOODAJROGPQO-QYNIQEEDSA-N -1 0 273.289 -1.395 10 0 CAAERM CCn1c(C)cc(O)c(C2(O)C(=O)[N-]C(=O)NC2=O)c1=O ZINC000009694456 170384467 /nfs/dbraw/zinc/38/44/67/170384467.db2.gz YNGRHNNVWNYPSJ-UHFFFAOYSA-N -1 0 295.251 -1.564 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)[O-] ZINC000014684262 170642492 /nfs/dbraw/zinc/64/24/92/170642492.db2.gz ILAITOFTZJRIFJ-PHDIDXHHSA-N -1 0 257.246 -1.900 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H](C(=O)[O-])N1CCCS1(=O)=O ZINC000019424679 170793939 /nfs/dbraw/zinc/79/39/39/170793939.db2.gz KLKDDVOJLCTMPY-ZCFIWIBFSA-N -1 0 250.276 -1.259 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)[O-] ZINC000019470475 170804347 /nfs/dbraw/zinc/80/43/47/170804347.db2.gz JQZDEYLILHBFCU-AWFVSMACSA-N -1 0 257.202 -1.961 10 0 CAAERM O=C([O-])CS(=O)(=O)CC(=O)N1CCOCC1 ZINC000019817444 170881862 /nfs/dbraw/zinc/88/18/62/170881862.db2.gz XLPNKNNQOKCIKZ-UHFFFAOYSA-N -1 0 251.260 -1.655 10 0 CAAERM O=C([O-])[C@H]1CSCN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244666 171097586 /nfs/dbraw/zinc/09/75/86/171097586.db2.gz FDCNMZDJLSPBEL-RXMQYKEDSA-N -1 0 271.254 -1.337 10 0 CAAERM O=C([O-])[C@@H]1CCCN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244599 171097706 /nfs/dbraw/zinc/09/77/06/171097706.db2.gz QUWZSCADQMCUFG-LURJTMIESA-N -1 0 253.214 -1.248 10 0 CAAERM NC(=O)[C@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1 ZINC000020244900 171097732 /nfs/dbraw/zinc/09/77/32/171097732.db2.gz IZGCWPNBHBONCA-LURJTMIESA-N -1 0 250.276 -1.402 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244625 171097767 /nfs/dbraw/zinc/09/77/67/171097767.db2.gz FFJQQRSFOILQSJ-XINAWCOVSA-N -1 0 269.213 -2.277 10 0 CAAERM NC(=O)[C@@H]1CCCN(S(=O)(=O)CCC(=O)[O-])C1 ZINC000020244890 171097813 /nfs/dbraw/zinc/09/78/13/171097813.db2.gz CJXWYUMSXKOKDC-SSDOTTSWSA-N -1 0 264.303 -1.012 10 0 CAAERM CC(C)[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244583 171097834 /nfs/dbraw/zinc/09/78/34/171097834.db2.gz LMXVKHSKTRRIQN-ZCFIWIBFSA-N -1 0 255.230 -1.098 10 0 CAAERM NC(=O)C[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244635 171098028 /nfs/dbraw/zinc/09/80/28/171098028.db2.gz IPCQSYAPTUAVAY-BYPYZUCNSA-N -1 0 270.201 -2.878 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244575 171098076 /nfs/dbraw/zinc/09/80/76/171098076.db2.gz WLJLGPGWMJMMCY-WUJLRWPWSA-N -1 0 257.202 -2.373 10 0 CAAERM CC(C)[C@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244585 171098145 /nfs/dbraw/zinc/09/81/45/171098145.db2.gz LMXVKHSKTRRIQN-LURJTMIESA-N -1 0 255.230 -1.098 10 0 CAAERM O=C([O-])CS(=O)(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000020245286 171098512 /nfs/dbraw/zinc/09/85/12/171098512.db2.gz OSAWSVMDCWHUNS-RXMQYKEDSA-N -1 0 257.289 -1.823 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1S(=O)(=O)N1CCOCC1 ZINC000020254908 171107998 /nfs/dbraw/zinc/10/79/98/171107998.db2.gz IXEAWEAWHHDCGK-JGVFFNPUSA-N -1 0 280.302 -1.917 10 0 CAAERM C[C@H](O)[C@H](NS(=O)(=O)N1CCCC1)C(=O)[O-] ZINC000020254975 171108806 /nfs/dbraw/zinc/10/88/06/171108806.db2.gz CSCKUZRYBINLOH-BQBZGAKWSA-N -1 0 252.292 -1.249 10 0 CAAERM NC(=O)C[C@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020255254 171108984 /nfs/dbraw/zinc/10/89/84/171108984.db2.gz YUSJJOQMBUYJJM-LURJTMIESA-N -1 0 281.290 -2.518 10 0 CAAERM NC(=O)CC[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020255386 171109699 /nfs/dbraw/zinc/10/96/99/171109699.db2.gz NSMGDFFTNITXGG-SSDOTTSWSA-N -1 0 295.317 -2.128 10 0 CAAERM CN(C)S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000020257804 171112853 /nfs/dbraw/zinc/11/28/53/171112853.db2.gz CYUZGLXWIQRURT-RXMQYKEDSA-N -1 0 253.280 -1.899 10 0 CAAERM O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)c1c[nH]c(=O)[nH]1 ZINC000020258438 171114021 /nfs/dbraw/zinc/11/40/21/171114021.db2.gz HMUDKVFQSKMXKG-ZCFIWIBFSA-N -1 0 265.229 -1.148 10 0 CAAERM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)c1c[nH]c(=O)[nH]1 ZINC000020258439 171114174 /nfs/dbraw/zinc/11/41/74/171114174.db2.gz HMUDKVFQSKMXKG-LURJTMIESA-N -1 0 265.229 -1.148 10 0 CAAERM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)Cn1cncn1 ZINC000020258436 171114294 /nfs/dbraw/zinc/11/42/94/171114294.db2.gz UXDZNJMIIWVKAQ-QMMMGPOBSA-N -1 0 264.245 -1.187 10 0 CAAERM C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259183 171114702 /nfs/dbraw/zinc/11/47/02/171114702.db2.gz GABSZJDIDNMMSP-RITPCOANSA-N -1 0 255.234 -1.716 10 0 CAAERM NC(=O)C[C@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259205 171114812 /nfs/dbraw/zinc/11/48/12/171114812.db2.gz DHOMJTMCMOXJQA-IMJSIDKUSA-N -1 0 261.259 -1.744 10 0 CAAERM NC(=O)C[C@@H](NC(=O)[C@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259207 171114923 /nfs/dbraw/zinc/11/49/23/171114923.db2.gz DHOMJTMCMOXJQA-QWWZWVQMSA-N -1 0 261.259 -1.744 10 0 CAAERM NC(=O)C[C@@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-] ZINC000020259176 171114951 /nfs/dbraw/zinc/11/49/51/171114951.db2.gz CLWFBVULOMFWEW-SCSAIBSYSA-N -1 0 254.202 -2.172 10 0 CAAERM C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1cccn1 ZINC000020259189 171114966 /nfs/dbraw/zinc/11/49/66/171114966.db2.gz FZTUZBSYRUUHRE-RQJHMYQMSA-N -1 0 254.246 -1.111 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)CCn1cncn1 ZINC000020259121 171114971 /nfs/dbraw/zinc/11/49/71/171114971.db2.gz VUBBLIVRBNYLKP-JGVFFNPUSA-N -1 0 254.246 -1.285 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c(=O)cn1 ZINC000020259089 171114989 /nfs/dbraw/zinc/11/49/89/171114989.db2.gz JXJXJTLSKJSFII-FSPLSTOPSA-N -1 0 253.214 -1.570 10 0 CAAERM NC(=O)C[C@@H](NC(=O)CCn1cncn1)C(=O)[O-] ZINC000020259195 171115015 /nfs/dbraw/zinc/11/50/15/171115015.db2.gz FWKKUSJOYCOTLX-ZCFIWIBFSA-N -1 0 255.234 -1.887 10 0 CAAERM NC(=O)C[C@@H](NC(=O)CCn1ccnn1)C(=O)[O-] ZINC000020259178 171115048 /nfs/dbraw/zinc/11/50/48/171115048.db2.gz HIDPSJOGMJAAPR-ZCFIWIBFSA-N -1 0 255.234 -1.887 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)[C@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259667 171115357 /nfs/dbraw/zinc/11/53/57/171115357.db2.gz PLBBIAIKGBXLAG-RFZPGFLSSA-N -1 0 275.286 -1.354 10 0 CAAERM C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])n1cncn1 ZINC000020259653 171115396 /nfs/dbraw/zinc/11/53/96/171115396.db2.gz UVTANKCOLKKQNY-BQBZGAKWSA-N -1 0 269.261 -1.326 10 0 CAAERM CS(=O)(=O)CC[C@H](NC(=O)Cn1cncn1)C(=O)[O-] ZINC000020259686 171115440 /nfs/dbraw/zinc/11/54/40/171115440.db2.gz DEVOQXJAWMJPIC-ZETCQYMHSA-N -1 0 290.301 -1.718 10 0 CAAERM NC(=O)CC[C@H](NC(=O)c1c[nH]c(=O)[nH]1)C(=O)[O-] ZINC000020259680 171115473 /nfs/dbraw/zinc/11/54/73/171115473.db2.gz BNWQHVUJCAXPCI-BYPYZUCNSA-N -1 0 256.218 -1.849 10 0 CAAERM CS(=O)(=O)CC[C@@H](NC(=O)Cn1cncn1)C(=O)[O-] ZINC000020259685 171115483 /nfs/dbraw/zinc/11/54/83/171115483.db2.gz DEVOQXJAWMJPIC-SSDOTTSWSA-N -1 0 290.301 -1.718 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)Cn1cncn1)C(=O)[O-] ZINC000020259677 171115540 /nfs/dbraw/zinc/11/55/40/171115540.db2.gz LXTGUTUQABIWKI-ZCFIWIBFSA-N -1 0 255.234 -1.887 10 0 CAAERM CS(=O)(=O)CC[C@H](NC(=O)Cn1cccn1)C(=O)[O-] ZINC000020259684 171115556 /nfs/dbraw/zinc/11/55/56/171115556.db2.gz KIGKIYLWGNTQOS-QMMMGPOBSA-N -1 0 289.313 -1.113 10 0 CAAERM C[C@@H](C(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)NC(N)=O ZINC000020421335 171186843 /nfs/dbraw/zinc/18/68/43/171186843.db2.gz KJRKVZICFLGVAO-IMJSIDKUSA-N -1 0 252.248 -1.542 10 0 CAAERM C[C@H](C(=O)N1CCOCC1)S(=O)(=O)CC(=O)[O-] ZINC000020421049 171187321 /nfs/dbraw/zinc/18/73/21/171187321.db2.gz KSNIGVSCUZXIRU-SSDOTTSWSA-N -1 0 265.287 -1.267 10 0 CAAERM CNC(=O)NC(=O)[C@@H](C)S(=O)(=O)CCC(=O)[O-] ZINC000020421529 171187961 /nfs/dbraw/zinc/18/79/61/171187961.db2.gz WGIKDEJXMDYMAV-RXMQYKEDSA-N -1 0 266.275 -1.280 10 0 CAAERM O=C([O-])C1=C[C@H](O)[C@H](O)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000022049111 171350470 /nfs/dbraw/zinc/35/04/70/171350470.db2.gz IZHMZNLAOQHCDZ-WDJYRGEBSA-N -1 0 250.203 -3.210 10 0 CAAERM O=C([O-])C1=C[C@H](O)[C@H](O)[C@@H]([C@H](O)[C@H](O)CO)O1 ZINC000022049116 171350630 /nfs/dbraw/zinc/35/06/30/171350630.db2.gz IZHMZNLAOQHCDZ-PJACOTHBSA-N -1 0 250.203 -3.210 10 0 CAAERM CNS(=O)(=O)c1cc(C(=O)NCC(=O)[O-])n(C)c1 ZINC000022158682 171363562 /nfs/dbraw/zinc/36/35/62/171363562.db2.gz SYYXSNHEJOPIDT-UHFFFAOYSA-N -1 0 275.286 -1.252 10 0 CAAERM O=c1[n-]c(=O)c(NCCCN2CCOCC2)n[nH]1 ZINC000035179869 172033579 /nfs/dbraw/zinc/03/35/79/172033579.db2.gz CPKGZLXRPMRABZ-UHFFFAOYSA-N -1 0 255.278 -1.408 10 0 CAAERM CC[C@@H](NS(=O)(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035233157 172073131 /nfs/dbraw/zinc/07/31/31/172073131.db2.gz KGNOTFANWTZXDI-NKWVEPMBSA-N -1 0 285.343 -1.044 10 0 CAAERM CC[C@@H](NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000035233159 172073133 /nfs/dbraw/zinc/07/31/33/172073133.db2.gz LPKAIFPKICZKMM-SCSAIBSYSA-N -1 0 277.258 -1.795 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000035304987 172118328 /nfs/dbraw/zinc/11/83/28/172118328.db2.gz WLLLNNCRTCJPQI-UHFFFAOYSA-N -1 0 293.345 -1.893 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000035305530 172119617 /nfs/dbraw/zinc/11/96/17/172119617.db2.gz HNKSTKVFGFDLTG-SNVBAGLBSA-N -1 0 278.330 -1.304 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)CN1C(=O)CNC1=O ZINC000035383550 172165813 /nfs/dbraw/zinc/16/58/13/172165813.db2.gz HTORIIQGNYYHNL-UHFFFAOYSA-N -1 0 272.217 -3.145 10 0 CAAERM CC(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)[O-])C(C)C ZINC000035383553 172165827 /nfs/dbraw/zinc/16/58/27/172165827.db2.gz IPERFWKHPMCNRE-SNVBAGLBSA-N -1 0 273.289 -1.536 10 0 CAAERM CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)[O-])C(C)C ZINC000035383551 172166156 /nfs/dbraw/zinc/16/61/56/172166156.db2.gz IPERFWKHPMCNRE-JTQLQIEISA-N -1 0 273.289 -1.536 10 0 CAAERM CC(=O)N1CCC(C(=O)NCC(=O)NCC(=O)[O-])CC1 ZINC000035383538 172166192 /nfs/dbraw/zinc/16/61/92/172166192.db2.gz PRANNDJHALRFPA-UHFFFAOYSA-N -1 0 285.300 -1.438 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)CCn1cncn1 ZINC000035384196 172166465 /nfs/dbraw/zinc/16/64/65/172166465.db2.gz UKMFUGYBJDZIHU-UHFFFAOYSA-N -1 0 255.234 -2.015 10 0 CAAERM CC(C)[C@H](NC(N)=O)C(=O)NCC(=O)NCC(=O)[O-] ZINC000035383906 172166546 /nfs/dbraw/zinc/16/65/46/172166546.db2.gz DLDWBYRCYBZCPA-QMMMGPOBSA-N -1 0 274.277 -2.004 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)[C@H]1CSC(=O)N1 ZINC000035384199 172166559 /nfs/dbraw/zinc/16/65/59/172166559.db2.gz CWOGVGRQGQSUER-SCSAIBSYSA-N -1 0 261.259 -1.872 10 0 CAAERM C[C@H](C(=O)NCC(=O)NCC(=O)[O-])n1cccn1 ZINC000035384193 172166647 /nfs/dbraw/zinc/16/66/47/172166647.db2.gz OQOQYZQGKLJWFQ-SSDOTTSWSA-N -1 0 254.246 -1.239 10 0 CAAERM Cc1csc(=O)n1CC(=O)NCC(=O)NCC(=O)[O-] ZINC000035383854 172166667 /nfs/dbraw/zinc/16/66/67/172166667.db2.gz LYJVYPXLEGWIOM-UHFFFAOYSA-N -1 0 287.297 -1.465 10 0 CAAERM CCOC(=O)CCC(=O)NCC(=O)NCC(=O)[O-] ZINC000035383829 172166774 /nfs/dbraw/zinc/16/67/74/172166774.db2.gz ADGDIJFFFRXRLO-UHFFFAOYSA-N -1 0 260.246 -1.353 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000035384251 172166796 /nfs/dbraw/zinc/16/67/96/172166796.db2.gz GFZIGFYWEGHSKE-UHFFFAOYSA-N -1 0 270.201 -3.006 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)Cc1ccncc1 ZINC000035384402 172167190 /nfs/dbraw/zinc/16/71/90/172167190.db2.gz SZTYJFBOVURYDP-UHFFFAOYSA-N -1 0 251.242 -1.059 10 0 CAAERM NC(=O)c1cccnc1NCC(=O)NCC(=O)[O-] ZINC000035384591 172167277 /nfs/dbraw/zinc/16/72/77/172167277.db2.gz RMZCMDNEWFFLJP-UHFFFAOYSA-N -1 0 252.230 -1.207 10 0 CAAERM CCN(C(=O)CNCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035385055 172167286 /nfs/dbraw/zinc/16/72/86/172167286.db2.gz FSELOFUTDRAXSO-MRVPVSSYSA-N -1 0 278.330 -1.304 10 0 CAAERM C[C@]1(NC(=O)CNCC(=O)[O-])CCS(=O)(=O)C1 ZINC000035384831 172167306 /nfs/dbraw/zinc/16/73/06/172167306.db2.gz OECJPVXDTPHATC-VIFPVBQESA-N -1 0 264.303 -1.646 10 0 CAAERM NS(=O)(=O)c1ccccc1NCC(=O)NCC(=O)[O-] ZINC000035384670 172167388 /nfs/dbraw/zinc/16/73/88/172167388.db2.gz PATFOBBYRPYZOG-UHFFFAOYSA-N -1 0 287.297 -1.053 10 0 CAAERM CCN(C(=O)CNCC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000035385058 172167490 /nfs/dbraw/zinc/16/74/90/172167490.db2.gz FSELOFUTDRAXSO-QMMMGPOBSA-N -1 0 278.330 -1.304 10 0 CAAERM C[C@@H](NCC(=O)N[C@]1(C)CCS(=O)(=O)C1)C(=O)[O-] ZINC000035387130 172168841 /nfs/dbraw/zinc/16/88/41/172168841.db2.gz PQZGCUMZYQFFBH-GMSGAONNSA-N -1 0 278.330 -1.258 10 0 CAAERM C[C@@H](NCC(=O)N[C@@]1(C)CCS(=O)(=O)C1)C(=O)[O-] ZINC000035387133 172169100 /nfs/dbraw/zinc/16/91/00/172169100.db2.gz PQZGCUMZYQFFBH-XCBNKYQSSA-N -1 0 278.330 -1.258 10 0 CAAERM C[C@H](Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O)C(=O)[O-] ZINC000035407245 172178400 /nfs/dbraw/zinc/17/84/00/172178400.db2.gz IBZLYGIGCMZAPF-BYPYZUCNSA-N -1 0 267.245 -1.155 10 0 CAAERM CC[C@@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000035409592 172180382 /nfs/dbraw/zinc/18/03/82/172180382.db2.gz IQWVYTSGGVLMGD-ZCFIWIBFSA-N -1 0 255.230 -1.415 10 0 CAAERM CC[C@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000035409591 172180642 /nfs/dbraw/zinc/18/06/42/172180642.db2.gz IQWVYTSGGVLMGD-LURJTMIESA-N -1 0 255.230 -1.415 10 0 CAAERM O=C([O-])CCS(=O)(=O)N1CCN(CCO)CC1 ZINC000035609605 172295314 /nfs/dbraw/zinc/29/53/14/172295314.db2.gz QBCRTQRAEXLVKE-UHFFFAOYSA-N -1 0 266.319 -1.599 10 0 CAAERM CN(CC(N)=O)S(=O)(=O)c1cnn(CCC(=O)[O-])c1 ZINC000035659065 172334929 /nfs/dbraw/zinc/33/49/29/172334929.db2.gz JRYMJVMLIIXLGX-UHFFFAOYSA-N -1 0 290.301 -1.536 10 0 CAAERM Cc1nn(CC(=O)[O-])c(C)c1S(=O)(=O)NCCO ZINC000035659073 172335157 /nfs/dbraw/zinc/33/51/57/172335157.db2.gz FFQJMUVUWUWXHW-UHFFFAOYSA-N -1 0 277.302 -1.145 10 0 CAAERM O=C([O-])CN1CCN(C(=O)[C@H]2COCCO2)CC1 ZINC000035680117 172351646 /nfs/dbraw/zinc/35/16/46/172351646.db2.gz GLVHGJLKSCSNFU-SECBINFHSA-N -1 0 258.274 -1.369 10 0 CAAERM C[C@@H](NC(N)=O)C(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000035680839 172352302 /nfs/dbraw/zinc/35/23/02/172352302.db2.gz YPQZKNGKAMQMFP-MRVPVSSYSA-N -1 0 272.305 -1.338 10 0 CAAERM NC(=O)CC[C@H](NC(=O)c1cnsn1)C(=O)[O-] ZINC000035687425 172355371 /nfs/dbraw/zinc/35/53/71/172355371.db2.gz BSBCGOUBQIZROK-BYPYZUCNSA-N -1 0 258.259 -1.013 10 0 CAAERM NC(=O)CC[C@H](NC(=O)c1cnns1)C(=O)[O-] ZINC000035687557 172355855 /nfs/dbraw/zinc/35/58/55/172355855.db2.gz HBZBBXVOTXJWBW-BYPYZUCNSA-N -1 0 258.259 -1.013 10 0 CAAERM CS(=O)(=O)NCCNC(=O)NC(=O)/C=C/C(=O)[O-] ZINC000036733355 172664254 /nfs/dbraw/zinc/66/42/54/172664254.db2.gz AUXOUKCFFGGKGQ-NSCUHMNNSA-N -1 0 279.274 -1.998 10 0 CAAERM Cn1cc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])cn1 ZINC000036983449 172849785 /nfs/dbraw/zinc/84/97/85/172849785.db2.gz LWAGNMSVIODEBR-SSDOTTSWSA-N -1 0 290.301 -1.583 10 0 CAAERM C[C@@H](NC(=O)c1ccco1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000037414357 173191269 /nfs/dbraw/zinc/19/12/69/173191269.db2.gz LMXBCVUGSWDGNS-RNFRBKRXSA-N -1 0 270.241 -1.040 10 0 CAAERM C[C@@H](NC(=O)c1ccco1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000037414353 173191292 /nfs/dbraw/zinc/19/12/92/173191292.db2.gz LMXBCVUGSWDGNS-RQJHMYQMSA-N -1 0 270.241 -1.040 10 0 CAAERM Cn1cc(S(N)(=O)=O)cc1C(=O)N[C@H](CO)C(=O)[O-] ZINC000037430021 173200636 /nfs/dbraw/zinc/20/06/36/173200636.db2.gz IVMAFCYFLVKZHX-ZCFIWIBFSA-N -1 0 291.285 -2.152 10 0 CAAERM Cn1cc(S(N)(=O)=O)cc1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000037430020 173200854 /nfs/dbraw/zinc/20/08/54/173200854.db2.gz IVMAFCYFLVKZHX-LURJTMIESA-N -1 0 291.285 -2.152 10 0 CAAERM CS(=O)(=O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000037432514 173202360 /nfs/dbraw/zinc/20/23/60/173202360.db2.gz QJWPCXQLPUGUJP-QMMMGPOBSA-N -1 0 289.313 -1.044 10 0 CAAERM C[C@H](O)[C@H](NC(=O)CN(C)c1ncccn1)C(=O)[O-] ZINC000037431938 173202370 /nfs/dbraw/zinc/20/23/70/173202370.db2.gz SSSTYCZYUIFKAK-CBAPKCEASA-N -1 0 268.273 -1.137 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000037432436 173202395 /nfs/dbraw/zinc/20/23/95/173202395.db2.gz LTIHTNHWUSLWKS-RNHFCUEFSA-N -1 0 271.229 -2.444 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)[O-] ZINC000037432396 173202640 /nfs/dbraw/zinc/20/26/40/173202640.db2.gz QZYHYGRNOOUTKP-BIIVOSGPSA-N -1 0 294.329 -1.639 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C2CC2)C1)C(=O)[O-] ZINC000037432420 173202848 /nfs/dbraw/zinc/20/28/48/173202848.db2.gz LIUASJIEZYYJGT-NYNCVSEMSA-N -1 0 270.285 -1.053 10 0 CAAERM O=C([O-])[C@H]1CCCN1C(=O)C=C1CC(=O)NC(=O)N1 ZINC000037435739 173206598 /nfs/dbraw/zinc/20/65/98/173206598.db2.gz SLTUDLASSCUDLW-SSDOTTSWSA-N -1 0 267.241 -1.319 10 0 CAAERM CC(C)[C@@H](NC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000037450326 173216661 /nfs/dbraw/zinc/21/66/61/173216661.db2.gz JWHCLWJSVYEDPL-CAHLUQPWSA-N -1 0 274.277 -1.876 10 0 CAAERM Cn1nc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])ccc1=O ZINC000037449113 173216693 /nfs/dbraw/zinc/21/66/93/173216693.db2.gz ZXBAWKQUPDFXHO-POYBYMJQSA-N -1 0 267.241 -1.560 10 0 CAAERM CN1N=C(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCC1=O ZINC000037449522 173216818 /nfs/dbraw/zinc/21/68/18/173216818.db2.gz RMWVUWZXXPVZIJ-XPUUQOCRSA-N -1 0 269.257 -1.359 10 0 CAAERM Cc1noc(CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])n1 ZINC000037450217 173216874 /nfs/dbraw/zinc/21/68/74/173216874.db2.gz WJKNEALOTZCJNH-LURJTMIESA-N -1 0 270.245 -1.245 10 0 CAAERM NC(=O)C[C@@H](NC(=O)CCN1CCSC1=O)C(=O)[O-] ZINC000037450422 173216892 /nfs/dbraw/zinc/21/68/92/173216892.db2.gz MZKPGBLMSODFEV-ZCFIWIBFSA-N -1 0 289.313 -1.010 10 0 CAAERM O=C([O-])[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)C1CC1 ZINC000037451598 173217392 /nfs/dbraw/zinc/21/73/92/173217392.db2.gz REWCXRNDICZDIY-RKDXNWHRSA-N -1 0 270.285 -1.051 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)CCSCC(N)=O)C(=O)[O-] ZINC000037453061 173219164 /nfs/dbraw/zinc/21/91/64/173219164.db2.gz MSVSZTFLHOHBTQ-ZCFIWIBFSA-N -1 0 291.329 -1.570 10 0 CAAERM CS(=O)(=O)CC[C@@H](C(=O)[O-])N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000037516822 173247507 /nfs/dbraw/zinc/24/75/07/173247507.db2.gz FKNFWJZNJHHWFT-XVMARJQXSA-N -1 0 275.282 -1.121 10 0 CAAERM O=C([O-])CN(C[C@@H]1CNC(=O)O1)[C@H]1CCS(=O)(=O)C1 ZINC000037594541 173544157 /nfs/dbraw/zinc/54/41/57/173544157.db2.gz ANPNOXVKHSYKFS-YUMQZZPRSA-N -1 0 292.313 -1.332 10 0 CAAERM NC(=O)CC[C@@H](NS(=O)(=O)c1cn[nH]c1)C(=O)[O-] ZINC000037744815 173667126 /nfs/dbraw/zinc/66/71/26/173667126.db2.gz YHFVMWOALZJFBU-ZCFIWIBFSA-N -1 0 276.274 -1.593 10 0 CAAERM CCNC(=O)CN1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000037829021 173786459 /nfs/dbraw/zinc/78/64/59/173786459.db2.gz TWOGYBMOVXJOLW-ONEGZZNKSA-N -1 0 269.301 -1.093 10 0 CAAERM NS(=O)(=O)NC[C@@H]1CCCN(C(=O)CCC(=O)[O-])C1 ZINC000037835022 173791914 /nfs/dbraw/zinc/79/19/14/173791914.db2.gz ROYIGIGKZFVYCY-QMMMGPOBSA-N -1 0 293.345 -1.117 10 0 CAAERM COCC(=O)N1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000037837429 173794696 /nfs/dbraw/zinc/79/46/96/173794696.db2.gz UXQBHTIHCCKEME-UHFFFAOYSA-N -1 0 280.302 -1.809 10 0 CAAERM CN(CCO)S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000037836722 173794913 /nfs/dbraw/zinc/79/49/13/173794913.db2.gz JWJNBSNNGCXEIJ-QMMMGPOBSA-N -1 0 266.319 -1.048 10 0 CAAERM NC(=O)NC[C@@H]1CCCN(S(=O)(=O)CC(=O)[O-])C1 ZINC000037838129 173795238 /nfs/dbraw/zinc/79/52/38/173795238.db2.gz CUSHHSHLKDUHMT-ZETCQYMHSA-N -1 0 279.318 -1.219 10 0 CAAERM O=C([O-])Cn1cc(NC(=O)c2c[nH]c(=O)[nH]c2=O)cn1 ZINC000038029817 174020957 /nfs/dbraw/zinc/02/09/57/174020957.db2.gz JHZHNRSQEZALOO-UHFFFAOYSA-N -1 0 279.212 -1.403 10 0 CAAERM CS(=O)(=O)CCCNS(=O)(=O)CC(=O)[O-] ZINC000038047194 174056840 /nfs/dbraw/zinc/05/68/40/174056840.db2.gz JLYGZWJHYKITSJ-UHFFFAOYSA-N -1 0 259.305 -1.575 10 0 CAAERM NS(=O)(=O)N1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000038100314 174115252 /nfs/dbraw/zinc/11/52/52/174115252.db2.gz JLEVFTMVEOOSBM-OWOJBTEDSA-N -1 0 263.275 -2.025 10 0 CAAERM NC(=O)C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000040532920 174318192 /nfs/dbraw/zinc/31/81/92/174318192.db2.gz YHPAMUVMMXFPOK-WDSKDSINSA-N -1 0 293.301 -2.199 10 0 CAAERM O=C([O-])[C@H]1CC(=O)N(CC(=O)N2CCOCC2)C1 ZINC000040543873 174323926 /nfs/dbraw/zinc/32/39/26/174323926.db2.gz DFNVJBFSSXQVMP-QMMMGPOBSA-N -1 0 256.258 -1.222 10 0 CAAERM CN(C)C(=O)CNC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040571449 174338440 /nfs/dbraw/zinc/33/84/40/174338440.db2.gz NCBUIMIFDRQNNT-YFKPBYRVSA-N -1 0 260.250 -2.298 10 0 CAAERM C[C@@H]1COCCN1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040577768 174342699 /nfs/dbraw/zinc/34/26/99/174342699.db2.gz NORLPFCAFBZXKO-RQJHMYQMSA-N -1 0 259.262 -1.255 10 0 CAAERM CCCNC(=O)CNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040580013 174343941 /nfs/dbraw/zinc/34/39/41/174343941.db2.gz JHSWUZUDTSOZML-SFYZADRCSA-N -1 0 273.289 -1.258 10 0 CAAERM C[C@@H](C(=O)[O-])S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000042319211 174684066 /nfs/dbraw/zinc/68/40/66/174684066.db2.gz WDEMNIJTPUMGTQ-NKWVEPMBSA-N -1 0 285.343 -1.092 10 0 CAAERM CCN(CC(=O)NC(C)C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042389111 174705697 /nfs/dbraw/zinc/70/56/97/174705697.db2.gz MKQRQZWDQPSSBE-QMMMGPOBSA-N -1 0 275.305 -1.012 10 0 CAAERM COC[C@@H](O)CN(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000042527137 174777187 /nfs/dbraw/zinc/77/71/87/174777187.db2.gz LSBZFGIQKORBAD-CIUDSAMLSA-N -1 0 276.289 -1.435 10 0 CAAERM COC[C@@H](O)CN(C)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000042526996 174777206 /nfs/dbraw/zinc/77/72/06/174777206.db2.gz BEZOHZUXDFFYDY-NKWVEPMBSA-N -1 0 277.277 -2.036 10 0 CAAERM COC[C@@H](O)CN(C)C(=O)N[C@H](CO)C(=O)[O-] ZINC000042527006 174777334 /nfs/dbraw/zinc/77/73/34/174777334.db2.gz RACUYFYNIRLOKL-NKWVEPMBSA-N -1 0 250.251 -1.919 10 0 CAAERM CCN(CC(=O)OC)C(=O)NC(=O)COCC(=O)[O-] ZINC000042528263 174778683 /nfs/dbraw/zinc/77/86/83/174778683.db2.gz SOBNYGVVACQYOO-UHFFFAOYSA-N -1 0 276.245 -1.181 10 0 CAAERM COC(=O)[C@H](C)S(=O)(=O)N[C@H](CCO)C(=O)[O-] ZINC000042537109 174784256 /nfs/dbraw/zinc/78/42/56/174784256.db2.gz IBJUGVWAJABOHR-NTSWFWBYSA-N -1 0 269.275 -1.697 10 0 CAAERM CNC(=O)[C@@H](C)NC(=O)NC(=O)COCC(=O)[O-] ZINC000042574286 174801421 /nfs/dbraw/zinc/80/14/21/174801421.db2.gz BVOFXZSJJDTASW-RXMQYKEDSA-N -1 0 261.234 -1.952 10 0 CAAERM CCCCN(CC(N)=O)C(=O)N[C@H](CO)C(=O)[O-] ZINC000042692245 174840357 /nfs/dbraw/zinc/84/03/57/174840357.db2.gz XPXQXEGZGIEODB-SSDOTTSWSA-N -1 0 261.278 -1.271 10 0 CAAERM CCCCN(CC(N)=O)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042692208 174840529 /nfs/dbraw/zinc/84/05/29/174840529.db2.gz XPXQXEGZGIEODB-ZETCQYMHSA-N -1 0 261.278 -1.271 10 0 CAAERM COC(=O)[C@@H](C)CN(C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042711101 174852731 /nfs/dbraw/zinc/85/27/31/174852731.db2.gz XPXZCCHSYKYHSH-BQBZGAKWSA-N -1 0 262.262 -1.118 10 0 CAAERM CN(C)C(=O)CCNC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000045012970 175290588 /nfs/dbraw/zinc/29/05/88/175290588.db2.gz DEAVBUZJYGCLPU-LURJTMIESA-N -1 0 274.277 -1.908 10 0 CAAERM CN(C)C(=O)CCNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000045013091 175290660 /nfs/dbraw/zinc/29/06/60/175290660.db2.gz YNBOXZAKBUQXAH-SFYZADRCSA-N -1 0 273.289 -1.306 10 0 CAAERM NC(=O)C[C@H](NC(=O)NCCCS(N)(=O)=O)C(=O)[O-] ZINC000045090566 175305219 /nfs/dbraw/zinc/30/52/19/175305219.db2.gz KWDJVFLEKPODHI-YFKPBYRVSA-N -1 0 296.305 -2.707 10 0 CAAERM O=C([O-])c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 ZINC000045385165 175372124 /nfs/dbraw/zinc/37/21/24/175372124.db2.gz WGXYXACQLAIHOY-JAJWTYFOSA-N -1 0 275.217 -3.051 10 0 CAAERM NC(=O)C[C@@H](N)C(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556965 175985124 /nfs/dbraw/zinc/98/51/24/175985124.db2.gz RMFSORCTWXSDLM-BIIVOSGPSA-N -1 0 257.290 -1.051 10 0 CAAERM C/C(C(=O)[O-])=C(\C)C(=O)N1C[C@@H](O)C[C@@H]1C(N)=O ZINC000071165510 176048230 /nfs/dbraw/zinc/04/82/30/176048230.db2.gz ZDYLXSTXZZVFOG-HFFNOEQQSA-N -1 0 256.258 -1.146 10 0 CAAERM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)c1cn[nH]n1 ZINC000071215034 176086232 /nfs/dbraw/zinc/08/62/32/176086232.db2.gz VQUPFJOSRRJCFK-LURJTMIESA-N -1 0 250.218 -1.047 10 0 CAAERM COC(=O)C[C@H](NC(=O)NCCS(C)(=O)=O)C(=O)[O-] ZINC000071337929 176128656 /nfs/dbraw/zinc/12/86/56/176128656.db2.gz ZZSQZXIBLMNZGT-LURJTMIESA-N -1 0 296.301 -1.654 10 0 CAAERM COC(=O)C[C@H](NC(=O)N[C@@H](C)C(=O)OC)C(=O)[O-] ZINC000071338074 176128858 /nfs/dbraw/zinc/12/88/58/176128858.db2.gz SJTRJRXFOCEYTO-WDSKDSINSA-N -1 0 276.245 -1.137 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)NCC(F)(F)CO ZINC000183871598 230201540 /nfs/dbraw/zinc/20/15/40/230201540.db2.gz BOAAPPBPEYNKSZ-UHFFFAOYSA-N -1 0 263.200 -1.720 10 0 CAAERM CC(=O)N[C@H](CSC[C@H](O)C(N)=O)C(=O)[O-] ZINC000077269868 278176134 /nfs/dbraw/zinc/17/61/34/278176134.db2.gz GFVUOIIZUCFXSF-RITPCOANSA-N -1 0 250.276 -1.845 10 0 in-vitro CAAERM CC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000005199459 278184165 /nfs/dbraw/zinc/18/41/65/278184165.db2.gz RKEREPXQHQOSSO-NKWVEPMBSA-N -1 0 271.316 -1.434 10 0 CAAERM CC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000005199467 278184260 /nfs/dbraw/zinc/18/42/60/278184260.db2.gz RKEREPXQHQOSSO-RNFRBKRXSA-N -1 0 271.316 -1.434 10 0 CAAERM COC[C@H](C)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000370427000 293056392 /nfs/dbraw/zinc/05/63/92/293056392.db2.gz AMPMERRDQUKQCP-FXQIFTODSA-N -1 0 267.303 -1.129 10 0 CAAERM COC[C@H](C)S(=O)(=O)NC1(C(=O)[O-])COC1 ZINC000309682090 293058025 /nfs/dbraw/zinc/05/80/25/293058025.db2.gz NJCQUVQQIQZRME-LURJTMIESA-N -1 0 253.276 -1.206 10 0 CAAERM Cn1c(=O)c(CN2CCOCC2)c(C(=O)[O-])n(C)c1=O ZINC000040541976 294137275 /nfs/dbraw/zinc/13/72/75/294137275.db2.gz PZTVACPYKPRTIA-UHFFFAOYSA-N -1 0 283.284 -1.386 10 0 CAAERM NS(=O)(=O)N1CCCN(C(=O)C(=O)[O-])CC1 ZINC000364020867 303440111 /nfs/dbraw/zinc/44/01/11/303440111.db2.gz AJOMBBDYKIVGJL-UHFFFAOYSA-N -1 0 251.264 -2.191 10 0 CAAERM Nc1nc2c(c(=O)[n-]n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000031997189 303504202 /nfs/dbraw/zinc/50/42/02/303504202.db2.gz WOPZTNNFXWZNJH-UBBGWMJQSA-N -1 0 299.243 -3.393 10 0 CAAERM O=C([O-])[C@H](CO)NS(=O)(=O)[C@H]1CCCOC1 ZINC000309324949 328848233 /nfs/dbraw/zinc/84/82/33/328848233.db2.gz GGVDSOLVGUOXPT-BQBZGAKWSA-N -1 0 253.276 -1.470 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OCCC(=O)[O-] ZINC000245189565 334184229 /nfs/dbraw/zinc/18/42/29/334184229.db2.gz STODONCMANRVMQ-RMJBVJBCSA-N -1 0 293.272 -2.579 10 0 CAAERM CC(C)N(CC(=O)[O-])C(=O)N(CC(N)=O)CC(N)=O ZINC000061809329 519637243 /nfs/dbraw/zinc/63/72/43/519637243.db2.gz POLKESDMLKOZBL-UHFFFAOYSA-N -1 0 274.277 -1.826 10 0 CAAERM CCNC(=O)CN(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000049724464 521736080 /nfs/dbraw/zinc/73/60/80/521736080.db2.gz NQCOAJHRZJJCOB-SFYZADRCSA-N -1 0 273.289 -1.306 10 0 CAAERM C[C@@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)CC(=O)[O-] ZINC000157846615 533907229 /nfs/dbraw/zinc/90/72/29/533907229.db2.gz VEJVEIOAWZZZLW-MRVPVSSYSA-N -1 0 283.284 -1.226 10 0 CAAERM CC(=O)NCCn1c(=O)[nH]nc1SCC(=O)[O-] ZINC000061591762 519668844 /nfs/dbraw/zinc/66/88/44/519668844.db2.gz GXGAZFSDYVLVQE-UHFFFAOYSA-N -1 0 260.275 -1.116 10 0 CAAERM CC(=O)N[C@H]1CON([C@@]2(C(=O)[O-])CCC(=O)O2)C1=O ZINC000058583056 519701127 /nfs/dbraw/zinc/70/11/27/519701127.db2.gz ZUEKKUYIXILDAF-WKEGUHRASA-N -1 0 272.213 -1.617 10 0 CAAERM CC(C)[C@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)[O-] ZINC000061809255 519818962 /nfs/dbraw/zinc/81/89/62/519818962.db2.gz KNQGVUYVTSVPLB-QMMMGPOBSA-N -1 0 274.277 -1.922 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000049228207 521743348 /nfs/dbraw/zinc/74/33/48/521743348.db2.gz JRWZDHFRMVEYIL-FSDSQADBSA-N -1 0 261.278 -1.356 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000049228320 521743375 /nfs/dbraw/zinc/74/33/75/521743375.db2.gz ZGFARZWBEIEFMD-RITPCOANSA-N -1 0 274.277 -1.861 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000049228211 521745182 /nfs/dbraw/zinc/74/51/82/521745182.db2.gz JRWZDHFRMVEYIL-RRKCRQDMSA-N -1 0 261.278 -1.356 10 0 CAAERM CC[C@@H](C(N)=O)N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000061678132 521894582 /nfs/dbraw/zinc/89/45/82/521894582.db2.gz HHUWCALXXUEWHD-SFYZADRCSA-N -1 0 278.330 -1.176 10 0 CAAERM COCC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000052809509 521944253 /nfs/dbraw/zinc/94/42/53/521944253.db2.gz TYOWVMVAMSTZLU-NKWVEPMBSA-N -1 0 262.262 -1.216 10 0 CAAERM COCC[C@H](NS(=O)(=O)[C@H](C)C(=O)OC)C(=O)[O-] ZINC000052785715 521975367 /nfs/dbraw/zinc/97/53/67/521975367.db2.gz JCUQEKRAJJFFMX-RQJHMYQMSA-N -1 0 283.302 -1.043 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000049364723 523536540 /nfs/dbraw/zinc/53/65/40/523536540.db2.gz XSQMKQNJRFJUTD-QYNIQEEDSA-N -1 0 260.246 -1.223 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)NC(=O)COCC(=O)[O-] ZINC000049363514 523537118 /nfs/dbraw/zinc/53/71/18/523537118.db2.gz NTGTWASVPUMVLO-RXMQYKEDSA-N -1 0 262.218 -1.525 10 0 CAAERM COCCN(CC(=O)[O-])C(=O)C1=NNC(=O)CC1 ZINC000049606635 523658943 /nfs/dbraw/zinc/65/89/43/523658943.db2.gz NWAUTJFQRFQKDY-UHFFFAOYSA-N -1 0 257.246 -1.188 10 0 CAAERM COCCN(CC(=O)[O-])[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000049607645 523666982 /nfs/dbraw/zinc/66/69/82/523666982.db2.gz SNJWIYDYMHXKPI-SFYZADRCSA-N -1 0 267.303 -1.823 10 0 CAAERM COCCN(CC(=O)[O-])[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000049607646 523667658 /nfs/dbraw/zinc/66/76/58/523667658.db2.gz SNJWIYDYMHXKPI-YUMQZZPRSA-N -1 0 267.303 -1.823 10 0 CAAERM CN(C(=O)NCCS(N)(=O)=O)C(C)(C)C(=O)[O-] ZINC000061174036 523869502 /nfs/dbraw/zinc/86/95/02/523869502.db2.gz KCBWDWAEGVSVHK-UHFFFAOYSA-N -1 0 267.307 -1.221 10 0 CAAERM CN1CCN(C[C@@H]2CC[C@H](C(=O)[O-])O2)C(=O)C1=O ZINC000061797580 523904619 /nfs/dbraw/zinc/90/46/19/523904619.db2.gz CCNCTBWZAGDFKI-JGVFFNPUSA-N -1 0 256.258 -1.081 10 0 CAAERM CN1CCN(C[C@@H]2CC[C@@H](C(=O)[O-])O2)C(=O)C1=O ZINC000061797582 523904988 /nfs/dbraw/zinc/90/49/88/523904988.db2.gz CCNCTBWZAGDFKI-YUMQZZPRSA-N -1 0 256.258 -1.081 10 0 CAAERM CN1CCN(C[C@H]2CC[C@@H](C(=O)[O-])O2)C(=O)C1=O ZINC000061797583 523906439 /nfs/dbraw/zinc/90/64/39/523906439.db2.gz CCNCTBWZAGDFKI-SFYZADRCSA-N -1 0 256.258 -1.081 10 0 CAAERM CNC(=O)NC(=O)[C@@H](C)N(CCOC)CC(=O)[O-] ZINC000049607533 524077672 /nfs/dbraw/zinc/07/76/72/524077672.db2.gz LTZQBOHTJPPKQT-SSDOTTSWSA-N -1 0 261.278 -1.137 10 0 CAAERM CNC(=O)NC(=O)[C@H](C)N(CCOC)CC(=O)[O-] ZINC000049607532 524078073 /nfs/dbraw/zinc/07/80/73/524078073.db2.gz LTZQBOHTJPPKQT-ZETCQYMHSA-N -1 0 261.278 -1.137 10 0 CAAERM O=C1CN(S(=O)(=O)[N-]CC(F)(F)F)CCN1 ZINC000160776845 534776574 /nfs/dbraw/zinc/77/65/74/534776574.db2.gz GDAWUVXPIAHBRA-UHFFFAOYSA-N -1 0 261.225 -1.185 10 0 CAAERM C[C@@H]1CN(C(=O)Cn2cnnn2)C[C@H](C(=O)[O-])O1 ZINC000262140564 524802749 /nfs/dbraw/zinc/80/27/49/524802749.db2.gz AAJSIWLBWWWBCV-RNFRBKRXSA-N -1 0 255.234 -1.626 10 0 CAAERM CS(=O)(=O)CC[C@H](NC(=O)N1CC[C@H](O)C1)C(=O)[O-] ZINC000061712931 525133252 /nfs/dbraw/zinc/13/32/52/525133252.db2.gz JJCRDVFBNKZNIE-YUMQZZPRSA-N -1 0 294.329 -1.350 10 0 CAAERM C[C@@H](NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C(=O)N(C)C ZINC000049104483 525227817 /nfs/dbraw/zinc/22/78/17/525227817.db2.gz USDSCGMRNDTARL-RITPCOANSA-N -1 0 274.277 -1.909 10 0 CAAERM C[C@@H](NS(=O)(=O)c1cnc(N)nc1)c1nnn[n-]1 ZINC000050672622 525583450 /nfs/dbraw/zinc/58/34/50/525583450.db2.gz DXBBARGOVSZSDE-SCSAIBSYSA-N -1 0 270.278 -1.389 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)NCc1nncn1C)C(=O)[O-] ZINC000050421394 525855716 /nfs/dbraw/zinc/85/57/16/525855716.db2.gz MUBIVSHGVKHZFG-VDTYLAMSSA-N -1 0 257.250 -1.552 10 0 CAAERM NC(=O)CN(CC(N)=O)C[C@H]1CC[C@H](C(=O)[O-])O1 ZINC000061807909 526879942 /nfs/dbraw/zinc/87/99/42/526879942.db2.gz IXVPVQCSOGAKJP-RNFRBKRXSA-N -1 0 259.262 -2.109 10 0 CAAERM Cc1nc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])cn1C ZINC000050253066 527010542 /nfs/dbraw/zinc/01/05/42/527010542.db2.gz AOWSOPKXGMGFMY-JGVFFNPUSA-N -1 0 289.313 -1.063 10 0 CAAERM Cc1nc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)c[nH]1 ZINC000070418542 527303439 /nfs/dbraw/zinc/30/34/39/527303439.db2.gz CKCCDPUKJLTBFA-CLZZGJSISA-N -1 0 263.275 -1.170 10 0 CAAERM Cc1nc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)c[nH]1 ZINC000070418544 527303941 /nfs/dbraw/zinc/30/39/41/527303941.db2.gz CKCCDPUKJLTBFA-MHTLYPKNSA-N -1 0 263.275 -1.170 10 0 CAAERM Cc1nc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O)c[nH]1 ZINC000070418543 527305090 /nfs/dbraw/zinc/30/50/90/527305090.db2.gz CKCCDPUKJLTBFA-FFWSUHOLSA-N -1 0 263.275 -1.170 10 0 CAAERM O=c1[nH]cc(S(=O)(=O)[N-]c2nc[nH]n2)c(=O)[nH]1 ZINC000061844900 527446612 /nfs/dbraw/zinc/44/66/12/527446612.db2.gz UUCNAMJXVVMSMG-UHFFFAOYSA-N -1 0 258.219 -2.018 10 0 CAAERM Cn1cnnc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000050421318 527523393 /nfs/dbraw/zinc/52/33/93/527523393.db2.gz AXXSWCOYSAGLRL-RQJHMYQMSA-N -1 0 269.261 -1.456 10 0 CAAERM O=C([O-])CCC(=O)NC(=O)N[C@H]1CCCNC1=O ZINC000050398113 527571387 /nfs/dbraw/zinc/57/13/87/527571387.db2.gz LXTAFZAOXUDPTR-LURJTMIESA-N -1 0 257.246 -1.044 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052011882 527610745 /nfs/dbraw/zinc/61/07/45/527610745.db2.gz YAVKJQKDVXWQTF-SFYZADRCSA-N -1 0 273.289 -1.210 10 0 CAAERM O=C([O-])COCC(=O)NC(=O)NC[C@H]1CCOC1 ZINC000061147582 527613898 /nfs/dbraw/zinc/61/38/98/527613898.db2.gz AJVXNFUKOBUBCC-SSDOTTSWSA-N -1 0 260.246 -1.050 10 0 CAAERM O=C([O-])CS(=O)(=O)CC(=O)NC1CCOCC1 ZINC000062768963 527620181 /nfs/dbraw/zinc/62/01/81/527620181.db2.gz XKCHIGYLKZVEMF-UHFFFAOYSA-N -1 0 265.287 -1.219 10 0 CAAERM O=C([O-])Cn1cc(S(=O)(=O)N2CCNCC2)cn1 ZINC000048822603 527642158 /nfs/dbraw/zinc/64/21/58/527642158.db2.gz ZDOQNSHXRWYWAE-UHFFFAOYSA-N -1 0 274.302 -1.438 10 0 CAAERM CCN1C[C@@H](C(=O)NCc2cn(CC(=O)[O-])nn2)CC1=O ZINC000167231068 527918490 /nfs/dbraw/zinc/91/84/90/527918490.db2.gz IHDPVPDURFOUFG-QMMMGPOBSA-N -1 0 295.299 -1.153 10 0 CAAERM CCN1C[C@H](C(=O)NCc2cn(CC(=O)[O-])nn2)CC1=O ZINC000167230969 527956541 /nfs/dbraw/zinc/95/65/41/527956541.db2.gz IHDPVPDURFOUFG-MRVPVSSYSA-N -1 0 295.299 -1.153 10 0 CAAERM CC[C@@H](O)CCNC(=O)Cn1[n-]c(=O)ccc1=O ZINC000164421596 529222193 /nfs/dbraw/zinc/22/21/93/529222193.db2.gz CKHGJSWDBFJSJE-MRVPVSSYSA-N -1 0 255.274 -1.186 10 0 CAAERM CCOCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000063153592 545497080 /nfs/dbraw/zinc/49/70/80/545497080.db2.gz BZCUNKYCDZPREG-NKWVEPMBSA-N -1 0 255.292 -1.224 10 0 CAAERM COCCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000070847277 545499230 /nfs/dbraw/zinc/49/92/30/545499230.db2.gz BMXKWTUXUBASRF-RNFRBKRXSA-N -1 0 255.292 -1.224 10 0 CAAERM CC(=O)N[C@@H](Cn1cc(S(C)(=O)=O)cn1)C(=O)[O-] ZINC000725250724 545500957 /nfs/dbraw/zinc/50/09/57/545500957.db2.gz LEXZXINWGSSSHT-QMMMGPOBSA-N -1 0 275.286 -1.124 10 0 CAAERM CCCN(C)S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000309686200 545511845 /nfs/dbraw/zinc/51/18/45/545511845.db2.gz OEPIDMIWSOOTBY-BQBZGAKWSA-N -1 0 254.308 -1.003 10 0 CAAERM COC[C@H](C)S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000309647730 545511914 /nfs/dbraw/zinc/51/19/14/545511914.db2.gz WOMWPBIYTAGZJB-ACZMJKKPSA-N -1 0 255.292 -1.225 10 0 CAAERM CC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000013520289 545571464 /nfs/dbraw/zinc/57/14/64/545571464.db2.gz JCMUOFQHZLPHQP-NKWVEPMBSA-N -1 0 289.288 -1.726 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000014684261 545574507 /nfs/dbraw/zinc/57/45/07/545574507.db2.gz ILAITOFTZJRIFJ-NTSWFWBYSA-N -1 0 257.246 -1.900 10 0 endogenous,in-man CAAERM O=C([O-])CCCC(=O)N1CCN2[C@H](CNS2(=O)=O)C1 ZINC000675075217 545557991 /nfs/dbraw/zinc/55/79/91/545557991.db2.gz IFDHPONPHKXFFF-MRVPVSSYSA-N -1 0 291.329 -1.398 10 0 CAAERM C[C@@H](CNC(=O)N1CCC[C@@](O)(C(N)=O)C1)C(=O)[O-] ZINC000381752999 545559011 /nfs/dbraw/zinc/55/90/11/545559011.db2.gz RXRQGBUVJCBDGT-CPCISQLKSA-N -1 0 273.289 -1.271 10 0 CAAERM C[C@@H](CNC(=O)N1CCC[C@](O)(C(N)=O)C1)C(=O)[O-] ZINC000381753004 545559131 /nfs/dbraw/zinc/55/91/31/545559131.db2.gz RXRQGBUVJCBDGT-WRWORJQWSA-N -1 0 273.289 -1.271 10 0 CAAERM [NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@H]1O ZINC000004102411 560196970 /nfs/dbraw/zinc/19/69/70/560196970.db2.gz FNLHPZUNSZDBLN-RXRWUWDJSA-N -1 0 259.151 -3.138 10 0 in-vitro CAAERM NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000033976414 571747913 /nfs/dbraw/zinc/74/79/13/571747913.db2.gz FFMIYIMKQIMDPK-BQBZGAKWSA-N -1 0 269.261 -2.276 10 0 endogenous,in-man CAAERM [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000033980258 571748513 /nfs/dbraw/zinc/74/85/13/571748513.db2.gz VHOLZZKNEBBHTH-JGVFFNPUSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM [NH3+][C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000033980259 571748588 /nfs/dbraw/zinc/74/85/88/571748588.db2.gz VHOLZZKNEBBHTH-HTQZYQBOSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM NC(=O)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034286751 571750894 /nfs/dbraw/zinc/75/08/94/571750894.db2.gz FYRVDDJMNISIKJ-NXEZZACHSA-N -1 0 295.295 -1.293 10 0 endogenous,in-man CAAERM O=C([O-])[C@H]1CCCN1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000017724918 567087155 /nfs/dbraw/zinc/08/71/55/567087155.db2.gz YQBZHRCTIWZMLW-ANZWQOBJSA-N -1 0 293.272 -3.502 10 0 CAAERM CSCC[C@H](NC(=O)[C@H](N)CC(N)=O)C(=O)[O-] ZINC000040471334 571763185 /nfs/dbraw/zinc/76/31/85/571763185.db2.gz IQTUDDBANZYMAR-RITPCOANSA-N -1 0 263.319 -1.488 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000004533735 571687095 /nfs/dbraw/zinc/68/70/95/571687095.db2.gz GSMPSRPMQQDRIB-UHNVWZDZSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000004533737 571687111 /nfs/dbraw/zinc/68/71/11/571687111.db2.gz GSMPSRPMQQDRIB-CRCLSJGQSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000012494868 571694281 /nfs/dbraw/zinc/69/42/81/571694281.db2.gz YMJBYRVFGYXULK-UKFBFLRUSA-N -1 0 259.151 -3.138 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000013515330 571702787 /nfs/dbraw/zinc/70/27/87/571702787.db2.gz MGHKSHCBDXNTHX-WDSKDSINSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000032839127 571744777 /nfs/dbraw/zinc/74/47/77/571744777.db2.gz NRSOKLBABRGMGJ-LYFYHCNISA-N -1 0 260.246 -1.775 10 0 endogenous,in-vitro CAAERM NC(=O)CC[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000040479093 571763180 /nfs/dbraw/zinc/76/31/80/571763180.db2.gz QCWJKJLNCFEVPQ-CRCLSJGQSA-N -1 0 260.250 -2.976 10 0 endogenous,in-man CAAERM NC(=O)CC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000004544975 574412336 /nfs/dbraw/zinc/41/23/36/574412336.db2.gz JBFYFLXEJFQWMU-RITPCOANSA-N -1 0 275.261 -1.987 10 0 endogenous,in-vitro CAAERM CCCS(=O)(=O)N1CCC[C@H]1C(=O)[N-]OCC(N)=O ZINC000124275864 582259621 /nfs/dbraw/zinc/25/96/21/582259621.db2.gz FGMCSWQKNFTPKR-QMMMGPOBSA-N -1 0 293.345 -1.276 10 0 CAAERM C[C@@H](O)[C@H](C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000344904167 656163013 /nfs/dbraw/zinc/16/30/13/656163013.db2.gz QNNMITXYVDZTOD-NKWVEPMBSA-N -1 0 291.329 -1.868 10 0 CAAERM CC(C)N(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000042520304 656182747 /nfs/dbraw/zinc/18/27/47/656182747.db2.gz UKRYLQKIWGVIQZ-RNFRBKRXSA-N -1 0 254.308 -1.005 10 0 CAAERM CO[C@@H]1CN(C(=O)Cn2cnnn2)[C@](C)(C(=O)[O-])C1 ZINC000702752369 656741111 /nfs/dbraw/zinc/74/11/11/656741111.db2.gz HYDFHDAQWCLZHL-XVKPBYJWSA-N -1 0 269.261 -1.236 10 0 CAAERM CO[C@H]1CN(C(=O)Cn2cnnn2)[C@](C)(C(=O)[O-])C1 ZINC000702752368 656742443 /nfs/dbraw/zinc/74/24/43/656742443.db2.gz HYDFHDAQWCLZHL-XCBNKYQSSA-N -1 0 269.261 -1.236 10 0 CAAERM COC[C@H](O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689213482 954644843 /nfs/dbraw/zinc/64/48/43/954644843.db2.gz LUIDKISYFLDSBF-SFYZADRCSA-N -1 0 282.318 -1.623 10 0 CAAERM C[N+](C)(C)CCOC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-] ZINC000082203639 717135474 /nfs/dbraw/zinc/13/54/74/717135474.db2.gz SLOOLMPDYVGWKR-LLVKDONJSA-O -1 0 278.281 -1.084 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCS(=O)(=O)C[C@H]1C ZINC000713216893 955078459 /nfs/dbraw/zinc/07/84/59/955078459.db2.gz MRYFMAWBJXNOOR-RNFRBKRXSA-N -1 0 265.287 -1.269 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCS(=O)(=O)N(C)C ZINC000713214351 955078486 /nfs/dbraw/zinc/07/84/86/955078486.db2.gz CYMZCMCSNOKYAB-ZCFIWIBFSA-N -1 0 268.291 -1.906 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCS(=O)(=O)N(C)C ZINC000713214350 955078502 /nfs/dbraw/zinc/07/85/02/955078502.db2.gz CYMZCMCSNOKYAB-LURJTMIESA-N -1 0 268.291 -1.906 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCS(=O)(=O)CC1 ZINC000713214347 955078642 /nfs/dbraw/zinc/07/86/42/955078642.db2.gz CTCWOLAJCFVXRN-ZCFIWIBFSA-N -1 0 251.260 -1.657 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCCNS(C)(=O)=O ZINC000713219932 955079396 /nfs/dbraw/zinc/07/93/96/955079396.db2.gz XLHUZSFRRZCBAJ-ZCFIWIBFSA-N -1 0 268.291 -1.859 10 0 CAAERM CCNC(=O)CN(C)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694807577 968952627 /nfs/dbraw/zinc/95/26/27/968952627.db2.gz IZJLBMZRLFUSKK-QMMMGPOBSA-N -1 0 257.290 -1.260 10 0 CAAERM CCS(=O)(=O)CCNC(=O)[C@H](OC)C(=O)[O-] ZINC000713213961 969067008 /nfs/dbraw/zinc/06/70/08/969067008.db2.gz BDHXXDSHPKSXAJ-LURJTMIESA-N -1 0 253.276 -1.363 10 0 CAAERM CN1CCN(C(=O)[C@@H]2CC(C(=O)[O-])=NO2)C[C@H]1CO ZINC000687592737 954616786 /nfs/dbraw/zinc/61/67/86/954616786.db2.gz NDQTVGIYVIYPPJ-CBAPKCEASA-N -1 0 271.273 -1.649 10 0 CAAERM CN1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C[C@@H]1CO ZINC000687592573 954617574 /nfs/dbraw/zinc/61/75/74/954617574.db2.gz KQGAJHMQERNKOA-NXEZZACHSA-N -1 0 271.317 -1.720 10 0 CAAERM CN1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C[C@H]1CO ZINC000687592575 954617471 /nfs/dbraw/zinc/61/74/71/954617471.db2.gz KQGAJHMQERNKOA-VHSXEESVSA-N -1 0 271.317 -1.720 10 0 CAAERM CN1CCN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C[C@@H]1CO ZINC000687592742 954619921 /nfs/dbraw/zinc/61/99/21/954619921.db2.gz NDQTVGIYVIYPPJ-VXNVDRBHSA-N -1 0 271.273 -1.649 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1COC[C@@H]1O ZINC000689185516 954640421 /nfs/dbraw/zinc/64/04/21/954640421.db2.gz QCYGLMILVQVIST-CSMHCCOUSA-N -1 0 280.302 -1.871 10 0 CAAERM COC(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689186085 954640803 /nfs/dbraw/zinc/64/08/03/954640803.db2.gz SDWSHZPAPJDBNI-LURJTMIESA-N -1 0 266.275 -1.457 10 0 CAAERM C[S@](=O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689191758 954642292 /nfs/dbraw/zinc/64/22/92/954642292.db2.gz SRTARXIMFSFAPZ-GYKQLYQFSA-N -1 0 284.359 -1.252 10 0 CAAERM Cn1ncc(CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])n1 ZINC000689197276 954641622 /nfs/dbraw/zinc/64/16/22/954641622.db2.gz UBLRSFVBCKCFLJ-QMMMGPOBSA-N -1 0 289.317 -1.302 10 0 CAAERM NC(=O)C1CN(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC000689196067 954641649 /nfs/dbraw/zinc/64/16/49/954641649.db2.gz MPTFYIWRMXGNBX-ZETCQYMHSA-N -1 0 277.302 -1.803 10 0 CAAERM CO[C@@H]1CN(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])C[C@H]1O ZINC000689192550 954641869 /nfs/dbraw/zinc/64/18/69/954641869.db2.gz YLCYTDFFFCAFID-DJLDLDEBSA-N -1 0 294.329 -1.528 10 0 CAAERM CN(C)C(=O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689197286 954641912 /nfs/dbraw/zinc/64/19/12/954641912.db2.gz UJOMMCODKOYLQZ-QMMMGPOBSA-N -1 0 293.345 -1.152 10 0 CAAERM C[C@H](CC(N)=O)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199551 954643638 /nfs/dbraw/zinc/64/36/38/954643638.db2.gz CKKWQICXAFXGKP-RQJHMYQMSA-N -1 0 279.318 -1.366 10 0 CAAERM CC(C)[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(N)=O ZINC000689199154 954643712 /nfs/dbraw/zinc/64/37/12/954643712.db2.gz HLIJWBWUTAFUPA-YUMQZZPRSA-N -1 0 293.345 -1.120 10 0 CAAERM COC(=O)[C@H](C)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689200353 954643965 /nfs/dbraw/zinc/64/39/65/954643965.db2.gz FQVAUWGQIWOOOF-BQBZGAKWSA-N -1 0 280.302 -1.069 10 0 CAAERM CCCNC(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689201599 954644120 /nfs/dbraw/zinc/64/41/20/954644120.db2.gz VRXIUSJMHNBCIH-QMMMGPOBSA-N -1 0 293.345 -1.104 10 0 CAAERM COC(=O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689203727 954645400 /nfs/dbraw/zinc/64/54/00/954645400.db2.gz ZKJWDDYEODZVKV-ZETCQYMHSA-N -1 0 280.302 -1.067 10 0 CAAERM CN(CCOCCO)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689222406 954646930 /nfs/dbraw/zinc/64/69/30/954646930.db2.gz KYVLYHBKXACKRD-VIFPVBQESA-N -1 0 296.345 -1.279 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](O)[C@H](CO)C1 ZINC000689217835 954647023 /nfs/dbraw/zinc/64/70/23/954647023.db2.gz QRYLTZMCJRCTFP-XHNCKOQMSA-N -1 0 294.329 -1.935 10 0 CAAERM CN(CC(N)=O)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689235999 954648254 /nfs/dbraw/zinc/64/82/54/954648254.db2.gz PSVQULDBHKKWMW-LURJTMIESA-N -1 0 265.291 -1.803 10 0 CAAERM CON(C)C(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689239396 954649456 /nfs/dbraw/zinc/64/94/56/954649456.db2.gz LIKUXPFIECQEMR-ZETCQYMHSA-N -1 0 295.317 -1.610 10 0 CAAERM CN(CCS(=O)(=O)CC(=O)[O-])CC(C)(CO)CO ZINC000689274588 954651960 /nfs/dbraw/zinc/65/19/60/954651960.db2.gz HVEHGNHMUOHGFP-UHFFFAOYSA-N -1 0 283.346 -1.592 10 0 CAAERM Cn1nncc1CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689254852 954652019 /nfs/dbraw/zinc/65/20/19/954652019.db2.gz PJOMELCSIZQOAT-QMMMGPOBSA-N -1 0 289.317 -1.302 10 0 CAAERM O=C([O-])C1(C(=O)N[C@@H]2COC[C@H]2O)CCOCC1 ZINC000689289426 954652050 /nfs/dbraw/zinc/65/20/50/954652050.db2.gz BRBVXCIQXJFTKZ-HTQZYQBOSA-N -1 0 259.258 -1.256 10 0 CAAERM CN(CCS(=O)(=O)CC(=O)[O-])[C@H]1CCN(C)C1=O ZINC000690336196 954671430 /nfs/dbraw/zinc/67/14/30/954671430.db2.gz VDKUHGABNZESPG-QMMMGPOBSA-N -1 0 278.330 -1.352 10 0 CAAERM COC(=O)N(C)CCNC(=O)c1cn(CC(=O)[O-])nn1 ZINC000689551009 954661094 /nfs/dbraw/zinc/66/10/94/954661094.db2.gz ANJUKWOTGUOOAD-UHFFFAOYSA-N -1 0 285.260 -1.209 10 0 CAAERM CN(C(=O)[C@@H]1CC(C(=O)[O-])=NO1)[C@@H]1CCN(C)C1=O ZINC000690128231 954668385 /nfs/dbraw/zinc/66/83/85/954668385.db2.gz AEVQYIGKZIUWPW-SFYZADRCSA-N -1 0 269.257 -1.095 10 0 CAAERM CN(CCS(=O)(=O)CC(=O)[O-])[C@@H]1CCN(C)C1=O ZINC000690336195 954671959 /nfs/dbraw/zinc/67/19/59/954671959.db2.gz VDKUHGABNZESPG-MRVPVSSYSA-N -1 0 278.330 -1.352 10 0 CAAERM CS(=O)(=O)N1CC[C@@H](CNC(=O)COCC(=O)[O-])C1 ZINC000690669905 954675002 /nfs/dbraw/zinc/67/50/02/954675002.db2.gz ZKVVSLSNDCSKOF-QMMMGPOBSA-N -1 0 294.329 -1.515 10 0 CAAERM NC(=O)N[C@@H]1CCN(CCS(=O)(=O)CC(=O)[O-])C1 ZINC000690808457 954676460 /nfs/dbraw/zinc/67/64/60/954676460.db2.gz XVDAVCSIJPXZMP-SSDOTTSWSA-N -1 0 279.318 -1.772 10 0 CAAERM CN1C(=O)N=NC1CNC(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000692275477 954694761 /nfs/dbraw/zinc/69/47/61/954694761.db2.gz JVRIGUIDRXIKCY-ZCFIWIBFSA-N -1 0 285.260 -1.484 10 0 CAAERM C[C@H](CNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1)S(N)(=O)=O ZINC000692990485 954713498 /nfs/dbraw/zinc/71/34/98/954713498.db2.gz CHCUQPWFKYLYJN-FSDSQADBSA-N -1 0 279.318 -1.174 10 0 CAAERM Cn1nnc(CNC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)n1 ZINC000692993676 954714487 /nfs/dbraw/zinc/71/44/87/954714487.db2.gz ZNRHTXGBZSPJQX-IZLXSQMJSA-N -1 0 254.250 -1.128 10 0 CAAERM O=C(N[C@H]1C[C@H](C(=O)[O-])C1)[C@@H]1CC(=O)NC(=O)N1 ZINC000692994031 954714887 /nfs/dbraw/zinc/71/48/87/954714887.db2.gz ZNQSMHZFHRNSKF-ZLUOBGJFSA-N -1 0 255.230 -1.436 10 0 CAAERM CS(=O)(=O)NCCNC(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000693050202 954725672 /nfs/dbraw/zinc/72/56/72/954725672.db2.gz FFLAHTLHWFFYFF-LJGSYFOKSA-N -1 0 279.318 -1.302 10 0 CAAERM CS(=O)(=O)NCCNC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693414103 954743016 /nfs/dbraw/zinc/74/30/16/954743016.db2.gz FFLAHTLHWFFYFF-KNVOCYPGSA-N -1 0 279.318 -1.302 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)CCCC(=O)[O-])C[C@H]1C(N)=O ZINC000693444353 954748744 /nfs/dbraw/zinc/74/87/44/954748744.db2.gz LVKFSXZKGMCUSQ-KNVOCYPGSA-N -1 0 271.273 -1.714 10 0 CAAERM NC(=O)[C@@H]1CN(C(=O)CCCC(=O)[O-])C[C@H]1C(N)=O ZINC000693444354 954748913 /nfs/dbraw/zinc/74/89/13/954748913.db2.gz LVKFSXZKGMCUSQ-RNFRBKRXSA-N -1 0 271.273 -1.714 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)CCC(=O)[O-])C[C@H]1C(N)=O ZINC000693448268 954751037 /nfs/dbraw/zinc/75/10/37/954751037.db2.gz ZLWYSXPCEIOAKA-OLQVQODUSA-N -1 0 257.246 -2.104 10 0 CAAERM NC(=O)[C@H]1CN(C(=O)CCC(=O)[O-])C[C@@H]1C(N)=O ZINC000693448282 954751067 /nfs/dbraw/zinc/75/10/67/954751067.db2.gz ZLWYSXPCEIOAKA-WDSKDSINSA-N -1 0 257.246 -2.104 10 0 CAAERM C[C@H](C(=O)[O-])C(=O)N1C[C@H](C(N)=O)[C@@H](C(N)=O)C1 ZINC000693460937 954754530 /nfs/dbraw/zinc/75/45/30/954754530.db2.gz IDGQQWORCAIXGR-ZLUOBGJFSA-N -1 0 257.246 -2.248 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N[C@H]2CCNC2=O)nn1 ZINC000693947215 954771040 /nfs/dbraw/zinc/77/10/40/954771040.db2.gz RXBOWYVRZSWOIB-YFKPBYRVSA-N -1 0 253.218 -2.019 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCS(=O)CC2)C1=O ZINC000694801404 954792993 /nfs/dbraw/zinc/79/29/93/954792993.db2.gz HKIPHJMORIAKBH-QMMMGPOBSA-N -1 0 260.315 -1.264 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCS(=O)CC2)C1=O ZINC000694801402 954793869 /nfs/dbraw/zinc/79/38/69/954793869.db2.gz HKIPHJMORIAKBH-MRVPVSSYSA-N -1 0 260.315 -1.264 10 0 CAAERM CN(C)C(=O)CN(C)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694805583 954794737 /nfs/dbraw/zinc/79/47/37/954794737.db2.gz AWCPRTKZKZNGGO-QMMMGPOBSA-N -1 0 257.290 -1.308 10 0 CAAERM C[C@@H]1C(=O)NCCN1[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694802157 954794747 /nfs/dbraw/zinc/79/47/47/954794747.db2.gz DNBPJXSHMXHCML-SFYZADRCSA-N -1 0 255.274 -1.508 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCNC(=O)CC2)C1=O ZINC000694807087 954794787 /nfs/dbraw/zinc/79/47/87/954794787.db2.gz GQKJNFAGXLRAPW-QMMMGPOBSA-N -1 0 255.274 -1.506 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCN3C(=O)CC[C@@H]3C2)C1=O ZINC000694804798 954795166 /nfs/dbraw/zinc/79/51/66/954795166.db2.gz VCIMSVHHMDTJJQ-ZJUUUORDSA-N -1 0 281.312 -1.022 10 0 CAAERM C[C@@H]1C(=O)NCCN1[C@@H]1CCN(CC(=O)[O-])C1=O ZINC000694802151 954795493 /nfs/dbraw/zinc/79/54/93/954795493.db2.gz DNBPJXSHMXHCML-HTQZYQBOSA-N -1 0 255.274 -1.508 10 0 CAAERM CO[C@@H]1CN([C@@H]2CCN(CC(=O)[O-])C2=O)C[C@H]1O ZINC000694802630 954795585 /nfs/dbraw/zinc/79/55/85/954795585.db2.gz IAOMDMVGGNPGTM-IWSPIJDZSA-N -1 0 258.274 -1.637 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCCNC(=O)C2)C1=O ZINC000694803834 954795822 /nfs/dbraw/zinc/79/58/22/954795822.db2.gz OHADCGSZVASJMO-MRVPVSSYSA-N -1 0 255.274 -1.506 10 0 CAAERM CN(Cc1cn(C)nn1)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000694919274 954799270 /nfs/dbraw/zinc/79/92/70/954799270.db2.gz ICNDBULVMUADRK-VIFPVBQESA-N -1 0 267.289 -1.068 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N2CCOC[C@H]2CCO)nn1 ZINC000694916818 954799315 /nfs/dbraw/zinc/79/93/15/954799315.db2.gz NWZMKXPCHKNYSN-MRVPVSSYSA-N -1 0 284.272 -1.414 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCOC[C@H](O)C2)C1=O ZINC000694958581 954801045 /nfs/dbraw/zinc/80/10/45/954801045.db2.gz KRGUQVCSSYAYDZ-BDAKNGLRSA-N -1 0 258.274 -1.635 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCOC[C@@H](O)C2)C1=O ZINC000694958582 954801944 /nfs/dbraw/zinc/80/19/44/954801944.db2.gz KRGUQVCSSYAYDZ-DTWKUNHWSA-N -1 0 258.274 -1.635 10 0 CAAERM Cn1nnc(C(=O)NCC2(C(=O)[O-])CCOCC2)n1 ZINC000697191811 954822402 /nfs/dbraw/zinc/82/24/02/954822402.db2.gz BWEGLFKFJAUSAT-UHFFFAOYSA-N -1 0 269.261 -1.179 10 0 CAAERM C[C@@H](CNC(=O)c1cn(CC(=O)[O-])nn1)S(C)(=O)=O ZINC000697614204 954829292 /nfs/dbraw/zinc/82/92/92/954829292.db2.gz WVFGQMXJDZUHAQ-LURJTMIESA-N -1 0 290.301 -1.474 10 0 CAAERM O=C([O-])CS(=O)(=O)CCN1C[C@@H](O)C[C@H]1CO ZINC000698212422 954841829 /nfs/dbraw/zinc/84/18/29/954841829.db2.gz OTGTZNPZDMBUFZ-YUMQZZPRSA-N -1 0 267.303 -2.087 10 0 CAAERM CN1CCOC[C@H]1CNC(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000700177908 954862391 /nfs/dbraw/zinc/86/23/91/954862391.db2.gz SSSNBMLZYQLBCY-NXEZZACHSA-N -1 0 287.316 -1.188 10 0 CAAERM CN1CCOC[C@@H]1CNC(=O)[C@@H]1CC(C(=O)[O-])=NO1 ZINC000700219903 954862523 /nfs/dbraw/zinc/86/25/23/954862523.db2.gz VTCALTNXHXHAPI-CBAPKCEASA-N -1 0 271.273 -1.337 10 0 CAAERM NC(=O)CN1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1 ZINC000700779463 954873148 /nfs/dbraw/zinc/87/31/48/954873148.db2.gz ZZNVCVPSVPCZAF-UHFFFAOYSA-N -1 0 269.301 -1.129 10 0 CAAERM NC(=O)CN1CCN(C(=O)CCCC(=O)[O-])CC1 ZINC000700825777 954876850 /nfs/dbraw/zinc/87/68/50/954876850.db2.gz BHIVKUMTGACBGU-UHFFFAOYSA-N -1 0 257.290 -1.129 10 0 CAAERM NC(=O)CN1CCN(C(=O)C2(C(=O)[O-])CC2)CC1 ZINC000700778342 954874675 /nfs/dbraw/zinc/87/46/75/954874675.db2.gz UJPKDHOKHIUCCG-UHFFFAOYSA-N -1 0 255.274 -1.519 10 0 CAAERM NC(=O)CN1CCC(NC(=O)C2(C(=O)[O-])CC2)CC1 ZINC000701044609 954880141 /nfs/dbraw/zinc/88/01/41/954880141.db2.gz BIKCNGMFWQFPFR-UHFFFAOYSA-N -1 0 269.301 -1.083 10 0 CAAERM NC(=O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000701859152 954890551 /nfs/dbraw/zinc/89/05/51/954890551.db2.gz DWLYWLCPVUZVEH-LURJTMIESA-N -1 0 265.291 -1.755 10 0 CAAERM NC(=O)NC1CCN(CCS(=O)(=O)CC(=O)[O-])CC1 ZINC000702145576 954894532 /nfs/dbraw/zinc/89/45/32/954894532.db2.gz IWTZCMLCVBZBFM-UHFFFAOYSA-N -1 0 293.345 -1.382 10 0 CAAERM C[C@@H]1CN([C@H]2CCN(CC(=O)[O-])C2=O)C[C@@H](CO)O1 ZINC000702144881 954895072 /nfs/dbraw/zinc/89/50/72/954895072.db2.gz JCDMEYZAXSWQTB-UTLUCORTSA-N -1 0 272.301 -1.247 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCC[C@](O)(CO)C2)C1=O ZINC000702248204 954899233 /nfs/dbraw/zinc/89/92/33/954899233.db2.gz RTWBCKOIEWCOOS-JOYOIKCWSA-N -1 0 272.301 -1.509 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCC[C@](O)(CO)C2)C1=O ZINC000702248197 954899732 /nfs/dbraw/zinc/89/97/32/954899732.db2.gz RTWBCKOIEWCOOS-BXKDBHETSA-N -1 0 272.301 -1.509 10 0 CAAERM O=C([O-])CN1CC[C@@H](N2CCC[C@@](O)(CO)C2)C1=O ZINC000702248206 954900391 /nfs/dbraw/zinc/90/03/91/954900391.db2.gz RTWBCKOIEWCOOS-SKDRFNHKSA-N -1 0 272.301 -1.509 10 0 CAAERM O=C([O-])CN1CC[C@H](N2CCC[C@@](O)(CO)C2)C1=O ZINC000702248200 954900413 /nfs/dbraw/zinc/90/04/13/954900413.db2.gz RTWBCKOIEWCOOS-CABZTGNLSA-N -1 0 272.301 -1.509 10 0 CAAERM C[C@@H](CNC(=O)N1CC(NS(C)(=O)=O)C1)C(=O)[O-] ZINC000702957344 954906793 /nfs/dbraw/zinc/90/67/93/954906793.db2.gz AKMCLQSSKJRWDL-LURJTMIESA-N -1 0 279.318 -1.350 10 0 CAAERM CS(=O)(=O)N[C@@H]1CCN(C(=O)COCC(=O)[O-])C1 ZINC000702975482 954908935 /nfs/dbraw/zinc/90/89/35/954908935.db2.gz LPIXJTJQXYEVMT-SSDOTTSWSA-N -1 0 280.302 -1.762 10 0 CAAERM CS(=O)(=O)N[C@H]1CCN(C(=O)COCC(=O)[O-])C1 ZINC000702975485 954908979 /nfs/dbraw/zinc/90/89/79/954908979.db2.gz LPIXJTJQXYEVMT-ZETCQYMHSA-N -1 0 280.302 -1.762 10 0 CAAERM CS(=O)(=O)N1CCCN(C(=O)COCC(=O)[O-])CC1 ZINC000703167052 954910475 /nfs/dbraw/zinc/91/04/75/954910475.db2.gz MCIYFVDVOZQRFP-UHFFFAOYSA-N -1 0 294.329 -1.419 10 0 CAAERM CN(C(=O)[C@H]1CC(C(=O)[O-])=NO1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000703506483 954912187 /nfs/dbraw/zinc/91/21/87/954912187.db2.gz SVMKLCHJXCUANE-GKROBHDKSA-N -1 0 269.257 -1.062 10 0 CAAERM CN1CCC[C@H](NC(=O)c2cn(CC(=O)[O-])nn2)C1=O ZINC000704386134 954924620 /nfs/dbraw/zinc/92/46/20/954924620.db2.gz JZZBHZWYDJATNG-ZETCQYMHSA-N -1 0 281.272 -1.287 10 0 CAAERM CN1CCC[C@H](NC(=O)[C@H]2CC(C(=O)[O-])=NO2)C1=O ZINC000704388975 954924657 /nfs/dbraw/zinc/92/46/57/954924657.db2.gz WXZALXONUJCKOO-POYBYMJQSA-N -1 0 269.257 -1.047 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N2C[C@@H](CO)[C@H](CO)C2)C1 ZINC000704414664 954925481 /nfs/dbraw/zinc/92/54/81/954925481.db2.gz DZLZREMAQRUJHJ-ZKWXMUAHSA-N -1 0 272.257 -1.725 10 0 CAAERM O=C([O-])CS(=O)(=O)CCN1C[C@H](CO)[C@H](CO)C1 ZINC000704512146 954926145 /nfs/dbraw/zinc/92/61/45/954926145.db2.gz PVGNIWQUGVRRKL-DTORHVGOSA-N -1 0 281.330 -1.982 10 0 CAAERM COC[C@@H]1CN(CCS(=O)(=O)CC(=O)[O-])CCO1 ZINC000705839055 954940342 /nfs/dbraw/zinc/94/03/42/954940342.db2.gz AIQWUVIEOQTRTM-VIFPVBQESA-N -1 0 281.330 -1.167 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N[C@@H]2CCOC[C@H]2O)C1 ZINC000706751398 954954932 /nfs/dbraw/zinc/95/49/32/954954932.db2.gz OUHMSTMWCYLOHD-NJUXHZRNSA-N -1 0 258.230 -1.518 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C1 ZINC000707481203 954973403 /nfs/dbraw/zinc/97/34/03/954973403.db2.gz KIXCPELHPSAAQP-BWZBUEFSSA-N -1 0 291.329 -1.078 10 0 CAAERM C[C@@H]1CN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)CCS1(=O)=O ZINC000707488163 954973437 /nfs/dbraw/zinc/97/34/37/954973437.db2.gz WWSZTNBXIHUXEY-HTRCEHHLSA-N -1 0 290.297 -1.139 10 0 CAAERM CC(C)(CNS(C)(=O)=O)NC(=O)COCC(=O)[O-] ZINC000708240147 954994695 /nfs/dbraw/zinc/99/46/95/954994695.db2.gz JAJQBHHRAZKZQM-UHFFFAOYSA-N -1 0 282.318 -1.468 10 0 CAAERM CCN1CC[C@H](NCCS(=O)(=O)CC(=O)[O-])C1=O ZINC000708578893 955001869 /nfs/dbraw/zinc/00/18/69/955001869.db2.gz NYZNRCQWBHRKSD-QMMMGPOBSA-N -1 0 278.330 -1.304 10 0 CAAERM CCN1CC[C@@H](NC(=O)c2cn(CC(=O)[O-])nn2)C1=O ZINC000708647126 955002819 /nfs/dbraw/zinc/00/28/19/955002819.db2.gz LNQBVAXZDXNGDP-SSDOTTSWSA-N -1 0 281.272 -1.287 10 0 CAAERM CN([C@@H]1CCN(CC(=O)[O-])C1=O)[C@@H]1COC[C@H]1O ZINC000708767051 955003470 /nfs/dbraw/zinc/00/34/70/955003470.db2.gz VCFMLZRUNYPHTO-IWSPIJDZSA-N -1 0 258.274 -1.637 10 0 CAAERM CN([C@@H]1COC[C@H]1O)[C@H]1CCN(CC(=O)[O-])C1=O ZINC000708835721 955004388 /nfs/dbraw/zinc/00/43/88/955004388.db2.gz VCFMLZRUNYPHTO-DJLDLDEBSA-N -1 0 258.274 -1.637 10 0 CAAERM Cn1cc(C(=O)NC[C@@](C)(O)C(=O)[O-])n(C)c1=O ZINC000710394219 955025280 /nfs/dbraw/zinc/02/52/80/955025280.db2.gz IIWGGAOZDBLHFE-SNVBAGLBSA-N -1 0 257.246 -1.711 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@@H](C)S(N)(=O)=O ZINC000713255086 955087283 /nfs/dbraw/zinc/08/72/83/955087283.db2.gz WQFHPIOSFKDVTJ-UHNVWZDZSA-N -1 0 254.264 -2.121 10 0 CAAERM O=C([O-])Cn1cc(C(=O)N[C@@H]2COCC[C@H]2O)nn1 ZINC000711014412 955034397 /nfs/dbraw/zinc/03/43/97/955034397.db2.gz DIAFDOVPYFIQID-HTQZYQBOSA-N -1 0 270.245 -1.758 10 0 CAAERM COCC(COC)S(=O)(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000711215429 955035008 /nfs/dbraw/zinc/03/50/08/955035008.db2.gz CUBDJSYXZHVIFJ-SECBINFHSA-N -1 0 297.329 -1.237 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCO[C@@H](C(=O)[O-])C1 ZINC000711285709 955036321 /nfs/dbraw/zinc/03/63/21/955036321.db2.gz HSZXMZAMVJGQLI-DJLDLDEBSA-N -1 0 279.314 -1.416 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N[C@@H](C)CC(=O)[O-] ZINC000711302184 955036954 /nfs/dbraw/zinc/03/69/54/955036954.db2.gz XEMFSKDXYUOLNA-XLPZGREQSA-N -1 0 294.329 -1.039 10 0 CAAERM CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@H](C)CC(=O)[O-] ZINC000711302181 955037404 /nfs/dbraw/zinc/03/74/04/955037404.db2.gz XEMFSKDXYUOLNA-GJMOJQLCSA-N -1 0 294.329 -1.039 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(CCS(C)(=O)=O)CCO1 ZINC000711505312 955038943 /nfs/dbraw/zinc/03/89/43/955038943.db2.gz FVQDTBGHTYWFTA-JTQLQIEISA-N -1 0 281.330 -1.167 10 0 CAAERM COCCS(=O)(=O)N1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711565908 955053680 /nfs/dbraw/zinc/05/36/80/955053680.db2.gz UFMPRMOLKGGNJG-SNVBAGLBSA-N -1 0 297.329 -1.235 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(C(=O)[C@H]2CCC(=O)N2)CCO1 ZINC000711564575 955054850 /nfs/dbraw/zinc/05/48/50/955054850.db2.gz JKOWIIFHGYBWDV-PELKAZGASA-N -1 0 286.284 -1.406 10 0 CAAERM COC[C@@H](OC)C(=O)N1CCO[C@@](COC)(C(=O)[O-])C1 ZINC000711577764 955055327 /nfs/dbraw/zinc/05/53/27/955055327.db2.gz ABRGPLOJNNQJMU-SKDRFNHKSA-N -1 0 291.300 -1.024 10 0 CAAERM Cc1ccc(S(=O)(=O)NC[C@@](C)(O)C(=O)[O-])nn1 ZINC000711620060 955055918 /nfs/dbraw/zinc/05/59/18/955055918.db2.gz DJQMZTQAVGVJQQ-SECBINFHSA-N -1 0 275.286 -1.101 10 0 CAAERM COC[C@H](OC)C(=O)N1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711577762 955055955 /nfs/dbraw/zinc/05/59/55/955055955.db2.gz ABRGPLOJNNQJMU-JOYOIKCWSA-N -1 0 291.300 -1.024 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(S(=O)(=O)NC2CC2)CCO1 ZINC000711583351 955055967 /nfs/dbraw/zinc/05/59/67/955055967.db2.gz UMPLNTTWAXWMNR-SNVBAGLBSA-N -1 0 294.329 -1.215 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(CC(=O)N(C)C)CCO1 ZINC000711583383 955056536 /nfs/dbraw/zinc/05/65/36/955056536.db2.gz XCPYEABECQFQCG-NSHDSACASA-N -1 0 260.290 -1.123 10 0 CAAERM C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000711676271 955058189 /nfs/dbraw/zinc/05/81/89/955058189.db2.gz TZJCPWSSWKYRNB-MHSYXAOVSA-N -1 0 290.297 -1.235 10 0 CAAERM C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)COCC(=O)[O-] ZINC000711708337 955058590 /nfs/dbraw/zinc/05/85/90/955058590.db2.gz SJSWNOUOMUQPQV-RQJHMYQMSA-N -1 0 265.287 -1.363 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCC[C@@H](CO)[C@H]1CO ZINC000713204179 955075744 /nfs/dbraw/zinc/07/57/44/955075744.db2.gz HBXYIQDTSJIGKV-DJLDLDEBSA-N -1 0 261.274 -1.322 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCN2C(=O)NC[C@H]2C1 ZINC000713207663 955076438 /nfs/dbraw/zinc/07/64/38/955076438.db2.gz SCSITRRMCZQXBN-NKWVEPMBSA-N -1 0 257.246 -1.678 10 0 CAAERM CNC(=O)CN1CCN(C(=O)[C@H](OC)C(=O)[O-])CC1 ZINC000713210338 955076648 /nfs/dbraw/zinc/07/66/48/955076648.db2.gz PEQUBVXLUVYULK-VIFPVBQESA-N -1 0 273.289 -2.024 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCN2C(=O)NC[C@H]2C1 ZINC000713207660 955077310 /nfs/dbraw/zinc/07/73/10/955077310.db2.gz SCSITRRMCZQXBN-BQBZGAKWSA-N -1 0 257.246 -1.678 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@H](C)CS(C)(=O)=O ZINC000713215469 955078114 /nfs/dbraw/zinc/07/81/14/955078114.db2.gz IEXASLNWOBIZRZ-RITPCOANSA-N -1 0 253.276 -1.365 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCCS(=O)(=O)CC1 ZINC000713217817 955078218 /nfs/dbraw/zinc/07/82/18/955078218.db2.gz QWKFCPZJVXQCAS-ZETCQYMHSA-N -1 0 265.287 -1.267 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1C[C@](C)(CO)[C@](C)(CO)C1 ZINC000713216052 955078295 /nfs/dbraw/zinc/07/82/95/955078295.db2.gz JHGIKZSVFYTWSE-KPXOXKRLSA-N -1 0 275.301 -1.075 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000713223791 955080150 /nfs/dbraw/zinc/08/01/50/955080150.db2.gz KMNMZWLFQTUPPU-YUMQZZPRSA-N -1 0 294.329 -1.422 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@H]1CCCS1(=O)=O ZINC000713218399 955080191 /nfs/dbraw/zinc/08/01/91/955080191.db2.gz SWBACNXXGROMQP-RQJHMYQMSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000713223788 955080318 /nfs/dbraw/zinc/08/03/18/955080318.db2.gz KMNMZWLFQTUPPU-SFYZADRCSA-N -1 0 294.329 -1.422 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NCCN1CCCS1(=O)=O ZINC000713233371 955081247 /nfs/dbraw/zinc/08/12/47/955081247.db2.gz GMJPPMPGNHIIBN-SSDOTTSWSA-N -1 0 280.302 -1.762 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000713224364 955081412 /nfs/dbraw/zinc/08/14/12/955081412.db2.gz NFSQNCSMTDTUDH-SFYZADRCSA-N -1 0 294.329 -1.374 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCC(O)(C(N)=O)CC1 ZINC000713235629 955082607 /nfs/dbraw/zinc/08/26/07/955082607.db2.gz NZFGMOTVRRPZGS-ZCFIWIBFSA-N -1 0 260.246 -2.075 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N(C)CCNS(C)(=O)=O ZINC000713245680 955085570 /nfs/dbraw/zinc/08/55/70/955085570.db2.gz OQNYQHSOPLRTNS-ZCFIWIBFSA-N -1 0 268.291 -1.906 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@@H](C)CN1CCOCC1 ZINC000713242602 955083731 /nfs/dbraw/zinc/08/37/31/955083731.db2.gz UVPQKUOIIRFNSI-IUCAKERBSA-N -1 0 260.290 -1.077 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@H](C)S(N)(=O)=O ZINC000713255079 955087148 /nfs/dbraw/zinc/08/71/48/955087148.db2.gz WQFHPIOSFKDVTJ-CRCLSJGQSA-N -1 0 254.264 -2.121 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCC1(S(C)(=O)=O)CC1 ZINC000713270789 955089301 /nfs/dbraw/zinc/08/93/01/955089301.db2.gz WYTDSIPDXYIQJK-LURJTMIESA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000713270036 955089427 /nfs/dbraw/zinc/08/94/27/955089427.db2.gz UEHJMCHPHOEYMZ-SSDOTTSWSA-N -1 0 280.302 -1.810 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000713270038 955089440 /nfs/dbraw/zinc/08/94/40/955089440.db2.gz UEHJMCHPHOEYMZ-ZETCQYMHSA-N -1 0 280.302 -1.810 10 0 CAAERM CS(=O)(=O)[C@H]1C[C@H](NC(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000714251371 955102775 /nfs/dbraw/zinc/10/27/75/955102775.db2.gz RJQNGFPOPVQPAW-ATRFCDNQSA-N -1 0 290.297 -1.092 10 0 CAAERM COC(=O)C1(O)CN(C(=O)CSCC(=O)[O-])C1 ZINC000714407445 955106671 /nfs/dbraw/zinc/10/66/71/955106671.db2.gz SSFMUSQFZKWWGR-UHFFFAOYSA-N -1 0 263.271 -1.450 10 0 CAAERM COC(=O)C1(O)CN(C(=O)C2(C(=O)[O-])CCC2)C1 ZINC000714457081 955107239 /nfs/dbraw/zinc/10/72/39/955107239.db2.gz IDRZHWDYDRLXQH-UHFFFAOYSA-N -1 0 257.242 -1.012 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@@H](C)NC(C)=O ZINC000715732022 955115456 /nfs/dbraw/zinc/11/54/56/955115456.db2.gz KDZGOQVHIUJYMH-SSDOTTSWSA-N -1 0 274.273 -1.013 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)CN(C)C(C)=O ZINC000715733967 955115615 /nfs/dbraw/zinc/11/56/15/955115615.db2.gz SXVREOJJARISKU-UHFFFAOYSA-N -1 0 274.273 -1.059 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)[C@H](C)S(C)(=O)=O ZINC000715745810 955116953 /nfs/dbraw/zinc/11/69/53/955116953.db2.gz QLPZERJTOFRBEO-ZETCQYMHSA-N -1 0 295.313 -1.104 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)c1cn[nH]n1 ZINC000715791474 955119304 /nfs/dbraw/zinc/11/93/04/955119304.db2.gz XYHHWCSARQOJCM-UHFFFAOYSA-N -1 0 256.218 -1.105 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])C(=O)Cn1cncn1 ZINC000715796370 955119560 /nfs/dbraw/zinc/11/95/60/955119560.db2.gz OFXCBUANPLSVIK-UHFFFAOYSA-N -1 0 270.245 -1.246 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])S(=O)(=O)NC1CC1 ZINC000715789081 955119826 /nfs/dbraw/zinc/11/98/26/955119826.db2.gz PIUVYGGREQUQGX-UHFFFAOYSA-N -1 0 280.302 -1.067 10 0 CAAERM CNS(=O)(=O)N(CCC(=O)OC)CC(=O)[O-] ZINC000715785698 955120041 /nfs/dbraw/zinc/12/00/41/955120041.db2.gz BUSSSGSDHUNEJV-UHFFFAOYSA-N -1 0 254.264 -1.600 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])CC(=O)N1CCOCC1 ZINC000715827039 955123011 /nfs/dbraw/zinc/12/30/11/955123011.db2.gz NXKULBXISMZUIJ-UHFFFAOYSA-N -1 0 288.300 -1.205 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)[C@H]1CC[C@H]1C(=O)[O-] ZINC000719701875 955171235 /nfs/dbraw/zinc/17/12/35/955171235.db2.gz LQFWEIKKWYSIFZ-NKWVEPMBSA-N -1 0 264.303 -1.156 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)c1cn(CC(=O)[O-])nn1 ZINC000719722798 955171700 /nfs/dbraw/zinc/17/17/00/955171700.db2.gz WNIVYULHDZGTOS-UHFFFAOYSA-N -1 0 291.289 -2.277 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)COCC(=O)[O-] ZINC000720583451 955180032 /nfs/dbraw/zinc/18/00/32/955180032.db2.gz LHUUVIFPOZDHDT-UHFFFAOYSA-N -1 0 275.261 -2.592 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)[C@H](OC)C(=O)[O-] ZINC000720594707 955180763 /nfs/dbraw/zinc/18/07/63/955180763.db2.gz PWHMJMLQANDMAJ-QMMMGPOBSA-N -1 0 275.261 -2.593 10 0 CAAERM CO[C@]1(CNC(=O)COCC(=O)[O-])CCS(=O)(=O)C1 ZINC000720932812 955183551 /nfs/dbraw/zinc/18/35/51/955183551.db2.gz CDXAQLNEWTYNDH-JTQLQIEISA-N -1 0 295.313 -1.593 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@@]1(OC)CCS(=O)(=O)C1 ZINC000720863208 955183763 /nfs/dbraw/zinc/18/37/63/955183763.db2.gz SXLIEEBQAWBVDC-XVKPBYJWSA-N -1 0 295.313 -1.594 10 0 CAAERM Cn1ncc(C(=O)N2CCOC[C@H]2C(=O)[O-])c1N ZINC000725162959 955215690 /nfs/dbraw/zinc/21/56/90/955215690.db2.gz MUAFVWLGTGHLHV-ZETCQYMHSA-N -1 0 254.246 -1.072 10 0 CAAERM CN1CCN(CCS(=O)(=O)CC(=O)[O-])C[C@H]1CO ZINC000687594007 968879454 /nfs/dbraw/zinc/87/94/54/968879454.db2.gz ATILHWQMDQWKLA-VIFPVBQESA-N -1 0 280.346 -1.906 10 0 CAAERM COCC(COC)S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000688577098 968885520 /nfs/dbraw/zinc/88/55/20/968885520.db2.gz QGIWGBJOUBCCQB-VIFPVBQESA-N -1 0 297.329 -1.237 10 0 CAAERM COCC(COC)S(=O)(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000688577090 968886610 /nfs/dbraw/zinc/88/66/10/968886610.db2.gz QGIWGBJOUBCCQB-SECBINFHSA-N -1 0 297.329 -1.237 10 0 CAAERM CCN(C)C(=O)CNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689202260 968890490 /nfs/dbraw/zinc/89/04/90/968890490.db2.gz ZYMNCAFAMSLBHC-QMMMGPOBSA-N -1 0 293.345 -1.152 10 0 CAAERM CCNC(=O)CN(C)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689199224 968890507 /nfs/dbraw/zinc/89/05/07/968890507.db2.gz HTPXOWCKJOBWKB-QMMMGPOBSA-N -1 0 293.345 -1.152 10 0 CAAERM C[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)[O-])C(=O)N(C)C ZINC000689201960 968890588 /nfs/dbraw/zinc/89/05/88/968890588.db2.gz XKAFUQQCGLASPZ-YUMQZZPRSA-N -1 0 293.345 -1.154 10 0 CAAERM COCC[C@@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689222426 968891281 /nfs/dbraw/zinc/89/12/81/968891281.db2.gz LEBYISNWXYAPDM-IUCAKERBSA-N -1 0 296.345 -1.233 10 0 CAAERM COCCN(CCO)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689221405 968891828 /nfs/dbraw/zinc/89/18/28/968891828.db2.gz FGVBADJPCFXABC-VIFPVBQESA-N -1 0 296.345 -1.279 10 0 CAAERM COC[C@H](O)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689221908 968891985 /nfs/dbraw/zinc/89/19/85/968891985.db2.gz HTGQXHCUJNSQMH-BDAKNGLRSA-N -1 0 296.345 -1.233 10 0 CAAERM CN(CC(C)(CO)CO)C(=O)[C@H]1CC(C(=O)[O-])=NO1 ZINC000689254135 968894011 /nfs/dbraw/zinc/89/40/11/968894011.db2.gz ZTJDGRYEIDMXQN-MRVPVSSYSA-N -1 0 274.273 -1.335 10 0 CAAERM CN1C[C@@H](NC(=O)C2(C(=O)[O-])CCOCC2)C(=O)N1 ZINC000689321022 968895884 /nfs/dbraw/zinc/89/58/84/968895884.db2.gz VWQARMHLBKTZND-SSDOTTSWSA-N -1 0 271.273 -1.671 10 0 CAAERM Cn1c(=O)ccn(CC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)c1=O ZINC000693348381 968926234 /nfs/dbraw/zinc/92/62/34/968926234.db2.gz PUFYHXMNKVADIC-OCAPTIKFSA-N -1 0 281.268 -1.474 10 0 CAAERM O=C([O-])CS(=O)(=O)CCN1CCC(CO)(CO)C1 ZINC000694689064 968945319 /nfs/dbraw/zinc/94/53/19/968945319.db2.gz DAJZMRPDRUDSAJ-UHFFFAOYSA-N -1 0 281.330 -1.838 10 0 CAAERM CN1CCN([C@H]2CCN(CC(=O)[O-])C2=O)CC1=O ZINC000694804593 968951840 /nfs/dbraw/zinc/95/18/40/968951840.db2.gz TXTBNBRXUZZOHU-QMMMGPOBSA-N -1 0 255.274 -1.554 10 0 CAAERM C[C@]1(C(N)=O)CC[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)C1 ZINC000694797332 968951919 /nfs/dbraw/zinc/95/19/19/968951919.db2.gz XXYMSLMXIACBGW-UFBFGSQYSA-N -1 0 269.301 -1.131 10 0 CAAERM O=C([O-])CN1CC[C@H](N2C[C@@H](O)C[C@H]2CO)C1=O ZINC000698218967 968971309 /nfs/dbraw/zinc/97/13/09/968971309.db2.gz PUYPQYUMYQIRNF-CIUDSAMLSA-N -1 0 258.274 -1.901 10 0 CAAERM O=C([O-])C1=NO[C@H](C(=O)N2C[C@H](O)C[C@H]2CO)C1 ZINC000698149294 968971624 /nfs/dbraw/zinc/97/16/24/968971624.db2.gz JCOUSVPSLKKVPB-BBVRLYRLSA-N -1 0 258.230 -1.830 10 0 CAAERM Cn1ncc(C(=O)[O-])c1CN1CCN(CC(N)=O)CC1 ZINC000700786290 968982416 /nfs/dbraw/zinc/98/24/16/968982416.db2.gz BCMXXRMFAHCKJO-UHFFFAOYSA-N -1 0 281.316 -1.279 10 0 CAAERM O=C([O-])CS(=O)(=O)CCS(=O)(=O)[C@@H]1CCOC1 ZINC000703092125 968998181 /nfs/dbraw/zinc/99/81/81/968998181.db2.gz MVUUIFIGOYCQQO-SSDOTTSWSA-N -1 0 286.327 -1.311 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000703011609 968998817 /nfs/dbraw/zinc/99/88/17/968998817.db2.gz SEZXGWUECWWAOD-SSDOTTSWSA-N -1 0 291.285 -2.024 10 0 CAAERM NS(=O)(=O)CCNC(=O)C1(C(=O)[O-])CCSCC1 ZINC000706830329 969019286 /nfs/dbraw/zinc/01/92/86/969019286.db2.gz PZUUHHQMFSOCLD-UHFFFAOYSA-N -1 0 296.370 -1.011 10 0 CAAERM C[C@@H](C(=O)[O-])C(=O)N1CC[C@H](S(N)(=O)=O)C1 ZINC000707488220 969025749 /nfs/dbraw/zinc/02/57/49/969025749.db2.gz XRFRHIBUACZBJP-RITPCOANSA-N -1 0 250.276 -1.404 10 0 CAAERM CN([C@@H]1COC[C@H]1O)S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000708767669 969036965 /nfs/dbraw/zinc/03/69/65/969036965.db2.gz QAERSZPVBXPJAI-DJLDLDEBSA-N -1 0 294.329 -1.528 10 0 CAAERM O=C([O-])C(=O)N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1 ZINC000709686643 969040760 /nfs/dbraw/zinc/04/07/60/969040760.db2.gz WOEWBTZVLCONKG-MRVPVSSYSA-N -1 0 283.284 -1.590 10 0 CAAERM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1COCC[C@H]1O ZINC000710878196 969051563 /nfs/dbraw/zinc/05/15/63/969051563.db2.gz IIGGJAOASQYKMX-HRDYMLBCSA-N -1 0 294.329 -1.480 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(C(=O)CN(C)C(C)=O)CCO1 ZINC000711508948 969053323 /nfs/dbraw/zinc/05/33/23/969053323.db2.gz HZQMGSVPDGVTRX-GFCCVEGCSA-N -1 0 288.300 -1.207 10 0 CAAERM COC[C@]1(C(=O)[O-])CN(CCN2CCNC2=O)CCO1 ZINC000711546113 969056194 /nfs/dbraw/zinc/05/61/94/969056194.db2.gz PLGHABADTQYKRX-LBPRGKRZSA-N -1 0 287.316 -1.186 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN([C@H]2CCNC2=O)CCO1 ZINC000711544720 969056268 /nfs/dbraw/zinc/05/62/68/969056268.db2.gz CROIXORIBOBGLS-GZMMTYOYSA-N -1 0 258.274 -1.323 10 0 CAAERM CNS(=O)(=O)N1CCO[C@](COC)(C(=O)[O-])C1 ZINC000711569360 969058449 /nfs/dbraw/zinc/05/84/49/969058449.db2.gz IQPNYIABSVOYPH-MRVPVSSYSA-N -1 0 268.291 -1.747 10 0 CAAERM O=C([O-])CCNC(=O)N1CCC(C(=O)NCCO)CC1 ZINC000711863807 969061578 /nfs/dbraw/zinc/06/15/78/969061578.db2.gz OWHJHBATNRDSEZ-UHFFFAOYSA-N -1 0 287.316 -1.009 10 0 CAAERM CCS(=O)(=O)CCNC(=O)[C@@H](OC)C(=O)[O-] ZINC000713213964 969066405 /nfs/dbraw/zinc/06/64/05/969066405.db2.gz BDHXXDSHPKSXAJ-ZCFIWIBFSA-N -1 0 253.276 -1.363 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CCN(CC(=O)N(C)C)CC1 ZINC000713206876 969066491 /nfs/dbraw/zinc/06/64/91/969066491.db2.gz FVRFSBHNUIWQQO-JTQLQIEISA-N -1 0 287.316 -1.682 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N1CC[C@H](NS(C)(=O)=O)C1 ZINC000713226022 969067791 /nfs/dbraw/zinc/06/77/91/969067791.db2.gz WCIXWIVMYKTOFN-BQBZGAKWSA-N -1 0 280.302 -1.764 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000713219339 969067935 /nfs/dbraw/zinc/06/79/35/969067935.db2.gz VSNPHAGVIKLLKC-RQJHMYQMSA-N -1 0 265.287 -1.269 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000713219328 969068076 /nfs/dbraw/zinc/06/80/76/969068076.db2.gz VSNPHAGVIKLLKC-NKWVEPMBSA-N -1 0 265.287 -1.269 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC1CCN(CC(N)=O)CC1 ZINC000713237505 969068886 /nfs/dbraw/zinc/06/88/86/969068886.db2.gz VXSKCXZTGQISBJ-SECBINFHSA-N -1 0 273.289 -1.848 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000713261996 969071240 /nfs/dbraw/zinc/07/12/40/969071240.db2.gz ZZWCBEZGEYXULX-JGVFFNPUSA-N -1 0 294.329 -1.516 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1 ZINC000713261998 969071277 /nfs/dbraw/zinc/07/12/77/969071277.db2.gz ZZWCBEZGEYXULX-SFYZADRCSA-N -1 0 294.329 -1.516 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCC(=O)NCC(F)(F)F ZINC000713268110 969071547 /nfs/dbraw/zinc/07/15/47/969071547.db2.gz NSVYPNCGTRPJES-YFKPBYRVSA-N -1 0 272.179 -1.119 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)N[C@H]1C[C@H](S(C)(=O)=O)C1 ZINC000714252082 969077185 /nfs/dbraw/zinc/07/71/85/969077185.db2.gz RQNSVVLRISNHHT-ACZMJKKPSA-N -1 0 265.287 -1.222 10 0 CAAERM COC(=O)C1(O)CN(C(=O)C2(C(=O)[O-])CCOCC2)C1 ZINC000714463211 969077797 /nfs/dbraw/zinc/07/77/97/969077797.db2.gz BNHKUBFDEJJPTM-UHFFFAOYSA-N -1 0 287.268 -1.386 10 0 CAAERM COC(=O)CCN(CC(=O)[O-])Cc1nnn(C)n1 ZINC000715743957 969083001 /nfs/dbraw/zinc/08/30/01/969083001.db2.gz KFDAJNWCDXNUDS-UHFFFAOYSA-N -1 0 257.250 -1.340 10 0 CAAERM NC(=O)CC1CC(NC(=O)[C@H]2CC(C(=O)[O-])=NO2)C1 ZINC000718419553 969101358 /nfs/dbraw/zinc/10/13/58/969101358.db2.gz BGDCPMCAPNVPGO-NPWHJSNTSA-N -1 0 269.257 -1.014 10 0 CAAERM CNC(=O)CN(CC(=O)NC)C(=O)[C@@H]1CC[C@H]1C(=O)[O-] ZINC000720582094 969110864 /nfs/dbraw/zinc/11/08/64/969110864.db2.gz RVVKBKZLMNYFHO-HTQZYQBOSA-N -1 0 285.300 -1.582 10 0 CAAERM COCC(COC)S(=O)(=O)N[C@@H](CO)C(=O)[O-] ZINC000688559170 976184852 /nfs/dbraw/zinc/18/48/52/976184852.db2.gz UJWYLFHVYHUSMH-ZETCQYMHSA-N -1 0 271.291 -1.987 10 0 CAAERM CN(CCNS(C)(=O)=O)C(=O)C1(C(=O)[O-])CC1 ZINC000689690857 976260884 /nfs/dbraw/zinc/26/08/84/976260884.db2.gz SWFOWCQKXKYJFK-UHFFFAOYSA-N -1 0 264.303 -1.141 10 0 CAAERM CO[C@@H]1C[C@H]1C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000689978867 976270482 /nfs/dbraw/zinc/27/04/82/976270482.db2.gz UYJYZLCTJRYRTR-BWZBUEFSSA-N -1 0 256.258 -1.177 10 0 CAAERM CN1C[C@@H](CN2CCNC(=O)[C@H]2CC(=O)[O-])OC1=O ZINC000690403680 976289708 /nfs/dbraw/zinc/28/97/08/976289708.db2.gz NDLUJSSVZJCXOP-JGVFFNPUSA-N -1 0 271.273 -1.288 10 0 CAAERM NC(=O)N[C@H]1CCN(S(=O)(=O)CCCC(=O)[O-])C1 ZINC000690748992 976331281 /nfs/dbraw/zinc/33/12/81/976331281.db2.gz LUXHGPBYVCTPMB-ZETCQYMHSA-N -1 0 279.318 -1.076 10 0 CAAERM NC(=O)C[C@H]1CCN(C(=O)Cn2cc(C(=O)[O-])nn2)C1 ZINC000690795266 976334265 /nfs/dbraw/zinc/33/42/65/976334265.db2.gz KZYVMJHWORVABW-SSDOTTSWSA-N -1 0 281.272 -1.300 10 0 CAAERM COC[C@@H](OC)C(=O)N[C@@H](CC(=O)OC)C(=O)[O-] ZINC000691097107 976347374 /nfs/dbraw/zinc/34/73/74/976347374.db2.gz BBHLOSKHIQKXQG-NKWVEPMBSA-N -1 0 263.246 -1.220 10 0 CAAERM COC[C@H](OC)C(=O)N[C@@H](CC(=O)OC)C(=O)[O-] ZINC000691097105 976347412 /nfs/dbraw/zinc/34/74/12/976347412.db2.gz BBHLOSKHIQKXQG-BQBZGAKWSA-N -1 0 263.246 -1.220 10 0 CAAERM COC[C@@H](OC)C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000691110446 976347885 /nfs/dbraw/zinc/34/78/85/976347885.db2.gz HWHRWUOKVJAZPR-JGVFFNPUSA-N -1 0 274.273 -1.551 10 0 CAAERM O=C([O-])C[C@H]1CS(=O)(=O)CCN1[C@H]1CCNC1=O ZINC000691459041 976357409 /nfs/dbraw/zinc/35/74/09/976357409.db2.gz LSDYECZIWNKKGJ-YUMQZZPRSA-N -1 0 276.314 -1.551 10 0 CAAERM O=C([O-])C[C@H]1CS(=O)(=O)CCN1[C@@H]1CCCNC1=O ZINC000691626925 976376774 /nfs/dbraw/zinc/37/67/74/976376774.db2.gz FMHKPZGTPUZZER-DTWKUNHWSA-N -1 0 290.341 -1.161 10 0 CAAERM CN1C(=O)N=NC1CNC(=O)NCCOCC(=O)[O-] ZINC000692271659 976409089 /nfs/dbraw/zinc/40/90/89/976409089.db2.gz JCZOENQYKAJROT-UHFFFAOYSA-N -1 0 273.249 -1.579 10 0 CAAERM COC[C@]1(C(=O)[O-])CCCN1C(=O)Cn1cnnn1 ZINC000692338363 976425534 /nfs/dbraw/zinc/42/55/34/976425534.db2.gz ZVSMMRSRBORKOZ-JTQLQIEISA-N -1 0 269.261 -1.235 10 0 CAAERM COC[C@]1(C(=O)[O-])CCCN1C(=O)c1nnn(C)n1 ZINC000692359180 976433224 /nfs/dbraw/zinc/43/32/24/976433224.db2.gz UVIYXXJFHNBZEQ-JTQLQIEISA-N -1 0 269.261 -1.084 10 0 CAAERM COC[C@@]1(C(=O)[O-])CCCN1C(=O)c1nnn(C)n1 ZINC000692359182 976433366 /nfs/dbraw/zinc/43/33/66/976433366.db2.gz UVIYXXJFHNBZEQ-SNVBAGLBSA-N -1 0 269.261 -1.084 10 0 CAAERM CN1CC(=O)N(CC(=O)NC2CC(C(=O)[O-])C2)C1=O ZINC000693387080 976612308 /nfs/dbraw/zinc/61/23/08/976612308.db2.gz YPOGVSDAPYUDOE-UHFFFAOYSA-N -1 0 269.257 -1.140 10 0 CAAERM O=C([O-])C1CC(NC(=O)N2C[C@H](CO)[C@H](O)C2)C1 ZINC000693415100 976626893 /nfs/dbraw/zinc/62/68/93/976626893.db2.gz ITNAZIWTRTYQSY-SRKTWWLUSA-N -1 0 258.274 -1.156 10 0 CAAERM C[C@H](CC(=O)[O-])CC(=O)N1C[C@H](C(N)=O)[C@H](C(N)=O)C1 ZINC000693447874 976636430 /nfs/dbraw/zinc/63/64/30/976636430.db2.gz YNZLXAQTYYZXKP-BIIVOSGPSA-N -1 0 285.300 -1.468 10 0 CAAERM O=C([O-])c1ccnc(S(=O)(=O)N[C@H]2CCNC2=O)c1 ZINC000693906077 976658866 /nfs/dbraw/zinc/65/88/66/976658866.db2.gz DVAVICVGGNBJCB-ZETCQYMHSA-N -1 0 285.281 -1.053 10 0 CAAERM O=C([O-])c1coc(S(=O)(=O)N2C[C@H](CO)[C@H](O)C2)c1 ZINC000694192801 976679586 /nfs/dbraw/zinc/67/95/86/976679586.db2.gz TWQHYRRUTZMRCW-HTQZYQBOSA-N -1 0 291.281 -1.049 10 0 CAAERM COC(=O)[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694196972 976680690 /nfs/dbraw/zinc/68/06/90/976680690.db2.gz YDXRVZPJWZKORV-LURJTMIESA-N -1 0 293.253 -1.210 10 0 CAAERM O=C([O-])COCCNC(=O)[C@@H]1CCCS1(=O)=O ZINC000694617105 976701847 /nfs/dbraw/zinc/70/18/47/976701847.db2.gz YSBRZZWRTKCWIP-ZETCQYMHSA-N -1 0 265.287 -1.219 10 0 CAAERM C[C@@H](O)[C@H](NC(=O)[C@H]1CCCS1(=O)=O)C(=O)[O-] ZINC000694617082 976702556 /nfs/dbraw/zinc/70/25/56/976702556.db2.gz YEQIFCMWUXAGRN-QYNIQEEDSA-N -1 0 265.287 -1.486 10 0 CAAERM O=C([O-])COCCNC(=O)[C@H]1CCCS1(=O)=O ZINC000694617104 976702591 /nfs/dbraw/zinc/70/25/91/976702591.db2.gz YSBRZZWRTKCWIP-SSDOTTSWSA-N -1 0 265.287 -1.219 10 0 CAAERM O=C([O-])CN1CCN(C(=O)[C@@H]2CCCS2(=O)=O)CC1 ZINC000694621328 976704105 /nfs/dbraw/zinc/70/41/05/976704105.db2.gz FCVFQEQZEOSCCX-VIFPVBQESA-N -1 0 290.341 -1.208 10 0 CAAERM O=C([O-])C[C@@H](O)CNC(=O)[C@@H]1CCCS1(=O)=O ZINC000694677600 976709719 /nfs/dbraw/zinc/70/97/19/976709719.db2.gz ICRVCSHTNHCISN-RQJHMYQMSA-N -1 0 265.287 -1.485 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)[C@H]1CCCS1(=O)=O ZINC000694695627 976711394 /nfs/dbraw/zinc/71/13/94/976711394.db2.gz ATSSNCVJSMFKGN-ZCFIWIBFSA-N -1 0 278.286 -2.119 10 0 CAAERM CN1CC(=O)N(CC(=O)N2CC3CC2(C(=O)[O-])C3)C1=O ZINC000694757306 976718602 /nfs/dbraw/zinc/71/86/02/976718602.db2.gz VLMSADFHDXGHCO-UHFFFAOYSA-N -1 0 281.268 -1.044 10 0 CAAERM O=C([O-])C1=CC[C@H](NC(=O)CN2C(=O)CNC2=O)C1 ZINC000694987117 976765269 /nfs/dbraw/zinc/76/52/69/976765269.db2.gz VSZICBAOQMCVCU-ZETCQYMHSA-N -1 0 267.241 -1.172 10 0 CAAERM Cn1cc(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])cn1 ZINC000695043497 976772107 /nfs/dbraw/zinc/77/21/07/976772107.db2.gz GBNDOTREXIKQQA-VIFPVBQESA-N -1 0 280.284 -1.236 10 0 CAAERM O=C([O-])c1ccc(=O)n(CCN2CCCS2(=O)=O)n1 ZINC000695112950 976779683 /nfs/dbraw/zinc/77/96/83/976779683.db2.gz QRXHQDQMWGFDBZ-UHFFFAOYSA-N -1 0 287.297 -1.023 10 0 CAAERM Cn1ccc(CC(=O)N2CCNC(=O)[C@H]2CC(=O)[O-])n1 ZINC000695384896 976793678 /nfs/dbraw/zinc/79/36/78/976793678.db2.gz OUWPAIXBOFGXEH-SECBINFHSA-N -1 0 280.284 -1.236 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)CC(=O)[O-] ZINC000696825046 976827616 /nfs/dbraw/zinc/82/76/16/976827616.db2.gz UHYBRQTXWBSMJU-WDSKDSINSA-N -1 0 251.260 -1.611 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)CC(=O)[O-] ZINC000696825043 976827628 /nfs/dbraw/zinc/82/76/28/976827628.db2.gz UHYBRQTXWBSMJU-RITPCOANSA-N -1 0 251.260 -1.611 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)CCC(=O)[O-] ZINC000696863948 976830036 /nfs/dbraw/zinc/83/00/36/976830036.db2.gz CUUPZWDMFBVJJM-BQBZGAKWSA-N -1 0 265.287 -1.221 10 0 CAAERM Cn1nnc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])n1 ZINC000697189912 976832698 /nfs/dbraw/zinc/83/26/98/976832698.db2.gz QIUZLCBMXHXYBH-YFKPBYRVSA-N -1 0 268.233 -2.375 10 0 CAAERM Cn1nnc(C(=O)N2C[C@H](O)C[C@@H](C(=O)[O-])C2)n1 ZINC000697224201 976832975 /nfs/dbraw/zinc/83/29/75/976832975.db2.gz YJHXFTFCKISYDH-PHDIDXHHSA-N -1 0 255.234 -1.882 10 0 CAAERM Cn1nnc(C(=O)N2C[C@H](C(=O)[O-])C[C@H](O)C2)n1 ZINC000697224203 976832985 /nfs/dbraw/zinc/83/29/85/976832985.db2.gz YJHXFTFCKISYDH-RITPCOANSA-N -1 0 255.234 -1.882 10 0 CAAERM CC(C)(C)n1nnc(C(=O)NCC[C@H](O)C(=O)[O-])n1 ZINC000697242796 976835039 /nfs/dbraw/zinc/83/50/39/976835039.db2.gz PHOVCANFKIOHKW-LURJTMIESA-N -1 0 271.277 -1.007 10 0 CAAERM C[C@H](CNC(=O)NCCOCC(=O)[O-])S(C)(=O)=O ZINC000697565536 976848034 /nfs/dbraw/zinc/84/80/34/976848034.db2.gz VAZHIHRLYPETLF-SSDOTTSWSA-N -1 0 282.318 -1.180 10 0 CAAERM C[C@]1(CO)C[C@H](O)CN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC000698135113 976877698 /nfs/dbraw/zinc/87/76/98/976877698.db2.gz ASQIIOLPDKHVTI-KIKITERTSA-N -1 0 273.285 -1.037 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)C[C@H]2CO)O1 ZINC000698152659 976879431 /nfs/dbraw/zinc/87/94/31/976879431.db2.gz KGSPUUSTSVUOPQ-MAUMQABQSA-N -1 0 259.258 -1.427 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N2C[C@H](O)C[C@H]2CO)O1 ZINC000698152657 976880450 /nfs/dbraw/zinc/88/04/50/976880450.db2.gz KGSPUUSTSVUOPQ-KDXUFGMBSA-N -1 0 259.258 -1.427 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)N1C[C@@H](O)C[C@@]1(C)CO ZINC000698180250 976881208 /nfs/dbraw/zinc/88/12/08/976881208.db2.gz CATPYQJTAQQECA-WPRPVWTQSA-N -1 0 296.345 -1.545 10 0 CAAERM O=C([O-])[C@H]1C[C@H](NC(=O)N2C[C@@H](O)C[C@H]2CO)C1 ZINC000698171673 976881861 /nfs/dbraw/zinc/88/18/61/976881861.db2.gz CVXYIHHKHXGXOX-JBDRJPRFSA-N -1 0 258.274 -1.013 10 0 CAAERM C[C@@]1(CO)C[C@@H](O)CN1C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000698204931 976882990 /nfs/dbraw/zinc/88/29/90/976882990.db2.gz QEYDWUDHPVVBMU-HQJQHLMTSA-N -1 0 284.272 -1.680 10 0 CAAERM C[C@]1(CO)C[C@@H](O)CN1C(=O)Cn1cc(C(=O)[O-])nn1 ZINC000698204933 976883248 /nfs/dbraw/zinc/88/32/48/976883248.db2.gz QEYDWUDHPVVBMU-RDDDGLTNSA-N -1 0 284.272 -1.680 10 0 CAAERM O=C([O-])COCCNC(=O)N1C[C@@H](O)C[C@H]1CO ZINC000698216095 976885000 /nfs/dbraw/zinc/88/50/00/976885000.db2.gz KMLPOVICGBCCJC-YUMQZZPRSA-N -1 0 262.262 -1.775 10 0 CAAERM NC(=O)[C@@]1(O)CCN(c2nccnc2C(=O)[O-])C1 ZINC000700804146 976977012 /nfs/dbraw/zinc/97/70/12/976977012.db2.gz JETGITZFGYQJPR-SNVBAGLBSA-N -1 0 252.230 -1.399 10 0 CAAERM Cn1cc(NC(=O)Cn2cc(C(=O)[O-])nn2)nn1 ZINC000701923134 977054227 /nfs/dbraw/zinc/05/42/27/977054227.db2.gz DBVVLJQNGOVAKF-UHFFFAOYSA-N -1 0 251.206 -1.257 10 0 CAAERM CN(C)S(=O)(=O)NCC(=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000702961096 977135328 /nfs/dbraw/zinc/13/53/28/977135328.db2.gz NFLTUORXQSVQCB-POYBYMJQSA-N -1 0 295.317 -2.259 10 0 CAAERM Cn1nc(C(=O)N[C@H]2CCO[C@H]2C(=O)[O-])ccc1=O ZINC000702965997 977137206 /nfs/dbraw/zinc/13/72/06/977137206.db2.gz DJCQDZZVYHBHPC-IMTBSYHQSA-N -1 0 267.241 -1.248 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])O2)C1 ZINC000702979699 977138847 /nfs/dbraw/zinc/13/88/47/977138847.db2.gz LYPWEFROCLIPNP-SFYZADRCSA-N -1 0 292.313 -1.621 10 0 CAAERM CS(=O)(=O)NC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000702985858 977140704 /nfs/dbraw/zinc/14/07/04/977140704.db2.gz XFLPNGSXQIAVCQ-JGVFFNPUSA-N -1 0 276.314 -1.143 10 0 CAAERM CN1C[C@H](C(=O)N[C@H]2CCO[C@H]2C(=O)[O-])CC1=O ZINC000702993421 977142455 /nfs/dbraw/zinc/14/24/55/977142455.db2.gz LHEYRGPNYXKSOU-BKPPORCPSA-N -1 0 256.258 -1.177 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1NS(=O)(=O)NC1CC1 ZINC000703020736 977144933 /nfs/dbraw/zinc/14/49/33/977144933.db2.gz TWQYGEQGRBGHQH-NKWVEPMBSA-N -1 0 250.276 -1.185 10 0 CAAERM Cn1[nH]cnc1=NC(=O)N[C@H]1CCO[C@H]1C(=O)[O-] ZINC000703084014 977152849 /nfs/dbraw/zinc/15/28/49/977152849.db2.gz IPQYOEKILVAGTM-NTSWFWBYSA-N -1 0 255.234 -1.399 10 0 CAAERM CN(C(=O)Cn1cc(C(=O)[O-])nn1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000703507677 977168884 /nfs/dbraw/zinc/16/88/84/977168884.db2.gz FPJGQYRPXJMMOX-KNVOCYPGSA-N -1 0 281.272 -1.301 10 0 CAAERM CO[C@@]1(C(=O)[O-])CCN(C(=O)[C@H](C)NC(N)=O)C1 ZINC000703778113 977198258 /nfs/dbraw/zinc/19/82/58/977198258.db2.gz NPQFUUKLFKCWBE-WKEGUHRASA-N -1 0 259.262 -1.255 10 0 CAAERM CO[C@@]1(C(=O)[O-])CCN(C(=O)NCc2nnn(C)n2)C1 ZINC000704139398 977218509 /nfs/dbraw/zinc/21/85/09/977218509.db2.gz LJEZVIDOXNHRFP-JTQLQIEISA-N -1 0 284.276 -1.405 10 0 CAAERM C[C@@H](CNC(=O)COCC(=O)[O-])S(C)(=O)=O ZINC000704889293 977265511 /nfs/dbraw/zinc/26/55/11/977265511.db2.gz DMVPZDYLPQSOMU-LURJTMIESA-N -1 0 253.276 -1.363 10 0 CAAERM C[C@H](CNC(=O)COCC(=O)[O-])S(C)(=O)=O ZINC000704889294 977265530 /nfs/dbraw/zinc/26/55/30/977265530.db2.gz DMVPZDYLPQSOMU-ZCFIWIBFSA-N -1 0 253.276 -1.363 10 0 CAAERM N[C@@H](C(=O)NCCn1cc(C(=O)[O-])nn1)C(F)(F)F ZINC000705549978 977282311 /nfs/dbraw/zinc/28/23/11/977282311.db2.gz IOTDTBNIBXHCEZ-YFKPBYRVSA-N -1 0 281.194 -1.018 10 0 CAAERM CC[C@H](NC(=O)[C@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705752784 977291281 /nfs/dbraw/zinc/29/12/81/977291281.db2.gz MOBXXCIIVHFZDL-YUMQZZPRSA-N -1 0 257.290 -1.214 10 0 CAAERM CC[C@@H](NC(=O)[C@@H](C)N1CCNCC1=O)C(=O)[O-] ZINC000705752776 977291684 /nfs/dbraw/zinc/29/16/84/977291684.db2.gz MOBXXCIIVHFZDL-HTQZYQBOSA-N -1 0 257.290 -1.214 10 0 CAAERM NC(=O)C1(O)CCN(c2cc(C(=O)[O-])ncn2)CC1 ZINC000705839660 977296621 /nfs/dbraw/zinc/29/66/21/977296621.db2.gz GMAQJLASWCBUAE-UHFFFAOYSA-N -1 0 266.257 -1.009 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@H]1CCC[C@H]1C(=O)[O-] ZINC000705939912 977301555 /nfs/dbraw/zinc/30/15/55/977301555.db2.gz JDJMLHJUTODZBI-BDAKNGLRSA-N -1 0 269.301 -1.212 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000705933520 977302193 /nfs/dbraw/zinc/30/21/93/977302193.db2.gz LWLUFLXFPOFJLP-SNVBAGLBSA-N -1 0 255.274 -1.602 10 0 CAAERM O=C(CN1CCNCC1=O)N[C@@]1(C(=O)[O-])CCOC1 ZINC000705977555 977304667 /nfs/dbraw/zinc/30/46/67/977304667.db2.gz AIZSPVGDDAICFE-NSHDSACASA-N -1 0 271.273 -2.222 10 0 CAAERM NC(=O)CN1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])O2)CC1 ZINC000705991123 977306567 /nfs/dbraw/zinc/30/65/67/977306567.db2.gz OJZLKJDMAKRDCC-BDAKNGLRSA-N -1 0 285.300 -1.752 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)C1 ZINC000706428021 977317584 /nfs/dbraw/zinc/31/75/84/977317584.db2.gz RDWPBNDSUKLSEK-ZETCQYMHSA-N -1 0 268.269 -1.345 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)[C@H]2CCS(=O)(=O)C2)C1 ZINC000706436208 977319898 /nfs/dbraw/zinc/31/98/98/977319898.db2.gz KKJDSQQSWPGQNA-LURJTMIESA-N -1 0 263.271 -1.921 10 0 CAAERM CC(=O)N1CCC[C@H](C(=O)N2CC(O)(C(=O)[O-])C2)C1 ZINC000706440927 977320618 /nfs/dbraw/zinc/32/06/18/977320618.db2.gz JWCDIDOVUSZBEI-VIFPVBQESA-N -1 0 270.285 -1.097 10 0 CAAERM NC(=O)N1CCC[C@@H](C(=O)N2CC(O)(C(=O)[O-])C2)C1 ZINC000706448586 977323975 /nfs/dbraw/zinc/32/39/75/977323975.db2.gz IZMOZTPQOYRMSY-SSDOTTSWSA-N -1 0 271.273 -1.565 10 0 CAAERM NC(=O)N1CCC[C@H](C(=O)N2CC(O)(C(=O)[O-])C2)C1 ZINC000706448588 977324496 /nfs/dbraw/zinc/32/44/96/977324496.db2.gz IZMOZTPQOYRMSY-ZETCQYMHSA-N -1 0 271.273 -1.565 10 0 CAAERM CS(=O)(=O)CCC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706452363 977326446 /nfs/dbraw/zinc/32/64/46/977326446.db2.gz QGZADLLBZIDEPG-UHFFFAOYSA-N -1 0 251.260 -1.921 10 0 CAAERM CC(C)OCCS(=O)(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706457064 977327707 /nfs/dbraw/zinc/32/77/07/977327707.db2.gz OJOLPEPLXDXHIM-UHFFFAOYSA-N -1 0 267.303 -1.128 10 0 CAAERM O=C(CN1CC[C@@](O)(C(=O)[O-])C1)NC[C@@H]1CCCO1 ZINC000706460990 977328718 /nfs/dbraw/zinc/32/87/18/977328718.db2.gz VXBFOVHNSRLVMQ-CABZTGNLSA-N -1 0 272.301 -1.197 10 0 CAAERM CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706470865 977335177 /nfs/dbraw/zinc/33/51/77/977335177.db2.gz HOIFNFPJJQUUOW-SSDOTTSWSA-N -1 0 292.313 -1.932 10 0 CAAERM CS(=O)(=O)N1CCC[C@H]1C(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706470867 977335387 /nfs/dbraw/zinc/33/53/87/977335387.db2.gz HOIFNFPJJQUUOW-ZETCQYMHSA-N -1 0 292.313 -1.932 10 0 CAAERM C[C@@H](C[S@](C)=O)NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706485249 977343314 /nfs/dbraw/zinc/34/33/14/977343314.db2.gz DSFLHTHNGJNZTI-HQRLLJBISA-N -1 0 264.303 -1.406 10 0 CAAERM C[C@H](C[S@](C)=O)NC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706485247 977343370 /nfs/dbraw/zinc/34/33/70/977343370.db2.gz DSFLHTHNGJNZTI-DDNLTXGXSA-N -1 0 264.303 -1.406 10 0 CAAERM CN1CCOC[C@@H]1CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706501976 977346609 /nfs/dbraw/zinc/34/66/09/977346609.db2.gz VVDDUOWVINCVFB-QMMMGPOBSA-N -1 0 273.289 -1.842 10 0 CAAERM CCN(C)C(=O)CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706510450 977346654 /nfs/dbraw/zinc/34/66/54/977346654.db2.gz AAICFOYVGGXSQI-UHFFFAOYSA-N -1 0 259.262 -1.694 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCN2CCSCC2)C1 ZINC000706511246 977347111 /nfs/dbraw/zinc/34/71/11/977347111.db2.gz SMBXZHWTSDZDMI-UHFFFAOYSA-N -1 0 289.357 -1.124 10 0 CAAERM C[C@H](CNC(=O)N1CC(O)(C(=O)[O-])C1)S(C)(=O)=O ZINC000706521798 977348719 /nfs/dbraw/zinc/34/87/19/977348719.db2.gz HAYYLGPJAXUBLC-ZCFIWIBFSA-N -1 0 280.302 -1.740 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NC[C@H]2COCCO2)C1 ZINC000706522230 977348908 /nfs/dbraw/zinc/34/89/08/977348908.db2.gz IQGZNZDGVLYLFX-ZETCQYMHSA-N -1 0 260.246 -1.757 10 0 CAAERM CNS(=O)(=O)CCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706523383 977349023 /nfs/dbraw/zinc/34/90/23/977349023.db2.gz ZHTXYDWVTKJSHT-UHFFFAOYSA-N -1 0 281.290 -2.624 10 0 CAAERM CS(=O)(=O)CCCNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706523337 977349065 /nfs/dbraw/zinc/34/90/65/977349065.db2.gz WUJMVLSDDQLCAD-UHFFFAOYSA-N -1 0 280.302 -1.738 10 0 CAAERM CCN(CC)C(=O)CNC(=O)N1CC(O)(C(=O)[O-])C1 ZINC000706527782 977349861 /nfs/dbraw/zinc/34/98/61/977349861.db2.gz VTWCPAIHGCNJSG-UHFFFAOYSA-N -1 0 273.289 -1.304 10 0 CAAERM Cc1nnc(CNC(=O)N2CC(O)(C(=O)[O-])C2)[nH]1 ZINC000706534183 977350822 /nfs/dbraw/zinc/35/08/22/977350822.db2.gz GKGDTRVAOWQCRD-UHFFFAOYSA-N -1 0 255.234 -1.546 10 0 CAAERM O=C([O-])C1(O)CN(C(=O)NCCN2CCCC2=O)C1 ZINC000706547023 977352423 /nfs/dbraw/zinc/35/24/23/977352423.db2.gz NHBIQVIWTYKVHH-UHFFFAOYSA-N -1 0 271.273 -1.550 10 0 CAAERM C[C@H](C(=O)NC1(CC(=O)[O-])CC1)N1CCNCC1=O ZINC000706609384 977355986 /nfs/dbraw/zinc/35/59/86/977355986.db2.gz URTXEPCXNHPWDZ-MRVPVSSYSA-N -1 0 269.301 -1.070 10 0 CAAERM C[C@@H]1CN(C[C@@](C)(O)C(=O)[O-])CCS1(=O)=O ZINC000707361191 977387573 /nfs/dbraw/zinc/38/75/73/977387573.db2.gz DPFFYTGHCJNZKK-VXNVDRBHSA-N -1 0 251.304 -1.059 10 0 CAAERM C[C@@H]1CN(C[C@](C)(O)C(=O)[O-])CCS1(=O)=O ZINC000707361167 977388320 /nfs/dbraw/zinc/38/83/20/977388320.db2.gz DPFFYTGHCJNZKK-APPZFPTMSA-N -1 0 251.304 -1.059 10 0 CAAERM CO[C@@]1(C(=O)[O-])CCN(C(=O)N=c2nc[nH]n2C)C1 ZINC000707391285 977389725 /nfs/dbraw/zinc/38/97/25/977389725.db2.gz WQQZMOWSIUOYTB-JTQLQIEISA-N -1 0 269.261 -1.056 10 0 CAAERM CO[C@]1(C(=O)[O-])CCN(C(=O)N=c2nc[nH]n2C)C1 ZINC000707391286 977389764 /nfs/dbraw/zinc/38/97/64/977389764.db2.gz WQQZMOWSIUOYTB-SNVBAGLBSA-N -1 0 269.261 -1.056 10 0 CAAERM NS(=O)(=O)[C@@H]1CCCN(C(=O)CC(=O)[O-])C1 ZINC000707486008 977393365 /nfs/dbraw/zinc/39/33/65/977393365.db2.gz MTMYNQHZBHAVAD-ZCFIWIBFSA-N -1 0 250.276 -1.259 10 0 CAAERM C[C@@H]1CN(C(=O)NCCOCC(=O)[O-])CCS1(=O)=O ZINC000707484091 977393712 /nfs/dbraw/zinc/39/37/12/977393712.db2.gz YYLXMABCXZYTFS-MRVPVSSYSA-N -1 0 294.329 -1.084 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)NCC2(C(=O)[O-])CC2)C1 ZINC000707499439 977396029 /nfs/dbraw/zinc/39/60/29/977396029.db2.gz APUMSHNJFXJDCK-SSDOTTSWSA-N -1 0 291.329 -1.076 10 0 CAAERM NS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(C(=O)[O-])no2)C1 ZINC000707512467 977396958 /nfs/dbraw/zinc/39/69/58/977396958.db2.gz WWOIUDDEAGFNCP-RXMQYKEDSA-N -1 0 289.269 -1.124 10 0 CAAERM CC[C@@H](NC(C)=O)C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000707991782 977411163 /nfs/dbraw/zinc/41/11/63/977411163.db2.gz NJHQXMQLYOWJOJ-RKDXNWHRSA-N -1 0 285.300 -1.297 10 0 CAAERM CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000708005118 977411170 /nfs/dbraw/zinc/41/11/70/977411170.db2.gz VFQPVRIUGZOGJT-YEPSODPASA-N -1 0 258.274 -1.053 10 0 CAAERM CC[C@H](NC(C)=O)C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-] ZINC000707991674 977411342 /nfs/dbraw/zinc/41/13/42/977411342.db2.gz NJHQXMQLYOWJOJ-DTWKUNHWSA-N -1 0 285.300 -1.297 10 0 CAAERM CC(C)N1CC[C@H](NC(=O)N2CC(O)(C(=O)[O-])C2)C1=O ZINC000708615346 977439730 /nfs/dbraw/zinc/43/97/30/977439730.db2.gz NXEVGVDMGVFXAD-QMMMGPOBSA-N -1 0 285.300 -1.163 10 0 CAAERM CCN1CC[C@H](NC(=O)Cn2cc(C(=O)[O-])nn2)C1=O ZINC000708647103 977440995 /nfs/dbraw/zinc/44/09/95/977440995.db2.gz KINBYMBFYXPSLO-ZETCQYMHSA-N -1 0 281.272 -1.287 10 0 CAAERM CN([C@@H]1COC[C@H]1O)S(=O)(=O)CCCC(=O)[O-] ZINC000708823522 977446074 /nfs/dbraw/zinc/44/60/74/977446074.db2.gz UMPHXLWFVJBGGS-HTQZYQBOSA-N -1 0 267.303 -1.128 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](O)CN(C(=O)[C@H]2CCCC(=O)N2)C1 ZINC000709652821 977464500 /nfs/dbraw/zinc/46/45/00/977464500.db2.gz WUNOJEGFXAHCCZ-DJLDLDEBSA-N -1 0 270.285 -1.051 10 0 CAAERM Cn1cc(C(=O)NCC(=O)NCC(=O)[O-])n(C)c1=O ZINC000710354644 977505538 /nfs/dbraw/zinc/50/55/38/977505538.db2.gz ANROYBIGUYORFC-UHFFFAOYSA-N -1 0 270.245 -2.346 10 0 CAAERM Cn1cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])n(C)c1=O ZINC000710433940 977509159 /nfs/dbraw/zinc/50/91/59/977509159.db2.gz FVVFUEZDICLAFU-RQJHMYQMSA-N -1 0 269.257 -1.616 10 0 CAAERM O=C([O-])c1coc(S(=O)(=O)NCCn2ncnn2)c1 ZINC000710644927 977518622 /nfs/dbraw/zinc/51/86/22/977518622.db2.gz ZYCUOEJMMQEJSY-UHFFFAOYSA-N -1 0 287.257 -1.057 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)N2C[C@H](O)[C@H](CO)C2)C1 ZINC000712826854 977604652 /nfs/dbraw/zinc/60/46/52/977604652.db2.gz QUXNFUKYDGEYJZ-KATARQTJSA-N -1 0 293.341 -1.146 10 0 CAAERM O=C([O-])[C@H]1CC(F)(F)CN1C(=O)CN1C(=O)CNC1=O ZINC000713531091 977645322 /nfs/dbraw/zinc/64/53/22/977645322.db2.gz ILTIWTAKIQTUHQ-RXMQYKEDSA-N -1 0 291.210 -1.141 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)C2(C(=O)[O-])CC2)CC1 ZINC000713980683 977659452 /nfs/dbraw/zinc/65/94/52/977659452.db2.gz QZFURKOSMYBPKJ-UHFFFAOYSA-N -1 0 262.287 -1.212 10 0 CAAERM NS(=O)(=O)C1(CNC(=O)NCCOCC(=O)[O-])CC1 ZINC000714041672 977660281 /nfs/dbraw/zinc/66/02/81/977660281.db2.gz VWOOVKKHLIEMGC-UHFFFAOYSA-N -1 0 295.317 -1.792 10 0 CAAERM CS(=O)(=O)[C@H]1C[C@H](NC(=O)COCC(=O)[O-])C1 ZINC000714244043 977666226 /nfs/dbraw/zinc/66/62/26/977666226.db2.gz XNQHKJHPAGMTBR-LJGSYFOKSA-N -1 0 265.287 -1.221 10 0 CAAERM COC(=O)C1(O)CN(c2cncc(C(=O)[O-])n2)C1 ZINC000714471519 977674253 /nfs/dbraw/zinc/67/42/53/977674253.db2.gz HGLHUPUUDZSDEI-UHFFFAOYSA-N -1 0 253.214 -1.101 10 0 CAAERM COC(=O)C1(O)CN(c2cnc(C(=O)[O-])cn2)C1 ZINC000714473475 977674687 /nfs/dbraw/zinc/67/46/87/977674687.db2.gz QWNXYFJDVLNSQA-UHFFFAOYSA-N -1 0 253.214 -1.101 10 0 CAAERM O=C(CN1CCNCC1=O)NC[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000714799679 977678321 /nfs/dbraw/zinc/67/83/21/977678321.db2.gz YDDUIMOAKNHZMG-RCOVLWMOSA-N -1 0 291.254 -1.500 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)Cn1cnnn1 ZINC000715102268 977691278 /nfs/dbraw/zinc/69/12/78/977691278.db2.gz AISGXLLUYAPPKK-HTRCEHHLSA-N -1 0 255.234 -1.721 10 0 CAAERM COC(=O)C1(O)CN(C(=O)NC[C@H]2C[C@H]2C(=O)[O-])C1 ZINC000715250651 977707728 /nfs/dbraw/zinc/70/77/28/977707728.db2.gz QHGFOHYSFXHUHH-RNFRBKRXSA-N -1 0 272.257 -1.364 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H]1CNC(=O)N1C[C@@H](O)[C@H](CO)C1 ZINC000715297940 977730546 /nfs/dbraw/zinc/73/05/46/977730546.db2.gz SJFANFILWHWUJV-BZNPZCIMSA-N -1 0 258.274 -1.298 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H]1CNC(=O)N1C[C@H](CO)[C@H](O)C1 ZINC000715297942 977730785 /nfs/dbraw/zinc/73/07/85/977730785.db2.gz SJFANFILWHWUJV-FNCVBFRFSA-N -1 0 258.274 -1.298 10 0 CAAERM Cn1c(=O)ccn(CC(=O)NC[C@H]2C[C@H]2C(=O)[O-])c1=O ZINC000715340824 977746590 /nfs/dbraw/zinc/74/65/90/977746590.db2.gz QVDGTSLJHXFXGG-HTQZYQBOSA-N -1 0 281.268 -1.616 10 0 CAAERM Cn1nnc(CNC(=O)NC[C@H]2C[C@H]2C(=O)[O-])n1 ZINC000715346959 977747624 /nfs/dbraw/zinc/74/76/24/977747624.db2.gz ZNKDATGWKNTYHL-PHDIDXHHSA-N -1 0 254.250 -1.270 10 0 CAAERM O=C([O-])[C@@H]1C[C@@H]1CNC(=O)N1C[C@@H](O)C[C@H]1CO ZINC000715345856 977747687 /nfs/dbraw/zinc/74/76/87/977747687.db2.gz WBXGYNIZZYHVGQ-RYPBNFRJSA-N -1 0 258.274 -1.156 10 0 CAAERM CS(=O)(=O)NCCNC(=O)NC[C@H]1C[C@H]1C(=O)[O-] ZINC000715342815 977747835 /nfs/dbraw/zinc/74/78/35/977747835.db2.gz QNBIYOFGMDKWEU-RNFRBKRXSA-N -1 0 279.318 -1.445 10 0 CAAERM CS(=O)(=O)CCNC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715486237 977758440 /nfs/dbraw/zinc/75/84/40/977758440.db2.gz HWGZTXJVEDOUDD-HTQZYQBOSA-N -1 0 294.329 -1.180 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)NC[C@@H]1CNC(=O)C1 ZINC000715523903 977764785 /nfs/dbraw/zinc/76/47/85/977764785.db2.gz ABAWSENMSVDRMX-QXFUBDJGSA-N -1 0 285.300 -1.089 10 0 CAAERM Cn1nnc(NC(=O)NC[C@H]2CCO[C@H]2C(=O)[O-])n1 ZINC000715546979 977767964 /nfs/dbraw/zinc/76/79/64/977767964.db2.gz WTAAGGSMDBXGBO-PHDIDXHHSA-N -1 0 270.249 -1.179 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N1CCNC(=O)C1 ZINC000715560326 977769791 /nfs/dbraw/zinc/76/97/91/977769791.db2.gz LOZZDPBKAIECJC-VXNVDRBHSA-N -1 0 271.273 -1.383 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H]1COC[C@H]1O ZINC000715563324 977770145 /nfs/dbraw/zinc/77/01/45/977770145.db2.gz BYVOMYHSPQSVME-FNCVBFRFSA-N -1 0 274.273 -1.465 10 0 CAAERM CNC(=O)[C@H](C)NC(=O)NC[C@H]1CCO[C@H]1C(=O)[O-] ZINC000715563838 977770315 /nfs/dbraw/zinc/77/03/15/977770315.db2.gz FGCYXNMOWORDDH-XLPZGREQSA-N -1 0 273.289 -1.090 10 0 CAAERM O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)NC[C@H]1CNC(=O)C1 ZINC000715568225 977770936 /nfs/dbraw/zinc/77/09/36/977770936.db2.gz ABAWSENMSVDRMX-NQMVMOMDSA-N -1 0 285.300 -1.089 10 0 CAAERM NS(=O)(=O)N1C[C@H]2COCC[C@@]2(C(=O)[O-])C1 ZINC000715772577 977782832 /nfs/dbraw/zinc/78/28/32/977782832.db2.gz OEPFXKBTOITYID-POYBYMJQSA-N -1 0 250.276 -1.387 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NC/C=C/CO ZINC000717443156 977900172 /nfs/dbraw/zinc/90/01/72/977900172.db2.gz UBVPDYNDOYIDRN-NSCUHMNNSA-N -1 0 252.292 -1.224 10 0 CAAERM O=C([O-])c1c[nH]nc1S(=O)(=O)NCC=CCO ZINC000717441710 977900397 /nfs/dbraw/zinc/90/03/97/977900397.db2.gz CTLHJXIDKXYWQC-UPHRSURJSA-N -1 0 261.259 -1.065 10 0 CAAERM O=C([O-])Cn1cc(S(=O)(=O)NC/C=C\CO)cn1 ZINC000717453923 977900958 /nfs/dbraw/zinc/90/09/58/977900958.db2.gz LLLCAOPCEKGVNI-UPHRSURJSA-N -1 0 275.286 -1.206 10 0 CAAERM O=C([O-])Cn1cc(S(=O)(=O)NC/C=C/CO)cn1 ZINC000717453922 977901368 /nfs/dbraw/zinc/90/13/68/977901368.db2.gz LLLCAOPCEKGVNI-OWOJBTEDSA-N -1 0 275.286 -1.206 10 0 CAAERM COc1cc(S(=O)(=O)N2CC(O)(C(=O)[O-])C2)sn1 ZINC000717683190 977907385 /nfs/dbraw/zinc/90/73/85/977907385.db2.gz KWHWVKLYNKTYJG-UHFFFAOYSA-N -1 0 294.310 -1.028 10 0 CAAERM O=C([O-])C1(O)CN(S(=O)(=O)c2ccns2)C1 ZINC000717690739 977908204 /nfs/dbraw/zinc/90/82/04/977908204.db2.gz YAWKQSHZIPEVET-UHFFFAOYSA-N -1 0 264.284 -1.037 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NCC1(CO)COC1 ZINC000717690910 977908225 /nfs/dbraw/zinc/90/82/25/977908225.db2.gz RARIQPISRMCDSS-UHFFFAOYSA-N -1 0 282.318 -1.764 10 0 CAAERM O=C([O-])[C@@H](O)CNS(=O)(=O)c1ccns1 ZINC000717752154 977914102 /nfs/dbraw/zinc/91/41/02/977914102.db2.gz RBRFOEBOXBEEBY-BYPYZUCNSA-N -1 0 252.273 -1.133 10 0 CAAERM O=C([O-])[C@H](CO)NS(=O)(=O)c1ccns1 ZINC000717760230 977915376 /nfs/dbraw/zinc/91/53/76/977915376.db2.gz XDKZTUYFRUPTGD-BYPYZUCNSA-N -1 0 252.273 -1.133 10 0 CAAERM CN(C)S(=O)(=O)NCC(=O)NC1CC(CC(=O)[O-])C1 ZINC000718045012 977933760 /nfs/dbraw/zinc/93/37/60/977933760.db2.gz XNGQAHKRHHCRGW-UHFFFAOYSA-N -1 0 293.345 -1.248 10 0 CAAERM CN(CCS(N)(=O)=O)C(=O)[C@H]1CC[C@@H](C(=O)[O-])O1 ZINC000719700813 978014087 /nfs/dbraw/zinc/01/40/87/978014087.db2.gz XOAIOZWZULBPOL-RQJHMYQMSA-N -1 0 280.302 -1.635 10 0 CAAERM CN(CCC(=O)[O-])S(=O)(=O)NC[C@H]1C[C@@H](O)C1 ZINC000720939660 978088641 /nfs/dbraw/zinc/08/86/41/978088641.db2.gz HDOMONJQXNBTJY-OCAPTIKFSA-N -1 0 266.319 -1.002 10 0 CAAERM O=C([O-])c1c[nH]nc1S(=O)(=O)N1CC(CO)(CO)C1 ZINC000721019912 978091975 /nfs/dbraw/zinc/09/19/75/978091975.db2.gz VRMHIUNNLPTEDD-UHFFFAOYSA-N -1 0 291.285 -1.917 10 0 CAAERM O=C([O-])c1cc(S(=O)(=O)N2CC(CO)(CO)C2)c[nH]1 ZINC000721016996 978092126 /nfs/dbraw/zinc/09/21/26/978092126.db2.gz FMIBAKQHLGIFKO-UHFFFAOYSA-N -1 0 290.297 -1.312 10 0 CAAERM O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC(CO)(CO)C2)O1 ZINC000721012389 978092373 /nfs/dbraw/zinc/09/23/73/978092373.db2.gz HFEOFSVOXIYEST-SFYZADRCSA-N -1 0 259.258 -1.568 10 0 CAAERM O=C([O-])c1ccoc1S(=O)(=O)N(CCO)CCO ZINC000723211033 978173165 /nfs/dbraw/zinc/17/31/65/978173165.db2.gz PPMKQJOJUDSQGB-UHFFFAOYSA-N -1 0 279.270 -1.047 10 0 CAAERM C[C@H](NS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C(N)=O ZINC000723244913 978178804 /nfs/dbraw/zinc/17/88/04/978178804.db2.gz LDSOXNCLLIXFEL-HCWXCVPCSA-N -1 0 250.276 -1.357 10 0 CAAERM CN(CC(N)=O)S(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723245052 978178913 /nfs/dbraw/zinc/17/89/13/978178913.db2.gz NITPJYTXNCWDPX-OLQVQODUSA-N -1 0 250.276 -1.404 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2CC(CO)(CO)C2)C1 ZINC000723251195 978181128 /nfs/dbraw/zinc/18/11/28/978181128.db2.gz MCAOPOZQTJPJGR-OCAPTIKFSA-N -1 0 279.314 -1.534 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)NCC2(CO)COC2)C1 ZINC000723250844 978181194 /nfs/dbraw/zinc/18/11/94/978181194.db2.gz JXYVRBITASNFSI-OCAPTIKFSA-N -1 0 279.314 -1.222 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](S(=O)(=O)N[C@H]2CNC(=O)C2)C1 ZINC000723268216 978190063 /nfs/dbraw/zinc/19/00/63/978190063.db2.gz CTQVBIYHIZDZKU-QYNIQEEDSA-N -1 0 262.287 -1.343 10 0 CAAERM C[C@H]1CN(S(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC(=O)N1 ZINC000723270904 978191418 /nfs/dbraw/zinc/19/14/18/978191418.db2.gz GFKCINRWIIJGCA-BIIVOSGPSA-N -1 0 276.314 -1.000 10 0 CAAERM CNC(=O)CN(C)S(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723271780 978191564 /nfs/dbraw/zinc/19/15/64/978191564.db2.gz OGPFSTOLCHNATH-KNVOCYPGSA-N -1 0 264.303 -1.143 10 0 CAAERM CCN(CC(N)=O)S(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723272533 978192283 /nfs/dbraw/zinc/19/22/83/978192283.db2.gz UTYOZRHOTZUIQP-KNVOCYPGSA-N -1 0 264.303 -1.013 10 0 CAAERM CN1C[C@@H](NS(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1=O ZINC000723284761 978198094 /nfs/dbraw/zinc/19/80/94/978198094.db2.gz XEQFBSSCUFKOIL-BIIVOSGPSA-N -1 0 276.314 -1.000 10 0 CAAERM CN1CCN(S(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1=O ZINC000723284733 978198281 /nfs/dbraw/zinc/19/82/81/978198281.db2.gz WDDGWNGRUZXSSI-OCAPTIKFSA-N -1 0 276.314 -1.047 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N(CCO)CCO)C1 ZINC000723289657 978200193 /nfs/dbraw/zinc/20/01/93/978200193.db2.gz ZFYUYNKGEVBADT-OCAPTIKFSA-N -1 0 267.303 -1.534 10 0 CAAERM CS(=O)(=O)CCNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000723295924 978203608 /nfs/dbraw/zinc/20/36/08/978203608.db2.gz WVMDYJSYSHHVKN-KNVOCYPGSA-N -1 0 285.343 -1.186 10 0 CAAERM C[C@@H](C(=O)[O-])N(C)C(=O)C[C@@H]1CNCCS1(=O)=O ZINC000725005906 978250817 /nfs/dbraw/zinc/25/08/17/978250817.db2.gz WSZZIJSFKKIKMH-JGVFFNPUSA-N -1 0 278.330 -1.305 10 0 CAAERM Cn1ncc(N)c1C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000725133096 978252720 /nfs/dbraw/zinc/25/27/20/978252720.db2.gz NRQNIPWLHYXNPS-SSDOTTSWSA-N -1 0 254.246 -1.072 10 0 CAAERM Cn1ncc(C(=O)N2C[C@H](O)C[C@@H](C(=O)[O-])C2)c1N ZINC000725145498 978253590 /nfs/dbraw/zinc/25/35/90/978253590.db2.gz DVOSTWXSMPGZRW-RNFRBKRXSA-N -1 0 268.273 -1.090 10 0 CAAERM Cn1ncc(C(=O)N2C[C@H](O)C[C@H](C(=O)[O-])C2)c1N ZINC000725145497 978253729 /nfs/dbraw/zinc/25/37/29/978253729.db2.gz DVOSTWXSMPGZRW-NKWVEPMBSA-N -1 0 268.273 -1.090 10 0 CAAERM C[C@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)CC(=O)[O-] ZINC000157846459 230183321 /nfs/dbraw/zinc/18/33/21/230183321.db2.gz VEJVEIOAWZZZLW-QMMMGPOBSA-N -1 0 283.284 -1.226 10 0 CAAERM NS(=O)(=O)c1cc([O-])cc(S(N)(=O)=O)c1 ZINC000095719632 185018680 /nfs/dbraw/zinc/01/86/80/185018680.db2.gz DFJIJHOLBDYXAY-UHFFFAOYSA-N -1 0 252.273 -1.313 10 0 CAAERM C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000095921628 185031666 /nfs/dbraw/zinc/03/16/66/185031666.db2.gz GUBDMLZXXIDYSG-OKLSXTTOSA-N -1 0 267.303 -2.434 10 0 CAAERM O=C([O-])[C@H]1O[C@@H](OC(=O)c2cccnc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095921559 185032111 /nfs/dbraw/zinc/03/21/11/185032111.db2.gz RRZLIYOEGIYOQP-YIQYQHPQSA-N -1 0 299.235 -1.869 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000050027226 571767005 /nfs/dbraw/zinc/76/70/05/571767005.db2.gz MGHKSHCBDXNTHX-PHDIDXHHSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM CC[C@H](O)CCNC(=O)Cn1[n-]c(=O)ccc1=O ZINC000164421461 529691543 /nfs/dbraw/zinc/69/15/43/529691543.db2.gz CKHGJSWDBFJSJE-QMMMGPOBSA-N -1 0 255.274 -1.186 10 0 CAAERM CN1CCO[C@H](CNC(=O)Cn2[n-]c(=O)ccc2=O)C1 ZINC000194621664 529789042 /nfs/dbraw/zinc/78/90/42/529789042.db2.gz XUPDMQUZFYGJFD-SECBINFHSA-N -1 0 282.300 -2.017 10 0 CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000085841567 179184538 /nfs/dbraw/zinc/18/45/38/179184538.db2.gz NRSOKLBABRGMGJ-ACZMJKKPSA-N -1 0 260.246 -1.775 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)NC(=O)/C=C\C(=O)[O-] ZINC000103331375 185830469 /nfs/dbraw/zinc/83/04/69/185830469.db2.gz YEECSXSWZLWYPB-XSIKTDMUSA-N -1 0 257.246 -1.022 10 0 CAAERM C[C@H]1C(=O)NCCN1S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000104132915 185903293 /nfs/dbraw/zinc/90/32/93/185903293.db2.gz XCQFUWODRXUPER-YFKPBYRVSA-N -1 0 288.285 -1.383 10 0 CAAERM CC1(C)C(=O)NCCN1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000104138022 185906351 /nfs/dbraw/zinc/90/63/51/185906351.db2.gz TUVYHZJAIWYDAG-LURJTMIESA-N -1 0 259.262 -1.648 10 0 CAAERM C[C@H]1CN(C(=O)CN2C(=O)CNC2=O)C[C@H]1C(=O)[O-] ZINC000104203748 185929664 /nfs/dbraw/zinc/92/96/64/185929664.db2.gz SSIORQSYJFHSOQ-NKWVEPMBSA-N -1 0 269.257 -1.283 10 0 CAAERM O=C([O-])C=Cc1cn([C@@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000169802803 304023824 /nfs/dbraw/zinc/02/38/24/304023824.db2.gz OKZXFIFRXLDNKI-KRZIGKIVSA-N -1 0 298.251 -1.867 10 0 CAAERM CCCN(CC(=O)[O-])C(=O)C=C1CC(=O)NC(=O)N1 ZINC000038020282 283107578 /nfs/dbraw/zinc/10/75/78/283107578.db2.gz OUCMAQNXUAEXIX-UHFFFAOYSA-N -1 0 269.257 -1.071 10 0 CAAERM O=C([O-])C[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468814 304074202 /nfs/dbraw/zinc/07/42/02/304074202.db2.gz AVXGJTCSQRUADR-PHDIDXHHSA-N -1 0 251.260 -1.309 10 0 CAAERM O=C([O-])C[C@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000026468821 304082282 /nfs/dbraw/zinc/08/22/82/304082282.db2.gz AVXGJTCSQRUADR-RITPCOANSA-N -1 0 251.260 -1.309 10 0 CAAERM O=C([O-])[C@@H]1CNCCN1S(=O)(=O)c1cnccn1 ZINC000095073807 304133638 /nfs/dbraw/zinc/13/36/38/304133638.db2.gz HKVONRUREAVEQY-ZETCQYMHSA-N -1 0 272.286 -1.476 10 0 CAAERM [NH3+]CC(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000005500895 326815933 /nfs/dbraw/zinc/81/59/33/326815933.db2.gz GDOZQTNZPCUARW-RXMQYKEDSA-N -1 0 261.234 -2.505 10 0 CAAERM Nc1ncn(C[C@@H](O)[C@@H](O)C(=O)[O-])c2ncnc1-2 ZINC000143849929 372750915 /nfs/dbraw/zinc/75/09/15/372750915.db2.gz YAPXQRIIFSWOAE-INEUFUBQSA-N -1 0 253.218 -1.834 10 0 CAAERM O=c1[n-]c(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000016957502 372795878 /nfs/dbraw/zinc/79/58/78/372795878.db2.gz RHLSRGWIGPHHJW-ICKFSKTQSA-N -1 0 286.219 -2.130 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000165269154 372792075 /nfs/dbraw/zinc/79/20/75/372792075.db2.gz PVJIKYBTTARCDP-GDWDKGMLSA-N -1 0 280.273 -1.942 10 0 CAAERM Nc1ccccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O ZINC000015205732 372792264 /nfs/dbraw/zinc/79/22/64/372792264.db2.gz ZVFVTBSWJWONEI-RACFRTOFSA-N -1 0 285.252 -1.460 10 0 CAAERM O=C([O-])[C@@H]1CS[C@H](C[C@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005725715 372774734 /nfs/dbraw/zinc/77/47/34/372774734.db2.gz BRLZEMWHZAFPKC-TXXZRHAASA-N -1 0 267.303 -2.433 10 0 CAAERM O=C([O-])[C@H]1CCCN1C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000005725661 372775157 /nfs/dbraw/zinc/77/51/57/372775157.db2.gz YQBZHRCTIWZMLW-JGKVKWKGSA-N -1 0 293.272 -3.502 10 0 CAAERM Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]c1=O ZINC000145217325 372775269 /nfs/dbraw/zinc/77/52/69/372775269.db2.gz YSDQUVGJIKAMQB-UAKXSSHOSA-N -1 0 275.286 -1.779 10 0 CAAERM Cc1n[nH]cc1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000037730396 372816097 /nfs/dbraw/zinc/81/60/97/372816097.db2.gz KDZPQJCBHWCJEN-CAHLUQPWSA-N -1 0 263.275 -1.170 10 0 CAAERM CC(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000036978324 372817142 /nfs/dbraw/zinc/81/71/42/372817142.db2.gz BALLJDWBMKIZEF-VDTYLAMSSA-N -1 0 259.262 -1.654 10 0 CAAERM NC(=[NH2+])NCCC[C@@H](C(=O)[O-])N1C(=O)CC[C@@H]1C(=O)[O-] ZINC000014684302 372844035 /nfs/dbraw/zinc/84/40/35/372844035.db2.gz GTRMYGUJZGMZEF-NKWVEPMBSA-N -1 0 286.288 -1.222 10 0 in-vitro CAAERM [NH3+][C@@H]1[C@@H](OP(=O)([O-])[O-])O[C@@H](CO)[C@H](O)[C@H]1O ZINC000053684174 372847123 /nfs/dbraw/zinc/84/71/23/372847123.db2.gz YMJBYRVFGYXULK-GKFJPSPNSA-N -1 0 259.151 -3.138 10 0 in-vivo CAAERM C[C@@H](O)[C@@H](NS(=O)(=O)c1cn(C)cn1)C(=O)[O-] ZINC000052096045 372847998 /nfs/dbraw/zinc/84/79/98/372847998.db2.gz HGBVGAWAZUSBAU-IYSWYEEDSA-N -1 0 263.275 -1.468 10 0 CAAERM Nc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000022048738 372862778 /nfs/dbraw/zinc/86/27/78/372862778.db2.gz ZARKEMJKQOXOSQ-UWKFXHKCSA-N -1 0 285.252 -1.460 10 0 CAAERM CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=S)[S-] ZINC000393653545 372862900 /nfs/dbraw/zinc/86/29/00/372862900.db2.gz IBVJFULICYLKCE-ZTYPAOSTSA-N -1 0 271.360 -2.431 10 0 CAAERM CCOC(=O)Cn1nc(N)c2c1CC(=O)[N-]C2=O ZINC000082313585 372878162 /nfs/dbraw/zinc/87/81/62/372878162.db2.gz PAELLKPPAGTKNI-UHFFFAOYSA-N -1 0 252.230 -1.159 10 0 CAAERM O=C([O-])c1cn([C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O ZINC000094343508 372861192 /nfs/dbraw/zinc/86/11/92/372861192.db2.gz KTWARZQRXCBKIB-YFKPBYRVSA-N -1 0 274.254 -1.406 10 0 CAAERM O=c1[n-]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000044019248 372892624 /nfs/dbraw/zinc/89/26/24/372892624.db2.gz RHLSRGWIGPHHJW-GFRUICAKSA-N -1 0 286.219 -2.130 10 0 CAAERM COc1nc2c(nc1C(=O)[O-])c(=O)n(C)c(=O)n2C ZINC000139750598 372899707 /nfs/dbraw/zinc/89/97/07/372899707.db2.gz GMDXGCCAJQVATN-UHFFFAOYSA-N -1 0 266.213 -1.266 10 0 CAAERM Cn1c(=O)c2nc(C(=O)[O-])c(=O)n(C)c2n(C)c1=O ZINC000139750413 372900445 /nfs/dbraw/zinc/90/04/45/372900445.db2.gz QZIFQHXHZFWHIN-UHFFFAOYSA-N -1 0 266.213 -1.971 10 0 CAAERM CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=S)[S-] ZINC000015923142 372884812 /nfs/dbraw/zinc/88/48/12/372884812.db2.gz IBVJFULICYLKCE-AXMZGBSTSA-N -1 0 271.360 -2.431 10 0 CAAERM C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1N[C@H](C(=O)[O-])CS1 ZINC000044168770 372908763 /nfs/dbraw/zinc/90/87/63/372908763.db2.gz IAVNYMSORSDNKV-HLUDCIRASA-N -1 0 281.330 -2.044 10 0 CAAERM O=S(=O)([O-])O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@H]1O ZINC000396030135 372909916 /nfs/dbraw/zinc/90/99/16/372909916.db2.gz HHRMGTRTCHNCRO-URLGYRAOSA-N -1 0 260.220 -3.394 10 0 CAAERM [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OP(=O)([O-])[O-] ZINC000396030355 372909974 /nfs/dbraw/zinc/90/99/74/372909974.db2.gz YMJBYRVFGYXULK-RUTHBDMASA-N -1 0 259.151 -3.138 10 0 CAAERM O=C([O-])[C@@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000044170669 372915451 /nfs/dbraw/zinc/91/54/51/372915451.db2.gz WVHAUDNUGBNUDZ-SANCVJEGSA-N -1 0 270.237 -1.042 10 0 CAAERM CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O ZINC000220881117 372962292 /nfs/dbraw/zinc/96/22/92/372962292.db2.gz BISPBXFUKNXOQY-RITPCOANSA-N -1 0 277.258 -1.359 10 0 CAAERM O=S(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O ZINC000006292550 373015013 /nfs/dbraw/zinc/01/50/13/373015013.db2.gz HHRMGTRTCHNCRO-QBFJYBIGSA-N -1 0 260.220 -3.394 10 0 CAAERM O=S1(=O)C[C@H](O)[C@H](N(CCO)C(=S)[S-])C1 ZINC000012173704 373052425 /nfs/dbraw/zinc/05/24/25/373052425.db2.gz VDIYBISQUWMHFW-RITPCOANSA-N -1 0 271.385 -1.347 10 0 CAAERM COC[C@]1(C(=O)[O-])CCCN1CC(=O)NC(N)=O ZINC000591655206 373056963 /nfs/dbraw/zinc/05/69/63/373056963.db2.gz OZEYVPRSLANKNI-JTQLQIEISA-N -1 0 259.262 -1.253 10 0 CAAERM NC(=O)C[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000036976681 373098458 /nfs/dbraw/zinc/09/84/58/373098458.db2.gz VURLUGDHMFZKLU-RITPCOANSA-N -1 0 278.286 -2.134 10 0 CAAERM COC(=O)c1c(OC)c(=O)c(C(=O)[O-])cn1CC(O)O ZINC000224640194 373114234 /nfs/dbraw/zinc/11/42/34/373114234.db2.gz UAASIDDGMLHZMW-UHFFFAOYSA-N -1 0 287.224 -1.348 10 0 CAAERM CCOC(=O)C=c1[n-]c(=O)c(=CC(=O)OCC)[nH]c1=O ZINC000032105124 373135964 /nfs/dbraw/zinc/13/59/64/373135964.db2.gz RMHOZEABZCOSAQ-SFECMWDFSA-N -1 0 282.252 -1.837 10 0 CAAERM O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H]([C@H](O)[C@H](O)CO)O1 ZINC000044167177 373217423 /nfs/dbraw/zinc/21/74/23/373217423.db2.gz IZHMZNLAOQHCDZ-OCGPHCGFSA-N -1 0 250.203 -3.210 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O[C@@H](C)C(=O)[O-] ZINC000616583148 373189255 /nfs/dbraw/zinc/18/92/55/373189255.db2.gz MNLRQHMNZILYPY-FHUMFMNFSA-N -1 0 293.272 -2.580 10 0 CAAERM CO[C@@H]1[C@@H](C(=O)[O-])O[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000616583518 373189406 /nfs/dbraw/zinc/18/94/06/373189406.db2.gz TWWDUDTVZFUHLI-GOXFSFIGSA-N -1 0 250.203 -1.904 10 0 CAAERM [NH3+][C@@H]1[C@@H](O)O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000616584052 373191824 /nfs/dbraw/zinc/19/18/24/373191824.db2.gz XHMJOUIAFHJHBW-QYESYBIKSA-N -1 0 259.151 -3.138 10 0 CAAERM CNS(=O)(=O)CCNC(=O)N(C)CC(=O)[O-] ZINC000231018245 373254713 /nfs/dbraw/zinc/25/47/13/373254713.db2.gz YNHLQYQAFRVUHK-UHFFFAOYSA-N -1 0 253.280 -1.738 10 0 CAAERM O=C([O-])[C@@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000013537480 373269782 /nfs/dbraw/zinc/26/97/82/373269782.db2.gz WVHAUDNUGBNUDZ-VEOFNUSFSA-N -1 0 270.237 -1.042 10 0 CAAERM O=c1[n-]c(=O)c(S(=O)(=O)N2CCCCC2)n[nH]1 ZINC000001050317 373309413 /nfs/dbraw/zinc/30/94/13/373309413.db2.gz BWMXCLXHYRKAHJ-UHFFFAOYSA-N -1 0 260.275 -1.367 10 0 CAAERM Cn1ccnc1S[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000306121703 373479018 /nfs/dbraw/zinc/47/90/18/373479018.db2.gz KENJCTIXBHPRDX-HRLNEBMISA-N -1 0 290.297 -1.596 10 0 CAAERM CN1C(=S)[N-]S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000004226981 373522396 /nfs/dbraw/zinc/52/23/96/373522396.db2.gz DLJSMXPNCRNUKQ-CRCLSJGQSA-N -1 0 270.357 -1.698 10 0 CAAERM CN1C(=O)[N-]S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004226990 373522823 /nfs/dbraw/zinc/52/28/23/373522823.db2.gz FPNQBALSGNAZLE-UHNVWZDZSA-N -1 0 254.289 -1.863 10 0 CAAERM O=C([O-])[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O ZINC000575232529 373560890 /nfs/dbraw/zinc/56/08/90/373560890.db2.gz WDZMFMTVJVHSKA-WNIYITNYSA-N -1 0 277.273 -2.663 10 0 CAAERM O=C([O-])[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000575232526 373562148 /nfs/dbraw/zinc/56/21/48/373562148.db2.gz WDZMFMTVJVHSKA-IRHRITDKSA-N -1 0 277.273 -2.663 10 0 CAAERM O=S(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@@H]1O ZINC000006292562 373635352 /nfs/dbraw/zinc/63/53/52/373635352.db2.gz HHRMGTRTCHNCRO-GKFJPSPNSA-N -1 0 260.220 -3.394 10 0 CAAERM O=C([O-])CNO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584657827 373660884 /nfs/dbraw/zinc/66/08/84/373660884.db2.gz AWWIYOIOFCCVMU-RHROMQPHSA-N -1 0 253.207 -3.608 10 0 CAAERM CNC(=O)c1nc2c([n-]c1=O)c(=O)[nH]c(=O)n2C ZINC000584658915 373661120 /nfs/dbraw/zinc/66/11/20/373661120.db2.gz FOWNTLXNQRVPRI-UHFFFAOYSA-N -1 0 251.202 -1.506 10 0 CAAERM COC(=O)/C=C/N=c1nn[n-]n1/C=C/C(=O)OC ZINC000584658689 373661554 /nfs/dbraw/zinc/66/15/54/373661554.db2.gz KGFUGGNCFWXWIW-GGWOSOGESA-N -1 0 253.218 -1.163 10 0 CAAERM O=C([O-])CNO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000584657835 373661565 /nfs/dbraw/zinc/66/15/65/373661565.db2.gz AWWIYOIOFCCVMU-VDUCJHRSSA-N -1 0 253.207 -3.608 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N[C@@H]1CCc2n[nH]cc2C1 ZINC000135504086 373669029 /nfs/dbraw/zinc/66/90/29/373669029.db2.gz LHGMGBNHIWKIAC-SECBINFHSA-N -1 0 289.295 -1.067 10 0 CAAERM O=C([O-])[C@@H](CO)NS(=O)(=O)[C@@H]1CCCOC1 ZINC000309661768 373673213 /nfs/dbraw/zinc/67/32/13/373673213.db2.gz GGVDSOLVGUOXPT-RNFRBKRXSA-N -1 0 253.276 -1.470 10 0 CAAERM C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000033976952 373723412 /nfs/dbraw/zinc/72/34/12/373723412.db2.gz YLTKNGYYPIWKHZ-ACZMJKKPSA-N -1 0 289.288 -1.728 10 0 CAAERM Cn1c2nc(CO)n(CCC(=O)[O-])c2c(=O)[nH]c1=O ZINC000036075904 373735232 /nfs/dbraw/zinc/73/52/32/373735232.db2.gz RNFCQJPXHQXOSZ-UHFFFAOYSA-N -1 0 268.229 -1.610 10 0 CAAERM Nc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000006815733 373756234 /nfs/dbraw/zinc/75/62/34/373756234.db2.gz ZARKEMJKQOXOSQ-KZFLBEFCSA-N -1 0 285.252 -1.460 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000169722752 373762797 /nfs/dbraw/zinc/76/27/97/373762797.db2.gz PVJIKYBTTARCDP-VQFQEQAESA-N -1 0 280.273 -1.942 10 0 CAAERM O=C([O-])CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000169722802 373763012 /nfs/dbraw/zinc/76/30/12/373763012.db2.gz PVJIKYBTTARCDP-ZHVGPZTNSA-N -1 0 280.273 -1.942 10 0 CAAERM O=C([O-])CCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000169722748 373763311 /nfs/dbraw/zinc/76/33/11/373763311.db2.gz PVJIKYBTTARCDP-BOWXYFCWSA-N -1 0 280.273 -1.942 10 0 CAAERM O=C([O-])CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000169722801 373763452 /nfs/dbraw/zinc/76/34/52/373763452.db2.gz PVJIKYBTTARCDP-QVDPWDGTSA-N -1 0 280.273 -1.942 10 0 CAAERM O=S(=O)([O-])OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000013538512 373811769 /nfs/dbraw/zinc/81/17/69/373811769.db2.gz OKUVUONOJCDUJY-KGJVWPDLSA-N -1 0 260.220 -3.394 10 0 CAAERM COC(=O)CCCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000042534853 373800753 /nfs/dbraw/zinc/80/07/53/373800753.db2.gz JXEYGSSRKBMWFK-HTRCEHHLSA-N -1 0 283.302 -1.307 10 0 CAAERM CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N(C)CC(=O)[O-] ZINC000621836925 374079346 /nfs/dbraw/zinc/07/93/46/374079346.db2.gz UYBDIMDHIAEYHQ-BQBZGAKWSA-N -1 0 280.302 -1.476 10 0 CAAERM O=C([O-])C=Cc1cn([C@@H]2OC[C@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000033374050 374026228 /nfs/dbraw/zinc/02/62/28/374026228.db2.gz OKZXFIFRXLDNKI-OPAMOAAJSA-N -1 0 298.251 -1.867 10 0 CAAERM CC(C)(O)C(=CC(=O)NCCN1CCNC1=O)C(=O)[O-] ZINC000142036440 374027541 /nfs/dbraw/zinc/02/75/41/374027541.db2.gz WPAVXQGYLOYPKV-BQYQJAHWSA-N -1 0 285.300 -1.090 10 0 CAAERM O=C([O-])[C@@H]1O[C@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000247426177 189939271 /nfs/dbraw/zinc/93/92/71/189939271.db2.gz SPTXZDAXCOTKFR-DAWVFNFOSA-N -1 0 269.253 -1.009 10 0 CAAERM O=C([O-])[C@@H]1O[C@H](Nc2ccccc2)[C@H](O)[C@H](O)[C@H]1O ZINC000247426181 189939290 /nfs/dbraw/zinc/93/92/90/189939290.db2.gz SPTXZDAXCOTKFR-ILAIQSSSSA-N -1 0 269.253 -1.009 10 0 CAAERM O=S(=O)([O-])O[C@H]1[C@H](CO)O[C@@H](O)[C@@H](O)[C@@H]1O ZINC000380475240 374181983 /nfs/dbraw/zinc/18/19/83/374181983.db2.gz LOTQRUGOUKUSEY-GKFJPSPNSA-N -1 0 260.220 -3.394 10 0 CAAERM [NH3+][C@@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000003869797 374143072 /nfs/dbraw/zinc/14/30/72/374143072.db2.gz XHMJOUIAFHJHBW-AIECOIEWSA-N -1 0 259.151 -3.138 10 0 CAAERM O=C([O-])C=Cc1cn([C@@H]2OC[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000004277215 374147319 /nfs/dbraw/zinc/14/73/19/374147319.db2.gz OKZXFIFRXLDNKI-GVYPOAJOSA-N -1 0 298.251 -1.867 10 0 CAAERM Nc1ccc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000038600460 374158862 /nfs/dbraw/zinc/15/88/62/374158862.db2.gz ZARKEMJKQOXOSQ-NDCWEZFPSA-N -1 0 285.252 -1.460 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)[O-] ZINC000071755836 374200573 /nfs/dbraw/zinc/20/05/73/374200573.db2.gz MNLRQHMNZILYPY-ZPLCTNMYSA-N -1 0 293.272 -2.580 10 0 CAAERM CC(=O)N[C@@H]1C=C(C(=O)[O-])O[C@H]([C@H](O)[C@@H](O)CO)[C@H]1O ZINC000255992959 189999904 /nfs/dbraw/zinc/99/99/04/189999904.db2.gz OROCJNDGXWMTBX-OQYXUJGNSA-N -1 0 291.256 -3.067 10 0 CAAERM CC(=O)N[C@@H]1C=C(C(=O)[O-])O[C@H]([C@H](O)[C@@H](O)CO)[C@@H]1O ZINC000255992958 189999997 /nfs/dbraw/zinc/99/99/97/189999997.db2.gz OROCJNDGXWMTBX-CPLHFVPXSA-N -1 0 291.256 -3.067 10 0 CAAERM O=C1C[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000256008295 190001454 /nfs/dbraw/zinc/00/14/54/190001454.db2.gz WBHJALJLPRKCBI-BNHYGAARSA-N -1 0 272.146 -3.118 10 0 in-vitro CAAERM O=C([O-])[C@H]1CS[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)N1 ZINC000017211410 304202494 /nfs/dbraw/zinc/20/24/94/304202494.db2.gz AGZXTDUDXXPCMJ-IECVIRLLSA-N -1 0 253.276 -2.823 10 0 CAAERM O=C([O-])[C@]12CN(C(=O)Cn3cnnn3)C[C@H]1COCC2 ZINC000262416223 304215615 /nfs/dbraw/zinc/21/56/15/304215615.db2.gz PWBDAGWCURGDAA-GZMMTYOYSA-N -1 0 281.272 -1.377 10 0 CAAERM O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000088462832 304220142 /nfs/dbraw/zinc/22/01/42/304220142.db2.gz FKCRAVPPBFWEJD-YDKYIBAVSA-N -1 0 288.212 -3.154 10 0 CAAERM O=C([O-])C=Cc1cn([C@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O ZINC000000158458 169557839 /nfs/dbraw/zinc/55/78/39/169557839.db2.gz OKZXFIFRXLDNKI-IIWKREKESA-N -1 0 298.251 -1.867 10 0 CAAERM C[C@H](CCC(=O)[O-])NC(=O)Cn1ccc(=O)n(C)c1=O ZINC000070310388 252077794 /nfs/dbraw/zinc/07/77/94/252077794.db2.gz XTNBMGVWXNFUHG-MRVPVSSYSA-N -1 0 283.284 -1.084 10 0 CAAERM Cc1c(S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O)cnn1C ZINC000291932383 252086216 /nfs/dbraw/zinc/08/62/16/252086216.db2.gz WROJGILRVNUBHL-XPUUQOCRSA-N -1 0 277.302 -1.159 10 0 CAAERM CCn1nncc1C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408145464 252223056 /nfs/dbraw/zinc/22/30/56/252223056.db2.gz IMPYWCHGJOGVGM-UHFFFAOYSA-N -1 0 260.275 -1.244 10 0 CAAERM O=C([N-]S(=O)(=O)[C@H]1CCOC1)[C@H]1CNC(=O)C1 ZINC000408385585 252238433 /nfs/dbraw/zinc/23/84/33/252238433.db2.gz LRVNBWKAIVSNLL-RQJHMYQMSA-N -1 0 262.287 -1.643 10 0 CAAERM O=C([N-]S(=O)(=O)C[C@@H]1CCCO1)[C@@H]1CNC(=O)C1 ZINC000408434595 252239830 /nfs/dbraw/zinc/23/98/30/252239830.db2.gz ZESASTNEJROACL-YUMQZZPRSA-N -1 0 276.314 -1.253 10 0 CAAERM CCN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)C1COC1 ZINC000408476284 252242223 /nfs/dbraw/zinc/24/22/23/252242223.db2.gz KRNRUUBMQZRTBS-SECBINFHSA-N -1 0 278.330 -1.448 10 0 CAAERM Cn1cc(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2C)cn1 ZINC000408190610 252227045 /nfs/dbraw/zinc/22/70/45/252227045.db2.gz BCMVYEYMXJJUJW-VIFPVBQESA-N -1 0 288.329 -1.444 10 0 CAAERM CC(C)[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408482416 252242984 /nfs/dbraw/zinc/24/29/84/252242984.db2.gz HNXZOLVPDDNUHB-APPZFPTMSA-N -1 0 278.330 -1.021 10 0 CAAERM Cn1cnn(CC(=O)[N-]S(=O)(=O)C2COC2)c1=O ZINC000408482252 252242994 /nfs/dbraw/zinc/24/29/94/252242994.db2.gz ZMRHLTLESVTQPJ-UHFFFAOYSA-N -1 0 276.274 -2.573 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCO1 ZINC000408213165 252228248 /nfs/dbraw/zinc/22/82/48/252228248.db2.gz DRTBVNNRACNKBQ-NXEZZACHSA-N -1 0 292.357 -1.058 10 0 CAAERM Cn1nccc1S(=O)(=O)[N-]C(=O)[C@H]1COCCN1C ZINC000408217957 252228282 /nfs/dbraw/zinc/22/82/82/252228282.db2.gz OCMSKNFDIXKNRK-MRVPVSSYSA-N -1 0 288.329 -1.444 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCO1 ZINC000408213166 252228308 /nfs/dbraw/zinc/22/83/08/252228308.db2.gz DRTBVNNRACNKBQ-UWVGGRQHSA-N -1 0 292.357 -1.058 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)c1cnccn1 ZINC000408208852 252228964 /nfs/dbraw/zinc/22/89/64/252228964.db2.gz YAEGLWKKYMGIQC-MRVPVSSYSA-N -1 0 286.313 -1.388 10 0 CAAERM CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCCOC1 ZINC000408218294 252229524 /nfs/dbraw/zinc/22/95/24/252229524.db2.gz QIMJPRLPQUPRAK-UWVGGRQHSA-N -1 0 292.357 -1.058 10 0 CAAERM CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCCOC1 ZINC000408218296 252229531 /nfs/dbraw/zinc/22/95/31/252229531.db2.gz QIMJPRLPQUPRAK-VHSXEESVSA-N -1 0 292.357 -1.058 10 0 CAAERM O=C([N-]S(=O)(=O)C1COC1)[C@H]1CCCCS1(=O)=O ZINC000408476192 252243242 /nfs/dbraw/zinc/24/32/42/252243242.db2.gz KAKSVAIXGRKCFB-MRVPVSSYSA-N -1 0 297.354 -1.202 10 0 CAAERM Cn1nccc1CC(=O)[N-]S(=O)(=O)C1COC1 ZINC000408476234 252243602 /nfs/dbraw/zinc/24/36/02/252243602.db2.gz KHGIPBMGQGONFW-UHFFFAOYSA-N -1 0 259.287 -1.193 10 0 CAAERM C[C@@]1(C(=O)[N-]S(=O)(=O)C2COC2)CCC(=O)NC1 ZINC000408480684 252243605 /nfs/dbraw/zinc/24/36/05/252243605.db2.gz WXTQLBYQLUODLU-SNVBAGLBSA-N -1 0 276.314 -1.253 10 0 CAAERM COCCNC(=O)CNC(=O)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000262122603 533002268 /nfs/dbraw/zinc/00/22/68/533002268.db2.gz NLLLZWZABWVTKN-YUMQZZPRSA-N -1 0 258.274 -1.024 10 0 CAAERM COC(=O)CCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000049062064 533398090 /nfs/dbraw/zinc/39/80/90/533398090.db2.gz CEXLIFZZQRDGAT-YUMQZZPRSA-N -1 0 295.313 -1.211 10 0 CAAERM CN(CC(=O)[O-])C(=O)NCCNS(C)(=O)=O ZINC000036733389 545623955 /nfs/dbraw/zinc/62/39/55/545623955.db2.gz KAPCHFHHEZUWTQ-UHFFFAOYSA-N -1 0 253.280 -1.738 10 0 CAAERM Nc1ccccc1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O ZINC000044960165 409335089 /nfs/dbraw/zinc/33/50/89/409335089.db2.gz ZVFVTBSWJWONEI-OFKSJOQMSA-N -1 0 285.252 -1.460 10 0 CAAERM CN1C[C@@H](CNC(=O)N2CCO[C@@H](C(=O)[O-])C2)CC1=O ZINC000659413486 409558512 /nfs/dbraw/zinc/55/85/12/409558512.db2.gz OYCSQHWIHFVSQT-RKDXNWHRSA-N -1 0 285.300 -1.040 10 0 CAAERM O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(=O)N1CCOCC1 ZINC000310586999 409531888 /nfs/dbraw/zinc/53/18/88/409531888.db2.gz NUYUGJZFJXGNOT-HTQZYQBOSA-N -1 0 256.258 -1.318 10 0 CAAERM COc1nc(N)nc2c1nc(C(=O)[O-])c(=O)n2C ZINC000584658618 409733688 /nfs/dbraw/zinc/73/36/88/409733688.db2.gz BSHASISCHIXYCQ-UHFFFAOYSA-N -1 0 251.202 -0.988 10 0 CAAERM Cc1onc(N)c1S(=O)(=O)[N-]C(=O)[C@@H]1CNC(=O)C1 ZINC000408475098 409744242 /nfs/dbraw/zinc/74/42/42/409744242.db2.gz BNHPIWZJHCPXAG-YFKPBYRVSA-N -1 0 288.285 -1.494 10 0 CAAERM Nc1ncnc2c1ncn2C[C@@H](O)[C@H](O)C(=O)[O-] ZINC000003872190 169918177 /nfs/dbraw/zinc/91/81/77/169918177.db2.gz LIEMBEWXEZJEEZ-XINAWCOVSA-N -1 0 253.218 -1.785 10 0 endogenous,in-man CAAERM CN1C(=O)[N-]S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000004226991 169945918 /nfs/dbraw/zinc/94/59/18/169945918.db2.gz FPNQBALSGNAZLE-WHFBIAKZSA-N -1 0 254.289 -1.863 10 0 CAAERM NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000005112938 170067032 /nfs/dbraw/zinc/06/70/32/170067032.db2.gz TUTIHHSZKFBMHM-UHNVWZDZSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM O=C([O-])[C@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1 ZINC000005191888 170075509 /nfs/dbraw/zinc/07/55/09/170075509.db2.gz JEPVUMTVFPQKQE-ICCZOJKTSA-N -1 0 283.302 -3.462 10 0 CAAERM CC[C@H](N)C(=O)N(CC(=O)[O-])C(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000005598951 170118372 /nfs/dbraw/zinc/11/83/72/170118372.db2.gz SPLUHYDIQKURQW-BQBZGAKWSA-N -1 0 289.288 -1.644 10 0 CAAERM [NH3+][C@@H](CO[P@@](=O)([O-])OC[C@H](O)CO)C(=O)[O-] ZINC000005830218 170144914 /nfs/dbraw/zinc/14/49/14/170144914.db2.gz ZWZWYGMENQVNFU-UHNVWZDZSA-N -1 0 259.151 -2.115 10 0 in-vivo CAAERM O=C([O-])C=Cc1cn([C@H]2OC[C@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000015022512 170654785 /nfs/dbraw/zinc/65/47/85/170654785.db2.gz OKZXFIFRXLDNKI-YSKIUZCTSA-N -1 0 298.251 -1.867 10 0 CAAERM NC(=O)CC[C@H](NC(=O)c1cnccn1)C(=O)[O-] ZINC000019388664 170780121 /nfs/dbraw/zinc/78/01/21/170780121.db2.gz NUDZXDWSUROAAB-LURJTMIESA-N -1 0 252.230 -1.075 10 0 CAAERM NC(=O)C[C@@H](NC(=O)c1ccc[nH]c1=O)C(=O)[O-] ZINC000019512140 170821276 /nfs/dbraw/zinc/82/12/76/170821276.db2.gz XGSLVFYFZLCOOA-ZCFIWIBFSA-N -1 0 253.214 -1.154 10 0 CAAERM C[C@H](C(=O)[O-])S(=O)(=O)CCN1CCNC1=O ZINC000019811008 170879252 /nfs/dbraw/zinc/87/92/52/170879252.db2.gz PVOWJTMKBRJUCD-ZCFIWIBFSA-N -1 0 250.276 -1.101 10 0 CAAERM O=C([O-])CCS(=O)(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000019983028 170959815 /nfs/dbraw/zinc/95/98/15/170959815.db2.gz VDOOEWFXMKMTDZ-ZCFIWIBFSA-N -1 0 271.316 -1.432 10 0 CAAERM O=C([O-])CCS(=O)(=O)NCCN1CCOCC1 ZINC000020245063 171097880 /nfs/dbraw/zinc/09/78/80/171097880.db2.gz CKMSLSRCWQJUJD-UHFFFAOYSA-N -1 0 266.319 -1.287 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244627 171097889 /nfs/dbraw/zinc/09/78/89/171097889.db2.gz FFJQQRSFOILQSJ-NJGYIYPDSA-N -1 0 269.213 -2.277 10 0 CAAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000020244629 171097977 /nfs/dbraw/zinc/09/79/77/171097977.db2.gz FFJQQRSFOILQSJ-INEUFUBQSA-N -1 0 269.213 -2.277 10 0 CAAERM NC(=O)C[C@@H](NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-] ZINC000020244633 171098069 /nfs/dbraw/zinc/09/80/69/171098069.db2.gz IPCQSYAPTUAVAY-SCSAIBSYSA-N -1 0 270.201 -2.878 10 0 CAAERM Cc1nnsc1C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000020250683 171103331 /nfs/dbraw/zinc/10/33/31/171103331.db2.gz WKFJTAOSJMZKCA-SCSAIBSYSA-N -1 0 258.259 -1.095 10 0 CAAERM O=C([O-])[C@H]1C[C@H](O)CN1S(=O)(=O)N1CCCC1 ZINC000020254899 171107866 /nfs/dbraw/zinc/10/78/66/171107866.db2.gz ZOIMLHWHZIJVKC-JGVFFNPUSA-N -1 0 264.303 -1.153 10 0 CAAERM CCN(CC)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000020255015 171108499 /nfs/dbraw/zinc/10/84/99/171108499.db2.gz AMSHGZIKVOBYSI-RNFRBKRXSA-N -1 0 254.308 -1.003 10 0 CAAERM NC(=O)C[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-] ZINC000020255252 171108861 /nfs/dbraw/zinc/10/88/61/171108861.db2.gz YUSJJOQMBUYJJM-ZCFIWIBFSA-N -1 0 281.290 -2.518 10 0 CAAERM CN(C)S(=O)(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000020257805 171112768 /nfs/dbraw/zinc/11/27/68/171112768.db2.gz JVXSDCYIRYBAKH-LURJTMIESA-N -1 0 288.347 -1.730 10 0 CAAERM Cc1cc(CS(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])no1 ZINC000020257764 171112795 /nfs/dbraw/zinc/11/27/95/171112795.db2.gz PTPGOJVPFFTMAL-ZETCQYMHSA-N -1 0 291.285 -1.269 10 0 CAAERM NC(=O)C[C@H](NC(=O)CCn1ccnn1)C(=O)[O-] ZINC000020259179 171114713 /nfs/dbraw/zinc/11/47/13/171114713.db2.gz HIDPSJOGMJAAPR-LURJTMIESA-N -1 0 255.234 -1.887 10 0 CAAERM NC(=O)C[C@H](NC(=O)[C@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259209 171114836 /nfs/dbraw/zinc/11/48/36/171114836.db2.gz DHOMJTMCMOXJQA-IUYQGCFVSA-N -1 0 261.259 -1.744 10 0 CAAERM NC(=O)C[C@H](NC(=O)CCn1cncn1)C(=O)[O-] ZINC000020259197 171114853 /nfs/dbraw/zinc/11/48/53/171114853.db2.gz FWKKUSJOYCOTLX-LURJTMIESA-N -1 0 255.234 -1.887 10 0 CAAERM C[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])n1cccn1 ZINC000020259193 171114880 /nfs/dbraw/zinc/11/48/80/171114880.db2.gz FZTUZBSYRUUHRE-RNFRBKRXSA-N -1 0 254.246 -1.111 10 0 CAAERM C[C@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-])n1cncn1 ZINC000020259103 171114886 /nfs/dbraw/zinc/11/48/86/171114886.db2.gz NJJKWKPDYUVCGW-GJMOJQLCSA-N -1 0 254.246 -1.115 10 0 CAAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CCn1cncn1 ZINC000020259117 171114899 /nfs/dbraw/zinc/11/48/99/171114899.db2.gz VUBBLIVRBNYLKP-YUMQZZPRSA-N -1 0 254.246 -1.285 10 0 CAAERM NC(=O)C[C@H](NC(=O)c1c[nH]c(=O)cn1)C(=O)[O-] ZINC000020259177 171114968 /nfs/dbraw/zinc/11/49/68/171114968.db2.gz CLWFBVULOMFWEW-BYPYZUCNSA-N -1 0 254.202 -2.172 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)[O-] ZINC000020259665 171115366 /nfs/dbraw/zinc/11/53/66/171115366.db2.gz PLBBIAIKGBXLAG-UHNVWZDZSA-N -1 0 275.286 -1.354 10 0 CAAERM NC(=O)CC[C@H](NC(=O)CN1CCCC1=O)C(=O)[O-] ZINC000020259676 171115371 /nfs/dbraw/zinc/11/53/71/171115371.db2.gz JQGDPMAGVRMPQU-ZETCQYMHSA-N -1 0 271.273 -1.556 10 0 CAAERM NC(=O)CC[C@H](NC(=O)C1=COCCO1)C(=O)[O-] ZINC000020259682 171115379 /nfs/dbraw/zinc/11/53/79/171115379.db2.gz RWRYKSGCKIHRLE-LURJTMIESA-N -1 0 258.230 -1.291 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)Cn1cccn1)C(=O)[O-] ZINC000020259669 171115392 /nfs/dbraw/zinc/11/53/92/171115392.db2.gz YDPXUZJNMORSBA-SSDOTTSWSA-N -1 0 254.246 -1.282 10 0 CAAERM CS(=O)(=O)CC[C@@H](NC(=O)Cn1cccn1)C(=O)[O-] ZINC000020259683 171115638 /nfs/dbraw/zinc/11/56/38/171115638.db2.gz KIGKIYLWGNTQOS-MRVPVSSYSA-N -1 0 289.313 -1.113 10 0 CAAERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2cncn2)C1 ZINC000020259852 171115863 /nfs/dbraw/zinc/11/58/63/171115863.db2.gz YKMCZAYKQJEQRY-YUMQZZPRSA-N -1 0 254.246 -1.021 10 0 CAAERM CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2cncn2)C1 ZINC000020259854 171116053 /nfs/dbraw/zinc/11/60/53/171116053.db2.gz YKMCZAYKQJEQRY-JGVFFNPUSA-N -1 0 254.246 -1.021 10 0 CAAERM NC(=O)[C@@H]1CCCN1S(=O)(=O)CCC(=O)[O-] ZINC000020294158 171134701 /nfs/dbraw/zinc/13/47/01/171134701.db2.gz UCIUUPYZNWMBPW-LURJTMIESA-N -1 0 250.276 -1.259 10 0 CAAERM CNC(=O)NC(=O)[C@H](C)S(=O)(=O)CC(=O)[O-] ZINC000020421047 171186769 /nfs/dbraw/zinc/18/67/69/171186769.db2.gz WFFBAFYTHSBBCX-BYPYZUCNSA-N -1 0 252.248 -1.670 10 0 CAAERM CCNC(=O)NC(=O)[C@@H](C)S(=O)(=O)CC(=O)[O-] ZINC000020421040 171186787 /nfs/dbraw/zinc/18/67/87/171186787.db2.gz RMYNNMYNNPTJQX-RXMQYKEDSA-N -1 0 266.275 -1.280 10 0 CAAERM CCNC(=O)NC(=O)[C@H](C)S(=O)(=O)CC(=O)[O-] ZINC000020421041 171187120 /nfs/dbraw/zinc/18/71/20/171187120.db2.gz RMYNNMYNNPTJQX-YFKPBYRVSA-N -1 0 266.275 -1.280 10 0 CAAERM CNC(=O)NC(=O)[C@@H](C)S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000020421357 171187179 /nfs/dbraw/zinc/18/71/79/171187179.db2.gz RXOUKYDIDRTYPA-UHNVWZDZSA-N -1 0 266.275 -1.282 10 0 CAAERM Cc1cnc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000022175558 171370356 /nfs/dbraw/zinc/37/03/56/171370356.db2.gz ZUGNSCUJVDYDKA-LURJTMIESA-N -1 0 252.230 -1.157 10 0 CAAERM O=C([O-])C[NH2+]CCN(CC[NH2+]CC(=O)[O-])CC(=O)[O-] ZINC000022589714 171392924 /nfs/dbraw/zinc/39/29/24/171392924.db2.gz NLDXOMJOXVLFNP-UHFFFAOYSA-N -1 0 277.277 -2.279 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)c1ccc(=O)[nH]c1 ZINC000035098628 171976719 /nfs/dbraw/zinc/97/67/19/171976719.db2.gz BPSUYOFBZYVOJF-UHFFFAOYSA-N -1 0 253.214 -1.695 10 0 CAAERM COC(=O)[C@@H](CO)NC(=O)Cn1[n-]c(=O)ccc1=O ZINC000035162571 172022719 /nfs/dbraw/zinc/02/27/19/172022719.db2.gz ZZQDUBRMNPQWHD-ZCFIWIBFSA-N -1 0 271.229 -2.401 10 0 CAAERM NS(=O)(=O)c1ccc(CNc2n[nH]c(=O)[n-]c2=O)cc1 ZINC000035179844 172032352 /nfs/dbraw/zinc/03/23/52/172032352.db2.gz SXJIBVTXDNZUOV-UHFFFAOYSA-N -1 0 297.296 -1.282 10 0 CAAERM O=C([O-])CNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O ZINC000035179477 172032510 /nfs/dbraw/zinc/03/25/10/172032510.db2.gz GCBFUCOWCQURHV-LRMGWDNHSA-N -1 0 278.264 -1.006 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N1CCC[C@@H](O)C1 ZINC000035187139 172041094 /nfs/dbraw/zinc/04/10/94/172041094.db2.gz PGEUXKJYQHTGBT-MRVPVSSYSA-N -1 0 253.258 -1.068 10 0 CAAERM CC[C@H](NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035233154 172073047 /nfs/dbraw/zinc/07/30/47/172073047.db2.gz KGNOTFANWTZXDI-RQJHMYQMSA-N -1 0 285.343 -1.044 10 0 CAAERM CC[C@H](NS(=O)(=O)[C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035233156 172073160 /nfs/dbraw/zinc/07/31/60/172073160.db2.gz KGNOTFANWTZXDI-BQBZGAKWSA-N -1 0 285.343 -1.044 10 0 CAAERM Nc1ncn(CCOC[P@@](=O)([O-])O)c(=O)n1 ZINC000035259973 172092128 /nfs/dbraw/zinc/09/21/28/172092128.db2.gz GGEDTHSIECUXIP-UHFFFAOYSA-N -1 0 250.151 -1.628 10 0 CAAERM CC(=O)NCCNC(=O)CN1CCC[C@@H]1C(=O)[O-] ZINC000035301976 172116517 /nfs/dbraw/zinc/11/65/17/172116517.db2.gz OFXOSIYHAJLCQW-SECBINFHSA-N -1 0 257.290 -1.212 10 0 CAAERM CC(=O)NCCNC(=O)CN1CCC[C@H]1C(=O)[O-] ZINC000035301980 172116720 /nfs/dbraw/zinc/11/67/20/172116720.db2.gz OFXOSIYHAJLCQW-VIFPVBQESA-N -1 0 257.290 -1.212 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000035304557 172118351 /nfs/dbraw/zinc/11/83/51/172118351.db2.gz MQKWHLMQSDRDOH-QMMMGPOBSA-N -1 0 257.290 -1.273 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000035304815 172118711 /nfs/dbraw/zinc/11/87/11/172118711.db2.gz NYZTZWNPGDBURQ-QMMMGPOBSA-N -1 0 278.330 -1.352 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035304811 172118753 /nfs/dbraw/zinc/11/87/53/172118753.db2.gz NYZTZWNPGDBURQ-MRVPVSSYSA-N -1 0 278.330 -1.352 10 0 CAAERM CN(CC(=O)[O-])CC(=O)N(C)CC(=O)NC1CC1 ZINC000035305548 172120029 /nfs/dbraw/zinc/12/00/29/172120029.db2.gz ZSJMXFYPEDWQTD-UHFFFAOYSA-N -1 0 257.290 -1.260 10 0 CAAERM CC(C)N1C[C@H](C(=O)NCC(=O)NCC(=O)[O-])CC1=O ZINC000035383697 172166493 /nfs/dbraw/zinc/16/64/93/172166493.db2.gz JXVARXZNRORKIN-MRVPVSSYSA-N -1 0 285.300 -1.440 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)CCN1CCSC1=O ZINC000035384085 172166518 /nfs/dbraw/zinc/16/65/18/172166518.db2.gz SPEBGGYHPHMMGJ-UHFFFAOYSA-N -1 0 289.313 -1.138 10 0 CAAERM COCCSCC(=O)NCC(=O)NCC(=O)[O-] ZINC000035383622 172166610 /nfs/dbraw/zinc/16/66/10/172166610.db2.gz UMYGPAAYSQKGKY-UHFFFAOYSA-N -1 0 264.303 -1.317 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)Cc1ccccn1 ZINC000035384163 172166635 /nfs/dbraw/zinc/16/66/35/172166635.db2.gz WKDQPAPNWNHXGW-UHFFFAOYSA-N -1 0 251.242 -1.059 10 0 CAAERM Cn1nccc1/C=C/C(=O)NCC(=O)NCC(=O)[O-] ZINC000035383590 172166673 /nfs/dbraw/zinc/16/66/73/172166673.db2.gz ADSZEMOCIONKRA-NSCUHMNNSA-N -1 0 266.257 -1.250 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)c1ccc(=O)oc1 ZINC000035384333 172166693 /nfs/dbraw/zinc/16/66/93/172166693.db2.gz MGAXITLWAOOFHQ-UHFFFAOYSA-N -1 0 254.198 -1.430 10 0 CAAERM CN1C[C@@H](C(=O)NCC(=O)NCC(=O)[O-])CC1=O ZINC000035383620 172166720 /nfs/dbraw/zinc/16/67/20/172166720.db2.gz NRBKWKDQRHJCKO-LURJTMIESA-N -1 0 257.246 -2.218 10 0 CAAERM CN1C[C@H](C(=O)NCC(=O)NCC(=O)[O-])CC1=O ZINC000035383617 172166772 /nfs/dbraw/zinc/16/67/72/172166772.db2.gz NRBKWKDQRHJCKO-ZCFIWIBFSA-N -1 0 257.246 -2.218 10 0 CAAERM C[C@@H](C(=O)NCC(=O)NCC(=O)[O-])n1cccn1 ZINC000035384191 172166801 /nfs/dbraw/zinc/16/68/01/172166801.db2.gz OQOQYZQGKLJWFQ-ZETCQYMHSA-N -1 0 254.246 -1.239 10 0 CAAERM O=C([O-])CNC(=O)CNS(=O)(=O)c1cc[nH]c1 ZINC000035384566 172167174 /nfs/dbraw/zinc/16/71/74/172167174.db2.gz BQPVFKJREKZMFW-UHFFFAOYSA-N -1 0 261.259 -1.506 10 0 CAAERM NS(=O)(=O)c1ccc(NCC(=O)NCC(=O)[O-])cc1 ZINC000035384681 172167304 /nfs/dbraw/zinc/16/73/04/172167304.db2.gz SRVCPAXAQNGCDM-UHFFFAOYSA-N -1 0 287.297 -1.053 10 0 CAAERM Cn1ccc(S(=O)(=O)NCC(=O)NCC(=O)[O-])c1 ZINC000035384564 172167459 /nfs/dbraw/zinc/16/74/59/172167459.db2.gz JRMQHIPMHXKLOF-UHFFFAOYSA-N -1 0 275.286 -1.496 10 0 CAAERM NC(=O)c1ccnc(NCC(=O)NCC(=O)[O-])c1 ZINC000035384586 172167475 /nfs/dbraw/zinc/16/74/75/172167475.db2.gz NRFRPLJIAFDBBS-UHFFFAOYSA-N -1 0 252.230 -1.207 10 0 CAAERM CN(C(=O)CNCC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000035385282 172168249 /nfs/dbraw/zinc/16/82/49/172168249.db2.gz IHPDNGATMIFQGM-ZETCQYMHSA-N -1 0 264.303 -1.694 10 0 CAAERM C[C@@H](NCC(=O)N(C)CC(=O)NC1CC1)C(=O)[O-] ZINC000035387159 172168604 /nfs/dbraw/zinc/16/86/04/172168604.db2.gz MZJSIHMYIAQHMJ-SSDOTTSWSA-N -1 0 257.290 -1.214 10 0 CAAERM C[C@H](NCC(=O)N[C@@]1(C)CCS(=O)(=O)C1)C(=O)[O-] ZINC000035387132 172168663 /nfs/dbraw/zinc/16/86/63/172168663.db2.gz PQZGCUMZYQFFBH-XVKPBYJWSA-N -1 0 278.330 -1.258 10 0 CAAERM C[C@H](NCC(=O)N[C@]1(C)CCS(=O)(=O)C1)C(=O)[O-] ZINC000035387128 172168774 /nfs/dbraw/zinc/16/87/74/172168774.db2.gz PQZGCUMZYQFFBH-OIBJUYFYSA-N -1 0 278.330 -1.258 10 0 CAAERM C[C@@H](NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388091 172170642 /nfs/dbraw/zinc/17/06/42/172170642.db2.gz HKQQGKKHTALCLW-HTQZYQBOSA-N -1 0 278.330 -1.305 10 0 CAAERM C[C@H](NCC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000035388336 172170923 /nfs/dbraw/zinc/17/09/23/172170923.db2.gz AQHFBMYXPDUCTQ-NKWVEPMBSA-N -1 0 264.303 -1.648 10 0 CAAERM O=C([O-])CCn1cc(S(=O)(=O)NCCO)cn1 ZINC000035659071 172335671 /nfs/dbraw/zinc/33/56/71/172335671.db2.gz ZGPRRIATFIHSGI-UHFFFAOYSA-N -1 0 263.275 -1.372 10 0 CAAERM C[C@@H](NC(N)=O)C(=O)N1CCN(CC(=O)[O-])CC1 ZINC000035679942 172350534 /nfs/dbraw/zinc/35/05/34/172350534.db2.gz BMCDALKCTNWIQS-SSDOTTSWSA-N -1 0 258.278 -1.728 10 0 CAAERM O=C([O-])CN1CCN(C(=O)[C@@H]2COCCO2)CC1 ZINC000035680116 172351940 /nfs/dbraw/zinc/35/19/40/172351940.db2.gz GLVHGJLKSCSNFU-VIFPVBQESA-N -1 0 258.274 -1.369 10 0 CAAERM O=C([O-])CCNS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000037420415 173197463 /nfs/dbraw/zinc/19/74/63/173197463.db2.gz BGRFNNCJJVPENP-UHFFFAOYSA-N -1 0 263.231 -2.184 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)CN(C)c1ncccn1)C(=O)[O-] ZINC000037431940 173202323 /nfs/dbraw/zinc/20/23/23/173202323.db2.gz SSSTYCZYUIFKAK-IONNQARKSA-N -1 0 268.273 -1.137 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000037432128 173202345 /nfs/dbraw/zinc/20/23/45/173202345.db2.gz XQGRXRRZUYLRRC-RRKCRQDMSA-N -1 0 265.287 -1.629 10 0 CAAERM CCCS(=O)(=O)N[C@H](C)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000037432389 173202700 /nfs/dbraw/zinc/20/27/00/173202700.db2.gz BZPMRIDGGCHBKW-BWZBUEFSSA-N -1 0 296.345 -1.346 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)C=C1CC(=O)NC(=O)N1)C(=O)[O-] ZINC000037432437 173202724 /nfs/dbraw/zinc/20/27/24/173202724.db2.gz LTIHTNHWUSLWKS-SPGJFGJESA-N -1 0 271.229 -2.444 10 0 CAAERM CC(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])C(C)C ZINC000037450105 173216653 /nfs/dbraw/zinc/21/66/53/173216653.db2.gz LSVUOVKRAWJOFH-APPZFPTMSA-N -1 0 273.289 -1.408 10 0 CAAERM COCCSCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000037450167 173216785 /nfs/dbraw/zinc/21/67/85/173216785.db2.gz DTNOMPZBYNYFMS-LURJTMIESA-N -1 0 264.303 -1.189 10 0 CAAERM CCN1C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1=O ZINC000037450206 173216815 /nfs/dbraw/zinc/21/68/15/173216815.db2.gz BEHMRPRLUSQRBT-BQBZGAKWSA-N -1 0 271.273 -1.700 10 0 CAAERM CN1N=C(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])CCC1=O ZINC000037449520 173216991 /nfs/dbraw/zinc/21/69/91/173216991.db2.gz RMWVUWZXXPVZIJ-POYBYMJQSA-N -1 0 269.257 -1.359 10 0 CAAERM CCN1C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1=O ZINC000037450205 173217028 /nfs/dbraw/zinc/21/70/28/173217028.db2.gz BEHMRPRLUSQRBT-RQJHMYQMSA-N -1 0 271.273 -1.700 10 0 CAAERM O=C([O-])[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)C1CC1 ZINC000037451596 173217470 /nfs/dbraw/zinc/21/74/70/173217470.db2.gz REWCXRNDICZDIY-DTWKUNHWSA-N -1 0 270.285 -1.051 10 0 CAAERM O=C([O-])CN(C1CC1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000037592534 173541037 /nfs/dbraw/zinc/54/10/37/173541037.db2.gz OKCBYEMGOABTGR-UHFFFAOYSA-N -1 0 289.269 -1.699 10 0 CAAERM NC(=O)[C@H]1CCCN1S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037731806 173652900 /nfs/dbraw/zinc/65/29/00/173652900.db2.gz ITEUDQZXXISEDL-ZCFIWIBFSA-N -1 0 288.285 -1.254 10 0 CAAERM O=C([O-])CNC(=O)CNS(=O)(=O)c1cn[nH]c1 ZINC000037744857 173667580 /nfs/dbraw/zinc/66/75/80/173667580.db2.gz WWBVKBDJSTXUQX-UHFFFAOYSA-N -1 0 262.247 -2.111 10 0 CAAERM NC(=O)C[C@@H](NC(=O)c1ncccc1O)C(=O)[O-] ZINC000037760192 173687146 /nfs/dbraw/zinc/68/71/46/173687146.db2.gz DVSXTMILSHTYFR-RXMQYKEDSA-N -1 0 253.214 -1.154 10 0 CAAERM O=C([O-])[C@@H]1CCCN(S(=O)(=O)N(CCO)CCO)C1 ZINC000037838798 173795828 /nfs/dbraw/zinc/79/58/28/173795828.db2.gz BLSZGRFPYFNVFK-SECBINFHSA-N -1 0 296.345 -1.686 10 0 CAAERM O=C([O-])[C@@H]1CCCN(S(=O)(=O)NCc2nc[nH]n2)C1 ZINC000037919530 173857756 /nfs/dbraw/zinc/85/77/56/173857756.db2.gz OBOWXXMQKRCSLP-SSDOTTSWSA-N -1 0 289.317 -1.064 10 0 CAAERM CCN(CC(=O)[O-])C(=O)C=C1CC(=O)NC(=O)N1 ZINC000038016197 173989624 /nfs/dbraw/zinc/98/96/24/173989624.db2.gz BAEPGVCJWHYOAB-UHFFFAOYSA-N -1 0 255.230 -1.461 10 0 CAAERM CCN(CC(=O)[O-])S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000038016985 173990610 /nfs/dbraw/zinc/99/06/10/173990610.db2.gz FPVFPGWUHSUSQC-ZETCQYMHSA-N -1 0 285.343 -1.090 10 0 CAAERM CCN(CCC(=O)[O-])C(=O)CN1C(=O)CNC1=O ZINC000038022558 174003700 /nfs/dbraw/zinc/00/37/00/174003700.db2.gz FQKRLRGBZRHYPL-UHFFFAOYSA-N -1 0 257.246 -1.139 10 0 CAAERM CCN(CCC(=O)[O-])S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000038023602 174005666 /nfs/dbraw/zinc/00/56/66/174005666.db2.gz OGABUVJVIXBSJG-UHFFFAOYSA-N -1 0 291.285 -1.452 10 0 CAAERM C[C@@H](NC(N)=O)C(=O)Nc1cnn(CC(=O)[O-])c1 ZINC000038029974 174020928 /nfs/dbraw/zinc/02/09/28/174020928.db2.gz RRCLNCNJXBZJAD-RXMQYKEDSA-N -1 0 255.234 -1.037 10 0 CAAERM O=C([O-])Cn1cc(NC(=O)Cn2ccc(=O)[nH]c2=O)cn1 ZINC000038030128 174021890 /nfs/dbraw/zinc/02/18/90/174021890.db2.gz PAVIRAISFCIMNP-UHFFFAOYSA-N -1 0 293.239 -1.544 10 0 CAAERM COC(=O)CN(C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040519592 174309286 /nfs/dbraw/zinc/30/92/86/174309286.db2.gz IKTGZCFBLHOPGT-YFKPBYRVSA-N -1 0 261.234 -1.871 10 0 CAAERM Cn1cc(NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000040577029 174342149 /nfs/dbraw/zinc/34/21/49/174342149.db2.gz WEERAHAADVFIEG-LURJTMIESA-N -1 0 255.234 -1.130 10 0 CAAERM C[C@H]1COCCN1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040577769 174342873 /nfs/dbraw/zinc/34/28/73/174342873.db2.gz NORLPFCAFBZXKO-BQBZGAKWSA-N -1 0 259.262 -1.255 10 0 CAAERM CS(=O)(=O)NCCNC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040578714 174343196 /nfs/dbraw/zinc/34/31/96/174343196.db2.gz XLHXRAVEMXNTKB-YFKPBYRVSA-N -1 0 296.305 -2.837 10 0 CAAERM NC(=O)C[C@H](NC(=O)N1CCC[C@@H](CO)C1)C(=O)[O-] ZINC000040582585 174345168 /nfs/dbraw/zinc/34/51/68/174345168.db2.gz OGNBGYFPBHAVPQ-SFYZADRCSA-N -1 0 273.289 -1.271 10 0 CAAERM CCOC(=O)CNC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040595309 174348489 /nfs/dbraw/zinc/34/84/89/174348489.db2.gz LVTFYZJJYIPMHR-YFKPBYRVSA-N -1 0 261.234 -1.823 10 0 CAAERM C[C@H](C(=O)[O-])S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000042319215 174684183 /nfs/dbraw/zinc/68/41/83/174684183.db2.gz WDEMNIJTPUMGTQ-RNFRBKRXSA-N -1 0 285.343 -1.092 10 0 CAAERM C[C@H](O)[C@@H](NC(=O)N1CCCC[C@@H]1C(N)=O)C(=O)[O-] ZINC000042407078 174712965 /nfs/dbraw/zinc/71/29/65/174712965.db2.gz LDIYQNQQNKZKAL-XLPZGREQSA-N -1 0 273.289 -1.130 10 0 CAAERM CCN(CC(=O)NC)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000042517047 174768613 /nfs/dbraw/zinc/76/86/13/174768613.db2.gz NSOPGBFQCKPKJW-XPUUQOCRSA-N -1 0 261.278 -1.402 10 0 CAAERM C[C@H](C(=O)[O-])S(=O)(=O)NCCN1CCOCC1 ZINC000042521436 174772741 /nfs/dbraw/zinc/77/27/41/174772741.db2.gz SNPXZOHMEHOIJS-MRVPVSSYSA-N -1 0 266.319 -1.289 10 0 CAAERM C[C@@H](C(=O)[O-])S(=O)(=O)N(C)CC(=O)NC1CC1 ZINC000042522585 174773756 /nfs/dbraw/zinc/77/37/56/174773756.db2.gz RVOPUZLKJIXDKQ-LURJTMIESA-N -1 0 264.303 -1.000 10 0 CAAERM COC[C@H](O)CN(C)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000042526997 174777308 /nfs/dbraw/zinc/77/73/08/174777308.db2.gz BEZOHZUXDFFYDY-RNFRBKRXSA-N -1 0 277.277 -2.036 10 0 CAAERM COC[C@@H](O)CN(C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000042527004 174777394 /nfs/dbraw/zinc/77/73/94/174777394.db2.gz RACUYFYNIRLOKL-BQBZGAKWSA-N -1 0 250.251 -1.919 10 0 CAAERM CCOC(=O)CS(=O)(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000042534252 174782100 /nfs/dbraw/zinc/78/21/00/174782100.db2.gz PIRPTYTWCLJZRP-RXMQYKEDSA-N -1 0 282.274 -2.203 10 0 CAAERM COC(=O)CCCS(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000042534845 174782467 /nfs/dbraw/zinc/78/24/67/174782467.db2.gz JXEYGSSRKBMWFK-XPUUQOCRSA-N -1 0 283.302 -1.307 10 0 CAAERM COC(=O)CCCS(=O)(=O)N[C@@H](CCO)C(=O)[O-] ZINC000042534909 174782779 /nfs/dbraw/zinc/78/27/79/174782779.db2.gz MYGDJQFPWNATSO-ZETCQYMHSA-N -1 0 283.302 -1.305 10 0 CAAERM COC(=O)CCS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000042536100 174783326 /nfs/dbraw/zinc/78/33/26/174783326.db2.gz GVENUAIIOMFZSS-IYSWYEEDSA-N -1 0 269.275 -1.697 10 0 CAAERM COC(=O)[C@H](C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000042536892 174783968 /nfs/dbraw/zinc/78/39/68/174783968.db2.gz IVHXULSAOITSIG-NGJCXOISSA-N -1 0 269.275 -1.699 10 0 CAAERM CCOC(=O)CCS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000042538032 174784128 /nfs/dbraw/zinc/78/41/28/174784128.db2.gz CUTPTQVMYLRVBU-POYBYMJQSA-N -1 0 283.302 -1.307 10 0 CAAERM COC(=O)[C@@H](C)S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000042537095 174784368 /nfs/dbraw/zinc/78/43/68/174784368.db2.gz PVVWMGZMUNYBQV-QYNIQEEDSA-N -1 0 281.286 -1.603 10 0 CAAERM COC(=O)CCN(C)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000042552212 174790496 /nfs/dbraw/zinc/79/04/96/174790496.db2.gz HVZXFVCBNHJIKQ-ZCFIWIBFSA-N -1 0 275.261 -1.481 10 0 CAAERM COC(=O)CCN(C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000042552209 174790574 /nfs/dbraw/zinc/79/05/74/174790574.db2.gz HVZXFVCBNHJIKQ-LURJTMIESA-N -1 0 275.261 -1.481 10 0 CAAERM C[C@@H](NC(=O)NC(=O)/C=C/C(=O)[O-])C(=O)N(C)C ZINC000042574309 174801406 /nfs/dbraw/zinc/80/14/06/174801406.db2.gz IEFDNMSWYKYSPL-BMMSZFGTSA-N -1 0 257.246 -1.070 10 0 CAAERM CNC(=O)[C@@H](C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000042575704 174802045 /nfs/dbraw/zinc/80/20/45/174802045.db2.gz DHPNRUJFRPPPQU-VQVTYTSYSA-N -1 0 259.262 -1.650 10 0 CAAERM C[C@@H](O)[C@@H](NC(=O)N(C)CC(=O)NC1CC1)C(=O)[O-] ZINC000042692416 174840679 /nfs/dbraw/zinc/84/06/79/174840679.db2.gz IRDOIXFZUPXVLD-HZGVNTEJSA-N -1 0 273.289 -1.260 10 0 CAAERM C/C(C(=O)[O-])=C(\C)C(=O)N1C[C@H](O)C[C@H]1C(N)=O ZINC000071165511 176048242 /nfs/dbraw/zinc/04/82/42/176048242.db2.gz ZDYLXSTXZZVFOG-BWNLKHSUSA-N -1 0 256.258 -1.146 10 0 CAAERM CNC(=O)CNC(=O)NC(=O)/C(C)=C(/C)C(=O)[O-] ZINC000071166159 176048754 /nfs/dbraw/zinc/04/87/54/176048754.db2.gz GEWYVYOJHYAWRH-WAYWQWQTSA-N -1 0 257.246 -1.021 10 0 CAAERM C/C(C(=O)[O-])=C(\C)C(=O)NC(=O)NCCS(N)(=O)=O ZINC000071166206 176048866 /nfs/dbraw/zinc/04/88/66/176048866.db2.gz VIDKTQCPCRJXOG-WAYWQWQTSA-N -1 0 293.301 -1.478 10 0 CAAERM Cn1ccnc1CNC(=O)NC(=O)COCC(=O)[O-] ZINC000071276365 176107471 /nfs/dbraw/zinc/10/74/71/176107471.db2.gz VQXQSWQVDQPPQD-UHFFFAOYSA-N -1 0 270.245 -1.153 10 0 CAAERM CC(=O)N[C@@H]1CON([C@@]2(C(=O)[O-])CCC(=O)O2)C1=O ZINC000073138792 176454622 /nfs/dbraw/zinc/45/46/22/176454622.db2.gz ZUEKKUYIXILDAF-LDWIPMOCSA-N -1 0 272.213 -1.617 10 0 CAAERM C[C@H](C(=O)NCCc1nc(=O)o[n-]1)N1CCOCC1 ZINC000333323982 228197175 /nfs/dbraw/zinc/19/71/75/228197175.db2.gz PWYDXMPJNFPVLZ-MRVPVSSYSA-N -1 0 270.289 -1.258 10 0 CAAERM COCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000042808779 230155465 /nfs/dbraw/zinc/15/54/65/230155465.db2.gz VYFCILAYCWIDMO-BQBZGAKWSA-N -1 0 253.276 -1.518 10 0 CAAERM O=C(Cn1[n-]c(=O)ccc1=O)N[C@H]1CCc2ncnn2C1 ZINC000112728946 230168752 /nfs/dbraw/zinc/16/87/52/230168752.db2.gz HTKGPEBAUXSKCG-QMMMGPOBSA-N -1 0 290.283 -1.741 10 0 CAAERM C[C@H]1C(=O)NCCCN1C(=O)Cn1[n-]c(=O)ccc1=O ZINC000188909413 230205236 /nfs/dbraw/zinc/20/52/36/230205236.db2.gz TYTZMESPHZCUKH-QMMMGPOBSA-N -1 0 280.284 -1.726 10 0 CAAERM CC(=O)Nc1nc2c([n-]c1=O)c(=O)n(C)c(=O)n2C ZINC000039125369 277091620 /nfs/dbraw/zinc/09/16/20/277091620.db2.gz PGUBNJBASQBRMV-UHFFFAOYSA-N -1 0 265.229 -1.721 10 0 CAAERM CC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000005199463 278152368 /nfs/dbraw/zinc/15/23/68/278152368.db2.gz RKEREPXQHQOSSO-BQBZGAKWSA-N -1 0 271.316 -1.434 10 0 CAAERM CC(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O ZINC000408482417 280093790 /nfs/dbraw/zinc/09/37/90/280093790.db2.gz HNXZOLVPDDNUHB-CBAPKCEASA-N -1 0 278.330 -1.021 10 0 CAAERM Cn1cnc2c1c(=O)n(CCC(=O)[O-])c(=O)n2C ZINC000001604919 303022943 /nfs/dbraw/zinc/02/29/43/303022943.db2.gz SCWZFIOJEFQBMD-UHFFFAOYSA-N -1 0 252.230 -1.092 10 0 CAAERM NC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000004533736 303247363 /nfs/dbraw/zinc/24/73/63/303247363.db2.gz GSMPSRPMQQDRIB-RFZPGFLSSA-N -1 0 261.234 -2.377 10 0 endogenous,in-man CAAERM [NH3+]CC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000003869333 303367300 /nfs/dbraw/zinc/36/73/00/303367300.db2.gz OBQMLSFOUZUIOB-XYXSHXKPSA-N -1 0 286.177 -3.383 10 0 in-vitro CAAERM O=C([O-])[C@H](CO)NS(=O)(=O)[C@@H]1CCCOC1 ZINC000309324951 328848390 /nfs/dbraw/zinc/84/83/90/328848390.db2.gz GGVDSOLVGUOXPT-RQJHMYQMSA-N -1 0 253.276 -1.470 10 0 CAAERM O=C([O-])[C@@H](CO)NS(=O)(=O)[C@H]1CCCOC1 ZINC000309661763 329780223 /nfs/dbraw/zinc/78/02/23/329780223.db2.gz GGVDSOLVGUOXPT-NKWVEPMBSA-N -1 0 253.276 -1.470 10 0 CAAERM CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1OCCC(=O)[O-] ZINC000245189563 334184354 /nfs/dbraw/zinc/18/43/54/334184354.db2.gz STODONCMANRVMQ-BEKOTUFOSA-N -1 0 293.272 -2.579 10 0 CAAERM COCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000052809507 521942871 /nfs/dbraw/zinc/94/28/71/521942871.db2.gz TYOWVMVAMSTZLU-BQBZGAKWSA-N -1 0 262.262 -1.216 10 0 CAAERM COC[C@@H](C)N(C)C(=O)NCC(=O)NCC(=O)[O-] ZINC000042519859 518076278 /nfs/dbraw/zinc/07/62/78/518076278.db2.gz FCRIOGSLKNKUND-SSDOTTSWSA-N -1 0 261.278 -1.137 10 0 CAAERM CC(C)[C@@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)[O-] ZINC000061809257 519797367 /nfs/dbraw/zinc/79/73/67/519797367.db2.gz KNQGVUYVTSVPLB-MRVPVSSYSA-N -1 0 274.277 -1.922 10 0 CAAERM O=C([O-])[C@@H](NC(=O)Cn1cnnn1)[C@H]1CCCOC1 ZINC000262833987 534513122 /nfs/dbraw/zinc/51/31/22/534513122.db2.gz RHKKPUZCJXTPQA-CBAPKCEASA-N -1 0 269.261 -1.331 10 0 CAAERM O=C([O-])[C@@H](NC(=O)Cn1cnnn1)[C@@H]1CCCOC1 ZINC000262833983 534514162 /nfs/dbraw/zinc/51/41/62/534514162.db2.gz RHKKPUZCJXTPQA-APPZFPTMSA-N -1 0 269.261 -1.331 10 0 CAAERM CCC[C@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)[O-] ZINC000061809326 521129344 /nfs/dbraw/zinc/12/93/44/521129344.db2.gz AWAQUYKBMSCTTR-LURJTMIESA-N -1 0 274.277 -1.778 10 0 CAAERM CCNC(=O)CN(C)C(=O)N[C@H](CCO)C(=O)[O-] ZINC000049724462 521736167 /nfs/dbraw/zinc/73/61/67/521736167.db2.gz JHBHTDCAMREJKC-SSDOTTSWSA-N -1 0 261.278 -1.401 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000049228848 521743289 /nfs/dbraw/zinc/74/32/89/521743289.db2.gz JJXMPRHGUNIDTC-PRJMDXOYSA-N -1 0 273.289 -1.260 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)NC(=O)/C=C/C(=O)[O-] ZINC000049226257 521743351 /nfs/dbraw/zinc/74/33/51/521743351.db2.gz YEECSXSWZLWYPB-BMMSZFGTSA-N -1 0 257.246 -1.022 10 0 CAAERM CCNC(=O)[C@@H](C)NC(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000049228200 521743460 /nfs/dbraw/zinc/74/34/60/521743460.db2.gz JRWZDHFRMVEYIL-QYNIQEEDSA-N -1 0 261.278 -1.356 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000049228324 521745162 /nfs/dbraw/zinc/74/51/62/521745162.db2.gz ZGFARZWBEIEFMD-WDSKDSINSA-N -1 0 274.277 -1.861 10 0 CAAERM CCNC(=O)[C@H](C)NC(=O)N[C@@H](CCO)C(=O)[O-] ZINC000049228878 521745214 /nfs/dbraw/zinc/74/52/14/521745214.db2.gz LLYRRFHUMRAQPY-BQBZGAKWSA-N -1 0 261.278 -1.354 10 0 CAAERM COCC[C@@H](NS(=O)(=O)[C@H](C)C(=O)OC)C(=O)[O-] ZINC000052785717 521858123 /nfs/dbraw/zinc/85/81/23/521858123.db2.gz JCUQEKRAJJFFMX-RNFRBKRXSA-N -1 0 283.302 -1.043 10 0 CAAERM COCC[C@H](NC(=O)NCCNC(C)=O)C(=O)[O-] ZINC000052787251 521961034 /nfs/dbraw/zinc/96/10/34/521961034.db2.gz ZZJGSUOYWMXLEA-QMMMGPOBSA-N -1 0 261.278 -1.089 10 0 CAAERM COCC[C@H](NS(=O)(=O)[C@@H](C)C(=O)OC)C(=O)[O-] ZINC000052785714 521975679 /nfs/dbraw/zinc/97/56/79/521975679.db2.gz JCUQEKRAJJFFMX-BQBZGAKWSA-N -1 0 283.302 -1.043 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)NCC(=O)NCC(=O)[O-] ZINC000049364414 523536498 /nfs/dbraw/zinc/53/64/98/523536498.db2.gz ZGFDBYPAXWDIJQ-RXMQYKEDSA-N -1 0 261.234 -1.952 10 0 CAAERM COC(=O)[C@@H](C)NC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000049364142 523537725 /nfs/dbraw/zinc/53/77/25/523537725.db2.gz QXESMIVOLVARFL-UHNVWZDZSA-N -1 0 261.234 -1.824 10 0 CAAERM COCCN(CC(=O)[O-])CC(=O)N1CCOC1=O ZINC000049607402 523665338 /nfs/dbraw/zinc/66/53/38/523665338.db2.gz JXKSRBXVRIHPAC-UHFFFAOYSA-N -1 0 260.246 -1.002 10 0 CAAERM COCCN(CC(=O)[O-])S(=O)(=O)[C@@H](C)C(=O)OC ZINC000049606903 523667134 /nfs/dbraw/zinc/66/71/34/523667134.db2.gz ATXRUKRZIDDHDO-ZETCQYMHSA-N -1 0 283.302 -1.089 10 0 CAAERM COC(=O)[C@H](C)NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000049364017 523881751 /nfs/dbraw/zinc/88/17/51/523881751.db2.gz XSQMKQNJRFJUTD-RRKCRQDMSA-N -1 0 260.246 -1.223 10 0 CAAERM COC(=O)[C@H](C)NC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000049364022 523882408 /nfs/dbraw/zinc/88/24/08/523882408.db2.gz XSQMKQNJRFJUTD-LYFYHCNISA-N -1 0 260.246 -1.223 10 0 CAAERM COCCNC(=O)CN1N=C(C(=O)[O-])CCC1=O ZINC000049278861 523893841 /nfs/dbraw/zinc/89/38/41/523893841.db2.gz HFEILVVUZRAFGP-UHFFFAOYSA-N -1 0 257.246 -1.188 10 0 CAAERM COCCNC(=O)CS(=O)(=O)[C@H](C)C(=O)[O-] ZINC000049278557 523899462 /nfs/dbraw/zinc/89/94/62/523899462.db2.gz TWDFRTCFIMNNIG-ZCFIWIBFSA-N -1 0 253.276 -1.363 10 0 CAAERM COCCNC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000049278555 523900178 /nfs/dbraw/zinc/90/01/78/523900178.db2.gz TWDFRTCFIMNNIG-LURJTMIESA-N -1 0 253.276 -1.363 10 0 CAAERM CN1CCN(C[C@H]2CC[C@H](C(=O)[O-])O2)C(=O)C1=O ZINC000061797581 523907526 /nfs/dbraw/zinc/90/75/26/523907526.db2.gz CCNCTBWZAGDFKI-HTQZYQBOSA-N -1 0 256.258 -1.081 10 0 CAAERM C[C@@H](C(=O)[O-])N(C)C(=O)N(CC(N)=O)CC(N)=O ZINC000061809345 524292702 /nfs/dbraw/zinc/29/27/02/524292702.db2.gz QTCZPIGMCBISGZ-YFKPBYRVSA-N -1 0 260.250 -2.216 10 0 CAAERM C[C@@H](CC(=O)[O-])NC(=O)N(CC(N)=O)CC(N)=O ZINC000061809386 524393194 /nfs/dbraw/zinc/39/31/94/524393194.db2.gz OYSXFAIUQRQCNA-YFKPBYRVSA-N -1 0 260.250 -2.168 10 0 CAAERM CS(=O)(=O)CC[C@@H](NC(=O)N1CC[C@@H](O)C1)C(=O)[O-] ZINC000061712934 525130110 /nfs/dbraw/zinc/13/01/10/525130110.db2.gz JJCRDVFBNKZNIE-HTQZYQBOSA-N -1 0 294.329 -1.350 10 0 CAAERM CS(=O)(=O)CCn1c(=O)[nH]nc1SCC(=O)[O-] ZINC000061592126 525135560 /nfs/dbraw/zinc/13/55/60/525135560.db2.gz QQFDPSDOKAMRHA-UHFFFAOYSA-N -1 0 281.315 -1.207 10 0 CAAERM C[C@H](O)[C@H](NC(=O)N1CCS(=O)CC1)C(=O)[O-] ZINC000049693184 525844020 /nfs/dbraw/zinc/84/40/20/525844020.db2.gz ORKOLPZXOVREDM-BQBZGAKWSA-N -1 0 264.303 -1.406 10 0 CAAERM O=C(CN1C(=O)CNC1=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000054502105 526708874 /nfs/dbraw/zinc/70/88/74/526708874.db2.gz ZDUGTKCQPMCXKA-MRVPVSSYSA-N -1 0 255.230 -1.482 10 0 CAAERM NC(=O)CN(CC(N)=O)C(=O)N[C@@H](CCO)C(=O)[O-] ZINC000061809374 526878881 /nfs/dbraw/zinc/87/88/81/526878881.db2.gz IGOLMDLTYLVSHH-YFKPBYRVSA-N -1 0 276.249 -3.196 10 0 CAAERM NC(=O)CN(CC(N)=O)Cc1ccoc1C(=O)[O-] ZINC000061807846 526880005 /nfs/dbraw/zinc/88/00/05/526880005.db2.gz YSESTMXCPVBKQS-UHFFFAOYSA-N -1 0 255.230 -1.250 10 0 CAAERM NC(=O)CN(CC(N)=O)c1ccc(C(=O)[O-])cc1N ZINC000061809686 526880091 /nfs/dbraw/zinc/88/00/91/526880091.db2.gz FSKIXHGMKOBMPO-UHFFFAOYSA-N -1 0 266.257 -1.256 10 0 CAAERM NC(=O)CN(CC(N)=O)c1ccc(N)c(C(=O)[O-])c1 ZINC000061809688 526880223 /nfs/dbraw/zinc/88/02/23/526880223.db2.gz VQKLQKGYRKOZCL-UHFFFAOYSA-N -1 0 266.257 -1.256 10 0 CAAERM NC(=O)CN(CC(N)=O)c1ncccc1C(=O)[O-] ZINC000061809165 526880257 /nfs/dbraw/zinc/88/02/57/526880257.db2.gz BAMMMZPBNDEGPO-UHFFFAOYSA-N -1 0 252.230 -1.443 10 0 CAAERM NC(=O)C[C@@H](NC(=O)N1CCS(=O)CC1)C(=O)[O-] ZINC000049693198 526901456 /nfs/dbraw/zinc/90/14/56/526901456.db2.gz VVZNGWDAQLOLQG-ZCFIWIBFSA-N -1 0 277.302 -1.911 10 0 CAAERM NC(=O)C[C@@H](NC(=O)NC[C@@H]1CCOC1)C(=O)[O-] ZINC000061147785 526901840 /nfs/dbraw/zinc/90/18/40/526901840.db2.gz LFOIUXRYCLWDFX-NKWVEPMBSA-N -1 0 259.262 -1.349 10 0 CAAERM NC(=O)C[C@H](NC(=O)NC[C@@H]1CCOC1)C(=O)[O-] ZINC000061147783 526906586 /nfs/dbraw/zinc/90/65/86/526906586.db2.gz LFOIUXRYCLWDFX-BQBZGAKWSA-N -1 0 259.262 -1.349 10 0 CAAERM NS(=O)(=O)NC[C@@H]1CCCN(C(=O)CC(=O)[O-])C1 ZINC000050917401 527298912 /nfs/dbraw/zinc/29/89/12/527298912.db2.gz UFIKZKZNHFVLDJ-ZETCQYMHSA-N -1 0 279.318 -1.507 10 0 CAAERM NS(=O)(=O)NC[C@H]1CCCN(C(=O)CC(=O)[O-])C1 ZINC000050917399 527299950 /nfs/dbraw/zinc/29/99/50/527299950.db2.gz UFIKZKZNHFVLDJ-SSDOTTSWSA-N -1 0 279.318 -1.507 10 0 CAAERM Nc1ccccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O ZINC000044960166 527529043 /nfs/dbraw/zinc/52/90/43/527529043.db2.gz ZVFVTBSWJWONEI-VGBILLHSSA-N -1 0 285.252 -1.460 10 0 CAAERM O=C([O-])CCS(=O)(=O)N[C@@H]1CCCNC1=O ZINC000050397498 527592718 /nfs/dbraw/zinc/59/27/18/527592718.db2.gz NXNVCCKQDRBRMI-ZCFIWIBFSA-N -1 0 250.276 -1.341 10 0 CAAERM O=C([O-])CNC(=O)CNC(=O)N1CCCOCC1 ZINC000061937650 527611038 /nfs/dbraw/zinc/61/10/38/527611038.db2.gz RMVCWFKIWSTTEO-UHFFFAOYSA-N -1 0 259.262 -1.381 10 0 CAAERM O=C([O-])Cn1cc(S(=O)(=O)N2CC[C@H](O)C2)cn1 ZINC000061710267 527641782 /nfs/dbraw/zinc/64/17/82/527641782.db2.gz ZZKVABLNJFBMAF-ZETCQYMHSA-N -1 0 275.286 -1.277 10 0 CAAERM O=C(C=C1CC(=O)NC(=O)N1)N[C@H](C(=O)[O-])C1CC1 ZINC000054502868 527651664 /nfs/dbraw/zinc/65/16/64/527651664.db2.gz GYAYQNDHIGDERT-VIFPVBQESA-N -1 0 267.241 -1.415 10 0 CAAERM CCC[C@H](O)CNC(=O)Cn1[n-]c(=O)ccc1=O ZINC000164423527 528251389 /nfs/dbraw/zinc/25/13/89/528251389.db2.gz MBPGHOAHCVZEQL-QMMMGPOBSA-N -1 0 255.274 -1.186 10 0 CAAERM CC[C@](C)(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)[O-] ZINC000094219536 529366994 /nfs/dbraw/zinc/36/69/94/529366994.db2.gz SUVKFDPDEUQKRH-LBPRGKRZSA-N -1 0 283.284 -1.084 10 0 CAAERM COCCCS(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000070847256 545499473 /nfs/dbraw/zinc/49/94/73/545499473.db2.gz BMXKWTUXUBASRF-BQBZGAKWSA-N -1 0 255.292 -1.224 10 0 CAAERM CC(=O)N[C@H](Cn1cc(S(C)(=O)=O)cn1)C(=O)[O-] ZINC000725250714 545500967 /nfs/dbraw/zinc/50/09/67/545500967.db2.gz LEXZXINWGSSSHT-MRVPVSSYSA-N -1 0 275.286 -1.124 10 0 CAAERM COC[C@H](C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000309647731 545512069 /nfs/dbraw/zinc/51/20/69/545512069.db2.gz WOMWPBIYTAGZJB-LYFYHCNISA-N -1 0 255.292 -1.225 10 0 CAAERM C[C@H](O)[C@H](NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)[O-] ZINC000252431337 545549052 /nfs/dbraw/zinc/54/90/52/545549052.db2.gz HTHUXGPJBAHAII-HXFLIBJXSA-N -1 0 296.345 -1.236 10 0 CAAERM C[C@H](CNC(=O)N1CCC[C@](O)(C(N)=O)C1)C(=O)[O-] ZINC000381753003 545559094 /nfs/dbraw/zinc/55/90/94/545559094.db2.gz RXRQGBUVJCBDGT-RDDDGLTNSA-N -1 0 273.289 -1.271 10 0 CAAERM O=S(=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000004095942 560193739 /nfs/dbraw/zinc/19/37/39/560193739.db2.gz OKUVUONOJCDUJY-VFUOTHLCSA-N -1 0 260.220 -3.394 10 0 in-vitro CAAERM [NH3+][C@@H]1[C@@H](O)[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@H]1O ZINC000004102410 560196963 /nfs/dbraw/zinc/19/69/63/560196963.db2.gz FNLHPZUNSZDBLN-AIECOIEWSA-N -1 0 259.151 -3.138 10 0 in-vitro CAAERM [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000013545026 571703526 /nfs/dbraw/zinc/70/35/26/571703526.db2.gz HSPSXROIMXIJQW-BQBZGAKWSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000033995176 571748562 /nfs/dbraw/zinc/74/85/62/571748562.db2.gz MDCTVRUPVLZSPG-NKWVEPMBSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000033995505 571749025 /nfs/dbraw/zinc/74/90/25/571749025.db2.gz HKTRDWYCAUTRRL-SFYZADRCSA-N -1 0 284.272 -1.286 10 0 endogenous,in-man CAAERM NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034286750 571750768 /nfs/dbraw/zinc/75/07/68/571750768.db2.gz FYRVDDJMNISIKJ-ZJUUUORDSA-N -1 0 295.295 -1.293 10 0 endogenous,in-man CAAERM NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034286752 571750796 /nfs/dbraw/zinc/75/07/96/571750796.db2.gz FYRVDDJMNISIKJ-VHSXEESVSA-N -1 0 295.295 -1.293 10 0 endogenous,in-man CAAERM [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000034349843 571751698 /nfs/dbraw/zinc/75/16/98/571751698.db2.gz HSPSXROIMXIJQW-NKWVEPMBSA-N -1 0 270.245 -1.676 10 0 endogenous,in-man CAAERM O=C([O-])[C@H]1CCCN1C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000017724920 567088504 /nfs/dbraw/zinc/08/85/04/567088504.db2.gz YQBZHRCTIWZMLW-SYHAXYEDSA-N -1 0 293.272 -3.502 10 0 CAAERM Nc1c[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004096090 571684915 /nfs/dbraw/zinc/68/49/15/571684915.db2.gz PDACUKOKVHBVHJ-XVFCMESISA-N -1 0 295.188 -1.806 10 0 endogenous,in-man CAAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000032839131 571744861 /nfs/dbraw/zinc/74/48/61/571744861.db2.gz NRSOKLBABRGMGJ-DSYKOEDSSA-N -1 0 260.246 -1.775 10 0 endogenous,in-vitro CAAERM CSCC[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-] ZINC000040471336 571763176 /nfs/dbraw/zinc/76/31/76/571763176.db2.gz IQTUDDBANZYMAR-NTSWFWBYSA-N -1 0 263.319 -1.488 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000050026772 571764577 /nfs/dbraw/zinc/76/45/77/571764577.db2.gz MGHKSHCBDXNTHX-NTSWFWBYSA-N -1 0 275.261 -1.987 10 0 endogenous,in-man CAAERM NC(=O)CC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000004544977 574412326 /nfs/dbraw/zinc/41/23/26/574412326.db2.gz JBFYFLXEJFQWMU-PHDIDXHHSA-N -1 0 275.261 -1.987 10 0 endogenous,in-vitro CAAERM [NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000036458231 574414326 /nfs/dbraw/zinc/41/43/26/574414326.db2.gz PXVCMZCJAUJLJP-SFYZADRCSA-N -1 0 284.272 -1.286 10 0 endogenous,in-vitro CAAERM [NH3+][C@@H](CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-] ZINC000037246792 574414386 /nfs/dbraw/zinc/41/43/86/574414386.db2.gz PXVCMZCJAUJLJP-JGVFFNPUSA-N -1 0 284.272 -1.286 10 0 endogenous,in-vitro CAAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040165324 574414584 /nfs/dbraw/zinc/41/45/84/574414584.db2.gz NRSOKLBABRGMGJ-QYNIQEEDSA-N -1 0 260.246 -1.775 10 0 endogenous,in-man CAAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040165323 574414586 /nfs/dbraw/zinc/41/45/86/574414586.db2.gz NRSOKLBABRGMGJ-XVMARJQXSA-N -1 0 260.246 -1.775 10 0 endogenous,in-man CAAERM CC(C)N(C)S(=O)(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000250523833 656396274 /nfs/dbraw/zinc/39/62/74/656396274.db2.gz UKRYLQKIWGVIQZ-BQBZGAKWSA-N -1 0 254.308 -1.005 10 0 CAAERM C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000230117284 656603180 /nfs/dbraw/zinc/60/31/80/656603180.db2.gz DOTRRVSDFPIURX-BIIVOSGPSA-N -1 0 256.258 -1.035 10 0 CAAERM O=C([O-])[C@@]1(CNC(=O)Cn2cnnn2)CCCOC1 ZINC000710424542 656793472 /nfs/dbraw/zinc/79/34/72/656793472.db2.gz CCQJTDMMOJSGEQ-SNVBAGLBSA-N -1 0 269.261 -1.329 10 0 CAAERM CC(C)N(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000250523839 656936094 /nfs/dbraw/zinc/93/60/94/656936094.db2.gz UKRYLQKIWGVIQZ-NKWVEPMBSA-N -1 0 254.308 -1.005 10 0 CAAERM C[N+](C)(C)CCOC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000002562617 717095735 /nfs/dbraw/zinc/09/57/35/717095735.db2.gz SLOOLMPDYVGWKR-NSHDSACASA-O -1 0 278.281 -1.084 10 0 CAAERM COC[C@@]1(C(=O)[O-])CN(CCS(C)(=O)=O)CCO1 ZINC000711505313 955037856 /nfs/dbraw/zinc/03/78/56/955037856.db2.gz FVQDTBGHTYWFTA-SNVBAGLBSA-N -1 0 281.330 -1.167 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC1CCS(=O)(=O)CC1 ZINC000713217694 955078473 /nfs/dbraw/zinc/07/84/73/955078473.db2.gz PVGUHRURFJVUGN-SSDOTTSWSA-N -1 0 265.287 -1.221 10 0 CAAERM CO[C@H](C(=O)[O-])C(=O)NCCCCS(N)(=O)=O ZINC000713217289 955078576 /nfs/dbraw/zinc/07/85/76/955078576.db2.gz NZLQVWZCQGJNIZ-LURJTMIESA-N -1 0 268.291 -1.729 10 0 CAAERM CNS(=O)(=O)CCNC(=O)[C@@H](OC)C(=O)[O-] ZINC000713217674 955078609 /nfs/dbraw/zinc/07/86/09/955078609.db2.gz PLPFKRUHKURTFM-RXMQYKEDSA-N -1 0 254.264 -2.249 10 0 CAAERM CCNS(=O)(=O)CCNC(=O)[C@@H](OC)C(=O)[O-] ZINC000713216830 955078707 /nfs/dbraw/zinc/07/87/07/955078707.db2.gz MEEPAVJNDBKGSL-ZCFIWIBFSA-N -1 0 268.291 -1.859 10 0 CAAERM C[C@@H](C(=O)[O-])C(=O)NC1CCN(S(N)(=O)=O)CC1 ZINC000705056085 969007753 /nfs/dbraw/zinc/00/77/53/969007753.db2.gz HVDPFHZXFPFHMQ-ZCFIWIBFSA-N -1 0 279.318 -1.509 10 0 CAAERM CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000713213968 969067072 /nfs/dbraw/zinc/06/70/72/969067072.db2.gz BFXVYAHHFKKUHC-NKWVEPMBSA-N -1 0 265.287 -1.363 10 0 CAAERM