smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)NCc1ccccc1 ZINC000003905690 210089577 /nfs/dbraw/zinc/08/95/77/210089577.db2.gz SPPBQZVRWARTIS-FZKCQIBNSA-N 0 0 339.395 1.293 1 0 EDAFRN O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@@]2(O)CO[C@H]3OCC[C@@H]1[C@H]32 ZINC000034532746 290965865 /nfs/dbraw/zinc/96/58/65/290965865.db2.gz KPWKPPYUQLHPDZ-YKODBGQOSA-N 0 0 332.352 1.461 1 0 biogenic,in-vitro EDAFRN CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2[C@@H](O)CCCN21 ZINC000026569457 202145520 /nfs/dbraw/zinc/14/55/20/202145520.db2.gz BGGMJBAZWROVFT-VYDXJSESSA-N 0 0 341.411 1.514 1 0 EDAFRN CC(=O)Nc1ccc(S(=O)(=O)N2[C@H]3COC(C)(C)OC[C@H]32)cc1 ZINC000026820084 202149415 /nfs/dbraw/zinc/14/94/15/202149415.db2.gz IYSIMYDDLYOVGU-VMZNBEPHSA-N 0 0 340.401 1.169 1 0 EDAFRN CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 ZINC000027324568 202153920 /nfs/dbraw/zinc/15/39/20/202153920.db2.gz PCEYQSLTMJRBSO-AAEUAGOBSA-N 0 0 349.362 1.648 1 0 EDAFRN Cc1c(F)c(N2CC[C@H]([NH3+])C2)nc2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000027561941 202157341 /nfs/dbraw/zinc/15/73/41/202157341.db2.gz BBYVNRLCDGQARF-VIFPVBQESA-N 0 0 346.362 1.415 1 0 EDAFRN CC(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000028136691 202165884 /nfs/dbraw/zinc/16/58/84/202165884.db2.gz LJZUKMRCWDCHNC-UHFFFAOYSA-N 0 0 337.807 1.780 1 0 EDAFRN COCCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] ZINC000028100791 202166015 /nfs/dbraw/zinc/16/60/15/202166015.db2.gz KBCDQKBTUFLHDC-UHFFFAOYSA-N 0 0 347.154 1.389 1 0 EDAFRN O=C1O[C@H](n2c(=O)c(F)cn([C@H]3CCCO3)c2=O)c2ccccc21 ZINC000028231652 202168046 /nfs/dbraw/zinc/16/80/46/202168046.db2.gz PWGDVXXZKZGWGG-OCCSQVGLSA-N 0 0 332.287 1.175 1 0 EDAFRN C[C@H](C(N)=O)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000028824879 202177570 /nfs/dbraw/zinc/17/75/70/202177570.db2.gz IUIRBKIMXSJHIR-BZNIZROVSA-N 0 0 337.379 1.609 1 0 EDAFRN C[C@@H](c1ccccc1)N1CCCn2c3c(nc21)n(C)c(=O)n(C)c3=O ZINC000028873975 202178954 /nfs/dbraw/zinc/17/89/54/202178954.db2.gz WWTSDTDWFYCWPS-LBPRGKRZSA-N 0 0 339.399 1.405 1 0 EDAFRN Cc1nnc([C@@H](C)N2CCCN(Cc3noc(C4CC4)n3)CC2)o1 ZINC000071871657 202351085 /nfs/dbraw/zinc/35/10/85/202351085.db2.gz LTKZVHXXKXKDMI-LLVKDONJSA-N 0 0 332.408 1.907 1 0 EDAFRN CC(C)OC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000043546665 202514107 /nfs/dbraw/zinc/51/41/07/202514107.db2.gz CCSGGTFSSREGNN-ZJOBFFGXSA-N 0 0 333.409 1.982 1 0 EDAFRN O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1 ZINC000003794298 201580879 /nfs/dbraw/zinc/58/08/79/201580879.db2.gz VJODTSFDHLSWMW-LJISPDSOSA-N 0 0 336.413 1.122 1 0 EDAFRN CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC1CCC1 ZINC000071319116 203092371 /nfs/dbraw/zinc/09/23/71/203092371.db2.gz LJUVPKUEZKDCSG-FUHWJXTLSA-N 0 0 342.480 1.349 1 0 EDAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@@H]2c1cc(OC)cc(OC)c1 ZINC000071340921 203093625 /nfs/dbraw/zinc/09/36/25/203093625.db2.gz UKZBQKXUINJKEN-CRAIPNDOSA-N 0 0 348.351 1.808 1 0 EDAFRN C[C@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1cc[nH]n1 ZINC000072124572 203164736 /nfs/dbraw/zinc/16/47/36/203164736.db2.gz RIXVEKJKCQNAHN-HNNXBMFYSA-N 0 0 337.401 1.176 1 0 EDAFRN NNC(=S)Nc1ccc(C2N=NC(=S)O2)cc1Br ZINC000072173209 203182260 /nfs/dbraw/zinc/18/22/60/203182260.db2.gz TYWOHOVQCQCCTP-UHFFFAOYSA-N 0 0 346.235 1.948 1 0 EDAFRN CC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(N(C)C)cc1 ZINC000019535082 212039807 /nfs/dbraw/zinc/03/98/07/212039807.db2.gz ZWIFWWZXULZSPI-FCGDIQPGSA-N 0 0 331.412 1.970 1 0 EDAFRN COC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(OC)c(OC)c3c21 ZINC000101634534 204016779 /nfs/dbraw/zinc/01/67/79/204016779.db2.gz CMUWVXAFOAEMLK-LURJTMIESA-N 0 0 334.280 1.359 1 0 EDAFRN Cc1cccc(-c2nnn3c2CO[C@@H](CNS(=O)(=O)C2CC2)C3)c1 ZINC000096069438 257697859 /nfs/dbraw/zinc/69/78/59/257697859.db2.gz ZCFDHPUDBNGHIL-ZDUSSCGKSA-N 0 0 348.428 1.234 1 0 EDAFRN NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1 ZINC000013126428 201886207 /nfs/dbraw/zinc/88/62/07/201886207.db2.gz XBETXYZFPWOTQK-UHFFFAOYSA-N 0 0 330.369 1.869 1 0 EDAFRN CC(=O)Nc1ccn(COCCOC(=O)Oc2ccccc2)c(=O)n1 ZINC000026022771 202138102 /nfs/dbraw/zinc/13/81/02/202138102.db2.gz CRBQHFLSWIREIG-UHFFFAOYSA-N 0 0 347.327 1.391 1 0 EDAFRN COCCn1c(=O)c(C)nc2cnc(Nc3cccc(OC)c3)nc21 ZINC000004238976 201594731 /nfs/dbraw/zinc/59/47/31/201594731.db2.gz OSSFIZQHIXDDLH-UHFFFAOYSA-N 0 0 341.371 1.894 1 0 EDAFRN Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@@](C)(O)Cn1ccnc1)CC2 ZINC000072107166 203163007 /nfs/dbraw/zinc/16/30/07/203163007.db2.gz XPGWSOZHNBXSAS-SGTLLEGYSA-N 0 0 330.384 1.519 1 0 EDAFRN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCCN3C1CCCCC1 ZINC000095580022 203763226 /nfs/dbraw/zinc/76/32/26/203763226.db2.gz QOINXGOUPLMRDH-UHFFFAOYSA-N 0 0 331.420 1.367 1 0 EDAFRN COc1ccc(OC)c(N(C)c2cnc3nc(N)nc(N)c3c2)c1 ZINC000096269963 203887081 /nfs/dbraw/zinc/88/70/81/203887081.db2.gz VHKILYSDDJYXFA-UHFFFAOYSA-N 0 0 326.360 1.974 1 0 EDAFRN Cc1noc(-c2ccc(N3C[C@@H](Cn4cncn4)OC3=O)cc2)n1 ZINC000096928838 203902080 /nfs/dbraw/zinc/90/20/80/203902080.db2.gz FXOPDQCLUUGADP-CYBMUJFWSA-N 0 0 326.316 1.662 1 0 EDAFRN NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(F)cc3)nn2)cc1 ZINC000096908718 218897852 /nfs/dbraw/zinc/89/78/52/218897852.db2.gz KYHFEXDYGOYACU-UHFFFAOYSA-N 0 0 332.360 1.780 1 0 EDAFRN C[C@@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O ZINC000036382377 132391919 /nfs/dbraw/zinc/39/19/19/132391919.db2.gz PMJKHOMYUMSUOV-ZDUSSCGKSA-N 0 0 339.399 1.660 3 0 EDAFRN Nc1nc2c(nnn2Cc2ccccc2)c2nc(-c3ccco3)nn21 ZINC000026571232 202145689 /nfs/dbraw/zinc/14/56/89/202145689.db2.gz HTOCGMLOQABFRG-UHFFFAOYSA-N 0 0 332.327 1.760 1 0 EDAFRN c1ccc(Cn2nnnc2[C@H](c2ccncc2)N2CCOCC2)cc1 ZINC000026438639 202144031 /nfs/dbraw/zinc/14/40/31/202144031.db2.gz GEJSLLHIDFPQQJ-KRWDZBQOSA-N 0 0 336.399 1.538 3 0 EDAFRN COC(=O)C1=C(N2CCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC ZINC000034819624 202277831 /nfs/dbraw/zinc/27/78/31/202277831.db2.gz YZYXKPZLHQWORG-SJKOYZFVSA-N 0 0 331.393 1.934 1 0 EDAFRN COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(N(C)C)cc2)C1 ZINC000061905780 202792191 /nfs/dbraw/zinc/79/21/91/202792191.db2.gz KCTWAYKAOYJVLU-IBGZPJMESA-N 0 0 347.459 1.758 3 0 EDAFRN Cc1nc(C)n(C[C@@H]2Cn3ccnc3CN(c3ncc(C)cn3)C2)n1 ZINC000096067147 203821440 /nfs/dbraw/zinc/82/14/40/203821440.db2.gz NRBIXQKBCLNHBD-OAHLLOKOSA-N 0 0 338.419 1.526 1 0 EDAFRN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069488198 574416275 /nfs/dbraw/zinc/41/62/75/574416275.db2.gz ABGMEWNLMQJICW-ZDUSSCGKSA-N 0 0 341.371 1.405 1 0 endogenous,in-vitro EDAFRN O=c1nc2oc(-c3ccccc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000027555075 202156310 /nfs/dbraw/zinc/15/63/10/202156310.db2.gz JFLIBUPKLFWCEC-NWANDNLSSA-N 0 0 328.324 1.297 1 0 EDAFRN C[C@@H]1C(=O)N(C(=O)CO)[C@H]2CC[C@H](C(=O)OCc3ccccc3)[C@H]12 ZINC000027517945 202156796 /nfs/dbraw/zinc/15/67/96/202156796.db2.gz ZSIATSNLYVCVIM-PCBIJLKTSA-N 0 0 331.368 1.122 1 0 EDAFRN COc1cc2ccnc3c2c(c1OC)CO[C@]3(C[C@H](O)CO)OC ZINC000028524583 202171563 /nfs/dbraw/zinc/17/15/63/202171563.db2.gz IFNPRGSNEVVLRX-GTNSWQLSSA-N 0 0 335.356 1.325 1 0 EDAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC(C)([NH3+])C3)c(F)c21 ZINC000034651108 202274291 /nfs/dbraw/zinc/27/42/91/202274291.db2.gz LBTBHXWVRBEJNU-UHFFFAOYSA-N 0 0 337.326 1.535 1 0 EDAFRN O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1 ZINC000000008108 201423348 /nfs/dbraw/zinc/42/33/48/201423348.db2.gz HMELFROOXUXFER-BDXSIMOUSA-N 0 0 326.396 1.244 1 0 EDAFRN Cc1c(Nc2csc(N)c2C(N)=O)c(=O)n(-c2ccccc2)n1C ZINC000072120446 203164338 /nfs/dbraw/zinc/16/43/38/203164338.db2.gz NHRCXKVQWUHCEP-UHFFFAOYSA-N 0 0 343.412 1.971 1 0 EDAFRN O=C1NC(=S)NC1=Cc1nc(-c2ccc3c(c2)COC3=O)cs1 ZINC000101464000 204008507 /nfs/dbraw/zinc/00/85/07/204008507.db2.gz ZZBDXOOGTRPEGG-ONNFQVAWSA-N 0 0 343.389 1.826 1 0 EDAFRN COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccnc1 ZINC000101725554 204019225 /nfs/dbraw/zinc/01/92/25/204019225.db2.gz YWDLIGCZTLDFJZ-IEMQHYRPSA-N 0 0 342.355 1.133 1 0 EDAFRN O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1ccccc1 ZINC000103199514 204066450 /nfs/dbraw/zinc/06/64/50/204066450.db2.gz PCDCKGDFYJCPED-AWEZNQCLSA-N 0 0 326.377 1.821 1 0 EDAFRN Cn1c([O-])c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103020153 204058505 /nfs/dbraw/zinc/05/85/05/204058505.db2.gz FOUOSAVQDWJOGI-CQSZACIVSA-N 0 0 326.356 1.021 1 0 EDAFRN COC(=O)c1ccc(CNC(=O)COC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1 ZINC000169311742 206549962 /nfs/dbraw/zinc/54/99/62/206549962.db2.gz ADAWEUHCYBVIDX-IMJJTQAJSA-N 0 0 343.379 1.845 1 0 EDAFRN CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@H]13 ZINC000008829470 201762119 /nfs/dbraw/zinc/76/21/19/201762119.db2.gz IPVNWFZBGGPURL-PTERCYJVSA-N 0 0 348.395 1.771 3 0 EDAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000013645811 201905006 /nfs/dbraw/zinc/90/50/06/201905006.db2.gz SPIBJDVGRFDGQS-OXIQGZBJSA-N 0 0 342.403 1.510 1 0 EDAFRN CNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000015952122 201969384 /nfs/dbraw/zinc/96/93/84/201969384.db2.gz HKYGXOHTEUQMTC-UHFFFAOYSA-N 0 0 349.368 1.967 3 0 EDAFRN Cn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(Cl)ccc1N2 ZINC000026398887 202142814 /nfs/dbraw/zinc/14/28/14/202142814.db2.gz SOXXFXPFUQXRQU-UHFFFAOYSA-N 0 0 331.811 1.851 1 0 EDAFRN C[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000027424144 202155066 /nfs/dbraw/zinc/15/50/66/202155066.db2.gz XDLPWPNVUPKKSN-UHFFFAOYSA-N 0 0 331.347 1.582 1 0 EDAFRN CC1(C)Oc2ccc(-c3nn[nH]n3)cc2[C@@H](N2CCCC2=O)[C@@H]1O ZINC000027555600 202155748 /nfs/dbraw/zinc/15/57/48/202155748.db2.gz IZUYPKQHUKWZNZ-KGLIPLIRSA-N 0 0 329.360 1.062 1 0 EDAFRN CC1(C)Oc2ccc(NC(N)=S)cc2[C@H](N2CCCC2=O)[C@@H]1O ZINC000027555610 202156658 /nfs/dbraw/zinc/15/66/58/202156658.db2.gz CJJADENLVKBDGQ-KBPBESRZSA-N 0 0 335.429 1.538 1 0 EDAFRN CCNC(=O)N=c1[nH]c2cc(-c3cccnc3)cc(C(=O)OC)c2[nH]1 ZINC000033982192 202271973 /nfs/dbraw/zinc/27/19/73/202271973.db2.gz OWUDSPGWMNOZFU-UHFFFAOYSA-N 0 0 339.355 1.975 1 0 EDAFRN COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc3c(c2)CCO3)C1 ZINC000061903083 202791503 /nfs/dbraw/zinc/79/15/03/202791503.db2.gz FCJDSDXWZVNKDL-LJQANCHMSA-N 0 0 346.427 1.626 3 0 EDAFRN CC(C)NC(=O)OCc1nnn2c1[C@@H](OC(=O)NC(C)C)CC2 ZINC000005732659 201661914 /nfs/dbraw/zinc/66/19/14/201661914.db2.gz TVQBSBYQRKAQRR-NSHDSACASA-N 0 0 325.369 1.492 1 0 EDAFRN COc1ccc(C2=NNC(=O)C[C@H]2C)c2nc(C(F)(F)F)nn21 ZINC000073199086 203260176 /nfs/dbraw/zinc/26/01/76/203260176.db2.gz QBELYPNPJPBHAU-ZCFIWIBFSA-N 0 0 327.266 1.617 1 0 EDAFRN CCC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000073313636 203264102 /nfs/dbraw/zinc/26/41/02/203264102.db2.gz JTDUIYLUZOLGFI-ZDUSSCGKSA-N 0 0 328.409 1.895 1 0 EDAFRN OCc1cn2cc(-c3cccc(O)c3)nc(N3CCOCC3)c2n1 ZINC000073314164 203264134 /nfs/dbraw/zinc/26/41/34/203264134.db2.gz YIALEPQODWJRNQ-UHFFFAOYSA-N 0 0 326.356 1.431 1 0 EDAFRN CC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O ZINC000095574858 203762964 /nfs/dbraw/zinc/76/29/64/203762964.db2.gz AINZSMIJPNBGRE-DBLORFJXSA-N 0 0 330.384 1.632 1 0 EDAFRN CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] ZINC000096911116 203900000 /nfs/dbraw/zinc/90/00/00/203900000.db2.gz ZITCPUXWBHEWPV-UHFFFAOYSA-N 0 0 336.653 1.956 1 0 EDAFRN CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2-c2ccccc2)CC1 ZINC000101718324 204018981 /nfs/dbraw/zinc/01/89/81/204018981.db2.gz PGLDMVWJXPSIML-CYVLTUHYSA-N 0 0 328.368 1.817 1 0 EDAFRN O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccccc1 ZINC000103199512 204065459 /nfs/dbraw/zinc/06/54/59/204065459.db2.gz PCDCKGDFYJCPED-CQSZACIVSA-N 0 0 326.377 1.821 1 0 EDAFRN CC(C)OC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000005817418 205779078 /nfs/dbraw/zinc/77/90/78/205779078.db2.gz CCSGGTFSSREGNN-VMUDFCTBSA-N 0 0 333.409 1.982 1 0 EDAFRN CCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21 ZINC000013633210 282597615 /nfs/dbraw/zinc/59/76/15/282597615.db2.gz QCOXYZFUHMUEIC-DDNMXHNFSA-N 0 0 330.377 1.726 1 0 EDAFRN C=C1C(NC[C@H]2CCCO2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021525883 202066081 /nfs/dbraw/zinc/06/60/81/202066081.db2.gz VTTIFSFVODJPEX-CQSZACIVSA-N 0 0 336.413 1.937 1 0 EDAFRN O=C1[C@H]2[C@H]3CC[C@H](O3)[C@H]2S(=O)(=O)N1CCCCc1ccncc1 ZINC000025982800 202137700 /nfs/dbraw/zinc/13/77/00/202137700.db2.gz VJODTSFDHLSWMW-CBBWQLFWSA-N 0 0 336.413 1.122 1 0 EDAFRN O=C1NC(=O)[C@@]2(CCS(=O)(=O)c3c(Cl)cc(Cl)cc32)N1 ZINC000026492904 202143738 /nfs/dbraw/zinc/14/37/38/202143738.db2.gz YOUGXZNDRWKCPI-NSHDSACASA-N 0 0 335.168 1.206 1 0 EDAFRN C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@@H]([NH3+])C3)c(F)c21 ZINC000027524406 202156551 /nfs/dbraw/zinc/15/65/51/202156551.db2.gz ATGJKNVDRATWKW-MRVPVSSYSA-N 0 0 335.310 1.616 1 0 EDAFRN Cc1sc(C)c2c1nc1ccc(C(=O)Nc3nn[nH]n3)cn1c2=O ZINC000027617348 202158122 /nfs/dbraw/zinc/15/81/22/202158122.db2.gz WBVOKFXNMTXTRI-UHFFFAOYSA-N 0 0 341.356 1.291 1 0 EDAFRN CCCCNS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O ZINC000028225631 202166880 /nfs/dbraw/zinc/16/68/80/202166880.db2.gz XFCNITYVNMIFDK-NSHDSACASA-N 0 0 345.808 1.299 1 0 EDAFRN CCN(C[C@@H](c1ccccc1F)N1CCN(C)CC1)S(C)(=O)=O ZINC000028528719 202172447 /nfs/dbraw/zinc/17/24/47/202172447.db2.gz UDZAGQOFFGKFOJ-INIZCTEOSA-N 0 0 343.468 1.396 1 0 EDAFRN O=C1C(=Cc2cccs2)NC(=S)N1CN1CCC[C@@H](CO)C1 ZINC000033493192 202263236 /nfs/dbraw/zinc/26/32/36/202263236.db2.gz VJUNXPAQVWNAFR-NUBYWOLOSA-N 0 0 337.470 1.879 1 0 EDAFRN CCCn1c2[nH]c(-c3cc(C)nn3C)nc2c(=O)n(CCC)c1=O ZINC000036190433 202317628 /nfs/dbraw/zinc/31/76/28/202317628.db2.gz JAQTXCMQCRGJTP-UHFFFAOYSA-N 0 0 330.392 1.415 1 0 EDAFRN CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)CCS3(=O)=O ZINC000001636354 201514362 /nfs/dbraw/zinc/51/43/62/201514362.db2.gz HKJXDPJBIHGKNI-UHFFFAOYSA-N 0 0 335.381 1.528 1 0 EDAFRN COC(=O)[C@H](c1cc(F)ccc1F)N(C)C(=O)c1ccc[nH]c1=O ZINC000069618696 203027717 /nfs/dbraw/zinc/02/77/17/203027717.db2.gz GDOMVOASPXNQMA-ZDUSSCGKSA-N 0 0 336.294 1.639 1 0 EDAFRN CCn1cc(C2N=NC(=S)N2NC(C)=O)c(=O)c2ccc(C)nc21 ZINC000072182875 203182616 /nfs/dbraw/zinc/18/26/16/203182616.db2.gz SZDNZBYTAIYWQL-UHFFFAOYSA-N 0 0 344.400 1.362 1 0 EDAFRN CN(C)c1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000073312067 203262759 /nfs/dbraw/zinc/26/27/59/203262759.db2.gz PEAUGDFUKONOLK-UHFFFAOYSA-N 0 0 344.400 1.043 1 0 EDAFRN CO[C@H]1NC(=O)N(S(=O)(=O)c2c(C)cc(C)cc2C)[C@@H]1OC ZINC000073310634 203263290 /nfs/dbraw/zinc/26/32/90/203263290.db2.gz JNDUQBWFSXESIA-CHWSQXEVSA-N 0 0 328.390 1.271 1 0 EDAFRN Cn1c(COc2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000084689677 203536294 /nfs/dbraw/zinc/53/62/94/203536294.db2.gz PNBDKQGFYNGWPY-UHFFFAOYSA-N 0 0 334.763 1.203 1 0 EDAFRN COC(=O)c1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C(F)(F)F)[n+]2[O-] ZINC000096911073 203900088 /nfs/dbraw/zinc/90/00/88/203900088.db2.gz WLKQIYBUCGYWMZ-UHFFFAOYSA-N 0 0 330.218 1.115 1 0 EDAFRN O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2cccnc2)C(=O)C1 ZINC000098083606 203984445 /nfs/dbraw/zinc/98/44/45/203984445.db2.gz UMFYCKAZUIFMAN-UHFFFAOYSA-N 0 0 348.362 1.574 1 0 EDAFRN Cc1nc2[nH]cnn2c(=O)c1CCOC(=O)c1c(F)cccc1F ZINC000101815283 204024173 /nfs/dbraw/zinc/02/41/73/204024173.db2.gz MKPDCHGZICKQCA-UHFFFAOYSA-N 0 0 334.282 1.816 1 0 EDAFRN CC(=O)OC[C@@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@@H]1OC(C)=O ZINC000007992089 210878926 /nfs/dbraw/zinc/87/89/26/210878926.db2.gz DKMYMXJQJJGTRY-KMFMINBZSA-N 0 0 334.324 1.906 1 0 EDAFRN O=C(Cc1cccs1)NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1 ZINC000096069316 257698258 /nfs/dbraw/zinc/69/82/58/257698258.db2.gz ZKQSWAKPAGCVRZ-GFCCVEGCSA-N 0 0 344.396 1.857 1 0 EDAFRN CN(NS(=O)(=O)Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000026262019 202140389 /nfs/dbraw/zinc/14/03/89/202140389.db2.gz MTPSZUYSMZMOSN-UHFFFAOYSA-N 0 0 340.426 1.342 1 0 EDAFRN CC[C@]1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 ZINC000026655813 202147072 /nfs/dbraw/zinc/14/70/72/202147072.db2.gz KTIRBUGSEJOKOQ-HXUWFJFHSA-N 0 0 348.358 1.854 1 0 EDAFRN O=c1n2cc(-c3ccc(F)cc3)nc2ccn1[C@@H]1CO[C@@H](CO)O1 ZINC000026825601 202148706 /nfs/dbraw/zinc/14/87/06/202148706.db2.gz FDTHTNOYKAFMTF-LSDHHAIUSA-N 0 0 331.303 1.166 1 0 EDAFRN CCc1c(=O)[nH]c(=O)n([C@@H]2CC[C@@H](CO)O2)c1Cc1ccccc1 ZINC000026487272 202143955 /nfs/dbraw/zinc/14/39/55/202143955.db2.gz AQXPPFQAEINNGR-BBRMVZONSA-N 0 0 330.384 1.360 1 0 EDAFRN O=C1C[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCOCC1 ZINC000027563949 202157936 /nfs/dbraw/zinc/15/79/36/202157936.db2.gz XZEDAAVMIJLNJI-HXUWFJFHSA-N 0 0 342.439 1.742 1 0 EDAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccccc3-c3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000036011791 202311402 /nfs/dbraw/zinc/31/14/02/202311402.db2.gz PHLGBICBLKKAEE-OHTBPHCPSA-N 0 0 327.388 1.813 1 0 EDAFRN O=C(NCCO)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O ZINC000040401151 202437834 /nfs/dbraw/zinc/43/78/34/202437834.db2.gz WHYNPADTGLDBFN-UHFFFAOYSA-N 0 0 340.354 1.911 1 0 EDAFRN O=C(Nc1ccc(F)cc1)OC[C@H]1CSCCS(=O)(=O)N1 ZINC000072104617 203163037 /nfs/dbraw/zinc/16/30/37/203163037.db2.gz DJPKEMQFNGPLKZ-NSHDSACASA-N 0 0 334.394 1.409 1 0 EDAFRN Cc1nc(NC2CCOCC2)cc([C@@H]2CCN2S(C)(=O)=O)n1 ZINC000072386975 203211481 /nfs/dbraw/zinc/21/14/81/203211481.db2.gz SHWVMQFXVKDTPJ-ZDUSSCGKSA-N 0 0 326.422 1.082 1 0 EDAFRN C[C@@H](NC(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013147443 207359683 /nfs/dbraw/zinc/35/96/83/207359683.db2.gz OOCQXOJFFJJXLF-BJUWDHJGSA-N 0 0 326.356 1.356 1 0 EDAFRN CCS(=O)(=O)N1CCN(Cc2ccncc2)c2nc(C)ccc2C1 ZINC000096069243 276390689 /nfs/dbraw/zinc/39/06/89/276390689.db2.gz CKLWGLLQXJBWMX-UHFFFAOYSA-N 0 0 346.456 1.957 1 0 EDAFRN COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1C[C@H](O)O[C@@H]1O2 ZINC000013308642 560105446 /nfs/dbraw/zinc/10/54/46/560105446.db2.gz PFQSKXVNBUHPIW-BOLZVWBWSA-N 0 0 330.292 1.471 1 0 endogenous,in-man EDAFRN O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1cccc(F)c1 ZINC000004564613 210222334 /nfs/dbraw/zinc/22/23/34/210222334.db2.gz CHLKQRUPGWGTPZ-OJXGSEEGSA-N 0 0 328.343 1.961 1 0 EDAFRN COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccs1 ZINC000102342078 219196313 /nfs/dbraw/zinc/19/63/13/219196313.db2.gz PDKIQXOZUHCTAE-MKVLZVNKSA-N 0 0 347.396 1.799 1 0 EDAFRN CCn1nc2c(n1)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2 ZINC000026403114 202142290 /nfs/dbraw/zinc/14/22/90/202142290.db2.gz SSGPJTRCBJLTBR-UHFFFAOYSA-N 0 0 329.383 1.820 1 0 EDAFRN CNc1nc(NCC(F)(F)F)nc(N(CO)CC(F)(F)F)n1 ZINC000027420038 202155191 /nfs/dbraw/zinc/15/51/91/202155191.db2.gz OWOIAWPLJHGHQJ-UHFFFAOYSA-N 0 0 334.224 1.206 1 0 EDAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@H]([NH+](C)C)C3)nc21 ZINC000029321673 202183819 /nfs/dbraw/zinc/18/38/19/202183819.db2.gz MFDCYMXJIILZNG-JTQLQIEISA-N 0 0 348.378 1.394 1 0 EDAFRN C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)[O-])cn3C2CC2)CC[NH2+]1 ZINC000029412807 202186432 /nfs/dbraw/zinc/18/64/32/202186432.db2.gz KRNBQPLZRDWJOU-SNVBAGLBSA-N 0 0 342.399 1.415 1 0 EDAFRN Nc1cc2c(cc1N1CC[C@@H]([NH3+])C1)n(C1CC1)cc(C(=O)[O-])c2=O ZINC000029412121 202187147 /nfs/dbraw/zinc/18/71/47/202187147.db2.gz OTHUXBMCGDIVSL-SECBINFHSA-N 0 0 328.372 1.154 1 0 EDAFRN N#CN1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036380484 202323542 /nfs/dbraw/zinc/32/35/42/202323542.db2.gz WVLSSZNMLRMRCB-UHFFFAOYSA-N 0 0 333.335 1.929 3 0 EDAFRN Cc1cc(C)cc(Sc2c(C)c(=O)[nH]c(=O)n2OCCCO)c1 ZINC000006521934 201683891 /nfs/dbraw/zinc/68/38/91/201683891.db2.gz MRFIBTLKMZCRBX-UHFFFAOYSA-N 0 0 336.413 1.424 1 0 EDAFRN N=C(CF)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(N)=O)cc1 ZINC000073138773 203257772 /nfs/dbraw/zinc/25/77/72/203257772.db2.gz SDHVJUNLHOVWRK-HNNXBMFYSA-N 0 0 342.374 1.872 1 0 EDAFRN COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccc(N)cc1 ZINC000073196747 203259628 /nfs/dbraw/zinc/25/96/28/203259628.db2.gz JXZKUKNAQZGWKV-MRXNPFEDSA-N 0 0 333.413 1.428 1 0 EDAFRN COc1ccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c2c1 ZINC000101826596 204024254 /nfs/dbraw/zinc/02/42/54/204024254.db2.gz YBRBGGOGALJOGM-UHFFFAOYSA-N 0 0 342.399 1.973 1 0 EDAFRN O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccc(F)cc1 ZINC000103199509 204065902 /nfs/dbraw/zinc/06/59/02/204065902.db2.gz YMRLRCRBFPKZID-CQSZACIVSA-N 0 0 344.367 1.960 1 0 EDAFRN CC1(C)OC(=O)c2c1ccnc2Nc1ccc(S(N)(=O)=O)cc1 ZINC000103252049 204068807 /nfs/dbraw/zinc/06/88/07/204068807.db2.gz CCYJTYKXFKVEHV-UHFFFAOYSA-N 0 0 333.369 1.878 1 0 EDAFRN COc1ccccc1N1CCN(CN2C(=O)[C@@H]3CCCN3C2=O)CC1 ZINC000013760030 135703189 /nfs/dbraw/zinc/70/31/89/135703189.db2.gz KHJHWJODAPMNNX-HNNXBMFYSA-N 0 0 344.415 1.201 1 0 EDAFRN O=C(NCc1[nH]cc2cncnc21)[C@H](c1ccccc1)N1CCC1=O ZINC000049772001 214031935 /nfs/dbraw/zinc/03/19/35/214031935.db2.gz INHKMZCZPKNXJG-YOEHRIQHSA-N 0 0 335.367 1.040 1 0 EDAFRN C[C@H](C(=O)Nc1nnc(C2CC2)s1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000100556542 219102072 /nfs/dbraw/zinc/10/20/72/219102072.db2.gz OELFXUVMDHGKKB-IEBDPFPHSA-N 0 0 346.412 1.694 3 0 EDAFRN CC(C)CSC[C@H]1O[C@H](n2cnc3c2nccc3N)[C@H](O)[C@@H]1O ZINC000048998613 213975782 /nfs/dbraw/zinc/97/57/82/213975782.db2.gz QCURFAQKLLLRDS-OPQSFPLASA-N 0 0 338.433 1.022 1 0 EDAFRN C/C=C/C=C/C(=O)O[C@H]1CC/C=C\[C@@H](O)[C@H](O)[C@@H](CCC)OC1=O ZINC000102968203 219244048 /nfs/dbraw/zinc/24/40/48/219244048.db2.gz TXPRZPDVUZCNLB-HUHPXOLGSA-N 0 0 338.400 1.814 1 0 EDAFRN CC1(C)[C@@H](CO)CC[C@@]1(C)Cn1cc(Br)c(=O)[nH]c1=O ZINC000032072044 212784347 /nfs/dbraw/zinc/78/43/47/212784347.db2.gz DZSXIHUCZVKCMJ-OTYXRUKQSA-N 0 0 345.237 1.734 1 0 EDAFRN CNC(=O)c1ccc([C@H]2CN(C(=O)c3cncs3)CCO2)nc1 ZINC000072388094 216188302 /nfs/dbraw/zinc/18/83/02/216188302.db2.gz XFLPWQKNKWLDJH-GFCCVEGCSA-N 0 0 332.385 1.111 1 0 EDAFRN O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(-c2nn[nH]n2)c1 ZINC000027190361 212549015 /nfs/dbraw/zinc/54/90/15/212549015.db2.gz GEPLHQSAWPTXEK-UHFFFAOYSA-N 0 0 333.315 1.299 1 0 EDAFRN C[C@@](O)(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C(F)(F)F ZINC000013804040 211641794 /nfs/dbraw/zinc/64/17/94/211641794.db2.gz YVFYAVKPTBHZAN-CQSZACIVSA-N 0 0 330.306 1.284 1 0 EDAFRN COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@@H]13)O2 ZINC000005910179 210557732 /nfs/dbraw/zinc/55/77/32/210557732.db2.gz ZVBPDJBZBVKMAA-OQMKEHIESA-N 0 0 337.734 1.939 1 0 EDAFRN Cn1cccc1C(=O)C[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1 ZINC000096915243 218898499 /nfs/dbraw/zinc/89/84/99/218898499.db2.gz OZUKJAVNGBBRQG-JKSUJKDBSA-N 0 0 326.396 1.802 1 0 EDAFRN C[C@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](O)[C@@H]1C ZINC000169370972 226554193 /nfs/dbraw/zinc/55/41/93/226554193.db2.gz GLGFOGZGPWPWKD-FCHSOHFDSA-N 0 0 338.795 1.903 1 0 EDAFRN O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2ccco2)C(=O)C1 ZINC000098081956 219080407 /nfs/dbraw/zinc/08/04/07/219080407.db2.gz ONJCPWDRSWTYIO-UHFFFAOYSA-N 0 0 337.335 1.772 1 0 EDAFRN CCOC(=O)C1=CNS(=O)(=O)N[C@H]1c1ccc2ccccc2c1 ZINC000061958928 214688949 /nfs/dbraw/zinc/68/89/49/214688949.db2.gz ZRTXDMXYZSKOPY-HNNXBMFYSA-N 0 0 332.381 1.766 3 0 EDAFRN Cn1cc(C(N)=O)c2c1-c1nc(NCc3cccnc3)ncc1CC2 ZINC000064527906 214790814 /nfs/dbraw/zinc/79/08/14/214790814.db2.gz OAXIWAHMCPRCIQ-UHFFFAOYSA-N 0 0 334.383 1.687 1 0 EDAFRN CC(C)NC(=O)N1CC[C@]2(C1)CCCN(C(=O)c1csnn1)C2 ZINC000003956193 210096379 /nfs/dbraw/zinc/09/63/79/210096379.db2.gz KAQVGQQHCCIIMG-OAHLLOKOSA-N 0 0 337.449 1.584 1 0 EDAFRN Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] ZINC000102054641 219183142 /nfs/dbraw/zinc/18/31/42/219183142.db2.gz SIWCWSFEUFMVIL-UHFFFAOYSA-N 0 0 327.315 1.484 1 0 EDAFRN O=C(NCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccnc1 ZINC000003905709 210090319 /nfs/dbraw/zinc/09/03/19/210090319.db2.gz OWXFZDWSURDISF-WVKUQDAKSA-N 0 0 326.356 1.010 1 0 EDAFRN O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1O ZINC000003905336 210090094 /nfs/dbraw/zinc/09/00/94/210090094.db2.gz AKBSQCFRRYJKJD-DJBIQUGXSA-N 0 0 327.340 1.278 1 0 EDAFRN COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c1 ZINC000003814997 210077281 /nfs/dbraw/zinc/07/72/81/210077281.db2.gz ZDNUKWMRTYMTLS-UHFFFAOYSA-N 0 0 341.375 1.238 1 0 EDAFRN O=[N+]([O-])C1=C2N(Cc3cnc(Cl)s3)CCN2[C@@H]2CC[C@H]1O2 ZINC000103222671 219271685 /nfs/dbraw/zinc/27/16/85/219271685.db2.gz UFRSFWVAFBZPGI-BDAKNGLRSA-N 0 0 328.781 1.879 1 0 EDAFRN CCOc1c(-n2nnc(C(C)=O)c2C)cnn(-c2ccccc2)c1=O ZINC000103235336 219273151 /nfs/dbraw/zinc/27/31/51/219273151.db2.gz IVBHJDFVANTUAG-UHFFFAOYSA-N 0 0 339.355 1.723 1 0 EDAFRN Cn1c2[nH]c(-c3ccc(OC4CCCC4)cc3)nc2c(=O)n(C)c1=O ZINC000103269594 219280626 /nfs/dbraw/zinc/28/06/26/219280626.db2.gz KSHWOQGMYQMWSO-UHFFFAOYSA-N 0 0 340.383 1.949 1 0 EDAFRN COC1(OC)CNC(=C[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1 ZINC000103285216 219283370 /nfs/dbraw/zinc/28/33/70/219283370.db2.gz FGJIWNSSLLMTNS-KPKJPENVSA-N 0 0 328.756 1.205 1 0 EDAFRN CC(=C[S@](C)=O)n1c(=O)onc1C(=O)c1ccc(Cl)cc1 ZINC000040422481 213301210 /nfs/dbraw/zinc/30/12/10/213301210.db2.gz AXAFTUBHLGRZAV-GIWCCYDRSA-N 0 0 326.761 1.918 1 0 EDAFRN COc1cc(-c2nnc(S(C)(=O)=O)s2)cc(OC)c1OC ZINC000028648990 212630082 /nfs/dbraw/zinc/63/00/82/212630082.db2.gz VVFYKEAJOSGAII-UHFFFAOYSA-N 0 0 330.387 1.634 1 0 EDAFRN CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cnccn1)[C@@H](O)C(C)(C)O2 ZINC000026735353 212533700 /nfs/dbraw/zinc/53/37/00/212533700.db2.gz KLVRLMUZFVRPQR-JKSUJKDBSA-N 0 0 341.367 1.682 1 0 EDAFRN O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)cc3)ccn21 ZINC000073316739 216377723 /nfs/dbraw/zinc/37/77/23/216377723.db2.gz KOFJXLFVCMNTSJ-UHFFFAOYSA-N 0 0 328.347 1.520 1 0 EDAFRN COC[C@@H]1OS(=O)(=O)N[C@@H](CC(=O)SC(C)(C)C)[C@@H]1C ZINC000012472475 211389520 /nfs/dbraw/zinc/38/95/20/211389520.db2.gz MBNYXAQOZRSDIH-GUBZILKMSA-N 0 0 325.452 1.319 3 0 EDAFRN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCN3C1CCCCCC1 ZINC000095577171 218439625 /nfs/dbraw/zinc/43/96/25/218439625.db2.gz PBNRQXVUHNAMHL-UHFFFAOYSA-N 0 0 331.420 1.367 1 0 EDAFRN O=C(Cn1c2ccccc2n(C[C@@H]2CS2)c1=O)N1CCCCC1 ZINC000004904788 210318151 /nfs/dbraw/zinc/31/81/51/210318151.db2.gz ZOYAHMWCMWJQKQ-CYBMUJFWSA-N 0 0 331.441 1.931 3 0 EDAFRN CCn1cc(C(=O)[O-])c(=O)c2c(C)c(F)c(N3CC[NH2+]CC3)cc21 ZINC000000010683 523347715 /nfs/dbraw/zinc/34/77/15/523347715.db2.gz PUYDDJZAKVGXFI-UHFFFAOYSA-N 0 0 333.363 1.577 1 0 EDAFRN CC(C)=CCC[C@@](C)(O)[C@@]1(O)CC[C@@](C)(O)[C@H](O)[C@H]1OC(C)=O ZINC000095914242 560055933 /nfs/dbraw/zinc/05/59/33/560055933.db2.gz KNFIGEXUOBWKSE-WRQOLXDDSA-N 0 0 330.421 1.052 1 0 biogenic,in-vitro EDAFRN COC(=O)c1ccc(CN2C(=O)[C@H](C)ON=C2c2ncccc2C)o1 ZINC000061928325 214688273 /nfs/dbraw/zinc/68/82/73/214688273.db2.gz NXFRWZKAVPUTND-NSHDSACASA-N 0 0 343.339 1.879 3 0 EDAFRN CCOC(=O)[C@H]1C(=O)CC(=O)[C@@H](C(=O)OCC)C1c1ccccc1 ZINC000100099388 219090745 /nfs/dbraw/zinc/09/07/45/219090745.db2.gz WUYSYSSMKKOSRN-MQVJKMGUSA-N 0 0 332.352 1.671 2 0 EDAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C=O)C3)C(=O)O1 ZINC000003980072 210097063 /nfs/dbraw/zinc/09/70/63/210097063.db2.gz TYALDYNTIKMZEU-INIZCTEOSA-N 0 0 331.372 1.053 1 0 EDAFRN CCCC[C@@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000003871657 210082269 /nfs/dbraw/zinc/08/22/69/210082269.db2.gz AVDLWYHBABSSHC-QWHCGFSZSA-N 0 0 329.441 1.260 1 0 EDAFRN CCc1cc(=O)[nH]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2F)n1 ZINC000066259760 215028087 /nfs/dbraw/zinc/02/80/87/215028087.db2.gz NBMIKFXXSCAVRX-CQSZACIVSA-N 0 0 343.362 1.456 1 0 EDAFRN NN1C(=S)N=NC1c1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000042922904 213543025 /nfs/dbraw/zinc/54/30/25/213543025.db2.gz ZSPMORYCXWMNRZ-UHFFFAOYSA-N 0 0 332.410 1.780 1 0 EDAFRN C[S@@](=O)/C=C/C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 ZINC000035086367 213008045 /nfs/dbraw/zinc/00/80/45/213008045.db2.gz YIMIJWXCYXPRAS-NIGCPOJHSA-N 0 0 332.425 1.657 1 0 EDAFRN COC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 ZINC000072177612 216065902 /nfs/dbraw/zinc/06/59/02/216065902.db2.gz ABSXSBIPMOKZJJ-RDBSUJKOSA-N 0 0 329.356 1.257 1 0 EDAFRN CC(=O)c1cc2ncc(C(=O)N3CCC4(CC3)OCCO4)cc2[nH]1 ZINC000072323343 216149979 /nfs/dbraw/zinc/14/99/79/216149979.db2.gz JWWMMSMFMVHQHB-UHFFFAOYSA-N 0 0 329.356 1.745 2 0 EDAFRN O=C(C1CCOCC1)N1CC(=O)N2CCCc3ccccc3[C@@H]2C1 ZINC000026178278 212509952 /nfs/dbraw/zinc/50/99/52/212509952.db2.gz BYGHZELJPPDZOW-KRWDZBQOSA-N 0 0 328.412 1.771 1 0 EDAFRN Cc1nc(-n2cccc2)sc1C(=O)NCCCN1CCOCC1 ZINC000020415038 212127030 /nfs/dbraw/zinc/12/70/30/212127030.db2.gz BYNSRFFYUSIBGR-UHFFFAOYSA-N 0 0 334.445 1.694 1 0 EDAFRN CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c([S@@](C)=O)c2)C(=O)O1 ZINC000011524867 211221579 /nfs/dbraw/zinc/22/15/79/211221579.db2.gz YAVVBRBWPASQTE-MYODQAERSA-N 0 0 338.385 1.088 1 0 EDAFRN CC(C)=CC[N@@H+]1C[C@@H]2CN(C(=O)c3cnccc3C)C[C@]2(C(=O)[O-])C1 ZINC000091987854 218099565 /nfs/dbraw/zinc/09/95/65/218099565.db2.gz STDIFNFHBTZFRT-DNVCBOLYSA-N 0 0 343.427 1.815 1 0 EDAFRN c1nc2nc(-c3ccc4c(c3)OCCO4)nc(N3CCOCC3)c2[nH]1 ZINC000045349426 132420616 /nfs/dbraw/zinc/42/06/16/132420616.db2.gz NQIWEABOQZQMOA-UHFFFAOYSA-N 0 0 339.355 1.628 1 0 EDAFRN CCOC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1O)CC2 ZINC000169310167 528389965 /nfs/dbraw/zinc/38/99/65/528389965.db2.gz VUNQGQRQQCBLLJ-UHFFFAOYSA-N 0 0 332.312 1.461 1 0 EDAFRN C=CC[N@+]1([O-])CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000257354939 717178091 /nfs/dbraw/zinc/17/80/91/717178091.db2.gz GAUIBVINJLVYRY-OITRIXBGSA-N 0 0 343.379 1.314 1 0 EDAFRN CCOC(=O)C[C@@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1ccnc1 ZINC000058599287 214598136 /nfs/dbraw/zinc/59/81/36/214598136.db2.gz DKXNRMMDZDISLG-YADOHIMWSA-N 0 0 340.376 1.269 1 0 EDAFRN COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cncnc21 ZINC000004238228 210148689 /nfs/dbraw/zinc/14/86/89/210148689.db2.gz OMDWIOZOKLSURD-UHFFFAOYSA-N 0 0 335.367 1.992 1 0 EDAFRN COC(=O)c1ccc(CNC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1 ZINC000003244711 209986982 /nfs/dbraw/zinc/98/69/82/209986982.db2.gz ADAWEUHCYBVIDX-NUEKZKHPSA-N 0 0 343.379 1.845 1 0 EDAFRN Cc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000103250661 219275356 /nfs/dbraw/zinc/27/53/56/219275356.db2.gz JJZUAEUBVYIJOO-DSPGLSBSSA-N 0 0 347.396 1.080 1 0 EDAFRN COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2ccncc2)cc1O ZINC000103276567 219281292 /nfs/dbraw/zinc/28/12/92/219281292.db2.gz DORWVVXPICZUIT-INIZCTEOSA-N 0 0 345.380 1.715 1 0 EDAFRN O=C(CNC(=O)c1cc(Br)c[nH]1)c1cnc2ncccn12 ZINC000103298114 219286539 /nfs/dbraw/zinc/28/65/39/219286539.db2.gz DTKNGRNXERNVLA-UHFFFAOYSA-N 0 0 348.160 1.433 1 0 EDAFRN Nc1cnc2[nH]cc(C=C3NC(=NCc4ccccc4)NC3=O)c2c1 ZINC000040974480 213405997 /nfs/dbraw/zinc/40/59/97/213405997.db2.gz NXKLVJYGLVLOSW-UUASQNMZSA-N 0 0 332.367 1.762 1 0 EDAFRN Cc1cc(C)n(C[C@H]2CCCN2C(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1 ZINC000071870166 215899844 /nfs/dbraw/zinc/89/98/44/215899844.db2.gz LAYRPMNCPUTEIT-CQSZACIVSA-N 0 0 339.399 1.974 1 0 EDAFRN C[S@](=O)c1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1 ZINC000028954077 212646318 /nfs/dbraw/zinc/64/63/18/212646318.db2.gz GJUFSFYCNCEYEP-FDDCHVKYSA-N 0 0 326.421 1.888 1 0 EDAFRN O=C(NC1CC1)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000000218134 209491890 /nfs/dbraw/zinc/49/18/90/209491890.db2.gz RANAADLEGPXPDV-ZDUSSCGKSA-N 0 0 329.466 1.098 1 0 EDAFRN C[C@@H](C(N)=O)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000028824880 212639050 /nfs/dbraw/zinc/63/90/50/212639050.db2.gz IUIRBKIMXSJHIR-MEDUHNTESA-N 0 0 337.379 1.609 1 0 EDAFRN CCOC(=O)c1nc2c(=O)n(C(=O)OCC)c3ccccc3n2n1 ZINC000013677435 211607190 /nfs/dbraw/zinc/60/71/90/211607190.db2.gz CJMOFNWHVBBDDW-UHFFFAOYSA-N 0 0 330.300 1.226 1 0 EDAFRN Cn1cccc1Cc1nnc(SCC(N)=O)n1-c1ccccc1 ZINC000009611062 211109370 /nfs/dbraw/zinc/10/93/70/211109370.db2.gz KSZIEODMWKPPMG-UHFFFAOYSA-N 0 0 327.413 1.774 1 0 EDAFRN CCN1[C@H](C(=O)NCc2cccc(Cl)c2C)CCS1(=O)=O ZINC000095565691 218438201 /nfs/dbraw/zinc/43/82/01/218438201.db2.gz XXEIBYAFAOPDHO-ZDUSSCGKSA-N 0 0 330.837 1.689 1 0 EDAFRN CC1=NC(=O)[C@]2(CC[C@@H]3CN(C(=O)NCCc4ccccc4)C[C@@H]32)N1 ZINC000096087537 218584264 /nfs/dbraw/zinc/58/42/64/218584264.db2.gz DFDOOGXFYAJOFO-JTDSTZFVSA-N 0 0 340.427 1.568 1 0 EDAFRN Cc1ccc(N2C[C@H](NS(=O)(=O)c3cccnc3)CC2=O)cc1 ZINC000004303422 210164764 /nfs/dbraw/zinc/16/47/64/210164764.db2.gz OHROCIMHVSPNJJ-CYBMUJFWSA-N 0 0 331.397 1.474 3 0 EDAFRN Cc1cc(C)c2cc3c(ccn3[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1 ZINC000004056788 210109393 /nfs/dbraw/zinc/10/93/93/210109393.db2.gz XGGWXDRQNGFDSY-FJIDUMEYSA-N 0 0 328.368 1.418 3 0 EDAFRN O=C([O-])c1cc(C[N@@H+]2CCc3cnccc3C2)c2ccccn2c1=O ZINC000066066064 215005586 /nfs/dbraw/zinc/00/55/86/215005586.db2.gz WULZUBBNHTWJSH-UHFFFAOYSA-N 0 0 335.363 1.951 1 0 EDAFRN CN1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 ZINC000103173657 219265789 /nfs/dbraw/zinc/26/57/89/219265789.db2.gz CHVXRAFSZPMVNU-UHFFFAOYSA-N 0 0 343.452 1.705 1 0 EDAFRN NC(=O)c1c(N)oc2ccc(I)cc2c1=O ZINC000103194603 219268086 /nfs/dbraw/zinc/26/80/86/219268086.db2.gz IRVVTWHOWIAOSK-UHFFFAOYSA-N 0 0 330.081 1.079 1 0 EDAFRN O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1cccs1 ZINC000103199408 219268161 /nfs/dbraw/zinc/26/81/61/219268161.db2.gz ICBRJMCZWZZSHX-NSHDSACASA-N 0 0 332.406 1.883 1 0 EDAFRN O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCS(=O)CC1 ZINC000103230811 219272416 /nfs/dbraw/zinc/27/24/16/219272416.db2.gz FAQIVVNKYOZKQL-UHFFFAOYSA-N 0 0 341.864 1.646 1 0 EDAFRN CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1 ZINC000040429732 213302338 /nfs/dbraw/zinc/30/23/38/213302338.db2.gz HVSJYQNZDNYWFZ-CQSZACIVSA-N 0 0 339.399 1.924 1 0 EDAFRN CC(C)[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H]1CCO[C@H]1O ZINC000035930316 213051914 /nfs/dbraw/zinc/05/19/14/213051914.db2.gz FXPSNKCZSFCFHN-KCQAQPDRSA-N 0 0 337.445 1.221 1 0 EDAFRN CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C ZINC000000415247 209577857 /nfs/dbraw/zinc/57/78/57/209577857.db2.gz GCQAQDULRXNZTJ-UHFFFAOYSA-N 0 0 338.458 1.989 3 0 EDAFRN COC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 ZINC000072177613 216065973 /nfs/dbraw/zinc/06/59/73/216065973.db2.gz ABSXSBIPMOKZJJ-HZSPNIEDSA-N 0 0 329.356 1.257 1 0 EDAFRN CSCC[C@H]1NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC1=O ZINC000029413499 212665402 /nfs/dbraw/zinc/66/54/02/212665402.db2.gz MREGEILGJFCIEW-ZIAGYGMSSA-N 0 0 331.441 1.457 1 0 EDAFRN COC(=O)[C@H]1C[C@@](O)(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2N1 ZINC000073386177 216382792 /nfs/dbraw/zinc/38/27/92/216382792.db2.gz NIJBZHMMNZKAQQ-UHLUBPPHSA-N 0 0 349.170 1.293 1 0 EDAFRN CCc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C(=O)O[C@H]3C[C@@H]1C[C@@H]23 ZINC000013517145 211570143 /nfs/dbraw/zinc/57/01/43/211570143.db2.gz LWDAHNBEEPVMJF-SAYFZHNOSA-N 0 0 343.379 1.928 1 0 EDAFRN CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13 ZINC000008829469 211009320 /nfs/dbraw/zinc/00/93/20/211009320.db2.gz IPVNWFZBGGPURL-ZVXCOOMCSA-N 0 0 348.395 1.771 3 0 biogenic,in-vitro EDAFRN Cc1oncc1C(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1 ZINC000096064698 218559986 /nfs/dbraw/zinc/55/99/86/218559986.db2.gz OIESPLFXDDPHCE-HOTGVXAUSA-N 0 0 347.415 1.615 1 0 EDAFRN O=c1nc(N2CCOCC2)oc2cc(OCc3ccccn3)ccc12 ZINC000064446461 132806631 /nfs/dbraw/zinc/80/66/31/132806631.db2.gz ZXDDGAPWFHIYNA-UHFFFAOYSA-N 0 0 339.351 1.999 1 0 EDAFRN CCOC(=O)N1CCN(c2nc3ccc(C)cc3n3cnnc23)CC1 ZINC000006802982 135677159 /nfs/dbraw/zinc/67/71/59/135677159.db2.gz RCLPMSKDHPKKKU-UHFFFAOYSA-N 0 0 340.387 1.864 3 0 EDAFRN COc1ccc(-n2c(-c3ccc(S(N)(=O)=O)cc3)coc2=O)cc1 ZINC000013803964 581099605 /nfs/dbraw/zinc/09/96/05/581099605.db2.gz NEACQHJUFCVZIJ-UHFFFAOYSA-N 0 0 346.364 1.754 1 0 EDAFRN Cc1cn(CC(=O)N[C@H](C)c2cccc3ccccc32)c(=O)[nH]c1=O ZINC000061936497 214687655 /nfs/dbraw/zinc/68/76/55/214687655.db2.gz XPYIGEOQZJYZJA-CYBMUJFWSA-N 0 0 337.379 1.876 3 0 EDAFRN CN1C2=NC3(CCCC3)CN2C2=C(N[C@H](CC3CCCC3)N2)C1=O ZINC000100795203 219107537 /nfs/dbraw/zinc/10/75/37/219107537.db2.gz PBUMHNKGQPUNMR-ZDUSSCGKSA-N 0 0 329.448 1.711 1 0 EDAFRN CCOC(=O)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1 ZINC000004165174 210137353 /nfs/dbraw/zinc/13/73/53/210137353.db2.gz OZDKVNRLGJATHE-UHFFFAOYSA-N 0 0 338.410 1.667 3 0 EDAFRN Cc1c(N2CC([NH3+])C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000003637745 210070032 /nfs/dbraw/zinc/07/00/32/210070032.db2.gz FSIGLVFIBQYNEC-UHFFFAOYSA-N 0 0 331.347 1.470 1 0 EDAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cc(=O)cc(C)o1 ZINC000103211378 219270181 /nfs/dbraw/zinc/27/01/81/219270181.db2.gz JKDZLSDCMGLVCI-MRXNPFEDSA-N 0 0 347.367 1.919 1 0 EDAFRN CCOC(=O)Cn1nc(-n2nc(-c3ccccc3)cc2C)ccc1=O ZINC000038342861 213207661 /nfs/dbraw/zinc/20/76/61/213207661.db2.gz ZAMDZBFTTDDXEZ-UHFFFAOYSA-N 0 0 338.367 1.968 1 0 EDAFRN CC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000033932258 212970650 /nfs/dbraw/zinc/97/06/50/212970650.db2.gz UWRTXWUTHVBBAA-XSLAGTTESA-N 0 0 332.352 1.633 1 0 EDAFRN CN(C)c1ccc(-c2nnnn2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000073310504 216377200 /nfs/dbraw/zinc/37/72/00/216377200.db2.gz ITHBVGMYBGVMBY-UHFFFAOYSA-N 0 0 343.412 1.799 1 0 EDAFRN Cn1c(COc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000084731606 217637869 /nfs/dbraw/zinc/63/78/69/217637869.db2.gz OTUXALWAARIWGY-UHFFFAOYSA-N 0 0 334.763 1.203 1 0 EDAFRN CN(c1ncccc1CNc1ncnc2[nH]ccc21)S(C)(=O)=O ZINC000095593063 218442903 /nfs/dbraw/zinc/44/29/03/218442903.db2.gz PCYSSBDVKUPKCJ-UHFFFAOYSA-N 0 0 332.389 1.361 1 0 EDAFRN C[C@@]1(N2C(=O)c3c(c(F)c(F)c(F)c3F)C2=O)CCC(=O)NC1=O ZINC000006499742 210641436 /nfs/dbraw/zinc/64/14/36/210641436.db2.gz KWHBQKALEHKKIF-CQSZACIVSA-N 0 0 344.220 1.034 1 0 EDAFRN C[C@H](NC(=O)Nc1ccccn1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000036384083 262525716 /nfs/dbraw/zinc/52/57/16/262525716.db2.gz OOCQXOJFFJJXLF-BLUODKFWSA-N 0 0 326.356 1.356 1 0 EDAFRN COc1ccccc1C(=O)N1C[C@@H]2CCCCN(CC(N)=O)[C@@H]2C1 ZINC000019568874 295351251 /nfs/dbraw/zinc/35/12/51/295351251.db2.gz CWMSADKARWAMFD-DZGCQCFKSA-N 0 0 331.416 1.107 1 0 EDAFRN CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000169309306 527932132 /nfs/dbraw/zinc/93/21/32/527932132.db2.gz WHQLYJSNDOIVHJ-FJZAXULXSA-N 0 0 334.372 1.257 1 0 EDAFRN COc1ncccc1-c1nc2c(C)nc(N)nc2n(C(C)C)c1=O ZINC000064540129 214792120 /nfs/dbraw/zinc/79/21/20/214792120.db2.gz VSXXFSSAABKDHD-UHFFFAOYSA-N 0 0 326.360 1.729 1 0 EDAFRN O=c1[nH]c2c(Br)cc(Br)cc2n(O)c1=O ZINC000101263299 219119660 /nfs/dbraw/zinc/11/96/60/219119660.db2.gz RQZIVSSLBRXCME-UHFFFAOYSA-N 0 0 335.939 1.452 1 0 EDAFRN Cc1cc2c(cc1C)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] ZINC000102227635 219191430 /nfs/dbraw/zinc/19/14/30/219191430.db2.gz YUFDTBJDQNECTI-UHFFFAOYSA-N 0 0 337.379 1.962 1 0 EDAFRN O=c1c2c(cc(=O)n3c2C[NH2+]CCC3)[n-]n1-c1ccccc1Cl ZINC000068266868 215296211 /nfs/dbraw/zinc/29/62/11/215296211.db2.gz GNVGXVJPFSNSKT-UHFFFAOYSA-N 0 0 330.775 1.627 1 0 EDAFRN C[C@H]1Cc2cc3nc(CCCN4CCOCC4)n[n+]([O-])c3cc2C1 ZINC000040413075 213299650 /nfs/dbraw/zinc/29/96/50/213299650.db2.gz IABHDRNSUCTYBQ-ZDUSSCGKSA-N 0 0 328.416 1.263 1 0 EDAFRN CCOC(=O)[C@@]12C(=CCOC1=O)CO[C@@H]2c1ccc(OC)c(OC)c1 ZINC000071340938 215763977 /nfs/dbraw/zinc/76/39/77/215763977.db2.gz SHRQDZCKNABABU-QAPCUYQASA-N 0 0 348.351 1.808 1 0 EDAFRN O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cccc(-c2nn[nH]n2)c1 ZINC000027190354 212548818 /nfs/dbraw/zinc/54/88/18/212548818.db2.gz YDNPHPLOYCNDIV-UHFFFAOYSA-N 0 0 333.315 1.299 1 0 EDAFRN CN(C)c1nc2c(ncnc2N(C)C)n1Cc1cccc(NC=O)c1 ZINC000026153215 212508597 /nfs/dbraw/zinc/50/85/97/212508597.db2.gz SIOLCBSXVMEFJP-UHFFFAOYSA-N 0 0 339.403 1.575 1 0 EDAFRN COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc(F)cc1 ZINC000073142057 216355284 /nfs/dbraw/zinc/35/52/84/216355284.db2.gz WBFXCYPCNXSRCN-INIZCTEOSA-N 0 0 336.388 1.985 1 0 EDAFRN COCCN1C(=O)N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C ZINC000195484544 240971676 /nfs/dbraw/zinc/97/16/76/240971676.db2.gz RJZZSCSWVGZKRO-FVQBIDKESA-N 0 0 334.416 1.837 1 0 EDAFRN O=S(=O)(c1cccc(F)c1)N1CC[C@H]2[C@@H]1CCN2c1ncccn1 ZINC000299842210 257655661 /nfs/dbraw/zinc/65/56/61/257655661.db2.gz LSQUYICBBKBOOF-GJZGRUSLSA-N 0 0 348.403 1.658 1 0 EDAFRN Cn1cc(N2CC3(CCN(Cc4nccs4)CC3)OCC2=O)cn1 ZINC000096070220 279339116 /nfs/dbraw/zinc/33/91/16/279339116.db2.gz LYVWMBHQGJEVDC-UHFFFAOYSA-N 0 0 347.444 1.275 1 0 EDAFRN C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N ZINC000059047693 214614019 /nfs/dbraw/zinc/61/40/19/214614019.db2.gz ORFRHRXPOJVPSF-GXSJLCMTSA-N 0 0 344.234 1.671 1 0 EDAFRN Cc1ccc(NC(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000003905702 210090369 /nfs/dbraw/zinc/09/03/69/210090369.db2.gz NWQIEGJKQLJRSK-XRGAULLZSA-N 0 0 339.395 1.924 1 0 EDAFRN COC(=O)CNC(=O)c1c(NO)cc(-c2ccc(C)cc2)oc1=O ZINC000103238512 219273396 /nfs/dbraw/zinc/27/33/96/219273396.db2.gz WKVULMFVUHYHCA-UHFFFAOYSA-N 0 0 332.312 1.319 1 0 EDAFRN CNC(=O)[C@H](Sc1nc2nc(C)cc(C)n2n1)c1csnn1 ZINC000040584438 213353361 /nfs/dbraw/zinc/35/33/61/213353361.db2.gz JMJOYGPTQYYTEX-SECBINFHSA-N 0 0 335.418 1.172 1 0 EDAFRN [NH3+]C1CN(c2cc3c(cc2F)c(=O)c2c([O-])nsc2n3C2CC2)C1 ZINC000027898820 212584037 /nfs/dbraw/zinc/58/40/37/212584037.db2.gz SMBVZDPSBZJOLR-UHFFFAOYSA-N 0 0 346.387 1.938 1 0 EDAFRN COc1cccc(SCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000084733399 217637350 /nfs/dbraw/zinc/63/73/50/217637350.db2.gz RERGNMHDYBKPFW-UHFFFAOYSA-N 0 0 346.412 1.272 1 0 EDAFRN CC(C)(CC(=O)[O-])NC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1 ZINC000013763250 211634874 /nfs/dbraw/zinc/63/48/74/211634874.db2.gz XDDALYLFXGJWNV-GFCCVEGCSA-N 0 0 346.387 1.223 1 0 EDAFRN CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2OC)cc1N ZINC000005034652 210370467 /nfs/dbraw/zinc/37/04/67/210370467.db2.gz PKXCNXYVQNXMJX-UHFFFAOYSA-N 0 0 325.390 1.737 3 0 EDAFRN CCCS(=O)(=O)N1C[C@H](N(C)Cc2ccco2)[C@H]2OCCC[C@H]21 ZINC000299843325 257655302 /nfs/dbraw/zinc/65/53/02/257655302.db2.gz QTCCSLYFNLRKAP-PMPSAXMXSA-N 0 0 342.461 1.683 1 0 EDAFRN C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-n2cn[nH]c2=O)cc1 ZINC000013642993 581094927 /nfs/dbraw/zinc/09/49/27/581094927.db2.gz DUXWDMGSXRPDFV-SNVBAGLBSA-N 0 0 338.371 1.903 1 0 EDAFRN O=c1[nH]c2c(Br)cc(C(F)(F)F)cc2n(O)c1=O ZINC000101263286 219119840 /nfs/dbraw/zinc/11/98/40/219119840.db2.gz UUJZAXKPEAHCGB-UHFFFAOYSA-N 0 0 325.040 1.708 1 0 EDAFRN Cn1cc(Nc2ncc3cnn([C@@H]4C[C@H]5C[C@H]5C4)c3n2)cc1C(N)=O ZINC000101500484 219129222 /nfs/dbraw/zinc/12/92/22/219129222.db2.gz MSGWNYXBVMCUNQ-DDFAGTSDSA-N 0 0 337.387 1.978 1 0 EDAFRN COc1cccc(Cn2c(=O)c(C)nc3cnc(N(C)C)nc32)c1 ZINC000004238621 210149331 /nfs/dbraw/zinc/14/93/31/210149331.db2.gz FNIXDKAFGBRKKO-UHFFFAOYSA-N 0 0 325.372 1.618 1 0 EDAFRN Fc1cnc(N2CCN(CC3=NC(c4ccccc4)=NC3)CC2)nc1 ZINC000101640891 219149769 /nfs/dbraw/zinc/14/97/69/219149769.db2.gz CXRUWFCWUSNYBY-UHFFFAOYSA-N 0 0 338.390 1.639 1 0 EDAFRN C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F ZINC000003781377 210075340 /nfs/dbraw/zinc/07/53/40/210075340.db2.gz ORHUFIOIUIPUTP-JVXZTZIISA-N 0 0 349.337 1.849 1 0 EDAFRN Cc1[nH][nH]c(=O)c1[C@@H]1CC(c2c[nH]c3ccccc32)N=NC1=S ZINC000102963791 219243998 /nfs/dbraw/zinc/24/39/98/219243998.db2.gz YVGSPAVLFMRTFE-HZMBPMFUSA-N 0 0 325.397 1.931 1 0 EDAFRN CNc1nc2c(nc(OCCOC)nc2N)n1Cc1ccccc1 ZINC000040763105 213384997 /nfs/dbraw/zinc/38/49/97/213384997.db2.gz LUBXYBXMDDVZAA-UHFFFAOYSA-N 0 0 328.376 1.524 1 0 EDAFRN C[C@H]1O[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(N)nc1=O ZINC000040639575 213362479 /nfs/dbraw/zinc/36/24/79/213362479.db2.gz CTICJGZXKHCHST-GAJTVXKRSA-N 0 0 349.318 1.082 1 0 EDAFRN Cc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1C ZINC000040413652 213299883 /nfs/dbraw/zinc/29/98/83/213299883.db2.gz UQEPZHPATDPKPO-UHFFFAOYSA-N 0 0 344.400 1.577 1 0 EDAFRN CC(=O)N(CO)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000027883998 212582642 /nfs/dbraw/zinc/58/26/42/212582642.db2.gz LQCCTTRZAHZHEQ-SFHVURJKSA-N 0 0 326.396 1.712 1 0 EDAFRN Cn1cnc2c1nc(NCC(N)=O)nc2NCc1ccc(Cl)cc1 ZINC000013863601 211654815 /nfs/dbraw/zinc/65/48/15/211654815.db2.gz RNQYAOXSRZCCKU-UHFFFAOYSA-N 0 0 345.794 1.526 1 0 EDAFRN Cn1cc(CN2CCO[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cn1 ZINC000096226779 218703079 /nfs/dbraw/zinc/70/30/79/218703079.db2.gz ATDRHERDKZHAJX-SFHVURJKSA-N 0 0 344.415 1.520 1 0 EDAFRN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1cccc(F)c1)N[C@@]2(CC)C(=O)OC ZINC000169311264 528955604 /nfs/dbraw/zinc/95/56/04/528955604.db2.gz OFRUCNWWBRLFDL-UYAYXHRUSA-N 0 0 348.374 1.413 1 0 EDAFRN C/C=C1\C[C@H](C)[C@](C)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 ZINC000085531969 560073069 /nfs/dbraw/zinc/07/30/69/560073069.db2.gz AHGMFTIZARTTLV-HRCYFTAESA-N 0 0 349.427 1.440 1 0 biogenic,in-vitro EDAFRN Cc1nc2c(ncnc2N(CCC(N)=O)CCc2ccccc2)o1 ZINC000055270108 214298751 /nfs/dbraw/zinc/29/87/51/214298751.db2.gz SGEYMHLNQVZZLF-UHFFFAOYSA-N 0 0 325.372 1.851 1 0 EDAFRN O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1F ZINC000004142901 210131370 /nfs/dbraw/zinc/13/13/70/210131370.db2.gz UKTZPUANWLOTRE-CJXOWJITSA-N 0 0 328.343 1.961 1 0 EDAFRN Cc1ccc(NC(=O)NCCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000003905701 210090418 /nfs/dbraw/zinc/09/04/18/210090418.db2.gz NWQIEGJKQLJRSK-SDSIWUNFSA-N 0 0 339.395 1.924 1 0 EDAFRN CCOC(=O)C(=O)C1C(=O)N(C)C(=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102978222 219245050 /nfs/dbraw/zinc/24/50/50/219245050.db2.gz UKOFLSJBIDKEGM-FWJVZWRSSA-N 0 0 349.339 1.161 1 0 EDAFRN NC(=O)c1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1 ZINC000103237628 219273488 /nfs/dbraw/zinc/27/34/88/219273488.db2.gz CZUZTXUCIYGWGO-YRNVUSSQSA-N 0 0 329.406 1.859 1 0 EDAFRN COc1ccc([C@H]2SCC(=O)N2NC(=O)c2ccncc2)cc1O ZINC000103276565 219281471 /nfs/dbraw/zinc/28/14/71/219281471.db2.gz DORWVVXPICZUIT-MRXNPFEDSA-N 0 0 345.380 1.715 1 0 EDAFRN COC(=O)CC[C@H]1O[C@@H](n2cnc3c2ncnc3Cl)C[C@@H]1O ZINC000040916357 213399815 /nfs/dbraw/zinc/39/98/15/213399815.db2.gz LZXRYUISMBAWAK-DJLDLDEBSA-N 0 0 326.740 1.081 1 0 EDAFRN C[S@](=O)/C=C/C(=O)N[C@H]1CCCN1C(=O)/C=C/c1ccccc1 ZINC000035086369 213008263 /nfs/dbraw/zinc/00/82/63/213008263.db2.gz YIMIJWXCYXPRAS-ROCGKEKSSA-N 0 0 332.425 1.657 1 0 EDAFRN Cc1nc([C@@H]2CCCN(C(=O)c3cnn4ccc(C)nc34)C2)no1 ZINC000072232588 216073088 /nfs/dbraw/zinc/07/30/88/216073088.db2.gz YLJOSZQIXKSEAH-GFCCVEGCSA-N 0 0 326.360 1.749 1 0 EDAFRN CCCCNc1nc2c([nH]c(=O)n2Cc2cccnc2C)c(N)n1 ZINC000028570975 212626068 /nfs/dbraw/zinc/62/60/68/212626068.db2.gz KLRYTDVBZYJMDJ-UHFFFAOYSA-N 0 0 327.392 1.666 1 0 EDAFRN COc1nc(OC)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1 ZINC000004411494 135664245 /nfs/dbraw/zinc/66/42/45/135664245.db2.gz NOYDEJJJQUDMAS-UHFFFAOYSA-N 0 0 347.375 1.015 3 0 EDAFRN O=C(CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2CC1)Nc1nccs1 ZINC000004597958 295473491 /nfs/dbraw/zinc/47/34/91/295473491.db2.gz FQZTUZUDFHNJDI-NIFPGPBJSA-N 0 0 331.397 1.669 1 0 EDAFRN CCOC(=O)[C@H](CC)n1cnc2c(nnn2-c2ccccc2)c1=O ZINC000004266732 210155095 /nfs/dbraw/zinc/15/50/95/210155095.db2.gz LQVFJCFSILXCHI-LBPRGKRZSA-N 0 0 327.344 1.491 3 0 EDAFRN COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC(O)CC1)=N2 ZINC000101771878 219163789 /nfs/dbraw/zinc/16/37/89/219163789.db2.gz IPQSNRXQCMVJJQ-HSZRJFAPSA-N 0 0 339.417 1.618 1 0 EDAFRN COc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] ZINC000102020761 219181008 /nfs/dbraw/zinc/18/10/08/219181008.db2.gz COOFJEFOBPIARY-UHFFFAOYSA-N 0 0 339.351 1.354 1 0 EDAFRN Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ncco1 ZINC000103230934 219272662 /nfs/dbraw/zinc/27/26/62/219272662.db2.gz IMKWJFSBADONGN-UHFFFAOYSA-N 0 0 332.341 1.226 1 0 EDAFRN Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccncc1 ZINC000103230930 219272764 /nfs/dbraw/zinc/27/27/64/219272764.db2.gz SOWJLDHBDIKHKP-UHFFFAOYSA-N 0 0 342.380 1.633 1 0 EDAFRN Cc1nn(-c2ccc(=O)n(CC(=O)N3CCCCC3)n2)c(C)c1Cl ZINC000103278620 219281366 /nfs/dbraw/zinc/28/13/66/219281366.db2.gz JISTUTCXQSSJLL-UHFFFAOYSA-N 0 0 349.822 1.712 1 0 EDAFRN CC(=O)O[C@H](CC1CC(=O)N(C)C(=O)C1)[C@H]1C[C@@H](C)C[C@H](C)C1=O ZINC000027627498 212568974 /nfs/dbraw/zinc/56/89/74/212568974.db2.gz PHALLFIPAVLMGK-UOVKNHIHSA-N 0 0 337.416 1.955 1 0 EDAFRN Cc1c2c(nn1-c1ccccc1)c(=O)n(CC(=O)NC1CC1)nc2C ZINC000020563042 212148037 /nfs/dbraw/zinc/14/80/37/212148037.db2.gz SJOUHAYCCHUIEU-UHFFFAOYSA-N 0 0 337.383 1.478 1 0 EDAFRN O=C(c1ccco1)N1CCN(Cc2nnnn2C2CCCCC2)CC1 ZINC000020121576 212103730 /nfs/dbraw/zinc/10/37/30/212103730.db2.gz QIUSDTZPWWUYBE-UHFFFAOYSA-N 0 0 344.419 1.729 3 0 EDAFRN CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019500820 212033679 /nfs/dbraw/zinc/03/36/79/212033679.db2.gz WHQLYJSNDOIVHJ-ZBYUQBLASA-N 0 0 334.372 1.257 1 0 EDAFRN O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(O)(O)C(F)(F)F ZINC000049807647 214034450 /nfs/dbraw/zinc/03/44/50/214034450.db2.gz LHKZAPWAKHYABL-UITAMQMPSA-N 0 0 349.286 1.672 1 0 EDAFRN COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1/C=C/c1ccccc1 ZINC000012384280 211363443 /nfs/dbraw/zinc/36/34/43/211363443.db2.gz QIHLJTBQJBLTBV-XZMQRPNTSA-N 0 0 346.379 1.618 1 0 EDAFRN COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1F ZINC000000200270 291808970 /nfs/dbraw/zinc/80/89/70/291808970.db2.gz GXGFXPWIXGOCLF-UMPJEAMMSA-N 0 0 338.331 1.212 1 0 EDAFRN CCOC(=O)C1CCN(Cc2nnnn2CCc2ccccc2)CC1 ZINC000057675023 214439047 /nfs/dbraw/zinc/43/90/47/214439047.db2.gz UEMBAMWJVSDYSU-UHFFFAOYSA-N 0 0 343.431 1.691 3 0 EDAFRN COC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC ZINC000101726933 219159302 /nfs/dbraw/zinc/15/93/02/219159302.db2.gz VUPWVWDQVNKQQQ-MNWMYKRDSA-N 0 0 331.332 1.802 1 0 EDAFRN CCOC(=O)c1cn(CC2CC2)c2c3nnn(C)c3ccc2c1=O ZINC000066103103 215011586 /nfs/dbraw/zinc/01/15/86/215011586.db2.gz CVEFQQHJEIIIJW-UHFFFAOYSA-N 0 0 326.356 1.870 1 0 EDAFRN CCOC(=O)Cc1nnc2n(c1=O)CCN2c1cccc(Cl)c1 ZINC000103247542 219274490 /nfs/dbraw/zinc/27/44/90/219274490.db2.gz WRJLDYFSGSCHHH-UHFFFAOYSA-N 0 0 334.763 1.549 1 0 EDAFRN Cn1c2ccc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cc2[nH]c1=O ZINC000103252540 219276953 /nfs/dbraw/zinc/27/69/53/219276953.db2.gz GSUSNOPBSBVTRT-UHFFFAOYSA-N 0 0 328.376 1.166 1 0 EDAFRN COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1 ZINC000040394059 213296450 /nfs/dbraw/zinc/29/64/50/213296450.db2.gz FGADYIBOWLXZLA-AWEZNQCLSA-N 0 0 344.419 1.853 1 0 EDAFRN CCCC(=O)N[C@@](C(=O)OCC)(N1CCOCC1)C(F)(F)F ZINC000031871529 212755474 /nfs/dbraw/zinc/75/54/74/212755474.db2.gz FIUDVPUYCAIGIO-LBPRGKRZSA-N 0 0 326.315 1.057 1 0 EDAFRN Cc1ccc(NCCNC(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)nn1 ZINC000072302853 216141071 /nfs/dbraw/zinc/14/10/71/216141071.db2.gz BZAHVRCHCYLGGE-INIZCTEOSA-N 0 0 326.400 1.934 1 0 EDAFRN CC(C)(C)n1cc(C(=O)NCCN2CCOCC2)c2cccnc21 ZINC000072323131 216150155 /nfs/dbraw/zinc/15/01/55/216150155.db2.gz URBBCXOQAOXXLQ-UHFFFAOYSA-N 0 0 330.432 1.853 2 0 EDAFRN COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccc(F)cc1 ZINC000073142055 216354796 /nfs/dbraw/zinc/35/47/96/216354796.db2.gz WBFXCYPCNXSRCN-MRXNPFEDSA-N 0 0 336.388 1.985 1 0 EDAFRN CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3OC[C@@H]12 ZINC000073161677 216358671 /nfs/dbraw/zinc/35/86/71/216358671.db2.gz OCXLNZAETCAMGK-HOCLYGCPSA-N 0 0 340.339 1.366 1 0 EDAFRN Cc1ccc(S(=O)(=O)n2nnnc2-c2ccc3c(c2)OCO3)cc1 ZINC000073224666 216367307 /nfs/dbraw/zinc/36/73/07/216367307.db2.gz AYVXCXRAKNKWER-UHFFFAOYSA-N 0 0 344.352 1.614 1 0 EDAFRN Cn1cc(-c2cnc3nnn(Cc4ccc5ncncc5c4)c3n2)cn1 ZINC000095554232 218436251 /nfs/dbraw/zinc/43/62/51/218436251.db2.gz GOZJFYPHSFFUKS-UHFFFAOYSA-N 0 0 343.354 1.613 1 0 EDAFRN O=C(NC[C@H]1Cn2nnc(-c3ccncc3)c2CO1)c1ccsc1 ZINC000096069358 218567012 /nfs/dbraw/zinc/56/70/12/218567012.db2.gz OEQUFNYJHXLUBN-ZDUSSCGKSA-N 0 0 341.396 1.730 1 0 EDAFRN O=C([O-])c1cc2c(nc1-c1cncnc1)CC[N@@H+]([C@H]1CCOC1)CC2 ZINC000096067510 304228806 /nfs/dbraw/zinc/22/88/06/304228806.db2.gz KDUIDZUKCKNTEM-AWEZNQCLSA-N 0 0 340.383 1.426 1 0 EDAFRN O=C(Cn1c2ccccc2n(C[C@H]2CS2)c1=O)N1CCCCC1 ZINC000004904790 210317219 /nfs/dbraw/zinc/31/72/19/210317219.db2.gz ZOYAHMWCMWJQKQ-ZDUSSCGKSA-N 0 0 331.441 1.931 3 0 EDAFRN CCN1CNS(=O)(=O)c2cc(I)ccc21 ZINC000028656098 135741449 /nfs/dbraw/zinc/74/14/49/135741449.db2.gz KLHUQYLHBYNOKZ-UHFFFAOYSA-N 0 0 338.170 1.367 1 0 EDAFRN C[C@@H]1[C@H](C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@H]1O ZINC000169370971 226553323 /nfs/dbraw/zinc/55/33/23/226553323.db2.gz GLGFOGZGPWPWKD-WMFXKJRFSA-N 0 0 338.795 1.903 1 0 EDAFRN COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccnc1 ZINC000101725549 219159105 /nfs/dbraw/zinc/15/91/05/219159105.db2.gz YWDLIGCZTLDFJZ-COOUDCDJSA-N 0 0 342.355 1.133 1 0 EDAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2c[nH]nn2)c(F)c1 ZINC000003821137 210077481 /nfs/dbraw/zinc/07/74/81/210077481.db2.gz QNEOQUGEIALRQA-JTQLQIEISA-N 0 0 329.295 1.228 1 0 EDAFRN Cn1nc(C(N)=O)c2c1-c1nc(NCc3cccnc3)ncc1CC2 ZINC000045367562 213730938 /nfs/dbraw/zinc/73/09/38/213730938.db2.gz OPCCGXSXPYCKGR-UHFFFAOYSA-N 0 0 335.371 1.082 1 0 EDAFRN O=[N+]([O-])C1=C2N(Cc3cnc(Cl)s3)CCN2[C@H]2CC[C@@H]1O2 ZINC000103207640 219270047 /nfs/dbraw/zinc/27/00/47/219270047.db2.gz UFRSFWVAFBZPGI-DTWKUNHWSA-N 0 0 328.781 1.879 1 0 EDAFRN NC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1 ZINC000103248247 219275600 /nfs/dbraw/zinc/27/56/00/219275600.db2.gz ZGRBLUMHUGBAIH-UHFFFAOYSA-N 0 0 348.409 1.347 1 0 EDAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](Cc3ccc(-c4nn[nH]n4)cc3)CC[C@H]2C[NH2+]1 ZINC000040801007 213388771 /nfs/dbraw/zinc/38/87/71/213388771.db2.gz KPARJYKDRVLDID-BVUBDWEXSA-N 0 0 341.415 1.888 1 0 EDAFRN COCCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] ZINC000001663374 209777309 /nfs/dbraw/zinc/77/73/09/209777309.db2.gz NXIHDOWRGODOSC-UHFFFAOYSA-N 0 0 347.154 1.525 1 0 EDAFRN O=S(=O)(CC1=NCCO1)C1=NNC[C@H]1c1ccc(Cl)cc1 ZINC000072118666 216012128 /nfs/dbraw/zinc/01/21/28/216012128.db2.gz ORJAWZKJGWCVFF-NSHDSACASA-N 0 0 327.793 1.184 1 0 EDAFRN CC[N@@H+]1CCN(C)C[C@@H](NC(=O)c2cc(Cl)cn3ccnc23)C1 ZINC000022928237 212335861 /nfs/dbraw/zinc/33/58/61/212335861.db2.gz SQCJCBMXZOOJRE-CYBMUJFWSA-N 0 0 335.839 1.353 1 0 EDAFRN CCCC[C@H](CCN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000013536955 211573531 /nfs/dbraw/zinc/57/35/31/211573531.db2.gz QBQPXRKMZSXKAH-ZIAGYGMSSA-N 0 0 343.468 1.650 1 0 EDAFRN NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1 ZINC000095592989 218442601 /nfs/dbraw/zinc/44/26/01/218442601.db2.gz XWVDFYMCQBYNTI-UHFFFAOYSA-N 0 0 329.381 1.679 1 0 EDAFRN O=C(c1cscn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 ZINC000096064178 218558107 /nfs/dbraw/zinc/55/81/07/218558107.db2.gz ZTNUTIMTUFRCFL-CFVMTHIKSA-N 0 0 331.397 1.594 1 0 EDAFRN Cc1nc(CN2C[C@H]3CN(c4ncc(F)cn4)C[C@@H]3C2=O)cs1 ZINC000299843417 257655097 /nfs/dbraw/zinc/65/50/97/257655097.db2.gz RITGAXLQVJPNDW-GWCFXTLKSA-N 0 0 333.392 1.475 1 0 EDAFRN [NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386881 574417736 /nfs/dbraw/zinc/41/77/36/574417736.db2.gz SDCYPQLGJQGWEY-CYBMUJFWSA-N 0 0 341.371 1.405 1 0 endogenous,in-vitro EDAFRN Cc1n[nH]c2ccc(-c3cncc(OCCNS(C)(=O)=O)c3)cc12 ZINC000063539945 214760659 /nfs/dbraw/zinc/76/06/59/214760659.db2.gz CYLYPHIGBMPKCK-UHFFFAOYSA-N 0 0 346.412 1.861 1 0 EDAFRN O=C(NCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1O ZINC000003905335 210090261 /nfs/dbraw/zinc/09/02/61/210090261.db2.gz AKBSQCFRRYJKJD-IOQCUFBNSA-N 0 0 327.340 1.278 1 0 EDAFRN CNC(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264644 219279076 /nfs/dbraw/zinc/27/90/76/219279076.db2.gz PBZCTRLTPLJMHU-ZDUSSCGKSA-N 0 0 344.412 1.682 1 0 EDAFRN NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4c(Cl)csc4c32)N1 ZINC000040914549 213399009 /nfs/dbraw/zinc/39/90/09/213399009.db2.gz ZCIVBUMIZDDWIZ-DAXSKMNVSA-N 0 0 335.776 1.172 1 0 EDAFRN O=C1C=CC[C@H](C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/c2ccccc2)O1 ZINC000084154300 290965940 /nfs/dbraw/zinc/96/59/40/290965940.db2.gz QJVWVKROYUAXBN-CGBICUDZSA-N 0 0 332.396 1.825 1 0 biogenic,in-vitro EDAFRN O=C1c2cc3c(cc2O[C@@H]2CCCN12)C(=O)N(CC(F)(F)F)CO3 ZINC000072174836 216064974 /nfs/dbraw/zinc/06/49/74/216064974.db2.gz ZDQNJWVOKAEPRJ-GFCCVEGCSA-N 0 0 342.273 1.996 1 0 EDAFRN [NH3+][C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3/C=C\F)C1 ZINC000028477573 212620793 /nfs/dbraw/zinc/62/07/93/212620793.db2.gz ZFJVJVDQRNKOLC-FIFYQCSRSA-N 0 0 335.310 1.774 1 0 EDAFRN CCOC(=O)CC(=O)Nc1scnc1C(=O)Nc1nccs1 ZINC000028119365 212601108 /nfs/dbraw/zinc/60/11/08/212601108.db2.gz OOUWLDLZLGDRQA-UHFFFAOYSA-N 0 0 340.386 1.744 1 0 EDAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cccnc3nc2-1 ZINC000026402246 212519048 /nfs/dbraw/zinc/51/90/48/212519048.db2.gz CGNCUQQBPHHDIB-IBGZPJMESA-N 0 0 349.346 1.475 1 0 EDAFRN O[C@@H]1C=C[C@H](O)[C@H]2[C@@H](O)C=CC3(Oc4cccc5cccc(c54)O3)[C@H]12 ZINC000014958773 211778299 /nfs/dbraw/zinc/77/82/99/211778299.db2.gz VSMSWBOTOMYLOD-ZXGKTVMQSA-N 0 0 338.359 1.762 1 0 EDAFRN C[C@H]1[C@H]([NH3+])CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000009133422 211042619 /nfs/dbraw/zinc/04/26/19/211042619.db2.gz BYUOTYDQGYSLFD-ISVAXAHUSA-N 0 0 331.347 1.710 1 0 EDAFRN C[C@@H]1N(CC2CC2)C(=O)COC12CCN(C(=O)c1ccno1)CC2 ZINC000096092750 218587640 /nfs/dbraw/zinc/58/76/40/218587640.db2.gz HYLKVOGZUZGIID-LBPRGKRZSA-N 0 0 333.388 1.307 1 0 EDAFRN Cc1occc1C(=O)N1CCCn2cnc(CN3CCCC3=O)c2C1 ZINC000096084643 218583190 /nfs/dbraw/zinc/58/31/90/218583190.db2.gz GMLFGTBDTCMUSM-UHFFFAOYSA-N 0 0 342.399 1.953 1 0 EDAFRN CCN1c2ncccc2C(=O)Nc2c(C)cc(N(C)CCO)nc21 ZINC000006385187 210626383 /nfs/dbraw/zinc/62/63/83/210626383.db2.gz PKTDOGBMTZCKJY-UHFFFAOYSA-N 0 0 327.388 1.937 1 0 EDAFRN Cc1nc(CN2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cs1 ZINC000299841956 257656102 /nfs/dbraw/zinc/65/61/02/257656102.db2.gz FXYMNQBFUXCVSI-KBPBESRZSA-N 0 0 330.457 1.994 1 0 EDAFRN COc1cc(N2C[C@H]3COC[C@@]3(COCc3ccncc3)C2)ncn1 ZINC000299841794 257656378 /nfs/dbraw/zinc/65/63/78/257656378.db2.gz NGXAKISESKJDKD-YJBOKZPZSA-N 0 0 342.399 1.550 1 0 EDAFRN CN(C)c1cccc(-c2cnc(N3CCC(C(N)=O)CC3)nc2)c1 ZINC000036381449 132391930 /nfs/dbraw/zinc/39/19/30/132391930.db2.gz VDUAJERSEOWBGP-UHFFFAOYSA-N 0 0 325.416 1.911 3 0 EDAFRN C[C@H]1C(=O)[C@]23C[C@@]1(O)CC[C@]2(C)[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2CC3 ZINC000095919180 560054645 /nfs/dbraw/zinc/05/46/45/560054645.db2.gz VRLSVXVVIDFQKV-UCGUWYOBSA-N 0 0 348.439 1.980 1 0 biogenic,in-vitro EDAFRN Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCCO)c1 ZINC000003833869 210079061 /nfs/dbraw/zinc/07/90/61/210079061.db2.gz DZZBAINGKYKBHW-UHFFFAOYSA-N 0 0 346.427 1.834 1 0 EDAFRN COc1cccc(C2=NN3C(c4snnc4C)=NN[C@H]3S2)c1 ZINC000103221030 219271899 /nfs/dbraw/zinc/27/18/99/219271899.db2.gz IJGBTEQNJADCKU-CYBMUJFWSA-N 0 0 332.414 1.814 1 0 EDAFRN O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1 ZINC000040879223 213396824 /nfs/dbraw/zinc/39/68/24/213396824.db2.gz RVZNBCNIQICCAZ-UHFFFAOYSA-N 0 0 344.758 1.424 1 0 EDAFRN COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1nn[nH]n1 ZINC000040421419 213301221 /nfs/dbraw/zinc/30/12/21/213301221.db2.gz XRCWMLVPRKTAQG-UHFFFAOYSA-N 0 0 342.363 1.745 1 0 EDAFRN CC(C)N1CCN(C(=O)c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1 ZINC000072179609 216065718 /nfs/dbraw/zinc/06/57/18/216065718.db2.gz QDPDRXXIJJDDNM-UHFFFAOYSA-N 0 0 340.427 1.614 1 0 EDAFRN O=C(NCCC=C1NC(=S)NC1=O)c1ccc2c(c1)COC2=O ZINC000073240064 216368198 /nfs/dbraw/zinc/36/81/98/216368198.db2.gz RUSXVRIPDMHINE-BIIKFXOESA-N 0 0 331.353 1.205 1 0 EDAFRN C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)C1 ZINC000020688574 212162003 /nfs/dbraw/zinc/16/20/03/212162003.db2.gz LTOJBZDJYANNAZ-HZSPNIEDSA-N 0 0 343.493 1.200 1 0 EDAFRN CCc1ccccc1NC(=O)COC(=O)[C@@H]1[C@@H]2C(=O)O[C@H]3C[C@@H]1C[C@@H]23 ZINC000013517148 211568991 /nfs/dbraw/zinc/56/89/91/211568991.db2.gz LWDAHNBEEPVMJF-IEUWLHLMSA-N 0 0 343.379 1.928 1 0 EDAFRN COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1/C=C/c1ccccc1 ZINC000012384282 211363476 /nfs/dbraw/zinc/36/34/76/211363476.db2.gz QIHLJTBQJBLTBV-FAWRHQAUSA-N 0 0 346.379 1.618 1 0 EDAFRN COc1ccnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C ZINC000009571632 211102250 /nfs/dbraw/zinc/10/22/50/211102250.db2.gz XXYXKKKAGAEHIH-UHFFFAOYSA-N 0 0 349.749 1.945 3 0 EDAFRN O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1 ZINC000096063872 296298882 /nfs/dbraw/zinc/29/88/82/296298882.db2.gz CVZXHIXAUHYZIS-KGLIPLIRSA-N 0 0 328.397 1.554 1 0 EDAFRN COC[C@H]1c2c(cnn2C)CCN1C(=O)c1ccc2c(c1)OCO2 ZINC000096068181 218566300 /nfs/dbraw/zinc/56/63/00/218566300.db2.gz WPXUZPSKAOHTGG-ZDUSSCGKSA-N 0 0 329.356 1.535 1 0 EDAFRN Cc1c(N(C)CC[NH3+])c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520740 210646254 /nfs/dbraw/zinc/64/62/54/210646254.db2.gz PFOJPSBVUTXSNR-UHFFFAOYSA-N 0 0 333.363 1.718 1 0 EDAFRN Cc1cc(C)cc(C(=O)O[C@H]2C=C[C@H](n3ccc(=O)[nH]c3=O)C2)c1 ZINC000169327494 226544758 /nfs/dbraw/zinc/54/47/58/226544758.db2.gz MKFDSMCDCMFJSY-GJZGRUSLSA-N 0 0 326.352 1.880 1 0 EDAFRN CCOC(=O)Cn1c2cccnc2n(-c2ccc3c(c2)OCO3)c1=O ZINC000139091286 528920423 /nfs/dbraw/zinc/92/04/23/528920423.db2.gz BKKSYUVUPUPHTO-UHFFFAOYSA-N 0 0 341.323 1.479 1 0 EDAFRN CSCC[C@@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](C)COC1=O ZINC000003965020 210095988 /nfs/dbraw/zinc/09/59/88/210095988.db2.gz JCMPDFWMPUSKDF-PWDGOWMUSA-N 0 0 343.445 1.543 1 0 EDAFRN COc1cccc(C2=NN3C(c4snnc4C)=NN[C@@H]3S2)c1 ZINC000103221031 219271756 /nfs/dbraw/zinc/27/17/56/219271756.db2.gz IJGBTEQNJADCKU-ZDUSSCGKSA-N 0 0 332.414 1.814 1 0 EDAFRN COC(=O)[C@H](CO)NC(=O)c1cnc2c(Cl)cccc2c1Cl ZINC000040846813 213392876 /nfs/dbraw/zinc/39/28/76/213392876.db2.gz NCQRVNZTABWPJZ-JTQLQIEISA-N 0 0 343.166 1.805 1 0 EDAFRN CC(=O)c1cc2ncc(C(=O)NCCCN3CCOCC3)cc2[nH]1 ZINC000072322847 216150029 /nfs/dbraw/zinc/15/00/29/216150029.db2.gz YXPPIPZWTOOHIM-UHFFFAOYSA-N 0 0 330.388 1.218 2 0 EDAFRN O=C(c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)c1cccnc1 ZINC000029058730 212650347 /nfs/dbraw/zinc/65/03/47/212650347.db2.gz CLTIQWYEYXZHRK-UHFFFAOYSA-N 0 0 325.715 1.795 1 0 EDAFRN CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1 ZINC000020234185 212113333 /nfs/dbraw/zinc/11/33/33/212113333.db2.gz MHGGMUPXZHLTJF-UHFFFAOYSA-N 0 0 331.441 1.405 3 0 EDAFRN Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCCCO2)cc1 ZINC000012459522 211388514 /nfs/dbraw/zinc/38/85/14/211388514.db2.gz BQWUWNNGMQSMLQ-MRXNPFEDSA-N 0 0 331.416 1.240 1 0 EDAFRN O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccccc1 ZINC000004845612 210297830 /nfs/dbraw/zinc/29/78/30/210297830.db2.gz SPMAHTVCNJFVHN-AZQPONJRSA-N 0 0 339.347 1.220 1 0 EDAFRN C[C@@H](O)c1nccc(N2CCN(c3nc4cnccc4o3)CC2)n1 ZINC000013472171 135701047 /nfs/dbraw/zinc/70/10/47/135701047.db2.gz OVHBJXLSBGQTDH-LLVKDONJSA-N 0 0 326.360 1.393 1 0 EDAFRN O=C(NC1CC1)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2 ZINC000020724211 295607151 /nfs/dbraw/zinc/60/71/51/295607151.db2.gz KEOJETIEAPFPHJ-MRXNPFEDSA-N 0 0 333.413 1.281 1 0 EDAFRN COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C[C@@H](O)O[C@@H]1O2 ZINC000000402701 560126191 /nfs/dbraw/zinc/12/61/91/560126191.db2.gz PFQSKXVNBUHPIW-FLMXLMKFSA-N 0 0 330.292 1.471 1 0 endogenous,in-man EDAFRN CC(C)=CCC[C@@](C)(O)[C@@]1(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@H]1O ZINC000095914243 290959138 /nfs/dbraw/zinc/95/91/38/290959138.db2.gz HUHFSXQUPUXLLB-WRQOLXDDSA-N 0 0 330.421 1.052 1 0 biogenic,in-vitro EDAFRN CCOC(=O)C[C@@H]1NN=C2N(c3ccc(Cl)cc3)CCN2C1=O ZINC000028869697 212641162 /nfs/dbraw/zinc/64/11/62/212641162.db2.gz VZKKHBYPNDGPAO-LBPRGKRZSA-N 0 0 336.779 1.185 1 0 EDAFRN CNc1cccc(C[C@@H]2COCCN(C(=O)c3cncs3)C2)n1 ZINC000072388188 216188275 /nfs/dbraw/zinc/18/82/75/216188275.db2.gz FDLNFYCSRFUARW-LBPRGKRZSA-N 0 0 332.429 1.911 1 0 EDAFRN CN1C(=O)c2ccc(Br)cc2[C@]2(CC(=O)NC2=O)C1=O ZINC000026172083 212509185 /nfs/dbraw/zinc/50/91/85/212509185.db2.gz NMDSFSRYUNPVIJ-ZDUSSCGKSA-N 0 0 337.129 1.186 1 0 EDAFRN CC(C)NC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O ZINC000008603441 210971650 /nfs/dbraw/zinc/97/16/50/210971650.db2.gz VCGZUJAHUPPUEA-UHFFFAOYSA-N 0 0 335.433 1.670 1 0 EDAFRN O=C(Cn1ncc2c1c1ccccc1oc2=O)NC[C@H]1CCCO1 ZINC000004992550 210353053 /nfs/dbraw/zinc/35/30/53/210353053.db2.gz RRFGOQCRZKOLDC-LLVKDONJSA-N 0 0 327.340 1.438 3 0 aggregator EDAFRN O=C(C[S@](=O)CC(=O)Nc1cccnc1)Nc1ccc(F)cc1 ZINC000004858527 210303426 /nfs/dbraw/zinc/30/34/26/210303426.db2.gz HFHPQAOXQJHQGS-HSZRJFAPSA-N 0 0 335.360 1.547 3 0 EDAFRN COC[C@H]1c2nnn(C)c2CCN1C(=O)COc1ccccc1C ZINC000096068709 257698294 /nfs/dbraw/zinc/69/82/94/257698294.db2.gz BKVMAEOXUALJOO-AWEZNQCLSA-N 0 0 330.388 1.275 1 0 EDAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccc(-c4nn[nH]n4)cc3)CC[C@@H]2C[NH2+]1 ZINC000169301071 226238467 /nfs/dbraw/zinc/23/84/67/226238467.db2.gz SXLQOFYKBAOYAZ-YJNKXOJESA-N 0 0 327.388 1.813 1 0 EDAFRN Cc1ccc2c(c1)[C@@]1(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)C(=O)N2 ZINC000049808240 214033527 /nfs/dbraw/zinc/03/35/27/214033527.db2.gz MFOFQOZWYJGNPU-GDZNZVCISA-N 0 0 343.408 1.049 1 0 EDAFRN COCCNC(=O)[C@H]1CCCN(C(=O)c2ccnc(Cl)c2)CC1 ZINC000061927885 214686866 /nfs/dbraw/zinc/68/68/66/214686866.db2.gz HKZOIPORGHZKOE-LBPRGKRZSA-N 0 0 339.823 1.740 3 0 EDAFRN O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2[C@@H]1CO ZINC000049069820 213983549 /nfs/dbraw/zinc/98/35/49/213983549.db2.gz XJXQJWGKRLKOFX-ZDUSSCGKSA-N 0 0 327.793 1.344 1 0 EDAFRN CCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC ZINC000004353979 210177424 /nfs/dbraw/zinc/17/74/24/210177424.db2.gz HQZHDTWDPMOFLB-UHFFFAOYSA-N 0 0 342.465 1.218 3 0 EDAFRN Cc1ccc(C(=O)c2nc(C(=O)NCCO)nc3ccccc32)cc1 ZINC000036389434 213093537 /nfs/dbraw/zinc/09/35/37/213093537.db2.gz NFDQUZGUMGAREG-UHFFFAOYSA-N 0 0 335.363 1.891 3 0 EDAFRN C[C@@](O)(CN(C1CC1)S(=O)(=O)c1ccc(O)cc1)c1cc[nH]n1 ZINC000072124571 216016240 /nfs/dbraw/zinc/01/62/40/216016240.db2.gz RIXVEKJKCQNAHN-OAHLLOKOSA-N 0 0 337.401 1.176 1 0 EDAFRN C[C@@H]1CC(=O)[C@@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O ZINC000014616090 560223163 /nfs/dbraw/zinc/22/31/63/560223163.db2.gz HRKDTQUJICJRIH-ZQELIYSOSA-N 0 0 340.331 1.099 1 0 in-vitro EDAFRN O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(Cc2ccncc2)C(=O)C1 ZINC000098083607 219081056 /nfs/dbraw/zinc/08/10/56/219081056.db2.gz WUIOHCIQBGGNPK-UHFFFAOYSA-N 0 0 348.362 1.574 1 0 EDAFRN O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1cccs1 ZINC000103199406 219268676 /nfs/dbraw/zinc/26/86/76/219268676.db2.gz ICBRJMCZWZZSHX-LLVKDONJSA-N 0 0 332.406 1.883 1 0 EDAFRN COCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1cccnc1 ZINC000103253030 219276675 /nfs/dbraw/zinc/27/66/75/219276675.db2.gz YNJGXQUCPIAZIC-OAHLLOKOSA-N 0 0 342.351 1.671 1 0 EDAFRN O=C1c2cc(-c3ccc(Cl)cc3)nn2CCN1CCOCCO ZINC000071295788 215755903 /nfs/dbraw/zinc/75/59/03/215755903.db2.gz JUYCRYDYSAFZBX-UHFFFAOYSA-N 0 0 335.791 1.668 1 0 EDAFRN CNc1nn2c(nc(C)cc2NC)c1S(=O)(=O)c1ccccc1 ZINC000073196035 216361962 /nfs/dbraw/zinc/36/19/62/216361962.db2.gz VEWOPPFEGYCBTE-UHFFFAOYSA-N 0 0 331.401 1.954 1 0 EDAFRN CS(=O)(=O)c1ccc(-c2ccc3c(N)c(C(N)=O)nnc3c2)cc1 ZINC000095592785 218442945 /nfs/dbraw/zinc/44/29/45/218442945.db2.gz LGJDNSHFSUCVIW-UHFFFAOYSA-N 0 0 342.380 1.381 1 0 EDAFRN CCN(CC)Nc1c(=O)c(=O)c1Nc1cccc(C(=O)N(C)C)c1O ZINC000101295203 219121174 /nfs/dbraw/zinc/12/11/74/219121174.db2.gz OXXWFUQKMJSKBO-UHFFFAOYSA-N 0 0 346.387 1.102 1 0 EDAFRN CCC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000101544455 219134116 /nfs/dbraw/zinc/13/41/16/219134116.db2.gz FXBSXRLWDPFQAV-JOCQHMNTSA-N 0 0 328.409 1.941 1 0 EDAFRN COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccncc1 ZINC000101556400 219136436 /nfs/dbraw/zinc/13/64/36/219136436.db2.gz YSYHKQXCPQMELB-JASJWYONSA-N 0 0 342.355 1.133 1 0 EDAFRN COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1 ZINC000040893540 213398108 /nfs/dbraw/zinc/39/81/08/213398108.db2.gz LSCBKQOZIVXZJF-UHFFFAOYSA-N 0 0 330.369 1.590 1 0 EDAFRN CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000038462749 213208647 /nfs/dbraw/zinc/20/86/47/213208647.db2.gz VUZMPNMNJBGOKE-IHRRRGAJSA-N 0 0 343.468 1.116 1 0 EDAFRN O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)NC1CCCC1 ZINC000021529632 212229324 /nfs/dbraw/zinc/22/93/24/212229324.db2.gz NNMFQQJXASNNIW-UHFFFAOYSA-N 0 0 329.404 1.378 1 0 EDAFRN COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H](C(=O)OC)[C@H]1c1ccc[nH]1 ZINC000017220858 211960003 /nfs/dbraw/zinc/96/00/03/211960003.db2.gz WJVLFMVJYIMZOE-VBQJREDUSA-N 0 0 334.372 1.397 1 0 EDAFRN Cc1cc(C)c(C(=O)N2CCC[C@@H](CNS(=O)(=O)N(C)C)C2)o1 ZINC000012431576 211378821 /nfs/dbraw/zinc/37/88/21/211378821.db2.gz KSYMBHRZMAYREH-ZDUSSCGKSA-N 0 0 343.449 1.145 3 0 EDAFRN O=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1ccccc1 ZINC000006751471 210701635 /nfs/dbraw/zinc/70/16/35/210701635.db2.gz SKFMFIMPABFXRG-UHFFFAOYSA-N 0 0 332.363 1.966 1 0 EDAFRN COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)[C@H](O)C2=O ZINC000100825631 560052501 /nfs/dbraw/zinc/05/25/01/560052501.db2.gz SVPNMFZMHPLGRR-IAGOWNOFSA-N 0 0 332.308 1.792 1 0 endogenous,in-man EDAFRN COC(=O)[C@@]1(OC)c2c(n(C)c3ccccc3c2=O)C1(OC)OC ZINC000013429389 560216678 /nfs/dbraw/zinc/21/66/78/560216678.db2.gz NHKNWPBMUGPFEK-INIZCTEOSA-N 0 0 333.340 1.012 1 0 biogenic,in-vitro EDAFRN O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccc(F)c1 ZINC000004564612 210222573 /nfs/dbraw/zinc/22/25/73/210222573.db2.gz CHLKQRUPGWGTPZ-CJXOWJITSA-N 0 0 328.343 1.961 1 0 EDAFRN C[C@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000100589950 219101799 /nfs/dbraw/zinc/10/17/99/219101799.db2.gz KMIAQYNPLUUBOZ-UTLUCORTSA-N 0 0 347.396 1.125 3 0 EDAFRN CCOC(=O)C(=O)C1C(=O)N(C)C(=O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102978224 219245163 /nfs/dbraw/zinc/24/51/63/219245163.db2.gz UKOFLSJBIDKEGM-VEOJIXDASA-N 0 0 349.339 1.161 1 0 EDAFRN Nc1nc2c(nnn2Cc2ccc3n[nH]cc3c2)c(-c2ccco2)n1 ZINC000040875311 213396467 /nfs/dbraw/zinc/39/64/67/213396467.db2.gz YDOSDBSTLFYMFG-UHFFFAOYSA-N 0 0 332.327 1.988 1 0 EDAFRN COC(=O)[C@]1(OC)c2c(n(C)c3ccccc3c2=O)C1(OC)OC ZINC000013429387 290961548 /nfs/dbraw/zinc/96/15/48/290961548.db2.gz NHKNWPBMUGPFEK-MRXNPFEDSA-N 0 0 333.340 1.012 1 0 biogenic,in-vitro EDAFRN CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] ZINC000040380222 213295001 /nfs/dbraw/zinc/29/50/01/213295001.db2.gz FRHZWJXJSZIQIM-UHFFFAOYSA-N 0 0 340.335 1.959 1 0 EDAFRN CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1Cl ZINC000039333561 213233903 /nfs/dbraw/zinc/23/39/03/213233903.db2.gz SMSKWQREPCWFLT-UHFFFAOYSA-N 0 0 342.735 1.343 1 0 EDAFRN COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc(N)cc1 ZINC000073196748 216361806 /nfs/dbraw/zinc/36/18/06/216361806.db2.gz JXZKUKNAQZGWKV-INIZCTEOSA-N 0 0 333.413 1.428 1 0 EDAFRN COc1cc(OC)c(S(=O)(=O)N2CCC[C@H]2C)cc1NC(C)=O ZINC000073258852 216370214 /nfs/dbraw/zinc/37/02/14/216370214.db2.gz VDICFNLNSAAOEC-SNVBAGLBSA-N 0 0 342.417 1.835 1 0 EDAFRN CCCOC(=O)[C@@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCCC ZINC000012478745 211392030 /nfs/dbraw/zinc/39/20/30/211392030.db2.gz HOROARFPHFSYJN-OUAUKWLOSA-N 0 0 344.433 1.507 3 0 EDAFRN Cc1ccc2c(c1)N([C@H](C)C(=O)NCc1ccccn1)C(=O)CO2 ZINC000000423174 135650051 /nfs/dbraw/zinc/65/00/51/135650051.db2.gz ILGPUZAZJFUNIM-CYBMUJFWSA-N 0 0 325.368 1.820 3 0 EDAFRN O=C(NCN1CCN(c2cccc(Cl)c2)CC1)c1cnccn1 ZINC000028572404 135740941 /nfs/dbraw/zinc/74/09/41/135740941.db2.gz HWHUWCAMWXXMIZ-UHFFFAOYSA-N 0 0 331.807 1.640 1 0 EDAFRN CN(C)S(=O)(=O)N1CCC2(CC1)CC(=O)N(C)c1ccccc12 ZINC000096080294 282158897 /nfs/dbraw/zinc/15/88/97/282158897.db2.gz LUFDFDNCXLEEOZ-UHFFFAOYSA-N 0 0 337.445 1.193 1 0 EDAFRN O=C1NCc2cc(-c3ccc(C=C4NC(=S)NC4=O)nc3)ccc21 ZINC000103234948 219273759 /nfs/dbraw/zinc/27/37/59/219273759.db2.gz ASABPQJSRGUBJG-MKMNVTDBSA-N 0 0 336.376 1.337 1 0 EDAFRN O=c1cc(N2CCOCC2)nc2n(Cc3ccccc3F)ccn21 ZINC000073311478 216377196 /nfs/dbraw/zinc/37/71/96/216377196.db2.gz SUDUTFLXOYBDFR-UHFFFAOYSA-N 0 0 328.347 1.520 1 0 EDAFRN COCCNC(=O)[C@@]1(C(F)(F)F)C/C(=C\CCO)CCCO1 ZINC000013829218 211646988 /nfs/dbraw/zinc/64/69/88/211646988.db2.gz ZSWAOQKRCRLIKI-XFVCYKSVSA-N 0 0 325.327 1.559 1 0 EDAFRN CCCCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO ZINC000084722914 217636232 /nfs/dbraw/zinc/63/62/32/217636232.db2.gz FROIHLVJACUFOI-WQLSENKSSA-N 0 0 347.419 1.583 1 0 EDAFRN Cc1cccc(C)c1OCc1cc(C(=O)N2CCC[C@H]2C(N)=O)no1 ZINC000012314777 211344421 /nfs/dbraw/zinc/34/44/21/211344421.db2.gz CHCIFFVFFWNYRO-HNNXBMFYSA-N 0 0 343.383 1.960 3 0 EDAFRN Cc1cnc(N2CCn3cc(CNC(=O)CC4CC4)nc3C2)nc1 ZINC000096068029 257697849 /nfs/dbraw/zinc/69/78/49/257697849.db2.gz SRMRVSLEMMYICP-UHFFFAOYSA-N 0 0 326.404 1.418 1 0 EDAFRN O=C(CCc1ccccc1)N1CCn2cc(Cn3cncn3)nc2C1 ZINC000096068002 257697903 /nfs/dbraw/zinc/69/79/03/257697903.db2.gz PNYCUQUSSCMMHY-UHFFFAOYSA-N 0 0 336.399 1.498 1 0 EDAFRN CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1 ZINC000004057164 210108655 /nfs/dbraw/zinc/10/86/55/210108655.db2.gz JESKUOSSCXEONE-UHFFFAOYSA-N 0 0 329.385 1.265 3 0 EDAFRN CNc1nn2c(nc(CO)cc2C)c1S(=O)(=O)c1ccccc1 ZINC000066079256 215008089 /nfs/dbraw/zinc/00/80/89/215008089.db2.gz XAXZRPBFUDLBQY-UHFFFAOYSA-N 0 0 332.385 1.405 1 0 EDAFRN COc1ccc2oc(N3CCN(c4ncccn4)CC3)cc(=O)c2c1 ZINC000103064837 219251275 /nfs/dbraw/zinc/25/12/75/219251275.db2.gz SGVCCVQANVJHLX-UHFFFAOYSA-N 0 0 338.367 1.918 1 0 EDAFRN CCOC(=O)Cc1nnc2n(c1=O)CCN2c1ccc(Cl)cc1 ZINC000103247544 219274523 /nfs/dbraw/zinc/27/45/23/219274523.db2.gz IELUITUZYSRJOR-UHFFFAOYSA-N 0 0 334.763 1.549 1 0 EDAFRN CCCn1c(=O)c2c([nH]c3nc(C)cn32)n(Cc2cccnc2)c1=O ZINC000040873620 213396544 /nfs/dbraw/zinc/39/65/44/213396544.db2.gz WWYGZOMPIIJQPI-UHFFFAOYSA-N 0 0 338.371 1.301 1 0 EDAFRN C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(F)C[C@H](O)[C@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O ZINC000040395434 213297412 /nfs/dbraw/zinc/29/74/12/213297412.db2.gz PZYUJLLQZMNULQ-AWXMSMSVSA-N 0 0 340.435 1.993 1 0 EDAFRN NS(=O)(=O)NCCCCCC(=O)Nc1cccc2cccnc21 ZINC000040379808 213294998 /nfs/dbraw/zinc/29/49/98/213294998.db2.gz IQEBALPYRTUOEG-UHFFFAOYSA-N 0 0 336.417 1.527 1 0 in-vivo EDAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@@H]2c1ccc(OC)c(OC)c1 ZINC000071340939 215764118 /nfs/dbraw/zinc/76/41/18/215764118.db2.gz SHRQDZCKNABABU-CRAIPNDOSA-N 0 0 348.351 1.808 1 0 EDAFRN CNc1cc2c(nn1)CCN(C(=O)c1ccccc1-n1cccn1)C2 ZINC000071860154 215891391 /nfs/dbraw/zinc/89/13/91/215891391.db2.gz YZJMBWBXPQQNEU-UHFFFAOYSA-N 0 0 334.383 1.903 1 0 EDAFRN CN1C(=O)c2cccc(CNc3cccc(S(N)(=O)=O)c3)c2C1=O ZINC000072111465 216010721 /nfs/dbraw/zinc/01/07/21/216010721.db2.gz DBTIHIWSZZEIFP-UHFFFAOYSA-N 0 0 345.380 1.172 1 0 EDAFRN O=C([O-])CN1CCc2cc(OCCC3CC[NH2+]CC3)ccc2C1=O ZINC000013763513 211634280 /nfs/dbraw/zinc/63/42/80/211634280.db2.gz RFWDFMYJSWZQGL-UHFFFAOYSA-N 0 0 332.400 1.538 1 0 EDAFRN COC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1 ZINC000012631890 211427151 /nfs/dbraw/zinc/42/71/51/211427151.db2.gz DZQVQYBGOTZLGS-ZNMIVQPWSA-N 0 0 330.384 1.502 1 0 EDAFRN Cc1cc(-c2ccncc2)nnc1N1CCN(c2ncccn2)CC1 ZINC000095573154 218439006 /nfs/dbraw/zinc/43/90/06/218439006.db2.gz WWRFBRCNXFGUTL-UHFFFAOYSA-N 0 0 333.399 1.964 1 0 EDAFRN CN(C)C(=O)N1CCc2c(nnn2C)[C@@H]1COCc1ccccc1 ZINC000096068749 218566574 /nfs/dbraw/zinc/56/65/74/218566574.db2.gz UYXKIQQRYPIVPP-HNNXBMFYSA-N 0 0 329.404 1.613 1 0 EDAFRN O=C(c1cccnc1)N1C[C@@H]2C(=O)N(Cc3cccc(F)c3)C[C@H]2C1 ZINC000299842446 257656315 /nfs/dbraw/zinc/65/63/15/257656315.db2.gz GKSAOQDOYBSYIO-RDJZCZTQSA-N 0 0 339.370 1.951 1 0 EDAFRN C[C@@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000169295468 533610290 /nfs/dbraw/zinc/61/02/90/533610290.db2.gz BVTGEMDEGYHAAO-CTGQQHBGSA-N 0 0 330.428 1.879 1 0 EDAFRN CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccco1 ZINC000025495127 285856049 /nfs/dbraw/zinc/85/60/49/285856049.db2.gz FDERVCFEOHKBSB-VMUDFCTBSA-N 0 0 338.356 1.446 1 0 EDAFRN CC(=O)N[C@H]1c2cc(Cl)ccc2N(CCN2CCOCC2)C1=O ZINC000096129680 442041221 /nfs/dbraw/zinc/04/12/21/442041221.db2.gz YFSLAAWAJOSJRD-HNNXBMFYSA-N 0 0 337.807 1.196 3 0 EDAFRN C[C@@H]1C[C@@]2(CC[C@@H]3CN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CC[C@@]42O3)OC1=O ZINC000095912492 560057119 /nfs/dbraw/zinc/05/71/19/560057119.db2.gz GRCVOPKGGZCLPF-VKVFFFDGSA-N 0 0 335.400 1.613 1 0 biogenic,in-vitro EDAFRN Cc1nn([C@H](C)C(=O)NC[C@@H]2CCCO2)c(=O)c2cc3occc3n21 ZINC000004101153 210120328 /nfs/dbraw/zinc/12/03/28/210120328.db2.gz HKGZTRVGKAGJFG-PWSUYJOCSA-N 0 0 344.371 1.407 3 0 EDAFRN CN(C)c1cccc(-c2nnc(N3CCC(C(N)=O)CC3)s2)c1 ZINC000066148571 215017223 /nfs/dbraw/zinc/01/72/23/215017223.db2.gz SAECCWGUNHTKAI-UHFFFAOYSA-N 0 0 331.445 1.973 1 0 EDAFRN [NH3+][C@@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)C1 ZINC000103282383 219282416 /nfs/dbraw/zinc/28/24/16/219282416.db2.gz OYWIWUJZRKTRLO-LLVKDONJSA-N 0 0 327.384 1.962 1 0 EDAFRN CNc1cccc(C[C@H]2COCCN(C(=O)c3cncs3)C2)n1 ZINC000072388187 216188049 /nfs/dbraw/zinc/18/80/49/216188049.db2.gz FDLNFYCSRFUARW-GFCCVEGCSA-N 0 0 332.429 1.911 1 0 EDAFRN CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c([S@](C)=O)c2)C(=O)O1 ZINC000011524865 211220497 /nfs/dbraw/zinc/22/04/97/211220497.db2.gz YAVVBRBWPASQTE-DAOPMYJZSA-N 0 0 338.385 1.088 1 0 EDAFRN O=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000005594800 210498539 /nfs/dbraw/zinc/49/85/39/210498539.db2.gz ZANYMBSKGFGGCY-UHFFFAOYSA-N 0 0 335.574 1.899 1 0 EDAFRN Cc1nc(N(C)C)nc2c1COC[C@]21CCN(C(=O)NC(C)C)C1 ZINC000096244478 293289796 /nfs/dbraw/zinc/28/97/96/293289796.db2.gz XGCOQRHSFWAUBN-QGZVFWFLSA-N 0 0 333.436 1.443 1 0 EDAFRN Cc1cccc(C)c1NC(=O)[C@H](CN1CCOCC1)N1CCOCC1 ZINC000026007096 202137149 /nfs/dbraw/zinc/13/71/49/202137149.db2.gz XNPRRVJZCJKZIO-KRWDZBQOSA-N 0 0 347.459 1.275 1 0 EDAFRN NS(=O)(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1 ZINC000026649582 202146470 /nfs/dbraw/zinc/14/64/70/202146470.db2.gz UEUGMCJMIGAQCW-UHFFFAOYSA-N 0 0 327.369 1.930 1 0 EDAFRN CNP1(NC)=NP(N2CC2)(N2CC2)=NP(NC)(NC)=N1 ZINC000028764114 202176512 /nfs/dbraw/zinc/17/65/12/202176512.db2.gz VWUIOOVOZAXLCD-UHFFFAOYSA-N 0 0 339.265 1.347 1 0 EDAFRN CCOc1ccc2c(c1)n1ncc(C(=O)c3cccnc3)c1n[n+]2[O-] ZINC000029058611 202180662 /nfs/dbraw/zinc/18/06/62/202180662.db2.gz GIILAQJWQFIMJP-UHFFFAOYSA-N 0 0 335.323 1.541 1 0 EDAFRN CC(=O)Nc1cncc(-c2cccc(C(=O)N3CCOCC3)c2)n1 ZINC000061902212 202791625 /nfs/dbraw/zinc/79/16/25/202791625.db2.gz TZRRNHGPKHRYCX-UHFFFAOYSA-N 0 0 326.356 1.574 3 0 EDAFRN Cc1ccc2c(c1)N(CCC(=O)NC[C@H]1CCCO1)C(=O)[C@@H](C)O2 ZINC000000423218 135650000 /nfs/dbraw/zinc/65/00/00/135650000.db2.gz VJMZQLGOFMMVKW-ZIAGYGMSSA-N 0 0 332.400 1.794 1 0 EDAFRN C[C@H](C(=O)N1CCC(C(N)=O)CC1)n1sc2ccccc2c1=O ZINC000006799817 201698639 /nfs/dbraw/zinc/69/86/39/201698639.db2.gz OJJIEKFMZDNEFB-SNVBAGLBSA-N 0 0 333.413 1.348 1 0 EDAFRN COc1ccc(OC)c2c1c(C(=O)NCCN1CCOCC1)cn2C ZINC000026157297 202139162 /nfs/dbraw/zinc/13/91/62/202139162.db2.gz XQUNFLUPXBZFFZ-UHFFFAOYSA-N 0 0 347.415 1.258 1 0 EDAFRN O=C(C1CCOCC1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 ZINC000026178283 202139673 /nfs/dbraw/zinc/13/96/73/202139673.db2.gz BYGHZELJPPDZOW-QGZVFWFLSA-N 0 0 328.412 1.771 1 0 EDAFRN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)[C@H]2SC1 ZINC000026568549 202145203 /nfs/dbraw/zinc/14/52/03/202145203.db2.gz PXUFHIOPDKUYMG-JOYOIKCWSA-N 0 0 331.365 1.399 1 0 EDAFRN C[C@H]1[C@H]([NH3+])CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C(C)(C)C ZINC000027422857 202155243 /nfs/dbraw/zinc/15/52/43/202155243.db2.gz XLBHVOITYNRFPI-QPUJVOFHSA-N 0 0 348.378 1.525 1 0 EDAFRN O=C([C@@H]1CCC(=O)N1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 ZINC000071319221 203092707 /nfs/dbraw/zinc/09/27/07/203092707.db2.gz UBGHTIXJJGYNFD-NHAYFPRASA-N 0 0 342.439 1.944 1 0 EDAFRN CN1C=c2c3c(ccc2=C2C=C[C@H]4C=C5OCOC5=CC4=C21)OCO3 ZINC000073311384 203262943 /nfs/dbraw/zinc/26/29/43/203262943.db2.gz DAIPZLQESGBARW-NSHDSACASA-N 0 0 333.343 1.475 1 0 EDAFRN Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] ZINC000102021992 204030752 /nfs/dbraw/zinc/03/07/52/204030752.db2.gz YOKLSMHMQMRFBS-UHFFFAOYSA-N 0 0 341.342 1.527 1 0 EDAFRN COCCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1cccnc1 ZINC000103253026 204069701 /nfs/dbraw/zinc/06/97/01/204069701.db2.gz YNJGXQUCPIAZIC-HNNXBMFYSA-N 0 0 342.351 1.671 1 0 EDAFRN CN(C)c1cccc(-c2ccnc(N3CCC(C(N)=O)CC3)n2)c1 ZINC000036381450 132392149 /nfs/dbraw/zinc/39/21/49/132392149.db2.gz GJYPMTHSXAOZHG-UHFFFAOYSA-N 0 0 325.416 1.911 3 0 EDAFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388706 574418385 /nfs/dbraw/zinc/41/83/85/574418385.db2.gz FJMAFXVDZZIRBB-OAHLLOKOSA-N 0 0 328.368 1.906 1 0 endogenous,in-vitro EDAFRN C[C@@H]1CCC[C@H](C)N1C(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000015890288 201967156 /nfs/dbraw/zinc/96/71/56/201967156.db2.gz SJMGCLZKPVQFKD-WFSFCTEKSA-N 0 0 330.428 1.973 1 0 EDAFRN O=C1N[C@H]2[C@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 ZINC000027421254 202154917 /nfs/dbraw/zinc/15/49/17/202154917.db2.gz ABFAWEVXUIIEHP-DLBZAZTESA-N 0 0 349.394 1.482 1 0 EDAFRN COC(=O)c1ccc2c(c1)[C@H](n1ccccc1=O)C(=O)C(C)(C)O2 ZINC000027553755 202155797 /nfs/dbraw/zinc/15/57/97/202155797.db2.gz ACFKCOHSTUTAAK-HNNXBMFYSA-N 0 0 327.336 1.964 1 0 EDAFRN CC(=O)OCC(COC(C)=O)O[C@]1(C)Oc2ccccc2C(=O)O1 ZINC000027897324 202161854 /nfs/dbraw/zinc/16/18/54/202161854.db2.gz DMFRDOSUXCLPOM-MRXNPFEDSA-N 0 0 338.312 1.421 1 0 EDAFRN Cc1nc2ccc(CSC(=S)N3CCN(C)CC3)cc2c(=O)[nH]1 ZINC000028338989 202169437 /nfs/dbraw/zinc/16/94/37/202169437.db2.gz LLJKJLMNOXGHDX-UHFFFAOYSA-N 0 0 348.497 1.997 1 0 EDAFRN CCNc1ncc2nc(C)c(=O)n(Cc3cccc(OC)c3)c2n1 ZINC000004238399 201594260 /nfs/dbraw/zinc/59/42/60/201594260.db2.gz JTQZMEBREINHDO-UHFFFAOYSA-N 0 0 325.372 1.984 1 0 EDAFRN Cc1ccccc1C(=O)O[C@@H]1OC(=O)C(Cl)=C1N1CCOCC1 ZINC000004320605 201597383 /nfs/dbraw/zinc/59/73/83/201597383.db2.gz AKUBMFCFWJKIFO-MRXNPFEDSA-N 0 0 337.759 1.817 3 0 EDAFRN CCCN=C1NC(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)N1C ZINC000072111337 203163178 /nfs/dbraw/zinc/16/31/78/203163178.db2.gz LOZCTJFVVWWJQE-WQLSENKSSA-N 0 0 333.388 1.881 1 0 EDAFRN OCCc1ccccc1Nc1nc(Cl)nc(N2CCOCC2)n1 ZINC000072123188 203165598 /nfs/dbraw/zinc/16/55/98/203165598.db2.gz OMLUVEJNGHQBDZ-UHFFFAOYSA-N 0 0 335.795 1.640 1 0 EDAFRN COCCN1CCCc2sc(C(=O)NC[C@@H]3CCCO3)nc21 ZINC000096264601 203886422 /nfs/dbraw/zinc/88/64/22/203886422.db2.gz WQPUQAYSGVUIAW-NSHDSACASA-N 0 0 325.434 1.451 1 0 EDAFRN O=c1c(Br)c(N2CC3(COC3)C2)cnn1-c1ccccc1 ZINC000103235321 204069674 /nfs/dbraw/zinc/06/96/74/204069674.db2.gz OFJOCSGYZXGPNN-UHFFFAOYSA-N 0 0 348.200 1.832 1 0 EDAFRN COC(=O)CNC(=O)c1c(NO)cc(-c2ccc(OC)cc2)oc1=O ZINC000103238514 204069694 /nfs/dbraw/zinc/06/96/94/204069694.db2.gz JZZDEEZOLWRIHU-UHFFFAOYSA-N 0 0 348.311 1.019 1 0 EDAFRN COC1=C(OC)[C@@](O)(CCn2ccnc2)N(Cc2ccccc2)C1=O ZINC000103275974 204071879 /nfs/dbraw/zinc/07/18/79/204071879.db2.gz UNSLWSGQZVHUAN-SFHVURJKSA-N 0 0 343.383 1.509 1 0 EDAFRN CCc1nc(CN(C)[C@@H]2CCN(Cc3nnc(C4CCC4)o3)C2)no1 ZINC000095402332 218337180 /nfs/dbraw/zinc/33/71/80/218337180.db2.gz SRKHAJKBXLGYJG-CYBMUJFWSA-N 0 0 346.435 1.989 1 0 EDAFRN Cc1cccc(NC(=O)NCCN2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000013131976 207344968 /nfs/dbraw/zinc/34/49/68/207344968.db2.gz PYHXNQKHAPMCCM-UPUJQMMVSA-N 0 0 339.395 1.924 1 0 EDAFRN O=C(c1ccnnc1)N1CC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1 ZINC000299842404 257655704 /nfs/dbraw/zinc/65/57/04/257655704.db2.gz PKDDJACKKGMAJJ-CXAGYDPISA-N 0 0 344.346 1.463 1 0 EDAFRN C[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000013832897 201918499 /nfs/dbraw/zinc/91/84/99/201918499.db2.gz GDFIIQKVPKMNFS-LJQANCHMSA-N 0 0 334.331 1.690 1 0 EDAFRN O=S(=O)(NC[C@H](c1cccnc1)N1CCOCC1)c1ccccc1 ZINC000023180343 202099114 /nfs/dbraw/zinc/09/91/14/202099114.db2.gz AZQPFEWEYUIBOB-QGZVFWFLSA-N 0 0 347.440 1.433 3 0 EDAFRN CCCOc1ccc2c(c1)[C@H](N(C)S(C)(=O)=O)[C@H](O)C(C)(C)O2 ZINC000027213609 202152891 /nfs/dbraw/zinc/15/28/91/202152891.db2.gz WYJVNBJXXVCVIH-GJZGRUSLSA-N 0 0 343.445 1.940 1 0 EDAFRN CC(C)(C)c1ccc(C(=O)N2CCN(c3n[nH]c(N)n3)CC2)cc1 ZINC000027650585 202159210 /nfs/dbraw/zinc/15/92/10/202159210.db2.gz WEQRXZBJSYMDRN-UHFFFAOYSA-N 0 0 328.420 1.647 1 0 EDAFRN Cn1c(=O)[nH]c(-c2ccccc2)c(I)c1=O ZINC000029315371 202184339 /nfs/dbraw/zinc/18/43/39/202184339.db2.gz KZNCVOGIHVUOPD-UHFFFAOYSA-N 0 0 328.109 1.345 1 0 EDAFRN Cc1cnc(N)c(CNC(=S)Nc2ccc3c(c2)CC(=O)N3)n1 ZINC000071281984 203089757 /nfs/dbraw/zinc/08/97/57/203089757.db2.gz ZASJHWXKQMGTHA-UHFFFAOYSA-N 0 0 328.401 1.348 1 0 EDAFRN CCOC(=O)[C@]12C(=CCOC1=O)CO[C@H]2c1cc(OC)cc(OC)c1 ZINC000071340919 203093842 /nfs/dbraw/zinc/09/38/42/203093842.db2.gz UKZBQKXUINJKEN-MAUKXSAKSA-N 0 0 348.351 1.808 1 0 EDAFRN C[C@@H](O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 ZINC000095582882 203764239 /nfs/dbraw/zinc/76/42/39/203764239.db2.gz ZUFQIKZXWBKSQX-PHEKWQANSA-N 0 0 342.351 1.880 1 0 EDAFRN COc1ccc(Nc2ncnc3c2ncn(NC(C)=O)c3=N)cc1 ZINC000102091963 204032032 /nfs/dbraw/zinc/03/20/32/204032032.db2.gz GWJPVXCUIBBNNR-UHFFFAOYSA-N 0 0 325.332 1.148 1 0 EDAFRN CCn1c2nc3n(c2c(=O)n(CC)c1=O)CCCN3C1CCCCC1 ZINC000103249926 204068903 /nfs/dbraw/zinc/06/89/03/204068903.db2.gz RTDGYMYGKPIVNI-UHFFFAOYSA-N 0 0 345.447 1.942 1 0 EDAFRN O=C1C=CC[C@H](C[C@@H]2C[C@@H](O)[C@H](O)[C@@H](/C=C/c3ccccc3)O2)O1 ZINC000084154378 290965935 /nfs/dbraw/zinc/96/59/35/290965935.db2.gz JKIRIPQYXPLBKK-VSNJVWGFSA-N 0 0 330.380 1.841 1 0 biogenic,in-vitro EDAFRN COC(=O)[C@@H](CCSC)NC(=O)COc1ccc(C=O)cc1 ZINC000028821196 202177992 /nfs/dbraw/zinc/17/79/92/202177992.db2.gz YUIYGEOGVXSLGX-CYBMUJFWSA-N 0 0 325.386 1.289 1 0 EDAFRN C[C@H]1C[N@H+](CCC(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126587 202181712 /nfs/dbraw/zinc/18/17/12/202181712.db2.gz HMBHDAOMOUPOIS-SCLBCKFNSA-N 0 0 334.416 1.583 1 0 EDAFRN COCCNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 ZINC000058581346 202770583 /nfs/dbraw/zinc/77/05/83/202770583.db2.gz UDJGBCGYRNFSMS-UHFFFAOYSA-N 0 0 335.385 1.259 1 0 EDAFRN COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1cccc(N)c1 ZINC000073168842 203258340 /nfs/dbraw/zinc/25/83/40/203258340.db2.gz OCNXPXPYVLZTMV-MRXNPFEDSA-N 0 0 333.413 1.428 1 0 EDAFRN COc1c(C)c(C(=O)c2c(C)nc(C)n2O)ccc1S(C)(=O)=O ZINC000103173688 204065054 /nfs/dbraw/zinc/06/50/54/204065054.db2.gz NINXKJKOATWEGR-UHFFFAOYSA-N 0 0 338.385 1.689 1 0 EDAFRN O=C([O-])c1cn(C2CCC2)c2cc(N3CC[NH2+]CC3)ccc2c1=O ZINC000103280588 204071376 /nfs/dbraw/zinc/07/13/76/204071376.db2.gz FHICEXJSOWAOJI-UHFFFAOYSA-N 0 0 327.384 1.834 1 0 EDAFRN NC(=O)c1ccc(Nc2nc(N3CCOCC3)nc3nc[nH]c32)cc1 ZINC000053314113 132187288 /nfs/dbraw/zinc/18/72/88/132187288.db2.gz MVHSHEWJPASWKI-UHFFFAOYSA-N 0 0 339.359 1.032 1 0 EDAFRN [NH3+][C@H]1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000013525430 135701589 /nfs/dbraw/zinc/70/15/89/135701589.db2.gz NHGWAPMGSWUNPS-VIFPVBQESA-N 0 0 346.362 1.496 1 0 EDAFRN Nc1nc2c(nc(Br)n2[C@@H]2CCc3ccccc32)c(=O)[nH]1 ZINC000026017487 202138002 /nfs/dbraw/zinc/13/80/02/202138002.db2.gz FIXJBTIAWXSAGD-SECBINFHSA-N 0 0 346.188 2.000 1 0 EDAFRN O=C1N[C@@H]2[C@@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 ZINC000027421242 202155558 /nfs/dbraw/zinc/15/55/58/202155558.db2.gz ABFAWEVXUIIEHP-SJORKVTESA-N 0 0 349.394 1.482 1 0 EDAFRN O=C1c2cccc([C@H]3CC=CO3)c2C(=O)N1[C@@H]1CCC(=O)NC1=O ZINC000028862616 212640739 /nfs/dbraw/zinc/64/07/39/212640739.db2.gz GLEOACZQYDLSEO-VXGBXAGGSA-N 0 0 326.308 1.063 1 0 EDAFRN Cc1ccc2c(c1)[C@]1(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)C(=O)N2 ZINC000049807858 202629462 /nfs/dbraw/zinc/62/94/62/202629462.db2.gz MFOFQOZWYJGNPU-DCGLDWPTSA-N 0 0 343.408 1.049 1 0 EDAFRN COC(=O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OCc1ccccc1 ZINC000005844910 201665190 /nfs/dbraw/zinc/66/51/90/201665190.db2.gz FNQXFHRFMVDNGW-HZSPNIEDSA-N 0 0 335.356 1.701 1 0 EDAFRN CCc1cc([C@H](O)CN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C ZINC000005887512 201666733 /nfs/dbraw/zinc/66/67/33/201666733.db2.gz PTTZDJHIGODSAZ-OAHLLOKOSA-N 0 0 326.352 1.575 1 0 EDAFRN COc1ccc([C@@H](C)NC(=O)Cc2ccc(S(C)(=O)=O)cc2)nc1 ZINC000066074564 202877948 /nfs/dbraw/zinc/87/79/48/202877948.db2.gz IOKUXIYOQODJOV-GFCCVEGCSA-N 0 0 348.424 1.914 1 0 EDAFRN Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)n1 ZINC000071295605 203090681 /nfs/dbraw/zinc/09/06/81/203090681.db2.gz ZEAFIDLGMAIADD-UHFFFAOYSA-N 0 0 329.389 1.023 1 0 EDAFRN Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1 ZINC000071317067 203090843 /nfs/dbraw/zinc/09/08/43/203090843.db2.gz KMJQPKBOBYLTBC-UHFFFAOYSA-N 0 0 347.396 1.550 1 0 EDAFRN CNC1=NC(=O)C(=C2CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1 ZINC000073197599 203259695 /nfs/dbraw/zinc/25/96/95/203259695.db2.gz MDENCTREVLUWAN-KAMYIIQDSA-N 0 0 335.367 1.232 1 0 EDAFRN CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](NC(C)=[NH2+])[C@H]1NC(C)=O ZINC000103262281 204070643 /nfs/dbraw/zinc/07/06/43/204070643.db2.gz PKRFQEZVEWMYDS-RRFJBIMHSA-N 0 0 325.409 1.435 1 0 EDAFRN C[C@H]1CCCC[C@H]1NC(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000169295469 206549979 /nfs/dbraw/zinc/54/99/79/206549979.db2.gz BVTGEMDEGYHAAO-LZPFBYMJSA-N 0 0 330.428 1.879 1 0 EDAFRN C[C@H]1C[C@@H]([C@@H]2CC[C@@]34O[C@@H](CN23)CC[C@@]42CC(=O)[C@H](C)O2)OC1=O ZINC000070454844 560048053 /nfs/dbraw/zinc/04/80/53/560048053.db2.gz VYNRXBSYVPBXMO-DRNVOFMISA-N 0 0 335.400 1.408 1 0 biogenic,in-vitro EDAFRN [NH3+][C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000003802235 210075120 /nfs/dbraw/zinc/07/51/20/210075120.db2.gz VUMRNUPUQAZDBX-VIFPVBQESA-N 0 0 331.347 1.711 1 0 EDAFRN CCOC(=O)c1c(=O)n(CC)c2ncccc2c1N(C(C)=O)C(C)=O ZINC000026383831 202142237 /nfs/dbraw/zinc/14/22/37/202142237.db2.gz QOJXDZWGUZSAOO-UHFFFAOYSA-N 0 0 345.355 1.493 1 0 EDAFRN Nc1nc2c(nnn2CCc2ccccc2)c2nc(-c3ccco3)nn21 ZINC000026574060 202145596 /nfs/dbraw/zinc/14/55/96/202145596.db2.gz HJTGTZDQBVSGKR-UHFFFAOYSA-N 0 0 346.354 1.954 1 0 EDAFRN O=C(Nc1ccccc1-c1nn[nH]n1)c1cccc(-c2nn[nH]n2)c1 ZINC000027198131 202152662 /nfs/dbraw/zinc/15/26/62/202152662.db2.gz NZWNHWXXAQBYAK-UHFFFAOYSA-N 0 0 333.315 1.299 1 0 EDAFRN Nc1c(N2CC[C@H]([NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000027526140 202156456 /nfs/dbraw/zinc/15/64/56/202156456.db2.gz GANNHMKXGMAJNJ-QMMMGPOBSA-N 0 0 346.362 1.293 1 0 EDAFRN CN1C(=O)[C@@H]2ON(C)[C@H](c3cccc(Br)c3)[C@@H]2C1=O ZINC000028647544 202173609 /nfs/dbraw/zinc/17/36/09/202173609.db2.gz VYNILNDXHRXESN-HBNTYKKESA-N 0 0 325.162 1.351 1 0 EDAFRN CN1C(=O)[C@@H]2ON(C)[C@H](c3ccc(Br)cc3)[C@@H]2C1=O ZINC000028647562 202174173 /nfs/dbraw/zinc/17/41/73/202174173.db2.gz IQUXSVLWMNXQON-HBNTYKKESA-N 0 0 325.162 1.351 1 0 EDAFRN N[C@@H](CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1 ZINC000014949358 283546101 /nfs/dbraw/zinc/54/61/01/283546101.db2.gz ALYDHKYIEHDFLS-IBGZPJMESA-N 0 0 349.434 1.831 1 0 EDAFRN CCOC(=O)[C@@]12C(=CCOC1=O)CO[C@@H]2c1ccc(N(C)C)cc1 ZINC000071341381 203093689 /nfs/dbraw/zinc/09/36/89/203093689.db2.gz IGIUNEWJHAMHGJ-QAPCUYQASA-N 0 0 331.368 1.857 1 0 EDAFRN CCOC(=O)[C@@]12C(=CCOC1=O)CO[C@H]2c1ccc(OC)c(OC)c1 ZINC000071340936 203094328 /nfs/dbraw/zinc/09/43/28/203094328.db2.gz SHRQDZCKNABABU-YJBOKZPZSA-N 0 0 348.351 1.808 1 0 EDAFRN COCC(=O)[C@H](C(=O)OC)[C@@H](CCc1ccccc1)NC(=O)OC ZINC000072136614 203167528 /nfs/dbraw/zinc/16/75/28/203167528.db2.gz RCBAHEUGKIESCC-UKRRQHHQSA-N 0 0 337.372 1.349 1 0 EDAFRN Cc1ccc(NCCNC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)nn1 ZINC000072302854 203197365 /nfs/dbraw/zinc/19/73/65/203197365.db2.gz BZAHVRCHCYLGGE-MRXNPFEDSA-N 0 0 326.400 1.934 1 0 EDAFRN CSc1nnc(-c2ccc(NC(=S)Nn3cnnc3)cc2)o1 ZINC000073196645 203259779 /nfs/dbraw/zinc/25/97/79/203259779.db2.gz YFFKOLPNWXSJND-UHFFFAOYSA-N 0 0 333.402 1.991 1 0 EDAFRN CCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CCC1 ZINC000073294267 203262481 /nfs/dbraw/zinc/26/24/81/203262481.db2.gz JSZXDTQQBJYYOR-UHFFFAOYSA-N 0 0 328.409 1.849 1 0 EDAFRN O=C([O-])CCN1Cc2ccc(NC(=O)CC3CC[NH2+]CC3)cc2C1=O ZINC000096911150 203900844 /nfs/dbraw/zinc/90/08/44/203900844.db2.gz NKIHVNIYEXXIHF-UHFFFAOYSA-N 0 0 345.399 1.445 1 0 EDAFRN Cc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(C)cc3[n+]2[O-])cc1 ZINC000101508624 204008902 /nfs/dbraw/zinc/00/89/02/204008902.db2.gz LFJPVEWCRMQDHG-UHFFFAOYSA-N 0 0 337.379 1.962 1 0 EDAFRN COc1ccccc1NC(=O)COC(=O)[C@@H]1[C@@H]2C(=O)O[C@H]3C[C@@H]1C[C@@H]23 ZINC000013517157 207460849 /nfs/dbraw/zinc/46/08/49/207460849.db2.gz CHRPYWHMAGFTPE-GMXFZRDWSA-N 0 0 345.351 1.375 1 0 EDAFRN COCCO[C@H]1CCN(C(=O)c2ccno2)[C@@H]1Cc1ccncc1 ZINC000299842707 257655466 /nfs/dbraw/zinc/65/54/66/257655466.db2.gz JBCKDTKLGLAYJV-CABCVRRESA-N 0 0 331.372 1.558 1 0 EDAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCCC2)C[C@@H]1O ZINC000012405896 201845052 /nfs/dbraw/zinc/84/50/52/201845052.db2.gz YYOYZRBZIVNMFY-YNEHKIRRSA-N 0 0 333.392 1.212 1 0 EDAFRN Cc1ccc(S[C@@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc1 ZINC000026172967 202139988 /nfs/dbraw/zinc/13/99/88/202139988.db2.gz ADXWQPFQSDKRMV-KFWWJZLASA-N 0 0 348.424 1.594 1 0 EDAFRN CCn1cc(C(=O)[O-])c(=O)c2ccc(/C=C/N3CC[NH+](C)CC3)nc21 ZINC000027323444 202154345 /nfs/dbraw/zinc/15/43/45/202154345.db2.gz YUWPTFXDVQLDED-VOTSOKGWSA-N 0 0 342.399 1.333 1 0 EDAFRN CN1[C@H](C=Cc2cccc(Cl)c2)N[C@H]2C(=O)N(C)C(=O)N(C)[C@@H]21 ZINC000028526344 202173259 /nfs/dbraw/zinc/17/32/59/202173259.db2.gz JTPRUPCZQCGCFK-UPPURNMVSA-N 0 0 334.807 1.433 1 0 EDAFRN O=C(OCn1ccc(=O)[nH]c1=O)c1ccc(Br)cc1 ZINC000029560965 202189833 /nfs/dbraw/zinc/18/98/33/202189833.db2.gz WMDDVTNHGMPFKD-UHFFFAOYSA-N 0 0 325.118 1.114 1 0 EDAFRN Nc1cc2c(cc1N1CC[C@H]([NH3+])C1)n(C1CC1)cc(C(=O)[O-])c2=O ZINC000029412124 202186918 /nfs/dbraw/zinc/18/69/18/202186918.db2.gz OTHUXBMCGDIVSL-VIFPVBQESA-N 0 0 328.372 1.154 1 0 EDAFRN O=C(NCN1CCC(c2cccc[n+]2[O-])CC1)c1cnccc1Cl ZINC000035075445 202286017 /nfs/dbraw/zinc/28/60/17/202286017.db2.gz IYGUDGGOAHOKIB-UHFFFAOYSA-N 0 0 346.818 1.935 1 0 EDAFRN O=S(=O)(CC1=NCCO1)c1n[nH]cc1-c1ccc(Cl)cc1 ZINC000072118697 203164259 /nfs/dbraw/zinc/16/42/59/203164259.db2.gz AUTDKRWMDAQBCJ-UHFFFAOYSA-N 0 0 325.777 1.933 1 0 EDAFRN O=C1c2cc3c(cc2O[C@H]2CCCN12)C(=O)N(CC(F)(F)F)CO3 ZINC000072174837 203182446 /nfs/dbraw/zinc/18/24/46/203182446.db2.gz ZDQNJWVOKAEPRJ-LBPRGKRZSA-N 0 0 342.273 1.996 1 0 EDAFRN CCOC(=O)N1CCN(C(=O)c2cnc3[nH]c(C(C)=O)cc3c2)CC1 ZINC000072322856 203200610 /nfs/dbraw/zinc/20/06/10/203200610.db2.gz FOUZDYPJLXHCCH-UHFFFAOYSA-N 0 0 344.371 1.680 2 0 EDAFRN CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(C(=O)OC)nn2)ON1C ZINC000073199193 203260062 /nfs/dbraw/zinc/26/00/62/203260062.db2.gz VCVHFVFKTVBNMG-GHMZBOCLSA-N 0 0 348.296 1.423 1 0 EDAFRN O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc(F)c(F)c1 ZINC000004564565 210221886 /nfs/dbraw/zinc/22/18/86/210221886.db2.gz OJQXLZXNKATHDV-QTGCHDBNSA-N 0 0 332.306 1.710 1 0 EDAFRN O=C1NC(=S)NC1=Cc1cnc(-c2ccc3c(c2)COC3=O)o1 ZINC000101463997 219128343 /nfs/dbraw/zinc/12/83/43/219128343.db2.gz XMYZVUMHEWHMRM-NYYWCZLTSA-N 0 0 327.321 1.357 1 0 EDAFRN COc1ccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000003900210 210088234 /nfs/dbraw/zinc/08/82/34/210088234.db2.gz DHLPRWUWXNNMRZ-LZDSYCOUSA-N 0 0 340.379 1.831 1 0 EDAFRN [NH3+][C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)[O-])cc(C4CC4)c3c2F)C1 ZINC000003637736 210070282 /nfs/dbraw/zinc/07/02/82/210070282.db2.gz HKOGEICSVKWRJI-VIFPVBQESA-N 0 0 349.337 1.691 1 0 EDAFRN O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@H](O)[C@@H](/C=C/c3ccccc3)O2)O1 ZINC000084154402 290965902 /nfs/dbraw/zinc/96/59/02/290965902.db2.gz JKIRIPQYXPLBKK-SQXSGJHNSA-N 0 0 330.380 1.841 1 0 biogenic,in-vitro EDAFRN CCCn1c2[nH]c(-c3ccc(N)cc3N)nc2c(=O)n(CCC)c1=O ZINC000026019290 212505571 /nfs/dbraw/zinc/50/55/71/212505571.db2.gz DKUGQQPPPJNXNP-UHFFFAOYSA-N 0 0 342.403 1.538 1 0 EDAFRN CCCn1c(=O)c2c([nH]c3nc(C)cn32)n(Cc2ccccc2)c1=O ZINC000011687038 211233465 /nfs/dbraw/zinc/23/34/65/211233465.db2.gz PYBPORWWSICOQW-UHFFFAOYSA-N 0 0 337.383 1.906 1 0 EDAFRN COCC(=O)[C@@H](C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC ZINC000008689895 210981123 /nfs/dbraw/zinc/98/11/23/210981123.db2.gz RCBAHEUGKIESCC-ZFWWWQNUSA-N 0 0 337.372 1.349 1 0 EDAFRN O=C(c1ccncc1)N1C[C@@H](C(=O)N2CCCCO2)C[C@H]2OCC[C@H]21 ZINC000096057678 218548998 /nfs/dbraw/zinc/54/89/98/218548998.db2.gz QDAJWTKUWRHXNZ-ARFHVFGLSA-N 0 0 345.399 1.255 1 0 EDAFRN Cn1cc([C@H]2CC3(CCN(C(=O)c4ccsc4)CC3)NC2=O)cn1 ZINC000096069613 218567347 /nfs/dbraw/zinc/56/73/47/218567347.db2.gz IHUSFGUVXBJPQG-CQSZACIVSA-N 0 0 344.440 1.760 1 0 EDAFRN Cc1cc2c(cc3c(=O)n(CC(=O)NCc4ccccc4)ncn23)o1 ZINC000005108144 210392008 /nfs/dbraw/zinc/39/20/08/210392008.db2.gz BTJUCFRTFRRASZ-UHFFFAOYSA-N 0 0 336.351 1.867 1 0 EDAFRN [O-][n+]1onc(-c2ccccc2)c1CN1CCN(c2ncccn2)CC1 ZINC000034468998 132388300 /nfs/dbraw/zinc/38/83/00/132388300.db2.gz SHCPCYWLTLDWRW-UHFFFAOYSA-N 0 0 338.371 1.087 1 0 EDAFRN C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23 ZINC000004896360 560200272 /nfs/dbraw/zinc/20/02/72/560200272.db2.gz HKODIGSRFALUTA-JBJXOKHPSA-N 0 0 335.400 1.193 1 0 in-vitro EDAFRN Cc1csc(CC(=O)N2CCc3cccc4c3[C@@H]2CNC4=O)n1 ZINC000045348015 581093685 /nfs/dbraw/zinc/09/36/85/581093685.db2.gz BIEHYKHVCMIZHI-ZDUSSCGKSA-N 0 0 327.409 1.863 1 0 EDAFRN O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCCC1 ZINC000004479654 210198078 /nfs/dbraw/zinc/19/80/78/210198078.db2.gz FHGVMUUYPOZNRH-CYBMUJFWSA-N 0 0 345.399 1.759 3 0 EDAFRN COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(C)CC1)=N2 ZINC000101768866 219163079 /nfs/dbraw/zinc/16/30/79/219163079.db2.gz XLBCGHWMYZWRDU-QHCPKHFHSA-N 0 0 338.433 1.409 1 0 EDAFRN O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCCc1ccccc1 ZINC000004035418 210106035 /nfs/dbraw/zinc/10/60/35/210106035.db2.gz HHANHDMIUFEDEW-LVYXFOGZSA-N 0 0 338.407 1.543 1 0 EDAFRN COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC ZINC000003814911 210077407 /nfs/dbraw/zinc/07/74/07/210077407.db2.gz ONOFLDOKBQQVPB-UHFFFAOYSA-N 0 0 326.360 1.819 1 0 EDAFRN CS(=O)(=O)Oc1cccc(S(=O)(=O)Cc2ccccc2)n1 ZINC000103185305 219266850 /nfs/dbraw/zinc/26/68/50/219266850.db2.gz ILWHQMDFSXRLBX-UHFFFAOYSA-N 0 0 327.383 1.394 1 0 EDAFRN NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4cc(Cl)sc4c32)N1 ZINC000040933805 213401045 /nfs/dbraw/zinc/40/10/45/213401045.db2.gz UGFAPUSMNHKMNS-YWEYNIOJSA-N 0 0 335.776 1.172 1 0 EDAFRN O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)N1 ZINC000038147795 213203790 /nfs/dbraw/zinc/20/37/90/213203790.db2.gz DBEVZLWMFYHUHC-IRXDYDNUSA-N 0 0 342.370 1.568 1 0 EDAFRN CC(C)C[C@H]1C(=O)N(S(C)(=O)=O)CCN1C(=O)OC(C)(C)C ZINC000027303624 212552624 /nfs/dbraw/zinc/55/26/24/212552624.db2.gz QGAZBRIVCFVTDM-NSHDSACASA-N 0 0 334.438 1.440 1 0 EDAFRN CS(=O)(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1 ZINC000073224555 216366664 /nfs/dbraw/zinc/36/66/64/216366664.db2.gz NTFJZROMMPMZHM-UHFFFAOYSA-N 0 0 336.438 1.954 1 0 EDAFRN CCNC(=O)Nc1sc2c(c1C(=O)OCC)CCN(C(C)=O)C2 ZINC000013443730 211559886 /nfs/dbraw/zinc/55/98/86/211559886.db2.gz XALFUWVZTJEODE-UHFFFAOYSA-N 0 0 339.417 1.971 1 0 EDAFRN COc1cccc(/C=C/c2cc3c(c(=O)n(C)c(=O)n3C)n2C)c1 ZINC000095596940 218443632 /nfs/dbraw/zinc/44/36/32/218443632.db2.gz JIFDQSFRBJEEAE-CMDGGOBGSA-N 0 0 325.368 1.755 1 0 EDAFRN Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H]2CCN3c2ncccn2)c1 ZINC000299842757 257655467 /nfs/dbraw/zinc/65/54/67/257655467.db2.gz XJGXWKYNMGHQQE-HOTGVXAUSA-N 0 0 344.440 1.827 1 0 EDAFRN CCNC(=O)c1noc2c1CN(C(=O)c1ccc(O)cc1O)CC2 ZINC000169310170 528276386 /nfs/dbraw/zinc/27/63/86/528276386.db2.gz VEIKVWIEWOOYEV-UHFFFAOYSA-N 0 0 331.328 1.034 1 0 EDAFRN COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc1O ZINC000014436360 560221269 /nfs/dbraw/zinc/22/12/69/560221269.db2.gz NKPORGOKKIBGPG-HUUCEWRRSA-N 0 0 334.280 1.195 1 0 biogenic,in-vitro EDAFRN COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1 ZINC000100036551 219088740 /nfs/dbraw/zinc/08/87/40/219088740.db2.gz XILHLKXLRFUQFI-QLPKVWCKSA-N 0 0 330.336 1.679 1 0 in-vivo EDAFRN CN1O[C@H](n2cc3cc(-c4ccccc4)oc3nc2=O)C[C@@H]1CO ZINC000169300673 529831204 /nfs/dbraw/zinc/83/12/04/529831204.db2.gz CUTCVWQUCQRXDV-HIFRSBDPSA-N 0 0 327.340 1.783 1 0 EDAFRN CCc1cc(C2=NN3C(c4snnc4C)=NN[C@H]3S2)nn1C ZINC000103202381 219269818 /nfs/dbraw/zinc/26/98/18/219269818.db2.gz BQUZGERFOOQBEE-GFCCVEGCSA-N 0 0 334.434 1.101 1 0 EDAFRN COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1 ZINC000072107254 216009141 /nfs/dbraw/zinc/00/91/41/216009141.db2.gz FFVBSGZLAAZZRJ-UHFFFAOYSA-N 0 0 348.380 1.993 1 0 EDAFRN CC(=O)Nc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1 ZINC000028226199 212605950 /nfs/dbraw/zinc/60/59/50/212605950.db2.gz QCIQFAMQZQFVTE-UHFFFAOYSA-N 0 0 337.386 1.064 1 0 EDAFRN COc1cc2oc3c(c(O)c-2c(=O)c1CC=C(C)C)C[C@@H](O)[C@H](O)C3 ZINC000095099302 560062520 /nfs/dbraw/zinc/06/25/20/560062520.db2.gz BITWJRJAUFCALC-CHWSQXEVSA-N 0 0 346.379 1.836 1 0 biogenic,in-vitro EDAFRN O=C(NCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1O ZINC000003628158 210069360 /nfs/dbraw/zinc/06/93/60/210069360.db2.gz AKBSQCFRRYJKJD-DHPDLVEQSA-N 0 0 327.340 1.278 1 0 EDAFRN CC(=O)c1ccc(N2C[C@@H](Cn3cc(CCO)nn3)OC2=O)cc1 ZINC000040892383 213398016 /nfs/dbraw/zinc/39/80/16/213398016.db2.gz VIYVJGBMELIOJX-OAHLLOKOSA-N 0 0 330.344 1.041 1 0 EDAFRN OC[C@H]1CC[C@H](n2cnc3c2ncnc3I)O1 ZINC000034382765 212977437 /nfs/dbraw/zinc/97/74/37/212977437.db2.gz OAVOLNUBQURQIX-RNFRBKRXSA-N 0 0 346.128 1.101 1 0 EDAFRN Cc1cc(C(F)(F)F)nc([C@@H]2COCCN2S(C)(=O)=O)n1 ZINC000072366666 216171814 /nfs/dbraw/zinc/17/18/14/216171814.db2.gz QOZRNPPZPZALQW-QMMMGPOBSA-N 0 0 325.312 1.137 1 0 EDAFRN O=C(c1cc[nH]n1)N1CCC[C@H]1c1cncc(CN2CCOCC2)n1 ZINC000072387954 216188430 /nfs/dbraw/zinc/18/84/30/216188430.db2.gz HZHMGNFEQDUNGZ-INIZCTEOSA-N 0 0 342.403 1.009 1 0 EDAFRN C[C@@H]1[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O ZINC000026399997 212518867 /nfs/dbraw/zinc/51/88/67/212518867.db2.gz OKYXNOPGSPOEQP-YGRLFVJLSA-N 0 0 343.355 1.285 1 0 EDAFRN C[C@]12C[C@]34C[C@H]1[C@H]2C[C@@H]3[C@@]1(C)C[C@H](O)CC(CO)(CO)[C@H]1[C@H](O)C4 ZINC000169296081 226238255 /nfs/dbraw/zinc/23/82/55/226238255.db2.gz YPPPTXCDCPVIBS-AEVHNIOLSA-N 0 0 336.472 1.552 1 0 EDAFRN CC(=O)N[C@@H]1C/C=C\CCC(=O)N[C@H](c2ccccc2)COC1=O ZINC000169294635 526845630 /nfs/dbraw/zinc/84/56/30/526845630.db2.gz AINZSMIJPNBGRE-VPIBYOGUSA-N 0 0 330.384 1.632 1 0 EDAFRN C/C=C/C=C/C(=O)O[C@H]1CC/C=C\[C@H](O)[C@H](O)[C@@H](CCC)OC1=O ZINC000169358266 527588150 /nfs/dbraw/zinc/58/81/50/527588150.db2.gz TXPRZPDVUZCNLB-WCCVUWSKSA-N 0 0 338.400 1.814 1 0 EDAFRN CCCn1[nH]cc/c1=N\C(=O)CN1CCc2cnc(CC)nc2C1 ZINC000100976432 219112870 /nfs/dbraw/zinc/11/28/70/219112870.db2.gz WYPGZFALNHXMTL-LTGZKZEYSA-N 0 0 328.420 1.064 1 0 EDAFRN COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCC(O)CC1)=N2 ZINC000101771874 219163647 /nfs/dbraw/zinc/16/36/47/219163647.db2.gz IPQSNRXQCMVJJQ-QHCPKHFHSA-N 0 0 339.417 1.618 1 0 EDAFRN COC(=O)[C@@H]1N=C(SC(C)C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000103000865 219247793 /nfs/dbraw/zinc/24/77/93/219247793.db2.gz JZSLRXIYDZQHFW-FRRDWIJNSA-N 0 0 346.408 1.888 1 0 EDAFRN CNC(=O)CCc1cc(C2CCN(c3cnccn3)CC2)nc(C)n1 ZINC000072367022 216173347 /nfs/dbraw/zinc/17/33/47/216173347.db2.gz QLAJGQZOCCBQSY-UHFFFAOYSA-N 0 0 340.431 1.638 1 0 EDAFRN COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1F ZINC000012384344 211363691 /nfs/dbraw/zinc/36/36/91/211363691.db2.gz GXGFXPWIXGOCLF-OEUWWYETSA-N 0 0 338.331 1.212 1 0 EDAFRN CCC(C)(C)NC(=O)C1CCN(c2nc(OC)nc(OC)n2)CC1 ZINC000004965356 135668125 /nfs/dbraw/zinc/66/81/25/135668125.db2.gz HJTQQLBUIYFVJP-UHFFFAOYSA-N 0 0 337.424 1.410 3 0 EDAFRN O=C(N[C@]1(OCc2ccccc2)CNC1=O)OCc1ccccc1 ZINC000205474019 486818038 /nfs/dbraw/zinc/81/80/38/486818038.db2.gz HEXQDYXHJUNHTM-SFHVURJKSA-N 0 0 326.352 1.956 2 0 EDAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069488195 574416299 /nfs/dbraw/zinc/41/62/99/574416299.db2.gz ABGMEWNLMQJICW-CYBMUJFWSA-N 0 0 341.371 1.405 1 0 endogenous,in-vitro EDAFRN COCc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)n1 ZINC000045348330 581093520 /nfs/dbraw/zinc/09/35/20/581093520.db2.gz AUBIOACYLHNVOM-UHFFFAOYSA-N 0 0 340.343 1.185 1 0 EDAFRN CN1[C@H](C=Cc2cccc(Cl)c2)N[C@@H]2C(=O)N(C)C(=O)N(C)[C@@H]21 ZINC000169351002 529831935 /nfs/dbraw/zinc/83/19/35/529831935.db2.gz JTPRUPCZQCGCFK-FRDZHKLRSA-N 0 0 334.807 1.433 1 0 EDAFRN NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)c(F)c2F)cc1 ZINC000003581208 210059481 /nfs/dbraw/zinc/05/94/81/210059481.db2.gz AANTYZRUJFNZFI-UHFFFAOYSA-N 0 0 344.314 1.681 1 0 in-vivo EDAFRN COC(=O)C1=C(N2CCC2)[C@@H]2c3ccccc3S[C@@]12C(=O)OC ZINC000040565718 213352638 /nfs/dbraw/zinc/35/26/38/213352638.db2.gz YZYXKPZLHQWORG-YVEFUNNKSA-N 0 0 331.393 1.934 1 0 EDAFRN COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C ZINC000072136253 216024461 /nfs/dbraw/zinc/02/44/61/216024461.db2.gz RJZZSCSWVGZKRO-CWRNSKLLSA-N 0 0 334.416 1.837 1 0 EDAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1ccc[nH]1 ZINC000029057002 212650499 /nfs/dbraw/zinc/65/04/99/212650499.db2.gz FBZAOBSDYCUZGG-KRWDZBQOSA-N 0 0 341.411 1.339 1 0 EDAFRN CCCCNc1nc2c([nH]c(=O)n2Cc2ccc(O)cc2)c(N)n1 ZINC000028571784 212625919 /nfs/dbraw/zinc/62/59/19/212625919.db2.gz SRCVJOFUODNIIF-UHFFFAOYSA-N 0 0 328.376 1.668 1 0 EDAFRN CNc1nn2c(nc(C)c(N)c2C)c1S(=O)(=O)c1ccccc1 ZINC000073169899 216360262 /nfs/dbraw/zinc/36/02/62/216360262.db2.gz YHKIJBNGHXIOTN-UHFFFAOYSA-N 0 0 331.401 1.803 1 0 EDAFRN CCS(=O)(=O)N[C@H](C)[C@H](c1cccs1)N1CCN(C)CC1 ZINC000022458110 212297933 /nfs/dbraw/zinc/29/79/33/212297933.db2.gz JFMSKBBKWBFBTG-TZMCWYRMSA-N 0 0 331.507 1.364 3 0 EDAFRN CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019526792 212038094 /nfs/dbraw/zinc/03/80/94/212038094.db2.gz GBRAYANSGPYTCE-LWGWVAHUSA-N 0 0 348.374 1.413 1 0 EDAFRN Cn1cc([C@@H]2COC3(C2)CCN(C(=O)c2ccccn2)CC3)cn1 ZINC000096073057 218571549 /nfs/dbraw/zinc/57/15/49/218571549.db2.gz UKCOFXCFPJYTJX-AWEZNQCLSA-N 0 0 326.400 1.994 1 0 EDAFRN Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NC1CC1 ZINC000096088093 218585148 /nfs/dbraw/zinc/58/51/48/218585148.db2.gz VFMHXSRGQAVKAJ-UHFFFAOYSA-N 0 0 327.388 1.211 1 0 EDAFRN CO[C@@]1(O)c2cccc(Cl)c2C(=O)N1C1(C(N)=O)CCCCC1 ZINC000005883027 210552711 /nfs/dbraw/zinc/55/27/11/210552711.db2.gz WZLAMSLIFDNPEP-INIZCTEOSA-N 0 0 338.791 1.733 1 0 EDAFRN COc1ccc(OC(=O)CN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004954289 210339677 /nfs/dbraw/zinc/33/96/77/210339677.db2.gz LOHDWXGRTALWNK-OJXGSEEGSA-N 0 0 329.352 1.632 1 0 EDAFRN C[C@@]12CC[C@H](CSc3nn[nH]n3)C[C@]1(C)C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000029224206 581092591 /nfs/dbraw/zinc/09/25/91/581092591.db2.gz XTTJVGFNQFHWPI-TXFQPVFDSA-N 0 0 325.438 1.551 1 0 EDAFRN O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCc2ccccc21 ZINC000004731019 210262728 /nfs/dbraw/zinc/26/27/28/210262728.db2.gz KJKWEGCZPLURTC-DACLVMHWSA-N 0 0 336.391 1.773 1 0 EDAFRN CNC(=O)CSc1nc2c3ccccc3nc-2c(O)n1CCOC ZINC000101685191 219156000 /nfs/dbraw/zinc/15/60/00/219156000.db2.gz ZLCMCTAGOVWBNG-UHFFFAOYSA-N 0 0 346.412 1.726 1 0 EDAFRN CCCCn1c(=O)c2ccccc2n(CCCN2CCOCC2)c1=O ZINC000103171596 219265765 /nfs/dbraw/zinc/26/57/65/219265765.db2.gz CJYZVEVTEUFOMV-UHFFFAOYSA-N 0 0 345.443 1.686 1 0 EDAFRN CCOC(=O)c1cnn(C[C@H](C)O)c1NC(=O)NCc1ccccc1 ZINC000040891553 213397913 /nfs/dbraw/zinc/39/79/13/213397913.db2.gz YNFDLYDIZXVDFB-LBPRGKRZSA-N 0 0 346.387 1.762 1 0 EDAFRN O=C(Nc1ccon1)c1nc[nH]c1C(=O)N1CCc2ccccc2C1 ZINC000036387779 213093841 /nfs/dbraw/zinc/09/38/41/213093841.db2.gz ZQPFNPUSJXJFPP-UHFFFAOYSA-N 0 0 337.339 1.849 3 0 EDAFRN O=C1c2cccc([C@H]3CC=CO3)c2C(=O)N1[C@H]1CCC(=O)NC1=O ZINC000028862618 212640956 /nfs/dbraw/zinc/64/09/56/212640956.db2.gz GLEOACZQYDLSEO-NWDGAFQWSA-N 0 0 326.308 1.063 1 0 EDAFRN COc1cccc2c1[C@H]1CO[C@H]3[C@@H]4C[C@H](C(=O)[O-])[C@H]([C@@H](C2)N13)[N@@H+]4C ZINC000022870905 212331081 /nfs/dbraw/zinc/33/10/81/212331081.db2.gz VOUMVHRRAVBACH-RFYYLXGVSA-N 0 0 330.384 1.106 1 0 EDAFRN C[C@@H]1[C@@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F ZINC000000012698 208549544 /nfs/dbraw/zinc/54/95/44/208549544.db2.gz ORHUFIOIUIPUTP-KRTXAFLBSA-N 0 0 349.337 1.849 1 0 EDAFRN COc1ccc2cccc(CCNC(=O)C3CN(C(C)=O)C3)c2c1 ZINC000169351163 533339606 /nfs/dbraw/zinc/33/96/06/533339606.db2.gz ZNIKNINEFOQECM-UHFFFAOYSA-N 0 0 326.396 1.985 1 0 EDAFRN CC1=CCN2NC(S(=O)(=O)Nc3c(F)cccc3F)=NC2=N1 ZINC000113010126 441578266 /nfs/dbraw/zinc/57/82/66/441578266.db2.gz NHMTUAZFVQMRRK-UHFFFAOYSA-N 0 0 327.316 1.156 2 0 EDAFRN CCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21 ZINC000231401000 282597673 /nfs/dbraw/zinc/59/76/73/282597673.db2.gz QCOXYZFUHMUEIC-BTXBGFNFSA-N 0 0 330.377 1.726 1 0 EDAFRN COC(=O)CNC(=O)c1c(NO)cc(-c2ccc(F)cc2)oc1=O ZINC000103238562 219273712 /nfs/dbraw/zinc/27/37/12/219273712.db2.gz FQSJJXDJKNYTHV-UHFFFAOYSA-N 0 0 336.275 1.150 1 0 EDAFRN Cc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000103250666 219275392 /nfs/dbraw/zinc/27/53/92/219275392.db2.gz ZNVOTPXAEUABKZ-GFOCRRMGSA-N 0 0 341.367 1.018 1 0 EDAFRN Cn1c(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)oc1=O ZINC000040938752 213402511 /nfs/dbraw/zinc/40/25/11/213402511.db2.gz UUQDSPWZJMNRIR-UHFFFAOYSA-N 0 0 330.365 1.960 1 0 EDAFRN O=C(CCCO)CCCCCCCCCC1=N[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013380007 290965859 /nfs/dbraw/zinc/96/58/59/290965859.db2.gz CMHLWFDIUYEHTJ-KZNAEPCWSA-N 0 0 343.464 1.376 1 0 biogenic,in-vitro EDAFRN COc1ccccc1NC(=O)OC[C@@H]1CSCCS(=O)(=O)N1 ZINC000072139540 216025644 /nfs/dbraw/zinc/02/56/44/216025644.db2.gz VIGWFAHLKDUWQM-SNVBAGLBSA-N 0 0 346.430 1.279 3 0 EDAFRN CCOC(=O)N1CCN(C(=O)c2cnc3cc(C(C)=O)[nH]c3c2)CC1 ZINC000072323346 216149603 /nfs/dbraw/zinc/14/96/03/216149603.db2.gz RUYXCWIBNYRPRE-UHFFFAOYSA-N 0 0 344.371 1.680 2 0 EDAFRN CN(C)C(=O)CN1CCC[C@@H]1c1nccnc1Nc1ccccn1 ZINC000072384811 216185980 /nfs/dbraw/zinc/18/59/80/216185980.db2.gz PATBBMKGONEBSG-CYBMUJFWSA-N 0 0 326.404 1.840 1 0 EDAFRN O=C1NC(=O)[C@H]2[C@H]3C=C([C@](O)(c4ccccc4)c4ccccn4)[C@H](C3)[C@@H]12 ZINC000028655160 212631105 /nfs/dbraw/zinc/63/11/05/212631105.db2.gz HJKICPDOSDEUDV-YUNHWMIISA-N 0 0 346.386 1.782 1 0 EDAFRN CC[C@@]1(C(=O)OC)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000020150379 212106786 /nfs/dbraw/zinc/10/67/86/212106786.db2.gz MNQANYLTQZFWNZ-SFDCBXKLSA-N 0 0 334.347 1.023 1 0 EDAFRN [NH3+][C@@H](CSC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)[O-] ZINC000013757247 211633221 /nfs/dbraw/zinc/63/32/21/211633221.db2.gz PFHGBMLIIWQSFL-JTQLQIEISA-N 0 0 345.376 1.877 1 0 EDAFRN CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1nccs1 ZINC000013645212 211596755 /nfs/dbraw/zinc/59/67/55/211596755.db2.gz DMMOSNCHCAZGNV-YVECIDJPSA-N 0 0 325.434 1.593 1 0 EDAFRN O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H]1CCCO1 ZINC000012079734 211288582 /nfs/dbraw/zinc/28/85/82/211288582.db2.gz MPFGZRZYFNXGKP-UKRRQHHQSA-N 0 0 325.368 1.742 1 0 EDAFRN O=C(c1ccnnc1)N1CCC2(CC1)NC(=O)C[C@H]2c1ccncc1 ZINC000096069774 218568561 /nfs/dbraw/zinc/56/85/61/218568561.db2.gz DHSWKVCNQHGNRA-HNNXBMFYSA-N 0 0 337.383 1.150 1 0 EDAFRN C[C@]12CCC[C@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@H](CC[C@@]13C)[C@@](O)(CO)C2=O ZINC000095919182 560054637 /nfs/dbraw/zinc/05/46/37/560054637.db2.gz ROHGZJRPRRSYLD-ZBCWEOQNSA-N 0 0 348.439 1.981 1 0 biogenic,in-vitro EDAFRN COCCn1c(=O)c(C)nc2cnc(Oc3ccc(OC)cc3)nc21 ZINC000004238721 210150011 /nfs/dbraw/zinc/15/00/11/210150011.db2.gz BYMGIZXXBNIXRH-UHFFFAOYSA-N 0 0 342.355 1.942 1 0 EDAFRN O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccn1 ZINC000003905712 210090090 /nfs/dbraw/zinc/09/00/90/210090090.db2.gz NDACCRWXRFMMPB-XCCSTKFXSA-N 0 0 326.356 1.010 1 0 EDAFRN C[C@@H]([NH3+])[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cccnc3)[C@H](C)[C@H]12 ZINC000003777807 210075247 /nfs/dbraw/zinc/07/52/47/210075247.db2.gz PAEDOKMKRUFOLY-CNVPUSNMSA-N 0 0 333.413 1.435 1 0 EDAFRN Cc1ccc(Cn2cnc3c2nc(S(C)(=O)=O)nc3N(C)C)cc1 ZINC000003647019 210070994 /nfs/dbraw/zinc/07/09/94/210070994.db2.gz XQKMPJOBMWTTIV-UHFFFAOYSA-N 0 0 345.428 1.653 1 0 EDAFRN CNC(=[NH2+])N1C=CC[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@H](O)C[C@]32[C@H](C)CC1 ZINC000103524907 290961008 /nfs/dbraw/zinc/96/10/08/290961008.db2.gz VMKFTOAHDZMSMX-XIGDWMAMSA-N 0 0 345.443 1.928 1 0 biogenic,in-vitro EDAFRN CCOC(=O)Cn1c(C)nc2nn(Cc3ccccc3)cc2c1=O ZINC000001636552 209770982 /nfs/dbraw/zinc/77/09/82/209770982.db2.gz GHJNLIAIJKSOEQ-UHFFFAOYSA-N 0 0 326.356 1.513 1 0 EDAFRN COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@@H]3C[C@@H]32)cc1 ZINC000035323128 213021991 /nfs/dbraw/zinc/02/19/91/213021991.db2.gz ZPZCRHNAIUYXKE-ZUISRVRFSA-N 0 0 338.363 1.393 1 0 EDAFRN Cc1nn(C)cc1CN1CCc2nc(-c3cccnc3)[nH]c(=O)c2C1 ZINC000072339853 216157429 /nfs/dbraw/zinc/15/74/29/216157429.db2.gz RUCPARLTIXGYOV-UHFFFAOYSA-N 0 0 336.399 1.844 1 0 EDAFRN COc1ncc(CN2CCC[C@H]2c2n[nH]cc2C(=O)N(C)C)cn1 ZINC000072366806 216171828 /nfs/dbraw/zinc/17/18/28/216171828.db2.gz XIBCOJGRUCDQJD-ZDUSSCGKSA-N 0 0 330.392 1.247 1 0 EDAFRN CCOC(=O)C[C@H]1NN=C2N(c3cccc(Cl)c3)CCN2C1=O ZINC000028869694 212640929 /nfs/dbraw/zinc/64/09/29/212640929.db2.gz INYGCFBHLBTQAG-GFCCVEGCSA-N 0 0 336.779 1.185 1 0 EDAFRN CC(C)n1c2ncnc(Nc3ccnnc3)c2nc1C(CO)CO ZINC000095598287 218444539 /nfs/dbraw/zinc/44/45/39/218444539.db2.gz NMOPSVILFGBLLC-UHFFFAOYSA-N 0 0 329.364 1.009 1 0 EDAFRN COc1cncc(-c2cccc(C3=N[C@@H]4C=CC=C(C(N)=O)[C@H]4N3)c2)c1 ZINC000096916086 218898898 /nfs/dbraw/zinc/89/88/98/218898898.db2.gz VGRUGTFLZSMSFQ-QZTJIDSGSA-N 0 0 346.390 1.826 1 0 EDAFRN COc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)cc2)cc1O ZINC000059586288 560082957 /nfs/dbraw/zinc/08/29/57/560082957.db2.gz YMUNILWOTSCYLI-UOWSJYKBSA-N 0 0 329.352 1.969 1 0 biogenic,in-vitro EDAFRN Cn1c(NC(=O)c2ccc(Cl)cc2)cc2c1c(=O)n(C)c(=O)n2C ZINC000101657205 219152674 /nfs/dbraw/zinc/15/26/74/219152674.db2.gz QFZGBTDEZXTGJK-UHFFFAOYSA-N 0 0 346.774 1.481 1 0 EDAFRN Cc1noc(C)c1C(=O)N1CCC2(CN(c3ncccn3)C2)CC1 ZINC000003956117 210096151 /nfs/dbraw/zinc/09/61/51/210096151.db2.gz KONUELSKRCRRQH-UHFFFAOYSA-N 0 0 327.388 1.824 1 0 EDAFRN COc1ccc(OC)c(N(C)c2ccc3nc(N)nc(N)c3n2)c1 ZINC000003814938 210077514 /nfs/dbraw/zinc/07/75/14/210077514.db2.gz IAJBBAZZECRIII-UHFFFAOYSA-N 0 0 326.360 1.974 1 0 EDAFRN COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C)C2=O)cc1 ZINC000103243707 219274663 /nfs/dbraw/zinc/27/46/63/219274663.db2.gz FVSSDNGQAZIXTL-UHFFFAOYSA-N 0 0 325.368 1.944 1 0 EDAFRN CCN(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1 ZINC000001651318 209773756 /nfs/dbraw/zinc/77/37/56/209773756.db2.gz MFBPWFJTYVWCOR-ZFWWWQNUSA-N 0 0 349.431 1.925 1 0 EDAFRN CCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 ZINC000028643228 212629068 /nfs/dbraw/zinc/62/90/68/212629068.db2.gz QXBJEFXNNOIYNV-KBPBESRZSA-N 0 0 325.365 1.016 1 0 EDAFRN O=c1ncn(Cc2ccccc2)c2nc(N3CCOCC3)sc21 ZINC000084730968 217637085 /nfs/dbraw/zinc/63/70/85/217637085.db2.gz OMCAJEKCFXIKMN-UHFFFAOYSA-N 0 0 328.397 1.738 1 0 EDAFRN Cc1ccnc2nc(C(=O)OCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)nn21 ZINC000012697720 211433765 /nfs/dbraw/zinc/43/37/65/211433765.db2.gz ASTQQJXQOZDFNY-UHTWSYAYSA-N 0 0 345.403 1.530 1 0 EDAFRN COCCN1CCCc2sc(C(=O)NC[C@H]3CCCO3)nc21 ZINC000096264602 218732220 /nfs/dbraw/zinc/73/22/20/218732220.db2.gz WQPUQAYSGVUIAW-LLVKDONJSA-N 0 0 325.434 1.451 1 0 EDAFRN CN(C)c1cccc(-c2nccc(N3CCC(C(N)=O)CC3)n2)c1 ZINC000036381466 132392070 /nfs/dbraw/zinc/39/20/70/132392070.db2.gz XBQFYTFSCZLPQF-UHFFFAOYSA-N 0 0 325.416 1.911 3 0 EDAFRN CC(=S)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H](C)N3C=O)C(=O)O1 ZINC000003994578 534960608 /nfs/dbraw/zinc/96/06/08/534960608.db2.gz GISWEAJXRZGTHU-MFKMUULPSA-N 0 0 349.412 1.692 1 0 EDAFRN C[C@@]12CC[C@H](CSc3nn[nH]n3)C[C@]1(C)C[C@H](C(=O)[O-])[NH2+]C2 ZINC000029224211 581092594 /nfs/dbraw/zinc/09/25/94/581092594.db2.gz XTTJVGFNQFHWPI-GIFSMMMISA-N 0 0 325.438 1.551 1 0 EDAFRN CCn1ncnc1[C@H](C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 ZINC000052912405 214154416 /nfs/dbraw/zinc/15/44/16/214154416.db2.gz OQFWKYRHADSFJO-QMMMGPOBSA-N 0 0 339.758 1.906 1 0 EDAFRN Cc1ccc2nc3c([O-])n(CC(=O)N4CCN(C)CC4)[nH+]cc-3c2c1 ZINC000101799627 219165296 /nfs/dbraw/zinc/16/52/96/219165296.db2.gz MBIROMZVHLYJTL-UHFFFAOYSA-N 0 0 339.399 1.324 1 0 EDAFRN COc1ccc(C2=NN3C(c4snnc4C)=NN[C@@H]3S2)cc1 ZINC000103206401 219270082 /nfs/dbraw/zinc/27/00/82/219270082.db2.gz MKSBRJSDGYYMTC-ZDUSSCGKSA-N 0 0 332.414 1.814 1 0 EDAFRN CCOC(=O)C(=O)Nc1ccc2c(c1)-n1cc(C(=O)OC)nc1CO2 ZINC000040632068 213362534 /nfs/dbraw/zinc/36/25/34/213362534.db2.gz SBRYVQWCVCCBNY-UHFFFAOYSA-N 0 0 345.311 1.053 1 0 EDAFRN NC(=O)c1cccc(Cn2nnc3c2nc(N)nc3-c2ccco2)c1 ZINC000040393666 213296285 /nfs/dbraw/zinc/29/62/85/213296285.db2.gz OJEKDWVTJNQVRR-UHFFFAOYSA-N 0 0 335.327 1.211 1 0 EDAFRN C[S@](=O)/C=C/C(=O)N[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 ZINC000035086365 213008135 /nfs/dbraw/zinc/00/81/35/213008135.db2.gz YIMIJWXCYXPRAS-ORIKITNWSA-N 0 0 332.425 1.657 1 0 EDAFRN COCC(=O)[C@@H](C(=O)OC)[C@@H](CCc1ccccc1)NC(=O)OC ZINC000072136615 216024782 /nfs/dbraw/zinc/02/47/82/216024782.db2.gz RCBAHEUGKIESCC-HIFRSBDPSA-N 0 0 337.372 1.349 1 0 EDAFRN [NH3+][C@@H](CC(=O)[O-])C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072139844 216026442 /nfs/dbraw/zinc/02/64/42/216026442.db2.gz CLLOQUCRDXPDAL-JTQLQIEISA-N 0 0 335.747 1.640 1 0 EDAFRN O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(-c2nn[nH]n2)cc1 ZINC000027186991 212549238 /nfs/dbraw/zinc/54/92/38/212549238.db2.gz GXFTZHPIQVUUCE-UHFFFAOYSA-N 0 0 333.315 1.299 1 0 EDAFRN CC(C)C[C@@H]1COc2cc(N(C)CCO)ccc2S(=O)(=O)N1 ZINC000095566469 218438152 /nfs/dbraw/zinc/43/81/52/218438152.db2.gz MLLXVRHEACHFAE-GFCCVEGCSA-N 0 0 328.434 1.201 3 0 EDAFRN Cn1c(C(=O)NC[C@H]2CCCO2)cc2c1c1ccccc1n(C)c2=O ZINC000004938651 210329316 /nfs/dbraw/zinc/32/93/16/210329316.db2.gz SMWXAGLOILJZBJ-GFCCVEGCSA-N 0 0 339.395 1.939 3 0 aggregator EDAFRN Cc1nc2c(N3CCOCC3)nccn2c1-c1cnn(CCF)c1 ZINC000169333453 226546210 /nfs/dbraw/zinc/54/62/10/226546210.db2.gz OVQSQHMHFMCJMZ-UHFFFAOYSA-N 0 0 330.367 1.707 1 0 EDAFRN COc1c2ccc(=O)oc2c(C[C@H](O)C(C)(C)O)c(OC)c1OC ZINC000014611045 560222946 /nfs/dbraw/zinc/22/29/46/560222946.db2.gz HJRKWDUNTXYKKL-NSHDSACASA-N 0 0 338.356 1.493 1 0 biogenic,in-vitro EDAFRN O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccc2ncccc2c1 ZINC000004168428 210138987 /nfs/dbraw/zinc/13/89/87/210138987.db2.gz OXFAUNBEYLXQFP-GGNLRSJOSA-N 0 0 347.374 1.980 1 0 EDAFRN Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCCc1ccccc1)c(C)[n+]2[O-] ZINC000102056119 219183082 /nfs/dbraw/zinc/18/30/82/219183082.db2.gz CJDWWVNMHWXPHU-UHFFFAOYSA-N 0 0 337.379 1.696 1 0 EDAFRN CCCc1cc(=O)[nH]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2)n1 ZINC000066258276 215027696 /nfs/dbraw/zinc/02/76/96/215027696.db2.gz UBWAITCGAXTXBG-HNNXBMFYSA-N 0 0 339.399 1.707 1 0 EDAFRN Nc1nc2c(nnn2Cc2ccc3n[nH]nc3c2)c(-c2ccco2)n1 ZINC000040828500 213391903 /nfs/dbraw/zinc/39/19/03/213391903.db2.gz JLPAUIGRIPHUJC-UHFFFAOYSA-N 0 0 333.315 1.383 1 0 EDAFRN C[C@@H]1[NH2+][C@H](CC[C@H](O)CCCCCC[C@@H](O)CC(=O)[O-])CC[C@H]1O ZINC000085488294 290964677 /nfs/dbraw/zinc/96/46/77/290964677.db2.gz GITKLRWRJMRRKJ-MZBWOGCUSA-N 0 0 345.480 1.805 1 0 biogenic,in-vitro EDAFRN NC(=O)CNC(=O)C[S@](=O)C1c2ccccc2-c2ccccc21 ZINC000038441671 213208876 /nfs/dbraw/zinc/20/88/76/213208876.db2.gz OZEGNMQUDMNARM-HSZRJFAPSA-N 0 0 328.393 1.107 1 0 EDAFRN O=S(=O)(CC1=NCCS1)C1=NNC[C@@H]1c1ccc(Cl)cc1 ZINC000072118589 216012215 /nfs/dbraw/zinc/01/22/15/216012215.db2.gz NUDHOCDLBMSSPH-LLVKDONJSA-N 0 0 343.861 1.900 1 0 EDAFRN CN(C)C(=O)CN1CCC[C@H]1c1nccnc1Nc1ccccn1 ZINC000072384812 216185398 /nfs/dbraw/zinc/18/53/98/216185398.db2.gz PATBBMKGONEBSG-ZDUSSCGKSA-N 0 0 326.404 1.840 1 0 EDAFRN Nc1nc(C(=O)NCc2ccccc2)cn2nc(-c3ccco3)nc12 ZINC000028526121 212623089 /nfs/dbraw/zinc/62/30/89/212623089.db2.gz NPPMROMZLZOWBR-UHFFFAOYSA-N 0 0 334.339 1.897 1 0 EDAFRN CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O ZINC000027201153 212549042 /nfs/dbraw/zinc/54/90/42/212549042.db2.gz NJNNKSGOBUNLHA-HZPDHXFCSA-N 0 0 333.432 1.011 1 0 EDAFRN COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)=NCC2 ZINC000084757915 217642300 /nfs/dbraw/zinc/64/23/00/217642300.db2.gz STVYJCDTYMALCL-UHFFFAOYSA-N 0 0 346.408 1.745 1 0 EDAFRN Cn1c(C(=O)NC[C@H]2CCCO2)cc2c1c1ccccc1[nH]c2=O ZINC000008606897 210973364 /nfs/dbraw/zinc/97/33/64/210973364.db2.gz QBDQQAGZGMLKRQ-LLVKDONJSA-N 0 0 325.368 1.929 3 0 EDAFRN CNC(=O)[C@@H](C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O ZINC000006944206 210747568 /nfs/dbraw/zinc/74/75/68/210747568.db2.gz LWSMUGZOFXODQS-GFCCVEGCSA-N 0 0 325.372 1.506 1 0 EDAFRN C[C@H](C(=O)Nc1nnc(C2CC2)s1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000006176108 210597817 /nfs/dbraw/zinc/59/78/17/210597817.db2.gz OELFXUVMDHGKKB-MIMYLULJSA-N 0 0 346.412 1.694 3 0 EDAFRN CCCc1nnc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 ZINC000004104246 210120717 /nfs/dbraw/zinc/12/07/17/210120717.db2.gz VPEGOZPEWSTGEE-KGOITJQVSA-N 0 0 346.412 1.236 1 0 EDAFRN COc1cccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c21 ZINC000101863225 219168584 /nfs/dbraw/zinc/16/85/84/219168584.db2.gz TVRBMXAEOOWAEX-UHFFFAOYSA-N 0 0 342.399 1.973 1 0 EDAFRN N=C1N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12 ZINC000103253335 219276927 /nfs/dbraw/zinc/27/69/27/219276927.db2.gz ILEVRVSXJKOWJQ-ZVZYQTTQSA-N 0 0 338.367 1.481 1 0 EDAFRN Cc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)ccc1N ZINC000072107366 216009193 /nfs/dbraw/zinc/00/91/93/216009193.db2.gz IQTRQRMEKPZEQX-UHFFFAOYSA-N 0 0 347.396 1.875 1 0 EDAFRN O=C([O-])c1cn(C2CC2)c2nc(N3C[C@H]4C[C@@H]3C[NH2+]4)c(F)cc2c1=O ZINC000027564107 212565437 /nfs/dbraw/zinc/56/54/37/212565437.db2.gz AKLKDHLCSQCLFE-PSASIEDQSA-N 0 0 344.346 1.119 1 0 EDAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@@H](C[NH3+])C3)cc21 ZINC000027518731 212560997 /nfs/dbraw/zinc/56/09/97/212560997.db2.gz BAWJTQWTEJOBTP-JTQLQIEISA-N 0 0 333.363 1.644 1 0 EDAFRN COc1ccc(Nc2nc(NCCO)nc(N3CCCC3)n2)cc1 ZINC000012509029 211394637 /nfs/dbraw/zinc/39/46/37/211394637.db2.gz QDGWCTLLQIUYEH-UHFFFAOYSA-N 0 0 330.392 1.628 3 0 EDAFRN COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCO ZINC000012479657 211392185 /nfs/dbraw/zinc/39/21/85/211392185.db2.gz GDDPCDCTFRRGBY-DZGCQCFKSA-N 0 0 330.384 1.552 3 0 EDAFRN CC[C@]1(C)CN(S(=O)(=O)OCC(Cl)(Cl)Cl)C(=O)N1 ZINC000012472690 211390843 /nfs/dbraw/zinc/39/08/43/211390843.db2.gz JXZPUMPVUNHYOU-SSDOTTSWSA-N 0 0 339.628 1.812 3 0 EDAFRN COc1ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C(=O)O[C@H]4C[C@@H]2C[C@@H]34)cc1 ZINC000169301777 534082961 /nfs/dbraw/zinc/08/29/61/534082961.db2.gz QBIXQUUWHHOLLI-XAMOSUDMSA-N 0 0 345.351 1.375 1 0 EDAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000069487728 574416193 /nfs/dbraw/zinc/41/61/93/574416193.db2.gz XTAAZLUPRFLSQQ-HNNXBMFYSA-N 0 0 328.368 1.906 1 0 endogenous,in-vitro EDAFRN O=C1NC(=S)NC1=Cc1cnc(-c2ccc3c(c2)COC3=O)s1 ZINC000101463999 219128054 /nfs/dbraw/zinc/12/80/54/219128054.db2.gz PAMGVDSSHQHVQV-NYYWCZLTSA-N 0 0 343.389 1.826 1 0 EDAFRN COCCn1c(=O)c(CCc2ccccc2)nc2cnc(OC)nc21 ZINC000004238484 210150321 /nfs/dbraw/zinc/15/03/21/210150321.db2.gz MCFRLPGSJHTESG-UHFFFAOYSA-N 0 0 340.383 1.627 1 0 EDAFRN O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)NC(=O)NCc1ccco1 ZINC000003308652 210003046 /nfs/dbraw/zinc/00/30/46/210003046.db2.gz PTMQSPMAUCWKPK-XQQFMLRXSA-N 0 0 334.372 1.975 1 0 EDAFRN O=C(NCc1ccc(F)cc1F)c1cc2cccnc2n(O)c1=O ZINC000103253123 219277078 /nfs/dbraw/zinc/27/70/78/219277078.db2.gz VLKPQQHJINFIPV-UHFFFAOYSA-N 0 0 331.278 1.842 1 0 EDAFRN N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000039240693 213232658 /nfs/dbraw/zinc/23/26/58/213232658.db2.gz CKWVTUATPSJHFV-UHFFFAOYSA-N 0 0 343.364 1.812 1 0 EDAFRN COc1ccc(C2(C(=O)N3CCOCC3)CCOCC2)cc1OC ZINC000000912166 209695744 /nfs/dbraw/zinc/69/57/44/209695744.db2.gz VRUZGNZYQGMCRW-UHFFFAOYSA-N 0 0 335.400 1.611 3 0 EDAFRN CSCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O ZINC000072174753 216065303 /nfs/dbraw/zinc/06/53/03/216065303.db2.gz LPNPHRAKQJYOLN-AWEZNQCLSA-N 0 0 334.397 1.796 1 0 EDAFRN Cc1c(F)c(N2C[C@H]([NH3+])[C@H]2C)nc2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000028226530 212606261 /nfs/dbraw/zinc/60/62/61/212606261.db2.gz CJNYYMMSHWDEPY-KCJUWKMLSA-N 0 0 346.362 1.413 1 0 EDAFRN CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccco1 ZINC000000044117 209386412 /nfs/dbraw/zinc/38/64/12/209386412.db2.gz FDERVCFEOHKBSB-ZOMKSWQUSA-N 0 0 338.356 1.446 1 0 EDAFRN COC(=O)[C@@H]1C[C@@](O)(C(=O)OC)c2c(N)c(Cl)cc(Cl)c2N1 ZINC000073386176 216382273 /nfs/dbraw/zinc/38/22/73/216382273.db2.gz NIJBZHMMNZKAQQ-CPFSXVBKSA-N 0 0 349.170 1.293 1 0 EDAFRN COc1cccc2cc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)oc21 ZINC000013827027 211647335 /nfs/dbraw/zinc/64/73/35/211647335.db2.gz VDBUGTTYXBCZTF-UHFFFAOYSA-N 0 0 340.339 1.393 1 0 EDAFRN CCCOC(=O)[C@H]1N2C(=O)N[C@@H](C(=O)OCCC)[C@H]2SC1(C)C ZINC000012478757 211391779 /nfs/dbraw/zinc/39/17/79/211391779.db2.gz HOROARFPHFSYJN-GMTAPVOTSA-N 0 0 344.433 1.507 3 0 EDAFRN O[C@H]1CCN(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)C1 ZINC000095557240 218436327 /nfs/dbraw/zinc/43/63/27/218436327.db2.gz DSXKHNQVXUJTRO-AWEZNQCLSA-N 0 0 347.382 1.389 1 0 EDAFRN CCOC(=O)N1CCN(c2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000000002868 520962286 /nfs/dbraw/zinc/96/22/86/520962286.db2.gz DTQOVVVAFAIQQX-UHFFFAOYSA-N 0 0 341.371 1.683 1 0 EDAFRN CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000169309309 527932502 /nfs/dbraw/zinc/93/25/02/527932502.db2.gz WHQLYJSNDOIVHJ-ZFRZLUBXSA-N 0 0 334.372 1.257 1 0 EDAFRN NC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccc4n[nH]cc4c3)on2)C1 ZINC000063540000 214761256 /nfs/dbraw/zinc/76/12/56/214761256.db2.gz NYZBKPORWJDPBX-LLVKDONJSA-N 0 0 339.355 1.555 1 0 EDAFRN CN(CCc1ccccc1)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 ZINC000169294439 529934596 /nfs/dbraw/zinc/93/45/96/529934596.db2.gz CUIUPTOQFMZUKU-UHFFFAOYSA-N 0 0 336.395 1.669 1 0 EDAFRN O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCc2ccccc2C1 ZINC000004077819 210114849 /nfs/dbraw/zinc/11/48/49/210114849.db2.gz NLXQHXJNOOXSLI-MHGIMSBQSA-N 0 0 336.391 1.378 1 0 EDAFRN Cc1[nH][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)N=NC1=S ZINC000102963797 219244245 /nfs/dbraw/zinc/24/42/45/219244245.db2.gz YVGSPAVLFMRTFE-YGRLFVJLSA-N 0 0 325.397 1.931 1 0 EDAFRN COc1ccc(CN2c3ccc(/C=C/C(N)=O)cc3C(=O)C2=O)cc1 ZINC000103230714 219272263 /nfs/dbraw/zinc/27/22/63/219272263.db2.gz YCIKZMYZNWGHGP-WEVVVXLNSA-N 0 0 336.347 1.923 1 0 EDAFRN C[C@@H]1Cc2cc3nc(CCCN4CCOCC4)n[n+]([O-])c3cc2C1 ZINC000040413072 213300297 /nfs/dbraw/zinc/30/02/97/213300297.db2.gz IABHDRNSUCTYBQ-CYBMUJFWSA-N 0 0 328.416 1.263 1 0 EDAFRN CC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000000563628 209665466 /nfs/dbraw/zinc/66/54/66/209665466.db2.gz SBRWXRGDSRABIH-CRJCFHLZSA-N 0 0 339.347 1.744 1 0 EDAFRN C=C1C(NC[C@@H]2CCCO2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021525880 212229396 /nfs/dbraw/zinc/22/93/96/212229396.db2.gz VTTIFSFVODJPEX-AWEZNQCLSA-N 0 0 336.413 1.937 1 0 EDAFRN CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(C(=O)OC)nn2)ON1C ZINC000082149182 217478593 /nfs/dbraw/zinc/47/85/93/217478593.db2.gz VCVHFVFKTVBNMG-WDEREUQCSA-N 0 0 348.296 1.423 1 0 EDAFRN CC1(C)OC(=O)c2c1ccn(C[C@H](O)COc1ccccc1)c2=O ZINC000084670885 217629856 /nfs/dbraw/zinc/62/98/56/217629856.db2.gz SMJCDEZHKBDWFY-LBPRGKRZSA-N 0 0 329.352 1.694 1 0 EDAFRN NC(=O)c1cnn2c1n[n+]([O-])c1ccc(OCc3ccccc3)cc12 ZINC000095604973 218446276 /nfs/dbraw/zinc/44/62/76/218446276.db2.gz VIGQXTRHNQBJFI-UHFFFAOYSA-N 0 0 335.323 1.194 1 0 EDAFRN CNC(=O)C[C@@H]1CC2(CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000096079435 218578177 /nfs/dbraw/zinc/57/81/77/218578177.db2.gz ZCFYCBXOPXVZGD-CYBMUJFWSA-N 0 0 336.457 1.603 1 0 EDAFRN CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000104182594 285898015 /nfs/dbraw/zinc/89/80/15/285898015.db2.gz GBRAYANSGPYTCE-MMQJMDILSA-N 0 0 348.374 1.413 1 0 EDAFRN Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)n1 ZINC000004057470 292564663 /nfs/dbraw/zinc/56/46/63/292564663.db2.gz WZZSDWNFDJVCPR-VZAMPYOESA-N 0 0 325.368 1.526 1 0 EDAFRN O=C(NCc1[nH]cc2cncnc21)[C@@H](c1ccccc1)N1CCC1=O ZINC000049772002 214032214 /nfs/dbraw/zinc/03/22/14/214032214.db2.gz INHKMZCZPKNXJG-WMLDXEAASA-N 0 0 335.367 1.040 1 0 EDAFRN CC(=O)NC[C@H]1CN(c2ccc([C@@H]3[C@H]4COC[C@H]43)c(F)c2)C(=O)O1 ZINC000101506612 219129119 /nfs/dbraw/zinc/12/91/19/219129119.db2.gz ILPVDZNWQCWDAI-YYWXWVFPSA-N 0 0 334.347 1.647 1 0 EDAFRN COCCn1c(=O)c(-c2ccccc2)nc2cnc(N(C)C)nc21 ZINC000004239182 210149518 /nfs/dbraw/zinc/14/95/18/210149518.db2.gz RFCIGFYWFUMSQI-UHFFFAOYSA-N 0 0 325.372 1.566 1 0 EDAFRN CCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000004061646 210110681 /nfs/dbraw/zinc/11/06/81/210110681.db2.gz ZDZIWINYMLMGQZ-UHFFFAOYSA-N 0 0 343.412 1.277 3 0 EDAFRN O=C(O[C@@H]1OC(=O)C(Cl)=C1N1CCOCC1)c1ccccc1F ZINC000003903576 210089094 /nfs/dbraw/zinc/08/90/94/210089094.db2.gz WKQDMSBLRYRBNR-OAHLLOKOSA-N 0 0 341.722 1.648 1 0 EDAFRN COC(=O)[C@H](CO)NC(=O)c1cnc2cc(Cl)ccc2c1Cl ZINC000040379933 213294487 /nfs/dbraw/zinc/29/44/87/213294487.db2.gz OQRJUWPAFIMPEH-NSHDSACASA-N 0 0 343.166 1.805 1 0 EDAFRN COc1ccc(CNC(=O)Nc2cc(-c3nn[nH]n3)ccn2)cc1 ZINC000072182372 216067699 /nfs/dbraw/zinc/06/76/99/216067699.db2.gz CAVZCFMVRXXVLR-UHFFFAOYSA-N 0 0 325.332 1.592 1 0 EDAFRN O=C(CN1C(=O)CNC1=O)Nc1c2ccccc2nc2c1CCCC2 ZINC000029253733 212660356 /nfs/dbraw/zinc/66/03/56/212660356.db2.gz ZXKCZGWDUDYUCR-UHFFFAOYSA-N 0 0 338.367 1.604 1 0 EDAFRN NC(=O)c1noc(-c2cc(F)c(N3CCOCC3)c(F)c2F)n1 ZINC000073280746 216373932 /nfs/dbraw/zinc/37/39/32/216373932.db2.gz WXKLNJFLXYEQKO-UHFFFAOYSA-N 0 0 328.250 1.089 1 0 EDAFRN CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N[C@@H](C)CC ZINC000020531890 212145073 /nfs/dbraw/zinc/14/50/73/212145073.db2.gz KSBUBBQRTNTZNP-NSHDSACASA-N 0 0 338.404 1.766 1 0 EDAFRN COCCC(=O)N1C[C@@H](c2ccccc2F)[C@]2(C1)CCCC(=O)N2 ZINC000019593216 212049928 /nfs/dbraw/zinc/04/99/28/212049928.db2.gz ZRKBJEQMMBQQMT-KBXCAEBGSA-N 0 0 334.391 1.827 1 0 EDAFRN CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO ZINC000013656503 211601667 /nfs/dbraw/zinc/60/16/67/211601667.db2.gz HZCXDFJNNWPAFT-SNUQEOBHSA-N 0 0 349.383 1.650 3 0 EDAFRN CCc1nc(CN(C)[C@H]2CCN(Cc3nnc(C4CCC4)o3)C2)no1 ZINC000095402333 218337958 /nfs/dbraw/zinc/33/79/58/218337958.db2.gz SRKHAJKBXLGYJG-ZDUSSCGKSA-N 0 0 346.435 1.989 1 0 EDAFRN COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC ZINC000007992818 210880030 /nfs/dbraw/zinc/88/00/30/210880030.db2.gz NGNNGLRXLWDTDH-KBXCAEBGSA-N 0 0 346.383 1.284 1 0 EDAFRN CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000169309310 528113066 /nfs/dbraw/zinc/11/30/66/528113066.db2.gz WHQLYJSNDOIVHJ-HPTBWKMGSA-N 0 0 334.372 1.257 3 0 EDAFRN CN1C2=NC3(CCCC3)CN2C2=C(N[C@@H](CC3CCCC3)N2)C1=O ZINC000100795200 219107168 /nfs/dbraw/zinc/10/71/68/219107168.db2.gz PBUMHNKGQPUNMR-CYBMUJFWSA-N 0 0 329.448 1.711 1 0 EDAFRN CCCn1[nH]cc/c1=N\C(=O)CN1CCc2c(nc(C3CC3)n2C)C1 ZINC000100974616 219112750 /nfs/dbraw/zinc/11/27/50/219112750.db2.gz UEJCDRPWUPVMRM-LTGZKZEYSA-N 0 0 342.447 1.323 1 0 EDAFRN CS(=O)(=O)N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000101537500 219132826 /nfs/dbraw/zinc/13/28/26/219132826.db2.gz OCYXVFJMRUCGMA-PHIMTYICSA-N 0 0 333.417 1.946 1 0 EDAFRN COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(C)CC1)=N2 ZINC000101768871 219162446 /nfs/dbraw/zinc/16/24/46/219162446.db2.gz XLBCGHWMYZWRDU-HSZRJFAPSA-N 0 0 338.433 1.409 1 0 EDAFRN CN1CN(CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000040575807 213353842 /nfs/dbraw/zinc/35/38/42/213353842.db2.gz AFSFRCXVEOCQOS-AWEZNQCLSA-N 0 0 347.415 1.381 1 0 EDAFRN O=C(Nc1ccc(F)cc1)OC[C@@H]1CSCCS(=O)(=O)N1 ZINC000072104616 216009791 /nfs/dbraw/zinc/00/97/91/216009791.db2.gz DJPKEMQFNGPLKZ-LLVKDONJSA-N 0 0 334.394 1.409 3 0 EDAFRN Cc1ccc(NC(=O)OC[C@H]2CSCCS(=O)(=O)N2)cc1 ZINC000072135746 216024899 /nfs/dbraw/zinc/02/48/99/216024899.db2.gz UXAJITHVUKCMRC-LBPRGKRZSA-N 0 0 330.431 1.578 1 0 EDAFRN NC(=O)c1nc(-c2nc(Cc3ccccc3F)c3ccccn32)n[nH]1 ZINC000073195930 216361846 /nfs/dbraw/zinc/36/18/46/216361846.db2.gz XUYGENJSMNOEQT-UHFFFAOYSA-N 0 0 336.330 1.948 1 0 EDAFRN CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N[C@H](C)CC ZINC000020531891 212144796 /nfs/dbraw/zinc/14/47/96/212144796.db2.gz KSBUBBQRTNTZNP-LLVKDONJSA-N 0 0 338.404 1.766 1 0 EDAFRN CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000019500821 212033860 /nfs/dbraw/zinc/03/38/60/212033860.db2.gz WHQLYJSNDOIVHJ-SFDCBXKLSA-N 0 0 334.372 1.257 3 0 EDAFRN CNc1ccccc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818340 211645970 /nfs/dbraw/zinc/64/59/70/211645970.db2.gz IJHSNIJALDIREJ-UHFFFAOYSA-N 0 0 327.388 1.788 1 0 EDAFRN CCN(CCO)c1nc2nn(C)cc2c2nc(-c3ccco3)nn21 ZINC000095580251 218440390 /nfs/dbraw/zinc/44/03/90/218440390.db2.gz ZEBYAUVRHKMQPR-UHFFFAOYSA-N 0 0 327.348 1.090 1 0 EDAFRN Cn1cccc1C(=O)N1CCn2nnc(COc3cccnc3)c2C1 ZINC000096090976 218586764 /nfs/dbraw/zinc/58/67/64/218586764.db2.gz HYNGPEAYXCQVQZ-UHFFFAOYSA-N 0 0 338.371 1.247 1 0 EDAFRN CCn1cc(C(=O)NCCO)c(=O)c2ccc(-c3ccncc3)cc21 ZINC000005848304 210546877 /nfs/dbraw/zinc/54/68/77/210546877.db2.gz HHIJPZACVRMZNP-UHFFFAOYSA-N 0 0 337.379 1.806 1 0 EDAFRN O=C(Cn1ncc2c1c1ccccc1oc2=O)NC[C@@H]1CCCO1 ZINC000004992549 210352215 /nfs/dbraw/zinc/35/22/15/210352215.db2.gz RRFGOQCRZKOLDC-NSHDSACASA-N 0 0 327.340 1.438 3 0 aggregator EDAFRN O=C(NCc1ccco1)[C@H]1C[C@@H](O)CN1C(=O)Nc1ccccc1 ZINC000004986776 210351530 /nfs/dbraw/zinc/35/15/30/210351530.db2.gz UFDDHEWHONRWJO-UKRRQHHQSA-N 0 0 329.356 1.563 3 0 EDAFRN COc1ccc2c(c1O)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@@]4(O)C(=O)CC3 ZINC000095918754 560054449 /nfs/dbraw/zinc/05/44/49/560054449.db2.gz ISILEFQFEYPRJE-LSZYVWPRSA-N 0 0 331.368 1.239 1 0 biogenic,in-vitro EDAFRN CNc1nn2c(nc(C)cc2CO)c1S(=O)(=O)c1ccccc1 ZINC000066066121 215005662 /nfs/dbraw/zinc/00/56/62/215005662.db2.gz YXXJGHIVBQTMRG-UHFFFAOYSA-N 0 0 332.385 1.405 1 0 EDAFRN COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2)c1 ZINC000003815024 210077451 /nfs/dbraw/zinc/07/74/51/210077451.db2.gz YSSYHMDWUMVMEA-UHFFFAOYSA-N 0 0 326.360 1.819 1 0 EDAFRN C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn3c2c1OC[C@@H]3C ZINC000003781374 210075334 /nfs/dbraw/zinc/07/53/34/210075334.db2.gz WLVUDWNXOTWOTB-YVZVNANGSA-N 0 0 347.346 1.328 1 0 EDAFRN CC1([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CCF)C1 ZINC000038424832 213208567 /nfs/dbraw/zinc/20/85/67/213208567.db2.gz UUXXDPWABMNWFB-UHFFFAOYSA-N 0 0 337.326 1.346 1 0 EDAFRN CC1(C)OC(C)(C)c2nc(-c3cccc(S(N)(=O)=O)c3)nnc21 ZINC000027553807 212563066 /nfs/dbraw/zinc/56/30/66/212563066.db2.gz WQPCDSFTHWSWKE-UHFFFAOYSA-N 0 0 334.401 1.686 1 0 EDAFRN COCCNC(=O)Nc1ncc(-c2cccc(OC)c2)n1CCOC ZINC000021094433 212206661 /nfs/dbraw/zinc/20/66/61/212206661.db2.gz SRJBNVNLYBKSOA-UHFFFAOYSA-N 0 0 348.403 1.973 1 0 EDAFRN COC(=O)c1ccc(CNC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1 ZINC000005520260 210480684 /nfs/dbraw/zinc/48/06/84/210480684.db2.gz ADAWEUHCYBVIDX-VNQPRFMTSA-N 0 0 343.379 1.845 1 0 EDAFRN O=C(COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)NC(=O)NCc1ccco1 ZINC000004870021 210308917 /nfs/dbraw/zinc/30/89/17/210308917.db2.gz PTMQSPMAUCWKPK-YNEHKIRRSA-N 0 0 334.372 1.975 1 0 EDAFRN O=C1[C@@H]2CCCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000013760045 135703044 /nfs/dbraw/zinc/70/30/44/135703044.db2.gz HVMNSDGRMOWMFI-INIZCTEOSA-N 0 0 346.406 1.722 1 0 EDAFRN C[NH+]1CCN(c2cc(-c3cccc(C(=O)[O-])c3)nc3ccnn32)CC1 ZINC000061897793 536418130 /nfs/dbraw/zinc/41/81/30/536418130.db2.gz QTRPOFNXEHEDQY-UHFFFAOYSA-N 0 0 337.383 1.846 3 0 EDAFRN CC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000004581387 210225862 /nfs/dbraw/zinc/22/58/62/210225862.db2.gz SBRWXRGDSRABIH-VZAMPYOESA-N 0 0 339.347 1.744 1 0 EDAFRN CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)s1 ZINC000004104248 210120674 /nfs/dbraw/zinc/12/06/74/210120674.db2.gz VPEGOZPEWSTGEE-FQPOAREZSA-N 0 0 346.412 1.236 1 0 EDAFRN Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)n1 ZINC000004057469 210109397 /nfs/dbraw/zinc/10/93/97/210109397.db2.gz WZZSDWNFDJVCPR-HMEQZMJYSA-N 0 0 325.368 1.526 1 0 EDAFRN C[C@H]1COc2c(N3CC(C)([NH3+])C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000003796033 210075468 /nfs/dbraw/zinc/07/54/68/210075468.db2.gz DJLDMUYZDOLNGQ-QMMMGPOBSA-N 0 0 347.346 1.330 1 0 EDAFRN CCCS(=O)(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 ZINC000028649008 212629710 /nfs/dbraw/zinc/62/97/10/212629710.db2.gz XCDHUOGFNCRUNO-UHFFFAOYSA-N 0 0 342.373 1.946 1 0 EDAFRN CC1(C)C[C@](C)(C(N)=O)c2c(CO)n(-c3ccccc3)c(CO)c21 ZINC000028006943 212595203 /nfs/dbraw/zinc/59/52/03/212595203.db2.gz AWTOPQJLSISKNP-IBGZPJMESA-N 0 0 328.412 1.886 1 0 EDAFRN CO[C@H]1NC(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@@H]1OC ZINC000073313042 216377240 /nfs/dbraw/zinc/37/72/40/216377240.db2.gz OLZHBZWIEFURJT-ZIAGYGMSSA-N 0 0 336.369 1.499 1 0 EDAFRN CCOC(=O)c1cc(Cn2c3ccncc3nc(OCC)c2=O)on1 ZINC000021634439 212236074 /nfs/dbraw/zinc/23/60/74/212236074.db2.gz MYBXONUPWXHKLF-UHFFFAOYSA-N 0 0 344.327 1.403 1 0 EDAFRN COc1cc(-c2noc(C)c2C(=O)NCCO)cc(OC)c1OC ZINC000012474736 211392530 /nfs/dbraw/zinc/39/25/30/211392530.db2.gz VVFLNTKIVMLYBG-UHFFFAOYSA-N 0 0 336.344 1.398 3 0 EDAFRN CCOC(=O)C[C@@H]1OC[C@H](C)N1S(=O)(=O)c1ccc(C)cc1 ZINC000095599827 218445131 /nfs/dbraw/zinc/44/51/31/218445131.db2.gz PUICIELVKUBSCS-JSGCOSHPSA-N 0 0 327.402 1.684 3 0 EDAFRN C[C@H]1CCCC[C@H]1N1CCCCn2c3c(nc21)n(C)c(=O)n(C)c3=O ZINC000095576600 218439607 /nfs/dbraw/zinc/43/96/07/218439607.db2.gz PUQSWEUKBZISOF-QWHCGFSZSA-N 0 0 345.447 1.613 1 0 EDAFRN C[C@@H]1CCC[C@H](C)N1C(=O)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000169301727 226238315 /nfs/dbraw/zinc/23/83/15/226238315.db2.gz SJMGCLZKPVQFKD-MVCJAWRNSA-N 0 0 330.428 1.973 1 0 EDAFRN CCO[P@](=O)([O-])C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1 ZINC000059149327 214614071 /nfs/dbraw/zinc/61/40/71/214614071.db2.gz MAKSKQQRSUORDZ-RRFJBIMHSA-N 0 0 348.380 1.902 1 0 EDAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3C=O)C(=O)O1 ZINC000003980051 210097518 /nfs/dbraw/zinc/09/75/18/210097518.db2.gz RFGBIIVBGFVWGS-HNNXBMFYSA-N 0 0 331.372 1.447 1 0 EDAFRN CC(C)NC(=O)N1CC[C@]2(C1)CCCN(C(=O)c1cnccn1)C2 ZINC000003955902 210096080 /nfs/dbraw/zinc/09/60/80/210096080.db2.gz RRIVREXRRDSEQO-QGZVFWFLSA-N 0 0 331.420 1.523 1 0 EDAFRN Cn1c(OCc2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000045368049 213730717 /nfs/dbraw/zinc/73/07/17/213730717.db2.gz XCVMGVIPMZLFEU-UHFFFAOYSA-N 0 0 334.763 1.203 1 0 in-vivo EDAFRN Cc1c2c(nn1-c1ccccc1)c(=O)n(CC(=O)NC(C)C)nc2C ZINC000020563036 212147901 /nfs/dbraw/zinc/14/79/01/212147901.db2.gz PHPDLABLLIPJHH-UHFFFAOYSA-N 0 0 339.399 1.724 1 0 EDAFRN CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000019898619 285946780 /nfs/dbraw/zinc/94/67/80/285946780.db2.gz WASXVRSKFWQIIC-SUNKGSAMSA-N 0 0 346.305 1.779 1 0 EDAFRN C[C@@H](C(=O)Nc1sccc1C(N)=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000100589946 219102129 /nfs/dbraw/zinc/10/21/29/219102129.db2.gz KMIAQYNPLUUBOZ-GUBZILKMSA-N 0 0 347.396 1.125 1 0 EDAFRN CS(=O)(=O)N1CCC2(CN(C(=O)Nc3cccc(F)c3)C2)CC1 ZINC000004238141 210149073 /nfs/dbraw/zinc/14/90/73/210149073.db2.gz RPFCWYZXPVGZMD-UHFFFAOYSA-N 0 0 341.408 1.715 1 0 EDAFRN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2ccc(N3CC[NH2+]CC3)cc21 ZINC000103284743 219283388 /nfs/dbraw/zinc/28/33/88/219283388.db2.gz YWGNBDNOUULNOT-UHFFFAOYSA-N 0 0 329.400 1.864 1 0 EDAFRN COC(=O)C1=C(N2CCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC ZINC000040565716 213350859 /nfs/dbraw/zinc/35/08/59/213350859.db2.gz YZYXKPZLHQWORG-SJCJKPOMSA-N 0 0 331.393 1.934 1 0 EDAFRN C/C(=C/S(C)(=O)=O)n1c(=O)onc1C(=O)c1ccc(Cl)cc1 ZINC000040423310 213303190 /nfs/dbraw/zinc/30/31/90/213303190.db2.gz NQRWSLKZMSIQJW-FPLPWBNLSA-N 0 0 342.760 1.584 1 0 EDAFRN COc1ccc2c(c1OC)[C@@]13CCN(C)[C@@]14C[C@@H]2O[C@@]4(O)C(=O)CC3 ZINC000039205776 213232032 /nfs/dbraw/zinc/23/20/32/213232032.db2.gz VGXWMITWMBIILG-PZGXJPJSSA-N 0 0 345.395 1.542 1 0 biogenic,in-vitro EDAFRN COc1ccc(NC(=O)OC[C@H]2CSCCS(=O)(=O)N2)cc1 ZINC000072136835 216024894 /nfs/dbraw/zinc/02/48/94/216024894.db2.gz SRVODNQTGJNLKS-NSHDSACASA-N 0 0 346.430 1.279 1 0 EDAFRN CCCC(=O)N1CCc2nc3cc(OC)c(OC)cc3c(=O)n2CC1 ZINC000072340082 216158417 /nfs/dbraw/zinc/15/84/17/216158417.db2.gz ZMDVKMYKVHKWMK-UHFFFAOYSA-N 0 0 345.399 1.599 1 0 EDAFRN COc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCO4)ccc1N ZINC000029124527 212652170 /nfs/dbraw/zinc/65/21/70/212652170.db2.gz YIEUEASPZKQJMD-UHFFFAOYSA-N 0 0 325.324 1.431 1 0 EDAFRN CN1CCC2=C(C(=O)C3C(=O)N(Cc4ccc(F)cc4)CCN23)C1=O ZINC000028826624 212638776 /nfs/dbraw/zinc/63/87/76/212638776.db2.gz OQQOJRQJUVBLMY-UHFFFAOYSA-N 0 0 343.358 1.617 1 0 EDAFRN CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-] ZINC000026146173 212507168 /nfs/dbraw/zinc/50/71/68/212507168.db2.gz BDHFKXHNMQPNQB-UHFFFAOYSA-N 0 0 338.360 1.894 1 0 EDAFRN Cc1cc(C)n(CCN(C)c2nc3nonc3nc2NC2CC2)n1 ZINC000011958653 211276519 /nfs/dbraw/zinc/27/65/19/211276519.db2.gz CBBZTQNKWAPVHL-UHFFFAOYSA-N 0 0 328.380 1.537 3 0 EDAFRN Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2 ZINC000049784613 214032111 /nfs/dbraw/zinc/03/21/11/214032111.db2.gz OYDGHJTZNAFKAQ-UHFFFAOYSA-N 0 0 338.346 1.957 1 0 EDAFRN CCOC(=O)[C@H](C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O ZINC000004139897 210130765 /nfs/dbraw/zinc/13/07/65/210130765.db2.gz OJHSWYYMTHHANY-VIFPVBQESA-N 0 0 331.307 1.240 3 0 EDAFRN CC(=O)c1nnn(-c2cnn(-c3ccccc3)c(=O)c2Cl)c1C ZINC000103235329 219273745 /nfs/dbraw/zinc/27/37/45/219273745.db2.gz TZKXJLNONLLQQW-UHFFFAOYSA-N 0 0 329.747 1.978 1 0 EDAFRN CCC[C@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)NC(C)C ZINC000040401377 213298748 /nfs/dbraw/zinc/29/87/48/213298748.db2.gz ZZYZUUMDQKOEFL-NSHDSACASA-N 0 0 326.397 1.751 1 0 EDAFRN COC[C@H](C(=O)Oc1c(OC)cccc1OC)N1CCCOCC1 ZINC000038883839 213229735 /nfs/dbraw/zinc/22/97/35/213229735.db2.gz NAMJVQYEUBYQBS-CYBMUJFWSA-N 0 0 339.388 1.347 1 0 EDAFRN CN(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 ZINC000072177526 216066372 /nfs/dbraw/zinc/06/63/72/216066372.db2.gz POMJOGCHVYMMPX-QLFBSQMISA-N 0 0 342.399 1.173 1 0 EDAFRN CC1(C)C[C@H]1C(=O)NC(=CCCCCCNC1=[NH+]CCN1)C(=O)[O-] ZINC000026027643 212505805 /nfs/dbraw/zinc/50/58/05/212505805.db2.gz BDWYQZVRGFRMRG-BPLGCGBFSA-N 0 0 336.436 1.226 1 0 EDAFRN CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O ZINC000020279315 212115664 /nfs/dbraw/zinc/11/56/64/212115664.db2.gz MFTHFDKNNLONRG-UHFFFAOYSA-N 0 0 336.432 1.257 3 0 EDAFRN CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](CC)(C(=O)OC)N[C@@H]2c1cccc(F)c1 ZINC000019500772 212034167 /nfs/dbraw/zinc/03/41/67/212034167.db2.gz OFRUCNWWBRLFDL-KYZVSKTDSA-N 0 0 348.374 1.413 1 0 EDAFRN CC(=O)N(C)c1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cn2n1 ZINC000084726377 217636568 /nfs/dbraw/zinc/63/65/68/217636568.db2.gz PAAIHJOFSSZHAL-UHFFFAOYSA-N 0 0 344.396 1.783 1 0 EDAFRN CC(C)Cn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1 ZINC000012405546 211370160 /nfs/dbraw/zinc/37/01/60/211370160.db2.gz SBXUUMJHSPBACO-UHFFFAOYSA-N 0 0 331.420 1.418 1 0 EDAFRN CC(=O)NC[C@@H]1CN(c2ccc(C(C)=O)c([S@](C)=O)c2)C(=O)O1 ZINC000011524866 211220515 /nfs/dbraw/zinc/22/05/15/211220515.db2.gz YAVVBRBWPASQTE-SFDCACGMSA-N 0 0 338.385 1.088 1 0 EDAFRN CN1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)NC1=O ZINC000095565858 218437681 /nfs/dbraw/zinc/43/76/81/218437681.db2.gz BIIWJFMOXVPBRO-VIFPVBQESA-N 0 0 335.713 1.999 1 0 EDAFRN Cc1cc(C)n(-c2nc(Nc3cnccn3)cc(-n3cccn3)n2)n1 ZINC000095922013 218450524 /nfs/dbraw/zinc/45/05/24/218450524.db2.gz CVVQFVJXZSWYML-UHFFFAOYSA-N 0 0 333.359 1.998 1 0 EDAFRN CCS(=O)(=O)NC[C@@H]1Cn2nnc(-c3cccc(C)c3)c2CO1 ZINC000096069436 218567115 /nfs/dbraw/zinc/56/71/15/218567115.db2.gz LQZBWRJEICEHHH-CYBMUJFWSA-N 0 0 336.417 1.092 1 0 EDAFRN Clc1ccc(N2CCN(CC3=c4cccnc4=NC3)CC2)cc1 ZINC000052426197 441450665 /nfs/dbraw/zinc/45/06/65/441450665.db2.gz LECHZDQGCVGXCH-UHFFFAOYSA-N 0 0 326.831 1.341 2 0 EDAFRN COc1cc[n+]([O-])c(C[S@](=O)c2nc3cc(C)ccc3[nH]2)c1OC ZINC000205418027 486817964 /nfs/dbraw/zinc/81/79/64/486817964.db2.gz KGKNXMAOJRTRSP-DEOSSOPVSA-N 0 0 347.396 1.830 2 0 EDAFRN Cc1ccc(S(=O)(=O)/C=C/S(=O)(=O)CC2=NCCO2)cc1 ZINC000053243516 214172874 /nfs/dbraw/zinc/17/28/74/214172874.db2.gz ZZSCSFRUDSUENL-CMDGGOBGSA-N 0 0 329.399 1.083 1 0 EDAFRN COc1ccccc1/C=c1/sc2nc(-c3ccco3)nn2c1=O ZINC000003649397 210072368 /nfs/dbraw/zinc/07/23/68/210072368.db2.gz ARTRSUNPGSVXOL-UKTHLTGXSA-N 0 0 325.349 1.967 1 0 EDAFRN CCc1c([O-])[n+]2ccsc2n(Cc2ccc3c(c2)OCO3)c1=O ZINC000040640188 213362625 /nfs/dbraw/zinc/36/26/25/213362625.db2.gz VYACJZLGMARVEL-LLVKDONJSA-N 0 0 331.373 1.897 1 0 EDAFRN CSCCNC(=O)C(=O)Cc1ccc(O)c(Br)c1 ZINC000039635986 213240605 /nfs/dbraw/zinc/24/06/05/213240605.db2.gz CBSXKTFIGPNYND-UHFFFAOYSA-N 0 0 332.219 1.746 1 0 EDAFRN CCOC(=O)N1CCN([C@@H]2CCCN(C(=O)CSC)C2)CC1 ZINC000039394351 213236584 /nfs/dbraw/zinc/23/65/84/213236584.db2.gz YHIPTJLXBPHFIZ-CYBMUJFWSA-N 0 0 329.466 1.115 1 0 EDAFRN CC1CCC(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1 ZINC000000224775 209495026 /nfs/dbraw/zinc/49/50/26/209495026.db2.gz CERGAIYXOYAOSI-NUTSUAAWSA-N 0 0 330.428 1.879 1 0 EDAFRN CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C1(OC)CCCCC1 ZINC000026942882 212541717 /nfs/dbraw/zinc/54/17/17/212541717.db2.gz VDGGTSGXJWNPAU-CYBMUJFWSA-N 0 0 325.405 1.849 1 0 EDAFRN O[C@@H]1[C@@H]2C[C@@H]2[C@@H](n2cnc3c2nc(Cl)nc3NC2CCC2)[C@@H]1O ZINC000084605376 217620326 /nfs/dbraw/zinc/62/03/26/217620326.db2.gz KPGIVUGNOFGZRD-FFVUVFKMSA-N 0 0 335.795 1.357 1 0 EDAFRN Cc1c(C(N)=O)sc2nc(NN)n(Cc3ccccc3)c(=O)c12 ZINC000084670386 217630344 /nfs/dbraw/zinc/63/03/44/217630344.db2.gz LMJXJZGNCXKJIC-UHFFFAOYSA-N 0 0 329.385 1.199 1 0 EDAFRN Cn1cc(-c2cnc3nnn(Cc4ccc5c(c4)CCO5)c3n2)cn1 ZINC000095554249 218436039 /nfs/dbraw/zinc/43/60/39/218436039.db2.gz RDULYZJLNXXKAK-UHFFFAOYSA-N 0 0 333.355 1.605 1 0 EDAFRN COC(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1 ZINC000095600721 218444602 /nfs/dbraw/zinc/44/46/02/218444602.db2.gz FOMJFUJGXKVMFK-MELADBBJSA-N 0 0 338.335 1.195 3 0 EDAFRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2S(=O)(=O)N1CCCCc1ccncc1 ZINC000005989932 210573261 /nfs/dbraw/zinc/57/32/61/210573261.db2.gz QSZFXNZPZGERLX-QXSJWSMHSA-N 0 0 332.425 1.767 1 0 EDAFRN NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1 ZINC000169307870 534704350 /nfs/dbraw/zinc/70/43/50/534704350.db2.gz ANEATKAVCKHGKZ-UHFFFAOYSA-N 0 0 341.439 1.522 1 0 EDAFRN O=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 ZINC000028524256 581100897 /nfs/dbraw/zinc/10/08/97/581100897.db2.gz OKOQVTWKOPFLQX-UHFFFAOYSA-N 0 0 331.331 1.943 1 0 EDAFRN Cn1cc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2 ZINC000064503799 214789750 /nfs/dbraw/zinc/78/97/50/214789750.db2.gz SYBNWJLVMPEJGJ-UHFFFAOYSA-N 0 0 334.383 1.687 1 0 EDAFRN COc1nc(C)c(Nc2nc(C)nn([C@@H](C)C3CC3)c2=O)c(OC)n1 ZINC000049050680 213981766 /nfs/dbraw/zinc/98/17/66/213981766.db2.gz UHZZPBUVYQZIIL-VIFPVBQESA-N 0 0 346.391 1.777 1 0 EDAFRN COCC(=O)N1CCC2(CN(C(=O)Nc3ccc(OC)cc3)C2)CC1 ZINC000004238198 210148808 /nfs/dbraw/zinc/14/88/08/210148808.db2.gz IYSWPIXUPZYNHM-UHFFFAOYSA-N 0 0 347.415 1.798 1 0 EDAFRN [NH3+][C@@H](CC(=O)N1CCS[C@@H]1C(=O)[O-])Cc1cc(F)c(F)cc1F ZINC000066066550 215005548 /nfs/dbraw/zinc/00/55/48/215005548.db2.gz YMHAVNUJTQOHLO-AMIZOPFISA-N 0 0 348.346 1.350 1 0 EDAFRN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OCc1ccccc1 ZINC000003585152 210059043 /nfs/dbraw/zinc/05/90/43/210059043.db2.gz BIQVHQKOOOFUEK-MARXPDLDSA-N 0 0 334.372 1.666 1 0 EDAFRN CCSC1=N[C@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000103000385 219247462 /nfs/dbraw/zinc/24/74/62/219247462.db2.gz CVMRTLLBUUCAHI-WOPDTQHZSA-N 0 0 332.381 1.499 1 0 EDAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccsc3-c3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000040466888 213309811 /nfs/dbraw/zinc/30/98/11/213309811.db2.gz NCHVJXYFGGZFBV-GUDRVLHUSA-N 0 0 333.417 1.875 1 0 EDAFRN NC(=O)C[C@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072139381 216026399 /nfs/dbraw/zinc/02/63/99/216026399.db2.gz BBFOMWHLPULQSN-JTQLQIEISA-N 0 0 334.763 1.040 1 0 EDAFRN [NH3+][C@@H]1CCN(c2cc(F)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000026159228 212509270 /nfs/dbraw/zinc/50/92/70/212509270.db2.gz ZRJJMZPCLVORJB-MRVPVSSYSA-N 0 0 349.337 1.850 1 0 EDAFRN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)C1 ZINC000020688569 212161583 /nfs/dbraw/zinc/16/15/83/212161583.db2.gz LTOJBZDJYANNAZ-MGPQQGTHSA-N 0 0 343.493 1.200 1 0 EDAFRN CC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)[C@@H](C(C)=O)C(=O)C[C@@]1(C)O ZINC000019535078 212039587 /nfs/dbraw/zinc/03/95/87/212039587.db2.gz ZWIFWWZXULZSPI-INDMIFKZSA-N 0 0 331.412 1.970 1 0 EDAFRN C[C@@H]1COc2c(N3CC[C@@H]([NH3+])C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000013649610 211598162 /nfs/dbraw/zinc/59/81/62/211598162.db2.gz GOQMLVCAKGZQKN-RKDXNWHRSA-N 0 0 347.346 1.330 1 0 EDAFRN CCC[C@@H](OS(N)(=O)=O)[C@@H](Cc1ccccc1)C(=O)OCC ZINC000012472616 211390356 /nfs/dbraw/zinc/39/03/56/211390356.db2.gz ABZWYPZEINVXSD-ZIAGYGMSSA-N 0 0 329.418 1.797 3 0 EDAFRN COc1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004954298 210339193 /nfs/dbraw/zinc/33/91/93/210339193.db2.gz QJQUZGMFGHOPSH-OGRXGRENSA-N 0 0 341.363 1.798 1 0 EDAFRN O=S(=O)(C1CC1)N1CC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1 ZINC000299842337 257655493 /nfs/dbraw/zinc/65/54/93/257655493.db2.gz MHOCLLAJDHVHNQ-IAQYHMDHSA-N 0 0 342.392 1.325 1 0 EDAFRN O=S(=O)(C1CC1)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1cccnc1 ZINC000299842577 257655880 /nfs/dbraw/zinc/65/58/80/257655880.db2.gz TVJHSQDKHVLBQJ-DLBZAZTESA-N 0 0 336.457 1.986 1 0 EDAFRN CN1C(=O)c2ccc(Br)cc2[C@@]2(CC(=O)NC2=O)C1=O ZINC000026172079 202140013 /nfs/dbraw/zinc/14/00/13/202140013.db2.gz NMDSFSRYUNPVIJ-CYBMUJFWSA-N 0 0 337.129 1.186 1 0 EDAFRN c1ccc(Cn2nnnc2[C@@H](c2ccncc2)N2CCOCC2)cc1 ZINC000026438643 202144392 /nfs/dbraw/zinc/14/43/92/202144392.db2.gz GEJSLLHIDFPQQJ-QGZVFWFLSA-N 0 0 336.399 1.538 3 0 EDAFRN COC(=O)c1ccc2c(c1)[C@@H](Oc1cc[nH]c(=O)c1)[C@H](O)C(C)(C)O2 ZINC000026660775 202146965 /nfs/dbraw/zinc/14/69/65/202146965.db2.gz WBWBDNAITFUYCD-CVEARBPZSA-N 0 0 345.351 1.814 1 0 EDAFRN C[NH2+]C1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000027423843 202154640 /nfs/dbraw/zinc/15/46/40/202154640.db2.gz BMNZASBHHILOAN-UHFFFAOYSA-N 0 0 346.362 1.367 1 0 EDAFRN COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCOC[C@@H]2C1 ZINC000028756438 202176848 /nfs/dbraw/zinc/17/68/48/202176848.db2.gz IRWGUJLUNSNGHC-MNOVXSKESA-N 0 0 339.823 1.524 1 0 EDAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@H]([NH3+])C3)c(OC)c21 ZINC000034094762 202272898 /nfs/dbraw/zinc/27/28/98/202272898.db2.gz TZCNWEUYHMWYJG-VIFPVBQESA-N 0 0 349.362 1.405 1 0 EDAFRN CN1C(=N)N[C@@](c2ccncc2)(c2cccc(-c3cnccn3)c2)C1=O ZINC000034806434 202277455 /nfs/dbraw/zinc/27/74/55/202277455.db2.gz RXUACQZGEBHKBX-IBGZPJMESA-N 0 0 344.378 1.779 1 0 EDAFRN CC(=O)c1ccc(N2C[C@H](Cn3cc(CCO)nn3)OC2=O)cc1 ZINC000040892381 202466257 /nfs/dbraw/zinc/46/62/57/202466257.db2.gz VIYVJGBMELIOJX-HNNXBMFYSA-N 0 0 330.344 1.041 1 0 EDAFRN CC(C)(C)[S@](=O)N1Cc2cc(CO)cc(CCO)c2[C@@H]1CCO ZINC000061943251 202792624 /nfs/dbraw/zinc/79/26/24/202792624.db2.gz UBLYXXDUJHCULU-NPMXOYFQSA-N 0 0 341.473 1.415 3 0 EDAFRN COCCS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C ZINC000061944723 202792894 /nfs/dbraw/zinc/79/28/94/202792894.db2.gz NTXNDOMLBYBINQ-HNNXBMFYSA-N 0 0 343.445 1.662 3 0 EDAFRN Cc1cnc(N)c(CNC(=S)Nc2ccc3c(c2)[nH]c(=O)n3C)n1 ZINC000071282287 203090176 /nfs/dbraw/zinc/09/01/76/203090176.db2.gz XPDBBCLPRMILPN-UHFFFAOYSA-N 0 0 343.416 1.034 1 0 EDAFRN CC1(C)CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O ZINC000072126110 203165718 /nfs/dbraw/zinc/16/57/18/203165718.db2.gz UMMQPKWTMJYNLG-UHFFFAOYSA-N 0 0 329.400 1.120 1 0 EDAFRN O=c1c2ncn(COCCO)c2nc2[nH]c(-c3cccs3)cn21 ZINC000101863125 204023876 /nfs/dbraw/zinc/02/38/76/204023876.db2.gz GXPUIFOARQYCTH-UHFFFAOYSA-N 0 0 331.357 1.067 1 0 EDAFRN Cn1c([O-])c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103020155 204059128 /nfs/dbraw/zinc/05/91/28/204059128.db2.gz FOUOSAVQDWJOGI-AWEZNQCLSA-N 0 0 326.356 1.021 1 0 EDAFRN COc1ccc(Nc2nc(N3CCOCC3)nc3nc[nH]c32)cc1 ZINC000053296157 132187374 /nfs/dbraw/zinc/18/73/74/132187374.db2.gz FXILRUZRXBSGDE-UHFFFAOYSA-N 0 0 326.360 1.942 1 0 EDAFRN COC[C@H]1CCCN(c2nc3nonc3nc2N2CCCCC2)C1 ZINC000011945235 135691398 /nfs/dbraw/zinc/69/13/98/135691398.db2.gz MAVQFPKIASBNIV-LBPRGKRZSA-N 0 0 332.408 1.866 1 0 EDAFRN CCOC(=O)[C@H]1[C@@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000019898621 285945995 /nfs/dbraw/zinc/94/59/95/285945995.db2.gz GDGRQDVRZXBEGA-BREBYQMCSA-N 0 0 332.278 1.471 1 0 EDAFRN [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386887 574417729 /nfs/dbraw/zinc/41/77/29/574417729.db2.gz SDCYPQLGJQGWEY-ZDUSSCGKSA-N 0 0 341.371 1.405 1 0 endogenous,in-vitro EDAFRN O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nc2ccccc2[nH]1 ZINC000013163109 201887252 /nfs/dbraw/zinc/88/72/52/201887252.db2.gz RJTTUJDDUGOVSG-LMHVJCSRSA-N 0 0 336.351 1.309 1 0 EDAFRN CCCCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21 ZINC000013745145 201912813 /nfs/dbraw/zinc/91/28/13/201912813.db2.gz BBAGCYUWNRWIFG-UHFFFAOYSA-N 0 0 348.403 1.487 1 0 EDAFRN CCC[C@@]1(C(=O)OCC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000020150395 202034267 /nfs/dbraw/zinc/03/42/67/202034267.db2.gz NLZNOCHSXSJILW-SFDCBXKLSA-N 0 0 334.372 1.257 1 0 EDAFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)O[C@@H]1O ZINC000026744035 202147489 /nfs/dbraw/zinc/14/74/89/202147489.db2.gz XRRXSTWFJPJINX-XKQJLSEDSA-N 0 0 349.383 1.778 1 0 EDAFRN COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCCCN2C1 ZINC000028758486 202177215 /nfs/dbraw/zinc/17/72/15/202177215.db2.gz CHEPGSNAEUFBIL-LLVKDONJSA-N 0 0 338.839 1.746 1 0 EDAFRN CCOc1ccc2c(c1)n1ncc(C(=O)c3cccn3C)c1n[n+]2[O-] ZINC000029059543 202180242 /nfs/dbraw/zinc/18/02/42/202180242.db2.gz ORAPKESSBHEAKJ-UHFFFAOYSA-N 0 0 337.339 1.484 1 0 EDAFRN C[S@@](=O)c1nc2ccccn2c(=N)c1S(=O)(=O)c1ccccc1 ZINC000034647225 202273436 /nfs/dbraw/zinc/27/34/36/202273436.db2.gz FAKZUQQMPVIABM-QFIPXVFZSA-N 0 0 347.421 1.384 1 0 EDAFRN COc1cc(O)c2c(c1)O[C@@H]1COc3c(O)cccc3[C@@]1(O)C2=O ZINC000013404492 201056415 /nfs/dbraw/zinc/05/64/15/201056415.db2.gz ZXZFBFOIMQWFPM-DYVFJYSZSA-N 0 0 330.292 1.330 1 0 EDAFRN COC(=O)c1cnc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)s1 ZINC000061897606 202792188 /nfs/dbraw/zinc/79/21/88/202792188.db2.gz HCZBCVHJNDVGPH-AWEZNQCLSA-N 0 0 325.390 1.515 3 0 EDAFRN O=C1N[C@@](c2ccc(Cl)cc2)(C2CC2)C(=O)N1CN1CCOCC1 ZINC000072125963 203164920 /nfs/dbraw/zinc/16/49/20/203164920.db2.gz VALHFLGTOWMYLP-QGZVFWFLSA-N 0 0 349.818 1.787 1 0 EDAFRN CC(=O)Nc1nc2ccc(-c3cccc(NS(C)(=O)=O)c3)cn2n1 ZINC000084711834 203536668 /nfs/dbraw/zinc/53/66/68/203536668.db2.gz XIROYTWPIXJVRC-UHFFFAOYSA-N 0 0 345.384 1.726 1 0 EDAFRN CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3CC[NH2+][C@H](C)C3)cc21 ZINC000103286537 204072138 /nfs/dbraw/zinc/07/21/38/204072138.db2.gz JEWXFLDULQMATJ-GFCCVEGCSA-N 0 0 329.400 1.908 1 0 EDAFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1[nH]cnc1Cl ZINC000103174937 204064215 /nfs/dbraw/zinc/06/42/15/204064215.db2.gz QDLSOIJBCSAARG-UHFFFAOYSA-N 0 0 325.752 1.644 1 0 EDAFRN C[C@H]1[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O ZINC000026401692 202142954 /nfs/dbraw/zinc/14/29/54/202142954.db2.gz OKYXNOPGSPOEQP-HZMBPMFUSA-N 0 0 343.355 1.285 1 0 EDAFRN S=C(NCN1CCOCC1)Nc1ccc(Br)cn1 ZINC000029393378 202185802 /nfs/dbraw/zinc/18/58/02/202185802.db2.gz KMXLUWWGAJLBKX-UHFFFAOYSA-N 0 0 331.239 1.420 1 0 EDAFRN C[C@H](O)Cn1cnc2c1nc(I)nc2Cl ZINC000033504526 202262977 /nfs/dbraw/zinc/26/29/77/202262977.db2.gz GIZZOWHQIPWFSN-BYPYZUCNSA-N 0 0 338.536 1.465 1 0 EDAFRN C[C@H](NC(=O)[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1)C(N)=O ZINC000001857280 201522136 /nfs/dbraw/zinc/52/21/36/201522136.db2.gz SKDIJEZBZPZEFI-YUMQZZPRSA-N 0 0 331.294 1.270 1 0 EDAFRN NC(=O)c1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1 ZINC000004851154 201622988 /nfs/dbraw/zinc/62/29/88/201622988.db2.gz ZYMWQSZXJHEXSF-UHFFFAOYSA-N 0 0 339.351 1.089 3 0 EDAFRN Cc1nc(C)n(C[C@H]2CCCCN2CC(=O)Nc2ccncc2)n1 ZINC000069949802 203065444 /nfs/dbraw/zinc/06/54/44/203065444.db2.gz FHMFFGZGYOWMCO-MRXNPFEDSA-N 0 0 328.420 1.783 1 0 EDAFRN CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] ZINC000096911115 203900044 /nfs/dbraw/zinc/90/00/44/203900044.db2.gz LZKCOXGGXWVNRY-UHFFFAOYSA-N 0 0 330.262 1.919 1 0 EDAFRN COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)/C=C\[C@@H](C)COC2=O ZINC000102174553 204033580 /nfs/dbraw/zinc/03/35/80/204033580.db2.gz DDZJOOVUOBYEKR-UVIHATHUSA-N 0 0 334.368 1.889 1 0 EDAFRN CC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000004730966 440925879 /nfs/dbraw/zinc/92/58/79/440925879.db2.gz MDZLOXIZTBGBQW-RMHZUWNSSA-N 0 0 338.363 1.635 1 0 EDAFRN CO[C@@H]1N=C(CCCCCCCCC(=O)CCCCO)[C@H](O)[C@H]1O ZINC000095909873 290962779 /nfs/dbraw/zinc/96/27/79/290962779.db2.gz JMFIGACKFZTNPF-KSZLIROESA-N 0 0 343.464 1.988 1 0 biogenic,in-vitro EDAFRN [NH3+][C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3/C=C/F)C1 ZINC000028477502 202171308 /nfs/dbraw/zinc/17/13/08/202171308.db2.gz ZFJVJVDQRNKOLC-LXOKAJLYSA-N 0 0 335.310 1.774 1 0 EDAFRN NC(=[NH2+])Nc1cccc(C(=O)Nc2ccc(OCC(=O)[O-])cc2)c1 ZINC000029308611 202183987 /nfs/dbraw/zinc/18/39/87/202183987.db2.gz HZTVMDLDHPSZTA-UHFFFAOYSA-N 0 0 328.328 1.708 1 0 EDAFRN Cc1c(F)c(N2CC[C@@H]([NH3+])C2)cc2c(C3CC3)cc(C(=O)[O-])c(=O)n12 ZINC000003637714 201579495 /nfs/dbraw/zinc/57/94/95/201579495.db2.gz GMIIAXIDKQUJDV-LLVKDONJSA-N 0 0 345.374 1.860 1 0 EDAFRN COc1ccccc1NC(=O)CN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000004916620 201626752 /nfs/dbraw/zinc/62/67/52/201626752.db2.gz ZHHCBPCHTJBFMH-OJXGSEEGSA-N 0 0 328.368 1.665 1 0 EDAFRN COc1ccc(C(=O)NN2C(=O)N[C@@]3(CC3(C)C)C2=O)cc1OC ZINC000066260245 202882931 /nfs/dbraw/zinc/88/29/31/202882931.db2.gz DSKAVWIXKUPZNL-INIZCTEOSA-N 0 0 333.344 1.069 1 0 EDAFRN NC(=S)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000073163289 203258413 /nfs/dbraw/zinc/25/84/13/203258413.db2.gz VSBSPRRKYPIGTQ-UHFFFAOYSA-N 0 0 340.836 1.103 1 0 EDAFRN CC(=O)OC[C@@H](C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 ZINC000073198267 203259887 /nfs/dbraw/zinc/25/98/87/203259887.db2.gz NHENFJHIBRLHCR-SSDOTTSWSA-N 0 0 331.781 1.351 1 0 EDAFRN COc1ccc(-c2nc(N)nc(N3CCN(C)CC3)n2)cc1Cl ZINC000169349144 206553745 /nfs/dbraw/zinc/55/37/45/206553745.db2.gz VJKFHPVXEQXZBM-UHFFFAOYSA-N 0 0 334.811 1.535 1 0 EDAFRN Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000003905698 210089974 /nfs/dbraw/zinc/08/99/74/210089974.db2.gz HSUFSGFLMQWPQR-XRGAULLZSA-N 0 0 339.395 1.924 1 0 EDAFRN COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)c(OC)c1 ZINC000003814908 210076674 /nfs/dbraw/zinc/07/66/74/210076674.db2.gz COJSGYVKBDTFAU-UHFFFAOYSA-N 0 0 326.360 1.819 1 0 EDAFRN CS(=O)(=O)c1ccc(-c2cc(CO)nn2C2=CCOC=C2)cc1 ZINC000026284157 202141148 /nfs/dbraw/zinc/14/11/48/202141148.db2.gz UGGXNUWVRVGOMD-UHFFFAOYSA-N 0 0 332.381 1.831 1 0 EDAFRN COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1S(C)(=O)=O ZINC000027079078 202151182 /nfs/dbraw/zinc/15/11/82/202151182.db2.gz OHOYETVURGRXIL-CABZTGNLSA-N 0 0 331.777 1.352 1 0 EDAFRN O=C(Cc1ccccc1)NCc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12 ZINC000027555236 202156218 /nfs/dbraw/zinc/15/62/18/202156218.db2.gz CUCVKOBWWMVMKY-UHFFFAOYSA-N 0 0 343.770 1.729 1 0 EDAFRN CCOC(=O)c1cnn(C[C@@H](C)O)c1NC(=O)NCc1ccccc1 ZINC000040891552 202466557 /nfs/dbraw/zinc/46/65/57/202466557.db2.gz YNFDLYDIZXVDFB-GFCCVEGCSA-N 0 0 346.387 1.762 1 0 EDAFRN CC(=O)NCC1CCN(c2ncnc3cc(C(N)=O)sc32)CC1 ZINC000095587830 203764282 /nfs/dbraw/zinc/76/42/82/203764282.db2.gz FQNWLUWHDYGQEJ-UHFFFAOYSA-N 0 0 333.417 1.143 1 0 EDAFRN COC(=O)CCCC[C@H]1SC[C@H](NC(=O)OC)[C@@H]1NC(=O)OC ZINC000013116839 207348615 /nfs/dbraw/zinc/34/86/15/207348615.db2.gz PIBDLFSMWIKWTO-UMNHJUIQSA-N 0 0 348.421 1.284 1 0 EDAFRN CCc1nnc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)s1 ZINC000013147482 207359513 /nfs/dbraw/zinc/35/95/13/207359513.db2.gz KFZJQFDEIOYMBO-FBHFSLSBSA-N 0 0 346.412 1.235 1 0 EDAFRN COc1ccc2cc3c(N)nn(C(=O)CN4CCOCC4)c3nc2c1 ZINC000020286408 202036799 /nfs/dbraw/zinc/03/67/99/202036799.db2.gz FJKHTHNHIOXMKJ-UHFFFAOYSA-N 0 0 341.371 1.148 1 0 EDAFRN CCCOc1ccc2c(c1)[C@@H](N(C)S(C)(=O)=O)[C@@H](O)C(C)(C)O2 ZINC000027213615 202152260 /nfs/dbraw/zinc/15/22/60/202152260.db2.gz WYJVNBJXXVCVIH-HUUCEWRRSA-N 0 0 343.445 1.940 1 0 EDAFRN COc1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)n1 ZINC000028017951 202164368 /nfs/dbraw/zinc/16/43/68/202164368.db2.gz QTFDMDIOPXSABU-LBPRGKRZSA-N 0 0 348.334 1.481 1 0 EDAFRN C[S@@](=O)c1ccc(C[C@]2(O)c3ccccc3C3=NCCN32)cc1 ZINC000028954075 202179566 /nfs/dbraw/zinc/17/95/66/202179566.db2.gz GJUFSFYCNCEYEP-MBSDFSHPSA-N 0 0 326.421 1.888 1 0 EDAFRN CNC(=O)n1nc(-c2ccc(N)cc2)c2cc3c(cc2c1=O)OCO3 ZINC000029551853 202189203 /nfs/dbraw/zinc/18/92/03/202189203.db2.gz SVGDZXBIWGMHGV-UHFFFAOYSA-N 0 0 338.323 1.562 1 0 EDAFRN CCOC(=O)[C@@H](C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O ZINC000004139896 201591451 /nfs/dbraw/zinc/59/14/51/201591451.db2.gz OJHSWYYMTHHANY-SECBINFHSA-N 0 0 331.307 1.240 3 0 EDAFRN CN(C)c1nc2c(cc(Cl)cc2Cl)n1COC(CO)CO ZINC000005849694 201665670 /nfs/dbraw/zinc/66/56/70/201665670.db2.gz WMUBRUMUHNYLQY-UHFFFAOYSA-N 0 0 334.203 1.736 1 0 EDAFRN CC1CN(C(=O)c2nnc3c(ccc(F)c3-c3ncccn3)c2N)C1 ZINC000066262164 202882558 /nfs/dbraw/zinc/88/25/58/202882558.db2.gz QWDVRAKXKYZDBX-UHFFFAOYSA-N 0 0 338.346 1.900 1 0 EDAFRN Cc1nc(C)n([C@H]2CCCN(C(=O)c3cn4cccnc4n3)C2)n1 ZINC000075602730 203319850 /nfs/dbraw/zinc/31/98/50/203319850.db2.gz DRPJSTHFIUUSAM-ZDUSSCGKSA-N 0 0 325.376 1.415 1 0 EDAFRN O=C(c1ccnnc1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21 ZINC000096187100 203854499 /nfs/dbraw/zinc/85/44/99/203854499.db2.gz BYRJFQNPMYWLFC-PMPSAXMXSA-N 0 0 326.356 1.323 1 0 EDAFRN O=C1NC(=S)NC1=Cc1csc(-c2ccc3c(c2)COC3=O)n1 ZINC000101464001 204008323 /nfs/dbraw/zinc/00/83/23/204008323.db2.gz NJDBYMLSUTYGNF-NYYWCZLTSA-N 0 0 343.389 1.826 1 0 EDAFRN Nc1nc(C(=O)CCNC(=O)c2cc(Br)c[nH]2)c[nH]1 ZINC000103298129 204072804 /nfs/dbraw/zinc/07/28/04/204072804.db2.gz HVWONGNVNDOXDY-UHFFFAOYSA-N 0 0 326.154 1.085 1 0 EDAFRN O=c1nc(N2CCOCC2)oc2cc(OCc3ccncc3)ccc12 ZINC000064447889 132806507 /nfs/dbraw/zinc/80/65/07/132806507.db2.gz PIDKCJXNOJNYNJ-UHFFFAOYSA-N 0 0 339.351 1.999 1 0 EDAFRN CN(C)c1cccc(-c2ncnc(N3CCC(C(N)=O)CC3)n2)c1 ZINC000066166033 132811076 /nfs/dbraw/zinc/81/10/76/132811076.db2.gz PIWSNXUGFPPTEE-UHFFFAOYSA-N 0 0 326.404 1.306 1 0 EDAFRN C[C@@H]1CCCN(C(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)C1 ZINC000021871406 202073441 /nfs/dbraw/zinc/07/34/41/202073441.db2.gz CHDFVDCNEBMLIY-CYBMUJFWSA-N 0 0 343.431 1.578 1 0 EDAFRN C[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027421947 202154731 /nfs/dbraw/zinc/15/47/31/202154731.db2.gz QSNYNWOQOIJCFV-UHFFFAOYSA-N 0 0 349.337 1.721 1 0 EDAFRN NS(=O)(=O)c1cc2c(cn[nH]c2=O)cc1Sc1ccccc1 ZINC000028088592 202165432 /nfs/dbraw/zinc/16/54/32/202165432.db2.gz RFJHETLTTIBZSS-UHFFFAOYSA-N 0 0 333.394 1.722 1 0 EDAFRN [NH3+][C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3/C=C\F)C1 ZINC000028477575 202171281 /nfs/dbraw/zinc/17/12/81/202171281.db2.gz ZFJVJVDQRNKOLC-MDHMXLOGSA-N 0 0 335.310 1.774 1 0 EDAFRN C[C@H](C(N)=O)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000028824881 202177889 /nfs/dbraw/zinc/17/78/89/202177889.db2.gz IUIRBKIMXSJHIR-BDJLRTHQSA-N 0 0 337.379 1.609 1 0 EDAFRN C[C@H]1O[C@H](n2cc(Br)c3c2ncnc3Cl)[C@H](O)[C@@H]1O ZINC000049785195 202628331 /nfs/dbraw/zinc/62/83/31/202628331.db2.gz DFNJWJLLEXCFOV-QIDLLAIKSA-N 0 0 348.584 1.486 1 0 EDAFRN O=S(=O)(c1ccccc1)N1CCC2(CN(c3ncccn3)C2)CC1 ZINC000003956394 201585569 /nfs/dbraw/zinc/58/55/69/201585569.db2.gz UJSBTIIOJOYKIZ-UHFFFAOYSA-N 0 0 344.440 1.768 1 0 EDAFRN CCOC(=O)[C@@]12C(=CCOC1=O)CO[C@H]2c1ccc(N(C)C)cc1 ZINC000071341379 203093124 /nfs/dbraw/zinc/09/31/24/203093124.db2.gz IGIUNEWJHAMHGJ-YJBOKZPZSA-N 0 0 331.368 1.857 1 0 EDAFRN COc1ccc(NC(=O)OC[C@@H]2CSCCS(=O)(=O)N2)cc1 ZINC000072136834 203168649 /nfs/dbraw/zinc/16/86/49/203168649.db2.gz SRVODNQTGJNLKS-LLVKDONJSA-N 0 0 346.430 1.279 3 0 EDAFRN CC(=O)[C@H]1[C@H](c2ccc(F)c(F)c2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000012377557 207128442 /nfs/dbraw/zinc/12/84/42/207128442.db2.gz AOKAHANRACBORW-NHCYSSNCSA-N 0 0 338.232 1.775 1 0 EDAFRN CC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004581386 210226258 /nfs/dbraw/zinc/22/62/58/210226258.db2.gz SBRWXRGDSRABIH-HMEQZMJYSA-N 0 0 339.347 1.744 1 0 EDAFRN COC(=O)[C@H]1[C@H](c2ccccc2)NC(=O)N[C@@]1(O)C(F)(F)Cl ZINC000013146777 201886219 /nfs/dbraw/zinc/88/62/19/201886219.db2.gz ITWKMUABELCSFB-PTRXPTGYSA-N 0 0 334.706 1.350 1 0 EDAFRN COC(=O)CCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2 ZINC000013557589 201899848 /nfs/dbraw/zinc/89/98/48/201899848.db2.gz NARFTINXSTWTEK-NSHDSACASA-N 0 0 332.356 1.958 1 0 EDAFRN C[C@H]1O[C@@H](n2cc(Br)c3c2ncnc3Cl)[C@H](O)[C@@H]1O ZINC000013809448 201916839 /nfs/dbraw/zinc/91/68/39/201916839.db2.gz DFNJWJLLEXCFOV-TZQXKBMNSA-N 0 0 348.584 1.486 1 0 EDAFRN C[C@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000015890267 201966953 /nfs/dbraw/zinc/96/69/53/201966953.db2.gz BVTGEMDEGYHAAO-TTZWVMEKSA-N 0 0 330.428 1.879 1 0 EDAFRN CCC(C)(C)C(=O)C(=O)N1[C@@H]2CCC[C@H]1C(=O)OCCCOC2=O ZINC000027302976 202154254 /nfs/dbraw/zinc/15/42/54/202154254.db2.gz OAQFHXLWXQUXBQ-TXEJJXNPSA-N 0 0 339.388 1.232 1 0 EDAFRN O=C1N[C@H]2[C@@H](N=CN2Cc2ccccc2)C(=O)N(Cc2ccccc2)N1 ZINC000027421246 202154952 /nfs/dbraw/zinc/15/49/52/202154952.db2.gz ABFAWEVXUIIEHP-IAGOWNOFSA-N 0 0 349.394 1.482 1 0 EDAFRN C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn3c2c1SCC3 ZINC000027413136 202155524 /nfs/dbraw/zinc/15/55/24/202155524.db2.gz FMQRPQKLHMSZDU-WRWORJQWSA-N 0 0 349.387 1.480 1 0 EDAFRN O=S(=O)(NCc1ccccc1)c1ccc2c(c1)S(=O)(=O)C=C2 ZINC000028524810 202171807 /nfs/dbraw/zinc/17/18/07/202171807.db2.gz QCDOHNLYEMKNFZ-UHFFFAOYSA-N 0 0 335.406 1.923 1 0 EDAFRN COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)cn(C)c2c1 ZINC000029062170 202180353 /nfs/dbraw/zinc/18/03/53/202180353.db2.gz HUVJENPMKUVFTE-GJZGRUSLSA-N 0 0 327.384 1.219 1 0 EDAFRN COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccc2c(c1)no[n+]2[O-] ZINC000029219232 202182748 /nfs/dbraw/zinc/18/27/48/202182748.db2.gz ULOCSHINBPSMFX-MLJWKTOOSA-N 0 0 346.299 1.944 1 0 EDAFRN CCCC[C@H]1c2cc(OC)c(OC)cc2CCN1S(N)(=O)=O ZINC000049070748 202615933 /nfs/dbraw/zinc/61/59/33/202615933.db2.gz OSHMAGWLYCFUNX-ZDUSSCGKSA-N 0 0 328.434 1.997 1 0 EDAFRN N=C1c2c(C(N)=O)nc(-c3ccccc3O)n2CN1c1ccc(O)cc1 ZINC000049113337 202617035 /nfs/dbraw/zinc/61/70/35/202617035.db2.gz ZCSCJDHELUFNBQ-UHFFFAOYSA-N 0 0 349.350 1.863 1 0 EDAFRN O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2COC[C@@H]1c1c[nH]nc1C2 ZINC000058482461 202770165 /nfs/dbraw/zinc/77/01/65/202770165.db2.gz RGUPYBOUXQTOCS-QMTHXVAHSA-N 0 0 339.804 1.750 1 0 EDAFRN NC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)NCC2CC2)O3)c1 ZINC000061902298 202792395 /nfs/dbraw/zinc/79/23/95/202792395.db2.gz ORXVNGKEHXGEMA-INIZCTEOSA-N 0 0 337.379 1.677 3 0 EDAFRN COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1 ZINC000003814858 201580602 /nfs/dbraw/zinc/58/06/02/201580602.db2.gz PIKOPKOXFNIUMO-UHFFFAOYSA-N 0 0 326.360 1.819 1 0 EDAFRN CC(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1 ZINC000072109034 203162297 /nfs/dbraw/zinc/16/22/97/203162297.db2.gz VIUGBRHEHAGOFV-HOTGVXAUSA-N 0 0 330.388 1.097 1 0 in-vitro EDAFRN NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(Cl)cc2)cc1 ZINC000073311329 203263456 /nfs/dbraw/zinc/26/34/56/203263456.db2.gz STTDSULBWXDCHO-UHFFFAOYSA-N 0 0 335.776 1.630 1 0 EDAFRN C[C@H](O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 ZINC000095582881 203763867 /nfs/dbraw/zinc/76/38/67/203763867.db2.gz ZUFQIKZXWBKSQX-QXKQMHMISA-N 0 0 342.351 1.880 1 0 EDAFRN CCCn1cc(C(=O)[O-])c(=O)c2ccc(N3CC[NH2+][C@@H](C)C3)cc21 ZINC000103286539 204072033 /nfs/dbraw/zinc/07/20/33/204072033.db2.gz JEWXFLDULQMATJ-LBPRGKRZSA-N 0 0 329.400 1.908 1 0 EDAFRN COc1cc[n+]([O-])c(C[S@@](=O)c2nc3cc(C)ccc3[nH]2)c1OC ZINC000205418044 486818027 /nfs/dbraw/zinc/81/80/27/486818027.db2.gz KGKNXMAOJRTRSP-XMMPIXPASA-N 0 0 347.396 1.830 2 0 EDAFRN O=C1NC(=S)NC1=Cc1ccc(-c2ccc3c(c2)COC3=O)cn1 ZINC000101463992 219127822 /nfs/dbraw/zinc/12/78/22/219127822.db2.gz MWYPNSDHJVPHFQ-MKMNVTDBSA-N 0 0 337.360 1.764 1 0 EDAFRN CC(=O)NC[C@H]1CC(c2ccc(C3=CCN(C(C)=O)CC3)cc2)=NO1 ZINC000003985826 210096665 /nfs/dbraw/zinc/09/66/65/210096665.db2.gz GTQULBMUHWIQCZ-GOSISDBHSA-N 0 0 341.411 1.951 1 0 EDAFRN O=C1NC(=O)[C@H]2[C@H]1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 ZINC000102958741 219243172 /nfs/dbraw/zinc/24/31/72/219243172.db2.gz ASZIFAJFLZLKOH-HZPDHXFCSA-N 0 0 335.363 1.518 1 0 EDAFRN CCCCCC[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCC)[C@H](O)[C@@H]1O ZINC000040866862 213394813 /nfs/dbraw/zinc/39/48/13/213394813.db2.gz NMPWBXRUHJXSDQ-VPYNLIENSA-N 0 0 344.448 1.564 1 0 EDAFRN Cn1c(OCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000072177740 216066177 /nfs/dbraw/zinc/06/61/77/216066177.db2.gz JCVDCQUBUORXOS-UHFFFAOYSA-N 0 0 334.763 1.203 1 0 EDAFRN Cc1nc([C@H]2CCCN(C(=O)c3cnn4ccc(C)nc34)C2)no1 ZINC000072232587 216073241 /nfs/dbraw/zinc/07/32/41/216073241.db2.gz YLJOSZQIXKSEAH-LBPRGKRZSA-N 0 0 326.360 1.749 1 0 EDAFRN COc1ncc(CN2CCC[C@@H]2c2n[nH]cc2C(=O)N(C)C)cn1 ZINC000072366807 216171187 /nfs/dbraw/zinc/17/11/87/216171187.db2.gz XIBCOJGRUCDQJD-CYBMUJFWSA-N 0 0 330.392 1.247 1 0 EDAFRN CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cnccc3nc2-1 ZINC000026402076 212519083 /nfs/dbraw/zinc/51/90/83/212519083.db2.gz ZZJZGIJGJAPAIE-LJQANCHMSA-N 0 0 349.346 1.475 1 0 EDAFRN COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1OC ZINC000000007519 581096133 /nfs/dbraw/zinc/09/61/33/581096133.db2.gz NEYWXHQYBGGVGI-UHFFFAOYSA-N 0 0 326.360 1.974 1 0 EDAFRN CN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O ZINC000169311094 530040294 /nfs/dbraw/zinc/04/02/94/530040294.db2.gz JZPVHSMJZGYEJL-UHFFFAOYSA-N 0 0 342.376 1.243 1 0 EDAFRN COc1ccc2nc3c(O)n(CCN4CCOCC4)cnc-3c2c1 ZINC000101754238 219160686 /nfs/dbraw/zinc/16/06/86/219160686.db2.gz JQEYIGBJBJNTJR-UHFFFAOYSA-N 0 0 328.372 1.583 1 0 EDAFRN [NH3+][C@@H](CC(=O)N1CCS[C@H]1C(=O)[O-])Cc1cc(F)c(F)cc1F ZINC000066066551 215005526 /nfs/dbraw/zinc/00/55/26/215005526.db2.gz YMHAVNUJTQOHLO-OQPBUACISA-N 0 0 348.346 1.350 1 0 EDAFRN O=C1NCc2cc(-c3ccc(C=C4NC(=S)NC4=O)cc3)ccc21 ZINC000103234943 219273560 /nfs/dbraw/zinc/27/35/60/219273560.db2.gz DMOKLNGUZZPCAJ-VIZOYTHASA-N 0 0 335.388 1.942 1 0 EDAFRN CCOC(=O)N1CCN([C@H]2CCCN(C(=O)CSC)C2)CC1 ZINC000039394353 213236815 /nfs/dbraw/zinc/23/68/15/213236815.db2.gz YHIPTJLXBPHFIZ-ZDUSSCGKSA-N 0 0 329.466 1.115 1 0 EDAFRN Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)oc3c2)n1 ZINC000071295545 215755987 /nfs/dbraw/zinc/75/59/87/215755987.db2.gz GTXVJHIQOSTBTI-UHFFFAOYSA-N 0 0 330.373 1.288 1 0 EDAFRN COc1ccc(/C=c2/c(OC)n/c(=C\c3ccccc3)c(=O)n2C)cc1 ZINC000072139635 216026410 /nfs/dbraw/zinc/02/64/10/216026410.db2.gz NCBOROGHSUXZPE-SXQSXHJWSA-N 0 0 348.402 1.455 1 0 EDAFRN CCC[C@@H](c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1 ZINC000000413444 209576996 /nfs/dbraw/zinc/57/69/96/209576996.db2.gz FGNRXJPEIYZYNK-AWEZNQCLSA-N 0 0 332.408 1.353 3 0 EDAFRN O=C([C@H]1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2 ZINC000000220107 209493467 /nfs/dbraw/zinc/49/34/67/209493467.db2.gz DZDUIKWIYRLCJH-OAHLLOKOSA-N 0 0 336.432 1.676 3 0 EDAFRN Cc1ncnn1Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c21 ZINC000013862999 211654726 /nfs/dbraw/zinc/65/47/26/211654726.db2.gz JZYABZUHNDTCLL-UHFFFAOYSA-N 0 0 326.143 1.471 1 0 EDAFRN CCOC(=O)CN1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]1C ZINC000013816564 211644781 /nfs/dbraw/zinc/64/47/81/211644781.db2.gz GUKLSFVEXJLVOW-UGFHNGPFSA-N 0 0 334.372 1.494 3 0 EDAFRN COC(=O)c1cc(-c2ccc(C)cc2)c2c(=O)[nH]c(=O)n(C)c2n1 ZINC000006809489 277418466 /nfs/dbraw/zinc/41/84/66/277418466.db2.gz MVZBRDRMPHXAHF-UHFFFAOYSA-N 0 0 325.324 1.384 1 0 EDAFRN N=C(N)NS(=O)(=O)c1ccc(Nc2ncnc3ccccc32)cc1 ZINC000103282045 219281985 /nfs/dbraw/zinc/28/19/85/219281985.db2.gz ICMXVMOEJQUBIH-UHFFFAOYSA-N 0 0 342.384 1.545 1 0 EDAFRN CSc1nnc(-c2cccc(NC(=S)Nn3cnnc3)c2)o1 ZINC000001951577 209807611 /nfs/dbraw/zinc/80/76/11/209807611.db2.gz NNRAETWDVUKNFF-UHFFFAOYSA-N 0 0 333.402 1.991 1 0 EDAFRN COc1cc2ccnc3c2c(c1OC)CO[C@]3(C[C@@H](O)CO)OC ZINC000028524581 212623003 /nfs/dbraw/zinc/62/30/03/212623003.db2.gz IFNPRGSNEVVLRX-DIFFPNOSSA-N 0 0 335.356 1.325 1 0 EDAFRN COC(=O)c1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(C)(C)O2 ZINC000027558678 212564629 /nfs/dbraw/zinc/56/46/29/212564629.db2.gz AHEJGIHZARKLDM-CVEARBPZSA-N 0 0 329.352 1.756 1 0 EDAFRN Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCCO2)cc1 ZINC000012459521 211388287 /nfs/dbraw/zinc/38/82/87/211388287.db2.gz BQWUWNNGMQSMLQ-INIZCTEOSA-N 0 0 331.416 1.240 1 0 EDAFRN CC(=O)[C@H]1[C@@H](c2ccc(F)c(F)c2)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000012377555 211360114 /nfs/dbraw/zinc/36/01/14/211360114.db2.gz AOKAHANRACBORW-UMNHJUIQSA-N 0 0 338.232 1.775 1 0 EDAFRN COC(=O)CCn1cnc2onc(-c3cc(F)cc(F)c3)c2c1=O ZINC000008603738 210971890 /nfs/dbraw/zinc/97/18/90/210971890.db2.gz ZCVYZDDFKLJHFB-UHFFFAOYSA-N 0 0 335.266 1.893 1 0 EDAFRN COC1=C[C@@]23CCC(=O)N2CCc2cc4c(cc2[C@H]3[C@H]1O)OCO4 ZINC000085490178 560075436 /nfs/dbraw/zinc/07/54/36/560075436.db2.gz WLFMEQAKLOQAMK-OKZBNKHCSA-N 0 0 329.352 1.321 1 0 biogenic,in-vitro EDAFRN COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3c(c2)CCO3)C1 ZINC000061903082 214683828 /nfs/dbraw/zinc/68/38/28/214683828.db2.gz FCJDSDXWZVNKDL-IBGZPJMESA-N 0 0 346.427 1.626 3 0 EDAFRN O=C(N1CCOCC1)N1CCN(c2cnc3ccccc3c2)CC1 ZINC000103230815 219272330 /nfs/dbraw/zinc/27/23/30/219272330.db2.gz QKSWJXIYGJXJSC-UHFFFAOYSA-N 0 0 326.400 1.809 1 0 EDAFRN O=C([O-])[C@@H]1C[C@H]2C[C@@H](c3ccccc3Cc3nn[nH]n3)CC[C@H]2C[NH2+]1 ZINC000040466939 213310163 /nfs/dbraw/zinc/31/01/63/213310163.db2.gz LASCQWNVDYCXJE-AYDFFVQHSA-N 0 0 341.415 1.737 1 0 EDAFRN CC1(C)CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O ZINC000072124857 216016985 /nfs/dbraw/zinc/01/69/85/216016985.db2.gz QCAJXKHUNUTIHB-UHFFFAOYSA-N 0 0 347.390 1.259 1 0 EDAFRN COCCn1cc(-c2c(C)nc3c(N4CCOCC4)nccn32)cn1 ZINC000147835530 223723642 /nfs/dbraw/zinc/72/36/42/223723642.db2.gz AYDUTYVLGUMPSM-UHFFFAOYSA-N 0 0 342.403 1.384 1 0 EDAFRN NC(=[NH2+])c1ccc2c(c1)C[C@H](C(=O)NCCCCCCC(=O)[O-])O2 ZINC000013764976 211634758 /nfs/dbraw/zinc/63/47/58/211634758.db2.gz FXUOCFHTMLXCOE-CQSZACIVSA-N 0 0 333.388 1.425 1 0 EDAFRN COCCCNC(=O)C1CCN(c2cnc(N3CCCC3)nc2)CC1 ZINC000065166333 132807493 /nfs/dbraw/zinc/80/74/93/132807493.db2.gz ZPIHJTCQFZBKFJ-UHFFFAOYSA-N 0 0 347.463 1.446 1 0 EDAFRN CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1c1ccc2ccccc2c1 ZINC000061958927 214688972 /nfs/dbraw/zinc/68/89/72/214688972.db2.gz ZRTXDMXYZSKOPY-OAHLLOKOSA-N 0 0 332.381 1.766 3 0 EDAFRN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3C)C1 ZINC000103229724 219272606 /nfs/dbraw/zinc/27/26/06/219272606.db2.gz IDNPHGVHLGZACH-PHIMTYICSA-N 0 0 336.413 1.512 1 0 EDAFRN CNC(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264646 219279019 /nfs/dbraw/zinc/27/90/19/219279019.db2.gz PBZCTRLTPLJMHU-CYBMUJFWSA-N 0 0 344.412 1.682 1 0 EDAFRN CCn1c2c(c(=O)on2CCO)c(=O)c2cc(F)c(Cl)cc21 ZINC000040977254 213405393 /nfs/dbraw/zinc/40/53/93/213405393.db2.gz LGMKUVDUTQHORU-UHFFFAOYSA-N 0 0 326.711 1.714 1 0 EDAFRN CC[C@@H](Cc1ccccc1)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000040863125 213395221 /nfs/dbraw/zinc/39/52/21/213395221.db2.gz ADFWSULWFBYUNS-WNRNVDISSA-N 0 0 346.427 1.640 1 0 EDAFRN COc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1 ZINC000072107871 216009769 /nfs/dbraw/zinc/00/97/69/216009769.db2.gz IMFINUQNBLXFNJ-UHFFFAOYSA-N 0 0 348.380 1.993 1 0 EDAFRN Cc1c(-c2ccccc2)[nH]c2nc3c(ncn3COCCO)c(=O)n12 ZINC000027426206 212557628 /nfs/dbraw/zinc/55/76/28/212557628.db2.gz UMTQZDGIADNQBV-UHFFFAOYSA-N 0 0 339.355 1.726 1 0 EDAFRN O=S(=O)(c1ccccc1)n1nnnc1-c1ccc2c(c1)OCO2 ZINC000073219557 216365955 /nfs/dbraw/zinc/36/59/55/216365955.db2.gz LNKMSEKNGVMXGI-UHFFFAOYSA-N 0 0 330.325 1.306 1 0 EDAFRN CNc1nn2c(nc(C)cc2N(C)C)c1S(=O)(=O)c1ccccc1 ZINC000073196404 216362615 /nfs/dbraw/zinc/36/26/15/216362615.db2.gz VTYIBGLMBMJTCK-UHFFFAOYSA-N 0 0 345.428 1.978 1 0 EDAFRN CC(C)CNS(=O)(=O)c1ccc(NC(=O)C(C)(C)O)c(Cl)c1 ZINC000013808785 211642815 /nfs/dbraw/zinc/64/28/15/211642815.db2.gz WFJUFNKDUQHULP-UHFFFAOYSA-N 0 0 348.852 1.984 1 0 EDAFRN CCCn1c2nnn([C@@H]3CCCC[C@H]3O)c2c(=O)n(CCC)c1=O ZINC000012405690 211370768 /nfs/dbraw/zinc/37/07/68/211370768.db2.gz BGADFHJEBWKORI-VXGBXAGGSA-N 0 0 335.408 1.051 1 0 EDAFRN Cn1cc([C@H]2COC3(C2)CCN(C(=O)Cn2cccn2)CC3)cn1 ZINC000096073066 218571377 /nfs/dbraw/zinc/57/13/77/218571377.db2.gz CQUQLECGRBEURJ-CQSZACIVSA-N 0 0 329.404 1.182 1 0 EDAFRN C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-n2cn[nH]c2=O)cc1 ZINC000013642996 581094936 /nfs/dbraw/zinc/09/49/36/581094936.db2.gz DUXWDMGSXRPDFV-JTQLQIEISA-N 0 0 338.371 1.903 1 0 EDAFRN O=C1NC(=S)NC1=Cc1csnc1-c1ccc2c(c1)COC2=O ZINC000101464007 219128324 /nfs/dbraw/zinc/12/83/24/219128324.db2.gz RERYUTRIFXKOJT-WCIBSUBMSA-N 0 0 343.389 1.826 1 0 EDAFRN Cc1[nH][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)N=NC1=S ZINC000102963799 219243891 /nfs/dbraw/zinc/24/38/91/219243891.db2.gz YVGSPAVLFMRTFE-QMTHXVAHSA-N 0 0 325.397 1.931 1 0 EDAFRN [NH3+][C@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)C1 ZINC000103282380 219282170 /nfs/dbraw/zinc/28/21/70/219282170.db2.gz OYWIWUJZRKTRLO-NSHDSACASA-N 0 0 327.384 1.962 1 0 EDAFRN COCCCNC(=O)c1cn(C)c(=O)c2c1c1ccccc1n2C ZINC000002465436 209852884 /nfs/dbraw/zinc/85/28/84/209852884.db2.gz NXCOSQGJEGSTLS-UHFFFAOYSA-N 0 0 327.384 1.797 3 0 EDAFRN COC(=O)CCNC(=O)c1cc2c3ccccc3[nH]c2c(C(C)=O)n1 ZINC000070451030 290961011 /nfs/dbraw/zinc/96/10/11/290961011.db2.gz BTUIUIPSLNFHNL-UHFFFAOYSA-N 0 0 338.343 1.949 1 0 biogenic,in-vitro EDAFRN Cc1ccc(Cc2n[nH]c(=O)n2N2C(=O)c3ccccc3C2=O)cc1 ZINC000001650729 209774704 /nfs/dbraw/zinc/77/47/04/209774704.db2.gz LFIOOYWWRHBVOV-UHFFFAOYSA-N 0 0 334.335 1.403 1 0 EDAFRN Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\[C@@H]1CCC[C@H](O)C1 ZINC000028387428 212617666 /nfs/dbraw/zinc/61/76/66/212617666.db2.gz QHNOASMPSYWQOJ-BFESSNOMSA-N 0 0 332.429 1.452 1 0 EDAFRN CC[C@H]1C(=O)NCCN1C(=O)c1cc(COc2ccc(C)nc2)on1 ZINC000012318838 211344680 /nfs/dbraw/zinc/34/46/80/211344680.db2.gz FZLMCVDVVKOLDE-HNNXBMFYSA-N 0 0 344.371 1.308 1 0 EDAFRN Cc1cc(C)n(-c2nc(Nc3ncccn3)cc(-n3cccn3)n2)n1 ZINC000095922012 218450520 /nfs/dbraw/zinc/45/05/20/218450520.db2.gz CKDAJCBYXUGAGT-UHFFFAOYSA-N 0 0 333.359 1.998 1 0 EDAFRN C[C@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O ZINC000036382376 132392399 /nfs/dbraw/zinc/39/23/99/132392399.db2.gz PMJKHOMYUMSUOV-CYBMUJFWSA-N 0 0 339.399 1.660 3 0 EDAFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388709 574418377 /nfs/dbraw/zinc/41/83/77/574418377.db2.gz FJMAFXVDZZIRBB-HNNXBMFYSA-N 0 0 328.368 1.906 1 0 endogenous,in-vitro EDAFRN