smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C(C)(C)C1 ZINC000695096316 976777303 /nfs/dbraw/zinc/77/73/03/976777303.db2.gz IGMVUIHHFMRELJ-QWRGUYRKSA-N 0 0 243.347 1.579 10 0 BDAERN CCC[C@](C)([NH2+]Cc1cnoc1C)C(=O)[O-] ZINC000700798272 976976358 /nfs/dbraw/zinc/97/63/58/976976358.db2.gz QAJPYIZURPLKMU-NSHDSACASA-N 0 0 226.276 1.716 10 0 BDAERN O=C([O-])c1csc(C[N@H+]2CCC[C@H](O)C2)c1 ZINC000711391907 977541755 /nfs/dbraw/zinc/54/17/55/977541755.db2.gz DNRHGSRUIYEBNA-VIFPVBQESA-N 0 0 241.312 1.403 10 0 BDAERN COCC[C@H](C)[NH2+][C@@H]1C[C@H]2C[C@@]2(C(=O)[O-])C1 ZINC000712986815 977625742 /nfs/dbraw/zinc/62/57/42/977625742.db2.gz IPRSSFDTIPQTID-UXCLJVHYSA-N 0 0 227.304 1.254 10 0 BDAERN CC(C)(CC[NH2+][C@H](CO)C1CCC1)C(=O)[O-] ZINC000717655106 977905340 /nfs/dbraw/zinc/90/53/40/977905340.db2.gz PIALNZHIDGDUJO-SNVBAGLBSA-N 0 0 229.320 1.238 10 0 BDAERN CC(C)([NH3+])CCC(=O)NCC(C)(C)CC(=O)[O-] ZINC000720923254 978086426 /nfs/dbraw/zinc/08/64/26/978086426.db2.gz HTDYERFZWBUKCX-UHFFFAOYSA-N 0 0 244.335 1.121 10 0 BDAERN CC[C@@H]1C[C@H]1C[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000723092772 978172348 /nfs/dbraw/zinc/17/23/48/978172348.db2.gz RFUCLTJHANPMHN-BZNPZCIMSA-N 0 0 233.258 1.588 10 0 BDAERN CC[C@H]([NH2+][C@@H](C(=O)[O-])C1CC1)[C@H]1CCCOC1 ZINC000723748655 978216276 /nfs/dbraw/zinc/21/62/76/978216276.db2.gz JYGWJOBFQJPTIK-SDDRHHMPSA-N 0 0 241.331 1.644 10 0 BDAERN C/C(=C\C[NH2+][C@@H](CCO)C1CCCC1)C(=O)[O-] ZINC000725023469 978251113 /nfs/dbraw/zinc/25/11/13/978251113.db2.gz IVLJPUVEUBHBTO-JXPAYYINSA-N 0 0 241.331 1.548 10 0 BDAERN COCCCC[N@H+](C)CC1(CC(=O)[O-])CC1 ZINC000397359940 972994150 /nfs/dbraw/zinc/99/41/50/972994150.db2.gz QFLMWIMTFTUHHU-UHFFFAOYSA-N 0 0 229.320 1.600 10 0 BDAERN C[C@@H]1CSC[C@@H]1[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000397823514 973025549 /nfs/dbraw/zinc/02/55/49/973025549.db2.gz KQOKNAUKTUDGCK-MUWHJKNJSA-N 0 0 242.300 1.214 10 0 BDAERN CCCC[C@H]([NH2+][C@@H]1CCOC1(C)C)C(=O)[O-] ZINC000328424346 971472398 /nfs/dbraw/zinc/47/23/98/971472398.db2.gz BPKGFGPAHCMRED-VHSXEESVSA-N 0 0 229.320 1.787 10 0 BDAERN CCCCCC[NH2+][C@@](C)(COC)C(=O)[O-] ZINC000328472622 971477465 /nfs/dbraw/zinc/47/74/65/971477465.db2.gz HJBNNQRSCWAUFL-NSHDSACASA-N 0 0 217.309 1.646 10 0 BDAERN CC1(C)OCC[C@H]1[NH2+]CCCC(=O)[O-] ZINC000328461010 971475968 /nfs/dbraw/zinc/47/59/68/971475968.db2.gz UPERUXIOIFTXQB-MRVPVSSYSA-N 0 0 201.266 1.008 10 0 BDAERN O=C([O-])c1coc(C[NH2+]CCc2cn[nH]c2)c1 ZINC000379576376 971643993 /nfs/dbraw/zinc/64/39/93/971643993.db2.gz ZLKPTCJVJOYROI-UHFFFAOYSA-N 0 0 235.243 1.033 10 0 BDAERN CCCC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)[C@@H]1C ZINC000379942349 971666552 /nfs/dbraw/zinc/66/65/52/971666552.db2.gz XWRKGTOWHDFDBW-SDDRHHMPSA-N 0 0 242.363 1.654 10 0 BDAERN O=C([O-])CC[C@H]1CCC[N@H+](Cc2cn[nH]c2)C1 ZINC000379953132 971666917 /nfs/dbraw/zinc/66/69/17/971666917.db2.gz JLHXWDSCYWCFEL-SNVBAGLBSA-N 0 0 237.303 1.487 10 0 BDAERN C[C@@H]1C[N@H+](Cc2cc(C(=O)[O-])no2)C(C)(C)C1 ZINC000380383204 971693175 /nfs/dbraw/zinc/69/31/75/971693175.db2.gz SGFYUCKRTPGHLH-QMMMGPOBSA-N 0 0 238.287 1.993 10 0 BDAERN CO[C@H](C)C[N@H+](C)Cc1ccoc1C(=O)[O-] ZINC000380504304 971702680 /nfs/dbraw/zinc/70/26/80/971702680.db2.gz HDKDVDFKERHQDY-MRVPVSSYSA-N 0 0 227.260 1.445 10 0 BDAERN CO[C@@H](C)C[N@H+](C)Cc1ccoc1C(=O)[O-] ZINC000380504316 971703226 /nfs/dbraw/zinc/70/32/26/971703226.db2.gz HDKDVDFKERHQDY-QMMMGPOBSA-N 0 0 227.260 1.445 10 0 BDAERN Cc1cc(C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)[nH]n1 ZINC000321567847 951017447 /nfs/dbraw/zinc/01/74/47/951017447.db2.gz GQFBOPGVNCVWCH-SECBINFHSA-N 0 0 223.276 1.015 10 0 BDAERN CCc1nc(C[NH2+]C[C@@H](C)C(=O)[O-])cs1 ZINC000328158723 951122848 /nfs/dbraw/zinc/12/28/48/951122848.db2.gz UUURPBXYBDTRQF-SSDOTTSWSA-N 0 0 228.317 1.516 10 0 BDAERN CCC[C@@](C)([NH2+]C[C@@H](O)C(C)(C)C)C(=O)[O-] ZINC000380849950 971720913 /nfs/dbraw/zinc/72/09/13/971720913.db2.gz VNPYACNUHZTLHQ-BXKDBHETSA-N 0 0 231.336 1.626 10 0 BDAERN C[C@@H]1C[N@H+](C[C@@H](O)C(C)(C)C)C[C@H]1C(=O)[O-] ZINC000380848374 971720501 /nfs/dbraw/zinc/72/05/01/971720501.db2.gz MCDNIDZBHJMEJV-OPRDCNLKSA-N 0 0 229.320 1.046 10 0 BDAERN CC(C)N(C)C[C@H](C)[NH2+][C@@H](C)CC(=O)[O-] ZINC000380079259 951178705 /nfs/dbraw/zinc/17/87/05/951178705.db2.gz KKDIFGDJPDRDPU-UWVGGRQHSA-N 0 0 216.325 1.168 10 0 BDAERN CC[C@H](C)[C@@H](C[NH2+][C@@H](CC)C(=O)[O-])OC ZINC000381760720 951213534 /nfs/dbraw/zinc/21/35/34/951213534.db2.gz HDOFWOQITMJXQD-LPEHRKFASA-N 0 0 217.309 1.500 10 0 BDAERN CC[N@H+](C[C@H](C)OC)[C@@H](C(=O)[O-])C1CC1 ZINC000383183011 951242609 /nfs/dbraw/zinc/24/26/09/951242609.db2.gz NGQZBVSQBWMZDP-WCBMZHEXSA-N 0 0 215.293 1.206 10 0 BDAERN COCC1(C[NH+]2CCC(C(=O)[O-])CC2)CCC1 ZINC000383647616 951256858 /nfs/dbraw/zinc/25/68/58/951256858.db2.gz GTPFDJIESSMQOO-UHFFFAOYSA-N 0 0 241.331 1.600 10 0 BDAERN O=C([O-])C1CCC(O)(C[NH2+]CCCCF)CC1 ZINC000384001593 951262295 /nfs/dbraw/zinc/26/22/95/951262295.db2.gz OQDVPESLORMQPU-UHFFFAOYSA-N 0 0 247.310 1.332 10 0 BDAERN O=C([O-])CC[N@@H+]1CC[C@H](n2cc(Cl)cn2)C1 ZINC000390215397 951371917 /nfs/dbraw/zinc/37/19/17/951371917.db2.gz WZYHDLCTERNLGS-VIFPVBQESA-N 0 0 243.694 1.258 10 0 BDAERN O=C([O-])C1CC[NH+](C[C@@H]2CCCC[C@H]2O)CC1 ZINC000393378361 951433617 /nfs/dbraw/zinc/43/36/17/951433617.db2.gz NAKRIBIOTMOOFQ-NWDGAFQWSA-N 0 0 241.331 1.334 10 0 BDAERN Cn1cc(C[NH2+]CCC(C)(C)C(=O)[O-])cn1 ZINC000381209691 971746593 /nfs/dbraw/zinc/74/65/93/971746593.db2.gz DPXVNRRUQLLDDF-UHFFFAOYSA-N 0 0 225.292 1.011 10 0 BDAERN Cc1nc(C)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)o1 ZINC000393913530 951444830 /nfs/dbraw/zinc/44/48/30/951444830.db2.gz FGUPTIDAOIVVAC-SNVBAGLBSA-N 0 0 226.276 1.490 10 0 BDAERN COC[C@H](C)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395610055 951468891 /nfs/dbraw/zinc/46/88/91/951468891.db2.gz HTAREBAATNBULI-QMMMGPOBSA-N 0 0 203.282 1.112 10 0 BDAERN Cn1ncc(C(=O)[O-])c1C[NH2+][C@H]1CC12CCCC2 ZINC000395728123 951470403 /nfs/dbraw/zinc/47/04/03/951470403.db2.gz FLCVUMJYWVLOPA-NSHDSACASA-N 0 0 249.314 1.541 10 0 BDAERN CO[C@H](C[NH2+]CCC(C)(C)C(=O)[O-])C1CC1 ZINC000396038677 951473075 /nfs/dbraw/zinc/47/30/75/951473075.db2.gz QFRNHHFUPHGFBR-SNVBAGLBSA-N 0 0 229.320 1.502 10 0 BDAERN CC[C@H](C[N@@H+]1C[C@H](C(=O)[O-])CC[C@@H]1C)OC ZINC000397057133 951511020 /nfs/dbraw/zinc/51/10/20/951511020.db2.gz BENMEEPLTUPAKI-HBNTYKKESA-N 0 0 229.320 1.597 10 0 BDAERN Cc1cnccc1CC[N@H+](C)CCC(=O)[O-] ZINC000397524565 951569303 /nfs/dbraw/zinc/56/93/03/951569303.db2.gz HOFOJYLSZDWFQQ-UHFFFAOYSA-N 0 0 222.288 1.339 10 0 BDAERN CC[C@@H]1C[NH+]([C@@H](C(=O)[O-])C2CC2)C[C@@H](CC)O1 ZINC000398615713 951593359 /nfs/dbraw/zinc/59/33/59/951593359.db2.gz DLNUKCAEDKYMTH-IJLUTSLNSA-N 0 0 241.331 1.739 10 0 BDAERN C[C@@H]1C[C@H](CO)C[N@H+](CCCCC(=O)[O-])C1 ZINC000398638537 951595158 /nfs/dbraw/zinc/59/51/58/951595158.db2.gz VEFFTEYGYSWDFA-MNOVXSKESA-N 0 0 229.320 1.192 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](C[C@@H]2CCOC2)C1 ZINC000398731397 951604545 /nfs/dbraw/zinc/60/45/45/951604545.db2.gz BZAZCQONFKEGPJ-VWYCJHECSA-N 0 0 227.304 1.066 10 0 BDAERN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](Cc2ccncc2)C1 ZINC000398722652 951602212 /nfs/dbraw/zinc/60/22/12/951602212.db2.gz SMPKMUPMBJHNJX-CMPLNLGQSA-N 0 0 234.299 1.624 10 0 BDAERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](CC2(O)CCCC2)C1 ZINC000398723657 951602257 /nfs/dbraw/zinc/60/22/57/951602257.db2.gz ZMHDDMBFYPGPQD-GHMZBOCLSA-N 0 0 241.331 1.334 10 0 BDAERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](C[C@H]2CCCO2)C1 ZINC000398856911 951615409 /nfs/dbraw/zinc/61/54/09/951615409.db2.gz OXRRLDFGQXLFAV-GMTAPVOTSA-N 0 0 227.304 1.208 10 0 BDAERN C/C(=C/C[NH2+][C@@H]1CCOC1(C)C)C(=O)[O-] ZINC000382011171 971795005 /nfs/dbraw/zinc/79/50/05/971795005.db2.gz MOHBOMBDGJELQO-USYJTPIQSA-N 0 0 213.277 1.174 10 0 BDAERN CC[N@H+](Cc1cc(C(=O)[O-])no1)C(C)(C)C ZINC000382252207 971805217 /nfs/dbraw/zinc/80/52/17/971805217.db2.gz KPWOKOPYLRDYIA-UHFFFAOYSA-N 0 0 226.276 1.993 10 0 BDAERN CS[C@@H]1CC[N@H+](Cc2ccc(C(=O)[O-])o2)C1 ZINC000382973823 971842870 /nfs/dbraw/zinc/84/28/70/971842870.db2.gz RYHVZLVKXOBVOL-SECBINFHSA-N 0 0 241.312 1.915 10 0 BDAERN CC1(C)OCC[C@@H]1[NH2+]Cc1ccoc1C(=O)[O-] ZINC000383083817 971848317 /nfs/dbraw/zinc/84/83/17/971848317.db2.gz UULOVBZFLRMMRI-VIFPVBQESA-N 0 0 239.271 1.635 10 0 BDAERN C[C@@H]1C[N@H+](C[C@H]2CCCC[C@H]2O)C[C@H]1C(=O)[O-] ZINC000383237857 971858325 /nfs/dbraw/zinc/85/83/25/971858325.db2.gz CJQBLCQJSJSCJW-DDHJBXDOSA-N 0 0 241.331 1.190 10 0 BDAERN CC[C@@H](C[NH2+]Cc1cccc(C(=O)[O-])c1)OC ZINC000384001971 971905154 /nfs/dbraw/zinc/90/51/54/971905154.db2.gz MZJKBHUYUJXSOF-LBPRGKRZSA-N 0 0 237.299 1.899 10 0 BDAERN Cc1[nH]c(C[NH2+]CCOC(C)C)cc1C(=O)[O-] ZINC000384168732 971914555 /nfs/dbraw/zinc/91/45/55/971914555.db2.gz VYNADHSXOVHSBA-UHFFFAOYSA-N 0 0 240.303 1.536 10 0 BDAERN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1CCC1=CCCCC1 ZINC000384894681 971965471 /nfs/dbraw/zinc/96/54/71/971965471.db2.gz ZMYOLVBMZHJKNY-NEPJUHHUSA-N 0 0 239.315 1.397 10 0 BDAERN C[C@@H](C(=O)[O-])[N@H+](C[C@@H]1CCCOC1)C1CC1 ZINC000687726270 954619496 /nfs/dbraw/zinc/61/94/96/954619496.db2.gz LTBPNYBNSCOJPJ-UWVGGRQHSA-N 0 0 227.304 1.351 10 0 BDAERN C[C@@H]1C[N@H+](CCOC2CCC2)CC[C@@H]1C(=O)[O-] ZINC000689005723 954637238 /nfs/dbraw/zinc/63/72/38/954637238.db2.gz BXUQMQCVKPCNEX-PWSUYJOCSA-N 0 0 241.331 1.598 10 0 BDAERN CC(C)[C@H]([NH2+][C@H]1CCCSCC1)C(=O)[O-] ZINC000692499456 954699778 /nfs/dbraw/zinc/69/97/78/954699778.db2.gz PEDFEFCLBFWRCF-UWVGGRQHSA-N 0 0 231.361 1.971 10 0 BDAERN CC(C)[C@H](O)C[N@@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000693462247 954755484 /nfs/dbraw/zinc/75/54/84/954755484.db2.gz DXQYADUCYYPFHO-GARJFASQSA-N 0 0 229.320 1.046 10 0 BDAERN Cc1cnc(C[N@H+]2CC[C@@H](C)[C@H](C(=O)[O-])C2)cn1 ZINC000693475720 954759442 /nfs/dbraw/zinc/75/94/42/954759442.db2.gz NCZYSFDOMNSBHG-BXKDBHETSA-N 0 0 249.314 1.328 10 0 BDAERN C[C@@H]1CCC[N@H+](Cc2cnccn2)[C@@H]1C(=O)[O-] ZINC000693763150 954767675 /nfs/dbraw/zinc/76/76/75/954767675.db2.gz CVOPZBSOJZCUEU-KOLCDFICSA-N 0 0 235.287 1.162 10 0 BDAERN Cc1cnc(C[N@@H+]2CC[C@H](C(=O)[O-])[C@@H](C)C2)cn1 ZINC000693805635 954769820 /nfs/dbraw/zinc/76/98/20/954769820.db2.gz LEHSWIIONXAGMT-CABZTGNLSA-N 0 0 249.314 1.328 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]([C@H](C)O)C1 ZINC000695097996 954805036 /nfs/dbraw/zinc/80/50/36/954805036.db2.gz NVGSFQQODDDMPK-HBNTYKKESA-N 0 0 229.320 1.188 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCC(=O)[C@@H](C)C1 ZINC000695082637 954805436 /nfs/dbraw/zinc/80/54/36/954805436.db2.gz IDFMIXIGFQAADP-UWVGGRQHSA-N 0 0 227.304 1.397 10 0 BDAERN CC(C)C[C@H]([NH2+][C@@]1(C)CCO[C@H]1C)C(=O)[O-] ZINC000695104151 954806458 /nfs/dbraw/zinc/80/64/58/954806458.db2.gz CBESBIPPDDTIBR-NHCYSSNCSA-N 0 0 229.320 1.643 10 0 BDAERN O=C([O-])CCCC[NH2+]C[C@@H]1C[C@H]2C[C@H]2C1 ZINC000698083455 954837742 /nfs/dbraw/zinc/83/77/42/954837742.db2.gz KJKJRVLJMIMTNF-JGPRNRPPSA-N 0 0 211.305 1.877 10 0 BDAERN O=C([O-])C1CCC([NH2+][C@H]2C=CCC2)CC1 ZINC000698217873 954840889 /nfs/dbraw/zinc/84/08/89/954840889.db2.gz YQZYRGUFOWCTSC-YVNMAJEFSA-N 0 0 209.289 1.938 10 0 BDAERN O=C([O-])C1CCC(O)(C[NH2+][C@@H]2C=CCC2)CC1 ZINC000698227469 954843221 /nfs/dbraw/zinc/84/32/21/954843221.db2.gz PROSKMOJRPKVCD-QWKFWESOSA-N 0 0 239.315 1.301 10 0 BDAERN Cc1nccnc1C[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000699793031 954858405 /nfs/dbraw/zinc/85/84/05/954858405.db2.gz HRVRMGUDQGXYRI-MWLCHTKSSA-N 0 0 249.314 1.328 10 0 BDAERN Cc1cnc(C[N@@H+]2C[C@H](C)C[C@H](C(=O)[O-])C2)o1 ZINC000700334346 954865276 /nfs/dbraw/zinc/86/52/76/954865276.db2.gz PODLKWZECVYDIE-SCZZXKLOSA-N 0 0 238.287 1.526 10 0 BDAERN Cc1oncc1C[N@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000700773631 954871243 /nfs/dbraw/zinc/87/12/43/954871243.db2.gz UUYPYDDYHYGXFN-KCJUWKMLSA-N 0 0 238.287 1.526 10 0 BDAERN CCc1noc(C)c1C[NH2+][C@@H](C)C(=O)[O-] ZINC000700783237 954872995 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CCOCC1(C)CC[NH+]([C@@H](CC)C(=O)[O-])CC1 ZINC000409429504 343805648 /nfs/dbraw/zinc/80/56/48/343805648.db2.gz HOHOBZCXUSALGW-NSHDSACASA-N 0 0 243.347 1.988 10 0 BDAERN CCOC(=O)c1nc(C2CC2)ncc1C ZINC000238297848 537819253 /nfs/dbraw/zinc/81/92/53/537819253.db2.gz DIKQHZSWUKGEEN-UHFFFAOYSA-N 0 0 206.245 1.839 10 0 BDAERN COCCn1cnnc1[C@@H](C)[NH2+]C1CCCC1 ZINC000065507552 187274249 /nfs/dbraw/zinc/27/42/49/187274249.db2.gz RVOZYHIXZKRGCH-SNVBAGLBSA-N 0 0 238.335 1.518 10 0 BDAERN CC1(CO)CCN(c2cc(Cl)ncn2)CC1 ZINC000402634072 343811555 /nfs/dbraw/zinc/81/15/55/343811555.db2.gz BNPYWPFFRAIUBM-UHFFFAOYSA-N 0 0 241.722 1.729 10 0 BDAERN Cc1nn2ccn(CC3CCC3)c2c1C(N)=O ZINC000409439980 343853966 /nfs/dbraw/zinc/85/39/66/343853966.db2.gz UVKIESLIEQUEAS-UHFFFAOYSA-N 0 0 232.287 1.343 10 0 BDAERN CCn1nc(-c2cnccn2)c2c1CCC2 ZINC000409441166 343855470 /nfs/dbraw/zinc/85/54/70/343855470.db2.gz XACZZPMSEDPDHI-UHFFFAOYSA-N 0 0 214.272 1.849 10 0 BDAERN Cn1cc(CCO)c(-c2ccncc2)n1 ZINC000409441175 343855496 /nfs/dbraw/zinc/85/54/96/343855496.db2.gz XDGRUHLWQCIEOP-UHFFFAOYSA-N 0 0 203.245 1.017 10 0 BDAERN OC[C@H]1CC(F)(F)CN1c1cc(Cl)ncn1 ZINC000409433024 343828442 /nfs/dbraw/zinc/82/84/42/343828442.db2.gz MFDKPCRBUDWWSS-ZCFIWIBFSA-N 0 0 249.648 1.336 10 0 BDAERN CC[C@H](C(=O)[O-])[N@H+]1C[C@H]2[C@H](CCC2(F)F)C1 ZINC000409433663 343829655 /nfs/dbraw/zinc/82/96/55/343829655.db2.gz YUQOYRRSAICPAG-HRDYMLBCSA-N 0 0 233.258 1.827 10 0 BDAERN Nc1ccccc1N1C[C@@H]2COC[C@H]2C1 ZINC000409433636 343829790 /nfs/dbraw/zinc/82/97/90/343829790.db2.gz YTMWXILAYVTDDP-NXEZZACHSA-N 0 0 204.273 1.351 10 0 BDAERN NC(=O)CCc1c(C2CC2)n[nH]c1C1CC1 ZINC000409442046 343856519 /nfs/dbraw/zinc/85/65/19/343856519.db2.gz WFKVXQUVKZHJJF-UHFFFAOYSA-N 0 0 219.288 1.582 10 0 BDAERN CC[C@H](C(=O)[O-])[N@H+](CC)[C@@H]1CCSC1 ZINC000409435553 343834449 /nfs/dbraw/zinc/83/44/49/343834449.db2.gz VKGXGLKHMUJPPX-RKDXNWHRSA-N 0 0 217.334 1.677 10 0 BDAERN CC1(C)CN(c2cc(Cl)ncn2)C[C@H]1CO ZINC000409435630 343834521 /nfs/dbraw/zinc/83/45/21/343834521.db2.gz VVYRPUKMEMZSAY-QMMMGPOBSA-N 0 0 241.722 1.585 10 0 BDAERN CC1(C)CN(c2ccccc2N)C[C@H]1CO ZINC000409435112 343836293 /nfs/dbraw/zinc/83/62/93/343836293.db2.gz SKIBXVKPTFNQLQ-JTQLQIEISA-N 0 0 220.316 1.724 10 0 BDAERN CC(=O)Oc1cnc(Br)nc1 ZINC000072192311 187276431 /nfs/dbraw/zinc/27/64/31/187276431.db2.gz WLBJKHMGMRLHSS-UHFFFAOYSA-N 0 0 217.022 1.164 10 0 BDAERN Nc1cccnc1-c1cncc(Cl)n1 ZINC000072204444 187276501 /nfs/dbraw/zinc/27/65/01/187276501.db2.gz FGMBRHAMTJOPMN-UHFFFAOYSA-N 0 0 206.636 1.774 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](COC)C(C)(C)C1 ZINC000409435766 343840259 /nfs/dbraw/zinc/84/02/59/343840259.db2.gz WLIUJGWQSGESTM-VHSXEESVSA-N 0 0 229.320 1.454 10 0 BDAERN Cn1ccn2nc(-c3ccccc3)c(CO)c12 ZINC000409437570 343840550 /nfs/dbraw/zinc/84/05/50/343840550.db2.gz HEYXTTLLBQSVKT-UHFFFAOYSA-N 0 0 227.267 1.832 10 0 BDAERN CC(C)c1nc([C@@H](N)c2ccccn2)no1 ZINC000409437587 343841161 /nfs/dbraw/zinc/84/11/61/343841161.db2.gz 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Cc1[nH]nc(-c2cccnc2)c1CCO ZINC000409438283 343850264 /nfs/dbraw/zinc/85/02/64/343850264.db2.gz CEMCPIQZRJTEPV-UHFFFAOYSA-N 0 0 203.245 1.315 10 0 BDAERN CCn1ccn2nc(C3CCC3)c(C(N)=O)c12 ZINC000409438302 343850290 /nfs/dbraw/zinc/85/02/90/343850290.db2.gz LNRIOHKYCBGQNK-UHFFFAOYSA-N 0 0 232.287 1.522 10 0 BDAERN CN1C(=O)[C@@H](O)C[C@@H]1c1cccc(Cl)c1 ZINC000409440435 343852369 /nfs/dbraw/zinc/85/23/69/343852369.db2.gz KYRQJRWTSQRVNH-ZJUUUORDSA-N 0 0 225.675 1.604 10 0 BDAERN CNc1ncc(I)c(C)n1 ZINC000299890279 187353649 /nfs/dbraw/zinc/35/36/49/187353649.db2.gz XBYBOQHORFIJGS-UHFFFAOYSA-N 0 0 249.055 1.431 10 0 BDAERN CCCc1nc(CN[C@@H]2CCO[C@@H]2C)no1 ZINC000393482562 343879242 /nfs/dbraw/zinc/87/92/42/343879242.db2.gz RHWLYGDPGDZKAA-RKDXNWHRSA-N 0 0 225.292 1.289 10 0 BDAERN CN(C(=O)OC(C)(C)C)[C@@H]1CCC[C@@H]1ON ZINC000409442242 343857735 /nfs/dbraw/zinc/85/77/35/343857735.db2.gz UIJJVRPCFPDNOC-BDAKNGLRSA-N 0 0 230.308 1.665 10 0 BDAERN Nc1nn(Cc2ccncc2)cc1Cl ZINC000069759679 537831733 /nfs/dbraw/zinc/83/17/33/537831733.db2.gz IXQIPQOTNQUUBV-UHFFFAOYSA-N 0 0 208.652 1.562 10 0 BDAERN OCc1cn(CCF)nc1-c1ccncc1 ZINC000409441648 343859922 /nfs/dbraw/zinc/85/99/22/343859922.db2.gz ZEVPAJCZGUFBJB-UHFFFAOYSA-N 0 0 221.235 1.407 10 0 BDAERN NC(=O)c1cc(-c2ccccc2)nn1CCF ZINC000409442777 343864741 /nfs/dbraw/zinc/86/47/41/343864741.db2.gz AHPSKTMWWPXJHV-UHFFFAOYSA-N 0 0 233.246 1.619 10 0 BDAERN CC(C)(C)OC(=O)NN1CCC(CO)CC1 ZINC000215451493 349881627 /nfs/dbraw/zinc/88/16/27/349881627.db2.gz BUZUAKJCVLCSDC-UHFFFAOYSA-N 0 0 230.308 1.130 10 0 BDAERN CCCCNC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759825 537833123 /nfs/dbraw/zinc/83/31/23/537833123.db2.gz ZTIXRMXGONAZEQ-UHFFFAOYSA-N 0 0 230.699 1.035 10 0 BDAERN COC(=O)C[C@@H]1COc2cc(O)cc(F)c21 ZINC000210320817 343910801 /nfs/dbraw/zinc/91/08/01/343910801.db2.gz ZEMXWOXEKSUAIQ-ZCFIWIBFSA-N 0 0 226.203 1.570 10 0 BDAERN C[C@@H](CO)Nc1cccc(Cl)c1N ZINC000135110856 343937198 /nfs/dbraw/zinc/93/71/98/343937198.db2.gz ZVRQXGORSLVNOW-LURJTMIESA-N 0 0 200.669 1.715 10 0 BDAERN CSC[C@H](O)c1cc(Cl)cnc1N ZINC000069943484 343944632 /nfs/dbraw/zinc/94/46/32/343944632.db2.gz RIRBLSZYBAYPDQ-ZETCQYMHSA-N 0 0 218.709 1.714 10 0 BDAERN C[C@H](O)[C@H]1CCN(Cc2nnc(Cl)s2)C1 ZINC000165769538 343974426 /nfs/dbraw/zinc/97/44/26/343974426.db2.gz BXCMBGXASQLSTF-BQBZGAKWSA-N 0 0 247.751 1.394 10 0 BDAERN CCc1ccnc(C(=O)N2[C@H](C)COC[C@H]2C)c1 ZINC000180253957 347021230 /nfs/dbraw/zinc/02/12/30/347021230.db2.gz FSIVEMCIJKCSNM-GHMZBOCLSA-N 0 0 248.326 1.893 10 0 BDAERN CN1CCSC[C@H]1c1nc(=S)o[n-]1 ZINC000234364759 343954296 /nfs/dbraw/zinc/95/42/96/343954296.db2.gz BRHNTDKFNGZDKP-YFKPBYRVSA-N 0 0 217.319 1.078 10 0 BDAERN CNC(=S)NC1CCC(SC)CC1 ZINC000234366529 343954314 /nfs/dbraw/zinc/95/43/14/343954314.db2.gz HNRCESKCRZZKIT-UHFFFAOYSA-N 0 0 218.391 1.755 10 0 BDAERN Cn1c2ssc(=S)c2c(=O)[nH]c1=O ZINC000072417574 343958403 /nfs/dbraw/zinc/95/84/03/343958403.db2.gz HLHCEIPZYMCRDI-UHFFFAOYSA-N 0 0 232.311 1.079 10 0 BDAERN C[C@H](O)c1nc(-c2cnn(C)c2)cs1 ZINC000071026741 343959198 /nfs/dbraw/zinc/95/91/98/343959198.db2.gz HJHBSIHGBLEUOJ-LURJTMIESA-N 0 0 209.274 1.597 10 0 BDAERN CNc1cnc(C(=O)N2C[C@H]3CCC[C@@H]32)cn1 ZINC000625733901 344061091 /nfs/dbraw/zinc/06/10/91/344061091.db2.gz ISWKBWBDEAUKNJ-SCZZXKLOSA-N 0 0 232.287 1.143 10 0 BDAERN CC(C)(C)c1nc([C@@H]2NCCNC2=O)cs1 ZINC000083338987 187284624 /nfs/dbraw/zinc/28/46/24/187284624.db2.gz PTMFBRNRWIPYJG-QMMMGPOBSA-N 0 0 239.344 1.201 10 0 BDAERN Cc1cocc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000625774214 344070396 /nfs/dbraw/zinc/07/03/96/344070396.db2.gz PCTZWOQABRASPN-ZYHUDNBSSA-N 0 0 237.299 1.869 10 0 BDAERN CC(=O)NCC1CCN(C(F)(F)F)CC1 ZINC000095082866 187286660 /nfs/dbraw/zinc/28/66/60/187286660.db2.gz XBUGVOWBNLMBII-UHFFFAOYSA-N 0 0 224.226 1.354 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](C)[C@](C)(CO)C2)O1 ZINC000620436586 344108774 /nfs/dbraw/zinc/10/87/74/344108774.db2.gz DHUBXZSJDDLGHP-WGBDABJCSA-N 0 0 241.331 1.031 10 0 BDAERN Brc1ncc(N2CCCC2)cn1 ZINC000095775916 187288034 /nfs/dbraw/zinc/28/80/34/187288034.db2.gz FEVSXNDEZXOGJQ-UHFFFAOYSA-N 0 0 228.093 1.839 10 0 BDAERN CC(C)c1cncc(OC2CC2)c1C(N)=O ZINC000095721292 187288367 /nfs/dbraw/zinc/28/83/67/187288367.db2.gz XFDBVFIDICYARH-UHFFFAOYSA-N 0 0 220.272 1.845 10 0 BDAERN CC(C)(C)c1c(O)cccc1S(N)(=O)=O ZINC000095709811 187288373 /nfs/dbraw/zinc/28/83/73/187288373.db2.gz BKMNMOBNSDSCAF-UHFFFAOYSA-N 0 0 229.301 1.337 10 0 BDAERN CSCCNC(=O)N[C@@H](C)C(C)C ZINC000393553230 344129883 /nfs/dbraw/zinc/12/98/83/344129883.db2.gz GIIMZYFBNQHACL-QMMMGPOBSA-N 0 0 204.339 1.693 10 0 BDAERN Cc1ncsc1CC[C@H]1COCCC1=O ZINC000235817745 344138573 /nfs/dbraw/zinc/13/85/73/344138573.db2.gz OKSSZAVFYUKMFS-VIFPVBQESA-N 0 0 225.313 1.990 10 0 BDAERN NN[C@@H](c1cccs1)c1cncnc1 ZINC000165820136 344147960 /nfs/dbraw/zinc/14/79/60/344147960.db2.gz ODZMMSXFECMWKK-SECBINFHSA-N 0 0 206.274 1.091 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]12CCC[C@@H]2C ZINC000234600242 344155203 /nfs/dbraw/zinc/15/52/03/344155203.db2.gz 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1.648 10 0 BDAERN NNc1cnccc1C(=O)NCc1ccccc1 ZINC000158020528 344264912 /nfs/dbraw/zinc/26/49/12/344264912.db2.gz CTAPUMVXUANWFK-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN CO[C@@H]1CCC[C@]2(C1)[NH2+][C@@H](C)CS2 ZINC000234806742 344268776 /nfs/dbraw/zinc/26/87/76/344268776.db2.gz HKCDGGXSMLHCEX-AEJSXWLSSA-N 0 0 201.335 1.997 10 0 BDAERN Cn1nccc1CCNOCc1ccccc1 ZINC000230756138 347042935 /nfs/dbraw/zinc/04/29/35/347042935.db2.gz GPICVMLBNOPCIW-UHFFFAOYSA-N 0 0 231.299 1.684 10 0 BDAERN Cc1ncc(C(=O)c2cnn(C)c2)s1 ZINC000235949239 344273508 /nfs/dbraw/zinc/27/35/08/344273508.db2.gz LTZSSWXJAYYOPZ-UHFFFAOYSA-N 0 0 207.258 1.416 10 0 BDAERN C[C@H](O)[C@H](C)S(=O)(=O)c1ccccc1 ZINC000039019048 344279024 /nfs/dbraw/zinc/27/90/24/344279024.db2.gz QOQVAXYUXWBXRR-IUCAKERBSA-N 0 0 214.286 1.230 10 0 BDAERN CO[C@@H](C)c1nc(Cl)c2c(n1)CCOC2 ZINC000234743204 344241631 /nfs/dbraw/zinc/24/16/31/344241631.db2.gz KRPJFXIQJOZVTP-LURJTMIESA-N 0 0 228.679 1.910 10 0 BDAERN NC(=S)[C@@H]1CSc2ccccc2O1 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345840225 /nfs/dbraw/zinc/84/02/25/345840225.db2.gz WCODZXOMGDTGCX-JTQLQIEISA-N 0 0 204.225 1.144 10 0 BDAERN C[C@H]1C[C@@H](O)CN(c2csc(C=O)c2)C1 ZINC000307550710 537923196 /nfs/dbraw/zinc/92/31/96/537923196.db2.gz YDTAPZPRFXDCSO-WCBMZHEXSA-N 0 0 225.313 1.768 10 0 BDAERN N#Cc1cccc(C2=CC[C@H](C(=O)NN)CC2)c1 ZINC000145030629 345928365 /nfs/dbraw/zinc/92/83/65/345928365.db2.gz MRYGUGDYRLZCRU-LBPRGKRZSA-N 0 0 241.294 1.732 10 0 BDAERN O=Cc1cn(Cc2cc(F)ccc2F)nn1 ZINC000085271729 345929041 /nfs/dbraw/zinc/92/90/41/345929041.db2.gz CNNGYBZPSGRHKY-UHFFFAOYSA-N 0 0 223.182 1.417 10 0 BDAERN O=C1NC(=O)C(c2ccsc2)=C1Cl ZINC000307688731 345901568 /nfs/dbraw/zinc/90/15/68/345901568.db2.gz MEYNOKTYPLKGSS-UHFFFAOYSA-N 0 0 213.645 1.354 10 0 BDAERN Cc1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12 ZINC000062152700 187361040 /nfs/dbraw/zinc/36/10/40/187361040.db2.gz YJMKZEBSDVPXHF-UHFFFAOYSA-N 0 0 210.620 1.178 10 0 BDAERN COc1ccc(C)cc1-n1cc(C=O)nn1 ZINC000085272237 345930048 /nfs/dbraw/zinc/93/00/48/345930048.db2.gz BGONQYDBORFTQE-UHFFFAOYSA-N 0 0 217.228 1.397 10 0 BDAERN Cn1nc(OCc2ccccc2)cc1CO ZINC000143974532 345915023 /nfs/dbraw/zinc/91/50/23/345915023.db2.gz CDJLNBHNVPZSCN-UHFFFAOYSA-N 0 0 218.256 1.491 10 0 BDAERN Cc1cc(Cl)ccc1CS(N)(=O)=O ZINC000235803259 345916220 /nfs/dbraw/zinc/91/62/20/345916220.db2.gz FYOBUXXVSMYTNF-UHFFFAOYSA-N 0 0 219.693 1.437 10 0 BDAERN C[C@@H]1CN(c2nc(Cl)c(C=O)s2)C[C@H]1O ZINC000306944750 537919693 /nfs/dbraw/zinc/91/96/93/537919693.db2.gz YYAWETFNOHPQAP-PHDIDXHHSA-N 0 0 246.719 1.426 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]12CCC[C@H]1C[C@H]12 ZINC000307537920 537923017 /nfs/dbraw/zinc/92/30/17/537923017.db2.gz OXQGPPZKSVTRFT-MBLNEYKQSA-N 0 0 216.664 1.684 10 0 BDAERN COC(=O)C1(c2cccnn2)CCC(=O)CC1 ZINC000144681444 345923394 /nfs/dbraw/zinc/92/33/94/345923394.db2.gz QOUXRYXLQWOSSN-UHFFFAOYSA-N 0 0 234.255 1.031 10 0 BDAERN COc1cc(N)c(Cl)cc1C(N)=O ZINC000033975416 345956194 /nfs/dbraw/zinc/95/61/94/345956194.db2.gz BRXXTVNYHGGBKP-UHFFFAOYSA-N 0 0 200.625 1.030 10 0 BDAERN O=C([C@H]1[C@@H]2CCCC[C@@H]21)N1CC=CCN1 ZINC000628224050 345965553 /nfs/dbraw/zinc/96/55/53/345965553.db2.gz ZRZNUOVJPWWABF-URLYPYJESA-N 0 0 206.289 1.326 10 0 BDAERN Cc1cscc1C(=O)N1CC=CCN1 ZINC000628223133 345962749 /nfs/dbraw/zinc/96/27/49/345962749.db2.gz SLAYHUKCQYHELE-UHFFFAOYSA-N 0 0 208.286 1.573 10 0 BDAERN Cc1ccc(C(=O)NC2CC(CO)C2)c(F)c1 ZINC000620884009 345945960 /nfs/dbraw/zinc/94/59/60/345945960.db2.gz UEMFTLYYRHULOP-UHFFFAOYSA-N 0 0 237.274 1.635 10 0 BDAERN O=C([C@@H]1CCC(F)(F)C1)N1CC=CCN1 ZINC000628220706 345952396 /nfs/dbraw/zinc/95/23/96/345952396.db2.gz GQYATTDUQDMGCO-MRVPVSSYSA-N 0 0 216.231 1.325 10 0 BDAERN Cc1nccc(C(=O)c2c[nH]cn2)c1C ZINC000148326014 345967512 /nfs/dbraw/zinc/96/75/12/345967512.db2.gz YMRRLBMCYHBYTO-UHFFFAOYSA-N 0 0 201.229 1.653 10 0 BDAERN Nc1nc(Br)n(C[C@H]2CC23CC3)n1 ZINC000722678228 537927787 /nfs/dbraw/zinc/92/77/87/537927787.db2.gz GXOFSFNVSIKBJR-RXMQYKEDSA-N 0 0 243.108 1.423 10 0 BDAERN C[C@@H]1C[C@H]1Cn1nc(N)nc1Br ZINC000722657486 537928822 /nfs/dbraw/zinc/92/88/22/537928822.db2.gz HKNYOZIIHRJBJS-UHNVWZDZSA-N 0 0 231.097 1.279 10 0 BDAERN CC(=O)C[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000096895370 187361736 /nfs/dbraw/zinc/36/17/36/187361736.db2.gz SRPDVRLKVHEOJQ-LBPRGKRZSA-N 0 0 245.278 1.541 10 0 BDAERN Cc1c(C=O)nnn1Cc1ccccc1 ZINC000062282837 187361941 /nfs/dbraw/zinc/36/19/41/187361941.db2.gz MTWYZKXGIGUIIR-UHFFFAOYSA-N 0 0 201.229 1.447 10 0 BDAERN COc1ccc(CCn2cc(C=O)nn2)cc1 ZINC000090294877 345966954 /nfs/dbraw/zinc/96/69/54/345966954.db2.gz GHVGYQPBHPOJKO-UHFFFAOYSA-N 0 0 231.255 1.342 10 0 BDAERN CC(=O)CC(=O)Nc1cccc(C(C)=O)c1 ZINC000019410938 187313360 /nfs/dbraw/zinc/31/33/60/187313360.db2.gz RPTWXHPVDOTBHM-UHFFFAOYSA-N 0 0 219.240 1.807 10 0 BDAERN Cc1ccc2c(c1C)CC(=O)N2C(N)=O ZINC000196242792 178960849 /nfs/dbraw/zinc/96/08/49/178960849.db2.gz XRIJUNTVCJATRZ-UHFFFAOYSA-N 0 0 204.229 1.271 10 0 BDAERN Cc1nc2snc(Br)c2c(N)n1 ZINC000096984912 187362758 /nfs/dbraw/zinc/36/27/58/187362758.db2.gz PMABMCWPOFQDRI-UHFFFAOYSA-N 0 0 245.105 1.739 10 0 BDAERN Brc1ccoc1C[C@@H]1CO1 ZINC000148327037 346034721 /nfs/dbraw/zinc/03/47/21/346034721.db2.gz GPNKGRBUOGMUKJ-RXMQYKEDSA-N 0 0 203.035 1.983 10 0 BDAERN C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CCOCC1 ZINC000300568086 346034876 /nfs/dbraw/zinc/03/48/76/346034876.db2.gz HXSXKSCFRPXFIV-FOUMNBMASA-N 0 0 237.343 1.964 10 0 BDAERN CC(C)(C)OC(=O)N1CCc2c1ccnc2N ZINC000095836952 346076230 /nfs/dbraw/zinc/07/62/30/346076230.db2.gz DCWJRPPLSJPVQT-UHFFFAOYSA-N 0 0 235.287 1.961 10 0 BDAERN CC(C)C(CNC(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000191705245 187314206 /nfs/dbraw/zinc/31/42/06/187314206.db2.gz FPAXGFNELCQDDQ-JTQLQIEISA-N 0 0 240.347 1.167 10 0 BDAERN CC(C)N(C)C(=O)CSc1nnc(N)s1 ZINC000019817694 187314345 /nfs/dbraw/zinc/31/43/45/187314345.db2.gz GXUZGFHOIFASCB-UHFFFAOYSA-N 0 0 246.361 1.079 10 0 BDAERN Brc1nc2ncncc2s1 ZINC000082370083 187314442 /nfs/dbraw/zinc/31/44/42/187314442.db2.gz FRRRRMJEEBQEOW-UHFFFAOYSA-N 0 0 216.063 1.849 10 0 BDAERN CNS(=O)(=O)Cc1c(Cl)cccc1OC ZINC000669375448 537954060 /nfs/dbraw/zinc/95/40/60/537954060.db2.gz KMRFARQOINIWGZ-UHFFFAOYSA-N 0 0 249.719 1.398 10 0 BDAERN Cc1ccc(-c2cccnc2)c(CO)n1 ZINC000669372284 537949791 /nfs/dbraw/zinc/94/97/91/537949791.db2.gz MGPUAELKEOVIFS-UHFFFAOYSA-N 0 0 200.241 1.944 10 0 BDAERN COc1cc(C(=O)N2CC=CCN2)ccc1C ZINC000628226409 346172943 /nfs/dbraw/zinc/17/29/43/346172943.db2.gz MSLFGKYYKGHWRJ-UHFFFAOYSA-N 0 0 232.283 1.520 10 0 BDAERN O=C(CCc1ccccc1)N1CC=CCN1 ZINC000628227386 346175524 /nfs/dbraw/zinc/17/55/24/346175524.db2.gz CYWDGDSWLPNOQV-UHFFFAOYSA-N 0 0 216.284 1.522 10 0 BDAERN CCc1ccc(OCC(=O)N2CC=CCN2)cc1 ZINC000628227707 346176206 /nfs/dbraw/zinc/17/62/06/346176206.db2.gz PHYQEEJJUKCCKU-UHFFFAOYSA-N 0 0 246.310 1.531 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@H](C)[C@@H](C)C1 ZINC000669375385 537956106 /nfs/dbraw/zinc/95/61/06/537956106.db2.gz INOXKASRNYCGNE-XHNCKOQMSA-N 0 0 205.323 1.360 10 0 BDAERN C[C@@H]1C[C@H]1CNC1N=NC(=S)S1 ZINC000167155276 346205572 /nfs/dbraw/zinc/20/55/72/346205572.db2.gz PIJGTYLCNUZFPT-UHNVWZDZSA-N 0 0 201.320 1.895 10 0 BDAERN CONS(=O)(=O)c1ccc(C)cc1C ZINC000062139365 346206808 /nfs/dbraw/zinc/20/68/08/346206808.db2.gz PLYPRURPMRKHAP-UHFFFAOYSA-N 0 0 215.274 1.143 10 0 BDAERN Cc1cccc(-c2ccnc3nc(N)nn32)c1 ZINC000072416370 178994350 /nfs/dbraw/zinc/99/43/50/178994350.db2.gz XIFBQMUZLFSWNJ-UHFFFAOYSA-N 0 0 225.255 1.682 10 0 BDAERN Cn1nnc(Br)c1[C@@H](O)C(C)(C)C ZINC000236116040 346196757 /nfs/dbraw/zinc/19/67/57/346196757.db2.gz KDHWSFQNPZAJFC-ZCFIWIBFSA-N 0 0 248.124 1.657 10 0 BDAERN C[C@@H](Cc1cccc(F)c1Cl)NN ZINC000167122014 346196898 /nfs/dbraw/zinc/19/68/98/346196898.db2.gz LEVKSNRIQQUJCU-LURJTMIESA-N 0 0 202.660 1.873 10 0 BDAERN C[C@@H](Cc1cccc(F)c1Br)NN ZINC000167128139 346197119 /nfs/dbraw/zinc/19/71/19/346197119.db2.gz RSZWYYLHQNDJQZ-LURJTMIESA-N 0 0 247.111 1.983 10 0 BDAERN Nc1cc(-c2nc[nH]n2)ccc1Br ZINC000236359584 346229650 /nfs/dbraw/zinc/22/96/50/346229650.db2.gz NGJUHZSNWGTCQM-UHFFFAOYSA-N 0 0 239.076 1.816 10 0 BDAERN Cc1cccc(C(=O)N(C)CC(N)=S)c1 ZINC000041240825 179004602 /nfs/dbraw/zinc/00/46/02/179004602.db2.gz TZQHVRDVFKSPMI-UHFFFAOYSA-N 0 0 222.313 1.353 10 0 BDAERN CCc1c(Cl)nc(OC)nc1OC ZINC000034235680 346230978 /nfs/dbraw/zinc/23/09/78/346230978.db2.gz VONNDZOXUOHVCI-UHFFFAOYSA-N 0 0 202.641 1.710 10 0 BDAERN Nc1cc(NCc2nccs2)sn1 ZINC000236366884 346232974 /nfs/dbraw/zinc/23/29/74/346232974.db2.gz MFXFZPOREWQBDT-UHFFFAOYSA-N 0 0 212.303 1.794 10 0 BDAERN CNS(=O)(=O)C(C1CCC1)C1CCC1 ZINC000669375809 537958542 /nfs/dbraw/zinc/95/85/42/537958542.db2.gz VMAHKFSLDDYYCA-UHFFFAOYSA-N 0 0 217.334 1.504 10 0 BDAERN NC(=O)[C@H](N)c1cc(F)ccc1Br ZINC000236300341 346223374 /nfs/dbraw/zinc/22/33/74/346223374.db2.gz WZKNEMCQZHTJIH-SSDOTTSWSA-N 0 0 247.067 1.073 10 0 BDAERN [NH3+][C@]1(C(=O)[O-])CC[C@@H](Sc2ncco2)C1 ZINC000236321984 346226191 /nfs/dbraw/zinc/22/61/91/346226191.db2.gz QHXCGHBGNIBNHB-HZGVNTEJSA-N 0 0 228.273 1.101 10 0 BDAERN Cc1ccc(I)nc1N ZINC000167387515 346244175 /nfs/dbraw/zinc/24/41/75/346244175.db2.gz ANAKCRLVXLQTJN-UHFFFAOYSA-N 0 0 234.040 1.577 10 0 BDAERN O[C@@H](Cc1ccsc1)C1(O)CCCC1 ZINC000236523683 346245843 /nfs/dbraw/zinc/24/58/43/346245843.db2.gz ANVIORRQPXTMDF-JTQLQIEISA-N 0 0 212.314 1.957 10 0 BDAERN Cc1cccc(C(=O)c2c[nH]nc2N)c1 ZINC000034343983 346249941 /nfs/dbraw/zinc/24/99/41/346249941.db2.gz OMCSGFATNCEVAY-UHFFFAOYSA-N 0 0 201.229 1.531 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@@H]2CCC[C@@H]12 ZINC000669376143 537959664 /nfs/dbraw/zinc/95/96/64/537959664.db2.gz HDIFWSYJOUITDX-DJLDLDEBSA-N 0 0 203.307 1.114 10 0 BDAERN COc1nccnc1C(=O)[C@@H]1CCCS1 ZINC000167488067 346254077 /nfs/dbraw/zinc/25/40/77/346254077.db2.gz ZBKYYOHZETZIRM-ZETCQYMHSA-N 0 0 224.285 1.564 10 0 BDAERN COc1nccnc1[C@@H](O)C(F)(F)Cl ZINC000167501409 346255402 /nfs/dbraw/zinc/25/54/02/346255402.db2.gz GDZRJPQEYBLWKI-RXMQYKEDSA-N 0 0 224.594 1.350 10 0 BDAERN Cc1cccc(C(=O)NC[C@@H]2CCCO2)c1N ZINC000019258610 179016786 /nfs/dbraw/zinc/01/67/86/179016786.db2.gz GBKAWMOFBDFUHD-JTQLQIEISA-N 0 0 234.299 1.486 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCO[C@H]2C)c1O ZINC000134265900 179024459 /nfs/dbraw/zinc/02/44/59/179024459.db2.gz XGVDDOMQIWSAMA-ONGXEEELSA-N 0 0 235.283 1.608 10 0 BDAERN COC(=O)CC(=O)[C@@H](N)c1ccc(C)cc1 ZINC000669376819 537963183 /nfs/dbraw/zinc/96/31/83/537963183.db2.gz VBKFXMCMSDZDKW-LBPRGKRZSA-N 0 0 221.256 1.127 10 0 BDAERN S=c1[nH]cc(I)o1 ZINC000236638118 346267092 /nfs/dbraw/zinc/26/70/92/346267092.db2.gz VWOFBIPXGZYHNQ-UHFFFAOYSA-N 0 0 227.026 1.568 10 0 BDAERN Cc1cc(N)n([C@H]2CCCCC[C@H]2O)n1 ZINC000054600340 187318563 /nfs/dbraw/zinc/31/85/63/187318563.db2.gz CXTSGUCTKBQEQE-VHSXEESVSA-N 0 0 209.293 1.640 10 0 BDAERN Cc1cccc(C(=O)NCCn2cccn2)c1N ZINC000042538499 179017572 /nfs/dbraw/zinc/01/75/72/179017572.db2.gz RLJBWVZGBXABRB-UHFFFAOYSA-N 0 0 244.298 1.204 10 0 BDAERN NC(=S)[C@H](O)c1ccccc1Cl ZINC000083343701 187319326 /nfs/dbraw/zinc/31/93/26/187319326.db2.gz XSNQEAIMPSVNEQ-SSDOTTSWSA-N 0 0 201.678 1.660 10 0 BDAERN Cc1cccc(C(=O)NCc2cn[nH]c2)c1 ZINC000037983220 179019704 /nfs/dbraw/zinc/01/97/04/179019704.db2.gz FUXYJJQBDCWSOZ-UHFFFAOYSA-N 0 0 215.256 1.648 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000225663349 179020821 /nfs/dbraw/zinc/02/08/21/179020821.db2.gz YQAFGKQMQGLOMC-VXGBXAGGSA-N 0 0 248.326 1.671 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)c1 ZINC000282074217 179021399 /nfs/dbraw/zinc/02/13/99/179021399.db2.gz LDIUBIUDRVNTEJ-CMPLNLGQSA-N 0 0 246.310 1.392 10 0 BDAERN CCOC(=O)[C@H]1c2ccccc2CCN1C(C)=O ZINC000034435167 346282493 /nfs/dbraw/zinc/28/24/93/346282493.db2.gz FAQKHOIUSGSMQU-CYBMUJFWSA-N 0 0 247.294 1.695 10 0 BDAERN OCc1cn(-c2cc(Cl)ccc2F)nn1 ZINC000052220984 346292454 /nfs/dbraw/zinc/29/24/54/346292454.db2.gz JXHPDEDRUXSKLG-UHFFFAOYSA-N 0 0 227.626 1.552 10 0 BDAERN COC(=O)COc1ccc(OC)c(OC)c1 ZINC000136751680 346296084 /nfs/dbraw/zinc/29/60/84/346296084.db2.gz JDQSFRBRBLDJTK-UHFFFAOYSA-N 0 0 226.228 1.256 10 0 BDAERN CCc1csc(=NN2CCOCC2)[nH]1 ZINC000148511977 346300341 /nfs/dbraw/zinc/30/03/41/346300341.db2.gz VAIOAYIOADZHDL-UHFFFAOYSA-N 0 0 213.306 1.365 10 0 BDAERN Cc1cccc(C)c1NC(=O)c1c[nH]nc1N ZINC000036939753 179044168 /nfs/dbraw/zinc/04/41/68/179044168.db2.gz DMWMORJWGHWIJS-UHFFFAOYSA-N 0 0 230.271 1.861 10 0 BDAERN Cn1ccc(CCNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000300694843 346319665 /nfs/dbraw/zinc/31/96/65/346319665.db2.gz UXWLKMVPCUAFEY-JGPRNRPPSA-N 0 0 233.315 1.125 10 0 BDAERN COC(=O)c1cnc([C@@H]2CC23CC3)[nH]c1=O ZINC000669378310 537969700 /nfs/dbraw/zinc/96/97/00/537969700.db2.gz DSMGYNFJECTXFC-ZETCQYMHSA-N 0 0 220.228 1.236 10 0 BDAERN CCC(CC)[C@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300709334 346344292 /nfs/dbraw/zinc/34/42/92/346344292.db2.gz CUDQKOIDWLCTGH-YVECIDJPSA-N 0 0 239.359 1.946 10 0 BDAERN CC(C)N(C)C(=O)N1CC[C@@H](O)CC(C)(C)C1 ZINC000336293349 187366970 /nfs/dbraw/zinc/36/69/70/187366970.db2.gz HLKMLWJNCBRNGT-LLVKDONJSA-N 0 0 242.363 1.930 10 0 BDAERN OCC[C@H]1CCN(c2ccncc2Cl)C1 ZINC000162084971 346375956 /nfs/dbraw/zinc/37/59/56/346375956.db2.gz XRAGMTCPMJAULQ-SECBINFHSA-N 0 0 226.707 1.944 10 0 BDAERN Cc1ccc2[nH]c(=S)n(N(C)C)c2c1 ZINC000148660405 346384256 /nfs/dbraw/zinc/38/42/56/346384256.db2.gz AIWJJKFUOFKYMH-UHFFFAOYSA-N 0 0 207.302 1.831 10 0 BDAERN NS(=O)(=O)c1occc1-c1cccc(F)c1 ZINC000675054914 537976690 /nfs/dbraw/zinc/97/66/90/537976690.db2.gz WOLAYULYPXHRPS-UHFFFAOYSA-N 0 0 241.243 1.733 10 0 BDAERN CC1=NN(C)C(=O)C1[C@@H]1CCCC(=O)C1 ZINC000675054888 537976796 /nfs/dbraw/zinc/97/67/96/537976796.db2.gz VPSIEJCFOZPBES-MRVPVSSYSA-N 0 0 208.261 1.661 10 0 BDAERN Cc1nn(C)c(C[C@H](O)C(F)F)c1Cl ZINC000158733695 346400310 /nfs/dbraw/zinc/40/03/10/346400310.db2.gz BBEWJKMKOXVXNP-LURJTMIESA-N 0 0 224.638 1.550 10 0 BDAERN Nc1nc(OCc2ccccc2)ns1 ZINC000148801383 346504782 /nfs/dbraw/zinc/50/47/82/346504782.db2.gz KWYNMNJHEIBBCT-UHFFFAOYSA-N 0 0 207.258 1.699 10 0 BDAERN C[C@H]1C[C@H](c2nc(Br)no2)CO1 ZINC000162355847 346519415 /nfs/dbraw/zinc/51/94/15/346519415.db2.gz LSWSKBGDMWUFJJ-WHFBIAKZSA-N 0 0 233.065 1.725 10 0 BDAERN Cc1nn(C)c(NCc2cccc(C)n2)c1N ZINC000051575391 179102123 /nfs/dbraw/zinc/10/21/23/179102123.db2.gz IZEZOMCSACYAFS-UHFFFAOYSA-N 0 0 231.303 1.626 10 0 BDAERN Cc1nc(I)ns1 ZINC000148924512 346491132 /nfs/dbraw/zinc/49/11/32/346491132.db2.gz QUEZDBPXYVDEFI-UHFFFAOYSA-N 0 0 226.042 1.451 10 0 BDAERN [NH3+]C1(c2ccc(C(=O)[O-])cc2OC(F)F)CC1 ZINC000725241815 537981665 /nfs/dbraw/zinc/98/16/65/537981665.db2.gz QWZVGQBRDZXOGH-UHFFFAOYSA-N 0 0 243.209 1.934 10 0 BDAERN Cc1cccc(F)c1NC(=O)[C@@H]1CNC(=O)C1 ZINC000164813167 179111184 /nfs/dbraw/zinc/11/11/84/179111184.db2.gz GDMIVZNJAXQGCT-QMMMGPOBSA-N 0 0 236.246 1.209 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000051988725 179119346 /nfs/dbraw/zinc/11/93/46/179119346.db2.gz PTKOKFWXKIJJBR-RYUDHWBXSA-N 0 0 248.326 1.611 10 0 BDAERN C[C@]1(C2N=NC(=S)N2)CCCS1 ZINC000162604080 346530295 /nfs/dbraw/zinc/53/02/95/346530295.db2.gz LWGSBMIMPSRJPN-SSDOTTSWSA-N 0 0 201.320 1.836 10 0 BDAERN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccccn1 ZINC000192772320 365820214 /nfs/dbraw/zinc/82/02/14/365820214.db2.gz LIYKJHZXUWMFOA-RYUDHWBXSA-N 0 0 242.278 1.533 10 0 BDAERN CC1CCN(Cc2nn(C)cc2C=O)CC1 ZINC000675055028 537982776 /nfs/dbraw/zinc/98/27/76/537982776.db2.gz XWCYVSXUFYQSDH-UHFFFAOYSA-N 0 0 221.304 1.465 10 0 BDAERN O[C@H]1CCC[C@H]1OC1CCC(O)CC1 ZINC000164203564 346595853 /nfs/dbraw/zinc/59/58/53/346595853.db2.gz JASSYJWHZFUAOT-WFBLGPOFSA-N 0 0 200.278 1.220 10 0 BDAERN CC(=O)N1C[C@@]2(C[C@H]3O[C@H]3C2)[C@@H]1C(C)(C)C ZINC000669380050 537984627 /nfs/dbraw/zinc/98/46/27/537984627.db2.gz GVVQNMQAPCGLPZ-SRRSOLGSSA-N 0 0 223.316 1.811 10 0 BDAERN CS(=O)(=O)c1ccc(CO)cc1Cl ZINC000149219807 346597929 /nfs/dbraw/zinc/59/79/29/346597929.db2.gz CPCPAFAFGJDGFD-UHFFFAOYSA-N 0 0 220.677 1.236 10 0 BDAERN C[C@@]1(C(=O)[C@H]2COCCO2)CCCS1 ZINC000164738850 346621764 /nfs/dbraw/zinc/62/17/64/346621764.db2.gz ALDQSZNCZAIUCP-SCZZXKLOSA-N 0 0 216.302 1.257 10 0 BDAERN CC1(C)O[C@H]2OC[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 ZINC000005523155 346622902 /nfs/dbraw/zinc/62/29/02/346622902.db2.gz PITVFGWVJISGEN-JQCXWYLXSA-N 0 0 230.260 1.014 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000035734271 179119934 /nfs/dbraw/zinc/11/99/34/179119934.db2.gz NUKIOLSVLXKVMR-ZYHUDNBSSA-N 0 0 248.326 1.875 10 0 BDAERN Nc1n[nH]cc1CNc1nc(Cl)cs1 ZINC000165330996 346648010 /nfs/dbraw/zinc/64/80/10/346648010.db2.gz SMNFMAJGELKMLP-UHFFFAOYSA-N 0 0 229.696 1.714 10 0 BDAERN Cc1nc(N)n(-c2ccccc2Cl)n1 ZINC000054404546 346713380 /nfs/dbraw/zinc/71/33/80/346713380.db2.gz IVVNENGNGRWNSW-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1n[nH]c(C)c1C(=O)Nc1cccc(C)n1 ZINC000036164638 179141540 /nfs/dbraw/zinc/14/15/40/179141540.db2.gz UXAHFLUUGSHLIO-UHFFFAOYSA-N 0 0 230.271 1.982 10 0 BDAERN Cc1cccc(N[C@@H](CO)[C@@H]2CCOC2)c1 ZINC000038115292 179155195 /nfs/dbraw/zinc/15/51/95/179155195.db2.gz YFPOTKAUHDUYOM-YPMHNXCESA-N 0 0 221.300 1.804 10 0 BDAERN Cc1cccc(N[C@H](C(N)=O)C(C)C)c1 ZINC000041041971 179156281 /nfs/dbraw/zinc/15/62/81/179156281.db2.gz OSTMKRFFLKFQSZ-NSHDSACASA-N 0 0 206.289 1.917 10 0 BDAERN Cc1cccc(N[C@@H]2CC(=O)NC2=O)c1C ZINC000102669331 179154720 /nfs/dbraw/zinc/15/47/20/179154720.db2.gz BZOZMHCKZBNOSG-SNVBAGLBSA-N 0 0 218.256 1.130 10 0 BDAERN Cc1cccc(OCCNC(N)=S)c1 ZINC000041225032 179167927 /nfs/dbraw/zinc/16/79/27/179167927.db2.gz XLWQNPISXSPWNB-UHFFFAOYSA-N 0 0 210.302 1.207 10 0 BDAERN Cn1cc(C(=O)Cc2ccccc2)cn1 ZINC000034588070 347119415 /nfs/dbraw/zinc/11/94/15/347119415.db2.gz JVZLNQGXCSDLGT-UHFFFAOYSA-N 0 0 200.241 1.846 10 0 BDAERN CC[C@]1(C(=O)OC)Cc2ccc(O)cc2O1 ZINC000034519332 347150413 /nfs/dbraw/zinc/15/04/13/347150413.db2.gz CXDFQABEVOSLQN-GFCCVEGCSA-N 0 0 222.240 1.649 10 0 BDAERN Cc1cccc(O[C@@H](C)C(=O)N(C)C)c1N ZINC000035283489 179172729 /nfs/dbraw/zinc/17/27/29/179172729.db2.gz UODTUYRTTBSIII-VIFPVBQESA-N 0 0 222.288 1.433 10 0 BDAERN CCC[C@H](C)C(=O)NC[C@H](N)C(F)(F)F ZINC000669380327 537986827 /nfs/dbraw/zinc/98/68/27/537986827.db2.gz LLZOSHIBIIWZMJ-BQBZGAKWSA-N 0 0 226.242 1.428 10 0 BDAERN CCOC(=O)Oc1ccc(OC)c(N)c1 ZINC000039649509 347193316 /nfs/dbraw/zinc/19/33/16/347193316.db2.gz LFCCMZAIHWROCB-UHFFFAOYSA-N 0 0 211.217 1.813 10 0 BDAERN CCC[C@H](C)C(=O)NC[C@@H](N)C(F)(F)F ZINC000669380332 537987399 /nfs/dbraw/zinc/98/73/99/537987399.db2.gz LLZOSHIBIIWZMJ-NKWVEPMBSA-N 0 0 226.242 1.428 10 0 BDAERN C[C@H](O)c1ccc(Cn2ccnc2)cc1 ZINC000059834933 347229797 /nfs/dbraw/zinc/22/97/97/347229797.db2.gz AXEGPPCQSJEPEG-JTQLQIEISA-N 0 0 202.257 1.985 10 0 BDAERN O=c1[nH]cnc2c1ncn2C1CCCC1 ZINC000017148462 347231693 /nfs/dbraw/zinc/23/16/93/347231693.db2.gz PSZPKVIAEUBJKS-UHFFFAOYSA-N 0 0 204.233 1.235 10 0 BDAERN O=C1OCC[C@]12CCCN2CC(F)(F)F ZINC000186638641 347239070 /nfs/dbraw/zinc/23/90/70/347239070.db2.gz GTOFXECUNLJIMI-MRVPVSSYSA-N 0 0 223.194 1.330 10 0 BDAERN CC(=O)OCC(=O)c1cccc(F)c1C#N ZINC000390267807 347298406 /nfs/dbraw/zinc/29/84/06/347298406.db2.gz QNJQTAZUQAZJOB-UHFFFAOYSA-N 0 0 221.187 1.443 10 0 BDAERN Cc1nc([C@@H](N)c2cccc(C)c2)no1 ZINC000036762294 179200755 /nfs/dbraw/zinc/20/07/55/179200755.db2.gz YSTWXRIICHVMHQ-JTQLQIEISA-N 0 0 203.245 1.735 10 0 BDAERN C[C@@H](CO)N(C)C(=O)OCc1ccccc1 ZINC000159117139 347281208 /nfs/dbraw/zinc/28/12/08/347281208.db2.gz YFPLUTRWBMYJJA-JTQLQIEISA-N 0 0 223.272 1.636 10 0 BDAERN O=C1Nc2cc(Cl)cnc2NC12CC2 ZINC000149572861 347334637 /nfs/dbraw/zinc/33/46/37/347334637.db2.gz JOSSGGRJHKPWRM-UHFFFAOYSA-N 0 0 209.636 1.632 10 0 BDAERN Cc1ncc(C[N@H+]2CCC[C@@H](O)[C@@H]2C)o1 ZINC000628298420 347320320 /nfs/dbraw/zinc/32/03/20/347320320.db2.gz FGPXQAHHDZEOIS-GZMMTYOYSA-N 0 0 210.277 1.328 10 0 BDAERN Nc1nc(Cl)nc([C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000250643870 362814825 /nfs/dbraw/zinc/81/48/25/362814825.db2.gz IQCFCTGTGMNXNB-FPFOFBBKSA-N 0 0 210.668 1.621 10 0 BDAERN Nc1cccc2c1CC[C@H]2NC(=O)C1CC1 ZINC000669380491 537989465 /nfs/dbraw/zinc/98/94/65/537989465.db2.gz OOENWRRFZLYHIG-GFCCVEGCSA-N 0 0 216.284 1.782 10 0 BDAERN O=C([O-])[C@@H]1CCCCC[N@@H+]1[C@H]1CCSC1 ZINC000250815307 362823488 /nfs/dbraw/zinc/82/34/88/362823488.db2.gz FDGYCXVJJYNVSM-UWVGGRQHSA-N 0 0 229.345 1.821 10 0 BDAERN COc1ccc(C(N)=O)nc1OC(F)(F)F ZINC000390643142 347415048 /nfs/dbraw/zinc/41/50/48/347415048.db2.gz LKZRBZNLHKHIRY-UHFFFAOYSA-N 0 0 236.149 1.088 10 0 BDAERN COC(=O)c1cccc2c1NC(=O)CC2 ZINC000200885033 347436644 /nfs/dbraw/zinc/43/66/44/347436644.db2.gz PQVQSJUBMMRNOX-UHFFFAOYSA-N 0 0 205.213 1.358 10 0 BDAERN CC(C)[S@](=O)CCc1ccccc1N ZINC000052919352 167545087 /nfs/dbraw/zinc/54/50/87/167545087.db2.gz RUJNYVAVUHLBKA-AWEZNQCLSA-N 0 0 211.330 1.968 10 0 BDAERN Cc1ccccc1-c1nc(N)cc(=O)[nH]1 ZINC000020594181 179237649 /nfs/dbraw/zinc/23/76/49/179237649.db2.gz ROKVFQUHRFTLKN-UHFFFAOYSA-N 0 0 201.229 1.328 10 0 BDAERN CCOCCCCNC(=O)OC(C)C ZINC000388519670 347442482 /nfs/dbraw/zinc/44/24/82/347442482.db2.gz ZQOCGFQIELVADB-UHFFFAOYSA-N 0 0 203.282 1.938 10 0 BDAERN OC1CCC(Nc2cc(F)ncn2)CC1 ZINC000149956802 347573484 /nfs/dbraw/zinc/57/34/84/347573484.db2.gz UDCGSLZYDGDYGH-UHFFFAOYSA-N 0 0 211.240 1.331 10 0 BDAERN Cc1cnn(CC[NH2+]Cc2nccn2C(C)C)c1 ZINC000591892495 347712477 /nfs/dbraw/zinc/71/24/77/347712477.db2.gz GINCNBKQRFVJDO-UHFFFAOYSA-N 0 0 247.346 1.759 10 0 BDAERN Cc1ccccc1CNN1CCN(C)CC1 ZINC000075423743 179283475 /nfs/dbraw/zinc/28/34/75/179283475.db2.gz HOPQUTLFXMVTAD-UHFFFAOYSA-N 0 0 219.332 1.247 10 0 BDAERN Cc1ccccc1Cc1nc(N)cc(=O)[nH]1 ZINC000044427905 179293525 /nfs/dbraw/zinc/29/35/25/179293525.db2.gz LBJSOXZSCIUCSH-UHFFFAOYSA-N 0 0 215.256 1.251 10 0 BDAERN Cc1ccccc1N1C(=O)NC(=O)[C@H]1C ZINC000205494791 179295655 /nfs/dbraw/zinc/29/56/55/179295655.db2.gz ZXHLHWBISHGPTE-MRVPVSSYSA-N 0 0 204.229 1.440 10 0 BDAERN Cc1ccccc1C[C@H]1CC(=O)NC1=O ZINC000104664422 179291957 /nfs/dbraw/zinc/29/19/57/179291957.db2.gz AEYHRRLCHQDLFB-JTQLQIEISA-N 0 0 203.241 1.200 10 0 BDAERN CCc1cc2nc(C3CC3)nn2c(O)c1 ZINC000725243154 537992390 /nfs/dbraw/zinc/99/23/90/537992390.db2.gz MPIDQMJXVSJQAS-UHFFFAOYSA-N 0 0 203.245 1.875 10 0 BDAERN Cc1ccccc1NC(=O)[C@@H](C)C(N)=S ZINC000044832918 179301557 /nfs/dbraw/zinc/30/15/57/179301557.db2.gz GGXLMGTWWASHKX-QMMMGPOBSA-N 0 0 222.313 1.856 10 0 BDAERN Cc1ccccc1NC(=O)c1nonc1N ZINC000049834389 179303644 /nfs/dbraw/zinc/30/36/44/179303644.db2.gz TWFMPISERGDZNJ-UHFFFAOYSA-N 0 0 218.216 1.213 10 0 BDAERN Cc1ccccc1N[C@@H](C(N)=O)c1cnn(C)c1 ZINC000037942189 179305556 /nfs/dbraw/zinc/30/55/56/179305556.db2.gz OWDUZJHKZPMDAJ-GFCCVEGCSA-N 0 0 244.298 1.367 10 0 BDAERN Cc1ccccc1N[C@H]1CC(=O)N(C)C1=O ZINC000102654986 179307172 /nfs/dbraw/zinc/30/71/72/179307172.db2.gz JMUPHJUGSQFFKI-JTQLQIEISA-N 0 0 218.256 1.164 10 0 BDAERN Cc1ccccc1N[C@H](C)C(=O)N(C)C ZINC000058181493 179306828 /nfs/dbraw/zinc/30/68/28/179306828.db2.gz DEKWAVREMFWDNI-SNVBAGLBSA-N 0 0 206.289 1.884 10 0 BDAERN Cc1ccccc1Oc1ccc(NN)nn1 ZINC000020849424 179313582 /nfs/dbraw/zinc/31/35/82/179313582.db2.gz HOXWNNUALTYBRH-UHFFFAOYSA-N 0 0 216.244 1.863 10 0 BDAERN CC(=O)O[C@H]1C=C[C@@H](OC(=O)C(C)(C)C)C1 ZINC000196460818 347899519 /nfs/dbraw/zinc/89/95/19/347899519.db2.gz RKGKLFUULVIDRP-VHSXEESVSA-N 0 0 226.272 1.836 10 0 BDAERN Cc1ccccc1OCc1nc(N)n[nH]1 ZINC000004227407 179313068 /nfs/dbraw/zinc/31/30/68/179313068.db2.gz WDARQSIGVDXDJC-UHFFFAOYSA-N 0 0 204.233 1.274 10 0 BDAERN CCNS(=O)(=O)C[C@@H]1C[C@@H]2CCCC[C@@H]12 ZINC000669381567 537994748 /nfs/dbraw/zinc/99/47/48/537994748.db2.gz OKQWXPBGFGECNL-GARJFASQSA-N 0 0 231.361 1.752 10 0 BDAERN CC(C)CN(C)c1n[nH]c(=S)n1C ZINC000036865714 347954236 /nfs/dbraw/zinc/95/42/36/347954236.db2.gz QXTSVCJWBPMBSS-UHFFFAOYSA-N 0 0 200.311 1.570 10 0 BDAERN NC(=S)c1c[nH]c2ccccc2c1=O ZINC000036914081 347964105 /nfs/dbraw/zinc/96/41/05/347964105.db2.gz VEZMZNDIISDRCU-UHFFFAOYSA-N 0 0 204.254 1.162 10 0 BDAERN CC(C)(C)OC(=O)[C@@H]1CC[C@@H](CO)C1 ZINC000196704080 347995670 /nfs/dbraw/zinc/99/56/70/347995670.db2.gz LUNDLKGGAIWLSU-RKDXNWHRSA-N 0 0 200.278 1.737 10 0 BDAERN Cc1ccccc1[C@H](C)NC(=O)[C@H]1CCC(=O)N1 ZINC000070731942 179337961 /nfs/dbraw/zinc/33/79/61/179337961.db2.gz TTWSZXBTSWVCFV-CMPLNLGQSA-N 0 0 246.310 1.451 10 0 BDAERN O=C1COCCN1c1ccc(O)cc1Cl ZINC000725243955 537995885 /nfs/dbraw/zinc/99/58/85/537995885.db2.gz FAPFCXOFAYOVAR-UHFFFAOYSA-N 0 0 227.647 1.409 10 0 BDAERN COc1ccc(N2CC(C)=CC2=O)cc1 ZINC000196753140 348021125 /nfs/dbraw/zinc/02/11/25/348021125.db2.gz OHFZAFHJNXSPLV-UHFFFAOYSA-N 0 0 203.241 1.988 10 0 BDAERN OC[C@H]1COc2cccc(Br)c2O1 ZINC000202505903 348022451 /nfs/dbraw/zinc/02/24/51/348022451.db2.gz KZCAZKFODKADRN-LURJTMIESA-N 0 0 245.072 1.581 10 0 BDAERN C[C@@H](O)C(=O)Nc1cc(Cl)ccc1N ZINC000036949390 347978916 /nfs/dbraw/zinc/97/89/16/347978916.db2.gz JEKGUCMGZHMSAI-RXMQYKEDSA-N 0 0 214.652 1.242 10 0 BDAERN Cn1ncc(Br)c1CCCC=O ZINC000196810244 348032614 /nfs/dbraw/zinc/03/26/14/348032614.db2.gz FNFLYESVBAQUNI-UHFFFAOYSA-N 0 0 231.093 1.704 10 0 BDAERN CC[C@@H]1CC[NH2+]C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000616570318 348033392 /nfs/dbraw/zinc/03/33/92/348033392.db2.gz 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/nfs/dbraw/zinc/06/48/26/538064826.db2.gz RBXRYSHRLIGPKE-UHFFFAOYSA-N 0 0 234.259 1.352 10 0 BDAERN COc1ccc(CC(=O)C2OCCO2)cc1 ZINC000098179275 191061470 /nfs/dbraw/zinc/06/14/70/191061470.db2.gz IMDFFZMGKVXCDS-UHFFFAOYSA-N 0 0 222.240 1.180 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCC1CCOCC1 ZINC000104197172 180164039 /nfs/dbraw/zinc/16/40/39/180164039.db2.gz ODSLLRULGLIGRI-UHFFFAOYSA-N 0 0 249.314 1.129 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCC[C@@H]1C ZINC000038095289 180164207 /nfs/dbraw/zinc/16/42/07/180164207.db2.gz WWKUCXIUQBTPBO-QMMMGPOBSA-N 0 0 219.288 1.597 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)CC1CCC1 ZINC000061454039 180164476 /nfs/dbraw/zinc/16/44/76/180164476.db2.gz ZYKRGJINSQIQKM-UHFFFAOYSA-N 0 0 233.315 1.844 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)[C@@H]1CC1(C)C ZINC000725257705 538067912 /nfs/dbraw/zinc/06/79/12/538067912.db2.gz WKPFNAAHVDMIJQ-HLTSFMKQSA-N 0 0 212.289 1.842 10 0 BDAERN CO[C@H](C)C(=O)C1=C(O)CCC2(CC2)C1 ZINC000725257728 538068420 /nfs/dbraw/zinc/06/84/20/538068420.db2.gz 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Cc1nccn1C[C@H]1CCCN1C(=O)N(C)C ZINC000175144836 180267877 /nfs/dbraw/zinc/26/78/77/180267877.db2.gz CVYCXHZARQCQNP-LLVKDONJSA-N 0 0 236.319 1.338 10 0 BDAERN C[C@H](Cn1cc(Br)cn1)C(N)=S ZINC000038054348 350300996 /nfs/dbraw/zinc/30/09/96/350300996.db2.gz JJHOQDKGAIMJTF-RXMQYKEDSA-N 0 0 248.149 1.568 10 0 BDAERN NC(=S)CCn1cc(Br)cn1 ZINC000038054332 350301219 /nfs/dbraw/zinc/30/12/19/350301219.db2.gz GJZQDGZDXZXZFJ-UHFFFAOYSA-N 0 0 234.122 1.322 10 0 BDAERN O=C([O-])[C@@]1([NH+]2CCCCCC2)CCSC1 ZINC000038086340 350304265 /nfs/dbraw/zinc/30/42/65/350304265.db2.gz KAKOTKCJUDUZMA-LLVKDONJSA-N 0 0 229.345 1.823 10 0 BDAERN CC[C@H](C(C)=O)[C@H]1CCS(=O)(=O)C1 ZINC000038085249 350304481 /nfs/dbraw/zinc/30/44/81/350304481.db2.gz SPNSHQKJQMWQTR-DTWKUNHWSA-N 0 0 204.291 1.036 10 0 BDAERN O=Cc1nc(N2CCCC2)nn1CC(F)(F)F ZINC000225245143 350356052 /nfs/dbraw/zinc/35/60/52/350356052.db2.gz GMFWLHAWWPABHN-UHFFFAOYSA-N 0 0 248.208 1.253 10 0 BDAERN Cc1nn(-c2ncccn2)c(C)c1[C@H](C)O ZINC000072415704 180331505 /nfs/dbraw/zinc/33/15/05/180331505.db2.gz WKGBCDWBVWETGV-VIFPVBQESA-N 0 0 218.260 1.332 10 0 BDAERN Cc1nn(C)c(C)c1N[C@H]1CCSC1 ZINC000020134662 180345589 /nfs/dbraw/zinc/34/55/89/180345589.db2.gz VWASRMWJBPUDIA-VIFPVBQESA-N 0 0 211.334 1.954 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1CCCO ZINC000105922172 180347059 /nfs/dbraw/zinc/34/70/59/180347059.db2.gz QUNHXIWJHIUXCV-LBPRGKRZSA-N 0 0 237.347 1.556 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](C(=O)[O-])[NH+]1CCCC1 ZINC000021949357 180347265 /nfs/dbraw/zinc/34/72/65/180347265.db2.gz VVVTZZKIYZMIQN-NSHDSACASA-N 0 0 237.303 1.258 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)N1CC[C@@H]2CCC[C@H]21 ZINC000329115948 180352844 /nfs/dbraw/zinc/35/28/44/180352844.db2.gz SYEOTYUPKNAJDD-VHSXEESVSA-N 0 0 248.330 1.325 10 0 BDAERN Cc1nn(C)c(N(CC2CC2)C(C)C)c1N ZINC000042579608 180353059 /nfs/dbraw/zinc/35/30/59/180353059.db2.gz BQYOAXSASYLQPS-UHFFFAOYSA-N 0 0 222.336 1.936 10 0 BDAERN Cc1nn(C)c(N(CC(C)C)C2CC2)c1CO ZINC000042558128 180353947 /nfs/dbraw/zinc/35/39/47/180353947.db2.gz MDJQVWLTRADBIY-UHFFFAOYSA-N 0 0 237.347 1.846 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)c1ccccc1 ZINC000029208488 180355370 /nfs/dbraw/zinc/35/53/70/180355370.db2.gz QMNDGVGLRAEUAF-UHFFFAOYSA-N 0 0 215.256 1.542 10 0 BDAERN Cc1nn(C)c(N2CC[C@@H](C)C[C@@H]2C)c1N ZINC000051730405 180356343 /nfs/dbraw/zinc/35/63/43/180356343.db2.gz STPYDBJVUODQPY-BDAKNGLRSA-N 0 0 222.336 1.936 10 0 BDAERN Cc1nn(C)c(N[C@H](C)Cn2cccn2)c1N ZINC000042539175 180360495 /nfs/dbraw/zinc/36/04/95/180360495.db2.gz FISMRHPQPMPGOZ-MRVPVSSYSA-N 0 0 234.307 1.008 10 0 BDAERN Cc1nn(C)c(N[C@H](C)Cn2ccnc2)c1N ZINC000049234797 180359802 /nfs/dbraw/zinc/35/98/02/180359802.db2.gz BIZYLSYNPQAQDW-MRVPVSSYSA-N 0 0 234.307 1.008 10 0 BDAERN Cc1nn(C)c2ncc(C(=O)N[C@@H]3C[C@@H]3C)cc12 ZINC000171057303 180363902 /nfs/dbraw/zinc/36/39/02/180363902.db2.gz YUPVPIHXTKQUTI-WRWORJQWSA-N 0 0 244.298 1.415 10 0 BDAERN Cc1nn(C)c2nnc(Nc3ccccc3)nc12 ZINC000169340989 180365500 /nfs/dbraw/zinc/36/55/00/180365500.db2.gz LBOQXFNECWMQQE-UHFFFAOYSA-N 0 0 240.270 1.810 10 0 BDAERN Cc1nn(C)cc1C(=O)N[C@@H](C)C(C)C ZINC000113012564 180371105 /nfs/dbraw/zinc/37/11/05/180371105.db2.gz FHGFHHRHJPBZLN-QMMMGPOBSA-N 0 0 209.293 1.503 10 0 BDAERN COC(=O)c1cc2[nH][nH]c(=O)c2c(F)c1 ZINC000014983817 350441666 /nfs/dbraw/zinc/44/16/66/350441666.db2.gz KPAKQEWFOXCDIS-UHFFFAOYSA-N 0 0 210.164 1.194 10 0 BDAERN CC(C)Cn1cc(-c2noc(CN)n2)cn1 ZINC000409423458 350475084 /nfs/dbraw/zinc/47/50/84/350475084.db2.gz OINUWFDKHUSUDK-UHFFFAOYSA-N 0 0 221.264 1.048 10 0 BDAERN Cc1nn([C@H]2CCCCC[C@H]2O)c(C)c1N ZINC000054600710 180393510 /nfs/dbraw/zinc/39/35/10/180393510.db2.gz LEFXXYADUMXETD-WDEREUQCSA-N 0 0 223.320 1.948 10 0 BDAERN Cc1nn2c(C=O)c(Cl)nc2s1 ZINC000077254544 180393964 /nfs/dbraw/zinc/39/39/64/180393964.db2.gz XUMISDAJKDIZJM-UHFFFAOYSA-N 0 0 201.638 1.565 10 0 BDAERN Cc1nn(CC[NH+]2CCCC2)c(C)c1C(=O)[O-] ZINC000036778092 180389145 /nfs/dbraw/zinc/38/91/45/180389145.db2.gz RPETUEQGZCIWJL-UHFFFAOYSA-N 0 0 237.303 1.294 10 0 BDAERN CCN1C(=S)N=NC1c1csnn1 ZINC000228199936 350533017 /nfs/dbraw/zinc/53/30/17/350533017.db2.gz PSXFEAOELLNMEJ-UHFFFAOYSA-N 0 0 213.291 1.105 10 0 BDAERN Cc1nnc(Br)n1C1CC1 ZINC000075842638 180397943 /nfs/dbraw/zinc/39/79/43/180397943.db2.gz UBPUZDJKWBJXAE-UHFFFAOYSA-N 0 0 202.055 1.684 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1[C@@H]1CCOC1 ZINC000725266423 538095323 /nfs/dbraw/zinc/09/53/23/538095323.db2.gz WOSXSGPNKUXRQE-SSDOTTSWSA-N 0 0 239.275 1.264 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCC(F)(F)C1 ZINC000725266504 538094738 /nfs/dbraw/zinc/09/47/38/538094738.db2.gz FVHZKVVLVLQUOW-ZCFIWIBFSA-N 0 0 245.229 1.884 10 0 BDAERN C[C@@H](O)CNc1nc(Cl)ccc1N ZINC000228440480 350542830 /nfs/dbraw/zinc/54/28/30/350542830.db2.gz UDSXWVJRUUYRCX-RXMQYKEDSA-N 0 0 201.657 1.110 10 0 BDAERN O=C(CSCCO)Cc1ccccc1F ZINC000037352920 362966734 /nfs/dbraw/zinc/96/67/34/362966734.db2.gz NDLFKNINCVRTEO-UHFFFAOYSA-N 0 0 228.288 1.663 10 0 BDAERN Cc1nnc(COc2ccc3c(c2)OC[C@H]3O)o1 ZINC000062805666 180416284 /nfs/dbraw/zinc/41/62/84/180416284.db2.gz IUEIJBLHYXBMOM-SNVBAGLBSA-N 0 0 248.238 1.383 10 0 BDAERN Cc1nnc(N2CCS[C@@H](C)C2)s1 ZINC000077217522 180425865 /nfs/dbraw/zinc/42/58/65/180425865.db2.gz QFDUJKZAMOHUDC-LURJTMIESA-N 0 0 215.347 1.788 10 0 BDAERN Cc1nnc(N2CC[C@H]3O[C@@H](C)C[C@H]3C2)s1 ZINC000096066469 180427848 /nfs/dbraw/zinc/42/78/48/180427848.db2.gz MNUCKKBNVVLIML-UJNFCWOMSA-N 0 0 239.344 1.850 10 0 BDAERN Cc1nnc(NC(=O)[C@H]2CCCO[C@H]2C)s1 ZINC000189222449 180431997 /nfs/dbraw/zinc/43/19/97/180431997.db2.gz UEIBMTZJXMFXQP-XPUUQOCRSA-N 0 0 241.316 1.600 10 0 BDAERN S=C1N=NC(N[C@@H]2CCSC2)S1 ZINC000231358501 350617629 /nfs/dbraw/zinc/61/76/29/350617629.db2.gz LHWKSXMVPPOHQG-SCSAIBSYSA-N 0 0 219.360 1.744 10 0 BDAERN CNC(=O)CNc1cccc2ccncc21 ZINC000309502079 350615457 /nfs/dbraw/zinc/61/54/57/350615457.db2.gz BDIONRWOESYJGA-UHFFFAOYSA-N 0 0 215.256 1.393 10 0 BDAERN CC(C)(C)[C@H]1COCCCN1S(C)(=O)=O ZINC000616597747 350653301 /nfs/dbraw/zinc/65/33/01/350653301.db2.gz RQUDCSNOVSWMCJ-SECBINFHSA-N 0 0 235.349 1.083 10 0 BDAERN Cc1noc(C)c1CNC(=O)N[C@H]1C[C@@H]1C ZINC000075979899 180472316 /nfs/dbraw/zinc/47/23/16/180472316.db2.gz PANLUYNHBHAMMN-WKEGUHRASA-N 0 0 223.276 1.499 10 0 BDAERN C[C@H](Nc1ccc(C(N)=O)cc1)[C@H]1CCOC1 ZINC000163748979 191118777 /nfs/dbraw/zinc/11/87/77/191118777.db2.gz UQFVKOMMDXVRGX-ONGXEEELSA-N 0 0 234.299 1.622 10 0 BDAERN CC(=O)Nc1ccccc1[C@H]1COCCN1C ZINC000616601813 350786880 /nfs/dbraw/zinc/78/68/80/350786880.db2.gz PPBBSUUMHDSEEW-CYBMUJFWSA-N 0 0 234.299 1.648 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1ccno1 ZINC000616607012 350799094 /nfs/dbraw/zinc/79/90/94/350799094.db2.gz OKLGXNIJWZWABH-QMMMGPOBSA-N 0 0 210.233 1.968 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1nc[nH]n1 ZINC000616606927 350799501 /nfs/dbraw/zinc/79/95/01/350799501.db2.gz MJFUCPMDUAMDJF-ZETCQYMHSA-N 0 0 210.237 1.098 10 0 BDAERN C[C@H]1CNc2c(N)cc(Cl)cc2C(=O)N1 ZINC000005920855 191122645 /nfs/dbraw/zinc/12/26/45/191122645.db2.gz XAYVPVXNCLBICV-YFKPBYRVSA-N 0 0 225.679 1.466 10 0 BDAERN COC(=O)N1CC[C@H](c2cccc(CCO)c2)C1 ZINC000616609805 350805327 /nfs/dbraw/zinc/80/53/27/350805327.db2.gz CBDRWIXUVFOHCU-ZDUSSCGKSA-N 0 0 249.310 1.777 10 0 BDAERN NC(=O)N1CCC[C@H]1c1cccc(N)c1 ZINC000616610517 350806466 /nfs/dbraw/zinc/80/64/66/350806466.db2.gz RXJYSGFNDXYPIP-JTQLQIEISA-N 0 0 205.261 1.484 10 0 BDAERN O=S(=O)(c1ccccc1)N1CCC[C@H]1F ZINC000616610797 350807213 /nfs/dbraw/zinc/80/72/13/350807213.db2.gz WPLJGWRLZQOILA-JTQLQIEISA-N 0 0 229.276 1.767 10 0 BDAERN NC(=O)N1CCC[C@H]1c1cccc2nnccc21 ZINC000616609903 350807994 /nfs/dbraw/zinc/80/79/94/350807994.db2.gz IWAOPYBLDZDYMH-LBPRGKRZSA-N 0 0 242.282 1.845 10 0 BDAERN COC(=O)N1CC[C@H](c2ncccn2)C1 ZINC000616610324 350808458 /nfs/dbraw/zinc/80/84/58/350808458.db2.gz NMWDMJLFFHGNKF-QMMMGPOBSA-N 0 0 207.233 1.032 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1ccc(N)cc1 ZINC000616614245 350830292 /nfs/dbraw/zinc/83/02/92/350830292.db2.gz 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Cc1nnc(S[C@H]2CCCC[C@H]2O)o1 ZINC000055352219 369200172 /nfs/dbraw/zinc/20/01/72/369200172.db2.gz NXGHICZXNCSRGW-SFYZADRCSA-N 0 0 214.290 1.774 10 0 BDAERN COC(=O)Cc1[nH]nc2ccc(Cl)cc21 ZINC000082058490 370950471 /nfs/dbraw/zinc/95/04/71/370950471.db2.gz PVRJPVWKEGXVCW-UHFFFAOYSA-N 0 0 224.647 1.932 10 0 BDAERN CC(C)c1cc(C(=O)[O-])cc(N(C)C)[nH+]1 ZINC000106890242 369215908 /nfs/dbraw/zinc/21/59/08/369215908.db2.gz GNWBOANDTJNBOZ-UHFFFAOYSA-N 0 0 208.261 1.969 10 0 BDAERN CCOCCN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250474883 369532861 /nfs/dbraw/zinc/53/28/61/369532861.db2.gz DMYSZRVDDBZWQF-JGPRNRPPSA-N 0 0 211.305 1.527 10 0 BDAERN CCOC(=O)c1coc(N[C@H]2C[C@@H]2C)n1 ZINC000165887681 203385972 /nfs/dbraw/zinc/38/59/72/203385972.db2.gz DCWYOAIUQFKEEE-BQBZGAKWSA-N 0 0 210.233 1.672 10 0 BDAERN Clc1ncnc2c(Cl)ncnc12 ZINC000118077188 370991128 /nfs/dbraw/zinc/99/11/28/370991128.db2.gz DQJRFVLACBXETO-UHFFFAOYSA-N 0 0 201.016 1.727 10 0 BDAERN CCC[C@H](C)NC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000073436482 369603467 /nfs/dbraw/zinc/60/34/67/369603467.db2.gz BYDFLRCTAGRQPS-DCAQKATOSA-N 0 0 228.336 1.635 10 0 BDAERN CCc1nc(N)nc(NCCc2ccccc2)n1 ZINC000306079452 369846394 /nfs/dbraw/zinc/84/63/94/369846394.db2.gz HPPDGKQFHNXFMT-UHFFFAOYSA-N 0 0 243.314 1.671 10 0 BDAERN O=C(Cc1ccc(F)cc1)NC1CC(CO)C1 ZINC000620890238 370045439 /nfs/dbraw/zinc/04/54/39/370045439.db2.gz CRCTTWGVBPJRTB-UHFFFAOYSA-N 0 0 237.274 1.255 10 0 BDAERN NC(=O)c1cc(Br)ncc1F ZINC000307513272 370003059 /nfs/dbraw/zinc/00/30/59/370003059.db2.gz FNATWZQSDZHVQN-UHFFFAOYSA-N 0 0 219.013 1.082 10 0 BDAERN O=C(NC1CC(CO)C1)c1ccccc1F ZINC000620890682 370046760 /nfs/dbraw/zinc/04/67/60/370046760.db2.gz MVJDBJFNKBPTPP-UHFFFAOYSA-N 0 0 223.247 1.326 10 0 BDAERN Cc1ccsc1C(=O)NC1CC(CO)C1 ZINC000620891077 370046925 /nfs/dbraw/zinc/04/69/25/370046925.db2.gz ZCURJJWJTHLMHV-UHFFFAOYSA-N 0 0 225.313 1.557 10 0 BDAERN O=C(NC1CC(CO)C1)c1c(F)cccc1F ZINC000620887251 370042779 /nfs/dbraw/zinc/04/27/79/370042779.db2.gz 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CC(C)SCC(=O)NC[C@H]1CCCC[C@H]1O ZINC000082992086 371058498 /nfs/dbraw/zinc/05/84/98/371058498.db2.gz ZKUJZHNGUBIPIS-GHMZBOCLSA-N 0 0 245.388 1.795 10 0 BDAERN NNCCc1ccc(C(F)(F)F)cc1 ZINC000050518264 181516738 /nfs/dbraw/zinc/51/67/38/181516738.db2.gz WVQCXPZFELOKHB-UHFFFAOYSA-N 0 0 204.195 1.711 10 0 BDAERN NS(=O)(=O)c1c(Cl)cccc1OC1CC1 ZINC000095720820 181530899 /nfs/dbraw/zinc/53/08/99/181530899.db2.gz GHJAUIGWIGAVPH-UHFFFAOYSA-N 0 0 247.703 1.529 10 0 BDAERN [NH3+][C@@H](Cc1ccccc1OC(F)F)C(=O)[O-] ZINC000019511639 181558954 /nfs/dbraw/zinc/55/89/54/181558954.db2.gz BKVQCKOCBSJQSZ-ZETCQYMHSA-N 0 0 231.198 1.242 10 0 BDAERN [NH3+][C@H](C(=O)[O-])c1c(F)cc(Cl)cc1F ZINC000072196302 181608303 /nfs/dbraw/zinc/60/83/03/181608303.db2.gz MJFAOXDGLRBRAV-ZETCQYMHSA-N 0 0 221.590 1.703 10 0 BDAERN Cc1cccc(O)c1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000624044513 371270880 /nfs/dbraw/zinc/27/08/80/371270880.db2.gz QKTNIFWGRWDHGP-CMPLNLGQSA-N 0 0 249.310 1.998 10 0 BDAERN Nc1cc(CSc2nccc(=O)[nH]2)ccc1O ZINC000037285851 181682583 /nfs/dbraw/zinc/68/25/83/181682583.db2.gz STOXDLSGSAODBF-UHFFFAOYSA-N 0 0 249.295 1.762 10 0 BDAERN Nc1cc(F)ccc1NC(=O)Cn1cccn1 ZINC000022211634 181686485 /nfs/dbraw/zinc/68/64/85/181686485.db2.gz ROOXSUIXBKSNJP-UHFFFAOYSA-N 0 0 234.234 1.243 10 0 BDAERN Nc1cc(F)ccc1NC(=O)C1CCOCC1 ZINC000061670959 181686643 /nfs/dbraw/zinc/68/66/43/181686643.db2.gz HBCLNISJNNJFHR-UHFFFAOYSA-N 0 0 238.262 1.773 10 0 BDAERN Nc1cc(N)cc(C(=O)NC[C@H]2CCCCO2)c1 ZINC000042811487 181688078 /nfs/dbraw/zinc/68/80/78/181688078.db2.gz HZDDPYSNDHFVSV-GFCCVEGCSA-N 0 0 249.314 1.150 10 0 BDAERN Nc1cc2c(cc1NCc1cn[nH]c1)OCCO2 ZINC000058937986 181692181 /nfs/dbraw/zinc/69/21/81/181692181.db2.gz YVIFXZBAZAXJFF-UHFFFAOYSA-N 0 0 246.270 1.375 10 0 BDAERN Nc1ccc(=O)n(CC(=O)Nc2ccccc2)c1 ZINC000019269614 181698974 /nfs/dbraw/zinc/69/89/74/181698974.db2.gz LKAQUTKHFVCFCB-UHFFFAOYSA-N 0 0 243.266 1.069 10 0 BDAERN Nc1ccc(C(=O)NCCC2CCCCC2)nn1 ZINC000050705125 181700761 /nfs/dbraw/zinc/70/07/61/181700761.db2.gz ONEQNLZVOOUIFY-UHFFFAOYSA-N 0 0 248.330 1.759 10 0 BDAERN Nc1ccc(F)cc1C(=O)NCc1cn[nH]c1 ZINC000038006543 181711575 /nfs/dbraw/zinc/71/15/75/181711575.db2.gz XFIYAFKNLZTOJT-UHFFFAOYSA-N 0 0 234.234 1.061 10 0 BDAERN Nc1cccc(OCCCn2ccc(=O)cc2)c1 ZINC000057878676 181747347 /nfs/dbraw/zinc/74/73/47/181747347.db2.gz CKKXDKYXEXWLQD-UHFFFAOYSA-N 0 0 244.294 1.900 10 0 BDAERN Nc1cccc(F)c1C(=O)OCC1CC1 ZINC000040396828 181745288 /nfs/dbraw/zinc/74/52/88/181745288.db2.gz MGVPLOGNQZTZKZ-UHFFFAOYSA-N 0 0 209.220 1.975 10 0 BDAERN Nc1cccc(NC(=O)[C@@H]2CCCOC2)c1 ZINC000062192564 181746363 /nfs/dbraw/zinc/74/63/63/181746363.db2.gz JDLWEYCXTMYJML-SECBINFHSA-N 0 0 220.272 1.634 10 0 BDAERN CNC(=O)CNc1cncc(Br)c1 ZINC000157349817 371544046 /nfs/dbraw/zinc/54/40/46/371544046.db2.gz FFRWMXAEYQZPNA-UHFFFAOYSA-N 0 0 244.092 1.002 10 0 BDAERN COC(=O)[C@]1(C(C)C)O[C@]12CCO[C@@H]2C ZINC000226413694 371664421 /nfs/dbraw/zinc/66/44/21/371664421.db2.gz 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ZINC000075947702 181794458 /nfs/dbraw/zinc/79/44/58/181794458.db2.gz AEGFJYRIQLXSJY-UHFFFAOYSA-N 0 0 225.255 1.457 10 0 BDAERN C[C@]1(c2nnc(N)s2)CCCS1 ZINC000162602700 371728078 /nfs/dbraw/zinc/72/80/78/371728078.db2.gz OBRCHTZPVHMLNU-SSDOTTSWSA-N 0 0 201.320 1.863 10 0 BDAERN Nc1csc([C@@H]2CSCCO2)n1 ZINC000131822946 371686937 /nfs/dbraw/zinc/68/69/37/371686937.db2.gz XGJZUKAZLOJRCS-YFKPBYRVSA-N 0 0 202.304 1.530 10 0 BDAERN Nc1sc2c(c1-c1ncno1)CCC2 ZINC000226567301 371697992 /nfs/dbraw/zinc/69/79/92/371697992.db2.gz KHOQSCLAMBNDQJ-UHFFFAOYSA-N 0 0 207.258 1.869 10 0 BDAERN COCC(=O)c1cc(N)ccc1Br ZINC000226804614 371747872 /nfs/dbraw/zinc/74/78/72/371747872.db2.gz HVZSEVRODLJWTM-UHFFFAOYSA-N 0 0 244.088 1.860 10 0 BDAERN C[C@@H]1[C@H](C)Oc2c(Cl)ncnc2N1C ZINC000132197895 371763021 /nfs/dbraw/zinc/76/30/21/371763021.db2.gz PBISMLJTPZLAKL-RITPCOANSA-N 0 0 213.668 1.736 10 0 BDAERN Nc1ncccc1C(=O)NCc1ccco1 ZINC000050201068 181801942 /nfs/dbraw/zinc/80/19/42/181801942.db2.gz LSDFOJYCEHVJRZ-UHFFFAOYSA-N 0 0 217.228 1.187 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@H]1C=CCCC1 ZINC000132432519 371820713 /nfs/dbraw/zinc/82/07/13/371820713.db2.gz QMNMNSZQSRALCL-GARJFASQSA-N 0 0 224.304 1.572 10 0 BDAERN Nc1nnc2ccc(-c3ccccc3)nn12 ZINC000075843738 181814885 /nfs/dbraw/zinc/81/48/85/181814885.db2.gz AWTKWVWWYCBKIW-UHFFFAOYSA-N 0 0 211.228 1.374 10 0 BDAERN Nc1sc(CO)nc1-c1ccccc1 ZINC000083344686 181821001 /nfs/dbraw/zinc/82/10/01/181821001.db2.gz VOISDJAVNMYZPD-UHFFFAOYSA-N 0 0 206.270 1.885 10 0 BDAERN [NH3+]/C(=C/c1cccc2c1OCC2)C(=O)[O-] ZINC000132550704 371859590 /nfs/dbraw/zinc/85/95/90/371859590.db2.gz XORLRSFYYZBSQZ-RMKNXTFCSA-N 0 0 205.213 1.006 10 0 BDAERN O[C@@H](CNc1ccnc(Cl)n1)C(F)F ZINC000230148893 371860345 /nfs/dbraw/zinc/86/03/45/371860345.db2.gz MCLNZZIPOWKNOY-BYPYZUCNSA-N 0 0 223.610 1.168 10 0 BDAERN Cc1ccc([C@@H]2C[S@](=O)[C@@H](C)CN2)s1 ZINC000227536948 371885753 /nfs/dbraw/zinc/88/57/53/371885753.db2.gz TUKYQHDTCIYENL-FZNYLWTLSA-N 0 0 229.370 1.838 10 0 BDAERN C[C@@H](O)CN(C)c1cc(N)cc(Cl)n1 ZINC000227536469 371886085 /nfs/dbraw/zinc/88/60/85/371886085.db2.gz SRWXTDBQUIVNNQ-ZCFIWIBFSA-N 0 0 215.684 1.134 10 0 BDAERN O=C(N[C@H]1CCCC[C@@H]1CO)C(F)(F)F ZINC000230182025 371866133 /nfs/dbraw/zinc/86/61/33/371866133.db2.gz OWEOISVCOZEMMW-RQJHMYQMSA-N 0 0 225.210 1.216 10 0 BDAERN O=C1CC[S@](=O)c2cccc(F)c2N1 ZINC000162879383 371873354 /nfs/dbraw/zinc/87/33/54/371873354.db2.gz YEMFRUSBJAGESS-CQSZACIVSA-N 0 0 213.233 1.276 10 0 BDAERN O=S1(=O)CCNc2c(Cl)cccc21 ZINC000162915722 371883685 /nfs/dbraw/zinc/88/36/85/371883685.db2.gz VKIISYSSHGJAPE-UHFFFAOYSA-N 0 0 217.677 1.539 10 0 BDAERN Cc1sccc1C(=O)c1cnn(C)c1N ZINC000227773108 371935601 /nfs/dbraw/zinc/93/56/01/371935601.db2.gz XFORZMQMYRNXBH-UHFFFAOYSA-N 0 0 221.285 1.603 10 0 BDAERN C[C@H]1CCN(C(=O)CC(=O)N(C)C)C[C@H](C)C1 ZINC000163000915 371907759 /nfs/dbraw/zinc/90/77/59/371907759.db2.gz FQXXBHOJXCTMEF-WDEREUQCSA-N 0 0 240.347 1.359 10 0 BDAERN CO[C@@H]1C(=O)C[C@H]1OC1CCC(C)CC1 ZINC000132736724 371909485 /nfs/dbraw/zinc/90/94/85/371909485.db2.gz BJDPGVUROCUKHP-ALWXLRNYSA-N 0 0 212.289 1.938 10 0 BDAERN C[C@@](O)(CO)c1ccc(F)c(Br)c1 ZINC000132783544 371921712 /nfs/dbraw/zinc/92/17/12/371921712.db2.gz WOXDORPBHSGSOD-SECBINFHSA-N 0 0 249.079 1.788 10 0 BDAERN OC[C@@H](O)c1ccc(Br)cc1F ZINC000132797136 371923823 /nfs/dbraw/zinc/92/38/23/371923823.db2.gz CUNKZYRHTPFUML-MRVPVSSYSA-N 0 0 235.052 1.614 10 0 BDAERN OC[C@@](O)(c1ccc(Cl)cc1)C1CC1 ZINC000132837181 371933049 /nfs/dbraw/zinc/93/30/49/371933049.db2.gz UVIYZCOSDSKMQC-NSHDSACASA-N 0 0 212.676 1.930 10 0 BDAERN NC(=S)c1ncccc1Br ZINC000133013290 371967949 /nfs/dbraw/zinc/96/79/49/371967949.db2.gz RVSIBJIVOFWJRC-UHFFFAOYSA-N 0 0 217.091 1.478 10 0 BDAERN Nc1nc(-c2ccc(Br)cn2)no1 ZINC000133014695 371969315 /nfs/dbraw/zinc/96/93/15/371969315.db2.gz MZFYZSQMDBZPLY-UHFFFAOYSA-N 0 0 241.048 1.476 10 0 BDAERN NC(=O)[C@@H](O)c1sccc1Br ZINC000228016149 371976281 /nfs/dbraw/zinc/97/62/81/371976281.db2.gz IYZUVIWDQKCZBD-BYPYZUCNSA-N 0 0 236.090 1.029 10 0 BDAERN COC(C)(C)c1nnc(Br)o1 ZINC000230953746 371977359 /nfs/dbraw/zinc/97/73/59/371977359.db2.gz KGTDNOIKVSGFBT-UHFFFAOYSA-N 0 0 221.054 1.714 10 0 BDAERN CCc1nc2c(OC)cccn2c1C=O ZINC000228027334 371977558 /nfs/dbraw/zinc/97/75/58/371977558.db2.gz KRPLCFOQPUZXGG-UHFFFAOYSA-N 0 0 204.229 1.718 10 0 BDAERN CCN1C(=S)N=NC1c1cscn1 ZINC000228198953 372002408 /nfs/dbraw/zinc/00/24/08/372002408.db2.gz SBGDNSMGOQEHGY-UHFFFAOYSA-N 0 0 212.303 1.710 10 0 BDAERN CCN1C(=S)N=NC1[C@@H]1CCO[C@@H]1C ZINC000228199159 372002719 /nfs/dbraw/zinc/00/27/19/372002719.db2.gz HXCFRNRINUBFAH-RNFRBKRXSA-N 0 0 213.306 1.479 10 0 BDAERN CC(C)[C@@H](Nc1cc(Cl)ncn1)C(N)=O ZINC000231059019 371988655 /nfs/dbraw/zinc/98/86/55/371988655.db2.gz SLDSKHJHGLAOAS-MRVPVSSYSA-N 0 0 228.683 1.052 10 0 BDAERN CSc1ccccc1N[C@@H](C)C(N)=O ZINC000217701117 371998625 /nfs/dbraw/zinc/99/86/25/371998625.db2.gz BZPGDPWVEXRABS-ZETCQYMHSA-N 0 0 210.302 1.694 10 0 BDAERN COC(=O)Nc1n[nH]cc1Br ZINC000306218085 372000097 /nfs/dbraw/zinc/00/00/97/372000097.db2.gz KTPICSUALSJJOH-UHFFFAOYSA-N 0 0 220.026 1.351 10 0 BDAERN C[C@H]1SCCS[C@H]1c1nccc(N)n1 ZINC000228178675 372000535 /nfs/dbraw/zinc/00/05/35/372000535.db2.gz RBVRFMCXTUHQGB-HTRCEHHLSA-N 0 0 227.358 1.968 10 0 BDAERN CCNC(=S)N[C@@H]1CCC[C@H]1SC ZINC000227860732 371949479 /nfs/dbraw/zinc/94/94/79/371949479.db2.gz DYALRLPMQGYXHX-HTQZYQBOSA-N 0 0 218.391 1.755 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)NCC1(C2CC2)CC1 ZINC000133274567 372017023 /nfs/dbraw/zinc/01/70/23/372017023.db2.gz PPHYDNNGQIEUGS-MWLCHTKSSA-N 0 0 238.331 1.653 10 0 BDAERN CC1N=NC(=S)N1[C@H]1CCSC1 ZINC000231358584 372020468 /nfs/dbraw/zinc/02/04/68/372020468.db2.gz LLODQCRUNRJBLZ-LURJTMIESA-N 0 0 201.320 1.553 10 0 BDAERN Nc1ccc(Cl)nc1NC1CC(O)C1 ZINC000228447152 372029129 /nfs/dbraw/zinc/02/91/29/372029129.db2.gz YIUVZKFXUVHBCX-UHFFFAOYSA-N 0 0 213.668 1.252 10 0 BDAERN Cc1occc1C(=O)Cc1nccn1C ZINC000163735160 372044306 /nfs/dbraw/zinc/04/43/06/372044306.db2.gz NRXZHMFGQQIMEK-UHFFFAOYSA-N 0 0 204.229 1.747 10 0 BDAERN CCONC(=O)c1cnccc1Cl ZINC000231209899 372004455 /nfs/dbraw/zinc/00/44/55/372004455.db2.gz YGZCWBLDXRHYIO-UHFFFAOYSA-N 0 0 200.625 1.416 10 0 BDAERN CCCN1C(=S)N=NC1c1cc[nH]n1 ZINC000228203069 372004907 /nfs/dbraw/zinc/00/49/07/372004907.db2.gz GMMPJBFOILGTTC-UHFFFAOYSA-N 0 0 209.278 1.367 10 0 BDAERN CC[C@@H](C)[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000133224406 372009428 /nfs/dbraw/zinc/00/94/28/372009428.db2.gz AOTIDDMBXRLVRG-BXKDBHETSA-N 0 0 247.294 1.690 10 0 BDAERN Cc1nccc(C(=O)C[C@H]2CCOC2)n1 ZINC000307266446 372106164 /nfs/dbraw/zinc/10/61/64/372106164.db2.gz CWDLQSXLYUZUMH-SECBINFHSA-N 0 0 206.245 1.394 10 0 BDAERN Cc1c[nH]c(=S)n1[C@@H](C)C[S@@](C)=O ZINC000229029857 372109063 /nfs/dbraw/zinc/10/90/63/372109063.db2.gz COKGWOLRVYDHFV-WPPNPWJKSA-N 0 0 218.347 1.420 10 0 BDAERN COc1ncc(Br)cc1C(N)=S ZINC000218158494 372071098 /nfs/dbraw/zinc/07/10/98/372071098.db2.gz KFELYZUKQZOJQB-UHFFFAOYSA-N 0 0 247.117 1.487 10 0 BDAERN CC[C@@]1(C)CCO[C@@H](CC(=O)[O-])C[NH2+]1 ZINC000228787401 372080381 /nfs/dbraw/zinc/08/03/81/372080381.db2.gz LPWPPPPEALQVIY-WPRPVWTQSA-N 0 0 201.266 1.008 10 0 BDAERN CC1(C)Cn2cc(Br)cc2C(=O)N1 ZINC000307104369 372086284 /nfs/dbraw/zinc/08/62/84/372086284.db2.gz BDPPKOKTVGYHKV-UHFFFAOYSA-N 0 0 243.104 1.773 10 0 BDAERN Cn1cnnc1C(=O)c1ccc(Cl)cn1 ZINC000307235953 372100794 /nfs/dbraw/zinc/10/07/94/372100794.db2.gz FZDBXTATNNKWMP-UHFFFAOYSA-N 0 0 222.635 1.095 10 0 BDAERN OC[C@H]1C[C@H]1Nc1ncccc1Br ZINC000307613276 372131947 /nfs/dbraw/zinc/13/19/47/372131947.db2.gz JJJYDZCRNCMIMR-HTRCEHHLSA-N 0 0 243.104 1.637 10 0 BDAERN COCc1nc(CNC[C@H]2CCCO2)cs1 ZINC000164410530 372148039 /nfs/dbraw/zinc/14/80/39/372148039.db2.gz LQWRJMGMDGJVKF-SNVBAGLBSA-N 0 0 242.344 1.558 10 0 BDAERN CS[C@H]1CCCC[C@H]1NC(=O)N(C)C ZINC000218855801 372161417 /nfs/dbraw/zinc/16/14/17/372161417.db2.gz ZNEYJDWUPAXRLS-BDAKNGLRSA-N 0 0 216.350 1.932 10 0 BDAERN C[C@H](NN)c1ncc(Cl)cc1Cl ZINC000229536952 372161736 /nfs/dbraw/zinc/16/17/36/372161736.db2.gz QEMHACGBWGMQFT-BYPYZUCNSA-N 0 0 206.076 1.913 10 0 BDAERN Cc1ccc(CNN)c(Br)c1 ZINC000134181875 372173989 /nfs/dbraw/zinc/17/39/89/372173989.db2.gz LEYRPTXZQSAUJE-UHFFFAOYSA-N 0 0 215.094 1.721 10 0 BDAERN Cc1ncsc1CC[C@@H]1CCNC1=O ZINC000133889682 372126789 /nfs/dbraw/zinc/12/67/89/372126789.db2.gz PLBJWNIIWYVBJY-MRVPVSSYSA-N 0 0 210.302 1.520 10 0 BDAERN CC(C)=C[C@@H](O)c1c(Br)nnn1C ZINC000307584687 372130296 /nfs/dbraw/zinc/13/02/96/372130296.db2.gz JFBGPNXACRBCMI-ZCFIWIBFSA-N 0 0 246.108 1.577 10 0 BDAERN O=C1CCCN(c2nc(C3CC3)ns2)C1 ZINC000134229788 372184954 /nfs/dbraw/zinc/18/49/54/372184954.db2.gz WPQLATNAHPUMNF-UHFFFAOYSA-N 0 0 223.301 1.585 10 0 BDAERN NN[C@@H](C1CCOCC1)C(F)(F)Cl ZINC000229806588 372196665 /nfs/dbraw/zinc/19/66/65/372196665.db2.gz XQSCAKYCTGJWII-LURJTMIESA-N 0 0 214.643 1.077 10 0 BDAERN Cc1nc(C[C@@]2(C)CCC(=O)N2)cs1 ZINC000134332366 372198263 /nfs/dbraw/zinc/19/82/63/372198263.db2.gz BCGZNUPZLYGASC-SNVBAGLBSA-N 0 0 210.302 1.663 10 0 BDAERN COC[C@H](C)C(=O)N(C)[C@@H](C)CCSC ZINC000134391882 372203290 /nfs/dbraw/zinc/20/32/90/372203290.db2.gz HEGUYVBMXBBMPJ-UWVGGRQHSA-N 0 0 233.377 1.869 10 0 BDAERN CCC(=O)N1CCCC[C@@H]1C(=O)N[C@@H]1C[C@@H]1C ZINC000171049727 372275072 /nfs/dbraw/zinc/27/50/72/372275072.db2.gz IUGNLFLAEXTGSN-HBNTYKKESA-N 0 0 238.331 1.302 10 0 BDAERN NCc1nnc(SCc2ccccc2F)o1 ZINC000008039315 372281796 /nfs/dbraw/zinc/28/17/96/372281796.db2.gz VDSUKVQWQVKGPN-UHFFFAOYSA-N 0 0 239.275 1.960 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1c1ccc2nccnc2n1 ZINC000631433651 372362524 /nfs/dbraw/zinc/36/25/24/372362524.db2.gz IWWYFZQWPYKUSW-NXEZZACHSA-N 0 0 244.298 1.374 10 0 BDAERN CC(C)c1nccnc1N[C@H]1C[C@@H](C)O[C@H]1C ZINC000631465908 372379621 /nfs/dbraw/zinc/37/96/21/372379621.db2.gz SZTCOKQAMVAXKM-VWYCJHECSA-N 0 0 235.331 2.000 10 0 BDAERN O=C(CCCn1cncn1)c1ccccc1 ZINC000001460677 181915259 /nfs/dbraw/zinc/91/52/59/181915259.db2.gz ZVEKGCQIQURBTR-UHFFFAOYSA-N 0 0 215.256 1.941 10 0 BDAERN CC[C@H]1N[C@H](C)C(=O)N1CC(F)(F)F ZINC000140240324 372533859 /nfs/dbraw/zinc/53/38/59/372533859.db2.gz LYXGNJNCZLJNNY-RITPCOANSA-N 0 0 210.199 1.105 10 0 BDAERN COC[C@H](C)C(=O)N1CCC[C@@H](C)CC1 ZINC000171463823 372604642 /nfs/dbraw/zinc/60/46/42/372604642.db2.gz QWJPGTHXRWMTFE-MNOVXSKESA-N 0 0 213.321 1.918 10 0 BDAERN COC[C@@H](C)C(=O)NC[C@H]1Cc2ccccc21 ZINC000171531522 372683043 /nfs/dbraw/zinc/68/30/43/372683043.db2.gz ZKOWWOABNQSKGA-ZYHUDNBSSA-N 0 0 233.311 1.725 10 0 BDAERN C[C@H](OCC1CC1)C(=O)N1CCS[C@@H](C)C1 ZINC000171564846 372694931 /nfs/dbraw/zinc/69/49/31/372694931.db2.gz DAVLHGQUILJYLZ-UWVGGRQHSA-N 0 0 243.372 1.765 10 0 BDAERN CCc1nnc(CN2CCS[C@@H](C)C2)o1 ZINC000171695373 372736911 /nfs/dbraw/zinc/73/69/11/372736911.db2.gz DJTCCLGARZCQFY-QMMMGPOBSA-N 0 0 227.333 1.569 10 0 BDAERN CCOC(C)(C)C(=O)N[C@@H]1CCO[C@H]1C ZINC000632204525 372805522 /nfs/dbraw/zinc/80/55/22/372805522.db2.gz CFVZYCUAPXSJMP-DTWKUNHWSA-N 0 0 215.293 1.095 10 0 BDAERN O=C(COc1cccc(O)c1)N1CCCCC1 ZINC000034962449 182000906 /nfs/dbraw/zinc/00/09/06/182000906.db2.gz YCOKDYIAOAQIAB-UHFFFAOYSA-N 0 0 235.283 1.784 10 0 BDAERN O=C(Cc1ccc(F)cc1)N1CCCN1 ZINC000090558288 182035873 /nfs/dbraw/zinc/03/58/73/182035873.db2.gz JLFFOQNXBKRRIB-UHFFFAOYSA-N 0 0 208.236 1.105 10 0 BDAERN O=C(Cc1cccc(O)c1)N1C[C@@H]2CC[C@H]1C2 ZINC000049716960 182042194 /nfs/dbraw/zinc/04/21/94/182042194.db2.gz VAIMCKRFJMOYAI-NEPJUHHUSA-N 0 0 231.295 1.946 10 0 BDAERN O=C(Cc1ccccc1Cl)NCc1cn[nH]c1 ZINC000037983078 182045395 /nfs/dbraw/zinc/04/53/95/182045395.db2.gz CQBVNTXEEZSGEC-UHFFFAOYSA-N 0 0 249.701 1.922 10 0 BDAERN O=C(Cc1ccccn1)N[C@H]1CCCC[C@@H]1O ZINC000051989249 182046639 /nfs/dbraw/zinc/04/66/39/182046639.db2.gz QDPHFUWELHWMMP-RYUDHWBXSA-N 0 0 234.299 1.044 10 0 BDAERN CCOC(=O)c1cc(OC)c(C)cc1N ZINC000141903126 373063266 /nfs/dbraw/zinc/06/32/66/373063266.db2.gz CXNDMLVIXNZOTD-UHFFFAOYSA-N 0 0 209.245 1.763 10 0 BDAERN CC(C)C[C@@H](NC(N)=O)C(=O)N1CCCCC1 ZINC000070237093 205472952 /nfs/dbraw/zinc/47/29/52/205472952.db2.gz CYHLZGWWEOYCGY-SNVBAGLBSA-N 0 0 241.335 1.082 10 0 BDAERN O=C(N1CCCC[C@H]1C(F)F)C1(O)CCCC1 ZINC000336439660 182081507 /nfs/dbraw/zinc/08/15/07/182081507.db2.gz DTGLJGVCEGMBBH-VIFPVBQESA-N 0 0 247.285 1.938 10 0 BDAERN O=C(N1CCO[C@H]2CCC[C@H]21)C(F)(F)F ZINC000112826398 182082472 /nfs/dbraw/zinc/08/24/72/182082472.db2.gz KMBUWOKXEXQXMH-RQJHMYQMSA-N 0 0 223.194 1.329 10 0 BDAERN O=C(N1CCc2ccoc2C1)C(F)(F)F ZINC000039055773 182083315 /nfs/dbraw/zinc/08/33/15/182083315.db2.gz WKEPCFYOXVYXLH-UHFFFAOYSA-N 0 0 219.162 1.727 10 0 BDAERN O=C(N1C[C@H]2C=CCC[C@@H]2C1)C(F)(F)F ZINC000039055798 182083424 /nfs/dbraw/zinc/08/34/24/182083424.db2.gz TWRGGEBFZHEKMV-HTQZYQBOSA-N 0 0 219.206 1.973 10 0 BDAERN CN(C)C(=O)CC(=O)N1CCC[C@H]2CCC[C@@H]21 ZINC000173300049 373290532 /nfs/dbraw/zinc/29/05/32/373290532.db2.gz DJOXDTKFSGQFKE-MNOVXSKESA-N 0 0 238.331 1.256 10 0 BDAERN O=C(NC1CC1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000127877995 182095527 /nfs/dbraw/zinc/09/55/27/182095527.db2.gz FLULSOUSOFZXEK-GXFFZTMASA-N 0 0 238.331 1.485 10 0 BDAERN CC[C@@]1(C)C[C@]([NH2+]C)(C(=O)[O-])CCO1 ZINC000069543011 373448854 /nfs/dbraw/zinc/44/88/54/373448854.db2.gz BLGYRAHMUHJQRP-UWVGGRQHSA-N 0 0 201.266 1.008 10 0 BDAERN CC[NH2+][C@@]1(C(=O)[O-])CCOC(C)(C)C1 ZINC000069543042 373449426 /nfs/dbraw/zinc/44/94/26/373449426.db2.gz VNHVMWXXIJRCAK-JTQLQIEISA-N 0 0 201.266 1.008 10 0 BDAERN COC(=O)[C@H](N)Cc1ccc(F)c(C)c1 ZINC000069554660 373457738 /nfs/dbraw/zinc/45/77/38/373457738.db2.gz LMRKYNWOLZMJPG-SNVBAGLBSA-N 0 0 211.236 1.177 10 0 BDAERN CC(C)(C)Oc1nc(Cl)ncc1N ZINC000040538015 373458341 /nfs/dbraw/zinc/45/83/41/373458341.db2.gz BKAMEZQOECRWCK-UHFFFAOYSA-N 0 0 201.657 1.890 10 0 BDAERN O=C(NCC(F)F)N[C@@H]1COc2ccccc21 ZINC000174439878 182124176 /nfs/dbraw/zinc/12/41/76/182124176.db2.gz BONDCRWLTAWTHX-MRVPVSSYSA-N 0 0 242.225 1.684 10 0 BDAERN COC(=O)C1CCC(C(=O)NC2CC2)CC1 ZINC000179903490 205655661 /nfs/dbraw/zinc/65/56/61/205655661.db2.gz CLGVPMHWMHHCBQ-UHFFFAOYSA-N 0 0 225.288 1.244 10 0 BDAERN Nc1nn(C[C@@H]2CCCO2)cc1Cl ZINC000069759633 373718776 /nfs/dbraw/zinc/71/87/76/373718776.db2.gz SMUFCNMYBGJFCQ-LURJTMIESA-N 0 0 201.657 1.298 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633871027 373829703 /nfs/dbraw/zinc/82/97/03/373829703.db2.gz MOHVZVISHHJPDJ-DDHJBXDOSA-N 0 0 225.332 1.794 10 0 BDAERN CCN(C(=O)NC[C@@H]1CC[C@@H](O)C1)C(C)C ZINC000188352029 205831552 /nfs/dbraw/zinc/83/15/52/205831552.db2.gz OMLCGAPELXEDTJ-GHMZBOCLSA-N 0 0 228.336 1.587 10 0 BDAERN O=C(NCC[C@H]1CC[NH2+]C1)c1cccc(O)c1 ZINC000104351963 182201386 /nfs/dbraw/zinc/20/13/86/182201386.db2.gz OLYZKACEDVLEAE-SNVBAGLBSA-N 0 0 234.299 1.122 10 0 BDAERN O=C(NC[C@@H](O)c1ccccc1)C(F)(F)Cl ZINC000005774865 182221780 /nfs/dbraw/zinc/22/17/80/182221780.db2.gz DWLBLRHEVUAMFY-MRVPVSSYSA-N 0 0 249.644 1.668 10 0 BDAERN CC[C@]1(CO)CCCN1C(=O)N[C@H](C)C(C)C ZINC000190453737 205896738 /nfs/dbraw/zinc/89/67/38/205896738.db2.gz 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FWCUXLGKJPJKAY-CMPLNLGQSA-N 0 0 249.314 1.268 10 0 BDAERN CC(C)C[C@@H](C)NC(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000189649694 386057586 /nfs/dbraw/zinc/05/75/86/386057586.db2.gz HGYWSJJAAAYYBP-UTUOFQBUSA-N 0 0 242.363 1.691 10 0 BDAERN Cc1ccc([C@@H](C)NC(=O)c2ccc(=O)[nH]c2)o1 ZINC000037976466 386110096 /nfs/dbraw/zinc/11/00/96/386110096.db2.gz AQNIWJVLZHFQCT-SECBINFHSA-N 0 0 246.266 1.767 10 0 BDAERN Cc1ccc([C@H](C)N[C@H](C)C(=O)NC2CC2)o1 ZINC000037977813 386111227 /nfs/dbraw/zinc/11/12/27/386111227.db2.gz BEOYSYYDKZRDMD-VHSXEESVSA-N 0 0 236.315 1.906 10 0 BDAERN O=C(NCc1ccccc1)[C@H]1CSC(=O)N1 ZINC000575564608 386059959 /nfs/dbraw/zinc/05/99/59/386059959.db2.gz JBEDECGEYRXUBR-SECBINFHSA-N 0 0 236.296 1.128 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000230173648 134486231 /nfs/dbraw/zinc/48/62/31/134486231.db2.gz JGIKBVAGGOOSGK-RHYQMDGZSA-N 0 0 225.332 1.700 10 0 BDAERN C[C@@H]1CC[C@@H](Cn2cnc(Cl)cc2=O)O1 ZINC000232024986 386079242 /nfs/dbraw/zinc/07/92/42/386079242.db2.gz VMTQLIXXCHTVHG-SFYZADRCSA-N 0 0 228.679 1.464 10 0 BDAERN CCC[C@H]1C[C@H]1Nc1nccc(CO)n1 ZINC000336729135 386097552 /nfs/dbraw/zinc/09/75/52/386097552.db2.gz ITHBFIHGAGZCIN-WCBMZHEXSA-N 0 0 207.277 1.569 10 0 BDAERN O=C(c1cccc(O)c1)N1CC[C@H](CCO)C1 ZINC000130183999 386147218 /nfs/dbraw/zinc/14/72/18/386147218.db2.gz JRWLFJPKOILBDM-SNVBAGLBSA-N 0 0 235.283 1.237 10 0 BDAERN CNc1ccc([C@H]2CN(CCO)CCO2)cc1 ZINC000616644263 386152580 /nfs/dbraw/zinc/15/25/80/386152580.db2.gz ALQXHQRGXSCUAY-CYBMUJFWSA-N 0 0 236.315 1.094 10 0 BDAERN C[C@H](Nc1ncnc2[nH]ccc21)[C@H]1CCCO1 ZINC000263748406 386173242 /nfs/dbraw/zinc/17/32/42/386173242.db2.gz GIODRYZHBOTJJK-WCBMZHEXSA-N 0 0 232.287 1.937 10 0 BDAERN CC(C)(C)NC(=O)CNc1ncncc1Cl ZINC000163637618 386179144 /nfs/dbraw/zinc/17/91/44/386179144.db2.gz YHFGCNJLTQKAFQ-UHFFFAOYSA-N 0 0 242.710 1.457 10 0 BDAERN C[C@H]1[C@@H](O)CCCN1C(=O)COC(C)(C)C ZINC000334622773 386206627 /nfs/dbraw/zinc/20/66/27/386206627.db2.gz NYWBBVICRDGDHR-UWVGGRQHSA-N 0 0 229.320 1.173 10 0 BDAERN Cc1cnc(C)c(N2CC[C@H](CCO)C2)n1 ZINC000163696782 386206924 /nfs/dbraw/zinc/20/69/24/386206924.db2.gz FIVJCXFAEQMSEJ-LLVKDONJSA-N 0 0 221.304 1.302 10 0 BDAERN CCC[C@H]1C[C@H]1Nc1ccc2nncn2n1 ZINC000296998006 386218449 /nfs/dbraw/zinc/21/84/49/386218449.db2.gz FSANAUFYQPPBPC-DTWKUNHWSA-N 0 0 217.276 1.725 10 0 BDAERN Clc1nnc(Cl)c(NC2CSC2)n1 ZINC000575583143 386258888 /nfs/dbraw/zinc/25/88/88/386258888.db2.gz KLVHZNLNQOPHRZ-UHFFFAOYSA-N 0 0 237.115 1.706 10 0 BDAERN Cc1ccc([C@H](C)NC(=O)C(C)(C)O)o1 ZINC000188184623 386288779 /nfs/dbraw/zinc/28/87/79/386288779.db2.gz FJPVXFJPCMRMKE-QMMMGPOBSA-N 0 0 211.261 1.536 10 0 BDAERN CC(C)(C)NC(=O)CNC(=O)C1(C)CCC1 ZINC000408364302 386356591 /nfs/dbraw/zinc/35/65/91/386356591.db2.gz AVDTYEUPLIICNB-UHFFFAOYSA-N 0 0 226.320 1.208 10 0 BDAERN CN=[S@](C)(=O)c1nnc(-c2ccccc2)o1 ZINC000521399663 386438310 /nfs/dbraw/zinc/43/83/10/386438310.db2.gz COKYMWCWDZYQRP-MRXNPFEDSA-N 0 0 237.284 1.823 10 0 BDAERN COC(=O)[C@H]1NC[C@]12CCCC(F)(F)C2 ZINC000521400193 386444285 /nfs/dbraw/zinc/44/42/85/386444285.db2.gz FLCZHGYBQKBNDD-VXNVDRBHSA-N 0 0 219.231 1.327 10 0 BDAERN Cc1ccncc1C(=O)N1CCC[C@@H]1CCCO ZINC000347564558 386452970 /nfs/dbraw/zinc/45/29/70/386452970.db2.gz VCSDYAPAGCGPAH-GFCCVEGCSA-N 0 0 248.326 1.767 10 0 BDAERN COC(Cc1cc(C(F)(F)F)n(C)n1)OC ZINC000521399659 386436009 /nfs/dbraw/zinc/43/60/09/386436009.db2.gz CJDZAZVRJJZOMZ-UHFFFAOYSA-N 0 0 238.209 1.600 10 0 BDAERN C[C@H]1CC[C@H](O)CN1C(=O)c1ccccc1 ZINC000399265502 386469109 /nfs/dbraw/zinc/46/91/09/386469109.db2.gz VFMFOXZMGHWTJX-JQWIXIFHSA-N 0 0 219.284 1.672 10 0 BDAERN Cc1ccc(CC(=O)N2C[C@@H](O)CC[C@@H]2C)cc1 ZINC000399275069 386476272 /nfs/dbraw/zinc/47/62/72/386476272.db2.gz XPFHQMILPSYHCT-JSGCOSHPSA-N 0 0 247.338 1.909 10 0 BDAERN O=C1N[C@H](C2CCC2)C(=O)N1Cc1ccccc1 ZINC000306888219 386478380 /nfs/dbraw/zinc/47/83/80/386478380.db2.gz RRGZLHTYQIXFMY-GFCCVEGCSA-N 0 0 244.294 1.907 10 0 BDAERN C[C@H](C(=O)N1C[C@H](O)CC[C@H]1C)C1CC1 ZINC000399286639 386483875 /nfs/dbraw/zinc/48/38/75/386483875.db2.gz QBJNMHVNARBTHH-WCABBAIRSA-N 0 0 211.305 1.404 10 0 BDAERN Nc1nc2c(Cl)c[nH]c2c(Cl)n1 ZINC000238591316 386509192 /nfs/dbraw/zinc/50/91/92/386509192.db2.gz WAQWJAOOLPWTIR-UHFFFAOYSA-N 0 0 203.032 1.847 10 0 BDAERN C[C@H](CC1CC1)NC(=O)N(C)CC[C@H](C)O ZINC000152305478 134500167 /nfs/dbraw/zinc/50/01/67/134500167.db2.gz FPVGGKRYKOAODN-ZJUUUORDSA-N 0 0 228.336 1.587 10 0 BDAERN Cc1occc1C(=O)N1C[C@@H](O)CC[C@@H]1C ZINC000399208480 386454819 /nfs/dbraw/zinc/45/48/19/386454819.db2.gz FCCLVASCPGVSPY-WPRPVWTQSA-N 0 0 223.272 1.573 10 0 BDAERN CCOC(=O)c1nnc(CC(F)(F)F)s1 ZINC000521401673 386460594 /nfs/dbraw/zinc/46/05/94/386460594.db2.gz YYMAGSMSEOMCPH-UHFFFAOYSA-N 0 0 240.206 1.820 10 0 BDAERN Cn1ncc(C(=O)[O-])c1C[NH+]1CCCCC1 ZINC000062183621 386578447 /nfs/dbraw/zinc/57/84/47/386578447.db2.gz ITIDQUFUNJENCE-UHFFFAOYSA-N 0 0 223.276 1.104 10 0 BDAERN COc1c(CO)cc(C#N)cc1C(F)F ZINC000575644094 386583391 /nfs/dbraw/zinc/58/33/91/386583391.db2.gz WRXHUAYUMGYXKX-UHFFFAOYSA-N 0 0 213.183 1.997 10 0 BDAERN CC(=O)c1cc([C@@H]2COCCO2)c(C(C)=O)cn1 ZINC000238808991 386532028 /nfs/dbraw/zinc/53/20/28/386532028.db2.gz HCZNEHABUIVVQQ-ZDUSSCGKSA-N 0 0 249.266 1.575 10 0 BDAERN COC(=O)Cc1cc(C(F)(F)F)cc(O)c1N ZINC000575639257 386560889 /nfs/dbraw/zinc/56/08/89/386560889.db2.gz HDKGGLJHVLITEH-UHFFFAOYSA-N 0 0 249.188 1.709 10 0 BDAERN COC(=O)Cc1cc(N)c([N+](=O)[O-])c(F)c1 ZINC000575639917 386563971 /nfs/dbraw/zinc/56/39/71/386563971.db2.gz KMSKPQIPBYDTSU-UHFFFAOYSA-N 0 0 228.179 1.032 10 0 BDAERN COC(=O)Cc1c(F)ccc(N)c1[N+](=O)[O-] ZINC000575640594 386570590 /nfs/dbraw/zinc/57/05/90/386570590.db2.gz SRHWALAKMFMZEP-UHFFFAOYSA-N 0 0 228.179 1.032 10 0 BDAERN COC(=O)CNc1cc(Cl)ccc1N ZINC000228405481 386572306 /nfs/dbraw/zinc/57/23/06/386572306.db2.gz JKCFQAMLPDZHJW-UHFFFAOYSA-N 0 0 214.652 1.507 10 0 BDAERN CC(C)N(C)C(=O)NC[C@@](C)(O)C(C)C ZINC000190771918 386641421 /nfs/dbraw/zinc/64/14/21/386641421.db2.gz CWNKONBWSAKFSJ-LLVKDONJSA-N 0 0 216.325 1.443 10 0 BDAERN Fc1ncncc1I ZINC000307423937 386652560 /nfs/dbraw/zinc/65/25/60/386652560.db2.gz CYKVGJUBFRLTNR-UHFFFAOYSA-N 0 0 223.976 1.220 10 0 BDAERN CC1(C)OCC[C@@]12CC[C@](C)(CO)O2 ZINC000307423286 386653631 /nfs/dbraw/zinc/65/36/31/386653631.db2.gz CQQOEDQDDIUXKA-MNOVXSKESA-N 0 0 200.278 1.486 10 0 BDAERN CO[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C)O2)CC[C@H]1C ZINC000187807214 386600855 /nfs/dbraw/zinc/60/08/55/386600855.db2.gz KVGFLUFKWSDROS-NOOOWODRSA-N 0 0 241.331 1.437 10 0 BDAERN Cc1cc(C(=O)c2csnn2)sn1 ZINC000306680973 386661551 /nfs/dbraw/zinc/66/15/51/386661551.db2.gz MPGKIUCWNUUJTM-UHFFFAOYSA-N 0 0 211.271 1.534 10 0 BDAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1[C@@H]1CCSC1 ZINC000306681370 386667540 /nfs/dbraw/zinc/66/75/40/386667540.db2.gz NXMMEOBCXGSCMP-BBBLOLIVSA-N 0 0 229.345 1.677 10 0 BDAERN C[C@H]1CCS[C@H](c2csnn2)N1 ZINC000307492279 386686349 /nfs/dbraw/zinc/68/63/49/386686349.db2.gz INTKJDOEWXIVAH-CAHLUQPWSA-N 0 0 201.320 1.652 10 0 BDAERN C[C@@H]1C[C@@H]1N[C@@H](c1nc[nH]n1)c1cccs1 ZINC000293228713 386767368 /nfs/dbraw/zinc/76/73/68/386767368.db2.gz ASEKNUIYESRNRJ-KHQFGBGNSA-N 0 0 234.328 1.954 10 0 BDAERN CCC[C@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000325244563 386768254 /nfs/dbraw/zinc/76/82/54/386768254.db2.gz YRJSUHZYZTVGOZ-QWRGUYRKSA-N 0 0 238.331 1.208 10 0 BDAERN CCOC(=O)c1ccccc1C(=O)C(=O)OC ZINC000575362055 386768648 /nfs/dbraw/zinc/76/86/48/386768648.db2.gz XSWSQONKONDXRZ-UHFFFAOYSA-N 0 0 236.223 1.219 10 0 BDAERN C[C@@H]1C(=O)NN[C@@H]1c1ccsc1Cl ZINC000575449634 386789142 /nfs/dbraw/zinc/78/91/42/386789142.db2.gz JLPWHUBBDZZTDB-NJGYIYPDSA-N 0 0 216.693 1.713 10 0 BDAERN FC(F)(F)CN1CC[C@H](n2ccnn2)C1 ZINC000585379081 386853108 /nfs/dbraw/zinc/85/31/08/386853108.db2.gz FNPFYYBNINJXMR-ZETCQYMHSA-N 0 0 220.198 1.087 10 0 BDAERN CO[C@@H](C)CCC(=O)NC[C@H](O)C(C)(C)C ZINC000324312303 386846722 /nfs/dbraw/zinc/84/67/22/386846722.db2.gz ZTTZDQVJJILFNQ-UWVGGRQHSA-N 0 0 231.336 1.325 10 0 BDAERN Cc1nc(CN(C)c2cccc(F)n2)no1 ZINC000302181323 386910166 /nfs/dbraw/zinc/91/01/66/386910166.db2.gz NWIKKQXTFPJSNM-UHFFFAOYSA-N 0 0 222.223 1.549 10 0 BDAERN O=C(c1cn[nH]c1)N1CCC[C@H]1c1ccco1 ZINC000116211798 386929066 /nfs/dbraw/zinc/92/90/66/386929066.db2.gz ZZOLXFXHJKSRKX-JTQLQIEISA-N 0 0 231.255 1.980 10 0 BDAERN CO[C@H](C)CNc1cncc(-n2ccnc2C)n1 ZINC000302669653 386930136 /nfs/dbraw/zinc/93/01/36/386930136.db2.gz NOQWKQSOURSHME-SECBINFHSA-N 0 0 247.302 1.418 10 0 BDAERN C[C@]1(Nc2ncc(F)cn2)CCCOC1 ZINC000336745475 386987271 /nfs/dbraw/zinc/98/72/71/386987271.db2.gz BCZMARQWPKCSFY-JTQLQIEISA-N 0 0 211.240 1.597 10 0 BDAERN Cn1cc(C[N@@H+]2C[C@@H]3CC[C@H](O)C[C@H]3C2)cn1 ZINC000398767472 386988782 /nfs/dbraw/zinc/98/87/82/386988782.db2.gz FIERQQTZXNOXTR-AVGNSLFASA-N 0 0 235.331 1.013 10 0 BDAERN CSCCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398775442 386989124 /nfs/dbraw/zinc/98/91/24/386989124.db2.gz LWKFZROVVTXGPT-DCAQKATOSA-N 0 0 243.372 1.359 10 0 BDAERN NCC(=O)c1ncsc1Br ZINC000575575169 386992584 /nfs/dbraw/zinc/99/25/84/386992584.db2.gz FBNAWLSLCHRGGE-UHFFFAOYSA-N 0 0 221.079 1.047 10 0 BDAERN O=C(c1ccccc1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398797261 386993531 /nfs/dbraw/zinc/99/35/31/386993531.db2.gz RVVAYPIJTGGUNJ-MELADBBJSA-N 0 0 245.322 1.920 10 0 BDAERN CC[C@H](C)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398817272 386997582 /nfs/dbraw/zinc/99/75/82/386997582.db2.gz YLEDUYNAZMZDGO-NNYUYHANSA-N 0 0 225.332 1.652 10 0 BDAERN COC(=O)Cc1cc(C(F)(F)F)cc(OC)n1 ZINC000575397487 387000712 /nfs/dbraw/zinc/00/07/12/387000712.db2.gz WBPWKEYHQDDQKC-UHFFFAOYSA-N 0 0 249.188 1.825 10 0 BDAERN COCOc1ccc(O)c(C(=O)OC)c1 ZINC000238359347 387031743 /nfs/dbraw/zinc/03/17/43/387031743.db2.gz QNGCYFFSCUDPJU-UHFFFAOYSA-N 0 0 212.201 1.162 10 0 BDAERN COc1cc(Br)cc(OC)c1CO ZINC000238453470 387032051 /nfs/dbraw/zinc/03/20/51/387032051.db2.gz DUOUGYRQMLZWNC-UHFFFAOYSA-N 0 0 247.088 1.959 10 0 BDAERN CN(C)Nc1nc(F)ncc1Br ZINC000575459416 387036187 /nfs/dbraw/zinc/03/61/87/387036187.db2.gz IGAUTGKGISFFPV-UHFFFAOYSA-N 0 0 235.060 1.267 10 0 BDAERN Nc1cc(=O)n(Cc2ccccc2F)o1 ZINC000575423692 387037268 /nfs/dbraw/zinc/03/72/68/387037268.db2.gz YWCCYVLKIRNMDF-UHFFFAOYSA-N 0 0 208.192 1.211 10 0 BDAERN CCOc1cc(CO)c(O)cc1OC(F)F ZINC000575656801 387041993 /nfs/dbraw/zinc/04/19/93/387041993.db2.gz ODFKGVLCCNMDKH-UHFFFAOYSA-N 0 0 234.198 1.885 10 0 BDAERN CCOc1c(O)cc(OC(F)F)cc1CO ZINC000575657208 387044025 /nfs/dbraw/zinc/04/40/25/387044025.db2.gz QFIONKBTHLVHDA-UHFFFAOYSA-N 0 0 234.198 1.885 10 0 BDAERN Cc1ncsc1-c1nc(N)nc(Cl)n1 ZINC000137366835 387044820 /nfs/dbraw/zinc/04/48/20/387044820.db2.gz JPFCCSHXLUGPLY-UHFFFAOYSA-N 0 0 227.680 1.539 10 0 BDAERN O=Cc1cc(CO)cc(OC(F)F)c1F ZINC000575659403 387046152 /nfs/dbraw/zinc/04/61/52/387046152.db2.gz GJEREJJLCJBLCT-UHFFFAOYSA-N 0 0 220.146 1.732 10 0 BDAERN O=C1C[C@@H](c2ccc(Br)o2)NN1 ZINC000575578835 387047228 /nfs/dbraw/zinc/04/72/28/387047228.db2.gz VHLLKSOZDLVQLT-BYPYZUCNSA-N 0 0 231.049 1.108 10 0 BDAERN OCc1cc(OC(F)F)cc(O)c1F ZINC000575658950 387047218 /nfs/dbraw/zinc/04/72/18/387047218.db2.gz KJZZVDBMOFPSQG-UHFFFAOYSA-N 0 0 208.135 1.625 10 0 BDAERN Cc1ccnc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)n1 ZINC000399077970 387053275 /nfs/dbraw/zinc/05/32/75/387053275.db2.gz NGNXPNVIPRPQEP-SDDRHHMPSA-N 0 0 233.315 1.382 10 0 BDAERN COc1cc(OC(F)F)c(CO)cc1F ZINC000575660296 387054248 /nfs/dbraw/zinc/05/42/48/387054248.db2.gz RKMOGWOPLHSYNJ-UHFFFAOYSA-N 0 0 222.162 1.928 10 0 BDAERN CC[C@@H]1CCC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000096867011 387055237 /nfs/dbraw/zinc/05/52/37/387055237.db2.gz FQGIUOOBPLHMJB-MXWKQRLJSA-N 0 0 238.331 1.208 10 0 BDAERN O=c1[nH]c(=O)c2cc(F)cc(Cl)c2[nH]1 ZINC000575432059 387057082 /nfs/dbraw/zinc/05/70/82/387057082.db2.gz ARKSONGAGFTWCE-UHFFFAOYSA-N 0 0 214.583 1.834 10 0 BDAERN CCCN1c2ccccc2[C@]2(CO2)C1=O ZINC000575434014 387058301 /nfs/dbraw/zinc/05/83/01/387058301.db2.gz CJCOAKHMUWICLD-GFCCVEGCSA-N 0 0 203.241 1.669 10 0 BDAERN CC(C)OC(=O)[C@@H]1Cc2ccsc2CN1 ZINC000575407903 387009779 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CXEDJELYWWKYQH-GFCCVEGCSA-N 0 0 235.287 1.256 10 0 BDAERN CCOC(=O)[C@@]1(F)[C@@H]2CC(F)(F)C[C@@H]21 ZINC000255187034 170285773 /nfs/dbraw/zinc/28/57/73/170285773.db2.gz AWDZBQQQWFLHHK-GJVVYLMISA-N 0 0 208.179 1.933 10 0 BDAERN CCOC(=O)c1c(C)[nH]c(NC(N)=O)c1C ZINC000000568482 170287559 /nfs/dbraw/zinc/28/75/59/170287559.db2.gz FLIAQYOQGMUSER-UHFFFAOYSA-N 0 0 225.248 1.299 10 0 BDAERN CCOC(=O)c1c(C)[nH]cc1CCCO ZINC000090729806 170288074 /nfs/dbraw/zinc/28/80/74/170288074.db2.gz IKZLMNBLYIIHLC-UHFFFAOYSA-N 0 0 211.261 1.425 10 0 BDAERN CCOC(=O)c1c(C)oc(C(N)=O)c1C ZINC000090463943 170288502 /nfs/dbraw/zinc/28/85/02/170288502.db2.gz QQCBUSPODWNSAB-UHFFFAOYSA-N 0 0 211.217 1.172 10 0 BDAERN CCOC(=O)c1c(C)csc1NN ZINC000036224375 170288617 /nfs/dbraw/zinc/28/86/17/170288617.db2.gz NUTFGYDJIQYYAS-UHFFFAOYSA-N 0 0 200.263 1.519 10 0 BDAERN CCOC(=O)c1c(N)n(O)c2cccnc21 ZINC000039408166 170289070 /nfs/dbraw/zinc/28/90/70/170289070.db2.gz AOBRCPWTZUVJRP-UHFFFAOYSA-N 0 0 221.216 1.033 10 0 BDAERN CCOC(=O)c1cc(C)cc(C(=O)OCC)n1 ZINC000035653857 170291891 /nfs/dbraw/zinc/29/18/91/170291891.db2.gz MFXXSDGZFUOFGH-UHFFFAOYSA-N 0 0 237.255 1.743 10 0 BDAERN CCOC(=O)c1cc(F)cc(F)c1O ZINC000044201064 170292359 /nfs/dbraw/zinc/29/23/59/170292359.db2.gz BSDHLNJSPLEGID-UHFFFAOYSA-N 0 0 202.156 1.847 10 0 BDAERN CCOC(=O)c1cc(O[C@H]2CCCCO2)n[nH]1 ZINC000045930279 170292998 /nfs/dbraw/zinc/29/29/98/170292998.db2.gz PZNRXTCPKGMXII-JTQLQIEISA-N 0 0 240.259 1.492 10 0 BDAERN CCOC(=O)c1cc(=O)[nH]c(-c2ccccn2)n1 ZINC000091692228 170293016 /nfs/dbraw/zinc/29/30/16/170293016.db2.gz OZSOHSJCUVEHQA-UHFFFAOYSA-N 0 0 245.238 1.421 10 0 BDAERN CCOC(=O)c1ccc(N(C)C)cc1OC ZINC000015446167 170296321 /nfs/dbraw/zinc/29/63/21/170296321.db2.gz JCKVXSBRBDFQGP-UHFFFAOYSA-N 0 0 223.272 1.938 10 0 BDAERN CCOC(=O)c1ccc2cnn(C)c2c1 ZINC000087493350 170298329 /nfs/dbraw/zinc/29/83/29/170298329.db2.gz CPXQWAXLPQUXLN-UHFFFAOYSA-N 0 0 204.229 1.750 10 0 BDAERN CCOC(=O)c1ccnc(NC(C)=O)c1 ZINC000090470853 170300766 /nfs/dbraw/zinc/30/07/66/170300766.db2.gz RLZAWYBQWWWMLM-UHFFFAOYSA-N 0 0 208.217 1.217 10 0 BDAERN CCOC(=O)c1cn2cc(Cl)cnc2n1 ZINC000095757768 170300832 /nfs/dbraw/zinc/30/08/32/170300832.db2.gz YQNQDEXCNISELQ-UHFFFAOYSA-N 0 0 225.635 1.559 10 0 BDAERN CCOC(=O)c1cn2nc(C)ccc2n1 ZINC000091692508 170300974 /nfs/dbraw/zinc/30/09/74/170300974.db2.gz BRRCHTKTIBKRSV-UHFFFAOYSA-N 0 0 205.217 1.214 10 0 BDAERN CCOC(=O)c1nc2oncc2c(Cl)n1 ZINC000049454870 170306401 /nfs/dbraw/zinc/30/64/01/170306401.db2.gz BQLBSCRMISFJLD-UHFFFAOYSA-N 0 0 227.607 1.448 10 0 BDAERN CCOC(=O)c1nc(Cc2ccncc2)no1 ZINC000103966910 170306698 /nfs/dbraw/zinc/30/66/98/170306698.db2.gz UQJYAJHCRVDLFJ-UHFFFAOYSA-N 0 0 233.227 1.232 10 0 BDAERN CCOC(=O)c1nc(C)n([C@H]2C[C@H]2C)c1N ZINC000052299088 170307146 /nfs/dbraw/zinc/30/71/46/170307146.db2.gz VLWBNUYYSBEUNF-SVRRBLITSA-N 0 0 223.276 1.531 10 0 BDAERN CCOC(=O)c1nnn(-c2ccc(C)cc2)c1N ZINC000020272538 170310033 /nfs/dbraw/zinc/31/00/33/170310033.db2.gz QUXNMBICHGDMCV-UHFFFAOYSA-N 0 0 246.270 1.335 10 0 BDAERN CCOC(=O)c1sc2nc(C)nn2c1C ZINC000083255182 170310794 /nfs/dbraw/zinc/31/07/94/170310794.db2.gz JCZFDOHQAMOMHZ-UHFFFAOYSA-N 0 0 225.273 1.584 10 0 BDAERN CCOC(OCC)c1[nH]cnc1C(=O)OC ZINC000022000840 170316760 /nfs/dbraw/zinc/31/67/60/170316760.db2.gz JUOJAAHYRVLTCC-UHFFFAOYSA-N 0 0 228.248 1.268 10 0 BDAERN CCOC1=CC(=O)N[C@H](c2ccco2)C1 ZINC000039099501 170320004 /nfs/dbraw/zinc/32/00/04/170320004.db2.gz HQTZYXFCQHAEKI-VIFPVBQESA-N 0 0 207.229 1.761 10 0 BDAERN CCOC1=CC(=O)N[C@@H](c2ccco2)C1 ZINC000210209940 170320014 /nfs/dbraw/zinc/32/00/14/170320014.db2.gz HQTZYXFCQHAEKI-SECBINFHSA-N 0 0 207.229 1.761 10 0 BDAERN CCOCCC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000102851572 170358430 /nfs/dbraw/zinc/35/84/30/170358430.db2.gz UXJFJRFLZOQEHK-NEPJUHHUSA-N 0 0 241.331 1.583 10 0 BDAERN CCOCCCCOCC(=O)OCC ZINC000033505782 170370819 /nfs/dbraw/zinc/37/08/19/170370819.db2.gz NCIOMUMYOHMWLR-UHFFFAOYSA-N 0 0 204.266 1.383 10 0 BDAERN CCOCCCn1nnnc1-c1cccc(N)c1 ZINC000042014120 170385873 /nfs/dbraw/zinc/38/58/73/170385873.db2.gz BNFTVWWTNDAQIC-UHFFFAOYSA-N 0 0 247.302 1.349 10 0 BDAERN CCOCCN(CC)C(=O)c1ccc(O)cc1 ZINC000104196844 170393785 /nfs/dbraw/zinc/39/37/85/170393785.db2.gz JCBUIFOHFRNIQF-UHFFFAOYSA-N 0 0 237.299 1.891 10 0 BDAERN CCOC(=O)c1c(F)ccc(N)c1OC ZINC000259925723 411580051 /nfs/dbraw/zinc/58/00/51/411580051.db2.gz BDZKUBPYCLQKRZ-UHFFFAOYSA-N 0 0 213.208 1.593 10 0 BDAERN CCO[C@@H]1C[C@@H](C2OCCO2)CCO1 ZINC000039099160 170482296 /nfs/dbraw/zinc/48/22/96/170482296.db2.gz KSEIYELAXHWBBD-IUCAKERBSA-N 0 0 202.250 1.149 10 0 BDAERN COc1cc(OC)nc(Nc2ccccc2F)n1 ZINC000584624142 411709861 /nfs/dbraw/zinc/70/98/61/411709861.db2.gz AYMDVZCYZGLTDY-UHFFFAOYSA-N 0 0 249.245 2.377 10 0 BDAERN CCO[C@H](C)c1c(O)c(=O)cc(C)n1C ZINC000045805308 170502133 /nfs/dbraw/zinc/50/21/33/170502133.db2.gz AHSMCVAALKSTJU-MRVPVSSYSA-N 0 0 211.261 1.497 10 0 BDAERN Nc1cccc2c1ccnc2N1CCC[C@@H]1CO ZINC000663447569 411659473 /nfs/dbraw/zinc/65/94/73/411659473.db2.gz XVEUEWZLYIILTC-SNVBAGLBSA-N 0 0 243.310 1.778 10 0 BDAERN CCOc1ccc(C(=O)Nc2ccon2)cc1N ZINC000061685049 170538235 /nfs/dbraw/zinc/53/82/35/170538235.db2.gz YNFXHEDYSXNKMS-UHFFFAOYSA-N 0 0 247.254 1.908 10 0 BDAERN CCCc1nccnc1N1CC[C@H]([C@H](C)O)C1 ZINC000663782599 411745687 /nfs/dbraw/zinc/74/56/87/411745687.db2.gz BSDOBMQRIMCHOB-QWRGUYRKSA-N 0 0 235.331 1.636 10 0 BDAERN CCS(=O)(=O)Cc1cc(N)ccc1OC ZINC000035320265 170611653 /nfs/dbraw/zinc/61/16/53/170611653.db2.gz HARXHUKHBBIJMP-UHFFFAOYSA-N 0 0 229.301 1.212 10 0 BDAERN CCCc1nccnc1N1CCC[C@H](O)CC1 ZINC000663944300 411784665 /nfs/dbraw/zinc/78/46/65/411784665.db2.gz HFAUDDKRUZFQCX-NSHDSACASA-N 0 0 235.331 1.780 10 0 BDAERN CCSc1ccc(S(N)(=O)=O)cc1N ZINC000034974533 170655617 /nfs/dbraw/zinc/65/56/17/170655617.db2.gz ORQOVYONJPFQHM-UHFFFAOYSA-N 0 0 232.330 1.028 10 0 BDAERN CCOc1nccnc1NCC1CC(O)C1 ZINC000528219910 411720764 /nfs/dbraw/zinc/72/07/64/411720764.db2.gz JLADKROMIJHCPH-UHFFFAOYSA-N 0 0 223.276 1.058 10 0 BDAERN COc1ccccc1-c1ccnc(N)c1C=O ZINC000575601995 411864021 /nfs/dbraw/zinc/86/40/21/411864021.db2.gz JQAAGAGILIWWAQ-UHFFFAOYSA-N 0 0 228.251 2.152 10 0 BDAERN CCOC(=O)[C@H](C)c1nc(N)sc1C ZINC000584637001 411864256 /nfs/dbraw/zinc/86/42/56/411864256.db2.gz CYZXAMAPJVBWJC-RXMQYKEDSA-N 0 0 214.290 1.700 10 0 BDAERN Cc1csc2c1ncnc2N[C@@H]1CCNC1=O ZINC000664132924 411865201 /nfs/dbraw/zinc/86/52/01/411865201.db2.gz BGZFEDVOEUSMLI-SSDOTTSWSA-N 0 0 248.311 1.300 10 0 BDAERN O=C1NCC[C@H]1Nc1nc2ccccc2o1 ZINC000664132246 411865303 /nfs/dbraw/zinc/86/53/03/411865303.db2.gz CAAMMUDGNYWTIJ-MRVPVSSYSA-N 0 0 217.228 1.128 10 0 BDAERN CC[C@@H](C)CN(C)C(=O)[C@H](C)COC ZINC000110330851 170696563 /nfs/dbraw/zinc/69/65/63/170696563.db2.gz YZJNDXKMHNTODJ-NXEZZACHSA-N 0 0 201.310 1.773 10 0 BDAERN C[C@@H](CF)Nc1ccc(Br)nn1 ZINC000575567305 411817223 /nfs/dbraw/zinc/81/72/23/411817223.db2.gz KNHNPDLQZSKMPV-YFKPBYRVSA-N 0 0 234.072 2.009 10 0 BDAERN CC(=O)N1CCCCC[C@H]1c1cc(N)n[nH]1 ZINC000616623375 411855935 /nfs/dbraw/zinc/85/59/35/411855935.db2.gz KXZNZOMJJPBIMF-JTQLQIEISA-N 0 0 222.292 1.456 10 0 BDAERN CC(=O)N1CCCC[C@@H](c2ccc(N)nc2)C1 ZINC000616629627 411856084 /nfs/dbraw/zinc/85/60/84/411856084.db2.gz OFQGSYHLXZHSDM-GFCCVEGCSA-N 0 0 233.315 1.780 10 0 BDAERN CC(C)c1nccnc1NC/C=C\CO ZINC000664237794 411893246 /nfs/dbraw/zinc/89/32/46/411893246.db2.gz SUHDKRFXJAULOC-ARJAWSKDSA-N 0 0 207.277 1.560 10 0 BDAERN CN1C[C@@H](c2c[nH]nc2N)Nc2ccccc21 ZINC000616680990 411896111 /nfs/dbraw/zinc/89/61/11/411896111.db2.gz KZMIXRAYDLLDLL-JTQLQIEISA-N 0 0 229.287 1.595 10 0 BDAERN CN1C[C@H](c2c[nH]nc2N)Nc2ccccc21 ZINC000616682421 411896119 /nfs/dbraw/zinc/89/61/19/411896119.db2.gz KZMIXRAYDLLDLL-SNVBAGLBSA-N 0 0 229.287 1.595 10 0 BDAERN CN1CC[C@H](c2c[nH]nc2N)c2ccccc21 ZINC000616590389 411897515 /nfs/dbraw/zinc/89/75/15/411897515.db2.gz OPPHLEHXXRYGAG-VIFPVBQESA-N 0 0 228.299 1.964 10 0 BDAERN CN1c2ccccc2NC[C@@H]1c1c[nH]nc1N ZINC000616692590 411899622 /nfs/dbraw/zinc/89/96/22/411899622.db2.gz YOSJDGYXFOPDPG-LLVKDONJSA-N 0 0 229.287 1.595 10 0 BDAERN COC(=O)N1CCCC[C@@H](c2ccnc(N)c2)C1 ZINC000616605330 411909436 /nfs/dbraw/zinc/90/94/36/411909436.db2.gz MWSCYPQCPDLULK-LLVKDONJSA-N 0 0 249.314 2.000 10 0 BDAERN CC(C)N1CCO[C@@H](c2ccc(N)nc2)C1 ZINC000616645870 411871697 /nfs/dbraw/zinc/87/16/97/411871697.db2.gz UZTDXDFOHXDXBL-LLVKDONJSA-N 0 0 221.304 1.446 10 0 BDAERN CS[C@@H]1CC[C@@H]1N1C(=S)N=NC1N ZINC000575468619 411874385 /nfs/dbraw/zinc/87/43/85/411874385.db2.gz PEUKLTACPVBOFP-CRCLSJGQSA-N 0 0 216.335 1.216 10 0 BDAERN CS[C@H]1CC[C@@H]1N1C(=S)N=NC1N ZINC000575468622 411875382 /nfs/dbraw/zinc/87/53/82/411875382.db2.gz PEUKLTACPVBOFP-WHFBIAKZSA-N 0 0 216.335 1.216 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccnc(N)c1 ZINC000616615610 411971605 /nfs/dbraw/zinc/97/16/05/411971605.db2.gz CJKYCMFBVPBSGT-VIFPVBQESA-N 0 0 220.276 1.270 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccc(N)nc1 ZINC000616616036 411972016 /nfs/dbraw/zinc/97/20/16/411972016.db2.gz MKJUVDSZHKHRSB-VIFPVBQESA-N 0 0 220.276 1.270 10 0 BDAERN CCCc1nccnc1N1C[C@H](C)[C@@](C)(CO)C1 ZINC000664598131 411995214 /nfs/dbraw/zinc/99/52/14/411995214.db2.gz VGZSYDHRZYNVIG-SMDDNHRTSA-N 0 0 249.358 1.884 10 0 BDAERN OCC1CC(Nc2ncnc3c2CCCCC3)C1 ZINC000664644510 412004866 /nfs/dbraw/zinc/00/48/66/412004866.db2.gz FKZNVQSGQDYNAY-UHFFFAOYSA-N 0 0 247.342 1.928 10 0 BDAERN CC[C@@H](O)c1ccccc1O[C@@H]1CCOC1=O ZINC000035626035 170939012 /nfs/dbraw/zinc/93/90/12/170939012.db2.gz YGTOGLLPGATELM-ZYHUDNBSSA-N 0 0 236.267 1.824 10 0 BDAERN CC[C@@H]1CCCCN1C(=O)c1c[nH]nc1N ZINC000037083748 170962365 /nfs/dbraw/zinc/96/23/65/170962365.db2.gz KASIJYVKTWCCPK-MRVPVSSYSA-N 0 0 222.292 1.397 10 0 BDAERN CC[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C)O2)CCO1 ZINC000128210363 171068151 /nfs/dbraw/zinc/06/81/51/171068151.db2.gz CZTHBUXESJICSP-AXFHLTTASA-N 0 0 227.304 1.191 10 0 BDAERN CC[C@@H]1C[N@@H+]([C@H](C(=O)[O-])C(C)C)CCO1 ZINC000036770297 171095539 /nfs/dbraw/zinc/09/55/39/171095539.db2.gz 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BGDZSLLLTJRDCH-UHFFFAOYSA-N 0 0 210.233 1.032 10 0 BDAERN COc1nc(C)cc(N[C@@H](C)C(C)C)n1 ZINC000336662682 175389545 /nfs/dbraw/zinc/38/95/45/175389545.db2.gz CFXRSRLYPKSKFW-VIFPVBQESA-N 0 0 209.293 1.672 10 0 BDAERN COc1nc(Cl)nc(NC[C@@H]2CCCO2)n1 ZINC000061513968 175393019 /nfs/dbraw/zinc/39/30/19/175393019.db2.gz RDCKIPCJDXDXEW-LURJTMIESA-N 0 0 244.682 1.125 10 0 BDAERN COc1nc(Cl)nc(N[C@H](C)C2CC2)n1 ZINC000061514054 175393058 /nfs/dbraw/zinc/39/30/58/175393058.db2.gz KDPVORCQMVRQCJ-RXMQYKEDSA-N 0 0 228.683 1.744 10 0 BDAERN COc1nc(NC2CCCC2)nc(OC)n1 ZINC000061450887 175395468 /nfs/dbraw/zinc/39/54/68/175395468.db2.gz ITZCGWYVWFQXPM-UHFFFAOYSA-N 0 0 224.264 1.243 10 0 BDAERN COc1nc(N[C@H](C)CC(C)C)nc(OC)n1 ZINC000061451116 175396042 /nfs/dbraw/zinc/39/60/42/175396042.db2.gz NWTPVQXOQPSMFA-MRVPVSSYSA-N 0 0 240.307 1.735 10 0 BDAERN COc1ncccc1N[C@H]1CCO[C@@H]1C ZINC000096034070 175410709 /nfs/dbraw/zinc/41/07/09/175410709.db2.gz QFUHBLGDELMOOP-BDAKNGLRSA-N 0 0 208.261 1.680 10 0 BDAERN CS(=O)(=O)N1CCC[C@@H]1c1cccc(N)c1 ZINC000071494116 175427029 /nfs/dbraw/zinc/42/70/29/175427029.db2.gz UAMRZWCEEQRCOC-LLVKDONJSA-N 0 0 240.328 1.365 10 0 BDAERN CS(=O)(=O)Nc1ccc2c(c1)CCN2 ZINC000036288086 175433711 /nfs/dbraw/zinc/43/37/11/175433711.db2.gz UEYXGMSQRCMPCP-UHFFFAOYSA-N 0 0 212.274 1.026 10 0 BDAERN CSc1ccnc(C(N)=O)c1OC1CC1 ZINC000095733168 175584160 /nfs/dbraw/zinc/58/41/60/175584160.db2.gz GPYLYZTWSLMNBY-UHFFFAOYSA-N 0 0 224.285 1.444 10 0 BDAERN CSc1cncc(C(N)=O)c1OC1CC1 ZINC000095733293 175585398 /nfs/dbraw/zinc/58/53/98/175585398.db2.gz RBSCTDSNRRCCHA-UHFFFAOYSA-N 0 0 224.285 1.444 10 0 BDAERN CSc1cncc(N[C@@H]2CCO[C@H]2C)n1 ZINC000132948442 175586121 /nfs/dbraw/zinc/58/61/21/175586121.db2.gz SQQPUPTZOGCINI-JGVFFNPUSA-N 0 0 225.317 1.788 10 0 BDAERN CSc1nc(C)c(Cl)c(CO)n1 ZINC000098178075 175587753 /nfs/dbraw/zinc/58/77/53/175587753.db2.gz QWWKMKOEPSJNRR-UHFFFAOYSA-N 0 0 204.682 1.653 10 0 BDAERN CSc1nnc(-c2nnc(N)s2)s1 ZINC000082298147 175590977 /nfs/dbraw/zinc/59/09/77/175590977.db2.gz JPQNKRHUZXGJPH-UHFFFAOYSA-N 0 0 231.331 1.361 10 0 BDAERN C[C@@H](NC(=O)C1CC1)c1ccc(N)cc1 ZINC000032010284 175826383 /nfs/dbraw/zinc/82/63/83/175826383.db2.gz YKUOLDTWKAFPDB-MRVPVSSYSA-N 0 0 204.273 1.856 10 0 BDAERN C[C@@H](NC(=O)Nc1cccnn1)[C@H]1CCCO1 ZINC000120373536 175840884 /nfs/dbraw/zinc/84/08/84/175840884.db2.gz RMRZZCYRGLYZLF-RKDXNWHRSA-N 0 0 236.275 1.166 10 0 BDAERN C[C@@H](NC(=O)c1cnc(N)c(Cl)c1)C1CC1 ZINC000050702390 175852560 /nfs/dbraw/zinc/85/25/60/175852560.db2.gz MEOPVQQLLQPSBW-ZCFIWIBFSA-N 0 0 239.706 1.846 10 0 BDAERN C[C@@H](N[C@@H]1CCCNC1=O)c1ccco1 ZINC000050394386 175913997 /nfs/dbraw/zinc/91/39/97/175913997.db2.gz QZBGBSQDDIDSJQ-RKDXNWHRSA-N 0 0 208.261 1.209 10 0 BDAERN C[C@@H](Nc1cc(Cl)nc(N)n1)[C@H]1CCCO1 ZINC000046015511 175929380 /nfs/dbraw/zinc/92/93/80/175929380.db2.gz WRCJLPWMKSVZKY-RNFRBKRXSA-N 0 0 242.710 1.692 10 0 BDAERN C[C@@H](Nc1ccn(C)n1)c1cccnc1 ZINC000037471894 175934561 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/nfs/dbraw/zinc/24/85/53/176248553.db2.gz NBXRUZRZOWASQK-GHMZBOCLSA-N 0 0 249.310 1.571 10 0 BDAERN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NN ZINC000073654606 176253280 /nfs/dbraw/zinc/25/32/80/176253280.db2.gz AKSKXSTUGMWCHO-BDAKNGLRSA-N 0 0 229.324 1.095 10 0 BDAERN C[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@@H](C)O1 ZINC000068227132 176260605 /nfs/dbraw/zinc/26/06/05/176260605.db2.gz VURDQHVKMJVWEN-RKDXNWHRSA-N 0 0 208.261 1.264 10 0 BDAERN C[C@@H]1CN(C(=O)c2cccc(O)c2)C[C@@H](C)O1 ZINC000019837380 176261782 /nfs/dbraw/zinc/26/17/82/176261782.db2.gz RGXVKIDDDDZFKR-NXEZZACHSA-N 0 0 235.283 1.642 10 0 BDAERN C[C@@H]1CN(S(=O)(=O)CCC2CC2)C[C@@H](C)O1 ZINC000120299994 176313275 /nfs/dbraw/zinc/31/32/75/176313275.db2.gz GYQDQFHIWYESAO-NXEZZACHSA-N 0 0 247.360 1.226 10 0 BDAERN C[C@@H]1CN([C@@H]2Cc3ccccc3[C@@H]2[NH3+])CC[N@@H+]1C ZINC000104125926 176316962 /nfs/dbraw/zinc/31/69/62/176316962.db2.gz SVXQEAXYGKQMHJ-DFBGVHRSSA-N 0 0 245.370 1.247 10 0 BDAERN C[C@@H]1COCCN1C[C@@](C)(CO)c1ccccc1 ZINC000051293243 176337847 /nfs/dbraw/zinc/33/78/47/176337847.db2.gz QEJIVKSSPIAIRE-HIFRSBDPSA-N 0 0 249.354 1.657 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(F)cn1 ZINC000182815135 176345686 /nfs/dbraw/zinc/34/56/86/176345686.db2.gz SMPAKRPVNMULFF-RKDXNWHRSA-N 0 0 238.262 1.470 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(F)nc1 ZINC000130270152 176345933 /nfs/dbraw/zinc/34/59/33/176345933.db2.gz MTRDLTNANFYQJZ-RKDXNWHRSA-N 0 0 238.262 1.470 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1CC(=O)Nc1ccccc1 ZINC000077369707 176346001 /nfs/dbraw/zinc/34/60/01/176346001.db2.gz LUXHALLIRUBQJD-VXGBXAGGSA-N 0 0 248.326 1.734 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)Cc1ccsc1 ZINC000130972255 176346330 /nfs/dbraw/zinc/34/63/30/176346330.db2.gz SKTOONXBYPWKFP-NXEZZACHSA-N 0 0 239.340 1.926 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cccc(=O)[nH]1 ZINC000279532906 176346381 /nfs/dbraw/zinc/34/63/81/176346381.db2.gz WCWUPCODKCWDFT-RKDXNWHRSA-N 0 0 236.271 1.037 10 0 BDAERN C[C@@H]1C[C@@H](O)CC[C@@H]1NC(=O)c1ccccc1 ZINC000072194615 176380299 /nfs/dbraw/zinc/38/02/99/176380299.db2.gz TYFSOXNODYLMAL-WXHSDQCUSA-N 0 0 233.311 1.966 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)CCc1ccncc1 ZINC000076000724 176399615 /nfs/dbraw/zinc/39/96/15/176399615.db2.gz WKWOBILJMQNKFA-KOLCDFICSA-N 0 0 204.273 1.539 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)Nc1nc2ccccn2n1 ZINC000184399411 176402438 /nfs/dbraw/zinc/40/24/38/176402438.db2.gz NQBNRAZEDDNALR-SFYZADRCSA-N 0 0 231.259 1.259 10 0 BDAERN C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(N)=S)cc1 ZINC000019510991 176433041 /nfs/dbraw/zinc/43/30/41/176433041.db2.gz LCNCNMPIGHCWLN-GMSGAONNSA-N 0 0 234.324 1.915 10 0 BDAERN C[C@H](COCc1ccccc1)NC(N)=O ZINC000173984561 176713778 /nfs/dbraw/zinc/71/37/78/176713778.db2.gz PDADXHOEMGWRMJ-SECBINFHSA-N 0 0 208.261 1.260 10 0 BDAERN C[C@H](O)CCN(C)C(=O)[C@H]1CCC[C@H]1C ZINC000300215049 176957402 /nfs/dbraw/zinc/95/74/02/176957402.db2.gz IMGDURFRCOGKLV-VWYCJHECSA-N 0 0 213.321 1.652 10 0 BDAERN C[C@H](O)C[C@@H]1CCCN1C(=O)c1ccc(N)cc1 ZINC000272632160 176997423 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CC[C@H](C[N@@H+]1CCC[C@]1(C)C(=O)[O-])OC ZINC000386076605 487826066 /nfs/dbraw/zinc/82/60/66/487826066.db2.gz GDLIHYVHPYWUHW-MWLCHTKSSA-N 0 0 215.293 1.351 10 0 BDAERN CC(C)NC(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252800669 487834347 /nfs/dbraw/zinc/83/43/47/487834347.db2.gz XWYPDEKZTARNRG-JGPRNRPPSA-N 0 0 238.331 1.063 10 0 BDAERN CN1c2cc(C=O)ccc2NC(=O)C(C)(C)C1=O ZINC000222023144 487860941 /nfs/dbraw/zinc/86/09/41/487860941.db2.gz JEPWCALSFRVJLY-UHFFFAOYSA-N 0 0 246.266 1.440 10 0 BDAERN CC[C@@](C)(O)CN1CCO[C@@H](C(F)(F)F)C1 ZINC000682028339 487881914 /nfs/dbraw/zinc/88/19/14/487881914.db2.gz FXZMMCONBAZFCJ-RKDXNWHRSA-N 0 0 241.253 1.411 10 0 BDAERN C[C@H]1C[C@@H]1C(=O)N1CCC[C@@H]1CCCO ZINC000052758627 487935797 /nfs/dbraw/zinc/93/57/97/487935797.db2.gz XOBCRPDWYFANND-AXFHLTTASA-N 0 0 211.305 1.406 10 0 BDAERN CN1C(=O)Cc2ccc(Cl)cc2C1=O ZINC000034383770 322900637 /nfs/dbraw/zinc/90/06/37/322900637.db2.gz RWHYYPKVIPTMDF-UHFFFAOYSA-N 0 0 209.632 1.495 10 0 BDAERN Cc1cccnc1CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000152735186 323014000 /nfs/dbraw/zinc/01/40/00/323014000.db2.gz OXNZPAXUJDHLJO-CMPLNLGQSA-N 0 0 234.299 1.574 10 0 BDAERN C[C@@H]1CN(C[C@H](O)CC(F)(F)F)C[C@@H](C)O1 ZINC000188573993 323091408 /nfs/dbraw/zinc/09/14/08/323091408.db2.gz VCPXTHIACJXBQE-IWSPIJDZSA-N 0 0 241.253 1.409 10 0 BDAERN O=C(Nc1ccccc1Cl)[C@@H]1CNC(=O)C1 ZINC000110341155 323116623 /nfs/dbraw/zinc/11/66/23/323116623.db2.gz VCEGZRYDUPBUSQ-ZETCQYMHSA-N 0 0 238.674 1.415 10 0 BDAERN O=C(Nc1ccc(F)c(F)c1)[C@H]1CNC(=O)C1 ZINC000110342256 323116675 /nfs/dbraw/zinc/11/66/75/323116675.db2.gz AORPINDXCURHNC-ZCFIWIBFSA-N 0 0 240.209 1.039 10 0 BDAERN CCOc1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110355499 323117030 /nfs/dbraw/zinc/11/70/30/323117030.db2.gz ZRBOBQVXQFMSIP-VIFPVBQESA-N 0 0 248.282 1.160 10 0 BDAERN CC(C)Cc1nc2n(c1CO)CCCC2 ZINC000259139668 323146590 /nfs/dbraw/zinc/14/65/90/323146590.db2.gz TWDVYGIVJYEAFK-UHFFFAOYSA-N 0 0 208.305 1.910 10 0 BDAERN Cc1cccc(CNC(=O)[C@@H]2CC[C@H](C)O2)n1 ZINC000133488130 323167403 /nfs/dbraw/zinc/16/74/03/323167403.db2.gz HEYBPCFHYSRNFF-JQWIXIFHSA-N 0 0 234.299 1.574 10 0 BDAERN Cc1cc(C)nc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)n1 ZINC000398967407 323195489 /nfs/dbraw/zinc/19/54/89/323195489.db2.gz YGKXHRQHPPNMFP-RWMBFGLXSA-N 0 0 247.342 1.691 10 0 BDAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@H]([NH3+])C1CCC1 ZINC000399107880 323196973 /nfs/dbraw/zinc/19/69/73/323196973.db2.gz YIMWSVNEEURIRB-OUAUKWLOSA-N 0 0 210.321 1.419 10 0 BDAERN Cc1cnccc1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399234666 323200992 /nfs/dbraw/zinc/20/09/92/323200992.db2.gz GZBODJIIWSBVRW-WDEREUQCSA-N 0 0 234.299 1.375 10 0 BDAERN CC(C)CCOCC[N@@H+]1C[C@H](O)CC[C@H]1C ZINC000399245436 323201790 /nfs/dbraw/zinc/20/17/90/323201790.db2.gz NHPGJRFQSXCKQE-CHWSQXEVSA-N 0 0 229.364 1.894 10 0 BDAERN C[C@H]1CC[C@H](O)CN1C(=O)c1ccccc1O ZINC000399290556 323202747 /nfs/dbraw/zinc/20/27/47/323202747.db2.gz MJGVKJGAUMSMKC-UWVGGRQHSA-N 0 0 235.283 1.378 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N(C)[C@@H]2CCSC2)O1 ZINC000162611472 323632237 /nfs/dbraw/zinc/63/22/37/323632237.db2.gz BOZRPTFXYLKGGT-BBBLOLIVSA-N 0 0 229.345 1.518 10 0 BDAERN OC1CC(CNc2nccc3nccnc32)C1 ZINC000528220274 323784294 /nfs/dbraw/zinc/78/42/94/323784294.db2.gz LMGPTFGZJXXTCZ-UHFFFAOYSA-N 0 0 230.271 1.208 10 0 BDAERN CCCc1cc(=O)n2c(n1)CC[C@H](C)C2 ZINC000536950211 323952994 /nfs/dbraw/zinc/95/29/94/323952994.db2.gz DPGQVKFANMZNOW-VIFPVBQESA-N 0 0 206.289 1.778 10 0 BDAERN C[C@@H]1C[C@@](O)(Cc2nc(C3CC3)no2)[C@@H](C)O1 ZINC000536956308 323967141 /nfs/dbraw/zinc/96/71/41/323967141.db2.gz WADCWXILBZNKRC-DNSOKLHBSA-N 0 0 238.287 1.418 10 0 BDAERN CC(C)C[C@H](CCO)CNC(=O)N[C@H]1C[C@H]1C ZINC000120940923 323998292 /nfs/dbraw/zinc/99/82/92/323998292.db2.gz XIFNTQDJRSHRHG-WOPDTQHZSA-N 0 0 242.363 1.739 10 0 BDAERN CCCNC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000060938814 324053485 /nfs/dbraw/zinc/05/34/85/324053485.db2.gz MCZXZGYRDIFPCK-BDAKNGLRSA-N 0 0 200.282 1.263 10 0 BDAERN C[C@H]1CC[C@H](C(=O)Nc2ccccn2)O1 ZINC000126454876 324698737 /nfs/dbraw/zinc/69/87/37/324698737.db2.gz GWHKBOARVUWQFE-DTWKUNHWSA-N 0 0 206.245 1.588 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)CSCc1cscn1 ZINC000129424408 324948194 /nfs/dbraw/zinc/94/81/94/324948194.db2.gz FZPDKJSSONYTEO-CBAPKCEASA-N 0 0 242.369 1.901 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1cccc2c1OCO2 ZINC000075512595 325298311 /nfs/dbraw/zinc/29/83/11/325298311.db2.gz JRLMIWCBNALXIR-APPZFPTMSA-N 0 0 219.240 1.554 10 0 BDAERN CC(C)OC(=O)CCN1[C@@H](C)COC[C@@H]1C ZINC000075766224 325309984 /nfs/dbraw/zinc/30/99/84/325309984.db2.gz SLHYRNDXAOREAH-QWRGUYRKSA-N 0 0 229.320 1.437 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)NC[C@H]1CC=CCC1 ZINC000134409649 325357735 /nfs/dbraw/zinc/35/77/35/325357735.db2.gz DKCFSXFOUDWEQN-SDDRHHMPSA-N 0 0 238.331 1.819 10 0 BDAERN CC1CC(C(=O)N[C@H]2C[C@@H](O)C2(C)C)C1 ZINC000547659167 325380828 /nfs/dbraw/zinc/38/08/28/325380828.db2.gz SCUZUAYCNGOGEF-HORUIINNSA-N 0 0 211.305 1.308 10 0 BDAERN CCN(CC)C(=O)NCCOC1CCCC1 ZINC000136135971 325443115 /nfs/dbraw/zinc/44/31/15/325443115.db2.gz IULVGCLLBKURKE-UHFFFAOYSA-N 0 0 228.336 1.997 10 0 BDAERN CC(C)[C@](C)(O)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000246083242 325540827 /nfs/dbraw/zinc/54/08/27/325540827.db2.gz UGBVZIDKNQRSFJ-JFGNBEQYSA-N 0 0 229.320 1.077 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1CCCCO1 ZINC000246132274 325545461 /nfs/dbraw/zinc/54/54/61/325545461.db2.gz BDKWTDPTYNIDPK-GMTAPVOTSA-N 0 0 227.304 1.191 10 0 BDAERN C[C@H](NC(=O)[C@@H]1C[C@H]1C1CC1)[C@@H]1CCCO1 ZINC000246534096 325571081 /nfs/dbraw/zinc/57/10/81/325571081.db2.gz POLSMQGQGCMGAG-IXLVHKGHSA-N 0 0 223.316 1.716 10 0 BDAERN COC[C@H](C)C(=O)NC[C@]1(C)CCCS1 ZINC000154276892 326138098 /nfs/dbraw/zinc/13/80/98/326138098.db2.gz FGCLDTSWUWMHRA-ONGXEEELSA-N 0 0 231.361 1.671 10 0 BDAERN Cc1[nH]nc(NC(=O)[C@H]2CC[C@@H](C)O2)c1C ZINC000158160718 326310522 /nfs/dbraw/zinc/31/05/22/326310522.db2.gz ARGHTXDNEBAOLC-HZGVNTEJSA-N 0 0 223.276 1.533 10 0 BDAERN CCc1nnc(CN2CCS[C@@H](C)C2)[nH]1 ZINC000158282307 326314646 /nfs/dbraw/zinc/31/46/46/326314646.db2.gz PNMGEJSNCMTIJS-QMMMGPOBSA-N 0 0 226.349 1.304 10 0 BDAERN C[NH2+][C@@H](C)C(=O)c1ccc(O)c(OC)c1 ZINC000065742926 488014271 /nfs/dbraw/zinc/01/42/71/488014271.db2.gz GIQCAMWUCKLMPC-ZETCQYMHSA-N 0 0 209.245 1.191 10 0 in-vitro BDAERN CN1NCCc2c(-c3ccccn3)ncnc21 ZINC000147658946 488044182 /nfs/dbraw/zinc/04/41/82/488044182.db2.gz VIWOQNXAJZXIMJ-UHFFFAOYSA-N 0 0 227.271 1.036 10 0 BDAERN C[C@@H]1CN(C(=O)NCCC2(C)CC2)C[C@H]1CO ZINC000408287063 488053782 /nfs/dbraw/zinc/05/37/82/488053782.db2.gz OTIPUFDHSZNWDQ-MNOVXSKESA-N 0 0 240.347 1.446 10 0 BDAERN O[C@@]12CCCC[C@H]1CN(c1cnccn1)CC2 ZINC000220343009 488055240 /nfs/dbraw/zinc/05/52/40/488055240.db2.gz DCCUOBILNPOUNT-WCQYABFASA-N 0 0 233.315 1.608 10 0 BDAERN CC1CC(C(=O)NC[C@H]2CCCC[C@@H]2O)C1 ZINC000084768894 488093902 /nfs/dbraw/zinc/09/39/02/488093902.db2.gz CCFVCRPQZJPMMZ-RSJDFQLWSA-N 0 0 225.332 1.700 10 0 BDAERN CCCC[C@@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136418517 488102440 /nfs/dbraw/zinc/10/24/40/488102440.db2.gz KTBXCGYMSLXQRU-VHSXEESVSA-N 0 0 244.335 1.119 10 0 BDAERN Cc1cnccc1CC[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000397529373 488121429 /nfs/dbraw/zinc/12/14/29/488121429.db2.gz KITPJYKTGARTHT-CQSZACIVSA-N 0 0 248.326 1.872 10 0 BDAERN Cc1cccnc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000674237006 487530117 /nfs/dbraw/zinc/53/01/17/487530117.db2.gz ITQXFNLWDAUJJK-QWRGUYRKSA-N 0 0 234.299 1.423 10 0 BDAERN CCc1ccc(CN2CCOC[C@@H]2CO)cc1 ZINC000168897222 487550959 /nfs/dbraw/zinc/55/09/59/487550959.db2.gz AJWGGCYSJNIECD-AWEZNQCLSA-N 0 0 235.327 1.442 10 0 BDAERN O=C(CC1CCC1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673905984 487474744 /nfs/dbraw/zinc/47/47/44/487474744.db2.gz PKVBXUUMGAFQCZ-GHMZBOCLSA-N 0 0 211.305 1.596 10 0 BDAERN CNc1ccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)cn1 ZINC000393929388 487477206 /nfs/dbraw/zinc/47/72/06/487477206.db2.gz GZRRRSLSJWBRKV-ILWJIGKKSA-N 0 0 231.299 1.530 10 0 BDAERN CCC1(C(=O)N[C@@H]2CCC[C@H](O)C2)CC1 ZINC000674082831 487513468 /nfs/dbraw/zinc/51/34/68/487513468.db2.gz LGGANRJCUGJTBU-ZJUUUORDSA-N 0 0 211.305 1.596 10 0 BDAERN Nc1ccc2cnn(CC(F)(F)F)c(=O)c2c1 ZINC000146655818 490044920 /nfs/dbraw/zinc/04/49/20/490044920.db2.gz PKAPQUAOLFGCNY-UHFFFAOYSA-N 0 0 243.188 1.541 10 0 BDAERN C[C@@H]1CCC[N@H+](Cc2oncc2C(=O)[O-])C1 ZINC000077055660 488147748 /nfs/dbraw/zinc/14/77/48/488147748.db2.gz QVARHTCRXVBJNC-MRVPVSSYSA-N 0 0 224.260 1.605 10 0 BDAERN O=C(NCc1cocn1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000397810639 488155101 /nfs/dbraw/zinc/15/51/01/488155101.db2.gz GHXDGWFDWJQCIX-AYMMMOKOSA-N 0 0 206.245 1.337 10 0 BDAERN CNc1ccc(C(=O)NCC[C@@H]2CCCO2)cn1 ZINC000050787541 488169727 /nfs/dbraw/zinc/16/97/27/488169727.db2.gz WBYVBZMHZJHSOB-NSHDSACASA-N 0 0 249.314 1.422 10 0 BDAERN Cc1cc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)[nH]n1 ZINC000668732819 488174129 /nfs/dbraw/zinc/17/41/29/488174129.db2.gz JBNILCYIIQXRNL-ILWJIGKKSA-N 0 0 219.288 1.380 10 0 BDAERN NC(=O)C12C3C4C1C1C2C3C41c1ccccc1 ZINC000034521239 488198448 /nfs/dbraw/zinc/19/84/48/488198448.db2.gz CNFSVUOWSIJNKY-UHFFFAOYSA-N 0 0 223.275 1.161 10 0 BDAERN CC(C)(CN1CCO[C@H](CO)C1)c1ccccc1 ZINC000678828983 488289174 /nfs/dbraw/zinc/28/91/74/488289174.db2.gz ODURAIAWRLBYQM-AWEZNQCLSA-N 0 0 249.354 1.657 10 0 BDAERN CN1CCn2ncc(Br)c21 ZINC000107144308 488351959 /nfs/dbraw/zinc/35/19/59/488351959.db2.gz WMZMFGZVTIQWJV-UHFFFAOYSA-N 0 0 202.055 1.095 10 0 BDAERN CC[C@H](NC(=O)[C@@H]1CNC(=O)C1)c1ccccc1 ZINC000110350444 490105602 /nfs/dbraw/zinc/10/56/02/490105602.db2.gz VZGHAJGZULNFAK-RYUDHWBXSA-N 0 0 246.310 1.390 10 0 BDAERN Cn1nccc1CNc1ccc2nccn2n1 ZINC000091428356 490192705 /nfs/dbraw/zinc/19/27/05/490192705.db2.gz VHOMIWSBKSZHQT-UHFFFAOYSA-N 0 0 228.259 1.075 10 0 BDAERN CC(C)c1nccnc1NCc1cncn1C ZINC000413293410 490199014 /nfs/dbraw/zinc/19/90/14/490199014.db2.gz BOPWQLKLQUFLLA-UHFFFAOYSA-N 0 0 231.303 1.368 10 0 BDAERN OCC[C@@H]1CCN(c2ncnc3c2CCCC3)C1 ZINC000217808207 490484888 /nfs/dbraw/zinc/48/48/88/490484888.db2.gz MBNZQJIVTZDUEG-NSHDSACASA-N 0 0 247.342 1.564 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000300393941 490559556 /nfs/dbraw/zinc/55/95/56/490559556.db2.gz ILWIUVBCLCZBAW-VPOLOUISSA-N 0 0 211.305 1.310 10 0 BDAERN CCCc1nccnc1N[C@H](C)C[S@](C)=O ZINC000596191906 491080495 /nfs/dbraw/zinc/08/04/95/491080495.db2.gz BXYDJDFWOMOGBP-ABKXIKBNSA-N 0 0 241.360 1.030 10 0 BDAERN [NH3+][C@H]1CC[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)C1 ZINC000091546820 491131023 /nfs/dbraw/zinc/13/10/23/491131023.db2.gz JKZVDZZSDOTADT-SCZZXKLOSA-N 0 0 248.282 1.451 10 0 BDAERN COCc1nc(CN[C@]2(C)CCOC2)cs1 ZINC000126320548 491131840 /nfs/dbraw/zinc/13/18/40/491131840.db2.gz PKZPMNIVZRLFJD-LLVKDONJSA-N 0 0 242.344 1.558 10 0 BDAERN C[C@@H]1NC(=O)CC[C@H]1Nc1ncc(Cl)s1 ZINC000309111646 491144922 /nfs/dbraw/zinc/14/49/22/491144922.db2.gz JXKQLFWCMFCWGC-NTSWFWBYSA-N 0 0 245.735 1.876 10 0 BDAERN CNCc1csc(C(=O)[C@@H](C)OC)n1 ZINC000757123788 582498282 /nfs/dbraw/zinc/49/82/82/582498282.db2.gz KDICYXNYSCBJQB-ZCFIWIBFSA-N 0 0 214.290 1.080 10 0 BDAERN C[C@H](CCO)Nc1ccc2c(c1)CCN2C ZINC000757126485 582500806 /nfs/dbraw/zinc/50/08/06/582500806.db2.gz FWRXIKCVCHLWKE-SNVBAGLBSA-N 0 0 220.316 1.862 10 0 BDAERN OCc1nnn(C2CC2)c1C1CCCC1 ZINC000757138331 582517379 /nfs/dbraw/zinc/51/73/79/582517379.db2.gz SZKWTLRPOSRKPT-UHFFFAOYSA-N 0 0 207.277 1.763 10 0 BDAERN C[C@@H]1CNc2nc(C(F)(F)F)nn2C1 ZINC000235331972 582559579 /nfs/dbraw/zinc/55/95/79/582559579.db2.gz RRUCVKWCGJWRLP-SCSAIBSYSA-N 0 0 206.171 1.359 10 0 BDAERN Clc1cnc([C@H]2NCCc3nc[nH]c32)s1 ZINC000400501688 582579554 /nfs/dbraw/zinc/57/95/54/582579554.db2.gz HKIXYLWOONGWGL-QMMMGPOBSA-N 0 0 240.719 1.755 10 0 BDAERN Cc1cc(N)nn1CCC[C@@H]1CCCO1 ZINC000300866281 582594787 /nfs/dbraw/zinc/59/47/87/582594787.db2.gz JVXCTXJLUZAWDV-SNVBAGLBSA-N 0 0 209.293 1.733 10 0 BDAERN COC(=O)c1nc(C2CC2)nc(Cl)c1OC ZINC000400576970 534345417 /nfs/dbraw/zinc/34/54/17/534345417.db2.gz XMUMQDABKGWXTA-UHFFFAOYSA-N 0 0 242.662 1.803 10 0 BDAERN CCN[C@@](C)(C(=O)OC)c1c(F)cccc1F ZINC000037446732 520130269 /nfs/dbraw/zinc/13/02/69/520130269.db2.gz ZQPVLDKBBPAWQX-GFCCVEGCSA-N 0 0 243.253 1.963 10 0 BDAERN CCOCn1cc(Br)cn1 ZINC000062701656 520226562 /nfs/dbraw/zinc/22/65/62/520226562.db2.gz XZOCERGYHRTMPB-UHFFFAOYSA-N 0 0 205.055 1.640 10 0 BDAERN Cc1nsc(N2CCC[C@H](O)[C@H]2C)n1 ZINC000307600771 534503955 /nfs/dbraw/zinc/50/39/55/534503955.db2.gz RLOFPQIBBYASAH-SVRRBLITSA-N 0 0 213.306 1.196 10 0 BDAERN CN(C)[C@@H](CO)c1cc(F)ccc1F ZINC000095532665 522034474 /nfs/dbraw/zinc/03/44/74/522034474.db2.gz FDLVAYFFEXAVNL-JTQLQIEISA-N 0 0 201.216 1.560 10 0 BDAERN CC(=O)N[C@H]1CCCN(c2cc(C)c(C)nn2)C1 ZINC000302261011 534665382 /nfs/dbraw/zinc/66/53/82/534665382.db2.gz DHVLBTPBMXGTOW-LBPRGKRZSA-N 0 0 248.330 1.198 10 0 BDAERN Cc1cnn(CCNc2nccnc2C(C)C)c1 ZINC000472344494 534742350 /nfs/dbraw/zinc/74/23/50/534742350.db2.gz TXJJCAHANWWSSV-UHFFFAOYSA-N 0 0 245.330 1.639 10 0 BDAERN Cc1ccc(O)c(S(=O)(=O)N2CCCC2)c1 ZINC000057340225 525360155 /nfs/dbraw/zinc/36/01/55/525360155.db2.gz ABEUKIPBEJQDHP-UHFFFAOYSA-N 0 0 241.312 1.485 10 0 BDAERN Cc1c(Br)cnn1C[C@@H](C)O ZINC000072219939 525529489 /nfs/dbraw/zinc/52/94/89/525529489.db2.gz BLQHIBUXYIMVPY-RXMQYKEDSA-N 0 0 219.082 1.335 10 0 BDAERN Cc1ccc([C@@H]([NH3+])c2nc(=O)o[n-]2)cc1F ZINC000095533046 525768253 /nfs/dbraw/zinc/76/82/53/525768253.db2.gz JYRXBKBGHWIORX-MRVPVSSYSA-N 0 0 223.207 1.271 10 0 BDAERN COc1cccc(CCNC(N)=S)c1 ZINC000138334002 525900454 /nfs/dbraw/zinc/90/04/54/525900454.db2.gz OHPWYSLPQXKQJJ-UHFFFAOYSA-N 0 0 210.302 1.071 10 0 BDAERN Cc1ccc2c(c1)[C@@]1(O[C@H](C)[C@H](C)O1)C(=O)N2 ZINC000251226442 526195623 /nfs/dbraw/zinc/19/56/23/526195623.db2.gz KHFLHPVOIAZVFU-WOFXILAISA-N 0 0 233.267 1.924 10 0 BDAERN CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]2OCC[C@H]21 ZINC000306494274 526422460 /nfs/dbraw/zinc/42/24/60/526422460.db2.gz AZVUIRLOAUPNHF-UTLUCORTSA-N 0 0 243.303 1.146 10 0 BDAERN NC(=O)NCc1ccc(F)cc1Cl ZINC000229007751 526938995 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BDAERN Nc1cccc([C@H]2CCC[NH2+][C@H]2C(=O)[O-])c1 ZINC000757214294 586440115 /nfs/dbraw/zinc/44/01/15/586440115.db2.gz LVZYVDNMVSEZBO-GHMZBOCLSA-N 0 0 220.272 1.189 10 0 BDAERN CC(=O)c1ccc([C@@H]2C[NH2+]CC[C@@H]2C(=O)[O-])cc1 ZINC000757217580 586441488 /nfs/dbraw/zinc/44/14/88/586441488.db2.gz SNAPRZLWJCHJQN-STQMWFEESA-N 0 0 247.294 1.667 10 0 BDAERN CC(=O)c1ccc([C@H]2C[NH2+]CC[C@H]2C(=O)[O-])cc1 ZINC000757217572 586441906 /nfs/dbraw/zinc/44/19/06/586441906.db2.gz SNAPRZLWJCHJQN-CHWSQXEVSA-N 0 0 247.294 1.667 10 0 BDAERN CC(=O)c1ccc([C@@H]2CC[C@@H](C(=O)[O-])[NH2+]C2)cc1 ZINC000757219944 586442266 /nfs/dbraw/zinc/44/22/66/586442266.db2.gz ZLSJMIGCFHLJPX-OLZOCXBDSA-N 0 0 247.294 1.809 10 0 BDAERN C[C@@H]1N[C@@H](c2ccc(C(=O)[O-])cc2)CC[C@H]1[NH3+] ZINC000757233044 586443451 /nfs/dbraw/zinc/44/34/51/586443451.db2.gz JMJXDPAPISJJOB-XXILOJSOSA-N 0 0 234.299 1.525 10 0 BDAERN CCn1cc([C@@H]2C[C@H](C(=O)[O-])CC[NH2+]2)cn1 ZINC000757239640 586444371 /nfs/dbraw/zinc/44/43/71/586444371.db2.gz 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BDAERN Cc1c[nH]nc1C[N@H+]1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC000715426054 969081751 /nfs/dbraw/zinc/08/17/51/969081751.db2.gz LAYLEEXVLUASRP-WCBMZHEXSA-N 0 0 237.303 1.261 10 0 BDAERN C[C@H]([NH2+]CCC(=O)[O-])c1ccns1 ZINC000715969972 969085577 /nfs/dbraw/zinc/08/55/77/969085577.db2.gz UKVVAQZFUDMJJP-LURJTMIESA-N 0 0 200.263 1.268 10 0 BDAERN Cc1coc(C[N@@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000718055018 969098058 /nfs/dbraw/zinc/09/80/58/969098058.db2.gz XWILZTVCDZAHEN-SNVBAGLBSA-N 0 0 209.245 1.637 10 0 BDAERN O=C([O-])CCC[NH2+][C@@H](CCO)C1CCCCC1 ZINC000725059712 969128654 /nfs/dbraw/zinc/12/86/54/969128654.db2.gz PYFPTDKZIHNMIJ-LBPRGKRZSA-N 0 0 243.347 1.772 10 0 BDAERN CCC[C@](C)([NH2+]C[C@H]1CCCC[C@H]1O)C(=O)[O-] ZINC000393390915 972592874 /nfs/dbraw/zinc/59/28/74/972592874.db2.gz SEPCXFKYPTZVHT-WZRBSPASSA-N 0 0 243.347 1.771 10 0 BDAERN O=C([O-])CC[N@@H+]1CCSC2(CCOCC2)C1 ZINC000393788643 972640158 /nfs/dbraw/zinc/64/01/58/972640158.db2.gz JYJBVXDEIUMUOD-UHFFFAOYSA-N 0 0 245.344 1.059 10 0 BDAERN CC(C)n1nccc1C[N@H+](C)C(C)(C)C(=O)[O-] ZINC000394564292 972720011 /nfs/dbraw/zinc/72/00/11/972720011.db2.gz OBVORACWMDEQRG-UHFFFAOYSA-N 0 0 239.319 1.759 10 0 BDAERN CC(C)(C)[C@@H]([NH2+]CCC1CCOCC1)C(=O)[O-] ZINC000395607515 972810849 /nfs/dbraw/zinc/81/08/49/972810849.db2.gz FLQKTWWXCARLHP-NSHDSACASA-N 0 0 243.347 1.892 10 0 BDAERN C[C@@H](O)CCC[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395644650 972817162 /nfs/dbraw/zinc/81/71/62/972817162.db2.gz YOIVXPBENZMUHZ-RKDXNWHRSA-N 0 0 217.309 1.236 10 0 BDAERN Cc1ccc(C[NH2+][C@H](C(=O)[O-])C(C)(C)C)cn1 ZINC000395677088 972820651 /nfs/dbraw/zinc/82/06/51/972820651.db2.gz NSTOMXAJDUPSGQ-LLVKDONJSA-N 0 0 236.315 1.979 10 0 BDAERN CC(C)(CC[NH2+][C@@H]1CCCC[C@H]1O)C(=O)[O-] ZINC000395670753 972820952 /nfs/dbraw/zinc/82/09/52/972820952.db2.gz JXJKQGMYQUBJDD-NXEZZACHSA-N 0 0 229.320 1.380 10 0 BDAERN C[C@@H](O)CC[N@H+](C)CCC(C)(C)C(=O)[O-] ZINC000395804483 972832617 /nfs/dbraw/zinc/83/26/17/972832617.db2.gz HQRLINDITBLUQG-SECBINFHSA-N 0 0 217.309 1.190 10 0 BDAERN CCC(O)(CC)C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395965671 972844503 /nfs/dbraw/zinc/84/45/03/972844503.db2.gz KTHJROBGPHWHIP-UHFFFAOYSA-N 0 0 231.336 1.628 10 0 BDAERN CC[C@]1([NH2+]CCC(C)(C)C(=O)[O-])CCOC1 ZINC000396018938 972847678 /nfs/dbraw/zinc/84/76/78/972847678.db2.gz IGPQPWFKPIHANV-LBPRGKRZSA-N 0 0 229.320 1.646 10 0 BDAERN CN(C)C1(C[NH2+]C2CCC(C(=O)[O-])CC2)CC1 ZINC000397791603 973021140 /nfs/dbraw/zinc/02/11/40/973021140.db2.gz AEGVHBILXMRVBE-UHFFFAOYSA-N 0 0 240.347 1.314 10 0 BDAERN O=C([O-])[C@H]([NH2+][C@@H]1CCCC1(F)F)C1CC1 ZINC000398010046 973052069 /nfs/dbraw/zinc/05/20/69/973052069.db2.gz BFBWUCCCAUSSEF-HTQZYQBOSA-N 0 0 219.231 1.627 10 0 BDAERN CCCC[C@@H]([NH2+]Cc1conc1C)C(=O)[O-] ZINC000398021955 973053047 /nfs/dbraw/zinc/05/30/47/973053047.db2.gz VTURFUGVVLWIKF-SNVBAGLBSA-N 0 0 226.276 1.716 10 0 BDAERN CC[C@@H]([NH2+][C@H]1CCCC1(F)F)C(=O)[O-] ZINC000398101631 973069454 /nfs/dbraw/zinc/06/94/54/973069454.db2.gz ZJUSPVRZNWCRRW-RQJHMYQMSA-N 0 0 207.220 1.627 10 0 BDAERN CC[C@@H]([NH2+]CCCOC(F)F)C(=O)[O-] ZINC000398138595 973073885 /nfs/dbraw/zinc/07/38/85/973073885.db2.gz SRNAQTWJYZSWSU-ZCFIWIBFSA-N 0 0 211.208 1.069 10 0 BDAERN CCCC[C@H]([NH2+]CCOC(F)(F)F)C(=O)[O-] ZINC000398286661 973104280 /nfs/dbraw/zinc/10/42/80/973104280.db2.gz UVFAJONYTKPAEW-ZETCQYMHSA-N 0 0 243.225 1.756 10 0 BDAERN O=C([O-])CCCC[N@H+]1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398708152 973166122 /nfs/dbraw/zinc/16/61/22/973166122.db2.gz NSNJQAXROFWKKG-TUAOUCFPSA-N 0 0 241.331 1.334 10 0 BDAERN O=C([O-])c1cnoc1C[NH+]1C2CCC1CC2 ZINC000399490819 973222394 /nfs/dbraw/zinc/22/23/94/973222394.db2.gz AFVHMOZXFAFMMO-UHFFFAOYSA-N 0 0 222.244 1.500 10 0 BDAERN C[N@@H+](Cc1ccccc1C(=O)[O-])C[C@@H]1CCOC1 ZINC000399572981 973228319 /nfs/dbraw/zinc/22/83/19/973228319.db2.gz ZUGOEBFKWRSPME-NSHDSACASA-N 0 0 249.310 1.853 10 0 BDAERN Cc1cccc(CC[NH2+][C@H](C(=O)[O-])C(C)C)n1 ZINC000399665635 973233987 /nfs/dbraw/zinc/23/39/87/973233987.db2.gz IXVKIPCWHBOIMO-LBPRGKRZSA-N 0 0 236.315 1.631 10 0 BDAERN O=C([O-])CC[N@@H+]1CCO[C@@H](C(F)(F)F)CC1 ZINC000687555532 976147030 /nfs/dbraw/zinc/14/70/30/976147030.db2.gz CGVAFFMKOKUSLE-SSDOTTSWSA-N 0 0 241.209 1.114 10 0 BDAERN CC[C@](C)([NH2+]Cc1cc(C)n(C)n1)C(=O)[O-] ZINC000688113427 976169222 /nfs/dbraw/zinc/16/92/22/976169222.db2.gz BRRMSXHNIONLEY-NSHDSACASA-N 0 0 225.292 1.071 10 0 BDAERN O=C([O-])CCCCC[NH2+][C@@H]1COC2(CCC2)C1 ZINC000688319398 976174615 /nfs/dbraw/zinc/17/46/15/976174615.db2.gz GRDCLRBDBWQQQR-NSHDSACASA-N 0 0 241.331 1.933 10 0 BDAERN O=C([O-])CCCCC[NH2+][C@H]1COC2(CCC2)C1 ZINC000688319394 976175276 /nfs/dbraw/zinc/17/52/76/976175276.db2.gz GRDCLRBDBWQQQR-LLVKDONJSA-N 0 0 241.331 1.933 10 0 BDAERN C[NH+](C)C[C@@H]1CCN(c2cccc(C(=O)[O-])n2)C1 ZINC000688517950 976180687 /nfs/dbraw/zinc/18/06/87/976180687.db2.gz ATTWBBRQNNHWMG-JTQLQIEISA-N 0 0 249.314 1.168 10 0 BDAERN CC[C@H]([NH2+]C[C@H]1CCC[C@H](C)O1)C(=O)[O-] ZINC000688588133 976186761 /nfs/dbraw/zinc/18/67/61/976186761.db2.gz 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ZINC000693101430 976590043 /nfs/dbraw/zinc/59/00/43/976590043.db2.gz JESDEMJCNZZEGL-JQWIXIFHSA-N 0 0 245.319 1.025 10 0 BDAERN CO[C@H](C[N@H+](C)C(C)(C)CC(=O)[O-])C1CCC1 ZINC000693999234 976662444 /nfs/dbraw/zinc/66/24/44/976662444.db2.gz DEDUWWKHHRGVRG-LLVKDONJSA-N 0 0 243.347 1.987 10 0 BDAERN C[C@@H]1C[N@H+](CCCCC(=O)[O-])C[C@]1(C)CO ZINC000694713453 976713300 /nfs/dbraw/zinc/71/33/00/976713300.db2.gz WFZKBIGVJNDQEE-ZYHUDNBSSA-N 0 0 229.320 1.192 10 0 BDAERN CCC(C)(C)[C@@H](C)[NH2+]C[C@@](C)(O)C(=O)[O-] ZINC000695084069 976774687 /nfs/dbraw/zinc/77/46/87/976774687.db2.gz QIXDMUXXWJGPEL-LDYMZIIASA-N 0 0 217.309 1.236 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)C[C@H](C)C1 ZINC000695073937 976775269 /nfs/dbraw/zinc/77/52/69/976775269.db2.gz ZUIYNMZIEAJFJE-HBNTYKKESA-N 0 0 229.320 1.188 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)[C@@H]1C ZINC000695093182 976776720 /nfs/dbraw/zinc/77/67/20/976776720.db2.gz XSEAGEIGAODWBN-SDDRHHMPSA-N 0 0 242.363 1.510 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@](C)(O)C1 ZINC000695096395 976777616 /nfs/dbraw/zinc/77/76/16/976777616.db2.gz IIRCHIBEDWQJNK-ZYHUDNBSSA-N 0 0 229.320 1.333 10 0 BDAERN C[C@@H]([NH2+]Cc1ccoc1C(=O)[O-])C1(CO)CC1 ZINC000696095327 976808515 /nfs/dbraw/zinc/80/85/15/976808515.db2.gz KUJZVLLISFAOCN-MRVPVSSYSA-N 0 0 239.271 1.228 10 0 BDAERN COC[C@@H]1CCC[N@@H+]1C/C(C)=C/C(=O)[O-] ZINC000696519293 976819023 /nfs/dbraw/zinc/81/90/23/976819023.db2.gz IIGMZNHROWGALV-ZKXNXJMVSA-N 0 0 213.277 1.128 10 0 BDAERN O=C([O-])[C@@H]([NH2+]CCCOC1CCCC1)C1CC1 ZINC000699421571 976914252 /nfs/dbraw/zinc/91/42/52/976914252.db2.gz MQCJUNANWSVITM-LBPRGKRZSA-N 0 0 241.331 1.789 10 0 BDAERN CC[C@@](C)([NH2+]CCCn1ccnc1C)C(=O)[O-] ZINC000699511688 976918369 /nfs/dbraw/zinc/91/83/69/976918369.db2.gz UHPOPBODFBFLLJ-GFCCVEGCSA-N 0 0 239.319 1.425 10 0 BDAERN COC[C@](C)([NH2+]CC[C@H]1CCCCO1)C(=O)[O-] ZINC000699665755 976927370 /nfs/dbraw/zinc/92/73/70/976927370.db2.gz ZHMOUBFCMVWTCD-PWSUYJOCSA-N 0 0 245.319 1.025 10 0 BDAERN CC(C)(F)CC[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000700623288 976962277 /nfs/dbraw/zinc/96/22/77/976962277.db2.gz VLCUYRSPIUDMSO-QMMMGPOBSA-N 0 0 203.257 1.577 10 0 BDAERN CC[C@](C)([NH2+]CCc1c(C)noc1C)C(=O)[O-] ZINC000700771490 976971402 /nfs/dbraw/zinc/97/14/02/976971402.db2.gz DTHOMAIJBURQHF-LBPRGKRZSA-N 0 0 240.303 1.677 10 0 BDAERN CCC(CC)([NH2+]Cc1cnc(C)o1)C(=O)[O-] ZINC000700842599 976984024 /nfs/dbraw/zinc/98/40/24/976984024.db2.gz CVUYHZLTTJFEGY-UHFFFAOYSA-N 0 0 226.276 1.716 10 0 BDAERN CC[C@H]([NH2+][C@@H]1[C@H](C)O[C@@H](C)[C@H]1C)C(=O)[O-] ZINC000701017665 976992920 /nfs/dbraw/zinc/99/29/20/976992920.db2.gz CFGXDPLABYLXKJ-MBGOZMDMSA-N 0 0 215.293 1.251 10 0 BDAERN Cn1cncc1C[N@@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701465382 977015913 /nfs/dbraw/zinc/01/59/13/977015913.db2.gz ZTEDAUHTNNWVAG-GWCFXTLKSA-N 0 0 249.314 1.107 10 0 BDAERN C/C(=C\C(=O)[O-])C[N@@H+]1CC(C)(C)CC[C@@H]1CO ZINC000701655178 977032095 /nfs/dbraw/zinc/03/20/95/977032095.db2.gz 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CCC[C@@H](CCO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000716799477 977856122 /nfs/dbraw/zinc/85/61/22/977856122.db2.gz ZVSGQPANQHICTD-JTQLQIEISA-N 0 0 231.336 1.628 10 0 BDAERN CCC[C@H](CCO)[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000716945448 977867050 /nfs/dbraw/zinc/86/70/50/977867050.db2.gz KSQSPULYVLFFOK-MRVPVSSYSA-N 0 0 242.275 1.014 10 0 BDAERN O=C([O-])c1coc(C[NH2+]CC[C@@H](O)C(F)F)c1 ZINC000717310151 977893035 /nfs/dbraw/zinc/89/30/35/977893035.db2.gz ZDWWVCIIZXTSKC-MRVPVSSYSA-N 0 0 249.213 1.084 10 0 BDAERN O=C([O-])c1ccc(C[NH2+][C@H](CO)CC(F)F)o1 ZINC000717834857 977922465 /nfs/dbraw/zinc/92/24/65/977922465.db2.gz PFCGVCHTSKPQKF-LURJTMIESA-N 0 0 249.213 1.084 10 0 BDAERN C[C@H]1[C@@H]([NH2+]Cc2ccc(C(=O)[O-])cc2)CCN1C ZINC000719509810 978006584 /nfs/dbraw/zinc/00/65/84/978006584.db2.gz SIXHDBLCNPSVOA-GWCFXTLKSA-N 0 0 248.326 1.567 10 0 BDAERN CC(C)([NH2+]C[C@@H]1C[C@H]2CCC[C@@H]2O1)C(=O)[O-] ZINC000720575662 978038817 /nfs/dbraw/zinc/03/88/17/978038817.db2.gz SXSLTCGUSFGBLE-UTLUCORTSA-N 0 0 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CCC(C)(CC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956561 538903220 /nfs/dbraw/zinc/90/32/20/538903220.db2.gz CPXJMTJMXDGOFO-UHFFFAOYSA-N 0 0 209.236 1.875 10 0 BDAERN CN(C[C@H]1CCSC1)CC(F)(F)CN ZINC000685957189 538903513 /nfs/dbraw/zinc/90/35/13/538903513.db2.gz UDKIXWFTPZUUOK-MRVPVSSYSA-N 0 0 224.320 1.265 10 0 BDAERN O=C([O-])C(F)(F)C[NH2+]C1CCSCC1 ZINC000685957250 538904559 /nfs/dbraw/zinc/90/45/59/538904559.db2.gz OOQCETREOBUMNY-UHFFFAOYSA-N 0 0 225.260 1.192 10 0 BDAERN C[C@@H]1C[C@@]1(C)CN(C)CC(F)(F)CN ZINC000685957715 538904665 /nfs/dbraw/zinc/90/46/65/538904665.db2.gz YRSXXTAEUDYQQR-BDAKNGLRSA-N 0 0 206.280 1.558 10 0 BDAERN CCOC(=O)C(F)(F)CNC(C)(C)C ZINC000685957504 538904988 /nfs/dbraw/zinc/90/49/88/538904988.db2.gz TVNKXLKKCKOLGQ-UHFFFAOYSA-N 0 0 209.236 1.573 10 0 BDAERN CS[C@@H](C)CNCC(F)(F)C(=O)[O-] ZINC000685957578 538905021 /nfs/dbraw/zinc/90/50/21/538905021.db2.gz BHLUJGXZVLMQIM-YFKPBYRVSA-N 0 0 213.249 1.047 10 0 BDAERN CNCC(F)(F)CN1CC[C@H](C)[C@@H]1C ZINC000685957951 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NC(=S)c1nccnc1NCc1ccccc1 ZINC000054396601 343658641 /nfs/dbraw/zinc/65/86/41/343658641.db2.gz BKDQBYSJZNYCLG-UHFFFAOYSA-N 0 0 244.323 1.723 10 0 BDAERN COc1ncnc(N)c1-c1ccc(N)cc1 ZINC000221689121 346953152 /nfs/dbraw/zinc/95/31/52/346953152.db2.gz DETBRFQNTSQSHU-UHFFFAOYSA-N 0 0 216.244 1.317 10 0 BDAERN Cc1nn(Cc2cccnc2N)c(C)c1C ZINC000052733759 187271023 /nfs/dbraw/zinc/27/10/23/187271023.db2.gz KNWFRLFJWZYBAU-UHFFFAOYSA-N 0 0 216.288 1.834 10 0 BDAERN CCc1ccc([C@H]2O[C@H]2C(=O)OC)cc1 ZINC000059442387 343709574 /nfs/dbraw/zinc/70/95/74/343709574.db2.gz CLDCHNZGUYRAJE-GHMZBOCLSA-N 0 0 206.241 1.862 10 0 BDAERN O=C1CCCN(CCc2ccncc2)C1 ZINC000107145815 343705633 /nfs/dbraw/zinc/70/56/33/343705633.db2.gz HZCUHEPXLYYGEU-UHFFFAOYSA-N 0 0 204.273 1.289 10 0 BDAERN CNc1ccc(C)cc1C(=O)N(C)CCO ZINC000053002301 187271658 /nfs/dbraw/zinc/27/16/58/187271658.db2.gz DSSQOSDQYNJEAJ-UHFFFAOYSA-N 0 0 222.288 1.101 10 0 BDAERN Cc1ncn(Cc2ccc(C(N)=O)cc2N)c1C ZINC000051925971 187271660 /nfs/dbraw/zinc/27/16/60/187271660.db2.gz WIBCJFSVFMFRHT-UHFFFAOYSA-N 0 0 244.298 1.229 10 0 BDAERN CN(C)C(=O)c1ccc(N)c(Br)c1 ZINC000059686834 343712008 /nfs/dbraw/zinc/71/20/08/343712008.db2.gz AZUCUUYEHUGDCN-UHFFFAOYSA-N 0 0 243.104 1.733 10 0 BDAERN CC(=O)CCC(=O)N[C@@H]1COc2ccccc21 ZINC000088236293 343714205 /nfs/dbraw/zinc/71/42/05/343714205.db2.gz UKVPMXKGSXQFTK-LLVKDONJSA-N 0 0 233.267 1.606 10 0 BDAERN CC(C)(C)c1cc(N)nc([C@H]2CCOC2)n1 ZINC000051691692 187271298 /nfs/dbraw/zinc/27/12/98/187271298.db2.gz XLUQRHIPIYSTTC-QMMMGPOBSA-N 0 0 221.304 1.860 10 0 BDAERN C[C@]1(C(=O)[O-])CCN(c2cc[nH+]cc2)C1 ZINC000062933411 343746306 /nfs/dbraw/zinc/74/63/06/343746306.db2.gz RIOLRAPASDEKLW-NSHDSACASA-N 0 0 206.245 1.383 10 0 BDAERN O=Cc1cn(Cc2c(F)cccc2F)nn1 ZINC000166766062 343764792 /nfs/dbraw/zinc/76/47/92/343764792.db2.gz FUMFFQNKMAORES-UHFFFAOYSA-N 0 0 223.182 1.417 10 0 BDAERN C[C@H]1NCCn2c(Cc3ccc(F)cc3)nnc21 ZINC000053710113 187271795 /nfs/dbraw/zinc/27/17/95/187271795.db2.gz 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ZINC000409426601 343798454 /nfs/dbraw/zinc/79/84/54/343798454.db2.gz CMQGOQRKBNFPJB-BXUZGUMPSA-N 0 0 232.327 1.868 10 0 BDAERN CCN(c1ccc(N)cn1)C1CCOCC1 ZINC000409426632 343798604 /nfs/dbraw/zinc/79/86/04/343798604.db2.gz CRTGECMQJOWFGI-UHFFFAOYSA-N 0 0 221.304 1.669 10 0 BDAERN COC[C@@H]1CN(c2ccccc2N)C[C@@H]1C ZINC000409426859 343799103 /nfs/dbraw/zinc/79/91/03/343799103.db2.gz IVJFARMVSKMJLQ-QWRGUYRKSA-N 0 0 220.316 1.988 10 0 BDAERN CCOC(=O)CN(C)c1cc(Cl)ncn1 ZINC000409427251 343800677 /nfs/dbraw/zinc/80/06/77/343800677.db2.gz IILKBJVSGGTBGY-UHFFFAOYSA-N 0 0 229.667 1.129 10 0 BDAERN NC(=S)c1cccc(-c2nc[nH]n2)c1 ZINC000068576921 187274496 /nfs/dbraw/zinc/27/44/96/187274496.db2.gz FDKUSLGLRLDQDC-UHFFFAOYSA-N 0 0 204.258 1.106 10 0 BDAERN CCOC(=O)CCC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000070204456 187274856 /nfs/dbraw/zinc/27/48/56/187274856.db2.gz YMAINMIMLACFMR-PHIMTYICSA-N 0 0 241.331 1.834 10 0 BDAERN Cn1c(=O)c(CO)cc2cc(Cl)ccc21 ZINC000409424030 343816817 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343849387 /nfs/dbraw/zinc/84/93/87/343849387.db2.gz ASNLCAYUVYNXJU-UHFFFAOYSA-N 0 0 217.228 1.567 10 0 BDAERN Cn1c(=O)[nH]c(=O)cc1-c1ccc(Cl)s1 ZINC000409437943 343849428 /nfs/dbraw/zinc/84/94/28/343849428.db2.gz JPGXNCPSWILFQP-UHFFFAOYSA-N 0 0 242.687 1.868 10 0 BDAERN COC(=O)c1c2c(nn1CC1CC1)CCC2 ZINC000409437899 343849430 /nfs/dbraw/zinc/84/94/30/343849430.db2.gz JRAJWIDSMXCHNV-UHFFFAOYSA-N 0 0 220.272 1.568 10 0 BDAERN c1nc(C2CC2)c(CNc2cnccn2)s1 ZINC000336676430 537822889 /nfs/dbraw/zinc/82/28/89/537822889.db2.gz PSJNKQXMKRADAR-UHFFFAOYSA-N 0 0 232.312 1.845 10 0 BDAERN CCc1[nH]nc(-c2cccnc2)c1CCO ZINC000409442082 343857194 /nfs/dbraw/zinc/85/71/94/343857194.db2.gz WJYRKYSOSKKMIC-UHFFFAOYSA-N 0 0 217.272 1.569 10 0 BDAERN CCc1[nH]nc(-c2ccco2)c1CCC(N)=O ZINC000409442145 343857214 /nfs/dbraw/zinc/85/72/14/343857214.db2.gz WZSLIYBNUOEPAW-UHFFFAOYSA-N 0 0 233.271 1.650 10 0 BDAERN CCn1c(=O)[nH]c(=S)cc1-c1ccco1 ZINC000409440547 343852292 /nfs/dbraw/zinc/85/22/92/343852292.db2.gz 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/nfs/dbraw/zinc/90/76/43/343907643.db2.gz ZOVYWVLOLDGRHI-LBPRGKRZSA-N 0 0 231.303 1.239 10 0 BDAERN CN(C(=O)C(F)F)[C@@H]1CCCC[C@@H]1O ZINC000234320369 343940288 /nfs/dbraw/zinc/94/02/88/343940288.db2.gz NYOCRTIHLWDIFI-RQJHMYQMSA-N 0 0 207.220 1.013 10 0 BDAERN C[C@@](O)(c1cc(Cl)cnc1N)C1CC1 ZINC000069943283 343944614 /nfs/dbraw/zinc/94/46/14/343944614.db2.gz OCVYEUXPNGLORJ-JTQLQIEISA-N 0 0 212.680 1.935 10 0 BDAERN CCOC(=N)c1ccc2nccnc2c1 ZINC000069977411 343945554 /nfs/dbraw/zinc/94/55/54/343945554.db2.gz AIYYBRAVZWRMAB-UHFFFAOYSA-N 0 0 201.229 1.992 10 0 BDAERN CC(C)S(=O)(=O)N1CC[C@@H](C)[C@@H](C)C1 ZINC000135084619 343932073 /nfs/dbraw/zinc/93/20/73/343932073.db2.gz YETRLHJUQUVIDD-ZJUUUORDSA-N 0 0 219.350 1.703 10 0 BDAERN CC(C)(C)c1cccc(O[C@H](C[NH3+])C(=O)[O-])c1 ZINC000077374044 187280257 /nfs/dbraw/zinc/28/02/57/187280257.db2.gz LNPGQJQVSVTIJS-LLVKDONJSA-N 0 0 237.299 1.775 10 0 BDAERN CSCCc1nnc2c(Cl)nccn12 ZINC000070616376 343953631 /nfs/dbraw/zinc/95/36/31/343953631.db2.gz 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/nfs/dbraw/zinc/24/56/52/346245652.db2.gz IEIGAZMHDBRRSG-UHFFFAOYSA-N 0 0 209.636 1.413 10 0 BDAERN Clc1ccc(COC2CCOCC2)nn1 ZINC000167431129 346247377 /nfs/dbraw/zinc/24/73/77/346247377.db2.gz KOINMCPIVQBKBS-UHFFFAOYSA-N 0 0 228.679 1.826 10 0 BDAERN CC[C@H](c1ccccc1F)S(=O)(=O)NC ZINC000669375948 537959278 /nfs/dbraw/zinc/95/92/78/537959278.db2.gz ZQCMFTKENHSJMC-SNVBAGLBSA-N 0 0 231.292 1.826 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cccs1 ZINC000669375999 537959324 /nfs/dbraw/zinc/95/93/24/537959324.db2.gz BAGOEWKQDHMRGC-LURJTMIESA-N 0 0 205.304 1.358 10 0 BDAERN Cc1cccc(C(=O)N2C[C@H](C)OC[C@H]2C)c1N ZINC000035782342 179013576 /nfs/dbraw/zinc/01/35/76/179013576.db2.gz WUDYOWZKBGEGHJ-MNOVXSKESA-N 0 0 248.326 1.827 10 0 BDAERN Cc1cccc(C(=O)N2C[C@H](C)OC[C@@H]2C)c1N ZINC000035782338 179013678 /nfs/dbraw/zinc/01/36/78/179013678.db2.gz WUDYOWZKBGEGHJ-QWRGUYRKSA-N 0 0 248.326 1.827 10 0 BDAERN O=C([O-])c1ccc(NCC(F)F)nc1 ZINC000136603586 346250730 /nfs/dbraw/zinc/25/07/30/346250730.db2.gz RUMPGTSUWSNCNY-UHFFFAOYSA-N 0 0 202.160 1.457 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCC[C@H]1C1CC1 ZINC000669376006 537959911 /nfs/dbraw/zinc/95/99/11/537959911.db2.gz BHFIUPGIJAYQCL-VHSXEESVSA-N 0 0 217.334 1.504 10 0 BDAERN CNS(=O)(=O)[C@H](C)CC1CCCC1 ZINC000669376450 537960882 /nfs/dbraw/zinc/96/08/82/537960882.db2.gz SYFFFNZHEMAWMO-MRVPVSSYSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)Cc1ccccc1C1CC1 ZINC000669376478 537960922 /nfs/dbraw/zinc/96/09/22/537960922.db2.gz UTVSIUIMJVCVFK-UHFFFAOYSA-N 0 0 225.313 1.613 10 0 BDAERN COc1ccc(/C=C/CO)c(OC)c1OC ZINC000034381466 346256382 /nfs/dbraw/zinc/25/63/82/346256382.db2.gz LLYZOSNEZVAYHG-SNAWJCMRSA-N 0 0 224.256 1.718 10 0 BDAERN CNS(=O)(=O)C[C@@H]1CC2CCC1CC2 ZINC000669376397 537960959 /nfs/dbraw/zinc/96/09/59/537960959.db2.gz QRVCHCOBKJHVOJ-RTBKNWGFSA-N 0 0 217.334 1.362 10 0 BDAERN CC(C)(CO)c1nc2ccc(N)cc2o1 ZINC000054701347 187318299 /nfs/dbraw/zinc/31/82/99/187318299.db2.gz DKRVTDXSXHNXQE-UHFFFAOYSA-N 0 0 206.245 1.680 10 0 BDAERN C[C@@H]1CC[C@H](O)[C@@H](CCS(C)(=O)=O)C1 ZINC000221602664 346277741 /nfs/dbraw/zinc/27/77/41/346277741.db2.gz WRDSCBSKZMUODS-UTLUCORTSA-N 0 0 220.334 1.218 10 0 BDAERN COCC(=O)[C@H](N)c1ccc(Cl)cc1 ZINC000669376829 537962380 /nfs/dbraw/zinc/96/23/80/537962380.db2.gz VYPLPLOODITRHZ-SNVBAGLBSA-N 0 0 213.664 1.555 10 0 BDAERN CCCn1cc(C(F)(F)C(=O)OCC)cn1 ZINC000052232693 346297769 /nfs/dbraw/zinc/29/77/69/346297769.db2.gz DBAKEPBPMWBRIF-UHFFFAOYSA-N 0 0 232.230 1.948 10 0 BDAERN Cc1nnc(Sc2ccc(N)cn2)o1 ZINC000051037577 346298856 /nfs/dbraw/zinc/29/88/56/346298856.db2.gz UXFQPSAUCVKYLN-UHFFFAOYSA-N 0 0 208.246 1.506 10 0 BDAERN CN(CCC(F)(F)F)CC(F)(F)CN ZINC000308587161 537965357 /nfs/dbraw/zinc/96/53/57/537965357.db2.gz SOPNZLOQAFNUTI-UHFFFAOYSA-N 0 0 220.185 1.465 10 0 BDAERN COC(=O)c1cnc(C2(C)CCC2)[nH]c1=O ZINC000669378429 537966336 /nfs/dbraw/zinc/96/63/36/537966336.db2.gz FKTMLONPFCQSPU-UHFFFAOYSA-N 0 0 222.244 1.410 10 0 BDAERN Cc1cccc(C)c1NC[C@H](C)C(N)=O ZINC000041215138 179044175 /nfs/dbraw/zinc/04/41/75/179044175.db2.gz DTYSXYMXPCEOPA-JTQLQIEISA-N 0 0 206.289 1.837 10 0 BDAERN Cc1cccc(C)c1N[C@H]1CCS(=O)(=O)C1 ZINC000005589840 179045171 /nfs/dbraw/zinc/04/51/71/179045171.db2.gz CEPFPFVJMPGPHD-NSHDSACASA-N 0 0 239.340 1.902 10 0 BDAERN Cc1cccc(C)c1[C@@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000005748206 179049185 /nfs/dbraw/zinc/04/91/85/179049185.db2.gz MJJKAHALSKJNSM-KOLCDFICSA-N 0 0 207.273 1.819 10 0 BDAERN CC1(C)C[C@@H](NC(N)=O)c2ccccc2O1 ZINC000156633750 346372812 /nfs/dbraw/zinc/37/28/12/346372812.db2.gz NQPWVWTZNIRLNN-SECBINFHSA-N 0 0 220.272 1.957 10 0 BDAERN CC(C)(C)c1cc2c(cn1)C(=O)NCC2 ZINC000000387561 346415767 /nfs/dbraw/zinc/41/57/67/346415767.db2.gz FLZAUFQHQSAVDT-UHFFFAOYSA-N 0 0 204.273 1.665 10 0 BDAERN CN(C)n1c(N)nc2cc(Cl)ccc21 ZINC000148732423 346421941 /nfs/dbraw/zinc/42/19/41/346421941.db2.gz JTEZAYGHPRHZJK-UHFFFAOYSA-N 0 0 210.668 1.470 10 0 BDAERN Cc1nc(Br)cc(N(C)C)n1 ZINC000160514133 346456913 /nfs/dbraw/zinc/45/69/13/346456913.db2.gz 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CO[C@@H]1COCC[C@H]1n1c(C)nnc1Cl ZINC000307516298 352632678 /nfs/dbraw/zinc/63/26/78/352632678.db2.gz GFGKZXZIUPRNJA-HTQZYQBOSA-N 0 0 231.683 1.216 10 0 BDAERN CO[C@@H]1COCC[C@@H]1n1c(C)nnc1Cl ZINC000307516300 352633022 /nfs/dbraw/zinc/63/30/22/352633022.db2.gz GFGKZXZIUPRNJA-JGVFFNPUSA-N 0 0 231.683 1.216 10 0 BDAERN NS(=O)(=O)c1cc(F)c(F)c(Cl)c1 ZINC000307526472 352634797 /nfs/dbraw/zinc/63/47/97/352634797.db2.gz JFWHKVOGCNSNEF-UHFFFAOYSA-N 0 0 227.619 1.266 10 0 BDAERN O=[S@@]1CC[C@@H](Nc2ncc(Cl)s2)C1 ZINC000307626493 352707650 /nfs/dbraw/zinc/70/76/50/352707650.db2.gz KLOTXRLIYGWZNV-OLZXVPHOSA-N 0 0 236.749 1.729 10 0 BDAERN CC(C)(C)NC(=O)c1cnc(Cl)nc1 ZINC000307616405 352674404 /nfs/dbraw/zinc/67/44/04/352674404.db2.gz SJDAOTDGHNCOFP-UHFFFAOYSA-N 0 0 213.668 1.658 10 0 BDAERN O=c1cccc(-c2nc(Br)no2)[nH]1 ZINC000232467399 352721589 /nfs/dbraw/zinc/72/15/89/352721589.db2.gz XPQICNCYZGJBKT-UHFFFAOYSA-N 0 0 242.032 1.187 10 0 BDAERN O=c1cc(-c2nnc(Br)o2)cc[nH]1 ZINC000232466700 352723096 /nfs/dbraw/zinc/72/30/96/352723096.db2.gz CJZHFSFFSAVZSZ-UHFFFAOYSA-N 0 0 242.032 1.187 10 0 BDAERN COc1nc(-n2ccnc2)c(C=O)s1 ZINC000307640036 352726663 /nfs/dbraw/zinc/72/66/63/352726663.db2.gz GHTOPGFJHIPGFP-UHFFFAOYSA-N 0 0 209.230 1.150 10 0 BDAERN C[C@@H]1C[C@@]2(CC[C@H](CO)O2)C[C@H](C)O1 ZINC000307658647 352744740 /nfs/dbraw/zinc/74/47/40/352744740.db2.gz ASXMXHBNKLGBRK-YTWAJWBKSA-N 0 0 200.278 1.484 10 0 BDAERN CS[C@H](C)C(=O)Nc1oncc1C ZINC000307660008 352745314 /nfs/dbraw/zinc/74/53/14/352745314.db2.gz CBSSAKDXZOZPCU-ZCFIWIBFSA-N 0 0 200.263 1.673 10 0 BDAERN O[C@@H]1COC[C@H]1Sc1ccc(F)cc1 ZINC000307677388 352755453 /nfs/dbraw/zinc/75/54/53/352755453.db2.gz LNOWOTNIWAPPAF-NXEZZACHSA-N 0 0 214.261 1.678 10 0 BDAERN NN[C@H]1CCc2ccc(Br)cc21 ZINC000307678736 352756586 /nfs/dbraw/zinc/75/65/86/352756586.db2.gz PHSRWHCOLQCXTG-VIFPVBQESA-N 0 0 227.105 1.900 10 0 BDAERN CCNS(=O)(=O)c1cccc2c1O[C@H](C)C2 ZINC000725273449 538105155 /nfs/dbraw/zinc/10/51/55/538105155.db2.gz DFPNSTGAGYTQMF-MRVPVSSYSA-N 0 0 241.312 1.308 10 0 BDAERN CN(CC(F)(F)F)CC(F)(F)CN ZINC000379381314 538105742 /nfs/dbraw/zinc/10/57/42/538105742.db2.gz CWXLIJDPVAISCW-UHFFFAOYSA-N 0 0 206.158 1.075 10 0 BDAERN Cn1nc(C2CC2)c(-c2cccnc2)c1N ZINC000077308424 180803196 /nfs/dbraw/zinc/80/31/96/180803196.db2.gz ZFBDRGJSMBLUPD-UHFFFAOYSA-N 0 0 214.272 1.942 10 0 BDAERN Cn1nc(CCc2ccccc2)cc1N ZINC000036938143 180804884 /nfs/dbraw/zinc/80/48/84/180804884.db2.gz MKBIYRGUXHMWQB-UHFFFAOYSA-N 0 0 201.273 1.788 10 0 BDAERN CC(C)CC[C@@H](C1CC1)S(N)(=O)=O ZINC000379366964 538105533 /nfs/dbraw/zinc/10/55/33/538105533.db2.gz LNQRPMDZJGEIBA-VIFPVBQESA-N 0 0 205.323 1.490 10 0 BDAERN COC(=O)[C@H]1Cc2c(cccc2OC)N1 ZINC000146331218 538105989 /nfs/dbraw/zinc/10/59/89/538105989.db2.gz VWLAYMRYEOWEAA-SECBINFHSA-N 0 0 207.229 1.205 10 0 BDAERN CC(=O)CCS(=O)(=O)c1cccs1 ZINC000011896129 187930905 /nfs/dbraw/zinc/93/09/05/187930905.db2.gz QTEPUZTYCJUYES-UHFFFAOYSA-N 0 0 218.299 1.501 10 0 BDAERN Cc1nccn1-c1cc(C)nc(Cl)n1 ZINC000052815121 352983215 /nfs/dbraw/zinc/98/32/15/352983215.db2.gz XRFFCVIMESQSBT-UHFFFAOYSA-N 0 0 208.652 1.933 10 0 BDAERN O=C(NC(=S)NCCc1ccccc1)C1CC1 ZINC000000505102 187925430 /nfs/dbraw/zinc/92/54/30/187925430.db2.gz FBMFUTRYGNWFPP-UHFFFAOYSA-N 0 0 248.351 1.630 10 0 BDAERN C[C@]1(C2CCC2)[NH2+][C@@H](C(=O)[O-])CS1 ZINC000306527837 353021600 /nfs/dbraw/zinc/02/16/00/353021600.db2.gz YWKMDQNVEJPRDG-APPZFPTMSA-N 0 0 201.291 1.292 10 0 BDAERN CC(C)(C)[C@H]1CCCC[C@]1([NH3+])c1nnn[n-]1 ZINC000040397081 187944972 /nfs/dbraw/zinc/94/49/72/187944972.db2.gz RPEGJXPMLUJXFA-LDYMZIIASA-N 0 0 223.324 1.590 10 0 BDAERN CC(C)(Oc1ccc(C[NH3+])cc1)C(=O)[O-] ZINC000015446532 187933892 /nfs/dbraw/zinc/93/38/92/187933892.db2.gz UXGKOMCZTUJFCW-UHFFFAOYSA-N 0 0 209.245 1.387 10 0 BDAERN NC(=S)c1ccc(OC[C@H]2CCCO2)nc1 ZINC000019485707 187935007 /nfs/dbraw/zinc/93/50/07/187935007.db2.gz BHEHRIATBUQTKT-SECBINFHSA-N 0 0 238.312 1.274 10 0 BDAERN CCNC(=O)c1cc(Cl)[nH]c(=O)c1 ZINC000306753416 353037314 /nfs/dbraw/zinc/03/73/14/353037314.db2.gz JJSAVJUACYQKRE-UHFFFAOYSA-N 0 0 200.625 1.190 10 0 BDAERN C[C@H](Nc1ccc(C(N)=O)cc1N)C1CC1 ZINC000035733408 187939504 /nfs/dbraw/zinc/93/95/04/187939504.db2.gz GYUIFLYAVYTRAN-ZETCQYMHSA-N 0 0 219.288 1.578 10 0 BDAERN FC1(Cc2ccc(Br)o2)CNC1 ZINC000307201019 353060473 /nfs/dbraw/zinc/06/04/73/353060473.db2.gz DOFSWOXALDYAIZ-UHFFFAOYSA-N 0 0 234.068 1.896 10 0 BDAERN Cc1ccc(C(=O)N2C[C@@H](C[NH3+])[C@H](C)C2)c(O)c1 ZINC000638901799 353063703 /nfs/dbraw/zinc/06/37/03/353063703.db2.gz KJDGRIRELMHSRC-GHMZBOCLSA-N 0 0 248.326 1.367 10 0 BDAERN O=C1NC(=O)C(=Cc2ccc3nonc3c2)S1 ZINC000090660852 187973235 /nfs/dbraw/zinc/97/32/35/187973235.db2.gz BNFROMQPTMIJEO-YWEYNIOJSA-N 0 0 247.235 1.547 10 0 BDAERN COC1CN(c2ncnc(Cl)c2C)C1 ZINC000307325198 353068952 /nfs/dbraw/zinc/06/89/52/353068952.db2.gz LFILNPXEBGFBKX-UHFFFAOYSA-N 0 0 213.668 1.273 10 0 BDAERN Cc1ccc(S(N)(=O)=O)cc1NC1CCC1 ZINC000044481621 187950719 /nfs/dbraw/zinc/95/07/19/187950719.db2.gz GGARERUIQJECNA-UHFFFAOYSA-N 0 0 240.328 1.607 10 0 BDAERN Cc1ccc(C(=O)CN2C(=O)CCC2=O)c(C)c1 ZINC000048103070 187951744 /nfs/dbraw/zinc/95/17/44/187951744.db2.gz GMAQDUZIBJDKDR-UHFFFAOYSA-N 0 0 245.278 1.635 10 0 BDAERN CNc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)ccn1 ZINC000050726267 187953434 /nfs/dbraw/zinc/95/34/34/187953434.db2.gz JYKFGRIWAJWSGW-UWVGGRQHSA-N 0 0 249.314 1.373 10 0 BDAERN COc1ccc(N)cc1C(=O)N[C@H]1C[C@H]1C ZINC000052268606 187954608 /nfs/dbraw/zinc/95/46/08/187954608.db2.gz JYVFGCJBWUAETC-XCBNKYQSSA-N 0 0 220.272 1.416 10 0 BDAERN Cc1cocc1[C@H](N)[C@H](C)S(C)(=O)=O ZINC000306771878 353038093 /nfs/dbraw/zinc/03/80/93/353038093.db2.gz CRNGBYAYLZVLAS-IONNQARKSA-N 0 0 217.290 1.021 10 0 BDAERN CNC(=O)N(C)c1ccc(Br)cn1 ZINC000306926242 353044973 /nfs/dbraw/zinc/04/49/73/353044973.db2.gz PMHXNBZNHOHSKJ-UHFFFAOYSA-N 0 0 244.092 1.620 10 0 BDAERN Nc1ccnc(I)c1F ZINC000306911070 353045323 /nfs/dbraw/zinc/04/53/23/353045323.db2.gz KAWPQKNFNVSSBB-UHFFFAOYSA-N 0 0 238.003 1.408 10 0 BDAERN COC(=O)Cc1ccc(Br)nc1F ZINC000307048775 353051249 /nfs/dbraw/zinc/05/12/49/353051249.db2.gz JXEUWNUKGXYNJK-UHFFFAOYSA-N 0 0 248.051 1.699 10 0 BDAERN Cc1ccc([C@@H]2CCS(=O)(=O)N2)cc1 ZINC000208204461 538107864 /nfs/dbraw/zinc/10/78/64/538107864.db2.gz IENPXBCDORZNHD-JTQLQIEISA-N 0 0 211.286 1.359 10 0 BDAERN C[C@@H]1CC[C@H](C)N1N1C[C@@H](C)O[C@H](C)C1 ZINC000019173144 188002673 /nfs/dbraw/zinc/00/26/73/188002673.db2.gz FXKXBIAHDIFSPF-WRWGMCAJSA-N 0 0 212.337 1.883 10 0 BDAERN CC(=O)c1csc(N[S@@](C)=O)n1 ZINC000307718799 353109512 /nfs/dbraw/zinc/10/95/12/353109512.db2.gz LXXJGKCESSIXPO-GFCCVEGCSA-N 0 0 204.276 1.051 10 0 BDAERN Cc1cc(N)cc(C)c1OCCC(=O)N(C)C ZINC000104189801 187978605 /nfs/dbraw/zinc/97/86/05/187978605.db2.gz QHPDNZHGDLEWJM-UHFFFAOYSA-N 0 0 236.315 1.743 10 0 BDAERN C[C@@H]1CC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](C)[NH2+]1 ZINC000307728264 353113842 /nfs/dbraw/zinc/11/38/42/353113842.db2.gz FWCAOXVPPWWOHV-FSDSQADBSA-N 0 0 224.226 1.194 10 0 BDAERN CC(C)(Br)C(=O)N1CCCOC1 ZINC000307460904 353078071 /nfs/dbraw/zinc/07/80/71/353078071.db2.gz ITFKEVOVJZGVFH-UHFFFAOYSA-N 0 0 236.109 1.366 10 0 BDAERN C[C@H]1CCc2nc(C(F)F)cc(=O)n2C1 ZINC000536951259 323955897 /nfs/dbraw/zinc/95/58/97/323955897.db2.gz OYLXNEMPXXKHRF-LURJTMIESA-N 0 0 214.215 1.763 10 0 BDAERN O=c1[nH][nH]c(=S)n1-c1ccc(Cl)cc1 ZINC000034464465 353094861 /nfs/dbraw/zinc/09/48/61/353094861.db2.gz BXSLYXKEACOVLJ-UHFFFAOYSA-N 0 0 227.676 1.503 10 0 BDAERN CCC(CC)C(=O)N[C@@H]1CCCn2ncnc21 ZINC000177583807 187995640 /nfs/dbraw/zinc/99/56/40/187995640.db2.gz NJWDDCHKLSOEMQ-SNVBAGLBSA-N 0 0 236.319 1.665 10 0 BDAERN CC(=O)N(c1ccncc1)n1cccc1 ZINC000013746028 187995770 /nfs/dbraw/zinc/99/57/70/187995770.db2.gz KYKXIBYJPKRPPA-UHFFFAOYSA-N 0 0 201.229 1.699 10 0 BDAERN CCn1cnc([C@@H](N)c2cscn2)c1 ZINC000307706753 353099348 /nfs/dbraw/zinc/09/93/48/353099348.db2.gz YESOZWPNBZPYIN-SECBINFHSA-N 0 0 208.290 1.408 10 0 BDAERN Nc1cccnc1-n1ccc(C2CC2)n1 ZINC000020353346 188005976 /nfs/dbraw/zinc/00/59/76/188005976.db2.gz XJMNEGAPMVGTDC-UHFFFAOYSA-N 0 0 200.245 1.727 10 0 BDAERN COc1cnc(CN2CCCC2)nc1Cl ZINC000307737768 353122008 /nfs/dbraw/zinc/12/20/08/353122008.db2.gz VGWKNWUNBHYJFL-UHFFFAOYSA-N 0 0 227.695 1.734 10 0 BDAERN C[Si](C)(C)CCOCn1cnc(N)n1 ZINC000203568500 188007402 /nfs/dbraw/zinc/00/74/02/188007402.db2.gz FDYBRMAUMVTGHZ-UHFFFAOYSA-N 0 0 214.345 1.173 10 0 BDAERN CCCn1cnnc1-c1ccc(N)cc1 ZINC000054497945 188007844 /nfs/dbraw/zinc/00/78/44/188007844.db2.gz CATQLJDKTZJFHF-UHFFFAOYSA-N 0 0 202.261 1.937 10 0 BDAERN COC(=O)c1ccc(OC(F)F)c(C)c1N ZINC000061094420 188012394 /nfs/dbraw/zinc/01/23/94/188012394.db2.gz GWDYVTXFVVJHCK-UHFFFAOYSA-N 0 0 231.198 1.965 10 0 BDAERN O=C([O-])[C@]1([NH2+]C[C@@H]2CCCO2)CCCSC1 ZINC000061573412 188012941 /nfs/dbraw/zinc/01/29/41/188012941.db2.gz GUGRWPCXEJVCDQ-ONGXEEELSA-N 0 0 245.344 1.105 10 0 BDAERN C[C@@H](c1noc(CN)n1)c1ccccc1 ZINC000073640916 188019518 /nfs/dbraw/zinc/01/95/18/188019518.db2.gz YCZFAEFFZULFDP-MRVPVSSYSA-N 0 0 203.245 1.680 10 0 BDAERN S=C1N=NC(C[C@@H]2CCCO2)N1C1CC1 ZINC000073739536 188019627 /nfs/dbraw/zinc/01/96/27/188019627.db2.gz XSOHYVGISHXOCB-QMMMGPOBSA-N 0 0 225.317 1.623 10 0 BDAERN Nc1ncn(Cc2ccc(Br)o2)n1 ZINC000307760970 353131723 /nfs/dbraw/zinc/13/17/23/353131723.db2.gz XQLCUPOSODPYEK-UHFFFAOYSA-N 0 0 243.064 1.264 10 0 BDAERN CC(C)[C@@H]1OCC[C@H]1CNC(=O)c1cocn1 ZINC000267377176 188022101 /nfs/dbraw/zinc/02/21/01/188022101.db2.gz GMLOGDYUZQBVIM-ONGXEEELSA-N 0 0 238.287 1.466 10 0 BDAERN C[C@H]1C[C@H]1c1cc(NC(=O)[C@H]2CCCO2)n[nH]1 ZINC000270482309 188024858 /nfs/dbraw/zinc/02/48/58/188024858.db2.gz TXLYFDHAIDPPJA-QXFUBDJGSA-N 0 0 235.287 1.651 10 0 BDAERN CCOC(=O)/C=C/C(=O)c1ccc(OC)cc1 ZINC000032099162 353141967 /nfs/dbraw/zinc/14/19/67/353141967.db2.gz XNQHIPSJGRPIIW-CMDGGOBGSA-N 0 0 234.251 1.997 10 0 BDAERN CO[C@@H]1CCCC[C@H]1n1cc(C)c(N)n1 ZINC000309013614 538110070 /nfs/dbraw/zinc/11/00/70/538110070.db2.gz QCLNAECFHDBWCH-NXEZZACHSA-N 0 0 209.293 1.904 10 0 BDAERN COC(OC)[C@@H]1C(=O)C[C@@H](C)C[C@@H]1C ZINC000122009481 538110451 /nfs/dbraw/zinc/11/04/51/538110451.db2.gz UHORNYJTZHNXTB-NRPADANISA-N 0 0 200.278 1.857 10 0 BDAERN COC(OC)[C@@H]1C(=O)C(C)(C)OC1(C)C ZINC000122013759 538110516 /nfs/dbraw/zinc/11/05/16/538110516.db2.gz OJRBVVJGIVLYRA-ZETCQYMHSA-N 0 0 216.277 1.378 10 0 BDAERN C[C@@H](Nc1cnn(CCO)c1)c1cncs1 ZINC000134364458 538111836 /nfs/dbraw/zinc/11/18/36/538111836.db2.gz BHNLKWOCKVOECP-MRVPVSSYSA-N 0 0 238.316 1.505 10 0 BDAERN C[C@@H](Nc1ccnc(C#N)n1)c1cccc(O)c1 ZINC000383476304 353247424 /nfs/dbraw/zinc/24/74/24/353247424.db2.gz MQJXYOQRDAIAPA-SECBINFHSA-N 0 0 240.266 1.649 10 0 BDAERN C[C@H](CC1CCC1)NC(=O)[C@H]1CC(F)(F)CN1 ZINC000638997093 353243199 /nfs/dbraw/zinc/24/31/99/353243199.db2.gz QADBJFJRBLOUOM-PSASIEDQSA-N 0 0 246.301 1.679 10 0 BDAERN CSC[C@H](C)Nc1ncnc(Cl)c1N ZINC000127258245 353266251 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/nfs/dbraw/zinc/54/03/45/370540345.db2.gz QYBGDBAWYNNDCW-VKHMYHEASA-N 0 0 208.080 1.959 10 0 BDAERN CCOC(=O)[C@H]1CCc2ccc(OC)cc2O1 ZINC000078564097 370575760 /nfs/dbraw/zinc/57/57/60/370575760.db2.gz KTVFLVGSBNPMTG-LLVKDONJSA-N 0 0 236.267 1.952 10 0 BDAERN O=c1[nH]c(-c2ccnnc2)nc2ccccc21 ZINC000118179616 370997011 /nfs/dbraw/zinc/99/70/11/370997011.db2.gz NREPMTIPHPWGGU-UHFFFAOYSA-N 0 0 224.223 1.380 10 0 BDAERN COC(=O)c1cnn2ccc(C(C)=O)cc12 ZINC000118231159 371003128 /nfs/dbraw/zinc/00/31/28/371003128.db2.gz AYKMPYNXQVNLRB-UHFFFAOYSA-N 0 0 218.212 1.324 10 0 BDAERN NNc1cc(=O)[nH]c2cc(Cl)ccc12 ZINC000034604589 181518444 /nfs/dbraw/zinc/51/84/44/181518444.db2.gz OJERWOQKMLPTLB-UHFFFAOYSA-N 0 0 209.636 1.467 10 0 BDAERN Cc1nccc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000389967687 371183770 /nfs/dbraw/zinc/18/37/70/371183770.db2.gz YENMRKNLLNFZEB-ZJUUUORDSA-N 0 0 207.277 1.500 10 0 BDAERN N[C@@H](c1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F ZINC000019842933 181562271 /nfs/dbraw/zinc/56/22/71/181562271.db2.gz BFXRJVFRPMCNJW-ZETCQYMHSA-N 0 0 231.177 1.418 10 0 BDAERN [NH3+][C@H](CSC1CCCCC1)C(=O)[O-] ZINC000020210419 181624208 /nfs/dbraw/zinc/62/42/08/181624208.db2.gz HZRJJYWSHBGPDW-MRVPVSSYSA-N 0 0 203.307 1.464 10 0 BDAERN Nc1cc(F)ccc1-c1nnc2cnccn21 ZINC000035452397 181686809 /nfs/dbraw/zinc/68/68/09/181686809.db2.gz DYZRVZBBMLWBLM-UHFFFAOYSA-N 0 0 229.218 1.513 10 0 BDAERN Nc1cc(F)ccc1NC(=O)[C@@H]1CCOC1 ZINC000040941343 181687044 /nfs/dbraw/zinc/68/70/44/181687044.db2.gz PPXVFYKFADACSJ-SSDOTTSWSA-N 0 0 224.235 1.383 10 0 BDAERN Nc1n[nH]cc1-c1nc(-c2cccnc2)no1 ZINC000035279349 181664502 /nfs/dbraw/zinc/66/45/02/181664502.db2.gz BBDHUZIUHRFNIR-UHFFFAOYSA-N 0 0 228.215 1.104 10 0 BDAERN Nc1ccc(C(=O)NCc2cscn2)c(N)c1 ZINC000104442399 181701609 /nfs/dbraw/zinc/70/16/09/181701609.db2.gz SFEBKOOEAGOTKO-UHFFFAOYSA-N 0 0 248.311 1.238 10 0 BDAERN Nc1ccc(C(=O)Nc2nncs2)c(F)c1 ZINC000043572000 181702429 /nfs/dbraw/zinc/70/24/29/181702429.db2.gz ILYJAWIDXOTNEL-UHFFFAOYSA-N 0 0 238.247 1.512 10 0 BDAERN Nc1ccc(F)cc1CN1C(=O)CCCC1=O ZINC000035326971 181711689 /nfs/dbraw/zinc/71/16/89/181711689.db2.gz QSDLHUMBJIVXGE-UHFFFAOYSA-N 0 0 236.246 1.447 10 0 BDAERN Nc1ccc2c(c1)N(CCC(=O)NC1CC1)CC2 ZINC000054050059 181730068 /nfs/dbraw/zinc/73/00/68/181730068.db2.gz GZSVKCQCNSXBII-UHFFFAOYSA-N 0 0 245.326 1.300 10 0 BDAERN Nc1cccc(CC(=O)N[C@H]2CCCC[C@H]2O)c1 ZINC000052923709 181742035 /nfs/dbraw/zinc/74/20/35/181742035.db2.gz YWGSEYMQELYUJS-QWHCGFSZSA-N 0 0 248.326 1.231 10 0 BDAERN Cc1cocc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000624262233 371449507 /nfs/dbraw/zinc/44/95/07/371449507.db2.gz KWIPGDNYVTVLSA-VHSXEESVSA-N 0 0 223.272 1.621 10 0 BDAERN Nc1ccc(O)c(-c2n[nH]c([C@@H]3CCCO3)n2)c1 ZINC000072237597 181720251 /nfs/dbraw/zinc/72/02/51/181720251.db2.gz GCKOTFNUCCGXQM-JTQLQIEISA-N 0 0 246.270 1.611 10 0 BDAERN Nc1ccc(O[C@H]2CCOC2=O)cc1Cl ZINC000050470888 181722429 /nfs/dbraw/zinc/72/24/29/181722429.db2.gz SCJUMRNZJZLDEE-VIFPVBQESA-N 0 0 227.647 1.617 10 0 BDAERN Nc1ccccc1-c1n[nH]c(Cn2ccnc2)n1 ZINC000040175764 181751535 /nfs/dbraw/zinc/75/15/35/181751535.db2.gz WONWYMIZYOVXFR-UHFFFAOYSA-N 0 0 240.270 1.299 10 0 BDAERN C[C@H](O)Cn1nnc(-c2ccccc2Cl)n1 ZINC000474605009 371526205 /nfs/dbraw/zinc/52/62/05/371526205.db2.gz FQGNDVMAAWGIDU-ZETCQYMHSA-N 0 0 238.678 1.374 10 0 BDAERN Nc1ccccc1OCCNc1cnccn1 ZINC000038080109 181757139 /nfs/dbraw/zinc/75/71/39/181757139.db2.gz TZUUECXCVQWOPE-UHFFFAOYSA-N 0 0 230.271 1.550 10 0 BDAERN Nc1cccnc1Oc1cccc(CO)c1 ZINC000044422056 181759390 /nfs/dbraw/zinc/75/93/90/181759390.db2.gz KRUCHUNYWRTEHX-UHFFFAOYSA-N 0 0 216.240 1.948 10 0 BDAERN Nc1cccnc1[S@@](=O)C[C@@H]1CCCCO1 ZINC000042375879 181759527 /nfs/dbraw/zinc/75/95/27/181759527.db2.gz MHLSHMVRJMOMRS-XXFAHNHDSA-N 0 0 240.328 1.341 10 0 BDAERN Nc1cnccc1S[C@H]1CCC[C@H]1O ZINC000037690564 181771379 /nfs/dbraw/zinc/77/13/79/181771379.db2.gz QWSHLXVAEZHJFM-SCZZXKLOSA-N 0 0 210.302 1.669 10 0 BDAERN CSc1nc(N)cc(Br)n1 ZINC000161761783 371562672 /nfs/dbraw/zinc/56/26/72/371562672.db2.gz ICUSZCBNMFSSTL-UHFFFAOYSA-N 0 0 220.095 1.543 10 0 BDAERN OC1(C(F)(F)Br)CCC1 ZINC000225655615 371563301 /nfs/dbraw/zinc/56/33/01/371563301.db2.gz OTHGIPJVWZCYMX-UHFFFAOYSA-N 0 0 201.010 1.889 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)Nc1ccnc(Cl)n1 ZINC000161784864 371563533 /nfs/dbraw/zinc/56/35/33/371563533.db2.gz GLEWCJMJXYGVJU-RITPCOANSA-N 0 0 211.652 1.725 10 0 BDAERN O=c1nc[nH]c2c3c(sc21)CCCC3 ZINC000002541390 371576652 /nfs/dbraw/zinc/57/66/52/371576652.db2.gz COKZVYFGEPQESF-UHFFFAOYSA-N 0 0 206.270 1.863 10 0 BDAERN O[C@@H](c1cnns1)c1ccncc1F ZINC000161879880 371576897 /nfs/dbraw/zinc/57/68/97/371576897.db2.gz IKSZVCUMKAYJJL-MRVPVSSYSA-N 0 0 211.221 1.154 10 0 BDAERN Nc1nc(C(=O)Nc2ccccc2CO)cs1 ZINC000055186570 181780118 /nfs/dbraw/zinc/78/01/18/181780118.db2.gz COWHQQLVVILLEN-UHFFFAOYSA-N 0 0 249.295 1.470 10 0 BDAERN Clc1cncc2nnc(-c3cn[nH]c3)n21 ZINC000162049652 371605126 /nfs/dbraw/zinc/60/51/26/371605126.db2.gz ULFZWOCEKGDTJG-UHFFFAOYSA-N 0 0 220.623 1.168 10 0 BDAERN COc1cccc(Cl)c1[C@@H](O)CO ZINC000162110610 371612263 /nfs/dbraw/zinc/61/22/63/371612263.db2.gz MOSGREAIVQZFES-ZETCQYMHSA-N 0 0 202.637 1.374 10 0 BDAERN Cc1cc(C(=O)[C@H]2COCCN2)cs1 ZINC000226433102 371667342 /nfs/dbraw/zinc/66/73/42/371667342.db2.gz QMINGAUUDTYYPZ-SECBINFHSA-N 0 0 211.286 1.228 10 0 BDAERN O=C([O-])[C@@H]1CC[N@@H+]([C@@H]2CCCSC2)C1 ZINC000226445220 371667568 /nfs/dbraw/zinc/66/75/68/371667568.db2.gz MLZKOMBTSLMCEZ-RKDXNWHRSA-N 0 0 215.318 1.289 10 0 BDAERN COC1(C(=O)c2cccnc2N)CCC1 ZINC000131592196 371629511 /nfs/dbraw/zinc/62/95/11/371629511.db2.gz UETLZAMYLZBYSS-UHFFFAOYSA-N 0 0 206.245 1.416 10 0 BDAERN O=C(Nc1cncc(Cl)n1)[C@H]1CCCS1 ZINC000162211706 371631390 /nfs/dbraw/zinc/63/13/90/371631390.db2.gz GXSYSOSKSMEMEH-ZCFIWIBFSA-N 0 0 243.719 1.964 10 0 BDAERN COc1nc(Cl)ccc1N1CC[C@H](O)C1 ZINC000216025130 371680990 /nfs/dbraw/zinc/68/09/90/371680990.db2.gz SCWFERGKGOXXQO-ZETCQYMHSA-N 0 0 228.679 1.315 10 0 BDAERN [NH3+][C@@H](Cc1ccc(Cl)c(O)c1)C(=O)[O-] ZINC000215812713 371636976 /nfs/dbraw/zinc/63/69/76/371636976.db2.gz OMUYGYYMCFKAET-ZETCQYMHSA-N 0 0 215.636 1.000 10 0 BDAERN Nc1nc(Cl)nc(-c2ccsc2)n1 ZINC000072192349 181783975 /nfs/dbraw/zinc/78/39/75/181783975.db2.gz JDBSDGUONMXIEG-UHFFFAOYSA-N 0 0 212.665 1.836 10 0 BDAERN C[C@@H]1CN(c2cccc(F)n2)[C@@H](C)CO1 ZINC000226738782 371733943 /nfs/dbraw/zinc/73/39/43/371733943.db2.gz HMMMNOOHZAHHMP-DTWKUNHWSA-N 0 0 210.252 1.834 10 0 BDAERN Cc1nc(NCc2ccccn2)n(C)n1 ZINC000162488919 371696883 /nfs/dbraw/zinc/69/68/83/371696883.db2.gz CLCAUELYHWXHBC-UHFFFAOYSA-N 0 0 203.249 1.131 10 0 BDAERN Cc1cc(Cl)c(S(N)(=O)=O)cc1Cl ZINC000132251943 371775472 /nfs/dbraw/zinc/77/54/72/371775472.db2.gz VRTZTDLUGCPZBU-UHFFFAOYSA-N 0 0 240.111 1.949 10 0 BDAERN Cc1cccc(O)c1C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000627610515 371778900 /nfs/dbraw/zinc/77/89/00/371778900.db2.gz UVBQREMUENVVKE-QWRGUYRKSA-N 0 0 249.310 1.686 10 0 BDAERN Nc1sc2c(c1Br)OCCO2 ZINC000107012514 181821000 /nfs/dbraw/zinc/82/10/00/181821000.db2.gz ILMVTUFOINXEHU-UHFFFAOYSA-N 0 0 236.090 1.864 10 0 BDAERN COc1ccccc1CC(C)(CO)CO ZINC000057496240 371850830 /nfs/dbraw/zinc/85/08/30/371850830.db2.gz WYQVLGPZVQZCIY-UHFFFAOYSA-N 0 0 210.273 1.229 10 0 BDAERN COc1cccc(CC(C)(CO)CO)c1 ZINC000057496242 371851567 /nfs/dbraw/zinc/85/15/67/371851567.db2.gz STXDSOONCKHHIR-UHFFFAOYSA-N 0 0 210.273 1.229 10 0 BDAERN C[C@@H]1CN([C@H]2CCCC2=O)C[C@H](C)N1C ZINC000230137490 371859043 /nfs/dbraw/zinc/85/90/43/371859043.db2.gz FRAMABOMLOBEDT-AXFHLTTASA-N 0 0 210.321 1.132 10 0 BDAERN O=C(N[C@H]1CCCC[C@H]1CO)C(F)(F)F ZINC000230182038 371866403 /nfs/dbraw/zinc/86/64/03/371866403.db2.gz OWEOISVCOZEMMW-BQBZGAKWSA-N 0 0 225.210 1.216 10 0 BDAERN CN1C(=O)C2(CC2)N[C@H]1c1cccs1 ZINC000132630392 371876960 /nfs/dbraw/zinc/87/69/60/371876960.db2.gz ZCJSOJVDXMSEDX-MRVPVSSYSA-N 0 0 208.286 1.341 10 0 BDAERN Cc1cc(C)nc(S[C@H](C)C(N)=O)n1 ZINC000057622947 371877029 /nfs/dbraw/zinc/87/70/29/371877029.db2.gz PYNXDLOXRWXLOJ-SSDOTTSWSA-N 0 0 211.290 1.059 10 0 BDAERN O=S1(=O)CCNc2cccc(Cl)c21 ZINC000162914743 371884216 /nfs/dbraw/zinc/88/42/16/371884216.db2.gz LQWMRJVOLWGUAD-UHFFFAOYSA-N 0 0 217.677 1.539 10 0 BDAERN Cc1cnc([C@H](N)c2ccsc2)nc1 ZINC000132663532 371888535 /nfs/dbraw/zinc/88/85/35/371888535.db2.gz CWXTVYDDLHWTNU-SECBINFHSA-N 0 0 205.286 1.895 10 0 BDAERN CNc1ncc(Cl)c(S[C@H](C)CO)n1 ZINC000162937182 371890380 /nfs/dbraw/zinc/89/03/80/371890380.db2.gz XLAWKMQHAFXVTB-RXMQYKEDSA-N 0 0 233.724 1.645 10 0 BDAERN COc1ccc([C@](C)(O)CO)cc1F ZINC000132883575 371943594 /nfs/dbraw/zinc/94/35/94/371943594.db2.gz SDHUYAMWVUZANA-SNVBAGLBSA-N 0 0 200.209 1.034 10 0 BDAERN C[C@](O)(CO)c1ccc(F)c(Cl)c1 ZINC000132824135 371929723 /nfs/dbraw/zinc/92/97/23/371929723.db2.gz PGXMAAOBTSSQNW-VIFPVBQESA-N 0 0 204.628 1.679 10 0 BDAERN Cc1sccc1[C@H](O)c1ccncn1 ZINC000227748802 371930065 /nfs/dbraw/zinc/93/00/65/371930065.db2.gz DBWBUTHVBHKXSE-JTQLQIEISA-N 0 0 206.270 1.928 10 0 BDAERN NOCc1cncc(Br)c1 ZINC000132987929 371963856 /nfs/dbraw/zinc/96/38/56/371963856.db2.gz XZAIHFDEUNKTQT-UHFFFAOYSA-N 0 0 203.039 1.234 10 0 BDAERN O=[S@](C[C@@H]1CO1)c1ccc(F)c(Cl)c1 ZINC000227965714 371963989 /nfs/dbraw/zinc/96/39/89/371963989.db2.gz ZDGZYKREHHUBQW-DXRPGJJCSA-N 0 0 234.679 1.986 10 0 BDAERN O[C@@H](CNc1cncc(Cl)n1)C(F)F ZINC000227983762 371967911 /nfs/dbraw/zinc/96/79/11/371967911.db2.gz INSXRIDZLLLWDW-BYPYZUCNSA-N 0 0 223.610 1.168 10 0 BDAERN Cn1cc(-c2cn3ccsc3n2)cn1 ZINC000228003275 371971571 /nfs/dbraw/zinc/97/15/71/371971571.db2.gz XJFVNNKGLATPRE-UHFFFAOYSA-N 0 0 204.258 1.796 10 0 BDAERN COCC(=O)c1ncccc1Br ZINC000133048976 371978980 /nfs/dbraw/zinc/97/89/80/371978980.db2.gz OQVCKOYXGLSPEW-UHFFFAOYSA-N 0 0 230.061 1.673 10 0 BDAERN C[C@H]1SCCS[C@H]1c1ncnc(N)n1 ZINC000228193077 372002387 /nfs/dbraw/zinc/00/23/87/372002387.db2.gz XFZKVMLLNZYGAE-PHDIDXHHSA-N 0 0 228.346 1.363 10 0 BDAERN CCN1C(=S)N=NC1[C@@]1(C)CCCO1 ZINC000228198755 372002453 /nfs/dbraw/zinc/00/24/53/372002453.db2.gz UAXHRYSLFFCSJZ-SECBINFHSA-N 0 0 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/nfs/dbraw/zinc/60/56/52/344605652.db2.gz JKFOTCHHBRJTNA-UHFFFAOYSA-N 0 0 223.125 1.665 10 0 BDAERN CCOC(=O)c1ccc(C#N)c(C=O)c1F ZINC000396144967 344618141 /nfs/dbraw/zinc/61/81/41/344618141.db2.gz RIZAUTLPIWSMSY-UHFFFAOYSA-N 0 0 221.187 1.687 10 0 BDAERN NS(=O)(=O)c1cc(F)cc(F)c1C(F)F ZINC000396113161 344605816 /nfs/dbraw/zinc/60/58/16/344605816.db2.gz NCYGHDGQBWRSEU-UHFFFAOYSA-N 0 0 243.181 1.550 10 0 BDAERN COC(=O)Cc1c(=O)[nH]ccc1C(F)(F)F ZINC000396117258 344607051 /nfs/dbraw/zinc/60/70/51/344607051.db2.gz KPIISZUPCBGPFP-UHFFFAOYSA-N 0 0 235.161 1.522 10 0 BDAERN O=[N+]([O-])c1cccc(CO)c1OC(F)(F)F ZINC000396118234 344607418 /nfs/dbraw/zinc/60/74/18/344607418.db2.gz ZFMHZGCBLRWEMR-UHFFFAOYSA-N 0 0 237.133 1.986 10 0 BDAERN OC1CCN(c2nc(Cl)ns2)CC1 ZINC000000232823 344653002 /nfs/dbraw/zinc/65/30/02/344653002.db2.gz MQWTUVJAOMGMAM-UHFFFAOYSA-N 0 0 219.697 1.153 10 0 BDAERN COc1ccc(N2CCCC(=O)C2)nc1 ZINC000234971553 344659522 /nfs/dbraw/zinc/65/95/22/344659522.db2.gz 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COC(=O)Cc1ccc(F)c(C#N)c1C=O ZINC000396151134 344623763 /nfs/dbraw/zinc/62/37/63/344623763.db2.gz BXGXWUQTFZJDOK-UHFFFAOYSA-N 0 0 221.187 1.225 10 0 BDAERN COC(=O)Cc1ccc(C)c(F)c1C#N ZINC000396151122 344623931 /nfs/dbraw/zinc/62/39/31/344623931.db2.gz BTVYYAWRVCODRG-UHFFFAOYSA-N 0 0 207.204 1.721 10 0 BDAERN COC(=O)Cc1cc(F)c(C#N)cc1O ZINC000396153685 344625623 /nfs/dbraw/zinc/62/56/23/344625623.db2.gz NXRCINCELKNHPI-UHFFFAOYSA-N 0 0 209.176 1.118 10 0 BDAERN CCOC(=O)Cc1cc(F)c(F)c(C#N)c1 ZINC000396153697 344625744 /nfs/dbraw/zinc/62/57/44/344625744.db2.gz NZDRDMVHYLAZQB-UHFFFAOYSA-N 0 0 225.194 1.942 10 0 BDAERN CCOC(=O)Cc1cc(O)c(C)c(C#N)c1 ZINC000396154715 344626435 /nfs/dbraw/zinc/62/64/35/344626435.db2.gz PODBJOGMRATERL-UHFFFAOYSA-N 0 0 219.240 1.678 10 0 BDAERN CCOC(=O)Cc1c(C#N)ccc(C)c1O ZINC000396157016 344628621 /nfs/dbraw/zinc/62/86/21/344628621.db2.gz SSTDJCOUMJCTMU-UHFFFAOYSA-N 0 0 219.240 1.678 10 0 BDAERN CCc1ccc(C=O)c(C(=O)OC)c1C#N ZINC000396158421 344631918 /nfs/dbraw/zinc/63/19/18/344631918.db2.gz KAVTXYCFKMSCNU-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCOC(=O)Cc1ccc(O)c(C#N)c1C ZINC000396159583 344633068 /nfs/dbraw/zinc/63/30/68/344633068.db2.gz WURRBQRYQMSGIF-UHFFFAOYSA-N 0 0 219.240 1.678 10 0 BDAERN COC(=O)c1c(C)cc(C#N)cc1[N+](=O)[O-] ZINC000396160317 344633232 /nfs/dbraw/zinc/63/32/32/344633232.db2.gz MOXDMXKIGSTBBY-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN CCc1ccc(C#N)c(CC(=O)OC)c1O ZINC000396160771 344633475 /nfs/dbraw/zinc/63/34/75/344633475.db2.gz OLXGIZRTGSCIPL-UHFFFAOYSA-N 0 0 219.240 1.542 10 0 BDAERN COC(=O)c1cc(OC)cc(C=O)c1C#N ZINC000396161669 344634154 /nfs/dbraw/zinc/63/41/54/344634154.db2.gz PQXKJALJGINHNN-UHFFFAOYSA-N 0 0 219.196 1.166 10 0 BDAERN COC(=O)[C@@H]1CCCN1c1nc(C)cs1 ZINC000050070859 344634236 /nfs/dbraw/zinc/63/42/36/344634236.db2.gz RKEMGSRUZRNAJK-QMMMGPOBSA-N 0 0 226.301 1.593 10 0 BDAERN CO[C@@H]1CCC[C@H]1NC(=O)n1ccnc1 ZINC000050376212 344679147 /nfs/dbraw/zinc/67/91/47/344679147.db2.gz ACZUJJKMQZWHPQ-RKDXNWHRSA-N 0 0 209.249 1.008 10 0 BDAERN COC(=O)c1c(C)c(C#N)ccc1[N+](=O)[O-] ZINC000396163424 344635084 /nfs/dbraw/zinc/63/50/84/344635084.db2.gz QKLJPGZROLZAKD-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN C[C@@H](Nc1cc(Cl)ncn1)[C@H]1CCOC1 ZINC000158717094 344730677 /nfs/dbraw/zinc/73/06/77/344730677.db2.gz FTLBOGVRHSRORV-SFYZADRCSA-N 0 0 227.695 1.967 10 0 BDAERN Nc1ncccc1[C@@H](O)C(F)(F)Cl ZINC000158718011 344731227 /nfs/dbraw/zinc/73/12/27/344731227.db2.gz NIIVETGBESCVCG-RXMQYKEDSA-N 0 0 208.595 1.529 10 0 BDAERN [O-]C1=[NH+]CCCN1C1Cc2ccccc2C1 ZINC000116565146 344732535 /nfs/dbraw/zinc/73/25/35/344732535.db2.gz QPJLKSWUTXENDK-UHFFFAOYSA-N 0 0 216.284 1.569 10 0 BDAERN Cc1cc(C[C@@H](O)C(F)(F)Cl)n(C)n1 ZINC000158724701 344732903 /nfs/dbraw/zinc/73/29/03/344732903.db2.gz RFEVLVPPUDUJEX-SSDOTTSWSA-N 0 0 224.638 1.464 10 0 BDAERN C[C@H]1[C@H](O)CCCN1Cc1nnsc1Cl ZINC000307060761 344742346 /nfs/dbraw/zinc/74/23/46/344742346.db2.gz DQTAQUWTBHVXKO-POYBYMJQSA-N 0 0 247.751 1.537 10 0 BDAERN Cn1ncnc1S[C@@H]1CCCC(=O)C1 ZINC000127966946 344698716 /nfs/dbraw/zinc/69/87/16/344698716.db2.gz KCUPHASZJQSIRK-MRVPVSSYSA-N 0 0 211.290 1.419 10 0 BDAERN C[C@H](COCc1ccccc1)CS(N)(=O)=O ZINC000070065298 537856455 /nfs/dbraw/zinc/85/64/55/537856455.db2.gz CGGJSDDFOFGGEL-SNVBAGLBSA-N 0 0 243.328 1.128 10 0 BDAERN Cc1cc(N)ccc1C(=O)N(C)C1CC1 ZINC000044748297 187293114 /nfs/dbraw/zinc/29/31/14/187293114.db2.gz MWFSQOVTUKWYFL-UHFFFAOYSA-N 0 0 204.273 1.812 10 0 BDAERN C[NH2+]Cc1coc(OCc2ccccc2)n1 ZINC000166205322 344788173 /nfs/dbraw/zinc/78/81/73/344788173.db2.gz ZKEKVJNREFHISV-UHFFFAOYSA-N 0 0 218.256 1.973 10 0 BDAERN O=c1cc(Cl)ncn1CCC(F)(F)F ZINC000166226424 344807007 /nfs/dbraw/zinc/80/70/07/344807007.db2.gz PCROEQXXLBKNJO-UHFFFAOYSA-N 0 0 226.585 1.849 10 0 BDAERN O=c1cc(Cl)ncn1C/C=C/Cl ZINC000166228833 344807028 /nfs/dbraw/zinc/80/70/28/344807028.db2.gz IUKFAJTXPRCSNE-OWOJBTEDSA-N 0 0 205.044 1.649 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)OC ZINC000387775186 347081568 /nfs/dbraw/zinc/08/15/68/347081568.db2.gz WIOBHPUWOQEGJZ-MXWKQRLJSA-N 0 0 239.315 1.587 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C[C@H](O)c1ccccc1 ZINC000077368142 344817544 /nfs/dbraw/zinc/81/75/44/344817544.db2.gz ZUMKMVKIKDYFME-BZPMIXESSA-N 0 0 235.327 1.829 10 0 BDAERN C[C@]1(C(=O)[O-])CCCC[C@@H]1[NH+]1CC=CC1 ZINC000135660217 344839386 /nfs/dbraw/zinc/83/93/86/344839386.db2.gz XPTMSDJMSSPJJF-JQWIXIFHSA-N 0 0 209.289 1.892 10 0 BDAERN CCN(Cc1nn(C)cc1C=O)CC(C)C ZINC000675053342 537864714 /nfs/dbraw/zinc/86/47/14/537864714.db2.gz GNJAXZKUPUOPDK-UHFFFAOYSA-N 0 0 223.320 1.711 10 0 BDAERN O=C1CCN(c2cc(F)c(F)cc2F)C1 ZINC000061094203 344847182 /nfs/dbraw/zinc/84/71/82/344847182.db2.gz FHNNDXPBZQITBQ-UHFFFAOYSA-N 0 0 215.174 1.883 10 0 BDAERN Cc1ccc(NCc2cnn(C)c2)c(N)c1 ZINC000041054662 178765854 /nfs/dbraw/zinc/76/58/54/178765854.db2.gz DQINAZHCUCLIPC-UHFFFAOYSA-N 0 0 216.288 1.923 10 0 BDAERN Cc1cc(N)nn1CCOCCC(C)C ZINC000300906995 537869360 /nfs/dbraw/zinc/86/93/60/537869360.db2.gz RCCVJQUHJJUZLH-UHFFFAOYSA-N 0 0 211.309 1.836 10 0 BDAERN Nc1ccc(Br)c2n[nH]nc21 ZINC000034580551 347084521 /nfs/dbraw/zinc/08/45/21/347084521.db2.gz XTVBAXJNZGYSOR-UHFFFAOYSA-N 0 0 213.038 1.303 10 0 BDAERN C[C@@H]1CSCCN1c1cc(N)ns1 ZINC000235313246 344881063 /nfs/dbraw/zinc/88/10/63/344881063.db2.gz QIYJJDVIFNFETF-ZCFIWIBFSA-N 0 0 215.347 1.667 10 0 BDAERN Cc1cc(C(=O)[O-])cc(N[C@H]2C[C@@H]2C)[nH+]1 ZINC000166406245 344888697 /nfs/dbraw/zinc/88/86/97/344888697.db2.gz SDKXTJDYZFFCGK-RCOVLWMOSA-N 0 0 206.245 1.909 10 0 BDAERN Cc1cc(N)nn1CCc1ccccn1 ZINC000300952455 537871237 /nfs/dbraw/zinc/87/12/37/537871237.db2.gz ZUFGYLKERFCRAU-UHFFFAOYSA-N 0 0 202.261 1.411 10 0 BDAERN CCC1(O)CN(Cc2c(F)cccc2F)C1 ZINC000166691051 168504096 /nfs/dbraw/zinc/50/40/96/168504096.db2.gz JXDFJDORYMMZQT-UHFFFAOYSA-N 0 0 227.254 1.922 10 0 BDAERN [NH3+]Cc1nc2c([nH]1)CCc1sccc1-2 ZINC000061326877 344907906 /nfs/dbraw/zinc/90/79/06/344907906.db2.gz KZMMQRVNIYPTOK-UHFFFAOYSA-N 0 0 205.286 1.696 10 0 BDAERN Cc1cnc(Cn2cc[nH]c2=S)cn1 ZINC000061321939 344908698 /nfs/dbraw/zinc/90/86/98/344908698.db2.gz XCXIEWSFMZUUNO-UHFFFAOYSA-N 0 0 206.274 1.692 10 0 BDAERN C[C@H](CO)NC(=O)c1ccc(Cl)nc1Cl ZINC000235487241 344924115 /nfs/dbraw/zinc/92/41/15/344924115.db2.gz ZONAGWFSRUDPET-RXMQYKEDSA-N 0 0 249.097 1.499 10 0 BDAERN CC(C)(C)c1cc(C(=O)[O-])cc(NN)[nH+]1 ZINC000166557882 344927045 /nfs/dbraw/zinc/92/70/45/344927045.db2.gz QGRPUFCKFJMKKR-UHFFFAOYSA-N 0 0 209.249 1.363 10 0 BDAERN C[C@H](NC(=O)C(F)F)c1nccs1 ZINC000235525047 344932724 /nfs/dbraw/zinc/93/27/24/344932724.db2.gz ORKJNOWJRTWKRI-BYPYZUCNSA-N 0 0 206.217 1.585 10 0 BDAERN CNC(=O)c1ccc(N)c(C(F)(F)F)c1 ZINC000050697521 187295811 /nfs/dbraw/zinc/29/58/11/187295811.db2.gz AIDMFPRPJVPPOD-UHFFFAOYSA-N 0 0 218.178 1.647 10 0 BDAERN C[C@H](O)[C@H](O)c1ccc(Cl)cc1F ZINC000235558484 344938523 /nfs/dbraw/zinc/93/85/23/344938523.db2.gz FYGXSZOHLZTGRS-CDUCUWFYSA-N 0 0 204.628 1.893 10 0 BDAERN Brc1cn(C2COC2)cn1 ZINC000667414527 537874709 /nfs/dbraw/zinc/87/47/09/537874709.db2.gz KNNRKTZISMVCTD-UHFFFAOYSA-N 0 0 203.039 1.217 10 0 BDAERN CCOC(=O)c1cc2ncc(C)cn2n1 ZINC000144504632 344936219 /nfs/dbraw/zinc/93/62/19/344936219.db2.gz RSMJARRDNQKOGH-UHFFFAOYSA-N 0 0 205.217 1.214 10 0 BDAERN OCc1c[nH]c(-c2ccc(Br)o2)n1 ZINC000062820572 347085549 /nfs/dbraw/zinc/08/55/49/347085549.db2.gz SCSQGBREZWRTEG-UHFFFAOYSA-N 0 0 243.060 1.925 10 0 BDAERN C[C@H](CN1CC(=O)CC1=O)c1nccs1 ZINC000235456591 344918969 /nfs/dbraw/zinc/91/89/69/344918969.db2.gz CQSAGKYKQPLQQS-SSDOTTSWSA-N 0 0 224.285 1.048 10 0 BDAERN CC(C)[C@H](C)NC(=O)c1ccnc(N)c1 ZINC000050700711 187296000 /nfs/dbraw/zinc/29/60/00/187296000.db2.gz UFLSPEVEEBDTCK-QMMMGPOBSA-N 0 0 207.277 1.438 10 0 BDAERN C[C@H](O)[C@@H](O)Cc1ccc(Cl)c(F)c1 ZINC000235600575 344953060 /nfs/dbraw/zinc/95/30/60/344953060.db2.gz UWGAUPBWAXXAIZ-WKEGUHRASA-N 0 0 218.655 1.763 10 0 BDAERN Cc1c(N)nsc1N[C@@H]1CCO[C@@H]1C ZINC000235615036 344955178 /nfs/dbraw/zinc/95/51/78/344955178.db2.gz 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0 BDAERN CNS(=O)(=O)[C@@H](C)c1cc(C)sc1C ZINC000669375682 537959733 /nfs/dbraw/zinc/95/97/33/537959733.db2.gz QLJWIWPPLLOGRT-QMMMGPOBSA-N 0 0 233.358 1.975 10 0 BDAERN COc1nccnc1[C@H](O)C(F)(F)F ZINC000167491915 346255471 /nfs/dbraw/zinc/25/54/71/346255471.db2.gz CLGVRZXGYMVPOU-YFKPBYRVSA-N 0 0 208.139 1.081 10 0 BDAERN CCOC(=O)c1nc2ccc(Cl)nn2c1C ZINC000167506074 346256611 /nfs/dbraw/zinc/25/66/11/346256611.db2.gz AWTAPOCUIOOFIB-UHFFFAOYSA-N 0 0 239.662 1.868 10 0 BDAERN CC(C)(C)[C@@H](O)Cn1ccsc1=O ZINC000307540618 187317923 /nfs/dbraw/zinc/31/79/23/187317923.db2.gz NBLLHBRLNUUWEP-ZETCQYMHSA-N 0 0 201.291 1.317 10 0 BDAERN CCC[C@H]([C@H]1CC1(C)C)S(=O)(=O)NC ZINC000669376469 537961109 /nfs/dbraw/zinc/96/11/09/537961109.db2.gz UMNJFHKRMZWXII-RKDXNWHRSA-N 0 0 219.350 1.750 10 0 BDAERN COc1cc2[nH]nc(C)c(=O)c2cc1F ZINC000669376642 537963158 /nfs/dbraw/zinc/96/31/58/537963158.db2.gz DZWCNXQAVNTKNO-UHFFFAOYSA-N 0 0 208.192 1.792 10 0 BDAERN Cc1cccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1O ZINC000035236854 179021018 /nfs/dbraw/zinc/02/10/18/179021018.db2.gz GVPFBXAPQYWHPP-JQWIXIFHSA-N 0 0 249.310 1.998 10 0 BDAERN Cc1cccc(C)c1NC(=O)c1n[nH]c(N)n1 ZINC000055164353 179043833 /nfs/dbraw/zinc/04/38/33/179043833.db2.gz SKDOVLGYKRRHEF-UHFFFAOYSA-N 0 0 231.259 1.256 10 0 BDAERN C=Cc1c(N)c(=O)[nH]nc1-c1ccccc1 ZINC000028655232 187320627 /nfs/dbraw/zinc/32/06/27/187320627.db2.gz CDXSNLXZFPZPIX-UHFFFAOYSA-N 0 0 213.240 1.662 10 0 BDAERN C[C@@H]1C[C@H](c2ncc(C(=O)[O-])s2)CC[NH2+]1 ZINC000669378786 537973727 /nfs/dbraw/zinc/97/37/27/537973727.db2.gz NJBWPCDKUDSQMT-RNFRBKRXSA-N 0 0 226.301 1.697 10 0 BDAERN CN(C)n1c(=S)[nH]c2cc(Cl)cnc21 ZINC000148661936 346383468 /nfs/dbraw/zinc/38/34/68/346383468.db2.gz UPMKJUAIGFSSIK-UHFFFAOYSA-N 0 0 228.708 1.571 10 0 BDAERN CCC(C)(C)c1ncc(C(=O)OC)c(=O)[nH]1 ZINC000669378470 537971669 /nfs/dbraw/zinc/97/16/69/537971669.db2.gz HIUXWASUUVNEER-UHFFFAOYSA-N 0 0 224.260 1.656 10 0 BDAERN Nc1c(-c2ccsc2)cnn1CCO ZINC000675054869 537976645 /nfs/dbraw/zinc/97/66/45/537976645.db2.gz LFKUDYMOEGYAQZ-UHFFFAOYSA-N 0 0 209.274 1.186 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCC(=O)[C@H](C)C1 ZINC000300237304 346423977 /nfs/dbraw/zinc/42/39/77/346423977.db2.gz YJEADUCYCUSBHA-MXWKQRLJSA-N 0 0 223.316 1.860 10 0 BDAERN COC(=O)[C@@H]1CO[C@]2(CCCC(C)(C)C2)N1 ZINC000669379494 537980109 /nfs/dbraw/zinc/98/01/09/537980109.db2.gz DEBBYGITXMAIGL-CABZTGNLSA-N 0 0 227.304 1.444 10 0 BDAERN OC[C@@](O)(C1=CCSCC1)C(F)(F)F ZINC000675054936 537980790 /nfs/dbraw/zinc/98/07/90/537980790.db2.gz XHXQYLFLPKRFRC-SSDOTTSWSA-N 0 0 228.235 1.335 10 0 BDAERN Cc1ncc(Cn2ccn(C)c2=O)s1 ZINC000160414355 346452781 /nfs/dbraw/zinc/45/27/81/346452781.db2.gz MSCOFJQNGPLYAG-UHFFFAOYSA-N 0 0 209.274 1.000 10 0 BDAERN COc1cc(Br)nc(C)n1 ZINC000160422842 346453206 /nfs/dbraw/zinc/45/32/06/346453206.db2.gz OZEZTPPYLARFMQ-UHFFFAOYSA-N 0 0 203.039 1.556 10 0 BDAERN CC[C@@H]1CN(Cc2nccs2)CCC1=O ZINC000229759929 346459422 /nfs/dbraw/zinc/45/94/22/346459422.db2.gz GCXRBBHAHVNFJT-SECBINFHSA-N 0 0 224.329 1.944 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)N1OC2CCC1CC2 ZINC000636404436 346477731 /nfs/dbraw/zinc/47/77/31/346477731.db2.gz LMJQMOAJZBVABF-SFXRXQKFSA-N 0 0 225.288 1.496 10 0 BDAERN Nc1cnc(-c2ccncc2)c(Cl)n1 ZINC000149188592 346503904 /nfs/dbraw/zinc/50/39/04/346503904.db2.gz KWIORQAVKNULFQ-UHFFFAOYSA-N 0 0 206.636 1.774 10 0 BDAERN CCn1ccnc1[C@H](O)c1nccs1 ZINC000161530075 346491292 /nfs/dbraw/zinc/49/12/92/346491292.db2.gz MWBRNEYCJHZVHZ-ZETCQYMHSA-N 0 0 209.274 1.441 10 0 BDAERN O[C@@H](Cc1cncs1)c1cnns1 ZINC000161638774 346495130 /nfs/dbraw/zinc/49/51/30/346495130.db2.gz CTKNAQTXCNTHBE-LURJTMIESA-N 0 0 213.287 1.271 10 0 BDAERN O[C@H](Cc1cccnc1)c1cnsn1 ZINC000161711930 346497256 /nfs/dbraw/zinc/49/72/56/346497256.db2.gz FALUPTXSGBUAIR-SECBINFHSA-N 0 0 207.258 1.209 10 0 BDAERN Clc1cncnc1I ZINC000161753116 346498494 /nfs/dbraw/zinc/49/84/94/346498494.db2.gz JXSSJBXCURDBHS-UHFFFAOYSA-N 0 0 240.431 1.735 10 0 BDAERN Cc1cccc(N)c1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000019255007 179119224 /nfs/dbraw/zinc/11/92/24/179119224.db2.gz XOARNJZKASZTSH-QWRGUYRKSA-N 0 0 248.326 1.827 10 0 BDAERN O=C([O-])[C@H]1[NH2+]CCc2c3ccc(F)cc3[nH]c21 ZINC000082342423 537982568 /nfs/dbraw/zinc/98/25/68/537982568.db2.gz RXXMVVVZCLUPAQ-NSHDSACASA-N 0 0 234.230 1.578 10 0 BDAERN O=C([O-])c1cc(Cl)nc([C@@H]2CCC[NH2+]C2)n1 ZINC000669380176 537983844 /nfs/dbraw/zinc/98/38/44/537983844.db2.gz SYHIQBWZWGPPEW-ZCFIWIBFSA-N 0 0 241.678 1.295 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)NCC1CC1 ZINC000035346793 179120998 /nfs/dbraw/zinc/12/09/98/179120998.db2.gz VYRHIXRZAPEYBS-UHFFFAOYSA-N 0 0 240.328 1.266 10 0 BDAERN Cc1cccc(N2CCOCC(F)(F)C2)n1 ZINC000289190349 179122177 /nfs/dbraw/zinc/12/21/77/179122177.db2.gz WPVIOMOIWZAWHF-UHFFFAOYSA-N 0 0 228.242 1.862 10 0 BDAERN CC(=O)N1C[C@]2(C[C@H]3O[C@H]3C2)[C@@H]1C(C)(C)C ZINC000669380049 537984565 /nfs/dbraw/zinc/98/45/65/537984565.db2.gz GVVQNMQAPCGLPZ-NOHGZBONSA-N 0 0 223.316 1.811 10 0 BDAERN COC(=O)[C@@H]1CCN1c1ccccc1F ZINC000164123670 346591677 /nfs/dbraw/zinc/59/16/77/346591677.db2.gz YBCPIJGVWPLDMQ-JTQLQIEISA-N 0 0 209.220 1.577 10 0 BDAERN FC(F)COC1CCC2(CC1)OCCO2 ZINC000164141380 346592373 /nfs/dbraw/zinc/59/23/73/346592373.db2.gz PONMXGFAUHZDMK-UHFFFAOYSA-N 0 0 222.231 1.954 10 0 BDAERN COc1cc(OC)c2[nH]ccc(=O)c2n1 ZINC000149200663 346593343 /nfs/dbraw/zinc/59/33/43/346593343.db2.gz SWQHTESYKCFRDK-UHFFFAOYSA-N 0 0 206.201 1.353 10 0 BDAERN CCOC(=O)c1ccn(C(F)F)c(=O)c1 ZINC000585672668 346652362 /nfs/dbraw/zinc/65/23/62/346652362.db2.gz KTQAFONMGITSKI-UHFFFAOYSA-N 0 0 217.171 1.420 10 0 BDAERN O=c1c(Cl)nccn1C[C@H]1CCCO1 ZINC000165089672 346638943 /nfs/dbraw/zinc/63/89/43/346638943.db2.gz XVLHRCOWSRJTNN-SSDOTTSWSA-N 0 0 214.652 1.076 10 0 BDAERN COC(=O)[C@@H](SC)c1ccccc1N ZINC000205998257 346714642 /nfs/dbraw/zinc/71/46/42/346714642.db2.gz CFJXXSHOCLXHKO-VIFPVBQESA-N 0 0 211.286 1.846 10 0 BDAERN Cc1cccc(NC[C@H](C)N2CCOC[C@H]2C)n1 ZINC000253369277 179149073 /nfs/dbraw/zinc/14/90/73/179149073.db2.gz AORQMIYKZJEEDU-QWHCGFSZSA-N 0 0 249.358 1.911 10 0 BDAERN Cc1cccc(NC(=O)c2cc(N)cnc2C)n1 ZINC000038095008 179142298 /nfs/dbraw/zinc/14/22/98/179142298.db2.gz XMFVQIUNFFMKHB-UHFFFAOYSA-N 0 0 242.282 1.928 10 0 BDAERN C[C@H](Cc1c(F)cccc1Cl)NN ZINC000167117709 346698808 /nfs/dbraw/zinc/69/88/08/346698808.db2.gz SABPQUCESDJSBX-ZCFIWIBFSA-N 0 0 202.660 1.873 10 0 BDAERN Cc1cccc(N[C@H]2CCS(=O)(=O)C2)c1C ZINC000022213406 179157163 /nfs/dbraw/zinc/15/71/63/179157163.db2.gz QSRSGOBYKCVCOM-NSHDSACASA-N 0 0 239.340 1.902 10 0 BDAERN Cc1cccc(Nc2ncnc(N(C)C)c2N)n1 ZINC000040685319 179159991 /nfs/dbraw/zinc/15/99/91/179159991.db2.gz JHDSHJLRPCSGRS-UHFFFAOYSA-N 0 0 244.302 1.572 10 0 BDAERN Cc1cccc(OCC(=O)N(C)C(C)C)c1N ZINC000035283520 179163179 /nfs/dbraw/zinc/16/31/79/179163179.db2.gz XELASMULNBFAQK-UHFFFAOYSA-N 0 0 236.315 1.823 10 0 BDAERN Cc1cccc(OCC(=O)NC(C)(C)C)c1N ZINC000035283653 179163648 /nfs/dbraw/zinc/16/36/48/179163648.db2.gz ALCNDRXUQVTMRR-UHFFFAOYSA-N 0 0 236.315 1.871 10 0 BDAERN CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)C1 ZINC000115383107 370652689 /nfs/dbraw/zinc/65/26/89/370652689.db2.gz JQQVLBVQBKQHGD-RKDXNWHRSA-N 0 0 214.261 1.529 10 0 BDAERN Cc1cccc(OCCC(=O)N(C)C)c1N ZINC000037897544 179164174 /nfs/dbraw/zinc/16/41/74/179164174.db2.gz MCWRFQPZEOXWSN-UHFFFAOYSA-N 0 0 222.288 1.434 10 0 BDAERN Cc1cccc(OCCSC[C@@H](O)CO)c1 ZINC000086660461 179169799 /nfs/dbraw/zinc/16/97/99/179169799.db2.gz MHZCUEAGPYLUOJ-NSHDSACASA-N 0 0 242.340 1.460 10 0 BDAERN Cc1cccc(O[C@@H](C)C(=O)Nc2ncc[nH]2)c1 ZINC000070155277 179172837 /nfs/dbraw/zinc/17/28/37/179172837.db2.gz LGHJOSNXDWWYTP-JTQLQIEISA-N 0 0 245.282 1.546 10 0 BDAERN C[C@@H](O)C(C)(C)Nc1nsnc1Cl ZINC000128465268 347202394 /nfs/dbraw/zinc/20/23/94/347202394.db2.gz ISFZPYHEBPYKOY-SCSAIBSYSA-N 0 0 221.713 1.763 10 0 BDAERN CC(C)Oc1ccc2c(n1)N(C)CCN2 ZINC000669380281 537987519 /nfs/dbraw/zinc/98/75/19/537987519.db2.gz JXXIPPUYTBRBLJ-UHFFFAOYSA-N 0 0 207.277 1.731 10 0 BDAERN COCCOc1cc2[nH]ccc(=O)c2cc1OC ZINC000039122252 347180002 /nfs/dbraw/zinc/18/00/02/347180002.db2.gz PMGQJTPRQCFDDH-UHFFFAOYSA-N 0 0 249.266 1.562 10 0 BDAERN COC(=O)/C=C/c1ccccc1NC(C)=O ZINC000039238903 347187276 /nfs/dbraw/zinc/18/72/76/347187276.db2.gz OJRHLZXQEXLUGU-BQYQJAHWSA-N 0 0 219.240 1.831 10 0 BDAERN O=c1c2c(nc3ccccn31)CCCCC2 ZINC000039236008 347187412 /nfs/dbraw/zinc/18/74/12/347187412.db2.gz DZKSFGRSJNLERX-UHFFFAOYSA-N 0 0 214.268 1.963 10 0 BDAERN C[C@@H](O)c1ccc(Cn2cccn2)cc1 ZINC000059834950 347231133 /nfs/dbraw/zinc/23/11/33/347231133.db2.gz BQZADJRZCOWZTD-SNVBAGLBSA-N 0 0 202.257 1.985 10 0 BDAERN CC1(C)CN(c2ccccc2)C(=O)[C@H]1O ZINC000102279168 347288322 /nfs/dbraw/zinc/28/83/22/347288322.db2.gz JJZWNUSNHASPHA-SNVBAGLBSA-N 0 0 205.257 1.420 10 0 BDAERN Cc1cccc([C@](C)(C(=O)[O-])[NH+](C)C)c1 ZINC000048671542 179205368 /nfs/dbraw/zinc/20/53/68/179205368.db2.gz FEGIAPKWSVFCRQ-GFCCVEGCSA-N 0 0 207.273 1.856 10 0 BDAERN Cc1cccc([C@H]2NC(=O)[C@@H]3CCCCN32)c1 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ZINC000669384490 538016707 /nfs/dbraw/zinc/01/67/07/538016707.db2.gz WWDVVNUKFUQXRZ-MNOVXSKESA-N 0 0 214.261 1.276 10 0 BDAERN CCc1nc(C[NH2+][C@H](C)CO)sc1CC ZINC000669382877 538021136 /nfs/dbraw/zinc/02/11/36/538021136.db2.gz NELZAQJEFCTNGO-MRVPVSSYSA-N 0 0 228.361 1.738 10 0 BDAERN Cc1cc(=O)n([C@@H]2CCSC2)cc1N ZINC000725249531 538021741 /nfs/dbraw/zinc/02/17/41/538021741.db2.gz UUBCNKUKGNCUGS-MRVPVSSYSA-N 0 0 210.302 1.417 10 0 BDAERN COC(=O)[C@H](CC(C)C)n1ccc(N)n1 ZINC000725249503 538021895 /nfs/dbraw/zinc/02/18/95/538021895.db2.gz ITGWAEOBGMAKNN-QMMMGPOBSA-N 0 0 211.265 1.226 10 0 BDAERN NS(=O)(=O)[C@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000082863176 538024131 /nfs/dbraw/zinc/02/41/31/538024131.db2.gz LFDIWWQXKBCPHA-RITPCOANSA-N 0 0 231.239 1.396 10 0 BDAERN Cc1cc(=O)n(CC2CC(C)C2)cc1N ZINC000725249980 538022745 /nfs/dbraw/zinc/02/27/45/538022745.db2.gz OUMUAPWWYKDSDY-UHFFFAOYSA-N 0 0 206.289 1.785 10 0 BDAERN Cc1c(N)ccc(=O)n1C[C@H](C)C1CC1 ZINC000725249904 538022926 /nfs/dbraw/zinc/02/29/26/538022926.db2.gz LTCANDJPWHMXPN-QMMMGPOBSA-N 0 0 206.289 1.785 10 0 BDAERN NC(=O)c1ccc(OC(F)(F)F)cc1C=O ZINC000616575105 349086387 /nfs/dbraw/zinc/08/63/87/349086387.db2.gz AGVZEQITGBRWRQ-UHFFFAOYSA-N 0 0 233.145 1.497 10 0 BDAERN NC(=O)c1c(C=O)cccc1OC(F)(F)F ZINC000616576302 349100568 /nfs/dbraw/zinc/10/05/68/349100568.db2.gz MJIYCKNLPJZKAA-UHFFFAOYSA-N 0 0 233.145 1.497 10 0 BDAERN COc1cc(NC(=O)CC(C)C)cnc1N ZINC000616572885 349063733 /nfs/dbraw/zinc/06/37/33/349063733.db2.gz QFFJCQASQGEICL-UHFFFAOYSA-N 0 0 223.276 1.657 10 0 BDAERN C=CC(=O)N1CCN[C@@H](c2ccc(F)cc2)C1 ZINC000616573054 349064495 /nfs/dbraw/zinc/06/44/95/349064495.db2.gz WDPSULGRZWKYOM-GFCCVEGCSA-N 0 0 234.274 1.485 10 0 BDAERN C[C@@H](C(=O)NCc1ncccc1N)C(C)(C)C ZINC000616572276 349065969 /nfs/dbraw/zinc/06/59/69/349065969.db2.gz JXGGVDCJWYQBQR-VIFPVBQESA-N 0 0 235.331 1.962 10 0 BDAERN Cc1nn(COC2CCCC2)c(C)c1N ZINC000308812987 538026235 /nfs/dbraw/zinc/02/62/35/538026235.db2.gz OKDDLCZJHIOESX-UHFFFAOYSA-N 0 0 209.293 1.999 10 0 BDAERN Nc1cnn(CCCc2ccccc2)n1 ZINC000725250560 538026583 /nfs/dbraw/zinc/02/65/83/538026583.db2.gz LVHIUTBGXDTGQL-UHFFFAOYSA-N 0 0 202.261 1.493 10 0 BDAERN Cc1cccc(C)c1Cn1ncc(N)n1 ZINC000725250583 538026187 /nfs/dbraw/zinc/02/61/87/538026187.db2.gz MHVCRYDFQKWXKU-UHFFFAOYSA-N 0 0 202.261 1.525 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H](O)C1 ZINC000250600723 349176581 /nfs/dbraw/zinc/17/65/81/349176581.db2.gz YLHSUKDRBRKUDQ-HLTSFMKQSA-N 0 0 213.277 1.234 10 0 BDAERN CCOC(=O)[C@H](F)C(=O)Cc1ccccc1 ZINC000210365063 349159419 /nfs/dbraw/zinc/15/94/19/349159419.db2.gz PLNDZZVIHNGSFQ-LLVKDONJSA-N 0 0 224.231 1.699 10 0 BDAERN Cc1n[nH]c(C)c1Cc1c(C)n[nH]c1C ZINC000033798052 179825564 /nfs/dbraw/zinc/82/55/64/179825564.db2.gz YCVRIOKURDSNRO-UHFFFAOYSA-N 0 0 204.277 1.957 10 0 BDAERN CO[C@@H]1c2ccccc2CCN1S(C)(=O)=O ZINC000616583946 349327521 /nfs/dbraw/zinc/32/75/21/349327521.db2.gz LUKGVAWVKXCROX-LLVKDONJSA-N 0 0 241.312 1.149 10 0 BDAERN CO[C@@H]1c2ccccc2CCN1CCO ZINC000616583405 349311241 /nfs/dbraw/zinc/31/12/41/349311241.db2.gz CIQMMFFIHKLDRL-GFCCVEGCSA-N 0 0 207.273 1.182 10 0 BDAERN c1nocc1[C@H]1NCCc2ccccc21 ZINC000616583577 349317370 /nfs/dbraw/zinc/31/73/70/349317370.db2.gz FMSVOKLPZSJQTB-GFCCVEGCSA-N 0 0 200.241 1.910 10 0 BDAERN CCc1sc([C@@H](C)[NH3+])nc1C(=O)[O-] ZINC000725253796 538040103 /nfs/dbraw/zinc/04/01/03/538040103.db2.gz YJTQAINYSKIRBD-SCSAIBSYSA-N 0 0 200.263 1.423 10 0 BDAERN Cc1nc(C)n(Cc2nc(N)ccc2Cl)n1 ZINC000061639690 179923066 /nfs/dbraw/zinc/92/30/66/179923066.db2.gz RAMXHSCJXFEECN-UHFFFAOYSA-N 0 0 237.694 1.574 10 0 BDAERN Cc1nn(C)cc1-c1ccc(Cl)nn1 ZINC000083569974 190996842 /nfs/dbraw/zinc/99/68/42/190996842.db2.gz RPCXMWAVICKMQL-UHFFFAOYSA-N 0 0 208.652 1.839 10 0 BDAERN Cc1nc(CC[NH2+]C2CC2)sc1CC(=O)[O-] ZINC000049830221 179937494 /nfs/dbraw/zinc/93/74/94/179937494.db2.gz LTWXCLPBYAZVNX-UHFFFAOYSA-N 0 0 240.328 1.373 10 0 BDAERN CC1(C)NN=C2COc3ccccc3N21 ZINC000038342460 190992781 /nfs/dbraw/zinc/99/27/81/190992781.db2.gz WUQCDYJAKJDVJV-UHFFFAOYSA-N 0 0 203.245 1.538 10 0 BDAERN CCC1(CNC(=O)N[C@@H]2CCO[C@H]2C)CC1 ZINC000131403748 191011230 /nfs/dbraw/zinc/01/12/30/191011230.db2.gz QSJZVKYMYCIJEL-VHSXEESVSA-N 0 0 226.320 1.653 10 0 BDAERN NC(=O)c1ccc(N)c(OC2CCCC2)c1 ZINC000071009926 350081535 /nfs/dbraw/zinc/08/15/35/350081535.db2.gz PQQYVKMHBXWZCU-UHFFFAOYSA-N 0 0 220.272 1.689 10 0 BDAERN CCOC(=O)c1noc(CCC2(C)CC2)n1 ZINC000725254488 538047051 /nfs/dbraw/zinc/04/70/51/538047051.db2.gz FFSRSUZOABRJIB-UHFFFAOYSA-N 0 0 224.260 1.979 10 0 BDAERN C[C@@H]1CCN(c2ccc(C=O)o2)[C@H]1CO ZINC000299916353 350038321 /nfs/dbraw/zinc/03/83/21/350038321.db2.gz WGXNUFYDJXUTST-SCZZXKLOSA-N 0 0 209.245 1.299 10 0 BDAERN CCn1nc(C(=O)OC)c(CCCF)c1N ZINC000725254452 538047381 /nfs/dbraw/zinc/04/73/81/538047381.db2.gz SWZPSBXOAAZGAI-UHFFFAOYSA-N 0 0 229.255 1.174 10 0 BDAERN Cc1nn(C)cc1[C@H]1NCC[C@@H](C)S1 ZINC000128694009 350047417 /nfs/dbraw/zinc/04/74/17/350047417.db2.gz IWDOWRNDJXGDKP-XCBNKYQSSA-N 0 0 211.334 1.842 10 0 BDAERN Cc1nc(COC(=O)[C@H]2CCCO[C@H]2C)no1 ZINC000192108016 179978577 /nfs/dbraw/zinc/97/85/77/179978577.db2.gz ZGNHUWIXXAKKNT-CBAPKCEASA-N 0 0 240.259 1.236 10 0 BDAERN CCOc1cc(=O)n(C)cc1Br ZINC000218778373 350103483 /nfs/dbraw/zinc/10/34/83/350103483.db2.gz OCFPVZWXLARJEV-UHFFFAOYSA-N 0 0 232.077 1.547 10 0 BDAERN Cc1nc(N)sc1SC[C@H](C)C(N)=O ZINC000037227646 180001319 /nfs/dbraw/zinc/00/13/19/180001319.db2.gz FTGMPPFFRLGVAP-BYPYZUCNSA-N 0 0 231.346 1.247 10 0 BDAERN Cc1c(C)c(N=CN(C)C)nnc1Cl ZINC000382321383 350091541 /nfs/dbraw/zinc/09/15/41/350091541.db2.gz WKUYOZUIYBNZED-UHFFFAOYSA-N 0 0 212.684 1.968 10 0 BDAERN CNC(=O)CCNc1ccccc1Cl ZINC000051758220 350093155 /nfs/dbraw/zinc/09/31/55/350093155.db2.gz WAMVINGZAKQHAV-UHFFFAOYSA-N 0 0 212.680 1.888 10 0 BDAERN Cc1[nH]c(=O)nc2ccc3c(c12)OCO3 ZINC000029215794 180027549 /nfs/dbraw/zinc/02/75/49/180027549.db2.gz IWXIRLUBYYZQOU-UHFFFAOYSA-N 0 0 204.185 1.373 10 0 BDAERN C[C@@H](CC[S@](C)=O)NC(=O)OC(C)(C)C ZINC000128772726 350127792 /nfs/dbraw/zinc/12/77/92/350127792.db2.gz FSXMSKNDAZAUJV-VXJOIVPMSA-N 0 0 235.349 1.668 10 0 BDAERN C#CC#CC#CC#C/C=C/C=C/[C@@H](C)OC(C)=O ZINC000038953750 350114349 /nfs/dbraw/zinc/11/43/49/350114349.db2.gz GOISAKYELJRUAA-CVNYAEPRSA-N 0 0 236.270 1.694 10 0 BDAERN C#CC#CC#CC#C/C=C/C=C/[C@H](C)OC(C)=O ZINC000038953749 350114430 /nfs/dbraw/zinc/11/44/30/350114430.db2.gz GOISAKYELJRUAA-PGPRZEJTSA-N 0 0 236.270 1.694 10 0 BDAERN Cc1nc2c([O-])cc(C(=O)N(C)C)cn2c1C ZINC000090501382 180066825 /nfs/dbraw/zinc/06/68/25/180066825.db2.gz XSJNIFBQXHFNIN-UHFFFAOYSA-N 0 0 233.271 1.359 10 0 BDAERN Cc1nc2c(nc(C=O)nc2Br)[nH]1 ZINC000096988563 180062171 /nfs/dbraw/zinc/06/21/71/180062171.db2.gz AANUOCYTJBEAHV-UHFFFAOYSA-N 0 0 241.048 1.236 10 0 BDAERN CC(C)(C)OC(=O)n1nc(N)c2cc(N)ccc21 ZINC000089195687 191021147 /nfs/dbraw/zinc/02/11/47/191021147.db2.gz MSBJERVOPNHGAT-UHFFFAOYSA-N 0 0 248.286 1.984 10 0 BDAERN Cc1nc2c(C)nc(Br)cn2c1N ZINC000299890287 180063951 /nfs/dbraw/zinc/06/39/51/180063951.db2.gz XFDDPQKPXVBVRJ-UHFFFAOYSA-N 0 0 241.092 1.691 10 0 BDAERN CCCn1cccc1-c1noc(CN)n1 ZINC000409423596 350132296 /nfs/dbraw/zinc/13/22/96/350132296.db2.gz SWCUIIIYQJUVLF-UHFFFAOYSA-N 0 0 206.249 1.407 10 0 BDAERN COc1ccc(C)cc1[C@H](C)S(N)(=O)=O ZINC000050350301 538055697 /nfs/dbraw/zinc/05/56/97/538055697.db2.gz LABKDSUCGOMPBP-QMMMGPOBSA-N 0 0 229.301 1.353 10 0 BDAERN Cc1nc2ccc(F)cc2cc1C(N)=O ZINC000000543201 180092781 /nfs/dbraw/zinc/09/27/81/180092781.db2.gz PCPZODDPXFFONW-UHFFFAOYSA-N 0 0 204.204 1.781 10 0 BDAERN Cc1nc2ccc(F)cn2c1C(N)=S ZINC000082694502 180092821 /nfs/dbraw/zinc/09/28/21/180092821.db2.gz NRZGGMPYUUROTR-UHFFFAOYSA-N 0 0 209.249 1.416 10 0 BDAERN Cc1nc2ccc(N[C@@H]3CCO[C@H]3C)nn2n1 ZINC000286644469 180097092 /nfs/dbraw/zinc/09/70/92/180097092.db2.gz XLRKKYRQSAWFJO-IONNQARKSA-N 0 0 233.275 1.022 10 0 BDAERN CCOC(=O)[C@H]1C(=O)Nc2ccc(Cl)cc21 ZINC000725255657 538053539 /nfs/dbraw/zinc/05/35/39/538053539.db2.gz HJZSKJXMIDVERX-SECBINFHSA-N 0 0 239.658 1.939 10 0 BDAERN O=C([O-])[C@H]1Cc2ccc(C3CC3)cc2C[NH2+]1 ZINC000725255783 538053609 /nfs/dbraw/zinc/05/36/09/538053609.db2.gz MKNINEHFKNPVHD-GFCCVEGCSA-N 0 0 217.268 1.663 10 0 BDAERN CCCCc1noc(CC(=O)c2ccnn2C)n1 ZINC000725257195 538062175 /nfs/dbraw/zinc/06/21/75/538062175.db2.gz IOSVDHGADGJSDA-UHFFFAOYSA-N 0 0 248.286 1.571 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)CC(C)C ZINC000177712869 180111552 /nfs/dbraw/zinc/11/15/52/180111552.db2.gz BWGDRGBVFKEELI-SNVBAGLBSA-N 0 0 236.319 1.584 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1CC1(C)C ZINC000119697222 180111615 /nfs/dbraw/zinc/11/16/15/180111615.db2.gz OMFXVXITZOVJAL-VHSXEESVSA-N 0 0 248.330 1.584 10 0 BDAERN CCc1cc(C(=O)[O-])cc2[nH+]c(N)[nH]c21 ZINC000725256787 538058878 /nfs/dbraw/zinc/05/88/78/538058878.db2.gz UPZFHYCKCVARHH-UHFFFAOYSA-N 0 0 205.217 1.406 10 0 BDAERN Cc1ncc(C(=O)NC[C@@H]2CCC[C@@H]2O)s1 ZINC000229899801 180129984 /nfs/dbraw/zinc/12/99/84/180129984.db2.gz QZKBSQQSBCBVKJ-IUCAKERBSA-N 0 0 240.328 1.342 10 0 BDAERN CCOC(=O)c1[nH]c2c(c1C=O)CCCC2 ZINC000039040279 350174050 /nfs/dbraw/zinc/17/40/50/350174050.db2.gz SVGUMTWQFBBVMI-UHFFFAOYSA-N 0 0 221.256 1.883 10 0 BDAERN CO[C@@H](C)C(=O)C(C)=C(O)C1CCCC1 ZINC000725257421 538063758 /nfs/dbraw/zinc/06/37/58/538063758.db2.gz OWGMQJJHMZEGMZ-BDAKNGLRSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1ncc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c(C)n1 ZINC000182875185 180132547 /nfs/dbraw/zinc/13/25/47/180132547.db2.gz RQROGYOHYCLWCO-CABZTGNLSA-N 0 0 249.314 1.391 10 0 BDAERN Cn1nccc1[C@H](O)Cc1nc(C2(C)CC2)no1 ZINC000725257292 538065200 /nfs/dbraw/zinc/06/52/00/538065200.db2.gz NTLQAENAYXDTGF-SECBINFHSA-N 0 0 248.286 1.131 10 0 BDAERN O=C1CN[C@@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000042789021 350178402 /nfs/dbraw/zinc/17/84/02/350178402.db2.gz WQAYIWFXBQDFIP-SECBINFHSA-N 0 0 231.082 1.711 10 0 BDAERN CC[C@@H](C)c1noc(CC(=O)c2ccnn2C)n1 ZINC000725257668 538065640 /nfs/dbraw/zinc/06/56/40/538065640.db2.gz UERMAFSNJOJSSW-MRVPVSSYSA-N 0 0 248.286 1.742 10 0 BDAERN Cc1csc([C@@H]2NCCc3nc[nH]c32)n1 ZINC000400480205 538067499 /nfs/dbraw/zinc/06/74/99/538067499.db2.gz COQMYEGMHWVHHQ-SECBINFHSA-N 0 0 220.301 1.410 10 0 BDAERN Cc1cc(=O)n(COCc2ccccc2)cc1N ZINC000230079256 538069342 /nfs/dbraw/zinc/06/93/42/538069342.db2.gz DYSZOVLSVWFGEV-UHFFFAOYSA-N 0 0 244.294 1.913 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H]1C[C@@H]1C ZINC000052268525 180164161 /nfs/dbraw/zinc/16/41/61/180164161.db2.gz HFBVLESSYUEFNC-QUBYGPBYSA-N 0 0 205.261 1.110 10 0 BDAERN Cc1nccc2[nH]c3nc(=O)sc-3cc12 ZINC000013741973 180209135 /nfs/dbraw/zinc/20/91/35/180209135.db2.gz DIPDQNVYYRQRFS-UHFFFAOYSA-N 0 0 217.253 1.841 10 0 BDAERN Cc1ncccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000108252461 180212629 /nfs/dbraw/zinc/21/26/29/180212629.db2.gz VGCYKTQDYNTYHE-UWVGGRQHSA-N 0 0 234.299 1.639 10 0 BDAERN Clc1cnn(-c2ccnc(Cl)n2)c1 ZINC000051850445 350228165 /nfs/dbraw/zinc/22/81/65/350228165.db2.gz WXHHDKFIIUURFG-UHFFFAOYSA-N 0 0 215.043 1.969 10 0 BDAERN CCCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177583234 168624077 /nfs/dbraw/zinc/62/40/77/168624077.db2.gz PNZLBLAGKOZJKW-SECBINFHSA-N 0 0 222.292 1.419 10 0 BDAERN Cc1nccn1CC(=O)Nc1ccc(F)c(N)c1 ZINC000022221062 180233172 /nfs/dbraw/zinc/23/31/72/180233172.db2.gz NZRAVHLSHBWGKA-UHFFFAOYSA-N 0 0 248.261 1.552 10 0 BDAERN CC(C)(C)OC(=O)[C@H]1NCc2nn(C3CC3)cc21 ZINC000725259875 538080897 /nfs/dbraw/zinc/08/08/97/538080897.db2.gz JYAMSNFIHCXTFJ-NSHDSACASA-N 0 0 249.314 1.704 10 0 BDAERN Cc1nccn2c1nnc2C(F)(F)F ZINC000148632770 180272368 /nfs/dbraw/zinc/27/23/68/180272368.db2.gz ZXSVGFMQXSILHI-UHFFFAOYSA-N 0 0 202.139 1.452 10 0 BDAERN O=C(OCc1ccccc1)N1CCC[C@@H]1O ZINC000034409138 350264954 /nfs/dbraw/zinc/26/49/54/350264954.db2.gz HFLBBPNJTAHFEA-NSHDSACASA-N 0 0 221.256 1.737 10 0 BDAERN Cc1nsc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000083648028 350266673 /nfs/dbraw/zinc/26/66/73/350266673.db2.gz LRFVTTJDSXDUIY-HTRCEHHLSA-N 0 0 213.306 1.826 10 0 BDAERN COC[C@@H](O)CN(C)c1nc(C(C)C)ns1 ZINC000083671553 350285455 /nfs/dbraw/zinc/28/54/55/350285455.db2.gz RPKYLQOJSIJGGZ-QMMMGPOBSA-N 0 0 245.348 1.105 10 0 BDAERN C[C@H]1Oc2ccc(C[NH3+])cc2C[C@@H]1C(=O)[O-] ZINC000725260695 538083468 /nfs/dbraw/zinc/08/34/68/538083468.db2.gz UWXINRIPPHWMBR-XCBNKYQSSA-N 0 0 221.256 1.170 10 0 BDAERN CC[C@H]1Oc2cc(C[NH3+])ccc2C[C@@H]1C(=O)[O-] ZINC000725260598 538083908 /nfs/dbraw/zinc/08/39/08/538083908.db2.gz UDZVOYFUZQCNAN-WDEREUQCSA-N 0 0 235.283 1.560 10 0 BDAERN CCNC(=O)[C@H](C)n1cc(Br)cn1 ZINC000038074816 350305208 /nfs/dbraw/zinc/30/52/08/350305208.db2.gz TYZHMOHLHRGTDH-LURJTMIESA-N 0 0 246.108 1.343 10 0 BDAERN CC[C@](C)(Nc1ccccc1F)C(N)=O ZINC000037945489 350292772 /nfs/dbraw/zinc/29/27/72/350292772.db2.gz QMSQCCVUMSEMOX-NSHDSACASA-N 0 0 210.252 1.892 10 0 BDAERN COC(=O)c1cc(Cl)c(N)cc1N ZINC000223846362 350293696 /nfs/dbraw/zinc/29/36/96/350293696.db2.gz NMTQVYWACSLIDC-UHFFFAOYSA-N 0 0 200.625 1.291 10 0 BDAERN Cc1ncsc1[C@@H](C)NCc1nc[nH]n1 ZINC000037919891 180327715 /nfs/dbraw/zinc/32/77/15/180327715.db2.gz MYDIHMDYNSFVNC-ZCFIWIBFSA-N 0 0 223.305 1.420 10 0 BDAERN Cc1nn(-c2ccc(N)cn2)c(C)c1C ZINC000040728504 180328022 /nfs/dbraw/zinc/32/80/22/180328022.db2.gz KKMYAWONAINRGI-UHFFFAOYSA-N 0 0 202.261 1.775 10 0 BDAERN Cc1nn(C)c(C)c1NCc1nccn1C ZINC000051921137 180343505 /nfs/dbraw/zinc/34/35/05/180343505.db2.gz NWNZFYRFVZGSCI-UHFFFAOYSA-N 0 0 219.292 1.383 10 0 BDAERN Cc1nn(C)c(N[C@H]2CCCC[C@H]2O)c1N ZINC000051999771 180360484 /nfs/dbraw/zinc/36/04/84/180360484.db2.gz VFIBBBQAMUPRSB-DTWKUNHWSA-N 0 0 224.308 1.026 10 0 BDAERN Cc1nn(C)c(OCCc2cccs2)c1N ZINC000049584574 180360488 /nfs/dbraw/zinc/36/04/88/180360488.db2.gz CNSAIEWLOHMOOP-UHFFFAOYSA-N 0 0 237.328 1.994 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)Cn2cccn2)c1N ZINC000042539172 180357682 /nfs/dbraw/zinc/35/76/82/180357682.db2.gz FISMRHPQPMPGOZ-QMMMGPOBSA-N 0 0 234.307 1.008 10 0 BDAERN Cc1nn(C)c(OCC2CCOCC2)c1N ZINC000052146525 180360687 /nfs/dbraw/zinc/36/06/87/180360687.db2.gz VIVBBUBYDNZLRZ-UHFFFAOYSA-N 0 0 225.292 1.116 10 0 BDAERN Cc1nn(C)c(Oc2cccc(C(N)=O)c2)c1N ZINC000036749551 180361524 /nfs/dbraw/zinc/36/15/24/180361524.db2.gz FDGMDLHDZWLYCH-UHFFFAOYSA-N 0 0 246.270 1.202 10 0 BDAERN O=Cc1cccc(-c2n[nH]c3c2COCC3)c1 ZINC000725265478 538093090 /nfs/dbraw/zinc/09/30/90/538093090.db2.gz GTKPJDVUYQHETN-UHFFFAOYSA-N 0 0 228.251 1.962 10 0 BDAERN CCOP(=O)(CCC(N)=O)OCC ZINC000034109971 350463527 /nfs/dbraw/zinc/46/35/27/350463527.db2.gz STZBZWOIMFISKW-UHFFFAOYSA-N 0 0 209.182 1.128 10 0 BDAERN CC[N@H+]([C@H](C)C(=O)[O-])C1CCSCC1 ZINC000409434208 350473157 /nfs/dbraw/zinc/47/31/57/350473157.db2.gz ONIDEYPQXUCAON-MRVPVSSYSA-N 0 0 217.334 1.677 10 0 BDAERN CC(F)(F)[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000409425239 350476892 /nfs/dbraw/zinc/47/68/92/350476892.db2.gz FNNAYWYENBXUOH-ZETCQYMHSA-N 0 0 207.220 1.438 10 0 BDAERN Cn1c(=O)[nH]c(=S)cc1-c1ccco1 ZINC000409437121 350480480 /nfs/dbraw/zinc/48/04/80/350480480.db2.gz CFXAOEFFWARKTB-UHFFFAOYSA-N 0 0 208.242 1.329 10 0 BDAERN Cc1nn([C@@H]2CCCCC[C@@H]2O)c(N)c1C ZINC000054600691 180391939 /nfs/dbraw/zinc/39/19/39/180391939.db2.gz ZQXQWKYRIFTTOV-MNOVXSKESA-N 0 0 223.320 1.948 10 0 BDAERN Cc1nn([C@@H]2CCCC[C@H]2O)c(C)c1N ZINC000054600259 180392630 /nfs/dbraw/zinc/39/26/30/180392630.db2.gz RZJDZMDIJXAHKW-NXEZZACHSA-N 0 0 209.293 1.558 10 0 BDAERN CS[C@H](C)CNC(=O)N[C@H]1CCO[C@H]1C ZINC000133242819 191105937 /nfs/dbraw/zinc/10/59/37/191105937.db2.gz DEZIRGOWJJOEIP-VGMNWLOBSA-N 0 0 232.349 1.215 10 0 BDAERN Cc1nnc(-c2cc(N)n[nH]2)n1-c1ccccc1 ZINC000075880167 180394739 /nfs/dbraw/zinc/39/47/39/180394739.db2.gz UJEJKTPYDSFYOD-UHFFFAOYSA-N 0 0 240.270 1.548 10 0 BDAERN Cc1nnc(-n2ncc3c2CCC[C@H]3O)s1 ZINC000072415757 180395816 /nfs/dbraw/zinc/39/58/16/180395816.db2.gz SMSIREUYGLYVAJ-SECBINFHSA-N 0 0 236.300 1.402 10 0 BDAERN Cc1nn(C)cc1NC1=NCCCS1 ZINC000227501057 350498148 /nfs/dbraw/zinc/49/81/48/350498148.db2.gz FDYWLCJDXADHLA-UHFFFAOYSA-N 0 0 210.306 1.633 10 0 BDAERN C[C@@H]1SCCS[C@H]1c1nc(CO)c[nH]1 ZINC000228186465 350532109 /nfs/dbraw/zinc/53/21/09/350532109.db2.gz VFCFDJQKJYBYAY-POYBYMJQSA-N 0 0 230.358 1.812 10 0 BDAERN Cc1nnc(C(=O)N[C@H](C)[C@@H]2CCCO2)s1 ZINC000183330343 180398765 /nfs/dbraw/zinc/39/87/65/180398765.db2.gz IODBSQQTWDVOAS-SVRRBLITSA-N 0 0 241.316 1.144 10 0 BDAERN Nc1ccc(Cl)nc1N[C@@H]1CCOC1 ZINC000228447841 350542278 /nfs/dbraw/zinc/54/22/78/350542278.db2.gz MVLNALCUPWPJTP-ZCFIWIBFSA-N 0 0 213.668 1.518 10 0 BDAERN Cc1ccccc1C(=O)CSCCO ZINC000037352918 362966801 /nfs/dbraw/zinc/96/68/01/362966801.db2.gz DLBVLZYTGIVAHK-UHFFFAOYSA-N 0 0 210.298 1.903 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCC[C@H]2C[C@H]21 ZINC000725266598 538095843 /nfs/dbraw/zinc/09/58/43/538095843.db2.gz TZOFOKSDCWNAPJ-DJLDLDEBSA-N 0 0 235.287 1.885 10 0 BDAERN C[C@@H]1CC[C@@H](NS(=O)(=O)C(F)F)C1 ZINC000128832840 350567015 /nfs/dbraw/zinc/56/70/15/350567015.db2.gz AADQLSGQNZXKQP-PHDIDXHHSA-N 0 0 213.249 1.317 10 0 BDAERN CO[C@H]1CCc2ccccc2N1S(C)(=O)=O ZINC000616593341 350579781 /nfs/dbraw/zinc/57/97/81/350579781.db2.gz HJYFZCZGNXJSTB-NSHDSACASA-N 0 0 241.312 1.371 10 0 BDAERN CC[NH2+][C@@H](c1[n-]nnc1C(=O)OCC)C(C)C ZINC000725266611 538097090 /nfs/dbraw/zinc/09/70/90/538097090.db2.gz UXEXUKQPKZJQFU-MRVPVSSYSA-N 0 0 240.307 1.288 10 0 BDAERN CC(C)[N@@H+]1CCCOC[C@H]1c1cccnn1 ZINC000616597129 350639870 /nfs/dbraw/zinc/63/98/70/350639870.db2.gz NGUGAWTYLVYSOG-LBPRGKRZSA-N 0 0 221.304 1.648 10 0 BDAERN CCN1CCOCC[C@@H]1c1cncnc1 ZINC000616597584 350652729 /nfs/dbraw/zinc/65/27/29/350652729.db2.gz CGRSKZQQIVLVDO-LLVKDONJSA-N 0 0 207.277 1.260 10 0 BDAERN O=C1Nc2c(c(F)ccc2Br)[C@@H]1O ZINC000232221077 350655452 /nfs/dbraw/zinc/65/54/52/350655452.db2.gz GVFQYNFKJRICDR-ZETCQYMHSA-N 0 0 246.035 1.574 10 0 BDAERN O[C@@H]1Cc2ccccc2N[C@@H]1[C@@H]1CCCOC1 ZINC000725267423 538098269 /nfs/dbraw/zinc/09/82/69/538098269.db2.gz GEQJOWPQQIDVDU-MRVWCRGKSA-N 0 0 233.311 1.811 10 0 BDAERN COc1ccc2c(c1)CCC[C@H]2c1nn[nH]n1 ZINC000095317999 350658008 /nfs/dbraw/zinc/65/80/08/350658008.db2.gz UPMPOTXDMIQAQG-LLVKDONJSA-N 0 0 230.271 1.677 10 0 BDAERN Cc1cccc(C2(c3nn[nH]n3)CC2)c1 ZINC000095343050 350658298 /nfs/dbraw/zinc/65/82/98/350658298.db2.gz ZRBYMTKIHYIHNF-UHFFFAOYSA-N 0 0 200.245 1.588 10 0 BDAERN Cn1cc(CC(=O)[C@H]2CCCCO2)cn1 ZINC000167911581 350678141 /nfs/dbraw/zinc/67/81/41/350678141.db2.gz FBHUMPKIXSEPRQ-LLVKDONJSA-N 0 0 208.261 1.101 10 0 BDAERN Brc1ncnc(C2CCC2)n1 ZINC000237982438 350758563 /nfs/dbraw/zinc/75/85/63/350758563.db2.gz XZRQHZQLYRFELU-UHFFFAOYSA-N 0 0 214.066 1.902 10 0 BDAERN C[C@H]1[C@]2(CCS1(=O)=O)N[C@H](C)CCS2 ZINC000306674041 350821125 /nfs/dbraw/zinc/82/11/25/350821125.db2.gz PFBFIPKYWXNJBZ-HRDYMLBCSA-N 0 0 235.374 1.005 10 0 BDAERN CC(=O)N1CCCC[C@H](c2cccnn2)C1 ZINC000616601291 350782365 /nfs/dbraw/zinc/78/23/65/350782365.db2.gz GZNCYMSHCIFBLR-NSHDSACASA-N 0 0 219.288 1.593 10 0 BDAERN COC(=O)N1CCCC[C@H](c2cncnc2)C1 ZINC000616602933 350789263 /nfs/dbraw/zinc/78/92/63/350789263.db2.gz QIHCROKTXCWAPE-JTQLQIEISA-N 0 0 235.287 1.813 10 0 BDAERN CC(=O)N1CCOC[C@@H]1c1cccc(CCO)c1 ZINC000616603680 350790226 /nfs/dbraw/zinc/79/02/26/350790226.db2.gz ZLIMUZGTFUSCMK-CQSZACIVSA-N 0 0 249.310 1.141 10 0 BDAERN NC(=O)N1CCCC[C@H](c2cccnc2)C1 ZINC000616603859 350795882 /nfs/dbraw/zinc/79/58/82/350795882.db2.gz XJSGNCNRMGKSCZ-NSHDSACASA-N 0 0 219.288 1.730 10 0 BDAERN O[C@H](C1=CCCO1)[C@@H]1CCCSC1 ZINC000306675039 350823768 /nfs/dbraw/zinc/82/37/68/350823768.db2.gz RVHSITIYXZYSMV-SCZZXKLOSA-N 0 0 200.303 1.795 10 0 BDAERN NC(=O)N1CCC[C@H]1c1ccccc1CO ZINC000616610571 350806123 /nfs/dbraw/zinc/80/61/23/350806123.db2.gz URCHXALWMAARFX-NSHDSACASA-N 0 0 220.272 1.395 10 0 BDAERN CC(=O)N1CC[C@@H](c2cccc3nnccc32)C1 ZINC000616611377 350808462 /nfs/dbraw/zinc/80/84/62/350808462.db2.gz DKFSCFBSJJQBQI-LLVKDONJSA-N 0 0 241.294 1.966 10 0 BDAERN COc1cccc([C@@H]2CCN(C(N)=O)C2)c1 ZINC000616611541 350809178 /nfs/dbraw/zinc/80/91/78/350809178.db2.gz GTXMLAOJZXQFGO-SNVBAGLBSA-N 0 0 220.272 1.563 10 0 BDAERN Nc1ccc2c(c1)C[C@H](O)[C@H]([C@@H]1CCCOC1)N2 ZINC000725268015 538099393 /nfs/dbraw/zinc/09/93/93/538099393.db2.gz FMTNNYCXNSWMLU-IIMNLJJBSA-N 0 0 248.326 1.393 10 0 BDAERN Cc1cc(N2CC(C)(O)C2)ccc1C=O ZINC000306680470 350835619 /nfs/dbraw/zinc/83/56/19/350835619.db2.gz KYNZNAQPIJBVGM-UHFFFAOYSA-N 0 0 205.257 1.379 10 0 BDAERN O=C1NCCN1C[C@H]1CCCSC1 ZINC000306683704 350840747 /nfs/dbraw/zinc/84/07/47/350840747.db2.gz XBCHYHKMVLXGIW-MRVPVSSYSA-N 0 0 200.307 1.155 10 0 BDAERN COc1ccc(C[C@H]2CCCC2=O)nn1 ZINC000306685328 350841746 /nfs/dbraw/zinc/84/17/46/350841746.db2.gz CITPJIJZIJMIGZ-MRVPVSSYSA-N 0 0 206.245 1.397 10 0 BDAERN Cc1cccnc1[C@@H](O)c1cscn1 ZINC000306683628 350842083 /nfs/dbraw/zinc/84/20/83/350842083.db2.gz WQMZEQMKDQHYJF-JTQLQIEISA-N 0 0 206.270 1.928 10 0 BDAERN Cc1nn(C)cc1[C@@H](O)c1cncs1 ZINC000306697493 350846629 /nfs/dbraw/zinc/84/66/29/350846629.db2.gz ZMWWECFCHJYZPE-SECBINFHSA-N 0 0 209.274 1.267 10 0 BDAERN Nc1ccc2c(c1)C[C@H](O)[C@H]([C@H]1CCCOC1)N2 ZINC000725268014 538099667 /nfs/dbraw/zinc/09/96/67/538099667.db2.gz FMTNNYCXNSWMLU-HERUPUMHSA-N 0 0 248.326 1.393 10 0 BDAERN O=C([O-])c1ccccc1[C@@H]1CCCC[N@H+]1CCO ZINC000616615865 350849507 /nfs/dbraw/zinc/84/95/07/350849507.db2.gz CVIQHHFFUSACBX-ZDUSSCGKSA-N 0 0 249.310 1.904 10 0 BDAERN O[C@@H](CC1OCCO1)c1cc(F)cc(F)c1F ZINC000306701090 350850503 /nfs/dbraw/zinc/85/05/03/350850503.db2.gz GIOSTTDGZOPCJG-VIFPVBQESA-N 0 0 248.200 1.900 10 0 BDAERN Cc1nn(C)cc1C(=O)[C@]1(C)CCCO1 ZINC000306705110 350854005 /nfs/dbraw/zinc/85/40/05/350854005.db2.gz KESUGXLZOZQPFY-NSHDSACASA-N 0 0 208.261 1.480 10 0 BDAERN CC(=O)N1CCCC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616616436 350854993 /nfs/dbraw/zinc/85/49/93/350854993.db2.gz UFGLUWHAORWQKH-ZDUSSCGKSA-N 0 0 246.310 1.859 10 0 BDAERN CS(=O)(=O)N1CCCC[C@H]1c1ccncc1 ZINC000616616308 350855370 /nfs/dbraw/zinc/85/53/70/350855370.db2.gz RHVUDRKTQQUZOA-NSHDSACASA-N 0 0 240.328 1.568 10 0 BDAERN Cn1cnc(C(=O)CN2CCCCC2)c1 ZINC000306708918 350855982 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/nfs/dbraw/zinc/68/02/19/181680219.db2.gz VQSHBZFVYVAFEC-UHFFFAOYSA-N 0 0 220.194 1.692 10 0 BDAERN Nc1c2c(ccc1Br)OCC2 ZINC000082320415 181666010 /nfs/dbraw/zinc/66/60/10/181666010.db2.gz UXUJJFICSYIHDS-UHFFFAOYSA-N 0 0 214.062 1.966 10 0 BDAERN Nc1c(Br)cc(F)cc1CO ZINC000116550476 181666561 /nfs/dbraw/zinc/66/65/61/181666561.db2.gz HDKIYKOIAJDNGV-UHFFFAOYSA-N 0 0 220.041 1.663 10 0 BDAERN Nc1ccc(C(=O)Nc2ccon2)c(N)c1 ZINC000061685041 181702776 /nfs/dbraw/zinc/70/27/76/181702776.db2.gz KQBGQDUNUCQPMU-UHFFFAOYSA-N 0 0 218.216 1.091 10 0 BDAERN Nc1ccc(N2C(=O)CCCCC2=O)nc1 ZINC000061628764 181713283 /nfs/dbraw/zinc/71/32/83/181713283.db2.gz UCHUWYILGBWUBE-UHFFFAOYSA-N 0 0 219.244 1.097 10 0 BDAERN Nc1cccc(OCCn2ccccc2=O)c1 ZINC000037114525 181746757 /nfs/dbraw/zinc/74/67/57/181746757.db2.gz ALLNKIBMURZJCL-UHFFFAOYSA-N 0 0 230.267 1.510 10 0 BDAERN Nc1ccc(OC[C@H]2CCOC2)cc1F ZINC000043472586 181722761 /nfs/dbraw/zinc/72/27/61/181722761.db2.gz UFTCJQAQKREERB-QMMMGPOBSA-N 0 0 211.236 1.823 10 0 BDAERN Nc1cnccc1Sc1ccncn1 ZINC000050472055 181770412 /nfs/dbraw/zinc/77/04/12/181770412.db2.gz BWKTWXZVJPQXAD-UHFFFAOYSA-N 0 0 204.258 1.605 10 0 BDAERN Nc1ccccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000100543055 181755029 /nfs/dbraw/zinc/75/50/29/181755029.db2.gz QMEMUDJWRAPFRD-NXEZZACHSA-N 0 0 244.294 1.948 10 0 BDAERN Nc1ccccc1[S@@](=O)Cc1ccccn1 ZINC000042194218 181758863 /nfs/dbraw/zinc/75/88/63/181758863.db2.gz IPNGABOQDNMIOH-MRXNPFEDSA-N 0 0 232.308 1.972 10 0 BDAERN Nc1cccnc1[S@](=O)C1CCCC1 ZINC000042197897 181759510 /nfs/dbraw/zinc/75/95/10/181759510.db2.gz MCVUOECAAZYSBY-AWEZNQCLSA-N 0 0 210.302 1.714 10 0 BDAERN O=c1cc(-c2cccc(Br)c2)[nH][nH]1 ZINC000157403004 371548779 /nfs/dbraw/zinc/54/87/79/371548779.db2.gz ZAFBXRCJQVGVPE-UHFFFAOYSA-N 0 0 239.072 1.673 10 0 BDAERN CC(C)[C@@H](C)NS(=O)(=O)N1CCCC[C@@H]1C ZINC000027941883 371554312 /nfs/dbraw/zinc/55/43/12/371554312.db2.gz KZIMSNNZHSJGKH-WDEREUQCSA-N 0 0 248.392 1.740 10 0 BDAERN Nc1ccnc(I)c1 ZINC000022005278 181763316 /nfs/dbraw/zinc/76/33/16/181763316.db2.gz VSNDGPMYXVITIG-UHFFFAOYSA-N 0 0 220.013 1.268 10 0 BDAERN CNc1ncnc(OCC(F)F)c1C ZINC000131125597 371560286 /nfs/dbraw/zinc/56/02/86/371560286.db2.gz GAUUFGDZZQRREE-UHFFFAOYSA-N 0 0 203.192 1.471 10 0 BDAERN Nc1ccnc(Sc2nncs2)n1 ZINC000161756369 371560465 /nfs/dbraw/zinc/56/04/65/371560465.db2.gz HDVCNLYIWSERAY-UHFFFAOYSA-N 0 0 211.275 1.062 10 0 BDAERN C[C@@H]1C[C@@H](c2nc(C(C)(C)C)no2)CC(=O)N1 ZINC000350391543 371570762 /nfs/dbraw/zinc/57/07/62/371570762.db2.gz JRZXBOTVCLDDSQ-HTQZYQBOSA-N 0 0 237.303 1.749 10 0 BDAERN C[C@H]1C[C@@H](c2nc(C(C)(C)C)no2)CC(=O)N1 ZINC000350391544 371571017 /nfs/dbraw/zinc/57/10/17/371571017.db2.gz JRZXBOTVCLDDSQ-JGVFFNPUSA-N 0 0 237.303 1.749 10 0 BDAERN CCOC(=O)[C@@]1(COC)CCCCO1 ZINC000215623797 371600169 /nfs/dbraw/zinc/60/01/69/371600169.db2.gz DKVFJTHLHQXJPC-JTQLQIEISA-N 0 0 202.250 1.135 10 0 BDAERN Cc1cc(C(=O)[C@@H]2COCCN2)cs1 ZINC000226433098 371667756 /nfs/dbraw/zinc/66/77/56/371667756.db2.gz 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Nc1cnc(N[C@@H]2CCCC[C@@H]2O)s1 ZINC000226740484 371733926 /nfs/dbraw/zinc/73/39/26/371733926.db2.gz UGKICWFKQWMTPZ-RQJHMYQMSA-N 0 0 213.306 1.441 10 0 BDAERN CCOC(=O)[C@@H]1CCc2sc(=O)[nH]c21 ZINC000131817771 371685507 /nfs/dbraw/zinc/68/55/07/371685507.db2.gz BNNOFLQAFSSWMN-RXMQYKEDSA-N 0 0 213.258 1.442 10 0 BDAERN CCOC(=O)[C@H]1CCc2sc(=O)[nH]c21 ZINC000131817967 371685596 /nfs/dbraw/zinc/68/55/96/371685596.db2.gz BNNOFLQAFSSWMN-YFKPBYRVSA-N 0 0 213.258 1.442 10 0 BDAERN COC1([C@H](O)C2CCOCC2)CCC1 ZINC000132326991 371791223 /nfs/dbraw/zinc/79/12/23/371791223.db2.gz WSHGZMXLTWIILQ-SNVBAGLBSA-N 0 0 200.278 1.343 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)Cc1cn(C)nn1 ZINC000226803398 371748290 /nfs/dbraw/zinc/74/82/90/371748290.db2.gz HORIKJQOOINTME-WCBMZHEXSA-N 0 0 207.277 1.363 10 0 BDAERN CNC(=O)c1sc2cccnc2c1N ZINC000132124030 371755348 /nfs/dbraw/zinc/75/53/48/371755348.db2.gz YSLXULPCFRFQTK-UHFFFAOYSA-N 0 0 207.258 1.238 10 0 BDAERN Cc1ccc2c(c1Br)NC(=O)[C@@H]2O ZINC000132117358 371755728 /nfs/dbraw/zinc/75/57/28/371755728.db2.gz LDTBSBZUCVTEDO-MRVPVSSYSA-N 0 0 242.072 1.743 10 0 BDAERN CC(C)(C)OC(=O)N1CCN[C@@H]2[C@H]1C2(F)F ZINC000057219038 371755756 /nfs/dbraw/zinc/75/57/56/371755756.db2.gz OAFFMNISYRLCSH-RQJHMYQMSA-N 0 0 234.246 1.213 10 0 BDAERN C[C@H](CC(=O)[O-])[N@@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000227155250 371792354 /nfs/dbraw/zinc/79/23/54/371792354.db2.gz RKETUMWFFOTXFJ-OPRDCNLKSA-N 0 0 213.277 1.103 10 0 BDAERN Nc1ncccc1C(=O)NCc1cccc(F)c1 ZINC000050209021 181801016 /nfs/dbraw/zinc/80/10/16/181801016.db2.gz HGIKIQDNMVILDN-UHFFFAOYSA-N 0 0 245.257 1.733 10 0 BDAERN Nc1nnc(Cc2cccc(O)c2)s1 ZINC000042417834 181813643 /nfs/dbraw/zinc/81/36/43/181813643.db2.gz AOYIXFBLAGYODY-UHFFFAOYSA-N 0 0 207.258 1.417 10 0 BDAERN Nc1noc([C@H]2COc3ccccc3O2)n1 ZINC000027900593 181815640 /nfs/dbraw/zinc/81/56/40/181815640.db2.gz DVDWFTWOMXCZEL-MRVPVSSYSA-N 0 0 219.200 1.164 10 0 BDAERN Nc1noc(-c2cc3ccccc3[nH]2)n1 ZINC000064510398 181815745 /nfs/dbraw/zinc/81/57/45/181815745.db2.gz IIVDZTAULRPZKY-UHFFFAOYSA-N 0 0 200.201 1.800 10 0 BDAERN Nc1cccnc1NCCCn1cccn1 ZINC000132521747 371849303 /nfs/dbraw/zinc/84/93/03/371849303.db2.gz XXJYWZYBFWZWTR-UHFFFAOYSA-N 0 0 217.276 1.363 10 0 BDAERN Brc1nsc([C@@H]2CCOC2)n1 ZINC000230109220 371850545 /nfs/dbraw/zinc/85/05/45/371850545.db2.gz WWYSYWZBFPPAHH-SCSAIBSYSA-N 0 0 235.106 1.805 10 0 BDAERN CCC[C@@H]1NC[C@H](C)S(=O)(=O)[C@@H]1CC ZINC000227537937 371885874 /nfs/dbraw/zinc/88/58/74/371885874.db2.gz MWNBQXXAUZOQOW-LPEHRKFASA-N 0 0 219.350 1.340 10 0 BDAERN Cc1nc(NC(=O)C(C)(C)Br)n[nH]1 ZINC000162837263 371864790 /nfs/dbraw/zinc/86/47/90/371864790.db2.gz JGZFTKJEOGKRER-UHFFFAOYSA-N 0 0 247.096 1.225 10 0 BDAERN CC[C@@](O)(CO)c1ccc(Cl)cc1 ZINC000132879205 371941816 /nfs/dbraw/zinc/94/18/16/371941816.db2.gz AEPZHIALLCCNQF-SNVBAGLBSA-N 0 0 200.665 1.930 10 0 BDAERN CO[C@H]1CCCN(c2ccnc(F)c2)C1 ZINC000230307873 371889255 /nfs/dbraw/zinc/88/92/55/371889255.db2.gz CRNNAHNWLZMODW-JTQLQIEISA-N 0 0 210.252 1.836 10 0 BDAERN Cc1nc(N)c(C)c(S[C@@H](C)CO)n1 ZINC000162941203 371890505 /nfs/dbraw/zinc/89/05/05/371890505.db2.gz ZKQFMNKMUBAHRE-YFKPBYRVSA-N 0 0 213.306 1.149 10 0 BDAERN C[C@H]([N@@H+]1CC[C@](C)(C(=O)[O-])C1)C1(C)CC1 ZINC000227577243 371896901 /nfs/dbraw/zinc/89/69/01/371896901.db2.gz KRYBVFYXSJHVET-CABZTGNLSA-N 0 0 211.305 1.972 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)Nc1cncc(Cl)n1 ZINC000132766870 371918535 /nfs/dbraw/zinc/91/85/35/371918535.db2.gz VXNMBJDZJJYSOY-RITPCOANSA-N 0 0 211.652 1.725 10 0 BDAERN C[C@@H](O)CNc1cccc(Cl)c1N ZINC000163049416 371919570 /nfs/dbraw/zinc/91/95/70/371919570.db2.gz SSPIYIFZQKMZBS-ZCFIWIBFSA-N 0 0 200.669 1.715 10 0 BDAERN CCN1C(=S)N=NC1c1cc(C)no1 ZINC000228199908 372003034 /nfs/dbraw/zinc/00/30/34/372003034.db2.gz BGNABCZWSTZFPH-UHFFFAOYSA-N 0 0 210.262 1.550 10 0 BDAERN CCN1C(=S)N=NC1[C@@H]1CCO[C@H]1C ZINC000228199181 372003103 /nfs/dbraw/zinc/00/31/03/372003103.db2.gz HXCFRNRINUBFAH-NKWVEPMBSA-N 0 0 213.306 1.479 10 0 BDAERN C[C@@H]1CCO[C@H]1C(=O)Cc1cccnc1 ZINC000228639811 372059852 /nfs/dbraw/zinc/05/98/52/372059852.db2.gz DZMNIAUISCPGRM-BXKDBHETSA-N 0 0 205.257 1.618 10 0 BDAERN O=C1CC(=C(F)F)NN1[C@H]1CCOC1 ZINC000306499201 372026438 /nfs/dbraw/zinc/02/64/38/372026438.db2.gz IHBNQOVNFPQDRV-YFKPBYRVSA-N 0 0 204.176 1.488 10 0 BDAERN C[C@@H]1CNc2nc(Cl)ccc2NC1=O ZINC000228442238 372029014 /nfs/dbraw/zinc/02/90/14/372029014.db2.gz MGOVMRBMBYTYCL-RXMQYKEDSA-N 0 0 211.652 1.735 10 0 BDAERN C[C@H](CO)CNc1nc(Cl)ccc1N ZINC000228446722 372029371 /nfs/dbraw/zinc/02/93/71/372029371.db2.gz PWONVDDPBZAPMR-LURJTMIESA-N 0 0 215.684 1.358 10 0 BDAERN C[C@@](O)(c1cnc(N)s1)[C@@H]1CC1(C)C ZINC000306579721 372038764 /nfs/dbraw/zinc/03/87/64/372038764.db2.gz NQIGEBYMZYJOLG-LDWIPMOCSA-N 0 0 212.318 1.979 10 0 BDAERN Cc1occc1C(=O)Cc1cnn(C)c1 ZINC000163723469 372040518 /nfs/dbraw/zinc/04/05/18/372040518.db2.gz MPTMGBJPPRHAGQ-UHFFFAOYSA-N 0 0 204.229 1.747 10 0 BDAERN NC(=O)Oc1ccc(Br)cc1N ZINC000306607494 372045664 /nfs/dbraw/zinc/04/56/64/372045664.db2.gz UKMVLWDIJPOMCW-UHFFFAOYSA-N 0 0 231.049 1.489 10 0 BDAERN C[C@H]1C[C@@H]([N@H+](C)C2(C(=O)[O-])CCC2)CS1 ZINC000306638433 372049118 /nfs/dbraw/zinc/04/91/18/372049118.db2.gz BXKLMELSHVXVBR-DTWKUNHWSA-N 0 0 229.345 1.820 10 0 BDAERN COC(C)(C)[C@](C)(O)c1cscn1 ZINC000306683738 372054709 /nfs/dbraw/zinc/05/47/09/372054709.db2.gz XFWHTORQEWMIJC-SECBINFHSA-N 0 0 201.291 1.776 10 0 BDAERN COc1nc([C@@H](O)c2cnsn2)cs1 ZINC000306712849 372058602 /nfs/dbraw/zinc/05/86/02/372058602.db2.gz UUURSMDBLVLPFM-LURJTMIESA-N 0 0 229.286 1.085 10 0 BDAERN O=C(c1cc(Br)ccc1O)N1CC1 ZINC000306710814 372058849 /nfs/dbraw/zinc/05/88/49/372058849.db2.gz NAYBSJZNTLARDM-UHFFFAOYSA-N 0 0 242.072 1.611 10 0 BDAERN CC(C)N1C(=S)N=NC1c1cnns1 ZINC000228205408 372004364 /nfs/dbraw/zinc/00/43/64/372004364.db2.gz CIMYNGFFIJEILI-UHFFFAOYSA-N 0 0 227.318 1.666 10 0 BDAERN C[C@H](CO)S[C@]1(C)CCC[C@@]1(C)O ZINC000306251522 372004838 /nfs/dbraw/zinc/00/48/38/372004838.db2.gz ZYOYLGUBZKIEPS-OPRDCNLKSA-N 0 0 204.335 1.794 10 0 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C[C@@H]1C[C@@H]1[C@@H](NN)c1c(Cl)cnn1C ZINC000229271283 372135436 /nfs/dbraw/zinc/13/54/36/372135436.db2.gz ZTYSQFGOWHZXEW-GKROBHDKSA-N 0 0 214.700 1.234 10 0 BDAERN Cc1c(Cl)ncnc1NCc1c[nH]cn1 ZINC000229312533 372141058 /nfs/dbraw/zinc/14/10/58/372141058.db2.gz RVOZDMYTDBOYBM-UHFFFAOYSA-N 0 0 223.667 1.774 10 0 BDAERN O=C1NCCCC[C@H]1Cc1nccs1 ZINC000133990612 372145685 /nfs/dbraw/zinc/14/56/85/372145685.db2.gz RPVJYQVSGSYRDR-QMMMGPOBSA-N 0 0 210.302 1.602 10 0 BDAERN Cc1cc(=O)n(-c2ccccc2)c(C)n1 ZINC000032234716 372166457 /nfs/dbraw/zinc/16/64/57/372166457.db2.gz GOJQLATUSQROKM-UHFFFAOYSA-N 0 0 200.241 1.849 10 0 BDAERN CC1(C)N=C([C@@H]2CCCCS2)NC1=O ZINC000232834775 372167339 /nfs/dbraw/zinc/16/73/39/372167339.db2.gz DWGLEBMSXSKZLL-ZETCQYMHSA-N 0 0 212.318 1.579 10 0 BDAERN S=c1nccc(I)[nH]1 ZINC000004208873 372169617 /nfs/dbraw/zinc/16/96/17/372169617.db2.gz OABQECSALZNVSD-UHFFFAOYSA-N 0 0 238.053 1.370 10 0 BDAERN NN[C@H](c1cscn1)c1cccnc1 ZINC000229649948 372178046 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/nfs/dbraw/zinc/61/78/02/411617802.db2.gz ROBBQIWSCMSCDG-APPZFPTMSA-N 0 0 227.333 1.192 10 0 BDAERN CCOc1c(OC)cccc1C(=O)OC ZINC000039099684 170515732 /nfs/dbraw/zinc/51/57/32/170515732.db2.gz YXNKMWMVAJHPDH-UHFFFAOYSA-N 0 0 210.229 1.881 10 0 BDAERN CCCc1nccnc1N(C)CC[C@@H](C)O ZINC000663665932 411717397 /nfs/dbraw/zinc/71/73/97/411717397.db2.gz BECILDBSPCFAEQ-SNVBAGLBSA-N 0 0 223.320 1.636 10 0 BDAERN CCOc1ccc(C2OCCO2)cc1N ZINC000049814501 170540986 /nfs/dbraw/zinc/54/09/86/170540986.db2.gz BIKBJAQZANAGDA-UHFFFAOYSA-N 0 0 209.245 1.713 10 0 BDAERN CCOc1ccc(N[C@H]2COC[C@H]2O)cc1 ZINC000037874683 170553556 /nfs/dbraw/zinc/55/35/56/170553556.db2.gz VNCMDZPGSREOAZ-NWDGAFQWSA-N 0 0 223.272 1.257 10 0 BDAERN CCOc1ccc2c(=O)ccn(C)c2c1 ZINC000072237330 170567166 /nfs/dbraw/zinc/56/71/66/170567166.db2.gz NFXGSVTZWFFOAD-UHFFFAOYSA-N 0 0 203.241 1.937 10 0 BDAERN CCOc1ccccc1CCC(=O)CO ZINC000071511017 170590924 /nfs/dbraw/zinc/59/09/24/170590924.db2.gz KSRVRIGQTFOPFS-UHFFFAOYSA-N 0 0 208.257 1.579 10 0 BDAERN CCOc1ccccc1NC[C@@H](C)C(N)=O ZINC000037227147 170595296 /nfs/dbraw/zinc/59/52/96/170595296.db2.gz QQBGDDMWVCZGCZ-SECBINFHSA-N 0 0 222.288 1.619 10 0 BDAERN CCOc1ccccc1[C@@H](C(C)=O)C(=O)OC ZINC000071546960 170597802 /nfs/dbraw/zinc/59/78/02/170597802.db2.gz GABWWXHSXGKOKD-GFCCVEGCSA-N 0 0 236.267 1.931 10 0 BDAERN CCOc1nc(OC[C@@H]2CCOC2)ccc1N ZINC000049688406 170602862 /nfs/dbraw/zinc/60/28/62/170602862.db2.gz LOGDKPPVVPYSGJ-SECBINFHSA-N 0 0 238.287 1.478 10 0 BDAERN CCCc1nccnc1NCC(F)(F)CO ZINC000663809830 411752170 /nfs/dbraw/zinc/75/21/70/411752170.db2.gz XKYNACFXHVEJSO-UHFFFAOYSA-N 0 0 231.246 1.469 10 0 BDAERN CCCc1nccnc1NC[C@H](C)CCO ZINC000663674625 411720605 /nfs/dbraw/zinc/72/06/05/411720605.db2.gz SKCVGXHZAOCOMQ-SNVBAGLBSA-N 0 0 223.320 1.860 10 0 BDAERN CC(C)(C)c1cc(N[C@@H]2CCNC2=O)ncn1 ZINC000664133225 411864409 /nfs/dbraw/zinc/86/44/09/411864409.db2.gz FEHQKQKTCJKDMF-MRVPVSSYSA-N 0 0 234.303 1.075 10 0 BDAERN CC[C@@H](C)CN(C)C(=O)c1cc(N)c[nH]1 ZINC000036862850 170696499 /nfs/dbraw/zinc/69/64/99/170696499.db2.gz ZHAHWVBWABOCAC-MRVPVSSYSA-N 0 0 209.293 1.715 10 0 BDAERN Clc1nccnc1NCC1CSC1 ZINC000575489563 411827977 /nfs/dbraw/zinc/82/79/77/411827977.db2.gz GVMRNIDMPXBHNP-UHFFFAOYSA-N 0 0 215.709 1.905 10 0 BDAERN CC[C@@H](C)N(C)C(=O)c1cc(N)cn1C ZINC000036862820 170721501 /nfs/dbraw/zinc/72/15/01/170721501.db2.gz MIGUTKJQPQGWKH-MRVPVSSYSA-N 0 0 209.293 1.478 10 0 BDAERN CC(=O)c1ccc(-c2cnc(N)o2)cc1 ZINC000575441888 411856915 /nfs/dbraw/zinc/85/69/15/411856915.db2.gz GFANWJSTHYJHFG-UHFFFAOYSA-N 0 0 202.213 2.126 10 0 BDAERN CC1CN(c2nc(N)ncc2Br)C1 ZINC000575521897 411887481 /nfs/dbraw/zinc/88/74/81/411887481.db2.gz RIUKOPXKOINBKJ-UHFFFAOYSA-N 0 0 243.108 1.277 10 0 BDAERN CN1CC[C@@H](c2c[nH]nc2N)c2ccccc21 ZINC000616672650 411896467 /nfs/dbraw/zinc/89/64/67/411896467.db2.gz OPPHLEHXXRYGAG-SECBINFHSA-N 0 0 228.299 1.964 10 0 BDAERN CC[C@@H](C)[C@@H]1NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000333521677 170784717 /nfs/dbraw/zinc/78/47/17/170784717.db2.gz 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CC[C@@H](OCCCc1ccccc1)C(N)=O ZINC000061679966 170945804 /nfs/dbraw/zinc/94/58/04/170945804.db2.gz JDIUMKRWUNJMMQ-GFCCVEGCSA-N 0 0 221.300 1.900 10 0 BDAERN CC[C@@H]1CC[C@@H](CO)N2C(=O)CCC[C@@H]12 ZINC000038302104 171040972 /nfs/dbraw/zinc/04/09/72/171040972.db2.gz JZXYZSCSESZFNJ-VWYCJHECSA-N 0 0 211.305 1.548 10 0 BDAERN CC[C@@H]1C[C@@H]1Nc1ncnc2nc[nH]c21 ZINC000227015176 171124511 /nfs/dbraw/zinc/12/45/11/171124511.db2.gz UBNVUQCRMGQBRN-RQJHMYQMSA-N 0 0 203.249 1.563 10 0 BDAERN CC[C@@H]1C[C@H]1Nc1cn[nH]c(=O)c1Cl ZINC000227013000 171141595 /nfs/dbraw/zinc/14/15/95/171141595.db2.gz QWRVSMCCVDUEIR-PHDIDXHHSA-N 0 0 213.668 1.634 10 0 BDAERN CC[C@@H]1NCCN(Cc2ccccc2F)C1=O ZINC000104126928 171146092 /nfs/dbraw/zinc/14/60/92/171146092.db2.gz OLTHDCXWRZQAFI-LBPRGKRZSA-N 0 0 236.290 1.536 10 0 BDAERN CC[C@@H]1O[C@@H](C(F)(F)F)CNC1=S ZINC000074942653 171153596 /nfs/dbraw/zinc/15/35/96/171153596.db2.gz KFFDQCUBRLHXCH-CRCLSJGQSA-N 0 0 213.224 1.643 10 0 BDAERN CC[C@@](C)([NH3+])c1noc([C@@H]2CCCCO2)n1 ZINC000050973569 171172896 /nfs/dbraw/zinc/17/28/96/171172896.db2.gz BCGZAOWTBCCION-GZMMTYOYSA-N 0 0 225.292 1.895 10 0 BDAERN CC[C@@](C)([NH3+])c1noc([C@H]2CCCCO2)n1 ZINC000050973573 171172955 /nfs/dbraw/zinc/17/29/55/171172955.db2.gz BCGZAOWTBCCION-LDYMZIIASA-N 0 0 225.292 1.895 10 0 BDAERN CC[C@@]([NH2+]C)(C(=O)[O-])c1ccc(C)cc1 ZINC000037180549 171193667 /nfs/dbraw/zinc/19/36/67/171193667.db2.gz JJBWMZGSZONYIZ-LBPRGKRZSA-N 0 0 207.273 1.904 10 0 BDAERN CC[C@H](C(=O)[O-])n1c(CC[NH3+])nc2ccccc21 ZINC000019734075 171238841 /nfs/dbraw/zinc/23/88/41/171238841.db2.gz QBWAJFAQSNHVFW-SNVBAGLBSA-N 0 0 247.298 1.573 10 0 BDAERN CC[C@H](C)CN1CCO[C@@H](c2noc(C)n2)C1 ZINC000363626079 171281776 /nfs/dbraw/zinc/28/17/76/171281776.db2.gz HDRLYPJEYIIFSS-GXSJLCMTSA-N 0 0 239.319 1.797 10 0 BDAERN CC[C@H](C)CNC(=O)c1cccnc1N ZINC000054492566 171283946 /nfs/dbraw/zinc/28/39/46/171283946.db2.gz CDJCUJWZZMIYMV-QMMMGPOBSA-N 0 0 207.277 1.440 10 0 BDAERN 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CC[C@@H](C(=O)[O-])[N@H+](CC)[C@H]1CCSC1 ZINC000409435552 343834302 /nfs/dbraw/zinc/83/43/02/343834302.db2.gz VKGXGLKHMUJPPX-IUCAKERBSA-N 0 0 217.334 1.677 10 0 BDAERN CCN(c1ccc(N)cn1)[C@@H]1CCSC1 ZINC000409435943 343836164 /nfs/dbraw/zinc/83/61/64/343836164.db2.gz XLFSVYZAJPGHMU-SNVBAGLBSA-N 0 0 223.345 1.996 10 0 BDAERN C[C@H]1C[N@@H+](C2CCC(C(=O)[O-])CC2)CC[C@H]1O ZINC000409436441 343837567 /nfs/dbraw/zinc/83/75/67/343837567.db2.gz ZUJMMQFBNYETTH-WNYYMSAVSA-N 0 0 241.331 1.333 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@H+](CC)C1CCOCC1 ZINC000409435865 343840043 /nfs/dbraw/zinc/84/00/43/343840043.db2.gz WZOKPCGTWUBABD-JTQLQIEISA-N 0 0 215.293 1.351 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@H](COC)C(C)(C)C1 ZINC000409435764 343840064 /nfs/dbraw/zinc/84/00/64/343840064.db2.gz WLIUJGWQSGESTM-NXEZZACHSA-N 0 0 229.320 1.454 10 0 BDAERN Brc1ncc(N2CCOCC2)s1 ZINC000072193200 187276642 /nfs/dbraw/zinc/27/66/42/187276642.db2.gz JGAQRYUYCNWLOK-UHFFFAOYSA-N 0 0 249.133 1.742 10 0 BDAERN O=c1cc(C(F)(F)F)[n-]n1C[C@@H]1CCC[NH2+]C1 ZINC000409438893 343846111 /nfs/dbraw/zinc/84/61/11/343846111.db2.gz MXVYZUQXJHVZBD-SSDOTTSWSA-N 0 0 249.236 1.607 10 0 BDAERN Cc1[nH]nc(-c2ccsc2)c1CCC(N)=O ZINC000409439093 343846396 /nfs/dbraw/zinc/84/63/96/343846396.db2.gz GUZXFYQHILBFNE-UHFFFAOYSA-N 0 0 235.312 1.865 10 0 BDAERN OCCn1ccn2nc(-c3cccs3)cc12 ZINC000409439228 343847086 /nfs/dbraw/zinc/84/70/86/343847086.db2.gz QLGXIRQXQOGSHL-UHFFFAOYSA-N 0 0 233.296 1.857 10 0 BDAERN OCc1cc2n(CC3CCC3)ccn2n1 ZINC000409439692 343847931 /nfs/dbraw/zinc/84/79/31/343847931.db2.gz SYSQXVZQNXJPOD-UHFFFAOYSA-N 0 0 205.261 1.428 10 0 BDAERN N=C(NO)[C@@H](c1ccccn1)N1CCCCC1 ZINC000409437687 343848511 /nfs/dbraw/zinc/84/85/11/343848511.db2.gz ATYAKSUWWNVHLV-LLVKDONJSA-N 0 0 234.303 1.565 10 0 BDAERN NCc1nc([C@@H](C2CC2)n2cccc2)no1 ZINC000409437790 343848849 /nfs/dbraw/zinc/84/88/49/343848849.db2.gz BGCUEJVGYRUYHU-SNVBAGLBSA-N 0 0 218.260 1.329 10 0 BDAERN CCc1[nH]nc(-c2ccncc2)c1C=O ZINC000409438282 343850297 /nfs/dbraw/zinc/85/02/97/343850297.db2.gz CEDYVSPBBQJTEY-UHFFFAOYSA-N 0 0 201.229 1.847 10 0 BDAERN NC(=O)CCc1c[nH]nc1-c1ccsc1 ZINC000409440312 343851911 /nfs/dbraw/zinc/85/19/11/343851911.db2.gz MHQMZHZHHNGFMQ-UHFFFAOYSA-N 0 0 221.285 1.556 10 0 BDAERN C[C@@H]1CCC[C@@H]1[N@@H+]1CC[C@H](C)[C@@H]1C(=O)[O-] ZINC000299914820 349884043 /nfs/dbraw/zinc/88/40/43/349884043.db2.gz SWEFDSKTUDDGBS-VPOLOUISSA-N 0 0 211.305 1.970 10 0 BDAERN COC(=O)c1ccc(Cn2cnc(C=O)c2)cc1 ZINC000146094192 537829057 /nfs/dbraw/zinc/82/90/57/537829057.db2.gz NMEROZKMHHHDIB-UHFFFAOYSA-N 0 0 244.250 1.531 10 0 BDAERN CCN[C@@H](c1noc(C)n1)c1ccccn1 ZINC000409442542 343858366 /nfs/dbraw/zinc/85/83/66/343858366.db2.gz WRHBWJWHDZDLFF-SNVBAGLBSA-N 0 0 218.260 1.472 10 0 BDAERN CCn1cc(CC(=O)OC)c(C(F)(F)F)n1 ZINC000409441641 343859999 /nfs/dbraw/zinc/85/99/99/343859999.db2.gz ZCQGTUFTYSGALK-UHFFFAOYSA-N 0 0 236.193 1.637 10 0 BDAERN N=C(NO)[C@@H](c1ccccn1)N1CCCC1 ZINC000409442602 343861371 /nfs/dbraw/zinc/86/13/71/343861371.db2.gz XWXWHVLPTAQRKV-SNVBAGLBSA-N 0 0 220.276 1.175 10 0 BDAERN OCc1cc(-c2cccnc2)nn1CCF ZINC000409443814 343863023 /nfs/dbraw/zinc/86/30/23/343863023.db2.gz UWFRWDGOQPXIQM-UHFFFAOYSA-N 0 0 221.235 1.407 10 0 BDAERN NC(=O)c1cc(-c2ccccn2)nn1CCF ZINC000409442974 343864826 /nfs/dbraw/zinc/86/48/26/343864826.db2.gz DZSGYTWJOSXNQG-UHFFFAOYSA-N 0 0 234.234 1.014 10 0 BDAERN COc1ncc(C(=O)c2ccccc2F)cn1 ZINC000075872290 187278564 /nfs/dbraw/zinc/27/85/64/187278564.db2.gz QLPJYKWZVXMMGY-UHFFFAOYSA-N 0 0 232.214 1.855 10 0 BDAERN Brc1ncc2n1CCCC2 ZINC000075842549 187278571 /nfs/dbraw/zinc/27/85/71/187278571.db2.gz SIPBOCCQDYQFJM-UHFFFAOYSA-N 0 0 201.067 1.982 10 0 BDAERN Cn1ncc(N)c1C(=O)Nc1cccc(F)c1 ZINC000075913036 187278973 /nfs/dbraw/zinc/27/89/73/187278973.db2.gz PFYLUSQCIWNOIW-UHFFFAOYSA-N 0 0 234.234 1.394 10 0 BDAERN Cc1ccnc(N)c1C(=O)c1ccco1 ZINC000069942062 343944540 /nfs/dbraw/zinc/94/45/40/343944540.db2.gz OLKSKUBWYKFPJF-UHFFFAOYSA-N 0 0 202.213 1.796 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/nfs/dbraw/zinc/26/26/13/344262613.db2.gz ORIGIPCISANKPI-BBBLOLIVSA-N 0 0 204.335 1.652 10 0 BDAERN COC(=O)c1csc(-c2cccnc2)n1 ZINC000033365651 344272541 /nfs/dbraw/zinc/27/25/41/344272541.db2.gz JPLBTJAWEGTCAW-UHFFFAOYSA-N 0 0 220.253 1.992 10 0 BDAERN Cc1ncc([C@@H](N)c2ccnn2C)s1 ZINC000235950519 344274691 /nfs/dbraw/zinc/27/46/91/344274691.db2.gz SRQZIJQKMREZDI-VIFPVBQESA-N 0 0 208.290 1.233 10 0 BDAERN C[C@@H]1C[C@@H](CNC(=O)NCCF)C[C@H](C)O1 ZINC000408254894 344275160 /nfs/dbraw/zinc/27/51/60/344275160.db2.gz GFUQGSIUSIOPOK-ILWJIGKKSA-N 0 0 232.299 1.459 10 0 BDAERN CCOC(=O)[C@@H](C)N1CCS[C@@H](C)C1 ZINC000221539597 259374934 /nfs/dbraw/zinc/37/49/34/259374934.db2.gz GDBWLTTZUUOWSR-DTWKUNHWSA-N 0 0 217.334 1.375 10 0 BDAERN Cn1ccc(C(=O)C(F)(F)C(F)(F)F)n1 ZINC000236073023 344292851 /nfs/dbraw/zinc/29/28/51/344292851.db2.gz WHXPLHZQWJBIKX-UHFFFAOYSA-N 0 0 228.120 1.800 10 0 BDAERN CC[C@H](NC(=O)COC(C)C)C(C)C ZINC000144952215 344328620 /nfs/dbraw/zinc/32/86/20/344328620.db2.gz 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KCDAXTRBTQEEJL-UHFFFAOYSA-N 0 0 201.339 1.714 10 0 BDAERN CCCC(=O)N1CCc2cc(N)ccc21 ZINC000019874599 168542433 /nfs/dbraw/zinc/54/24/33/168542433.db2.gz QVJKPBMSLHTBHX-UHFFFAOYSA-N 0 0 204.273 1.958 10 0 BDAERN CC1(C)COC2(C[C@H]3C[C@@H](O)C[C@H]3C2)OC1 ZINC000313255446 187364041 /nfs/dbraw/zinc/36/40/41/187364041.db2.gz YZUJXJRMZBEVIL-JGPRNRPPSA-N 0 0 226.316 1.937 10 0 BDAERN Cc1ccc(N2CC(=O)NC2=S)cc1 ZINC000095872960 346076956 /nfs/dbraw/zinc/07/69/56/346076956.db2.gz ZRWGRUJXGZWTAJ-UHFFFAOYSA-N 0 0 206.270 1.216 10 0 BDAERN CC(=O)N1CCc2cc(N)cc(Cl)c21 ZINC000082373863 187314457 /nfs/dbraw/zinc/31/44/57/187314457.db2.gz LOYAVCULCDAKGU-UHFFFAOYSA-N 0 0 210.664 1.831 10 0 BDAERN Brc1ncnc2ncsc21 ZINC000082370084 187314620 /nfs/dbraw/zinc/31/46/20/187314620.db2.gz NXWYLBBAZPEHPD-UHFFFAOYSA-N 0 0 216.063 1.849 10 0 BDAERN COC(=O)C(C#N)[C@H](C)C(=O)c1ccccc1F ZINC000096304378 346108313 /nfs/dbraw/zinc/10/83/13/346108313.db2.gz YJLDBVXLSUZNIW-WPRPVWTQSA-N 0 0 249.241 1.957 10 0 BDAERN NCC(F)(F)CN1CCC[C@@H](CF)C1 ZINC000685956867 537943678 /nfs/dbraw/zinc/94/36/78/537943678.db2.gz LSGPEKRTZAQEHJ-QMMMGPOBSA-N 0 0 210.243 1.262 10 0 BDAERN Cn1cc(Cl)cc1C(=O)N1CC=CCN1 ZINC000628226156 346173046 /nfs/dbraw/zinc/17/30/46/346173046.db2.gz CBNUEBKOMUDYTK-UHFFFAOYSA-N 0 0 225.679 1.195 10 0 BDAERN O=C(Cc1ccccc1Cl)N1CC=CCN1 ZINC000628227274 346174647 /nfs/dbraw/zinc/17/46/47/346174647.db2.gz ZXJMHFBAAALJCU-UHFFFAOYSA-N 0 0 236.702 1.786 10 0 BDAERN CCc1csc(NC(C)(C)C(N)=O)n1 ZINC000061894548 346174966 /nfs/dbraw/zinc/17/49/66/346174966.db2.gz MTRRHCPXVGKIOJ-UHFFFAOYSA-N 0 0 213.306 1.381 10 0 BDAERN Cc1ccccc1SCC(=O)N1CC=CCN1 ZINC000628227417 346175617 /nfs/dbraw/zinc/17/56/17/346175617.db2.gz FRXRBDPKNIPMBO-UHFFFAOYSA-N 0 0 248.351 1.990 10 0 BDAERN Cc1cc(C)cc(OCC(=O)N2CC=CCN2)c1 ZINC000628227959 346176012 /nfs/dbraw/zinc/17/60/12/346176012.db2.gz YXFIVCHSESFTEL-UHFFFAOYSA-N 0 0 246.310 1.585 10 0 BDAERN CCN1C(=O)CN(c2ccccc2)C1=O ZINC000037475219 323107604 /nfs/dbraw/zinc/10/76/04/323107604.db2.gz HPXUCPIEUHUFLS-UHFFFAOYSA-N 0 0 204.229 1.475 10 0 BDAERN CNS(=O)(=O)[C@@H](C)CCc1cccc(C)c1 ZINC000669374914 537951906 /nfs/dbraw/zinc/95/19/06/537951906.db2.gz CBEIXAIVOCLYGX-NSHDSACASA-N 0 0 241.356 1.865 10 0 BDAERN CNS(=O)(=O)Cc1ccc(C)cc1C ZINC000669375115 537953373 /nfs/dbraw/zinc/95/33/73/537953373.db2.gz FDGRIPSUBDCOGZ-UHFFFAOYSA-N 0 0 213.302 1.353 10 0 BDAERN CNS(=O)(=O)[C@H]1CCc2c1cccc2F ZINC000669375558 537955869 /nfs/dbraw/zinc/95/58/69/537955869.db2.gz NDMJFXCDPYRMKJ-JTQLQIEISA-N 0 0 229.276 1.362 10 0 BDAERN CNS(=O)(=O)Cc1cc(F)c(F)c(F)c1 ZINC000669375744 537955999 /nfs/dbraw/zinc/95/59/99/537955999.db2.gz SKZGHOXXRHFJJE-UHFFFAOYSA-N 0 0 239.218 1.153 10 0 BDAERN NNCc1cccc(Br)c1F ZINC000236195949 346206394 /nfs/dbraw/zinc/20/63/94/346206394.db2.gz FHYPHOVGYUXPON-UHFFFAOYSA-N 0 0 219.057 1.552 10 0 BDAERN CNS(=O)(=O)Cc1cccc(C(F)F)c1 ZINC000669375482 537956375 /nfs/dbraw/zinc/95/63/75/537956375.db2.gz LNCIXCUYCWQIKW-UHFFFAOYSA-N 0 0 235.255 1.673 10 0 BDAERN NC(=O)c1cc(NCc2ccccc2)ncc1N ZINC000236210872 346210395 /nfs/dbraw/zinc/21/03/95/346210395.db2.gz BNZMLTVIQAYQDQ-UHFFFAOYSA-N 0 0 242.282 1.375 10 0 BDAERN CC(C)(C)C(=O)[C@H]1CCCS1(=O)=O ZINC000034152721 346211203 /nfs/dbraw/zinc/21/12/03/346211203.db2.gz CSOARNKKNFVSKB-SSDOTTSWSA-N 0 0 204.291 1.179 10 0 BDAERN C=CC(=O)Nc1ncnc(Cl)c1Cl ZINC000236067999 346187768 /nfs/dbraw/zinc/18/77/68/346187768.db2.gz NEWDLVVGCSPKJK-UHFFFAOYSA-N 0 0 218.043 1.908 10 0 BDAERN COc1ccc([C@H](C)O)c(OC)c1OC ZINC000034085878 346191975 /nfs/dbraw/zinc/19/19/75/346191975.db2.gz KBCIPNISEQNFCY-ZETCQYMHSA-N 0 0 212.245 1.766 10 0 BDAERN Cn1nnc(Br)c1[C@H]1CCCC1=O ZINC000236142226 346196815 /nfs/dbraw/zinc/19/68/15/346196815.db2.gz PHCYTWPLGSTZMN-YFKPBYRVSA-N 0 0 244.092 1.414 10 0 BDAERN Cn1nnc(Br)c1[C@H]1CC[C@H](O)C1 ZINC000236143154 346197456 /nfs/dbraw/zinc/19/74/56/346197456.db2.gz XQWHTSXCHYFRBC-WDSKDSINSA-N 0 0 246.108 1.206 10 0 BDAERN O=C(Nc1cncc(Cl)n1)C(F)F ZINC000236144543 346197502 /nfs/dbraw/zinc/19/75/02/346197502.db2.gz PQJNRMFUPRZRNO-UHFFFAOYSA-N 0 0 207.567 1.334 10 0 BDAERN CNS(=O)(=O)C1CCC(C(C)C)CC1 ZINC000669375389 537955700 /nfs/dbraw/zinc/95/57/00/537955700.db2.gz IQTZZZSTEABXHK-UHFFFAOYSA-N 0 0 219.350 1.750 10 0 BDAERN Nc1cnc(SC[C@@H]2CCCO2)cn1 ZINC000236356863 346229773 /nfs/dbraw/zinc/22/97/73/346229773.db2.gz RIAXRSLEEASCIX-ZETCQYMHSA-N 0 0 211.290 1.330 10 0 BDAERN CC[C@@H]1CCCC[C@H]1S(=O)(=O)NC ZINC000669375835 537957684 /nfs/dbraw/zinc/95/76/84/537957684.db2.gz WAZWEDJENDHVKI-RKDXNWHRSA-N 0 0 205.323 1.504 10 0 BDAERN Nc1nnc(-c2c(O)cccc2F)s1 ZINC000236381611 346232861 /nfs/dbraw/zinc/23/28/61/346232861.db2.gz KFCQVSVUFQUKPV-UHFFFAOYSA-N 0 0 211.221 1.632 10 0 BDAERN CNS(=O)(=O)C1C2CC3CC(C2)CC1C3 ZINC000669375848 537957875 /nfs/dbraw/zinc/95/78/75/537957875.db2.gz WRAOTCIOLUWZLF-UHFFFAOYSA-N 0 0 229.345 1.360 10 0 BDAERN CCC1CCC(S(=O)(=O)NC)CC1 ZINC000669375913 537957989 /nfs/dbraw/zinc/95/79/89/537957989.db2.gz YNSDYSMYNWVSMY-UHFFFAOYSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@H](c1ccccc1)C(C)C ZINC000669375869 537958046 /nfs/dbraw/zinc/95/80/46/537958046.db2.gz XLBJNONNGDNDHM-NSHDSACASA-N 0 0 227.329 1.933 10 0 BDAERN CNS(=O)(=O)C[C@H]1CCC[C@@H](C)C1 ZINC000669375923 537958100 /nfs/dbraw/zinc/95/81/00/537958100.db2.gz YTYDHJFLHXOXFW-BDAKNGLRSA-N 0 0 205.323 1.362 10 0 BDAERN CNS(=O)(=O)[C@H](C)[C@H]1CC2CCC1CC2 ZINC000669375635 537958250 /nfs/dbraw/zinc/95/82/50/537958250.db2.gz PGYRUVJEFSXQDQ-AGVGLQIMSA-N 0 0 231.361 1.750 10 0 BDAERN [NH3+]CCN1CC[C@@H](C(=O)[O-])c2ccccc21 ZINC000167268334 346224310 /nfs/dbraw/zinc/22/43/10/346224310.db2.gz PLDIUUKXSZBCEC-SNVBAGLBSA-N 0 0 220.272 1.024 10 0 BDAERN CNS(=O)(=O)C[C@@H]1CCCC[C@@H]1C ZINC000669376301 537961440 /nfs/dbraw/zinc/96/14/40/537961440.db2.gz MTWSDLBNEVUMKO-IUCAKERBSA-N 0 0 205.323 1.362 10 0 BDAERN O=c1c2c([n-]n1Cc1ccccc1)CCOC2 ZINC000236411266 346237409 /nfs/dbraw/zinc/23/74/09/346237409.db2.gz RKWNTUVKBXSUCH-LLVKDONJSA-N 0 0 230.267 1.421 10 0 BDAERN O=c1ccccn1Cc1ccc(Cl)nn1 ZINC000167416172 346246278 /nfs/dbraw/zinc/24/62/78/346246278.db2.gz QHEBVVDBDARUAI-UHFFFAOYSA-N 0 0 221.647 1.340 10 0 BDAERN Cc1ccn(Cc2ccc(Cl)nn2)n1 ZINC000167422086 346246657 /nfs/dbraw/zinc/24/66/57/346246657.db2.gz OKKUJJVRFDTLCG-UHFFFAOYSA-N 0 0 208.652 1.683 10 0 BDAERN O[C@@H]1CCOC[C@@H]1CC1CCOCC1 ZINC000236528447 346246703 /nfs/dbraw/zinc/24/67/03/346246703.db2.gz FLYQXGVEVWHQIG-WDEREUQCSA-N 0 0 200.278 1.201 10 0 BDAERN Cc1cccc(O)c1C(=O)NCC[C@@H]1CCCO1 ZINC000623735950 346247174 /nfs/dbraw/zinc/24/71/74/346247174.db2.gz KHJSVAXAJUOIAE-NSHDSACASA-N 0 0 249.310 2.000 10 0 BDAERN O[C@H](CC1OCCO1)c1ccc(F)cc1 ZINC000236533433 346247268 /nfs/dbraw/zinc/24/72/68/346247268.db2.gz WIFMJIRTZCTJPM-SNVBAGLBSA-N 0 0 212.220 1.622 10 0 BDAERN CNS(=O)(=O)Cc1ccc(C2CC2)cc1 ZINC000669376344 537960560 /nfs/dbraw/zinc/96/05/60/537960560.db2.gz PDNLOJTVUZZAJA-UHFFFAOYSA-N 0 0 225.313 1.613 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCCCC1(C)C ZINC000669376560 537960687 /nfs/dbraw/zinc/96/06/87/537960687.db2.gz YJHIMCPACVHDDX-VIFPVBQESA-N 0 0 219.350 1.895 10 0 BDAERN CNS(=O)(=O)Cc1cc2ccccc2o1 ZINC000669376454 537960857 /nfs/dbraw/zinc/96/08/57/537960857.db2.gz SYUDYEYRXAOLEF-UHFFFAOYSA-N 0 0 225.269 1.482 10 0 BDAERN C[C@@H]1CC[C@@](O)(C(N)=O)c2ccccc21 ZINC000167499155 346255843 /nfs/dbraw/zinc/25/58/43/346255843.db2.gz CILCDISFQKARSB-PELKAZGASA-N 0 0 205.257 1.257 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCc2ccccc21 ZINC000669376575 537960869 /nfs/dbraw/zinc/96/08/69/537960869.db2.gz YZMGWECNEKBUGB-LLVKDONJSA-N 0 0 225.313 1.613 10 0 BDAERN Cc1cccc(C(=O)Nc2nncs2)c1N ZINC000019811885 179026199 /nfs/dbraw/zinc/02/61/99/179026199.db2.gz NEUOSZLKYRCXPL-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN C[C@H](Nc1ncnc(Cl)c1N)C1CC1 ZINC000034415700 346270168 /nfs/dbraw/zinc/27/01/68/346270168.db2.gz UNKUXGLZVUMROZ-YFKPBYRVSA-N 0 0 212.684 1.923 10 0 BDAERN CC1(C)O[C@H]2CCC3(OCCO3)[C@H]2O1 ZINC000216080119 187319324 /nfs/dbraw/zinc/31/93/24/187319324.db2.gz QERLZCQTEXYJIZ-YUMQZZPRSA-N 0 0 200.234 1.043 10 0 BDAERN COC(=O)CC(=O)[C@H](N)c1ccc(Cl)cc1 ZINC000669376677 537962353 /nfs/dbraw/zinc/96/23/53/537962353.db2.gz HXRURERILVWMPE-LLVKDONJSA-N 0 0 241.674 1.472 10 0 BDAERN CC[C@@H]1CC[C@@H](C)N1S(=O)(=O)C(C)C ZINC000136701604 346281563 /nfs/dbraw/zinc/28/15/63/346281563.db2.gz UIZCMMZNJUGQGJ-NXEZZACHSA-N 0 0 219.350 1.988 10 0 BDAERN Cc1nnc(Sc2ncccc2N)o1 ZINC000051037578 346298412 /nfs/dbraw/zinc/29/84/12/346298412.db2.gz SSJFJWWQBHALJL-UHFFFAOYSA-N 0 0 208.246 1.506 10 0 BDAERN O=C(NC1CC(CO)C1)N1CCCCCC1 ZINC000641755553 362681277 /nfs/dbraw/zinc/68/12/77/362681277.db2.gz ZQMBSBOAQIAFBS-UHFFFAOYSA-N 0 0 226.320 1.343 10 0 BDAERN CCn1ncnc1-c1cc(C)nc(F)c1 ZINC000669378359 537968877 /nfs/dbraw/zinc/96/88/77/537968877.db2.gz BCQZXWLCKKLXQQ-UHFFFAOYSA-N 0 0 206.224 1.808 10 0 BDAERN CC(C)S(=O)(=O)[C@H]1CCCC[C@H]1[NH3+] ZINC000081981191 537970030 /nfs/dbraw/zinc/97/00/30/537970030.db2.gz BAAOWDDLWOIHLI-BDAKNGLRSA-N 0 0 205.323 1.080 10 0 BDAERN COC(=O)c1nc(C(C)C)n2c1NCCC2 ZINC000669378901 537973544 /nfs/dbraw/zinc/97/35/44/537973544.db2.gz SADLRMHOXJOXSW-UHFFFAOYSA-N 0 0 223.276 1.609 10 0 BDAERN C[C@H]1C[C@@H](c2ncc(C(=O)[O-])s2)CC[NH2+]1 ZINC000669378784 537973703 /nfs/dbraw/zinc/97/37/03/537973703.db2.gz NJBWPCDKUDSQMT-BQBZGAKWSA-N 0 0 226.301 1.697 10 0 BDAERN CCC(=O)N1CCNc2ncccc2C1 ZINC000669378780 537973354 /nfs/dbraw/zinc/97/33/54/537973354.db2.gz NEHIUHPZLPJSOU-UHFFFAOYSA-N 0 0 205.261 1.246 10 0 BDAERN O[C@H](Cc1ccncc1)C(F)(F)Cl ZINC000158720126 346400027 /nfs/dbraw/zinc/40/00/27/346400027.db2.gz GRIANDAHKSRCEL-SSDOTTSWSA-N 0 0 207.607 1.817 10 0 BDAERN COC(=O)c1cc(N[C@@H]2CCC[C@H]3C[C@H]32)ncn1 ZINC000603407742 349957979 /nfs/dbraw/zinc/95/79/79/349957979.db2.gz UDZPWHIJXMYEHV-IVZWLZJFSA-N 0 0 247.298 1.864 10 0 BDAERN Cc1nnsc1[C@H](O)C1CCOCC1 ZINC000159800666 346430958 /nfs/dbraw/zinc/43/09/58/346430958.db2.gz HGUQOAKUBAQUGT-MRVPVSSYSA-N 0 0 214.290 1.307 10 0 BDAERN CCOC(=O)c1nc(C)n2c1NCCC2 ZINC000669379263 537977721 /nfs/dbraw/zinc/97/77/21/537977721.db2.gz ZGNGHGNALBGPGJ-UHFFFAOYSA-N 0 0 209.249 1.184 10 0 BDAERN Cc1cccc(CNC(=O)c2cc(N)c[nH]2)c1 ZINC000048266081 179088069 /nfs/dbraw/zinc/08/80/69/179088069.db2.gz VMFGYBCYXGHERH-UHFFFAOYSA-N 0 0 229.283 1.835 10 0 BDAERN OCc1csc(CNCc2ccccc2)n1 ZINC000669379903 537982117 /nfs/dbraw/zinc/98/21/17/537982117.db2.gz MJFXDJXRYDABBA-UHFFFAOYSA-N 0 0 234.324 1.925 10 0 BDAERN NS(=O)(=O)c1occc1-c1cccs1 ZINC000675055041 537981717 /nfs/dbraw/zinc/98/17/17/537981717.db2.gz XXHCFUFZAJJMHA-UHFFFAOYSA-N 0 0 229.282 1.656 10 0 BDAERN Cc1cccc(N2C(=O)CCC2=O)c1C ZINC000011638194 179120574 /nfs/dbraw/zinc/12/05/74/179120574.db2.gz VQNCDUDSQMONPO-UHFFFAOYSA-N 0 0 203.241 1.957 10 0 BDAERN COC(=O)[C@@H]1CC[N@@H+]1C1(C)CCCCC1 ZINC000164162241 346593383 /nfs/dbraw/zinc/59/33/83/346593383.db2.gz MLXKKGOTPRBJNN-JTQLQIEISA-N 0 0 211.305 1.957 10 0 BDAERN CCS(=O)(=O)c1ccc([C@H](C)O)cc1F ZINC000164657664 346614750 /nfs/dbraw/zinc/61/47/50/346614750.db2.gz RVYRTAPPKLTPTE-ZETCQYMHSA-N 0 0 232.276 1.673 10 0 BDAERN Cc1cccc(N)c1C(=O)N1CCCC[C@H]1CO ZINC000036797513 179119735 /nfs/dbraw/zinc/11/97/35/179119735.db2.gz FBAWNOLUKAOSML-NSHDSACASA-N 0 0 248.326 1.564 10 0 BDAERN O=C1CSC([C@@H]2CSCCN2)=N1 ZINC000106861762 346655168 /nfs/dbraw/zinc/65/51/68/346655168.db2.gz IPWABAVOFVOCHW-YFKPBYRVSA-N 0 0 202.304 1.226 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]2CC(=O)N[C@@H](C)C2)c1 ZINC000408164839 179137678 /nfs/dbraw/zinc/13/76/78/179137678.db2.gz JZTHUERPQBRMBL-QWRGUYRKSA-N 0 0 246.310 1.848 10 0 BDAERN NN[C@@H](c1cccs1)c1cnccn1 ZINC000165876560 346660049 /nfs/dbraw/zinc/66/00/49/346660049.db2.gz YSXUJSXINZJDIN-SECBINFHSA-N 0 0 206.274 1.091 10 0 BDAERN CC[C@H](C)n1cnc(Cl)c(N)c1=O ZINC000164767963 346624150 /nfs/dbraw/zinc/62/41/50/346624150.db2.gz OGVGMDKNORWQIY-YFKPBYRVSA-N 0 0 201.657 1.450 10 0 BDAERN Cc1cccc(NC(=O)[C@H]2CC(=O)N[C@H](C)C2)c1 ZINC000408164835 179140563 /nfs/dbraw/zinc/14/05/63/179140563.db2.gz JZTHUERPQBRMBL-GHMZBOCLSA-N 0 0 246.310 1.848 10 0 BDAERN Nc1nn(-c2ncc(Cl)cn2)cc1Cl ZINC000168084355 346726302 /nfs/dbraw/zinc/72/63/02/346726302.db2.gz BITCWMGRDAONCR-UHFFFAOYSA-N 0 0 230.058 1.551 10 0 BDAERN CC(C)(C)[C@H]1CCCCN1S(C)(=O)=O ZINC000166960660 346695427 /nfs/dbraw/zinc/69/54/27/346695427.db2.gz VHXCIENVAXKTNJ-SECBINFHSA-N 0 0 219.350 1.847 10 0 BDAERN OCCSc1ccccc1SCCO ZINC000169446659 346760285 /nfs/dbraw/zinc/76/02/85/346760285.db2.gz CSJUZISSJKENAQ-UHFFFAOYSA-N 0 0 230.354 1.855 10 0 BDAERN C[C@H](Nc1cncc(Br)c1)C(N)=O ZINC000168221796 346730661 /nfs/dbraw/zinc/73/06/61/346730661.db2.gz XACXEIHKENOILF-YFKPBYRVSA-N 0 0 244.092 1.130 10 0 BDAERN Cc1cccc(OCC(=O)NC[C@H](C)O)c1C ZINC000035108244 179163707 /nfs/dbraw/zinc/16/37/07/179163707.db2.gz UMEHEDQHYYEJEY-JTQLQIEISA-N 0 0 237.299 1.179 10 0 BDAERN Cc1cccc(OCCN2CCOCC2)c1N ZINC000035283508 179165866 /nfs/dbraw/zinc/16/58/66/179165866.db2.gz WRYCRVFLWYOTJW-UHFFFAOYSA-N 0 0 236.315 1.288 10 0 BDAERN COC(=O)[C@@H](N)C(C)(C)c1ccccc1 ZINC000116439700 347118548 /nfs/dbraw/zinc/11/85/48/347118548.db2.gz OCWPPXJEMKBKCH-SNVBAGLBSA-N 0 0 207.273 1.465 10 0 BDAERN Cc1cccc(O[C@@H](CC[NH3+])C(=O)[O-])c1C ZINC000077335349 179174542 /nfs/dbraw/zinc/17/45/42/179174542.db2.gz HQKFDKVPAAYXLU-NSHDSACASA-N 0 0 223.272 1.484 10 0 BDAERN Cc1cccc(O[C@H]2CCCCNC2=O)c1N ZINC000035283524 179174636 /nfs/dbraw/zinc/17/46/36/179174636.db2.gz BSWQYLOVUOKAIU-NSHDSACASA-N 0 0 234.299 1.625 10 0 BDAERN O=C(CCCn1cncn1)OCc1ccccc1 ZINC000038954353 347171532 /nfs/dbraw/zinc/17/15/32/347171532.db2.gz VTHJBWNRMDSTDO-UHFFFAOYSA-N 0 0 245.282 1.802 10 0 BDAERN [NH3+][C@@H](C[N-]C(=O)C(F)(F)F)c1ccccc1 ZINC000062837671 347171634 /nfs/dbraw/zinc/17/16/34/347171634.db2.gz MMFWKPQXDCAPMO-QMMMGPOBSA-N 0 0 232.205 1.365 10 0 BDAERN CCCN(CC)Cc1nc(CO)cs1 ZINC000669380373 537987529 /nfs/dbraw/zinc/98/75/29/537987529.db2.gz YLFITEWSYKEFPA-UHFFFAOYSA-N 0 0 214.334 1.867 10 0 BDAERN CCOC(=O)CN(C)c1ccc(CCO)cc1 ZINC000039020298 347174891 /nfs/dbraw/zinc/17/48/91/347174891.db2.gz PKUXGDNUMWICIC-UHFFFAOYSA-N 0 0 237.299 1.221 10 0 BDAERN COc1cc(=O)c2cc(C)cc(C)c2[nH]c1=O ZINC000039120526 347179533 /nfs/dbraw/zinc/17/95/33/347179533.db2.gz ZZQAMYIGWQCCMK-UHFFFAOYSA-N 0 0 231.251 1.514 10 0 BDAERN O=C([O-])[C@@]1(Cc2cccs2)CCC[NH2+]C1 ZINC000062851577 347184410 /nfs/dbraw/zinc/18/44/10/347184410.db2.gz CMZZDFSPFWMFEO-LLVKDONJSA-N 0 0 225.313 1.745 10 0 BDAERN CNc1ccc(I)nn1 ZINC000167803960 347184413 /nfs/dbraw/zinc/18/44/13/347184413.db2.gz CWAQZINISJWJCG-UHFFFAOYSA-N 0 0 235.028 1.123 10 0 BDAERN C[C@H]1CCCN(Cc2nc(CO)cs2)C1 ZINC000669380268 537988053 /nfs/dbraw/zinc/98/80/53/537988053.db2.gz WHSFWGFEOSNJDG-VIFPVBQESA-N 0 0 226.345 1.867 10 0 BDAERN Cc1cccc([C@@]2(C)NC(=O)NC2=O)c1 ZINC000041046846 179192223 /nfs/dbraw/zinc/19/22/23/179192223.db2.gz RXYPZQNTNDCQMH-LLVKDONJSA-N 0 0 204.229 1.050 10 0 BDAERN CCC[C@@H](C)C(=O)NC[C@@H](N)C(F)(F)F ZINC000669380333 537988298 /nfs/dbraw/zinc/98/82/98/537988298.db2.gz LLZOSHIBIIWZMJ-RNFRBKRXSA-N 0 0 226.242 1.428 10 0 BDAERN CCCC[C@@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000300928423 347280948 /nfs/dbraw/zinc/28/09/48/347280948.db2.gz MELQBWGKKPFQFZ-MNOVXSKESA-N 0 0 229.320 1.032 10 0 BDAERN O=C([O-])[C@@H]1CCC[C@@H]([NH2+][C@H]2CCOC2)C1 ZINC000250668084 362815541 /nfs/dbraw/zinc/81/55/41/362815541.db2.gz SPVHTRIUTYCKQS-BBBLOLIVSA-N 0 0 213.277 1.008 10 0 BDAERN CC(C)c1nc(=N[C@@H]2CC[C@H](C[NH3+])C2)s[n-]1 ZINC000382433011 347333821 /nfs/dbraw/zinc/33/38/21/347333821.db2.gz SGWFLHOCDIEUBQ-DTWKUNHWSA-N 0 0 240.376 1.623 10 0 BDAERN CCOC(=O)[C@]1(O)C[C@H](C)CC[C@H]1C ZINC000250667304 362816025 /nfs/dbraw/zinc/81/60/25/362816025.db2.gz JIDHOIRINMHHTL-KKZNHRDASA-N 0 0 200.278 1.737 10 0 BDAERN CC1(C)C[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CO1 ZINC000396534165 347343895 /nfs/dbraw/zinc/34/38/95/347343895.db2.gz MGWLRHALEMWHIA-VLEAKVRGSA-N 0 0 223.316 1.716 10 0 BDAERN Fc1cnc(Cl)nc1O[C@H]1CCOC1 ZINC000085754824 347318333 /nfs/dbraw/zinc/31/83/33/347318333.db2.gz QEXDDDBOXLBAAA-YFKPBYRVSA-N 0 0 218.615 1.437 10 0 BDAERN C[C@H](C[C@H](C)O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252750524 347371297 /nfs/dbraw/zinc/37/12/97/347371297.db2.gz FZNIHNLOKYFOKF-NZHYYXIDSA-N 0 0 211.305 1.308 10 0 BDAERN O=C([O-])[C@H]1CCCC[N@@H+]1[C@H]1CCCSC1 ZINC000250868495 362824384 /nfs/dbraw/zinc/82/43/84/362824384.db2.gz RYIDLDXWWAZNPM-VHSXEESVSA-N 0 0 229.345 1.821 10 0 BDAERN CCCCOC[C@@H](O)Cn1cnc(C)c1C ZINC000193254112 347393667 /nfs/dbraw/zinc/39/36/67/347393667.db2.gz CYNLYRMKHOPJKN-LBPRGKRZSA-N 0 0 226.320 1.678 10 0 BDAERN Cc1ccccc1-c1c(O)cnn(C)c1=O ZINC000039097793 179235406 /nfs/dbraw/zinc/23/54/06/179235406.db2.gz NWKIUPZBTKRIEP-UHFFFAOYSA-N 0 0 216.240 1.461 10 0 BDAERN [NH3+][C@H](c1ocnc1C(=O)[O-])C1CCCC1 ZINC000616568160 347443651 /nfs/dbraw/zinc/44/36/51/347443651.db2.gz FKPNOTLEFWWEET-ZETCQYMHSA-N 0 0 210.233 1.563 10 0 BDAERN C[N@H+]([C@H]1CCCC[C@H]1O)C(C)(C)C(=O)[O-] ZINC000251023722 362833552 /nfs/dbraw/zinc/83/35/52/362833552.db2.gz DWOPBCIJYPDSQW-DTWKUNHWSA-N 0 0 215.293 1.085 10 0 BDAERN Cc1ccccc1C(=O)CCN1CCOCC1 ZINC000054013247 179246079 /nfs/dbraw/zinc/24/60/79/179246079.db2.gz TWNAFRSZEWFOIS-UHFFFAOYSA-N 0 0 233.311 1.900 10 0 BDAERN [NH3+]C1(c2ocnc2C(=O)[O-])CCCCC1 ZINC000616568755 347471405 /nfs/dbraw/zinc/47/14/05/347471405.db2.gz MFNPDULOGZLQRW-UHFFFAOYSA-N 0 0 210.233 1.491 10 0 BDAERN Cc1ccccc1C(=O)N1CC[C@H](CCO)C1 ZINC000123117482 179248238 /nfs/dbraw/zinc/24/82/38/179248238.db2.gz KYHPXVWGPZMRCF-GFCCVEGCSA-N 0 0 233.311 1.840 10 0 BDAERN Cc1ccccc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000282259076 179252090 /nfs/dbraw/zinc/25/20/90/179252090.db2.gz WOLIKRCINHLYIV-JQWIXIFHSA-N 0 0 246.310 1.392 10 0 BDAERN CC(C)c1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616973279 347552469 /nfs/dbraw/zinc/55/24/69/347552469.db2.gz UOQTZHSIYAZTLW-GFCCVEGCSA-N 0 0 246.310 1.428 10 0 BDAERN CN(c1cc(F)ncn1)C1CCOCC1 ZINC000149995429 347585665 /nfs/dbraw/zinc/58/56/65/347585665.db2.gz XSXIGPZVIIXVET-UHFFFAOYSA-N 0 0 211.240 1.231 10 0 BDAERN CCn1c(C)nnc1CN(C)[C@H](C)C1CC1 ZINC000195112004 347605319 /nfs/dbraw/zinc/60/53/19/347605319.db2.gz PMMWZRQRDSFRPS-SECBINFHSA-N 0 0 222.336 1.837 10 0 BDAERN Cc1ccccc1Cc1nnc(CN)o1 ZINC000019732974 179293668 /nfs/dbraw/zinc/29/36/68/179293668.db2.gz YBRCIJNENKOAKT-UHFFFAOYSA-N 0 0 203.245 1.428 10 0 BDAERN Cc1ccccc1Cn1ncc2c1nc[nH]c2=O ZINC000071187402 179295158 /nfs/dbraw/zinc/29/51/58/179295158.db2.gz KNPHPRROYXTBMI-UHFFFAOYSA-N 0 0 240.266 1.476 10 0 BDAERN CCOC(=O)[C@@H]1CO[C@@]2(CCC[C@@H](C)C2)N1 ZINC000669380952 537993032 /nfs/dbraw/zinc/99/30/32/537993032.db2.gz UCQIOEARBSTZNM-JFGNBEQYSA-N 0 0 227.304 1.444 10 0 BDAERN Cc1ccccc1C[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 ZINC000083010739 179291641 /nfs/dbraw/zinc/29/16/41/179291641.db2.gz KTLHDSSBHPRICS-NEPJUHHUSA-N 0 0 219.284 1.743 10 0 BDAERN Cc1ccccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110341078 179302044 /nfs/dbraw/zinc/30/20/44/179302044.db2.gz AXJNPJRBAYUHOP-VIFPVBQESA-N 0 0 218.256 1.070 10 0 BDAERN Cc1ccccc1N[C@H](C(N)=O)C1CC1 ZINC000041047395 179307093 /nfs/dbraw/zinc/30/70/93/179307093.db2.gz SYYFNEOPDBETKN-NSHDSACASA-N 0 0 204.273 1.671 10 0 BDAERN CCOC(=O)[C@@H]1C[C@@H]1[C@H]1COC(C)(C)O1 ZINC000669381066 537993739 /nfs/dbraw/zinc/99/37/39/537993739.db2.gz XFDDVVXESCSRMJ-DJLDLDEBSA-N 0 0 214.261 1.337 10 0 BDAERN CC(=O)c1ccccc1N1CCOCC1=O ZINC000725243849 537994078 /nfs/dbraw/zinc/99/40/78/537994078.db2.gz ASATYFGYIHGVST-UHFFFAOYSA-N 0 0 219.240 1.252 10 0 BDAERN CN(c1n[nH]c(=S)n1C)C1CCCC1 ZINC000036865706 347954075 /nfs/dbraw/zinc/95/40/75/347954075.db2.gz GRDAPHGHZZSPSL-UHFFFAOYSA-N 0 0 212.322 1.856 10 0 BDAERN Cn1cc(C(=O)c2ccc(F)cc2)cn1 ZINC000036923820 347965014 /nfs/dbraw/zinc/96/50/14/347965014.db2.gz WFDWTQFUXPIMPU-UHFFFAOYSA-N 0 0 204.204 1.790 10 0 BDAERN CC(C)(C)OC(=O)N(C[C@@H](O)CO)C1CCC1 ZINC000669381675 537995361 /nfs/dbraw/zinc/99/53/61/537995361.db2.gz RDKIUERJUYCOIJ-SNVBAGLBSA-N 0 0 245.319 1.129 10 0 BDAERN FC(F)(F)c1nnc2cc(Cl)ncn21 ZINC000036903850 347970101 /nfs/dbraw/zinc/97/01/01/347970101.db2.gz DTBDDGJVUYYSEC-UHFFFAOYSA-N 0 0 222.557 1.797 10 0 BDAERN Cc1ccccc1[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] ZINC000083985821 179328602 /nfs/dbraw/zinc/32/86/02/179328602.db2.gz GLDXFKDVSHFRTD-QWRGUYRKSA-N 0 0 205.257 1.525 10 0 BDAERN ClCc1csc(-c2nc[nH]n2)n1 ZINC000037115323 348021083 /nfs/dbraw/zinc/02/10/83/348021083.db2.gz YVAXZTXBECCXBQ-UHFFFAOYSA-N 0 0 200.654 1.667 10 0 BDAERN NC(=O)Nc1ccc(CC(N)=S)cc1 ZINC000051605973 349981310 /nfs/dbraw/zinc/98/13/10/349981310.db2.gz YRUVHAVXSMFAEN-UHFFFAOYSA-N 0 0 209.274 1.006 10 0 BDAERN CC(C)(C)OC(=O)[C@@]1(C)CCCC(=O)N1 ZINC000616570865 348075821 /nfs/dbraw/zinc/07/58/21/348075821.db2.gz VHDZKTVFZHCYBG-LLVKDONJSA-N 0 0 213.277 1.387 10 0 BDAERN Nc1ccc(SC[C@@H]2CCCO2)cn1 ZINC000037192643 348053111 /nfs/dbraw/zinc/05/31/11/348053111.db2.gz RBFULYJNIIXMEG-QMMMGPOBSA-N 0 0 210.302 1.935 10 0 BDAERN Nc1cnccc1SC[C@H]1CCCO1 ZINC000037190210 348060463 /nfs/dbraw/zinc/06/04/63/348060463.db2.gz IRJHTFCIPIJOHH-MRVPVSSYSA-N 0 0 210.302 1.935 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]12CCC[C@H]2OC ZINC000669382183 537997639 /nfs/dbraw/zinc/99/76/39/537997639.db2.gz BGHQQAXSYWUGSN-YEPSODPASA-N 0 0 220.652 1.062 10 0 BDAERN OC[C@@H](O)CSCc1ccc2c[nH]nc2c1 ZINC000594889685 348122929 /nfs/dbraw/zinc/12/29/29/348122929.db2.gz GCYIDIRNYGAMAJ-SNVBAGLBSA-N 0 0 238.312 1.149 10 0 BDAERN CCOC(=O)[C@@H]1O[C@]1(C)C[C@@H]1CCCO1 ZINC000669382167 537997904 /nfs/dbraw/zinc/99/79/04/537997904.db2.gz BDUMCPPOCHWUCL-ATZCPNFKSA-N 0 0 214.261 1.276 10 0 BDAERN OCC[C@H]1CCN(CCO)c2ccccc21 ZINC000616590407 349983671 /nfs/dbraw/zinc/98/36/71/349983671.db2.gz PFBFEMHHAFHVAC-LLVKDONJSA-N 0 0 221.300 1.355 10 0 BDAERN Cc1cccnc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000230182905 179367081 /nfs/dbraw/zinc/36/70/81/179367081.db2.gz FTRHUJKEUDMPJB-RYUDHWBXSA-N 0 0 248.326 1.671 10 0 BDAERN O=C([O-])[C@@H]1CC[N@@H+]([C@H]2CCCSC2)C1 ZINC000251278396 362854070 /nfs/dbraw/zinc/85/40/70/362854070.db2.gz MLZKOMBTSLMCEZ-BDAKNGLRSA-N 0 0 215.318 1.289 10 0 BDAERN O[C@@]1(CNc2ccsc2)CCNCC1(F)F 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249.314 1.391 10 0 BDAERN C[C@H]1OCCCN(Cc2ccccc2)C1=O ZINC000098095382 191061793 /nfs/dbraw/zinc/06/17/93/191061793.db2.gz NOOUFPLHPSSWJA-LLVKDONJSA-N 0 0 219.284 1.824 10 0 BDAERN CC[C@H]1C[C@@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257592 538067040 /nfs/dbraw/zinc/06/70/40/538067040.db2.gz SJCACUPOVIDINS-DTWKUNHWSA-N 0 0 246.318 1.307 10 0 BDAERN CC(=O)Nc1sc2ccccc2[n+]1[O-] ZINC000100298719 191062660 /nfs/dbraw/zinc/06/26/60/191062660.db2.gz ZDDHCDIIQRBSML-UHFFFAOYSA-N 0 0 208.242 1.493 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1ncccn1 ZINC000038095000 180163662 /nfs/dbraw/zinc/16/36/62/180163662.db2.gz ZFVSQLZBEPRYSP-UHFFFAOYSA-N 0 0 229.243 1.015 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCc1ccccn1 ZINC000038094882 180164046 /nfs/dbraw/zinc/16/40/46/180164046.db2.gz BMAUWPZQKGYIEG-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN Cc1ncc(N)cc1C(=O)OCC1CC1 ZINC000041046663 180164076 /nfs/dbraw/zinc/16/40/76/180164076.db2.gz BBJNTBYBAKMRQQ-UHFFFAOYSA-N 0 0 206.245 1.539 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H]1C[C@H]1C ZINC000052268529 180164480 /nfs/dbraw/zinc/16/44/80/180164480.db2.gz HFBVLESSYUEFNC-LHLIQPBNSA-N 0 0 205.261 1.110 10 0 BDAERN Cc1ncc(S(=O)(=O)c2ccccc2)c(N)n1 ZINC000253569970 180171641 /nfs/dbraw/zinc/17/16/41/180171641.db2.gz MZZGYEJXBSFODG-UHFFFAOYSA-N 0 0 249.295 1.200 10 0 BDAERN Cc1ccoc1CNCc1ccnc(C)n1 ZINC000126689588 180191828 /nfs/dbraw/zinc/19/18/28/180191828.db2.gz RPJYUKBYNGZVOO-UHFFFAOYSA-N 0 0 217.272 1.976 10 0 BDAERN Cc1noc(CNc2ccnc(C)n2)n1 ZINC000054936001 180202127 /nfs/dbraw/zinc/20/21/27/180202127.db2.gz XFIYFPCIEDXWQH-UHFFFAOYSA-N 0 0 205.221 1.089 10 0 BDAERN Cc1ncccc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000091326307 180214451 /nfs/dbraw/zinc/21/44/51/180214451.db2.gz LQWXYZVZHAGGKM-ZYHUDNBSSA-N 0 0 234.299 1.281 10 0 BDAERN Cc1nccn1-c1cc2c(cc1N)CC(=O)N2 ZINC000035345587 180229299 /nfs/dbraw/zinc/22/92/99/180229299.db2.gz UXYMYSCXSIFVQR-UHFFFAOYSA-N 0 0 228.255 1.258 10 0 BDAERN Cc1ccc(C(=O)c2cncn2C)cn1 ZINC000126033208 191081992 /nfs/dbraw/zinc/08/19/92/191081992.db2.gz ZFYHDXZZLIRENX-UHFFFAOYSA-N 0 0 201.229 1.355 10 0 BDAERN Cc1cc(C[NH3+])cc2c1O[C@@H](C)[C@H](C(=O)[O-])C2 ZINC000725258919 538078174 /nfs/dbraw/zinc/07/81/74/538078174.db2.gz AQQGLBAOONUBIX-GZMMTYOYSA-N 0 0 235.283 1.478 10 0 BDAERN C[C@H]1Oc2c(C[NH3+])cccc2C[C@@H]1C(=O)[O-] ZINC000725260790 538084439 /nfs/dbraw/zinc/08/44/39/538084439.db2.gz WSLKTRKIIYNTTH-XCBNKYQSSA-N 0 0 221.256 1.170 10 0 BDAERN Cc1ncn(C[C@@H](O)COC(C)(C)C)c1C ZINC000172194276 180287567 /nfs/dbraw/zinc/28/75/67/180287567.db2.gz JWIQTNXSTSCMGC-LLVKDONJSA-N 0 0 226.320 1.676 10 0 BDAERN O=[S@]1C[S@@](=O)C2=C1SCS2 ZINC000224013376 350302846 /nfs/dbraw/zinc/30/28/46/350302846.db2.gz IGJSJVPKVHYWNK-AOOOYVTPSA-N 0 0 212.342 1.019 10 0 BDAERN Cc1nc[nH]c(=S)c1Br ZINC000040448516 180290959 /nfs/dbraw/zinc/29/09/59/180290959.db2.gz QAGKWWQLIORJFK-UHFFFAOYSA-N 0 0 205.080 1.836 10 0 BDAERN O=C(c1ccc(=O)[nH]c1)N1C[C@H]2CCC[C@H]21 ZINC000606402128 350326156 /nfs/dbraw/zinc/32/61/56/350326156.db2.gz NRIHUNIVRRCEHD-NXEZZACHSA-N 0 0 218.256 1.412 10 0 BDAERN Cc1ncn(-c2cnc(C(C)C)nc2CO)c1C ZINC000051927541 180286111 /nfs/dbraw/zinc/28/61/11/180286111.db2.gz NZBHTLLIEHVXPM-UHFFFAOYSA-N 0 0 246.314 1.895 10 0 BDAERN Cc1ncsc1-c1nnc(CN)s1 ZINC000083297756 180301883 /nfs/dbraw/zinc/30/18/83/180301883.db2.gz XRJYMQILSUYMPA-UHFFFAOYSA-N 0 0 212.303 1.429 10 0 BDAERN c1nc2cc(CNc3nnco3)ccc2[nH]1 ZINC000309375609 350361897 /nfs/dbraw/zinc/36/18/97/350361897.db2.gz REFCSFNDYQBZIG-UHFFFAOYSA-N 0 0 215.216 1.558 10 0 BDAERN Cc1ncsc1CCOc1ncc(N)cn1 ZINC000040456041 180311019 /nfs/dbraw/zinc/31/10/19/180311019.db2.gz KHGVNRYXUYCARH-UHFFFAOYSA-N 0 0 236.300 1.445 10 0 BDAERN COC(=O)NCCCc1cnn(C(C)(C)C)c1 ZINC000725264683 538091418 /nfs/dbraw/zinc/09/14/18/538091418.db2.gz HSLUKNLWZAFKMF-UHFFFAOYSA-N 0 0 239.319 1.927 10 0 BDAERN Cc1nn(-c2ncccc2N)c(C)c1C ZINC000041043387 180332299 /nfs/dbraw/zinc/33/22/99/180332299.db2.gz JERAZPDLDXPDAV-UHFFFAOYSA-N 0 0 202.261 1.775 10 0 BDAERN Cc1nn(C)c(N(C)Cc2cscn2)c1N ZINC000042860422 180352732 /nfs/dbraw/zinc/35/27/32/180352732.db2.gz PLQSGXKLAHUMCS-UHFFFAOYSA-N 0 0 237.332 1.404 10 0 BDAERN Cc1nn(C)c(N(C)[C@@H](C)C2CC2)c1N ZINC000036783263 180354048 /nfs/dbraw/zinc/35/40/48/180354048.db2.gz WLDRKAHEMUZAGX-QMMMGPOBSA-N 0 0 208.309 1.545 10 0 BDAERN Cc1nn(C)c(N2CCCCCC2)c1C[NH3+] ZINC000020469603 180354470 /nfs/dbraw/zinc/35/44/70/180354470.db2.gz AQZLIUZHRZQGGJ-UHFFFAOYSA-N 0 0 222.336 1.568 10 0 BDAERN Cc1nn(C)c(N2CCC(C)(C)CC2)c1CO ZINC000061820611 180354582 /nfs/dbraw/zinc/35/45/82/180354582.db2.gz IQIKUSNGIWNGRR-UHFFFAOYSA-N 0 0 237.347 1.847 10 0 BDAERN Cc1nn(C)c(N2CCCC2)c1C[NH2+]C(C)C ZINC000034823013 180355396 /nfs/dbraw/zinc/35/53/96/180355396.db2.gz FLNPJTHJHOWNPH-UHFFFAOYSA-N 0 0 236.363 1.827 10 0 BDAERN CCOC(=O)c1nn(CC)c(N)c1CC(C)C ZINC000725265379 538092095 /nfs/dbraw/zinc/09/20/95/538092095.db2.gz QTEKPPRGICLCBO-UHFFFAOYSA-N 0 0 239.319 1.860 10 0 BDAERN COCC(=O)Nc1cccnc1Br ZINC000226679049 350446822 /nfs/dbraw/zinc/44/68/22/350446822.db2.gz BKGMYYTXMXFRDA-UHFFFAOYSA-N 0 0 245.076 1.429 10 0 BDAERN C[C@@H]1CCN(Cc2nnc(Cl)s2)[C@@H]1CO ZINC000226931353 350466594 /nfs/dbraw/zinc/46/65/94/350466594.db2.gz VKNYDFDBZLTVGJ-RNFRBKRXSA-N 0 0 247.751 1.394 10 0 BDAERN Cc1nn(C)c2c(N)nn(Cc3ccccc3)c12 ZINC000045921345 180361095 /nfs/dbraw/zinc/36/10/95/180361095.db2.gz RNDFVNPBIZTWOW-UHFFFAOYSA-N 0 0 241.298 1.709 10 0 BDAERN Cc1nn(C)cc1CN[C@@H]1COc2ccccc21 ZINC000126028089 180376367 /nfs/dbraw/zinc/37/63/67/180376367.db2.gz RKHZWWIVCXTGJF-CYBMUJFWSA-N 0 0 243.310 1.952 10 0 BDAERN O=Cc1c(-c2cnccn2)n[nH]c1C1CCC1 ZINC000409439082 350481449 /nfs/dbraw/zinc/48/14/49/350481449.db2.gz GSDXSWXWESPMLQ-UHFFFAOYSA-N 0 0 228.255 1.947 10 0 BDAERN Cc1nn(C)cc1[C@@H]1NC(=O)[C@H]2CCCCN21 ZINC000078758376 180381881 /nfs/dbraw/zinc/38/18/81/180381881.db2.gz QOAAZGKIVQMUCH-GHMZBOCLSA-N 0 0 234.303 1.552 10 0 BDAERN Cc1nn(C)cc1[C@H]1NC(=O)[C@H]2CCCCN21 ZINC000078758382 180382433 /nfs/dbraw/zinc/38/24/33/180382433.db2.gz QOAAZGKIVQMUCH-MNOVXSKESA-N 0 0 234.303 1.552 10 0 BDAERN O=C(c1ccc(Cl)o1)N1CC[C@@H](CCO)C1 ZINC000162958674 350485003 /nfs/dbraw/zinc/48/50/03/350485003.db2.gz IBVORKQSBVZGNB-QMMMGPOBSA-N 0 0 243.690 1.778 10 0 BDAERN Cc1nn(Cc2nnsc2N)c(C)c1C ZINC000050829816 180392061 /nfs/dbraw/zinc/39/20/61/180392061.db2.gz SWBLUQFALOCYES-UHFFFAOYSA-N 0 0 223.305 1.290 10 0 BDAERN Cc1nn([C@@H]2CCCC[C@@H]2O)c(C)c1N ZINC000054600257 180392380 /nfs/dbraw/zinc/39/23/80/180392380.db2.gz RZJDZMDIJXAHKW-ZJUUUORDSA-N 0 0 209.293 1.558 10 0 BDAERN Cc1nnc(-n2nc(C)c([C@@H](C)O)c2C)s1 ZINC000072415771 180396039 /nfs/dbraw/zinc/39/60/39/180396039.db2.gz LMEWUTKAHRHRBB-SSDOTTSWSA-N 0 0 238.316 1.702 10 0 BDAERN Cc1nnc(-c2cc(F)c(F)cc2N)o1 ZINC000050036240 180394353 /nfs/dbraw/zinc/39/43/53/180394353.db2.gz YRDRNUJNFWRHEK-UHFFFAOYSA-N 0 0 211.171 1.905 10 0 BDAERN Cc1nn(CCn2ccnc2C)c(C)c1N ZINC000049330471 180389284 /nfs/dbraw/zinc/38/92/84/180389284.db2.gz FQJANLJSVDSRDL-UHFFFAOYSA-N 0 0 219.292 1.287 10 0 BDAERN CO[C@H](C)CCC(=O)N1CC[C@@H](CCO)C1 ZINC000163515901 350523897 /nfs/dbraw/zinc/52/38/97/350523897.db2.gz WUYVEOGFWDHTCO-MNOVXSKESA-N 0 0 229.320 1.032 10 0 BDAERN CC[C@H]1SCCS[C@H]1C(N)=S ZINC000228061446 350527024 /nfs/dbraw/zinc/52/70/24/350527024.db2.gz BWJVSEUDJMQTNR-PHDIDXHHSA-N 0 0 207.389 1.900 10 0 BDAERN CCCn1nncc1[C@@H]1CCC(=O)[C@@H]1C ZINC000128839691 350569360 /nfs/dbraw/zinc/56/93/60/350569360.db2.gz WFAZJFZCDBSHOX-RKDXNWHRSA-N 0 0 207.277 1.771 10 0 BDAERN COC(=O)[C@@H]1COc2cc(OC)c(OC)cc21 ZINC000725266453 538095522 /nfs/dbraw/zinc/09/55/22/538095522.db2.gz AHGNRGZIMZURQT-MRVPVSSYSA-N 0 0 238.239 1.353 10 0 BDAERN O=C(CSCCO)c1ccc(F)c(F)c1 ZINC000037352866 362966825 /nfs/dbraw/zinc/96/68/25/362966825.db2.gz QHWUSKLWKYEECZ-UHFFFAOYSA-N 0 0 232.251 1.873 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cnoc1 ZINC000725266280 538095638 /nfs/dbraw/zinc/09/56/38/538095638.db2.gz DBFXVUWNHIKGOX-UHFFFAOYSA-N 0 0 236.231 1.415 10 0 BDAERN CNc1ccccc1[C@H]1CCN(C(N)=O)CCO1 ZINC000616594658 350596154 /nfs/dbraw/zinc/59/61/54/350596154.db2.gz RUFFGVYCKASSKV-GFCCVEGCSA-N 0 0 249.314 1.570 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1ccon1 ZINC000725266643 538097064 /nfs/dbraw/zinc/09/70/64/538097064.db2.gz ZHKLVGFZKYQRCO-UHFFFAOYSA-N 0 0 236.231 1.415 10 0 BDAERN CC(=O)Nc1cccc([C@H]2COCC[N@@H+](C)C2)c1 ZINC000616595327 350607265 /nfs/dbraw/zinc/60/72/65/350607265.db2.gz UUQLSIZQOHAZRB-CYBMUJFWSA-N 0 0 248.326 1.691 10 0 BDAERN CC(=O)N1CCO[C@@H](c2ccccc2CO)CC1 ZINC000616595633 350608984 /nfs/dbraw/zinc/60/89/84/350608984.db2.gz XMVILNSXZHGXFK-CQSZACIVSA-N 0 0 249.310 1.489 10 0 BDAERN Cc1noc(-c2cc(F)c(F)cc2N)n1 ZINC000061563975 180458693 /nfs/dbraw/zinc/45/86/93/180458693.db2.gz LYQZZSRJFZZAMH-UHFFFAOYSA-N 0 0 211.171 1.905 10 0 BDAERN COC(=O)N1CCCOC[C@@H]1c1cccnc1 ZINC000616598426 350669064 /nfs/dbraw/zinc/66/90/64/350669064.db2.gz AFVWOBCRKAQBDE-LLVKDONJSA-N 0 0 236.271 1.611 10 0 BDAERN CC[N@@H+]1CCCOC[C@@H]1c1cccc(CO)c1 ZINC000616599817 350759857 /nfs/dbraw/zinc/75/98/57/350759857.db2.gz PWTDUWWNLZTFFG-CQSZACIVSA-N 0 0 235.327 1.962 10 0 BDAERN Cc1noc(NC(=O)N2CCS[C@@H](C)C2)n1 ZINC000296798904 180493187 /nfs/dbraw/zinc/49/31/87/180493187.db2.gz LFBYOKULKAJARJ-LURJTMIESA-N 0 0 242.304 1.347 10 0 BDAERN CC[C@H](C)CC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000385082350 350762947 /nfs/dbraw/zinc/76/29/47/350762947.db2.gz WYBGIRRMIFLAKN-DCAQKATOSA-N 0 0 213.321 1.794 10 0 BDAERN Cc1ccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])cc1Cl ZINC000235759478 350723239 /nfs/dbraw/zinc/72/32/39/350723239.db2.gz MTLBUXJCGPBHDO-BDAKNGLRSA-N 0 0 229.663 1.094 10 0 BDAERN CC(C)=CCNc1nn2c(nccc2=O)s1 ZINC000302697808 191120722 /nfs/dbraw/zinc/12/07/22/191120722.db2.gz HDQLSVXCBDCNAX-UHFFFAOYSA-N 0 0 236.300 1.529 10 0 BDAERN CC(C)[C@@H](CO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000394014028 350742577 /nfs/dbraw/zinc/74/25/77/350742577.db2.gz JOSNYDDKFUBFCB-WRWGMCAJSA-N 0 0 225.332 1.413 10 0 BDAERN NC(=O)N1CCCC[C@H](c2cccnn2)C1 ZINC000616602708 350788331 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Cc1cnc(CN2CCC[N@@H+](C3CC3)CC2)o1 ZINC000075675782 359188958 /nfs/dbraw/zinc/18/89/58/359188958.db2.gz ZNFZMFHXCWBGPF-UHFFFAOYSA-N 0 0 235.331 1.653 10 0 BDAERN CCCCC(=O)N1CCn2ccnc2C1 ZINC000074784964 359128407 /nfs/dbraw/zinc/12/84/07/359128407.db2.gz FAPAOIGHQRAOSJ-UHFFFAOYSA-N 0 0 207.277 1.416 10 0 BDAERN Cc1ccccc1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000074773186 359128893 /nfs/dbraw/zinc/12/88/93/359128893.db2.gz JPRPEGFLZZMDAC-GFCCVEGCSA-N 0 0 248.326 1.055 10 0 BDAERN COC(=O)CCC(=O)N[C@@H]1COc2ccccc21 ZINC000074913012 359135004 /nfs/dbraw/zinc/13/50/04/359135004.db2.gz OITWWUODNIHAHX-SNVBAGLBSA-N 0 0 249.266 1.190 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)N1CC[C@@]2(CCOC2)C1 ZINC000246771771 359162673 /nfs/dbraw/zinc/16/26/73/359162673.db2.gz CCTFBDZLACNERG-JFGNBEQYSA-N 0 0 224.304 1.217 10 0 BDAERN O=C(NC[C@@H]1CCC[C@@H]1O)NC1CCCC1 ZINC000075507399 359164215 /nfs/dbraw/zinc/16/42/15/359164215.db2.gz FBLALZSFFQSAOM-ONGXEEELSA-N 0 0 226.320 1.389 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H]2OCC[C@H]21)c1ccc[nH]1 ZINC000247633766 359237899 /nfs/dbraw/zinc/23/78/99/359237899.db2.gz UZKXJRBCUXHSGS-UMNHJUIQSA-N 0 0 234.299 1.702 10 0 BDAERN CC[C@H](C)[C@H](O)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000248113534 359254094 /nfs/dbraw/zinc/25/40/94/359254094.db2.gz CKTXPNMIFPFQIU-ZDCRXTMVSA-N 0 0 229.320 1.077 10 0 BDAERN CC[C@H](C)CS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000247120077 359214492 /nfs/dbraw/zinc/21/44/92/359214492.db2.gz IZXBXUFKTUGUJH-DCAQKATOSA-N 0 0 249.376 1.472 10 0 BDAERN CO[C@@H](C)[C@](C)(O)c1cc(C)ns1 ZINC000306204854 359293822 /nfs/dbraw/zinc/29/38/22/359293822.db2.gz OEFYLANINODZRR-CBAPKCEASA-N 0 0 201.291 1.694 10 0 BDAERN Cc1cc([C@@H](O)c2csnn2)sn1 ZINC000306211093 359304547 /nfs/dbraw/zinc/30/45/47/359304547.db2.gz ULZNAKMLFURGLY-ZETCQYMHSA-N 0 0 213.287 1.385 10 0 BDAERN Cc1nccc([C@@H](O)c2ccsn2)n1 ZINC000306211166 359305402 /nfs/dbraw/zinc/30/54/02/359305402.db2.gz UNYLTWUPXZDLOL-SECBINFHSA-N 0 0 207.258 1.323 10 0 BDAERN CC(C)(C)[C@@H](O)C[C@@H]1COC(C)(C)C1=O ZINC000306212022 359306530 /nfs/dbraw/zinc/30/65/30/359306530.db2.gz VHCHKGFOAAXSIT-BDAKNGLRSA-N 0 0 214.305 1.778 10 0 BDAERN C[C@H]1C[C@](O)(c2ccsn2)CS1 ZINC000306213096 359308303 /nfs/dbraw/zinc/30/83/03/359308303.db2.gz WNSCDGHLKBGCNJ-POYBYMJQSA-N 0 0 201.316 1.856 10 0 BDAERN Cc1cc([C@H]2NCC(=O)N2)ccc1Cl ZINC000306229548 359360255 /nfs/dbraw/zinc/36/02/55/359360255.db2.gz HCERIVUBWXSYPI-JTQLQIEISA-N 0 0 210.664 1.366 10 0 BDAERN CC1(C)COC[C@H]1NC1N=NC(=S)S1 ZINC000306219619 359334932 /nfs/dbraw/zinc/33/49/32/359334932.db2.gz GQILJHUBKYWPSD-RXMQYKEDSA-N 0 0 231.346 1.664 10 0 BDAERN OC1CCC(N2CCC(F)(F)C2)CC1 ZINC000306221861 359343547 /nfs/dbraw/zinc/34/35/47/359343547.db2.gz JSNQFRYGPYKLIZ-UHFFFAOYSA-N 0 0 205.248 1.631 10 0 BDAERN C[C@H](CF)NC(=O)[C@@H]1CC1(Cl)Cl ZINC000306221070 359346813 /nfs/dbraw/zinc/34/68/13/359346813.db2.gz VKDSDIZPOTXESC-UHNVWZDZSA-N 0 0 214.067 1.654 10 0 BDAERN O=c1ccc(NCc2ccsc2)n[nH]1 ZINC000306243087 359425996 /nfs/dbraw/zinc/42/59/96/359425996.db2.gz AIGVQZADYJJGTF-UHFFFAOYSA-N 0 0 207.258 1.444 10 0 BDAERN C[C@H]1SCCN(CC(F)(F)CN)[C@H]1C ZINC000306244594 359431525 /nfs/dbraw/zinc/43/15/25/359431525.db2.gz NBVDBPRWUUMJOM-JGVFFNPUSA-N 0 0 224.320 1.406 10 0 BDAERN COC[C@H](C)n1ccc(Br)n1 ZINC000306234614 359392243 /nfs/dbraw/zinc/39/22/43/359392243.db2.gz JWYDBOXPKDREFI-LURJTMIESA-N 0 0 219.082 1.853 10 0 BDAERN CC(C)[C@H](C)Nc1nnc(Cl)c(N)n1 ZINC000306248284 359442442 /nfs/dbraw/zinc/44/24/42/359442442.db2.gz QEBVCHMJOMJDOU-YFKPBYRVSA-N 0 0 215.688 1.564 10 0 BDAERN CNc1nc(Cl)c(Cl)c(N(C)C)n1 ZINC000306283680 359516845 /nfs/dbraw/zinc/51/68/45/359516845.db2.gz CIMKAUSHMRIHLW-UHFFFAOYSA-N 0 0 221.091 1.891 10 0 BDAERN CC[C@@]1(Nc2nc(N)ns2)CCOC1 ZINC000306308655 359589078 /nfs/dbraw/zinc/58/90/78/359589078.db2.gz KZDZKPMUIPLLGI-MRVPVSSYSA-N 0 0 214.294 1.101 10 0 BDAERN CCOC(=O)Cc1cc(F)c(N)cc1F ZINC000141238675 359590584 /nfs/dbraw/zinc/59/05/84/359590584.db2.gz CSSUUYMOBYYHOO-UHFFFAOYSA-N 0 0 215.199 1.653 10 0 BDAERN CCc1cc(C)sc1S(N)(=O)=O ZINC000306320946 359606157 /nfs/dbraw/zinc/60/61/57/359606157.db2.gz JDSOINUJHRGUGV-UHFFFAOYSA-N 0 0 205.304 1.266 10 0 BDAERN CCOC(=O)c1cncc(N)c1Br ZINC000306322202 359606902 /nfs/dbraw/zinc/60/69/02/359606902.db2.gz OKMHWURIDXLFKN-UHFFFAOYSA-N 0 0 245.076 1.603 10 0 BDAERN CC[S@](N)(=O)=Nc1cccc(O)c1 ZINC000404563321 359611574 /nfs/dbraw/zinc/61/15/74/359611574.db2.gz YFSXYGDGEGMTLC-CYBMUJFWSA-N 0 0 200.263 1.385 10 0 BDAERN O=C1OC[C@@H](SC[C@@H]2CCCO2)O1 ZINC000306329810 359611777 /nfs/dbraw/zinc/61/17/77/359611777.db2.gz ZZCWEIHQKGASCU-NKWVEPMBSA-N 0 0 204.247 1.392 10 0 BDAERN COC(=O)Cc1cc(N)ncc1Br ZINC000306332104 359633555 /nfs/dbraw/zinc/63/35/55/359633555.db2.gz QDCQGBFBYAVLDV-UHFFFAOYSA-N 0 0 245.076 1.142 10 0 BDAERN S=C1N=NC2S[C@@H]3CCCC3=NN12 ZINC000306342561 359662104 /nfs/dbraw/zinc/66/21/04/359662104.db2.gz MJBMLINKOASSDC-RXMQYKEDSA-N 0 0 212.303 1.429 10 0 BDAERN O[C@@H](Cc1cccs1)c1ccncn1 ZINC000069639107 359689138 /nfs/dbraw/zinc/68/91/38/359689138.db2.gz OTFLQIWXDAQQKV-JTQLQIEISA-N 0 0 206.270 1.814 10 0 BDAERN O=C([C@@H]1CSCCS1)N1CCSC1 ZINC000306362919 359697391 /nfs/dbraw/zinc/69/73/91/359697391.db2.gz VOXABGKSRDIPBZ-ZETCQYMHSA-N 0 0 235.399 1.368 10 0 BDAERN CO[C@@H](C(=O)NC[C@H](O)C(C)(C)C)C1CCC1 ZINC000612420924 359844049 /nfs/dbraw/zinc/84/40/49/359844049.db2.gz MCZOVMIYNYMOCI-WDEREUQCSA-N 0 0 243.347 1.325 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N(C)[C@H]2CCSC2)O1 ZINC000245851845 325530259 /nfs/dbraw/zinc/53/02/59/325530259.db2.gz BOZRPTFXYLKGGT-UTLUCORTSA-N 0 0 229.345 1.518 10 0 BDAERN Nc1cnc(N[C@H]2CCSC2)s1 ZINC000231344695 359858597 /nfs/dbraw/zinc/85/85/97/359858597.db2.gz VKFLSYDZRUYVES-YFKPBYRVSA-N 0 0 201.320 1.643 10 0 BDAERN Cc1nc(Cl)c(NC2CN(C)C2)nc1C ZINC000306449205 360016319 /nfs/dbraw/zinc/01/63/19/360016319.db2.gz ACATXQWBTYATAW-UHFFFAOYSA-N 0 0 226.711 1.473 10 0 BDAERN FCCNc1nc(Cl)nnc1Cl ZINC000306452960 360034255 /nfs/dbraw/zinc/03/42/55/360034255.db2.gz HSBPZOXYFHGKFO-UHFFFAOYSA-N 0 0 211.027 1.560 10 0 BDAERN CC(C)[C@@H](NN)c1ncncc1Br ZINC000306453409 360044382 /nfs/dbraw/zinc/04/43/82/360044382.db2.gz IZCLHJODUCPSCO-SSDOTTSWSA-N 0 0 245.124 1.400 10 0 BDAERN Cc1cnn(C)c1C(=O)[C@@H]1CCCC[NH2+]1 ZINC000306465573 360079106 /nfs/dbraw/zinc/07/91/06/360079106.db2.gz JRFLRJNPJRGQCX-VIFPVBQESA-N 0 0 207.277 1.053 10 0 BDAERN C[C@H](NC(=O)C(F)F)[C@H]1CCCCO1 ZINC000306468139 360080663 /nfs/dbraw/zinc/08/06/63/360080663.db2.gz NFQDOPJRUPCZNZ-NKWVEPMBSA-N 0 0 207.220 1.325 10 0 BDAERN CNC(=O)C[C@@H](C)Nc1ccnc(Cl)n1 ZINC000306481827 360143807 /nfs/dbraw/zinc/14/38/07/360143807.db2.gz DITJFCHNCFLOHO-ZCFIWIBFSA-N 0 0 228.683 1.067 10 0 BDAERN CC[C@H](CSC)N(C)C(=O)[C@H](C)COC ZINC000091148090 360106504 /nfs/dbraw/zinc/10/65/04/360106504.db2.gz IOWLSZGNAFOOMR-NXEZZACHSA-N 0 0 233.377 1.869 10 0 BDAERN C[C@@H](C(=O)[O-])[N@H+]1[C@H](C)CSC[C@@H]1C ZINC000306482824 360151149 /nfs/dbraw/zinc/15/11/49/360151149.db2.gz LBIMDMGFNGKRBY-RNJXMRFFSA-N 0 0 203.307 1.285 10 0 BDAERN O=C(Cc1sccc1Cl)[C@H]1COCCO1 ZINC000306475161 360113913 /nfs/dbraw/zinc/11/39/13/360113913.db2.gz WVPKBBDIZZWOFL-SECBINFHSA-N 0 0 246.715 1.929 10 0 BDAERN C[C@H](O)C(=O)Nc1csc(Cl)c1 ZINC000306479481 360119664 /nfs/dbraw/zinc/11/96/64/360119664.db2.gz DTRFFIUFQIFUNL-BYPYZUCNSA-N 0 0 205.666 1.721 10 0 BDAERN COc1ncc([C@@H](N)c2cnsn2)s1 ZINC000306496360 360224783 /nfs/dbraw/zinc/22/47/83/360224783.db2.gz XMEMOIASTDEGIR-LURJTMIESA-N 0 0 228.302 1.051 10 0 BDAERN OCc1cc(F)c(OC2CC2)c(F)c1 ZINC000306504442 360303283 /nfs/dbraw/zinc/30/32/83/360303283.db2.gz YZVVLNKXTMSPHG-UHFFFAOYSA-N 0 0 200.184 1.998 10 0 BDAERN Cc1cnn(-c2nc(Cl)ccc2N)c1 ZINC000228448200 360336940 /nfs/dbraw/zinc/33/69/40/360336940.db2.gz SZLNPOIZQVUBNU-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN C[C@H]1CSC[C@H]1Nc1ncns1 ZINC000306517548 360344239 /nfs/dbraw/zinc/34/42/39/360344239.db2.gz ANHZQUPOCKFWPX-NTSWFWBYSA-N 0 0 201.320 1.702 10 0 BDAERN O=[S@](Cc1cn[nH]c1)c1ccc(F)cc1 ZINC000306517383 360344307 /nfs/dbraw/zinc/34/43/07/360344307.db2.gz AGOBMVZHHHPLPZ-OAHLLOKOSA-N 0 0 224.260 1.857 10 0 BDAERN O=C(Nc1nsnc1Br)C1CC1 ZINC000306506601 360312831 /nfs/dbraw/zinc/31/28/31/360312831.db2.gz HCIVZALFDNECLB-UHFFFAOYSA-N 0 0 248.105 1.649 10 0 BDAERN O=C1NCCC[C@H]1Nc1ncnc2c1CCCC2 ZINC000094728053 360317133 /nfs/dbraw/zinc/31/71/33/360317133.db2.gz WSHDOWSWBUELEK-LLVKDONJSA-N 0 0 246.314 1.046 10 0 BDAERN Cn1ncc(-c2ccc(C=O)c(F)c2)n1 ZINC000306508316 360324990 /nfs/dbraw/zinc/32/49/90/360324990.db2.gz AJHNHZPOSXCUIK-UHFFFAOYSA-N 0 0 205.192 1.434 10 0 BDAERN CS[C@H]1CC[C@@H]1Nc1ncns1 ZINC000306508958 360324994 /nfs/dbraw/zinc/32/49/94/360324994.db2.gz AXSROPKYXWVGDU-WDSKDSINSA-N 0 0 201.320 1.844 10 0 BDAERN O=C(N[C@@H]1CNc2ccccc2C1)C(F)(F)F ZINC000306525185 360370333 /nfs/dbraw/zinc/37/03/33/360370333.db2.gz PIEGVWOWBTXKST-QMMMGPOBSA-N 0 0 244.216 1.702 10 0 BDAERN CC(C)c1nn(C)c(NCCF)c1N ZINC000306536014 360400116 /nfs/dbraw/zinc/40/01/16/360400116.db2.gz KFHQBBGXVXWRQQ-UHFFFAOYSA-N 0 0 200.261 1.507 10 0 BDAERN CO[C@H]1CCCN(C2=NC(=O)CS2)C1 ZINC000306530045 360376953 /nfs/dbraw/zinc/37/69/53/360376953.db2.gz CTQGOZRQWZSQLR-ZETCQYMHSA-N 0 0 214.290 1.464 10 0 BDAERN C[C@@H]1CCN(C2=NC(=O)CS2)C[C@@H]1C ZINC000306531272 360393394 /nfs/dbraw/zinc/39/33/94/360393394.db2.gz FLFCOSIBMZLKLD-SFYZADRCSA-N 0 0 212.318 1.594 10 0 BDAERN CC(=O)[C@@H](C)NC(=O)c1cncc(Cl)c1 ZINC000306520798 360357314 /nfs/dbraw/zinc/35/73/14/360357314.db2.gz FGWNTISJVGABRU-ZCFIWIBFSA-N 0 0 226.663 1.442 10 0 BDAERN O=[S@@](C[C@H]1CO1)c1ccccc1Cl ZINC000228456643 360358843 /nfs/dbraw/zinc/35/88/43/360358843.db2.gz YABOWFLIAICKQG-UHLUBPPHSA-N 0 0 216.689 1.846 10 0 BDAERN C[C@@H]1COCC[C@@]12CC[C@@](C)(CO)O2 ZINC000306561747 360438990 /nfs/dbraw/zinc/43/89/90/360438990.db2.gz NTBNIGLPROKKAO-VWYCJHECSA-N 0 0 200.278 1.343 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cccnc1 ZINC000614139851 363731172 /nfs/dbraw/zinc/73/11/72/363731172.db2.gz FXOHNRDLOHFIIU-GHMZBOCLSA-N 0 0 220.272 1.115 10 0 BDAERN Cc1ccc(O)c(C(=O)N[C@H]2CCC[C@@H](O)C2)c1 ZINC000614138335 363731550 /nfs/dbraw/zinc/73/15/50/363731550.db2.gz AJIUALVGBAZVSV-WDEREUQCSA-N 0 0 249.310 1.734 10 0 BDAERN Cn1cccc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000614138889 363731609 /nfs/dbraw/zinc/73/16/09/363731609.db2.gz DDIJBXJOAVSEQO-UWVGGRQHSA-N 0 0 222.288 1.058 10 0 BDAERN Cc1ccc(C(=O)N[C@H]2CCC[C@@H](O)C2)c(O)c1 ZINC000614139522 363731612 /nfs/dbraw/zinc/73/16/12/363731612.db2.gz FHGUAUDPNRSQRU-WDEREUQCSA-N 0 0 249.310 1.734 10 0 BDAERN Cc1nnc(N[C@@H](C)c2ncon2)s1 ZINC000306567196 360447393 /nfs/dbraw/zinc/44/73/93/360447393.db2.gz GSIJZOHWZHTHAZ-BYPYZUCNSA-N 0 0 211.250 1.403 10 0 BDAERN C[C@H](C[N@@H+]1CCSC[C@H]1C)C(=O)[O-] ZINC000069761114 360409290 /nfs/dbraw/zinc/40/92/90/360409290.db2.gz XOKRZPMDIAKLQQ-HTQZYQBOSA-N 0 0 203.307 1.144 10 0 BDAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ccccn1 ZINC000614146419 363734849 /nfs/dbraw/zinc/73/48/49/363734849.db2.gz ZWWSUJPGPAOAMW-UWVGGRQHSA-N 0 0 220.272 1.115 10 0 BDAERN C[S@](=O)c1ccc(NC2CSC2)cc1 ZINC000306544119 360413270 /nfs/dbraw/zinc/41/32/70/360413270.db2.gz UJGFHBISPDTWHD-AWEZNQCLSA-N 0 0 227.354 1.951 10 0 BDAERN CC1=CC(=O)N([C@H]2CS[C@H](C)C2)C1=O ZINC000306581017 360479021 /nfs/dbraw/zinc/47/90/21/360479021.db2.gz OJMRJSNHSRETLN-HTQZYQBOSA-N 0 0 211.286 1.196 10 0 BDAERN NC(=O)c1ccc(O)c(OCC2CC2)c1 ZINC000095722873 181301264 /nfs/dbraw/zinc/30/12/64/181301264.db2.gz RBAZKPFZOSLRBW-UHFFFAOYSA-N 0 0 207.229 1.280 10 0 BDAERN CSC[C@@H](C)c1nn(C)c(=S)[nH]1 ZINC000300780076 360490346 /nfs/dbraw/zinc/49/03/46/360490346.db2.gz UQSHRCJWRBMCJQ-RXMQYKEDSA-N 0 0 203.336 1.570 10 0 BDAERN COc1cc(NC/C=C/Cl)nn1C ZINC000300779448 360490428 /nfs/dbraw/zinc/49/04/28/360490428.db2.gz PNUIOUWWYVGXQH-ONEGZZNKSA-N 0 0 201.657 1.593 10 0 BDAERN Cc1nc([C@@H]2CCCS2)ncc1CO ZINC000300754274 360455064 /nfs/dbraw/zinc/45/50/64/360455064.db2.gz SWEPSVDCWVIQAY-VIFPVBQESA-N 0 0 210.302 1.845 10 0 BDAERN Nc1nc(I)ccc1F ZINC000306598893 360520032 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COc1nc(N(C)[C@H]2CCSC2)ccc1N ZINC000037174383 175392668 /nfs/dbraw/zinc/39/26/68/175392668.db2.gz QCLHSZPEBWKDQK-QMMMGPOBSA-N 0 0 239.344 1.614 10 0 BDAERN COc1nc(N(C)Cc2ccncc2)ccc1N ZINC000036776239 175392792 /nfs/dbraw/zinc/39/27/92/175392792.db2.gz HARZMVLOWOIWDO-UHFFFAOYSA-N 0 0 244.298 1.704 10 0 BDAERN COc1nc(Cl)nc(NCC(C)C)n1 ZINC000061513871 175392814 /nfs/dbraw/zinc/39/28/14/175392814.db2.gz CWNVHDINPFRBHS-UHFFFAOYSA-N 0 0 216.672 1.602 10 0 BDAERN COc1nc(Nc2cccc(N)c2)nc(OC)n1 ZINC000061450790 175396147 /nfs/dbraw/zinc/39/61/47/175396147.db2.gz JRTGZHYXYNQIFU-UHFFFAOYSA-N 0 0 247.258 1.215 10 0 BDAERN COc1nc2ccccc2nc1N1CC[C@H](O)C1 ZINC000095076536 175397308 /nfs/dbraw/zinc/39/73/08/175397308.db2.gz CXNDIBTVGLWIKC-VIFPVBQESA-N 0 0 245.282 1.209 10 0 BDAERN COc1ncccc1NCC1CCOCC1 ZINC000052177741 175410208 /nfs/dbraw/zinc/41/02/08/175410208.db2.gz QYAIQHGZKWMBJI-UHFFFAOYSA-N 0 0 222.288 1.929 10 0 BDAERN CS(=O)(=O)c1cccc2c1NCCC2 ZINC000095883715 175439737 /nfs/dbraw/zinc/43/97/37/175439737.db2.gz UXBQXYDFBJLOBB-UHFFFAOYSA-N 0 0 211.286 1.448 10 0 BDAERN CSCC[C@@H](CO)Nc1ncncc1Cl ZINC000302639970 175503072 /nfs/dbraw/zinc/50/30/72/175503072.db2.gz KZBRUFDUXIYAIS-ZETCQYMHSA-N 0 0 247.751 1.656 10 0 BDAERN CSCC[C@H]([NH2+]CC1CC1)C(=O)[O-] ZINC000037967563 175507503 /nfs/dbraw/zinc/50/75/03/175507503.db2.gz YISNXLXNXGAVHD-QMMMGPOBSA-N 0 0 203.307 1.192 10 0 BDAERN CSc1nc(SC)c2nccn2n1 ZINC000039169558 175589499 /nfs/dbraw/zinc/58/94/99/175589499.db2.gz WPAPMTKHFRWOPG-UHFFFAOYSA-N 0 0 212.303 1.568 10 0 BDAERN C[C@@H](C(=O)Nc1ccccc1N)n1cncn1 ZINC000022170136 175621700 /nfs/dbraw/zinc/62/17/00/175621700.db2.gz QJKPOQGZVAMZFF-QMMMGPOBSA-N 0 0 231.259 1.060 10 0 BDAERN C[C@@H](CC1CC1)NC(=O)CNC(=O)C(C)(C)C ZINC000112691782 175655275 /nfs/dbraw/zinc/65/52/75/175655275.db2.gz HCNNANLXNQKHQF-VIFPVBQESA-N 0 0 240.347 1.454 10 0 BDAERN C[C@@H](Nc1ccc(N)c2nonc21)[C@H]1CCCO1 ZINC000035734527 175931507 /nfs/dbraw/zinc/93/15/07/175931507.db2.gz BYNSHGXFTBMQCW-GMSGAONNSA-N 0 0 248.286 1.784 10 0 BDAERN C[C@@H](Nc1ccc(N)c2nonc21)[C@@H]1CCCO1 ZINC000035734525 175931782 /nfs/dbraw/zinc/93/17/82/175931782.db2.gz BYNSHGXFTBMQCW-XCBNKYQSSA-N 0 0 248.286 1.784 10 0 BDAERN C[C@@H](O)CN(C)C(=O)c1ccc(N)cc1Cl ZINC000051816848 175964134 /nfs/dbraw/zinc/96/41/34/175964134.db2.gz SSLUHDKBWVOHQQ-SSDOTTSWSA-N 0 0 242.706 1.375 10 0 BDAERN C[C@@H](O)CSc1ccc(F)cc1N ZINC000037688096 175986702 /nfs/dbraw/zinc/98/67/02/175986702.db2.gz RKYWHSRRKWJJGO-ZCFIWIBFSA-N 0 0 201.266 1.881 10 0 BDAERN C[C@@H](O)[C@H](N)c1nc2cc(Cl)ccc2o1 ZINC000020376178 175995669 /nfs/dbraw/zinc/99/56/69/175995669.db2.gz ATROWDVMOCZTCT-ANLVUFKYSA-N 0 0 226.663 1.862 10 0 BDAERN C[C@@H](O)c1ccccc1NC(=O)c1cnccn1 ZINC000049549769 176000306 /nfs/dbraw/zinc/00/03/06/176000306.db2.gz OBLCFBNRRMWGMG-SECBINFHSA-N 0 0 243.266 1.782 10 0 BDAERN C[C@@H](O)c1nc2cc(N)ccc2n1[C@H](C)CO ZINC000063221104 176000791 /nfs/dbraw/zinc/00/07/91/176000791.db2.gz QSBSNVDJJZXHKL-HTQZYQBOSA-N 0 0 235.287 1.225 10 0 BDAERN C[C@@H](Oc1ccccc1N)C(=O)N(C)C ZINC000037985393 176006489 /nfs/dbraw/zinc/00/64/89/176006489.db2.gz ZBKIPFFCZYZURR-MRVPVSSYSA-N 0 0 208.261 1.124 10 0 BDAERN C[C@@H](c1cccc(O)c1)[C@](C)([NH3+])C(=O)[O-] ZINC000075617591 176019117 /nfs/dbraw/zinc/01/91/17/176019117.db2.gz XUJPTUAYQSSTDQ-CPCISQLKSA-N 0 0 209.245 1.298 10 0 BDAERN C[C@@H](c1ccccc1N)N1CCCNC1=O ZINC000043323219 176025209 /nfs/dbraw/zinc/02/52/09/176025209.db2.gz LXLJJLGMEDBJBK-VIFPVBQESA-N 0 0 219.288 1.745 10 0 BDAERN C[C@@H]1CC(C)(C)C[C@]([NH3+])(c2nnn[n-]2)C1 ZINC000040397318 176052794 /nfs/dbraw/zinc/05/27/94/176052794.db2.gz SNBMDSVQZHWTKZ-XCBNKYQSSA-N 0 0 209.297 1.200 10 0 BDAERN C[C@@H]1CCCC[C@H]1n1nnnc1CNC1CC1 ZINC000054745953 176090611 /nfs/dbraw/zinc/09/06/11/176090611.db2.gz KRSGHRHUYAYMRB-MWLCHTKSSA-N 0 0 235.335 1.676 10 0 BDAERN C[C@@H]1CCCN1C(=O)c1cc(N)cn1C ZINC000037909659 176107012 /nfs/dbraw/zinc/10/70/12/176107012.db2.gz TWHPKOPYTDVZEH-MRVPVSSYSA-N 0 0 207.277 1.232 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000300215098 176125831 /nfs/dbraw/zinc/12/58/31/176125831.db2.gz JGIKBVAGGOOSGK-NOOOWODRSA-N 0 0 225.332 1.700 10 0 BDAERN C[C@@H]1CCC[C@@](CO)(NC(=O)[C@@H]2CCCO2)C1 ZINC000053104953 176133483 /nfs/dbraw/zinc/13/34/83/176133483.db2.gz IITTWPIKOSWUCL-NTZNESFSSA-N 0 0 241.331 1.223 10 0 BDAERN C[C@@H]1CCC[C@H](NC(=O)c2ccc(N)nn2)[C@@H]1C ZINC000050698558 176142156 /nfs/dbraw/zinc/14/21/56/176142156.db2.gz QACMMBSAKYCASV-BBBLOLIVSA-N 0 0 248.330 1.613 10 0 BDAERN C[C@@H]1CCC[C@](NCC(F)(F)F)(C(N)=O)C1 ZINC000037971359 176152146 /nfs/dbraw/zinc/15/21/46/176152146.db2.gz ZTMIHTNUJVCTDS-VXNVDRBHSA-N 0 0 238.253 1.573 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)Nc1cccc(O)c1 ZINC000119647550 176192162 /nfs/dbraw/zinc/19/21/62/176192162.db2.gz UUMYUDCSEDHQFN-KCJUWKMLSA-N 0 0 221.256 1.756 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H](CO)CC2)O1 ZINC000356041391 176194250 /nfs/dbraw/zinc/19/42/50/176194250.db2.gz GAKRHVWAQHHFSN-WOPDTQHZSA-N 0 0 241.331 1.175 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)NC[C@]2(C)CCCO2)O1 ZINC000121657642 176220810 /nfs/dbraw/zinc/22/08/10/176220810.db2.gz CNYFVANDQCSOQD-FOGDFJRCSA-N 0 0 227.304 1.239 10 0 BDAERN C[C@@H]1CN(C(=O)Cc2cncs2)C[C@@H](C)O1 ZINC000187322530 176249747 /nfs/dbraw/zinc/24/97/47/176249747.db2.gz YOXVSYQBUSGHQD-RKDXNWHRSA-N 0 0 240.328 1.321 10 0 BDAERN C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CO ZINC000035570901 176254153 /nfs/dbraw/zinc/25/41/53/176254153.db2.gz MRQXTCAWNGPCMI-DGCLKSJQSA-N 0 0 249.310 1.883 10 0 BDAERN C[C@@H]1CN(C(=O)c2cscn2)C[C@@H](C)O1 ZINC000062658221 176265734 /nfs/dbraw/zinc/26/57/34/176265734.db2.gz NGASLJWTGCQXNK-HTQZYQBOSA-N 0 0 226.301 1.393 10 0 BDAERN C[C@@H]1CN(c2ccc(N)nc2)C[C@@H](C)O1 ZINC000019868092 176319371 /nfs/dbraw/zinc/31/93/71/176319371.db2.gz HJSSTXGDOIYXFL-RKDXNWHRSA-N 0 0 207.277 1.277 10 0 BDAERN C[C@@H]1CNC(=O)c2[nH]c3ccc(O)cc3c21 ZINC000028901799 176324928 /nfs/dbraw/zinc/32/49/28/176324928.db2.gz BPJWJZKAWLBTSZ-ZCFIWIBFSA-N 0 0 216.240 1.720 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1Cc1nccn1C(F)F ZINC000077367319 176346631 /nfs/dbraw/zinc/34/66/31/176346631.db2.gz KTWBTFLTERERNX-RKDXNWHRSA-N 0 0 245.273 1.887 10 0 BDAERN C[C@@H]1CSc2nnc(C(F)(F)F)n2N1 ZINC000036150425 176357152 /nfs/dbraw/zinc/35/71/52/176357152.db2.gz VDEVOLLONQMPOA-GSVOUGTGSA-N 0 0 224.211 1.335 10 0 BDAERN C[C@@H]1C[C@@H](O)CN1C(=O)N(C)C1CCCCC1 ZINC000336509274 176381735 /nfs/dbraw/zinc/38/17/35/176381735.db2.gz JZEYPWHEVBHZCO-ZYHUDNBSSA-N 0 0 240.347 1.826 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)/C=C/c1cccc(O)c1 ZINC000183555341 176398965 /nfs/dbraw/zinc/39/89/65/176398965.db2.gz DJUUQZVPJSCLGN-PBXKEAHJSA-N 0 0 217.268 1.930 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)CCOc1ccc(C=O)cc1 ZINC000109271356 176399608 /nfs/dbraw/zinc/39/96/08/176399608.db2.gz KTPMJYMCYMYWNO-MFKMUULPSA-N 0 0 247.294 1.793 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)Cc1ccc2c(c1)NC(=O)C2 ZINC000184240619 176399711 /nfs/dbraw/zinc/39/97/11/176399711.db2.gz CIZDIPRMNGCLAB-KCJUWKMLSA-N 0 0 244.294 1.248 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)C[C@H]1OC(=O)c2ccccc21 ZINC000171068869 176399725 /nfs/dbraw/zinc/39/97/25/176399725.db2.gz CSZRGYBURMWFKB-JFUSQASVSA-N 0 0 245.278 1.813 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1ccnc2c1cnn2C ZINC000287806904 176406326 /nfs/dbraw/zinc/40/63/26/176406326.db2.gz JNXSUNNTLQDVJS-XCBNKYQSSA-N 0 0 202.261 1.789 10 0 BDAERN C[C@@H]1Cc2ccccc2N1C[C@]1(CO)CCOC1 ZINC000051292194 176451518 /nfs/dbraw/zinc/45/15/18/176451518.db2.gz CTCDTQBYGSDFNT-DOMZBBRYSA-N 0 0 247.338 1.837 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1ccncc1 ZINC000191290129 176463595 /nfs/dbraw/zinc/46/35/95/176463595.db2.gz RBSTYSQYTRLVOK-ONGXEEELSA-N 0 0 220.272 1.835 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@H]1C=CCCC1 ZINC000132432909 176470872 /nfs/dbraw/zinc/47/08/72/176470872.db2.gz QMNMNSZQSRALCL-DCAQKATOSA-N 0 0 224.304 1.572 10 0 BDAERN C[C@@H]1OCC[C@@H]1NS(=O)(=O)CCC(C)(C)C ZINC000121388233 176473252 /nfs/dbraw/zinc/47/32/52/176473252.db2.gz OCTJEZXXMSECST-UWVGGRQHSA-N 0 0 249.376 1.519 10 0 BDAERN C[C@@H]1[C@H](O)CCCN1C(=O)N1CCSCC1 ZINC000336295651 176503089 /nfs/dbraw/zinc/50/30/89/176503089.db2.gz CGUIDTXTCXWHOH-NXEZZACHSA-N 0 0 244.360 1.000 10 0 BDAERN C[C@@]([NH3+])(C/C=C/c1ccccc1)C(=O)[O-] ZINC000138832304 176511125 /nfs/dbraw/zinc/51/11/25/176511125.db2.gz VJLZBYWDRUHJMS-FZKGZDJFSA-N 0 0 205.257 1.892 10 0 BDAERN C[C@@]([NH3+])(CC(=O)[O-])c1ccc2c(c1)OCCO2 ZINC000057954831 176511190 /nfs/dbraw/zinc/51/11/90/176511190.db2.gz XZONNVCGKNUFHN-GFCCVEGCSA-N 0 0 237.255 1.106 10 0 BDAERN C[C@@]1(O)C[C@H](Nc2cnc3c(n2)CCCC3)C1 ZINC000333573080 176545856 /nfs/dbraw/zinc/54/58/56/176545856.db2.gz SGIWPQOVEJEPNP-SWZMTVOYSA-N 0 0 233.315 1.681 10 0 BDAERN C[C@H](CC1CC1)NC(=O)c1cccc(=O)[nH]1 ZINC000235427214 176612853 /nfs/dbraw/zinc/61/28/53/176612853.db2.gz GYUZPCVLZKTVJG-MRVPVSSYSA-N 0 0 220.272 1.293 10 0 BDAERN C[C@H](CNC(=O)OCCO)c1ccccc1 ZINC000002037677 176674649 /nfs/dbraw/zinc/67/46/49/176674649.db2.gz ICWSHDGEMYAGOW-SNVBAGLBSA-N 0 0 223.272 1.509 10 0 BDAERN C[C@H]([NH3+])c1cc(F)cc(F)c1C(=O)[O-] ZINC000075927674 176774649 /nfs/dbraw/zinc/77/46/49/176774649.db2.gz STIJALCCTBYTEY-BYPYZUCNSA-N 0 0 201.172 1.683 10 0 BDAERN C[C@H](N)c1nn2c(nnc2-c2ccccc2)s1 ZINC000032102165 176782100 /nfs/dbraw/zinc/78/21/00/176782100.db2.gz HNDDZRSLSJWIPY-ZETCQYMHSA-N 0 0 245.311 1.873 10 0 BDAERN C[C@H](NC(=O)/C=C/c1ccncn1)[C@H]1CCCO1 ZINC000181878905 176784938 /nfs/dbraw/zinc/78/49/38/176784938.db2.gz FTHGBLZSKZIZDG-KOBKQOIESA-N 0 0 247.298 1.174 10 0 BDAERN C[C@H](NC(=O)NC1CC1)c1ccccc1N ZINC000054456732 176799974 /nfs/dbraw/zinc/79/99/74/176799974.db2.gz XRKNRJKQNKEZLU-QMMMGPOBSA-N 0 0 219.288 1.791 10 0 BDAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)C1CCCCC1 ZINC000116291294 176814165 /nfs/dbraw/zinc/81/41/65/176814165.db2.gz DJZCFIBXKIETGW-GXSJLCMTSA-N 0 0 238.331 1.208 10 0 BDAERN C[C@H](Nc1c(N)cccc1Cl)C(=O)N(C)C ZINC000042561989 176931431 /nfs/dbraw/zinc/93/14/31/176931431.db2.gz QQWJMWLMWKZMNT-ZETCQYMHSA-N 0 0 241.722 1.811 10 0 BDAERN C[C@H](Nc1ccc(N)cc1Cl)C(=O)N(C)C ZINC000049096587 176933438 /nfs/dbraw/zinc/93/34/38/176933438.db2.gz GACUMIFKAJIVNA-ZETCQYMHSA-N 0 0 241.722 1.811 10 0 BDAERN C[C@H](Nc1ncccn1)c1nnc2n1CCCC2 ZINC000131193857 176940411 /nfs/dbraw/zinc/94/04/11/176940411.db2.gz WGVBOIDJKUQTPH-VIFPVBQESA-N 0 0 244.302 1.578 10 0 BDAERN C[C@@H](NC(=O)c1ccc(Cl)o1)[C@H](C)O ZINC000306848691 177004007 /nfs/dbraw/zinc/00/40/07/177004007.db2.gz MXSKWCNNKRNZET-RITPCOANSA-N 0 0 217.652 1.432 10 0 BDAERN C[C@@H](NC(=O)c1ccc(F)cc1)[C@H](C)O ZINC000307245806 177004086 /nfs/dbraw/zinc/00/40/86/177004086.db2.gz WNPPQLRMZGHLDL-SFYZADRCSA-N 0 0 211.236 1.325 10 0 BDAERN C[C@@H](NC(=O)c1sccc1F)[C@H](C)O ZINC000306883848 177005084 /nfs/dbraw/zinc/00/50/84/177005084.db2.gz PMCBRCWCCXKLLQ-RITPCOANSA-N 0 0 217.265 1.386 10 0 BDAERN C[C@@H](Nc1ncccc1Cl)[C@H](C)O ZINC000307639595 177005815 /nfs/dbraw/zinc/00/58/15/177005815.db2.gz FVBNEBZDGQMRBF-RQJHMYQMSA-N 0 0 200.669 1.916 10 0 BDAERN C[C@H](O)[C@H](C)Nc1ncc(Cl)cn1 ZINC000306226588 177012302 /nfs/dbraw/zinc/01/23/02/177012302.db2.gz WBKPGBCGCVLRQR-WDSKDSINSA-N 0 0 201.657 1.311 10 0 BDAERN C[C@H](O)c1c(F)cccc1N1CCC[C@@H]1CO ZINC000042433128 177015880 /nfs/dbraw/zinc/01/58/80/177015880.db2.gz LOUDOPFGJDQHAH-VHSXEESVSA-N 0 0 239.290 1.840 10 0 BDAERN C[C@H](O)c1cc2cccc3c2n(c1=O)CC3 ZINC000040165799 177016513 /nfs/dbraw/zinc/01/65/13/177016513.db2.gz ZJYJLLOEOJCOCD-QMMMGPOBSA-N 0 0 215.252 1.611 10 0 BDAERN C[C@H](O)c1cc2ccccc2n(C)c1=O ZINC000040165791 177016582 /nfs/dbraw/zinc/01/65/82/177016582.db2.gz AYGOVIZLMMBTIK-QMMMGPOBSA-N 0 0 203.241 1.592 10 0 BDAERN C[C@H](Oc1ccc2cccnc2c1)C(N)=O ZINC000082787397 177023242 /nfs/dbraw/zinc/02/32/42/177023242.db2.gz IMKXZCZIJOBPNK-QMMMGPOBSA-N 0 0 216.240 1.487 10 0 BDAERN C[C@H]([NH3+])c1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000043623847 177023862 /nfs/dbraw/zinc/02/38/62/177023862.db2.gz XWDVSDVXBGONMN-YUMQZZPRSA-N 0 0 209.245 1.558 10 0 BDAERN C[C@H](Sc1nnc(-c2ccco2)o1)C(N)=O ZINC000003392628 177029795 /nfs/dbraw/zinc/02/97/95/177029795.db2.gz VPGFKIKFIILBKF-YFKPBYRVSA-N 0 0 239.256 1.296 10 0 BDAERN C[C@H](c1ccccc1)N1CCO[C@H](CO)C1 ZINC000086831565 177040388 /nfs/dbraw/zinc/04/03/88/177040388.db2.gz RJQHGUCFGFDJJY-YPMHNXCESA-N 0 0 221.300 1.441 10 0 BDAERN C[C@H](c1ccccn1)S(=O)(=O)NC1CC1 ZINC000095088643 177044089 /nfs/dbraw/zinc/04/40/89/177044089.db2.gz BREAJOPELFTICA-MRVPVSSYSA-N 0 0 226.301 1.224 10 0 BDAERN C[C@H](c1cncc(F)c1)N1C(=O)NC2(CC2)C1=O ZINC000330362246 177050963 /nfs/dbraw/zinc/05/09/63/177050963.db2.gz ZHNAMORWUMGNPZ-SSDOTTSWSA-N 0 0 249.245 1.571 10 0 BDAERN C[C@H]1CC(=O)N(c2ccc(O)cc2)C1=O ZINC000038051979 177062746 /nfs/dbraw/zinc/06/27/46/177062746.db2.gz LVWBWWRPJVCIDX-ZETCQYMHSA-N 0 0 205.213 1.292 10 0 BDAERN C[C@H]1CCCCN1C(=O)c1csc(N)n1 ZINC000055176915 177073952 /nfs/dbraw/zinc/07/39/52/177073952.db2.gz WLBXCYPTVZHTMP-ZETCQYMHSA-N 0 0 225.317 1.740 10 0 BDAERN C[C@@H]1[C@@H](C)CCCN1C(=O)Cn1cc(N)cn1 ZINC000050563027 177092574 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/nfs/dbraw/zinc/34/09/92/177340992.db2.gz NDWJJVHRIYCHIE-YUMQZZPRSA-N 0 0 248.282 1.635 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)Cc1ccc(O)cc1 ZINC000133604243 177347201 /nfs/dbraw/zinc/34/72/01/177347201.db2.gz QOGHQDVCSGOJKQ-KWQFWETISA-N 0 0 205.257 1.459 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cc(N)ccc1N(C)C ZINC000052268640 177347847 /nfs/dbraw/zinc/34/78/47/177347847.db2.gz BCZJUAZSSNDDOC-KWQFWETISA-N 0 0 233.315 1.473 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cc(F)cc2[nH]cnc21 ZINC000075512061 177348310 /nfs/dbraw/zinc/34/83/10/177348310.db2.gz YBEPJEBQQAZHNS-RCOVLWMOSA-N 0 0 233.246 1.840 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1ccc2c(c1)OCO2 ZINC000075528561 177349162 /nfs/dbraw/zinc/34/91/62/177349162.db2.gz LDOKEXOYKAJYOF-CBAPKCEASA-N 0 0 219.240 1.554 10 0 BDAERN C[C@H]1C[C@@H]1NC1=NS(=O)(=O)c2ccccc21 ZINC000052291922 177350038 /nfs/dbraw/zinc/35/00/38/177350038.db2.gz MRIAGJWMKGPCBV-CBAPKCEASA-N 0 0 236.296 1.134 10 0 BDAERN C[C@H]1C[C@@H]1NS(=O)(=O)Cc1cccc(N)c1 ZINC000052272101 177350293 /nfs/dbraw/zinc/35/02/93/177350293.db2.gz RNWDQAMPIOGGLT-KWQFWETISA-N 0 0 240.328 1.097 10 0 BDAERN C[C@H]1C[C@@H]1Nc1ncnc2c1cnn2C ZINC000052291965 177350750 /nfs/dbraw/zinc/35/07/50/177350750.db2.gz VDSGXHGHWMNHDS-XPUUQOCRSA-N 0 0 203.249 1.184 10 0 BDAERN C[C@H]1C[C@H]1N=c1[nH]c2c(cccc2F)n1C ZINC000336775975 177382875 /nfs/dbraw/zinc/38/28/75/177382875.db2.gz DGKYUBRJNSHPMP-IONNQARKSA-N 0 0 219.263 1.955 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)Nc1ccncc1F ZINC000184203188 177384204 /nfs/dbraw/zinc/38/42/04/177384204.db2.gz CBXXWFCGRFGIDT-IMTBSYHQSA-N 0 0 209.224 1.751 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cccc(-n2cncn2)c1 ZINC000115360731 177384600 /nfs/dbraw/zinc/38/46/00/177384600.db2.gz SQEIZJQHUSDPLJ-JOYOIKCWSA-N 0 0 242.282 1.406 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cc(-n2cccn2)ccn1 ZINC000134786653 177384622 /nfs/dbraw/zinc/38/46/22/177384622.db2.gz CYFJIQRPZADPPW-GXSJLCMTSA-N 0 0 242.282 1.406 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1ccc(N(C)C)nc1 ZINC000171053156 177384805 /nfs/dbraw/zinc/38/48/05/177384805.db2.gz CDQDANBXBCVTIE-WCBMZHEXSA-N 0 0 219.288 1.286 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1ccc[nH]c1=S ZINC000076000889 177385716 /nfs/dbraw/zinc/38/57/16/177385716.db2.gz XNPHLZZAIKHKRI-POYBYMJQSA-N 0 0 208.286 1.509 10 0 BDAERN C[C@H]1NC(=O)CC[C@@H]1Nc1ncccc1Cl ZINC000281710739 177393148 /nfs/dbraw/zinc/39/31/48/177393148.db2.gz UNWUIOFLJYNDHK-APPZFPTMSA-N 0 0 239.706 1.814 10 0 BDAERN C[C@H]1OCCC[C@H]1C(=O)Nc1cnns1 ZINC000191427651 177397750 /nfs/dbraw/zinc/39/77/50/177397750.db2.gz QSBQBKHNGZNFNT-RNFRBKRXSA-N 0 0 227.289 1.292 10 0 BDAERN C[C@@H]1CCN(S(=O)(=O)NC2CCCC2)[C@H]1C ZINC000335723681 177428228 /nfs/dbraw/zinc/42/82/28/177428228.db2.gz KWLXWOBMNCQYKD-ZJUUUORDSA-N 0 0 246.376 1.494 10 0 BDAERN C[C@@H]1CN(S(=O)(=O)CC(F)(F)F)[C@H]1C ZINC000336300303 177431229 /nfs/dbraw/zinc/43/12/29/177431229.db2.gz JSRAGZPXKDTGDW-RITPCOANSA-N 0 0 231.239 1.219 10 0 BDAERN C[C@]1(O)CCN(C(=O)N2CCc3ccccc32)C1 ZINC000267546835 177473729 /nfs/dbraw/zinc/47/37/29/177473729.db2.gz BSTVXWMQZPHHPP-AWEZNQCLSA-N 0 0 246.310 1.626 10 0 BDAERN Cc1[nH]ccc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000129997905 177525490 /nfs/dbraw/zinc/52/54/90/177525490.db2.gz VTEKTTJJOYKGLT-CMPLNLGQSA-N 0 0 236.315 1.604 10 0 BDAERN O[C@@H]1CCC[C@@H](CN2CCC(F)(F)C2)C1 ZINC000313249371 487638997 /nfs/dbraw/zinc/63/89/97/487638997.db2.gz IGEZGGYQJIWARP-NXEZZACHSA-N 0 0 219.275 1.879 10 0 BDAERN Cc1c(N)cc(C(=O)N2CCCC2)cc1F ZINC000037483966 177609676 /nfs/dbraw/zinc/60/96/76/177609676.db2.gz SQNPTVBWFJHARB-UHFFFAOYSA-N 0 0 222.263 1.952 10 0 BDAERN Cc1c(N)cccc1S(=O)(=O)N1CCCC1 ZINC000020562825 177615418 /nfs/dbraw/zinc/61/54/18/177615418.db2.gz NRGWZKMEFYWRGX-UHFFFAOYSA-N 0 0 240.328 1.362 10 0 BDAERN Cc1c(N)cccc1OCC(=O)NC1CC1 ZINC000035283197 177615550 /nfs/dbraw/zinc/61/55/50/177615550.db2.gz HAMIYBCOXUITEH-UHFFFAOYSA-N 0 0 220.272 1.235 10 0 BDAERN Cc1ccc(C)c(CN2CCOC[C@@H]2CO)c1 ZINC000168831496 487647036 /nfs/dbraw/zinc/64/70/36/487647036.db2.gz AROUAKNICVAOGY-AWEZNQCLSA-N 0 0 235.327 1.497 10 0 BDAERN Cc1cnc(N2C[C@@H](C)C[C@H](O)C2)nc1C ZINC000401963640 226363852 /nfs/dbraw/zinc/36/38/52/226363852.db2.gz QWLFKHMMISXPKR-KWQFWETISA-N 0 0 221.304 1.301 10 0 BDAERN CCC[C@H](C)NC(=O)N1CC[C@@H](CCO)C1 ZINC000674970933 487662486 /nfs/dbraw/zinc/66/24/86/487662486.db2.gz CEOWVCPWQOJBFP-QWRGUYRKSA-N 0 0 228.336 1.589 10 0 BDAERN OC[C@@H]1C[C@H]1Nc1ncnc2sccc21 ZINC000378793743 487669893 /nfs/dbraw/zinc/66/98/93/487669893.db2.gz PCLHVMXJRTTZNL-POYBYMJQSA-N 0 0 221.285 1.484 10 0 BDAERN CCn1nc(C)cc1C1N=NC(=S)N1C ZINC000000121158 229335601 /nfs/dbraw/zinc/33/56/01/229335601.db2.gz IRFLORFRHKELFL-UHFFFAOYSA-N 0 0 223.305 1.296 10 0 BDAERN C[C@@H](NC(=O)c1cnc(N)cn1)C1CCCC1 ZINC000228573426 487678901 /nfs/dbraw/zinc/67/89/01/487678901.db2.gz SVJDWCWACBTPPE-MRVPVSSYSA-N 0 0 234.303 1.367 10 0 BDAERN CC(C)[C@@H](C)NC(=O)c1ccc(O)cc1O ZINC000192903396 487683013 /nfs/dbraw/zinc/68/30/13/487683013.db2.gz BFQRLYVKWMDNHM-MRVPVSSYSA-N 0 0 223.272 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/nfs/dbraw/zinc/50/38/37/582503837.db2.gz OBYCEDCQCWRDGV-MRVPVSSYSA-N 0 0 212.318 1.744 10 0 BDAERN C[C@@H]1C[C@H]1C1N=NC(=S)N1CCF ZINC000757132525 582507222 /nfs/dbraw/zinc/50/72/22/582507222.db2.gz PZPLUXLMTGQHDI-PHDIDXHHSA-N 0 0 201.270 1.660 10 0 BDAERN CO[C@H](C)C1N=NC(=S)N1CCF ZINC000757132972 582509123 /nfs/dbraw/zinc/50/91/23/582509123.db2.gz RRTOWGYUXWDQGY-RXMQYKEDSA-N 0 0 205.258 1.244 10 0 BDAERN COCC[C@H](O)c1nc(C)c(C)s1 ZINC000757133463 582509865 /nfs/dbraw/zinc/50/98/65/582509865.db2.gz VYPPQTTYMQVLCJ-QMMMGPOBSA-N 0 0 201.291 1.830 10 0 BDAERN CC1(C2N=NC(=S)N2CCF)CC1 ZINC000757134640 582511891 /nfs/dbraw/zinc/51/18/91/582511891.db2.gz YFCRGNZXMYOVBK-UHFFFAOYSA-N 0 0 201.270 1.588 10 0 BDAERN Fc1ccccc1[C@H]1CCO[C@@]2(CCOC2)N1 ZINC000757141447 582522124 /nfs/dbraw/zinc/52/21/24/582522124.db2.gz AEYPGWGEWJMYFB-CHWSQXEVSA-N 0 0 237.274 1.993 10 0 BDAERN CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)[C@@]12CCOC2 ZINC000757169037 582549674 /nfs/dbraw/zinc/54/96/74/582549674.db2.gz 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/nfs/dbraw/zinc/55/82/58/582558258.db2.gz XBJRRPRPLSPKAV-SFYZADRCSA-N 0 0 227.285 1.144 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cccc(F)c1Cl ZINC000757195135 582558404 /nfs/dbraw/zinc/55/84/04/582558404.db2.gz ZVILWKJUSOKKNZ-SFYZADRCSA-N 0 0 243.665 1.867 10 0 BDAERN C[C@@H]1C[C@@H](c2ccc(C(=O)[O-])cc2)NC[C@@H]1[NH3+] ZINC000757217888 582562537 /nfs/dbraw/zinc/56/25/37/582562537.db2.gz TUDGEHXCDWYBMG-ZHAHWJHGSA-N 0 0 234.299 1.383 10 0 BDAERN C[C@H]1CCNc2nc(-c3ccncc3)nn21 ZINC000235618067 582596172 /nfs/dbraw/zinc/59/61/72/582596172.db2.gz XSMRKZBPITWUEQ-QMMMGPOBSA-N 0 0 215.260 1.717 10 0 BDAERN C[C@H]1CNc2nc(C(F)(F)F)nn2C1 ZINC000235704553 582604561 /nfs/dbraw/zinc/60/45/61/582604561.db2.gz RRUCVKWCGJWRLP-BYPYZUCNSA-N 0 0 206.171 1.359 10 0 BDAERN Cc1ccc([C@H]2CCNc3ncnn32)cc1 ZINC000236002234 582635498 /nfs/dbraw/zinc/63/54/98/582635498.db2.gz JAXQNWDLJYSWHL-LLVKDONJSA-N 0 0 214.272 1.992 10 0 BDAERN Cc1nc2n(n1)C[C@H](c1ccncc1)CN2 ZINC000236035924 582636926 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[NH3+][C@H]1CC[C@H](c2cccc(C(=O)[O-])c2)NC1 ZINC000757209100 586438179 /nfs/dbraw/zinc/43/81/79/586438179.db2.gz BSELCVYFWLXPTL-WDEREUQCSA-N 0 0 220.272 1.137 10 0 BDAERN O=C([O-])[C@H]1CC[NH2+]C[C@H]1c1cccc2cc[nH]c21 ZINC000757211597 586438830 /nfs/dbraw/zinc/43/88/30/586438830.db2.gz HUCCNAKAXVGLTP-RYUDHWBXSA-N 0 0 244.294 1.946 10 0 BDAERN O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1c1ccsc1 ZINC000757213404 586439572 /nfs/dbraw/zinc/43/95/72/586439572.db2.gz JYPHPWQLHNQIJI-RKDXNWHRSA-N 0 0 211.286 1.526 10 0 BDAERN O=Cc1cccc([C@H]2CC[NH2+][C@H](C(=O)[O-])C2)c1 ZINC000757212357 586439587 /nfs/dbraw/zinc/43/95/87/586439587.db2.gz IKSTZHLCMFAPSJ-RYUDHWBXSA-N 0 0 233.267 1.419 10 0 BDAERN OC[C@H](O)CSc1cncc(C2CC2)c1 ZINC000757215180 586440086 /nfs/dbraw/zinc/44/00/86/586440086.db2.gz VGZUZNHAZWVSQK-JTQLQIEISA-N 0 0 225.313 1.404 10 0 BDAERN Nc1cccc([C@H]2CCC[NH2+][C@@H]2C(=O)[O-])c1 ZINC000757214296 586440181 /nfs/dbraw/zinc/44/01/81/586440181.db2.gz LVZYVDNMVSEZBO-MNOVXSKESA-N 0 0 220.272 1.189 10 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CO[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000034462670 343271483 /nfs/dbraw/zinc/27/14/83/343271483.db2.gz BZJUOSKBRSTXDV-CYBMUJFWSA-N 0 0 219.284 1.476 10 0 BDAERN Nc1nc(N)c2cccc(C(F)(F)F)c2n1 ZINC000034478416 343271931 /nfs/dbraw/zinc/27/19/31/343271931.db2.gz YPYGGVLOGCJLKW-UHFFFAOYSA-N 0 0 228.177 1.813 10 0 BDAERN O=C(CN1CCCCC1)c1ccc(O)cc1O ZINC000034981348 343282182 /nfs/dbraw/zinc/28/21/82/343282182.db2.gz PAKVONZKMFPKOE-UHFFFAOYSA-N 0 0 235.283 1.766 10 0 BDAERN C=CC(=O)Nc1ccc(F)c(C(N)=O)c1 ZINC000037006156 343330166 /nfs/dbraw/zinc/33/01/66/343330166.db2.gz OLKWWLFWXPTPIP-UHFFFAOYSA-N 0 0 208.192 1.049 10 0 BDAERN C=CC(=O)OCCOCC1(CC)COC1 ZINC000039101791 187254890 /nfs/dbraw/zinc/25/48/90/187254890.db2.gz NGZHAAHOZYEDOW-UHFFFAOYSA-N 0 0 214.261 1.159 10 0 BDAERN O=C1NC(=O)c2cc(N[C@H]3CCSC3)ccc21 ZINC000019966418 187253406 /nfs/dbraw/zinc/25/34/06/187253406.db2.gz BNJROTRBVGNPAX-QMMMGPOBSA-N 0 0 248.307 1.488 10 0 BDAERN CC(C)N(C)S(=O)(=O)c1ccc(O)c(N)c1 ZINC000021017758 187253668 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/nfs/dbraw/zinc/86/17/52/345861752.db2.gz HLXBDLJCIPNETR-UHFFFAOYSA-N 0 0 211.656 1.002 10 0 BDAERN Cc1cccc([C@H]2CCS(=O)(=O)N2)c1 ZINC000142296138 345862489 /nfs/dbraw/zinc/86/24/89/345862489.db2.gz PUCTWGFRWGLMGH-SNVBAGLBSA-N 0 0 211.286 1.359 10 0 BDAERN CC(=O)[C@H](C(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000061687999 345824505 /nfs/dbraw/zinc/82/45/05/345824505.db2.gz CAWABEYAYPLSGX-ZJUUUORDSA-N 0 0 218.318 1.282 10 0 BDAERN Cn1ccc(=O)c2c1CO[C@@H](c1ccccc1)O2 ZINC000034507439 345829923 /nfs/dbraw/zinc/82/99/23/345829923.db2.gz FGLKCGQSUAOVOX-CQSZACIVSA-N 0 0 243.262 1.993 10 0 BDAERN C=CC(=O)O[C@@H](CO)COc1ccccc1 ZINC000034544304 345831488 /nfs/dbraw/zinc/83/14/88/345831488.db2.gz QOOJMODYLUUUIP-NSHDSACASA-N 0 0 222.240 1.156 10 0 BDAERN COC(=O)C(C)(C(=O)OC)[C@@H]1C=CCCC1 ZINC000034570018 345832133 /nfs/dbraw/zinc/83/21/33/345832133.db2.gz OCYIJPKJKPYSPX-SECBINFHSA-N 0 0 226.272 1.695 10 0 BDAERN Cc1c[nH]c(=S)n1CC[C@@H]1CCOC1 ZINC000235785761 345870546 /nfs/dbraw/zinc/87/05/46/345870546.db2.gz RBIHVHSXPPYISB-SECBINFHSA-N 0 0 212.318 1.907 10 0 BDAERN COC(=O)[C@@H](C)C(=O)[C@@H](C)Br ZINC000142830127 345876095 /nfs/dbraw/zinc/87/60/95/345876095.db2.gz NNNIXHQGXKTRNT-CRCLSJGQSA-N 0 0 223.066 1.148 10 0 BDAERN Cc1ncccc1C(=O)N(C)CC1CC(O)C1 ZINC000094649028 187360581 /nfs/dbraw/zinc/36/05/81/187360581.db2.gz OTKNQBUOWHFCOT-UHFFFAOYSA-N 0 0 234.299 1.233 10 0 BDAERN COC[C@H]1CCN(c2ccccc2N)C1 ZINC000081040970 345900564 /nfs/dbraw/zinc/90/05/64/345900564.db2.gz HKSONNZIVKCOLW-JTQLQIEISA-N 0 0 206.289 1.742 10 0 BDAERN Cc1ccncc1C(=O)CC1OCCO1 ZINC000235800029 345905661 /nfs/dbraw/zinc/90/56/61/345905661.db2.gz IYJNTKGRVKBAKT-UHFFFAOYSA-N 0 0 207.229 1.336 10 0 BDAERN O=Cc1cn(-c2ccc(Cl)cc2F)nn1 ZINC000085272259 345930080 /nfs/dbraw/zinc/93/00/80/345930080.db2.gz UNBMUWNAYLILGZ-UHFFFAOYSA-N 0 0 225.610 1.872 10 0 BDAERN Cc1cc[nH+]c(N)c1[C@@]1(C)CCC(=O)C1 ZINC000166864265 345914525 /nfs/dbraw/zinc/91/45/25/345914525.db2.gz 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1.277 10 0 BDAERN CO[C@H](C(=O)N1CC=CCN1)c1ccccc1 ZINC000628222905 345962645 /nfs/dbraw/zinc/96/26/45/345962645.db2.gz KJFIREOXBYEPAT-LBPRGKRZSA-N 0 0 232.283 1.277 10 0 BDAERN Cc1cc(F)cc(C(=O)N2CC=CCN2)c1 ZINC000628223372 345964309 /nfs/dbraw/zinc/96/43/09/345964309.db2.gz BYXCCKRGCLNUGX-UHFFFAOYSA-N 0 0 220.247 1.651 10 0 BDAERN O=C([O-])CC1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000086573492 345936798 /nfs/dbraw/zinc/93/67/98/345936798.db2.gz MXJQADUNYORYPF-SNVBAGLBSA-N 0 0 229.345 1.679 10 0 BDAERN C[C@H](C[C@](C)([NH3+])C(=O)[O-])n1cc(Cl)cn1 ZINC000082800532 537924397 /nfs/dbraw/zinc/92/43/97/537924397.db2.gz KVKWQQVRUOSYHA-MUWHJKNJSA-N 0 0 231.683 1.290 10 0 BDAERN CN1C[C@H](CNC(=O)C2CCCCC2)CC1=O ZINC000074862888 345995636 /nfs/dbraw/zinc/99/56/36/345995636.db2.gz GKZHVVCSMSDRJK-JTQLQIEISA-N 0 0 238.331 1.161 10 0 BDAERN CCOC(=O)c1c(C#N)cccc1[N+](=O)[O-] ZINC000390436820 345974278 /nfs/dbraw/zinc/97/42/78/345974278.db2.gz JWTMZBBKYJGSOJ-UHFFFAOYSA-N 0 0 220.184 1.643 10 0 BDAERN O=Cc1cc(N2CCC[C@@H](O)C2)cs1 ZINC000075548242 537929444 /nfs/dbraw/zinc/92/94/44/537929444.db2.gz BNSJRAYKJGATOB-SECBINFHSA-N 0 0 211.286 1.522 10 0 BDAERN O=C([C@H]1CCOc2ccccc21)N1CC=CCN1 ZINC000628224663 345966386 /nfs/dbraw/zinc/96/63/86/345966386.db2.gz WFUNXYMEGQNRPC-LBPRGKRZSA-N 0 0 244.294 1.456 10 0 BDAERN COC(=O)c1cc(N)cn1C[C@@H]1C[C@H]1C ZINC000722668151 537930107 /nfs/dbraw/zinc/93/01/07/537930107.db2.gz NNIGALCUJXXTBZ-SFYZADRCSA-N 0 0 208.261 1.513 10 0 BDAERN CC(C)N(C(=O)c1cnn2ccncc12)C1CC1 ZINC000329330676 187364356 /nfs/dbraw/zinc/36/43/56/187364356.db2.gz LWQILNGTWRMDNC-UHFFFAOYSA-N 0 0 244.298 1.742 10 0 BDAERN Cc1nn(C[C@H]2CCCO2)c(N)c1Cl ZINC000148859840 346061191 /nfs/dbraw/zinc/06/11/91/346061191.db2.gz KJCLTCJBXKDJLH-SSDOTTSWSA-N 0 0 215.684 1.606 10 0 BDAERN COC(=O)c1ccc(OC(F)(F)F)nc1N ZINC000390515344 346084244 /nfs/dbraw/zinc/08/42/44/346084244.db2.gz CNLTUJCNXAFLTG-UHFFFAOYSA-N 0 0 236.149 1.349 10 0 BDAERN C[C@@H]1OCC[C@H]1c1nc(-c2ncon2)no1 ZINC000329576285 187364673 /nfs/dbraw/zinc/36/46/73/187364673.db2.gz KASZPJICVJABDF-NTSWFWBYSA-N 0 0 222.204 1.012 10 0 BDAERN CCOC(=O)c1cnn2c1cccc2F ZINC000096320950 346112062 /nfs/dbraw/zinc/11/20/62/346112062.db2.gz ZXACUDHRRWZICE-UHFFFAOYSA-N 0 0 208.192 1.650 10 0 BDAERN Cc1ccc2nnc(Cc3ccccc3N)n2n1 ZINC000053200619 178985762 /nfs/dbraw/zinc/98/57/62/178985762.db2.gz SDZWKMKDDUUOBH-UHFFFAOYSA-N 0 0 239.282 1.606 10 0 BDAERN CC(C)(C)OC(=O)N1CC(CO)(C[C@H]2CO2)C1 ZINC000669371879 537948485 /nfs/dbraw/zinc/94/84/85/537948485.db2.gz DFHZGKAUVLNMTM-VIFPVBQESA-N 0 0 243.303 1.005 10 0 BDAERN C[C@](O)(c1ccc(F)cn1)C(F)(F)F ZINC000150081521 346167158 /nfs/dbraw/zinc/16/71/58/346167158.db2.gz IKPJTMPZLONVBS-ZETCQYMHSA-N 0 0 209.142 1.991 10 0 BDAERN CC[C@@H](NC(=O)c1ncccc1N)C(C)C ZINC000157706782 346169376 /nfs/dbraw/zinc/16/93/76/346169376.db2.gz GANHVHJXJUKAKW-SNVBAGLBSA-N 0 0 221.304 1.828 10 0 BDAERN Cc1nc(C)c(C(=O)c2cncnc2)s1 ZINC000235932556 346171881 /nfs/dbraw/zinc/17/18/81/346171881.db2.gz 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537956694 /nfs/dbraw/zinc/95/66/94/537956694.db2.gz RJOHGQHGEPTKJS-BDAKNGLRSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@H](C)[C@H](C)C1 ZINC000669375382 537955455 /nfs/dbraw/zinc/95/54/55/537955455.db2.gz INOXKASRNYCGNE-DJLDLDEBSA-N 0 0 205.323 1.360 10 0 BDAERN C[C@H](Cc1ccc(F)cc1Cl)NN ZINC000167118351 346195783 /nfs/dbraw/zinc/19/57/83/346195783.db2.gz AEQPSYWJJBFZJI-ZCFIWIBFSA-N 0 0 202.660 1.873 10 0 BDAERN C[C@@H](Cc1c(F)cccc1Cl)NN ZINC000167117593 346195799 /nfs/dbraw/zinc/19/57/99/346195799.db2.gz SABPQUCESDJSBX-LURJTMIESA-N 0 0 202.660 1.873 10 0 BDAERN C[C@H](Cc1ccc(Br)s1)NN ZINC000167118570 346196088 /nfs/dbraw/zinc/19/60/88/346196088.db2.gz SRVBJMFAAQLKMZ-RXMQYKEDSA-N 0 0 235.150 1.905 10 0 BDAERN O=C(Nc1c(Cl)ncnc1Cl)C(F)F ZINC000236140434 346197416 /nfs/dbraw/zinc/19/74/16/346197416.db2.gz MBQCMTMYCHKYCM-UHFFFAOYSA-N 0 0 242.012 1.987 10 0 BDAERN C[C@H]1CCC(C)(C)C[C@H]1S(N)(=O)=O ZINC000669375910 537957479 /nfs/dbraw/zinc/95/74/79/537957479.db2.gz YNDVWUQMQZRPRD-JGVFFNPUSA-N 0 0 205.323 1.490 10 0 BDAERN CNS(=O)(=O)C[C@@H]1CCC[C@@H](C)C1 ZINC000669375926 537957506 /nfs/dbraw/zinc/95/75/06/537957506.db2.gz YTYDHJFLHXOXFW-RKDXNWHRSA-N 0 0 205.323 1.362 10 0 BDAERN Cc1cccc(C(=O)N(C)C[C@@H](C)O)c1N ZINC000051816817 179005286 /nfs/dbraw/zinc/00/52/86/179005286.db2.gz XIDUGJXCBJFFEN-SECBINFHSA-N 0 0 222.288 1.030 10 0 BDAERN Nc1cnc(Cl)nc1Sc1nncs1 ZINC000236366837 346233262 /nfs/dbraw/zinc/23/32/62/346233262.db2.gz DAEBIZRVMLKYAQ-UHFFFAOYSA-N 0 0 245.720 1.715 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cccc(OC)c1 ZINC000669375651 537958170 /nfs/dbraw/zinc/95/81/70/537958170.db2.gz PQUUBEQBRPKVIC-MRVPVSSYSA-N 0 0 229.301 1.305 10 0 BDAERN NCc1nnc(NCc2ccccc2)o1 ZINC000236279670 346217941 /nfs/dbraw/zinc/21/79/41/346217941.db2.gz VZPYIUWOJMVXBR-UHFFFAOYSA-N 0 0 204.233 1.140 10 0 BDAERN CCCCCC(=O)N[C@H]1CCCC[C@H]1O ZINC000051990283 346219441 /nfs/dbraw/zinc/21/94/41/346219441.db2.gz DQZLGVWQAJZPFO-WDEREUQCSA-N 0 0 213.321 1.986 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@@H]2CC[C@@H](C2)C1 ZINC000669376421 537961527 /nfs/dbraw/zinc/96/15/27/537961527.db2.gz RUAJEKMXCBTHEW-AYMMMOKOSA-N 0 0 203.307 1.114 10 0 BDAERN CC(C)N(C)c1ncnc(Cl)c1N ZINC000062362241 346242702 /nfs/dbraw/zinc/24/27/02/346242702.db2.gz YVXDWMDGMOOJLI-UHFFFAOYSA-N 0 0 200.673 1.557 10 0 BDAERN Cc1nc(C)n(Cc2ccc(Cl)nn2)n1 ZINC000167419739 346245667 /nfs/dbraw/zinc/24/56/67/346245667.db2.gz CZUJNETYOWEADQ-UHFFFAOYSA-N 0 0 223.667 1.387 10 0 BDAERN CC[C@H](Cc1ccccc1)S(=O)(=O)NC ZINC000669375945 537959353 /nfs/dbraw/zinc/95/93/53/537959353.db2.gz ZPRCIDRKINRWCQ-LLVKDONJSA-N 0 0 227.329 1.557 10 0 BDAERN CNS(=O)(=O)[C@@H](C)COCc1ccccc1 ZINC000669376508 537960741 /nfs/dbraw/zinc/96/07/41/537960741.db2.gz WHQJWPLFSVPNTC-JTQLQIEISA-N 0 0 243.328 1.141 10 0 BDAERN CNS(=O)(=O)[C@H](C)COc1ccccc1 ZINC000669376326 537960875 /nfs/dbraw/zinc/96/08/75/537960875.db2.gz OAKMLLYMBPMWNM-SECBINFHSA-N 0 0 229.301 1.003 10 0 BDAERN CC(C)[C@H](C)Nc1ncccc1C(N)=O ZINC000020523561 187317891 /nfs/dbraw/zinc/31/78/91/187317891.db2.gz NDLBVJXFLABJQN-QMMMGPOBSA-N 0 0 207.277 1.637 10 0 BDAERN CNS(=O)(=O)C[C@H]1CCCC[C@H]1C ZINC000669376302 537961355 /nfs/dbraw/zinc/96/13/55/537961355.db2.gz MTWSDLBNEVUMKO-RKDXNWHRSA-N 0 0 205.323 1.362 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCCC[C@@H]2CO)n1 ZINC000225663376 179024093 /nfs/dbraw/zinc/02/40/93/179024093.db2.gz YQAFGKQMQGLOMC-NEPJUHHUSA-N 0 0 248.326 1.671 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCCC[C@H]2O)n1 ZINC000052001624 179024259 /nfs/dbraw/zinc/02/42/59/179024259.db2.gz WUAXTSSXRGUPEL-CMPLNLGQSA-N 0 0 234.299 1.423 10 0 BDAERN CCOC(=O)[C@H](O)C1(F)CCSCC1 ZINC000675052421 537964310 /nfs/dbraw/zinc/96/43/10/537964310.db2.gz DYRWQBHVMNWEND-ZETCQYMHSA-N 0 0 222.281 1.146 10 0 BDAERN O=[N+]([O-])[C@@H](Cc1ccccc1)[C@@H](O)CF ZINC000034431362 346281697 /nfs/dbraw/zinc/28/16/97/346281697.db2.gz WPLCHTDCGSUFBC-UWVGGRQHSA-N 0 0 213.208 1.205 10 0 BDAERN NN[C@@H](c1ccsc1)c1ncccn1 ZINC000167588812 346283486 /nfs/dbraw/zinc/28/34/86/346283486.db2.gz TYVZPUBFVZKBLZ-QMMMGPOBSA-N 0 0 206.274 1.091 10 0 BDAERN Cc1sc(C[C@@H](C)[NH3+])nc1C(=O)[O-] ZINC000167633958 346293673 /nfs/dbraw/zinc/29/36/73/346293673.db2.gz PQPUALWEIYGPQO-SCSAIBSYSA-N 0 0 200.263 1.039 10 0 BDAERN CCOCCC(=O)C=C(O)[C@@H](C)CC ZINC000308567228 537965297 /nfs/dbraw/zinc/96/52/97/537965297.db2.gz YZIDWEQVQCFTCK-VIFPVBQESA-N 0 0 200.278 1.987 10 0 BDAERN CO[C@@H](C)CNC(=O)OCc1ccccc1 ZINC000148564725 346325009 /nfs/dbraw/zinc/32/50/09/346325009.db2.gz YTZZGPWJVYIIPY-JTQLQIEISA-N 0 0 223.272 1.948 10 0 BDAERN CCOC(=O)c1ccnc([C@H]2CC23CC3)n1 ZINC000669378898 537973518 /nfs/dbraw/zinc/97/35/18/537973518.db2.gz RWKORNZTLSGVKX-MRVPVSSYSA-N 0 0 218.256 1.921 10 0 BDAERN CCOC(=O)c1c(N)snc1CC ZINC000248317480 537971866 /nfs/dbraw/zinc/97/18/66/537971866.db2.gz MVLPECCCWHSORQ-UHFFFAOYSA-N 0 0 200.263 1.464 10 0 BDAERN CC[C@@H](C)Cc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000669378911 537972616 /nfs/dbraw/zinc/97/26/16/537972616.db2.gz SOMPGUFMLBJSNI-SSDOTTSWSA-N 0 0 224.260 1.557 10 0 BDAERN Cc1cccc(CN(C)C(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110350970 179063121 /nfs/dbraw/zinc/06/31/21/179063121.db2.gz DWZNSXILHPUQJH-LBPRGKRZSA-N 0 0 246.310 1.090 10 0 BDAERN COc1ccc(CO)c(OC)c1Br ZINC000160287254 346447146 /nfs/dbraw/zinc/44/71/46/346447146.db2.gz VKQOSSSWQOKSMV-UHFFFAOYSA-N 0 0 247.088 1.959 10 0 BDAERN COC(=O)[C@H]1CO[C@]2(CCCC(C)(C)C2)N1 ZINC000669379498 537979993 /nfs/dbraw/zinc/97/99/93/537979993.db2.gz DEBBYGITXMAIGL-SKDRFNHKSA-N 0 0 227.304 1.444 10 0 BDAERN OC[C@](O)(C1=CCSCC1)C(F)(F)F ZINC000675054941 537980666 /nfs/dbraw/zinc/98/06/66/537980666.db2.gz XHXQYLFLPKRFRC-ZETCQYMHSA-N 0 0 228.235 1.335 10 0 BDAERN CC(C)(C)C(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675054942 537980974 /nfs/dbraw/zinc/98/09/74/537980974.db2.gz LTZJATONTAIHOW-NXEZZACHSA-N 0 0 241.331 1.079 10 0 BDAERN COc1ccccc1[C@@H]1CN(C)CCO1 ZINC000148831545 346464324 /nfs/dbraw/zinc/46/43/24/346464324.db2.gz GWNWKQIZWVAAIL-LBPRGKRZSA-N 0 0 207.273 1.698 10 0 BDAERN NC(=O)CSCC(=O)c1cccc(Cl)c1 ZINC000300776661 346502680 /nfs/dbraw/zinc/50/26/80/346502680.db2.gz DXCZSWIEUDRWEL-UHFFFAOYSA-N 0 0 243.715 1.741 10 0 BDAERN Clc1nc2cc3c(cc2[nH]1)OCCO3 ZINC000148926686 346491331 /nfs/dbraw/zinc/49/13/31/346491331.db2.gz LSZUWOCBOHNBNK-UHFFFAOYSA-N 0 0 210.620 1.988 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000051988723 179118791 /nfs/dbraw/zinc/11/87/91/179118791.db2.gz PTKOKFWXKIJJBR-NEPJUHHUSA-N 0 0 248.326 1.611 10 0 BDAERN Cc1cccc(N)c1C(=O)NCc1ccncc1 ZINC000020014695 179119161 /nfs/dbraw/zinc/11/91/61/179119161.db2.gz XHTPGBOJJPQBNI-UHFFFAOYSA-N 0 0 241.294 1.902 10 0 BDAERN Nc1cnc(NC(=O)c2ccccc2Cl)nc1 ZINC000149106300 346551304 /nfs/dbraw/zinc/55/13/04/346551304.db2.gz BJNINPSAQAYWLI-UHFFFAOYSA-N 0 0 248.673 1.965 10 0 BDAERN CC(=O)c1nc2ccccc2n1CCO ZINC000039240548 346572749 /nfs/dbraw/zinc/57/27/49/346572749.db2.gz JHALMTNWEGYQFQ-UHFFFAOYSA-N 0 0 204.229 1.231 10 0 BDAERN Cc1ccc([C@@H](N)c2csnn2)s1 ZINC000163926505 346582878 /nfs/dbraw/zinc/58/28/78/346582878.db2.gz FYJZEFBEAULMCO-QMMMGPOBSA-N 0 0 211.315 1.956 10 0 BDAERN O=c1cc(Cl)ncn1Cc1ccccc1 ZINC000164740618 346622100 /nfs/dbraw/zinc/62/21/00/346622100.db2.gz FJDGGHVRKJOTBH-UHFFFAOYSA-N 0 0 220.659 1.945 10 0 BDAERN Cc1cccc(N)c1C(=O)NC[C@@H]1CCCO1 ZINC000019262438 179120037 /nfs/dbraw/zinc/12/00/37/179120037.db2.gz VRBMBPNVROYYOO-JTQLQIEISA-N 0 0 234.299 1.486 10 0 BDAERN Cc1cccc(NC(=O)N[C@@H]2C[C@@H]2C)n1 ZINC000123714124 179135729 /nfs/dbraw/zinc/13/57/29/179135729.db2.gz SFHPWVHJCSXVOD-IONNQARKSA-N 0 0 205.261 1.920 10 0 BDAERN NN[C@@H](c1cccs1)C1CCOCC1 ZINC000165827744 346659122 /nfs/dbraw/zinc/65/91/22/346659122.db2.gz LSIZWTFLTOFKIR-SNVBAGLBSA-N 0 0 212.318 1.679 10 0 BDAERN Cc1cccc(NC(=O)C[C@@H](O)C(C)C)n1 ZINC000156280883 179129372 /nfs/dbraw/zinc/12/93/72/179129372.db2.gz NTSNZMDNVJVHSK-SNVBAGLBSA-N 0 0 222.288 1.736 10 0 BDAERN CCOC(=O)[C@H]1Cc2ccccc2N(C)C1 ZINC000149258800 346628296 /nfs/dbraw/zinc/62/82/96/346628296.db2.gz TWRWLOHRBKLQAI-NSHDSACASA-N 0 0 219.284 1.858 10 0 BDAERN CC(=O)N1C[C@@]2(C[C@H]3O[C@H]3C2)[C@H]1C(C)(C)C ZINC000669380051 537985380 /nfs/dbraw/zinc/98/53/80/537985380.db2.gz GVVQNMQAPCGLPZ-XZUYRWCXSA-N 0 0 223.316 1.811 10 0 BDAERN OC[C@H]1C[C@@H](O)CN1Cc1ccsc1Cl ZINC000336627815 187370138 /nfs/dbraw/zinc/37/01/38/187370138.db2.gz RPQPMAWBVZRPIN-RKDXNWHRSA-N 0 0 247.747 1.329 10 0 BDAERN OCC[C@H](O)c1ccc(Cl)c(F)c1 ZINC000166469717 346677451 /nfs/dbraw/zinc/67/74/51/346677451.db2.gz IYZLUGCBNLJQIQ-VIFPVBQESA-N 0 0 204.628 1.895 10 0 BDAERN Cc1cccc(NCCN2CCNC2=O)c1 ZINC000020034787 179145115 /nfs/dbraw/zinc/14/51/15/179145115.db2.gz XTHXDPUNPBONGC-UHFFFAOYSA-N 0 0 219.288 1.432 10 0 BDAERN Cc1cccc(NC[C@H](C)N2CCOCC2)n1 ZINC000114184535 179148236 /nfs/dbraw/zinc/14/82/36/179148236.db2.gz ZJWBXTKDYBSYKC-LBPRGKRZSA-N 0 0 235.331 1.523 10 0 BDAERN Cc1cccc(N[C@H]2CC(=O)NC2=O)c1C ZINC000036853462 179157469 /nfs/dbraw/zinc/15/74/69/179157469.db2.gz BZOZMHCKZBNOSG-JTQLQIEISA-N 0 0 218.256 1.130 10 0 BDAERN COCCCCNC(=O)N[C@H]1C[C@H]1C ZINC000170806810 346796414 /nfs/dbraw/zinc/79/64/14/346796414.db2.gz MUZGDSAQBQBIPQ-BDAKNGLRSA-N 0 0 200.282 1.121 10 0 BDAERN Cc1cccc(O[C@@H]2CCOC2=O)c1N ZINC000035283509 179174588 /nfs/dbraw/zinc/17/45/88/179174588.db2.gz BIKXITFCPKNZKI-SECBINFHSA-N 0 0 207.229 1.272 10 0 BDAERN Cc1cccc(O[C@H](CCC[NH3+])C(=O)[O-])c1C ZINC000077374066 179174960 /nfs/dbraw/zinc/17/49/60/179174960.db2.gz RGCBCBNJUXSYIE-GFCCVEGCSA-N 0 0 237.299 1.874 10 0 BDAERN CCOC(=O)[C@H]1Cc2ccc(OC)c(C)c2O1 ZINC000039631313 347192103 /nfs/dbraw/zinc/19/21/03/347192103.db2.gz IEDLWTJHWSACRT-LLVKDONJSA-N 0 0 236.267 1.870 10 0 BDAERN CCN(CC(F)F)C(=O)[C@H]1CC[C@H](C)O1 ZINC000185773966 347213065 /nfs/dbraw/zinc/21/30/65/347213065.db2.gz JOGANBIJVYOYQY-JGVFFNPUSA-N 0 0 221.247 1.668 10 0 BDAERN COC(=O)/C=C/c1c(OC)cccc1OC ZINC000039119597 347179593 /nfs/dbraw/zinc/17/95/93/347179593.db2.gz PQLQSEUZCLHNEE-BQYQJAHWSA-N 0 0 222.240 1.890 10 0 BDAERN CCOC(=O)C[C@@H]1COc2ccc(N)cc2C1 ZINC000039170751 347182864 /nfs/dbraw/zinc/18/28/64/347182864.db2.gz MHFFWCUFQLUBNB-SECBINFHSA-N 0 0 235.283 1.773 10 0 BDAERN O=C([O-])C1(Cc2ccco2)CC[NH2+]CC1 ZINC000062851341 347184322 /nfs/dbraw/zinc/18/43/22/347184322.db2.gz JAVXRBAVJCDVID-UHFFFAOYSA-N 0 0 209.245 1.277 10 0 BDAERN Cc1ccc([C@@H](O)[C@@H](C)S(C)(=O)=O)s1 ZINC000167819206 347227285 /nfs/dbraw/zinc/22/72/85/347227285.db2.gz HALDFFDPOVDHLO-APPZFPTMSA-N 0 0 234.342 1.523 10 0 BDAERN CCN1CCN([C@@H]2CCCC2=O)C[C@H]1C ZINC000250307273 362799329 /nfs/dbraw/zinc/79/93/29/362799329.db2.gz LJFNJPPEKMEQES-GHMZBOCLSA-N 0 0 210.321 1.134 10 0 BDAERN Cc1cccc([C@H]2NC(=O)[C@H]3CCCCN32)c1 ZINC000071967908 179204724 /nfs/dbraw/zinc/20/47/24/179204724.db2.gz QBKLVPASXAEJQG-OLZOCXBDSA-N 0 0 230.311 1.978 10 0 BDAERN Cc1cccc([C@H](O)CNC(=O)N[C@H]2C[C@@H]2C)c1 ZINC000119480259 179202263 /nfs/dbraw/zinc/20/22/63/179202263.db2.gz RPROXQJXEKUVOZ-WCFLWFBJSA-N 0 0 248.326 1.736 10 0 BDAERN CCOC(=O)C1=CNc2cccnc2[C@@H]1O ZINC000117486685 347358230 /nfs/dbraw/zinc/35/82/30/347358230.db2.gz YEWJYVAEKRPULO-GMSGAONNSA-N 0 0 220.228 1.010 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252748052 347359854 /nfs/dbraw/zinc/35/98/54/347359854.db2.gz SHQNWDXCKDYAOC-HHKYUTTNSA-N 0 0 209.289 1.326 10 0 BDAERN CC(C)[C@H](C)NC(=O)CCOCC(F)F ZINC000191668638 347357154 /nfs/dbraw/zinc/35/71/54/347357154.db2.gz DPVHZNLJZKUTHY-QMMMGPOBSA-N 0 0 223.263 1.819 10 0 BDAERN Nc1cccc(I)c1C=O ZINC000149608457 347363054 /nfs/dbraw/zinc/36/30/54/347363054.db2.gz DIRYXUCGWJRLLM-UHFFFAOYSA-N 0 0 247.035 1.686 10 0 BDAERN C[C@H](C(=O)NC[C@@H](N)C(F)(F)F)C(C)(C)C ZINC000669380488 537989531 /nfs/dbraw/zinc/98/95/31/537989531.db2.gz OKZSHXCGESFRFX-RNFRBKRXSA-N 0 0 240.269 1.674 10 0 BDAERN Cc1cccc2c1NC(Cl)=NS2(=O)=O ZINC000041256738 179219666 /nfs/dbraw/zinc/21/96/66/179219666.db2.gz RMELAKYNBBMWCX-UHFFFAOYSA-N 0 0 230.676 1.704 10 0 BDAERN Cc1cccc2c1OCC[C@@H]2NC1COC1 ZINC000309729012 179221212 /nfs/dbraw/zinc/22/12/12/179221212.db2.gz ZAIPJXVUAIXZRQ-LBPRGKRZSA-N 0 0 219.284 1.807 10 0 BDAERN CCCSC[C@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568261 347444836 /nfs/dbraw/zinc/44/48/36/347444836.db2.gz HVYCUUCSCGPTNM-LURJTMIESA-N 0 0 230.289 1.516 10 0 BDAERN Cc1ccccc1C(=O)N1CC[C@@H](CCO)C1 ZINC000123117702 179248360 /nfs/dbraw/zinc/24/83/60/179248360.db2.gz KYHPXVWGPZMRCF-LBPRGKRZSA-N 0 0 233.311 1.840 10 0 BDAERN Nc1nc(OCc2ccccc2)ncc1F ZINC000149839246 347528778 /nfs/dbraw/zinc/52/87/78/347528778.db2.gz CFAWYSDKMZIUJW-UHFFFAOYSA-N 0 0 219.219 1.777 10 0 BDAERN Nc1ccc(Br)c(-c2nc[nH]n2)c1 ZINC000149870874 347541713 /nfs/dbraw/zinc/54/17/13/347541713.db2.gz LBZRKAVHAXAGCG-UHFFFAOYSA-N 0 0 239.076 1.816 10 0 BDAERN C[C@@H](Oc1cc(F)ncn1)C(F)(F)F ZINC000149918970 347566011 /nfs/dbraw/zinc/56/60/11/347566011.db2.gz GEOYSUCRRBDISI-SCSAIBSYSA-N 0 0 210.130 1.945 10 0 BDAERN CO[C@@H]1CCC[C@@H]1Nc1cc(F)ncn1 ZINC000150061246 347596138 /nfs/dbraw/zinc/59/61/38/347596138.db2.gz 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ZINC000060293206 349283805 /nfs/dbraw/zinc/28/38/05/349283805.db2.gz RLVKYNJSBURGGX-UHFFFAOYSA-N 0 0 220.268 1.367 10 0 BDAERN CC(=O)N1C[C@@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616584237 349334631 /nfs/dbraw/zinc/33/46/31/349334631.db2.gz PALVMCLZPQQMHT-JTQLQIEISA-N 0 0 243.270 1.324 10 0 BDAERN CC(C)SCC(=O)N1CC[C@@H](O)C[C@H]1C ZINC000601721297 349334753 /nfs/dbraw/zinc/33/47/53/349334753.db2.gz QJFLUIVLXMOUSE-NXEZZACHSA-N 0 0 231.361 1.500 10 0 BDAERN Cc1nc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)c[nH]1 ZINC000264789889 179880524 /nfs/dbraw/zinc/88/05/24/179880524.db2.gz XQISXQPRJSGNBU-RYUDHWBXSA-N 0 0 249.314 1.502 10 0 BDAERN NC(=S)NN=Cc1cc(Cl)nc(Cl)c1 ZINC000257354208 349398174 /nfs/dbraw/zinc/39/81/74/349398174.db2.gz WJEWKFYBIVCFIA-UHFFFAOYSA-N 0 0 249.126 1.556 10 0 BDAERN OCCN1c2ccccc2NC[C@H]1c1cc[nH]n1 ZINC000616586552 349398254 /nfs/dbraw/zinc/39/82/54/349398254.db2.gz XNZAVGSGCVGWQF-ZDUSSCGKSA-N 0 0 244.298 1.375 10 0 BDAERN CC(=NN)c1cc([N+](=O)[O-])ccc1Cl ZINC000257354469 349400951 /nfs/dbraw/zinc/40/09/51/349400951.db2.gz XXNREGWCGVDDQI-UHFFFAOYSA-N 0 0 213.624 1.931 10 0 BDAERN COc1ccc(C[C@@H](C)NC(C)=O)cc1 ZINC000036420701 190987140 /nfs/dbraw/zinc/98/71/40/190987140.db2.gz YGLMBIHCBHUNBV-SECBINFHSA-N 0 0 207.273 1.762 10 0 BDAERN COC(C)(C)Cn1nc(N)nc1Br ZINC000306280374 538043299 /nfs/dbraw/zinc/04/32/99/538043299.db2.gz UBGFGTKHYBWGFQ-UHFFFAOYSA-N 0 0 249.112 1.048 10 0 BDAERN Cc1nc(C)c(F)c(N[C@@H](C)C[C@H](C)O)n1 ZINC000309962858 179916304 /nfs/dbraw/zinc/91/63/04/179916304.db2.gz MCJJAFLCYAJSKH-BQBZGAKWSA-N 0 0 227.283 1.804 10 0 BDAERN Cc1nc(C)c(F)c(NC2(CO)CC2)n1 ZINC000309217714 179916480 /nfs/dbraw/zinc/91/64/80/179916480.db2.gz URUMJZGNDYRCCA-UHFFFAOYSA-N 0 0 211.240 1.169 10 0 BDAERN COC(=O)[C@@]1(C)O[C@@]12CC1CCC2CC1 ZINC000306665162 538044350 /nfs/dbraw/zinc/04/43/50/538044350.db2.gz SVDYPLKGTRKPAS-ALWXLRNYSA-N 0 0 210.273 1.897 10 0 BDAERN Cn1ccnc1[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000087926641 191000072 /nfs/dbraw/zinc/00/00/72/191000072.db2.gz JDETYAZMJPLWGW-BDAKNGLRSA-N 0 0 208.261 1.779 10 0 BDAERN CC(C)(C)[C@@H](O)Cn1cnc2ccccc2c1=O ZINC000055352264 191000236 /nfs/dbraw/zinc/00/02/36/191000236.db2.gz JIJOMDFLMUYSIZ-LBPRGKRZSA-N 0 0 246.310 1.804 10 0 BDAERN C[C@H]1CCN(C(=O)CC(N)=S)[C@@H](C)C1 ZINC000051734125 350080574 /nfs/dbraw/zinc/08/05/74/350080574.db2.gz HRWWMFXJFSVXHJ-YUMQZZPRSA-N 0 0 214.334 1.310 10 0 BDAERN OC[C@@H]1CCCN1c1nc(Cl)ns1 ZINC000000232672 350081517 /nfs/dbraw/zinc/08/15/17/350081517.db2.gz QYTAZQDZWZKXIL-YFKPBYRVSA-N 0 0 219.697 1.153 10 0 BDAERN Cc1nn(C)cc1[C@@H]1NC[C@H](C)CS1 ZINC000128691623 350033583 /nfs/dbraw/zinc/03/35/83/350033583.db2.gz DVPUWVIQVSYSMQ-OIBJUYFYSA-N 0 0 211.334 1.700 10 0 BDAERN CCCn1nc(C(=O)OC)c(CCCF)c1N ZINC000725254410 538047257 /nfs/dbraw/zinc/04/72/57/538047257.db2.gz ONUZQSRASQNRML-UHFFFAOYSA-N 0 0 243.282 1.564 10 0 BDAERN Cc1nc(Cc2nccc(N)n2)cs1 ZINC000055296640 179986170 /nfs/dbraw/zinc/98/61/70/179986170.db2.gz AZHUPQWDXVPZLG-UHFFFAOYSA-N 0 0 206.274 1.415 10 0 BDAERN C[C@H]1CCN(Cc2nc(C3CC3)no2)C[C@@H]1O ZINC000093333486 191004709 /nfs/dbraw/zinc/00/47/09/191004709.db2.gz ZADGTISQLBAQQN-WPRPVWTQSA-N 0 0 237.303 1.150 10 0 BDAERN CN(C)C(=O)NCCC[C@H]1CCCC[C@@H]1O ZINC000129637171 191009288 /nfs/dbraw/zinc/00/92/88/191009288.db2.gz WTUGXZFRUILLQF-MNOVXSKESA-N 0 0 228.336 1.589 10 0 BDAERN O=C1C2=C(NNC2)C(=O)N1c1ccccc1 ZINC000017084034 350106444 /nfs/dbraw/zinc/10/64/44/350106444.db2.gz GDZCDBFZKRRVDH-RKDXNWHRSA-N 0 0 215.212 1.010 10 0 BDAERN Cc1nc(N)sc1SC[C@H]1CCOCO1 ZINC000037036755 180000866 /nfs/dbraw/zinc/00/08/66/180000866.db2.gz JLULCYWAQOPKKI-SSDOTTSWSA-N 0 0 246.357 1.889 10 0 BDAERN CCCCOCc1c(C(=O)OCC)cnn1C ZINC000131581937 191015791 /nfs/dbraw/zinc/01/57/91/191015791.db2.gz QCRINZDDUBQSHL-UHFFFAOYSA-N 0 0 240.303 1.914 10 0 BDAERN Cc1nc([C@@H](C)N[C@H]2CCCNC2=O)cs1 ZINC000050395030 180038225 /nfs/dbraw/zinc/03/82/25/180038225.db2.gz SLXBZRGYCRHALA-APPZFPTMSA-N 0 0 239.344 1.381 10 0 BDAERN O=C(CO)CCCCCCC1=C[C@@H](O)CC1=O ZINC000039415155 350115748 /nfs/dbraw/zinc/11/57/48/350115748.db2.gz NZOUESKNFXHUNZ-GFCCVEGCSA-N 0 0 240.299 1.149 10 0 BDAERN Cc1nc([C@@H]2CCCO2)sc1CCO ZINC000083347525 180044260 /nfs/dbraw/zinc/04/42/60/180044260.db2.gz XNOWDPHEWCQYOD-QMMMGPOBSA-N 0 0 213.302 1.838 10 0 BDAERN Cc1nc([C@H](C)C[NH3+])sc1C(=O)[O-] ZINC000011887526 180047086 /nfs/dbraw/zinc/04/70/86/180047086.db2.gz SPRVDKAPRBMUNZ-SCSAIBSYSA-N 0 0 200.263 1.212 10 0 BDAERN Cc1nc([C@H]2CCCN(C(=O)C3CCC3)C2)no1 ZINC000072348516 180053954 /nfs/dbraw/zinc/05/39/54/180053954.db2.gz ZATCCQYGHRIYBF-NSHDSACASA-N 0 0 249.314 1.884 10 0 BDAERN CCOC(=O)/C=C/c1c(N)ncnc1Cl ZINC000091301535 191025211 /nfs/dbraw/zinc/02/52/11/191025211.db2.gz BKCAGXSNWMMTQK-ONEGZZNKSA-N 0 0 227.651 1.289 10 0 BDAERN Cn1ncc2c1nc(C1CCCC1)cc2NN ZINC000725255554 538051671 /nfs/dbraw/zinc/05/16/71/538051671.db2.gz DOQQMZXYDHPTHL-UHFFFAOYSA-N 0 0 231.303 1.912 10 0 BDAERN CC[C@](N)(COCCOC)C(F)(F)F ZINC000725255372 538051704 /nfs/dbraw/zinc/05/17/04/538051704.db2.gz ODVBNQNLNPBSJR-ZETCQYMHSA-N 0 0 215.215 1.319 10 0 BDAERN Cc1ccc(F)c2c1C[C@H](C(=O)[O-])[NH2+]C2 ZINC000725255500 538051758 /nfs/dbraw/zinc/05/17/58/538051758.db2.gz COEBOBXZNCRGGM-SNVBAGLBSA-N 0 0 209.220 1.233 10 0 BDAERN Cc1nc2c(c(C(F)(F)F)n1)C[C@H](O)CC2 ZINC000043464285 180067480 /nfs/dbraw/zinc/06/74/80/180067480.db2.gz FGJGENNHSVMARU-ZCFIWIBFSA-N 0 0 232.205 1.653 10 0 BDAERN Cc1[nH+]c2c(n1[C@@H](C)C(=O)[O-])CCCC2 ZINC000076095359 180071987 /nfs/dbraw/zinc/07/19/87/180071987.db2.gz KIYSSIJKJZXELY-ZETCQYMHSA-N 0 0 208.261 1.716 10 0 BDAERN CC1(C)OC2(CCCC2)O[C@@H]1CCO ZINC000219935087 350150560 /nfs/dbraw/zinc/15/05/60/350150560.db2.gz UPFOUIWAAKAIBX-SECBINFHSA-N 0 0 200.278 1.833 10 0 BDAERN Cc1nc2cc(NC[C@@H](C)O)c(N)cc2s1 ZINC000035600196 180083749 /nfs/dbraw/zinc/08/37/49/180083749.db2.gz BQZORYYWWCUPIV-ZCFIWIBFSA-N 0 0 237.328 1.980 10 0 BDAERN Cc1ccc([C@H](C)S(N)(=O)=O)s1 ZINC000050350241 538055930 /nfs/dbraw/zinc/05/59/30/538055930.db2.gz ORXDZOGYFRRMGF-LURJTMIESA-N 0 0 205.304 1.406 10 0 BDAERN CCOC(=O)C1=C(O)C2(CCCC2)OC1 ZINC000725256945 538062158 /nfs/dbraw/zinc/06/21/58/538062158.db2.gz BZZACDONDDKBJW-QMMMGPOBSA-N 0 0 212.245 1.078 10 0 BDAERN Cc1nc2cn(-c3ccccc3)nc2c(=O)[nH]1 ZINC000045316430 180109736 /nfs/dbraw/zinc/10/97/36/180109736.db2.gz CHHZXNIVCUOSLC-UHFFFAOYSA-N 0 0 226.239 1.417 10 0 BDAERN Cc1nc2[nH]c(N3CCCCC3)nn2c(=O)c1C ZINC000057329071 180114507 /nfs/dbraw/zinc/11/45/07/180114507.db2.gz DPTNZBPUFWQXBK-UHFFFAOYSA-N 0 0 247.302 1.437 10 0 BDAERN Cc1nc2nc(Cl)nc(N)c2nc1C ZINC000082498629 180114588 /nfs/dbraw/zinc/11/45/88/180114588.db2.gz WWSGNTBXYZOQOJ-UHFFFAOYSA-N 0 0 209.640 1.272 10 0 BDAERN Nc1[nH]c2c(cc(C(=O)[O-])cc2C2CC2)[nH+]1 ZINC000725256763 538059139 /nfs/dbraw/zinc/05/91/39/538059139.db2.gz PLAGJLNCAUIUSH-UHFFFAOYSA-N 0 0 217.228 1.721 10 0 BDAERN O=C1CN[C@H](c2ccc(Br)cc2)N1 ZINC000042785222 350178281 /nfs/dbraw/zinc/17/82/81/350178281.db2.gz LREDDOKZQHCRSA-VIFPVBQESA-N 0 0 241.088 1.167 10 0 BDAERN Cn1nccc1-c1c(N)nnn1CCCC1CC1 ZINC000725257696 538065907 /nfs/dbraw/zinc/06/59/07/538065907.db2.gz UUIPYQQTFDUIPF-UHFFFAOYSA-N 0 0 246.318 1.451 10 0 BDAERN Cc1nc[nH]c1CN1CCc2cccc(N)c2C1 ZINC000098208195 180119583 /nfs/dbraw/zinc/11/95/83/180119583.db2.gz IMWCZDDKZOUUNI-UHFFFAOYSA-N 0 0 242.326 1.859 10 0 in-vitro BDAERN Cc1nc[nH]c1CNC(=O)[C@H]1CCC[C@@H]1C ZINC000335993983 180120507 /nfs/dbraw/zinc/12/05/07/180120507.db2.gz LDKMYYLAJYWBSF-WPRPVWTQSA-N 0 0 221.304 1.771 10 0 BDAERN Cc1nc[nH]c1CNc1ccc(=O)n(C)c1 ZINC000054796805 180121133 /nfs/dbraw/zinc/12/11/33/180121133.db2.gz JMPDCDHKPSJGMC-UHFFFAOYSA-N 0 0 218.260 1.029 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)[C@H]1CC1(C)C ZINC000725257707 538067411 /nfs/dbraw/zinc/06/74/11/538067411.db2.gz WKPFNAAHVDMIJQ-IWSPIJDZSA-N 0 0 212.289 1.842 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCC[C@@H](C)C1 ZINC000038094806 180163545 /nfs/dbraw/zinc/16/35/45/180163545.db2.gz NJIPWQGAYDWUOO-SECBINFHSA-N 0 0 233.315 1.844 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCC(C)C ZINC000038094794 180163614 /nfs/dbraw/zinc/16/36/14/180163614.db2.gz GZFBMTSZWRQLEN-UHFFFAOYSA-N 0 0 207.277 1.358 10 0 BDAERN Cc1ncc(N)cc1C(=O)OC1CCC1 ZINC000052146544 180164179 /nfs/dbraw/zinc/16/41/79/180164179.db2.gz XYACNXFTKLFJKG-UHFFFAOYSA-N 0 0 206.245 1.682 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1ccon1 ZINC000061685039 180164409 /nfs/dbraw/zinc/16/44/09/180164409.db2.gz OYVGKEKDVDMFAF-UHFFFAOYSA-N 0 0 218.216 1.213 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H]2C=CC[C@]2(CO)C1 ZINC000104830585 191066731 /nfs/dbraw/zinc/06/67/31/191066731.db2.gz VOLHNHGGWXWOLT-GXFFZTMASA-N 0 0 239.315 1.792 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)C(C)(C)C ZINC000725257818 538069160 /nfs/dbraw/zinc/06/91/60/538069160.db2.gz XWTCFVSMGZJNIQ-JGVFFNPUSA-N 0 0 200.278 1.842 10 0 BDAERN Cc1nn(C)c(C)c1CNCc1ccnc(C)n1 ZINC000037997795 180190267 /nfs/dbraw/zinc/19/02/67/180190267.db2.gz AVBHFGHXQSLUDZ-UHFFFAOYSA-N 0 0 245.330 1.425 10 0 BDAERN COCc1ncccc1Br ZINC000221812723 350222574 /nfs/dbraw/zinc/22/25/74/350222574.db2.gz JRJXCXMBTIFYTQ-UHFFFAOYSA-N 0 0 202.051 1.991 10 0 BDAERN C[C@@H]1CN[C@@H](C)c2nc(C(F)(F)F)c(C=O)n21 ZINC000221252308 350202906 /nfs/dbraw/zinc/20/29/06/350202906.db2.gz NRRUIGXNVGKUID-RITPCOANSA-N 0 0 247.220 1.940 10 0 BDAERN Cc1nccc(N[C@@H](C)[C@@H]2CCCO2)n1 ZINC000054935843 180202656 /nfs/dbraw/zinc/20/26/56/180202656.db2.gz PMEOZOYUNWRZEK-WPRPVWTQSA-N 0 0 207.277 1.764 10 0 BDAERN Cc1nc(C)n(-c2ccnc(Cl)n2)n1 ZINC000051850452 350228017 /nfs/dbraw/zinc/22/80/17/350228017.db2.gz MITALFWVYKVWAZ-UHFFFAOYSA-N 0 0 209.640 1.328 10 0 BDAERN Cc1nccn1-c1nccc(Br)n1 ZINC000044118006 180230687 /nfs/dbraw/zinc/23/06/87/180230687.db2.gz PSKAKYAPGZZHBA-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN Cc1nccn1CCOC(=O)c1cccc(N)c1 ZINC000049331503 180261774 /nfs/dbraw/zinc/26/17/74/180261774.db2.gz URKPNTGUIGWEQX-UHFFFAOYSA-N 0 0 245.282 1.631 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1Cc1ccon1 ZINC000178302227 180264305 /nfs/dbraw/zinc/26/43/05/180264305.db2.gz HOHLZKJDAMXGOS-ZDUSSCGKSA-N 0 0 246.314 1.844 10 0 BDAERN CCOC(=O)c1noc([C@H]2OCC[C@@H]2C)n1 ZINC000124978208 538083246 /nfs/dbraw/zinc/08/32/46/538083246.db2.gz FPVPLBJIZYGNAP-BQBZGAKWSA-N 0 0 226.232 1.344 10 0 BDAERN Cc1nccn1[C@@H](C)C(=O)Nc1ccccc1N ZINC000019257842 180271370 /nfs/dbraw/zinc/27/13/70/180271370.db2.gz DTWSHGHZYOINKW-VIFPVBQESA-N 0 0 244.298 1.973 10 0 BDAERN Clc1nsnc1NC[C@@H]1COCCO1 ZINC000038063267 350301101 /nfs/dbraw/zinc/30/11/01/350301101.db2.gz COORCKSHWWSFEL-RXMQYKEDSA-N 0 0 235.696 1.019 10 0 BDAERN CSCC(=O)c1ccc2c(c1)OCO2 ZINC000038064028 350302068 /nfs/dbraw/zinc/30/20/68/350302068.db2.gz YMPMTOUNJXKQIE-UHFFFAOYSA-N 0 0 210.254 1.961 10 0 BDAERN Cn1cncc1C(=O)c1ccc(N)cc1 ZINC000224260815 350315585 /nfs/dbraw/zinc/31/55/85/350315585.db2.gz GEBIZRQMDWAOMA-UHFFFAOYSA-N 0 0 201.229 1.233 10 0 BDAERN Clc1cccnc1NCc1nc[nH]n1 ZINC000037920066 350290633 /nfs/dbraw/zinc/29/06/33/350290633.db2.gz GIBRPVJGNJHBFU-UHFFFAOYSA-N 0 0 209.640 1.465 10 0 BDAERN Nc1ccc(N2CCC(C(F)(F)F)CC2)nn1 ZINC000223825069 350291778 /nfs/dbraw/zinc/29/17/78/350291778.db2.gz GNXMOYZSGGVWTJ-UHFFFAOYSA-N 0 0 246.236 1.838 10 0 BDAERN Cc1ncn(C[C@H](O)COC(C)(C)C)c1C ZINC000172194274 180287197 /nfs/dbraw/zinc/28/71/97/180287197.db2.gz JWIQTNXSTSCMGC-NSHDSACASA-N 0 0 226.320 1.676 10 0 BDAERN Cc1nn(-c2cc(N)ccn2)c(C)c1C ZINC000043569342 180326502 /nfs/dbraw/zinc/32/65/02/180326502.db2.gz BIJYTYMQXBOPHI-UHFFFAOYSA-N 0 0 202.261 1.775 10 0 BDAERN Cc1nn(-c2ccccn2)c(N)c1Cl ZINC000043664921 180330472 /nfs/dbraw/zinc/33/04/72/180330472.db2.gz WFACEJAYSPQRAR-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN C[C@H]1CN(c2ccnc(Cl)n2)[C@@H](C)CO1 ZINC000225928965 350390215 /nfs/dbraw/zinc/39/02/15/350390215.db2.gz HJMDJPCYGLSNJI-YUMQZZPRSA-N 0 0 227.695 1.744 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](N)c1nccs1 ZINC000041059922 180349242 /nfs/dbraw/zinc/34/92/42/180349242.db2.gz PQAXEGSSISFFLV-VIFPVBQESA-N 0 0 222.317 1.542 10 0 BDAERN Cc1nn(C)c(N2CC[C@H](C)C[C@@H]2C)c1N ZINC000051730403 180356246 /nfs/dbraw/zinc/35/62/46/180356246.db2.gz STPYDBJVUODQPY-IUCAKERBSA-N 0 0 222.336 1.936 10 0 BDAERN Cc1nn(C)c(NC[C@H](O)c2ccccc2)c1N ZINC000036749374 180358341 /nfs/dbraw/zinc/35/83/41/180358341.db2.gz DSXDJKJMYUTNEP-NSHDSACASA-N 0 0 246.314 1.456 10 0 BDAERN C[C@@H]1CC[N@@H+]1[C@@H](C(=O)[O-])c1ccccc1 ZINC000226283459 350413452 /nfs/dbraw/zinc/41/34/52/350413452.db2.gz XELWYMJWEWQDRP-MWLCHTKSSA-N 0 0 205.257 1.907 10 0 BDAERN Cc1ccc([C@H]2CN(C(N)=O)CCO2)o1 ZINC000162726668 350421891 /nfs/dbraw/zinc/42/18/91/350421891.db2.gz TUXFMYURLQTKRE-SECBINFHSA-N 0 0 210.233 1.040 10 0 BDAERN CC1=NN(C)C(=O)C1c1ccc(N)cc1 ZINC000256014820 180360027 /nfs/dbraw/zinc/36/00/27/180360027.db2.gz YZDZNEUWRYIWRW-UHFFFAOYSA-N 0 0 203.245 1.683 10 0 BDAERN Cc1nn(C)c(Oc2cccnc2)c1C(N)=S ZINC000104320318 180361714 /nfs/dbraw/zinc/36/17/14/180361714.db2.gz SJXPGWJPMMEQMA-UHFFFAOYSA-N 0 0 248.311 1.550 10 0 BDAERN Cc1nn(C)c2[nH]c(=O)c3c(c12)CCC3 ZINC000021663187 180361237 /nfs/dbraw/zinc/36/12/37/180361237.db2.gz UMYDLZXVCWINKK-UHFFFAOYSA-N 0 0 203.245 1.059 10 0 BDAERN Cc1nn(CC(=O)N(C)CC(C)C)c(C)c1N ZINC000035321215 180384619 /nfs/dbraw/zinc/38/46/19/180384619.db2.gz AHYWKHCMNMYRND-UHFFFAOYSA-N 0 0 238.335 1.197 10 0 BDAERN OCCn1ccn2nc(-c3ccco3)cc12 ZINC000409437405 350481394 /nfs/dbraw/zinc/48/13/94/350481394.db2.gz GHXPDUOZDIVAQL-UHFFFAOYSA-N 0 0 217.228 1.388 10 0 BDAERN Cc1nn(C)cc1[C@@H]1NC(=O)[C@@H]2CCCCN12 ZINC000078758391 180381936 /nfs/dbraw/zinc/38/19/36/180381936.db2.gz QOAAZGKIVQMUCH-WDEREUQCSA-N 0 0 234.303 1.552 10 0 BDAERN Cc1cscc1C(=O)N1CC[C@H](CCO)C1 ZINC000162956332 350484907 /nfs/dbraw/zinc/48/49/07/350484907.db2.gz FNDVZCJPYGGAGD-SNVBAGLBSA-N 0 0 239.340 1.901 10 0 BDAERN NC(=O)C(F)(F)c1ccc(Cl)nc1 ZINC000725264994 538093317 /nfs/dbraw/zinc/09/33/17/538093317.db2.gz LTOAXHPJUVFYRF-UHFFFAOYSA-N 0 0 206.579 1.312 10 0 BDAERN Cc1nn([C@H]2CCCC[C@H]2O)c(C)c1N ZINC000054600260 180393396 /nfs/dbraw/zinc/39/33/96/180393396.db2.gz RZJDZMDIJXAHKW-VHSXEESVSA-N 0 0 209.293 1.558 10 0 BDAERN Cc1nn(CCC(N)=O)c(C)c1Cl ZINC000034925183 180387996 /nfs/dbraw/zinc/38/79/96/180387996.db2.gz JOFILCKCYTZCQK-UHFFFAOYSA-N 0 0 201.657 1.029 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1ncccn1 ZINC000725266234 538095035 /nfs/dbraw/zinc/09/50/35/538095035.db2.gz AJEUSMSBCCRHJT-UHFFFAOYSA-N 0 0 247.258 1.217 10 0 BDAERN Cc1nnsc1-c1nncn1C(C)C ZINC000228227507 350534636 /nfs/dbraw/zinc/53/46/36/350534636.db2.gz FGZLGKSTHGZTIY-UHFFFAOYSA-N 0 0 209.278 1.686 10 0 BDAERN CSc1nnc(Sc2c[nH]nc2N)s1 ZINC000228055264 350526340 /nfs/dbraw/zinc/52/63/40/350526340.db2.gz WJKMHUXZNAERIA-UHFFFAOYSA-N 0 0 245.358 1.717 10 0 BDAERN C[C@@H]1SCCS[C@H]1C(=O)c1ccnn1C ZINC000228077318 350526896 /nfs/dbraw/zinc/52/68/96/350526896.db2.gz UQZWWUVQZDSGBR-OIBJUYFYSA-N 0 0 242.369 1.840 10 0 BDAERN CCOC(=O)c1n[nH]nc1C(C)(C)CCOC ZINC000725266538 538095419 /nfs/dbraw/zinc/09/54/19/538095419.db2.gz LAZFLSNHUZAWFC-UHFFFAOYSA-N 0 0 241.291 1.296 10 0 BDAERN Cc1cccc(C(=O)CSCCO)c1 ZINC000037352766 362966704 /nfs/dbraw/zinc/96/67/04/362966704.db2.gz IOKGHYIBCAETEU-UHFFFAOYSA-N 0 0 210.298 1.903 10 0 BDAERN Cc1n[nH]cc1-c1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266513 538095980 /nfs/dbraw/zinc/09/59/80/538095980.db2.gz HOQVPPMKOJFOBO-UHFFFAOYSA-N 0 0 249.274 1.459 10 0 BDAERN CN(C)Cc1nc(-c2cccs2)n[nH]1 ZINC000063012009 350595997 /nfs/dbraw/zinc/59/59/97/350595997.db2.gz LMQPMXBWDYHDCU-UHFFFAOYSA-N 0 0 208.290 1.595 10 0 BDAERN Cc1nnc(NC(=O)[C@H]2CCCO[C@@H]2C)s1 ZINC000189222404 180431860 /nfs/dbraw/zinc/43/18/60/180431860.db2.gz UEIBMTZJXMFXQP-SVRRBLITSA-N 0 0 241.316 1.600 10 0 BDAERN CCOC(=O)C[C@@](C)(O)C1(C(=O)OCC)CC1 ZINC000136927749 350610668 /nfs/dbraw/zinc/61/06/68/350610668.db2.gz XBASGZSGANOPDX-LLVKDONJSA-N 0 0 244.287 1.034 10 0 BDAERN CCCCS(=O)(=O)N[C@H]1CCCC[C@H]1O ZINC000052004410 191114132 /nfs/dbraw/zinc/11/41/32/191114132.db2.gz FACQNTMMHWBCLE-VHSXEESVSA-N 0 0 235.349 1.009 10 0 BDAERN CC(C)[C@@]1(C(=O)[O-])CC[N@H+](CC2(O)CCC2)C1 ZINC000575188424 350670807 /nfs/dbraw/zinc/67/08/07/350670807.db2.gz 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248.326 1.567 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1c[nH]cn1 ZINC000616606247 350797340 /nfs/dbraw/zinc/79/73/40/350797340.db2.gz DDTHQTDVZZEIOU-VIFPVBQESA-N 0 0 209.249 1.703 10 0 BDAERN CCN1CCC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616606938 350799589 /nfs/dbraw/zinc/79/95/89/350799589.db2.gz MMWRUSCLZNZVPZ-GFCCVEGCSA-N 0 0 239.340 1.902 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1cn[nH]n1 ZINC000616607565 350801419 /nfs/dbraw/zinc/80/14/19/350801419.db2.gz VHVLWJHTSIKCAQ-QMMMGPOBSA-N 0 0 210.237 1.098 10 0 BDAERN COC(=O)N1CCC[C@@H]1c1cccc(N)n1 ZINC000616607658 350802107 /nfs/dbraw/zinc/80/21/07/350802107.db2.gz WWGCSQDHACAWJD-SECBINFHSA-N 0 0 221.260 1.567 10 0 BDAERN CCOC(=O)N1CC[C@H](c2cnco2)C1 ZINC000616609802 350803446 /nfs/dbraw/zinc/80/34/46/350803446.db2.gz BXHWQPAKFGUKTR-QMMMGPOBSA-N 0 0 210.233 1.620 10 0 BDAERN NC(=O)N1CCC[C@H]1c1ccccc1CCO ZINC000616610914 350806882 /nfs/dbraw/zinc/80/68/82/350806882.db2.gz ZRYUOZVDXQFLJH-LBPRGKRZSA-N 0 0 234.299 1.437 10 0 BDAERN CC(C)[C@@H](C1CCC1)N1CCC(=O)C1=O ZINC000306678488 350832778 /nfs/dbraw/zinc/83/27/78/350832778.db2.gz BELITSHMNUJBBK-NSHDSACASA-N 0 0 209.289 1.613 10 0 BDAERN [NH3+]CCN1CC[C@@H](c2cccc(C(=O)[O-])c2)C1 ZINC000616614621 350836345 /nfs/dbraw/zinc/83/63/45/350836345.db2.gz SHFHNSLIJUGMEO-GFCCVEGCSA-N 0 0 234.299 1.133 10 0 BDAERN C[C@@H]1CCO[C@H]1[C@H](NN)c1ccsn1 ZINC000306682936 350839598 /nfs/dbraw/zinc/83/95/98/350839598.db2.gz TYGGYPPSBYCRTR-FTLITQJKSA-N 0 0 213.306 1.073 10 0 BDAERN CC(=O)N1CCCC[C@@H]1c1ccccc1C(N)=O ZINC000616614994 350843518 /nfs/dbraw/zinc/84/35/18/350843518.db2.gz OMSLHBNJSSIVTM-CYBMUJFWSA-N 0 0 246.310 1.859 10 0 BDAERN CS(=O)(=O)N1CCCC[C@@H]1c1ccncc1 ZINC000616615632 350848819 /nfs/dbraw/zinc/84/88/19/350848819.db2.gz RHVUDRKTQQUZOA-LLVKDONJSA-N 0 0 240.328 1.568 10 0 BDAERN CC(=O)N1CCCC[C@H]1c1cccc(N)n1 ZINC000616616002 350851737 /nfs/dbraw/zinc/85/17/37/350851737.db2.gz KBBDUBBYCDDWAG-NSHDSACASA-N 0 0 219.288 1.737 10 0 BDAERN CO[C@@H]1COCC[C@@]1(O)C1CCCC1 ZINC000306704664 350852093 /nfs/dbraw/zinc/85/20/93/350852093.db2.gz JYWGQGWTQNTEMM-GHMZBOCLSA-N 0 0 200.278 1.343 10 0 BDAERN ON[C@@H](c1cccc(O)c1)C(F)(F)F ZINC000306703603 350852550 /nfs/dbraw/zinc/85/25/50/350852550.db2.gz GXFSPIFFKQDRJH-ZETCQYMHSA-N 0 0 207.151 1.974 10 0 BDAERN CS(=O)(=O)N1CCCC[C@H]1OC(F)(F)F ZINC000616615987 350852596 /nfs/dbraw/zinc/85/25/96/350852596.db2.gz JJPLWPGWFYPUAH-ZCFIWIBFSA-N 0 0 247.238 1.294 10 0 BDAERN Cc1nonc1COc1ccccc1N ZINC000023993753 180514391 /nfs/dbraw/zinc/51/43/91/180514391.db2.gz JYGGURYJXDXJGV-UHFFFAOYSA-N 0 0 205.217 1.539 10 0 BDAERN CC(=O)N1CCCC[C@H]1c1cccnn1 ZINC000616616553 350856090 /nfs/dbraw/zinc/85/60/90/350856090.db2.gz YQFFDPCGEGSCRK-NSHDSACASA-N 0 0 205.261 1.550 10 0 BDAERN COc1cnn(C)c1C(=O)C(C)(C)F ZINC000306709299 350860047 /nfs/dbraw/zinc/86/00/47/350860047.db2.gz OYQOLBCQHSLMFW-UHFFFAOYSA-N 0 0 200.213 1.360 10 0 BDAERN CCOC(=O)N1CCC[C@H](c2ncccn2)C1 ZINC000616617136 350862247 /nfs/dbraw/zinc/86/22/47/350862247.db2.gz IVQOEQQRRIAOSL-JTQLQIEISA-N 0 0 235.287 1.813 10 0 BDAERN C[C@@H]1SCCS[C@H]1[C@H](NN)C1CCC1 ZINC000253015209 350917937 /nfs/dbraw/zinc/91/79/37/350917937.db2.gz UYWCMJFQVQHZDP-FXBDTBDDSA-N 0 0 232.418 1.856 10 0 BDAERN C[C@H]([C@H](C)C(=O)[O-])[N@@H+]1CCS[C@@H](C)[C@H]1C ZINC000253066044 350918153 /nfs/dbraw/zinc/91/81/53/350918153.db2.gz IWFVFBRGVRSTKS-JLIMGVALSA-N 0 0 231.361 1.921 10 0 BDAERN NC(=O)N1CCC(c2cccc(N)c2)CC1 ZINC000616619199 350926651 /nfs/dbraw/zinc/92/66/51/350926651.db2.gz AWWPRFQPDXHJCV-UHFFFAOYSA-N 0 0 219.288 1.527 10 0 BDAERN O=Cc1cn(C[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000306741878 350931767 /nfs/dbraw/zinc/93/17/67/350931767.db2.gz VDNGXQFRCFLRNK-MWLCHTKSSA-N 0 0 208.261 1.247 10 0 BDAERN [NH3+]CCN1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000616620171 350934465 /nfs/dbraw/zinc/93/44/65/350934465.db2.gz GSGMLDRVQDTVKJ-ZDUSSCGKSA-N 0 0 248.326 1.523 10 0 BDAERN C[C@H]1CCN(C(=O)NCc2ccccc2)CC[NH2+]1 ZINC000306748984 350934607 /nfs/dbraw/zinc/93/46/07/350934607.db2.gz JYTIFTLEAWAGLB-LBPRGKRZSA-N 0 0 247.342 1.580 10 0 BDAERN C[C@]1(c2ncc(N)c(=O)[nH]2)CCCS1 ZINC000306712461 350873351 /nfs/dbraw/zinc/87/33/51/350873351.db2.gz UGONIZXVTFSFHG-SECBINFHSA-N 0 0 211.290 1.507 10 0 BDAERN COc1nc([C@@H](O)[C@H]2CCCO2)cs1 ZINC000306714475 350875025 /nfs/dbraw/zinc/87/50/25/350875025.db2.gz XCBHOIXVTFLRNF-HTQZYQBOSA-N 0 0 215.274 1.364 10 0 BDAERN OCC1CN(c2csc(Cl)n2)C1 ZINC000306720350 350879119 /nfs/dbraw/zinc/87/91/19/350879119.db2.gz ZJNOHXPNOIICHI-UHFFFAOYSA-N 0 0 204.682 1.225 10 0 BDAERN Cc1ccccc1[C@H](N)c1csnn1 ZINC000159660889 350964624 /nfs/dbraw/zinc/96/46/24/350964624.db2.gz PIDSTOSLMJZFRZ-JTQLQIEISA-N 0 0 205.286 1.895 10 0 BDAERN O[C@@H](Cc1cncs1)c1cccnc1 ZINC000159662979 350967651 /nfs/dbraw/zinc/96/76/51/350967651.db2.gz HTCDJNMQBIFVGW-JTQLQIEISA-N 0 0 206.270 1.814 10 0 BDAERN CN[C@H](c1csnn1)c1cccnc1 ZINC000159850677 351007891 /nfs/dbraw/zinc/00/78/91/351007891.db2.gz JOFRBDQSQMJLPC-VIFPVBQESA-N 0 0 206.274 1.242 10 0 BDAERN Cc1cccc(C(=O)NC(N)=O)c1Cl ZINC000129175386 351007959 /nfs/dbraw/zinc/00/79/59/351007959.db2.gz SJRMHVRRWXSBFJ-UHFFFAOYSA-N 0 0 212.636 1.457 10 0 BDAERN Cn1cncc1[C@@H](O)Cc1cncs1 ZINC000159672241 350971752 /nfs/dbraw/zinc/97/17/52/350971752.db2.gz ITFBTZMHIHJCHV-VIFPVBQESA-N 0 0 209.274 1.153 10 0 BDAERN CC[C@H]1NC(=O)C[C@H]1c1nc(C)cs1 ZINC000159692601 350974971 /nfs/dbraw/zinc/97/49/71/350974971.db2.gz MTEFFZJCIXBBJF-HTQZYQBOSA-N 0 0 210.302 1.834 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(Br)c[nH]1 ZINC000052292780 350981708 /nfs/dbraw/zinc/98/17/08/350981708.db2.gz WMKWQRYZPTYOFV-VDTYLAMSSA-N 0 0 243.104 1.915 10 0 BDAERN OC1(C2CC2)CN(Cc2cncs2)C1 ZINC000159752056 350994865 /nfs/dbraw/zinc/99/48/65/350994865.db2.gz DLEAYAGVWBYBFV-UHFFFAOYSA-N 0 0 210.302 1.100 10 0 BDAERN COC1([C@@H](O)C(C)(C)C)CCOCC1 ZINC000159764148 350996355 /nfs/dbraw/zinc/99/63/55/350996355.db2.gz YZRAWIYRELRHGS-VIFPVBQESA-N 0 0 202.294 1.589 10 0 BDAERN COC(=O)N1CCC(c2ccno2)CC1 ZINC000616621238 351004664 /nfs/dbraw/zinc/00/46/64/351004664.db2.gz 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ZINC000075979699 370196190 /nfs/dbraw/zinc/19/61/90/370196190.db2.gz MQUGORPOHVARML-GXSJLCMTSA-N 0 0 226.320 1.605 10 0 BDAERN Cc1cc(C)nc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000309925907 370275950 /nfs/dbraw/zinc/27/59/50/370275950.db2.gz VHISQMLWSYCUFX-QWRGUYRKSA-N 0 0 221.304 1.809 10 0 BDAERN O=C(N[C@H]1CCC[C@H](O)C1)C1CCCC1 ZINC000077102458 370394522 /nfs/dbraw/zinc/39/45/22/370394522.db2.gz DWUWRNNPPNDNEC-QWRGUYRKSA-N 0 0 211.305 1.596 10 0 BDAERN CCC(CC)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000077102449 370394556 /nfs/dbraw/zinc/39/45/56/370394556.db2.gz ZNUIIQVANLZEEV-MNOVXSKESA-N 0 0 213.321 1.842 10 0 BDAERN Nc1c(F)c(O)ccc1Br ZINC000215309836 370481418 /nfs/dbraw/zinc/48/14/18/370481418.db2.gz UTDNFUIRXKEKBX-UHFFFAOYSA-N 0 0 206.014 1.876 10 0 BDAERN Nc1cc(O)c(F)c(Br)c1 ZINC000215309638 370481533 /nfs/dbraw/zinc/48/15/33/370481533.db2.gz XJKIGWRZGLNIMQ-UHFFFAOYSA-N 0 0 206.014 1.876 10 0 BDAERN COC(=O)C[C@@H]1CC(=O)C1(Cl)Cl ZINC000114530665 370572117 /nfs/dbraw/zinc/57/21/17/370572117.db2.gz 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243.310 1.916 10 0 BDAERN Nc1c(Nc2ccccc2)nc[nH]c1=O ZINC000040781094 181671089 /nfs/dbraw/zinc/67/10/89/181671089.db2.gz PTIOXTGTNXMDMP-UHFFFAOYSA-N 0 0 202.217 1.096 10 0 BDAERN Nc1c[nH]c(C(=O)Nc2cccc(F)c2)c1 ZINC000036861219 181673004 /nfs/dbraw/zinc/67/30/04/181673004.db2.gz BGPUSIDOTRDZOM-UHFFFAOYSA-N 0 0 219.219 1.988 10 0 BDAERN Nc1cc(-c2ccco2)nn1-c1ncccn1 ZINC000035731038 181674715 /nfs/dbraw/zinc/67/47/15/181674715.db2.gz SDDADCQZJTVYOW-UHFFFAOYSA-N 0 0 227.227 1.505 10 0 BDAERN Nc1cc(Br)c2c(c1)NC(=O)CO2 ZINC000062533777 181677851 /nfs/dbraw/zinc/67/78/51/181677851.db2.gz OGQOJMAQFUVNCR-UHFFFAOYSA-N 0 0 243.060 1.362 10 0 BDAERN Nc1cc(F)ccc1NC[C@@H]1CCOC1 ZINC000061146661 181687589 /nfs/dbraw/zinc/68/75/89/181687589.db2.gz VVLAUDRRSFEWDJ-QMMMGPOBSA-N 0 0 210.252 1.856 10 0 BDAERN Nc1cc(NC(=O)CCn2cncn2)ccc1F ZINC000022162322 181689302 /nfs/dbraw/zinc/68/93/02/181689302.db2.gz TZHFDZCUWKKWFY-UHFFFAOYSA-N 0 0 249.249 1.028 10 0 BDAERN Nc1c(Br)cnc2cnccc12 ZINC000039117949 181666144 /nfs/dbraw/zinc/66/61/44/181666144.db2.gz NSJUNYJMSGPSII-UHFFFAOYSA-N 0 0 224.061 1.975 10 0 BDAERN Nc1ccc(-c2cccc(O)c2)c2c1C(=O)NC2 ZINC000089211296 181694867 /nfs/dbraw/zinc/69/48/67/181694867.db2.gz NTPFEUTXQFGQIJ-UHFFFAOYSA-N 0 0 240.262 1.885 10 0 BDAERN Nc1ccc(-c2cncc(Cl)n2)nn1 ZINC000072204460 181694996 /nfs/dbraw/zinc/69/49/96/181694996.db2.gz HZMIYLXEWFPWDN-UHFFFAOYSA-N 0 0 207.624 1.169 10 0 BDAERN Nc1ccc(Br)c(C=O)c1 ZINC000082383453 181698420 /nfs/dbraw/zinc/69/84/20/181698420.db2.gz QTEHOADNTBMPDY-UHFFFAOYSA-N 0 0 200.035 1.844 10 0 BDAERN Nc1ccc(NC(=O)Cc2cccs2)nc1 ZINC000036904002 181714428 /nfs/dbraw/zinc/71/44/28/181714428.db2.gz QMMJFXIBNMOHRQ-UHFFFAOYSA-N 0 0 233.296 1.907 10 0 BDAERN Nc1cccc(F)c1-c1nnc2cnccn21 ZINC000035452310 181745201 /nfs/dbraw/zinc/74/52/01/181745201.db2.gz JAZMMSMSHSYYTL-UHFFFAOYSA-N 0 0 229.218 1.513 10 0 BDAERN Nc1ccc(OC[C@H]2CCCCO2)c2nonc21 ZINC000035675922 181722546 /nfs/dbraw/zinc/72/25/46/181722546.db2.gz SUSAKFHHKJVIHD-MRVPVSSYSA-N 0 0 249.270 1.753 10 0 BDAERN Nc1ccc(OC[C@H]2CCOC2)c(F)c1 ZINC000041045926 181722887 /nfs/dbraw/zinc/72/28/87/181722887.db2.gz MXYQGIVONVFZEN-QMMMGPOBSA-N 0 0 211.236 1.823 10 0 BDAERN Nc1ccc(Sc2nncs2)cn1 ZINC000019869403 181725270 /nfs/dbraw/zinc/72/52/70/181725270.db2.gz SZXRQBRLXZVMSO-UHFFFAOYSA-N 0 0 210.287 1.667 10 0 BDAERN Nc1ccsc1C(=O)NCCc1ccco1 ZINC000040336490 181766633 /nfs/dbraw/zinc/76/66/33/181766633.db2.gz DRXZNSLMCRAWSR-UHFFFAOYSA-N 0 0 236.296 1.896 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1Cc1ccccc1 ZINC000021993002 371510143 /nfs/dbraw/zinc/51/01/43/371510143.db2.gz WBKQOGGSUVALRM-QWRGUYRKSA-N 0 0 205.257 1.149 10 0 BDAERN Nc1cnccc1S[C@H]1CCC[C@@H]1O ZINC000037690562 181770849 /nfs/dbraw/zinc/77/08/49/181770849.db2.gz QWSHLXVAEZHJFM-WPRPVWTQSA-N 0 0 210.302 1.669 10 0 BDAERN CCS(=O)(=O)Nc1cc(Cl)ccc1N ZINC000022143320 371522840 /nfs/dbraw/zinc/52/28/40/371522840.db2.gz QSYPBCDJNQNMKF-UHFFFAOYSA-N 0 0 234.708 1.684 10 0 BDAERN Nc1ccccc1CC(=O)NCc1ccncc1 ZINC000020186295 181753886 /nfs/dbraw/zinc/75/38/86/181753886.db2.gz KJXJBPDYKHNRBO-UHFFFAOYSA-N 0 0 241.294 1.523 10 0 BDAERN Nc1ccccc1NC(=O)CCn1cccn1 ZINC000022164293 181755724 /nfs/dbraw/zinc/75/57/24/181755724.db2.gz HYTKCHWCRBFPPV-UHFFFAOYSA-N 0 0 230.271 1.494 10 0 BDAERN Nc1cccnc1[S@](=O)Cc1cccnc1 ZINC000042197883 181759452 /nfs/dbraw/zinc/75/94/52/181759452.db2.gz OARAAPRTPYRFJI-INIZCTEOSA-N 0 0 233.296 1.367 10 0 BDAERN Nc1cccnc1SCCn1cccn1 ZINC000049314742 181759930 /nfs/dbraw/zinc/75/99/30/181759930.db2.gz YLKUVSMVNZLBMT-UHFFFAOYSA-N 0 0 220.301 1.653 10 0 BDAERN Nc1ccn(Cc2cc(F)c(F)cc2F)n1 ZINC000071978682 181760374 /nfs/dbraw/zinc/76/03/74/181760374.db2.gz DVSPRTJZXSXGEC-UHFFFAOYSA-N 0 0 227.189 1.931 10 0 BDAERN CNc1ncc(C)c(OCC(F)F)n1 ZINC000131113958 371559057 /nfs/dbraw/zinc/55/90/57/371559057.db2.gz GMAIFJGSDCGQCV-UHFFFAOYSA-N 0 0 203.192 1.471 10 0 BDAERN CNc1ncc(Cl)c(OCC(F)F)n1 ZINC000131124049 371560572 /nfs/dbraw/zinc/56/05/72/371560572.db2.gz DDCXXEDGUDZMKY-UHFFFAOYSA-N 0 0 223.610 1.816 10 0 BDAERN Nc1ccnc(Sc2ncccn2)n1 ZINC000161757214 371560640 /nfs/dbraw/zinc/56/06/40/371560640.db2.gz LSQVRFLDEGGZST-UHFFFAOYSA-N 0 0 205.246 1.000 10 0 BDAERN CSCC(=O)Nc1ccnc(Cl)n1 ZINC000161780983 371564260 /nfs/dbraw/zinc/56/42/60/371564260.db2.gz RJMRYEGTWDXGPH-UHFFFAOYSA-N 0 0 217.681 1.432 10 0 BDAERN Cc1cnc(C(=O)Cc2cncs2)cn1 ZINC000161817912 371567236 /nfs/dbraw/zinc/56/72/36/371567236.db2.gz MWRRWEGOLAEOBI-UHFFFAOYSA-N 0 0 219.269 1.667 10 0 BDAERN CC(C)(C)OC(=O)N[C@H]1CCCCOC1=O ZINC000002525262 371568203 /nfs/dbraw/zinc/56/82/03/371568203.db2.gz KFRQAZATYIHEDZ-QMMMGPOBSA-N 0 0 229.276 1.607 10 0 BDAERN Nc1n[nH]cc1C(=O)NC[C@@H]1CC=CCC1 ZINC000045649485 181775184 /nfs/dbraw/zinc/77/51/84/181775184.db2.gz HKEIZXYMUCYNJI-MRVPVSSYSA-N 0 0 220.276 1.078 10 0 BDAERN Nc1nc(-c2cccnc2)nc(N2CCCC2)n1 ZINC000003623852 181776885 /nfs/dbraw/zinc/77/68/85/181776885.db2.gz IMUIJUULNYJRNM-UHFFFAOYSA-N 0 0 242.286 1.116 10 0 BDAERN Cc1cc(C)n(Cc2ccc(C=O)o2)n1 ZINC000002557854 371583848 /nfs/dbraw/zinc/58/38/48/371583848.db2.gz CGGACEMVJBEGCE-UHFFFAOYSA-N 0 0 204.229 1.954 10 0 BDAERN Nc1nc(C(F)(F)F)nc(Cl)c1N ZINC000001686744 181781517 /nfs/dbraw/zinc/78/15/17/181781517.db2.gz ZJMHKSNURAZUDJ-UHFFFAOYSA-N 0 0 212.562 1.313 10 0 BDAERN Cc1csc(C[C@]2(C(=O)[O-])CCC[NH2+]2)n1 ZINC000215593835 371594552 /nfs/dbraw/zinc/59/45/52/371594552.db2.gz NWPLUKPGHQFLBW-JTQLQIEISA-N 0 0 226.301 1.201 10 0 BDAERN C[NH+](C)Cc1c([O-])c2ccccc2[nH]c1=O ZINC000028355322 371597009 /nfs/dbraw/zinc/59/70/09/371597009.db2.gz WHWDCWHESYCXLR-UHFFFAOYSA-N 0 0 218.256 1.295 10 0 BDAERN C[C@H](O)CCc1nnc2cncc(Cl)n21 ZINC000162051981 371606267 /nfs/dbraw/zinc/60/62/67/371606267.db2.gz QMIUIHNXZRJSEQ-LURJTMIESA-N 0 0 226.667 1.091 10 0 BDAERN C[C@@H](O)CCc1nnc2cncc(Cl)n21 ZINC000162052107 371606337 /nfs/dbraw/zinc/60/63/37/371606337.db2.gz QMIUIHNXZRJSEQ-ZCFIWIBFSA-N 0 0 226.667 1.091 10 0 BDAERN Nc1cnn(CC(=O)NCC2CCCCC2)c1 ZINC000035321242 181771914 /nfs/dbraw/zinc/77/19/14/181771914.db2.gz VNKTZJNSIQUCSR-UHFFFAOYSA-N 0 0 236.319 1.162 10 0 BDAERN Nc1cnn(CC(=O)OC2CCCCCC2)c1 ZINC000041067576 181772213 /nfs/dbraw/zinc/77/22/13/181772213.db2.gz HMLJRRUBCAOYQZ-UHFFFAOYSA-N 0 0 237.303 1.731 10 0 BDAERN O=C(Nc1cncc(Cl)n1)c1cc[nH]n1 ZINC000162216250 371630485 /nfs/dbraw/zinc/63/04/85/371630485.db2.gz FBNSPHKYUUZZTP-UHFFFAOYSA-N 0 0 223.623 1.105 10 0 BDAERN CC[C@@H](O)CNc1nc(Cl)ncc1F ZINC000230012204 371634377 /nfs/dbraw/zinc/63/43/77/371634377.db2.gz WEZIYGBPVZXMPT-RXMQYKEDSA-N 0 0 219.647 1.452 10 0 BDAERN CC[C@@H](O)CNc1cc(C)nc(Cl)n1 ZINC000230011936 371635132 /nfs/dbraw/zinc/63/51/32/371635132.db2.gz OSLGSSJWYYJGOF-SSDOTTSWSA-N 0 0 215.684 1.621 10 0 BDAERN O=C1CCN(c2cc(F)cc(Cl)c2)C1=O ZINC000230019308 371637315 /nfs/dbraw/zinc/63/73/15/371637315.db2.gz FGABTCCZPDQGRZ-UHFFFAOYSA-N 0 0 227.622 1.785 10 0 BDAERN CCN(C)c1noc([C@@H]2CCCC2=O)n1 ZINC000162288592 371646782 /nfs/dbraw/zinc/64/67/82/371646782.db2.gz RRHRFDLVBYATQV-SSDOTTSWSA-N 0 0 209.249 1.362 10 0 BDAERN COC(=O)C(=O)NC1CCCCCCC1 ZINC000162300926 371649804 /nfs/dbraw/zinc/64/98/04/371649804.db2.gz DJYADRCHKPFSMF-UHFFFAOYSA-N 0 0 213.277 1.389 10 0 BDAERN Cc1ccc([C@@H](N)c2nccs2)cn1 ZINC000162314109 371655783 /nfs/dbraw/zinc/65/57/83/371655783.db2.gz LFNFWFMPRQCAQJ-SECBINFHSA-N 0 0 205.286 1.895 10 0 BDAERN COC(=O)c1nnc(-c2ccoc2C)o1 ZINC000162328204 371658761 /nfs/dbraw/zinc/65/87/61/371658761.db2.gz OJYYUIQSQDGKOZ-UHFFFAOYSA-N 0 0 208.173 1.425 10 0 BDAERN C[C@H]1CSCC[N@@H+]1[C@@H](C(=O)[O-])C1CC1 ZINC000226493496 371679863 /nfs/dbraw/zinc/67/98/63/371679863.db2.gz RAAKLKSISLTIEQ-IONNQARKSA-N 0 0 215.318 1.287 10 0 BDAERN Nc1cnc(NCC[C@H]2CCCO2)s1 ZINC000226737706 371733226 /nfs/dbraw/zinc/73/32/26/371733226.db2.gz BGRUSTZMGSURMI-SSDOTTSWSA-N 0 0 213.306 1.706 10 0 BDAERN Nc1csc([C@H]2CSCCO2)n1 ZINC000131823172 371686847 /nfs/dbraw/zinc/68/68/47/371686847.db2.gz XGJZUKAZLOJRCS-RXMQYKEDSA-N 0 0 202.304 1.530 10 0 BDAERN C[C@@H](CO)Sc1cc(Cl)ncn1 ZINC000162489009 371696445 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/nfs/dbraw/zinc/50/96/11/385509611.db2.gz UOJJILGJLLZNEF-SECBINFHSA-N 0 0 226.320 1.017 10 0 BDAERN Cc1ccc(C)c([C@H]2NC(=O)[C@H]3COCCN32)c1 ZINC000180270047 385518156 /nfs/dbraw/zinc/51/81/56/385518156.db2.gz YJSNHYOCXUBMHN-OLZOCXBDSA-N 0 0 246.310 1.133 10 0 BDAERN COC(=O)[C@H]1CC[C@H]1C(=O)NC1CCCCC1 ZINC000408063059 385514158 /nfs/dbraw/zinc/51/41/58/385514158.db2.gz OVFPOUJJVGIKGJ-MNOVXSKESA-N 0 0 239.315 1.635 10 0 BDAERN COc1c(O)c(Br)ccc1CO ZINC000258143203 385542820 /nfs/dbraw/zinc/54/28/20/385542820.db2.gz JCBXCOFCEHYHTE-UHFFFAOYSA-N 0 0 233.061 1.656 10 0 BDAERN CCn1cc(CO)nc1Br ZINC000258154095 385543460 /nfs/dbraw/zinc/54/34/60/385543460.db2.gz LJSZERBKMDZOGL-UHFFFAOYSA-N 0 0 205.055 1.158 10 0 BDAERN COC(=O)[C@@H](NC(C)=O)c1ccc(Cl)cc1 ZINC000197913908 385543912 /nfs/dbraw/zinc/54/39/12/385543912.db2.gz OCFZARQUBOGKTH-JTQLQIEISA-N 0 0 241.674 1.690 10 0 BDAERN C[C@H]1CC(C(=O)NC(C)(C)CCO)C[C@H](C)O1 ZINC000408136817 385560573 /nfs/dbraw/zinc/56/05/73/385560573.db2.gz 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1.739 10 0 BDAERN COC(=O)Cc1c(C)cc(OC)cc1OC ZINC000259166087 385675673 /nfs/dbraw/zinc/67/56/73/385675673.db2.gz PEVQJMRXWOKQHM-UHFFFAOYSA-N 0 0 224.256 1.728 10 0 BDAERN C[C@@H](O)c1ccc(N2CCOCC2)c(N)c1 ZINC000253577039 385683639 /nfs/dbraw/zinc/68/36/39/385683639.db2.gz WOLYIDSQBKUDBH-SECBINFHSA-N 0 0 222.288 1.159 10 0 BDAERN Cc1cnc(N[C@@H]2CCCn3ncnc32)nc1 ZINC000270209361 385685223 /nfs/dbraw/zinc/68/52/23/385685223.db2.gz FVSCCZORJDQNFV-SECBINFHSA-N 0 0 230.275 1.324 10 0 BDAERN COCc1cnc(CNCC(F)(F)F)s1 ZINC000336739285 385688401 /nfs/dbraw/zinc/68/84/01/385688401.db2.gz SJAVFGNTDJFZOO-UHFFFAOYSA-N 0 0 240.250 1.941 10 0 BDAERN COC[C@@H](C)C(=O)Nc1ccc2c(c1)N(C)CC2 ZINC000183014560 385730334 /nfs/dbraw/zinc/73/03/34/385730334.db2.gz FNGPHDOVJPEPLU-SNVBAGLBSA-N 0 0 248.326 1.900 10 0 BDAERN Fc1cccc2nc(Br)nn21 ZINC000306773229 385740660 /nfs/dbraw/zinc/74/06/60/385740660.db2.gz UGJADGXBRHZZBR-UHFFFAOYSA-N 0 0 216.013 1.631 10 0 BDAERN COC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000616621291 385747693 /nfs/dbraw/zinc/74/76/93/385747693.db2.gz NAGJNCKOFCHWME-UHFFFAOYSA-N 0 0 209.249 1.356 10 0 BDAERN CN1CC[C@@H](c2nnc(Cl)s2)C1 ZINC000306780758 385747749 /nfs/dbraw/zinc/74/77/49/385747749.db2.gz DTKLDEWZQANKSV-RXMQYKEDSA-N 0 0 203.698 1.611 10 0 BDAERN COC(=O)[C@@]1(C)CCCN1CCOC(C)(C)C ZINC000186319620 385756211 /nfs/dbraw/zinc/75/62/11/385756211.db2.gz UHVQHLIKACSNEB-CYBMUJFWSA-N 0 0 243.347 1.829 10 0 BDAERN CCOC(=O)N1CC[C@H](O)C(C)(C)C1 ZINC000259202445 385786887 /nfs/dbraw/zinc/78/68/87/385786887.db2.gz PUJOWOMFAZKNKP-QMMMGPOBSA-N 0 0 201.266 1.236 10 0 BDAERN CCOCc1csc(=NC(C)C)[nH]1 ZINC000336655611 385765534 /nfs/dbraw/zinc/76/55/34/385765534.db2.gz PDJBQLWBPAKJEI-UHFFFAOYSA-N 0 0 200.307 1.922 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1ccc(N)c(C(N)=O)c1 ZINC000052300314 385723626 /nfs/dbraw/zinc/72/36/26/385723626.db2.gz PBMGORPFUJFIBZ-LDWIPMOCSA-N 0 0 205.261 1.188 10 0 BDAERN CC(C)(C)CS(=O)(=O)N1CC[C@@H](CCO)C1 ZINC000159742653 385727096 /nfs/dbraw/zinc/72/70/96/385727096.db2.gz 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QDTCJHHXSHEFRM-RKDXNWHRSA-N 0 0 243.738 1.683 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1Cc1ccnc(N)c1 ZINC000299320709 176347478 /nfs/dbraw/zinc/34/74/78/176347478.db2.gz PHFZXQCLHUSNNG-NXEZZACHSA-N 0 0 221.304 1.273 10 0 BDAERN C[C@@H]1CS(=O)(=O)c2ccc(Cl)cc2C1=O ZINC000000107196 176348989 /nfs/dbraw/zinc/34/89/89/176348989.db2.gz MJVFFXNDBVFGRE-ZCFIWIBFSA-N 0 0 244.699 1.946 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)CCc1cccc(N)c1 ZINC000052298416 176399323 /nfs/dbraw/zinc/39/93/23/176399323.db2.gz XMWBXUYEOWGLPQ-SKDRFNHKSA-N 0 0 218.300 1.726 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(F)cc1 ZINC000076099789 176399914 /nfs/dbraw/zinc/39/99/14/176399914.db2.gz WWTJGEOSPYKZKX-XCBNKYQSSA-N 0 0 236.246 1.289 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 ZINC000120325173 176401971 /nfs/dbraw/zinc/40/19/71/176401971.db2.gz JOPBGYJGBHWMII-YJQGPUDQSA-N 0 0 238.331 1.652 10 0 BDAERN C[C@@H]1C[C@H]1NC(=O)c1cn(C)nc1[C@@H]1CCOC1 ZINC000275464051 176446014 /nfs/dbraw/zinc/44/60/14/176446014.db2.gz HRKVRYRRFYSALV-FXPVBKGRSA-N 0 0 249.314 1.062 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1cccc(CO)c1 ZINC000190639321 176463976 /nfs/dbraw/zinc/46/39/76/176463976.db2.gz IBKNSYSUUCNGOB-GWCFXTLKSA-N 0 0 249.310 1.933 10 0 BDAERN CC(C)(C)[C@H](O)CNc1ncccc1C(=O)[O-] ZINC000324604784 487634083 /nfs/dbraw/zinc/63/40/83/487634083.db2.gz JZCLVJGUYILVQK-SECBINFHSA-N 0 0 238.287 1.599 10 0 BDAERN C[C@@](C(=O)[O-])(c1ccncc1)[NH+]1CCCC1 ZINC000037359970 176509055 /nfs/dbraw/zinc/50/90/55/176509055.db2.gz LSQQAGQFZWZJBE-LBPRGKRZSA-N 0 0 220.272 1.477 10 0 BDAERN C[C@@]([NH3+])(Cc1ccc(Cl)nc1)C(=O)[O-] ZINC000075624667 176511872 /nfs/dbraw/zinc/51/18/72/176511872.db2.gz KAGHWCDTDVPRKO-SECBINFHSA-N 0 0 214.652 1.080 10 0 BDAERN C[C@H](CCCC[NH3+])N=c1nc(C2CC2)[n-]s1 ZINC000336653947 176617695 /nfs/dbraw/zinc/61/76/95/176617695.db2.gz JRSBLBBDNZOJBZ-MRVPVSSYSA-N 0 0 240.376 1.767 10 0 BDAERN C[C@H](CNc1ccc(F)c(F)c1)C(N)=O ZINC000037227288 176686406 /nfs/dbraw/zinc/68/64/06/176686406.db2.gz SDCRYQMDTHKHSJ-ZCFIWIBFSA-N 0 0 214.215 1.498 10 0 BDAERN C[C@H](Cc1ccc2c(c1)OCO2)N(C)C=O ZINC000096326983 176722746 /nfs/dbraw/zinc/72/27/46/176722746.db2.gz ZXCMMCGXHJITQT-SECBINFHSA-N 0 0 221.256 1.435 10 0 BDAERN C[C@H](NC(=O)c1ccc(F)nc1)[C@H]1CCCO1 ZINC000070081939 176818622 /nfs/dbraw/zinc/81/86/22/176818622.db2.gz RIDNWAHAMWOZFL-WCBMZHEXSA-N 0 0 238.262 1.518 10 0 BDAERN C[C@H](NC(=O)c1ccncc1F)[C@H]1CCCO1 ZINC000226217438 176820975 /nfs/dbraw/zinc/82/09/75/176820975.db2.gz ZUXCTZQETNZIFA-GZMMTYOYSA-N 0 0 238.262 1.518 10 0 BDAERN C[C@H](NC(=O)c1[nH]nc2ccc(N)cc21)C1CC1 ZINC000048278165 176823168 /nfs/dbraw/zinc/82/31/68/176823168.db2.gz BPCYSXGARFTHTK-ZETCQYMHSA-N 0 0 244.298 1.673 10 0 BDAERN C[C@H](Nc1nncs1)[C@@H]1CCCCO1 ZINC000307478780 176941080 /nfs/dbraw/zinc/94/10/80/176941080.db2.gz IYZQDTFFALBEJS-YUMQZZPRSA-N 0 0 213.306 1.908 10 0 BDAERN C[C@H](Nc1ccccc1)C(=O)N1CCOCC1 ZINC000055420914 176936567 /nfs/dbraw/zinc/93/65/67/176936567.db2.gz LKTOJMKNGGRXOF-NSHDSACASA-N 0 0 234.299 1.346 10 0 BDAERN C[C@H](Nc1ccnc(Cl)n1)c1nncn1C ZINC000051850370 176937292 /nfs/dbraw/zinc/93/72/92/176937292.db2.gz BLKCUWPBVVFSBA-LURJTMIESA-N 0 0 238.682 1.432 10 0 BDAERN C[C@@H](O)[C@H](C)Nc1ncc(Cl)cn1 ZINC000306226584 176938119 /nfs/dbraw/zinc/93/81/19/176938119.db2.gz WBKPGBCGCVLRQR-NTSWFWBYSA-N 0 0 201.657 1.311 10 0 BDAERN C[C@H](O)C(=O)Nc1ccc(Cl)c(N)c1 ZINC000036949379 176945691 /nfs/dbraw/zinc/94/56/91/176945691.db2.gz CMPPZBZHKRVFGE-YFKPBYRVSA-N 0 0 214.652 1.242 10 0 BDAERN C[C@H](O)COCc1ccc(COC[C@H](C)O)o1 ZINC000038644060 176993053 /nfs/dbraw/zinc/99/30/53/176993053.db2.gz RJNFHXTVHNEURU-UWVGGRQHSA-N 0 0 244.287 1.074 10 0 BDAERN C[C@@H](Nc1ccc(Cl)cn1)[C@H](C)O ZINC000307300904 177005019 /nfs/dbraw/zinc/00/50/19/177005019.db2.gz SUSXFQUEKUMJBG-RQJHMYQMSA-N 0 0 200.669 1.916 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)COCc1ccccc1 ZINC000307618303 177010190 /nfs/dbraw/zinc/01/01/90/177010190.db2.gz SXZVBMKAQAKPHA-QWRGUYRKSA-N 0 0 237.299 1.089 10 0 BDAERN C[C@H](Sc1ccc(F)cc1N)C(N)=O ZINC000037195113 177029289 /nfs/dbraw/zinc/02/92/89/177029289.db2.gz IATZYLUQAUCVAB-YFKPBYRVSA-N 0 0 214.265 1.374 10 0 BDAERN C[C@H](Sc1ccc(N)nc1)C(=O)N(C)C ZINC000037192581 177029294 /nfs/dbraw/zinc/02/92/94/177029294.db2.gz LPVMJTNEOKRNFS-ZETCQYMHSA-N 0 0 225.317 1.233 10 0 BDAERN C[C@H](Sc1nc2cc(N)ccc2[nH]1)C(N)=O ZINC000042142388 177029864 /nfs/dbraw/zinc/02/98/64/177029864.db2.gz VTGBTACTOUZGFI-YFKPBYRVSA-N 0 0 236.300 1.111 10 0 BDAERN C[C@H](c1ccccc1)[C@@H]([NH3+])c1nnn[n-]1 ZINC000041046536 177040070 /nfs/dbraw/zinc/04/00/70/177040070.db2.gz HMRALZWAXGNQKU-VXNVDRBHSA-N 0 0 203.249 1.003 10 0 BDAERN C[C@H](c1ccccc1)[C@@H](C(=O)[O-])[NH+](C)C ZINC000041046482 177040559 /nfs/dbraw/zinc/04/05/59/177040559.db2.gz FHMGMMLPEVANIB-KOLCDFICSA-N 0 0 207.273 1.805 10 0 BDAERN C[C@H](c1nc2ccccc2n1C)n1nccc1N ZINC000022163013 177054005 /nfs/dbraw/zinc/05/40/05/177054005.db2.gz ABMQUTZCKIDZEG-SECBINFHSA-N 0 0 241.298 1.961 10 0 BDAERN C[C@H]1C(=O)N(c2cccc(N)c2)C(=O)N1C ZINC000054069580 177057978 /nfs/dbraw/zinc/05/79/78/177057978.db2.gz PCVLNDSIZDLUHB-ZETCQYMHSA-N 0 0 219.244 1.056 10 0 BDAERN C[C@H]1CCCC[C@@H]1N(C)C(=O)C(C)(C)[NH3+] ZINC000042288497 177081347 /nfs/dbraw/zinc/08/13/47/177081347.db2.gz OACTXZCYBMTJRU-UWVGGRQHSA-N 0 0 212.337 1.761 10 0 BDAERN C[C@H]1CCCN(C(=O)c2cccnc2N)[C@H]1C ZINC000050705156 177095342 /nfs/dbraw/zinc/09/53/42/177095342.db2.gz JUBQQWJFHKGVDN-UWVGGRQHSA-N 0 0 233.315 1.924 10 0 BDAERN C[C@@H]1CCC[C@H](C)N1C(=O)c1nonc1N ZINC000054419861 177116267 /nfs/dbraw/zinc/11/62/67/177116267.db2.gz SNRYBMLBCIVNQZ-KNVOCYPGSA-N 0 0 224.264 1.055 10 0 BDAERN C[C@@H]1CCC[C@H](C)N1Cc1nnsc1N ZINC000050792792 177117428 /nfs/dbraw/zinc/11/74/28/177117428.db2.gz BRUDOVGXEKDMPI-OCAPTIKFSA-N 0 0 226.349 1.883 10 0 BDAERN C[C@H]1CCC[C@H](C)N1C(=O)Cn1cc(N)cn1 ZINC000035320921 177131454 /nfs/dbraw/zinc/13/14/54/177131454.db2.gz DIHRGSNVYQXOBE-UWVGGRQHSA-N 0 0 236.319 1.255 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)N(C)Cc1cc[nH]n1 ZINC000336560138 177139276 /nfs/dbraw/zinc/13/92/76/177139276.db2.gz ITHLBTMXAQATMG-GXSJLCMTSA-N 0 0 221.304 1.804 10 0 BDAERN C[C@H]1CCC[C@](CO)(NCc2csnn2)C1 ZINC000053116464 177143453 /nfs/dbraw/zinc/14/34/53/177143453.db2.gz HEUJSLMYHDOYMW-ONGXEEELSA-N 0 0 241.360 1.569 10 0 BDAERN C[C@H]1CCC[C@](CO)(NC(=O)[C@@H]2CCCO2)C1 ZINC000053104960 177143640 /nfs/dbraw/zinc/14/36/40/177143640.db2.gz IITTWPIKOSWUCL-GVXVVHGQSA-N 0 0 241.331 1.223 10 0 BDAERN C[C@H]1CCN(S(=O)(=O)CC(F)(F)F)C1 ZINC000336492660 177168684 /nfs/dbraw/zinc/16/86/84/177168684.db2.gz IBYXEDYINCHQFY-LURJTMIESA-N 0 0 231.239 1.220 10 0 BDAERN C[C@H]1CCN(c2ccc(C(N)=O)cc2N)C1 ZINC000040717717 177170989 /nfs/dbraw/zinc/17/09/89/177170989.db2.gz BXJSFIUKZCKABM-QMMMGPOBSA-N 0 0 219.288 1.214 10 0 BDAERN C[C@H]1CCN(c2ccc(N)cc2C(N)=O)C1 ZINC000044376093 177171329 /nfs/dbraw/zinc/17/13/29/177171329.db2.gz JBIPAYGBRSEFAF-QMMMGPOBSA-N 0 0 219.288 1.214 10 0 BDAERN C[C@H]1CCN(c2noc(C(C)(C)C)n2)C[C@@H]1O ZINC000302163235 177173077 /nfs/dbraw/zinc/17/30/77/177173077.db2.gz QDCHIMNNKJTHIO-IUCAKERBSA-N 0 0 239.319 1.574 10 0 BDAERN C[C@H]1CC[C@H](C(=O)N2CCC=C(F)C2)O1 ZINC000336537035 177196210 /nfs/dbraw/zinc/19/62/10/177196210.db2.gz DDHXTNJYXZGSSF-WCBMZHEXSA-N 0 0 213.252 1.640 10 0 BDAERN C[C@H]1CC[C@H](C(=O)N(C)CC2CCOCC2)O1 ZINC000121763892 177196625 /nfs/dbraw/zinc/19/66/25/177196625.db2.gz RAQXCUZTYXQQQV-CMPLNLGQSA-N 0 0 241.331 1.439 10 0 BDAERN C[C@H]1CC[C@H](C(=O)NCc2ccccn2)O1 ZINC000121839139 177197027 /nfs/dbraw/zinc/19/70/27/177197027.db2.gz MMFMKODFURCBMY-GXSJLCMTSA-N 0 0 220.272 1.265 10 0 BDAERN C[C@H]1CN(C(=O)CCc2ccncn2)C[C@H](C)O1 ZINC000192304746 177215751 /nfs/dbraw/zinc/21/57/51/177215751.db2.gz MEOUIYLAJKSFAJ-QWRGUYRKSA-N 0 0 249.314 1.045 10 0 BDAERN C[C@H]1CN(C(=O)Cc2cccc(O)c2)C[C@H](C)O1 ZINC000042417927 177218475 /nfs/dbraw/zinc/21/84/75/177218475.db2.gz YSVCTWYNENGYPW-QWRGUYRKSA-N 0 0 249.310 1.571 10 0 BDAERN C[C@H]1CN(C(=O)Nc2cnns2)CCS1 ZINC000192357799 177222339 /nfs/dbraw/zinc/22/23/39/177222339.db2.gz KIUGRYRNGXHSDR-LURJTMIESA-N 0 0 244.345 1.507 10 0 BDAERN C[C@H]1CN(C(=O)c2ccc[nH]2)CCS1 ZINC000171576589 177227316 /nfs/dbraw/zinc/22/73/16/177227316.db2.gz CARRCIJKUIFORD-QMMMGPOBSA-N 0 0 210.302 1.592 10 0 BDAERN C[C@H]1CN(C(=O)c2sccc2N)[C@@H](C)CO1 ZINC000040304028 177232690 /nfs/dbraw/zinc/23/26/90/177232690.db2.gz JMQHVURIBDQLKJ-YUMQZZPRSA-N 0 0 240.328 1.580 10 0 BDAERN C[C@H]1C[NH+](CC(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC000011798705 177245426 /nfs/dbraw/zinc/24/54/26/177245426.db2.gz KBKRCKGDEAKBAI-IUCAKERBSA-N 0 0 215.293 1.206 10 0 BDAERN C[C@H]1CN(C[C@@H]2CNc3ccccc3O2)CCO1 ZINC000020072091 177257315 /nfs/dbraw/zinc/25/73/15/177257315.db2.gz JKLRPUQQJCBTBV-RYUDHWBXSA-N 0 0 248.326 1.580 10 0 BDAERN C[C@H]1CN(S(=O)(=O)c2ccoc2)CCS1 ZINC000285146416 177274183 /nfs/dbraw/zinc/27/41/83/177274183.db2.gz KMRUJVJTJUVVKY-QMMMGPOBSA-N 0 0 247.341 1.406 10 0 BDAERN C[C@H]1CN(c2ccc(N)nc2)C[C@H](C)O1 ZINC000019868103 177276957 /nfs/dbraw/zinc/27/69/57/177276957.db2.gz HJSSTXGDOIYXFL-IUCAKERBSA-N 0 0 207.277 1.277 10 0 BDAERN C[C@H]1CN1S(=O)(=O)c1cccnc1Cl ZINC000073640644 177278941 /nfs/dbraw/zinc/27/89/41/177278941.db2.gz CQVIPNJEYAPVIZ-OCAOPBLFSA-N 0 0 232.692 1.128 10 0 BDAERN C[C@H]1CN1S(=O)(=O)c1ccc(Cl)nc1 ZINC000073640655 177279055 /nfs/dbraw/zinc/27/90/55/177279055.db2.gz PIJOCJANSWGNFB-OCAOPBLFSA-N 0 0 232.692 1.128 10 0 BDAERN C[C@H]1COCCN1CCOc1cccc(N)c1 ZINC000035773410 177292366 /nfs/dbraw/zinc/29/23/66/177292366.db2.gz GIGZTYZCFYMDFU-NSHDSACASA-N 0 0 236.315 1.368 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)Cc1ccc(O)cc1 ZINC000157430429 177298592 /nfs/dbraw/zinc/29/85/92/177298592.db2.gz PHQWQNVLXLKGQE-PHIMTYICSA-N 0 0 249.310 1.571 10 0 BDAERN C[C@H]1COC[C@H](C)N1C(=O)c1cscn1 ZINC000130279736 177298962 /nfs/dbraw/zinc/29/89/62/177298962.db2.gz FCAOTQBORYIJOV-YUMQZZPRSA-N 0 0 226.301 1.393 10 0 BDAERN C[C@H]1COC[C@H](C)N1C(=O)c1cncc(O)c1 ZINC000279369511 177299244 /nfs/dbraw/zinc/29/92/44/177299244.db2.gz GTNPSYIEZMBNHC-IUCAKERBSA-N 0 0 236.271 1.037 10 0 BDAERN C[C@@H]1CN(C(=O)c2ccc(O)cc2)[C@@H](C)CO1 ZINC000035788887 177302060 /nfs/dbraw/zinc/30/20/60/177302060.db2.gz VSDCMHHABPSXJS-VHSXEESVSA-N 0 0 235.283 1.642 10 0 BDAERN C[C@@H]1C[C@H](C)CN(C(=O)c2c[nH]nc2N)C1 ZINC000036939724 177311781 /nfs/dbraw/zinc/31/17/81/177311781.db2.gz FICRCSRXQGZOGU-OCAPTIKFSA-N 0 0 222.292 1.110 10 0 BDAERN C[C@@H]1C[C@H](C)CN(Cc2nnsc2N)C1 ZINC000050791954 177315562 /nfs/dbraw/zinc/31/55/62/177315562.db2.gz GMTJRBQGRNECLV-OCAPTIKFSA-N 0 0 226.349 1.598 10 0 BDAERN C[C@H]1C[C@@H]([NH2+]Cc2nnn[n-]2)CC(C)(C)C1 ZINC000044927374 177333900 /nfs/dbraw/zinc/33/39/00/177333900.db2.gz XATBAKKODBQZFY-DTWKUNHWSA-N 0 0 223.324 1.504 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1C ZINC000351806194 177336834 /nfs/dbraw/zinc/33/68/34/177336834.db2.gz JBEIJRPSXRSVEP-YTWAJWBKSA-N 0 0 211.305 1.404 10 0 BDAERN C[C@H]1C[C@@H]1C(=O)N(C)Cc1ccccc1N ZINC000035360693 177339397 /nfs/dbraw/zinc/33/93/97/177339397.db2.gz PYNCBWWOMLVLMS-ONGXEEELSA-N 0 0 218.300 1.883 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)NCc1cccs1 ZINC000170809119 177347079 /nfs/dbraw/zinc/34/70/79/177347079.db2.gz DEUKAGSEETVKNX-CBAPKCEASA-N 0 0 210.302 1.956 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)Cc1cccc(O)c1 ZINC000052293526 177347415 /nfs/dbraw/zinc/34/74/15/177347415.db2.gz NQTMVDHNSIHWGZ-KWQFWETISA-N 0 0 205.257 1.459 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)[C@@H]1CNc2ccccc2O1 ZINC000052289492 177347729 /nfs/dbraw/zinc/34/77/29/177347729.db2.gz UKCBQJWCHCOBKH-PEXQALLHSA-N 0 0 232.283 1.384 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cnc2ccccc2c1O ZINC000171053024 177347896 /nfs/dbraw/zinc/34/78/96/177347896.db2.gz BWPUUIUHMRUZCK-UFBFGSQYSA-N 0 0 242.278 1.666 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cncc(Cl)n1 ZINC000188885618 177348904 /nfs/dbraw/zinc/34/89/04/177348904.db2.gz YPEQBGOIKOBAGI-WDSKDSINSA-N 0 0 211.652 1.268 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1ccncc1Cl ZINC000085704423 177349033 /nfs/dbraw/zinc/34/90/33/177349033.db2.gz ZANIKOZCFPUHKP-RCOVLWMOSA-N 0 0 210.664 1.873 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1n[nH]c2c1CCCCC2 ZINC000191079317 177349655 /nfs/dbraw/zinc/34/96/55/177349655.db2.gz FPUSSRLUWPMDRZ-KWQFWETISA-N 0 0 233.315 1.817 10 0 BDAERN C[C@H]1C[C@@H]1n1nnnc1-c1cc(N)cc(N)c1 ZINC000052298720 177352637 /nfs/dbraw/zinc/35/26/37/177352637.db2.gz AUDLALHRNXQDSW-WKEGUHRASA-N 0 0 230.275 1.085 10 0 BDAERN C[C@H]1C[C@H]([NH2+]Cc2nnn[n-]2)CC(C)(C)C1 ZINC000044927370 177371888 /nfs/dbraw/zinc/37/18/88/177371888.db2.gz XATBAKKODBQZFY-IUCAKERBSA-N 0 0 223.324 1.504 10 0 BDAERN C[C@H]1C[C@H](O)CN(Cc2nccs2)C1 ZINC000306694696 177372727 /nfs/dbraw/zinc/37/27/27/177372727.db2.gz UYXVABRXASMROI-IUCAKERBSA-N 0 0 212.318 1.346 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)NC1Cc2ccccc2C1 ZINC000186551766 177383144 /nfs/dbraw/zinc/38/31/44/177383144.db2.gz JTEIASLDABOGGM-TVQRCGJNSA-N 0 0 230.311 1.861 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)N1CCOC2(CCCC2)C1 ZINC000120162158 177383614 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229.320 1.333 10 0 BDAERN COC[C@@H]1CCCC[N@@H+]1C/C(C)=C/C(=O)[O-] ZINC000396063546 972851015 /nfs/dbraw/zinc/85/10/15/972851015.db2.gz LBXLTLKBSUHMCT-HUYFXPKMSA-N 0 0 227.304 1.518 10 0 BDAERN C[C@@H]1CSC[C@H]1[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000397823509 973023831 /nfs/dbraw/zinc/02/38/31/973023831.db2.gz KQOKNAUKTUDGCK-HZGVNTEJSA-N 0 0 242.300 1.214 10 0 BDAERN CC[C@](C)(C[NH2+]Cc1ccoc1C(=O)[O-])OC ZINC000322567278 970903904 /nfs/dbraw/zinc/90/39/04/970903904.db2.gz YKOBNFXVAKNRRP-GFCCVEGCSA-N 0 0 241.287 1.883 10 0 BDAERN Cc1[nH]c(C[NH2+][C@@H]2CCC[C@H]2O)cc1C(=O)[O-] ZINC000323629583 971023716 /nfs/dbraw/zinc/02/37/16/971023716.db2.gz FDDGCLIZGHBVAT-GHMZBOCLSA-N 0 0 238.287 1.024 10 0 BDAERN CCCCCC[NH2+][C@](C)(COC)C(=O)[O-] ZINC000328472621 971477406 /nfs/dbraw/zinc/47/74/06/971477406.db2.gz HJBNNQRSCWAUFL-LLVKDONJSA-N 0 0 217.309 1.646 10 0 BDAERN CC[C@](COC)([NH2+]CCCSC)C(=O)[O-] ZINC000328456830 971476027 /nfs/dbraw/zinc/47/60/27/971476027.db2.gz RSSUGGPZJSELMA-SNVBAGLBSA-N 0 0 235.349 1.209 10 0 BDAERN CC[C@@](COC)([NH2+]CCCSC)C(=O)[O-] ZINC000328456829 971476425 /nfs/dbraw/zinc/47/64/25/971476425.db2.gz RSSUGGPZJSELMA-JTQLQIEISA-N 0 0 235.349 1.209 10 0 BDAERN CC[C@@](COC)([NH2+]Cc1cccnc1)C(=O)[O-] ZINC000328548923 971495386 /nfs/dbraw/zinc/49/53/86/971495386.db2.gz QNBPUEMFLOKWGU-LBPRGKRZSA-N 0 0 238.287 1.051 10 0 BDAERN CC[C@](COC)([NH2+]Cc1ccncc1)C(=O)[O-] ZINC000328563391 971503661 /nfs/dbraw/zinc/50/36/61/971503661.db2.gz JDKGWUDPRKJBRV-GFCCVEGCSA-N 0 0 238.287 1.051 10 0 BDAERN CC[C@H](CO)[N@H+](C)Cc1ccc(C(=O)[O-])o1 ZINC000379043050 971594080 /nfs/dbraw/zinc/59/40/80/971594080.db2.gz DRNINTRHVRXAAR-MRVPVSSYSA-N 0 0 227.260 1.181 10 0 BDAERN O=C([O-])c1ccnc(NC/C=C\C2CC2)c1 ZINC000379230074 971618705 /nfs/dbraw/zinc/61/87/05/971618705.db2.gz OJDCIGQIQXOMEN-UPHRSURJSA-N 0 0 218.256 1.580 10 0 BDAERN C/C(=C\C[NH2+][C@H](CCO)C(C)C)C(=O)[O-] ZINC000379803195 971660604 /nfs/dbraw/zinc/66/06/04/971660604.db2.gz RETMTIQCXWEDFQ-WXLQGSQKSA-N 0 0 215.293 1.014 10 0 BDAERN COC1(C[N@H+](C)CCCC(=O)[O-])CCCC1 ZINC000319523016 950962755 /nfs/dbraw/zinc/96/27/55/950962755.db2.gz ZFWPKLSTCIHOBB-UHFFFAOYSA-N 0 0 229.320 1.742 10 0 BDAERN C[C@@H]1[C@@H](C)CC[N@@H+]1Cc1oncc1C(=O)[O-] ZINC000380615047 971709445 /nfs/dbraw/zinc/70/94/45/971709445.db2.gz BUKGYDOCPDEGPC-JGVFFNPUSA-N 0 0 224.260 1.603 10 0 BDAERN CC[C@](C)(C[NH2+]C[C@@H](C)C(=O)[O-])OC ZINC000323004314 951040819 /nfs/dbraw/zinc/04/08/19/951040819.db2.gz GFEUXAXOQAHECX-PSASIEDQSA-N 0 0 203.282 1.112 10 0 BDAERN O=C([O-])c1ccc(C[NH2+][C@H]2CCC[C@@H]2O)s1 ZINC000323287122 951044522 /nfs/dbraw/zinc/04/45/22/951044522.db2.gz OSNPMBHYYRIVOG-IUCAKERBSA-N 0 0 241.312 1.449 10 0 BDAERN Cn1cnc(C[N@@H+]2CCCC[C@@H]2CC(=O)[O-])c1 ZINC000380100045 951181071 /nfs/dbraw/zinc/18/10/71/951181071.db2.gz XAXCNLGQWDIFKS-LLVKDONJSA-N 0 0 237.303 1.249 10 0 BDAERN C/C(=C/C[NH2+][C@@H](C)c1cnn(C)c1)C(=O)[O-] ZINC000380885338 971723376 /nfs/dbraw/zinc/72/33/76/971723376.db2.gz HYIUGVLRTARHQR-OTOXVQDCSA-N 0 0 223.276 1.102 10 0 BDAERN O=C([O-])CC[NH2+]C1(c2nccs2)CCCC1 ZINC000381164717 951202186 /nfs/dbraw/zinc/20/21/86/951202186.db2.gz SDRGMAYYSUHWPO-UHFFFAOYSA-N 0 0 240.328 1.977 10 0 BDAERN C[C@@H](O)CCC[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000381223419 951204753 /nfs/dbraw/zinc/20/47/53/951204753.db2.gz JFNQNLBXTHAFKO-MNOVXSKESA-N 0 0 229.320 1.477 10 0 BDAERN CC[N@H+](Cc1ccc(C(=O)[O-])cc1)[C@@H]1CCOC1 ZINC000381336956 951207235 /nfs/dbraw/zinc/20/72/35/951207235.db2.gz JNKIMYCIKZSCSN-CYBMUJFWSA-N 0 0 249.310 1.996 10 0 BDAERN CCC[C@@]1([NH2+]CCCCC(=O)[O-])CCOC1 ZINC000382346257 951219919 /nfs/dbraw/zinc/21/99/19/951219919.db2.gz FEZJDFSTDFXQLZ-GFCCVEGCSA-N 0 0 229.320 1.790 10 0 BDAERN C[C@H](O)CCC[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC000383058105 951236543 /nfs/dbraw/zinc/23/65/43/951236543.db2.gz OOHQCRKMGMMWHS-IUCAKERBSA-N 0 0 215.293 1.085 10 0 BDAERN CC[N@H+](C[C@@H](C)OC)[C@H](C(=O)[O-])C1CC1 ZINC000383183006 951241744 /nfs/dbraw/zinc/24/17/44/951241744.db2.gz NGQZBVSQBWMZDP-SCZZXKLOSA-N 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CC(C)[C@H]([NH2+]C[C@@H]1CC[C@@H](C2CC2)O1)C(=O)[O-] ZINC000715471334 955112304 /nfs/dbraw/zinc/11/23/04/955112304.db2.gz USOQKVCOFXNMFC-SRVKXCTJSA-N 0 0 241.331 1.643 10 0 BDAERN CN1CC[C@@H]2CC[C@H](C1)[N@@H+]2[C@@H](C(=O)[O-])C1CC1 ZINC000717491340 955142555 /nfs/dbraw/zinc/14/25/55/955142555.db2.gz CWYYVMBYCXUTPL-QJPTWQEYSA-N 0 0 238.331 1.018 10 0 BDAERN COC[C@@H](C[N@H+](C)CCCC(=O)[O-])C(C)C ZINC000721888381 955191679 /nfs/dbraw/zinc/19/16/79/955191679.db2.gz NJYCJJYWHAEUGS-LLVKDONJSA-N 0 0 231.336 1.702 10 0 BDAERN CO[C@H]1C[C@@H](C[N@H+](CC(=O)[O-])C(C)C)C1 ZINC000721903093 955191912 /nfs/dbraw/zinc/19/19/12/955191912.db2.gz YIPCXCVAFKKEIX-AOOOYVTPSA-N 0 0 215.293 1.206 10 0 BDAERN COC[C@H](C[N@H+](C)CCCC(=O)[O-])C(C)C ZINC000721888389 955192322 /nfs/dbraw/zinc/19/23/22/955192322.db2.gz NJYCJJYWHAEUGS-NSHDSACASA-N 0 0 231.336 1.702 10 0 BDAERN O=C([O-])[C@@H](C1CC1)[NH+]1CCC(C2CC2)CC1 ZINC000724687315 955209451 /nfs/dbraw/zinc/20/94/51/955209451.db2.gz 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/nfs/dbraw/zinc/26/42/39/187264239.db2.gz BFAVKPSOZIQHCG-UHFFFAOYSA-N 0 0 230.275 1.548 10 0 BDAERN FC(F)(F)c1noc([C@@H]2CSCCN2)n1 ZINC000083132647 187266830 /nfs/dbraw/zinc/26/68/30/187266830.db2.gz SSNKYHVJWQUNJI-BYPYZUCNSA-N 0 0 239.222 1.466 10 0 BDAERN CC(C)N(CC(N)=O)c1ccc(F)cc1C=O ZINC000042429468 187265495 /nfs/dbraw/zinc/26/54/95/187265495.db2.gz HELBAHREUNVUCI-UHFFFAOYSA-N 0 0 238.262 1.338 10 0 BDAERN CCC[C@@H]([NH2+]CCCSC)C(=O)[O-] ZINC000083404962 343595418 /nfs/dbraw/zinc/59/54/18/343595418.db2.gz AHHWGKRFESMSEP-MRVPVSSYSA-N 0 0 205.323 1.582 10 0 BDAERN Cn1ncc([C@H]2NCCc3occc32)c1Cl ZINC000712427396 537786551 /nfs/dbraw/zinc/78/65/51/537786551.db2.gz QYNYHASVAABGDX-JTQLQIEISA-N 0 0 237.690 1.902 10 0 BDAERN CC(C)N(C)S(=O)(=O)Nc1ccccc1N ZINC000042520230 187265771 /nfs/dbraw/zinc/26/57/71/187265771.db2.gz TWDXJHNVDORJJX-UHFFFAOYSA-N 0 0 243.332 1.266 10 0 BDAERN CC(C)N(CCO)c1nc2ccccn2c1C=O ZINC000042479941 187265915 /nfs/dbraw/zinc/26/59/15/187265915.db2.gz 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/nfs/dbraw/zinc/08/49/42/344084942.db2.gz LGGONDWQWFGUAH-RQJHMYQMSA-N 0 0 240.225 1.056 10 0 BDAERN Cc1nnc(Sc2ncc(C=O)cn2)o1 ZINC000126769493 344096347 /nfs/dbraw/zinc/09/63/47/344096347.db2.gz VQBIKMXGOWBLSZ-UHFFFAOYSA-N 0 0 222.229 1.132 10 0 BDAERN Cc1ccc2oc([C@H](N)CCO)nc2c1 ZINC000040710822 187285862 /nfs/dbraw/zinc/28/58/62/187285862.db2.gz WUNALCCJECMKGW-MRVPVSSYSA-N 0 0 206.245 1.518 10 0 BDAERN COC(=O)c1ccnc(N[C@@H]2CCO[C@H]2C)c1 ZINC000234660409 344175596 /nfs/dbraw/zinc/17/55/96/344175596.db2.gz WRXUMHCFENROJW-WCBMZHEXSA-N 0 0 236.271 1.458 10 0 BDAERN COC(=O)[C@@]1(Cl)OC12CCCCC2 ZINC000234579842 344151923 /nfs/dbraw/zinc/15/19/23/344151923.db2.gz NRIQZPALXHGKRU-SECBINFHSA-N 0 0 204.653 1.828 10 0 BDAERN CNc1nccc(Sc2ncc[nH]2)n1 ZINC000234593865 344154797 /nfs/dbraw/zinc/15/47/97/344154797.db2.gz MNCGZKNPYIFIQG-UHFFFAOYSA-N 0 0 207.262 1.393 10 0 BDAERN Cc1[nH]c2[nH]c(=O)c([S-])c(N)c2c1C ZINC000095937994 187289088 /nfs/dbraw/zinc/28/90/88/187289088.db2.gz 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BDAERN Cc1cc(-c2cnn(C)c2)nc(=S)[nH]1 ZINC000235870044 344188049 /nfs/dbraw/zinc/18/80/49/344188049.db2.gz AVFBQJPSZKLHSA-UHFFFAOYSA-N 0 0 206.274 1.474 10 0 BDAERN COCc1nc(C)c(Br)c(=S)[nH]1 ZINC000234734384 344238080 /nfs/dbraw/zinc/23/80/80/344238080.db2.gz UGAMNDFDBFNZPT-UHFFFAOYSA-N 0 0 249.133 1.983 10 0 BDAERN COc1c(N)nsc1NC[C@H]1C[C@@H]1C ZINC000234830023 344271469 /nfs/dbraw/zinc/27/14/69/344271469.db2.gz SPXDULFPACVMGS-NTSWFWBYSA-N 0 0 213.306 1.802 10 0 BDAERN CC[C@]1(c2ccccc2)CCC(=O)N(N)C1=O ZINC000027627527 344278979 /nfs/dbraw/zinc/27/89/79/344278979.db2.gz JDQVSLGOXITLIC-CYBMUJFWSA-N 0 0 232.283 1.357 10 0 BDAERN CCCC[C@@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C(=O)[O-] ZINC000091365415 344280302 /nfs/dbraw/zinc/28/03/02/344280302.db2.gz MHFVLQPXHMOQNR-RKDXNWHRSA-N 0 0 245.319 1.546 10 0 BDAERN CCc1cc(NC[C@@H]2CCC[C@@H]2O)ncn1 ZINC000084234086 344365036 /nfs/dbraw/zinc/36/50/36/344365036.db2.gz FLVPCGTYDCCOQU-ONGXEEELSA-N 0 0 221.304 1.612 10 0 BDAERN O=C(CN1CC[C@@H](O)C1)c1ccccc1Cl ZINC000061710994 344357889 /nfs/dbraw/zinc/35/78/89/344357889.db2.gz WPZLYNUVJDEKNN-SECBINFHSA-N 0 0 239.702 1.589 10 0 BDAERN COC(=O)c1c[nH]c2c(c1=O)CCCC2 ZINC000257813862 344428227 /nfs/dbraw/zinc/42/82/27/344428227.db2.gz ADKZJGYVJHJLDS-UHFFFAOYSA-N 0 0 207.229 1.453 10 0 BDAERN COc1cccc([C@]2(C)CC(=O)N(C)C(=N)N2)c1 ZINC000139586295 344414613 /nfs/dbraw/zinc/41/46/13/344414613.db2.gz IZFMIXOQTOVURO-ZDUSSCGKSA-N 0 0 247.298 1.087 10 0 BDAERN COC(=O)Cc1cc(OC)cc(Cl)n1 ZINC000238389533 344444358 /nfs/dbraw/zinc/44/43/58/344444358.db2.gz XVPRAVNQPPXBHE-UHFFFAOYSA-N 0 0 215.636 1.459 10 0 BDAERN C[C@@H]1CCCN(C(=O)NCC[C@@H]2CCCO2)C1 ZINC000071925611 344457837 /nfs/dbraw/zinc/45/78/37/344457837.db2.gz UQBFRSWWZOXXBG-NEPJUHHUSA-N 0 0 240.347 1.997 10 0 BDAERN CSCCCC(=O)NCCn1cc(C)cn1 ZINC000135475953 344461159 /nfs/dbraw/zinc/46/11/59/344461159.db2.gz RZMNVUMRBRCQEM-UHFFFAOYSA-N 0 0 241.360 1.451 10 0 BDAERN CCc1nn(C)cc1-c1nnc(N)s1 ZINC000227552544 344506556 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ZINC000669375592 537954191 /nfs/dbraw/zinc/95/41/91/537954191.db2.gz NZAKNJIDEWVDOJ-XVKPBYJWSA-N 0 0 211.286 1.523 10 0 BDAERN CCc1ccc([C@H](C)S(=O)(=O)NC)s1 ZINC000669375438 537954401 /nfs/dbraw/zinc/95/44/01/537954401.db2.gz KJPYFJVLCPGGJP-ZETCQYMHSA-N 0 0 233.358 1.921 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC(C)(C)C[C@@H]1C ZINC000669375445 537954666 /nfs/dbraw/zinc/95/46/66/537954666.db2.gz KMFRYUBRPYTGDR-DTWKUNHWSA-N 0 0 219.350 1.750 10 0 BDAERN Cc1cccc(C)c1OCC(=O)N1CC=CCN1 ZINC000628227238 346174558 /nfs/dbraw/zinc/17/45/58/346174558.db2.gz YUQIXXLRXLHRMD-UHFFFAOYSA-N 0 0 246.310 1.585 10 0 BDAERN CCCn1cc(N)c(C)c(Br)c1=O ZINC000166987732 346175102 /nfs/dbraw/zinc/17/51/02/346175102.db2.gz KUUYMUGWFMYGKS-UHFFFAOYSA-N 0 0 245.120 1.911 10 0 BDAERN Cc1ccc(C(=O)N2CC=CCN2)c(C)c1 ZINC000628227511 346175419 /nfs/dbraw/zinc/17/54/19/346175419.db2.gz IQQYDODZGDZECJ-UHFFFAOYSA-N 0 0 216.284 1.820 10 0 BDAERN C[C@@H](Oc1ccccc1)C(=O)N1CC=CCN1 ZINC000628227414 346175649 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/nfs/dbraw/zinc/95/78/19/537957819.db2.gz PQQHMLFHAOKUBE-SSDOTTSWSA-N 0 0 247.291 1.445 10 0 BDAERN Nc1ncnc(SC2COC2)c1Cl ZINC000236365547 346232439 /nfs/dbraw/zinc/23/24/39/346232439.db2.gz KPXLVILAKUAKJW-UHFFFAOYSA-N 0 0 217.681 1.203 10 0 BDAERN Nc1nc(Cl)nc(-c2cncs2)n1 ZINC000236369286 346232922 /nfs/dbraw/zinc/23/29/22/346232922.db2.gz GHKUQLCDOFSRMS-UHFFFAOYSA-N 0 0 213.653 1.231 10 0 BDAERN O=C(CC1OCCO1)[C@H]1CCOC2(CCC2)C1 ZINC000236395511 346233841 /nfs/dbraw/zinc/23/38/41/346233841.db2.gz MWGRQECXEUUJOA-JTQLQIEISA-N 0 0 240.299 1.668 10 0 BDAERN Nc1cnc(O[C@@H]2CCOC2)c(Cl)c1 ZINC000236392927 346234378 /nfs/dbraw/zinc/23/43/78/346234378.db2.gz DDNHFRVBILVIEP-SSDOTTSWSA-N 0 0 214.652 1.485 10 0 BDAERN Cc1cccc(=O)n1C[C@@H](C)C(N)=S ZINC000037670296 179003140 /nfs/dbraw/zinc/00/31/40/179003140.db2.gz NXGVPAGUKUWQFI-SSDOTTSWSA-N 0 0 210.302 1.079 10 0 BDAERN Cc1cnn(CCNC(=O)c2cccc(C)c2)c1 ZINC000117814271 179016729 /nfs/dbraw/zinc/01/67/29/179016729.db2.gz JIUWBHISWRNCPL-UHFFFAOYSA-N 0 0 243.310 1.930 10 0 BDAERN CNS(=O)(=O)[C@H]1C[C@@H](C)c2ccccc21 ZINC000669376178 537961940 /nfs/dbraw/zinc/96/19/40/537961940.db2.gz IPNSLXZVLKMJHJ-KCJUWKMLSA-N 0 0 225.313 1.784 10 0 BDAERN CNS(=O)(=O)C1CCC(C2CCC2)CC1 ZINC000669376503 537961949 /nfs/dbraw/zinc/96/19/49/537961949.db2.gz VXTPJRBKRINJJA-UHFFFAOYSA-N 0 0 231.361 1.895 10 0 BDAERN C[C@H]1CC(=O)N(Cc2ccc(Cl)nn2)C1 ZINC000167421146 346245630 /nfs/dbraw/zinc/24/56/30/346245630.db2.gz RWEARSYSKROVCG-ZETCQYMHSA-N 0 0 225.679 1.498 10 0 BDAERN COC(=O)c1ncn(C2CCCCC2)n1 ZINC000167415782 346246217 /nfs/dbraw/zinc/24/62/17/346246217.db2.gz UXGAHUXZZCBBQM-UHFFFAOYSA-N 0 0 209.249 1.570 10 0 BDAERN Cc1nccc(CNc2cnn(C)c2)n1 ZINC000054790229 187318151 /nfs/dbraw/zinc/31/81/51/187318151.db2.gz LLPOHMBJNAHWMC-UHFFFAOYSA-N 0 0 203.249 1.131 10 0 BDAERN Cc1cccc(C(=O)NC(C)(C)C(N)=S)c1 ZINC000040349957 179013329 /nfs/dbraw/zinc/01/33/29/179013329.db2.gz JHPCKQZANAKDNH-UHFFFAOYSA-N 0 0 236.340 1.790 10 0 BDAERN O[C@H]1CCOC[C@@H]1CC1(O)CCCC1 ZINC000236555682 346249842 /nfs/dbraw/zinc/24/98/42/346249842.db2.gz WDVLWZFNSMKZJO-UWVGGRQHSA-N 0 0 200.278 1.079 10 0 BDAERN Nc1n[nH]cc1C(=O)c1cccc(F)c1 ZINC000034343979 346250288 /nfs/dbraw/zinc/25/02/88/346250288.db2.gz GOCYZHGEWIKVHA-UHFFFAOYSA-N 0 0 205.192 1.362 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC[C@H]1C1CC1 ZINC000669376005 537959642 /nfs/dbraw/zinc/95/96/42/537959642.db2.gz BHFIUPGIJAYQCL-UWVGGRQHSA-N 0 0 217.334 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@@H]2CCC[C@H]12 ZINC000669376146 537959880 /nfs/dbraw/zinc/95/98/80/537959880.db2.gz HDIFWSYJOUITDX-XHNCKOQMSA-N 0 0 203.307 1.114 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCO[C@H](C(C)(C)C)C1 ZINC000669376316 537960701 /nfs/dbraw/zinc/96/07/01/537960701.db2.gz NUZDAABZPBBSBL-BDAKNGLRSA-N 0 0 235.349 1.129 10 0 BDAERN CC(C)N(C1CC1)S(=O)(=O)[C@H]1CCCOC1 ZINC000336008427 535034403 /nfs/dbraw/zinc/03/44/03/535034403.db2.gz HMCIBLMNMXHVGH-NSHDSACASA-N 0 0 247.360 1.368 10 0 BDAERN C[C@H]1CC[C@](O)(C(N)=O)c2ccccc21 ZINC000167499052 346255706 /nfs/dbraw/zinc/25/57/06/346255706.db2.gz CILCDISFQKARSB-QPUJVOFHSA-N 0 0 205.257 1.257 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccc(Cl)cn1 ZINC000669376492 537961171 /nfs/dbraw/zinc/96/11/71/537961171.db2.gz VKDSJXOHGORACU-ZCFIWIBFSA-N 0 0 234.708 1.345 10 0 BDAERN CC(C)N(C1CC1)S(=O)(=O)[C@@H]1CCCOC1 ZINC000336008426 535034565 /nfs/dbraw/zinc/03/45/65/535034565.db2.gz HMCIBLMNMXHVGH-LLVKDONJSA-N 0 0 247.360 1.368 10 0 BDAERN Cc1cccc(C(=O)N[C@H](C)[C@H]2CCCO2)c1N ZINC000035734283 179023504 /nfs/dbraw/zinc/02/35/04/179023504.db2.gz AAQPUYCAYFACBE-ZYHUDNBSSA-N 0 0 248.326 1.875 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCO[C@@H]2C)c1O ZINC000134265861 179024858 /nfs/dbraw/zinc/02/48/58/179024858.db2.gz XGVDDOMQIWSAMA-KOLCDFICSA-N 0 0 235.283 1.608 10 0 BDAERN Cc1c[nH]nc1NC(=O)CC(C)(F)F ZINC000307166663 187318304 /nfs/dbraw/zinc/31/83/04/187318304.db2.gz PPBUULCBOQEJFI-UHFFFAOYSA-N 0 0 203.192 1.702 10 0 BDAERN Cc1cccc(C(=O)NC[C@H]2CCC[C@H]2O)c1O ZINC000089151402 179018827 /nfs/dbraw/zinc/01/88/27/179018827.db2.gz PXFBSYLKXFULHM-ZYHUDNBSSA-N 0 0 249.310 1.591 10 0 BDAERN Cc1cccc(C(=O)NCc2ccnn2C)c1N ZINC000071332887 179019841 /nfs/dbraw/zinc/01/98/41/179019841.db2.gz HZVANFCDADGKSG-UHFFFAOYSA-N 0 0 244.298 1.241 10 0 BDAERN Nc1ccc([S@@](=O)c2ccccc2)cn1 ZINC000039223126 346278675 /nfs/dbraw/zinc/27/86/75/346278675.db2.gz JYIVVGNJAKRKAH-OAHLLOKOSA-N 0 0 218.281 1.831 10 0 BDAERN CC[C@H]1CC[C@H](C)N1S(=O)(=O)CC ZINC000136702169 346281771 /nfs/dbraw/zinc/28/17/71/346281771.db2.gz HZHDQNDXTCMOSY-IUCAKERBSA-N 0 0 205.323 1.599 10 0 BDAERN CCO[C@H]1Oc2cc(C(=O)OC)cc(O)c2O1 ZINC000034485598 346296039 /nfs/dbraw/zinc/29/60/39/346296039.db2.gz NADHJARXJVTPRH-NSHDSACASA-N 0 0 240.211 1.270 10 0 BDAERN Cc1c(N)c(=O)n(-c2c(C)cccc2C)n1C ZINC000071535374 179028934 /nfs/dbraw/zinc/02/89/34/179028934.db2.gz QKTXRHIBSOGCJA-UHFFFAOYSA-N 0 0 231.299 1.683 10 0 BDAERN CCOC(=O)Cc1cc(OC)ccc1O ZINC000167627732 346291303 /nfs/dbraw/zinc/29/13/03/346291303.db2.gz TYTGZJZOHOMNIX-UHFFFAOYSA-N 0 0 210.229 1.506 10 0 BDAERN Cc1[nH]c2nccc(=O)c-2cc1Br ZINC000148613106 346356889 /nfs/dbraw/zinc/35/68/89/346356889.db2.gz GMWZPVNIMVUDTO-UHFFFAOYSA-N 0 0 239.072 1.994 10 0 BDAERN Cc1cccc(CN2C(=O)C=CC2=O)c1 ZINC000048266215 179072305 /nfs/dbraw/zinc/07/23/05/179072305.db2.gz QYLRPFFUDYHKIR-UHFFFAOYSA-N 0 0 201.225 1.420 10 0 BDAERN CC(C)NC(=O)[C@H]1C[C@H]1[C@H]1COC(C)(C)O1 ZINC000669379318 537978375 /nfs/dbraw/zinc/97/83/75/537978375.db2.gz BYHLACLZCINMTB-KXUCPTDWSA-N 0 0 227.304 1.299 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)N1CCC(=O)[C@H](C)C1 ZINC000300237303 346424123 /nfs/dbraw/zinc/42/41/23/346424123.db2.gz YJEADUCYCUSBHA-HBNTYKKESA-N 0 0 223.316 1.860 10 0 BDAERN COC(=O)[C@@H]1COC2(CCC(C)(C)CC2)N1 ZINC000669379544 537979451 /nfs/dbraw/zinc/97/94/51/537979451.db2.gz FDDUPIZGUBSYSE-VIFPVBQESA-N 0 0 227.304 1.444 10 0 BDAERN CCCCO[C@@H](C)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000170854771 346462813 /nfs/dbraw/zinc/46/28/13/346462813.db2.gz RLJZMBLGPLXOSQ-RYUDHWBXSA-N 0 0 242.363 1.354 10 0 BDAERN CC(C)CCC(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000170860617 346463729 /nfs/dbraw/zinc/46/37/29/346463729.db2.gz AOOFOTLEKHXKEB-NSHDSACASA-N 0 0 212.337 1.585 10 0 BDAERN Cc1c(Cl)[nH]c(=O)n([C@H]2CC2(C)C)c1=O ZINC000160841953 346467109 /nfs/dbraw/zinc/46/71/09/346467109.db2.gz JKTKONPLRZCXTH-LURJTMIESA-N 0 0 228.679 1.469 10 0 BDAERN C[C@H](O)c1cnn(CC[C@H]2COC(C)(C)O2)c1 ZINC000725241983 537981304 /nfs/dbraw/zinc/98/13/04/537981304.db2.gz YSUWYWQXSALORO-ONGXEEELSA-N 0 0 240.303 1.478 10 0 BDAERN Cc1cccc(CNCc2cnccn2)n1 ZINC000054766763 179096559 /nfs/dbraw/zinc/09/65/59/179096559.db2.gz QLGQORHGEZMBBN-UHFFFAOYSA-N 0 0 214.272 1.470 10 0 BDAERN CCCc1nnc(I)o1 ZINC000148670180 346503375 /nfs/dbraw/zinc/50/33/75/346503375.db2.gz KXTVYZBSZQEMGE-UHFFFAOYSA-N 0 0 238.028 1.627 10 0 BDAERN C[C@@H](Nc1nc(N)ns1)C(C)(C)C ZINC000162939475 346543694 /nfs/dbraw/zinc/54/36/94/346543694.db2.gz AAHUKQYTGFIFGV-RXMQYKEDSA-N 0 0 200.311 1.967 10 0 BDAERN Cc1cccc(N)c1NC(=O)CN(C)C1CC1 ZINC000037273176 179119130 /nfs/dbraw/zinc/11/91/30/179119130.db2.gz BYSIRCJWMJAKMH-UHFFFAOYSA-N 0 0 233.315 1.610 10 0 BDAERN Cc1cccc(Cn2cc(N)ccc2=O)c1 ZINC000019272512 179109250 /nfs/dbraw/zinc/10/92/50/179109250.db2.gz YTBHSCXBHOTWJH-UHFFFAOYSA-N 0 0 214.268 1.787 10 0 BDAERN C[C@@]1(C(=O)[C@H]2CCOC2)CCCS1 ZINC000164723824 346620318 /nfs/dbraw/zinc/62/03/18/346620318.db2.gz QLNMTMKNGNLPII-WPRPVWTQSA-N 0 0 200.303 1.878 10 0 BDAERN Cc1csc(NCCn2ccnn2)n1 ZINC000163900758 346581371 /nfs/dbraw/zinc/58/13/71/346581371.db2.gz RKKDEFVIJPHFGL-UHFFFAOYSA-N 0 0 209.278 1.155 10 0 BDAERN COC(=O)[C@H]1CC[N@@H+]1C1(C)CCCCC1 ZINC000164162138 346593287 /nfs/dbraw/zinc/59/32/87/346593287.db2.gz MLXKKGOTPRBJNN-SNVBAGLBSA-N 0 0 211.305 1.957 10 0 BDAERN CCNC(=S)N[C@@H]1CC[C@H](C)[C@@H]1C ZINC000164394624 346603370 /nfs/dbraw/zinc/60/33/70/346603370.db2.gz RZHHLTPSSYMFRI-XHNCKOQMSA-N 0 0 200.351 1.905 10 0 BDAERN Cc1cccc(N)c1C(=O)NCC(C)C ZINC000022176716 179119405 /nfs/dbraw/zinc/11/94/05/179119405.db2.gz WAJDXRQRVOQXBV-UHFFFAOYSA-N 0 0 206.289 1.963 10 0 BDAERN Cc1cccc(N)c1C(=O)Nc1cnn(C)c1 ZINC000035737317 179119655 /nfs/dbraw/zinc/11/96/55/179119655.db2.gz QRTUJRBYIIJLAO-UHFFFAOYSA-N 0 0 230.271 1.563 10 0 BDAERN CCOC(=O)C1=CC=C2C=CC=CN2[C@@H]1O ZINC000585656006 346653026 /nfs/dbraw/zinc/65/30/26/346653026.db2.gz DBRZLTBTIFCCBP-LLVKDONJSA-N 0 0 219.240 1.077 10 0 BDAERN CCOC(=O)C1=COc2nc(C)ccc2[C@@H]1O ZINC000585656093 346653159 /nfs/dbraw/zinc/65/31/59/346653159.db2.gz FUOXDKAWXAGPCH-JTQLQIEISA-N 0 0 235.239 1.263 10 0 BDAERN COc1nn(-c2ccccc2)cc1CO ZINC000203984610 346653742 /nfs/dbraw/zinc/65/37/42/346653742.db2.gz CMACXBVVTYZKQO-UHFFFAOYSA-N 0 0 204.229 1.373 10 0 BDAERN NN[C@@H](c1cccs1)c1cccnc1 ZINC000165870795 346660156 /nfs/dbraw/zinc/66/01/56/346660156.db2.gz LTUBVFZBKDYGNS-SNVBAGLBSA-N 0 0 205.286 1.696 10 0 BDAERN Cc1cccc(NC(=O)c2c(N)cnn2C)c1 ZINC000000040707 179141295 /nfs/dbraw/zinc/14/12/95/179141295.db2.gz HEUZXBFCXJDFPC-UHFFFAOYSA-N 0 0 230.271 1.563 10 0 BDAERN Cc1cccc(NCCn2ccnn2)n1 ZINC000130079995 179146634 /nfs/dbraw/zinc/14/66/34/179146634.db2.gz QHEPLRCIPOGJHU-UHFFFAOYSA-N 0 0 203.249 1.094 10 0 BDAERN Cc1cccc(N[C@H](C)C(=O)N(C)C)c1 ZINC000058341161 179156031 /nfs/dbraw/zinc/15/60/31/179156031.db2.gz VVPDCYHACZDFFB-SNVBAGLBSA-N 0 0 206.289 1.884 10 0 BDAERN COC(=O)CNc1cncc(Br)c1 ZINC000168218395 346730656 /nfs/dbraw/zinc/73/06/56/346730656.db2.gz XSTKDVQCOTUDAM-UHFFFAOYSA-N 0 0 245.076 1.429 10 0 BDAERN CO[C@@H](C)C(=O)Nc1nccnc1Cl ZINC000230685628 346755941 /nfs/dbraw/zinc/75/59/41/346755941.db2.gz KUVPLAIOQANCGL-YFKPBYRVSA-N 0 0 215.640 1.103 10 0 BDAERN O=C(Nc1nccnc1Cl)C(F)(F)F ZINC000230685655 346755991 /nfs/dbraw/zinc/75/59/91/346755991.db2.gz VPLXUOSDPSWQSS-UHFFFAOYSA-N 0 0 225.557 1.631 10 0 BDAERN CC(=O)N1CC[C@@H](Cc2cc(Cl)ncn2)C1 ZINC000616417621 347117684 /nfs/dbraw/zinc/11/76/84/347117684.db2.gz GWGHREQFZRSXQR-VIFPVBQESA-N 0 0 239.706 1.541 10 0 BDAERN Cc1cccc(OCn2cc(N)cn2)c1 ZINC000002535047 179172800 /nfs/dbraw/zinc/17/28/00/179172800.db2.gz CKQXMZKJDCBRQG-UHFFFAOYSA-N 0 0 203.245 1.810 10 0 BDAERN Cc1cccc(O[C@H](C)C(=O)Nc2ncc[nH]2)c1 ZINC000070155280 179174955 /nfs/dbraw/zinc/17/49/55/179174955.db2.gz LGHJOSNXDWWYTP-SNVBAGLBSA-N 0 0 245.282 1.546 10 0 BDAERN Nc1cnn2c1N(C(=O)CC1CC1)CCC2 ZINC000669380360 537987207 /nfs/dbraw/zinc/98/72/07/537987207.db2.gz YFZSUUWMKQECQU-UHFFFAOYSA-N 0 0 220.276 1.002 10 0 BDAERN Cc1cccc([C@@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000037183595 179185904 /nfs/dbraw/zinc/18/59/04/179185904.db2.gz QNRVDXCLBKWSSV-LLVKDONJSA-N 0 0 205.257 1.873 10 0 BDAERN COc1cnn([C@H]2CCCCO2)c(=O)c1Cl ZINC000039077376 347177784 /nfs/dbraw/zinc/17/77/84/347177784.db2.gz GLUSLLVUVQEDNZ-MRVPVSSYSA-N 0 0 244.678 1.604 10 0 BDAERN Cc1cccc([C@H](C(=O)[O-])[NH+](C)C)c1C ZINC000043316035 179191947 /nfs/dbraw/zinc/19/19/47/179191947.db2.gz SPFRBPRLGBTSRI-LLVKDONJSA-N 0 0 207.273 1.991 10 0 BDAERN CC(C)c1cc(=O)n2nc3ncccc3c2[nH]1 ZINC000059834965 347230921 /nfs/dbraw/zinc/23/09/21/347230921.db2.gz VSKDDTMDFPWUKB-UHFFFAOYSA-N 0 0 228.255 1.694 10 0 BDAERN O=C([O-])[C@@]1(Cc2cccs2)CC[NH2+]C1 ZINC000062878647 347242515 /nfs/dbraw/zinc/24/25/15/347242515.db2.gz YYUDNKCPDLNDTA-SNVBAGLBSA-N 0 0 211.286 1.355 10 0 BDAERN CCC[C@@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188850089 347290433 /nfs/dbraw/zinc/29/04/33/347290433.db2.gz IDAFFZJDYDAHRD-NXEZZACHSA-N 0 0 226.320 1.160 10 0 BDAERN CC(C)C[C@@H]1C[C@H]1C(=O)NC[C@H]1CCC[C@H]1O ZINC000388248886 347264636 /nfs/dbraw/zinc/26/46/36/347264636.db2.gz SMYONODWALHQOT-FDYHWXHSSA-N 0 0 239.359 1.946 10 0 BDAERN Cc1cccc([C@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000037183594 179201983 /nfs/dbraw/zinc/20/19/83/179201983.db2.gz QNRVDXCLBKWSSV-NSHDSACASA-N 0 0 205.257 1.873 10 0 BDAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1[C@H]1CCCSC1 ZINC000250775909 362820663 /nfs/dbraw/zinc/82/06/63/362820663.db2.gz ACFGEORCNOXINF-GXSJLCMTSA-N 0 0 229.345 1.821 10 0 BDAERN CO/C=C1\CCO[C@](C)(C(=O)OC)C1 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COC(=O)c1cc(N)c(Cl)cc1NC(C)=O ZINC000616583015 349302965 /nfs/dbraw/zinc/30/29/65/349302965.db2.gz UHFOPIQIMXYLOZ-UHFFFAOYSA-N 0 0 242.662 1.667 10 0 BDAERN Cc1nc(-c2ccc(Cl)cc2)c(N)n1N ZINC000052838432 179863275 /nfs/dbraw/zinc/86/32/75/179863275.db2.gz WBEPZEOOTNGQQM-UHFFFAOYSA-N 0 0 222.679 1.808 10 0 BDAERN COC(=O)C(=O)Nc1ccccc1Cl ZINC000034632919 349259044 /nfs/dbraw/zinc/25/90/44/349259044.db2.gz KCUZBIPYUXGBPJ-UHFFFAOYSA-N 0 0 213.620 1.452 10 0 BDAERN CCOC(=O)[C@](N)(c1ccc[nH]1)C(F)(F)F ZINC000211328486 349266630 /nfs/dbraw/zinc/26/66/30/349266630.db2.gz GTDVEJWKDFDWHN-MRVPVSSYSA-N 0 0 236.193 1.294 10 0 BDAERN O=C([O-])[C@@H]1CC[N@@H+]2C[C@@H](C3CCC3)C[C@@H]2C1 ZINC000725254040 538042649 /nfs/dbraw/zinc/04/26/49/538042649.db2.gz CFGXKZUTIMWZCO-WOPDTQHZSA-N 0 0 223.316 1.972 10 0 BDAERN CC(=O)N1c2ccccc2NC[C@@H]1c1conn1 ZINC000616584933 349363510 /nfs/dbraw/zinc/36/35/10/349363510.db2.gz JVDTWMBTUPYNKK-GFCCVEGCSA-N 0 0 244.254 1.589 10 0 BDAERN Cc1nc(C)c(F)c(NCCC(C)(C)O)n1 ZINC000309861875 179916712 /nfs/dbraw/zinc/91/67/12/179916712.db2.gz MWWOABNMEGLQCY-UHFFFAOYSA-N 0 0 227.283 1.805 10 0 BDAERN CC(C)[C@H](O)C[N@@H+]1CC[C@@H](C)C[C@H]1C(=O)[O-] ZINC000300912364 349429630 /nfs/dbraw/zinc/42/96/30/349429630.db2.gz RYHQBRKTWBRGDB-OUAUKWLOSA-N 0 0 229.320 1.188 10 0 BDAERN O=S1(=O)CC(NCc2ccc(Cl)cc2)C1 ZINC000217766355 538045230 /nfs/dbraw/zinc/04/52/30/538045230.db2.gz ZETXEIDZFZJYBI-UHFFFAOYSA-N 0 0 245.731 1.227 10 0 BDAERN O=C([O-])[C@@H]1CC[C@@H]2C[C@@H](C3CCC3)C[N@@H+]2C1 ZINC000725254227 538043589 /nfs/dbraw/zinc/04/35/89/538043589.db2.gz WWASVPVOGFSAMM-IJLUTSLNSA-N 0 0 223.316 1.972 10 0 BDAERN Cc1nc(CN=Nc2ccc(Cl)nn2)c[nH]1 ZINC000257354695 349416490 /nfs/dbraw/zinc/41/64/90/349416490.db2.gz ZGKQEWRMEJRDHJ-UHFFFAOYSA-N 0 0 236.666 1.608 10 0 BDAERN Cc1nn(C)cc1[C@H]1N[C@@H](C)CCS1 ZINC000128690513 350033504 /nfs/dbraw/zinc/03/35/04/350033504.db2.gz RXNIOIVISMMHNU-XVKPBYJWSA-N 0 0 211.334 1.842 10 0 BDAERN CCOC(=O)c1noc(C(C)(C)C2CC2)n1 ZINC000725254493 538047081 /nfs/dbraw/zinc/04/70/81/538047081.db2.gz HHYNUZHWSHKUNO-UHFFFAOYSA-N 0 0 224.260 1.934 10 0 BDAERN Cc1noc(C)c1C(=O)N1CC[C@@H](CCO)C1 ZINC000126896333 191008065 /nfs/dbraw/zinc/00/80/65/191008065.db2.gz PLUXNHMGLPBPQK-JTQLQIEISA-N 0 0 238.287 1.136 10 0 BDAERN CC(C)SCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000603921493 350053848 /nfs/dbraw/zinc/05/38/48/350053848.db2.gz TVGSBCGLLHDVIZ-NXEZZACHSA-N 0 0 231.361 1.548 10 0 BDAERN C[C@@H](O)[C@@H]1CCN(c2nsnc2Cl)C1 ZINC000159408749 350111110 /nfs/dbraw/zinc/11/11/10/350111110.db2.gz QDWZYWWFRNRZJU-PHDIDXHHSA-N 0 0 233.724 1.399 10 0 BDAERN CCOC(=O)c1cnn(C)c1COCC(C)C ZINC000131552898 191015727 /nfs/dbraw/zinc/01/57/27/191015727.db2.gz CRMBJJUDXGSVDA-UHFFFAOYSA-N 0 0 240.303 1.769 10 0 BDAERN O=S1(=O)CCCC[C@H]1c1nc(Cl)no1 ZINC000167890082 350099106 /nfs/dbraw/zinc/09/91/06/350099106.db2.gz DYSCQHXYHLPMDZ-YFKPBYRVSA-N 0 0 236.680 1.363 10 0 BDAERN COCCOCC1(O)CCCCCC1 ZINC000725255317 538051830 /nfs/dbraw/zinc/05/18/30/538051830.db2.gz LWGXSHMCVGHBDO-UHFFFAOYSA-N 0 0 202.294 1.735 10 0 BDAERN CCOC(=O)[C@@H]1C(=O)Nc2ccc(F)cc21 ZINC000725255475 538051903 /nfs/dbraw/zinc/05/19/03/538051903.db2.gz CLPUNWMBLDOVNO-VIFPVBQESA-N 0 0 223.203 1.425 10 0 BDAERN Cc1nc([C@@H](C)N[C@@H]2CCCNC2=O)cs1 ZINC000050395028 180037580 /nfs/dbraw/zinc/03/75/80/180037580.db2.gz SLXBZRGYCRHALA-VXNVDRBHSA-N 0 0 239.344 1.381 10 0 BDAERN O=C(CO)CCCCCCC1=C[C@H](O)CC1=O ZINC000039415156 350116302 /nfs/dbraw/zinc/11/63/02/350116302.db2.gz NZOUESKNFXHUNZ-LBPRGKRZSA-N 0 0 240.299 1.149 10 0 BDAERN Cc1nc([C@@H]2CCCN2c2ncc(F)cn2)no1 ZINC000408097815 180044925 /nfs/dbraw/zinc/04/49/25/180044925.db2.gz CAMQAJACKQLQNG-VIFPVBQESA-N 0 0 249.249 1.649 10 0 BDAERN Cc1nc([C@H]2CCC[NH2+]2)sc1C(=O)[O-] ZINC000083347010 180055500 /nfs/dbraw/zinc/05/55/00/180055500.db2.gz LOWIGUJPIVSLRP-ZCFIWIBFSA-N 0 0 212.274 1.574 10 0 BDAERN C[S@@](=O)CC(=O)CCCc1ccccc1 ZINC000725255749 538053849 /nfs/dbraw/zinc/05/38/49/538053849.db2.gz LEQSBHGGJPXGKD-OAHLLOKOSA-N 0 0 224.325 1.957 10 0 BDAERN CC1(C)CCS(=O)(=O)c2ccc(O)cc21 ZINC000725256086 538055759 /nfs/dbraw/zinc/05/57/59/538055759.db2.gz SYUJKCHYRPUIBH-UHFFFAOYSA-N 0 0 226.297 1.847 10 0 BDAERN COc1ccc2c(c1)CCC[C@@H]2S(N)(=O)=O ZINC000050350212 538056898 /nfs/dbraw/zinc/05/68/98/538056898.db2.gz CVSGQDDZKVXYJI-NSHDSACASA-N 0 0 241.312 1.361 10 0 BDAERN Nc1cccc(C(=O)NCC(F)F)c1 ZINC000133084550 191036998 /nfs/dbraw/zinc/03/69/98/191036998.db2.gz CRMAVWOVTCDWHA-UHFFFAOYSA-N 0 0 200.188 1.264 10 0 BDAERN CCN1C2(CCC(C)CC2)C(=O)CS1(=O)=O ZINC000725256566 538057636 /nfs/dbraw/zinc/05/76/36/538057636.db2.gz VBJLTSJUJFQTPT-UHFFFAOYSA-N 0 0 245.344 1.170 10 0 BDAERN C[C@@H]1C[C@@H]1c1noc(C[C@H](O)c2ccnn2C)n1 ZINC000725256990 538062282 /nfs/dbraw/zinc/06/22/82/538062282.db2.gz CWTPEITWQNAMGF-WEDXCCLWSA-N 0 0 248.286 1.203 10 0 BDAERN CN(C[C@H]1CCCO1)c1ccnc(Cl)n1 ZINC000051849726 350162494 /nfs/dbraw/zinc/16/24/94/350162494.db2.gz STTXUAGNKXKURG-MRVPVSSYSA-N 0 0 227.695 1.745 10 0 BDAERN Cc1nc2ncnc-2c(Cl)n1S ZINC000045672786 180116026 /nfs/dbraw/zinc/11/60/26/180116026.db2.gz NKULGHCEDVNVRY-UHFFFAOYSA-N 0 0 200.654 1.433 10 0 BDAERN Cc1ncc(CNCc2ccncn2)s1 ZINC000054789772 180154492 /nfs/dbraw/zinc/15/44/92/180154492.db2.gz PXALQDZPFAOTKY-UHFFFAOYSA-N 0 0 220.301 1.531 10 0 BDAERN Cc1cc(NN(C)C)c(C(=O)[O-])c(C)[nH+]1 ZINC000150324336 350194327 /nfs/dbraw/zinc/19/43/27/350194327.db2.gz YXRQZVWVTYCZHE-UHFFFAOYSA-N 0 0 209.249 1.285 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@@H]2CC[C@H]1C2 ZINC000049715846 180163442 /nfs/dbraw/zinc/16/34/42/180163442.db2.gz BRPXCFWTVNBXOZ-KOLCDFICSA-N 0 0 231.299 1.597 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)CC(F)(F)F ZINC000038095277 180163899 /nfs/dbraw/zinc/16/38/99/180163899.db2.gz BFTLFBQFYXNFKM-UHFFFAOYSA-N 0 0 247.220 1.607 10 0 BDAERN Cc1nccc(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000084233811 180201214 /nfs/dbraw/zinc/20/12/14/180201214.db2.gz FKTVYBNLDSRDFY-UWVGGRQHSA-N 0 0 207.277 1.358 10 0 BDAERN Cc1ncc2c(Br)ccn2n1 ZINC000082372931 180176671 /nfs/dbraw/zinc/17/66/71/180176671.db2.gz LUWKVCIZAYACOH-UHFFFAOYSA-N 0 0 212.050 1.800 10 0 BDAERN OC1(CN2CCn3ccnc3C2)CCCC1 ZINC000083588064 350249061 /nfs/dbraw/zinc/24/90/61/350249061.db2.gz ZGQHJUSBFLGMHO-UHFFFAOYSA-N 0 0 221.304 1.004 10 0 BDAERN C[C@@H]1OC(C)(C)O[C@@H]1C(=O)NCc1ccccc1 ZINC000222910438 350255953 /nfs/dbraw/zinc/25/59/53/350255953.db2.gz LUYIETYSMAAUHK-JQWIXIFHSA-N 0 0 249.310 1.843 10 0 BDAERN COCC(C)(C)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000309291257 350256043 /nfs/dbraw/zinc/25/60/43/350256043.db2.gz JLNOPMDJGHTLFB-JGPRNRPPSA-N 0 0 225.332 1.821 10 0 BDAERN Cc1nccn1C[C@@H](O)c1ccccc1N ZINC000051327297 180267130 /nfs/dbraw/zinc/26/71/30/180267130.db2.gz YMUCTMCTPMITET-GFCCVEGCSA-N 0 0 217.272 1.507 10 0 BDAERN CC1(C)OC[C@H](COc2cscn2)O1 ZINC000223934420 350299579 /nfs/dbraw/zinc/29/95/79/350299579.db2.gz DJORFAXPYNQDGG-ZETCQYMHSA-N 0 0 215.274 1.673 10 0 BDAERN C=CC(=O)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000037833231 350287431 /nfs/dbraw/zinc/28/74/31/350287431.db2.gz FMTSXQWOILTTOJ-VIFPVBQESA-N 0 0 205.261 1.302 10 0 BDAERN C[C@@H]1CCC[N@@H+]1C[C@@H]1CC[C@@H](C(=O)[O-])O1 ZINC000225416663 350362340 /nfs/dbraw/zinc/36/23/40/350362340.db2.gz PCGRURBQTJKXCL-UTLUCORTSA-N 0 0 213.277 1.103 10 0 BDAERN Cc1nn(-c2cc[nH+]cc2)c(C)c1CC(=O)[O-] ZINC000035779320 180330908 /nfs/dbraw/zinc/33/09/08/180330908.db2.gz IXYWLLDYBCRUSW-UHFFFAOYSA-N 0 0 231.255 1.511 10 0 BDAERN Cc1nn(-c2ccccc2)c(N(C)C)c1CO ZINC000034957083 180331293 /nfs/dbraw/zinc/33/12/93/180331293.db2.gz ZXVIIPKSXARSNC-UHFFFAOYSA-N 0 0 231.299 1.739 10 0 BDAERN Cc1ncsc1CNC(=O)c1ccccc1N ZINC000082290831 180320959 /nfs/dbraw/zinc/32/09/59/180320959.db2.gz GZBJAYYOTIDCFW-UHFFFAOYSA-N 0 0 247.323 1.964 10 0 BDAERN O=C(NCCCO)[C@H]1C[C@H]1C1CCCCC1 ZINC000162802923 350433030 /nfs/dbraw/zinc/43/30/30/350433030.db2.gz XNQJIAYWXHBQJN-RYUDHWBXSA-N 0 0 225.332 1.701 10 0 BDAERN Cc1nn(C)c(C)c1NC1CCS(=O)CC1 ZINC000042336032 180343275 /nfs/dbraw/zinc/34/32/75/180343275.db2.gz KTBQNSVNBMIYHU-UHFFFAOYSA-N 0 0 241.360 1.360 10 0 BDAERN Cc1nn(C)c(C=O)c1Br ZINC000082381371 180349145 /nfs/dbraw/zinc/34/91/45/180349145.db2.gz RPUYPBVCDLSHRP-UHFFFAOYSA-N 0 0 203.039 1.304 10 0 BDAERN Cc1nn(C)c(N(CCO)C2CCCC2)c1N ZINC000042502470 180352878 /nfs/dbraw/zinc/35/28/78/180352878.db2.gz MLKDBMKAAOWCRL-UHFFFAOYSA-N 0 0 238.335 1.052 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@@H]2C)c1C[NH3+] ZINC000020469568 180355517 /nfs/dbraw/zinc/35/55/17/180355517.db2.gz UEOIVDKLRCYMSL-VIFPVBQESA-N 0 0 222.336 1.566 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)c2cccnc2)c1N ZINC000036749395 180360462 /nfs/dbraw/zinc/36/04/62/180360462.db2.gz UDQKERLPFAPCGK-QMMMGPOBSA-N 0 0 231.303 1.879 10 0 BDAERN Cc1nn(C)c(N[C@@H]2CCCC[C@H]2O)c1N ZINC000051999769 180359736 /nfs/dbraw/zinc/35/97/36/180359736.db2.gz VFIBBBQAMUPRSB-RKDXNWHRSA-N 0 0 224.308 1.026 10 0 BDAERN Cc1nn(C)c(OC[C@@H]2CCCCO2)c1N ZINC000036749538 180359966 /nfs/dbraw/zinc/35/99/66/180359966.db2.gz CVMPKXVDMRNICV-VIFPVBQESA-N 0 0 225.292 1.259 10 0 BDAERN Cc1nn(C)c(Sc2ncccn2)c1N ZINC000036749646 180361791 /nfs/dbraw/zinc/36/17/91/180361791.db2.gz WUCAJVBWDCJGOE-UHFFFAOYSA-N 0 0 221.289 1.252 10 0 BDAERN Cc1nn(C)c(Oc2cccc(O)c2)c1C(N)=O ZINC000104319124 180362152 /nfs/dbraw/zinc/36/21/52/180362152.db2.gz FBCXIGZLOJNIMN-UHFFFAOYSA-N 0 0 247.254 1.325 10 0 BDAERN Cc1nn(C)cc1C(=O)N[C@H](C)C(C)C ZINC000113012566 180370589 /nfs/dbraw/zinc/37/05/89/180370589.db2.gz FHGFHHRHJPBZLN-MRVPVSSYSA-N 0 0 209.293 1.503 10 0 BDAERN O=C([O-])c1cccc(-c2n[nH]c3c2C[NH2+]CC3)c1 ZINC000725265604 538092752 /nfs/dbraw/zinc/09/27/52/538092752.db2.gz MXBSNCWQDSJSCP-UHFFFAOYSA-N 0 0 243.266 1.421 10 0 BDAERN C[C@@H]1CC[C@]2(C1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226596308 350441599 /nfs/dbraw/zinc/44/15/99/350441599.db2.gz WWBHYLGJEKASPB-BHNWBGBOSA-N 0 0 201.291 1.292 10 0 BDAERN Cc1nn(C)c2[nH]c3c(c(=O)c12)CCCC3 ZINC000040973570 180361273 /nfs/dbraw/zinc/36/12/73/180361273.db2.gz BRGVVESKICPCPN-UHFFFAOYSA-N 0 0 217.272 1.449 10 0 BDAERN Cc1nn(CC(=O)N2CCC[C@@H]2C)c(C)c1N ZINC000037909637 180384005 /nfs/dbraw/zinc/38/40/05/180384005.db2.gz BLYMXMMIYRMPIU-QMMMGPOBSA-N 0 0 236.319 1.093 10 0 BDAERN CCCn1cccc1-c1noc([C@H](C)N)n1 ZINC000409423316 350474824 /nfs/dbraw/zinc/47/48/24/350474824.db2.gz PSYWYVDFRIMXRY-QMMMGPOBSA-N 0 0 220.276 1.968 10 0 BDAERN Cc1nn(Cn2ccnc2C)c(C)c1N ZINC000073739668 180392306 /nfs/dbraw/zinc/39/23/06/180392306.db2.gz AHKRNTDSECCFAR-UHFFFAOYSA-N 0 0 205.265 1.093 10 0 BDAERN Cc1nn(Cc2nnsc2N)c(C)c1Cl ZINC000050829684 180392591 /nfs/dbraw/zinc/39/25/91/180392591.db2.gz OSBIMUZBPBWLEZ-UHFFFAOYSA-N 0 0 243.723 1.635 10 0 BDAERN Cc1nn2c(c1Br)CNCC2 ZINC000083299412 180394522 /nfs/dbraw/zinc/39/45/22/180394522.db2.gz VNWHQOGRMNLNEF-UHFFFAOYSA-N 0 0 216.082 1.057 10 0 BDAERN Cc1nn(CCCn2ccnc2)c(C)c1CO ZINC000049328879 180388061 /nfs/dbraw/zinc/38/80/61/180388061.db2.gz AOHHKJQVPLFXLV-UHFFFAOYSA-N 0 0 234.303 1.279 10 0 BDAERN Cn1c(CO)cnc1SC(F)(F)F ZINC000227603462 350503186 /nfs/dbraw/zinc/50/31/86/350503186.db2.gz UYYRLTIWCJQEAO-UHFFFAOYSA-N 0 0 212.196 1.524 10 0 BDAERN Cc1nn(C[C@H]2CCOC2)c(N)c1Cl ZINC000043667669 180391177 /nfs/dbraw/zinc/39/11/77/180391177.db2.gz ISWSONNJNPWJOG-SSDOTTSWSA-N 0 0 215.684 1.464 10 0 BDAERN CC(C)N1C(=S)N=NC1c1csnn1 ZINC000228205647 350533361 /nfs/dbraw/zinc/53/33/61/350533361.db2.gz LEWXTKWALATDKH-UHFFFAOYSA-N 0 0 227.318 1.666 10 0 BDAERN C[C@@H]1CC[C@H](NS(=O)(=O)C(C)(C)C)C1 ZINC000128831498 350567003 /nfs/dbraw/zinc/56/70/03/350567003.db2.gz QUQYLBFXLBVIFA-BDAKNGLRSA-N 0 0 219.350 1.893 10 0 BDAERN CCCOCC(=O)NCC[C@@H]1CCCO1 ZINC000065583208 350579298 /nfs/dbraw/zinc/57/92/98/350579298.db2.gz KHXPZXAXKBATFD-JTQLQIEISA-N 0 0 215.293 1.098 10 0 BDAERN COC(=O)N1CCO[C@H](c2ccncc2)CC1 ZINC000616593927 350586366 /nfs/dbraw/zinc/58/63/66/350586366.db2.gz MLKAVOMBDDFVPY-NSHDSACASA-N 0 0 236.271 1.611 10 0 BDAERN CC(C)N1CCOCC[C@H]1c1cocn1 ZINC000616597347 350652392 /nfs/dbraw/zinc/65/23/92/350652392.db2.gz DHGCNAXLEJNDPV-NSHDSACASA-N 0 0 210.277 1.846 10 0 BDAERN CCN(Cc1nnc(C)n1CC)CC1CC1 ZINC000112210576 350653035 /nfs/dbraw/zinc/65/30/35/350653035.db2.gz BWDLKAAUMNMAHK-UHFFFAOYSA-N 0 0 222.336 1.838 10 0 BDAERN COc1ccc(C(C)(C)c2nn[nH]n2)cc1OC ZINC000095138394 350655495 /nfs/dbraw/zinc/65/54/95/350655495.db2.gz LICBAFOIRZZKCB-UHFFFAOYSA-N 0 0 248.286 1.543 10 0 BDAERN CC(C)N1CCOCC[C@@H]1c1cc[nH]n1 ZINC000616598230 350657480 /nfs/dbraw/zinc/65/74/80/350657480.db2.gz INJTZDMIGMPNGY-LLVKDONJSA-N 0 0 209.293 1.582 10 0 BDAERN OCC[N@@H+]1CCOCC[C@@H]1c1cccc(F)c1 ZINC000616599155 350726142 /nfs/dbraw/zinc/72/61/42/350726142.db2.gz PIOQTZMCIHWKQA-CYBMUJFWSA-N 0 0 239.290 1.581 10 0 BDAERN CC[N@@H+]1CCOCC[C@@H]1c1cccc(CO)c1 ZINC000616599963 350777913 /nfs/dbraw/zinc/77/79/13/350777913.db2.gz ZYXKVKNVLNSMGE-CQSZACIVSA-N 0 0 235.327 1.962 10 0 BDAERN CC(=O)Nc1ccccc1[C@@H]1CN(C)CCO1 ZINC000616601735 350786901 /nfs/dbraw/zinc/78/69/01/350786901.db2.gz GHANMRWJERGMLK-ZDUSSCGKSA-N 0 0 234.299 1.648 10 0 BDAERN CCOc1ccnc2sc(C(N)=O)c(N)c21 ZINC000038764752 350787476 /nfs/dbraw/zinc/78/74/76/350787476.db2.gz VNVATLHJMLMMAG-UHFFFAOYSA-N 0 0 237.284 1.376 10 0 BDAERN CC(=O)N1CCCC[C@H](c2ccnnc2)C1 ZINC000616602911 350788225 /nfs/dbraw/zinc/78/82/25/350788225.db2.gz RZDXBQXCYVJUES-LBPRGKRZSA-N 0 0 219.288 1.593 10 0 BDAERN c1ccc2c(c1)nncc2[C@H]1COCCN1 ZINC000616603537 350790126 /nfs/dbraw/zinc/79/01/26/350790126.db2.gz XVHFEFOCQMOSGL-GFCCVEGCSA-N 0 0 215.256 1.291 10 0 BDAERN CN1CCO[C@@H](c2cccc3nnccc32)C1 ZINC000616603476 350790186 /nfs/dbraw/zinc/79/01/86/350790186.db2.gz PBIHEYKHANUWBA-CYBMUJFWSA-N 0 0 229.283 1.633 10 0 BDAERN NC(=O)N1CCCCC[C@@H]1c1ccncn1 ZINC000616605460 350794932 /nfs/dbraw/zinc/79/49/32/350794932.db2.gz LCKZNGGIHYFUDD-SNVBAGLBSA-N 0 0 220.276 1.472 10 0 BDAERN COC(=O)N1CCC[C@@H]1c1ccc(C(N)=O)cc1 ZINC000616607274 350800058 /nfs/dbraw/zinc/80/00/58/350800058.db2.gz NVWUGBJEXCDUFN-LLVKDONJSA-N 0 0 248.282 1.689 10 0 BDAERN [NH3+]CCN1CCC[C@H]1c1cccc(C(=O)[O-])c1 ZINC000616608489 350804430 /nfs/dbraw/zinc/80/44/30/350804430.db2.gz WULYPDSPULIHKA-LBPRGKRZSA-N 0 0 234.299 1.480 10 0 BDAERN CO[C@H]1CCCN1CCNC(=O)OC(C)(C)C ZINC000616608360 350804591 /nfs/dbraw/zinc/80/45/91/350804591.db2.gz RBDPOXQBFNMPTR-JTQLQIEISA-N 0 0 244.335 1.579 10 0 BDAERN COC(=O)N1CCCC[C@@H]1c1cocn1 ZINC000616611390 350808679 /nfs/dbraw/zinc/80/86/79/350808679.db2.gz BLEJUJNBSMXNKN-SECBINFHSA-N 0 0 210.233 1.968 10 0 BDAERN CN(c1ncnc(Cl)c1N)C(C)(C)C ZINC000306683620 350842199 /nfs/dbraw/zinc/84/21/99/350842199.db2.gz WPDLBKYBYPVDIN-UHFFFAOYSA-N 0 0 214.700 1.947 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1cccc(N)n1 ZINC000616615080 350844567 /nfs/dbraw/zinc/84/45/67/350844567.db2.gz FRBJHSASVJEPPZ-SECBINFHSA-N 0 0 220.276 1.270 10 0 BDAERN CC1(C)OC[C@H]([C@H]2CCCOC2)[C@H]1O ZINC000306705133 350853996 /nfs/dbraw/zinc/85/39/96/350853996.db2.gz KGBDRYQBUFMPMP-IVZWLZJFSA-N 0 0 200.278 1.199 10 0 BDAERN Cc1nscc1C(=O)N1[C@H](C)COC[C@H]1C ZINC000179505623 180525516 /nfs/dbraw/zinc/52/55/16/180525516.db2.gz BDHVFJMQKQQXKJ-HTQZYQBOSA-N 0 0 240.328 1.701 10 0 BDAERN CC(C)(CO)Sc1ncc(Cl)cn1 ZINC000306707567 350854563 /nfs/dbraw/zinc/85/45/63/350854563.db2.gz NABMCVZBUQUVLJ-UHFFFAOYSA-N 0 0 218.709 1.993 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1ccon1 ZINC000616616607 350856784 /nfs/dbraw/zinc/85/67/84/350856784.db2.gz JQUBAFHLKRSPKX-VIFPVBQESA-N 0 0 210.233 1.968 10 0 BDAERN CN1CC(=O)N[C@@H]1c1ccc(Br)o1 ZINC000306709607 350859173 /nfs/dbraw/zinc/85/91/73/350859173.db2.gz PRZQQYPLZSHIGW-QMMMGPOBSA-N 0 0 245.076 1.102 10 0 BDAERN CC(=O)c1cnnn1Cc1ccsc1 ZINC000306709390 350859368 /nfs/dbraw/zinc/85/93/68/350859368.db2.gz PPIXOZKMDJADHF-UHFFFAOYSA-N 0 0 207.258 1.591 10 0 BDAERN C[C@@H]1SCC[C@H]1Nc1ccc(N)nc1 ZINC000306676700 350828921 /nfs/dbraw/zinc/82/89/21/350828921.db2.gz WWMWWNYBOYSHNC-IONNQARKSA-N 0 0 209.318 1.970 10 0 BDAERN O[C@@H]1CCCN(c2nc(Cl)ns2)C1 ZINC000306732585 350901139 /nfs/dbraw/zinc/90/11/39/350901139.db2.gz SCMVOWQIGSZCRH-RXMQYKEDSA-N 0 0 219.697 1.153 10 0 BDAERN COC(=O)N1CCC[C@@H](c2cccc(N)n2)C1 ZINC000616618726 350924801 /nfs/dbraw/zinc/92/48/01/350924801.db2.gz ULFUUYXMBSWTQY-SECBINFHSA-N 0 0 235.287 1.610 10 0 BDAERN O=C([O-])c1ccc(C2CC[NH+](CCO)CC2)cc1 ZINC000616619128 350926505 /nfs/dbraw/zinc/92/65/05/350926505.db2.gz FHMZGMGZQCMKHZ-UHFFFAOYSA-N 0 0 249.310 1.557 10 0 BDAERN O=C([O-])c1cccc([C@@H]2CCC[N@@H+](CCO)C2)c1 ZINC000616619984 350928180 /nfs/dbraw/zinc/92/81/80/350928180.db2.gz DLXVEPMFVUUQQC-CYBMUJFWSA-N 0 0 249.310 1.557 10 0 BDAERN O=[N+]([O-])c1sccc1NCC1CC(O)C1 ZINC000382626046 350931060 /nfs/dbraw/zinc/93/10/60/350931060.db2.gz HZUUQWBMCGQSNR-UHFFFAOYSA-N 0 0 228.273 1.839 10 0 BDAERN CC(=O)N1CCC(c2cccc(N)n2)CC1 ZINC000616620169 350934643 /nfs/dbraw/zinc/93/46/43/350934643.db2.gz NTTTVAYYJXWDFO-UHFFFAOYSA-N 0 0 219.288 1.390 10 0 BDAERN CC[C@@H](F)Cn1cncc(Br)c1=O ZINC000306711646 350871942 /nfs/dbraw/zinc/87/19/42/350871942.db2.gz SIZLOYJWLONAGQ-ZCFIWIBFSA-N 0 0 249.083 1.754 10 0 BDAERN C[C@@]1(c2ncc(N)c(=O)[nH]2)CCCS1 ZINC000306712462 350873318 /nfs/dbraw/zinc/87/33/18/350873318.db2.gz UGONIZXVTFSFHG-VIFPVBQESA-N 0 0 211.290 1.507 10 0 BDAERN CS[C@H]1CC[C@H]1NC(=O)C(C)(F)F ZINC000306717630 350877449 /nfs/dbraw/zinc/87/74/49/350877449.db2.gz VLSPFFLFJKDODS-RITPCOANSA-N 0 0 209.261 1.652 10 0 BDAERN COC(=O)N1CCC[C@@H](c2ccnnc2)C1 ZINC000616617853 350878383 /nfs/dbraw/zinc/87/83/83/350878383.db2.gz CBOGBDMKHCQQLO-SNVBAGLBSA-N 0 0 221.260 1.422 10 0 BDAERN OCc1cc(F)cc(Br)c1O ZINC000215838804 350881177 /nfs/dbraw/zinc/88/11/77/350881177.db2.gz HEYYIGDLLQYXGQ-UHFFFAOYSA-N 0 0 221.025 1.786 10 0 BDAERN NCc1ncn(Cc2csc(Cl)c2)n1 ZINC000306723579 350890342 /nfs/dbraw/zinc/89/03/42/350890342.db2.gz HHUDBOPQGXHHFB-UHFFFAOYSA-N 0 0 228.708 1.500 10 0 BDAERN Cc1csc([C@@H](N)c2cn(C)cn2)n1 ZINC000306723002 350892066 /nfs/dbraw/zinc/89/20/66/350892066.db2.gz GGTFTDFNJZMESV-QMMMGPOBSA-N 0 0 208.290 1.233 10 0 BDAERN OCc1nnc(NC[C@@H]2CCCS2)s1 ZINC000306725014 350893007 /nfs/dbraw/zinc/89/30/07/350893007.db2.gz JWYMFGPQAIOWJL-LURJTMIESA-N 0 0 231.346 1.338 10 0 BDAERN COc1ccncc1C(=O)[C@H]1CCOC1 ZINC000306728690 350897221 /nfs/dbraw/zinc/89/72/21/350897221.db2.gz NRZNNKSTXQTGLJ-QMMMGPOBSA-N 0 0 207.229 1.309 10 0 BDAERN O=C(NCC1=CCOCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000397766584 350964044 /nfs/dbraw/zinc/96/40/44/350964044.db2.gz ZJCLMZGNRXTZTR-ZSBIGDGJSA-N 0 0 221.300 1.495 10 0 BDAERN O[C@H](Cc1cncs1)c1cccnc1 ZINC000159662875 350967945 /nfs/dbraw/zinc/96/79/45/350967945.db2.gz HTCDJNMQBIFVGW-SNVBAGLBSA-N 0 0 206.270 1.814 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cc(Br)c[nH]1 ZINC000052292789 350981655 /nfs/dbraw/zinc/98/16/55/350981655.db2.gz WMKWQRYZPTYOFV-CAHLUQPWSA-N 0 0 243.104 1.915 10 0 BDAERN C[C@H](NC(=S)NN)C1CCCCC1 ZINC000052341317 350988405 /nfs/dbraw/zinc/98/84/05/350988405.db2.gz LAEYGHAEVUCMQS-ZETCQYMHSA-N 0 0 201.339 1.293 10 0 BDAERN Cc1nc([C@H](O)c2cn(C)cn2)cs1 ZINC000306763815 350994657 /nfs/dbraw/zinc/99/46/57/350994657.db2.gz GMLPPMAREKOUIW-SECBINFHSA-N 0 0 209.274 1.267 10 0 BDAERN c1nnc(NC[C@@H]2CSCCS2)o1 ZINC000306764783 351000606 /nfs/dbraw/zinc/00/06/06/351000606.db2.gz VNJGUSWWICUYDN-ZCFIWIBFSA-N 0 0 217.319 1.330 10 0 BDAERN C[C@@H](O)C[C@@H]1CCCN1c1nsnc1Cl ZINC000306769908 351000677 /nfs/dbraw/zinc/00/06/77/351000677.db2.gz BNXRJSCVVDHCBR-RQJHMYQMSA-N 0 0 247.751 1.931 10 0 BDAERN CNC(=O)CNc1ccncc1Br ZINC000159814865 351006124 /nfs/dbraw/zinc/00/61/24/351006124.db2.gz SJAPBMZALLECEO-UHFFFAOYSA-N 0 0 244.092 1.002 10 0 BDAERN NC(=O)N1CCC[C@H](c2ccc(CCO)cc2)C1 ZINC000616620808 350945219 /nfs/dbraw/zinc/94/52/19/350945219.db2.gz LTYPTTQZCAEKIQ-ZDUSSCGKSA-N 0 0 248.326 1.480 10 0 BDAERN Nc1noc(-c2ccncc2Br)n1 ZINC000306776412 351017880 /nfs/dbraw/zinc/01/78/80/351017880.db2.gz YSNHDYPZBAQXJJ-UHFFFAOYSA-N 0 0 241.048 1.476 10 0 BDAERN OC[C@@H]1C[C@@H]1Nc1nc(C2CC2)ns1 ZINC000306779984 351020549 /nfs/dbraw/zinc/02/05/49/351020549.db2.gz IFVNSGCHZVPEKG-BQBZGAKWSA-N 0 0 211.290 1.208 10 0 BDAERN C[C@@H]1CSC[C@]1([NH2+]C1CCCC1)C(=O)[O-] ZINC000306795108 351043046 /nfs/dbraw/zinc/04/30/46/351043046.db2.gz GINYDILDFYXORB-LDYMZIIASA-N 0 0 229.345 1.725 10 0 BDAERN Cc1ccc(C(=O)N2CC2)c(Br)n1 ZINC000306794745 351043480 /nfs/dbraw/zinc/04/34/80/351043480.db2.gz TVVJUCZRWBMXLK-UHFFFAOYSA-N 0 0 241.088 1.608 10 0 BDAERN CC(C)C[C@H]1C[C@H]1n1c(=O)[nH][nH]c1=S ZINC000306795789 351043612 /nfs/dbraw/zinc/04/36/12/351043612.db2.gz GUKLBNAPUBXGJZ-NKWVEPMBSA-N 0 0 213.306 1.467 10 0 BDAERN CSC(C)(C)CNc1nccnc1N ZINC000231661828 351052422 /nfs/dbraw/zinc/05/24/22/351052422.db2.gz VPCSQCWDEUXOMN-UHFFFAOYSA-N 0 0 212.322 1.612 10 0 BDAERN Cc1ccoc1C(=O)c1cnc(C)n1C ZINC000306806356 351056156 /nfs/dbraw/zinc/05/61/56/351056156.db2.gz JLBLAEAYWRXJAW-UHFFFAOYSA-N 0 0 204.229 1.861 10 0 BDAERN C[C@@](O)(c1ccoc1)c1cnc(N)s1 ZINC000159859715 351013904 /nfs/dbraw/zinc/01/39/04/351013904.db2.gz XESAGYNHDPQPKG-SECBINFHSA-N 0 0 210.258 1.574 10 0 BDAERN C[C@@H](CNc1ccncc1Cl)[S@@](C)=O ZINC000159858289 351013908 /nfs/dbraw/zinc/01/39/08/351013908.db2.gz QCBJSKUZAOSXQD-WJWGPLDTSA-N 0 0 232.736 1.914 10 0 BDAERN CC(=O)CNC(=O)c1ccc(F)cc1C ZINC000159866223 351015169 /nfs/dbraw/zinc/01/51/69/351015169.db2.gz BRTJKZYSRVYQHA-UHFFFAOYSA-N 0 0 209.220 1.453 10 0 BDAERN CC(=O)N1CCCC[C@H](Nc2ccccn2)C1 ZINC000616629812 351100900 /nfs/dbraw/zinc/10/09/00/351100900.db2.gz UVPUXLURRXDWKS-LBPRGKRZSA-N 0 0 233.315 1.895 10 0 BDAERN NC(=O)N1CCCC[C@H](c2ncccn2)C1 ZINC000616629975 351101476 /nfs/dbraw/zinc/10/14/76/351101476.db2.gz WZQLCDGMPGZUIE-VIFPVBQESA-N 0 0 220.276 1.125 10 0 BDAERN NC(=O)N1CCC[C@H](c2ccon2)CC1 ZINC000616629977 351101483 /nfs/dbraw/zinc/10/14/83/351101483.db2.gz XIIIYBTXFVZRMJ-QMMMGPOBSA-N 0 0 209.249 1.323 10 0 BDAERN NC(=O)N1CCCC[C@@H](c2cocn2)C1 ZINC000616631396 351105441 /nfs/dbraw/zinc/10/54/41/351105441.db2.gz ZCYQPVXSECLTAD-MRVPVSSYSA-N 0 0 209.249 1.323 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1ccccc1CO ZINC000616626596 351106335 /nfs/dbraw/zinc/10/63/35/351106335.db2.gz 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10 0 BDAERN COC1CN(C[C@H]2CCCCCC2=O)C1 ZINC000306820318 351094560 /nfs/dbraw/zinc/09/45/60/351094560.db2.gz MTYMVWFGUGLEIF-SNVBAGLBSA-N 0 0 211.305 1.466 10 0 BDAERN CC(=O)N1CCCC[C@@H](c2cncnc2)C1 ZINC000616627455 351095546 /nfs/dbraw/zinc/09/55/46/351095546.db2.gz FPZWTUPDJIXUFX-LLVKDONJSA-N 0 0 219.288 1.593 10 0 BDAERN NC(=O)N1CCC[C@H](c2cn[nH]c2)CC1 ZINC000616627758 351096652 /nfs/dbraw/zinc/09/66/52/351096652.db2.gz KYUBKYQDUZOJKO-QMMMGPOBSA-N 0 0 208.265 1.058 10 0 BDAERN NC(=O)N1CCC[C@@H](c2ccc(CO)cc2)CC1 ZINC000616627819 351096717 /nfs/dbraw/zinc/09/67/17/351096717.db2.gz IHTNDAYGYGDTDA-GFCCVEGCSA-N 0 0 248.326 1.827 10 0 BDAERN NC(=O)N1CCC[C@@H](c2cccc(N)c2)CC1 ZINC000616627954 351096721 /nfs/dbraw/zinc/09/67/21/351096721.db2.gz LVEGROPPHULHJJ-SNVBAGLBSA-N 0 0 233.315 1.917 10 0 BDAERN CC(=O)N1CCCC[C@@H](c2cccnc2N)C1 ZINC000616628192 351097553 /nfs/dbraw/zinc/09/75/53/351097553.db2.gz HQCHNHLUPMOWPJ-LLVKDONJSA-N 0 0 233.315 1.780 10 0 BDAERN CC(=O)N1CCCC[C@H](c2cnoc2)C1 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Cc1nnc([C@@H](C)N2CCS[C@@H](C)C2)o1 ZINC000246115617 374168050 /nfs/dbraw/zinc/16/80/50/374168050.db2.gz KEEXKTNTPULOND-JGVFFNPUSA-N 0 0 227.333 1.876 10 0 BDAERN O=C(NC[C@H]1CCCC[C@H]1O)Nc1ccncc1 ZINC000077515602 182236503 /nfs/dbraw/zinc/23/65/03/182236503.db2.gz YKVAQVMKDURUGD-ZYHUDNBSSA-N 0 0 249.314 1.754 10 0 BDAERN Nc1ccc(C(=O)c2cc[nH]c2)c(F)c1 ZINC000070671579 374171845 /nfs/dbraw/zinc/17/18/45/374171845.db2.gz WDUBSHDBNALZCI-UHFFFAOYSA-N 0 0 204.204 1.967 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)CCOC[C@H]1CCCO1 ZINC000246251960 374232271 /nfs/dbraw/zinc/23/22/71/374232271.db2.gz ZYJHXDGDGVYESB-MXWKQRLJSA-N 0 0 227.304 1.097 10 0 BDAERN CC[C@](C)(CO)Nc1nsnc1Cl ZINC000070898095 374225750 /nfs/dbraw/zinc/22/57/50/374225750.db2.gz CSPKVNFXFIEZJF-SSDOTTSWSA-N 0 0 221.713 1.764 10 0 BDAERN Cc1cc(NC[C@H](O)C2CC2)nc(Cl)n1 ZINC000070891927 374225994 /nfs/dbraw/zinc/22/59/94/374225994.db2.gz MVTAWCGUFUEEHR-QMMMGPOBSA-N 0 0 227.695 1.621 10 0 BDAERN C[C@H]1S[C@@H](c2ccc(N)cc2)NC1=O 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10 0 BDAERN OC[C@@H](O)CSCCCOc1ccccc1 ZINC000086660040 183113811 /nfs/dbraw/zinc/11/38/11/183113811.db2.gz IYHOXZOUEDCURB-LLVKDONJSA-N 0 0 242.340 1.542 10 0 BDAERN OC[C@@H]1CCCN1c1ccc(OC(F)F)cn1 ZINC000269976382 183119650 /nfs/dbraw/zinc/11/96/50/183119650.db2.gz PSTUTCHGYNOBDP-QMMMGPOBSA-N 0 0 244.241 1.644 10 0 BDAERN OC[C@@H]1CCCN1c1ccnc(Cl)c1 ZINC000116590637 183119911 /nfs/dbraw/zinc/11/99/11/183119911.db2.gz RXRAPWQADMIDFD-VIFPVBQESA-N 0 0 212.680 1.696 10 0 BDAERN OCCn1cc(Br)c(C2CC2)n1 ZINC000020313212 183102719 /nfs/dbraw/zinc/10/27/19/183102719.db2.gz JHIJQCDLPSNWTF-UHFFFAOYSA-N 0 0 231.093 1.515 10 0 BDAERN OC[C@@H](Nc1ccc(F)cc1)[C@@H]1CCOC1 ZINC000038114161 183109362 /nfs/dbraw/zinc/10/93/62/183109362.db2.gz QTXIMBJEVGDKOQ-BXKDBHETSA-N 0 0 225.263 1.635 10 0 BDAERN OC[C@@H](O)CCc1ccc(Cl)cc1 ZINC000062168807 183110741 /nfs/dbraw/zinc/11/07/41/183110741.db2.gz SHKMPJIFEJDBSQ-JTQLQIEISA-N 0 0 200.665 1.626 10 0 BDAERN OC[C@@H](Nc1ncc(F)cn1)c1ccco1 ZINC000301802928 183111421 /nfs/dbraw/zinc/11/14/21/183111421.db2.gz XCXOOEONXGSICO-MRVPVSSYSA-N 0 0 223.207 1.354 10 0 BDAERN CCCCc1cc2c(o1)n(C)c(=O)n(C)c2=O ZINC000039121086 169017921 /nfs/dbraw/zinc/01/79/21/169017921.db2.gz JMAZNOBHPYGANK-UHFFFAOYSA-N 0 0 236.271 1.173 10 0 BDAERN OC[C@H](O)CNc1ccc(Cl)cc1F ZINC000077568284 183143484 /nfs/dbraw/zinc/14/34/84/183143484.db2.gz RUVPJFVQSZQNND-SSDOTTSWSA-N 0 0 219.643 1.244 10 0 BDAERN OC[C@@H]1CNc2c1cccc2Br ZINC000071486799 183128365 /nfs/dbraw/zinc/12/83/65/183128365.db2.gz VGTJYRHPIFJULV-LURJTMIESA-N 0 0 228.089 1.951 10 0 BDAERN OC[C@H]1CCCCN1c1nc2ccccc2[nH]1 ZINC000040431681 183148888 /nfs/dbraw/zinc/14/88/88/183148888.db2.gz LPKXKJOIILDJOJ-SNVBAGLBSA-N 0 0 231.299 1.914 10 0 BDAERN OC[C@H]1CN(C/C=C\c2ccccc2)CCO1 ZINC000336680589 183154313 /nfs/dbraw/zinc/15/43/13/183154313.db2.gz HFQQQHFVHGTRCL-HJHHMULASA-N 0 0 233.311 1.393 10 0 BDAERN CCCCn1nccc1NC(=O)[C@H](C)COC ZINC000103379126 169039216 /nfs/dbraw/zinc/03/92/16/169039216.db2.gz 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1.330 10 0 BDAERN O[C@H](CCN1CCOCC1)c1cccs1 ZINC000034726295 183219005 /nfs/dbraw/zinc/21/90/05/183219005.db2.gz DKXAMSOEZZDFJM-SNVBAGLBSA-N 0 0 227.329 1.504 10 0 BDAERN O[C@H](Cn1nnc2ccccc21)c1ccncc1 ZINC000005332326 183228346 /nfs/dbraw/zinc/22/83/46/183228346.db2.gz XIQILHFLGOSLLP-CYBMUJFWSA-N 0 0 240.266 1.560 10 0 BDAERN CCCN(CC(=O)NC)c1cccc(F)c1N ZINC000042405963 169095676 /nfs/dbraw/zinc/09/56/76/169095676.db2.gz NMXOBVIWDTZWMM-UHFFFAOYSA-N 0 0 239.294 1.370 10 0 BDAERN O[C@]1(c2ccccc2)CN2CCCC[C@@H]2CO1 ZINC000033827097 183251801 /nfs/dbraw/zinc/25/18/01/183251801.db2.gz BIJZFBSSXSPHMI-ZIAGYGMSSA-N 0 0 233.311 1.716 10 0 BDAERN Oc1ccc(CNc2ncnc3nc[nH]c32)cc1 ZINC000034050324 183272289 /nfs/dbraw/zinc/27/22/89/183272289.db2.gz XTKJIEMODDQCRV-UHFFFAOYSA-N 0 0 241.254 1.671 10 0 BDAERN CCCN(Cc1cccc(N)c1)C(N)=O ZINC000035364967 169175137 /nfs/dbraw/zinc/17/51/37/169175137.db2.gz FZTHRERTHURZAE-UHFFFAOYSA-N 0 0 207.277 1.560 10 0 BDAERN Oc1cccc2ccc(-n3ccnn3)nc12 ZINC000090715134 183298656 /nfs/dbraw/zinc/29/86/56/183298656.db2.gz YRJFBEDDLDHUAL-UHFFFAOYSA-N 0 0 212.212 1.521 10 0 BDAERN c1sc([C@@H]2COCCN2)nc1-c1ccncc1 ZINC000076136811 183329485 /nfs/dbraw/zinc/32/94/85/183329485.db2.gz ANMQQECSFVPNNP-JTQLQIEISA-N 0 0 247.323 1.866 10 0 BDAERN O=c1ncc(Br)c2[nH]snc1-2 ZINC000261508917 183309027 /nfs/dbraw/zinc/30/90/27/183309027.db2.gz YHQKFAWQSQRXDM-UHFFFAOYSA-N 0 0 232.062 1.554 10 0 BDAERN S=C1NCCN1CCc1ccccc1 ZINC000045394456 183312665 /nfs/dbraw/zinc/31/26/65/183312665.db2.gz VTOHMSCBAKGQQV-UHFFFAOYSA-N 0 0 206.314 1.419 10 0 BDAERN c1cc(CCNc2ccncn2)ccn1 ZINC000040863193 183338689 /nfs/dbraw/zinc/33/86/89/183338689.db2.gz KPWJPCGDKZQJTP-UHFFFAOYSA-N 0 0 200.245 1.526 10 0 BDAERN CCCNC(=O)COc1cccc2c1NCCC2 ZINC000019965319 169231616 /nfs/dbraw/zinc/23/16/16/169231616.db2.gz MTCIBBRCPANRKX-UHFFFAOYSA-N 0 0 248.326 1.950 10 0 BDAERN CCCNC(=O)CCOc1cccc(N)c1 ZINC000040292086 169217924 /nfs/dbraw/zinc/21/79/24/169217924.db2.gz PXMBVQMKISBSQE-UHFFFAOYSA-N 0 0 222.288 1.564 10 0 BDAERN CCCNC1(C(=O)OC)Cc2ccccc2C1 ZINC000037513315 169254252 /nfs/dbraw/zinc/25/42/52/169254252.db2.gz OHZNBEZGILBUQZ-UHFFFAOYSA-N 0 0 233.311 1.697 10 0 BDAERN c1cc2ncc([C@H]3COCCN3)cc2[nH]1 ZINC000089221602 183377386 /nfs/dbraw/zinc/37/73/86/183377386.db2.gz LRSSKSDGBZXWIP-LLVKDONJSA-N 0 0 203.245 1.224 10 0 BDAERN c1cn(Cc2ccccn2)c([C@@H]2CCOC2)n1 ZINC000067964782 183411781 /nfs/dbraw/zinc/41/17/81/183411781.db2.gz ZCAAJPNXZIINCM-LLVKDONJSA-N 0 0 229.283 1.830 10 0 BDAERN c1ccc(-n2nnc(-c3ccccn3)n2)cc1 ZINC000091302015 183388098 /nfs/dbraw/zinc/38/80/98/183388098.db2.gz GSYKHAUXSQCVMH-UHFFFAOYSA-N 0 0 223.239 1.724 10 0 BDAERN CCC[NH2+][C@H](CCOC[C@H]1CCCO1)C(=O)[O-] ZINC000062543417 169288765 /nfs/dbraw/zinc/28/87/65/169288765.db2.gz ATGRZLMBVTWDQM-GHMZBOCLSA-N 0 0 245.319 1.025 10 0 BDAERN CCCNS(=O)(=O)c1ccc(N)cc1Cl ZINC000019231369 169272529 /nfs/dbraw/zinc/27/25/29/169272529.db2.gz CCIZNKNPHKWOTQ-UHFFFAOYSA-N 0 0 248.735 1.611 10 0 BDAERN CCCOCCCOCCCOCCCO 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KSTHFYLBCSCEJV-UHFFFAOYSA-N 0 0 239.275 1.038 10 0 BDAERN CCCS(=O)(=O)N1CCc2c1cccc2N ZINC000070614456 169331728 /nfs/dbraw/zinc/33/17/28/169331728.db2.gz GSZUAWZWCYHBIF-UHFFFAOYSA-N 0 0 240.328 1.371 10 0 BDAERN CCCS(=O)(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000307734663 169332068 /nfs/dbraw/zinc/33/20/68/169332068.db2.gz PDMYCYNDCRLLQS-IUCAKERBSA-N 0 0 203.307 1.211 10 0 BDAERN CCC[C@@H](C)NC(=O)c1cc(N)cnc1C ZINC000038094936 169368275 /nfs/dbraw/zinc/36/82/75/169368275.db2.gz RVZGUCMLPNJENH-MRVPVSSYSA-N 0 0 221.304 1.891 10 0 BDAERN CCC[C@@H](C)NC(=O)[C@@H](C)NCC(F)(F)F ZINC000034939937 169368348 /nfs/dbraw/zinc/36/83/48/169368348.db2.gz CUXZXEVGSISKJY-HTQZYQBOSA-N 0 0 240.269 1.832 10 0 BDAERN CCc1nnc(CSC[C@H]2CCCO2)n1C ZINC000179810709 134323336 /nfs/dbraw/zinc/32/33/36/134323336.db2.gz MHFRAZNVBSOPPB-SECBINFHSA-N 0 0 241.360 1.790 10 0 BDAERN CCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000026727300 169397776 /nfs/dbraw/zinc/39/77/76/169397776.db2.gz NWHXEYROVVGNKK-CYBMUJFWSA-N 0 0 248.326 1.608 10 0 BDAERN c1nc(-c2noc([C@H]3C[C@]34CCOC4)n2)no1 ZINC000329625570 183527325 /nfs/dbraw/zinc/52/73/25/183527325.db2.gz VGEFSZDGNDBYMQ-LDWIPMOCSA-N 0 0 234.215 1.014 10 0 BDAERN CCC[C@@H]1C[C@@H]1NC(=O)c1ccc(=O)[nH]n1 ZINC000075375649 169432296 /nfs/dbraw/zinc/43/22/96/169432296.db2.gz XWBFWBAIQZYTCB-APPZFPTMSA-N 0 0 221.260 1.101 10 0 BDAERN CCN(CC)C(=O)N[C@@H]1Cc2ccccc2[C@@H]1O ZINC000178717900 535457516 /nfs/dbraw/zinc/45/75/16/535457516.db2.gz DDBOEMOYTRVAHB-OLZOCXBDSA-N 0 0 248.326 1.696 10 0 BDAERN CCc1nnc(CN2CC[C@H](CCO)C2)s1 ZINC000680054479 487528365 /nfs/dbraw/zinc/52/83/65/487528365.db2.gz IPJXFRVZDJDVJD-SECBINFHSA-N 0 0 241.360 1.305 10 0 BDAERN CC1(C)C[C@@H]1C(=O)N1CCC[C@H]1CCCO ZINC000225905370 134359791 /nfs/dbraw/zinc/35/97/91/134359791.db2.gz RVDYJMLMCBCPHF-WDEREUQCSA-N 0 0 225.332 1.796 10 0 BDAERN CCN(C(=O)NCC(F)(F)CO)C(C)C ZINC000184295472 169641575 /nfs/dbraw/zinc/64/15/75/169641575.db2.gz RPPYVQMZNLJFIC-UHFFFAOYSA-N 0 0 224.251 1.054 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)N(C)CC1CC(O)C1 ZINC000226322584 134360514 /nfs/dbraw/zinc/36/05/14/134360514.db2.gz DQSNJPCRJBFIBK-WNYYMSAVSA-N 0 0 225.332 1.652 10 0 BDAERN CCN(C(=O)N[C@@H](C)[C@H]1CCCO1)C1CC1 ZINC000121351531 169644124 /nfs/dbraw/zinc/64/41/24/169644124.db2.gz UGSUJXBJMVPLPX-GXSJLCMTSA-N 0 0 226.320 1.748 10 0 BDAERN CCN(C(=O)N[C@H](C)[C@H](CO)SC)C(C)C ZINC000120732609 169645255 /nfs/dbraw/zinc/64/52/55/169645255.db2.gz ITEGDYJAZGWZJT-ZJUUUORDSA-N 0 0 248.392 1.539 10 0 BDAERN CC(C)C[C@@H](C)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000184528631 134363169 /nfs/dbraw/zinc/36/31/69/134363169.db2.gz CHOQZCXZYMXCCJ-CHWSQXEVSA-N 0 0 238.375 1.975 10 0 BDAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)C1 ZINC000185352333 134376892 /nfs/dbraw/zinc/37/68/92/134376892.db2.gz LKZQCMOFKCMBNQ-NXEZZACHSA-N 0 0 237.299 1.198 10 0 BDAERN Cc1cnn([C@@H]2CCCN(Cc3ncc[nH]3)C2)c1 ZINC000111229537 383841271 /nfs/dbraw/zinc/84/12/71/383841271.db2.gz KRLFJAKUZRKXTK-GFCCVEGCSA-N 0 0 245.330 1.752 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@@H+]1C[C@H](CO)C2(CCCC2)C1 ZINC000409434934 383842852 /nfs/dbraw/zinc/84/28/52/383842852.db2.gz RJIMHKUCPIPWMA-MNOVXSKESA-N 0 0 241.331 1.334 10 0 BDAERN Nc1nc(-c2cc(OCC3CC3)ccn2)ns1 ZINC000067173756 383914469 /nfs/dbraw/zinc/91/44/69/383914469.db2.gz YIEFYBLHNYTLEZ-UHFFFAOYSA-N 0 0 248.311 1.971 10 0 BDAERN Nc1nc(-c2ncc(F)cc2F)ns1 ZINC000067173685 383915140 /nfs/dbraw/zinc/91/51/40/383915140.db2.gz GCOBRJKKELUMBX-UHFFFAOYSA-N 0 0 214.200 1.461 10 0 BDAERN CCOc1cc(OC)cc(C#N)c1[N+](=O)[O-] ZINC000575648870 383929996 /nfs/dbraw/zinc/92/99/96/383929996.db2.gz LUBGDSPKRAXHBR-UHFFFAOYSA-N 0 0 222.200 1.874 10 0 BDAERN CC(C)[C@H](CCO)NC(=O)N1CCSCC1 ZINC000408069212 134385309 /nfs/dbraw/zinc/38/53/09/134385309.db2.gz KIWNFZMWHYDLHB-JTQLQIEISA-N 0 0 246.376 1.152 10 0 BDAERN CSC[C@H](C)[N@@H+]1CCC(=O)C[C@H]1C ZINC000127701699 383887697 /nfs/dbraw/zinc/88/76/97/383887697.db2.gz ZPSQSJZDLOFLEE-BDAKNGLRSA-N 0 0 201.335 1.791 10 0 BDAERN CCS(=O)(=O)N(C)c1ccccc1N ZINC000050014826 383892161 /nfs/dbraw/zinc/89/21/61/383892161.db2.gz NFVXZMSMAVCCFN-UHFFFAOYSA-N 0 0 214.290 1.055 10 0 BDAERN Cc1[nH+]c2cccc(F)c2c(N)c1C(=O)[O-] ZINC000396176794 383899881 /nfs/dbraw/zinc/89/98/81/383899881.db2.gz HEGNBZDESCXSKE-UHFFFAOYSA-N 0 0 220.203 1.793 10 0 BDAERN FC(F)(F)[C@@H]([C@@H]1CCCO1)N1CCOCC1 ZINC000068576028 383998734 /nfs/dbraw/zinc/99/87/34/383998734.db2.gz MXAACSHXINZEIJ-DTWKUNHWSA-N 0 0 239.237 1.429 10 0 BDAERN Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)c(O)c1 ZINC000089151527 383939915 /nfs/dbraw/zinc/93/99/15/383939915.db2.gz FMDLTDNLAWDOHL-JQWIXIFHSA-N 0 0 249.310 1.591 10 0 BDAERN COC(=O)c1cccc2[nH]c(C(=O)N(C)C)nc21 ZINC000089195116 383940439 /nfs/dbraw/zinc/94/04/39/383940439.db2.gz WIOMBNQQYSVUGD-UHFFFAOYSA-N 0 0 247.254 1.051 10 0 BDAERN CC(=O)c1ncn2cc(C)nc(Cl)c12 ZINC000089195505 383941912 /nfs/dbraw/zinc/94/19/12/383941912.db2.gz BJCAUURNSUQNLO-UHFFFAOYSA-N 0 0 209.636 1.894 10 0 BDAERN CN(C)S(=O)(=O)c1cccc2ncsc21 ZINC000089195269 383942486 /nfs/dbraw/zinc/94/24/86/383942486.db2.gz SEUJUVQGSBMXEA-UHFFFAOYSA-N 0 0 242.325 1.547 10 0 BDAERN CC(=O)c1cc(F)c([N+](=O)[O-])cc1C#N ZINC000575649025 383944969 /nfs/dbraw/zinc/94/49/69/383944969.db2.gz RRXJIJIYUPLYQE-UHFFFAOYSA-N 0 0 208.148 1.808 10 0 BDAERN CSc1nc2c[nH]nc2c(SC)n1 ZINC000089211907 383946422 /nfs/dbraw/zinc/94/64/22/383946422.db2.gz XXQXLJKTNOPHBI-UHFFFAOYSA-N 0 0 212.303 1.797 10 0 BDAERN CCCCNc1nc2c[nH]nc2c(C)n1 ZINC000089211902 383946873 /nfs/dbraw/zinc/94/68/73/383946873.db2.gz KTEDBJLGLWHTHK-UHFFFAOYSA-N 0 0 205.265 1.873 10 0 BDAERN N[C@@H](c1nccc2[nH]ccc21)C(F)(F)CO ZINC000089220730 383948551 /nfs/dbraw/zinc/94/85/51/383948551.db2.gz KXGTZYCKRUKICP-VIFPVBQESA-N 0 0 227.214 1.190 10 0 BDAERN COC(=O)c1ccnc2nc(N)sc21 ZINC000089229641 383951898 /nfs/dbraw/zinc/95/18/98/383951898.db2.gz HOHYEYJRUVJOHK-UHFFFAOYSA-N 0 0 209.230 1.060 10 0 BDAERN O=C1CCCN1[C@@H]1N=Nc2ncccc21 ZINC000089224619 383952561 /nfs/dbraw/zinc/95/25/61/383952561.db2.gz YGOWZRCAWHJDIY-JTQLQIEISA-N 0 0 202.217 1.800 10 0 BDAERN CC(C)(C)OC(=O)n1nc(N)c2cccnc21 ZINC000089224485 383952987 /nfs/dbraw/zinc/95/29/87/383952987.db2.gz XOSZMXFEJIVTFI-UHFFFAOYSA-N 0 0 234.259 1.797 10 0 BDAERN CCC(=O)Cn1c2ccccc2oc1=O ZINC000050180723 383958461 /nfs/dbraw/zinc/95/84/61/383958461.db2.gz GDQRLEPVFZPYJD-UHFFFAOYSA-N 0 0 205.213 1.574 10 0 BDAERN CCOc1cc(OC)c(C=O)cc1C#N ZINC000575650341 384036207 /nfs/dbraw/zinc/03/62/07/384036207.db2.gz UEYCIHWMXFPXBG-UHFFFAOYSA-N 0 0 205.213 1.778 10 0 BDAERN C[C@H](O)CCNC(=O)[C@@H]([NH3+])CC1CCCCC1 ZINC000310216373 384089002 /nfs/dbraw/zinc/08/90/02/384089002.db2.gz IVRWDFBKNTUVNL-JQWIXIFHSA-N 0 0 242.363 1.171 10 0 BDAERN O=S(=O)(NC1CC1)c1ccnc(Cl)c1 ZINC000038008357 384054694 /nfs/dbraw/zinc/05/46/94/384054694.db2.gz JDXVTKJKOSAAHF-UHFFFAOYSA-N 0 0 232.692 1.176 10 0 BDAERN COC(=O)c1c(F)cc(F)c(N)c1F ZINC000039086902 384101048 /nfs/dbraw/zinc/10/10/48/384101048.db2.gz NPLVVMLTRUVJGJ-UHFFFAOYSA-N 0 0 205.135 1.473 10 0 BDAERN 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/nfs/dbraw/zinc/13/18/17/384131817.db2.gz QXZWMAIADKSTTR-SNVBAGLBSA-N 0 0 234.324 1.481 10 0 BDAERN O=C(c1ccco1)N1CCn2ccnc2C1 ZINC000074784991 384144504 /nfs/dbraw/zinc/14/45/04/384144504.db2.gz SRYHPVKIERLWSE-UHFFFAOYSA-N 0 0 217.228 1.132 10 0 BDAERN [NH3+]C[C@@H](C[C@H](O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000006093259 384145730 /nfs/dbraw/zinc/14/57/30/384145730.db2.gz TWCFJIPRJZKMBG-SCZZXKLOSA-N 0 0 243.690 1.423 10 0 BDAERN COC(=O)[C@@]1(C)CCCN1C(=O)CC(C)(C)C ZINC000187693912 384163692 /nfs/dbraw/zinc/16/36/92/384163692.db2.gz XNUPHKVFVJCBDX-CYBMUJFWSA-N 0 0 241.331 1.977 10 0 BDAERN NS(=O)(=O)c1cc(Br)cs1 ZINC000071551224 384171569 /nfs/dbraw/zinc/17/15/69/384171569.db2.gz MZQCSQKZJCIDSA-UHFFFAOYSA-N 0 0 242.119 1.158 10 0 BDAERN Cc1cnn(CCNC(=O)c2cccnc2)c1 ZINC000117816954 384181872 /nfs/dbraw/zinc/18/18/72/384181872.db2.gz GOXPWLOZJNLZJC-UHFFFAOYSA-N 0 0 230.271 1.017 10 0 BDAERN CC(C)NC(=O)N[C@H]1CCCC[C@H]1CO ZINC000081468389 384183432 /nfs/dbraw/zinc/18/34/32/384183432.db2.gz 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BDAERN CC(C)(C)NC(=O)NC[C@H](O)C(C)(C)C ZINC000157278809 384552194 /nfs/dbraw/zinc/55/21/94/384552194.db2.gz OUHXAYNLOBKGNJ-QMMMGPOBSA-N 0 0 216.325 1.491 10 0 BDAERN C[C@@H]1Cc2ccccc2N1c1nc(N)cc(=O)[nH]1 ZINC000049474011 384537701 /nfs/dbraw/zinc/53/77/01/384537701.db2.gz LHVIJYXHIRKVOX-MRVPVSSYSA-N 0 0 242.282 1.435 10 0 BDAERN [NH3+][C@H](CCc1cccc(Cl)c1)C(=O)[O-] ZINC000057939251 384582662 /nfs/dbraw/zinc/58/26/62/384582662.db2.gz XHVNXVGEFJHTMY-SECBINFHSA-N 0 0 213.664 1.685 10 0 BDAERN COC[C@H](C)C(=O)N[C@H]1CCC[C@@H](C)C1 ZINC000103372984 384612642 /nfs/dbraw/zinc/61/26/42/384612642.db2.gz SRORHRFSYZRGQI-VWYCJHECSA-N 0 0 213.321 1.964 10 0 BDAERN C[C@H](O)C[C@H]1CCCN1C(=O)C1CC(C)C1 ZINC000533570408 384617318 /nfs/dbraw/zinc/61/73/18/384617318.db2.gz OUNMQBHJUKDDSE-POSLAHMBSA-N 0 0 225.332 1.794 10 0 BDAERN Cc1occc1C(=O)NCC1CC(O)C1 ZINC000084447548 384622886 /nfs/dbraw/zinc/62/28/86/384622886.db2.gz CTOAZDGZQGFPPY-UHFFFAOYSA-N 0 0 209.245 1.089 10 0 BDAERN C[C@@H]1C[C@@H](O)CN(C(=O)C2CCCCC2)C1 ZINC000335082917 384622964 /nfs/dbraw/zinc/62/29/64/384622964.db2.gz JIZIQACJZGLRLK-ZYHUDNBSSA-N 0 0 225.332 1.796 10 0 BDAERN [NH3+]C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000020579569 384624663 /nfs/dbraw/zinc/62/46/63/384624663.db2.gz KBLVKDPSCFLUFK-MRVPVSSYSA-N 0 0 247.216 1.907 10 0 BDAERN C[C@H](NC(=O)N(C)CC(F)F)[C@H]1CCCO1 ZINC000103508989 384626551 /nfs/dbraw/zinc/62/65/51/384626551.db2.gz PZVUJORGXSBHMW-JGVFFNPUSA-N 0 0 236.262 1.460 10 0 BDAERN Cc1nc(C)c(F)c(NC[C@@H]2CCCO2)n1 ZINC000309848864 384667155 /nfs/dbraw/zinc/66/71/55/384667155.db2.gz HZQOCAYIXZBFJT-VIFPVBQESA-N 0 0 225.267 1.823 10 0 BDAERN CC1CC(C(=O)NC[C@]2(O)CCSC2)C1 ZINC000531009582 384634529 /nfs/dbraw/zinc/63/45/29/384634529.db2.gz QJKDQRBKVOMUTN-NWGYLPEXSA-N 0 0 229.345 1.017 10 0 BDAERN CCOC(=O)CC=C(C)C(=O)C(=O)OCC ZINC000100412291 384640230 /nfs/dbraw/zinc/64/02/30/384640230.db2.gz ROBRMDMDSQRFIK-LQPGMRSMSA-N 0 0 228.244 1.501 10 0 BDAERN COc1cc(O)c(C(N)=O)c(Br)c1 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CC[C@H]1C[C@H]1Nc1nccnc1N(C)C ZINC000302182416 384978725 /nfs/dbraw/zinc/97/87/25/384978725.db2.gz FPGLONZBEFGUKM-DTWKUNHWSA-N 0 0 206.293 1.753 10 0 BDAERN O=C1CCN(Cc2ccsc2)C(=O)C1 ZINC000086476194 385019223 /nfs/dbraw/zinc/01/92/23/385019223.db2.gz KNVBNDYTNHYXIA-UHFFFAOYSA-N 0 0 209.270 1.440 10 0 BDAERN CC[C@@H](C)[C@H](O)CNc1cc(C)c(C)nn1 ZINC000302789673 385020658 /nfs/dbraw/zinc/02/06/58/385020658.db2.gz FMXFLIAODDFOOT-LDYMZIIASA-N 0 0 223.320 1.912 10 0 BDAERN CC(C)c1nnc(NCCn2ccnn2)s1 ZINC000302132045 384961916 /nfs/dbraw/zinc/96/19/16/384961916.db2.gz CFAKGMCWLSGTRT-UHFFFAOYSA-N 0 0 238.320 1.365 10 0 BDAERN CC1(C)[C@H](NC(=O)c2cc[nH]c2)[C@@H]2CCO[C@H]21 ZINC000247314872 385052232 /nfs/dbraw/zinc/05/22/32/385052232.db2.gz WIMVUVDEHKQIPR-HBNTYKKESA-N 0 0 234.299 1.558 10 0 BDAERN CCO[C@]1(C(=O)N[C@@H]2CC[C@H]2C)CCOC1 ZINC000401627541 385055945 /nfs/dbraw/zinc/05/59/45/385055945.db2.gz BEIUAIIKUMZHTM-CKYFFXLPSA-N 0 0 227.304 1.097 10 0 BDAERN CNc1nc(-c2ccc(OC)cc2)cc(=O)[nH]1 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/nfs/dbraw/zinc/07/18/08/491071808.db2.gz FEGMSGPSZFVPEM-AAEUAGOBSA-N 0 0 249.310 1.607 10 0 BDAERN Cc1cc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)on1 ZINC000250956849 491078045 /nfs/dbraw/zinc/07/80/45/491078045.db2.gz CRSVRHHYXVPDJT-ILWJIGKKSA-N 0 0 220.272 1.645 10 0 BDAERN C[C@@H](NC(=O)NCCCF)[C@@H]1CCCO1 ZINC000137059990 491089657 /nfs/dbraw/zinc/08/96/57/491089657.db2.gz FYDWRJWOYHVKNW-BDAKNGLRSA-N 0 0 218.272 1.213 10 0 BDAERN Cn1ncnc1CN[C@H]1CCOc2ccccc21 ZINC000088572185 491106004 /nfs/dbraw/zinc/10/60/04/491106004.db2.gz OEMDKYJBFWSQMH-NSHDSACASA-N 0 0 244.298 1.429 10 0 BDAERN CCOC(OCC)C(=O)C=C(O)C1CC1 ZINC000101589423 582458150 /nfs/dbraw/zinc/45/81/50/582458150.db2.gz JMJFYWAXQZTZGK-UHFFFAOYSA-N 0 0 214.261 1.324 10 0 BDAERN Clc1ncsc1[C@@H]1NCCc2nc[nH]c21 ZINC000713481506 582478752 /nfs/dbraw/zinc/47/87/52/582478752.db2.gz AVIFAXYYRRVNPE-SSDOTTSWSA-N 0 0 240.719 1.755 10 0 BDAERN CC(=O)c1csc([C@H](O)C(F)(F)F)n1 ZINC000757124005 582499117 /nfs/dbraw/zinc/49/91/17/582499117.db2.gz BQFHPKHUOTYTBV-YFKPBYRVSA-N 0 0 225.191 1.941 10 0 BDAERN COC(=O)c1cnc([C@H](O)C(C)(C)F)s1 ZINC000757131707 582506500 /nfs/dbraw/zinc/50/65/00/582506500.db2.gz SKURLXKEJHCJCW-LURJTMIESA-N 0 0 233.264 1.711 10 0 BDAERN COC1CC(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000300617735 582532012 /nfs/dbraw/zinc/53/20/12/582532012.db2.gz BFZMBXTUWOPIGZ-SALVPMTQSA-N 0 0 209.289 1.326 10 0 BDAERN CC(C)[C@H]([NH3+])CS(=O)(=O)N1CCCCCC1 ZINC000757153730 582538120 /nfs/dbraw/zinc/53/81/20/582538120.db2.gz QXLBIMDWJWMNFU-LLVKDONJSA-N 0 0 248.392 1.176 10 0 BDAERN CC(C)(C)SC[C@](C)([NH3+])CC(=O)[O-] ZINC000757159882 582541358 /nfs/dbraw/zinc/54/13/58/582541358.db2.gz YYFCQYDZXNHRAM-SECBINFHSA-N 0 0 205.323 1.710 10 0 BDAERN Cc1ccoc1CSCC[C@H](O)CO ZINC000757165753 582546626 /nfs/dbraw/zinc/54/66/26/582546626.db2.gz LPINEVBSHGGTIP-VIFPVBQESA-N 0 0 216.302 1.565 10 0 BDAERN Cc1ccoc1CS[C@@H]1COC[C@H]1O ZINC000757164910 582546764 /nfs/dbraw/zinc/54/67/64/582546764.db2.gz BRUQHPLIHZZXOY-PSASIEDQSA-N 0 0 214.286 1.581 10 0 BDAERN Cc1ccoc1CSCC1(CO)COC1 ZINC000757165776 582548328 /nfs/dbraw/zinc/54/83/28/582548328.db2.gz MJOWYMVENIZMSR-UHFFFAOYSA-N 0 0 228.313 1.830 10 0 BDAERN Cc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])sc1C ZINC000757193492 582557438 /nfs/dbraw/zinc/55/74/38/582557438.db2.gz RDWRPRVWANHVFC-IUCAKERBSA-N 0 0 225.313 1.753 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1Cc1ccsc1 ZINC000757193859 582557505 /nfs/dbraw/zinc/55/75/05/582557505.db2.gz SVRSWRXFWDMXBW-RKDXNWHRSA-N 0 0 211.286 1.211 10 0 BDAERN Cc1nc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2 ZINC000235395949 582577057 /nfs/dbraw/zinc/57/70/57/582577057.db2.gz YQQSTUQKNMPFIS-INEUFUBQSA-N 0 0 220.198 1.894 10 0 BDAERN CN[C@@](C)(C(=O)OC)c1ccc(OC)cc1 ZINC000037447858 522405106 /nfs/dbraw/zinc/40/51/06/522405106.db2.gz WDLCPLCETXEEKP-GFCCVEGCSA-N 0 0 223.272 1.303 10 0 BDAERN Nc1cnn2c1NCC[C@@H]2c1cccs1 ZINC000236376505 582654121 /nfs/dbraw/zinc/65/41/21/582654121.db2.gz YMLNWESPXMIKJQ-MRVPVSSYSA-N 0 0 220.301 1.932 10 0 BDAERN CCN(C)C(=O)N1CC[C@H](C(C)(C)C)[C@H](O)C1 ZINC000334480573 535729027 /nfs/dbraw/zinc/72/90/27/535729027.db2.gz VEYPDGORAJOXBV-WDEREUQCSA-N 0 0 242.363 1.787 10 0 BDAERN CC(=O)c1sc(-c2c[nH]nc2N)nc1C ZINC000082363455 517369451 /nfs/dbraw/zinc/36/94/51/517369451.db2.gz SHQJHEDMASFUMK-UHFFFAOYSA-N 0 0 222.273 1.626 10 0 BDAERN CCc1nc(C)cc(N2C[C@@H](F)C[C@H]2CO)n1 ZINC000344151704 536126758 /nfs/dbraw/zinc/12/67/58/536126758.db2.gz VORPNOPJGKWYAX-UWVGGRQHSA-N 0 0 239.294 1.257 10 0 BDAERN CCO[C@@H]1C[C@H]1C(=O)Nc1ccc(=O)[nH]c1 ZINC000359614944 517716841 /nfs/dbraw/zinc/71/68/41/517716841.db2.gz AMRCHFFEEYUIIT-RKDXNWHRSA-N 0 0 222.244 1.151 10 0 BDAERN CC(C)(C)OC(=O)[C@@H](N)Cc1ccncc1 ZINC000136854330 518844082 /nfs/dbraw/zinc/84/40/82/518844082.db2.gz NJVCJKBLTKHDAF-JTQLQIEISA-N 0 0 222.288 1.293 10 0 BDAERN CC(C)Cn1c(=O)cc(O)[nH]c1=S ZINC000095096534 519483757 /nfs/dbraw/zinc/48/37/57/519483757.db2.gz JMXQMZTUTFGTQM-UHFFFAOYSA-N 0 0 200.263 1.267 10 0 BDAERN CCN(C(F)F)S(=O)(=O)c1ccccc1 ZINC000057354408 520138029 /nfs/dbraw/zinc/13/80/29/520138029.db2.gz UDRCSSANDIMHOF-UHFFFAOYSA-N 0 0 235.255 1.920 10 0 BDAERN CCN[C@](C)(C(=O)OC)c1c(F)cccc1F ZINC000037446731 520228163 /nfs/dbraw/zinc/22/81/63/520228163.db2.gz ZQPVLDKBBPAWQX-LBPRGKRZSA-N 0 0 243.253 1.963 10 0 BDAERN CCCS(=O)(=O)Oc1ccccc1N ZINC000011737119 520544093 /nfs/dbraw/zinc/54/40/93/520544093.db2.gz QEPUGXUNMYPZOT-UHFFFAOYSA-N 0 0 215.274 1.387 10 0 BDAERN CN(C)[C@H](C(N)=O)c1cccc(C(F)(F)F)c1 ZINC000095532691 522070286 /nfs/dbraw/zinc/07/02/86/522070286.db2.gz APLZXOXAWMVYJD-VIFPVBQESA-N 0 0 246.232 1.793 10 0 BDAERN COC(=N)Cc1ccc(C(=O)OC)cc1 ZINC000095757677 522737003 /nfs/dbraw/zinc/73/70/03/522737003.db2.gz MTDQDWQMOPSLRM-UHFFFAOYSA-N 0 0 207.229 1.639 10 0 BDAERN CCc1noc(-c2n[nH]c3c2CCCC3)n1 ZINC000229003714 522825268 /nfs/dbraw/zinc/82/52/68/522825268.db2.gz NTPFXLNXJKBVQR-UHFFFAOYSA-N 0 0 218.260 1.901 10 0 BDAERN CC(C)(C)NC(=O)N1CC[C@@H](CCO)C1 ZINC000162199511 534705601 /nfs/dbraw/zinc/70/56/01/534705601.db2.gz ILBBUCALDHDMRW-VIFPVBQESA-N 0 0 214.309 1.199 10 0 BDAERN CC(=O)C[C@H](C)NC(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000408077779 534736047 /nfs/dbraw/zinc/73/60/47/534736047.db2.gz CECKYIBUVGOGAT-JMJZKYOTSA-N 0 0 241.331 1.674 10 0 BDAERN CO[C@H](C)Cn1cc(Br)c(C)n1 ZINC000072219941 523889051 /nfs/dbraw/zinc/88/90/51/523889051.db2.gz FGLLCYPDOMDSCN-ZCFIWIBFSA-N 0 0 233.109 1.989 10 0 BDAERN COc1ccc(OC)c(CNC(N)=S)c1 ZINC000229007509 524836082 /nfs/dbraw/zinc/83/60/82/524836082.db2.gz BZSBYOQDTQZWCZ-UHFFFAOYSA-N 0 0 226.301 1.037 10 0 BDAERN CC(=O)c1ccc2c(c1)OCC(=O)N2C ZINC000095842057 534883584 /nfs/dbraw/zinc/88/35/84/534883584.db2.gz XTLDCEGIZIGZTI-UHFFFAOYSA-N 0 0 205.213 1.244 10 0 BDAERN CC(=O)c1ccccc1N1CCN(C(C)=O)CC1 ZINC000019871095 534916416 /nfs/dbraw/zinc/91/64/16/534916416.db2.gz UMEYFWZDCICXRW-UHFFFAOYSA-N 0 0 246.310 1.558 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@H]2C=C(N)C[C@H]2C1 ZINC000306265870 526427813 /nfs/dbraw/zinc/42/78/13/526427813.db2.gz FQNLIKBCVNXITL-BDAKNGLRSA-N 0 0 224.304 1.716 10 0 BDAERN C[NH2+]C[C@H]1CCCN(c2ccccc2C(=O)[O-])C1 ZINC000050913226 536465783 /nfs/dbraw/zinc/46/57/83/536465783.db2.gz TVRUGGQJZIDHEX-LLVKDONJSA-N 0 0 248.326 1.821 10 0 BDAERN Cc1nc([C@H](N)c2cc(F)c(F)c(F)c2)no1 ZINC000062719993 527069014 /nfs/dbraw/zinc/06/90/14/527069014.db2.gz BJUXGFSKQXMZTB-SECBINFHSA-N 0 0 243.188 1.843 10 0 BDAERN NC(=S)NCc1ccc(F)cc1Cl ZINC000229007773 527110179 /nfs/dbraw/zinc/11/01/79/527110179.db2.gz VALNUCWQBGFYGN-UHFFFAOYSA-N 0 0 218.684 1.812 10 0 BDAERN CC(C)OC(=O)NC[C@H]1CCCCS1(=O)=O ZINC000495968008 527823452 /nfs/dbraw/zinc/82/34/52/527823452.db2.gz IQGXLNWGEWCKOU-SECBINFHSA-N 0 0 249.332 1.088 10 0 BDAERN CC(C)c1nccnc1NCCn1cccn1 ZINC000472349000 528361025 /nfs/dbraw/zinc/36/10/25/528361025.db2.gz QUJXQDAVCMCPQZ-UHFFFAOYSA-N 0 0 231.303 1.331 10 0 BDAERN C[C@]1(C[C@H](O)c2cn[nH]c2)CC1(F)F ZINC000701605335 582920833 /nfs/dbraw/zinc/92/08/33/582920833.db2.gz LQOYKPJRFVQOQY-YUMQZZPRSA-N 0 0 202.204 1.879 10 0 BDAERN O=C1NCCC[C@@H]1CC1CCC(O)CC1 ZINC000393730404 582921223 /nfs/dbraw/zinc/92/12/23/582921223.db2.gz FNIIPUNHZLLJOV-HSOILSAZSA-N 0 0 211.305 1.454 10 0 BDAERN CC(C)[C@@H](C)N(C)S(=O)(=O)[C@@H]1CCCOC1 ZINC000336009014 535161158 /nfs/dbraw/zinc/16/11/58/535161158.db2.gz PBFWLXZFRMRTDS-GHMZBOCLSA-N 0 0 249.376 1.472 10 0 BDAERN CCOC(=O)C1CCN(c2ccc(N)cn2)CC1 ZINC000011757348 535602952 /nfs/dbraw/zinc/60/29/52/535602952.db2.gz XRMXFGXBZLNOAX-UHFFFAOYSA-N 0 0 249.314 1.443 10 0 BDAERN CCOc1ccc(N2CCNCC2=O)cc1 ZINC000016944315 535734725 /nfs/dbraw/zinc/73/47/25/535734725.db2.gz LKGLSUXRLZTLNK-UHFFFAOYSA-N 0 0 220.272 1.022 10 0 BDAERN CCNC(=O)N1CCN(c2cccc(N)c2)CC1 ZINC000035081310 535791313 /nfs/dbraw/zinc/79/13/13/535791313.db2.gz ZPNPPOILFBLNPK-UHFFFAOYSA-N 0 0 248.330 1.120 10 0 BDAERN CC[C@@H]1CCCN1S(=O)(=O)[C@H]1CCCOC1 ZINC000335166734 535820685 /nfs/dbraw/zinc/82/06/85/535820685.db2.gz FTBHDXBDRUUZQI-MNOVXSKESA-N 0 0 247.360 1.370 10 0 BDAERN CCc1nnc([C@@H](C)N2CCOC[C@H](C)C2)o1 ZINC000407982160 535857207 /nfs/dbraw/zinc/85/72/07/535857207.db2.gz XVMJNMQFAADLRJ-NXEZZACHSA-N 0 0 239.319 1.661 10 0 BDAERN CCc1c(C)nc(N2CCSCC2)[nH]c1=O ZINC000057330883 536070201 /nfs/dbraw/zinc/07/02/01/536070201.db2.gz NOFWTOQZQPSFLQ-UHFFFAOYSA-N 0 0 239.344 1.194 10 0 BDAERN CC[C@H]1CCCN1S(=O)(=O)CC1(C)COC1 ZINC000335857912 536072741 /nfs/dbraw/zinc/07/27/41/536072741.db2.gz SMRNNZYXYFLRBZ-JTQLQIEISA-N 0 0 247.360 1.227 10 0 BDAERN CC[C@H]1CN(C(=O)N(C)C2CCCC2)C[C@@H]1O ZINC000335922447 536115687 /nfs/dbraw/zinc/11/56/87/536115687.db2.gz LTOHRSWFAOJZSQ-JQWIXIFHSA-N 0 0 240.347 1.684 10 0 BDAERN CN1CCN(c2c(N)ccc(F)c2F)CC1 ZINC000053162820 536417377 /nfs/dbraw/zinc/41/73/77/536417377.db2.gz GDHJBTSTYRTHJN-UHFFFAOYSA-N 0 0 227.258 1.299 10 0 BDAERN COCCCN1c2ccc(N)cc2CCC1=O ZINC000037753811 536548704 /nfs/dbraw/zinc/54/87/04/536548704.db2.gz PJKQULSGPYRURR-UHFFFAOYSA-N 0 0 234.299 1.585 10 0 BDAERN COC[C@H]1CN(C(=O)N[C@@H](C)C(C)C)CCO1 ZINC000174744245 536574223 /nfs/dbraw/zinc/57/42/23/536574223.db2.gz RTEKALGZPYDVDY-WDEREUQCSA-N 0 0 244.335 1.088 10 0 BDAERN COC1(CNC(=O)[C@@H]2CCCO[C@H]2C)CCC1 ZINC000190087967 536670311 /nfs/dbraw/zinc/67/03/11/536670311.db2.gz TWXPPCZQBOATQR-WDEREUQCSA-N 0 0 241.331 1.487 10 0 BDAERN COc1ccc(N2CCCOC2=O)cc1N ZINC000041054604 536672698 /nfs/dbraw/zinc/67/26/98/536672698.db2.gz GXPRBQMTEINICG-UHFFFAOYSA-N 0 0 222.244 1.624 10 0 BDAERN COC[C@H](C)C(=O)NC[C@H](OC)C(C)(C)C ZINC000174777310 536827481 /nfs/dbraw/zinc/82/74/81/536827481.db2.gz FPJXHLGAKYZLEQ-UWVGGRQHSA-N 0 0 231.336 1.446 10 0 BDAERN CC(=O)[C@@H](C)C(=O)OCc1ccccc1 ZINC000000901896 560179832 /nfs/dbraw/zinc/17/98/32/560179832.db2.gz OKNHVWOSKITDKX-SECBINFHSA-N 0 0 206.241 1.955 10 0 in-vitro BDAERN Cc1cccnc1CCn1cc(N)cn1 ZINC000404881536 537904965 /nfs/dbraw/zinc/90/49/65/537904965.db2.gz AKJAZUBFHPEWER-UHFFFAOYSA-N 0 0 202.261 1.411 10 0 BDAERN CC[C@@H](NCc1nc(C)c(C)s1)C(=O)OC ZINC000304541021 537904992 /nfs/dbraw/zinc/90/49/92/537904992.db2.gz 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215.293 1.087 10 0 BDAERN C[C@H](C[NH2+][C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)C(=O)[O-] ZINC000712890034 969064478 /nfs/dbraw/zinc/06/44/78/969064478.db2.gz GTNVENQTTDEVDI-YTWAJWBKSA-N 0 0 239.315 1.254 10 0 BDAERN C[C@H]1[C@H](Nc2cc(C(=O)[O-])ccn2)CC[N@@H+]1C ZINC000719473740 969104490 /nfs/dbraw/zinc/10/44/90/969104490.db2.gz MHNKFPOKBQNXOZ-WCBMZHEXSA-N 0 0 235.287 1.284 10 0 BDAERN Cc1cc(C[N@@H+]([C@@H](C)C(=O)[O-])C2CC2)c(C)nn1 ZINC000720569121 969110434 /nfs/dbraw/zinc/11/04/34/969110434.db2.gz XHMHPLDBIRFMSQ-JTQLQIEISA-N 0 0 249.314 1.531 10 0 BDAERN O=C([O-])CCC[NH2+][C@@H]1CC[C@H]2COCC[C@@H]2C1 ZINC000723624625 969123637 /nfs/dbraw/zinc/12/36/37/969123637.db2.gz ZQOVPCHJDIPETR-GRYCIOLGSA-N 0 0 241.331 1.646 10 0 BDAERN CC1(C(=O)[O-])CC[NH+](Cc2cnc[nH]2)CC1 ZINC000724776756 969126174 /nfs/dbraw/zinc/12/61/74/969126174.db2.gz NJWFSLUGSHBODV-UHFFFAOYSA-N 0 0 223.276 1.096 10 0 BDAERN CO[C@](C)(C[NH2+][C@@H](C(=O)[O-])C1CC1)C1CC1 ZINC000393739175 972633810 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972723360 /nfs/dbraw/zinc/72/33/60/972723360.db2.gz RDAOLSULOLFQIX-MRVPVSSYSA-N 0 0 245.710 1.416 10 0 BDAERN CC(C)(CC[NH2+][C@@H]1CCCOCC1)C(=O)[O-] ZINC000395623488 972814736 /nfs/dbraw/zinc/81/47/36/972814736.db2.gz YOYQSPYNTPSKCB-SNVBAGLBSA-N 0 0 229.320 1.646 10 0 BDAERN CC[C@H](C[NH2+][C@H](C(=O)[O-])C(C)(C)C)OC ZINC000395629791 972815615 /nfs/dbraw/zinc/81/56/15/972815615.db2.gz LNITYCOQGDLTGB-RKDXNWHRSA-N 0 0 217.309 1.500 10 0 BDAERN CO[C@H](C)C[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395628340 972815866 /nfs/dbraw/zinc/81/58/66/972815866.db2.gz DPEUIOOTNDNZMT-HTQZYQBOSA-N 0 0 203.282 1.110 10 0 BDAERN CC[C@@H](C[NH2+][C@H](C(=O)[O-])C(C)(C)C)OC ZINC000395629789 972816187 /nfs/dbraw/zinc/81/61/87/972816187.db2.gz LNITYCOQGDLTGB-DTWKUNHWSA-N 0 0 217.309 1.500 10 0 BDAERN CC(C)(CC[NH2+][C@@H]1CCCC[C@@H]1O)C(=O)[O-] ZINC000395670759 972820854 /nfs/dbraw/zinc/82/08/54/972820854.db2.gz JXJKQGMYQUBJDD-ZJUUUORDSA-N 0 0 229.320 1.380 10 0 BDAERN CC(C)(CC[NH2+][C@H]1CCCC[C@@H]1O)C(=O)[O-] ZINC000395670755 972821093 /nfs/dbraw/zinc/82/10/93/972821093.db2.gz JXJKQGMYQUBJDD-UWVGGRQHSA-N 0 0 229.320 1.380 10 0 BDAERN C[C@@H]([NH2+]Cc1ccc(C(=O)[O-])s1)[C@H](C)O ZINC000395700269 972822799 /nfs/dbraw/zinc/82/27/99/972822799.db2.gz AHULDYIDMOLWQE-RQJHMYQMSA-N 0 0 229.301 1.305 10 0 BDAERN CC[C@](C)(CCO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000396003206 972846155 /nfs/dbraw/zinc/84/61/55/972846155.db2.gz AXFDIMCQZHJQCB-GFCCVEGCSA-N 0 0 231.336 1.628 10 0 BDAERN CC[C@@]1([NH2+]CCC(C)(C)C(=O)[O-])CCOC1 ZINC000396018933 972847217 /nfs/dbraw/zinc/84/72/17/972847217.db2.gz IGPQPWFKPIHANV-GFCCVEGCSA-N 0 0 229.320 1.646 10 0 BDAERN CS[C@@H]1CC[N@H+](CCC(C)(C)C(=O)[O-])C1 ZINC000396041487 972848798 /nfs/dbraw/zinc/84/87/98/972848798.db2.gz RXGNFONTCJQIKW-SECBINFHSA-N 0 0 231.361 1.925 10 0 BDAERN COC[C@H]1CCCC[N@@H+]1CC1(CC(=O)[O-])CC1 ZINC000396130594 972853823 /nfs/dbraw/zinc/85/38/23/972853823.db2.gz ZZOGISDPESHNIJ-LLVKDONJSA-N 0 0 241.331 1.742 10 0 BDAERN CCCC[C@@H]([NH2+][C@@H](COC)C1CC1)C(=O)[O-] ZINC000397395347 972997773 /nfs/dbraw/zinc/99/77/73/972997773.db2.gz PBISFAMTHZAVMK-MNOVXSKESA-N 0 0 229.320 1.644 10 0 BDAERN CC[C@@H]([NH2+]CCSC(C)(C)C)C(=O)[O-] ZINC000397457502 973002376 /nfs/dbraw/zinc/00/23/76/973002376.db2.gz OXTKCVIBSRTXBM-MRVPVSSYSA-N 0 0 219.350 1.971 10 0 BDAERN C[C@@H]1C[C@@H]([NH2+]Cc2cc(C(=O)[O-])no2)CS1 ZINC000397931459 973038797 /nfs/dbraw/zinc/03/87/97/973038797.db2.gz MIBJDKBUAPLMSQ-RNFRBKRXSA-N 0 0 242.300 1.356 10 0 BDAERN O=C([O-])c1ccc(C[NH2+]CCCOC(F)F)o1 ZINC000398126547 973072527 /nfs/dbraw/zinc/07/25/27/973072527.db2.gz HKKIIFOGCUTAHN-UHFFFAOYSA-N 0 0 249.213 1.697 10 0 BDAERN CC(C)[C@@](C)(CO)[NH2+]CCCCC(=O)[O-] ZINC000398594597 973157061 /nfs/dbraw/zinc/15/70/61/973157061.db2.gz WPUDMAGEYNQAGV-LLVKDONJSA-N 0 0 217.309 1.238 10 0 BDAERN CC[C@H](O)CCCNc1cc(C(=O)[O-])cc[nH+]1 ZINC000398591919 973157410 /nfs/dbraw/zinc/15/74/10/973157410.db2.gz XBKOGYCEZJPCNS-JTQLQIEISA-N 0 0 238.287 1.165 10 0 BDAERN C[C@H]1COCCC[N@@H+]1Cc1ccccc1C(=O)[O-] ZINC000399493215 973222444 /nfs/dbraw/zinc/22/24/44/973222444.db2.gz FFGSEYHVIVVSCI-NSHDSACASA-N 0 0 249.310 1.996 10 0 BDAERN CC(C)(CC[N@@H+]1CC[C@]2(CCOC2)C1)C(=O)[O-] ZINC000687920266 976157781 /nfs/dbraw/zinc/15/77/81/976157781.db2.gz DCCKWCLJBHOZHS-ZDUSSCGKSA-N 0 0 241.331 1.600 10 0 BDAERN O=C([O-])c1cc(C[NH2+][C@H]2CCOC2)cs1 ZINC000689188280 976241195 /nfs/dbraw/zinc/24/11/95/976241195.db2.gz PGSFQNRQFUVARK-QMMMGPOBSA-N 0 0 227.285 1.325 10 0 BDAERN CC[C@@H]([NH2+]C[C@]1(C)CC1(F)F)C(=O)[O-] ZINC000689345476 976251433 /nfs/dbraw/zinc/25/14/33/976251433.db2.gz KFISAVYXRZAHAD-SVRRBLITSA-N 0 0 207.220 1.485 10 0 BDAERN C[C@]1(C[NH2+][C@H](C(=O)[O-])C2CC2)CC1(F)F ZINC000689678388 976260142 /nfs/dbraw/zinc/26/01/42/976260142.db2.gz UJILFLXFNZDISC-IONNQARKSA-N 0 0 219.231 1.485 10 0 BDAERN CC(C)(C)N1CC[C@H]1C[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000689982942 976271935 /nfs/dbraw/zinc/27/19/35/976271935.db2.gz ULTVDMWHUAPXSX-WDEREUQCSA-N 0 0 240.347 1.312 10 0 BDAERN CC[C@@](C)([NH2+]CCOCC1CCC1)C(=O)[O-] ZINC000690490844 976308047 /nfs/dbraw/zinc/30/80/47/976308047.db2.gz SHWPCIPJZAQMAS-GFCCVEGCSA-N 0 0 229.320 1.646 10 0 BDAERN CC[N@H+](CCOCC1CCC1)C(C)(C)C(=O)[O-] ZINC000690492197 976308373 /nfs/dbraw/zinc/30/83/73/976308373.db2.gz YRBJSDGGJBJICR-UHFFFAOYSA-N 0 0 243.347 1.988 10 0 BDAERN COCCCC[N@H+](C)CC1(C(=O)[O-])CC1 ZINC000691546744 976365866 /nfs/dbraw/zinc/36/58/66/976365866.db2.gz ZCDWDALTZGWZDQ-UHFFFAOYSA-N 0 0 215.293 1.210 10 0 BDAERN C[N@H+](C[C@H]1CCCOC1)CC1(C(=O)[O-])CC1 ZINC000691565386 976367466 /nfs/dbraw/zinc/36/74/66/976367466.db2.gz BENYNHXOGFHKFR-SNVBAGLBSA-N 0 0 227.304 1.210 10 0 BDAERN COC[C@]1(C)CC[N@H+](CC2(C(=O)[O-])CC2)C1 ZINC000691634797 976379252 /nfs/dbraw/zinc/37/92/52/976379252.db2.gz PGHNGEGPPPADTJ-LLVKDONJSA-N 0 0 227.304 1.210 10 0 BDAERN CC[C@@H]([NH2+]C)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000691966303 976392544 /nfs/dbraw/zinc/39/25/44/976392544.db2.gz CEMIMLZNCDVCHE-SNVBAGLBSA-N 0 0 236.271 1.321 10 0 BDAERN Cc1cnc(C[N@H+]2CC[C@H](C(=O)[O-])[C@@H]2C)nc1 ZINC000692510904 976517951 /nfs/dbraw/zinc/51/79/51/976517951.db2.gz DOHQTPIEJOJQNB-UWVGGRQHSA-N 0 0 235.287 1.080 10 0 BDAERN C[C@H](C[NH2+][C@@H](C(=O)[O-])C1CC1)c1ccccn1 ZINC000692877474 976551656 /nfs/dbraw/zinc/55/16/56/976551656.db2.gz ZVZSSYXESQISBJ-BXKDBHETSA-N 0 0 234.299 1.638 10 0 BDAERN C[N@H+](C[C@H]1CCCC[C@H]1O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693038164 976575698 /nfs/dbraw/zinc/57/56/98/976575698.db2.gz YWGTVNGEIZZRBM-WISYIIOYSA-N 0 0 241.331 1.333 10 0 BDAERN CCC[N@H+](CC(=O)[O-])Cc1cccc2c1OCC2 ZINC000693072764 976588275 /nfs/dbraw/zinc/58/82/75/976588275.db2.gz AOFRFOZAVJHUJU-UHFFFAOYSA-N 0 0 249.310 1.918 10 0 BDAERN Cc1cnccc1C[NH2+]C(C)(C)CC(=O)[O-] ZINC000694046423 976663704 /nfs/dbraw/zinc/66/37/04/976663704.db2.gz AQEXXRCJXWMDGK-UHFFFAOYSA-N 0 0 222.288 1.733 10 0 BDAERN CO[C@H](C[NH2+]C(C)(C)CC(=O)[O-])C1CC1 ZINC000694067470 976664827 /nfs/dbraw/zinc/66/48/27/976664827.db2.gz UIVZNGPQNNTIOE-SECBINFHSA-N 0 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/nfs/dbraw/zinc/03/22/70/977032270.db2.gz FOVGEFRSMCXVQG-GULOHRGCSA-N 0 0 241.331 1.500 10 0 BDAERN O=C([O-])c1coc(C[NH2+]CCOCCF)c1 ZINC000702625070 977097548 /nfs/dbraw/zinc/09/75/48/977097548.db2.gz NEBNAFSGSYOAIZ-UHFFFAOYSA-N 0 0 231.223 1.054 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@H+](C)CC1(C)COC1 ZINC000702991631 977141863 /nfs/dbraw/zinc/14/18/63/977141863.db2.gz ITUUJDYOLJKSPK-SNVBAGLBSA-N 0 0 229.320 1.454 10 0 BDAERN CCC[C@](C)([NH2+]Cc1ccc(F)cn1)C(=O)[O-] ZINC000703419183 977163055 /nfs/dbraw/zinc/16/30/55/977163055.db2.gz DFDSAJHCRGDHIF-LBPRGKRZSA-N 0 0 240.278 1.954 10 0 BDAERN COC1CCC([NH2+]CC(C)(C)C(=O)[O-])CC1 ZINC000703844089 977208084 /nfs/dbraw/zinc/20/80/84/977208084.db2.gz NKXDOGRONRJVPX-UHFFFAOYSA-N 0 0 229.320 1.644 10 0 BDAERN Cc1nccnc1C[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000704056161 977214813 /nfs/dbraw/zinc/21/48/13/977214813.db2.gz HILQPFIZYYACMM-ZDUSSCGKSA-N 0 0 249.314 1.472 10 0 BDAERN C[C@@H](F)CC[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000705383413 977277155 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136215420 /nfs/dbraw/zinc/21/54/20/136215420.db2.gz BGYNNHWQQDBANX-CHWFTXMASA-N 0 0 229.320 1.077 10 0 BDAERN Cc1cc(CNc2ncccc2N)on1 ZINC000044988362 178045175 /nfs/dbraw/zinc/04/51/75/178045175.db2.gz DZYWRVIBTVPKGY-UHFFFAOYSA-N 0 0 204.233 1.572 10 0 BDAERN Cc1cc(C[C@@H](C[NH3+])C(=O)[O-])ccc1F ZINC000050544401 178054462 /nfs/dbraw/zinc/05/44/62/178054462.db2.gz IEMZNDGIJNWLED-VIFPVBQESA-N 0 0 211.236 1.336 10 0 BDAERN CC(C)(C)OC(=O)N1CCC[C@@H]2C(=O)NC[C@@H]21 ZINC000232281839 398166488 /nfs/dbraw/zinc/16/64/88/398166488.db2.gz FTPUBGOYMFTJFE-IUCAKERBSA-N 0 0 240.303 1.132 10 0 BDAERN Cc1cc(Cl)nc(Cn2ccnc2)n1 ZINC000026510648 178071414 /nfs/dbraw/zinc/07/14/14/178071414.db2.gz MVKLTATVRNQGFF-UHFFFAOYSA-N 0 0 208.652 1.683 10 0 BDAERN Cc1cc(F)ccc1-c1nnc(CN)o1 ZINC000083344961 178081238 /nfs/dbraw/zinc/08/12/38/178081238.db2.gz CTVDEIGCAOQIQH-UHFFFAOYSA-N 0 0 207.208 1.643 10 0 BDAERN Cc1cc(I)ncn1 ZINC000144589190 178093184 /nfs/dbraw/zinc/09/31/84/178093184.db2.gz 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Cc1cc(N)ccc1S(=O)(=O)N(C)C(C)C ZINC000037055048 178107673 /nfs/dbraw/zinc/10/76/73/178107673.db2.gz QTTHKJQQFMOJHY-UHFFFAOYSA-N 0 0 242.344 1.606 10 0 BDAERN Cc1cc(N)ccc1S[C@H]1CC(=O)NC1=O ZINC000036854833 178108106 /nfs/dbraw/zinc/10/81/06/178108106.db2.gz ICGQFZIUZFLSQZ-VIFPVBQESA-N 0 0 236.296 1.925 10 0 BDAERN Cc1cnn(C)c1[C@H](C[NH3+])C1(C(=O)[O-])CCC1 ZINC000536954446 398197917 /nfs/dbraw/zinc/19/79/17/398197917.db2.gz PSTZZULFRITJHH-VIFPVBQESA-N 0 0 237.303 1.026 10 0 BDAERN Cc1cc(N)cnc1Sc1cnn(C)c1 ZINC000052813836 178108411 /nfs/dbraw/zinc/10/84/11/178108411.db2.gz LTOQILNXWBKURT-UHFFFAOYSA-N 0 0 220.301 1.857 10 0 BDAERN Cc1cc(N)nc(Nc2ccccn2)n1 ZINC000074934133 178109586 /nfs/dbraw/zinc/10/95/86/178109586.db2.gz OFXFNRPEXLCJIX-UHFFFAOYSA-N 0 0 201.233 1.506 10 0 BDAERN CNS(=O)(=O)c1cc2c(cccc2O)s1 ZINC000536958508 398199092 /nfs/dbraw/zinc/19/90/92/398199092.db2.gz GIRBABOZUJRHCJ-UHFFFAOYSA-N 0 0 243.309 1.515 10 0 BDAERN CCN(C)S(=O)(=O)N[C@@H](C)c1ccc(C)o1 ZINC000072676707 398184753 /nfs/dbraw/zinc/18/47/53/398184753.db2.gz SJAXVTGKIFJBOM-VIFPVBQESA-N 0 0 246.332 1.435 10 0 BDAERN Nc1cnc(N2CCC2)c(Br)c1 ZINC000306629938 398200766 /nfs/dbraw/zinc/20/07/66/398200766.db2.gz KJHHWXVRVYCEJI-UHFFFAOYSA-N 0 0 228.093 1.636 10 0 BDAERN Cc1cc(N2CCC[C@H]2CO)ccc1N ZINC000058641768 178116444 /nfs/dbraw/zinc/11/64/44/178116444.db2.gz SIKNMMHKBNBWDY-NSHDSACASA-N 0 0 206.289 1.538 10 0 BDAERN Cc1cc(N2CC[C@H](C)[C@@H]2CO)nnc1C ZINC000302621335 178119823 /nfs/dbraw/zinc/11/98/23/178119823.db2.gz DSEVWYWIRJSGEH-KWQFWETISA-N 0 0 221.304 1.301 10 0 BDAERN COC1CN(c2nc(C)c(C)nc2Cl)C1 ZINC000306798213 398202512 /nfs/dbraw/zinc/20/25/12/398202512.db2.gz BXZLDEPRORLDRR-UHFFFAOYSA-N 0 0 227.695 1.582 10 0 BDAERN O=Cc1cc(Cl)ccc1N1CC[C@H](O)C1 ZINC000163041167 538925945 /nfs/dbraw/zinc/92/59/45/538925945.db2.gz MAQBXUHHVUZTFE-JTQLQIEISA-N 0 0 225.675 1.724 10 0 BDAERN Cc1cc(NC(=O)N[C@H]2C[C@H]2C)ccc1C(N)=O ZINC000111759258 178142615 /nfs/dbraw/zinc/14/26/15/178142615.db2.gz 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Cc1cc(NCCOCC(F)F)nnc1C ZINC000302770873 178160947 /nfs/dbraw/zinc/16/09/47/178160947.db2.gz MUJXSJLLTDZWEA-UHFFFAOYSA-N 0 0 231.246 1.787 10 0 BDAERN Cc1cc(N[C@H]2CCCC[C@H]2O)nc(C)n1 ZINC000052006976 178189052 /nfs/dbraw/zinc/18/90/52/178189052.db2.gz MJJOAZMGXVOBBL-WDEREUQCSA-N 0 0 221.304 1.809 10 0 BDAERN Cc1cc(NC[C@@H]2CCC[C@@H]2O)nc(C)n1 ZINC000084234254 178166536 /nfs/dbraw/zinc/16/65/36/178166536.db2.gz XQCCEFACKRJUEO-QWRGUYRKSA-N 0 0 221.304 1.666 10 0 BDAERN Cc1cc(NC[C@@H]2CCCO2)nnc1C ZINC000110099220 178167482 /nfs/dbraw/zinc/16/74/82/178167482.db2.gz WQYNEFHYSPITRB-JTQLQIEISA-N 0 0 207.277 1.684 10 0 BDAERN Cc1cc(N[C@@H](C)[C@H](C)CO)nnc1C ZINC000302788151 178178520 /nfs/dbraw/zinc/17/85/20/178178520.db2.gz BUODKKOFWSYWQM-BDAKNGLRSA-N 0 0 209.293 1.522 10 0 BDAERN Cc1cc(N[C@H](C)C[S@@](C)=O)nnc1C ZINC000302818110 178186454 /nfs/dbraw/zinc/18/64/54/178186454.db2.gz MUWIJVAKCWWDMJ-ANRSDYALSA-N 0 0 227.333 1.272 10 0 BDAERN Cc1cc(N[C@H]2CCC[C@H]2O)nc(C)n1 ZINC000275621814 178189699 /nfs/dbraw/zinc/18/96/99/178189699.db2.gz SEOXLKIIGKWJAP-VHSXEESVSA-N 0 0 207.277 1.419 10 0 BDAERN Cc1cc([O-])c(C(=O)OC(C)C)c(=O)o1 ZINC000039097289 178194790 /nfs/dbraw/zinc/19/47/90/178194790.db2.gz KSLDBPBVACLVDV-UHFFFAOYSA-N 0 0 212.201 1.219 10 0 BDAERN C[Si](C)(C)CCOC(=O)NCCCO ZINC000195832780 361743005 /nfs/dbraw/zinc/74/30/05/361743005.db2.gz SWVKFBMPYSQTTJ-UHFFFAOYSA-N 0 0 219.357 1.433 10 0 BDAERN C[C@@H]1C[C@@H](O)CN1c1nc(Cl)c(C=O)s1 ZINC000306641324 361750768 /nfs/dbraw/zinc/75/07/68/361750768.db2.gz QLMVCYVSZUQNDO-PHDIDXHHSA-N 0 0 246.719 1.569 10 0 BDAERN C[N@@H+]1CCCC[C@H]1c1ocnc1C(=O)[O-] ZINC000020444612 538932005 /nfs/dbraw/zinc/93/20/05/538932005.db2.gz BQYVBUJVRLJWCV-ZETCQYMHSA-N 0 0 210.233 1.530 10 0 BDAERN Cc1cc(O[C@@H](C)C(=O)N(C)C)ccc1N ZINC000020389210 178213501 /nfs/dbraw/zinc/21/35/01/178213501.db2.gz ZKYUSBBPWOEDHR-VIFPVBQESA-N 0 0 222.288 1.433 10 0 BDAERN Cc1cc(O[C@H](C)C(=O)N(C)C)ccc1N ZINC000020389204 178213596 /nfs/dbraw/zinc/21/35/96/178213596.db2.gz ZKYUSBBPWOEDHR-SECBINFHSA-N 0 0 222.288 1.433 10 0 BDAERN CC[C@H]1CS[C@@H](c2snnc2C)N1 ZINC000306643622 361807258 /nfs/dbraw/zinc/80/72/58/361807258.db2.gz XFXBSAQIQXMMKZ-XPUUQOCRSA-N 0 0 215.347 1.960 10 0 BDAERN C[C@@H](O)[C@H]1CCN(c2ccc(C=O)s2)C1 ZINC000165892519 538938101 /nfs/dbraw/zinc/93/81/01/538938101.db2.gz UXZPOIDWVCZKJY-BDAKNGLRSA-N 0 0 225.313 1.768 10 0 BDAERN Cc1cc2c(ncnc2Cl)n1CCO ZINC000098180763 178278792 /nfs/dbraw/zinc/27/87/92/178278792.db2.gz JPZFKIVXUGTNCY-UHFFFAOYSA-N 0 0 211.652 1.385 10 0 BDAERN CC(C)CCCn1cc(N)c(C(N)=O)n1 ZINC000229731122 538940533 /nfs/dbraw/zinc/94/05/33/538940533.db2.gz WZFBSTSYPUKMHN-UHFFFAOYSA-N 0 0 210.281 1.000 10 0 BDAERN CCC[C@@H](C)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000187708891 259308196 /nfs/dbraw/zinc/30/81/96/259308196.db2.gz GLOFSPICRUNKSG-KOLCDFICSA-N 0 0 238.335 1.675 10 0 BDAERN COC(=O)c1nn(CCC2CC2)cc1N ZINC000229718481 538940823 /nfs/dbraw/zinc/94/08/23/538940823.db2.gz 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BDAERN Cc1ccc(-c2cc(N)n(CCO)n2)s1 ZINC000036964369 178321985 /nfs/dbraw/zinc/32/19/85/178321985.db2.gz STRRIWHEZVIBET-UHFFFAOYSA-N 0 0 223.301 1.495 10 0 BDAERN Cc1ccc(-c2nnc3n2CCN[C@@H]3C)c(C)n1 ZINC000055331779 178342257 /nfs/dbraw/zinc/34/22/57/178342257.db2.gz MXHOEPNMPMKRCM-SNVBAGLBSA-N 0 0 243.314 1.621 10 0 BDAERN Cc1ccc(-c2cnnc(N)n2)c(C)c1 ZINC000036722165 178330251 /nfs/dbraw/zinc/33/02/51/178330251.db2.gz VRJQRSFFLNXQQG-UHFFFAOYSA-N 0 0 200.245 1.738 10 0 BDAERN O=C([O-])[C@@H]1[NH2+]CCc2c3cc(F)ccc3[nH]c21 ZINC000028948057 538948412 /nfs/dbraw/zinc/94/84/12/538948412.db2.gz VCTDIQKAMVWQFS-LLVKDONJSA-N 0 0 234.230 1.578 10 0 BDAERN Cc1ccc(Br)cc1[C@@H](O)C(N)=O ZINC000077395077 178362223 /nfs/dbraw/zinc/36/22/23/178362223.db2.gz LQHOHPFWUVFSKK-MRVPVSSYSA-N 0 0 244.088 1.276 10 0 BDAERN CN(c1ccc(C=O)o1)[C@H]1CCCOC1 ZINC000401511367 538950028 /nfs/dbraw/zinc/95/00/28/538950028.db2.gz MKGQOUYDRVDZKJ-VIFPVBQESA-N 0 0 209.245 1.707 10 0 BDAERN Cc1ccc(C(=O)N(C)CC2CC(O)C2)cn1 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COC[C@@H]1CC[N@@H+](C2CCC(C(=O)[O-])CC2)C1 ZINC000409426191 343821740 /nfs/dbraw/zinc/82/17/40/343821740.db2.gz HUFFYBOVLHNYEJ-VOMCLLRMSA-N 0 0 241.331 1.598 10 0 BDAERN CCN(C(=O)[C@H](C)[NH3+])C1CCSCC1 ZINC000409431739 343822349 /nfs/dbraw/zinc/82/23/49/343822349.db2.gz KEMMHXMHMDXKRG-QMMMGPOBSA-N 0 0 216.350 1.078 10 0 BDAERN CO[C@@H]1CC[N@@H+](C2CCC(C(=O)[O-])CC2)C1 ZINC000409432839 343827894 /nfs/dbraw/zinc/82/78/94/343827894.db2.gz WPYLGBHLPXYWHG-VQXHTEKXSA-N 0 0 227.304 1.351 10 0 BDAERN CCC1(COc2ccc(Cl)nn2)COC1 ZINC000409431411 343823412 /nfs/dbraw/zinc/82/34/12/343823412.db2.gz JXUMODXCYUQNDK-UHFFFAOYSA-N 0 0 228.679 1.935 10 0 BDAERN CCOC[C@H]1CCCN1c1ncccc1N ZINC000409428766 343804161 /nfs/dbraw/zinc/80/41/61/343804161.db2.gz NBCDJYLCPATDKQ-SNVBAGLBSA-N 0 0 221.304 1.669 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)[C@@H](CC(C)C)C1 ZINC000409429977 343807244 /nfs/dbraw/zinc/80/72/44/343807244.db2.gz IBBHVSMUNXCFNL-TUAOUCFPSA-N 0 0 243.347 1.579 10 0 BDAERN C[C@H](O)[C@H]1CCCN1c1ccc(C(=O)[O-])cn1 ZINC000409430616 343808605 /nfs/dbraw/zinc/80/86/05/343808605.db2.gz QXIYNZRQBULHKY-WCBMZHEXSA-N 0 0 236.271 1.129 10 0 BDAERN COC[C@@]12C[N@H+](CC(=O)[O-])C[C@H]1CCCC2 ZINC000409430642 343808810 /nfs/dbraw/zinc/80/88/10/343808810.db2.gz ISJROXKDFKZJMR-ZYHUDNBSSA-N 0 0 227.304 1.210 10 0 BDAERN O=c1cc(Cc2cccs2)[nH]c(=O)[nH]1 ZINC000409430529 343808817 /nfs/dbraw/zinc/80/88/17/343808817.db2.gz MFNBEEVLYAVNAA-UHFFFAOYSA-N 0 0 208.242 1.540 10 0 BDAERN Cc1nn(C)c2nc(C(C)C)cc(CO)c12 ZINC000400564465 343810866 /nfs/dbraw/zinc/81/08/66/343810866.db2.gz SVFIJIXGMGFASE-UHFFFAOYSA-N 0 0 219.288 1.892 10 0 BDAERN CCn1nc(-c2cnccn2)c2c1CCOC2 ZINC000409440783 343853034 /nfs/dbraw/zinc/85/30/34/343853034.db2.gz UVIMMHNMODPKKA-UHFFFAOYSA-N 0 0 230.271 1.433 10 0 BDAERN CCc1[nH]nc(-c2cccnc2)c1C=O ZINC000409442227 343857353 /nfs/dbraw/zinc/85/73/53/343857353.db2.gz XSXSQKWNITUMLC-UHFFFAOYSA-N 0 0 201.229 1.847 10 0 BDAERN Cc1[nH]nc(-c2ccccn2)c1CCC(N)=O 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CC(C)Cn1ccnc(N[C@@H]2CCOC2)c1=O ZINC000131604046 187360204 /nfs/dbraw/zinc/36/02/04/187360204.db2.gz AVYQJNMNGMVQFF-SNVBAGLBSA-N 0 0 237.303 1.100 10 0 BDAERN Cc1ccc(F)c(-n2cc(C=O)nn2)c1 ZINC000084930082 345927494 /nfs/dbraw/zinc/92/74/94/345927494.db2.gz HVZLTZYHGARGHI-UHFFFAOYSA-N 0 0 205.192 1.527 10 0 BDAERN O=Cc1cn(Cc2ccc(F)cc2Cl)nn1 ZINC000085272089 345929399 /nfs/dbraw/zinc/92/93/99/345929399.db2.gz YNCWABRODHZPNG-UHFFFAOYSA-N 0 0 239.637 1.931 10 0 BDAERN N#Cc1nccc2cc(N3CC[C@@H]3C=O)ccc12 ZINC000143440518 345901614 /nfs/dbraw/zinc/90/16/14/345901614.db2.gz SXMGEJGHJDFOIS-GFCCVEGCSA-N 0 0 237.262 1.884 10 0 BDAERN CC(=O)CCCC(=O)NCCn1cc(C)cn1 ZINC000186638029 187311771 /nfs/dbraw/zinc/31/17/71/187311771.db2.gz DZLGFUGCQZMLQU-UHFFFAOYSA-N 0 0 237.303 1.067 10 0 BDAERN Cc1ccc2c(C=O)cc(=O)n(C)c2c1 ZINC000039121548 178939937 /nfs/dbraw/zinc/93/99/37/178939937.db2.gz BPCWDTJRGYDIKT-UHFFFAOYSA-N 0 0 201.225 1.659 10 0 BDAERN Cc1cc[nH+]c(N)c1[C@]1(C)CCC(=O)C1 ZINC000166864153 345914473 /nfs/dbraw/zinc/91/44/73/345914473.db2.gz NVKJLKDQWZUNSZ-GFCCVEGCSA-N 0 0 204.273 1.983 10 0 BDAERN C[C@@H]([C@@H]1CC2CCC1CC2)S(N)(=O)=O ZINC000306948887 537919777 /nfs/dbraw/zinc/91/97/77/537919777.db2.gz USHYGAAIXYGXRD-NFTFJBJSSA-N 0 0 217.334 1.490 10 0 BDAERN Cc1ccc(C(=O)Cc2cn(C)nn2)o1 ZINC000235874168 345956251 /nfs/dbraw/zinc/95/62/51/345956251.db2.gz HSOPHCKYWFTLPN-UHFFFAOYSA-N 0 0 205.217 1.142 10 0 BDAERN C[C@H](CC(C)(C)C)C(=O)N1CC=CCN1 ZINC000628221762 345959303 /nfs/dbraw/zinc/95/93/03/345959303.db2.gz SVASCNLLFRFZJN-SNVBAGLBSA-N 0 0 210.321 1.962 10 0 BDAERN COc1cc(-c2cccc(N)n2)sn1 ZINC000307534540 537923750 /nfs/dbraw/zinc/92/37/50/537923750.db2.gz QKDUFJZBTFFFJY-UHFFFAOYSA-N 0 0 207.258 1.796 10 0 BDAERN Cc1cc(N2CC[C@](C)(O)C2)nc(Cl)n1 ZINC000235855797 345949605 /nfs/dbraw/zinc/94/96/05/345949605.db2.gz LRGAGHQDJUMMOU-JTQLQIEISA-N 0 0 227.695 1.400 10 0 BDAERN O=C([C@H]1CCCC2(CC2)C1)N1CC=CCN1 ZINC000628219460 345950825 /nfs/dbraw/zinc/95/08/25/345950825.db2.gz NMSSSWCRIOXQLW-NSHDSACASA-N 0 0 220.316 1.860 10 0 BDAERN Cn1ncc(N)c1-c1ccc(C=O)s1 ZINC000075878580 537932624 /nfs/dbraw/zinc/93/26/24/537932624.db2.gz JUQNFLJYTHWIMQ-UHFFFAOYSA-N 0 0 207.258 1.543 10 0 BDAERN CC(=O)CC(=O)NCCc1cccs1 ZINC000019410421 187313684 /nfs/dbraw/zinc/31/36/84/187313684.db2.gz UMLMCNPPDIFNBO-UHFFFAOYSA-N 0 0 211.286 1.386 10 0 BDAERN Cc1cccc(CSC[C@H]([NH3+])C(=O)[O-])c1 ZINC000019503841 187313307 /nfs/dbraw/zinc/31/33/07/187313307.db2.gz ZQJYENZJJPWXJK-JTQLQIEISA-N 0 0 225.313 1.640 10 0 BDAERN CC(C)[C@H]([NH3+])C[C@H](C(=O)[O-])C(=O)OC(C)(C)C ZINC000098092056 187362551 /nfs/dbraw/zinc/36/25/51/187362551.db2.gz PPDRTDRPUQWQRG-RKDXNWHRSA-N 0 0 245.319 1.402 10 0 BDAERN C[C@@H]1OCC[C@@]1(C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300584539 346060042 /nfs/dbraw/zinc/06/00/42/346060042.db2.gz GVVPURRNIKRNFV-XPORZQOISA-N 0 0 223.316 1.716 10 0 BDAERN Cn1nc(Cl)n(-c2ccc(Cl)cc2)c1=O ZINC000148162374 346032949 /nfs/dbraw/zinc/03/29/49/346032949.db2.gz ZJMRPDPWFOYIGV-UHFFFAOYSA-N 0 0 244.081 1.878 10 0 BDAERN CC(C)=CCNC(=O)N[C@H]1CCCC[C@H]1O ZINC000190689024 187313854 /nfs/dbraw/zinc/31/38/54/187313854.db2.gz BWFMWLUWWGONBR-WDEREUQCSA-N 0 0 226.320 1.555 10 0 BDAERN COc1cnc(C(N)=O)c(OC(F)(F)F)c1 ZINC000390518615 346083695 /nfs/dbraw/zinc/08/36/95/346083695.db2.gz FRRYIYYEVITXDH-UHFFFAOYSA-N 0 0 236.149 1.088 10 0 BDAERN COC(=O)c1cc(C)n2ncc(Cl)c2n1 ZINC000096320943 346112073 /nfs/dbraw/zinc/11/20/73/346112073.db2.gz RDTBORAXNZLLDG-UHFFFAOYSA-N 0 0 225.635 1.478 10 0 BDAERN COC(=O)c1cnc2[nH]c(C)cc2c1F ZINC000096321059 346113018 /nfs/dbraw/zinc/11/30/18/346113018.db2.gz PEOZVQUHEOXCJD-UHFFFAOYSA-N 0 0 208.192 1.797 10 0 BDAERN CC[C@H](NC(=O)C1CCC=CCC1)C(N)=O ZINC000635949343 346120537 /nfs/dbraw/zinc/12/05/37/346120537.db2.gz CZZNMTOFWLMKBL-JTQLQIEISA-N 0 0 224.304 1.113 10 0 BDAERN CNS(=O)(=O)Cc1ccc(F)cc1C ZINC000669375178 537953411 /nfs/dbraw/zinc/95/34/11/537953411.db2.gz FWQFFFUIEKHAEF-UHFFFAOYSA-N 0 0 217.265 1.183 10 0 BDAERN CNS(=O)(=O)[C@@H](C)Cc1ccccc1OC ZINC000669375287 537954214 /nfs/dbraw/zinc/95/42/14/537954214.db2.gz HLWODYXJZLEVJM-VIFPVBQESA-N 0 0 243.328 1.175 10 0 BDAERN Cc1ccc(-c2ccncc2)c(CO)n1 ZINC000669372278 537949644 /nfs/dbraw/zinc/94/96/44/537949644.db2.gz MDGAVXWPNXYKRJ-UHFFFAOYSA-N 0 0 200.241 1.944 10 0 BDAERN Cc1ccc(CCC(=O)N2CC=CCN2)cc1 ZINC000628226412 346173037 /nfs/dbraw/zinc/17/30/37/346173037.db2.gz MVISICMHKNLYMO-UHFFFAOYSA-N 0 0 230.311 1.831 10 0 BDAERN CCn1nc(C)c([C@H](C)S(=O)(=O)NC)c1C ZINC000669375423 537954744 /nfs/dbraw/zinc/95/47/44/537954744.db2.gz KAVPIJNMBOAJGJ-VIFPVBQESA-N 0 0 245.348 1.130 10 0 BDAERN COc1ccc(C)cc1CC(=O)N1CC=CCN1 ZINC000628227188 346174674 /nfs/dbraw/zinc/17/46/74/346174674.db2.gz VUAQBEJXTHEATO-UHFFFAOYSA-N 0 0 246.310 1.449 10 0 BDAERN O=C(c1ccc2c(c1)CCO2)N1CC=CCN1 ZINC000628225520 346176522 /nfs/dbraw/zinc/17/65/22/346176522.db2.gz CQTMKDIVGZNJRJ-UHFFFAOYSA-N 0 0 230.267 1.138 10 0 BDAERN O=C(N1CC=CCN1)C1(c2ccc(F)cc2)CC1 ZINC000628225509 346176742 /nfs/dbraw/zinc/17/67/42/346176742.db2.gz CCFWVXANYQTHIZ-UHFFFAOYSA-N 0 0 246.285 1.760 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccccc1Cl ZINC000669375301 537953797 /nfs/dbraw/zinc/95/37/97/537953797.db2.gz HRCWTDJKYSKNDH-ZETCQYMHSA-N 0 0 233.720 1.950 10 0 BDAERN CC[C@H](c1ccc(F)cc1)S(=O)(=O)NC ZINC000669375270 537952797 /nfs/dbraw/zinc/95/27/97/537952797.db2.gz HESQHLFGYROYLC-SNVBAGLBSA-N 0 0 231.292 1.826 10 0 BDAERN CNS(=O)(=O)[C@H](C)Cc1cccc(F)c1 ZINC000669375076 537953309 /nfs/dbraw/zinc/95/33/09/537953309.db2.gz DPVDSZAQHGWVRT-MRVPVSSYSA-N 0 0 231.292 1.306 10 0 BDAERN O=C(c1ccsc1)[C@H]1CCS(=O)(=O)C1 ZINC000149885889 346162904 /nfs/dbraw/zinc/16/29/04/346162904.db2.gz LJYFLHBJLMQSLE-QMMMGPOBSA-N 0 0 230.310 1.366 10 0 BDAERN C[C@@H]1COc2ccccc2[C@H]1S(N)(=O)=O ZINC000669375369 537955933 /nfs/dbraw/zinc/95/59/33/537955933.db2.gz ICHZPYNHAZROJH-XCBNKYQSSA-N 0 0 227.285 1.045 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@@H](C)CC[C@H]1C ZINC000669375393 537956082 /nfs/dbraw/zinc/95/60/82/537956082.db2.gz JBNMHZQQYOANMQ-DJLDLDEBSA-N 0 0 205.323 1.360 10 0 BDAERN C[C@H](Cc1cc(Br)cs1)NN ZINC000167162136 346207574 /nfs/dbraw/zinc/20/75/74/346207574.db2.gz MTIXJMZVDXITOG-RXMQYKEDSA-N 0 0 235.150 1.905 10 0 BDAERN CCOC(=O)c1c(N)ccc(OC)c1OC ZINC000034142099 346209217 /nfs/dbraw/zinc/20/92/17/346209217.db2.gz FXHZMWOXUYSDQS-UHFFFAOYSA-N 0 0 225.244 1.463 10 0 BDAERN Cn1cc(C[C@@H](O)c2ccsc2)nn1 ZINC000236117063 346196520 /nfs/dbraw/zinc/19/65/20/346196520.db2.gz VTAULHKLLBOJLH-SECBINFHSA-N 0 0 209.274 1.153 10 0 BDAERN CNS(=O)(=O)Cc1cc(Cl)ccc1OC ZINC000669375545 537955645 /nfs/dbraw/zinc/95/56/45/537955645.db2.gz MXOJXMLTLHODIL-UHFFFAOYSA-N 0 0 249.719 1.398 10 0 BDAERN CNS(=O)(=O)Cc1cccc(C)c1C ZINC000669375633 537957574 /nfs/dbraw/zinc/95/75/74/537957574.db2.gz PCLVTWYTIIQUCJ-UHFFFAOYSA-N 0 0 213.302 1.353 10 0 BDAERN Cc1cccc(C(=O)Cn2cnccc2=O)c1 ZINC000104258884 179004711 /nfs/dbraw/zinc/00/47/11/179004711.db2.gz CBMAUYJINXZOKL-UHFFFAOYSA-N 0 0 228.251 1.435 10 0 BDAERN Nc1nn(C/C=C/Cl)cc1Br ZINC000236362498 346232182 /nfs/dbraw/zinc/23/21/82/346232182.db2.gz KBBVHESRQXLTFZ-OWOJBTEDSA-N 0 0 236.500 1.980 10 0 BDAERN Nc1ccc(CSc2ncco2)cn1 ZINC000236364301 346232243 /nfs/dbraw/zinc/23/22/43/346232243.db2.gz AMLDIXVCEVXMDI-UHFFFAOYSA-N 0 0 207.258 1.944 10 0 BDAERN Nc1cnc(Cl)nc1OCC(F)(F)F ZINC000236364004 346232298 /nfs/dbraw/zinc/23/22/98/346232298.db2.gz IUNVEFWNMHOZPA-UHFFFAOYSA-N 0 0 227.573 1.653 10 0 BDAERN c1nnc([C@H]2CCNc3ccccc32)[nH]1 ZINC000167305597 346232385 /nfs/dbraw/zinc/23/23/85/346232385.db2.gz SUONOXRYWXCELT-VIFPVBQESA-N 0 0 200.245 1.752 10 0 BDAERN Nc1cc(NCc2ccncn2)sn1 ZINC000236366443 346233240 /nfs/dbraw/zinc/23/32/40/346233240.db2.gz SZCDMVSJCICROU-UHFFFAOYSA-N 0 0 207.262 1.127 10 0 BDAERN O=C(C1CC(=O)C1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000136496371 346234262 /nfs/dbraw/zinc/23/42/62/346234262.db2.gz QARAPFMZDPPMQF-VXGBXAGGSA-N 0 0 237.299 1.136 10 0 BDAERN O=C1CCOC[C@@H]1Cc1cncc(F)c1 ZINC000236265458 346217935 /nfs/dbraw/zinc/21/79/35/346217935.db2.gz LKPPYKKGDYWWPR-VIFPVBQESA-N 0 0 209.220 1.369 10 0 BDAERN O=C(Cc1ccccn1)[C@@H]1CCCOC1 ZINC000062238265 346225472 /nfs/dbraw/zinc/22/54/72/346225472.db2.gz GDURTFTUGLSLMN-SNVBAGLBSA-N 0 0 205.257 1.620 10 0 BDAERN Cc1cccc(C(=O)N2CCO[C@@H](CO)C2)c1C ZINC000168381911 179009742 /nfs/dbraw/zinc/00/97/42/179009742.db2.gz IZKDRDOZLKAYQS-GFCCVEGCSA-N 0 0 249.310 1.137 10 0 BDAERN Cc1cccc(C(=O)N2CCS[C@@H](C)C2)n1 ZINC000264241333 179010722 /nfs/dbraw/zinc/01/07/22/179010722.db2.gz VDYLKAGLSHWVEH-JTQLQIEISA-N 0 0 236.340 1.968 10 0 BDAERN C/C=C(/C)c1nc(C[S@](C)=O)no1 ZINC000307197953 187318132 /nfs/dbraw/zinc/31/81/32/187318132.db2.gz WYNKZVXCVRGIOA-AGLBCWCQSA-N 0 0 200.263 1.371 10 0 BDAERN CNS(=O)(=O)C[C@H]1CC2CCC1CC2 ZINC000669376398 537961956 /nfs/dbraw/zinc/96/19/56/537961956.db2.gz QRVCHCOBKJHVOJ-UDNWOFFPSA-N 0 0 217.334 1.362 10 0 BDAERN O[C@H](CC1OCCO1)c1cccc(F)c1F ZINC000236533502 346247329 /nfs/dbraw/zinc/24/73/29/346247329.db2.gz KJTPWOFOPXNZMH-SECBINFHSA-N 0 0 230.210 1.761 10 0 BDAERN CNS(=O)(=O)Cc1cncc2ccccc21 ZINC000669375934 537959412 /nfs/dbraw/zinc/95/94/12/537959412.db2.gz YYGBERHYBWBWGU-UHFFFAOYSA-N 0 0 236.296 1.284 10 0 BDAERN C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O ZINC000167455926 346250192 /nfs/dbraw/zinc/25/01/92/346250192.db2.gz NTWBOFHYOIFFCE-ZYHUDNBSSA-N 0 0 235.283 1.636 10 0 BDAERN S=c1[nH]c2c(o1)CC1(CC2)OCCO1 ZINC000236580143 346252019 /nfs/dbraw/zinc/25/20/19/346252019.db2.gz JNUKTAAGOXSAGA-UHFFFAOYSA-N 0 0 213.258 1.195 10 0 BDAERN CC[C@@H](C1CCCC1)S(=O)(=O)NC ZINC000669376341 537960637 /nfs/dbraw/zinc/96/06/37/537960637.db2.gz PATWGWXRYIMWRV-VIFPVBQESA-N 0 0 205.323 1.504 10 0 BDAERN COc1ccc([N+](=O)[O-])c(OC(F)(F)F)n1 ZINC000390666106 346255416 /nfs/dbraw/zinc/25/54/16/346255416.db2.gz RPHNQJSXTDYRFV-UHFFFAOYSA-N 0 0 238.121 1.897 10 0 BDAERN CNS(=O)(=O)[C@@H](C1CC1)C1CCC1 ZINC000669376452 537960944 /nfs/dbraw/zinc/96/09/44/537960944.db2.gz SYHWJHYMAIGYHZ-SECBINFHSA-N 0 0 203.307 1.114 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2C[C@H]2C)c1O ZINC000052293437 179024404 /nfs/dbraw/zinc/02/44/04/179024404.db2.gz WLHCBKCDLKTKKM-SCZZXKLOSA-N 0 0 205.257 1.839 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2C[C@@H]2C)c1O ZINC000052293431 179024593 /nfs/dbraw/zinc/02/45/93/179024593.db2.gz WLHCBKCDLKTKKM-WPRPVWTQSA-N 0 0 205.257 1.839 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2CCCC[C@H]2CO)n1 ZINC000225663407 179020999 /nfs/dbraw/zinc/02/09/99/179020999.db2.gz YQAFGKQMQGLOMC-NWDGAFQWSA-N 0 0 248.326 1.671 10 0 BDAERN Cc1cccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1O ZINC000035236856 179021026 /nfs/dbraw/zinc/02/10/26/179021026.db2.gz GVPFBXAPQYWHPP-CMPLNLGQSA-N 0 0 249.310 1.998 10 0 BDAERN NC(=O)Nc1cc(N)ccc1Br ZINC000159288662 349950098 /nfs/dbraw/zinc/95/00/98/349950098.db2.gz BMIYOZKBBOJVDI-UHFFFAOYSA-N 0 0 230.065 1.522 10 0 BDAERN Cc1cccc(C)c1NC(=O)[C@@H]1CSCN1 ZINC000019439762 179042624 /nfs/dbraw/zinc/04/26/24/179042624.db2.gz RNWSSMTUPILBEW-JTQLQIEISA-N 0 0 236.340 1.904 10 0 BDAERN Cc1cccc(C)c1NC(=O)c1nonc1N ZINC000054419848 179043513 /nfs/dbraw/zinc/04/35/13/179043513.db2.gz LAGZGNGCWQZXBG-UHFFFAOYSA-N 0 0 232.243 1.521 10 0 BDAERN CC(C)CC(=O)N1CCC[C@H]1CCCO ZINC000052758561 346371712 /nfs/dbraw/zinc/37/17/12/346371712.db2.gz UOULMZWAWUYSOD-NSHDSACASA-N 0 0 213.321 1.796 10 0 BDAERN CNS(=O)(=O)c1occc1-c1cncs1 ZINC000675054785 537975190 /nfs/dbraw/zinc/97/51/90/537975190.db2.gz TYUGVLUEQPTGDG-UHFFFAOYSA-N 0 0 244.297 1.311 10 0 BDAERN O=C([O-])[C@H]1CCC[N@H+](Cc2ccnc(F)c2)C1 ZINC000725241411 537978912 /nfs/dbraw/zinc/97/89/12/537978912.db2.gz FFDXYXLRVMGPLI-JTQLQIEISA-N 0 0 238.262 1.517 10 0 BDAERN Cn1nncc1CNOCc1ccccc1 ZINC000229604343 346441833 /nfs/dbraw/zinc/44/18/33/346441833.db2.gz XAAOJXDPFSRXHB-UHFFFAOYSA-N 0 0 218.260 1.037 10 0 BDAERN Cc1cccc(CNC(=O)c2cc(N)cn2C)c1 ZINC000048266082 179088578 /nfs/dbraw/zinc/08/85/78/179088578.db2.gz ZQCTVENLBQUODL-UHFFFAOYSA-N 0 0 243.310 1.846 10 0 BDAERN Nc1cn(CCCF)cc(Br)c1=O ZINC000160453615 346454358 /nfs/dbraw/zinc/45/43/58/346454358.db2.gz KIWFMOAAFZAXSL-UHFFFAOYSA-N 0 0 249.083 1.553 10 0 BDAERN CCc1nnc(CN2CCS[C@H](C)C2)n1C ZINC000171686652 346458330 /nfs/dbraw/zinc/45/83/30/346458330.db2.gz SZWYPNQGARVEMX-SECBINFHSA-N 0 0 240.376 1.315 10 0 BDAERN CSc1cc(Cl)nc2ncnn21 ZINC000229769616 346461390 /nfs/dbraw/zinc/46/13/90/346461390.db2.gz AJYVDZXMWCDOHE-UHFFFAOYSA-N 0 0 200.654 1.500 10 0 BDAERN COc1ccccc1[C@H]1CN(C)CCO1 ZINC000148831751 346464227 /nfs/dbraw/zinc/46/42/27/346464227.db2.gz GWNWKQIZWVAAIL-GFCCVEGCSA-N 0 0 207.273 1.698 10 0 BDAERN O=C(Cc1cn2ccsc2n1)C1CC1 ZINC000149004104 346512779 /nfs/dbraw/zinc/51/27/79/346512779.db2.gz BMNOBRHUGVQFMF-UHFFFAOYSA-N 0 0 206.270 1.917 10 0 BDAERN Cc1cccc(CN[C@H](C)c2cc[nH]n2)n1 ZINC000051573651 179099831 /nfs/dbraw/zinc/09/98/31/179099831.db2.gz ASVGCVOSGAKHTG-SNVBAGLBSA-N 0 0 216.288 1.964 10 0 BDAERN Oc1cn2nc(Br)sc2n1 ZINC000402794476 346522863 /nfs/dbraw/zinc/52/28/63/346522863.db2.gz INONYEOEQBHIHK-UHFFFAOYSA-N 0 0 220.051 1.259 10 0 BDAERN CC(C)(Br)C(=O)NC1(C)CC1 ZINC000162868313 346540721 /nfs/dbraw/zinc/54/07/21/346540721.db2.gz PAVBNHBGWMYHLT-UHFFFAOYSA-N 0 0 220.110 1.829 10 0 BDAERN Cc1cccc(N)c1C(=O)NC[C@H](O)C1CC1 ZINC000071276964 179118845 /nfs/dbraw/zinc/11/88/45/179118845.db2.gz NIPDXNZESJNEOW-NSHDSACASA-N 0 0 234.299 1.078 10 0 BDAERN C[C@@]1(C(=O)[C@@H]2CCOC2)CCCS1 ZINC000164723609 346620438 /nfs/dbraw/zinc/62/04/38/346620438.db2.gz QLNMTMKNGNLPII-SCZZXKLOSA-N 0 0 200.303 1.878 10 0 BDAERN Nc1c(C=O)cnn1C1CCSCC1 ZINC000725242035 537983900 /nfs/dbraw/zinc/98/39/00/537983900.db2.gz AURHFRBBSBRBOD-UHFFFAOYSA-N 0 0 211.290 1.346 10 0 BDAERN Cn1ccc(COC2CCC(=O)CC2)n1 ZINC000164156249 346593191 /nfs/dbraw/zinc/59/31/91/346593191.db2.gz HVIGYJCKUQCJSF-UHFFFAOYSA-N 0 0 208.261 1.448 10 0 BDAERN Cc1ccc(N[C@H](C)C[S@](C)=O)nc1 ZINC000164210892 346596384 /nfs/dbraw/zinc/59/63/84/346596384.db2.gz WPTCWSMURCDGQI-YMTOWFKASA-N 0 0 212.318 1.569 10 0 BDAERN Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)c1 ZINC000170824023 179125609 /nfs/dbraw/zinc/12/56/09/179125609.db2.gz IIOLDFZWUGAMEW-GXSJLCMTSA-N 0 0 232.283 1.458 10 0 BDAERN Cc1ncc(N2CCC3(CC2)OCCO3)nc1C ZINC000164612857 346612908 /nfs/dbraw/zinc/61/29/08/346612908.db2.gz NAGATVZQMRPBHP-UHFFFAOYSA-N 0 0 249.314 1.437 10 0 BDAERN Cn1cc(-c2cc3nccn3c(Cl)n2)cn1 ZINC000165346004 346648819 /nfs/dbraw/zinc/64/88/19/346648819.db2.gz CBUBGDTWTQZLKI-UHFFFAOYSA-N 0 0 233.662 1.783 10 0 BDAERN Ic1noc2cccnc12 ZINC000585681357 346654321 /nfs/dbraw/zinc/65/43/21/346654321.db2.gz SQTAGYPLPRZYCC-UHFFFAOYSA-N 0 0 246.007 1.827 10 0 BDAERN Cc1cccc(NC(=O)Cc2csc(N)n2)n1 ZINC000055271172 179130922 /nfs/dbraw/zinc/13/09/22/179130922.db2.gz DQAGCFIJVIFBAO-UHFFFAOYSA-N 0 0 248.311 1.610 10 0 BDAERN Cc1cccc(NCCN2C(=O)CCC2=O)c1 ZINC000001841185 179145389 /nfs/dbraw/zinc/14/53/89/179145389.db2.gz RPBLCQZYHVYZMV-UHFFFAOYSA-N 0 0 232.283 1.556 10 0 BDAERN CCOC(=O)c1cnc(N(C)C)s1 ZINC000308132307 346695450 /nfs/dbraw/zinc/69/54/50/346695450.db2.gz FSYRFLKQQXNKDX-UHFFFAOYSA-N 0 0 200.263 1.386 10 0 BDAERN Cc1cccc(N[C@H](C(N)=O)C2CC2)c1 ZINC000041047407 179156066 /nfs/dbraw/zinc/15/60/66/179156066.db2.gz AOEZOTZOLIOWME-NSHDSACASA-N 0 0 204.273 1.671 10 0 BDAERN O=C(Nc1nccnc1Cl)c1ccon1 ZINC000230682482 346753700 /nfs/dbraw/zinc/75/37/00/346753700.db2.gz OOKGBZFLBWGVCD-UHFFFAOYSA-N 0 0 224.607 1.370 10 0 BDAERN Cc1cccc(N[C@@H]2COC[C@@H]2O)c1C ZINC000037882230 179155021 /nfs/dbraw/zinc/15/50/21/179155021.db2.gz IERQVETVMISXGW-NEPJUHHUSA-N 0 0 207.273 1.475 10 0 BDAERN CC(=O)c1cccc(-c2cnn(CCO)c2N)c1 ZINC000675055143 537986671 /nfs/dbraw/zinc/98/66/71/537986671.db2.gz NRVGIJDZZMYWNX-UHFFFAOYSA-N 0 0 245.282 1.327 10 0 BDAERN Cc1cccc(Nc2nc[nH]c(=O)c2N)c1C ZINC000040755190 179158762 /nfs/dbraw/zinc/15/87/62/179158762.db2.gz ZHZHFRVUKITVOG-UHFFFAOYSA-N 0 0 230.271 1.713 10 0 BDAERN Cc1cc(Cl)c2[nH]c(=O)oc(=O)c2c1 ZINC000062821896 347136834 /nfs/dbraw/zinc/13/68/34/347136834.db2.gz UWOYWAWUCLFIQP-UHFFFAOYSA-N 0 0 211.604 1.443 10 0 BDAERN Cc1cccc(-c2cccc(C)[n+]2[O-])n1 ZINC000034597128 347153712 /nfs/dbraw/zinc/15/37/12/347153712.db2.gz COWRLPBJJIHRMX-UHFFFAOYSA-N 0 0 200.241 1.999 10 0 BDAERN COC(=O)C[C@@H]1C(=O)CCc2cccc(OC)c21 ZINC000038418539 347164094 /nfs/dbraw/zinc/16/40/94/347164094.db2.gz ZPXGRMOOYGHXFE-SNVBAGLBSA-N 0 0 248.278 1.857 10 0 BDAERN CCCn1ncc(NCC)c(Cl)c1=O ZINC000167801291 347170400 /nfs/dbraw/zinc/17/04/00/347170400.db2.gz WUERSEXEFPDWLR-UHFFFAOYSA-N 0 0 215.684 1.739 10 0 BDAERN O=c1[nH]nc(Cc2ccncn2)c2ccccc21 ZINC000039170899 347182786 /nfs/dbraw/zinc/18/27/86/347182786.db2.gz SPHMFOZNTBTMJC-UHFFFAOYSA-N 0 0 238.250 1.304 10 0 BDAERN O=C([O-])[C@]1(Cc2ccco2)CCC[NH2+]C1 ZINC000062851548 347184392 /nfs/dbraw/zinc/18/43/92/347184392.db2.gz JIVFBGZONFSLLV-NSHDSACASA-N 0 0 209.245 1.277 10 0 BDAERN Cc1ccc([C@@H](O)[C@H](C)S(C)(=O)=O)s1 ZINC000167819403 347226505 /nfs/dbraw/zinc/22/65/05/347226505.db2.gz HALDFFDPOVDHLO-CBAPKCEASA-N 0 0 234.342 1.523 10 0 BDAERN CCN1CCN([C@H]2CCCC2=O)C[C@@H]1C ZINC000250307276 362799644 /nfs/dbraw/zinc/79/96/44/362799644.db2.gz LJFNJPPEKMEQES-QWRGUYRKSA-N 0 0 210.321 1.134 10 0 BDAERN COC(=O)C(=O)Nc1c(C)cccc1C ZINC000034617879 347297968 /nfs/dbraw/zinc/29/79/68/347297968.db2.gz YSCJGLYBGAVMKD-UHFFFAOYSA-N 0 0 207.229 1.415 10 0 BDAERN O=C(C1CC1)N1CCC(c2cc[nH]n2)CC1 ZINC000082275693 347324306 /nfs/dbraw/zinc/32/43/06/347324306.db2.gz JILRRGLJGNKWNG-UHFFFAOYSA-N 0 0 219.288 1.526 10 0 BDAERN C[C@H]1C(=O)Nc2cc(Cl)cnc2N1C ZINC000149566706 347328647 /nfs/dbraw/zinc/32/86/47/347328647.db2.gz USCDPOHBXWDKBG-YFKPBYRVSA-N 0 0 211.652 1.512 10 0 BDAERN O=C(OCc1ccccc1)N1C[C@H]2COC[C@@H]2C1 ZINC000115446921 347354624 /nfs/dbraw/zinc/35/46/24/347354624.db2.gz BWWRCZYNEQDIEG-STQMWFEESA-N 0 0 247.294 1.901 10 0 BDAERN O=[N+]([O-])c1c(CO)cncc1OC(F)(F)F ZINC000390616572 347405821 /nfs/dbraw/zinc/40/58/21/347405821.db2.gz DCYAZKLEBBPPLA-UHFFFAOYSA-N 0 0 238.121 1.381 10 0 BDAERN COC(=O)CN[C@@H](C)c1ccccc1C ZINC000019885529 347375140 /nfs/dbraw/zinc/37/51/40/347375140.db2.gz NTJYHVNZLDKOEC-JTQLQIEISA-N 0 0 207.273 1.819 10 0 BDAERN COC[C@@H]1CNc2cc(Cl)cnc2N1 ZINC000149622317 347382063 /nfs/dbraw/zinc/38/20/63/347382063.db2.gz XKVNRDZKSGVSSC-ZETCQYMHSA-N 0 0 213.668 1.587 10 0 BDAERN Cc1oncc1C(=O)NCc1ccccc1 ZINC000014179731 362838418 /nfs/dbraw/zinc/83/84/18/362838418.db2.gz IYSCXNZQCJRIPS-UHFFFAOYSA-N 0 0 216.240 1.913 10 0 BDAERN COC(=O)c1ccc(N)c2c1O[C@@H](C)C2 ZINC000616567623 347431904 /nfs/dbraw/zinc/43/19/04/347431904.db2.gz DENBEJMFSXOAQR-LURJTMIESA-N 0 0 207.229 1.379 10 0 BDAERN Cc1cnc(Cl)nc1NN1CCOCC1 ZINC000149689096 347434221 /nfs/dbraw/zinc/43/42/21/347434221.db2.gz QGAOFFNVINXLLL-UHFFFAOYSA-N 0 0 228.683 1.098 10 0 BDAERN CC1(C)CC(=O)c2cc(F)ccc2S1(=O)=O ZINC000616568374 347447225 /nfs/dbraw/zinc/44/72/25/347447225.db2.gz JGRCXZSPUHNAQG-UHFFFAOYSA-N 0 0 242.271 1.964 10 0 BDAERN Cc1ccccc1-n1ncc(N)cc1=O ZINC000034174250 179242693 /nfs/dbraw/zinc/24/26/93/179242693.db2.gz UWKJAIHLTASTBN-UHFFFAOYSA-N 0 0 201.229 1.123 10 0 BDAERN CC(C)([NH3+])c1nc(Cl)cc(C(=O)[O-])n1 ZINC000669380426 537990185 /nfs/dbraw/zinc/99/01/85/537990185.db2.gz YXKOUQCXJFAZOZ-UHFFFAOYSA-N 0 0 215.640 1.022 10 0 BDAERN Cc1ccccc1C(=O)CN1CCN(C)C1=O ZINC000052885940 179245680 /nfs/dbraw/zinc/24/56/80/179245680.db2.gz VUNIECZEOBHXCD-UHFFFAOYSA-N 0 0 232.283 1.545 10 0 BDAERN Cc1ccccc1C(=O)N(C)CCC(N)=S ZINC000019834413 179246295 /nfs/dbraw/zinc/24/62/95/179246295.db2.gz FOALZTHNEIZBLQ-UHFFFAOYSA-N 0 0 236.340 1.743 10 0 BDAERN N#Cc1cc(N)c(Br)cc1C#N ZINC000079424906 370658301 /nfs/dbraw/zinc/65/83/01/370658301.db2.gz SEZSSYMITKXDTB-UHFFFAOYSA-N 0 0 222.045 1.775 10 0 BDAERN Cc1ccccc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000089159480 179250830 /nfs/dbraw/zinc/25/08/30/179250830.db2.gz DKDKFMWFZLBHPN-DGCLKSJQSA-N 0 0 233.311 1.886 10 0 BDAERN Cc1ccccc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000282259072 179251688 /nfs/dbraw/zinc/25/16/88/179251688.db2.gz WOLIKRCINHLYIV-CMPLNLGQSA-N 0 0 246.310 1.392 10 0 BDAERN CCOC(=O)c1cnn(-c2ccc(N)cn2)c1 ZINC000149870993 347541789 /nfs/dbraw/zinc/54/17/89/347541789.db2.gz FVRDVIODOOIFNJ-UHFFFAOYSA-N 0 0 232.243 1.026 10 0 BDAERN Cc1cc2nc(Br)ccn2n1 ZINC000149990534 347584241 /nfs/dbraw/zinc/58/42/41/347584241.db2.gz YRKFYIUUIUMTAZ-UHFFFAOYSA-N 0 0 212.050 1.800 10 0 BDAERN Cc1ccccc1CNCc1nc[nH]n1 ZINC000037919108 179282297 /nfs/dbraw/zinc/28/22/97/179282297.db2.gz AHCNDFNSXLCGQD-UHFFFAOYSA-N 0 0 202.261 1.403 10 0 BDAERN Cc1ccccc1Cc1cnc(N)nc1N ZINC000013781588 179293717 /nfs/dbraw/zinc/29/37/17/179293717.db2.gz VRTCFOPMHZILGL-UHFFFAOYSA-N 0 0 214.272 1.540 10 0 BDAERN Cc1ccccc1N(C)C(=O)[C@@H]1CSCN1 ZINC000049989121 179294391 /nfs/dbraw/zinc/29/43/91/179294391.db2.gz WWHFMOIPUDNMEU-JTQLQIEISA-N 0 0 236.340 1.620 10 0 BDAERN Cc1ccccc1C[C@@H]1C[NH2+]CCC1=O ZINC000071508640 179290057 /nfs/dbraw/zinc/29/00/57/179290057.db2.gz VYLQBRBRKMTVGL-GFCCVEGCSA-N 0 0 203.285 1.716 10 0 BDAERN COc1cc(C[C@H](C)NC=O)ccc1C ZINC000196085803 347791550 /nfs/dbraw/zinc/79/15/50/347791550.db2.gz CGOVSQFPOBJRRG-JTQLQIEISA-N 0 0 207.273 1.681 10 0 BDAERN CCCC1S(=O)(=O)C(CCC)S1(=O)=O ZINC000196325881 347868121 /nfs/dbraw/zinc/86/81/21/347868121.db2.gz IVBWQTFKPUDTGY-UHFFFAOYSA-N 0 0 240.346 1.082 10 0 BDAERN Cc1ccc2c(c1Br)[C@H](O)C(=O)N2 ZINC000616569906 347878500 /nfs/dbraw/zinc/87/85/00/347878500.db2.gz OMKWWSVEXOMGLK-QMMMGPOBSA-N 0 0 242.072 1.743 10 0 BDAERN Cc1ccccc1N[C@H](C(N)=O)[C@@H]1CCOC1 ZINC000037942092 179306804 /nfs/dbraw/zinc/30/68/04/179306804.db2.gz AZNFPFODZVXUSI-PWSUYJOCSA-N 0 0 234.299 1.297 10 0 BDAERN CCCc1ncn(C)c(=O)c1Br ZINC000725243424 537994215 /nfs/dbraw/zinc/99/42/15/537994215.db2.gz FIBJUGHMSYTBEQ-UHFFFAOYSA-N 0 0 231.093 1.495 10 0 BDAERN CC(C)Cc1ncn(C)c(=O)c1Br ZINC000725243398 537994462 /nfs/dbraw/zinc/99/44/62/537994462.db2.gz CLCSWDWGJUHGBN-UHFFFAOYSA-N 0 0 245.120 1.741 10 0 BDAERN Cc1cc(C(=O)N2C[C@@H](C)C[C@H](O)C2)cs1 ZINC000401493753 490114003 /nfs/dbraw/zinc/11/40/03/490114003.db2.gz ZZDUSVALTUJHTP-KWQFWETISA-N 0 0 239.340 1.899 10 0 BDAERN C=CC(=O)Nc1cc(C(N)=O)ccc1F 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ZINC000038102953 350309528 /nfs/dbraw/zinc/30/95/28/350309528.db2.gz KNSWAJFHAUJKEC-UHFFFAOYSA-N 0 0 228.679 1.236 10 0 BDAERN CC[C@H](NC(=O)[C@@H](C)COC)[C@H]1CCCO1 ZINC000152153846 538089550 /nfs/dbraw/zinc/08/95/50/538089550.db2.gz CFGPUCGKLXLUBE-GARJFASQSA-N 0 0 229.320 1.343 10 0 BDAERN Cc1ncn(-c2cc(C(N)=O)ccc2N)c1C ZINC000103966101 180285320 /nfs/dbraw/zinc/28/53/20/180285320.db2.gz WJNCZOZVVKACJP-UHFFFAOYSA-N 0 0 230.271 1.170 10 0 BDAERN Cc1nc(CN2CCC(=O)CC2)oc1C ZINC000037909474 350291011 /nfs/dbraw/zinc/29/10/11/350291011.db2.gz WLKHKXXSGHXEDM-UHFFFAOYSA-N 0 0 208.261 1.456 10 0 BDAERN Cc1ncn(-c2ncnc(Cl)c2N)c1C ZINC000062364813 180285953 /nfs/dbraw/zinc/28/59/53/180285953.db2.gz BMLZCAYZPYLTOX-UHFFFAOYSA-N 0 0 223.667 1.515 10 0 BDAERN Cc1c(CNCC(F)(F)F)cnn1C ZINC000037973993 350293915 /nfs/dbraw/zinc/29/39/15/350293915.db2.gz HAOQEGWSTVRTSD-UHFFFAOYSA-N 0 0 207.199 1.380 10 0 BDAERN Cc1ncsc1[C@H](C)[NH2+][C@H](C)C(=O)[O-] ZINC000049358025 180326551 /nfs/dbraw/zinc/32/65/51/180326551.db2.gz HNJRUMSIPVUILV-NKWVEPMBSA-N 0 0 214.290 1.575 10 0 BDAERN Cc1nn(C)c(N2CCC[C@@H]2C)c1C[NH3+] ZINC000037911852 180354443 /nfs/dbraw/zinc/35/44/43/180354443.db2.gz JZJPWEGJJKMARY-QMMMGPOBSA-N 0 0 208.309 1.176 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@H]2CCO)c1N ZINC000036748941 180354576 /nfs/dbraw/zinc/35/45/76/180354576.db2.gz WQUBACPRRNCWCS-JTQLQIEISA-N 0 0 238.335 1.052 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@@H]2C)c1N ZINC000036748907 180355473 /nfs/dbraw/zinc/35/54/73/180355473.db2.gz WQVCFHCSPIUBAZ-QMMMGPOBSA-N 0 0 208.309 1.690 10 0 BDAERN Cc1nn(C)c(N2CCCCCC2)c1N ZINC000036748916 180355582 /nfs/dbraw/zinc/35/55/82/180355582.db2.gz XVUNLDNNHRDZSL-UHFFFAOYSA-N 0 0 208.309 1.691 10 0 BDAERN Cc1nn(C)c(OCCCc2ccncc2)c1N ZINC000036749590 180359464 /nfs/dbraw/zinc/35/94/64/180359464.db2.gz ATYGXJPDTVDNKP-UHFFFAOYSA-N 0 0 246.314 1.717 10 0 BDAERN Cc1nn(C)c(Oc2ccccc2CO)c1N ZINC000104339215 180361543 /nfs/dbraw/zinc/36/15/43/180361543.db2.gz RDGZGRDAPJYYCL-UHFFFAOYSA-N 0 0 233.271 1.595 10 0 BDAERN Cc1cnc([C@H](C)NC(=O)N[C@@H]2CCOC2)o1 ZINC000226556805 350440570 /nfs/dbraw/zinc/44/05/70/350440570.db2.gz CYAQZXJUSPLHTK-DTWKUNHWSA-N 0 0 239.275 1.132 10 0 BDAERN C[NH2+]Cc1ccc(N2CCC(C(=O)[O-])CC2)o1 ZINC000725264877 538092827 /nfs/dbraw/zinc/09/28/27/538092827.db2.gz PKSQDEYJPKFXPE-UHFFFAOYSA-N 0 0 238.287 1.300 10 0 BDAERN Cc1nn(CC(=O)NC(C)C)c2ccccc12 ZINC000021161318 180384632 /nfs/dbraw/zinc/38/46/32/180384632.db2.gz UYYKVCKTXUVZCA-UHFFFAOYSA-N 0 0 231.299 1.869 10 0 BDAERN CCO[C@H]1CN(c2ccccc2N)C[C@H]1OC ZINC000409428983 350476457 /nfs/dbraw/zinc/47/64/57/350476457.db2.gz HDDRUMKDRPHAOQ-OLZOCXBDSA-N 0 0 236.315 1.509 10 0 BDAERN Cc1nc(Cl)cc(N2CC(CF)C2)n1 ZINC000409429091 350476660 /nfs/dbraw/zinc/47/66/60/350476660.db2.gz NTKKRDIKZTYTJD-UHFFFAOYSA-N 0 0 215.659 1.844 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@]2(CCCCO2)C1 ZINC000409430467 350476786 /nfs/dbraw/zinc/47/67/86/350476786.db2.gz QRFPZSDVWUFUAD-WCQYABFASA-N 0 0 241.331 1.885 10 0 BDAERN O=Cc1cn(CCF)nc1-c1ccccn1 ZINC000409437323 350480454 /nfs/dbraw/zinc/48/04/54/350480454.db2.gz GBSBIOHIBORKRX-UHFFFAOYSA-N 0 0 219.219 1.727 10 0 BDAERN OCc1cnn2ccn(C3CCCC3)c12 ZINC000409438346 350481112 /nfs/dbraw/zinc/48/11/12/350481112.db2.gz LXVCOMNTHSBVCC-UHFFFAOYSA-N 0 0 205.261 1.743 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)N(C)CCCCCO)O1 ZINC000227100425 350481465 /nfs/dbraw/zinc/48/14/65/350481465.db2.gz XOXPBZOZHCOXSU-QWRGUYRKSA-N 0 0 229.320 1.175 10 0 BDAERN Cc1nn([C@@H]2CCCC[C@@H]2O)c(N)c1C ZINC000054600241 180391935 /nfs/dbraw/zinc/39/19/35/180391935.db2.gz FOWZWYRQYLONDC-ZJUUUORDSA-N 0 0 209.293 1.558 10 0 BDAERN Cc1nn([C@@H](C)C(=O)N2CCCC2)c(C)c1N ZINC000020420544 180392165 /nfs/dbraw/zinc/39/21/65/180392165.db2.gz DFPMZPRHZOGPIF-JTQLQIEISA-N 0 0 236.319 1.266 10 0 BDAERN Cc1nn([C@@H]2CCCC[C@H]2O)c(N)c1C ZINC000054600243 180392395 /nfs/dbraw/zinc/39/23/95/180392395.db2.gz FOWZWYRQYLONDC-NXEZZACHSA-N 0 0 209.293 1.558 10 0 BDAERN Cc1nnc(-c2ccc(N)nc2)n1C1CC1 ZINC000063216308 180396164 /nfs/dbraw/zinc/39/61/64/180396164.db2.gz PVCIWSJJSFEHTM-UHFFFAOYSA-N 0 0 215.260 1.566 10 0 BDAERN Cc1nn2cc(C(=O)N3CCCC3)nc2s1 ZINC000077912973 180395251 /nfs/dbraw/zinc/39/52/51/180395251.db2.gz YMEMSFCYOWESAV-UHFFFAOYSA-N 0 0 236.300 1.335 10 0 BDAERN CC[C@@H](O)CN(C)[C@H](C)C(=O)OC(C)(C)C ZINC000177046463 365960912 /nfs/dbraw/zinc/96/09/12/365960912.db2.gz FQKAJTUHJIGONX-NXEZZACHSA-N 0 0 231.336 1.419 10 0 BDAERN C[N@@H+]1CCCN(c2ccnc(F)c2)CC1 ZINC000227639652 350504844 /nfs/dbraw/zinc/50/48/44/350504844.db2.gz ZEVUDOZIVMCNIX-UHFFFAOYSA-N 0 0 209.268 1.363 10 0 BDAERN CCOCCc1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266430 538095292 /nfs/dbraw/zinc/09/52/92/538095292.db2.gz XULSSJLGYIPLLG-UHFFFAOYSA-N 0 0 241.291 1.339 10 0 BDAERN CCN1c2ccccc2CC[C@H]1S(C)(=O)=O ZINC000616593172 350520749 /nfs/dbraw/zinc/52/07/49/350520749.db2.gz IYSKWNWUFUJWJJ-GFCCVEGCSA-N 0 0 239.340 1.830 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1[C@H]1CCOC1 ZINC000725266424 538095908 /nfs/dbraw/zinc/09/59/08/538095908.db2.gz WOSXSGPNKUXRQE-ZETCQYMHSA-N 0 0 239.275 1.264 10 0 BDAERN NC(=O)N1CCO[C@@H](c2ccccc2N)CC1 ZINC000616594077 350589882 /nfs/dbraw/zinc/58/98/82/350589882.db2.gz NDIJZWIRLLHHTJ-LLVKDONJSA-N 0 0 235.287 1.111 10 0 BDAERN CCCC[C@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000336653447 350589953 /nfs/dbraw/zinc/58/99/53/350589953.db2.gz JNWDIBUDKUUWSC-UWVGGRQHSA-N 0 0 226.320 1.160 10 0 BDAERN Cc1nncn1-c1ccc(Cl)c(N)c1 ZINC000082656035 180452911 /nfs/dbraw/zinc/45/29/11/180452911.db2.gz OJWVIZCWTMEZSX-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN COC(=O)c1cc2[nH]c(C)cc2c(N)c1 ZINC000096321325 350672463 /nfs/dbraw/zinc/67/24/63/350672463.db2.gz NFJSTIHSOSFRHG-UHFFFAOYSA-N 0 0 204.229 1.845 10 0 BDAERN C[C@H]1CC[C@H](C(=O)Nc2cnc(C3CC3)nc2)O1 ZINC000152306722 538098330 /nfs/dbraw/zinc/09/83/30/538098330.db2.gz BGTBWHLCWYHOLF-GZMMTYOYSA-N 0 0 247.298 1.860 10 0 BDAERN CC[N@@H+]1CCOCC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616599429 350748685 /nfs/dbraw/zinc/74/86/85/350748685.db2.gz ZFBLJQDEYGCRDK-ZDUSSCGKSA-N 0 0 248.326 1.569 10 0 BDAERN CC[C@H](C)CC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000385082351 350763121 /nfs/dbraw/zinc/76/31/21/350763121.db2.gz WYBGIRRMIFLAKN-GARJFASQSA-N 0 0 213.321 1.794 10 0 BDAERN CCC(CC)[C@H](O)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000218063901 535152566 /nfs/dbraw/zinc/15/25/66/535152566.db2.gz ZPIXDHQKIOASMQ-YUSALJHKSA-N 0 0 243.347 1.467 10 0 BDAERN Cc1ccc(I)cc1NN ZINC000238502862 350768585 /nfs/dbraw/zinc/76/85/85/350768585.db2.gz OKTCVTGPIRTMLX-UHFFFAOYSA-N 0 0 248.067 1.885 10 0 BDAERN CCN1CCCOC[C@@H]1c1cncnc1 ZINC000616599974 350777486 /nfs/dbraw/zinc/77/74/86/350777486.db2.gz UKQXBOLFSJXZMH-LLVKDONJSA-N 0 0 207.277 1.260 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1cn[nH]c1 ZINC000616606348 350797338 /nfs/dbraw/zinc/79/73/38/350797338.db2.gz CRKYICLHCNDOFB-SECBINFHSA-N 0 0 209.249 1.703 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1ccon1 ZINC000616607450 350800864 /nfs/dbraw/zinc/80/08/64/350800864.db2.gz RTLCFUBDTOSILB-VIFPVBQESA-N 0 0 210.233 1.968 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1ccnnc1 ZINC000616607463 350801110 /nfs/dbraw/zinc/80/11/10/350801110.db2.gz SCNJKFANLPZYJC-JTQLQIEISA-N 0 0 221.260 1.770 10 0 BDAERN CC1(C)CN(c2ncnc(Cl)c2C=O)C1 ZINC000306675032 350823631 /nfs/dbraw/zinc/82/36/31/350823631.db2.gz RUBKHYVWXVCKRD-UHFFFAOYSA-N 0 0 225.679 1.789 10 0 BDAERN COC(=O)N1CCC[C@H]1c1cccnn1 ZINC000616607979 350803090 /nfs/dbraw/zinc/80/30/90/350803090.db2.gz ZYLZBXKEWVNCDA-VIFPVBQESA-N 0 0 207.233 1.380 10 0 BDAERN NC(=O)N1CCC[C@H]1c1ccc(CCO)cc1 ZINC000616609529 350803835 /nfs/dbraw/zinc/80/38/35/350803835.db2.gz DJPUJFZJRRLRKG-LBPRGKRZSA-N 0 0 234.299 1.437 10 0 BDAERN CCOC(=O)N1CC[C@H](c2ccon2)C1 ZINC000616610857 350806807 /nfs/dbraw/zinc/80/68/07/350806807.db2.gz ZLIGWJYGZTXONQ-QMMMGPOBSA-N 0 0 210.233 1.620 10 0 BDAERN NC(=O)N1CC[C@H](c2ccccc2N)C1 ZINC000616611059 350809931 /nfs/dbraw/zinc/80/99/31/350809931.db2.gz KIOSDPUOKRAUKV-QMMMGPOBSA-N 0 0 205.261 1.137 10 0 BDAERN C[C@H]1SCC[C@@H]1Nc1ccc(N)nc1 ZINC000306676698 350829260 /nfs/dbraw/zinc/82/92/60/350829260.db2.gz WWMWWNYBOYSHNC-APPZFPTMSA-N 0 0 209.318 1.970 10 0 BDAERN C[C@H]1SCC[C@H]1Nc1ccc(N)nc1 ZINC000306676701 350829357 /nfs/dbraw/zinc/82/93/57/350829357.db2.gz WWMWWNYBOYSHNC-VXNVDRBHSA-N 0 0 209.318 1.970 10 0 BDAERN O=C([O-])c1ccc([C@H]2CCCC[N@H+]2CCO)cc1 ZINC000616614167 350829660 /nfs/dbraw/zinc/82/96/60/350829660.db2.gz JUMWGORJTSZHQI-CYBMUJFWSA-N 0 0 249.310 1.904 10 0 BDAERN C=C(Cl)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000306678951 350833475 /nfs/dbraw/zinc/83/34/75/350833475.db2.gz AVJPYZWHQGMKHH-HTQZYQBOSA-N 0 0 203.669 1.159 10 0 BDAERN Cc1nsc(NCCOCC(C)C)n1 ZINC000127166694 180521911 /nfs/dbraw/zinc/52/19/11/180521911.db2.gz FGFKCGKRDBZZGJ-UHFFFAOYSA-N 0 0 215.322 1.931 10 0 BDAERN OC[C@@H]1C[C@H]1Nc1ncncc1Br ZINC000306681701 350838069 /nfs/dbraw/zinc/83/80/69/350838069.db2.gz OXEFPCHKVUNROD-CAHLUQPWSA-N 0 0 244.092 1.032 10 0 BDAERN CCOC(=O)N1CCCC[C@H]1c1cn[nH]n1 ZINC000616615472 350847534 /nfs/dbraw/zinc/84/75/34/350847534.db2.gz LUSBMGICBVFCKE-VIFPVBQESA-N 0 0 224.264 1.488 10 0 BDAERN C[C@]1(c2oc(=O)[nH]c2N)CCCS1 ZINC000306703557 350852666 /nfs/dbraw/zinc/85/26/66/350852666.db2.gz ILOXTFIHKDZKHR-YLWLKBPMSA-N 0 0 200.263 1.148 10 0 BDAERN CC(C)[S@](=O)Nc1cncc(Cl)n1 ZINC000306732429 350900710 /nfs/dbraw/zinc/90/07/10/350900710.db2.gz MKCJYQUQGWTJTC-ZDUSSCGKSA-N 0 0 219.697 1.614 10 0 BDAERN N[C@H](c1csnn1)c1cccc(F)c1 ZINC000159573728 350903386 /nfs/dbraw/zinc/90/33/86/350903386.db2.gz IXIKISLREVCLJD-VIFPVBQESA-N 0 0 209.249 1.725 10 0 BDAERN COc1nc(C(=O)C2(O)CCCC2)cs1 ZINC000306737478 350908134 /nfs/dbraw/zinc/90/81/34/350908134.db2.gz ZAWJCQNNNAOEFK-UHFFFAOYSA-N 0 0 227.285 1.640 10 0 BDAERN Cc1cc(C(=O)[C@H](O)C(C)C)cnc1C ZINC000306737689 350910514 /nfs/dbraw/zinc/91/05/14/350910514.db2.gz ZJMIQQXXBFWFGL-LLVKDONJSA-N 0 0 207.273 1.898 10 0 BDAERN Cn1ccc(CC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000252899399 350917282 /nfs/dbraw/zinc/91/72/82/350917282.db2.gz 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ZINC000616662451 351218389 /nfs/dbraw/zinc/21/83/89/351218389.db2.gz BMMRVCINTREICF-CYBMUJFWSA-N 0 0 248.326 1.691 10 0 BDAERN NC(=O)N1CCOC[C@@H](c2cccc(F)c2)C1 ZINC000616662550 351218517 /nfs/dbraw/zinc/21/85/17/351218517.db2.gz BMLWKQIMSYMJHE-JTQLQIEISA-N 0 0 238.262 1.320 10 0 BDAERN CC(=O)N1CCOC[C@@H](c2cccc(N)c2)C1 ZINC000616664761 351220727 /nfs/dbraw/zinc/22/07/27/351220727.db2.gz WOKXFUAEQQFUKM-LBPRGKRZSA-N 0 0 234.299 1.231 10 0 BDAERN CC(=O)N1CCO[C@@H](c2ccc(CO)cc2)CC1 ZINC000616666028 351220917 /nfs/dbraw/zinc/22/09/17/351220917.db2.gz CZNFKYSVHXEGBU-CQSZACIVSA-N 0 0 249.310 1.489 10 0 BDAERN CCOC(=O)N1c2ccccc2CC[C@H]1C(N)=O ZINC000616667277 351224102 /nfs/dbraw/zinc/22/41/02/351224102.db2.gz JHBIGFBPCUDFOH-NSHDSACASA-N 0 0 248.282 1.450 10 0 BDAERN O=S1(=O)CC[C@@H](Sc2ccccc2)C1 ZINC000005901482 351297842 /nfs/dbraw/zinc/29/78/42/351297842.db2.gz KBHCOWBTQYHWKU-SNVBAGLBSA-N 0 0 228.338 1.966 10 0 BDAERN C[C@@H](NC(=O)[C@H]1CCC[C@H]1C)C1(CO)CC1 ZINC000617900613 351299182 /nfs/dbraw/zinc/29/91/82/351299182.db2.gz RXMSFMPZIYHOFA-MXWKQRLJSA-N 0 0 225.332 1.700 10 0 BDAERN CC(C)(C)C(=O)Cn1cc(Cl)cnc1=O ZINC000168194453 351336849 /nfs/dbraw/zinc/33/68/49/351336849.db2.gz ODZILKHIOKOWBG-UHFFFAOYSA-N 0 0 228.679 1.512 10 0 BDAERN C[C@@H](CC(F)F)Nc1nccnc1N ZINC000306904373 351320827 /nfs/dbraw/zinc/32/08/27/351320827.db2.gz UDKNQLPQIYCPJH-YFKPBYRVSA-N 0 0 202.208 1.514 10 0 BDAERN OCc1cncc(Br)c1F ZINC000306908208 351321681 /nfs/dbraw/zinc/32/16/81/351321681.db2.gz GAKFMMTXZUKMAY-UHFFFAOYSA-N 0 0 206.014 1.476 10 0 BDAERN Clc1cnc(NCc2ncc[nH]2)nc1 ZINC000168037817 351269967 /nfs/dbraw/zinc/26/99/67/351269967.db2.gz VIOYFURELXREDC-UHFFFAOYSA-N 0 0 209.640 1.465 10 0 BDAERN Cc1ncc(C(=O)[C@@H](N)C(C)(C)C)n1C ZINC000306877595 351270619 /nfs/dbraw/zinc/27/06/19/351270619.db2.gz COCHRDKKCGTGAL-SNVBAGLBSA-N 0 0 209.293 1.285 10 0 BDAERN CSc1ccnc(N2CCC(=O)CC2)n1 ZINC000306880821 351278308 /nfs/dbraw/zinc/27/83/08/351278308.db2.gz KYUVEMFKSQFQFD-UHFFFAOYSA-N 0 0 223.301 1.368 10 0 BDAERN COc1cc(C(F)(F)F)ncc1CO ZINC000306944421 351372461 /nfs/dbraw/zinc/37/24/61/351372461.db2.gz XYUSCTAJZNZHKO-UHFFFAOYSA-N 0 0 207.151 1.601 10 0 BDAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1C/C=C/Cl ZINC000306946542 351373400 /nfs/dbraw/zinc/37/34/00/351373400.db2.gz MSHLNXYNVOOVLP-ZZDZINKYSA-N 0 0 217.696 1.924 10 0 BDAERN Cn1ccc(C(=O)CN2CCCCC2)c1 ZINC000035020108 351384448 /nfs/dbraw/zinc/38/44/48/351384448.db2.gz VKSDDUOQQYTWRF-UHFFFAOYSA-N 0 0 206.289 1.694 10 0 BDAERN Nc1cccc(N2CCC3(C2)OCCO3)c1 ZINC000306971953 351393512 /nfs/dbraw/zinc/39/35/12/351393512.db2.gz TVFZECDTVJJYLR-UHFFFAOYSA-N 0 0 220.272 1.222 10 0 BDAERN COC(=O)c1cncc(C(OC)OC)c1 ZINC000606241653 351406484 /nfs/dbraw/zinc/40/64/84/351406484.db2.gz PVJLLZGFEOXMIU-UHFFFAOYSA-N 0 0 211.217 1.160 10 0 BDAERN COc1cc(C2=NC(=O)CS2)sn1 ZINC000306979512 351397381 /nfs/dbraw/zinc/39/73/81/351397381.db2.gz FXAALLJTMRMUQE-UHFFFAOYSA-N 0 0 214.271 1.981 10 0 BDAERN O=C1Nc2c(c(F)ccc2Cl)[C@H]1O ZINC000231833828 351398486 /nfs/dbraw/zinc/39/84/86/351398486.db2.gz DPIOEWHZFVJYQV-SSDOTTSWSA-N 0 0 201.584 1.465 10 0 BDAERN Cc1nnsc1[C@H]1N[C@H](C)CCS1 ZINC000306981910 351399742 /nfs/dbraw/zinc/39/97/42/351399742.db2.gz QSMYBVYNQKDMQU-XRGYYRRGSA-N 0 0 215.347 1.960 10 0 BDAERN CS[C@@H]1CCCN(C(=O)NC2CC2)C1 ZINC000306981108 351401255 /nfs/dbraw/zinc/40/12/55/351401255.db2.gz GNKKGBZMTAGIDG-SECBINFHSA-N 0 0 214.334 1.686 10 0 BDAERN Clc1ccc(NCCc2ncno2)nn1 ZINC000231831607 351401906 /nfs/dbraw/zinc/40/19/06/351401906.db2.gz TUDDQNKXZKPXKT-UHFFFAOYSA-N 0 0 225.639 1.168 10 0 BDAERN Cc1nnsc1[C@H]1NC[C@H](C)CS1 ZINC000306931537 351356482 /nfs/dbraw/zinc/35/64/82/351356482.db2.gz CTVTZARYIINCIL-XNCJUZBTSA-N 0 0 215.347 1.818 10 0 BDAERN COC(=O)CCOc1c(OC)cccc1OC ZINC000034940693 351358276 /nfs/dbraw/zinc/35/82/76/351358276.db2.gz GPGDLLZZMXDMPG-UHFFFAOYSA-N 0 0 240.255 1.646 10 0 BDAERN Cc1nn(C)c(N2CCCCCC2)c1C=O ZINC000034956999 351361937 /nfs/dbraw/zinc/36/19/37/351361937.db2.gz CYKYSTHIQCSGQP-UHFFFAOYSA-N 0 0 221.304 1.921 10 0 BDAERN O[C@@H](C1CCOCC1)[C@H]1CCCSC1 ZINC000307021408 351430014 /nfs/dbraw/zinc/43/00/14/351430014.db2.gz BEAQYUCVDHPTKV-QWRGUYRKSA-N 0 0 216.346 1.917 10 0 BDAERN O=C(N1CC[NH2+][C@H]2CCCC[C@H]21)C(F)(F)F ZINC000307032069 351433110 /nfs/dbraw/zinc/43/31/10/351433110.db2.gz KPORAZBDDSZZNP-JGVFFNPUSA-N 0 0 236.237 1.292 10 0 BDAERN Fc1ccc(NCC2OCCO2)c(F)c1F ZINC000307076579 351465769 /nfs/dbraw/zinc/46/57/69/351465769.db2.gz OQJJCBRFALFICR-UHFFFAOYSA-N 0 0 233.189 1.889 10 0 BDAERN O=C([O-])[C@]1([NH+]2CCCCC2)CC[C@H]2C[C@H]21 ZINC000307050159 351447934 /nfs/dbraw/zinc/44/79/34/351447934.db2.gz QUDJZZCHWCNECE-UMNHJUIQSA-N 0 0 209.289 1.726 10 0 BDAERN C[C@@H]1C[C@@H](O)CN1c1nsnc1Cl ZINC000307054166 351454313 /nfs/dbraw/zinc/45/43/13/351454313.db2.gz WTWLFDBLPZRHGO-RFZPGFLSSA-N 0 0 219.697 1.151 10 0 BDAERN OCc1nc(-c2ccc(Cl)s2)n[nH]1 ZINC000307059798 351457881 /nfs/dbraw/zinc/45/78/81/351457881.db2.gz CNBPLVAJWJBMNK-UHFFFAOYSA-N 0 0 215.665 1.679 10 0 BDAERN COC(=O)Cc1cc(F)c(Br)cn1 ZINC000307000901 351412438 /nfs/dbraw/zinc/41/24/38/351412438.db2.gz HOXQLOSZRNUSSI-UHFFFAOYSA-N 0 0 248.051 1.699 10 0 BDAERN [NH3+]C[C@@H](Nc1ccsc1Cl)C(=O)[O-] ZINC000307006987 351415380 /nfs/dbraw/zinc/41/53/80/351415380.db2.gz GKJBRPYJONQBGB-RXMQYKEDSA-N 0 0 220.681 1.225 10 0 BDAERN Cc1nnc(NCc2cnns2)s1 ZINC000307008477 351416496 /nfs/dbraw/zinc/41/64/96/351416496.db2.gz HNOZVSIMPPWSFO-UHFFFAOYSA-N 0 0 213.291 1.310 10 0 BDAERN Cc1cscc1NCc1nncn1C ZINC000307011395 351419051 /nfs/dbraw/zinc/41/90/51/351419051.db2.gz JTOVXCOSGCXOCU-UHFFFAOYSA-N 0 0 208.290 1.797 10 0 BDAERN C[C@]1([C@H](O)C[C@@H]2CCOC2)CCCO1 ZINC000307136703 351494192 /nfs/dbraw/zinc/49/41/92/351494192.db2.gz VJNYGQQYWRIJQP-HBNTYKKESA-N 0 0 200.278 1.343 10 0 BDAERN c1ccc(C2(c3nn[nH]n3)CCOCC2)cc1 ZINC000062783214 191136305 /nfs/dbraw/zinc/13/63/05/191136305.db2.gz YYLDFYDVYJJKIJ-UHFFFAOYSA-N 0 0 230.271 1.296 10 0 BDAERN CNc1nc(CSc2nc[nH]n2)cs1 ZINC000307150722 351504327 /nfs/dbraw/zinc/50/43/27/351504327.db2.gz ASAVCOGCQXMZJL-UHFFFAOYSA-N 0 0 227.318 1.595 10 0 BDAERN Nc1nc(-c2csc(CO)n2)cs1 ZINC000307154908 351505781 /nfs/dbraw/zinc/50/57/81/351505781.db2.gz DKUYOAZURLIVAO-UHFFFAOYSA-N 0 0 213.287 1.341 10 0 BDAERN COc1cc([C@H]2NC[C@H](C)S2)sn1 ZINC000307158065 351508299 /nfs/dbraw/zinc/50/82/99/351508299.db2.gz AJAXAEXWUDIUCT-XNCJUZBTSA-N 0 0 216.331 1.875 10 0 BDAERN Cc1nc([C@@]2(O)CCCOCC2)cs1 ZINC000307159857 351510711 /nfs/dbraw/zinc/51/07/11/351510711.db2.gz VDNGIUVFYIPYMZ-SNVBAGLBSA-N 0 0 213.302 1.840 10 0 BDAERN CC1(Nc2cn[nH]c(=O)c2Cl)CCC1 ZINC000228890159 351468406 /nfs/dbraw/zinc/46/84/06/351468406.db2.gz IOWVTYLCBFZFAJ-UHFFFAOYSA-N 0 0 213.668 1.778 10 0 BDAERN Nc1noc(C[C@@H]2CCOC2)c1Cl ZINC000307090971 351474373 /nfs/dbraw/zinc/47/43/73/351474373.db2.gz QHFPVSHTPBXYOY-YFKPBYRVSA-N 0 0 202.641 1.489 10 0 BDAERN COC(=O)Nc1nc(Cl)ccc1O ZINC000307098172 351477716 /nfs/dbraw/zinc/47/77/16/351477716.db2.gz QOYMTOMVALIGMK-UHFFFAOYSA-N 0 0 202.597 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/nfs/dbraw/zinc/07/59/19/363075919.db2.gz MEINUNLFZRRDHW-IUCAKERBSA-N 0 0 213.306 1.227 10 0 BDAERN CCc1cccc2c1N[C@H]([C@H]1CCOC1)[C@H](O)C2 ZINC000725268416 538100694 /nfs/dbraw/zinc/10/06/94/538100694.db2.gz QDUQUOHAVGYIDR-GZBFAFLISA-N 0 0 247.338 1.983 10 0 BDAERN C[C@@H]1SCCS[C@H]1C1=NC(=O)CS1 ZINC000307198228 351599896 /nfs/dbraw/zinc/59/98/96/351599896.db2.gz USPFDXRUIDBKRT-CAHLUQPWSA-N 0 0 233.383 1.895 10 0 BDAERN CC(C)[C@@H]1SC[C@@H](C(=O)[O-])[NH2+][C@@H]1C ZINC000307171647 351560022 /nfs/dbraw/zinc/56/00/22/351560022.db2.gz MBJGKVFTVGQRAU-CSMHCCOUSA-N 0 0 203.307 1.189 10 0 BDAERN CC[C@@H](N[C@H](C)c1csc(C)n1)C(N)=O ZINC000336732088 351651343 /nfs/dbraw/zinc/65/13/43/351651343.db2.gz LBUNZTYLVUOZOM-HTRCEHHLSA-N 0 0 227.333 1.366 10 0 BDAERN Cn1cc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)cn1 ZINC000046493631 180631462 /nfs/dbraw/zinc/63/14/62/180631462.db2.gz JWQBEHVXBORHNB-NWDGAFQWSA-N 0 0 249.314 1.204 10 0 BDAERN Cc1nc([C@H](O)[C@@H]2CCO[C@@H]2C)cs1 ZINC000307235117 351707271 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/nfs/dbraw/zinc/61/11/43/352611143.db2.gz FTBQZAMQQVOJRQ-NSHDSACASA-N 0 0 232.283 1.907 10 0 BDAERN CN[C@@H](c1ccsc1)c1cn(C)nn1 ZINC000307463342 352612082 /nfs/dbraw/zinc/61/20/82/352612082.db2.gz HAXDDTRCMHQJSA-VIFPVBQESA-N 0 0 208.290 1.185 10 0 BDAERN CCS[C@@H]1CC[C@@H](N2CCC(=O)C2=O)C1 ZINC000300382065 352561503 /nfs/dbraw/zinc/56/15/03/352561503.db2.gz GCZOJQVNLOWIIP-RKDXNWHRSA-N 0 0 227.329 1.462 10 0 BDAERN Nc1cc(-c2nscc2Br)[nH]n1 ZINC000404819779 352568913 /nfs/dbraw/zinc/56/89/13/352568913.db2.gz DBSPPXAJFHWADF-UHFFFAOYSA-N 0 0 245.105 1.708 10 0 BDAERN NC(=O)c1ccnc(C(F)(F)F)c1Cl ZINC000307393158 352568926 /nfs/dbraw/zinc/56/89/26/352568926.db2.gz ALPWTRSYSXPGTK-UHFFFAOYSA-N 0 0 224.569 1.853 10 0 BDAERN Nc1cnn(-c2cncc(Br)c2)n1 ZINC000301006998 352583610 /nfs/dbraw/zinc/58/36/10/352583610.db2.gz WXVQPGIYGURKQT-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN Nc1ccc(C(=O)NCCF)cc1Cl ZINC000307535609 352640640 /nfs/dbraw/zinc/64/06/40/352640640.db2.gz NJEPUMGWCMZAQK-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/63/17/62/352631762.db2.gz RVRKRBOJPPABKV-RITPCOANSA-N 0 0 203.698 1.998 10 0 BDAERN Cc1cc(=O)[nH]c2c(Br)cnn21 ZINC000307515138 352631803 /nfs/dbraw/zinc/63/18/03/352631803.db2.gz UIZGXQGUTBPVGS-UHFFFAOYSA-N 0 0 228.049 1.506 10 0 BDAERN CCc1nc(-c2ncc(N)cn2)cs1 ZINC000307518672 352633750 /nfs/dbraw/zinc/63/37/50/352633750.db2.gz LLAOGFCJKAYTQF-UHFFFAOYSA-N 0 0 206.274 1.745 10 0 BDAERN CCNc1ccnc(-c2csnn2)n1 ZINC000307627626 352708780 /nfs/dbraw/zinc/70/87/80/352708780.db2.gz VMBPOFPWQXCEFE-UHFFFAOYSA-N 0 0 207.262 1.427 10 0 BDAERN N#CNC(=O)c1cccnc1Br ZINC000232452727 352676475 /nfs/dbraw/zinc/67/64/75/352676475.db2.gz DYFHPNVGENGBIG-UHFFFAOYSA-N 0 0 226.033 1.055 10 0 BDAERN O=C([O-])c1cc2n(n1)CCCC[C@@H]2[NH2+]C1CCC1 ZINC000725273356 538104968 /nfs/dbraw/zinc/10/49/68/538104968.db2.gz WRIPXILGMWWSFQ-JTQLQIEISA-N 0 0 249.314 1.948 10 0 BDAERN Nc1cc(I)cc(F)n1 ZINC000307631600 352723019 /nfs/dbraw/zinc/72/30/19/352723019.db2.gz YPQYTRJQSRYHPR-UHFFFAOYSA-N 0 0 238.003 1.408 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/nfs/dbraw/zinc/08/34/53/182083453.db2.gz TWRGGEBFZHEKMV-SFYZADRCSA-N 0 0 219.206 1.973 10 0 BDAERN O=C(N1CCc2ccccc21)N1CCC[C@@H]1CO ZINC000172452615 182083559 /nfs/dbraw/zinc/08/35/59/182083559.db2.gz XEQSSOCKWIYWQZ-GFCCVEGCSA-N 0 0 246.310 1.626 10 0 BDAERN Cc1csc(C2N=NC(=S)N2N)c1 ZINC000040457229 373275930 /nfs/dbraw/zinc/27/59/30/373275930.db2.gz HPIWBUGDACINBO-UHFFFAOYSA-N 0 0 212.303 1.318 10 0 BDAERN Cc1[n-]n(Cc2ccccc2)c(=O)c1CC[NH3+] ZINC000069505730 373330711 /nfs/dbraw/zinc/33/07/11/373330711.db2.gz IJYWMQCGKQGVFC-GFCCVEGCSA-N 0 0 231.299 1.370 10 0 BDAERN O=C(NC1CCC(O)CC1)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000035117449 182104307 /nfs/dbraw/zinc/10/43/07/182104307.db2.gz WUEIJGCSPRIKLL-SYFKIGIZSA-N 0 0 237.343 1.842 10 0 BDAERN CCC1(C(=O)NCCn2cc(C)cn2)CCC1 ZINC000176099120 205580664 /nfs/dbraw/zinc/58/06/64/205580664.db2.gz YXJBBLUPSINNHS-UHFFFAOYSA-N 0 0 235.331 1.888 10 0 BDAERN C[C@H](NC(=O)[C@@H]1C[C@@H]1C1CC1)[C@@H]1CCCO1 ZINC000176678986 205592591 /nfs/dbraw/zinc/59/25/91/205592591.db2.gz POLSMQGQGCMGAG-GMNPVEAJSA-N 0 0 223.316 1.716 10 0 BDAERN COC(=O)[C@H](N)Cc1ccccc1OC(F)F ZINC000069554705 373458166 /nfs/dbraw/zinc/45/81/66/373458166.db2.gz OEKKTHRHPZFRCP-MRVPVSSYSA-N 0 0 245.225 1.331 10 0 BDAERN CC[C@H](CC(=O)N[C@@H]1CCNC1=O)C(C)(C)C ZINC000633605141 373621409 /nfs/dbraw/zinc/62/14/09/373621409.db2.gz XBOYYFQONMSOJD-NXEZZACHSA-N 0 0 240.347 1.454 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)CC1CCC1 ZINC000633870379 373820785 /nfs/dbraw/zinc/82/07/85/373820785.db2.gz VQDYMKPDFNCACC-MWLCHTKSSA-N 0 0 211.305 1.548 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)CCc1ccncc1 ZINC000633868709 373827056 /nfs/dbraw/zinc/82/70/56/373827056.db2.gz DJZSGGBGHKFWML-DGCLKSJQSA-N 0 0 248.326 1.386 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)Cc1ccsc1 ZINC000633868265 373827068 /nfs/dbraw/zinc/82/70/68/373827068.db2.gz XUQCVSXVPZYNDE-MWLCHTKSSA-N 0 0 239.340 1.662 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)CC(C)(F)F ZINC000633870540 373828010 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COC(=O)c1c[nH]c(C(=O)OC)c1C(C)C ZINC000042689621 374283475 /nfs/dbraw/zinc/28/34/75/374283475.db2.gz ZAPGDFUZCFVNDS-UHFFFAOYSA-N 0 0 225.244 1.711 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccc(F)cc1 ZINC000038000195 182299128 /nfs/dbraw/zinc/29/91/28/182299128.db2.gz FROMVPTTYXOVHM-NEPJUHHUSA-N 0 0 237.274 1.859 10 0 BDAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cccc(O)c1 ZINC000051989642 182293946 /nfs/dbraw/zinc/29/39/46/182293946.db2.gz LJQWAYMSKMWSFP-NEPJUHHUSA-N 0 0 235.283 1.426 10 0 BDAERN O=C(N[C@@H]1CCOc2ccccc21)C1(O)CCC1 ZINC000184600951 182307240 /nfs/dbraw/zinc/30/72/40/182307240.db2.gz JXBIABBSTZYLED-LLVKDONJSA-N 0 0 247.294 1.541 10 0 BDAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccsc1 ZINC000112651765 182314632 /nfs/dbraw/zinc/31/46/32/182314632.db2.gz HOLSRPMVOJTHCJ-SECBINFHSA-N 0 0 248.311 1.084 10 0 BDAERN O=C(N[C@@H]1CCc2ncnn2C1)[C@H]1CC=CCC1 ZINC000112661018 182315054 /nfs/dbraw/zinc/31/50/54/182315054.db2.gz QTEGOWMMHOEPQB-WDEREUQCSA-N 0 0 246.314 1.065 10 0 BDAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1cscn1 ZINC000225656821 182328501 /nfs/dbraw/zinc/32/85/01/182328501.db2.gz KLXRPTROSBAHII-BDAKNGLRSA-N 0 0 240.328 1.424 10 0 BDAERN CCn1c(C)nnc1C[S@](=O)CCC(C)C ZINC000194580464 206093871 /nfs/dbraw/zinc/09/38/71/206093871.db2.gz WQFUSTAIFJQGMZ-MRXNPFEDSA-N 0 0 243.376 1.901 10 0 BDAERN O=C(Nc1ccc2c(c1)CCN2)C1=COCCO1 ZINC000063188115 182364642 /nfs/dbraw/zinc/36/46/42/182364642.db2.gz YCKWGLYLPLFHQO-UHFFFAOYSA-N 0 0 246.266 1.481 10 0 BDAERN O=C(Nc1cccc2n[nH]cc21)[C@@H]1CSCN1 ZINC000037769524 182373708 /nfs/dbraw/zinc/37/37/08/182373708.db2.gz KSXABRFCRKFTIO-JTQLQIEISA-N 0 0 248.311 1.164 10 0 BDAERN O=C(Nc1cc[nH]n1)[C@H]1CCCn2ccnc21 ZINC000176138760 182385746 /nfs/dbraw/zinc/38/57/46/182385746.db2.gz IZZOWVDNGJUAPP-QMMMGPOBSA-N 0 0 231.259 1.122 10 0 BDAERN O=C(Nc1nc[nH]n1)c1cc(-c2ccco2)on1 ZINC000058386906 182397798 /nfs/dbraw/zinc/39/77/98/182397798.db2.gz VPSUHBQGKFGFMF-UHFFFAOYSA-N 0 0 245.198 1.305 10 0 BDAERN CCOC(=O)CCN1CCCCC1=S ZINC000038271935 170204515 /nfs/dbraw/zinc/20/45/15/170204515.db2.gz HOIPUCINUKUKMN-UHFFFAOYSA-N 0 0 215.318 1.753 10 0 BDAERN CCOC(=O)CCNc1ccc(Cl)nn1 ZINC000041676770 170210415 /nfs/dbraw/zinc/21/04/15/170210415.db2.gz ONKOOLXXRAHBOP-UHFFFAOYSA-N 0 0 229.667 1.495 10 0 BDAERN O=C([O-])c1ccccc1C[NH2+]C[C@H]1CCCO1 ZINC000010474522 182581355 /nfs/dbraw/zinc/58/13/55/182581355.db2.gz JIWOUTYLCOKEEH-LLVKDONJSA-N 0 0 235.283 1.653 10 0 BDAERN O=C([C@@H]1CCCO1)N(CCO)C1CCCCC1 ZINC000055475837 182617729 /nfs/dbraw/zinc/61/77/29/182617729.db2.gz JUBQOBVDOWYCRZ-LBPRGKRZSA-N 0 0 241.331 1.319 10 0 BDAERN O=C(c1ccc2[nH]c(=O)[nH]c2c1)C1CC1 ZINC000036942358 182664569 /nfs/dbraw/zinc/66/45/69/182664569.db2.gz IZJMQVYTGKWWMM-UHFFFAOYSA-N 0 0 202.213 1.449 10 0 BDAERN O=C(c1cccn1C1CC1)N1CCC(CO)CC1 ZINC000037897001 182681522 /nfs/dbraw/zinc/68/15/22/182681522.db2.gz DMUJCLZTRBNXBE-UHFFFAOYSA-N 0 0 248.326 1.668 10 0 BDAERN O=C1CCc2cc(F)c(F)c(F)c2O1 ZINC000075882743 182756408 /nfs/dbraw/zinc/75/64/08/182756408.db2.gz 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C[C@@H]1CN(c2ccc(N)nc2)CCCO1 ZINC000061916752 176318858 /nfs/dbraw/zinc/31/88/58/176318858.db2.gz CDSPWJMFSINRLS-SECBINFHSA-N 0 0 207.277 1.279 10 0 BDAERN C[C@@H]1CNCc2cccc3[nH]c(=O)n1c32 ZINC000006488555 176330659 /nfs/dbraw/zinc/33/06/59/176330659.db2.gz ZUQIEUVZRRRGML-SSDOTTSWSA-N 0 0 203.245 1.406 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cscn1 ZINC000130279958 176345648 /nfs/dbraw/zinc/34/56/48/176345648.db2.gz FCAOTQBORYIJOV-HTQZYQBOSA-N 0 0 226.301 1.393 10 0 BDAERN C[C@@H]1CSc2nc3cncnc3n2C1 ZINC000196107467 176356444 /nfs/dbraw/zinc/35/64/44/176356444.db2.gz WNTSTUSEOYIURT-LURJTMIESA-N 0 0 206.274 1.568 10 0 BDAERN C[C@@H]1C[C@@H](O)[C@H](O)[C@@H](Sc2ccccc2)O1 ZINC000095921609 176382195 /nfs/dbraw/zinc/38/21/95/176382195.db2.gz CPLHPMJQEAMSCN-KXGXSXBTSA-N 0 0 240.324 1.635 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(Cl)nc1 ZINC000076075505 176401329 /nfs/dbraw/zinc/40/13/29/176401329.db2.gz LYIKXRXREXNXJT-APPZFPTMSA-N 0 0 239.706 1.943 10 0 BDAERN C[C@@H]1C[C@H](c2nc(-c3ncon3)no2)CCO1 ZINC000329589372 176430843 /nfs/dbraw/zinc/43/08/43/176430843.db2.gz NFFIIWRTQTTWBV-RNFRBKRXSA-N 0 0 236.231 1.402 10 0 BDAERN C[C@@H]1C[C@H]1Nc1ccc(S(C)(=O)=O)cc1 ZINC000052291564 176446868 /nfs/dbraw/zinc/44/68/68/176446868.db2.gz AWKNQAXQDTXFFF-LDYMZIIASA-N 0 0 225.313 1.910 10 0 BDAERN C[C@@H]1C[C@H]1NS(=O)(=O)c1ccc(F)cc1N ZINC000052271964 176446982 /nfs/dbraw/zinc/44/69/82/176446982.db2.gz XSZHFVHZYAHELW-HZGVNTEJSA-N 0 0 244.291 1.095 10 0 BDAERN C[C@@H]1C[C@H]2CN(C(=O)C3CC=CC3)C[C@H]2O1 ZINC000096045745 176449276 /nfs/dbraw/zinc/44/92/76/176449276.db2.gz DWHWENMWSJZMAI-ADEWGFFLSA-N 0 0 221.300 1.588 10 0 BDAERN C[C@H](c1cccs1)N1C(=O)[C@H](C)NC1=S ZINC000015569813 176457314 /nfs/dbraw/zinc/45/73/14/176457314.db2.gz LBROFFHIGDQCMA-NKWVEPMBSA-N 0 0 240.353 1.914 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1ccoc1Cl ZINC000296086793 176498125 /nfs/dbraw/zinc/49/81/25/176498125.db2.gz OWLPMGNYBNGVMW-APPZFPTMSA-N 0 0 243.690 1.918 10 0 BDAERN C[C@@H](Oc1ccc([C@H](C)[NH3+])cc1)C(=O)[O-] ZINC000043623783 176776952 /nfs/dbraw/zinc/77/69/52/176776952.db2.gz WARVNTYKNDAXDP-JGVFFNPUSA-N 0 0 209.245 1.558 10 0 BDAERN C[C@H](N)c1nn2c(nnc2C(C)(C)C)s1 ZINC000032015072 176781736 /nfs/dbraw/zinc/78/17/36/176781736.db2.gz LSYFXNBNUUCAQV-YFKPBYRVSA-N 0 0 225.321 1.503 10 0 BDAERN C[C@H](NC(=O)NC1CC1)c1cccc(N)c1 ZINC000054456729 176799824 /nfs/dbraw/zinc/79/98/24/176799824.db2.gz UORYMQNRRJFGII-QMMMGPOBSA-N 0 0 219.288 1.791 10 0 BDAERN C[C@H](NC(=O)c1ccc(C=O)[nH]1)[C@@H]1CCCO1 ZINC000175141894 176817416 /nfs/dbraw/zinc/81/74/16/176817416.db2.gz BNMGUZJXLCIEOS-KWQFWETISA-N 0 0 236.271 1.125 10 0 BDAERN C[C@H](Nc1cc(F)ccc1F)C(=O)N(C)C ZINC000058181575 176931917 /nfs/dbraw/zinc/93/19/17/176931917.db2.gz SRFDAEXXSQAUDE-ZETCQYMHSA-N 0 0 228.242 1.853 10 0 BDAERN C[C@H](O)C(=O)N1Cc2ccccc2N(C)C[C@H]1C ZINC000270776162 176943402 /nfs/dbraw/zinc/94/34/02/176943402.db2.gz IWMLBNCOIBKMFY-MNOVXSKESA-N 0 0 248.326 1.234 10 0 BDAERN 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/nfs/dbraw/zinc/50/38/77/582503877.db2.gz NODGVEOSEGRXIE-SSDOTTSWSA-N 0 0 229.301 1.928 10 0 BDAERN Cc1nc([C@@H](O)C(C)C)sc1C[NH3+] ZINC000757131197 582505864 /nfs/dbraw/zinc/50/58/64/582505864.db2.gz QQKYWBAPGTUYMR-QMMMGPOBSA-N 0 0 200.307 1.600 10 0 BDAERN CC(C)(C)n1nnc(Br)c1CO ZINC000757137765 582516691 /nfs/dbraw/zinc/51/66/91/582516691.db2.gz NCYSBMQRQDHIJB-UHFFFAOYSA-N 0 0 234.097 1.288 10 0 BDAERN c1coc([C@@H]2CCO[C@@]3(CCOC3)N2)c1 ZINC000757145344 582527347 /nfs/dbraw/zinc/52/73/47/582527347.db2.gz IEWJPXFQTRAGSA-GXSJLCMTSA-N 0 0 209.245 1.447 10 0 BDAERN C[C@@H]1C[C@@H]1c1cc2n(n1)C[C@@H](CCO)CN2 ZINC000235275233 582537353 /nfs/dbraw/zinc/53/73/53/582537353.db2.gz CFFRLZHANRSZGA-UTLUCORTSA-N 0 0 221.304 1.431 10 0 BDAERN O=Cc1ncccc1-n1ccnc1C1CC1 ZINC000757164165 582545882 /nfs/dbraw/zinc/54/58/82/582545882.db2.gz YEUYWWFHJXGNME-UHFFFAOYSA-N 0 0 213.240 1.957 10 0 BDAERN O=Cc1ncccc1-n1cnc(C2CC2)n1 ZINC000757164954 582546645 /nfs/dbraw/zinc/54/66/45/582546645.db2.gz HUBDUNUSBPAISS-UHFFFAOYSA-N 0 0 214.228 1.352 10 0 BDAERN Cc1ccoc1CSCCOCCO ZINC000757165326 582547062 /nfs/dbraw/zinc/54/70/62/582547062.db2.gz IEOQWCJQSQSJOM-UHFFFAOYSA-N 0 0 216.302 1.830 10 0 BDAERN C[C@H](C(=O)[O-])[C@](C)([NH3+])COCc1ccccc1 ZINC000757171632 582551244 /nfs/dbraw/zinc/55/12/44/582551244.db2.gz HCYVWBYUQDIUMZ-ZWNOBZJWSA-N 0 0 237.299 1.641 10 0 BDAERN Nc1[nH]c(=S)[nH]c(=O)c1-c1ccccc1F ZINC000757178770 582553578 /nfs/dbraw/zinc/55/35/78/582553578.db2.gz NACUQTCMKDODIC-UHFFFAOYSA-N 0 0 237.259 1.859 10 0 BDAERN Cc1c(F)cccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757186622 582554928 /nfs/dbraw/zinc/55/49/28/582554928.db2.gz AZVAVOAQFFYLDZ-ZJUUUORDSA-N 0 0 223.247 1.522 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1CCc1ccco1 ZINC000757191905 582556730 /nfs/dbraw/zinc/55/67/30/582556730.db2.gz LJUDISLFRRLWEE-SCZZXKLOSA-N 0 0 209.245 1.132 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@H]1CCc2ccccc2C1 ZINC000757193496 582557330 /nfs/dbraw/zinc/55/73/30/582557330.db2.gz RFEQCVLTXLNDQI-MELADBBJSA-N 0 0 245.322 1.712 10 0 BDAERN Cc1nc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c(C)s1 ZINC000757193464 582557500 /nfs/dbraw/zinc/55/75/00/582557500.db2.gz QKONGJWNFFCVSY-SFYZADRCSA-N 0 0 226.301 1.148 10 0 BDAERN COc1cccc(-n2cc(C(N)=O)c(C)n2)c1 ZINC000757195098 582558183 /nfs/dbraw/zinc/55/81/83/582558183.db2.gz CXXWLGGTKNKFRC-UHFFFAOYSA-N 0 0 231.255 1.288 10 0 BDAERN Cc1nc(C)c([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])s1 ZINC000757194239 582558230 /nfs/dbraw/zinc/55/82/30/582558230.db2.gz WWFDKFIRXSFHQK-YUMQZZPRSA-N 0 0 226.301 1.148 10 0 BDAERN O=Cc1ccc([C@@H]2CCC[NH2+][C@@H]2C(=O)[O-])s1 ZINC000757216904 582561382 /nfs/dbraw/zinc/56/13/82/582561382.db2.gz QQSJEEJUQWBPMW-WPRPVWTQSA-N 0 0 239.296 1.481 10 0 BDAERN CC(=O)c1cccc([C@@H]2CC[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757217844 582561410 /nfs/dbraw/zinc/56/14/10/582561410.db2.gz SQMLSHOQVXHVLZ-QWHCGFSZSA-N 0 0 247.294 1.667 10 0 BDAERN CC(=O)c1cccc([C@H]2C[NH2+]CC[C@H]2C(=O)[O-])c1 ZINC000757218645 582562675 /nfs/dbraw/zinc/56/26/75/582562675.db2.gz WPLDPGXGHNQKFZ-CHWSQXEVSA-N 0 0 247.294 1.667 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](c2cccc3cc[nH]c32)C1 ZINC000757220290 582563268 /nfs/dbraw/zinc/56/32/68/582563268.db2.gz YBBBNWVVCLBMDF-QWRGUYRKSA-N 0 0 244.294 1.946 10 0 BDAERN Cc1cc(N)nn1Cc1csc(C)n1 ZINC000300879193 582594898 /nfs/dbraw/zinc/59/48/98/582594898.db2.gz MKISWDRDNMNLFX-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN C[C@H]1CCNc2nc(N3CCCCC3)nn21 ZINC000235617630 582596052 /nfs/dbraw/zinc/59/60/52/582596052.db2.gz GJXHLUGKVQBSKP-VIFPVBQESA-N 0 0 221.308 1.645 10 0 BDAERN C[C@H]1C[C@@H](C(F)(F)F)n2ncc(N)c2N1 ZINC000235714356 582604870 /nfs/dbraw/zinc/60/48/70/582604870.db2.gz GULRTZUSZCHSEE-NJGYIYPDSA-N 0 0 220.198 1.773 10 0 BDAERN C[C@H]1CCn2nc(-c3ccccn3)nc2N1 ZINC000235714724 582605186 /nfs/dbraw/zinc/60/51/86/582605186.db2.gz CSOWFHFVVRXNFS-QMMMGPOBSA-N 0 0 215.260 1.544 10 0 BDAERN Cc1cnn2c1NCC[C@@H]2[C@@H]1CCOC1 ZINC000235970866 582633139 /nfs/dbraw/zinc/63/31/39/582633139.db2.gz QPVDQKHSDAUNCY-NXEZZACHSA-N 0 0 207.277 1.585 10 0 BDAERN Cc1cnn2c1NCC[C@@H]2c1ccncc1 ZINC000235971137 582633274 /nfs/dbraw/zinc/63/32/74/582633274.db2.gz IFYMTXYTKRQQKF-LLVKDONJSA-N 0 0 214.272 1.992 10 0 BDAERN Cc1cnn2c1NCC[C@H]2c1ccncc1 ZINC000235971477 582633420 /nfs/dbraw/zinc/63/34/20/582633420.db2.gz IFYMTXYTKRQQKF-NSHDSACASA-N 0 0 214.272 1.992 10 0 BDAERN CO[C@@]1(C)CCN(c2ccc(C=O)o2)C1 ZINC000306569932 582652696 /nfs/dbraw/zinc/65/26/96/582652696.db2.gz MADPPAQEJPBYED-NSHDSACASA-N 0 0 209.245 1.707 10 0 BDAERN Nc1cnn2c1NCC[C@@H]2C(F)(F)F ZINC000236340982 582653408 /nfs/dbraw/zinc/65/34/08/582653408.db2.gz QQAKKPXDHUKBMU-RXMQYKEDSA-N 0 0 206.171 1.384 10 0 BDAERN OCCCc1cnn2c1NC[C@@H]1CCC[C@H]12 ZINC000236488143 582656171 /nfs/dbraw/zinc/65/61/71/582656171.db2.gz ZPZLXCOJWCWUPO-GXSJLCMTSA-N 0 0 221.304 1.575 10 0 BDAERN OCc1nc2n(n1)[C@@H](c1ccsc1)CCN2 ZINC000236526098 582658693 /nfs/dbraw/zinc/65/86/93/582658693.db2.gz WNKQYBOFYATGKY-MRVPVSSYSA-N 0 0 236.300 1.237 10 0 BDAERN COC(=O)c1nn(C2CC2)c(N)c1C(F)(F)F ZINC000258005613 582688245 /nfs/dbraw/zinc/68/82/45/582688245.db2.gz QDPCCMDQORRDEA-UHFFFAOYSA-N 0 0 249.192 1.606 10 0 BDAERN CCCC(=O)[C@@H](CC(=O)C(F)F)C(=O)OC ZINC000725248214 582739169 /nfs/dbraw/zinc/73/91/69/582739169.db2.gz OIMPNDLLGQPGBC-ZCFIWIBFSA-N 0 0 236.214 1.369 10 0 BDAERN C[C@@H](Cn1cc(N)nn1)c1ccccc1 ZINC000384884415 582754441 /nfs/dbraw/zinc/75/44/41/582754441.db2.gz KLYPISAZIVHQIE-VIFPVBQESA-N 0 0 202.261 1.664 10 0 BDAERN COC(=O)c1nn(C)c(N)c1C(C)(C)C ZINC000259535799 582840509 /nfs/dbraw/zinc/84/05/09/582840509.db2.gz SPPKGUZWGXHOSQ-UHFFFAOYSA-N 0 0 211.265 1.086 10 0 BDAERN COC(=O)c1nnn(C)c1C1CCCC1 ZINC000259680553 582862261 /nfs/dbraw/zinc/86/22/61/582862261.db2.gz BFBGMLFLXYEGNI-UHFFFAOYSA-N 0 0 209.249 1.259 10 0 BDAERN Nc1nn(C[C@H]2CCC[C@@H](O)C2)cc1Cl ZINC000389709028 582881674 /nfs/dbraw/zinc/88/16/74/582881674.db2.gz LUFNTUMKQPNMCT-JGVFFNPUSA-N 0 0 229.711 1.500 10 0 BDAERN CC1(C)CCC(C(=O)[O-])([NH+]2CCNCC2)CC1 ZINC000079656650 582900476 /nfs/dbraw/zinc/90/04/76/582900476.db2.gz NQCPRZDAWYIXLW-UHFFFAOYSA-N 0 0 240.347 1.315 10 0 BDAERN CCc1cc(N[C@@H]2CCC(=O)N[C@H]2C)ncn1 ZINC000393092789 582910929 /nfs/dbraw/zinc/91/09/29/582910929.db2.gz MDQWYZAZYLTSEW-WCBMZHEXSA-N 0 0 234.303 1.118 10 0 BDAERN Cn1nc(C[C@H](O)c2cn[nH]c2)cc1Cl ZINC000706121999 582957996 /nfs/dbraw/zinc/95/79/96/582957996.db2.gz NTZZPQBCHPWNPF-QMMMGPOBSA-N 0 0 226.667 1.073 10 0 BDAERN Cc1nn(Cc2cc(Cl)n(C)n2)cc1N ZINC000706188661 582958661 /nfs/dbraw/zinc/95/86/61/582958661.db2.gz LDLCYVIVLJFDIV-UHFFFAOYSA-N 0 0 225.683 1.209 10 0 BDAERN CCOC(=O)c1noc([C@H]2C[C@H]2CC)n1 ZINC000395815951 583069057 /nfs/dbraw/zinc/06/90/57/583069057.db2.gz MPHXWCPBUQPBHI-RQJHMYQMSA-N 0 0 210.233 1.760 10 0 BDAERN CC[C@H](Cn1cc(Br)c(N)n1)OC ZINC000397116740 583097310 /nfs/dbraw/zinc/09/73/10/583097310.db2.gz VVEWJNNSXYRODM-ZCFIWIBFSA-N 0 0 248.124 1.483 10 0 BDAERN COCCC(=O)C(C)=C(O)[C@@H]1CC1(C)C ZINC000397610953 583103048 /nfs/dbraw/zinc/10/30/48/583103048.db2.gz PEQLULSISXILFV-BDAKNGLRSA-N 0 0 212.289 1.843 10 0 BDAERN COCCC(=O)C(C)=C(O)[C@H]1CC1(C)C ZINC000397610954 583103150 /nfs/dbraw/zinc/10/31/50/583103150.db2.gz PEQLULSISXILFV-DTWKUNHWSA-N 0 0 212.289 1.843 10 0 BDAERN CCOCCC(=O)C=C(O)[C@H]1CC1(C)C ZINC000397676739 583105871 /nfs/dbraw/zinc/10/58/71/583105871.db2.gz KSXYCENGBBUVNB-SNVBAGLBSA-N 0 0 212.289 1.987 10 0 BDAERN CO[C@@H]1CCCN(C(=O)N2CCCCC2)C1 ZINC000219593047 583175119 /nfs/dbraw/zinc/17/51/19/583175119.db2.gz VBSINIKDNAUDJN-LLVKDONJSA-N 0 0 226.320 1.703 10 0 BDAERN COC[C@H](C)C(=O)N[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000245502705 583215279 /nfs/dbraw/zinc/21/52/79/583215279.db2.gz GONSYZTYBVCBCT-MMWGEVLESA-N 0 0 229.320 1.341 10 0 BDAERN COC(=O)[C@H]1CCCc2ccccc2N1 ZINC000213510463 583629633 /nfs/dbraw/zinc/62/96/33/583629633.db2.gz IIEIBNDZIZUEMC-LLVKDONJSA-N 0 0 205.257 1.976 10 0 BDAERN NS(=O)(=O)c1occc1-c1nccs1 ZINC000675053808 583928297 /nfs/dbraw/zinc/92/82/97/583928297.db2.gz LOGGOTSQVRPCET-UHFFFAOYSA-N 0 0 230.270 1.051 10 0 BDAERN COC[C@@H](C)C(=O)NCC(C)(C)n1cccn1 ZINC000898919524 584165732 /nfs/dbraw/zinc/16/57/32/584165732.db2.gz BSUXYCPRTUDVFH-SNVBAGLBSA-N 0 0 239.319 1.017 10 0 BDAERN CC[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1CCCO ZINC000901226073 584412255 /nfs/dbraw/zinc/41/22/55/584412255.db2.gz XAQCIKAYRILBIL-SRVKXCTJSA-N 0 0 243.347 1.157 10 0 BDAERN CCCCOCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000103331278 585098206 /nfs/dbraw/zinc/09/82/06/585098206.db2.gz JERJHHYZBJSMFD-NXEZZACHSA-N 0 0 244.287 1.155 10 0 BDAERN COC[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000103428567 585102413 /nfs/dbraw/zinc/10/24/13/585102413.db2.gz MBEJYROUSGXGKC-ZETCQYMHSA-N 0 0 249.270 1.077 10 0 BDAERN C/C=C\C(=O)N1CC[C@H](Oc2ccccn2)C1 ZINC000763737739 585453474 /nfs/dbraw/zinc/45/34/74/585453474.db2.gz HTYVBJZFIHXBKS-SROOVFNMSA-N 0 0 232.283 1.637 10 0 BDAERN COCCCCOC(=O)[C@H](C)COC ZINC000103651169 586265399 /nfs/dbraw/zinc/26/53/99/586265399.db2.gz DIORIXLDTAGPQH-SECBINFHSA-N 0 0 204.266 1.239 10 0 BDAERN CC(C)(C)OC(=O)[C@H]1CCCn2cnnc21 ZINC000756957718 586421019 /nfs/dbraw/zinc/42/10/19/586421019.db2.gz KSOXGFJQLMIPLX-QMMMGPOBSA-N 0 0 223.276 1.497 10 0 BDAERN OCCOCCn1cc(NCCC2CC2)cn1 ZINC000757135024 586427223 /nfs/dbraw/zinc/42/72/23/586427223.db2.gz BLJYHLCXWIMZOY-UHFFFAOYSA-N 0 0 239.319 1.104 10 0 BDAERN C[C@]([NH3+])(CC(=O)[O-])[C@H]1CCCSC1 ZINC000757154168 586427897 /nfs/dbraw/zinc/42/78/97/586427897.db2.gz LSLQYJIJTCYGOI-CBAPKCEASA-N 0 0 203.307 1.322 10 0 BDAERN Cc1cc(CC(CO)CO)ccc1Cl ZINC000757144373 586428106 /nfs/dbraw/zinc/42/81/06/586428106.db2.gz JUOLWIJNJRQVNW-UHFFFAOYSA-N 0 0 214.692 1.792 10 0 BDAERN COC[C@@H](Cc1ccc(Cl)c(C)c1)NN ZINC000757161848 586431272 /nfs/dbraw/zinc/43/12/72/586431272.db2.gz XZZUOZJQULDLKW-SNVBAGLBSA-N 0 0 228.723 1.669 10 0 BDAERN Cc1ccc([C@H]2C[N@H+](C)C[C@@H]2C(=O)[O-])c(F)c1 ZINC000757182985 586433616 /nfs/dbraw/zinc/43/36/16/586433616.db2.gz ABLIEFYVBFIGMX-MNOVXSKESA-N 0 0 237.274 1.864 10 0 BDAERN CC[N@@H+]1C[C@H](C(=O)[O-])[C@@H](c2ccccc2O)C1 ZINC000757187594 586434677 /nfs/dbraw/zinc/43/46/77/586434677.db2.gz GUNKDGIJOLECQK-MNOVXSKESA-N 0 0 235.283 1.512 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cnc(Cl)s1 ZINC000757191163 586435390 /nfs/dbraw/zinc/43/53/90/586435390.db2.gz RZGVEYNRXACURE-CRCLSJGQSA-N 0 0 232.692 1.184 10 0 BDAERN COC(=O)[C@H](CO)C1C[C@@H](C)C[C@H](C)C1 ZINC000757193001 586436005 /nfs/dbraw/zinc/43/60/05/586436005.db2.gz XWEUVSSMLDZKBX-ATZCPNFKSA-N 0 0 214.305 1.840 10 0 BDAERN COC(=O)[C@@H](CO)C1CCC(C)CC1 ZINC000757192742 586436109 /nfs/dbraw/zinc/43/61/09/586436109.db2.gz RYPIVCFAAIKBNN-RTBKNWGFSA-N 0 0 200.278 1.594 10 0 BDAERN Cc1nn([C@@H](C)C(C)(C)C)cc1C(N)=O ZINC000757194969 586436283 /nfs/dbraw/zinc/43/62/83/586436283.db2.gz CLHNZKGKATXKTA-QMMMGPOBSA-N 0 0 209.293 1.898 10 0 BDAERN CC(C)[N@H+]1C[C@@H](c2ccc(O)cc2)[C@H](C(=O)[O-])C1 ZINC000757193294 586436505 /nfs/dbraw/zinc/43/65/05/586436505.db2.gz RZWGAABATSYKJE-QWHCGFSZSA-N 0 0 249.310 1.901 10 0 BDAERN CC(=O)c1ccc([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)cc1 ZINC000757209105 586438489 /nfs/dbraw/zinc/43/84/89/586438489.db2.gz BWSDBFHTOINLCL-CHWSQXEVSA-N 0 0 247.294 1.667 10 0 BDAERN O=Cc1cccc([C@H]2CC[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757214943 586440233 /nfs/dbraw/zinc/44/02/33/586440233.db2.gz MRXMHHGAVOYKDW-VXGBXAGGSA-N 0 0 233.267 1.277 10 0 BDAERN O=Cc1ccc([C@@H]2CCC[C@@H](C(=O)[O-])[NH2+]2)s1 ZINC000757217783 586441509 /nfs/dbraw/zinc/44/15/09/586441509.db2.gz SHKQUTVIQNMFTP-IUCAKERBSA-N 0 0 239.296 1.828 10 0 BDAERN CC(=O)c1ccc([C@@H]2CC[C@H](C(=O)[O-])[NH2+]C2)cc1 ZINC000757219937 586442352 /nfs/dbraw/zinc/44/23/52/586442352.db2.gz ZLSJMIGCFHLJPX-CHWSQXEVSA-N 0 0 247.294 1.809 10 0 BDAERN Cc1sc([C@H]2CC[NH2+]C[C@H]2N)cc1C(=O)[O-] ZINC000757229937 586443130 /nfs/dbraw/zinc/44/31/30/586443130.db2.gz FJMHPBFBOMTJLJ-IONNQARKSA-N 0 0 240.328 1.159 10 0 BDAERN CCn1cc([C@@H]2C[C@@H](C(=O)[O-])CC[NH2+]2)cn1 ZINC000757239648 586444328 /nfs/dbraw/zinc/44/43/28/586444328.db2.gz VHCHMEGIMQFFSN-WPRPVWTQSA-N 0 0 223.276 1.028 10 0 BDAERN CN(C)c1nc([C@H]2CCOC2)nc2[nH]ccc21 ZINC000757564881 586461167 /nfs/dbraw/zinc/46/11/67/586461167.db2.gz GUTKYAYLCYISND-QMMMGPOBSA-N 0 0 232.287 1.528 10 0 BDAERN COC[C@H](C)n1nnc2c1ncnc2Cl ZINC000757564784 586461202 /nfs/dbraw/zinc/46/12/02/586461202.db2.gz FRRQVAAPPAHATG-YFKPBYRVSA-N 0 0 227.655 1.082 10 0 BDAERN COCC[C@@H](C)n1nnc2c1nc[nH]c2=S ZINC000757566843 586461594 /nfs/dbraw/zinc/46/15/94/586461594.db2.gz GUFACYPEUPMKIB-ZCFIWIBFSA-N 0 0 239.304 1.108 10 0 BDAERN CN(C[C@@H]1CCCOC1)C(=O)N1CCCCC1 ZINC000107722915 588403018 /nfs/dbraw/zinc/40/30/18/588403018.db2.gz RCFXOBVOIMNACI-LBPRGKRZSA-N 0 0 240.347 1.951 10 0 BDAERN Cc1c(Cl)cnn1[C@@H](C)C[C@@](C)([NH3+])C(=O)[O-] ZINC000203550234 589245931 /nfs/dbraw/zinc/24/59/31/589245931.db2.gz HBQVOZIMUDZFKM-QUBYGPBYSA-N 0 0 245.710 1.598 10 0 BDAERN CCCNC(=S)N1CCS[C@@H](C)C1 ZINC000122470751 589592698 /nfs/dbraw/zinc/59/26/98/589592698.db2.gz ZJFDMXLFMZFNLT-QMMMGPOBSA-N 0 0 218.391 1.708 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)OCC2(C)COC2)O1 ZINC000123150703 589666209 /nfs/dbraw/zinc/66/62/09/589666209.db2.gz WBMKNFPKRACXEQ-BDAKNGLRSA-N 0 0 214.261 1.134 10 0 BDAERN CCOC(=O)NCCCC(=O)N[C@H]1C[C@@H]1C ZINC000123359054 589691028 /nfs/dbraw/zinc/69/10/28/589691028.db2.gz VUSAXUJBTMQTLA-IUCAKERBSA-N 0 0 228.292 1.037 10 0 BDAERN C[C@H]1CC[C@H](C(=O)O[C@H]2C(=O)OCC2(C)C)O1 ZINC000124222093 589965568 /nfs/dbraw/zinc/96/55/68/589965568.db2.gz APAGIMSDOXTIOB-YIZRAAEISA-N 0 0 242.271 1.049 10 0 BDAERN O=Cc1c(Cl)cccc1-n1cncn1 ZINC000020079197 590070906 /nfs/dbraw/zinc/07/09/06/590070906.db2.gz QMSHEQQQQKVKCV-UHFFFAOYSA-N 0 0 207.620 1.733 10 0 BDAERN Cc1noc([C@H](C)OC(=O)[C@H]2CC[C@H](C)O2)n1 ZINC000124820165 590091192 /nfs/dbraw/zinc/09/11/92/590091192.db2.gz PETLOUNSZRNLBO-ACLDMZEESA-N 0 0 240.259 1.550 10 0 BDAERN 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1.349 10 0 BDAERN CC(C)[C@H]([NH2+]Cc1cncc(Cl)c1)C(=O)[O-] ZINC000702656476 954905241 /nfs/dbraw/zinc/90/52/41/954905241.db2.gz JKGSDEPLNNOBRD-JTQLQIEISA-N 0 0 242.706 1.934 10 0 BDAERN COC1CC(C[NH2+][C@@H](CC(C)C)C(=O)[O-])C1 ZINC000703387170 954912676 /nfs/dbraw/zinc/91/26/76/954912676.db2.gz MEJHXAGBPLPPBE-ILDUYXDCSA-N 0 0 229.320 1.500 10 0 BDAERN C[N@@H+](Cc1cccc(C(=O)[O-])c1)C[C@H]1C[C@@H](O)C1 ZINC000703785644 954917402 /nfs/dbraw/zinc/91/74/02/954917402.db2.gz JCVUVDREKWWYDC-BJHJDKERSA-N 0 0 249.310 1.588 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@@H+]1C[C@@]2(C)CN(C)C[C@@]2(C)C1 ZINC000705677723 954938803 /nfs/dbraw/zinc/93/88/03/954938803.db2.gz FLZPUOHXQTVTSW-WCFLWFBJSA-N 0 0 240.347 1.123 10 0 BDAERN Cn1ncc(C(=O)[O-])c1C[NH2+][C@@H]1CCCC12CC2 ZINC000706519824 954951331 /nfs/dbraw/zinc/95/13/31/954951331.db2.gz FVEIDYXGGLNKLD-LLVKDONJSA-N 0 0 249.314 1.541 10 0 BDAERN Cn1ncc(C(=O)[O-])c1C[N@@H+]1CCC12CCCC2 ZINC000707352218 954966516 /nfs/dbraw/zinc/96/65/16/954966516.db2.gz PWGFRXXNDOYAHY-UHFFFAOYSA-N 0 0 249.314 1.637 10 0 BDAERN CC[N@H+](C[C@@H]1CCCC[C@H]1O)[C@@H](C)C(=O)[O-] ZINC000707903210 954977808 /nfs/dbraw/zinc/97/78/08/954977808.db2.gz JVSYOTWFTQENPB-GARJFASQSA-N 0 0 229.320 1.333 10 0 BDAERN CC(C)(C)[C@H]1C[N@H+](CCCCC(=O)[O-])CCO1 ZINC000708900775 955006352 /nfs/dbraw/zinc/00/63/52/955006352.db2.gz KGMLRGFDGUICGO-LLVKDONJSA-N 0 0 243.347 1.988 10 0 BDAERN C[C@H](CC(=O)[O-])[NH2+][C@@H](C1CCC1)[C@@H]1CCOC1 ZINC000711866546 955063031 /nfs/dbraw/zinc/06/30/31/955063031.db2.gz WKUYNNZFFCYJQT-XWIASGKRSA-N 0 0 241.331 1.644 10 0 BDAERN CC(C)([NH2+]C[C@H]1CCC2(CCC2)O1)C(=O)[O-] ZINC000712406075 955063704 /nfs/dbraw/zinc/06/37/04/955063704.db2.gz IHFUCSDPSMEKKK-SECBINFHSA-N 0 0 227.304 1.541 10 0 BDAERN Cc1c[nH]nc1C[N@H+]1C[C@@H](C(=O)[O-])CC[C@@H]1C ZINC000715423801 955111663 /nfs/dbraw/zinc/11/16/63/955111663.db2.gz HTXIOOIAZFEUCU-UWVGGRQHSA-N 0 0 237.303 1.403 10 0 BDAERN O=C([O-])C1CCC([NH2+][C@H]2CC23CC3)CC1 ZINC000715262154 955111748 /nfs/dbraw/zinc/11/17/48/955111748.db2.gz QBWGAKKIFGQJBL-RTBKNWGFSA-N 0 0 209.289 1.772 10 0 BDAERN CC[C@@H]([NH2+][C@@H](C)c1ccns1)C(=O)[O-] ZINC000715966234 955124831 /nfs/dbraw/zinc/12/48/31/955124831.db2.gz JLZBOHAEVCPTNN-NKWVEPMBSA-N 0 0 214.290 1.657 10 0 BDAERN CC(C)([NH2+]C[C@H]1CCC2(CCC2)CO1)C(=O)[O-] ZINC000716292326 955130395 /nfs/dbraw/zinc/13/03/95/955130395.db2.gz YHGDACFWNHIQMQ-SNVBAGLBSA-N 0 0 241.331 1.789 10 0 BDAERN CO[C@@H]1CCC[C@@H]([NH2+][C@@H](C)CC(=O)[O-])CC1 ZINC000718375057 955157676 /nfs/dbraw/zinc/15/76/76/955157676.db2.gz RMDQUBMRTTYVDS-HBNTYKKESA-N 0 0 229.320 1.787 10 0 BDAERN CCC[N@H+](CC(=O)[O-])Cc1cnc2n1CCC2 ZINC000719116537 955163192 /nfs/dbraw/zinc/16/31/92/955163192.db2.gz NCBZJNUTBDJWSP-UHFFFAOYSA-N 0 0 237.303 1.126 10 0 BDAERN C[N@H+](CCCCC(=O)[O-])CC(C)(C)CO ZINC000719380800 955166695 /nfs/dbraw/zinc/16/66/95/955166695.db2.gz MDHIWHPKLLJQTC-UHFFFAOYSA-N 0 0 217.309 1.192 10 0 BDAERN Cc1cc(C[N@@H+]2CC[C@@](C)(C(=O)[O-])C2)c(C)nn1 ZINC000720551665 955179462 /nfs/dbraw/zinc/17/94/62/955179462.db2.gz GGGBCCSEEAGGMH-CYBMUJFWSA-N 0 0 249.314 1.390 10 0 BDAERN C[C@H](SCC[NH+]1CCC(C)CC1)C(=O)[O-] ZINC000723468566 955200845 /nfs/dbraw/zinc/20/08/45/955200845.db2.gz OJXXXVDXESBMQZ-JTQLQIEISA-N 0 0 231.361 1.925 10 0 BDAERN Cc1nc(C)c(C[N@@H+](CC(=O)[O-])CC2CC2)[nH]1 ZINC000724780459 955211117 /nfs/dbraw/zinc/21/11/17/955211117.db2.gz WEUIXAFCHTWMLL-UHFFFAOYSA-N 0 0 237.303 1.323 10 0 BDAERN CC[C@@H]([NH2+]Cc1cccc(C(=O)[O-])c1)[C@H](C)O ZINC000386929325 972092106 /nfs/dbraw/zinc/09/21/06/972092106.db2.gz RAWRYBVYJBDQLG-JOYOIKCWSA-N 0 0 237.299 1.634 10 0 BDAERN CC[C@@H]1C[C@H]1C[NH2+]Cc1ncc(C(=O)[O-])s1 ZINC000388034737 972153286 /nfs/dbraw/zinc/15/32/86/972153286.db2.gz QCNWVLTVUMXLGJ-SFYZADRCSA-N 0 0 240.328 1.977 10 0 BDAERN C[C@@H]1C[N@H+](Cc2ccsc2C(=O)[O-])C[C@@H]1O ZINC000388166095 972158409 /nfs/dbraw/zinc/15/84/09/972158409.db2.gz JNEADBVEXNZKKG-APPZFPTMSA-N 0 0 241.312 1.259 10 0 BDAERN CCC[NH2+]Cc1cc(C(=O)[O-])c(C)n1C ZINC000389318601 972218938 /nfs/dbraw/zinc/21/89/38/972218938.db2.gz GEVGPEMRGVDAFS-UHFFFAOYSA-N 0 0 210.277 1.531 10 0 BDAERN CC[C@@H]([NH2+]C[C@@H]1CCCC1(F)F)C(=O)[O-] ZINC000389996789 972260358 /nfs/dbraw/zinc/26/03/58/972260358.db2.gz ORHJYVKUBJUYDX-JGVFFNPUSA-N 0 0 221.247 1.875 10 0 BDAERN CC(C)(CC[NH2+]CCN1CC=CCC1)C(=O)[O-] ZINC000392192873 972424908 /nfs/dbraw/zinc/42/49/08/972424908.db2.gz OXJBLYAXFIPQPQ-UHFFFAOYSA-N 0 0 240.347 1.339 10 0 BDAERN C[C@H](CC(=O)[O-])[NH2+][C@@H](C)c1cccc(O)c1 ZINC000383923172 968118438 /nfs/dbraw/zinc/11/84/38/968118438.db2.gz HYULOGPLUDGSAP-BDAKNGLRSA-N 0 0 223.272 1.906 10 0 BDAERN C[C@@H]([NH2+]Cc1ccccc1C(=O)[O-])[C@H](C)O ZINC000386817621 968140828 /nfs/dbraw/zinc/14/08/28/968140828.db2.gz AJHKACYEYUCMLL-BDAKNGLRSA-N 0 0 223.272 1.244 10 0 BDAERN COC[C@H](C)[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000389448450 968165383 /nfs/dbraw/zinc/16/53/83/968165383.db2.gz QAOWEQQNUXSTEE-GUBZILKMSA-N 0 0 215.293 1.064 10 0 BDAERN CC(C)n1nccc1C[N@H+](C)CCCC(=O)[O-] ZINC000394579979 968217575 /nfs/dbraw/zinc/21/75/75/968217575.db2.gz YKLOOFIZYUPFSI-UHFFFAOYSA-N 0 0 239.319 1.761 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1Cc1cnn(C)c1 ZINC000397111312 968249023 /nfs/dbraw/zinc/24/90/23/968249023.db2.gz RVYJXMDMIDAFLB-MWLCHTKSSA-N 0 0 237.303 1.105 10 0 BDAERN CC[C@H]([NH2+][C@H](C)c1csnn1)C(=O)[O-] ZINC000398471324 968270115 /nfs/dbraw/zinc/27/01/15/968270115.db2.gz NQORMKGCMFRWIC-RITPCOANSA-N 0 0 215.278 1.052 10 0 BDAERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](CCc2ccncc2)C1 ZINC000398811206 968279014 /nfs/dbraw/zinc/27/90/14/968279014.db2.gz VRVUPHISXJJONU-DGCLKSJQSA-N 0 0 248.326 1.667 10 0 BDAERN Cc1cnc(C[N@@H+]2C[C@H](C)C[C@@H](C(=O)[O-])C2)nc1 ZINC000692550474 968915646 /nfs/dbraw/zinc/91/56/46/968915646.db2.gz VTUAMXOPAHPXKE-MWLCHTKSSA-N 0 0 249.314 1.328 10 0 BDAERN COC(C)(C)CC[N@@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000693488675 968936778 /nfs/dbraw/zinc/93/67/78/968936778.db2.gz HDXSAGXSHYNVGJ-MNOVXSKESA-N 0 0 243.347 1.844 10 0 BDAERN C[C@H](O)CCC[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000701414296 968986165 /nfs/dbraw/zinc/98/61/65/968986165.db2.gz VMZFDILFOPTDSY-JTQLQIEISA-N 0 0 231.336 1.580 10 0 BDAERN Cc1c[nH]nc1C[N@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000715437921 969080858 /nfs/dbraw/zinc/08/08/58/969080858.db2.gz HZSZZTHHWVJOSW-WPRPVWTQSA-N 0 0 237.303 1.261 10 0 BDAERN COC(C)(C)[C@H](C)[NH2+][C@H](C)CC(=O)[O-] ZINC000720095097 969108507 /nfs/dbraw/zinc/10/85/07/969108507.db2.gz DGEFWWCJFCQUSV-SFYZADRCSA-N 0 0 203.282 1.253 10 0 BDAERN Cc1conc1C[N@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C ZINC000720362351 969109896 /nfs/dbraw/zinc/10/98/96/969109896.db2.gz DEJZFKWOGODJSW-ZJUUUORDSA-N 0 0 238.287 1.668 10 0 BDAERN C[C@@H]1CN(C)C[C@@H]1[NH2+]CCC(C)(C)C(=O)[O-] ZINC000722234949 969118011 /nfs/dbraw/zinc/11/80/11/969118011.db2.gz WAZBIMJMAPZGCR-ZJUUUORDSA-N 0 0 228.336 1.027 10 0 BDAERN O=C([O-])c1cccc(C[NH2+][C@H]2CC23CC(O)C3)c1 ZINC000724954028 969128341 /nfs/dbraw/zinc/12/83/41/969128341.db2.gz XKYLQKZUMIWHCH-LXVYMNJGSA-N 0 0 247.294 1.388 10 0 BDAERN COC[C@](C)([NH2+]CCC1(OC)CCC1)C(=O)[O-] ZINC000392847725 972534047 /nfs/dbraw/zinc/53/40/47/972534047.db2.gz YZIKEVVGMFUOIU-NSHDSACASA-N 0 0 245.319 1.025 10 0 BDAERN CC[C@H]([NH2+]Cc1cccc(OC)n1)C(=O)[O-] ZINC000393789209 972640272 /nfs/dbraw/zinc/64/02/72/972640272.db2.gz KJDSQVCMDQACDT-VIFPVBQESA-N 0 0 224.260 1.043 10 0 BDAERN Cc1oc(C(=O)[O-])cc1C[NH2+][C@H](C)C(C)(C)O ZINC000394010080 972662841 /nfs/dbraw/zinc/66/28/41/972662841.db2.gz UVBHLZLGCZNUCQ-MRVPVSSYSA-N 0 0 241.287 1.535 10 0 BDAERN C[C@H](O)CCC[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395644645 972817113 /nfs/dbraw/zinc/81/71/13/972817113.db2.gz YOIVXPBENZMUHZ-DTWKUNHWSA-N 0 0 217.309 1.236 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@@H+]1CC[C@@H](O)CC(C)(C)C1 ZINC000395361813 972791893 /nfs/dbraw/zinc/79/18/93/972791893.db2.gz MACHGOOSDWWPSY-SDKXAQGSSA-N 0 0 241.331 1.500 10 0 BDAERN CC(C)(CC[N@@H+]1CC[C@@H](O)C1(C)C)C(=O)[O-] ZINC000395607518 972810577 /nfs/dbraw/zinc/81/05/77/972810577.db2.gz GZPUVFQAQQCGTM-SECBINFHSA-N 0 0 229.320 1.333 10 0 BDAERN CC(C)(C)[C@H]([NH2+]Cc1ccoc1)C(=O)[O-] ZINC000395663107 972818781 /nfs/dbraw/zinc/81/87/81/972818781.db2.gz DREUEHPHFVJLEC-SECBINFHSA-N 0 0 211.261 1.869 10 0 BDAERN C[C@@H](O)[C@@H](C)[NH2+]Cc1ccc(C(=O)[O-])s1 ZINC000395700268 972822073 /nfs/dbraw/zinc/82/20/73/972822073.db2.gz AHULDYIDMOLWQE-RNFRBKRXSA-N 0 0 229.301 1.305 10 0 BDAERN Cn1nccc1C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395717531 972824022 /nfs/dbraw/zinc/82/40/22/972824022.db2.gz QRXPACOXZCGRSZ-UHFFFAOYSA-N 0 0 225.292 1.011 10 0 BDAERN C[C@H](CO)[C@H](C)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395795235 972830948 /nfs/dbraw/zinc/83/09/48/972830948.db2.gz BDTCXGAWTYHQOV-BDAKNGLRSA-N 0 0 217.309 1.094 10 0 BDAERN C[C@@H](CO)[C@H](C)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395795245 972831006 /nfs/dbraw/zinc/83/10/06/972831006.db2.gz BDTCXGAWTYHQOV-IUCAKERBSA-N 0 0 217.309 1.094 10 0 BDAERN CC(C)[C@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395818348 972833625 /nfs/dbraw/zinc/83/36/25/972833625.db2.gz PVSQSQAJGCKUQA-VIFPVBQESA-N 0 0 217.309 1.094 10 0 BDAERN CC(C)[C@@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395818347 972834317 /nfs/dbraw/zinc/83/43/17/972834317.db2.gz PVSQSQAJGCKUQA-SECBINFHSA-N 0 0 217.309 1.094 10 0 BDAERN CCC(CC)(CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395953426 972842735 /nfs/dbraw/zinc/84/27/35/972842735.db2.gz HFSDOMILEBDPFP-UHFFFAOYSA-N 0 0 231.336 1.628 10 0 BDAERN CC(C)C[C@@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000396014446 972845938 /nfs/dbraw/zinc/84/59/38/972845938.db2.gz GNHFFOCADCSWLV-JTQLQIEISA-N 0 0 231.336 1.484 10 0 BDAERN CCC(CC)[C@H](O)C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000396031785 972847091 /nfs/dbraw/zinc/84/70/91/972847091.db2.gz MZPGTCCIVXEMSG-LLVKDONJSA-N 0 0 245.363 1.874 10 0 BDAERN CC(C)(CC[NH2+]C[C@@H]1CC[C@@H](O)C1)C(=O)[O-] ZINC000396039849 972847561 /nfs/dbraw/zinc/84/75/61/972847561.db2.gz RAYGQEZHJZRUDP-NXEZZACHSA-N 0 0 229.320 1.238 10 0 BDAERN CCCC[C@H]([NH2+]Cc1ccc(C)nn1)C(=O)[O-] ZINC000396707822 972933149 /nfs/dbraw/zinc/93/31/49/972933149.db2.gz PIOSQFVXQPBBOZ-NSHDSACASA-N 0 0 237.303 1.518 10 0 BDAERN O=C([O-])[C@H]1CCCCC[N@H+]1CCC1(O)CCC1 ZINC000396967989 972956815 /nfs/dbraw/zinc/95/68/15/972956815.db2.gz HCSCRZCHNUQFIC-LLVKDONJSA-N 0 0 241.331 1.621 10 0 BDAERN CCCC[C@H](C(=O)[O-])[N@H+](C)CCCCOC ZINC000397164486 972974190 /nfs/dbraw/zinc/97/41/90/972974190.db2.gz YOIFOJMGRBJQMZ-LLVKDONJSA-N 0 0 231.336 1.988 10 0 BDAERN CC[C@@H]([NH2+]CCSCC(C)C)C(=O)[O-] ZINC000397203325 972977726 /nfs/dbraw/zinc/97/77/26/972977726.db2.gz XSCGZZQOXIXBTC-SECBINFHSA-N 0 0 219.350 1.828 10 0 BDAERN CC(C)[C@]1(C)C[C@@H]1[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000397227512 972980737 /nfs/dbraw/zinc/98/07/37/972980737.db2.gz KBUSAWHLXSEEGO-NHCYSSNCSA-N 0 0 211.305 1.874 10 0 BDAERN Cc1cnccc1CC[NH2+][C@H](C(=O)[O-])C(C)C ZINC000397524450 973007944 /nfs/dbraw/zinc/00/79/44/973007944.db2.gz HGNHTRKLNGFAAO-LBPRGKRZSA-N 0 0 236.315 1.631 10 0 BDAERN O=C([O-])[C@@H]([NH2+][C@H]1CCCC1(F)F)C1CC1 ZINC000398010049 973051282 /nfs/dbraw/zinc/05/12/82/973051282.db2.gz BFBWUCCCAUSSEF-YUMQZZPRSA-N 0 0 219.231 1.627 10 0 BDAERN O=C([O-])c1cccc(C[NH2+]CCC2(O)CCC2)c1 ZINC000398145986 973075317 /nfs/dbraw/zinc/07/53/17/973075317.db2.gz YAVNUEAGBIRLMM-UHFFFAOYSA-N 0 0 249.310 1.780 10 0 BDAERN CC(C)(C)[C@H]([NH2+]CCOC(F)F)C(=O)[O-] ZINC000398297753 973106847 /nfs/dbraw/zinc/10/68/47/973106847.db2.gz FTNSILYGBVNOAD-ZCFIWIBFSA-N 0 0 225.235 1.315 10 0 BDAERN CCCC[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)C[C@H](CO)C1 ZINC000398616741 973158592 /nfs/dbraw/zinc/15/85/92/973158592.db2.gz IJKQDIXIUIAXFC-GRYCIOLGSA-N 0 0 243.347 1.580 10 0 BDAERN C[C@H]1CC[C@H](O)C[N@@H+]1Cc1occc1C(=O)[O-] ZINC000399197984 973201970 /nfs/dbraw/zinc/20/19/70/973201970.db2.gz DUKYUCAUJZIYFD-IUCAKERBSA-N 0 0 239.271 1.323 10 0 BDAERN C[C@H]1CC[C@H](O)C[N@@H+]1CCCCC(=O)[O-] ZINC000399196123 973202183 /nfs/dbraw/zinc/20/21/83/973202183.db2.gz DCXXHOPQWOCITE-UWVGGRQHSA-N 0 0 215.293 1.087 10 0 BDAERN COc1ccccc1C[NH+]1CC(C)(C(=O)[O-])C1 ZINC000399393439 973217919 /nfs/dbraw/zinc/21/79/19/973217919.db2.gz DOIMSKNIUCNPBB-UHFFFAOYSA-N 0 0 235.283 1.602 10 0 BDAERN C[C@@H]1COCCC[N@@H+]1Cc1cc(C(=O)[O-])co1 ZINC000399585975 973228501 /nfs/dbraw/zinc/22/85/01/973228501.db2.gz DIOZPFXNGOPKJR-SECBINFHSA-N 0 0 239.271 1.589 10 0 BDAERN COC1CCC([NH2+]C(C)(C)C(=O)[O-])CC1 ZINC000686318576 976104179 /nfs/dbraw/zinc/10/41/79/976104179.db2.gz CNRFABLSQVTZLQ-UHFFFAOYSA-N 0 0 215.293 1.397 10 0 BDAERN O=C([O-])CCC[N@@H+]1CCO[C@@H](C(F)F)CC1 ZINC000687563825 976149071 /nfs/dbraw/zinc/14/90/71/976149071.db2.gz HTVRAWKUNIYYJL-MRVPVSSYSA-N 0 0 237.246 1.207 10 0 BDAERN C/C(=C\C[N@@H+]1CCO[C@@H](C(F)F)CC1)C(=O)[O-] ZINC000687561979 976149470 /nfs/dbraw/zinc/14/94/70/976149470.db2.gz JWVPDFVQMRJCLX-YPNJUMGQSA-N 0 0 249.257 1.373 10 0 BDAERN C[NH+](C)C[C@@H]1CCN(c2cc(C(=O)[O-])ccn2)C1 ZINC000688519234 976182595 /nfs/dbraw/zinc/18/25/95/976182595.db2.gz IRLFFDIATFLEHF-JTQLQIEISA-N 0 0 249.314 1.168 10 0 BDAERN C/C(=C\C(=O)[O-])C[N@H+](C)CCc1nccs1 ZINC000688726678 976190738 /nfs/dbraw/zinc/19/07/38/976190738.db2.gz AJKSASHSLGJXKV-VQHVLOKHSA-N 0 0 240.328 1.648 10 0 BDAERN C[C@H](O)[C@H]1CCC[N@H+](CCC(C)(C)C(=O)[O-])C1 ZINC000689026073 976202457 /nfs/dbraw/zinc/20/24/57/976202457.db2.gz XPBMTRWVUYNNIC-QWRGUYRKSA-N 0 0 243.347 1.580 10 0 BDAERN C[C@H]([NH2+]Cc1csc(C(=O)[O-])c1)C(C)(C)O ZINC000689087697 976215238 /nfs/dbraw/zinc/21/52/38/976215238.db2.gz JBJLNIYNNPHSJG-ZETCQYMHSA-N 0 0 243.328 1.695 10 0 BDAERN CC[C@H]([NH2+]C[C@]1(C)CC1(F)F)C(=O)[O-] ZINC000689345478 976251316 /nfs/dbraw/zinc/25/13/16/976251316.db2.gz KFISAVYXRZAHAD-XPUUQOCRSA-N 0 0 207.220 1.485 10 0 BDAERN CC[N@H+](CCC(=O)[O-])Cc1cnc(C)n1C ZINC000689730859 976261195 /nfs/dbraw/zinc/26/11/95/976261195.db2.gz QICWYHMHZHUNCV-UHFFFAOYSA-N 0 0 225.292 1.025 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CCOCC1CC1 ZINC000690583362 976323600 /nfs/dbraw/zinc/32/36/00/976323600.db2.gz BEKSPXBZNWPRCK-ZYHUDNBSSA-N 0 0 241.331 1.598 10 0 BDAERN CC1(C)OCC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000693065565 976586755 /nfs/dbraw/zinc/58/67/55/976586755.db2.gz MZOCJFHYFZAGLS-ZJUUUORDSA-N 0 0 227.304 1.254 10 0 BDAERN Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1C[C@H]([NH3+])C1 ZINC000693621127 976647280 /nfs/dbraw/zinc/64/72/80/976647280.db2.gz SJEFVAOGQRZVTE-MGCOHNPYSA-N 0 0 248.282 1.369 10 0 BDAERN CO[C@@H](C)C[N@H+](C)C(C)(C)CC(=O)[O-] ZINC000694005388 976662518 /nfs/dbraw/zinc/66/25/18/976662518.db2.gz CMFPWFCFTYHRCL-QMMMGPOBSA-N 0 0 203.282 1.206 10 0 BDAERN COc1cc(C[NH2+]C(C)(C)CC(=O)[O-])ccn1 ZINC000694076498 976666251 /nfs/dbraw/zinc/66/62/51/976666251.db2.gz YLYYNCGRCYLDOH-UHFFFAOYSA-N 0 0 238.287 1.433 10 0 BDAERN CCN1CC[N@@H+]([C@@H](CC(C)C)C(=O)[O-])C[C@H]1C ZINC000695100812 976777919 /nfs/dbraw/zinc/77/79/19/976777919.db2.gz YQCYWOMIZCQSKQ-NEPJUHHUSA-N 0 0 242.363 1.512 10 0 BDAERN O=C([O-])[C@@H]([NH2+]C1CC2(CCC2)C1)C1CC1 ZINC000697736656 976860542 /nfs/dbraw/zinc/86/05/42/976860542.db2.gz MNNSGCKUKYVHGL-JTQLQIEISA-N 0 0 209.289 1.772 10 0 BDAERN O=C([O-])c1sccc1C[NH2+]CC1CSC1 ZINC000698002750 976874243 /nfs/dbraw/zinc/87/42/43/976874243.db2.gz AHDATCBBNYFHSG-UHFFFAOYSA-N 0 0 243.353 1.899 10 0 BDAERN CC[C@@](C)([NH2+]CCc1c(C)noc1C)C(=O)[O-] ZINC000700771480 976971171 /nfs/dbraw/zinc/97/11/71/976971171.db2.gz DTHOMAIJBURQHF-GFCCVEGCSA-N 0 0 240.303 1.677 10 0 BDAERN CC[C@@H](CCO)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000701725620 977035343 /nfs/dbraw/zinc/03/53/43/977035343.db2.gz PJTYYLHGSZPIIX-VIFPVBQESA-N 0 0 243.328 1.697 10 0 BDAERN O=C([O-])[C@H]([NH2+]CC[C@@H]1CCSC1)C1CC1 ZINC000704906106 977265950 /nfs/dbraw/zinc/26/59/50/977265950.db2.gz GOQNOMOHYFPUGD-PSASIEDQSA-N 0 0 229.345 1.582 10 0 BDAERN CC[N@H+](CC(=O)[O-])Cc1cncc(Cl)c1 ZINC000705803803 977294359 /nfs/dbraw/zinc/29/43/59/977294359.db2.gz GTAMRTHJZAEDSQ-UHFFFAOYSA-N 0 0 228.679 1.642 10 0 BDAERN CC(C)[C@H]([NH2+]Cc1ccc(F)cn1)C(=O)[O-] ZINC000705863547 977298685 /nfs/dbraw/zinc/29/86/85/977298685.db2.gz ZTVDIRUDFDNBGO-JTQLQIEISA-N 0 0 226.251 1.420 10 0 BDAERN C[C@@H]1C[N@H+](Cc2cccc(C(=O)[O-])n2)[C@@H]1C ZINC000706912041 977367571 /nfs/dbraw/zinc/36/75/71/977367571.db2.gz CXEOCZBVLJOWKI-RKDXNWHRSA-N 0 0 220.272 1.620 10 0 BDAERN C[C@@H]1[C@@H](C)C[N@@H+]1Cc1cccc(C(=O)[O-])n1 ZINC000706912039 977367652 /nfs/dbraw/zinc/36/76/52/977367652.db2.gz CXEOCZBVLJOWKI-DTWKUNHWSA-N 0 0 220.272 1.620 10 0 BDAERN O=C([O-])c1cnoc1C[N@@H+]1C[C@H]2CCCC[C@H]21 ZINC000706937187 977369953 /nfs/dbraw/zinc/36/99/53/977369953.db2.gz UJEKBGBLXFNSHW-PSASIEDQSA-N 0 0 236.271 1.747 10 0 BDAERN O=C([O-])c1cnoc1C[N@@H+]1CCC[C@@H]1C1CC1 ZINC000707102640 977375357 /nfs/dbraw/zinc/37/53/57/977375357.db2.gz STXXJUZYAQJCEA-SNVBAGLBSA-N 0 0 236.271 1.747 10 0 BDAERN CC[C@]1(C)COCC[N@@H+]1C/C=C(\C)C(=O)[O-] ZINC000707173811 977377087 /nfs/dbraw/zinc/37/70/87/977377087.db2.gz VMCMJRBBZPWHRG-SBKJXLNCSA-N 0 0 227.304 1.518 10 0 BDAERN CS[C@@H]1CCCC[N@H+](C[C@@](C)(O)C(=O)[O-])C1 ZINC000707280552 977380404 /nfs/dbraw/zinc/38/04/04/977380404.db2.gz ZSJXFVZRVUTSRR-MWLCHTKSSA-N 0 0 247.360 1.040 10 0 BDAERN CCOC[C@H]1CC[N@H+](CC2(CC(=O)[O-])CC2)C1 ZINC000707514570 977397338 /nfs/dbraw/zinc/39/73/38/977397338.db2.gz BMITYXREZYVJHZ-NSHDSACASA-N 0 0 241.331 1.600 10 0 BDAERN CCC[C@@H](C[NH2+][C@@H](CC)C(=O)[O-])OCC ZINC000707827355 977402640 /nfs/dbraw/zinc/40/26/40/977402640.db2.gz RXXLQRAYPFLFCY-UWVGGRQHSA-N 0 0 217.309 1.644 10 0 BDAERN CCOC[C@H]1CC[N@H+](CCC(C)(C)C(=O)[O-])C1 ZINC000708264484 977419951 /nfs/dbraw/zinc/41/99/51/977419951.db2.gz RSOOBFUZWVLVJS-NSHDSACASA-N 0 0 243.347 1.846 10 0 BDAERN O=C([O-])C1(C[N@@H+]2CCC23CCOCC3)CC1 ZINC000708289511 977421428 /nfs/dbraw/zinc/42/14/28/977421428.db2.gz IVLQGULCEWJZMB-UHFFFAOYSA-N 0 0 225.288 1.106 10 0 BDAERN C[N@H+](Cc1occc1C(=O)[O-])[C@@H]1CCC[C@H]1O ZINC000708786386 977443173 /nfs/dbraw/zinc/44/31/73/977443173.db2.gz ZWKCDQDHTJUKSB-NXEZZACHSA-N 0 0 239.271 1.323 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708899503 977447105 /nfs/dbraw/zinc/44/71/05/977447105.db2.gz FOMSDZGUQQQZAM-BRNRAETOSA-N 0 0 241.331 1.764 10 0 BDAERN CC[C@@H]([NH2+]CCc1ccns1)C(=O)[O-] ZINC000709900837 977472627 /nfs/dbraw/zinc/47/26/27/977472627.db2.gz LEHDGKUIWSIIDO-MRVPVSSYSA-N 0 0 214.290 1.138 10 0 BDAERN C[C@H]1C[N@H+](CC2(O)CCCC2)C[C@]1(C)C(=O)[O-] ZINC000710222759 977495409 /nfs/dbraw/zinc/49/54/09/977495409.db2.gz GKMFSRCQHPIAJR-JQWIXIFHSA-N 0 0 241.331 1.334 10 0 BDAERN CN1CC[C@@H]1C[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000710254664 977497990 /nfs/dbraw/zinc/49/79/90/977497990.db2.gz HEOQGZFNHSVSQJ-NEPJUHHUSA-N 0 0 234.299 1.106 10 0 BDAERN CN1CC[C@@H]1C[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000710256244 977498227 /nfs/dbraw/zinc/49/82/27/977498227.db2.gz OTRMDZVKPBZERZ-GFCCVEGCSA-N 0 0 234.299 1.179 10 0 BDAERN C/C(=C/C[NH+]1CCC(O)(C(C)C)CC1)C(=O)[O-] ZINC000710571234 977513285 /nfs/dbraw/zinc/51/32/85/977513285.db2.gz RSBHQUQIQHFHCF-WCIBSUBMSA-N 0 0 241.331 1.500 10 0 BDAERN CCc1nc([C@@H]2CC[NH2+]C2)sc1C(=O)[O-] ZINC000710675161 977518464 /nfs/dbraw/zinc/51/84/64/977518464.db2.gz ZUZNLDFIGUOQBS-ZCFIWIBFSA-N 0 0 226.301 1.481 10 0 BDAERN CC[C@H](O)C[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC000711676955 977565937 /nfs/dbraw/zinc/56/59/37/977565937.db2.gz VZPIHSQUZMKFCT-UMNHJUIQSA-N 0 0 227.304 1.087 10 0 BDAERN O=C([O-])[C@]12CCC[C@H]1[N@H+](C[C@@H]1CCOC1)CC2 ZINC000711674121 977566341 /nfs/dbraw/zinc/56/63/41/977566341.db2.gz KKVVZPVHUPMWSB-LOWVWBTDSA-N 0 0 239.315 1.352 10 0 BDAERN COC(C[N@H+](C)[C@@H](CC(C)C)C(=O)[O-])OC ZINC000714610319 977676566 /nfs/dbraw/zinc/67/65/66/977676566.db2.gz MEWSSOWHCVZTLS-VIFPVBQESA-N 0 0 233.308 1.036 10 0 BDAERN CC1CC[NH+](C[C@H]2[C@@H](C(=O)[O-])C2(F)F)CC1 ZINC000714800565 977678647 /nfs/dbraw/zinc/67/86/47/977678647.db2.gz AXLDPAFKUNBRSD-IUCAKERBSA-N 0 0 233.258 1.684 10 0 BDAERN O=C([O-])[C@@H]1[C@H](CNc2ccccn2)C1(F)F ZINC000715235429 977701502 /nfs/dbraw/zinc/70/15/02/977701502.db2.gz LVPVNRZHXGHHAB-XPUUQOCRSA-N 0 0 228.198 1.459 10 0 BDAERN O=C([O-])[C@@H]1[C@@H](C[NH2+]CCC2CC2)C1(F)F ZINC000715244634 977704534 /nfs/dbraw/zinc/70/45/34/977704534.db2.gz HRAVCYGVEOCALB-SFYZADRCSA-N 0 0 219.231 1.342 10 0 BDAERN CCC[C@H](C)[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715251011 977707689 /nfs/dbraw/zinc/70/76/89/977707689.db2.gz YMZXKJYFIJWUOV-XLPZGREQSA-N 0 0 221.247 1.731 10 0 BDAERN CC[C@H](C)CC[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715329850 977743655 /nfs/dbraw/zinc/74/36/55/977743655.db2.gz ZRAWKDBZCQJAPW-CIUDSAMLSA-N 0 0 235.274 1.978 10 0 BDAERN CC(C)(C)CC[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715370693 977752248 /nfs/dbraw/zinc/75/22/48/977752248.db2.gz NTJYKVIVGRSHSG-YUMQZZPRSA-N 0 0 235.274 1.978 10 0 BDAERN CC(C)=CC[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715618481 977774644 /nfs/dbraw/zinc/77/46/44/977774644.db2.gz BFZNDHSRYFZDGL-YUMQZZPRSA-N 0 0 219.231 1.508 10 0 BDAERN CCC(CC)[NH2+]C[C@H]1CCO[C@H]1C(=O)[O-] ZINC000716165363 977808595 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/nfs/dbraw/zinc/27/10/71/187271071.db2.gz PCNYLTFQLQXGNS-NSHDSACASA-N 0 0 248.326 1.634 10 0 BDAERN CS(=O)(=O)c1ccc(O)c2ncccc12 ZINC000207184999 343717102 /nfs/dbraw/zinc/71/71/02/343717102.db2.gz GJHAIKSCHCJHTA-UHFFFAOYSA-N 0 0 223.253 1.344 10 0 BDAERN CNc1ncccc1Cn1nc(C)nc1C ZINC000052733855 187271169 /nfs/dbraw/zinc/27/11/69/187271169.db2.gz MZEXEGDXBNECPD-UHFFFAOYSA-N 0 0 217.276 1.380 10 0 BDAERN C[C@H]1CN(c2nc(Cl)nc(Cl)n2)CCO1 ZINC000061518119 343725678 /nfs/dbraw/zinc/72/56/78/343725678.db2.gz JGVDSIDUPKAVLJ-YFKPBYRVSA-N 0 0 249.101 1.404 10 0 BDAERN CN(c1ncccc1N)[C@@H]1CCSC1 ZINC000037174410 343778487 /nfs/dbraw/zinc/77/84/87/343778487.db2.gz SXOUVCDIFUHPFV-MRVPVSSYSA-N 0 0 209.318 1.606 10 0 BDAERN CCCn1cnnc1-c1sccc1N ZINC000054497983 187272202 /nfs/dbraw/zinc/27/22/02/187272202.db2.gz VHQATKCUYKSBFB-UHFFFAOYSA-N 0 0 208.290 1.999 10 0 BDAERN C[C@@H](CO)Sc1nc(N)c(F)cc1F ZINC000235122747 343749654 /nfs/dbraw/zinc/74/96/54/343749654.db2.gz RNJHPVNYXCAFFM-BYPYZUCNSA-N 0 0 220.244 1.415 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N2CCC3(CCC3)C2)O1 ZINC000128205139 343764684 /nfs/dbraw/zinc/76/46/84/343764684.db2.gz CFXXCBMPOJTYIC-MNOVXSKESA-N 0 0 223.316 1.957 10 0 BDAERN Clc1ccc2nnc([C@H]3CCOC3)n2n1 ZINC000048628228 343781789 /nfs/dbraw/zinc/78/17/89/343781789.db2.gz QWUUJCRUPNRPBE-LURJTMIESA-N 0 0 224.651 1.282 10 0 BDAERN Clc1nsnc1N1CCSCC1 ZINC000037372192 343782613 /nfs/dbraw/zinc/78/26/13/343782613.db2.gz QMLPYAPOUIICGI-UHFFFAOYSA-N 0 0 221.738 1.745 10 0 BDAERN CCOC1(c2nsc(N)n2)CCCC1 ZINC000159232484 349862510 /nfs/dbraw/zinc/86/25/10/349862510.db2.gz MVHGWEARHAQKOL-UHFFFAOYSA-N 0 0 213.306 1.926 10 0 BDAERN COC(=O)c1cn(-c2ccc(F)cc2)nn1 ZINC000040872080 343783965 /nfs/dbraw/zinc/78/39/65/343783965.db2.gz KQUCFEYHCAKTNH-UHFFFAOYSA-N 0 0 221.191 1.193 10 0 BDAERN COC(=O)c1cn(-c2cccc(F)c2)nn1 ZINC000040872036 343784071 /nfs/dbraw/zinc/78/40/71/343784071.db2.gz AQHYBSNFAVDTFI-UHFFFAOYSA-N 0 0 221.191 1.193 10 0 BDAERN O=C(c1cnn(C[C@@H]2CCCO2)c1)C(F)(F)F ZINC000111362409 343786211 /nfs/dbraw/zinc/78/62/11/343786211.db2.gz VTASPAJHJCMFMS-QMMMGPOBSA-N 0 0 248.204 1.807 10 0 BDAERN C[C@@H]1CN(c2ccccc2N)CC[C@@H]1O ZINC000126752472 343786826 /nfs/dbraw/zinc/78/68/26/343786826.db2.gz GTKLBLFFMRNALZ-SKDRFNHKSA-N 0 0 206.289 1.476 10 0 BDAERN CC(=O)c1cnn(CC2CCOCC2)c1 ZINC000054716111 343789271 /nfs/dbraw/zinc/78/92/71/343789271.db2.gz ZTLPVQKPZWLFBS-UHFFFAOYSA-N 0 0 208.261 1.512 10 0 BDAERN N[C@@H]1CN(Cc2ccccc2)CC1(F)F ZINC000214910707 343792688 /nfs/dbraw/zinc/79/26/88/343792688.db2.gz YHCYPHHQYXAKKZ-SNVBAGLBSA-N 0 0 212.243 1.465 10 0 BDAERN Nc1ccc(N2CCC(CCO)CC2)nc1 ZINC000224466240 343793172 /nfs/dbraw/zinc/79/31/72/343793172.db2.gz CMDQRGDAYPHJDI-UHFFFAOYSA-N 0 0 221.304 1.263 10 0 BDAERN O=C([O-])c1nc([C@@H]2CC[NH2+]C2)n2ccccc12 ZINC000222429628 343793187 /nfs/dbraw/zinc/79/31/87/343793187.db2.gz TYBRLCDOWLXACF-MRVPVSSYSA-N 0 0 231.255 1.109 10 0 BDAERN COC(=O)c1c[nH]c(-c2ccc(C)o2)n1 ZINC000051171015 346975763 /nfs/dbraw/zinc/97/57/63/346975763.db2.gz 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Nc1ccccc1N1C[C@@H]2CCC[C@@]2(CO)C1 ZINC000409426604 343798591 /nfs/dbraw/zinc/79/85/91/343798591.db2.gz CMQGOQRKBNFPJB-FZMZJTMJSA-N 0 0 232.327 1.868 10 0 BDAERN COC(CN(C)c1ccnc(Cl)c1)OC ZINC000409428321 343803232 /nfs/dbraw/zinc/80/32/32/343803232.db2.gz MMPIOEXDJLRLSE-UHFFFAOYSA-N 0 0 230.695 1.790 10 0 BDAERN O=Cc1cncn1Cc1ccc2c(c1)OCO2 ZINC000409422886 343814243 /nfs/dbraw/zinc/81/42/43/343814243.db2.gz LQYVEHYVJBXEMQ-UHFFFAOYSA-N 0 0 230.223 1.473 10 0 BDAERN CCCn1cccc1-c1noc([C@@H](C)N)n1 ZINC000409423311 343815315 /nfs/dbraw/zinc/81/53/15/343815315.db2.gz PSYWYVDFRIMXRY-MRVPVSSYSA-N 0 0 220.276 1.968 10 0 BDAERN O=C1NC2(CCC2)N=C1c1ccccc1 ZINC000409423918 343816727 /nfs/dbraw/zinc/81/67/27/343816727.db2.gz VYBBCUFLXONGJP-UHFFFAOYSA-N 0 0 200.241 1.486 10 0 BDAERN O=C([O-])C1CCC([N@@H+]2CC[C@@H](CF)C2)CC1 ZINC000409424871 343817646 /nfs/dbraw/zinc/81/76/46/343817646.db2.gz DHPNEVXGMQHSSC-WHXUTIOJSA-N 0 0 229.295 1.921 10 0 BDAERN OCc1cn(C/C=C/c2ccccc2)nn1 ZINC000409424877 343817752 /nfs/dbraw/zinc/81/77/52/343817752.db2.gz ZIKMXMKAENHFAY-QPJJXVBHSA-N 0 0 215.256 1.484 10 0 BDAERN Nc1ccc(N2C[C@@H]3CCC[C@]3(CO)C2)nc1 ZINC000409425324 343818656 /nfs/dbraw/zinc/81/86/56/343818656.db2.gz AHYBBFVURLRRPO-GXFFZTMASA-N 0 0 233.315 1.263 10 0 BDAERN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(C)(F)F)C1 ZINC000409425182 343818751 /nfs/dbraw/zinc/81/87/51/343818751.db2.gz FJMRHNKOWXNUFF-SFYZADRCSA-N 0 0 221.247 1.827 10 0 BDAERN CCOC[C@@H]1CCC[N@@H+]1[C@H](CC)C(=O)[O-] ZINC000409425396 343819311 /nfs/dbraw/zinc/81/93/11/343819311.db2.gz FQNOBEHQGVSQLP-VHSXEESVSA-N 0 0 215.293 1.351 10 0 BDAERN COC(=O)[C@@H]1CCN(c2nccnc2Cl)C1 ZINC000409425775 343820387 /nfs/dbraw/zinc/82/03/87/343820387.db2.gz BKBGUVDYYDGHIF-SSDOTTSWSA-N 0 0 241.678 1.129 10 0 BDAERN COC(=O)[C@H]1CCN(c2nccnc2Cl)C1 ZINC000409425780 343820399 /nfs/dbraw/zinc/82/03/99/343820399.db2.gz BKBGUVDYYDGHIF-ZETCQYMHSA-N 0 0 241.678 1.129 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](COC)C2(CCC2)C1 ZINC000409426272 343821937 /nfs/dbraw/zinc/82/19/37/343821937.db2.gz BWPNLNORCRBZOK-WDEREUQCSA-N 0 0 241.331 1.598 10 0 BDAERN COC[C@H]1CN(c2nccnc2Cl)C[C@@H]1C ZINC000409431602 343824229 /nfs/dbraw/zinc/82/42/29/343824229.db2.gz SQPURBQWQKRSBS-DTWKUNHWSA-N 0 0 241.722 1.849 10 0 BDAERN O=c1ccc(N2Cc3ccccc3C2)n[nH]1 ZINC000409431958 343824510 /nfs/dbraw/zinc/82/45/10/343824510.db2.gz SAOGSUJBJWQFGI-UHFFFAOYSA-N 0 0 213.240 1.702 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CCOC[C@H]2CCCC[C@@H]21 ZINC000409432378 343826154 /nfs/dbraw/zinc/82/61/54/343826154.db2.gz LFKHJQLAHJFELL-UTUOFQBUSA-N 0 0 241.331 1.741 10 0 BDAERN CCOCc1cc(Br)ncn1 ZINC000409428471 343803568 /nfs/dbraw/zinc/80/35/68/343803568.db2.gz FXNUANSIFYMNSK-UHFFFAOYSA-N 0 0 217.066 1.776 10 0 BDAERN C[C@@H](O)[C@H]1CCCN1c1ccc(N)cn1 ZINC000409428440 343803733 /nfs/dbraw/zinc/80/37/33/343803733.db2.gz MOHUZLXXDOQARH-PSASIEDQSA-N 0 0 207.277 1.013 10 0 BDAERN COC(=O)[C@H]1COc2ccc(OC)cc21 ZINC000238334701 537818844 /nfs/dbraw/zinc/81/88/44/537818844.db2.gz GXNJDGIYLPBLJK-VIFPVBQESA-N 0 0 208.213 1.344 10 0 BDAERN O=c1cc[nH]c(=O)n1-c1ccccc1F ZINC000409429742 343806604 /nfs/dbraw/zinc/80/66/04/343806604.db2.gz SFKSVJCDNDMFJN-UHFFFAOYSA-N 0 0 206.176 1.077 10 0 BDAERN C[C@H]1CN(c2cc(Cl)ncn2)C[C@H]1CO ZINC000409430018 343807198 /nfs/dbraw/zinc/80/71/98/343807198.db2.gz PVRQHFVEDSEUTN-YUMQZZPRSA-N 0 0 227.695 1.195 10 0 BDAERN COC1(C(F)(F)F)CN(c2ncccc2N)C1 ZINC000409430036 343807258 /nfs/dbraw/zinc/80/72/58/343807258.db2.gz IDYBDSYDOXLCAT-UHFFFAOYSA-N 0 0 247.220 1.431 10 0 BDAERN CN(Cc1ccccc1)c1ccc(=O)[nH]n1 ZINC000409430508 343808716 /nfs/dbraw/zinc/80/87/16/343808716.db2.gz WIGPYGLFNDYNKB-UHFFFAOYSA-N 0 0 215.256 1.819 10 0 BDAERN Cc1cc(-c2cc(=O)[nH]c(=S)[nH]2)n(C)n1 ZINC000409430852 343809163 /nfs/dbraw/zinc/80/91/63/343809163.db2.gz NPZPLIHXJDMYDH-UHFFFAOYSA-N 0 0 222.273 1.180 10 0 BDAERN COC(=N)CCc1c[nH]nc1C1CCOCC1 ZINC000409441008 343854328 /nfs/dbraw/zinc/85/43/28/343854328.db2.gz PEAKOZXSCMPRRO-UHFFFAOYSA-N 0 0 237.303 1.860 10 0 BDAERN CC(C)(C)c1cc(=O)n(CC2CC[NH2+]CC2)[n-]1 ZINC000409441173 343855621 /nfs/dbraw/zinc/85/56/21/343855621.db2.gz XCTBXPPMNOVERI-UHFFFAOYSA-N 0 0 237.347 1.886 10 0 BDAERN COC(=N)Cn1ccc(-c2cccnc2)n1 ZINC000409441946 343856591 /nfs/dbraw/zinc/85/65/91/343856591.db2.gz VKLMDHOYNLFCSC-UHFFFAOYSA-N 0 0 216.244 1.569 10 0 BDAERN COC[C@]12CCC[C@H]1C[N@H+](CCC(=O)[O-])C2 ZINC000409436173 343837961 /nfs/dbraw/zinc/83/79/61/343837961.db2.gz YMFFHJSGPUNCKO-CMPLNLGQSA-N 0 0 227.304 1.210 10 0 BDAERN Nc1ccccc1N1CC[C@H](O)[C@H](CCF)C1 ZINC000409435893 343840998 /nfs/dbraw/zinc/84/09/98/343840998.db2.gz XDOBWTAJPXVTED-MFKMUULPSA-N 0 0 238.306 1.816 10 0 BDAERN COC[C@@H](C)C(=O)NCCCCSC ZINC000126278603 343856852 /nfs/dbraw/zinc/85/68/52/343856852.db2.gz KWUQWWGYJJCHST-SECBINFHSA-N 0 0 219.350 1.528 10 0 BDAERN CCn1c(=O)[nH]c(=O)cc1-c1cccs1 ZINC000409438416 343843722 /nfs/dbraw/zinc/84/37/22/343843722.db2.gz MQCQCHWHJVRFLF-UHFFFAOYSA-N 0 0 222.269 1.697 10 0 BDAERN CC(C)(C)c1cc(=O)n(C[C@@H]2CCC[NH2+]2)[n-]1 ZINC000409438492 343844282 /nfs/dbraw/zinc/84/42/82/343844282.db2.gz LQFURDUSZPTLIT-VIFPVBQESA-N 0 0 223.320 1.638 10 0 BDAERN Cn1cc(CCO)c(-c2ccsc2)n1 ZINC000409439354 343847021 /nfs/dbraw/zinc/84/70/21/343847021.db2.gz OXYLSOBAYOZFLM-UHFFFAOYSA-N 0 0 208.286 1.683 10 0 BDAERN CC(C)(O)c1ccc(Br)nn1 ZINC000072192342 187276777 /nfs/dbraw/zinc/27/67/77/187276777.db2.gz KMIAQERZDIGIAH-UHFFFAOYSA-N 0 0 217.066 1.467 10 0 in-vitro BDAERN COC(=N)Cn1nc(-c2ccccn2)cc1C ZINC000409439542 343847555 /nfs/dbraw/zinc/84/75/55/343847555.db2.gz IWBMSQWQINCFHY-UHFFFAOYSA-N 0 0 230.271 1.877 10 0 BDAERN CCn1c(-c2ccncc2)cc(=O)[nH]c1=O ZINC000409437668 343848338 /nfs/dbraw/zinc/84/83/38/343848338.db2.gz IEOSDICTCOPQRE-UHFFFAOYSA-N 0 0 217.228 1.031 10 0 BDAERN CCc1[nH]nc(-c2ccncc2)c1C(=O)OC ZINC000409438326 343850357 /nfs/dbraw/zinc/85/03/57/343850357.db2.gz CTTGNGXETKBOBQ-UHFFFAOYSA-N 0 0 231.255 1.821 10 0 BDAERN O=c1[nH]c(=S)cc(-c2ccccc2)n1CCO ZINC000409440450 343852281 /nfs/dbraw/zinc/85/22/81/343852281.db2.gz WSKBGHVUNKZAOO-UHFFFAOYSA-N 0 0 248.307 1.191 10 0 BDAERN CCCn1c(=O)[nH]c(=O)cc1-c1ccco1 ZINC000409440438 343852463 /nfs/dbraw/zinc/85/24/63/343852463.db2.gz WPSADGDIOJBGPT-UHFFFAOYSA-N 0 0 220.228 1.619 10 0 BDAERN CCn1c(C)nnc1CS[C@@H](C)COC ZINC000179836877 346999371 /nfs/dbraw/zinc/99/93/71/346999371.db2.gz FTIOYMQIONKXFK-QMMMGPOBSA-N 0 0 229.349 1.875 10 0 BDAERN CCCNC(=O)[C@@H](C)n1cc(Cl)c(N)n1 ZINC000069759688 537831807 /nfs/dbraw/zinc/83/18/07/537831807.db2.gz WVOZHSHYIKEZOR-ZCFIWIBFSA-N 0 0 230.699 1.206 10 0 BDAERN O=Cc1cn(CCF)nc1C(F)(F)F ZINC000409441644 343859950 /nfs/dbraw/zinc/85/99/50/343859950.db2.gz ZCXYZCNKGKBCHF-UHFFFAOYSA-N 0 0 210.130 1.684 10 0 BDAERN COC(=N)c1cc(-c2cccnc2)nn1C ZINC000409444062 343863928 /nfs/dbraw/zinc/86/39/28/343863928.db2.gz ZLTOEADOJMNZAE-UHFFFAOYSA-N 0 0 216.244 1.454 10 0 BDAERN Cc1sc([C@H](N)C(N)=O)cc1Br ZINC000227889920 347005014 /nfs/dbraw/zinc/00/50/14/347005014.db2.gz LPUHDYHMHQPDBN-LURJTMIESA-N 0 0 249.133 1.304 10 0 BDAERN COCCn1nc(-c2ccccc2)cc1CO ZINC000409443461 343867228 /nfs/dbraw/zinc/86/72/28/343867228.db2.gz NIIGOWVPKDFKJC-UHFFFAOYSA-N 0 0 232.283 1.689 10 0 BDAERN Cc1cc(C)c2c(c1)C[NH2+][C@@H](C(=O)[O-])C2 ZINC000214618018 537830755 /nfs/dbraw/zinc/83/07/55/537830755.db2.gz GKUWFJYRHKMLSD-LLVKDONJSA-N 0 0 205.257 1.402 10 0 BDAERN Cc1cccc(O)c1C(=O)N1CC[C@H](CCO)C1 ZINC000626208547 347003297 /nfs/dbraw/zinc/00/32/97/347003297.db2.gz KZJXFWLWSSGAEP-LLVKDONJSA-N 0 0 249.310 1.545 10 0 BDAERN CC(C)(O)C(C)(C)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000393565684 343893222 /nfs/dbraw/zinc/89/32/22/343893222.db2.gz RLEAJIKKYAQMPW-JGPRNRPPSA-N 0 0 239.359 1.946 10 0 BDAERN O=C([O-])c1nc(C2CC[NH2+]CC2)n2ccccc12 ZINC000075869509 187278709 /nfs/dbraw/zinc/27/87/09/187278709.db2.gz OTFDFCDFJKHZQI-UHFFFAOYSA-N 0 0 245.282 1.500 10 0 BDAERN O=C([O-])c1nc([C@H]2CCC[NH2+]C2)n2ccccc12 ZINC000075869779 187278738 /nfs/dbraw/zinc/27/87/38/187278738.db2.gz WEEKZLODFMQGAT-VIFPVBQESA-N 0 0 245.282 1.500 10 0 BDAERN Cc1cc(C)cc(NC(=O)C(=O)N[C@H]2C[C@H]2C)c1 ZINC000076099568 187279259 /nfs/dbraw/zinc/27/92/59/187279259.db2.gz UFCOYCRDZLRNDC-PWSUYJOCSA-N 0 0 246.310 1.767 10 0 BDAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@@H]1C[C@H]1C1CC1 ZINC000340933217 187355410 /nfs/dbraw/zinc/35/54/10/187355410.db2.gz VHOMZTUJTYJZRE-YFKTTZPYSA-N 0 0 223.316 1.310 10 0 BDAERN CO[C@@]1(C(=O)NC2CC(C)(C)C2)CCOC1 ZINC000401877068 343924105 /nfs/dbraw/zinc/92/41/05/343924105.db2.gz YXEJJAFMYMLGQC-LBPRGKRZSA-N 0 0 227.304 1.097 10 0 BDAERN Cc1cc(OCCc2ccccn2)ncc1N ZINC000077343519 187280983 /nfs/dbraw/zinc/28/09/83/187280983.db2.gz VFGBBFFEOJVMHK-UHFFFAOYSA-N 0 0 229.283 1.989 10 0 BDAERN NC(=S)[C@@H]1CCCCN1CC(F)(F)F ZINC000070663001 343953907 /nfs/dbraw/zinc/95/39/07/343953907.db2.gz KBSYXZHXWKMSHW-LURJTMIESA-N 0 0 226.267 1.689 10 0 BDAERN CC[C@@H](Nc1nccn(C)c1=O)C(C)C ZINC000061751952 343953963 /nfs/dbraw/zinc/95/39/63/343953963.db2.gz ACMNPNWNBKINLZ-SECBINFHSA-N 0 0 209.293 1.627 10 0 BDAERN O[C@@]1(c2ccc(F)c(F)c2)CCOC1 ZINC000070962791 343958171 /nfs/dbraw/zinc/95/81/71/343958171.db2.gz DNKCRCRUHLSFRE-JTQLQIEISA-N 0 0 200.184 1.573 10 0 BDAERN CNC(=O)c1cccc(N)c1NC1CC1 ZINC000142084608 344064174 /nfs/dbraw/zinc/06/41/74/344064174.db2.gz LIRMEDMPLJXIHQ-UHFFFAOYSA-N 0 0 205.261 1.203 10 0 BDAERN Cc1cccc(NC[C@@H]2CN(C)CCO2)n1 ZINC000085791124 187285775 /nfs/dbraw/zinc/28/57/75/187285775.db2.gz NVKPVCRFIWJYCX-LLVKDONJSA-N 0 0 221.304 1.133 10 0 BDAERN COc1ccc(CN2CCC[C@@H](O)C2=O)cc1 ZINC000091365490 187287057 /nfs/dbraw/zinc/28/70/57/187287057.db2.gz XHZFHAGIQPYPAM-GFCCVEGCSA-N 0 0 235.283 1.179 10 0 BDAERN Cc1cc(C#N)cc(N2CCC[C@H](O)[C@H]2C)n1 ZINC000395158345 344108814 /nfs/dbraw/zinc/10/88/14/344108814.db2.gz MPZDFMPXPZHNSE-PWSUYJOCSA-N 0 0 231.299 1.611 10 0 BDAERN CC(C)c1cncc(C(N)=O)c1OC1CC1 ZINC000095721364 187287594 /nfs/dbraw/zinc/28/75/94/187287594.db2.gz UPJUSWDCMJFCRE-UHFFFAOYSA-N 0 0 220.272 1.845 10 0 BDAERN C[C@H]1C[C@@H](O)CN1C(=O)N(C)CC(F)(F)F ZINC000335913330 344084657 /nfs/dbraw/zinc/08/46/57/344084657.db2.gz LGGONDWQWFGUAH-NKWVEPMBSA-N 0 0 240.225 1.056 10 0 BDAERN COC(=O)N1CCc2ccccc2[C@H]1OC ZINC000220200393 344100314 /nfs/dbraw/zinc/10/03/14/344100314.db2.gz HRJJANCBMCUORW-LLVKDONJSA-N 0 0 221.256 1.956 10 0 BDAERN CC(C)c1cnc(C(N)=O)cc1OC1CC1 ZINC000095720562 187288359 /nfs/dbraw/zinc/28/83/59/187288359.db2.gz HMWCSDWNDSNURH-UHFFFAOYSA-N 0 0 220.272 1.845 10 0 BDAERN NOCCCCNC(=O)OCc1ccccc1 ZINC000215862794 344134479 /nfs/dbraw/zinc/13/44/79/344134479.db2.gz BFLVLQDUYLDUKF-UHFFFAOYSA-N 0 0 238.287 1.583 10 0 BDAERN COc1cc[nH+]c(N)c1-c1ccc(N)cc1 ZINC000216087277 344140126 /nfs/dbraw/zinc/14/01/26/344140126.db2.gz GQTOCYQTLBCFIA-UHFFFAOYSA-N 0 0 215.256 1.922 10 0 BDAERN CC(C)(C)c1cc(C=O)c(O)c(CO)c1 ZINC000095935739 187289076 /nfs/dbraw/zinc/28/90/76/187289076.db2.gz IXYPPMYIFGLKLY-UHFFFAOYSA-N 0 0 208.257 1.995 10 0 BDAERN COC1CC([N@@H+]2CCCC[C@H]2C(=O)[O-])C1 ZINC000234608917 344155851 /nfs/dbraw/zinc/15/58/51/344155851.db2.gz SKLNMZAPYXXTOG-RTBKNWGFSA-N 0 0 213.277 1.103 10 0 BDAERN COC1CC([N@@H+]2CCCC[C@@H]2C(=O)[O-])C1 ZINC000234608585 344155889 /nfs/dbraw/zinc/15/58/89/344155889.db2.gz SKLNMZAPYXXTOG-UDNWOFFPSA-N 0 0 213.277 1.103 10 0 BDAERN OCc1nc([C@H]2CSCCN2)cs1 ZINC000165845938 344156339 /nfs/dbraw/zinc/15/63/39/344156339.db2.gz FAZYUKAAOOTZFY-ZCFIWIBFSA-N 0 0 216.331 1.013 10 0 BDAERN Cc1cnc([C@H](C)NC(=O)[C@H]2CCO[C@H]2C)o1 ZINC000408144810 344160069 /nfs/dbraw/zinc/16/00/69/344160069.db2.gz NRJLFQHEOXRPMZ-GUBZILKMSA-N 0 0 238.287 1.585 10 0 BDAERN CSCCC(=O)[C@H](O)CCSC ZINC000218522077 344239766 /nfs/dbraw/zinc/23/97/66/344239766.db2.gz JMKGGFQTRMEXDS-SSDOTTSWSA-N 0 0 208.348 1.423 10 0 BDAERN O=C(N[C@H]1CCCCC[C@@H]1O)C1CCC1 ZINC000130862772 344225591 /nfs/dbraw/zinc/22/55/91/344225591.db2.gz JIRDBKALKCWZFN-QWRGUYRKSA-N 0 0 211.305 1.596 10 0 BDAERN O[C@@H]1CCC[C@H]1[N@@H+]1CCO[C@H](C(F)F)CC1 ZINC000634759898 344234230 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O=C1NCCc2cn(-c3ccnc(Cl)c3)cc21 ZINC000140288286 345853438 /nfs/dbraw/zinc/85/34/38/345853438.db2.gz MXIADJMNNWRITA-UHFFFAOYSA-N 0 0 247.685 1.812 10 0 BDAERN CCC1([C@@H](C)C[C@@H](C)[C@H](O)CO)OCCO1 ZINC000140389712 345854164 /nfs/dbraw/zinc/85/41/64/345854164.db2.gz ZKGIYMXNFCYPAP-OUAUKWLOSA-N 0 0 232.320 1.155 10 0 BDAERN COC(=O)c1ccc2c(c1)[nH]c1nc[nH]c(=O)c12 ZINC000140349525 345854388 /nfs/dbraw/zinc/85/43/88/345854388.db2.gz MQUADPCHTIQWNW-UHFFFAOYSA-N 0 0 243.222 1.603 10 0 BDAERN O=C(Cc1ccc(F)cc1)c1cc[n+]([O-])cc1 ZINC000218719128 345854457 /nfs/dbraw/zinc/85/44/57/345854457.db2.gz DREACBGAEAUYBO-UHFFFAOYSA-N 0 0 231.226 1.885 10 0 BDAERN C[C@@H](CO)n1ccc2c1ncnc2Cl ZINC000219086076 345856660 /nfs/dbraw/zinc/85/66/60/345856660.db2.gz NNNFIHXWHLILMV-LURJTMIESA-N 0 0 211.652 1.638 10 0 BDAERN Cc1ccc(-c2noc(N3CCC3)n2)cc1N ZINC000219441699 345859513 /nfs/dbraw/zinc/85/95/13/345859513.db2.gz KCLVHCQKQSOAJC-UHFFFAOYSA-N 0 0 230.271 1.837 10 0 BDAERN CC(=O)Oc1cc2ccccc2cc1C(N)=O ZINC000142984198 345864672 /nfs/dbraw/zinc/86/46/72/345864672.db2.gz AGRHCNDEGVMNKZ-UHFFFAOYSA-N 0 0 229.235 1.864 10 0 BDAERN C[C@H]1[C@@H](CO)OC(=O)N1Cc1ccccc1 ZINC000142578564 345862906 /nfs/dbraw/zinc/86/29/06/345862906.db2.gz YPHJFSBRKDOOJF-GXSJLCMTSA-N 0 0 221.256 1.388 10 0 BDAERN NS(=O)(=O)[C@@H]1CCCC12CCCCC2 ZINC000306240828 537913070 /nfs/dbraw/zinc/91/30/70/537913070.db2.gz RELMXWPLZXFPIM-SECBINFHSA-N 0 0 217.334 1.778 10 0 BDAERN COC(=O)/C=C1/OC(=O)c2ccccc21 ZINC000034502439 345829433 /nfs/dbraw/zinc/82/94/33/345829433.db2.gz BWPKVRUMSNPQIA-RMKNXTFCSA-N 0 0 204.181 1.371 10 0 BDAERN COc1cc(=O)c2cc(C)c(C)cc2[nH]c1=O ZINC000034506170 345829535 /nfs/dbraw/zinc/82/95/35/345829535.db2.gz KYNNBWCCJSFCOW-UHFFFAOYSA-N 0 0 231.251 1.514 10 0 BDAERN Cn1ccc(=O)c2c1CO[C@H](c1ccccc1)O2 ZINC000034507438 345830177 /nfs/dbraw/zinc/83/01/77/345830177.db2.gz FGLKCGQSUAOVOX-AWEZNQCLSA-N 0 0 243.262 1.993 10 0 BDAERN COc1ccc(C(=O)[O-])cc1/C=C/C[NH+](C)C ZINC000034457831 345834515 /nfs/dbraw/zinc/83/45/15/345834515.db2.gz RMEWUSZLLCOPIR-SNAWJCMRSA-N 0 0 235.283 1.968 10 0 BDAERN CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)CCC1 ZINC000034590649 345834679 /nfs/dbraw/zinc/83/46/79/345834679.db2.gz UADLQVRRAURCBG-PHIMTYICSA-N 0 0 212.245 1.590 10 0 BDAERN CC(C)(C)[C@H]1C(=O)NC(=N)N1C(C)(C)C ZINC000034590636 345834709 /nfs/dbraw/zinc/83/47/09/345834709.db2.gz NWCACLFKBUHJGS-SSDOTTSWSA-N 0 0 211.309 1.566 10 0 BDAERN COC(=O)/C=C/NCc1ccc(OC)cc1 ZINC000034482469 345835205 /nfs/dbraw/zinc/83/52/05/345835205.db2.gz NPDOEIHKJRRNKC-BQYQJAHWSA-N 0 0 221.256 1.472 10 0 BDAERN CC(C)[C@H](CCO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300402681 345838579 /nfs/dbraw/zinc/83/85/79/345838579.db2.gz PWVHQWHZIHYAIR-USZNOCQGSA-N 0 0 225.332 1.556 10 0 BDAERN COc1ccc2ncccc2c1C[C@H](O)CO ZINC000143740966 345866697 /nfs/dbraw/zinc/86/66/97/345866697.db2.gz WIGSSRRIWXHGQF-VIFPVBQESA-N 0 0 233.267 1.139 10 0 BDAERN CC(C)[C@H]1CCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000117197088 187310177 /nfs/dbraw/zinc/31/01/77/187310177.db2.gz CAUPWCALPGEYOX-WDEREUQCSA-N 0 0 238.331 1.160 10 0 BDAERN CCOC(=O)c1ccnc(Br)c1O ZINC000307647948 345872822 /nfs/dbraw/zinc/87/28/22/345872822.db2.gz FRSWLRSIAXMDBL-UHFFFAOYSA-N 0 0 246.060 1.726 10 0 BDAERN COC(=O)[C@@H](C)C(=O)[C@H](C)Br ZINC000142830564 345876451 /nfs/dbraw/zinc/87/64/51/345876451.db2.gz NNNIXHQGXKTRNT-WHFBIAKZSA-N 0 0 223.066 1.148 10 0 BDAERN Cc1cnc([C@H](C)Nc2cc(C#N)cnn2)o1 ZINC000396879627 349939916 /nfs/dbraw/zinc/93/99/16/349939916.db2.gz BJDNBSVRBFCOJS-QMMMGPOBSA-N 0 0 229.243 1.240 10 0 BDAERN C[NH2+]Cc1ccnc(OC)c1Br ZINC000144897060 345926645 /nfs/dbraw/zinc/92/66/45/345926645.db2.gz XAJZIYKNCDSDID-UHFFFAOYSA-N 0 0 231.093 1.572 10 0 BDAERN Cc1ccc(N2CC(C)(O)C2)c(C=O)c1 ZINC000307042422 537920457 /nfs/dbraw/zinc/92/04/57/537920457.db2.gz LVJZZVOEAYSVGG-UHFFFAOYSA-N 0 0 205.257 1.379 10 0 BDAERN O=Cc1cn(Cc2cccc(F)c2)nn1 ZINC000085271586 345929122 /nfs/dbraw/zinc/92/91/22/345929122.db2.gz WLBIQNFRGZQOIS-UHFFFAOYSA-N 0 0 205.192 1.278 10 0 BDAERN O=Cc1cn(Cc2ccc(F)cc2)nn1 ZINC000085271621 345929390 /nfs/dbraw/zinc/92/93/90/345929390.db2.gz JGGWVMXDSQKDIH-UHFFFAOYSA-N 0 0 205.192 1.278 10 0 BDAERN Cc1cc(Cl)cc2c1CC[NH2+][C@@H]2C(=O)[O-] ZINC000235794737 345904892 /nfs/dbraw/zinc/90/48/92/345904892.db2.gz SHSINEBSBWHGDY-JTQLQIEISA-N 0 0 225.675 1.920 10 0 BDAERN Cc1nc(C(=O)N2CCC(O)CC2)cs1 ZINC000082269893 345906217 /nfs/dbraw/zinc/90/62/17/345906217.db2.gz MBKGMIHWQCITID-UHFFFAOYSA-N 0 0 226.301 1.048 10 0 BDAERN CCCC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000171665109 168538816 /nfs/dbraw/zinc/53/88/16/168538816.db2.gz STTDWEDHUBDIQS-JTQLQIEISA-N 0 0 222.292 1.242 10 0 BDAERN CCOC(=O)CCCNc1nccnc1Cl ZINC000082738062 345912978 /nfs/dbraw/zinc/91/29/78/345912978.db2.gz WPAZWOTVKYPFCO-UHFFFAOYSA-N 0 0 243.694 1.885 10 0 BDAERN C[C@@H](N[S@@](=O)C(C)(C)C)c1ncco1 ZINC000144004285 345915070 /nfs/dbraw/zinc/91/50/70/345915070.db2.gz QXWUDNWRHBFUHY-NXSYQRQQSA-N 0 0 216.306 1.787 10 0 BDAERN Cc1ccncc1C(=O)[C@@H](O)C(C)(C)C ZINC000235800888 345916475 /nfs/dbraw/zinc/91/64/75/345916475.db2.gz NRYZHUXCUZBYAO-LLVKDONJSA-N 0 0 207.273 1.980 10 0 BDAERN C[C@H]1CN(c2nc(Cl)c(C=O)s2)C[C@@H]1O ZINC000306944840 537919833 /nfs/dbraw/zinc/91/98/33/537919833.db2.gz YYAWETFNOHPQAP-WDSKDSINSA-N 0 0 246.719 1.426 10 0 BDAERN CC1(C(=O)N2CC=CCN2)CCCCC1 ZINC000628221756 345959073 /nfs/dbraw/zinc/95/90/73/345959073.db2.gz SPECFJXBNHWZRY-UHFFFAOYSA-N 0 0 208.305 1.860 10 0 BDAERN C[C@@H](OCc1ccccc1)C(=O)N1CC=CCN1 ZINC000628224751 345965914 /nfs/dbraw/zinc/96/59/14/345965914.db2.gz ZJDMRIZIHIQKQS-GFCCVEGCSA-N 0 0 246.310 1.495 10 0 BDAERN O=C(CCC(F)(F)F)N1CC=CCN1 ZINC000628223433 345964263 /nfs/dbraw/zinc/96/42/63/345964263.db2.gz DTQYRHYVQYBEEE-UHFFFAOYSA-N 0 0 208.183 1.232 10 0 BDAERN Cc1cc(NC2COC2)cnc1Br ZINC000235857765 345949786 /nfs/dbraw/zinc/94/97/86/345949786.db2.gz DXBWSRDPERUYRZ-UHFFFAOYSA-N 0 0 243.104 1.963 10 0 BDAERN O=C([C@@H]1CCC[C@H]2C[C@H]21)N1CC=CCN1 ZINC000628219785 345951255 /nfs/dbraw/zinc/95/12/55/345951255.db2.gz YVRSBZBJCUYORR-HBNTYKKESA-N 0 0 206.289 1.326 10 0 BDAERN Cc1cn(Cc2cnc(C)s2)nc1N ZINC000718909093 537930034 /nfs/dbraw/zinc/93/00/34/537930034.db2.gz XVEQCPHTWWKXBV-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN CC1(C)CC(Cn2cc(N)ccc2=O)C1 ZINC000723549428 537936712 /nfs/dbraw/zinc/93/67/12/537936712.db2.gz IPZBORGBRFAKIO-UHFFFAOYSA-N 0 0 206.289 1.867 10 0 BDAERN CC1(C)CC(Cn2ccc(=O)c(N)c2)C1 ZINC000723551598 537936726 /nfs/dbraw/zinc/93/67/26/537936726.db2.gz YPKIRAPITJEBTK-UHFFFAOYSA-N 0 0 206.289 1.867 10 0 BDAERN COc1nc2[nH]cnc2c(Br)n1 ZINC000082349695 187314101 /nfs/dbraw/zinc/31/41/01/187314101.db2.gz FJHSQASPQZJCOA-UHFFFAOYSA-N 0 0 229.037 1.124 10 0 BDAERN Cc1nc2oncc2c(Br)n1 ZINC000082371291 187314232 /nfs/dbraw/zinc/31/42/32/187314232.db2.gz NTPJLMUJAVIJSD-UHFFFAOYSA-N 0 0 214.022 1.689 10 0 BDAERN CC(=O)N1CCc2c1cc(N)cc2Cl ZINC000082373887 187314367 /nfs/dbraw/zinc/31/43/67/187314367.db2.gz FMUDXULQWLASNW-UHFFFAOYSA-N 0 0 210.664 1.831 10 0 BDAERN CCOC(=O)[C@]1(c2ccccc2)CCC[NH2+]C1 ZINC000095741245 346080531 /nfs/dbraw/zinc/08/05/31/346080531.db2.gz HKZCUJPDHLJIQF-CQSZACIVSA-N 0 0 233.311 1.871 10 0 BDAERN Nc1cc(Cl)cnc1Sc1nc[nH]n1 ZINC000148425771 346107624 /nfs/dbraw/zinc/10/76/24/346107624.db2.gz XCCWTNHVLTWYNO-UHFFFAOYSA-N 0 0 227.680 1.587 10 0 BDAERN CCOC(=O)c1nc2ccc(F)cn2c1C ZINC000096320927 346112224 /nfs/dbraw/zinc/11/22/24/346112224.db2.gz RMPSHDYDQYNZCC-UHFFFAOYSA-N 0 0 222.219 1.959 10 0 BDAERN CCOC(=O)c1nc2cccc(N)n2c1C ZINC000096320939 346112251 /nfs/dbraw/zinc/11/22/51/346112251.db2.gz NVUFTVXSKZCEFN-UHFFFAOYSA-N 0 0 219.244 1.402 10 0 BDAERN CCOC(=O)c1c(C)nn2ccc(N)cc12 ZINC000096320975 346113002 /nfs/dbraw/zinc/11/30/02/346113002.db2.gz NYHFOCHVWDGIBI-UHFFFAOYSA-N 0 0 219.244 1.402 10 0 BDAERN CC[C@H](c1ccc(OC)cc1)S(=O)(=O)NC ZINC000669375413 537953981 /nfs/dbraw/zinc/95/39/81/537953981.db2.gz JNCXEHHWIKDHQA-LLVKDONJSA-N 0 0 243.328 1.696 10 0 BDAERN C[C@@H]1C[C@H](Cn2cc(N)nn2)C[C@H](C)O1 ZINC000724501512 537954025 /nfs/dbraw/zinc/95/40/25/537954025.db2.gz MSPIFDCJOROCHT-BRPSZJMVSA-N 0 0 210.281 1.064 10 0 BDAERN CCCOc1cccc(C(=O)N2CC=CCN2)c1 ZINC000628224873 346171935 /nfs/dbraw/zinc/17/19/35/346171935.db2.gz DBVOYSNHRCVRAN-UHFFFAOYSA-N 0 0 246.310 1.992 10 0 BDAERN Cc1ncc([C@@H](N)c2ccn(C)n2)s1 ZINC000235950485 346173885 /nfs/dbraw/zinc/17/38/85/346173885.db2.gz ASPQROVQCGITFW-VIFPVBQESA-N 0 0 208.290 1.233 10 0 BDAERN Cc1cccc(O[C@@H](C)C(=O)N2CC=CCN2)c1 ZINC000628226978 346174396 /nfs/dbraw/zinc/17/43/96/346174396.db2.gz MNSUZLIDXGDELZ-LBPRGKRZSA-N 0 0 246.310 1.665 10 0 BDAERN CSc1ccccc1C(=O)N1CC=CCN1 ZINC000628226861 346174500 /nfs/dbraw/zinc/17/45/00/346174500.db2.gz HCVONMPHEXWMAD-UHFFFAOYSA-N 0 0 234.324 1.925 10 0 BDAERN COCc1cccc(C(=O)N2CC=CCN2)c1 ZINC000628227276 346174699 /nfs/dbraw/zinc/17/46/99/346174699.db2.gz ZYIOCOVFOACXNU-UHFFFAOYSA-N 0 0 232.283 1.350 10 0 BDAERN Cc1nc(-c2cnn(C)c2)cc(=S)[nH]1 ZINC000235955250 346175129 /nfs/dbraw/zinc/17/51/29/346175129.db2.gz 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CC1=NN(c2cccc(C)c2)C(=O)C1N ZINC000100269380 179001294 /nfs/dbraw/zinc/00/12/94/179001294.db2.gz UIHSLSXWKLAILU-UHFFFAOYSA-N 0 0 203.245 1.777 10 0 BDAERN O=C1Cc2c(c(F)c(F)c(F)c2F)C1 ZINC000034124479 346204869 /nfs/dbraw/zinc/20/48/69/346204869.db2.gz ITUVVEMECAFQRB-UHFFFAOYSA-N 0 0 204.122 1.911 10 0 BDAERN NC(=O)[C@@H](O)c1cc(F)ccc1Br ZINC000236201820 346209780 /nfs/dbraw/zinc/20/97/80/346209780.db2.gz FVTKIOHFXZFWGG-ZETCQYMHSA-N 0 0 248.051 1.107 10 0 BDAERN Cn1nnc(Br)c1C1=C[C@H](O)CC1 ZINC000236078957 346189111 /nfs/dbraw/zinc/18/91/11/346189111.db2.gz SEFCRGUXUJACDI-ZCFIWIBFSA-N 0 0 244.092 1.116 10 0 BDAERN O=[S@@]1CCN[C@@H](c2csc(Cl)c2)C1 ZINC000236072712 346189132 /nfs/dbraw/zinc/18/91/32/346189132.db2.gz RXRSEYLRUGBOEI-FUXBKTLASA-N 0 0 235.761 1.795 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000669375523 537955109 /nfs/dbraw/zinc/95/51/09/537955109.db2.gz MMRLQNDXOJWYLA-GMTAPVOTSA-N 0 0 233.377 1.996 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1c(C)cc(C)nc1C 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/nfs/dbraw/zinc/22/93/97/346229397.db2.gz XPTZJLCMUXQEEJ-UHFFFAOYSA-N 0 0 226.589 1.686 10 0 BDAERN CNS(=O)(=O)[C@H]1CCC[C@H](C2CC2)C1 ZINC000669375763 537957769 /nfs/dbraw/zinc/95/77/69/537957769.db2.gz TZFTVGUVHBLAKH-UWVGGRQHSA-N 0 0 217.334 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCC[C@@H]1C(C)C ZINC000669375822 537958009 /nfs/dbraw/zinc/95/80/09/537958009.db2.gz VYQKPJQOOVOZHA-NXEZZACHSA-N 0 0 219.350 1.750 10 0 BDAERN Cc1cc([C@H](C)S(N)(=O)=O)c(C)o1 ZINC000669375892 537958695 /nfs/dbraw/zinc/95/86/95/537958695.db2.gz YBCBLYRTKQRRFA-ZETCQYMHSA-N 0 0 203.263 1.246 10 0 BDAERN C[C@@H](C(=O)N[C@H]1C[C@H]1C)C1CCOCC1 ZINC000245923970 537958715 /nfs/dbraw/zinc/95/87/15/537958715.db2.gz PDTWRZXKQLXMRC-KKZNHRDASA-N 0 0 211.305 1.574 10 0 BDAERN Cc1cccc(C(=O)N2CCC[C@@H](O)[C@@H]2C)c1 ZINC000295861299 179008799 /nfs/dbraw/zinc/00/87/99/179008799.db2.gz CGMYHHQZTKUHCD-WCQYABFASA-N 0 0 233.311 1.980 10 0 BDAERN C[C@@H](c1cc2ccccc2o1)S(N)(=O)=O ZINC000669375665 537957230 /nfs/dbraw/zinc/95/72/30/537957230.db2.gz QCEIHNQIIMHESW-ZETCQYMHSA-N 0 0 225.269 1.782 10 0 BDAERN CC(=O)OCCN(C(C)=O)c1cccc(C)c1 ZINC000196689888 187317539 /nfs/dbraw/zinc/31/75/39/187317539.db2.gz GAHRDPIZOSXECE-UHFFFAOYSA-N 0 0 235.283 1.911 10 0 BDAERN O=c1c2c([n-]n1Cc1ccccc1)CCOC2 ZINC000236415090 346238062 /nfs/dbraw/zinc/23/80/62/346238062.db2.gz RKWNTUVKBXSUCH-NSHDSACASA-N 0 0 230.267 1.421 10 0 BDAERN O[C@@H]1CCC[C@H]1SC[C@H]1CCCO1 ZINC000236522609 346246157 /nfs/dbraw/zinc/24/61/57/346246157.db2.gz IRKWUVJYMHFTPU-OPRDCNLKSA-N 0 0 202.319 1.812 10 0 BDAERN O[C@H](C1CCOCC1)C1(O)CCCC1 ZINC000236539593 346247829 /nfs/dbraw/zinc/24/78/29/346247829.db2.gz NWDRRSUKQSGWBJ-SNVBAGLBSA-N 0 0 200.278 1.079 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cccs1 ZINC000669376000 537959426 /nfs/dbraw/zinc/95/94/26/537959426.db2.gz BAGOEWKQDHMRGC-ZCFIWIBFSA-N 0 0 205.304 1.358 10 0 BDAERN CNS(=O)(=O)Cc1ccc2ncccc2c1 ZINC000669375677 537959567 /nfs/dbraw/zinc/95/95/67/537959567.db2.gz QIFZNMFUSMWOFM-UHFFFAOYSA-N 0 0 236.296 1.284 10 0 BDAERN CNS(=O)(=O)Cc1cc(F)cc(Cl)c1 ZINC000669375941 537959877 /nfs/dbraw/zinc/95/98/77/537959877.db2.gz ZESMHBLQRJJVJO-UHFFFAOYSA-N 0 0 237.683 1.528 10 0 BDAERN CCCC1(CS(=O)(=O)NC)CCC1 ZINC000669376153 537959890 /nfs/dbraw/zinc/95/98/90/537959890.db2.gz HLKYNYKVNYYMJS-UHFFFAOYSA-N 0 0 205.323 1.506 10 0 BDAERN CC(=O)OCc1cc(=O)[nH]c2ccccc12 ZINC000211834126 187318220 /nfs/dbraw/zinc/31/82/20/187318220.db2.gz VWTGCMVNKBGKDX-UHFFFAOYSA-N 0 0 217.224 1.591 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(Cl)cn1 ZINC000669376491 537960737 /nfs/dbraw/zinc/96/07/37/537960737.db2.gz VKDSJXOHGORACU-LURJTMIESA-N 0 0 234.708 1.345 10 0 BDAERN CNS(=O)(=O)Cc1ccc(C)s1 ZINC000669376202 537960853 /nfs/dbraw/zinc/96/08/53/537960853.db2.gz JMGNPRAQLSOPHV-UHFFFAOYSA-N 0 0 205.304 1.106 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)c1 ZINC000282074221 179024464 /nfs/dbraw/zinc/02/44/64/179024464.db2.gz LDIUBIUDRVNTEJ-PWSUYJOCSA-N 0 0 246.310 1.392 10 0 BDAERN C1CCC(c2noc([C@@H]3COCCN3)n2)C1 ZINC000083042507 187318560 /nfs/dbraw/zinc/31/85/60/187318560.db2.gz IATAEFJUYKTESF-VIFPVBQESA-N 0 0 223.276 1.388 10 0 BDAERN Cc1cccc(C(=O)NC[C@@H]2CCC[C@@H]2O)n1 ZINC000089163754 179018670 /nfs/dbraw/zinc/01/86/70/179018670.db2.gz PSLPEIBJYURYJI-JQWIXIFHSA-N 0 0 234.299 1.281 10 0 BDAERN Cc1cc(OS(N)(=O)=O)ccc1Cl ZINC000221602523 346277826 /nfs/dbraw/zinc/27/78/26/346277826.db2.gz XXKWNHBBAHLSLY-UHFFFAOYSA-N 0 0 221.665 1.231 10 0 BDAERN COc1ccc([C@@H]([NH3+])[C@H](C)C(=O)[O-])cc1 ZINC000057938956 187319238 /nfs/dbraw/zinc/31/92/38/187319238.db2.gz RAGLWEXHGIGELU-XVKPBYJWSA-N 0 0 209.245 1.416 10 0 BDAERN C=Cc1nnc(Cc2csc(N)n2)o1 ZINC000083345348 187319252 /nfs/dbraw/zinc/31/92/52/187319252.db2.gz GRBRYWCYJDCZEB-UHFFFAOYSA-N 0 0 208.246 1.342 10 0 BDAERN CC[C@H]1CC[C@H](C)N1S(=O)(=O)C(C)C ZINC000136701562 346281702 /nfs/dbraw/zinc/28/17/02/346281702.db2.gz UIZCMMZNJUGQGJ-UWVGGRQHSA-N 0 0 219.350 1.988 10 0 BDAERN CC1(C)O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H]2O1 ZINC000005645039 346295042 /nfs/dbraw/zinc/29/50/42/346295042.db2.gz NKZDPBSWYPINNF-FNCVBFRFSA-N 0 0 230.260 1.014 10 0 BDAERN S=c1ccnc([C@H]2CSCCO2)[nH]1 ZINC000236709820 346295052 /nfs/dbraw/zinc/29/50/52/346295052.db2.gz CQELVWCJRCPORD-ZCFIWIBFSA-N 0 0 214.315 1.570 10 0 BDAERN CC(C)[N@H+](C)Cc1cncc(C(=O)[O-])c1 ZINC000669378373 537967266 /nfs/dbraw/zinc/96/72/66/537967266.db2.gz BYLUEWXILGGYAN-UHFFFAOYSA-N 0 0 208.261 1.620 10 0 BDAERN Cc1cccc(C)c1N(C)C(=O)[C@H](C)[NH3+] ZINC000028604357 179038818 /nfs/dbraw/zinc/03/88/18/179038818.db2.gz WAZVWEIMFJYUIF-JTQLQIEISA-N 0 0 206.289 1.613 10 0 BDAERN Cc1cc(C)n([C@@H](C)N2CCCC2=O)n1 ZINC000033894280 187320771 /nfs/dbraw/zinc/32/07/71/187320771.db2.gz VGEWLWMCRQNEAZ-JTQLQIEISA-N 0 0 207.277 1.641 10 0 BDAERN Cc1cccc(C2=CCS(=O)(=O)C2)c1 ZINC000040173713 179050208 /nfs/dbraw/zinc/05/02/08/179050208.db2.gz ZWHMRGLRSNZNAJ-UHFFFAOYSA-N 0 0 208.282 1.807 10 0 BDAERN Cc1cccc(CN(C)C(=O)c2nonc2N)c1 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/nfs/dbraw/zinc/96/38/50/349963850.db2.gz UBYVVNMTVVDFKA-MRVPVSSYSA-N 0 0 210.233 1.620 10 0 BDAERN Nc1c(C=O)cnn1[C@@H]1CCCSC1 ZINC000725242389 537983340 /nfs/dbraw/zinc/98/33/40/537983340.db2.gz YPXUGFUMSAJNML-MRVPVSSYSA-N 0 0 211.290 1.346 10 0 BDAERN Cc1cccc(N)c1C(=O)NC1CCC1 ZINC000052206436 179119306 /nfs/dbraw/zinc/11/93/06/179119306.db2.gz IQNHCNVZPNCNMB-UHFFFAOYSA-N 0 0 204.273 1.860 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000035734269 179119091 /nfs/dbraw/zinc/11/90/91/179119091.db2.gz NUKIOLSVLXKVMR-PWSUYJOCSA-N 0 0 248.326 1.875 10 0 BDAERN CNc1ncc(Cl)c(S[C@@H](C)CO)n1 ZINC000162937053 346543793 /nfs/dbraw/zinc/54/37/93/346543793.db2.gz XLAWKMQHAFXVTB-YFKPBYRVSA-N 0 0 233.724 1.645 10 0 BDAERN CC(=O)N1C[C@@]2(C[C@H]3O[C@H]3C2)[C@@H]1C1CC1 ZINC000669380108 537984369 /nfs/dbraw/zinc/98/43/69/537984369.db2.gz JIJXUVSIIKPYMA-WHOHXGKFSA-N 0 0 207.273 1.175 10 0 BDAERN CO[C@H](C)c1nnc2c(Cl)nccn21 ZINC000163853239 346580059 /nfs/dbraw/zinc/58/00/59/346580059.db2.gz 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/nfs/dbraw/zinc/73/94/49/346739449.db2.gz UNMRXLFONZTDDF-MNOVXSKESA-N 0 0 241.331 1.175 10 0 BDAERN Cc1cccc(N[C@H](CO)[C@H]2CCOC2)c1 ZINC000038115295 179158080 /nfs/dbraw/zinc/15/80/80/179158080.db2.gz YFPOTKAUHDUYOM-WCQYABFASA-N 0 0 221.300 1.804 10 0 BDAERN Cc1ccncc1[C@@H](NN)C(F)(F)F ZINC000169062462 346752484 /nfs/dbraw/zinc/75/24/84/346752484.db2.gz CUKKVIDKTKYXGQ-SSDOTTSWSA-N 0 0 205.183 1.457 10 0 BDAERN Cc1cccc(OC2CC2)c1S(N)(=O)=O ZINC000095724443 179163578 /nfs/dbraw/zinc/16/35/78/179163578.db2.gz ZITYWFLPAXGIHO-UHFFFAOYSA-N 0 0 227.285 1.184 10 0 BDAERN CC(C)[C@@H](C)NC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380324 537986642 /nfs/dbraw/zinc/98/66/42/537986642.db2.gz LGURMGOFLDVKAV-RNFRBKRXSA-N 0 0 241.257 1.220 10 0 BDAERN Cc1cccc(OCCn2cc(N)cn2)c1 ZINC000050615069 179169063 /nfs/dbraw/zinc/16/90/63/179169063.db2.gz PNAIYSLMHLEHPU-UHFFFAOYSA-N 0 0 217.272 1.853 10 0 BDAERN Nc1c(Br)cccc1-c1nc[nH]n1 ZINC000062826824 347138530 /nfs/dbraw/zinc/13/85/30/347138530.db2.gz 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COC[C@H](C)CNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000250149715 362790661 /nfs/dbraw/zinc/79/06/61/362790661.db2.gz VWSAQDQAWMQVLL-OUAUKWLOSA-N 0 0 244.335 1.136 10 0 BDAERN Cc1ccsc1[C@H](O)[C@H](C)S(C)(=O)=O ZINC000167829294 347243499 /nfs/dbraw/zinc/24/34/99/347243499.db2.gz FIDXMSGVRUBKQE-JGVFFNPUSA-N 0 0 234.342 1.523 10 0 BDAERN CC(=O)OCC(=O)c1ccc(F)c(C#N)c1 ZINC000390186117 347275189 /nfs/dbraw/zinc/27/51/89/347275189.db2.gz LRQGWPYYMXZSHC-UHFFFAOYSA-N 0 0 221.187 1.443 10 0 BDAERN CO[C@H](C)[C@H](C)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000190419787 347330416 /nfs/dbraw/zinc/33/04/16/347330416.db2.gz MBHUJJZZWGVMGJ-AXTSPUMRSA-N 0 0 215.293 1.094 10 0 BDAERN CC(C)c1nc(=N[C@H]2CC[C@H](C[NH3+])C2)s[n-]1 ZINC000382433012 347333676 /nfs/dbraw/zinc/33/36/76/347333676.db2.gz SGWFLHOCDIEUBQ-IUCAKERBSA-N 0 0 240.376 1.623 10 0 BDAERN CCOC(=O)C1=CNc2cccnc2[C@H]1O ZINC000117486689 347358051 /nfs/dbraw/zinc/35/80/51/347358051.db2.gz YEWJYVAEKRPULO-XCBNKYQSSA-N 0 0 220.228 1.010 10 0 BDAERN CCOC(=O)c1ccccc1[C@H]1CN(C)CCN1 ZINC000149663007 347413077 /nfs/dbraw/zinc/41/30/77/347413077.db2.gz IEVIXZIJIICDJN-CYBMUJFWSA-N 0 0 248.326 1.439 10 0 BDAERN Cc1cccc2c1ncc1c2NCCNC1=O ZINC000053994731 179225786 /nfs/dbraw/zinc/22/57/86/179225786.db2.gz YCAIBKWBYNNMNU-UHFFFAOYSA-N 0 0 227.267 1.699 10 0 BDAERN C[C@H]([C@H](C)O)[N@@H+]1CCCCC[C@H]1C(=O)[O-] ZINC000251012768 362831029 /nfs/dbraw/zinc/83/10/29/362831029.db2.gz ACNSKXJPKYAQNE-UTLUCORTSA-N 0 0 215.293 1.085 10 0 BDAERN CCCC(=O)c1nc(C)c(S(N)(=O)=O)s1 ZINC000238856188 168572827 /nfs/dbraw/zinc/57/28/27/168572827.db2.gz VHBXHECKPJQXJY-UHFFFAOYSA-N 0 0 248.329 1.082 10 0 BDAERN CCOC(=O)Cc1cc(Cl)c(OC)cn1 ZINC000149926834 347570530 /nfs/dbraw/zinc/57/05/30/347570530.db2.gz AQMLJGWHVKORMS-UHFFFAOYSA-N 0 0 229.663 1.849 10 0 BDAERN NC(=O)[C@@H]1CCCN1c1cccc(O)c1Cl ZINC000207711950 347576224 /nfs/dbraw/zinc/57/62/24/347576224.db2.gz KIPCCPPEANNVON-QMMMGPOBSA-N 0 0 240.690 1.500 10 0 BDAERN CC[C@H](C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000616969573 347549987 /nfs/dbraw/zinc/54/99/87/347549987.db2.gz NLFDKMOSKXXGFX-NWDGAFQWSA-N 0 0 246.310 1.185 10 0 BDAERN Cc1ccccc1CN1CCC(=O)CC1=O ZINC000086476056 179272571 /nfs/dbraw/zinc/27/25/71/179272571.db2.gz WSTCCLHLPIUKRS-UHFFFAOYSA-N 0 0 217.268 1.687 10 0 BDAERN CSC[C@@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252913917 347702612 /nfs/dbraw/zinc/70/26/12/347702612.db2.gz PJNVCSACLGYYMC-DOLQZWNJSA-N 0 0 213.346 1.900 10 0 BDAERN Nc1cnn(Cc2cn3ccsc3n2)c1 ZINC000148709826 537992023 /nfs/dbraw/zinc/99/20/23/537992023.db2.gz JFTYIAJFRBSJIQ-UHFFFAOYSA-N 0 0 219.273 1.223 10 0 BDAERN Cc1ccccc1NCCN1CCNC1=O ZINC000020056253 179305191 /nfs/dbraw/zinc/30/51/91/179305191.db2.gz SMVOJUOBUXXICR-UHFFFAOYSA-N 0 0 219.288 1.432 10 0 BDAERN Cc1ccccc1N1CCCS1(=O)=O ZINC000041225715 179296295 /nfs/dbraw/zinc/29/62/95/179296295.db2.gz BKYNEMGKSSSASZ-UHFFFAOYSA-N 0 0 211.286 1.535 10 0 BDAERN Cc1ccccc1N[C@@H](C)C(=O)N(C)C ZINC000058181489 179306182 /nfs/dbraw/zinc/30/61/82/179306182.db2.gz 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BDAERN Cc1ccccc1[C@H](C)NC(=O)[C@@H]1CCC(=O)N1 ZINC000070731938 179335654 /nfs/dbraw/zinc/33/56/54/179335654.db2.gz TTWSZXBTSWVCFV-JQWIXIFHSA-N 0 0 246.310 1.451 10 0 BDAERN C=CC(=O)Nc1cccc(NC(N)=O)c1 ZINC000037011994 348010398 /nfs/dbraw/zinc/01/03/98/348010398.db2.gz IWPQRRHERSUSPD-UHFFFAOYSA-N 0 0 205.217 1.302 10 0 BDAERN CC1(C)[C@H](O)C[C@@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253102916 348010606 /nfs/dbraw/zinc/01/06/06/348010606.db2.gz RLUWSKNCGPRWAO-HPENLJRUSA-N 0 0 223.316 1.308 10 0 BDAERN CC1(C)[C@H](O)C[C@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253102919 348010742 /nfs/dbraw/zinc/01/07/42/348010742.db2.gz RLUWSKNCGPRWAO-RCZSTQMZSA-N 0 0 223.316 1.308 10 0 BDAERN CC[C@H](C)N(C[C@@H](O)CO)C(=O)OC(C)(C)C ZINC000669381662 537996205 /nfs/dbraw/zinc/99/62/05/537996205.db2.gz QMSQQBUEZVJWSX-VHSXEESVSA-N 0 0 247.335 1.375 10 0 BDAERN COc1cc(NC(=O)C(C)C)cnc1N ZINC000616570857 348075755 /nfs/dbraw/zinc/07/57/55/348075755.db2.gz DBRTXOPVOTZNIK-UHFFFAOYSA-N 0 0 209.249 1.267 10 0 BDAERN Cc1ccccc1[C@H](C)n1nnnc1C[NH3+] ZINC000054747895 179341097 /nfs/dbraw/zinc/34/10/97/179341097.db2.gz IUQFSGUDRAFZJN-VIFPVBQESA-N 0 0 217.276 1.050 10 0 BDAERN Cc1cccnc1-c1nnc([C@@H](C)N)o1 ZINC000051813794 179357472 /nfs/dbraw/zinc/35/74/72/179357472.db2.gz ARUAQIIULWUYBC-SSDOTTSWSA-N 0 0 204.233 1.460 10 0 BDAERN Cc1ccc(N2CCOCC2=O)cc1O ZINC000725244418 537997851 /nfs/dbraw/zinc/99/78/51/537997851.db2.gz OYUSBBYUJODTLW-UHFFFAOYSA-N 0 0 207.229 1.064 10 0 BDAERN Cc1cccnc1C(=O)N1[C@H](C)COC[C@H]1C ZINC000267403663 179363772 /nfs/dbraw/zinc/36/37/72/179363772.db2.gz QAWBBNVEOFCPIP-GHMZBOCLSA-N 0 0 234.299 1.639 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]1(COC)C1CC1 ZINC000669382326 537999428 /nfs/dbraw/zinc/99/94/28/537999428.db2.gz GHAHKEHFRYCTSJ-GHMZBOCLSA-N 0 0 214.261 1.134 10 0 BDAERN COC(=O)[C@]1(C)O[C@@]1(C)C[C@H]1CCOC1 ZINC000669382282 538000182 /nfs/dbraw/zinc/00/01/82/538000182.db2.gz DHUCRYSLKGAKCY-MIMYLULJSA-N 0 0 214.261 1.134 10 0 BDAERN OCCCc1cnn(-c2ccccn2)c1 ZINC000054669851 348258424 /nfs/dbraw/zinc/25/84/24/348258424.db2.gz VYUBQJZOQHUCRJ-UHFFFAOYSA-N 0 0 203.245 1.192 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]1(C)C[C@H]1CCCO1 ZINC000669382294 538001236 /nfs/dbraw/zinc/00/12/36/538001236.db2.gz FMFYVAYLVXKHHJ-QNSHHTMESA-N 0 0 234.679 1.453 10 0 BDAERN Cc1cccnc1NCc1nncn1C ZINC000051040982 179395228 /nfs/dbraw/zinc/39/52/28/179395228.db2.gz MAFXFPGRNKEJGM-UHFFFAOYSA-N 0 0 203.249 1.131 10 0 BDAERN Cc1cccnc1Nc1ncnc(N(C)C)c1N ZINC000040723459 179396111 /nfs/dbraw/zinc/39/61/11/179396111.db2.gz XWCFXAWAYOTRQX-UHFFFAOYSA-N 0 0 244.302 1.572 10 0 BDAERN C[NH+](C)[C@@](C)(C(=O)[O-])c1ccc(O)cc1 ZINC000037357934 348346424 /nfs/dbraw/zinc/34/64/24/348346424.db2.gz DTNNJVHHYDQVPI-LLVKDONJSA-N 0 0 209.245 1.254 10 0 BDAERN O=C([O-])[C@@H]([C@@H]1CC=CCC1)[NH+]1CCCC1 ZINC000037360430 348376571 /nfs/dbraw/zinc/37/65/71/348376571.db2.gz LTUOKHFHSJGOOO-GHMZBOCLSA-N 0 0 209.289 1.892 10 0 BDAERN CC[C@@H]1C[C@@]2(CO1)O[C@]2(Cl)C(=O)OC ZINC000669382551 538003146 /nfs/dbraw/zinc/00/31/46/538003146.db2.gz BLOMJQMQVACULW-BWVDBABLSA-N 0 0 220.652 1.062 10 0 BDAERN COC(=O)[C@@H]1O[C@]12CC[C@H]1COCC[C@@H]1C2 ZINC000669382831 538004281 /nfs/dbraw/zinc/00/42/81/538004281.db2.gz DXSCTDZLGNWRSH-WDCWCFNPSA-N 0 0 226.272 1.134 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12COC[C@@H]2C(C)C ZINC000669382859 538004361 /nfs/dbraw/zinc/00/43/61/538004361.db2.gz FIBFHCSOKWWUTO-JLLWLGSASA-N 0 0 228.288 1.380 10 0 BDAERN C[C@@H](O)Cc1cc(N)n(-c2ccccc2)n1 ZINC000204996798 348438147 /nfs/dbraw/zinc/43/81/47/348438147.db2.gz BZGSHGNJMFVNSJ-SECBINFHSA-N 0 0 217.272 1.378 10 0 BDAERN CCOC[C@@]1(C)O[C@@]1(CC)C(=O)OC ZINC000669382846 538005267 /nfs/dbraw/zinc/00/52/67/538005267.db2.gz FDNACNNWMZVPEA-ZJUUUORDSA-N 0 0 202.250 1.134 10 0 BDAERN Cc1ccnc2[nH]c(Cn3cc(N)cn3)nc21 ZINC000104227499 179469612 /nfs/dbraw/zinc/46/96/12/179469612.db2.gz NKMZQSZCJKVRMR-UHFFFAOYSA-N 0 0 228.259 1.093 10 0 BDAERN Cc1cc(NN)c2c(n1)onc2C(C)C ZINC000669382873 538005638 /nfs/dbraw/zinc/00/56/38/538005638.db2.gz FJYYAHKZQYEPSX-UHFFFAOYSA-N 0 0 206.249 1.940 10 0 BDAERN O=C1OC[C@@H]2c3ccccc3C(=O)CN12 ZINC000308778852 348548222 /nfs/dbraw/zinc/54/82/22/348548222.db2.gz MMTCIRDWIVSFQI-SECBINFHSA-N 0 0 203.197 1.376 10 0 BDAERN Cc1ccncc1NC(=O)C(=O)N[C@H](C)C1CC1 ZINC000105527913 179490916 /nfs/dbraw/zinc/49/09/16/179490916.db2.gz ZMPBEFXUTXZVED-SECBINFHSA-N 0 0 247.298 1.243 10 0 BDAERN CCOC(=O)C1=C[C@H](CC)[C@@H](OC)O1 ZINC000584657982 490178572 /nfs/dbraw/zinc/17/85/72/490178572.db2.gz HICXSRIQWUGDJC-XVKPBYJWSA-N 0 0 200.234 1.462 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12CCC[C@H]2OC ZINC000669383163 538007893 /nfs/dbraw/zinc/00/78/93/538007893.db2.gz NQJFLORUPPXBQY-IEBDPFPHSA-N 0 0 214.261 1.276 10 0 BDAERN Cc1cccc(NCCS(C)(=O)=O)c1 ZINC000037491429 348622869 /nfs/dbraw/zinc/62/28/69/348622869.db2.gz OHLHZIYSNFKWOK-UHFFFAOYSA-N 0 0 213.302 1.452 10 0 BDAERN Cc1cnc(NC(=O)c2ccc(N)nn2)s1 ZINC000050698819 179630919 /nfs/dbraw/zinc/63/09/19/179630919.db2.gz HALQOBKFVBALBL-UHFFFAOYSA-N 0 0 235.272 1.076 10 0 BDAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCC1=O ZINC000253310033 348704665 /nfs/dbraw/zinc/70/46/65/348704665.db2.gz TYJCDCBADTZMKG-CHWFTXMASA-N 0 0 221.300 1.470 10 0 BDAERN C/C=C/CN1c2ccc(N)cc2CC1=O ZINC000725247296 538011260 /nfs/dbraw/zinc/01/12/60/538011260.db2.gz IBZNCMQBBCOAPA-NSCUHMNNSA-N 0 0 202.257 1.734 10 0 BDAERN CC[C@@]1(COC)O[C@]1(CC)C(=O)OC ZINC000669383655 538011445 /nfs/dbraw/zinc/01/14/45/538011445.db2.gz JOPYLQJVEXBIQJ-VHSXEESVSA-N 0 0 202.250 1.134 10 0 BDAERN CCOC1CCC2(CC1)O[C@@]2(Cl)C(=O)OC ZINC000669384020 538013785 /nfs/dbraw/zinc/01/37/85/538013785.db2.gz MIPNCEHESSOKFR-RFBVYIQQSA-N 0 0 248.706 1.843 10 0 BDAERN Cn1ncc(N)c1-c1ccc(F)cc1F ZINC000106890994 538011914 /nfs/dbraw/zinc/01/19/14/538011914.db2.gz XMWTXJZTVCEVRJ-UHFFFAOYSA-N 0 0 209.199 1.948 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@@]12CCC[C@H](OC)CC2 ZINC000669383924 538014231 /nfs/dbraw/zinc/01/42/31/538014231.db2.gz LWFDZBCWQLABSK-GDPRMGEGSA-N 0 0 248.706 1.843 10 0 BDAERN CC(=O)CC(=O)N[C@@H]1CC[C@H](C)[C@H](C)C1 ZINC000251822074 362931714 /nfs/dbraw/zinc/93/17/14/362931714.db2.gz MXXREEQCNJZANS-IQJOONFLSA-N 0 0 211.305 1.906 10 0 BDAERN C[NH2+][C@H](C)C(=O)NCCCOC1CCCCC1 ZINC000054076232 348879307 /nfs/dbraw/zinc/87/93/07/348879307.db2.gz RQSMQYCFAOVZDE-LLVKDONJSA-N 0 0 242.363 1.450 10 0 BDAERN C[NH2+][C@H](C)C(=O)N(C)[C@H]1CCC[C@H](C)C1 ZINC000054076568 348879529 /nfs/dbraw/zinc/87/95/29/348879529.db2.gz IIQJOKFJRWVCFD-AXFHLTTASA-N 0 0 212.337 1.631 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12C[C@H](C)O[C@H]2C ZINC000669384572 538017129 /nfs/dbraw/zinc/01/71/29/538017129.db2.gz YFYBWQBYSGMCLD-HLFFCZDVSA-N 0 0 214.261 1.275 10 0 BDAERN Nc1c(-c2cnccn2)cnn1C1CC1 ZINC000669384907 538017985 /nfs/dbraw/zinc/01/79/85/538017985.db2.gz MSCKFXJVLHBJGF-UHFFFAOYSA-N 0 0 201.233 1.257 10 0 BDAERN CC[C@@H](C)C(=O)C[C@@H](C(=O)OC)C(=O)C1CC1 ZINC000725248390 538016153 /nfs/dbraw/zinc/01/61/53/538016153.db2.gz TWZZHSCOJQXRNQ-PSASIEDQSA-N 0 0 240.299 1.760 10 0 BDAERN O=C(C1CC1)N1CCC(O)(C2CC2)CC1 ZINC000669385046 538018979 /nfs/dbraw/zinc/01/89/79/538018979.db2.gz VEPKRKZWYDIRBD-UHFFFAOYSA-N 0 0 209.289 1.160 10 0 BDAERN CCCN(CC)c1nc2nc[nH]c2c(N)n1 ZINC000669385094 538019775 /nfs/dbraw/zinc/01/97/75/538019775.db2.gz XTIHXWDBCUKMJR-UHFFFAOYSA-N 0 0 220.280 1.123 10 0 BDAERN C[C@H]1CC[C@@H](O)CN1Cc1cncc(F)c1 ZINC000399258783 323202238 /nfs/dbraw/zinc/20/22/38/323202238.db2.gz SBYITPRWBDYRBE-JOYOIKCWSA-N 0 0 224.279 1.566 10 0 BDAERN Cc1cnn([C@H]2CCCN(C(=O)N(C)C)C2)c1 ZINC000111426479 179748251 /nfs/dbraw/zinc/74/82/51/179748251.db2.gz UTTXCIZQJGDDJF-NSHDSACASA-N 0 0 236.319 1.510 10 0 BDAERN Cc1cnc(Cn2nc(C)c(N)c2C)s1 ZINC000725249852 538022834 /nfs/dbraw/zinc/02/28/34/538022834.db2.gz LGWYOALHNDBAMB-UHFFFAOYSA-N 0 0 222.317 1.895 10 0 BDAERN Cc1nn(Cc2cscn2)c(C)c1N ZINC000725250020 538022903 /nfs/dbraw/zinc/02/29/03/538022903.db2.gz RCFIOPNYNSTTFG-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN Nc1cnn(C[C@H]2CCC(F)(F)C2)n1 ZINC000725250308 538024136 /nfs/dbraw/zinc/02/41/36/538024136.db2.gz GTBNTBKLPHLKPC-LURJTMIESA-N 0 0 202.208 1.296 10 0 BDAERN Cc1csc(-c2cnc(C)nc2N)n1 ZINC000062329470 179761246 /nfs/dbraw/zinc/76/12/46/179761246.db2.gz FVALEWBAFKLBIT-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN CCOc1ccc([C@@H](O)C[C@@H]2CO2)cc1 ZINC000616573030 349064410 /nfs/dbraw/zinc/06/44/10/349064410.db2.gz YOPOTHLMUDWIKY-NEPJUHHUSA-N 0 0 208.257 1.908 10 0 BDAERN C=CC(=O)NC[C@@H]1CCNc2ccccc21 ZINC000616572981 349064455 /nfs/dbraw/zinc/06/44/55/349064455.db2.gz VPVIAVYMZMYZGX-JTQLQIEISA-N 0 0 216.284 1.888 10 0 BDAERN C=CC(=O)N1CCN[C@H](c2ccc(F)cc2)C1 ZINC000616573055 349064577 /nfs/dbraw/zinc/06/45/77/349064577.db2.gz WDPSULGRZWKYOM-LBPRGKRZSA-N 0 0 234.274 1.485 10 0 BDAERN COc1cccc([C@@H](O)CC[C@H]2CO2)c1 ZINC000616573182 349067106 /nfs/dbraw/zinc/06/71/06/349067106.db2.gz YTHXDWOSMZAGRA-RYUDHWBXSA-N 0 0 208.257 1.908 10 0 BDAERN O=Cc1cc(=O)[nH]c(-c2ccccc2F)n1 ZINC000616577317 349113406 /nfs/dbraw/zinc/11/34/06/349113406.db2.gz TXEVEWUESWLBCJ-UHFFFAOYSA-N 0 0 218.187 1.801 10 0 BDAERN CC1(C)C[C@@H](n2ncc(N)n2)C(C)(C)O1 ZINC000725251163 538030127 /nfs/dbraw/zinc/03/01/27/538030127.db2.gz YBTQUFWWFZAQIS-SSDOTTSWSA-N 0 0 210.281 1.379 10 0 BDAERN Cc1[nH]nc(C(=O)N2CCC[C@@H](C)C2)c1N ZINC000050305288 179815763 /nfs/dbraw/zinc/81/57/63/179815763.db2.gz LOEHAFAMTVYWIJ-SSDOTTSWSA-N 0 0 222.292 1.172 10 0 BDAERN Cc1n[nH]cc1NC(=O)c1ccccc1 ZINC000049476751 179860979 /nfs/dbraw/zinc/86/09/79/179860979.db2.gz NAQVDZZHIMHXDY-UHFFFAOYSA-N 0 0 201.229 1.970 10 0 BDAERN COc1nn(-c2ccccc2Cl)c(=O)o1 ZINC000060186566 349275379 /nfs/dbraw/zinc/27/53/79/349275379.db2.gz HQWUYCLWROXOEQ-UHFFFAOYSA-N 0 0 226.619 1.488 10 0 BDAERN CCc1sc([C@H]([NH3+])CC)nc1C(=O)[O-] ZINC000725253624 538037221 /nfs/dbraw/zinc/03/72/21/538037221.db2.gz VJAXUJLPOODZGU-RXMQYKEDSA-N 0 0 214.290 1.814 10 0 BDAERN C[C@H]1CC[C@@H](O)CN1C(=O)C1CC(C)(C)C1 ZINC000422034880 192413680 /nfs/dbraw/zinc/41/36/80/192413680.db2.gz OMRARWCLPPOQEV-GXSJLCMTSA-N 0 0 225.332 1.794 10 0 BDAERN CCc1sc([C@@H]([NH3+])CC)nc1C(=O)[O-] ZINC000725253636 538039290 /nfs/dbraw/zinc/03/92/90/538039290.db2.gz VJAXUJLPOODZGU-YFKPBYRVSA-N 0 0 214.290 1.814 10 0 BDAERN O=C([O-])c1cccc2c3c([nH]c21)C[NH2+]CC3 ZINC000725253845 538039526 /nfs/dbraw/zinc/03/95/26/538039526.db2.gz MALWEKSXFHRFFU-UHFFFAOYSA-N 0 0 216.240 1.512 10 0 BDAERN CC(=O)[C@@H]1CNc2ccccc2N1C(C)=O ZINC000616583622 349317293 /nfs/dbraw/zinc/31/72/93/349317293.db2.gz DXOAIXLQDBLGLT-LBPRGKRZSA-N 0 0 218.256 1.423 10 0 BDAERN CC(C)[C@@H]1C[C@H]2C[C@@H](C(=O)[O-])CC[N@@H+]2C1 ZINC000725254116 538042593 /nfs/dbraw/zinc/04/25/93/538042593.db2.gz JCNOGUXMQVWWHA-HBNTYKKESA-N 0 0 211.305 1.828 10 0 BDAERN Cc1nc(C)c([C@@H](O)c2cn[nH]c2)s1 ZINC000725253765 538039807 /nfs/dbraw/zinc/03/98/07/538039807.db2.gz KOTZCKHXXRYCQR-QMMMGPOBSA-N 0 0 209.274 1.565 10 0 BDAERN Cc1nc(C)c([C@H](C)Nc2cn[nH]c2)c(=O)[nH]1 ZINC000037643010 179920021 /nfs/dbraw/zinc/92/00/21/179920021.db2.gz NHACNYSXESFSIU-ZETCQYMHSA-N 0 0 233.275 1.283 10 0 BDAERN Cc1nc(C)c([C@H](C)[NH2+]CC(=O)[O-])s1 ZINC000040518769 179920837 /nfs/dbraw/zinc/92/08/37/179920837.db2.gz UCGMSUIFIXPAPT-YFKPBYRVSA-N 0 0 214.290 1.495 10 0 BDAERN O[C@H](Cc1ccsc1)c1ccnnc1 ZINC000159325663 350022595 /nfs/dbraw/zinc/02/25/95/350022595.db2.gz UHFPMOYMRXSDKY-SNVBAGLBSA-N 0 0 206.270 1.814 10 0 BDAERN O=S(=O)([O-])c1ccc(C[NH+]2CCCC2)cc1 ZINC000058824789 191000616 /nfs/dbraw/zinc/00/06/16/191000616.db2.gz JRYNPKUDPLGRRK-UHFFFAOYSA-N 0 0 241.312 1.529 10 0 BDAERN CN1CN2C=CC=C[C@H]2C(=O)[C@H]1CCCl ZINC000257351531 349415716 /nfs/dbraw/zinc/41/57/16/349415716.db2.gz FQUUBMNHONWZNL-ZJUUUORDSA-N 0 0 226.707 1.210 10 0 BDAERN C[C@@H]1[C@H](C)[NH2+]C[C@H](C)N1C(=O)C(F)(F)F ZINC000401291755 350034639 /nfs/dbraw/zinc/03/46/39/350034639.db2.gz LUWBAMMZJCGSST-LYFYHCNISA-N 0 0 224.226 1.146 10 0 BDAERN CCc1noc([C@@H](C)N[C@@H](C)COC)n1 ZINC000382330655 350109963 /nfs/dbraw/zinc/10/99/63/350109963.db2.gz FOHZMPYNAXMXLX-JGVFFNPUSA-N 0 0 213.281 1.318 10 0 BDAERN Cc1nc(S(=O)(=O)CCOC(C)C)oc1C ZINC000083025313 180028879 /nfs/dbraw/zinc/02/88/79/180028879.db2.gz MBPFUCPGSLFCRF-UHFFFAOYSA-N 0 0 247.316 1.490 10 0 BDAERN Cc1nc(NC2CCCC2)n2c(=O)[nH]nc2c1C ZINC000057346328 180016517 /nfs/dbraw/zinc/01/65/17/180016517.db2.gz XNOKLWDNLYKTJT-UHFFFAOYSA-N 0 0 247.302 1.389 10 0 BDAERN COC1(C(=O)c2cnn(C)c2)CCCC1 ZINC000128739247 350094409 /nfs/dbraw/zinc/09/44/09/350094409.db2.gz NEHXIZOZLIFPDM-UHFFFAOYSA-N 0 0 208.261 1.562 10 0 BDAERN Cc1nc(OC(F)F)cc(OC(F)F)n1 ZINC000045817409 180027345 /nfs/dbraw/zinc/02/73/45/180027345.db2.gz PQRZMGNGFPOWFT-UHFFFAOYSA-N 0 0 226.129 1.988 10 0 BDAERN Cc1nc(C)n(-c2cc(Cl)nc(C)n2)n1 ZINC000052837617 179986845 /nfs/dbraw/zinc/98/68/45/179986845.db2.gz WUSNGPFNMLRPKX-UHFFFAOYSA-N 0 0 223.667 1.636 10 0 BDAERN N[C@H](c1ccc(O)cc1)c1ncccn1 ZINC000725255081 538049944 /nfs/dbraw/zinc/04/99/44/538049944.db2.gz QTYSKMHBPGEXQV-SNVBAGLBSA-N 0 0 201.229 1.230 10 0 BDAERN Cc1nc([C@@H](C)NCCn2cncn2)cs1 ZINC000269397620 180037686 /nfs/dbraw/zinc/03/76/86/180037686.db2.gz FHJQECQBYHZHLX-MRVPVSSYSA-N 0 0 237.332 1.394 10 0 BDAERN Cc1nc([C@H](N)c2ccc(F)cc2F)no1 ZINC000036762214 180056021 /nfs/dbraw/zinc/05/60/21/180056021.db2.gz DCDABDSBWSFJRS-SECBINFHSA-N 0 0 225.198 1.704 10 0 BDAERN CC(C)(C)n1nccc1Nc1cncc(CO)n1 ZINC000091301735 191024754 /nfs/dbraw/zinc/02/47/54/191024754.db2.gz FNEJMGNXGHLKON-UHFFFAOYSA-N 0 0 247.302 1.664 10 0 BDAERN COC(=O)Cc1cccc(N2CC(F)(F)C2)n1 ZINC000219520334 350130362 /nfs/dbraw/zinc/13/03/62/350130362.db2.gz RXEDXJUJXQGKAS-UHFFFAOYSA-N 0 0 242.225 1.252 10 0 BDAERN CCCc1ccc2c(c1)C[NH2+][C@H](C(=O)[O-])C2 ZINC000725255857 538054330 /nfs/dbraw/zinc/05/43/30/538054330.db2.gz OJZBRANDTCZMAA-LBPRGKRZSA-N 0 0 219.284 1.738 10 0 BDAERN COC(=O)[C@@H]1C(=O)Nc2c1cccc2C ZINC000725256202 538055469 /nfs/dbraw/zinc/05/54/69/538055469.db2.gz XEJSHJFKOLIPIR-QMMMGPOBSA-N 0 0 205.213 1.204 10 0 BDAERN Cc1nc2cc(NCCCO)c(N)cc2s1 ZINC000035342687 180084399 /nfs/dbraw/zinc/08/43/99/180084399.db2.gz LHLRWGRUSHCKGP-UHFFFAOYSA-N 0 0 237.328 1.981 10 0 BDAERN Nc1cn2c(n1)C[C@@H](C(F)(F)F)CC2 ZINC000409436589 350137541 /nfs/dbraw/zinc/13/75/41/350137541.db2.gz LGFPXAJLLUGXDD-YFKPBYRVSA-N 0 0 205.183 1.590 10 0 BDAERN COC(=O)c1cn(C[C@H]2CCC(F)(F)C2)nn1 ZINC000304204517 350144310 /nfs/dbraw/zinc/14/43/10/350144310.db2.gz ZCNQEIRQIMMURK-ZETCQYMHSA-N 0 0 245.229 1.500 10 0 BDAERN CC(C)[N@@H+](Cc1oncc1C(=O)[O-])CC1CC1 ZINC000304589040 350157287 /nfs/dbraw/zinc/15/72/87/350157287.db2.gz KRJLLJRZJCIUIL-UHFFFAOYSA-N 0 0 238.287 1.993 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NCc1cccn1C ZINC000083475949 180110871 /nfs/dbraw/zinc/11/08/71/180110871.db2.gz OTCFCCMSWFZLNH-LBPRGKRZSA-N 0 0 245.330 1.550 10 0 BDAERN COCCOc1nc(C(F)(F)F)ccc1N ZINC000220063679 350160085 /nfs/dbraw/zinc/16/00/85/350160085.db2.gz CFANMYOUCZYEBI-UHFFFAOYSA-N 0 0 236.193 1.708 10 0 BDAERN Cc1nc2ccc3[nH]c(=O)[nH]c3c2s1 ZINC000201086913 180100431 /nfs/dbraw/zinc/10/04/31/180100431.db2.gz SWCLXLGVWJHXOT-UHFFFAOYSA-N 0 0 205.242 1.774 10 0 BDAERN CCc1[nH]oc2nc(-c3ccnn3C)cc(=O)c1-2 ZINC000725257316 538063677 /nfs/dbraw/zinc/06/36/77/538063677.db2.gz KKUAZTZMFQJKBT-UHFFFAOYSA-N 0 0 244.254 1.891 10 0 BDAERN CCCc1noc(C[C@@H](O)c2ccnn2C)n1 ZINC000725257437 538064114 /nfs/dbraw/zinc/06/41/14/538064114.db2.gz PDUQYDFKBNCEDV-SECBINFHSA-N 0 0 236.275 1.032 10 0 BDAERN Cc1ncc(/C=C/C(=O)N[C@@H]2C[C@@H]2C)s1 ZINC000112285686 180123446 /nfs/dbraw/zinc/12/34/46/180123446.db2.gz YLZGUDQJPVNPNR-HNDPONMCSA-N 0 0 222.313 1.989 10 0 BDAERN O=Cc1ccc2c(c1)CCC21OCCO1 ZINC000098181460 191061851 /nfs/dbraw/zinc/06/18/51/191061851.db2.gz XWXCHFBHCGXDJI-UHFFFAOYSA-N 0 0 204.225 1.645 10 0 BDAERN Cc1ncc(CO)c(C(F)(F)F)c1O ZINC000001690936 180160623 /nfs/dbraw/zinc/16/06/23/180160623.db2.gz YYEAXFSAZDBXER-UHFFFAOYSA-N 0 0 207.151 1.607 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)C1CC1 ZINC000038095074 180163868 /nfs/dbraw/zinc/16/38/68/180163868.db2.gz QPWQMQOLOWKZFU-UHFFFAOYSA-N 0 0 205.261 1.207 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCc1ccccc1 ZINC000038094922 180164132 /nfs/dbraw/zinc/16/41/32/180164132.db2.gz SHCKJYQXQICVQX-UHFFFAOYSA-N 0 0 241.294 1.902 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H](C)C(C)C ZINC000038095056 180164196 /nfs/dbraw/zinc/16/41/96/180164196.db2.gz CRNROOMWIQYNMG-QMMMGPOBSA-N 0 0 221.304 1.747 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)[C@H](C)C1CC1 ZINC000038095179 180164282 /nfs/dbraw/zinc/16/42/82/180164282.db2.gz IKLOTCTUSOQXMU-SECBINFHSA-N 0 0 233.315 1.843 10 0 BDAERN CCC[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257807 538068275 /nfs/dbraw/zinc/06/82/75/538068275.db2.gz XQOCKKOAEJECET-MRVPVSSYSA-N 0 0 234.307 1.622 10 0 BDAERN Cc1nccc(CNc2cc(Cl)ncn2)n1 ZINC000044984540 180192519 /nfs/dbraw/zinc/19/25/19/180192519.db2.gz ZOXKAVJFBAHHAG-UHFFFAOYSA-N 0 0 235.678 1.841 10 0 BDAERN Cc1nn2c([nH]c(=O)cc2-c2ccnn2C)c1C ZINC000725257885 538070352 /nfs/dbraw/zinc/07/03/52/538070352.db2.gz YYQZUZYFBOPVHH-UHFFFAOYSA-N 0 0 243.270 1.452 10 0 BDAERN Cc1nccc(NC[C@H]2CCC[C@H]2O)n1 ZINC000084233818 180201807 /nfs/dbraw/zinc/20/18/07/180201807.db2.gz FKTVYBNLDSRDFY-NXEZZACHSA-N 0 0 207.277 1.358 10 0 BDAERN Cc1ncccc1-c1nnc([C@H](C)N)o1 ZINC000083344172 180208906 /nfs/dbraw/zinc/20/89/06/180208906.db2.gz MOGHDVKBMYXSAH-LURJTMIESA-N 0 0 204.233 1.460 10 0 BDAERN COCn1cnc2c(C)csc2c1=O ZINC000222227080 350233595 /nfs/dbraw/zinc/23/35/95/350233595.db2.gz UUSBTRAUASDZSH-UHFFFAOYSA-N 0 0 210.258 1.370 10 0 BDAERN Cc1nccn1-c1ncccc1C(N)=S ZINC000019425929 180231509 /nfs/dbraw/zinc/23/15/09/180231509.db2.gz VSLFUCUMWZFVCV-UHFFFAOYSA-N 0 0 218.285 1.210 10 0 BDAERN Cc1nccn1CC(=O)Nc1cccc(N)c1 ZINC000022171214 180231802 /nfs/dbraw/zinc/23/18/02/180231802.db2.gz KZGWITSKZPNRTI-UHFFFAOYSA-N 0 0 230.271 1.412 10 0 BDAERN Cc1nccn1CCC(=O)Nc1cccc(N)c1 ZINC000022178456 180232090 /nfs/dbraw/zinc/23/20/90/180232090.db2.gz ZNOAYNIZQJZGBR-UHFFFAOYSA-N 0 0 244.298 1.803 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)N1CCC(C)(C)C1 ZINC000128798849 350224776 /nfs/dbraw/zinc/22/47/76/350224776.db2.gz WXQXXFTYSABQNR-UWVGGRQHSA-N 0 0 226.320 1.605 10 0 BDAERN Cc1cc(C[NH3+])cc2c1O[C@H](C)[C@@H](C(=O)[O-])C2 ZINC000725258921 538077523 /nfs/dbraw/zinc/07/75/23/538077523.db2.gz AQQGLBAOONUBIX-KCJUWKMLSA-N 0 0 235.283 1.478 10 0 BDAERN O=CN1CCO[C@@H](c2ccc(O)c(Cl)c2)C1 ZINC000222888681 350255190 /nfs/dbraw/zinc/25/51/90/350255190.db2.gz CVJHHQPIJZDXPM-LLVKDONJSA-N 0 0 241.674 1.575 10 0 BDAERN Cc1nccn1CCSc1ccncc1N ZINC000049330709 180261704 /nfs/dbraw/zinc/26/17/04/180261704.db2.gz QQEGDPLBBFDERD-UHFFFAOYSA-N 0 0 234.328 1.961 10 0 BDAERN Cc1nccn1CC[S@](=O)c1ccc(N)cc1 ZINC000049331625 180262891 /nfs/dbraw/zinc/26/28/91/180262891.db2.gz XCEULAOKYZNHLW-QGZVFWFLSA-N 0 0 249.339 1.582 10 0 BDAERN Cc1nccn1CCSc1ncccc1N ZINC000049330711 180263449 /nfs/dbraw/zinc/26/34/49/180263449.db2.gz KOVJHOSCBLHIES-UHFFFAOYSA-N 0 0 234.328 1.961 10 0 BDAERN Cc1nccn1CCn1ncc2ccc(N)cc21 ZINC000049330488 180266310 /nfs/dbraw/zinc/26/63/10/180266310.db2.gz AGABIMCNMGURQX-UHFFFAOYSA-N 0 0 241.298 1.824 10 0 BDAERN Cc1nccn1C[C@H]1CCCN1Cc1ncc[nH]1 ZINC000178755572 180269271 /nfs/dbraw/zinc/26/92/71/180269271.db2.gz HYKKWIQRHLJMQW-GFCCVEGCSA-N 0 0 245.330 1.579 10 0 BDAERN Cc1nccn1[C@H](C)C(=O)NCCC(C)C ZINC000104294376 180270900 /nfs/dbraw/zinc/27/09/00/180270900.db2.gz LFTGHKNFXLSQGQ-SNVBAGLBSA-N 0 0 223.320 1.915 10 0 BDAERN Cc1ncn(Cc2nnc(C(C)C)n2C)c1C ZINC000171992807 180289100 /nfs/dbraw/zinc/28/91/00/180289100.db2.gz GAKVXJGLVOAVBI-UHFFFAOYSA-N 0 0 233.319 1.800 10 0 BDAERN Cc1ncnc(NCc2ccccc2)c1N ZINC000026475043 180291067 /nfs/dbraw/zinc/29/10/67/180291067.db2.gz GAKJBVVKZUKARU-UHFFFAOYSA-N 0 0 214.272 1.979 10 0 BDAERN CC[C@@H]1CCCN1c1n[nH]c(=S)n1C ZINC000037914887 350291218 /nfs/dbraw/zinc/29/12/18/350291218.db2.gz QAJCSKFTJWTDKY-SSDOTTSWSA-N 0 0 212.322 1.856 10 0 BDAERN Cc1ncn(-c2ccc(N)c(C(N)=O)c2)c1C ZINC000051927535 180286137 /nfs/dbraw/zinc/28/61/37/180286137.db2.gz OVDKNEZOFSBQAA-UHFFFAOYSA-N 0 0 230.271 1.170 10 0 BDAERN Cc1ncoc1C(=O)Nc1ccccc1N ZINC000125871638 180301298 /nfs/dbraw/zinc/30/12/98/180301298.db2.gz FNKIVMIDXSOYMB-UHFFFAOYSA-N 0 0 217.228 1.818 10 0 BDAERN CCCCOC(=O)[C@@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 ZINC000222210094 350361641 /nfs/dbraw/zinc/36/16/41/350361641.db2.gz GAXNNERYNZQXNN-NXEZZACHSA-N 0 0 243.303 1.030 10 0 BDAERN Cc1ncsc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084226960 180305433 /nfs/dbraw/zinc/30/54/33/180305433.db2.gz BFTPCVSJZHOYFJ-RKDXNWHRSA-N 0 0 240.328 1.342 10 0 BDAERN CCCn1nc(C(=O)OCC)c(COC)c1N ZINC000725265326 538091441 /nfs/dbraw/zinc/09/14/41/538091441.db2.gz BPCZMPLADWOLDV-UHFFFAOYSA-N 0 0 241.291 1.198 10 0 BDAERN C[C@@H]1CC[C@H](NC(=S)NN)[C@@H](C)C1 ZINC000226191147 350407088 /nfs/dbraw/zinc/40/70/88/350407088.db2.gz RAWSIMGWLNJDSV-CSMHCCOUSA-N 0 0 201.339 1.149 10 0 BDAERN Cc1nn(-c2ncccn2)c(C)c1[C@@H](C)O ZINC000072415703 180332944 /nfs/dbraw/zinc/33/29/44/180332944.db2.gz WKGBCDWBVWETGV-SECBINFHSA-N 0 0 218.260 1.332 10 0 BDAERN NC(=O)N[C@H]1CCCc2cc(F)ccc21 ZINC000158110385 538090820 /nfs/dbraw/zinc/09/08/20/538090820.db2.gz LSCGCGRCSHMBAD-JTQLQIEISA-N 0 0 208.236 1.871 10 0 BDAERN O=C(NCCCO)[C@@H]1C[C@H]1C1CCCCC1 ZINC000162803149 350433428 /nfs/dbraw/zinc/43/34/28/350433428.db2.gz XNQJIAYWXHBQJN-NWDGAFQWSA-N 0 0 225.332 1.701 10 0 BDAERN Cc1nn(C)c(C)c1N[C@H](C)c1cc[nH]n1 ZINC000037906820 180345662 /nfs/dbraw/zinc/34/56/62/180345662.db2.gz LUVGCRZTMRXBFV-SSDOTTSWSA-N 0 0 219.292 1.933 10 0 BDAERN Cc1nn(C)c(N[C@H](C)[C@@H]2CCCO2)c1N ZINC000036749416 180360373 /nfs/dbraw/zinc/36/03/73/180360373.db2.gz AXQVJGZZQDMDKB-APPZFPTMSA-N 0 0 224.308 1.290 10 0 BDAERN Cc1nn(C)c(N[C@H](C)Cc2ccco2)c1N ZINC000042586981 180360652 /nfs/dbraw/zinc/36/06/52/180360652.db2.gz CUBWLSMEHOCHGN-MRVPVSSYSA-N 0 0 234.303 1.947 10 0 BDAERN Cc1nn(C)c(Sc2nncs2)c1N ZINC000036749643 180361389 /nfs/dbraw/zinc/36/13/89/180361389.db2.gz NUFCDJWGVRNAEF-UHFFFAOYSA-N 0 0 227.318 1.313 10 0 BDAERN O=C([O-])c1ccccc1[C@H]1CC[NH2+]CCO1 ZINC000616592591 350467929 /nfs/dbraw/zinc/46/79/29/350467929.db2.gz CPZMBSNIGQMXBX-LLVKDONJSA-N 0 0 221.256 1.436 10 0 BDAERN Cc1nn(CC(=O)N2C[C@@H]3CC[C@H]2C3)c(C)c1N ZINC000049715796 180385372 /nfs/dbraw/zinc/38/53/72/180385372.db2.gz WXRFESMTEJNRBM-MNOVXSKESA-N 0 0 248.330 1.093 10 0 BDAERN CC(C)(C)c1cc(-c2noc(CN)n2)no1 ZINC000409424850 350475825 /nfs/dbraw/zinc/47/58/25/350475825.db2.gz YTXKAMRIDPCYBB-UHFFFAOYSA-N 0 0 222.248 1.481 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CCC[C@@]2(COC)C1 ZINC000409426401 350476854 /nfs/dbraw/zinc/47/68/54/350476854.db2.gz CFPRPUWNSGENNS-LOWVWBTDSA-N 0 0 241.331 1.598 10 0 BDAERN OCc1cn(CC2CC2)nc1-c1ccccn1 ZINC000409437192 350480497 /nfs/dbraw/zinc/48/04/97/350480497.db2.gz FFHCLNOZPRUFFZ-UHFFFAOYSA-N 0 0 229.283 1.847 10 0 BDAERN CN[C@@H](c1noc(C)n1)c1ccccn1 ZINC000409439214 350481257 /nfs/dbraw/zinc/48/12/57/350481257.db2.gz GCQDEVDRTVLOPB-SECBINFHSA-N 0 0 204.233 1.082 10 0 BDAERN Cc1nn([C@@H]2CCCCC[C@H]2O)c(N)c1C ZINC000054600693 180392226 /nfs/dbraw/zinc/39/22/26/180392226.db2.gz ZQXQWKYRIFTTOV-GHMZBOCLSA-N 0 0 223.320 1.948 10 0 BDAERN COC(=O)c1cc2cc(OC)cc(N)c2[nH]1 ZINC000014986033 350495138 /nfs/dbraw/zinc/49/51/38/350495138.db2.gz BEXCNKUTCHUJJX-UHFFFAOYSA-N 0 0 220.228 1.545 10 0 BDAERN Cc1nn(CC2CCOCC2)c(N)c1Cl ZINC000052178674 180386142 /nfs/dbraw/zinc/38/61/42/180386142.db2.gz OTRTYBOULGFWAJ-UHFFFAOYSA-N 0 0 229.711 1.854 10 0 BDAERN Cc1nnc(-c2cnn(C)c2N)n1C(C)C ZINC000042030794 180395861 /nfs/dbraw/zinc/39/58/61/180395861.db2.gz VCQRCLKYEVDWJI-UHFFFAOYSA-N 0 0 220.280 1.150 10 0 BDAERN Cc1nnc(-n2nc(C)c([C@H](C)O)c2C)s1 ZINC000072415772 180395869 /nfs/dbraw/zinc/39/58/69/180395869.db2.gz LMEWUTKAHRHRBB-ZETCQYMHSA-N 0 0 238.316 1.702 10 0 BDAERN Cc1nn(CCc2ccncc2)c(C)c1N ZINC000037662882 180389355 /nfs/dbraw/zinc/38/93/55/180389355.db2.gz PFAICRZLVPUYAY-UHFFFAOYSA-N 0 0 216.288 1.720 10 0 BDAERN O=C([C@@H]1CCCCS1)N1CC[C@H](CCO)C1 ZINC000163540347 350528170 /nfs/dbraw/zinc/52/81/70/350528170.db2.gz APVOQFKKMPVAMT-MNOVXSKESA-N 0 0 243.372 1.503 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@H](C)[C@H]1CCCO1 ZINC000725266561 538094872 /nfs/dbraw/zinc/09/48/72/538094872.db2.gz OIWXWMOJCOBTQB-HTQZYQBOSA-N 0 0 239.275 1.264 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@@H]1CC[C@@H](CC)[NH2+]1 ZINC000725266593 538096176 /nfs/dbraw/zinc/09/61/76/538096176.db2.gz SDIPJAAVIHUIKN-SFYZADRCSA-N 0 0 238.291 1.185 10 0 BDAERN CC(C)OCc1ccccc1-c1nn[nH]n1 ZINC000095151055 350655372 /nfs/dbraw/zinc/65/53/72/350655372.db2.gz MUGDYRCJXPYCKF-UHFFFAOYSA-N 0 0 218.260 1.792 10 0 BDAERN Cc1cc(Cl)ccc1Cc1nn[nH]n1 ZINC000095210941 350656365 /nfs/dbraw/zinc/65/63/65/350656365.db2.gz CRQPTPQFTVTXGT-UHFFFAOYSA-N 0 0 208.652 1.752 10 0 BDAERN Cc1ccc(N2CCCC2)c(-c2nn[nH]n2)c1 ZINC000095211920 350656531 /nfs/dbraw/zinc/65/65/31/350656531.db2.gz YZKXRURQVDRIDG-UHFFFAOYSA-N 0 0 229.287 1.775 10 0 BDAERN CC(C)CNc1ncnc(N)c1Br ZINC000232658792 350662991 /nfs/dbraw/zinc/66/29/91/350662991.db2.gz JWMMTMUMLZPUTI-UHFFFAOYSA-N 0 0 245.124 1.889 10 0 BDAERN CC(C)[C@]1(C(=O)[O-])CC[N@H+](CC2(O)CCC2)C1 ZINC000575188425 350670369 /nfs/dbraw/zinc/67/03/69/350670369.db2.gz YBPOJKBXMKRHOB-ZDUSSCGKSA-N 0 0 241.331 1.334 10 0 BDAERN COc1cccc2c1C[C@H](O)[C@@H](C(F)(F)F)N2 ZINC000725267999 538099304 /nfs/dbraw/zinc/09/93/04/538099304.db2.gz DZHHVTBBPHATSH-WPRPVWTQSA-N 0 0 247.216 1.955 10 0 BDAERN O=C(N[C@H](CO)C1CCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000617314806 350724248 /nfs/dbraw/zinc/72/42/48/350724248.db2.gz FSBYCNYACYESLO-WRWGMCAJSA-N 0 0 223.316 1.310 10 0 BDAERN NC(=O)[C@H](O)c1ccc(F)cc1Br ZINC000236218088 350732077 /nfs/dbraw/zinc/73/20/77/350732077.db2.gz XIQZTDKZGPXGAU-SSDOTTSWSA-N 0 0 248.051 1.107 10 0 BDAERN Nc1cc(N2CCSCC2)sn1 ZINC000236347965 350735212 /nfs/dbraw/zinc/73/52/12/350735212.db2.gz BMFTZHIQPVZMSK-UHFFFAOYSA-N 0 0 201.320 1.279 10 0 BDAERN OC[C@@H](Nc1ncns1)C1CCCC1 ZINC000306673250 350816006 /nfs/dbraw/zinc/81/60/06/350816006.db2.gz NCTQOJJKOFRTCA-MRVPVSSYSA-N 0 0 213.306 1.501 10 0 BDAERN CCN1CCOC[C@@H]1c1ccccc1CCO ZINC000616601863 350787344 /nfs/dbraw/zinc/78/73/44/350787344.db2.gz PWSSTDIGDPJVTH-CQSZACIVSA-N 0 0 235.327 1.615 10 0 BDAERN CC(C)(C)N1CCC[C@H]1S(C)(=O)=O ZINC000616608203 350801046 /nfs/dbraw/zinc/80/10/46/350801046.db2.gz OBRVGEHTAZDSRN-MRVPVSSYSA-N 0 0 205.323 1.251 10 0 BDAERN NC(=O)N1CCC[C@H](c2cccc(CCO)c2)C1 ZINC000616610035 350807864 /nfs/dbraw/zinc/80/78/64/350807864.db2.gz FDVVVKMYYFOGKR-ZDUSSCGKSA-N 0 0 248.326 1.480 10 0 BDAERN COC(=O)N1CC[C@@H](c2ccccc2N)C1 ZINC000616611332 350810816 /nfs/dbraw/zinc/81/08/16/350810816.db2.gz IBTJOIXARFASEG-SECBINFHSA-N 0 0 220.272 1.825 10 0 BDAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1[C@H]1CCSC1 ZINC000306681371 350838365 /nfs/dbraw/zinc/83/83/65/350838365.db2.gz NXMMEOBCXGSCMP-KXUCPTDWSA-N 0 0 229.345 1.677 10 0 BDAERN C[C@@H]1CCO[C@H]1[C@@H](NN)c1ccsn1 ZINC000306682935 350839511 /nfs/dbraw/zinc/83/95/11/350839511.db2.gz TYGGYPPSBYCRTR-BWVDBABLSA-N 0 0 213.306 1.073 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1cccc(CO)c1 ZINC000616614950 350843567 /nfs/dbraw/zinc/84/35/67/350843567.db2.gz AXBSOQKQDKXILK-GFCCVEGCSA-N 0 0 234.299 1.785 10 0 BDAERN NC(=O)c1ccccc1[C@@H]1CCCCN1C(N)=O ZINC000616615613 350848882 /nfs/dbraw/zinc/84/88/82/350848882.db2.gz CORBQFZKWHKIHT-NSHDSACASA-N 0 0 247.298 1.391 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccccc1CO ZINC000616616355 350855145 /nfs/dbraw/zinc/85/51/45/350855145.db2.gz SIGFFDRAZGGSGV-LBPRGKRZSA-N 0 0 234.299 1.785 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1cccc(CCO)c1 ZINC000616616471 350855780 /nfs/dbraw/zinc/85/57/80/350855780.db2.gz VGLSCDUXBWANSU-ZDUSSCGKSA-N 0 0 248.326 1.827 10 0 BDAERN COC(=O)N1CCC[C@H](OC(F)(F)F)C1 ZINC000616617309 350863416 /nfs/dbraw/zinc/86/34/16/350863416.db2.gz NQRAORLZZXLQEP-LURJTMIESA-N 0 0 227.182 1.754 10 0 BDAERN CC(C)(C)N1CCCC[C@@H]1S(C)(=O)=O ZINC000616614118 350827795 /nfs/dbraw/zinc/82/77/95/350827795.db2.gz IWCAPEWEXGOIMT-VIFPVBQESA-N 0 0 219.350 1.642 10 0 BDAERN Cc1ncc(C(=O)[C@@H]2CCCCO2)n1C ZINC000306737887 350910307 /nfs/dbraw/zinc/91/03/07/350910307.db2.gz 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BDAERN COC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CC1 ZINC000397432411 350878868 /nfs/dbraw/zinc/87/88/68/350878868.db2.gz FNJRSXMLUGNZCF-WRWGMCAJSA-N 0 0 223.316 1.574 10 0 BDAERN O=C1CSC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000251208546 350892941 /nfs/dbraw/zinc/89/29/41/350892941.db2.gz LBUGYPLTOLEXCD-IWSPIJDZSA-N 0 0 200.303 1.470 10 0 BDAERN O[C@H](CNc1ncns1)C1CCCC1 ZINC000306725363 350894841 /nfs/dbraw/zinc/89/48/41/350894841.db2.gz KIQWIXGPCNIMLG-MRVPVSSYSA-N 0 0 213.306 1.501 10 0 BDAERN Clc1cc(NCc2ncon2)nc(Cl)n1 ZINC000306729266 350897907 /nfs/dbraw/zinc/89/79/07/350897907.db2.gz OMTJRZSCSSUVIX-UHFFFAOYSA-N 0 0 246.057 1.779 10 0 BDAERN Clc1nccc(-n2cnc(C3CC3)n2)n1 ZINC000306728913 350897944 /nfs/dbraw/zinc/89/79/44/350897944.db2.gz OATGCAZSXUCAAW-UHFFFAOYSA-N 0 0 221.651 1.588 10 0 BDAERN OCCc1cn(-c2ccc3ccccc3c2)nn1 ZINC000052221246 350970957 /nfs/dbraw/zinc/97/09/57/350970957.db2.gz BVDVBJFGYQALBS-UHFFFAOYSA-N 0 0 239.278 1.955 10 0 BDAERN CCc1nc(C)c(CNCc2cnn(C)c2C)o1 ZINC000291798507 350975521 /nfs/dbraw/zinc/97/55/21/350975521.db2.gz WZIKSFHOJHEGAS-UHFFFAOYSA-N 0 0 248.330 1.877 10 0 BDAERN O[C@@H](Cc1cncs1)[C@@H]1CSCCS1 ZINC000159703722 350977827 /nfs/dbraw/zinc/97/78/27/350977827.db2.gz NLYMNDGXLSAVQS-IUCAKERBSA-N 0 0 247.410 1.895 10 0 BDAERN O[C@@H](Cc1cncs1)[C@@H]1CSCCO1 ZINC000159704310 350978065 /nfs/dbraw/zinc/97/80/65/350978065.db2.gz HFPYFTCOZVRWQT-IUCAKERBSA-N 0 0 231.342 1.179 10 0 BDAERN O[C@@H](Cc1cncs1)[C@H]1CCCS1 ZINC000159706462 350980841 /nfs/dbraw/zinc/98/08/41/350980841.db2.gz ZDOSXBWWFMYRAB-DTWKUNHWSA-N 0 0 215.343 1.942 10 0 BDAERN COCCC(C)(C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000398026120 351000247 /nfs/dbraw/zinc/00/02/47/351000247.db2.gz YMYQOZQZAYENRU-JGPRNRPPSA-N 0 0 225.332 1.964 10 0 BDAERN NC(=O)N1CCC(c2ccccc2CCO)CC1 ZINC000616620787 350944921 /nfs/dbraw/zinc/94/49/21/350944921.db2.gz SIJYZRKLLCCFOP-UHFFFAOYSA-N 0 0 248.326 1.480 10 0 BDAERN CC(=O)N1CCC(c2ccc(C(N)=O)cc2)CC1 ZINC000616620842 350945090 /nfs/dbraw/zinc/94/50/90/350945090.db2.gz TUNFVBCLMFAFSU-UHFFFAOYSA-N 0 0 246.310 1.511 10 0 BDAERN NC(=O)N1CCC(c2ccc(CCO)cc2)CC1 ZINC000616620704 350945098 /nfs/dbraw/zinc/94/50/98/350945098.db2.gz RFUBFQKLFNXWEP-UHFFFAOYSA-N 0 0 248.326 1.480 10 0 BDAERN CC(=O)N1CCC[C@H](c2ccc(CCO)cc2)C1 ZINC000616620695 350945161 /nfs/dbraw/zinc/94/51/61/350945161.db2.gz KLABQFWFKIWWMJ-HNNXBMFYSA-N 0 0 247.338 1.947 10 0 BDAERN NC(=O)N1CCC[C@H](c2ccc(CO)cc2)C1 ZINC000616620746 350945377 /nfs/dbraw/zinc/94/53/77/350945377.db2.gz LDGHHOIQHJQZDC-LBPRGKRZSA-N 0 0 234.299 1.437 10 0 BDAERN CC1N=NC(=S)N1[C@H]1CS[C@H](C)C1 ZINC000306781668 351026490 /nfs/dbraw/zinc/02/64/90/351026490.db2.gz QFMSMXJVMLGTCV-IYSWYEEDSA-N 0 0 215.347 1.942 10 0 BDAERN Cc1nc(C(=O)Cn2ccnc2C)cs1 ZINC000306784502 351035394 /nfs/dbraw/zinc/03/53/94/351035394.db2.gz MJDRLHVNSMBVST-UHFFFAOYSA-N 0 0 221.285 1.839 10 0 BDAERN CN[C@@H](c1cnns1)c1cccnc1 ZINC000159927217 351039372 /nfs/dbraw/zinc/03/93/72/351039372.db2.gz SAEBLCJCTMQPJW-SECBINFHSA-N 0 0 206.274 1.242 10 0 BDAERN Cc1sc(C(=O)NC[C@@H]2CCCO2)cc1N ZINC000040292932 180557396 /nfs/dbraw/zinc/55/73/96/180557396.db2.gz UYIPQHMJCMCWBQ-QMMMGPOBSA-N 0 0 240.328 1.548 10 0 BDAERN C[C@H]1[C@H](CO)CCN1c1nccnc1Cl ZINC000306791547 351040044 /nfs/dbraw/zinc/04/00/44/351040044.db2.gz YBWUJXFDTBONFM-YUMQZZPRSA-N 0 0 227.695 1.337 10 0 BDAERN C=C(Cl)C(=O)N[C@@H]1CCCOCC1 ZINC000306794589 351043975 /nfs/dbraw/zinc/04/39/75/351043975.db2.gz HXNPWDDVYNARRZ-MRVPVSSYSA-N 0 0 203.669 1.424 10 0 BDAERN Cc1nccn(Cc2cnc(Cl)s2)c1=O ZINC000306796269 351047111 /nfs/dbraw/zinc/04/71/11/351047111.db2.gz HINRVNHNDSUILI-UHFFFAOYSA-N 0 0 241.703 1.710 10 0 BDAERN Cc1nn(-c2nn(C)cc2N)cc1Cl ZINC000231662866 351052479 /nfs/dbraw/zinc/05/24/79/351052479.db2.gz ZUOHOHRWYQUVEH-UHFFFAOYSA-N 0 0 211.656 1.150 10 0 BDAERN CN1C(=S)N=NC1C1CC(F)(F)C1 ZINC000306804681 351058575 /nfs/dbraw/zinc/05/85/75/351058575.db2.gz YJSBCKJUNOGRRK-UHFFFAOYSA-N 0 0 205.233 1.617 10 0 BDAERN C[C@@H](C(=O)[O-])[C@H](C)[N@@H+]1CC2CCC1CC2 ZINC000306808698 351060108 /nfs/dbraw/zinc/06/01/08/351060108.db2.gz PVCSLJXGJFDRFO-MFQSTILNSA-N 0 0 211.305 1.970 10 0 BDAERN CN(C)c1noc([C@H]2CCCC(=O)C2)n1 ZINC000306809373 351062202 /nfs/dbraw/zinc/06/22/02/351062202.db2.gz RVCCGJYZVSGQHR-ZETCQYMHSA-N 0 0 209.249 1.362 10 0 BDAERN Cc1cnc(Br)c(N[S@@](C)=O)c1 ZINC000306809665 351062909 /nfs/dbraw/zinc/06/29/09/351062909.db2.gz SEUADVYDOMKXHJ-GFCCVEGCSA-N 0 0 249.133 1.858 10 0 BDAERN CCCNC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C)C1 ZINC000052634487 351062979 /nfs/dbraw/zinc/06/29/79/351062979.db2.gz HWYWKDXIPGOTCT-MXWKQRLJSA-N 0 0 228.336 1.010 10 0 BDAERN C[C@H](CNc1ccncc1Cl)[S@](C)=O ZINC000159858168 351013632 /nfs/dbraw/zinc/01/36/32/351013632.db2.gz QCBJSKUZAOSXQD-NXSYQRQQSA-N 0 0 232.736 1.914 10 0 BDAERN CCCS(=O)(=O)c1cc(C)cc(N)c1 ZINC000159868208 351014873 /nfs/dbraw/zinc/01/48/73/351014873.db2.gz RFVLXWGKSOYCAH-UHFFFAOYSA-N 0 0 213.302 1.761 10 0 BDAERN CC(=O)N1CCCC[C@H](c2conn2)C1 ZINC000616629549 351100835 /nfs/dbraw/zinc/10/08/35/351100835.db2.gz SDZSMCIBBIFNMI-VIFPVBQESA-N 0 0 209.249 1.186 10 0 BDAERN CCOC(=O)[C@H]1CCCCN(C(=O)OCC)C1 ZINC000616630547 351103641 /nfs/dbraw/zinc/10/36/41/351103641.db2.gz YEVVNVSQKLSHBC-JTQLQIEISA-N 0 0 243.303 1.808 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H](CO)C(C)(C)C ZINC000393931560 259418188 /nfs/dbraw/zinc/41/81/88/259418188.db2.gz KRHWMNDSKMEGGM-VWYCJHECSA-N 0 0 227.348 1.946 10 0 BDAERN CC(=O)N1CCC[C@@H]1c1ccc(CCO)cc1 ZINC000616633169 351114409 /nfs/dbraw/zinc/11/44/09/351114409.db2.gz IKAFVVXSYKQWEU-CQSZACIVSA-N 0 0 233.311 1.905 10 0 BDAERN CC(=O)Nc1ccccc1[C@@H]1CCCN1C(N)=O ZINC000616634635 351117959 /nfs/dbraw/zinc/11/79/59/351117959.db2.gz VZZCAIBACZVPQD-LBPRGKRZSA-N 0 0 247.298 1.861 10 0 BDAERN CC(C)N1CCOC[C@@H]1c1ccc(C(N)=O)cc1 ZINC000616636131 351124023 /nfs/dbraw/zinc/12/40/23/351124023.db2.gz ATXQBPPXBFQJID-CYBMUJFWSA-N 0 0 248.326 1.567 10 0 BDAERN O=C([O-])N1CC[NH2+]C[C@H]1c1ccc(Cl)cc1 ZINC000616636256 351124470 /nfs/dbraw/zinc/12/44/70/351124470.db2.gz UBMSMMAJBSZDTI-JTQLQIEISA-N 0 0 240.690 1.964 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)C1SCCS1 ZINC000306813030 351081517 /nfs/dbraw/zinc/08/15/17/351081517.db2.gz AHIOWRYAUWQZQI-RITPCOANSA-N 0 0 203.332 1.317 10 0 BDAERN NN[C@@H](c1ccc[nH]1)[C@H]1CCCCS1 ZINC000306815762 351084094 /nfs/dbraw/zinc/08/40/94/351084094.db2.gz DDJRRAKXYFAARG-ZJUUUORDSA-N 0 0 211.334 1.805 10 0 BDAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cn[nH]c1 ZINC000616625840 351086849 /nfs/dbraw/zinc/08/68/49/351086849.db2.gz ZSGIIVHTZXHNPG-SNVBAGLBSA-N 0 0 243.332 1.286 10 0 BDAERN COC(=O)N1CCCCC[C@@H]1c1cnno1 ZINC000616622961 351087700 /nfs/dbraw/zinc/08/77/00/351087700.db2.gz UHIATOOHCCIYAK-MRVPVSSYSA-N 0 0 225.248 1.753 10 0 BDAERN CC(=O)N1CCCCC[C@H]1c1cnno1 ZINC000616623376 351089122 /nfs/dbraw/zinc/08/91/22/351089122.db2.gz KZYNCKQKGSQAAY-VIFPVBQESA-N 0 0 209.249 1.533 10 0 BDAERN Cn1cnc([C@H](O)[C@@H]2CCCSC2)c1 ZINC000306819993 351089586 /nfs/dbraw/zinc/08/95/86/351089586.db2.gz 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/nfs/dbraw/zinc/75/96/17/181759617.db2.gz MHLSHMVRJMOMRS-ABKXIKBNSA-N 0 0 240.328 1.341 10 0 BDAERN Nc1ccn(CCn2cnc3ccccc32)n1 ZINC000071378347 181760524 /nfs/dbraw/zinc/76/05/24/181760524.db2.gz CKOLBSHGKQDMPP-UHFFFAOYSA-N 0 0 227.271 1.515 10 0 BDAERN Cc1nc(N)c(C)c(OCC(F)F)n1 ZINC000131125382 371560052 /nfs/dbraw/zinc/56/00/52/371560052.db2.gz XWRKLWZAQYWYCS-UHFFFAOYSA-N 0 0 203.192 1.320 10 0 BDAERN [NH3+][C@H](CC(=O)[O-])c1cc(F)c(F)c(F)c1 ZINC000002586133 371606389 /nfs/dbraw/zinc/60/63/89/371606389.db2.gz QUCWLCVHUINXDX-SSDOTTSWSA-N 0 0 219.162 1.578 10 0 BDAERN COC[C@H](C)C(=O)N1C[C@H](C)OC(C)(C)C1 ZINC000171533735 371608635 /nfs/dbraw/zinc/60/86/35/371608635.db2.gz BGZUZIDCANTNHX-UWVGGRQHSA-N 0 0 229.320 1.295 10 0 BDAERN O=C1Oc2c(cccc2O)[C@@]1(O)C(F)(F)F ZINC000002601322 371609745 /nfs/dbraw/zinc/60/97/45/371609745.db2.gz GCVPWFRUNCEQLB-QMMMGPOBSA-N 0 0 234.129 1.061 10 0 BDAERN C[C@H](NC(N)=O)c1noc([C@H]2CCC[C@@H]2C)n1 ZINC000351235991 371614238 /nfs/dbraw/zinc/61/42/38/371614238.db2.gz AZNXNPSAOMMCEK-FXQIFTODSA-N 0 0 238.291 1.703 10 0 BDAERN c1ccc2cc([C@@H]3COCCN3)ncc2c1 ZINC000215732872 371620873 /nfs/dbraw/zinc/62/08/73/371620873.db2.gz UDWBLMCMLSQQIV-ZDUSSCGKSA-N 0 0 214.268 1.896 10 0 BDAERN CC(=O)c1ccc(N2CCCOCC2)o1 ZINC000131559379 371623349 /nfs/dbraw/zinc/62/33/49/371623349.db2.gz REBMUBQSRXUPMK-UHFFFAOYSA-N 0 0 209.245 1.709 10 0 BDAERN CC(=O)c1ccc(N(C)[C@H]2CCOC2)o1 ZINC000131577815 371627312 /nfs/dbraw/zinc/62/73/12/371627312.db2.gz IVWLHBRAGNVSOQ-VIFPVBQESA-N 0 0 209.245 1.707 10 0 BDAERN CC(=O)c1ccc(Sc2nnnn2C)o1 ZINC000131584909 371629000 /nfs/dbraw/zinc/62/90/00/371629000.db2.gz AVIWRZYFJSGWCC-UHFFFAOYSA-N 0 0 224.245 1.157 10 0 BDAERN O=C(Nc1cncc(Cl)n1)c1cn[nH]c1 ZINC000162211026 371630809 /nfs/dbraw/zinc/63/08/09/371630809.db2.gz KTIDNEOAFJCFIL-UHFFFAOYSA-N 0 0 223.623 1.105 10 0 BDAERN Nc1nc(N)c(Br)cc1Cl ZINC000039263685 181783777 /nfs/dbraw/zinc/78/37/77/181783777.db2.gz LKFQINOLOWLAOU-UHFFFAOYSA-N 0 0 222.473 1.662 10 0 BDAERN CC(C)NC(=O)[C@H](C)Nc1nsnc1Cl ZINC000162615579 371729653 /nfs/dbraw/zinc/72/96/53/371729653.db2.gz IFQOYFKVAAUNMN-YFKPBYRVSA-N 0 0 248.739 1.517 10 0 BDAERN Cc1nc(Br)cc(-n2ccnc2)n1 ZINC000162617467 371729801 /nfs/dbraw/zinc/72/98/01/371729801.db2.gz UGGQKOGMTSCTEN-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN Nc1nc(Cl)cc(NCc2ccno2)n1 ZINC000226737039 371733420 /nfs/dbraw/zinc/73/34/20/371733420.db2.gz PNBRSXDTGBMTKG-UHFFFAOYSA-N 0 0 225.639 1.312 10 0 BDAERN Nc1cnc(N2CCCC3(C2)OCCO3)s1 ZINC000226749253 371735192 /nfs/dbraw/zinc/73/51/92/371735192.db2.gz QOOYNDODIDEMNL-UHFFFAOYSA-N 0 0 241.316 1.069 10 0 BDAERN CC(=O)CCC(=O)Nc1nc(C)ns1 ZINC000131816973 371685077 /nfs/dbraw/zinc/68/50/77/371685077.db2.gz KERXVXHAEGOAOD-UHFFFAOYSA-N 0 0 213.262 1.154 10 0 BDAERN Nc1ncc(Oc2ccccc2)c(N)n1 ZINC000118251150 181798575 /nfs/dbraw/zinc/79/85/75/181798575.db2.gz ZUTKIYCWILXMCU-UHFFFAOYSA-N 0 0 202.217 1.433 10 0 BDAERN Cc1c(Cl)ncnc1S[C@H](C)CO ZINC000162480818 371695603 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CCCN(CC(=O)OCC)C(=O)C(C)(C)C ZINC000038020228 169101430 /nfs/dbraw/zinc/10/14/30/169101430.db2.gz OOZCUTRVWWMMIW-UHFFFAOYSA-N 0 0 229.320 1.834 10 0 BDAERN O[C@@H](c1ncn2ccsc12)c1ccncc1 ZINC000039134191 183230478 /nfs/dbraw/zinc/23/04/78/183230478.db2.gz OUSJSZQINKZFAA-SNVBAGLBSA-N 0 0 231.280 1.873 10 0 BDAERN O[C@@H]1COc2cc(Br)ccc2C1 ZINC000095642348 183211734 /nfs/dbraw/zinc/21/17/34/183211734.db2.gz KVTIUBQAHQFWQF-QMMMGPOBSA-N 0 0 229.073 1.745 10 0 BDAERN O[C@H]1COC[C@H]1Nc1c(F)cccc1F ZINC000037884757 183246216 /nfs/dbraw/zinc/24/62/16/183246216.db2.gz ZTGZXWRBTLLJHP-BDAKNGLRSA-N 0 0 215.199 1.136 10 0 BDAERN O[C@H]1COC[C@H]1Nc1cc(F)c(F)c(F)c1 ZINC000061096420 183246592 /nfs/dbraw/zinc/24/65/92/183246592.db2.gz OWSTZKFQZHHSTQ-BDAKNGLRSA-N 0 0 233.189 1.276 10 0 BDAERN O[C@H]1COC[C@@H]1Nc1ccc(F)cc1F ZINC000037880698 183246989 /nfs/dbraw/zinc/24/69/89/183246989.db2.gz ZTQVWKXARYUASU-UWVGGRQHSA-N 0 0 215.199 1.136 10 0 BDAERN O[C@H]1COC[C@@H]1Nc1ccc(F)cc1Cl ZINC000037885605 183246993 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384108822 /nfs/dbraw/zinc/10/88/22/384108822.db2.gz FMTMDOQVHAKSDV-BYPYZUCNSA-N 0 0 219.038 1.684 10 0 BDAERN C[C@H]1C[C@H]1c1nc(Br)no1 ZINC000156580173 384109609 /nfs/dbraw/zinc/10/96/09/384109609.db2.gz NVMHUSUCNYDFAU-IUYQGCFVSA-N 0 0 203.039 1.956 10 0 BDAERN COC(=O)c1cc(C)c(C(=O)OC)c(C)c1 ZINC000039290467 384111172 /nfs/dbraw/zinc/11/11/72/384111172.db2.gz YUIDQXMTXCEYCO-UHFFFAOYSA-N 0 0 222.240 1.877 10 0 BDAERN Nc1ncc2c(n1)C[C@@H](c1ccccc1)C[C@H]2O ZINC000072416442 384112263 /nfs/dbraw/zinc/11/22/63/384112263.db2.gz ZQIXZUUJNBJGNO-ZWNOBZJWSA-N 0 0 241.294 1.822 10 0 BDAERN COc1ccc(OC)c(OC(F)F)c1CO ZINC000575652596 384113421 /nfs/dbraw/zinc/11/34/21/384113421.db2.gz ILHLSXZHUPQNMB-UHFFFAOYSA-N 0 0 234.198 1.798 10 0 BDAERN O=C(OCc1ccccc1)N1C[C@H]2C[C@@H]1C[C@@H]2O ZINC000091301833 384114920 /nfs/dbraw/zinc/11/49/20/384114920.db2.gz MBWICDZTOSCKLV-UPJWGTAASA-N 0 0 247.294 1.778 10 0 BDAERN CCCn1c2ccccc2c2nnc(N)nc21 ZINC000072416597 384117543 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ZINC000144004896 384963780 /nfs/dbraw/zinc/96/37/80/384963780.db2.gz QXWUDNWRHBFUHY-WJWGPLDTSA-N 0 0 216.306 1.787 10 0 BDAERN CC1CC(C(=O)N(C)Cc2ncc[nH]2)C1 ZINC000530762521 385048407 /nfs/dbraw/zinc/04/84/07/385048407.db2.gz CJIISJUUCYYKHD-UHFFFAOYSA-N 0 0 207.277 1.414 10 0 BDAERN COC(=O)C[C@]1([NH3+])CCOc2ccccc21 ZINC000086851476 385052019 /nfs/dbraw/zinc/05/20/19/385052019.db2.gz PXOTVCQTIYFNIZ-GFCCVEGCSA-N 0 0 221.256 1.186 10 0 BDAERN CCO[C@]1(C(=O)NCC2CCC2)CCOC1 ZINC000401629935 385054967 /nfs/dbraw/zinc/05/49/67/385054967.db2.gz CTXNOGWFITZIMU-GFCCVEGCSA-N 0 0 227.304 1.098 10 0 BDAERN Cc1nocc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000402648976 385070050 /nfs/dbraw/zinc/07/00/50/385070050.db2.gz LBNUQBUETLHKJI-MWLCHTKSSA-N 0 0 238.287 1.264 10 0 BDAERN Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)co1 ZINC000188626447 385071616 /nfs/dbraw/zinc/07/16/16/385071616.db2.gz GPAGKEMPZUHAPL-ZYHUDNBSSA-N 0 0 237.299 1.869 10 0 BDAERN Cc1cnc(N[C@H]2CCCn3ncnc32)s1 ZINC000302903829 385024431 /nfs/dbraw/zinc/02/44/31/385024431.db2.gz UWQFGCOIDKUGMR-QMMMGPOBSA-N 0 0 235.316 1.990 10 0 BDAERN Cc1cc(CS(N)(=O)=O)sc1C ZINC000156953210 385027169 /nfs/dbraw/zinc/02/71/69/385027169.db2.gz SQYYPWNWZLEXBE-UHFFFAOYSA-N 0 0 205.304 1.153 10 0 BDAERN CC[NH+](CC)Cc1ccc(S(=O)(=O)[O-])cc1 ZINC000058824787 385028057 /nfs/dbraw/zinc/02/80/57/385028057.db2.gz YFEWUBSUMADVER-UHFFFAOYSA-N 0 0 243.328 1.775 10 0 BDAERN CSCCCC(=O)NC[C@H]1CCC[C@H]1O ZINC000304307215 385122356 /nfs/dbraw/zinc/12/23/56/385122356.db2.gz JNOPGUTXJOBRKA-NXEZZACHSA-N 0 0 231.361 1.407 10 0 BDAERN CC[C@H](C)C[C@@H](C)NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643701091 385140648 /nfs/dbraw/zinc/14/06/48/385140648.db2.gz QEPUEBVDOABKAK-QJPTWQEYSA-N 0 0 242.363 1.163 10 0 BDAERN Cc1cncc(NC(=O)C(=O)N[C@H](C)C2CC2)c1 ZINC000177199078 385196842 /nfs/dbraw/zinc/19/68/42/385196842.db2.gz GYXWWWJQHMFGEL-SECBINFHSA-N 0 0 247.298 1.243 10 0 BDAERN Cc1cnn(CCNC(=O)c2oc(C)cc2C)c1 ZINC000176759015 385144677 /nfs/dbraw/zinc/14/46/77/385144677.db2.gz UCOIWQHDNKMTKJ-UHFFFAOYSA-N 0 0 247.298 1.831 10 0 BDAERN CC(C)[C@@H](O)Cc1nc(-c2ncccn2)no1 ZINC000109486397 385167757 /nfs/dbraw/zinc/16/77/57/385167757.db2.gz HZCUUEJBXDEKLY-QMMMGPOBSA-N 0 0 234.259 1.086 10 0 BDAERN CCO[C@]1(C(=O)N(C)CC(C)C)CCOC1 ZINC000401660549 385171819 /nfs/dbraw/zinc/17/18/19/385171819.db2.gz UTEQBPVZVDDKMD-GFCCVEGCSA-N 0 0 229.320 1.296 10 0 BDAERN CCN(C(=O)N[C@H](CO)C(C)(C)C)C(C)C ZINC000190123299 385211961 /nfs/dbraw/zinc/21/19/61/385211961.db2.gz DTLRAEYRPIQYMJ-SNVBAGLBSA-N 0 0 230.352 1.833 10 0 BDAERN CCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177520492 385256282 /nfs/dbraw/zinc/25/62/82/385256282.db2.gz JVDIBRWMDFSAHR-MRVPVSSYSA-N 0 0 208.265 1.029 10 0 BDAERN Nc1ccc(-c2nncn2-c2ccccc2)cn1 ZINC000063216374 385217710 /nfs/dbraw/zinc/21/77/10/385217710.db2.gz XIUGXHSDZUNYKP-UHFFFAOYSA-N 0 0 237.266 1.912 10 0 BDAERN COC(=O)c1cccc2c(=O)[nH]ccc12 ZINC000033358958 385223939 /nfs/dbraw/zinc/22/39/39/385223939.db2.gz TYWKOYUCGGZKBB-UHFFFAOYSA-N 0 0 203.197 1.315 10 0 BDAERN Cc1cnn(CCNc2cccc(F)n2)c1 ZINC000108949089 385247859 /nfs/dbraw/zinc/24/78/59/385247859.db2.gz ZQXBECWMUNVOBD-UHFFFAOYSA-N 0 0 220.251 1.838 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1cccnc1 ZINC000190576960 385251758 /nfs/dbraw/zinc/25/17/58/385251758.db2.gz PQDBUQULCXYCRK-AAEUAGOBSA-N 0 0 248.326 1.855 10 0 BDAERN CCCCO[C@@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000130484813 385253254 /nfs/dbraw/zinc/25/32/54/385253254.db2.gz BDXZXURDOVDHBB-TUAOUCFPSA-N 0 0 243.347 1.827 10 0 BDAERN CCOC(=O)C[C@H](C)n1cc2[nH]cccc-2c1=O ZINC000065424265 385308829 /nfs/dbraw/zinc/30/88/29/385308829.db2.gz IYSUWQYCYJZJJJ-VIFPVBQESA-N 0 0 248.282 1.379 10 0 BDAERN Cc1[nH]c(=O)nc(N)c1-c1ccccc1 ZINC000049812259 385309855 /nfs/dbraw/zinc/30/98/55/385309855.db2.gz OOYZGRDSHFOYEO-UHFFFAOYSA-N 0 0 201.229 1.328 10 0 BDAERN CN1C(=O)[C@H](O)C[C@H]1c1cccc(F)c1 ZINC000102985947 385314266 /nfs/dbraw/zinc/31/42/66/385314266.db2.gz VWRKGZFFOYIATL-VHSXEESVSA-N 0 0 209.220 1.090 10 0 BDAERN C[C@H](C(=O)N[C@H]1CCCn2ncnc21)C1CC1 ZINC000177619777 385266895 /nfs/dbraw/zinc/26/68/95/385266895.db2.gz CQNXNOIDASSDCP-WPRPVWTQSA-N 0 0 234.303 1.275 10 0 BDAERN O=C(C1CC1)N1CCO[C@@H](c2nccs2)C1 ZINC000110882532 385267352 /nfs/dbraw/zinc/26/73/52/385267352.db2.gz XQYXBCGYDOLVKD-SECBINFHSA-N 0 0 238.312 1.453 10 0 BDAERN CC(C)[C@H](C)NS(=O)(=O)C[C@H]1CCCCO1 ZINC000407975615 385267482 /nfs/dbraw/zinc/26/74/82/385267482.db2.gz XOKBQQUFSHMACO-WDEREUQCSA-N 0 0 249.376 1.519 10 0 BDAERN CN1C2=CCC[C@@]2(CNC(=O)C2CC2)CCC1=O ZINC000257178860 385267492 /nfs/dbraw/zinc/26/74/92/385267492.db2.gz HHWUQCGQCGNGMC-AWEZNQCLSA-N 0 0 248.326 1.429 10 0 BDAERN c1cn(-c2ccc(C3OCCO3)cc2)cn1 ZINC000034181323 385273771 /nfs/dbraw/zinc/27/37/71/385273771.db2.gz ASVZOQBOYOYARS-UHFFFAOYSA-N 0 0 216.240 1.918 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1n[nH]c2c1CCCCC2 ZINC000191079301 385282330 /nfs/dbraw/zinc/28/23/30/385282330.db2.gz FPUSSRLUWPMDRZ-KCJUWKMLSA-N 0 0 233.315 1.817 10 0 BDAERN CN(C)C(=O)N1CCSc2ncccc21 ZINC000153830618 385284750 /nfs/dbraw/zinc/28/47/50/385284750.db2.gz ADBZMTZFLLYFLS-UHFFFAOYSA-N 0 0 223.301 1.675 10 0 BDAERN COC[C@H](C)C(=O)O[C@H](C)c1noc(C)n1 ZINC000191284082 385295933 /nfs/dbraw/zinc/29/59/33/385295933.db2.gz STUYXTYKSBEWBL-NKWVEPMBSA-N 0 0 228.248 1.265 10 0 BDAERN F[C@H]1CCN(c2cc(Cl)ncn2)C1 ZINC000409422647 385330131 /nfs/dbraw/zinc/33/01/31/385330131.db2.gz HCRQHTOCKDDLPV-LURJTMIESA-N 0 0 201.632 1.678 10 0 BDAERN CC[C@@H](C)CC(=O)NCCn1cc(C)cn1 ZINC000191893112 385331316 /nfs/dbraw/zinc/33/13/16/385331316.db2.gz HIHYHNPIYIKCJS-SNVBAGLBSA-N 0 0 223.320 1.744 10 0 BDAERN Clc1nc(Br)nc2[nH]cnc21 ZINC000015752737 385337155 /nfs/dbraw/zinc/33/71/55/385337155.db2.gz VLGHYTLGJNPTEN-UHFFFAOYSA-N 0 0 233.456 1.769 10 0 in-vivo BDAERN [NH3+]CCN1CCC(c2cccc(C(=O)[O-])c2)CC1 ZINC000259364791 385359026 /nfs/dbraw/zinc/35/90/26/385359026.db2.gz GAXFMGSBOPGECY-UHFFFAOYSA-N 0 0 248.326 1.523 10 0 BDAERN CSCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000179252321 385372058 /nfs/dbraw/zinc/37/20/58/385372058.db2.gz PNWOQIKBSAGESS-BDAKNGLRSA-N 0 0 217.334 1.017 10 0 BDAERN O=c1ccc(N2CCc3ccccc3C2)n[nH]1 ZINC000409428855 385326937 /nfs/dbraw/zinc/32/69/37/385326937.db2.gz PGXBJELJHHMMAW-UHFFFAOYSA-N 0 0 227.267 1.745 10 0 BDAERN CCc1ccc(NC(=O)C=C(N)NO)cc1 ZINC000016161684 385402114 /nfs/dbraw/zinc/40/21/14/385402114.db2.gz SGIBIPQSBBOKGV-UHFFFAOYSA-N 0 0 221.260 1.534 10 0 BDAERN CCCCN(C)C(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240872 385426089 /nfs/dbraw/zinc/42/60/89/385426089.db2.gz ADLDXYWAFFHXBH-SECBINFHSA-N 0 0 236.319 1.168 10 0 BDAERN COC[C@H](C)N(C)C(=O)N[C@@H]1CCCOCC1 ZINC000181742595 385414022 /nfs/dbraw/zinc/41/40/22/385414022.db2.gz CQMQYYPWYBQOQK-WDEREUQCSA-N 0 0 244.335 1.232 10 0 BDAERN CC(=O)c1ccc(N2CC[N@@H+]3CCC[C@@H]3C2)nc1 ZINC000178881944 385423215 /nfs/dbraw/zinc/42/32/15/385423215.db2.gz LWJFYYPTJPKGRG-CYBMUJFWSA-N 0 0 245.326 1.569 10 0 BDAERN Cc1ocnc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000179227746 385454218 /nfs/dbraw/zinc/45/42/18/385454218.db2.gz NBRSVHHLUCZSIY-ZJUUUORDSA-N 0 0 238.287 1.264 10 0 BDAERN COC(=O)CN(C[C@H](O)C(C)(C)C)C(C)C ZINC000309142618 385434725 /nfs/dbraw/zinc/43/47/25/385434725.db2.gz YPVLHZXVWHDNGQ-JTQLQIEISA-N 0 0 231.336 1.277 10 0 BDAERN NOCc1cccc(F)c1Br ZINC000156910561 385473497 /nfs/dbraw/zinc/47/34/97/385473497.db2.gz XZVNNYKWNSVKRZ-UHFFFAOYSA-N 0 0 220.041 1.979 10 0 BDAERN Cc1cc(Br)cn(C[C@@H]2CO2)c1=O ZINC000156923190 385473728 /nfs/dbraw/zinc/47/37/28/385473728.db2.gz SSGUSMZNCUYWSB-MRVPVSSYSA-N 0 0 244.088 1.318 10 0 BDAERN CC(C)[C@@H](O)CC(=O)Nc1cc(F)ccc1O ZINC000179648310 385478963 /nfs/dbraw/zinc/47/89/63/385478963.db2.gz WQQYRCQNMIZJFM-NSHDSACASA-N 0 0 241.262 1.877 10 0 BDAERN Cc1nc2c(cnn2C)c(N[C@H]2CCO[C@H]2C)n1 ZINC000408030869 385483218 /nfs/dbraw/zinc/48/32/18/385483218.db2.gz OFHXKMMGKFEBJL-XVKPBYJWSA-N 0 0 247.302 1.261 10 0 BDAERN O=C([O-])[C@@H]1CCC[N@@H+]1[C@@H]1CCC[C@@H]2C[C@@H]21 ZINC000257695741 385488762 /nfs/dbraw/zinc/48/87/62/385488762.db2.gz HVTSSFZHNIOAPO-YTWAJWBKSA-N 0 0 209.289 1.724 10 0 BDAERN O=C([O-])[C@@]1(c2cccc(F)c2)CC[NH2+]C1 ZINC000259452448 385464002 /nfs/dbraw/zinc/46/40/02/385464002.db2.gz KYIYDIYYVSDMBE-NSHDSACASA-N 0 0 209.220 1.141 10 0 BDAERN Cc1ccc([C@@]2(C(=O)[O-])CC[NH2+]C2)cc1 ZINC000257911107 385511768 /nfs/dbraw/zinc/51/17/68/385511768.db2.gz WYZBIYRRSQYHIX-GFCCVEGCSA-N 0 0 205.257 1.311 10 0 BDAERN Cc1nnc(NC[C@@H]2CCO[C@@H]2C(C)C)o1 ZINC000309386403 385560172 /nfs/dbraw/zinc/56/01/72/385560172.db2.gz STHYXDNDIWPEPF-VHSXEESVSA-N 0 0 225.292 1.851 10 0 BDAERN Cc1ccccc1NC(=O)[C@@H]1CC(=O)N[C@H](C)C1 ZINC000408167204 385594646 /nfs/dbraw/zinc/59/46/46/385594646.db2.gz WTBMLMPHPVPEHX-MNOVXSKESA-N 0 0 246.310 1.848 10 0 BDAERN Cc1nc(C[NH2+][C@H]2CCC[C@@H](O)C2)cs1 ZINC000037166105 385597901 /nfs/dbraw/zinc/59/79/01/385597901.db2.gz XVYFKWGOZSJROC-GXSJLCMTSA-N 0 0 226.345 1.845 10 0 BDAERN COC(=O)c1cc(N)c(O)cc1Cl ZINC000259923378 385603710 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C[C@H](C(=O)NC[C@@H]1CCC[C@@H]1O)[C@@H]1CCCO1 ZINC000720580784 712854340 /nfs/dbraw/zinc/85/43/40/712854340.db2.gz QIMQIWDXAXXFJU-BJDJZHNGSA-N 0 0 241.331 1.079 10 0 BDAERN Cc1ccc(N[C@H](C)c2cn(C)nn2)nn1 ZINC000720581142 712854398 /nfs/dbraw/zinc/85/43/98/712854398.db2.gz BAOINNGROHFFNB-MRVPVSSYSA-N 0 0 218.264 1.087 10 0 BDAERN Cc1cc(N[C@@H](C)c2cn(C)nn2)nc(F)n1 ZINC000720589429 712855253 /nfs/dbraw/zinc/85/52/53/712855253.db2.gz UJZRRBCQAOGASH-ZETCQYMHSA-N 0 0 236.254 1.226 10 0 BDAERN C[C@H](N[C@H]1CCc2cccnc21)c1cn(C)nn1 ZINC000720598080 712855498 /nfs/dbraw/zinc/85/54/98/712855498.db2.gz YTJDCSQMJXGHPA-ONGXEEELSA-N 0 0 243.314 1.548 10 0 BDAERN C[C@H](O)c1ccc(N[C@@H](C)c2cn(C)nn2)nc1 ZINC000720600176 712856913 /nfs/dbraw/zinc/85/69/13/712856913.db2.gz CAGZPQSCYKOBFI-IUCAKERBSA-N 0 0 247.302 1.437 10 0 BDAERN C[C@H](N[C@@H]1CCCc2n[nH]cc21)c1cn(C)nn1 ZINC000720601132 712857460 /nfs/dbraw/zinc/85/74/60/712857460.db2.gz HEUAYDDUJKRAPN-WCBMZHEXSA-N 0 0 246.318 1.266 10 0 BDAERN CCOc1nccnc1N[C@@H](C)c1cn(C)nn1 ZINC000720608855 712858534 /nfs/dbraw/zinc/85/85/34/712858534.db2.gz FATOXHXTRCCAEE-QMMMGPOBSA-N 0 0 248.290 1.177 10 0 BDAERN CC[N@H+](C[C@@H]1CCC(C)(C)O1)[C@H](C)C(=O)[O-] ZINC000707905758 954978520 /nfs/dbraw/zinc/97/85/20/954978520.db2.gz TYAWAUSGRMOYEA-ZJUUUORDSA-N 0 0 229.320 1.739 10 0 BDAERN CC[C@@H]1COC[C@H]1[NH2+]CCC(C)(C)C(=O)[O-] ZINC000699574860 954851819 /nfs/dbraw/zinc/85/18/19/954851819.db2.gz UCPUJFCBTXLMCJ-NXEZZACHSA-N 0 0 229.320 1.502 10 0 BDAERN CC[C@H](C(=O)[O-])[N@H+](C)C[C@@H](O)C(C)(C)C ZINC000380008709 968076948 /nfs/dbraw/zinc/07/69/48/968076948.db2.gz LQXQJCZEWLJFTQ-RKDXNWHRSA-N 0 0 217.309 1.188 10 0 BDAERN COCC[N@H+](CCC(=O)[O-])[C@H]1CC[C@H](C)C1 ZINC000381033634 968084708 /nfs/dbraw/zinc/08/47/08/968084708.db2.gz AWQWPMWEKXOHAU-QWRGUYRKSA-N 0 0 229.320 1.598 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CCCCCO)C1 ZINC000398730446 968274707 /nfs/dbraw/zinc/27/47/07/968274707.db2.gz VOHHJMOOIWASQB-MNOVXSKESA-N 0 0 229.320 1.192 10 0 BDAERN Cc1cccc(CC[NH2+][C@H](C)CC(=O)[O-])n1 ZINC000689461402 968897408 /nfs/dbraw/zinc/89/74/08/968897408.db2.gz DDJZDGZXFRORRN-SNVBAGLBSA-N 0 0 222.288 1.385 10 0 BDAERN CO[C@H]1C[C@@H](C[NH2+]CCC(C)(C)C(=O)[O-])C1 ZINC000708537214 977434559 /nfs/dbraw/zinc/43/45/59/977434559.db2.gz VTAFEYZJKXMAJB-AOOOYVTPSA-N 0 0 229.320 1.502 10 0 BDAERN Cc1n[nH]c(C)c1C[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000709030146 977450739 /nfs/dbraw/zinc/45/07/39/977450739.db2.gz SRUOWDXKHVNAHV-SSDOTTSWSA-N 0 0 225.292 1.179 10 0 BDAERN C[C@H]([NH2+]C[C@H]1[C@H](C(=O)[O-])C1(F)F)C1CC1 ZINC000715231968 977699701 /nfs/dbraw/zinc/69/97/01/977699701.db2.gz WQVWTHZNQNKHKK-APQOSEDMSA-N 0 0 219.231 1.340 10 0 BDAERN CC[C@@]1(CO)CCC[N@H+](CCCC(=O)[O-])C1 ZINC000381146098 951202580 /nfs/dbraw/zinc/20/25/80/951202580.db2.gz NTTQDCOGYYCVHJ-GFCCVEGCSA-N 0 0 229.320 1.336 10 0 BDAERN Cc1nc(C)c(C[NH2+][C@H](C)CC(=O)[O-])o1 ZINC000382204893 951219749 /nfs/dbraw/zinc/21/97/49/951219749.db2.gz 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MEJWZXHPUVIYSW-UHFFFAOYSA-N 0 0 200.140 1.863 10 0 BDAERN CC[C@]1(CO)C[C@]2(CC)OC(=O)C[C@@H]2O1 ZINC000038302156 343373853 /nfs/dbraw/zinc/37/38/53/343373853.db2.gz POKONUOSIQORGH-GDPRMGEGSA-N 0 0 214.261 1.012 10 0 BDAERN COC(=O)O[C@H](C(=O)OC)c1ccco1 ZINC000038647337 343377989 /nfs/dbraw/zinc/37/79/89/343377989.db2.gz MDSSZZXFPUYYPR-ZETCQYMHSA-N 0 0 214.173 1.277 10 0 BDAERN O=c1cc(O)nc(COc2ccccc2)[nH]1 ZINC000039100410 343383584 /nfs/dbraw/zinc/38/35/84/343383584.db2.gz UZBGEQWBNLLGLD-UHFFFAOYSA-N 0 0 218.212 1.055 10 0 BDAERN CCc1nc(N)cc(Br)n1 ZINC000039100741 343384122 /nfs/dbraw/zinc/38/41/22/343384122.db2.gz BOAVHEKZVCPPMS-UHFFFAOYSA-N 0 0 202.055 1.384 10 0 BDAERN COC[C@](C)(F)[C@@H](N)C(=O)c1ccccc1 ZINC000039134965 343385987 /nfs/dbraw/zinc/38/59/87/343385987.db2.gz LEGMEXDAXYZGJN-RYUDHWBXSA-N 0 0 225.263 1.571 10 0 BDAERN COc1cc(OC)c(Cl)c(CO)c1F ZINC000148403049 343390935 /nfs/dbraw/zinc/39/09/35/343390935.db2.gz NNWVSBKYUCFWCL-UHFFFAOYSA-N 0 0 220.627 1.989 10 0 BDAERN O=c1[nH]c2ccccc2n1Cc1ccncc1 ZINC000041245491 343417748 /nfs/dbraw/zinc/41/77/48/343417748.db2.gz FUFVZFFZGWWOLS-UHFFFAOYSA-N 0 0 225.251 1.773 10 0 BDAERN Cn1cc([C@@]2(C)CN(C3CCC3)CCO2)cn1 ZINC000335728356 136347825 /nfs/dbraw/zinc/34/78/25/136347825.db2.gz IHUUMFRVSXQMQS-CYBMUJFWSA-N 0 0 235.331 1.520 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCCOC1 ZINC000191375877 136361992 /nfs/dbraw/zinc/36/19/92/136361992.db2.gz VNIARQNCKLLRJG-AXFHLTTASA-N 0 0 227.304 1.097 10 0 BDAERN C[C@H]1C[C@H]1Nc1ncccc1S(C)(=O)=O ZINC000166932277 136367603 /nfs/dbraw/zinc/36/76/03/136367603.db2.gz YQFOEBPIMACGGT-JGVFFNPUSA-N 0 0 226.301 1.305 10 0 BDAERN Nc1ccnc(OCC(F)(F)C(F)F)c1 ZINC000043569568 343477958 /nfs/dbraw/zinc/47/79/58/343477958.db2.gz YWCQTFCDORPGBO-UHFFFAOYSA-N 0 0 224.157 1.943 10 0 BDAERN O=C([O-])[C@@H]1C[N@@H+](C2CCCCC2)CCO1 ZINC000043703916 343481473 /nfs/dbraw/zinc/48/14/73/343481473.db2.gz GQXUKCBPLKJNBM-JTQLQIEISA-N 0 0 213.277 1.105 10 0 BDAERN Nc1nc(-c2ccco2)cn2ccnc12 ZINC000044120752 343491863 /nfs/dbraw/zinc/49/18/63/343491863.db2.gz KVQZBAKEUISSIK-UHFFFAOYSA-N 0 0 200.201 1.572 10 0 BDAERN CCOC(=O)c1cc(C(C)(C)C)ncn1 ZINC000261117150 349815024 /nfs/dbraw/zinc/81/50/24/349815024.db2.gz IKQDLPUARWCASR-UHFFFAOYSA-N 0 0 208.261 1.951 10 0 BDAERN CC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12 ZINC000006022415 259363632 /nfs/dbraw/zinc/36/36/32/259363632.db2.gz YPKZJRGKHXINPU-UTLUCORTSA-N 0 0 242.344 1.301 10 0 BDAERN CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC ZINC000045164001 343524865 /nfs/dbraw/zinc/52/48/65/343524865.db2.gz IFJPKOOVFHRSFG-PWSUYJOCSA-N 0 0 248.326 1.577 10 0 BDAERN CC(=O)N1CCC[C@H](Nc2ccccn2)C1 ZINC000616621938 343525057 /nfs/dbraw/zinc/52/50/57/343525057.db2.gz VNKUEBTZJZCOBZ-NSHDSACASA-N 0 0 219.288 1.504 10 0 BDAERN CCOC(=O)N1CCOC[C@H]1c1ccncc1 ZINC000616642124 343529356 /nfs/dbraw/zinc/52/93/56/343529356.db2.gz WIOUNANOMHEODK-NSHDSACASA-N 0 0 236.271 1.611 10 0 BDAERN C[N@@H+]1CCCO[C@H](c2cccc(CO)c2)C1 ZINC000616650664 343531021 /nfs/dbraw/zinc/53/10/21/343531021.db2.gz GOLOVIIQZVWCON-ZDUSSCGKSA-N 0 0 221.300 1.572 10 0 BDAERN NC(=O)N1c2ccccc2NC[C@H]1c1c[nH]cn1 ZINC000616686750 343537147 /nfs/dbraw/zinc/53/71/47/343537147.db2.gz RJHFONDPHKFNOQ-NSHDSACASA-N 0 0 243.270 1.462 10 0 BDAERN CCc1nc(C)cc(N2C[C@H](C)C[C@@H](O)C2)n1 ZINC000401601029 529730435 /nfs/dbraw/zinc/73/04/35/529730435.db2.gz AAMGSBCYCQNTOZ-MWLCHTKSSA-N 0 0 235.331 1.555 10 0 BDAERN Nc1cn(CCSC(F)(F)F)ccc1=O ZINC000123449185 537788265 /nfs/dbraw/zinc/78/82/65/537788265.db2.gz KFZAMFNKOIMNKM-UHFFFAOYSA-N 0 0 238.234 1.684 10 0 BDAERN CCc1cnc(CN2CC(=O)CC2=O)s1 ZINC000234178865 343601216 /nfs/dbraw/zinc/60/12/16/343601216.db2.gz MVINEPHVVNMJPZ-UHFFFAOYSA-N 0 0 224.285 1.007 10 0 BDAERN OCC1(O)c2ccccc2-c2ccccc21 ZINC000167910695 343609356 /nfs/dbraw/zinc/60/93/56/343609356.db2.gz STLATKXVYGAVTO-UHFFFAOYSA-N 0 0 212.248 1.895 10 0 BDAERN COC1=CC2=CCC[C@@H]3C2=C1CN[C@H](C)C3=O ZINC000205050155 343613759 /nfs/dbraw/zinc/61/37/59/343613759.db2.gz KBRCDIUULCUJBS-PSASIEDQSA-N 0 0 231.295 1.724 10 0 BDAERN COc1nscc1[C@H]1NCCc2occc21 ZINC000712929350 537796070 /nfs/dbraw/zinc/79/60/70/537796070.db2.gz CXNNXFUAZWEORZ-JTQLQIEISA-N 0 0 236.296 1.980 10 0 BDAERN CCOC(=O)c1c(N)noc1C(C)(C)C ZINC000261300531 349820596 /nfs/dbraw/zinc/82/05/96/349820596.db2.gz QIXVPRWGPBQACQ-UHFFFAOYSA-N 0 0 212.249 1.731 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)NCc1c[nH]c(=O)[nH]1 ZINC000379863112 343643307 /nfs/dbraw/zinc/64/33/07/343643307.db2.gz VERGBZRDJXTVDQ-IONNQARKSA-N 0 0 223.276 1.168 10 0 BDAERN CC(C)[C@@H](C)NC(=O)N(C)C[C@H]1CCOC1 ZINC000175534206 259367087 /nfs/dbraw/zinc/36/70/87/259367087.db2.gz BSTCZBZSWPEOPT-GHMZBOCLSA-N 0 0 228.336 1.709 10 0 BDAERN COC(=O)C[C@H]1C[N@@H+]([C@@H](C)C(C)C)CCO1 ZINC000319545563 343629645 /nfs/dbraw/zinc/62/96/45/343629645.db2.gz MYWOLDXVTHUSSX-QWRGUYRKSA-N 0 0 229.320 1.295 10 0 BDAERN CC1(C)O[C@@H](CO)[C@H](c2ccccc2)O1 ZINC000196510711 343631890 /nfs/dbraw/zinc/63/18/90/343631890.db2.gz INLPMARGHPUMDP-QWRGUYRKSA-N 0 0 208.257 1.872 10 0 BDAERN COc1ccc2c(c1)OC[C@H]1[NH2+]CCC=C21 ZINC000196741104 343633898 /nfs/dbraw/zinc/63/38/98/343633898.db2.gz PBSAIVGTSZXFEZ-GFCCVEGCSA-N 0 0 217.268 1.833 10 0 BDAERN CN(C)c1nc(C(C)(C)C)c(CO)s1 ZINC000055002891 343664184 /nfs/dbraw/zinc/66/41/84/343664184.db2.gz QDASDOAIZCABHV-UHFFFAOYSA-N 0 0 214.334 1.999 10 0 BDAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccsc1 ZINC000077102956 343666643 /nfs/dbraw/zinc/66/66/43/343666643.db2.gz MIWOMYNQUGRACA-VHSXEESVSA-N 0 0 225.313 1.781 10 0 BDAERN CCCCOc1ccnc(NCCO)n1 ZINC000058825566 343702443 /nfs/dbraw/zinc/70/24/43/343702443.db2.gz HXMHOLRVZDXYFB-UHFFFAOYSA-N 0 0 211.265 1.060 10 0 BDAERN C[C@H]1CCC[C@@H]1CNc1nc(N)ns1 ZINC000230719634 346955499 /nfs/dbraw/zinc/95/54/99/346955499.db2.gz CDTAWYJNYAYDPS-NKWVEPMBSA-N 0 0 212.322 1.968 10 0 BDAERN COC(=O)Cn1ccc2ccc(OC)nc21 ZINC000206381296 343680674 /nfs/dbraw/zinc/68/06/74/343680674.db2.gz VQMJAAOZUSEZOP-UHFFFAOYSA-N 0 0 220.228 1.218 10 0 BDAERN Nc1ccc(=O)n(CCc2cccs2)c1 ZINC000082602341 537805876 /nfs/dbraw/zinc/80/58/76/537805876.db2.gz QPKPKHISSFVCCZ-UHFFFAOYSA-N 0 0 220.297 1.735 10 0 BDAERN Cc1nc(N2CCCOCC2)sc1C=O ZINC000061936957 343730373 /nfs/dbraw/zinc/73/03/73/343730373.db2.gz IXQHBUWJDQRRDZ-UHFFFAOYSA-N 0 0 226.301 1.491 10 0 BDAERN CNc1nnc(Cc2cccs2)n1C ZINC000159016530 346969904 /nfs/dbraw/zinc/96/99/04/346969904.db2.gz LAZJDOQOHDSNBV-UHFFFAOYSA-N 0 0 208.290 1.509 10 0 BDAERN C[C@H](C(=O)N1CC[C@@H](C)[C@@H](O)C1)c1cccnc1 ZINC000089411581 343746376 /nfs/dbraw/zinc/74/63/76/343746376.db2.gz ZGNZOENLZZEAMD-MDZLAQPJSA-N 0 0 248.326 1.414 10 0 BDAERN Cc1cnc(=O)n(CC(=O)C(C)(C)C)c1 ZINC000063050044 343748430 /nfs/dbraw/zinc/74/84/30/343748430.db2.gz RUJOCUFQSOMBFW-UHFFFAOYSA-N 0 0 208.261 1.167 10 0 BDAERN CC(C)(C)SCc1nnsc1NN ZINC000051150283 346963858 /nfs/dbraw/zinc/96/38/58/346963858.db2.gz MYWVDEXJIQVCRD-UHFFFAOYSA-N 0 0 218.351 1.855 10 0 BDAERN O[C@H]1CCCN(c2nsnc2Cl)C1 ZINC000035232222 343779023 /nfs/dbraw/zinc/77/90/23/343779023.db2.gz PZTHEBLGXGOPIB-YFKPBYRVSA-N 0 0 219.697 1.153 10 0 BDAERN CN(c1ccccc1N)C1CCOCC1 ZINC000036320417 343779297 /nfs/dbraw/zinc/77/92/97/343779297.db2.gz BAPVUFDZDYXFOP-UHFFFAOYSA-N 0 0 206.289 1.884 10 0 BDAERN CC(C)(C)OC(=O)N1CC[C@@H]2NC(=O)CC[C@H]21 ZINC000238112890 537816162 /nfs/dbraw/zinc/81/61/62/537816162.db2.gz GBUYMNJLJVTOPZ-DTWKUNHWSA-N 0 0 240.303 1.274 10 0 BDAERN COC(=O)[C@@H](Nc1cc(Cl)ncn1)C(C)C ZINC000043438499 343780288 /nfs/dbraw/zinc/78/02/88/343780288.db2.gz WBNIBWDDCLORSP-VIFPVBQESA-N 0 0 243.694 1.740 10 0 BDAERN Nc1cc(Cc2ccccc2F)ncn1 ZINC000107466737 343785887 /nfs/dbraw/zinc/78/58/87/343785887.db2.gz FGGNKYBOTLMHSU-UHFFFAOYSA-N 0 0 203.220 1.789 10 0 BDAERN COc1ccc(Cn2cnc(C=O)c2)cc1F ZINC000234963803 343794946 /nfs/dbraw/zinc/79/49/46/343794946.db2.gz FQBHJJSPIYPVKZ-UHFFFAOYSA-N 0 0 234.230 1.892 10 0 BDAERN C[C@H](NC(=O)c1ccc(Cl)s1)C(N)=S ZINC000051171981 346976933 /nfs/dbraw/zinc/97/69/33/346976933.db2.gz DKGHTWKCROXHFK-BYPYZUCNSA-N 0 0 248.760 1.806 10 0 BDAERN C[C@H](O)C1CCN(c2ncccc2N)CC1 ZINC000235575393 343795710 /nfs/dbraw/zinc/79/57/10/343795710.db2.gz SQZWGIHXWIVHCG-VIFPVBQESA-N 0 0 221.304 1.261 10 0 BDAERN CCOC(=O)c1cc2c(Cl)nccn2n1 ZINC000238291490 343795953 /nfs/dbraw/zinc/79/59/53/343795953.db2.gz RVDVBMQMOLVNCJ-UHFFFAOYSA-N 0 0 225.635 1.559 10 0 BDAERN CC(C)C[C@@H]1C[N@@H+]([C@H](C)C(=O)[O-])CC[C@H]1O ZINC000409426689 343798386 /nfs/dbraw/zinc/79/83/86/343798386.db2.gz CTSJKXDXUVMQLL-GMTAPVOTSA-N 0 0 229.320 1.188 10 0 BDAERN Nc1ccc(N2CC[C@@H]3COC[C@H]3C2)nc1 ZINC000409426743 343798937 /nfs/dbraw/zinc/79/89/37/343798937.db2.gz IQTOMRQTHHFDBS-NXEZZACHSA-N 0 0 219.288 1.137 10 0 BDAERN Nc1cccnc1N1CCC(F)(F)CC1 ZINC000405013298 343812100 /nfs/dbraw/zinc/81/21/00/343812100.db2.gz GGMWOMKCAMWUAB-UHFFFAOYSA-N 0 0 213.231 1.899 10 0 BDAERN Nc1ccc(N2C[C@H]3CCC[C@]3(CO)C2)nc1 ZINC000409425329 343818670 /nfs/dbraw/zinc/81/86/70/343818670.db2.gz AHYBBFVURLRRPO-ZWNOBZJWSA-N 0 0 233.315 1.263 10 0 BDAERN CC(F)(F)[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000409425235 343818707 /nfs/dbraw/zinc/81/87/07/343818707.db2.gz FNNAYWYENBXUOH-SSDOTTSWSA-N 0 0 207.220 1.438 10 0 BDAERN COC(=O)[C@H]1CCN(c2ccnc(Cl)c2)C1 ZINC000409426145 343821469 /nfs/dbraw/zinc/82/14/69/343821469.db2.gz DEGLXCYDZQRXAD-QMMMGPOBSA-N 0 0 240.690 1.734 10 0 BDAERN O=C([O-])C[N@@H+]1CCC[C@@]2(CCCCO2)C1 ZINC000409431838 343822879 /nfs/dbraw/zinc/82/28/79/343822879.db2.gz TWOLNQSEHJJGEK-NSHDSACASA-N 0 0 213.277 1.106 10 0 BDAERN CC[NH+](CC)[C@@H](C(=O)[O-])c1c(C)nn(C)c1C ZINC000021950307 343823491 /nfs/dbraw/zinc/82/34/91/343823491.db2.gz QEUVHNVEQUJXII-LLVKDONJSA-N 0 0 239.319 1.504 10 0 BDAERN Nc1cccnc1N1CC[C@]2(C1)CCCCO2 ZINC000409432232 343825634 /nfs/dbraw/zinc/82/56/34/343825634.db2.gz UZZBSQOUSGFSAK-ZDUSSCGKSA-N 0 0 233.315 1.813 10 0 BDAERN Nc1cccnc1N1CC[C@@]2(C1)CCCCO2 ZINC000409432231 343825824 /nfs/dbraw/zinc/82/58/24/343825824.db2.gz UZZBSQOUSGFSAK-CYBMUJFWSA-N 0 0 233.315 1.813 10 0 BDAERN COC[C@@H]1C[N@@H+]([C@@H](C)C(=O)[O-])CC1(C)C ZINC000409432301 343826224 /nfs/dbraw/zinc/82/62/24/343826224.db2.gz KZWWEDRIGQYUBR-IUCAKERBSA-N 0 0 215.293 1.064 10 0 BDAERN O=C([O-])C1CCC([NH+]2C[C@@H]3COC[C@H]3C2)CC1 ZINC000409432515 343826621 /nfs/dbraw/zinc/82/66/21/343826621.db2.gz VWWWPEMMZITWQW-BFUDSRACSA-N 0 0 239.315 1.208 10 0 BDAERN Nc1ccccc1N1CC(F)(F)C[C@@H]1CO ZINC000409432688 343826911 /nfs/dbraw/zinc/82/69/11/343826911.db2.gz LQHYRXCVZXPOGG-MRVPVSSYSA-N 0 0 228.242 1.475 10 0 BDAERN Cc1nc(Cl)cc(N2C[C@H]3C[C@@H](C2)C3O)n1 ZINC000409430376 343808012 /nfs/dbraw/zinc/80/80/12/343808012.db2.gz QNVXVHUVMRJERK-OQJHAAMPSA-N 0 0 239.706 1.255 10 0 BDAERN Cc1oncc1C(=O)N1CCC(CCO)CC1 ZINC000400971152 343811682 /nfs/dbraw/zinc/81/16/82/343811682.db2.gz JNTOUIMLMMOVSY-UHFFFAOYSA-N 0 0 238.287 1.218 10 0 BDAERN CCn1c(-c2ccccc2C)cc(=O)[nH]c1=O ZINC000409439972 343853991 /nfs/dbraw/zinc/85/39/91/343853991.db2.gz UQWSZEZYYLDCMH-UHFFFAOYSA-N 0 0 230.267 1.944 10 0 BDAERN Cn1nc(-c2cccnc2)c2c1CCOC2 ZINC000409441200 343855617 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344886440 /nfs/dbraw/zinc/88/64/40/344886440.db2.gz LUBNIUIQOZXFDM-PHDIDXHHSA-N 0 0 213.306 1.229 10 0 BDAERN Nc1ccc2c(c1)NC(=O)C(F)(F)O2 ZINC000039115544 344886606 /nfs/dbraw/zinc/88/66/06/344886606.db2.gz NHGWXJWYOGTDMO-UHFFFAOYSA-N 0 0 200.144 1.193 10 0 BDAERN CCCn1cc(N)c(-c2cnn(C)c2)n1 ZINC000135774196 344889689 /nfs/dbraw/zinc/88/96/89/344889689.db2.gz CVQMVKORLQYZLA-UHFFFAOYSA-N 0 0 205.265 1.276 10 0 BDAERN Cn1ncnc1CNc1ncnc2sccc21 ZINC000078677113 344896278 /nfs/dbraw/zinc/89/62/78/344896278.db2.gz VJGOVJYRIBTXIM-UHFFFAOYSA-N 0 0 246.299 1.432 10 0 BDAERN C[C@@H](NC(=S)NN)c1ccsc1 ZINC000061364822 344922318 /nfs/dbraw/zinc/92/23/18/344922318.db2.gz KYNJYCCASJBRCK-RXMQYKEDSA-N 0 0 201.320 1.147 10 0 BDAERN Nc1ncn(C[C@H]2CCCC(F)(F)C2)n1 ZINC000301000430 537875691 /nfs/dbraw/zinc/87/56/91/537875691.db2.gz VSBRUMUZQYEMGH-ZETCQYMHSA-N 0 0 216.235 1.686 10 0 BDAERN C[C@H](NC(=O)N[C@@H]1CCC[C@]1(C)CO)C1CC1 ZINC000408251921 344925223 /nfs/dbraw/zinc/92/52/23/344925223.db2.gz 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345011268 /nfs/dbraw/zinc/01/12/68/345011268.db2.gz IDPURRSJZSCOEI-UHFFFAOYSA-N 0 0 227.314 1.652 10 0 BDAERN C[C@H]1CSC(NCc2ccncn2)=[NH+]1 ZINC000235664100 344978205 /nfs/dbraw/zinc/97/82/05/344978205.db2.gz MIQLQIVWQIFBPP-ZETCQYMHSA-N 0 0 208.290 1.058 10 0 BDAERN Nc1cnn(C[C@H]2CC[C@@H](C3CC3)O2)c1 ZINC000715382108 537883363 /nfs/dbraw/zinc/88/33/63/537883363.db2.gz CQPHGTUDQZAYAP-MNOVXSKESA-N 0 0 207.277 1.423 10 0 BDAERN [NH3+][C@@H](CC(=O)[O-])c1cc(F)cc(Cl)c1 ZINC000044218694 344984044 /nfs/dbraw/zinc/98/40/44/344984044.db2.gz GCLKAWCOMSTCGQ-QMMMGPOBSA-N 0 0 217.627 1.954 10 0 BDAERN [NH3+][C@H](Cc1sc(Cl)nc1Cl)C(=O)[O-] ZINC000044284279 345008072 /nfs/dbraw/zinc/00/80/72/345008072.db2.gz DODFFLVUFCWUHR-UWTATZPHSA-N 0 0 241.099 1.404 10 0 BDAERN CCOC(=O)c1cc(Br)c(N)cn1 ZINC000238303891 345015211 /nfs/dbraw/zinc/01/52/11/345015211.db2.gz PBBYSRVQAKYYAK-UHFFFAOYSA-N 0 0 245.076 1.603 10 0 BDAERN COC(=O)c1cnc(CO)cc1Cl ZINC000238330068 345023521 /nfs/dbraw/zinc/02/35/21/345023521.db2.gz GXBOXIHFSHBEJF-UHFFFAOYSA-N 0 0 201.609 1.014 10 0 BDAERN COC(=O)c1c(Br)ccc(N)c1O ZINC000238332332 345024278 /nfs/dbraw/zinc/02/42/78/345024278.db2.gz VMPYXCHNZRPDKC-UHFFFAOYSA-N 0 0 246.060 1.524 10 0 BDAERN N#Cc1cc(C=O)ccc1Oc1cncnc1 ZINC000114750144 345025041 /nfs/dbraw/zinc/02/50/41/345025041.db2.gz LPAJLHXUOPBCOO-UHFFFAOYSA-N 0 0 225.207 1.953 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](C)C(O)[C@@H](C)C2)O1 ZINC000618277861 345052571 /nfs/dbraw/zinc/05/25/71/345052571.db2.gz REWWAUIKCDIQDN-UKKRHICBSA-N 0 0 241.331 1.029 10 0 BDAERN [NH3+][C@H](Cn1ccnc1)c1cccc(O)c1 ZINC000011848848 345031283 /nfs/dbraw/zinc/03/12/83/345031283.db2.gz FQTPJVARBMEFRB-LLVKDONJSA-N 0 0 203.245 1.289 10 0 BDAERN COc1ccc(N)c(Br)c1O ZINC000238361896 345032210 /nfs/dbraw/zinc/03/22/10/345032210.db2.gz WGXKPIPSLMLVGU-UHFFFAOYSA-N 0 0 218.050 1.746 10 0 BDAERN Cc1ccc(O[C@H](C)C(=O)[O-])c([C@@H](C)[NH3+])c1 ZINC000043625220 178819099 /nfs/dbraw/zinc/81/90/99/178819099.db2.gz VAFGCZFIZFBPIS-RKDXNWHRSA-N 0 0 223.272 1.867 10 0 BDAERN CC(C)(C)OC(=O)CC1(ON)CCC1 ZINC000675053588 537887112 /nfs/dbraw/zinc/88/71/12/537887112.db2.gz JFXULYDEKNNEIH-UHFFFAOYSA-N 0 0 201.266 1.531 10 0 BDAERN O=Cc1nc(OC(F)(F)F)ccc1O ZINC000238721209 345118543 /nfs/dbraw/zinc/11/85/43/345118543.db2.gz YJHRLQMHSYBJLD-UHFFFAOYSA-N 0 0 207.107 1.498 10 0 BDAERN O=Cc1[nH]c(=O)ccc1OC(F)(F)F ZINC000238720961 345118698 /nfs/dbraw/zinc/11/86/98/345118698.db2.gz HVMDFVHRNUCUEO-UHFFFAOYSA-N 0 0 207.107 1.498 10 0 BDAERN NC(=O)c1cc(Cl)ncc1OC(F)(F)F ZINC000238606915 345091689 /nfs/dbraw/zinc/09/16/89/345091689.db2.gz JCRJAYFCTVQXHA-UHFFFAOYSA-N 0 0 240.568 1.733 10 0 BDAERN [NH3+][C@]1(C(=O)[O-])CCc2cccc(Cl)c21 ZINC000238611958 345092577 /nfs/dbraw/zinc/09/25/77/345092577.db2.gz ZBDDQZUNDJTGEG-SNVBAGLBSA-N 0 0 211.648 1.525 10 0 BDAERN NC(=O)c1ccc(OC(F)(F)F)cn1 ZINC000238623823 345094691 /nfs/dbraw/zinc/09/46/91/345094691.db2.gz 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/nfs/dbraw/zinc/19/60/78/346196078.db2.gz SRVBJMFAAQLKMZ-YFKPBYRVSA-N 0 0 235.150 1.905 10 0 BDAERN Cc1cccc(=O)n1Cc1nc(N)ccc1Cl ZINC000061639599 179003351 /nfs/dbraw/zinc/00/33/51/179003351.db2.gz XINKJRDCQCCJOZ-UHFFFAOYSA-N 0 0 249.701 1.836 10 0 BDAERN Nc1nccnc1SCc1ccoc1 ZINC000236355983 346228836 /nfs/dbraw/zinc/22/88/36/346228836.db2.gz UFDHBYNRYWDKFK-UHFFFAOYSA-N 0 0 207.258 1.944 10 0 BDAERN Cc1cccc(C(=O)N(C)CCC(N)=S)c1 ZINC000019834428 179004381 /nfs/dbraw/zinc/00/43/81/179004381.db2.gz UOOCEPWKSNGFMV-UHFFFAOYSA-N 0 0 236.340 1.743 10 0 BDAERN Cc1cccc(C(=O)N(C)C[C@H](C)O)c1N ZINC000051816818 179005061 /nfs/dbraw/zinc/00/50/61/179005061.db2.gz XIDUGJXCBJFFEN-VIFPVBQESA-N 0 0 222.288 1.030 10 0 BDAERN Nc1ncc(F)cc1C(=O)NCc1ccccc1 ZINC000236361081 346232191 /nfs/dbraw/zinc/23/21/91/346232191.db2.gz NJQJYZFTNKPWRM-UHFFFAOYSA-N 0 0 245.257 1.733 10 0 BDAERN C[C@@H]1CCC(C)(C)C[C@H]1S(N)(=O)=O ZINC000669375909 537958443 /nfs/dbraw/zinc/95/84/43/537958443.db2.gz 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/nfs/dbraw/zinc/97/98/76/537979876.db2.gz CJUTXISQRQLFJF-UHFFFAOYSA-N 0 0 201.266 1.380 10 0 BDAERN COC(=O)[C@H](C)NC[C@]12CCC[C@H]1OCC2 ZINC000675054940 537980601 /nfs/dbraw/zinc/98/06/01/537980601.db2.gz LTYWEBVFZQJOLF-HOSYDEDBSA-N 0 0 227.304 1.097 10 0 BDAERN N[C@@H](CNC(=O)C1CCCC1)C(F)(F)F ZINC000669379731 537980712 /nfs/dbraw/zinc/98/07/12/537980712.db2.gz AIRUTKIABRCSLI-ZETCQYMHSA-N 0 0 224.226 1.182 10 0 BDAERN CCOC(=O)CN(C(C)=O)c1ccccc1C ZINC000215990174 349965325 /nfs/dbraw/zinc/96/53/25/349965325.db2.gz OWVQZGNCBJISMH-UHFFFAOYSA-N 0 0 235.283 1.911 10 0 BDAERN CCc1nnc(CN2CCS[C@@H](C)C2)n1C ZINC000171686658 346458081 /nfs/dbraw/zinc/45/80/81/346458081.db2.gz SZWYPNQGARVEMX-VIFPVBQESA-N 0 0 240.376 1.315 10 0 BDAERN O=S(=O)(N[C@H]1C=CCCC1)[C@@H]1CCCOC1 ZINC000334408064 133628013 /nfs/dbraw/zinc/62/80/13/133628013.db2.gz ITBHBTNMLBWMGM-WDEREUQCSA-N 0 0 245.344 1.194 10 0 BDAERN CC1CC(C(=O)N[C@@H]2CCCC[C@@H]2O)C1 ZINC000636402654 346469392 /nfs/dbraw/zinc/46/93/92/346469392.db2.gz KUHSFZQOBKNDFY-LXKPXOPUSA-N 0 0 211.305 1.452 10 0 BDAERN Cc1cccc(C[C@]2(C(=O)[O-])CCC[NH2+]C2)c1 ZINC000041260709 179106808 /nfs/dbraw/zinc/10/68/08/179106808.db2.gz JNWNRLHYBQSFSM-CQSZACIVSA-N 0 0 233.311 1.992 10 0 BDAERN Cc1ccnc(CO)c1Br ZINC000148996814 346511101 /nfs/dbraw/zinc/51/11/01/346511101.db2.gz NMBNFBNOGDRMPK-UHFFFAOYSA-N 0 0 202.051 1.645 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)NCC(C)C ZINC000035346781 179121254 /nfs/dbraw/zinc/12/12/54/179121254.db2.gz ZHCQMTMAMMEHGT-UHFFFAOYSA-N 0 0 242.344 1.512 10 0 BDAERN C[C@]1(C(=O)[C@H]2CCOC2)CCCS1 ZINC000164723728 346620128 /nfs/dbraw/zinc/62/01/28/346620128.db2.gz QLNMTMKNGNLPII-WCBMZHEXSA-N 0 0 200.303 1.878 10 0 BDAERN CNC(=S)N(C)Cc1cccc(C)n1 ZINC000164445726 346604767 /nfs/dbraw/zinc/60/47/67/346604767.db2.gz GCXYIAJMODBQHN-UHFFFAOYSA-N 0 0 209.318 1.326 10 0 BDAERN NN=c1[nH]ncc2c1ncn2C1CCCC1 ZINC000725242342 537984146 /nfs/dbraw/zinc/98/41/46/537984146.db2.gz VRJHTIPJGGXUAQ-UHFFFAOYSA-N 0 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C[NH2+][C@H](C(=O)[O-])C(C)(C)Cc1ccccc1 ZINC000166456025 346676965 /nfs/dbraw/zinc/67/69/65/346676965.db2.gz FYJLSKQBORQIDN-LLVKDONJSA-N 0 0 221.300 1.928 10 0 BDAERN CCCC[C@H](C)C(=O)N1C[C@H](OC)C[C@H]1CO ZINC000345310531 365849941 /nfs/dbraw/zinc/84/99/41/365849941.db2.gz LHIVHFBTDVVRNI-SDDRHHMPSA-N 0 0 243.347 1.421 10 0 BDAERN Cc1cccc(N[C@@H](C)C(=O)N2CCOCC2)c1 ZINC000055420951 179153200 /nfs/dbraw/zinc/15/32/00/179153200.db2.gz YXRKWFWDKPAKNX-LBPRGKRZSA-N 0 0 248.326 1.654 10 0 BDAERN C[C@H](Nc1nnnn1C)c1cccs1 ZINC000062938971 346751848 /nfs/dbraw/zinc/75/18/48/346751848.db2.gz QCOJTLKXHUPKFH-LURJTMIESA-N 0 0 209.278 1.445 10 0 BDAERN CC[C@H](c1nccs1)N1CCNC1=O ZINC000169120033 346753080 /nfs/dbraw/zinc/75/30/80/346753080.db2.gz XBZBNQWVEXJKSM-SSDOTTSWSA-N 0 0 211.290 1.619 10 0 BDAERN Cc1cccc(OCC(=O)N2CCCC2)c1N ZINC000035283651 179163310 /nfs/dbraw/zinc/16/33/10/179163310.db2.gz NASIKHHCMQPEFP-UHFFFAOYSA-N 0 0 234.299 1.578 10 0 BDAERN Cc1cccc(OCC[NH2+]C[C@@H](C)C(=O)[O-])c1 ZINC000042896610 179167964 /nfs/dbraw/zinc/16/79/64/179167964.db2.gz UCYOSYWYMMSZMQ-LLVKDONJSA-N 0 0 237.299 1.684 10 0 BDAERN Cc1cccc(OCC[NH2+]CCCC(=O)[O-])c1 ZINC000035422667 179168805 /nfs/dbraw/zinc/16/88/05/179168805.db2.gz RCWYJUIXKFVJBJ-UHFFFAOYSA-N 0 0 237.299 1.828 10 0 BDAERN Cc1cccc(Nc2nc(C)cc(N)n2)n1 ZINC000074934124 179159127 /nfs/dbraw/zinc/15/91/27/179159127.db2.gz TWJAVGRONQLINE-UHFFFAOYSA-N 0 0 215.260 1.814 10 0 BDAERN Cc1cccc(O[C@@H](C)C(=O)NC(C)C)c1N ZINC000035283453 179173238 /nfs/dbraw/zinc/17/32/38/179173238.db2.gz HNFIKMVBAWHAST-JTQLQIEISA-N 0 0 236.315 1.869 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCC(F)(F)C1 ZINC000684564317 488327519 /nfs/dbraw/zinc/32/75/19/488327519.db2.gz OSDHITMZOKPFHT-OPRDCNLKSA-N 0 0 247.285 1.842 10 0 BDAERN C[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000071782404 347250568 /nfs/dbraw/zinc/25/05/68/347250568.db2.gz FCPSPYMNNPXIJM-SSDOTTSWSA-N 0 0 234.211 1.494 10 0 BDAERN Cc1ccc([C@H](O)[C@H](C)S(C)(=O)=O)s1 ZINC000167819285 347227094 /nfs/dbraw/zinc/22/70/94/347227094.db2.gz HALDFFDPOVDHLO-IONNQARKSA-N 0 0 234.342 1.523 10 0 BDAERN Cn1cnc2c1[C@@H](c1cscn1)NCC2 ZINC000725242802 537988161 /nfs/dbraw/zinc/98/81/61/537988161.db2.gz UIUZRRIPHVCZFX-SECBINFHSA-N 0 0 220.301 1.112 10 0 BDAERN Cc1ccsc1[C@H](O)[C@@H](C)S(C)(=O)=O ZINC000167829073 347243512 /nfs/dbraw/zinc/24/35/12/347243512.db2.gz FIDXMSGVRUBKQE-HTQZYQBOSA-N 0 0 234.342 1.523 10 0 BDAERN CCN(C(=O)NCC1(CCO)CC1)C(C)C ZINC000188946125 347293315 /nfs/dbraw/zinc/29/33/15/347293315.db2.gz QQEMMXMXRBMGEL-UHFFFAOYSA-N 0 0 228.336 1.589 10 0 BDAERN CCOCCCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000188996979 347294279 /nfs/dbraw/zinc/29/42/79/347294279.db2.gz GGWDCADKMMVVSU-NEPJUHHUSA-N 0 0 243.347 1.734 10 0 BDAERN CO[C@@H]1CCC[C@H]([C@@H]2CSC[C@H]2O)C1 ZINC000250481319 362806420 /nfs/dbraw/zinc/80/64/20/362806420.db2.gz WSJDKWUJZHEFOI-ZRUFSTJUSA-N 0 0 216.346 1.916 10 0 BDAERN O=C1Nc2c(cccc2Br)[C@H]1O ZINC000104453741 537988740 /nfs/dbraw/zinc/98/87/40/537988740.db2.gz NIPFCYPHZHIRNI-SSDOTTSWSA-N 0 0 228.045 1.435 10 0 BDAERN Cc1cnc(C)c(NC2CCC(O)CC2)n1 ZINC000082188882 347306358 /nfs/dbraw/zinc/30/63/58/347306358.db2.gz BJJVIUYBJQPJCA-UHFFFAOYSA-N 0 0 221.304 1.809 10 0 BDAERN Cc1cccc2c1C(=O)N(C)[C@@]21CC(=O)NC1=O ZINC000003781549 179212929 /nfs/dbraw/zinc/21/29/29/179212929.db2.gz QDVSIOCTFYAURL-ZDUSSCGKSA-N 0 0 244.250 1.163 10 0 BDAERN O=C([O-])[C@H]1CCCCC[N@@H+]1[C@H]1CCOC1 ZINC000250878364 362825429 /nfs/dbraw/zinc/82/54/29/362825429.db2.gz USLFGYUNXPMPGX-VHSXEESVSA-N 0 0 213.277 1.105 10 0 BDAERN CCC[C@H]1N(C(C)=O)C[C@]12C[C@H]1O[C@H]1C2 ZINC000669380485 537989453 /nfs/dbraw/zinc/98/94/53/537989453.db2.gz OGFZJLGFSVWPDX-WRWGMCAJSA-N 0 0 209.289 1.565 10 0 BDAERN Cc1cccc2c1NC(=O)C21O[C@@H](C)[C@H](C)O1 ZINC000026463589 179219842 /nfs/dbraw/zinc/21/98/42/179219842.db2.gz NHYYKPAIMYJECH-IUCAKERBSA-N 0 0 233.267 1.924 10 0 BDAERN CC[C@H]1Cc2c(c(C(=O)OC)ccc2N)O1 ZINC000616567634 347431760 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O=C([O-])c1cccc([C@H]2CC[N@@H+](CCO)C2)c1 ZINC000616613751 350067091 /nfs/dbraw/zinc/06/70/91/350067091.db2.gz PBNULTLKDMGCOT-LBPRGKRZSA-N 0 0 235.283 1.166 10 0 BDAERN COC(=O)CCC(=O)Nc1cnc(C2CC2)cn1 ZINC000218921833 350107671 /nfs/dbraw/zinc/10/76/71/350107671.db2.gz QAIVAXKAVRKBGZ-UHFFFAOYSA-N 0 0 249.270 1.246 10 0 BDAERN Cc1nc(N)sc1SC[C@@H](C)O ZINC000037688067 180000651 /nfs/dbraw/zinc/00/06/51/180000651.db2.gz OHMVDZQIBUCPOG-SCSAIBSYSA-N 0 0 204.320 1.507 10 0 BDAERN Cc1nc(N2CCCC2)sc1C(N)=S ZINC000082422094 180001440 /nfs/dbraw/zinc/00/14/40/180001440.db2.gz NKUSWJCLHYJLOG-UHFFFAOYSA-N 0 0 227.358 1.686 10 0 BDAERN Cc1nc(N)sc1SC[C@@H]1CCOCO1 ZINC000037036754 180001475 /nfs/dbraw/zinc/00/14/75/180001475.db2.gz JLULCYWAQOPKKI-ZETCQYMHSA-N 0 0 246.357 1.889 10 0 BDAERN Cc1nc(NC(=O)C2CCC2)sc1N ZINC000074372904 180005569 /nfs/dbraw/zinc/00/55/69/180005569.db2.gz NSCLHURHASLJLN-UHFFFAOYSA-N 0 0 211.290 1.772 10 0 BDAERN CCOC(=O)[C@H](CC(=O)C(F)F)C(=O)C1CC1 ZINC000725248147 538050730 /nfs/dbraw/zinc/05/07/30/538050730.db2.gz LZQCTECVVREJRT-SSDOTTSWSA-N 0 0 248.225 1.369 10 0 BDAERN Cc1nc(N[C@@H](C)[C@H](C)O)sc1C ZINC000306226531 180022180 /nfs/dbraw/zinc/02/21/80/180022180.db2.gz VUTAKTKHIVJDGF-FSPLSTOPSA-N 0 0 200.307 1.941 10 0 BDAERN C[C@@H](OC(C)(C)C)[C@H](N)c1ncccn1 ZINC000725255075 538049918 /nfs/dbraw/zinc/04/99/18/538049918.db2.gz QNTYVDRVQDWMQX-BDAKNGLRSA-N 0 0 209.293 1.680 10 0 BDAERN Cc1nc([C@@H](C)Nc2cnccn2)cs1 ZINC000336750435 180034258 /nfs/dbraw/zinc/03/42/58/180034258.db2.gz FUWUVLJGZUHLGF-SSDOTTSWSA-N 0 0 220.301 1.837 10 0 BDAERN Cc1nc([C@H](C)N[C@@H](C)C(N)=O)c(C)s1 ZINC000035792565 180051954 /nfs/dbraw/zinc/05/19/54/180051954.db2.gz CXJBNEHEFSTLOX-WDSKDSINSA-N 0 0 227.333 1.284 10 0 BDAERN CCC[NH+]1CCC(Cl)(C(=O)[O-])CC1 ZINC000725255226 538050844 /nfs/dbraw/zinc/05/08/44/538050844.db2.gz GGHLLJBVSKZHCQ-UHFFFAOYSA-N 0 0 205.685 1.554 10 0 BDAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](C)n1ncc(Cl)c1C ZINC000725255920 538052968 /nfs/dbraw/zinc/05/29/68/538052968.db2.gz JLEXNUGBKQMJAL-HTRCEHHLSA-N 0 0 231.683 1.079 10 0 BDAERN COC(=O)c1nnn(CCF)c1C1CCCC1 ZINC000725255529 538053013 /nfs/dbraw/zinc/05/30/13/538053013.db2.gz DIWZYGIORDVMLP-UHFFFAOYSA-N 0 0 241.266 1.692 10 0 BDAERN Cc1nc2cc(NCC(N)=O)c(N)cc2s1 ZINC000035342439 180083687 /nfs/dbraw/zinc/08/36/87/180083687.db2.gz JHZDHJKKFSOPAI-UHFFFAOYSA-N 0 0 236.300 1.084 10 0 BDAERN Cc1nc2ccc(O)c(NC=O)c2s1 ZINC000045237088 180096311 /nfs/dbraw/zinc/09/63/11/180096311.db2.gz PRCOHNDAZNKYIJ-UHFFFAOYSA-N 0 0 208.242 1.879 10 0 BDAERN O=C([O-])[C@@H]1Cc2ccc(C3CC3)cc2C[NH2+]1 ZINC000725255784 538053458 /nfs/dbraw/zinc/05/34/58/538053458.db2.gz MKNINEHFKNPVHD-LBPRGKRZSA-N 0 0 217.268 1.663 10 0 BDAERN CS[C@H](C)CNC(=O)N[C@@H]1CCO[C@@H]1C ZINC000133242208 191038655 /nfs/dbraw/zinc/03/86/55/191038655.db2.gz DEZIRGOWJJOEIP-IWSPIJDZSA-N 0 0 232.349 1.215 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)[C@H]1CC1(C)C ZINC000119697525 180111248 /nfs/dbraw/zinc/11/12/48/180111248.db2.gz OMFXVXITZOVJAL-NXEZZACHSA-N 0 0 248.330 1.584 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)[C@@]1(C)CCCO1 ZINC000133446721 191039969 /nfs/dbraw/zinc/03/99/69/191039969.db2.gz XLRNUVDMSPWRJQ-BXKDBHETSA-N 0 0 229.320 1.079 10 0 BDAERN CCOc1ccc2c(n1)C(C)(C)NC2=O ZINC000220083783 350161883 /nfs/dbraw/zinc/16/18/83/350161883.db2.gz UHSKISQODAOERC-UHFFFAOYSA-N 0 0 206.245 1.459 10 0 BDAERN O=C1Nc2ccccc2[C@]1(O)c1ccc[nH]1 ZINC000304536715 350162322 /nfs/dbraw/zinc/16/23/22/350162322.db2.gz MRDZZBWFIIWBSD-LBPRGKRZSA-N 0 0 214.224 1.203 10 0 BDAERN C[C@@H]1[C@@H](C)CCC[N@@H+]1Cc1oncc1C(=O)[O-] ZINC000304564473 350162706 /nfs/dbraw/zinc/16/27/06/350162706.db2.gz HEJCVTCIRRRJML-DTWKUNHWSA-N 0 0 238.287 1.993 10 0 BDAERN CCCn1nc(-c2ccnn2C)c2c(N)n[nH]c21 ZINC000725256858 538059039 /nfs/dbraw/zinc/05/90/39/538059039.db2.gz ALBUFGOVDRCWHQ-UHFFFAOYSA-N 0 0 245.290 1.152 10 0 BDAERN Cc1nc2ccccc2n1[C@H](C)C(N)=O ZINC000057622938 180103392 /nfs/dbraw/zinc/10/33/92/180103392.db2.gz RONNYHFKCUHJDM-SSDOTTSWSA-N 0 0 203.245 1.391 10 0 BDAERN Cc1ncc(C(=O)N[C@@H](C)C(C)C)c(C)n1 ZINC000182351793 180132880 /nfs/dbraw/zinc/13/28/80/180132880.db2.gz OVXNWSBKYVFGND-QMMMGPOBSA-N 0 0 221.304 1.868 10 0 BDAERN Cc1ncc(C(=O)N[C@H](C)C(C)C)c(C)n1 ZINC000182351816 180133741 /nfs/dbraw/zinc/13/37/41/180133741.db2.gz OVXNWSBKYVFGND-MRVPVSSYSA-N 0 0 221.304 1.868 10 0 BDAERN Cc1nc2ncccn2c1Br ZINC000082372939 180115322 /nfs/dbraw/zinc/11/53/22/180115322.db2.gz XBULTBRKAYUKFA-UHFFFAOYSA-N 0 0 212.050 1.800 10 0 BDAERN Cc1nc2ncnn2c2ccn(C3CC3)c(=O)c12 ZINC000072449317 180116111 /nfs/dbraw/zinc/11/61/11/180116111.db2.gz VTZRGVZWEQKENO-UHFFFAOYSA-N 0 0 241.254 1.083 10 0 BDAERN Cc1nc[nH]c1CNC(=O)[C@H]1CCC[C@H]1C ZINC000335993981 180118907 /nfs/dbraw/zinc/11/89/07/180118907.db2.gz LDKMYYLAJYWBSF-SCZZXKLOSA-N 0 0 221.304 1.771 10 0 BDAERN CC[C@H](C)[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257753 538066975 /nfs/dbraw/zinc/06/69/75/538066975.db2.gz VTXGBAKCXYQDBT-DTWKUNHWSA-N 0 0 248.334 1.868 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000038094802 180163465 /nfs/dbraw/zinc/16/34/65/180163465.db2.gz SQFIVKZANVQIPT-DTORHVGOSA-N 0 0 249.314 1.222 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1nncs1 ZINC000038095012 180164655 /nfs/dbraw/zinc/16/46/55/180164655.db2.gz ZZGKJVBHFYPBOO-UHFFFAOYSA-N 0 0 235.272 1.076 10 0 BDAERN Cc1ncc(NC(=O)[C@@H]2CC[C@@H](C)O2)s1 ZINC000334254565 180168683 /nfs/dbraw/zinc/16/86/83/180168683.db2.gz XZXXRRHLAPHFJD-SVRRBLITSA-N 0 0 226.301 1.958 10 0 BDAERN Cc1ncc(CNC(=O)c2cc(N)c[nH]2)s1 ZINC000040997256 180150458 /nfs/dbraw/zinc/15/04/58/180150458.db2.gz ZYFXAQVIYRINMG-UHFFFAOYSA-N 0 0 236.300 1.292 10 0 BDAERN CC[C@@H](C)Cn1nnc(N)c1-c1ccnn1C ZINC000725257863 538069770 /nfs/dbraw/zinc/06/97/70/538069770.db2.gz YUQYMRUDIBQVAM-MRVPVSSYSA-N 0 0 234.307 1.307 10 0 BDAERN Cc1cccnc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000221675580 350216578 /nfs/dbraw/zinc/21/65/78/350216578.db2.gz KWNWFXNAQGTPOI-GHMZBOCLSA-N 0 0 234.299 1.639 10 0 BDAERN Cc1nccc(N[C@H]2C[C@H]3CC[C@@H]2O3)n1 ZINC000087689638 180207636 /nfs/dbraw/zinc/20/76/36/180207636.db2.gz MMOTUYIUGFOGRM-UTLUCORTSA-N 0 0 205.261 1.517 10 0 BDAERN Cc1nccc(CNCC(=O)OC(C)(C)C)n1 ZINC000038037922 180189171 /nfs/dbraw/zinc/18/91/71/180189171.db2.gz AEFGHLXIOBHCTP-UHFFFAOYSA-N 0 0 237.303 1.216 10 0 BDAERN Cc1noc(C)c1CNCc1ccnc(C)n1 ZINC000037997797 180189402 /nfs/dbraw/zinc/18/94/02/180189402.db2.gz PQVKVTKGRZRNLR-UHFFFAOYSA-N 0 0 232.287 1.680 10 0 BDAERN Cc1ncccc1C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000170988963 180213603 /nfs/dbraw/zinc/21/36/03/180213603.db2.gz PROKQHRQWFTYDJ-PWSUYJOCSA-N 0 0 234.299 1.687 10 0 BDAERN CC(=O)c1cnnn1-c1ccc(C)cc1 ZINC000072187054 350231784 /nfs/dbraw/zinc/23/17/84/350231784.db2.gz OTKKLNSPKSUMNU-UHFFFAOYSA-N 0 0 201.229 1.778 10 0 BDAERN CC(C)C[C@@H](NC1=[NH+]CCCC1)C(=O)[O-] ZINC000072417352 187442296 /nfs/dbraw/zinc/44/22/96/187442296.db2.gz SRSGPMGZXNDGEV-SECBINFHSA-N 0 0 212.293 1.658 10 0 BDAERN COC(OC)C(=O)C=C(O)C1CCCC1 ZINC000108308504 538075083 /nfs/dbraw/zinc/07/50/83/538075083.db2.gz MZQPUWYJDOEVCA-UHFFFAOYSA-N 0 0 214.261 1.324 10 0 BDAERN COC(=O)c1noc2cc(NC(C)=O)ccc21 ZINC000222468140 350242021 /nfs/dbraw/zinc/24/20/21/350242021.db2.gz KDNWMWIWDMGWOQ-UHFFFAOYSA-N 0 0 234.211 1.573 10 0 BDAERN C[C@H]1Oc2c(C[NH3+])cccc2C[C@H]1C(=O)[O-] ZINC000725260788 538084645 /nfs/dbraw/zinc/08/46/45/538084645.db2.gz WSLKTRKIIYNTTH-GMSGAONNSA-N 0 0 221.256 1.170 10 0 BDAERN Cc1nccn1C[C@@H](O)c1ccc2c(c1)OCO2 ZINC000042253199 180265606 /nfs/dbraw/zinc/26/56/06/180265606.db2.gz BYGXLVLQXYUNBM-LLVKDONJSA-N 0 0 246.266 1.654 10 0 BDAERN Cc1nccn1C[C@H]1CCCN1Cc1ccon1 ZINC000178302247 180270120 /nfs/dbraw/zinc/27/01/20/180270120.db2.gz HOHLZKJDAMXGOS-CYBMUJFWSA-N 0 0 246.314 1.844 10 0 BDAERN Nc1cc(F)cc(Sc2nc[nH]n2)c1 ZINC000037668112 350286248 /nfs/dbraw/zinc/28/62/48/350286248.db2.gz PEPRWSMUNKEHII-UHFFFAOYSA-N 0 0 210.237 1.677 10 0 BDAERN Cc1nccn1[C@@H](C)C(=O)NCCC(C)C ZINC000104294372 180270877 /nfs/dbraw/zinc/27/08/77/180270877.db2.gz LFTGHKNFXLSQGQ-JTQLQIEISA-N 0 0 223.320 1.915 10 0 BDAERN CC(=O)c1cn([C@@H]2CCNc3ccccc32)nn1 ZINC000725263237 538089776 /nfs/dbraw/zinc/08/97/76/538089776.db2.gz YHQUNUBAQPMKNY-CYBMUJFWSA-N 0 0 242.282 1.886 10 0 BDAERN O[C@H]1CCC[C@H]1n1cc(Br)cn1 ZINC000038054714 350301120 /nfs/dbraw/zinc/30/11/20/350301120.db2.gz ANYZYUZHYHEDJW-SFYZADRCSA-N 0 0 231.093 1.732 10 0 BDAERN Brc1cnn(CCn2ccnc2)c1 ZINC000038074787 350301658 /nfs/dbraw/zinc/30/16/58/350301658.db2.gz WLKJKTUPZDJIRI-UHFFFAOYSA-N 0 0 241.092 1.542 10 0 BDAERN CC(C)(C)C(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000038085233 350304403 /nfs/dbraw/zinc/30/44/03/350304403.db2.gz ALKNWBSSBNLPLR-MRVPVSSYSA-N 0 0 218.318 1.426 10 0 BDAERN CCc1ccc(CS(N)(=O)=O)s1 ZINC000038136992 350308419 /nfs/dbraw/zinc/30/84/19/350308419.db2.gz ZJFWIGHFFCOELZ-UHFFFAOYSA-N 0 0 205.304 1.099 10 0 BDAERN O[C@H]1CCCCC[C@H]1NCC(F)(F)F ZINC000037883281 350289748 /nfs/dbraw/zinc/28/97/48/350289748.db2.gz SHFQIDITPULFIA-SFYZADRCSA-N 0 0 211.227 1.832 10 0 BDAERN CCSc1cc(N)cc(S(N)(=O)=O)c1 ZINC000037934360 350291705 /nfs/dbraw/zinc/29/17/05/350291705.db2.gz PKKWZYJBKZBXHX-UHFFFAOYSA-N 0 0 232.330 1.028 10 0 BDAERN Cc1ncnn1-c1cc(N)ccc1Cl ZINC000082656032 180296173 /nfs/dbraw/zinc/29/61/73/180296173.db2.gz BGTLDXITKPPWFT-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1ncnn1-c1ccc(N)cc1Cl ZINC000082656034 180296372 /nfs/dbraw/zinc/29/63/72/180296372.db2.gz JUCDMDFUAPJSME-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1ncsc1C(=O)N1[C@H](C)COC[C@@H]1C ZINC000130703143 180303565 /nfs/dbraw/zinc/30/35/65/180303565.db2.gz JFPBRLUCRXFGNX-OCAPTIKFSA-N 0 0 240.328 1.701 10 0 BDAERN Cc1ncsc1C(=O)N1[C@H](C)COC[C@H]1C ZINC000130703581 180304252 /nfs/dbraw/zinc/30/42/52/180304252.db2.gz JFPBRLUCRXFGNX-HTQZYQBOSA-N 0 0 240.328 1.701 10 0 BDAERN Cc1ncsc1[C@H](C)[NH2+][C@@H](C)C(=O)[O-] ZINC000049358018 180326417 /nfs/dbraw/zinc/32/64/17/180326417.db2.gz HNJRUMSIPVUILV-BQBZGAKWSA-N 0 0 214.290 1.575 10 0 BDAERN Cc1nn(-c2ccc(Cl)nn2)c(C)c1C=O ZINC000019514611 180329508 /nfs/dbraw/zinc/32/95/08/180329508.db2.gz NGTCLNOOAUHIKK-UHFFFAOYSA-N 0 0 236.662 1.745 10 0 BDAERN Cc1nn(-c2ncccn2)c(N)c1Cl ZINC000043665022 180332487 /nfs/dbraw/zinc/33/24/87/180332487.db2.gz KJKRSYYLUOJWSL-UHFFFAOYSA-N 0 0 209.640 1.206 10 0 BDAERN Cc1nn(C)c(Nc2ccc3c(c2)OCO3)c1N ZINC000036749110 180360110 /nfs/dbraw/zinc/36/01/10/180360110.db2.gz UMEMGOARRLNYRY-UHFFFAOYSA-N 0 0 246.270 1.783 10 0 BDAERN Cc1nn(C)c(N[C@H](C)c2cccnc2)c1N ZINC000036749396 180360120 /nfs/dbraw/zinc/36/01/20/180360120.db2.gz UDQKERLPFAPCGK-MRVPVSSYSA-N 0 0 231.303 1.879 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](C)Nc1cn[nH]c1 ZINC000045169793 180346232 /nfs/dbraw/zinc/34/62/32/180346232.db2.gz SYXBFIWWCMFPEJ-SSDOTTSWSA-N 0 0 219.292 1.933 10 0 BDAERN Cc1nn(C)c(N(C)CCC(C)C)c1N ZINC000042457019 180351426 /nfs/dbraw/zinc/35/14/26/180351426.db2.gz ODONPKOVDFPBHU-UHFFFAOYSA-N 0 0 210.325 1.793 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)c1cccs1 ZINC000029206129 180354823 /nfs/dbraw/zinc/35/48/23/180354823.db2.gz HTXALHBQUIBELA-UHFFFAOYSA-N 0 0 221.285 1.603 10 0 BDAERN Cc1nn(C)c(N2C[C@H](C)C[C@H](C)C2)c1N ZINC000036748937 180357163 /nfs/dbraw/zinc/35/71/63/180357163.db2.gz CZGGTHURNWSLAH-DTORHVGOSA-N 0 0 222.336 1.793 10 0 BDAERN Cc1nn(C)c(N[C@H](C)c2ccccn2)c1N ZINC000036749401 180360537 /nfs/dbraw/zinc/36/05/37/180360537.db2.gz HTYSSKRBAVOJQJ-MRVPVSSYSA-N 0 0 231.303 1.879 10 0 BDAERN Cc1nn(C)cc1NCc1ccncc1 ZINC000020351672 180376639 /nfs/dbraw/zinc/37/66/39/180376639.db2.gz QSXDVIHZXHPLSF-UHFFFAOYSA-N 0 0 202.261 1.736 10 0 BDAERN COC[C@@H]1CCCN1c1nccnc1Cl ZINC000409431574 350477857 /nfs/dbraw/zinc/47/78/57/350477857.db2.gz SPNMEHPHJFPOBD-QMMMGPOBSA-N 0 0 227.695 1.745 10 0 BDAERN COC(=N)Cn1ccn2nc(C(F)(F)F)cc12 ZINC000409437320 350480281 /nfs/dbraw/zinc/48/02/81/350480281.db2.gz FJVCWLKRBZCNDU-UHFFFAOYSA-N 0 0 246.192 1.778 10 0 BDAERN Cc1nn2c(nnc2C2CCCC2)[nH]c1=O ZINC000026443445 180394917 /nfs/dbraw/zinc/39/49/17/180394917.db2.gz JGKVHHAAAYTCBN-UHFFFAOYSA-N 0 0 219.248 1.191 10 0 BDAERN OCC1CCN(c2ccnc(F)c2)CC1 ZINC000227638992 350504567 /nfs/dbraw/zinc/50/45/67/350504567.db2.gz YHARUSDXHQQVBT-UHFFFAOYSA-N 0 0 210.252 1.429 10 0 BDAERN Cc1nnc(CN(C)[C@H](C)c2cnn(C)c2)n1C ZINC000180384721 180404222 /nfs/dbraw/zinc/40/42/22/180404222.db2.gz AUEUFZDKCPNRJO-SECBINFHSA-N 0 0 248.334 1.050 10 0 BDAERN CN1C(=S)N=NC1CCC(F)(F)F ZINC000228197642 350532913 /nfs/dbraw/zinc/53/29/13/350532913.db2.gz MHRIETXWXSRCKR-UHFFFAOYSA-N 0 0 211.212 1.599 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)CC[C@H]1CCCO1 ZINC000384799072 350535184 /nfs/dbraw/zinc/53/51/84/350535184.db2.gz XKJKICTXPPDFJP-UTUOFQBUSA-N 0 0 241.331 1.317 10 0 BDAERN C[C@H]1SCCS[C@H]1C(=O)c1ccnn1C ZINC000228077325 350527249 /nfs/dbraw/zinc/52/72/49/350527249.db2.gz UQZWWUVQZDSGBR-GMSGAONNSA-N 0 0 242.369 1.840 10 0 BDAERN CCCn1nncc1[C@H]1CCC(=O)[C@@H]1C ZINC000128839928 350569441 /nfs/dbraw/zinc/56/94/41/350569441.db2.gz WFAZJFZCDBSHOX-BDAKNGLRSA-N 0 0 207.277 1.771 10 0 BDAERN COC[C@H](C)NCc1occc1C(=O)OC ZINC000309482754 350575938 /nfs/dbraw/zinc/57/59/38/350575938.db2.gz UIHSFXSFYORPIQ-QMMMGPOBSA-N 0 0 227.260 1.191 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@H]1CCCCC[NH2+]1 ZINC000725266524 538095659 /nfs/dbraw/zinc/09/56/59/538095659.db2.gz IWJILNPKSDQRKW-MRVPVSSYSA-N 0 0 238.291 1.186 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@@H]1CCCCC[NH2+]1 ZINC000725266525 538095707 /nfs/dbraw/zinc/09/57/07/538095707.db2.gz IWJILNPKSDQRKW-QMMMGPOBSA-N 0 0 238.291 1.186 10 0 BDAERN CC(=O)Nc1ccc2sc(N)nc2n1 ZINC000089229625 187453805 /nfs/dbraw/zinc/45/38/05/187453805.db2.gz UBBPSYPITRUOCF-UHFFFAOYSA-N 0 0 208.246 1.232 10 0 BDAERN O=C1CCN(C[C@@H]2CSCCS2)C1 ZINC000229613427 350580992 /nfs/dbraw/zinc/58/09/92/350580992.db2.gz MSWGTDFCLFYNQM-SECBINFHSA-N 0 0 217.359 1.110 10 0 BDAERN Cc1nnc(N[C@H]2C[C@H]2C)c(C(N)=S)c1C ZINC000052292629 180438274 /nfs/dbraw/zinc/43/82/74/180438274.db2.gz KONIOEHKOMKLHG-XRGYYRRGSA-N 0 0 236.344 1.548 10 0 BDAERN CC(=O)N1CCC(NC(F)(F)F)CC1 ZINC000095082792 187454747 /nfs/dbraw/zinc/45/47/47/187454747.db2.gz IIJHPXFUPXMESM-UHFFFAOYSA-N 0 0 210.199 1.107 10 0 BDAERN CC(=O)Oc1nccc(Br)n1 ZINC000095709421 187455907 /nfs/dbraw/zinc/45/59/07/187455907.db2.gz CHHLMWFYIAWUOR-UHFFFAOYSA-N 0 0 217.022 1.164 10 0 BDAERN Nc1cccc([C@H]2CC[N@H+](CCO)CCO2)c1 ZINC000616595439 350607649 /nfs/dbraw/zinc/60/76/49/350607649.db2.gz LSZCGYNXMPFODV-CYBMUJFWSA-N 0 0 236.315 1.025 10 0 BDAERN CCOCCC(=O)C1=C(O)C(C)(C)CC1 ZINC000125054649 538097679 /nfs/dbraw/zinc/09/76/79/538097679.db2.gz JITXTXXDYGRAMK-SECBINFHSA-N 0 0 212.289 1.987 10 0 BDAERN CCOCCC(=O)C(C)=C(O)[C@H]1C[C@H]1C ZINC000321702751 538098023 /nfs/dbraw/zinc/09/80/23/538098023.db2.gz DLCNWUTYEUVRBB-UTLUCORTSA-N 0 0 212.289 1.843 10 0 BDAERN CC(C)(C)c1nc(Cc2nn[nH]n2)cs1 ZINC000095197103 350656235 /nfs/dbraw/zinc/65/62/35/350656235.db2.gz OPDUYIFMNVNCEO-UHFFFAOYSA-N 0 0 223.305 1.545 10 0 BDAERN COc1ccc2c(c1)CCC[C@@H]2c1nn[nH]n1 ZINC000095317998 350658195 /nfs/dbraw/zinc/65/81/95/350658195.db2.gz UPMPOTXDMIQAQG-NSHDSACASA-N 0 0 230.271 1.677 10 0 BDAERN CC(C)[C@H](O)Cc1nc(-c2ccccn2)no1 ZINC000109484095 187461552 /nfs/dbraw/zinc/46/15/52/187461552.db2.gz RFKYHHRBANMHPP-SNVBAGLBSA-N 0 0 233.271 1.691 10 0 BDAERN [NH3+][C@@H](CCSCOc1ccccc1)C(=O)[O-] ZINC000309540490 350711221 /nfs/dbraw/zinc/71/12/21/350711221.db2.gz GFUUNLCJIHNLGP-JTQLQIEISA-N 0 0 241.312 1.558 10 0 BDAERN Cc1nocc1CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000397965079 362975088 /nfs/dbraw/zinc/97/50/88/362975088.db2.gz XGTSMFSKPBOLRE-ILWJIGKKSA-N 0 0 220.272 1.645 10 0 BDAERN CNc1cc(Sc2ncc[nH]2)ccn1 ZINC000234509220 350698948 /nfs/dbraw/zinc/69/89/48/350698948.db2.gz IGAQGPIYQJVWSP-UHFFFAOYSA-N 0 0 206.274 1.998 10 0 BDAERN C[C@H]1[C@H](O)CCCN1C(=O)CC1CCCC1 ZINC000334623686 350764500 /nfs/dbraw/zinc/76/45/00/350764500.db2.gz VUPHHUBKOHDJBR-CMPLNLGQSA-N 0 0 225.332 1.939 10 0 BDAERN Cc1noc([C@H](C)N[C@@H]2CCCC[C@H]2O)n1 ZINC000336754804 180499056 /nfs/dbraw/zinc/49/90/56/180499056.db2.gz XGKVYXPDZVAVOM-FXBDTBDDSA-N 0 0 225.292 1.332 10 0 BDAERN COC(=O)N1CCOC[C@@H]1c1cccc(N)c1 ZINC000616602692 350788488 /nfs/dbraw/zinc/78/84/88/350788488.db2.gz UHKMTGIFIKPSFZ-LLVKDONJSA-N 0 0 236.271 1.409 10 0 BDAERN COC(=O)N1CCC[C@H]1c1ccncn1 ZINC000616606283 350797193 /nfs/dbraw/zinc/79/71/93/350797193.db2.gz FLRJNIWGWPHYNZ-VIFPVBQESA-N 0 0 207.233 1.380 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1ncco1 ZINC000616606320 350797314 /nfs/dbraw/zinc/79/73/14/350797314.db2.gz BHMRDLZYCJVTNV-MRVPVSSYSA-N 0 0 210.233 1.968 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1cc[nH]n1 ZINC000616606318 350797328 /nfs/dbraw/zinc/79/73/28/350797328.db2.gz BGGRJQLGWMUKNT-SECBINFHSA-N 0 0 209.249 1.703 10 0 BDAERN O=C([O-])c1ccccc1[C@@H]1CCC[N@H+]1CCO ZINC000616608237 350803557 /nfs/dbraw/zinc/80/35/57/350803557.db2.gz QAIAPNSYBMCWFV-LBPRGKRZSA-N 0 0 235.283 1.514 10 0 BDAERN CCOC(=O)N1CC[C@H](c2cocn2)C1 ZINC000616610870 350807201 /nfs/dbraw/zinc/80/72/01/350807201.db2.gz ZXFZHLRTYCGMQZ-QMMMGPOBSA-N 0 0 210.233 1.620 10 0 BDAERN CCOC(=O)N1CC[C@H](c2cccc(N)n2)C1 ZINC000616610387 350808340 /nfs/dbraw/zinc/80/83/40/350808340.db2.gz PQWFYUKLXPZWRB-VIFPVBQESA-N 0 0 235.287 1.610 10 0 BDAERN COC(=O)N1CCCC[C@@H]1c1ncccn1 ZINC000616611569 350809195 /nfs/dbraw/zinc/80/91/95/350809195.db2.gz DURGWJCMYOCNRL-SECBINFHSA-N 0 0 221.260 1.770 10 0 BDAERN CC(=O)N1CC[C@@H](c2ccccc2CCO)C1 ZINC000616611325 350810788 /nfs/dbraw/zinc/81/07/88/350810788.db2.gz CLQHUDGGMWBLGL-CYBMUJFWSA-N 0 0 233.311 1.557 10 0 BDAERN C[C@H]1C[C@H](C)N(c2nc(CO)cs2)C1 ZINC000306679815 350833714 /nfs/dbraw/zinc/83/37/14/350833714.db2.gz IVZFUOJFNLXCGL-YUMQZZPRSA-N 0 0 212.318 1.870 10 0 BDAERN Cc1cc([C@@H](N)c2cncn2C)sn1 ZINC000306684199 350842866 /nfs/dbraw/zinc/84/28/66/350842866.db2.gz YYDDJYILOIWZTC-VIFPVBQESA-N 0 0 208.290 1.233 10 0 BDAERN CCOC(=O)N1CCCC[C@H]1c1conn1 ZINC000616615422 350846979 /nfs/dbraw/zinc/84/69/79/350846979.db2.gz JXKAEJNJVCWKPT-VIFPVBQESA-N 0 0 225.248 1.753 10 0 BDAERN CC(C)(CO)Sc1ccc(N)c(N)n1 ZINC000306700547 350849527 /nfs/dbraw/zinc/84/95/27/350849527.db2.gz FQZJZQZYTSEMPR-UHFFFAOYSA-N 0 0 213.306 1.109 10 0 BDAERN O=C(Cc1ncc[nH]1)[C@H]1CCCC1(F)F ZINC000306700058 350849572 /nfs/dbraw/zinc/84/95/72/350849572.db2.gz FCUNNLZNAYKGQE-SSDOTTSWSA-N 0 0 214.215 1.957 10 0 BDAERN NC(=O)c1ccc([C@@H]2CCCCN2C(N)=O)cc1 ZINC000616616012 350850981 /nfs/dbraw/zinc/85/09/81/350850981.db2.gz KVTHTSYBSGZLFV-NSHDSACASA-N 0 0 247.298 1.391 10 0 BDAERN CC(=O)N1CCCC[C@H]1c1cncnc1 ZINC000616615962 350852082 /nfs/dbraw/zinc/85/20/82/350852082.db2.gz GTUASKRPOJUFRM-NSHDSACASA-N 0 0 205.261 1.550 10 0 BDAERN COc1nc([C@@]2(O)CCCOC2)cs1 ZINC000306710110 350860087 /nfs/dbraw/zinc/86/00/87/350860087.db2.gz QIORQOCWGSSAOH-SECBINFHSA-N 0 0 215.274 1.150 10 0 BDAERN CC1(C)C[N@H+](C/C=C/C(=O)[O-])CCCO1 ZINC000306676540 350828536 /nfs/dbraw/zinc/82/85/36/350828536.db2.gz WJPMEQZEOQGMCW-HWKANZROSA-N 0 0 213.277 1.128 10 0 BDAERN C[C@@H](O)CN1CCc2sccc2C1=O ZINC000306729730 350898274 /nfs/dbraw/zinc/89/82/74/350898274.db2.gz OWAMLRSUETYMEN-SSDOTTSWSA-N 0 0 211.286 1.127 10 0 BDAERN C[C@@H](C[N@@H+]1CCSC[C@H]1C)C(=O)[O-] ZINC000251916068 350906729 /nfs/dbraw/zinc/90/67/29/350906729.db2.gz XOKRZPMDIAKLQQ-JGVFFNPUSA-N 0 0 203.307 1.144 10 0 BDAERN C[C@@H]([C@H]1NC(=S)NC1=O)C(C)(C)C ZINC000306737330 350907344 /nfs/dbraw/zinc/90/73/44/350907344.db2.gz YXTYVWQJATYZLR-NTSWFWBYSA-N 0 0 200.307 1.453 10 0 BDAERN CC[C@H](C)[C@@]1(O)CCC[C@H]1S(C)(=O)=O ZINC000252619179 350912725 /nfs/dbraw/zinc/91/27/25/350912725.db2.gz QGBADEJSSCUURW-AEJSXWLSSA-N 0 0 220.334 1.361 10 0 BDAERN Cc1cc(N)c(Cl)cc1N[S@@](C)=O ZINC000306740124 350913291 /nfs/dbraw/zinc/91/32/91/350913291.db2.gz BOSARSUXLHVJKT-CYBMUJFWSA-N 0 0 218.709 1.936 10 0 BDAERN O=C(NCC1(CCO)CC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253127987 350918849 /nfs/dbraw/zinc/91/88/49/350918849.db2.gz MSLPZYHEDKTXAS-JGPRNRPPSA-N 0 0 223.316 1.311 10 0 BDAERN CNc1ccc(C2CCN(C(N)=O)CC2)cc1 ZINC000616619760 350928265 /nfs/dbraw/zinc/92/82/65/350928265.db2.gz JGDNOHWXLSQQLS-UHFFFAOYSA-N 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BDAERN C[C@H](CC1CC1)NC(=O)[C@H]1CCCCC(=O)N1 ZINC000194108052 353619538 /nfs/dbraw/zinc/61/95/38/353619538.db2.gz YFXSDLNCZGFIGT-MWLCHTKSSA-N 0 0 238.331 1.350 10 0 BDAERN CS(=O)(=O)[C@H]1CCC[C@]1(O)CC1CC1 ZINC000161163512 363245634 /nfs/dbraw/zinc/24/56/34/363245634.db2.gz DNJITEJZXXUWRN-UWVGGRQHSA-N 0 0 218.318 1.115 10 0 BDAERN Clc1ccc(NCc2ncon2)nc1 ZINC000231827449 353656345 /nfs/dbraw/zinc/65/63/45/353656345.db2.gz SDRJHXPDBABXPJ-UHFFFAOYSA-N 0 0 210.624 1.730 10 0 BDAERN CC(C)N(C(=O)[C@@H]1CC[C@@H](C)O1)C1CC1 ZINC000178217096 366106596 /nfs/dbraw/zinc/10/65/96/366106596.db2.gz MKMDZAJNTJGRSS-KOLCDFICSA-N 0 0 211.305 1.953 10 0 BDAERN CC(C)(O)C(=O)c1ccc(F)cc1F ZINC000232577924 353735283 /nfs/dbraw/zinc/73/52/83/353735283.db2.gz SVIVOLVRCRUQDD-UHFFFAOYSA-N 0 0 200.184 1.918 10 0 BDAERN C[C@@H]1NC(=O)C[C@H]1c1ncc(Cl)s1 ZINC000223301095 353751904 /nfs/dbraw/zinc/75/19/04/353751904.db2.gz KOQKQKUJMMMCQK-CRCLSJGQSA-N 0 0 216.693 1.789 10 0 BDAERN Fc1ccccc1-c1cnc2n1CCNC2 ZINC000084009462 181009665 /nfs/dbraw/zinc/00/96/65/181009665.db2.gz RYGMTJFQGHVQTE-UHFFFAOYSA-N 0 0 217.247 1.792 10 0 BDAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CC(OC(F)F)C1 ZINC000399051179 353745239 /nfs/dbraw/zinc/74/52/39/353745239.db2.gz XWOVAOOVFOBIMR-RNLVFQAGSA-N 0 0 231.242 1.483 10 0 BDAERN CC(C)N(C)C(=O)CSc1nccnc1N ZINC000232653976 353745500 /nfs/dbraw/zinc/74/55/00/353745500.db2.gz INDCQVXAYGZKIH-UHFFFAOYSA-N 0 0 240.332 1.018 10 0 BDAERN CCC1(COc2ccc(C=O)cn2)COC1 ZINC000606302081 353857874 /nfs/dbraw/zinc/85/78/74/353857874.db2.gz ALGQMDSUKOCCHT-UHFFFAOYSA-N 0 0 221.256 1.700 10 0 BDAERN CN1C(=O)[C@H](Cc2ccccc2)C[C@@H]1CO ZINC000606303626 353860057 /nfs/dbraw/zinc/86/00/57/353860057.db2.gz XKZRQADGTMFKIX-VXGBXAGGSA-N 0 0 219.284 1.068 10 0 BDAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCC[C@@H]1CCO ZINC000304527736 363269564 /nfs/dbraw/zinc/26/95/64/363269564.db2.gz IDWOLHZVQREROI-WRWGMCAJSA-N 0 0 223.316 1.406 10 0 BDAERN CCOC1CC(Nc2nnc(C)s2)C1 ZINC000218933490 353929764 /nfs/dbraw/zinc/92/97/64/353929764.db2.gz BOFUKQTYHYFRNT-UHFFFAOYSA-N 0 0 213.306 1.826 10 0 BDAERN COC1CC(N[C@H](C)c2ncc(C)o2)C1 ZINC000230696822 363321056 /nfs/dbraw/zinc/32/10/56/363321056.db2.gz JKGDHWXROAGLND-XNWIYYODSA-N 0 0 210.277 1.811 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCC[C@H]1CO ZINC000230949718 363330942 /nfs/dbraw/zinc/33/09/42/363330942.db2.gz DIWSEOGZGNUFJI-VWYCJHECSA-N 0 0 211.305 1.406 10 0 BDAERN COC(=O)CCCNC(=O)[C@@H]1CCC[C@H]1C ZINC000344322184 354246058 /nfs/dbraw/zinc/24/60/58/354246058.db2.gz NSSWCWGUYOUZML-NXEZZACHSA-N 0 0 227.304 1.492 10 0 BDAERN Nc1n[nH]c(COc2ccccc2Cl)n1 ZINC000004227376 354349200 /nfs/dbraw/zinc/34/92/00/354349200.db2.gz MPUJWFPSRPSMAZ-UHFFFAOYSA-N 0 0 224.651 1.619 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)NCC1(CO)CCC1 ZINC000344945896 354381742 /nfs/dbraw/zinc/38/17/42/354381742.db2.gz VGMAZKYOQVHZGS-WDEREUQCSA-N 0 0 225.332 1.701 10 0 BDAERN CC1(C(=O)N[C@@H]2CCCCC[C@H]2O)CCC1 ZINC000334738672 354542360 /nfs/dbraw/zinc/54/23/60/354542360.db2.gz QTVTVRBKSWCWLR-GHMZBOCLSA-N 0 0 225.332 1.986 10 0 BDAERN C[C@H]1C[C@H](O)CN(C(=O)C2(C)CCC2)C1 ZINC000335096936 354636875 /nfs/dbraw/zinc/63/68/75/354636875.db2.gz IQKTVAVLHFOPTD-UWVGGRQHSA-N 0 0 211.305 1.406 10 0 BDAERN Nc1ccc(-c2cn3ccncc3n2)cc1 ZINC000059428398 354870165 /nfs/dbraw/zinc/87/01/65/354870165.db2.gz CIDKTGQOQSQJAR-UHFFFAOYSA-N 0 0 210.240 1.979 10 0 BDAERN O=C(N1CCc2ccccc21)N1CCC[C@H](O)C1 ZINC000192499953 134024964 /nfs/dbraw/zinc/02/49/64/134024964.db2.gz LXEVEXHCCRQPPK-LBPRGKRZSA-N 0 0 246.310 1.626 10 0 BDAERN C[C@H]1CC(F)(F)CCN1Cc1noc(CN)n1 ZINC000530230641 324549792 /nfs/dbraw/zinc/54/97/92/324549792.db2.gz BTYMEYPKSSFVSR-ZETCQYMHSA-N 0 0 246.261 1.148 10 0 BDAERN CC(C)c1nccnc1N[C@@H](C)Cn1ccnc1 ZINC000413105112 191354434 /nfs/dbraw/zinc/35/44/34/191354434.db2.gz XZZJQMFXVJMOHL-NSHDSACASA-N 0 0 245.330 1.719 10 0 BDAERN CC(C)c1nccnc1N1CCC[C@@H](O)CC1 ZINC000413297384 191369807 /nfs/dbraw/zinc/36/98/07/191369807.db2.gz LGMOGKBIVTXQGL-LLVKDONJSA-N 0 0 235.331 1.951 10 0 BDAERN CC(C)c1nccnc1NC[C@H](CO)C(C)C ZINC000413299982 191370032 /nfs/dbraw/zinc/37/00/32/191370032.db2.gz VJBDTXVBPVBOPE-LLVKDONJSA-N 0 0 237.347 1.698 10 0 BDAERN CC(C)c1nccnc1N[C@H](C)CC(C)(C)O ZINC000413316548 191370927 /nfs/dbraw/zinc/37/09/27/191370927.db2.gz PSPFZXOZMQEYSN-SNVBAGLBSA-N 0 0 237.347 1.983 10 0 BDAERN NNC(=S)NCc1cccc(Cl)c1 ZINC000053158969 355359376 /nfs/dbraw/zinc/35/93/76/355359376.db2.gz UGZLURSIMCYWPV-UHFFFAOYSA-N 0 0 215.709 1.178 10 0 BDAERN N=C(N)Nc1nnc(-c2ccccc2N)s1 ZINC000028003404 181191581 /nfs/dbraw/zinc/19/15/81/181191581.db2.gz BFSVTMVZYWLDIF-UHFFFAOYSA-N 0 0 234.288 1.093 10 0 BDAERN O=C1CCCN1/C=C/I ZINC000150182304 355763292 /nfs/dbraw/zinc/76/32/92/355763292.db2.gz RDZHARZRINKLMR-HWKANZROSA-N 0 0 237.040 1.515 10 0 BDAERN C[C@@H]1CCO[C@@H]1c1nc(N)nc(Cl)n1 ZINC000137361024 355808042 /nfs/dbraw/zinc/80/80/42/355808042.db2.gz YQMHIJROQLDZBL-UHNVWZDZSA-N 0 0 214.656 1.205 10 0 BDAERN O=C1CCC[C@@H]1Sc1nncs1 ZINC000035184833 355876073 /nfs/dbraw/zinc/87/60/73/355876073.db2.gz VZAOPMYBYUFHNY-LURJTMIESA-N 0 0 200.288 1.752 10 0 BDAERN COc1c(O)c(OC(F)F)ccc1C=O ZINC000168469302 355841234 /nfs/dbraw/zinc/84/12/34/355841234.db2.gz JDGUXXZTBCWOFF-UHFFFAOYSA-N 0 0 218.155 1.815 10 0 BDAERN CC[C@H](N)c1nnc(C(F)(F)F)s1 ZINC000129665127 355848347 /nfs/dbraw/zinc/84/83/47/355848347.db2.gz IAIXAYXEQBTMQH-VKHMYHEASA-N 0 0 211.212 1.967 10 0 BDAERN NC(=O)C1=CN(Cc2ccccc2)CCC1 ZINC000039217080 181215112 /nfs/dbraw/zinc/21/51/12/181215112.db2.gz MSZLGNZPMBNYEO-UHFFFAOYSA-N 0 0 216.284 1.652 10 0 in-vitro BDAERN Cc1nc(COc2ccc(F)cc2)cc(=O)[nH]1 ZINC000041393107 355879075 /nfs/dbraw/zinc/87/90/75/355879075.db2.gz OPYRBNWVBLRPMN-UHFFFAOYSA-N 0 0 234.230 1.796 10 0 BDAERN CC(C)(C)[C@H](O)CNc1ccncc1C#N ZINC000381157511 355887808 /nfs/dbraw/zinc/88/78/08/355887808.db2.gz QOSDARWDFDLNFN-LLVKDONJSA-N 0 0 219.288 1.194 10 0 BDAERN NC(=O)CNc1ccc(Cl)c(F)c1 ZINC000042580163 181236324 /nfs/dbraw/zinc/23/63/24/181236324.db2.gz DWGGTJRBBMPTHQ-UHFFFAOYSA-N 0 0 202.616 1.376 10 0 BDAERN NC(=O)CNc1ncc(Cl)cc1Cl ZINC000021811314 181238493 /nfs/dbraw/zinc/23/84/93/181238493.db2.gz YIKDSJFMADYSMK-UHFFFAOYSA-N 0 0 220.059 1.286 10 0 BDAERN NC(=O)CCNc1ccc(Cl)cc1N ZINC000036747131 181227155 /nfs/dbraw/zinc/22/71/55/181227155.db2.gz UAJNUINQLQCLNJ-UHFFFAOYSA-N 0 0 213.668 1.210 10 0 BDAERN NC(=O)CCn1cc(-c2ccccc2N)cn1 ZINC000110444049 181228179 /nfs/dbraw/zinc/22/81/79/181228179.db2.gz SULJEYDUJKQPPN-UHFFFAOYSA-N 0 0 230.271 1.008 10 0 BDAERN Cc1cnc([C@@H](C)NC(=O)NCC2CC2)o1 ZINC000351744578 356079203 /nfs/dbraw/zinc/07/92/03/356079203.db2.gz WHLJNMFWYKXQGI-MRVPVSSYSA-N 0 0 223.276 1.753 10 0 BDAERN NC(=O)N1CCC(Nc2ccccc2F)CC1 ZINC000037211306 181251113 /nfs/dbraw/zinc/25/11/13/181251113.db2.gz DYTUAEPWKNNCJM-UHFFFAOYSA-N 0 0 237.278 1.781 10 0 BDAERN CCCCN(C)C(=O)Cn1nc(C)c(N)c1C ZINC000035320948 168759797 /nfs/dbraw/zinc/75/97/97/168759797.db2.gz ZNCFXPMXVTUBHA-UHFFFAOYSA-N 0 0 238.335 1.341 10 0 BDAERN NC(=O)NSc1nc2ccccc2s1 ZINC000045237909 181260938 /nfs/dbraw/zinc/26/09/38/181260938.db2.gz JOGCQTBFVRUORE-UHFFFAOYSA-N 0 0 225.298 1.972 10 0 BDAERN NC(=O)Nc1c(F)c(F)cc(F)c1F ZINC000075903279 181262067 /nfs/dbraw/zinc/26/20/67/181262067.db2.gz HAOBRQMACOJNED-UHFFFAOYSA-N 0 0 208.114 1.734 10 0 BDAERN NC(=O)[C@@H](NCC(F)(F)F)[C@H]1CC=CCC1 ZINC000037971500 181265174 /nfs/dbraw/zinc/26/51/74/181265174.db2.gz AQQSQMZIRBZEMT-YUMQZZPRSA-N 0 0 236.237 1.349 10 0 BDAERN CCC(F)(F)CN1CC[C@H](CCO)C1 ZINC000639500345 356329528 /nfs/dbraw/zinc/32/95/28/356329528.db2.gz QJDFYISRFYMGDC-SECBINFHSA-N 0 0 207.264 1.736 10 0 BDAERN CCCCOC[C@@H](O)CSc1nncn1C ZINC000193255080 356311621 /nfs/dbraw/zinc/31/16/21/356311621.db2.gz SRRJHZLSCVUBPN-SECBINFHSA-N 0 0 245.348 1.085 10 0 BDAERN NC(=O)[C@@H](Nc1ccc(F)cc1)C1CC1 ZINC000041047401 181266757 /nfs/dbraw/zinc/26/67/57/181266757.db2.gz PFYBYLJWZWWFCC-JTQLQIEISA-N 0 0 208.236 1.502 10 0 BDAERN CC(C)C(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000336132929 134097774 /nfs/dbraw/zinc/09/77/74/134097774.db2.gz IEAJLSPZSWZSCG-NXEZZACHSA-N 0 0 213.321 1.962 10 0 BDAERN NC(=O)[C@@H](O)c1c(Cl)cccc1Cl ZINC000039393246 181265938 /nfs/dbraw/zinc/26/59/38/181265938.db2.gz IFIQCQZSRSSKNS-ZETCQYMHSA-N 0 0 220.055 1.512 10 0 BDAERN CCOc1n[nH]cc1I ZINC000138595781 356427200 /nfs/dbraw/zinc/42/72/00/356427200.db2.gz SVTJXLWTVXOXCR-UHFFFAOYSA-N 0 0 238.028 1.413 10 0 BDAERN NC(=O)[C@@]1(Nc2ccccc2)CCSC1 ZINC000037941798 181275371 /nfs/dbraw/zinc/27/53/71/181275371.db2.gz PFNJMTYRDYPEKU-LLVKDONJSA-N 0 0 222.313 1.460 10 0 BDAERN CN1C(=O)C[C@H](c2ccc(F)cc2)C1=O ZINC000146463412 356486149 /nfs/dbraw/zinc/48/61/49/356486149.db2.gz GMTIORMWSHWVKS-SECBINFHSA-N 0 0 207.204 1.298 10 0 BDAERN NC(=O)Nc1cc(Cl)nc(Cl)c1 ZINC000168139134 356493541 /nfs/dbraw/zinc/49/35/41/356493541.db2.gz HSNPBPWVSISXAE-UHFFFAOYSA-N 0 0 206.032 1.879 10 0 BDAERN O=C(N[C@H]1CCCC[C@H]1CO)c1ccsn1 ZINC000336185401 134121016 /nfs/dbraw/zinc/12/10/16/134121016.db2.gz GEFOIWVIMFZENN-IUCAKERBSA-N 0 0 240.328 1.424 10 0 BDAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1ccsn1 ZINC000336185402 134121242 /nfs/dbraw/zinc/12/12/42/134121242.db2.gz GEFOIWVIMFZENN-RKDXNWHRSA-N 0 0 240.328 1.424 10 0 BDAERN CCC(F)(F)CN[C@H]1CCC(=O)N[C@@H]1C ZINC000639625581 356539824 /nfs/dbraw/zinc/53/98/24/356539824.db2.gz ZVIDHWUDRNJWFB-SFYZADRCSA-N 0 0 220.263 1.288 10 0 BDAERN Cn1ncc2c1ncnc2N[C@@H]1CCC[C@@H](O)C1 ZINC000613538677 363478985 /nfs/dbraw/zinc/47/89/85/363478985.db2.gz XJELIDRUOAPGCN-RKDXNWHRSA-N 0 0 247.302 1.079 10 0 BDAERN CCCc1nccnc1N[C@H]1C[C@@H](CO)C1 ZINC000630092044 363513720 /nfs/dbraw/zinc/51/37/20/363513720.db2.gz BIBXFDYKNQDDOR-AOOOYVTPSA-N 0 0 221.304 1.034 10 0 BDAERN COCCN1C(=S)N=NC1[C@@H](C)C1CC1 ZINC000163713745 538459952 /nfs/dbraw/zinc/45/99/52/538459952.db2.gz IFNJSTDMUOCMKE-ZETCQYMHSA-N 0 0 227.333 1.727 10 0 BDAERN CC(C)(C)[C@H]1CCCC[C@H]1S(N)(=O)=O ZINC000050350057 538469820 /nfs/dbraw/zinc/46/98/20/538469820.db2.gz ZGXMSOCTGXGZKA-DTWKUNHWSA-N 0 0 219.350 1.880 10 0 BDAERN 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/nfs/dbraw/zinc/39/49/42/384394942.db2.gz OECYFDALDRJNIT-UHFFFAOYSA-N 0 0 213.034 1.339 10 0 BDAERN COC[C@H](C)C(=O)N(C)c1ncccc1OC ZINC000121198174 384404197 /nfs/dbraw/zinc/40/41/97/384404197.db2.gz RAQIUIGOWIMBHX-VIFPVBQESA-N 0 0 238.287 1.336 10 0 BDAERN O=Cc1cc(CO)c(F)cc1OC(F)F ZINC000575660608 384410095 /nfs/dbraw/zinc/41/00/95/384410095.db2.gz UUHVMCAZMRHVBX-UHFFFAOYSA-N 0 0 220.146 1.732 10 0 BDAERN COc1cc(F)c(CO)c(OC(F)F)c1 ZINC000575660630 384411011 /nfs/dbraw/zinc/41/10/11/384411011.db2.gz VJSJHIOHBLLWJI-UHFFFAOYSA-N 0 0 222.162 1.928 10 0 BDAERN OCC[C@@H]1Cc2ccccc2N(CCO)C1 ZINC000616672796 384411721 /nfs/dbraw/zinc/41/17/21/384411721.db2.gz MTAAWXUYRDNHAI-LLVKDONJSA-N 0 0 221.300 1.040 10 0 BDAERN CC(C)(C)OC(=O)c1csc(C(N)=O)c1N ZINC000095933220 384412202 /nfs/dbraw/zinc/41/22/02/384412202.db2.gz DVBHCOLOFDFRIZ-UHFFFAOYSA-N 0 0 242.300 1.385 10 0 BDAERN CCN(CC(C)(C)O)C(=O)N[C@@H](C)CC1CC1 ZINC000121361613 384413095 /nfs/dbraw/zinc/41/30/95/384413095.db2.gz 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/nfs/dbraw/zinc/58/06/72/384580672.db2.gz WDWFPQSABZWFKW-UHFFFAOYSA-N 0 0 212.220 1.858 10 0 BDAERN CC(C)OC(=O)N[C@H]1COCC1(C)C ZINC000306183083 384603729 /nfs/dbraw/zinc/60/37/29/384603729.db2.gz ZPHSIZJVBNPFMV-QMMMGPOBSA-N 0 0 201.266 1.546 10 0 BDAERN Cc1[nH]nc(C(=O)Nc2ccccc2)c1N ZINC000050305261 384614509 /nfs/dbraw/zinc/61/45/09/384614509.db2.gz PFEADASLRODPEM-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)ccn1 ZINC000235826725 384616816 /nfs/dbraw/zinc/61/68/16/384616816.db2.gz HCNDZGKPPVBCFS-VXGBXAGGSA-N 0 0 234.299 1.281 10 0 BDAERN C[C@@H](O)C[C@H]1CCCN1C(=O)C1CC(C)C1 ZINC000533570410 384616955 /nfs/dbraw/zinc/61/69/55/384616955.db2.gz OUNMQBHJUKDDSE-RUJICJSRSA-N 0 0 225.332 1.794 10 0 BDAERN O=C1Nc2cc(Cl)cnc2N2CCC[C@H]12 ZINC000020413481 384617150 /nfs/dbraw/zinc/61/71/50/384617150.db2.gz GWJGYEXYJUMNHL-MRVPVSSYSA-N 0 0 223.663 1.656 10 0 BDAERN C[C@@H](O)C[C@@H]1CCCN1C(=O)C1CC(C)C1 ZINC000533570409 384617278 /nfs/dbraw/zinc/61/72/78/384617278.db2.gz 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COC[C@@H]1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000250468677 487733276 /nfs/dbraw/zinc/73/32/76/487733276.db2.gz OXOGLXFQISYNBE-WISYIIOYSA-N 0 0 223.316 1.527 10 0 BDAERN c1nc(-c2noc([C@@H]3C[C@H]4C[C@H]4C3)n2)n[nH]1 ZINC000250755557 487740019 /nfs/dbraw/zinc/74/00/19/487740019.db2.gz QNUOAGGXJRECHG-KVSKUHBBSA-N 0 0 217.232 1.368 10 0 BDAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCC(=O)CC1 ZINC000250843256 487742550 /nfs/dbraw/zinc/74/25/50/487742550.db2.gz MKGDTYWCUWVCCP-ILWJIGKKSA-N 0 0 207.273 1.224 10 0 BDAERN CCC[C@H]([NH2+][C@H]1CCC[C@@H](OC)C1)C(=O)[O-] ZINC000226556578 487755683 /nfs/dbraw/zinc/75/56/83/487755683.db2.gz WNPGYCMFFMIIKG-AXFHLTTASA-N 0 0 229.320 1.787 10 0 BDAERN CCn1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)n1 ZINC000002781974 487797334 /nfs/dbraw/zinc/79/73/34/487797334.db2.gz FHCGRHSRRKJAQN-MWLCHTKSSA-N 0 0 237.303 1.200 10 0 BDAERN CCCCNC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000224159684 487824583 /nfs/dbraw/zinc/82/45/83/487824583.db2.gz ZPOXJEJGLGUJIS-UWVGGRQHSA-N 0 0 214.309 1.389 10 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CC[C@H](C)[C@H](NC(=O)C1CC(C)C1)C(=O)OC ZINC000531239733 323086321 /nfs/dbraw/zinc/08/63/21/323086321.db2.gz GPMNJECOIDWUQA-YIYTYNFBSA-N 0 0 241.331 1.736 10 0 BDAERN CC(C)c1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110341877 323116577 /nfs/dbraw/zinc/11/65/77/323116577.db2.gz NVDIKSURDREJFU-NSHDSACASA-N 0 0 246.310 1.885 10 0 BDAERN CCOc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110341146 323116643 /nfs/dbraw/zinc/11/66/43/323116643.db2.gz RJEKIWKEZFAQOC-VIFPVBQESA-N 0 0 248.282 1.160 10 0 BDAERN CCOc1ccccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110342976 323116729 /nfs/dbraw/zinc/11/67/29/323116729.db2.gz NTAXVQONAYDYDY-SECBINFHSA-N 0 0 248.282 1.160 10 0 BDAERN Cc1ccc(NC(=O)[C@@H]2CNC(=O)C2)c(F)c1 ZINC000110342806 323116758 /nfs/dbraw/zinc/11/67/58/323116758.db2.gz FGPRJVXPRPOXGQ-QMMMGPOBSA-N 0 0 236.246 1.209 10 0 BDAERN CC(C)CC[C@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000110342729 323116777 /nfs/dbraw/zinc/11/67/77/323116777.db2.gz ASAPSHWGGVEQAR-VHSXEESVSA-N 0 0 226.320 1.063 10 0 BDAERN COC[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)C1CC1 ZINC000152172773 323131579 /nfs/dbraw/zinc/13/15/79/323131579.db2.gz OANACAIUQHKJQQ-LSJOCFKGSA-N 0 0 227.304 1.095 10 0 BDAERN CC1CC(C(=O)N2CC[C@@H](CCO)C2)C1 ZINC000534717175 323160374 /nfs/dbraw/zinc/16/03/74/323160374.db2.gz LRWOPDXDDLONAQ-YVNMAJEFSA-N 0 0 211.305 1.263 10 0 BDAERN Oc1ccc(-c2noc(-c3cnns3)n2)cc1 ZINC000113711677 323191497 /nfs/dbraw/zinc/19/14/97/323191497.db2.gz MZQSJCCRHNXQOM-UHFFFAOYSA-N 0 0 246.251 1.961 10 0 BDAERN C[C@@H](O)CCNC(=O)N[C@H](C)C(C)(C)C ZINC000114831743 323196155 /nfs/dbraw/zinc/19/61/55/323196155.db2.gz NVNOVRMBBFHILW-RKDXNWHRSA-N 0 0 216.325 1.491 10 0 BDAERN Cc1ccnc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)c1 ZINC000399099361 323196884 /nfs/dbraw/zinc/19/68/84/323196884.db2.gz UJWGCLWIIFZCES-RWMBFGLXSA-N 0 0 232.327 1.987 10 0 BDAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)NCC1CC(O)C1 ZINC000530087956 323197947 /nfs/dbraw/zinc/19/79/47/323197947.db2.gz DDODPKYFDJDQGX-ZVCXTHFISA-N 0 0 223.316 1.310 10 0 BDAERN 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UCJWHOWWOMHQAJ-SNAWJCMRSA-N 0 0 204.273 1.871 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)[C@H]1CC1(C)C ZINC000725257703 538067832 /nfs/dbraw/zinc/06/78/32/538067832.db2.gz WKPFNAAHVDMIJQ-DJLDLDEBSA-N 0 0 212.289 1.842 10 0 BDAERN Cn1nccc1[C@H]1CC[C@@H](C(F)F)N1 ZINC000725256850 538059533 /nfs/dbraw/zinc/05/95/33/538059533.db2.gz BLPSIAPPDKYIMQ-RQJHMYQMSA-N 0 0 201.220 1.478 10 0 BDAERN C[C@@H]1C[C@@H]1c1noc(CC(=O)c2ccnn2C)n1 ZINC000725257678 538066220 /nfs/dbraw/zinc/06/62/20/538066220.db2.gz UKICNLXBMZOGHM-SFYZADRCSA-N 0 0 246.270 1.352 10 0 BDAERN Cc1cn(CCc2ccns2)nc1N ZINC000719829503 566281956 /nfs/dbraw/zinc/28/19/56/566281956.db2.gz INFGDLBSIDBPRD-UHFFFAOYSA-N 0 0 208.290 1.473 10 0 BDAERN Cc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2O)o1 ZINC000077205578 566297461 /nfs/dbraw/zinc/29/74/61/566297461.db2.gz RTSQHXDZAVSZNQ-QWRGUYRKSA-N 0 0 237.299 1.869 10 0 BDAERN CCC(C)(C)[NH2+]CC(F)(F)CC(=O)[O-] ZINC000725259403 566306075 /nfs/dbraw/zinc/30/60/75/566306075.db2.gz AJEBNLPWODXUQN-UHFFFAOYSA-N 0 0 209.236 1.875 10 0 BDAERN C[C@@](O)(C[C@@H]1CCCNC1=O)C(F)(F)F ZINC000308918363 566316943 /nfs/dbraw/zinc/31/69/43/566316943.db2.gz OFTPLBSPXIYECF-POYBYMJQSA-N 0 0 225.210 1.216 10 0 BDAERN CN(C)C(=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000127899923 566319574 /nfs/dbraw/zinc/31/95/74/566319574.db2.gz GSIWEQOFFUJGGF-NSHDSACASA-N 0 0 235.287 1.216 10 0 BDAERN CCC[C@H](C1CCC1)S(=O)(=O)NC ZINC000669376047 566422130 /nfs/dbraw/zinc/42/21/30/566422130.db2.gz CWHKUAHJMHODOH-SECBINFHSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@H]2CCCC[C@@H]21 ZINC000669376256 566423187 /nfs/dbraw/zinc/42/31/87/566423187.db2.gz LTZGGLCKXLBDEW-HRDYMLBCSA-N 0 0 203.307 1.114 10 0 BDAERN CC(=O)N1C[C@@]2(C[C@H]3O[C@H]3C2)[C@H]1CC(C)C ZINC000669380709 566424310 /nfs/dbraw/zinc/42/43/10/566424310.db2.gz UKTFFGWCGYNLTQ-XQHKEYJVSA-N 0 0 223.316 1.811 10 0 BDAERN CCCC(=O)NC[C@H](N)C(F)(F)C(F)(F)F ZINC000669380701 566425785 /nfs/dbraw/zinc/42/57/85/566425785.db2.gz TXYDIVMXTIKGPR-YFKPBYRVSA-N 0 0 248.195 1.428 10 0 BDAERN C[C@@H]1C[C@@H](C)C[NH+](C[C@@H]2CC[C@H](C(=O)[O-])O2)C1 ZINC000051395082 566493869 /nfs/dbraw/zinc/49/38/69/566493869.db2.gz HFZPYRBJQAQZMY-WISYIIOYSA-N 0 0 241.331 1.597 10 0 BDAERN CCOC(=O)c1cnc([C@@H](C)OC)nc1C ZINC000230387339 566489744 /nfs/dbraw/zinc/48/97/44/566489744.db2.gz JVGBELRQXMKUMA-MRVPVSSYSA-N 0 0 224.260 1.669 10 0 BDAERN C[C@@H]1C[C@H](C)C[N@@H+](C[C@@H]2CC[C@H](C(=O)[O-])O2)C1 ZINC000051395080 566493922 /nfs/dbraw/zinc/49/39/22/566493922.db2.gz HFZPYRBJQAQZMY-WHOHXGKFSA-N 0 0 241.331 1.597 10 0 BDAERN COC(=O)c1c(C)[nH]nc1-c1ccno1 ZINC000000122310 560177372 /nfs/dbraw/zinc/17/73/72/560177372.db2.gz ATKIWUMRVKGZOO-UHFFFAOYSA-N 0 0 207.189 1.160 10 0 in-vitro BDAERN Cn1nccc1[C@H](O)Cc1nc(C2CCC2)no1 ZINC000725257132 566302572 /nfs/dbraw/zinc/30/25/72/566302572.db2.gz IYKCYAQEYKQKOC-SNVBAGLBSA-N 0 0 248.286 1.347 10 0 BDAERN COC(=O)c1csc([C@@H](O)C2CCC2)n1 ZINC000757123822 582498536 /nfs/dbraw/zinc/49/85/36/582498536.db2.gz AZBKGAVOCIVTRO-QMMMGPOBSA-N 0 0 227.285 1.763 10 0 BDAERN NS(=O)(=O)c1c[nH]c2cc(F)c(Cl)cc21 ZINC000757126470 582500987 /nfs/dbraw/zinc/50/09/87/582500987.db2.gz GRQUCNCIPPMLRK-UHFFFAOYSA-N 0 0 248.666 1.608 10 0 BDAERN COC(=O)c1sc([C@H](O)[C@H]2C[C@H]2C)nc1C ZINC000757130715 582504557 /nfs/dbraw/zinc/50/45/57/582504557.db2.gz QNKSDGZWDHTLDJ-MHSYXAOVSA-N 0 0 241.312 1.928 10 0 BDAERN Cc1nc([C@H](O)C(F)(F)F)sc1C=O ZINC000757134292 582511198 /nfs/dbraw/zinc/51/11/98/582511198.db2.gz XZXQHJHBVXPSEZ-YFKPBYRVSA-N 0 0 225.191 1.860 10 0 BDAERN CC(C)[C@H]1O[C@@H](C(=O)[O-])[NH2+]CC1(C)C ZINC000757145893 582528684 /nfs/dbraw/zinc/52/86/84/582528684.db2.gz JCSJAOIXUAHVPM-SFYZADRCSA-N 0 0 201.266 1.068 10 0 BDAERN O=Cc1ncccc1-n1ccc(C2CC2)n1 ZINC000757164049 582545949 /nfs/dbraw/zinc/54/59/49/582545949.db2.gz ATFZYFJPYNJXDH-UHFFFAOYSA-N 0 0 213.240 1.957 10 0 BDAERN O[C@@H]1COC[C@H]1SCc1ccc(Cl)o1 ZINC000757164502 582546215 /nfs/dbraw/zinc/54/62/15/582546215.db2.gz HHONIBYGRDSJOE-HTQZYQBOSA-N 0 0 234.704 1.926 10 0 BDAERN O[C@@H]1COC[C@@H]1SCc1ccc(Cl)o1 ZINC000757164524 582546218 /nfs/dbraw/zinc/54/62/18/582546218.db2.gz HHONIBYGRDSJOE-SFYZADRCSA-N 0 0 234.704 1.926 10 0 BDAERN C[NH2+][C@H](CSCc1occc1C)C(=O)[O-] ZINC000757166036 582548131 /nfs/dbraw/zinc/54/81/31/582548131.db2.gz OCHGWPBYNVEJHN-MRVPVSSYSA-N 0 0 229.301 1.494 10 0 BDAERN Cc1ccccc1-c1c(N)[nH]c(N(C)C)nc1=O ZINC000757178810 582553762 /nfs/dbraw/zinc/55/37/62/582553762.db2.gz QKKLLVUKLZTVGM-UHFFFAOYSA-N 0 0 244.298 1.806 10 0 BDAERN CC[N@@H+]1C[C@H](C(=O)[O-])[C@H](c2ccccc2O)C1 ZINC000757187612 582555122 /nfs/dbraw/zinc/55/51/22/582555122.db2.gz GUNKDGIJOLECQK-QWRGUYRKSA-N 0 0 235.283 1.512 10 0 BDAERN Cc1oc(C)c([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1C ZINC000757186864 582555289 /nfs/dbraw/zinc/55/52/89/582555289.db2.gz CHZGNQSCEHLYTI-NXEZZACHSA-N 0 0 223.272 1.592 10 0 BDAERN COC(=O)[C@@H](CO)C1CCC(F)(F)CC1 ZINC000757192286 582556961 /nfs/dbraw/zinc/55/69/61/582556961.db2.gz PODLXNVRCXGDGP-QMMMGPOBSA-N 0 0 222.231 1.593 10 0 BDAERN CC[N@@H+]1C[C@H](C(=O)[O-])[C@H](c2ccccc2F)C1 ZINC000757193855 582557203 /nfs/dbraw/zinc/55/72/03/582557203.db2.gz WLEQJNOCHBXSFR-QWRGUYRKSA-N 0 0 237.274 1.946 10 0 BDAERN CCCCCn1cc(CS(N)(=O)=O)c(C)n1 ZINC000757195605 582558174 /nfs/dbraw/zinc/55/81/74/582558174.db2.gz JDBCDLADSIFADJ-UHFFFAOYSA-N 0 0 245.348 1.170 10 0 BDAERN CC(C)[N@@H+]1C[C@H](C(=O)[O-])[C@H](c2ccccc2O)C1 ZINC000757194175 582558212 /nfs/dbraw/zinc/55/82/12/582558212.db2.gz YVICMEUUSWCFPL-RYUDHWBXSA-N 0 0 249.310 1.901 10 0 BDAERN Cc1nn(Cc2ccccc2)cc1C(N)=O ZINC000757195092 582558255 /nfs/dbraw/zinc/55/82/55/582558255.db2.gz CSLYIDPXOWKEGA-UHFFFAOYSA-N 0 0 215.256 1.339 10 0 BDAERN O=Cc1cccc([C@H]2C[C@@H](C(=O)[O-])CC[NH2+]2)c1 ZINC000757211195 582559558 /nfs/dbraw/zinc/55/95/58/582559558.db2.gz HDRVILHHAODDIX-NWDGAFQWSA-N 0 0 233.267 1.624 10 0 BDAERN NC[C@@H]1C[C@@H](c2cccc(C(=O)[O-])c2)CC[NH2+]1 ZINC000757209773 582559717 /nfs/dbraw/zinc/55/97/17/582559717.db2.gz CMITYRBVEZXVIP-JQWIXIFHSA-N 0 0 234.299 1.179 10 0 BDAERN O=Cc1cccc([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)c1 ZINC000757218026 582562682 /nfs/dbraw/zinc/56/26/82/582562682.db2.gz USQBOOYCQMZOHG-VXGBXAGGSA-N 0 0 233.267 1.277 10 0 BDAERN Cc1nc2n(n1)[C@H](C(F)(F)F)C[C@@H](C)N2 ZINC000235352802 582565562 /nfs/dbraw/zinc/56/55/62/582565562.db2.gz YQQSTUQKNMPFIS-XINAWCOVSA-N 0 0 220.198 1.894 10 0 BDAERN CCCc1c(N)n(C)nc1[C@H]1CCOC1 ZINC000300723050 582570345 /nfs/dbraw/zinc/57/03/45/582570345.db2.gz ARCJPBSXCZQBMJ-QMMMGPOBSA-N 0 0 209.293 1.459 10 0 BDAERN C[C@@H]1C[C@@H](C)n2ncc(CCCO)c2N1 ZINC000235377795 582570636 /nfs/dbraw/zinc/57/06/36/582570636.db2.gz OFLBUIARASDUJC-RKDXNWHRSA-N 0 0 209.293 1.573 10 0 BDAERN Cc1nn(C)c2nn3c(c12)N[C@H](C)CC3 ZINC000235399853 582576894 /nfs/dbraw/zinc/57/68/94/582576894.db2.gz GGPSGZDCOVINGQ-ZCFIWIBFSA-N 0 0 205.265 1.282 10 0 BDAERN Cc1cc(N)nn1Cc1ncccc1C ZINC000300875885 582594765 /nfs/dbraw/zinc/59/47/65/582594765.db2.gz LTMSYSAADZVCPC-UHFFFAOYSA-N 0 0 202.261 1.525 10 0 BDAERN Cc1nc2n(n1)[C@H](C(F)(F)F)C[C@H](C)N2 ZINC000235714112 582605121 /nfs/dbraw/zinc/60/51/21/582605121.db2.gz YQQSTUQKNMPFIS-NJGYIYPDSA-N 0 0 220.198 1.894 10 0 BDAERN Fc1ccccc1-c1nc2n(n1)CCCN2 ZINC000236191570 582640762 /nfs/dbraw/zinc/64/07/62/582640762.db2.gz NMJLTZUPRRDYRG-UHFFFAOYSA-N 0 0 218.235 1.900 10 0 BDAERN COC(=O)c1c(C)nn2c1NCC[C@H]2C ZINC000234606854 582642354 /nfs/dbraw/zinc/64/23/54/582642354.db2.gz PHGXYPJAMRXWCA-ZCFIWIBFSA-N 0 0 209.249 1.355 10 0 BDAERN CC[C@H](C)C(=O)C[C@H](C(=O)OC)C(=O)C1CC1 ZINC000725248393 582738923 /nfs/dbraw/zinc/73/89/23/582738923.db2.gz TWZZHSCOJQXRNQ-WPRPVWTQSA-N 0 0 240.299 1.760 10 0 BDAERN Cn1c(Cl)cnc1C[C@@H](O)c1cn[nH]c1 ZINC000700226968 582783200 /nfs/dbraw/zinc/78/32/00/582783200.db2.gz KTAWNKIHBQYLNA-SSDOTTSWSA-N 0 0 226.667 1.073 10 0 BDAERN CC(=O)[C@H]1CCCN(c2ncnc3c2CCC3)C1 ZINC000111691187 582817928 /nfs/dbraw/zinc/81/79/28/582817928.db2.gz YEXGQJCHWVWSED-NSHDSACASA-N 0 0 245.326 1.771 10 0 BDAERN Cc1cn(CCOC2CCCC2)nc1N ZINC000701400512 582916069 /nfs/dbraw/zinc/91/60/69/582916069.db2.gz BQPWRRGNOCOTNO-UHFFFAOYSA-N 0 0 209.293 1.733 10 0 BDAERN Cc1cc([C@H](O)c2cn[nH]c2)ccc1F ZINC000394407856 582968860 /nfs/dbraw/zinc/96/88/60/582968860.db2.gz HDDNMRMWQVDEHB-NSHDSACASA-N 0 0 206.220 1.939 10 0 BDAERN Cc1cn[nH]c1C[NH2+]CC[C@@H]1CCCO1 ZINC000394451369 582977251 /nfs/dbraw/zinc/97/72/51/582977251.db2.gz YZECHIUGPZBMBI-JTQLQIEISA-N 0 0 209.293 1.377 10 0 BDAERN CCOC(=O)[C@]1(CC)O[C@@]1(C)CCCOC ZINC000395503439 583059301 /nfs/dbraw/zinc/05/93/01/583059301.db2.gz RLFNPSALJSXTDW-RYUDHWBXSA-N 0 0 230.304 1.914 10 0 BDAERN CCC[C@@H]1CCCN1CC(F)(F)CN ZINC000396787571 583090733 /nfs/dbraw/zinc/09/07/33/583090733.db2.gz WOZIJJGVJJQYDT-SECBINFHSA-N 0 0 206.280 1.845 10 0 BDAERN COC(=O)c1c(C)nn2c1N[C@H](C)C[C@H]2C ZINC000234606887 583208175 /nfs/dbraw/zinc/20/81/75/583208175.db2.gz NJIMGSQLQYUDRW-RNFRBKRXSA-N 0 0 223.276 1.743 10 0 BDAERN Cc1nc(CNC(=O)C2CC(C)C2)[nH]c1C ZINC000896916800 583855286 /nfs/dbraw/zinc/85/52/86/583855286.db2.gz JBIIZGWKXUGSCJ-UHFFFAOYSA-N 0 0 221.304 1.689 10 0 BDAERN COC(=O)[C@H]1C[C@H]1C(=O)OCC(C)(C)C ZINC000103699528 583975573 /nfs/dbraw/zinc/97/55/73/583975573.db2.gz FIBPHKJKOSDTBU-JGVFFNPUSA-N 0 0 214.261 1.385 10 0 BDAERN CCC(=O)c1ccc(-n2cncn2)cc1 ZINC000205084782 584013301 /nfs/dbraw/zinc/01/33/01/584013301.db2.gz DUWXCUIBOKTLDK-UHFFFAOYSA-N 0 0 201.229 1.860 10 0 BDAERN CC(C)CC(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898867681 584162093 /nfs/dbraw/zinc/16/20/93/584162093.db2.gz OUXFMQCFZMXVGH-ZETCQYMHSA-N 0 0 211.265 1.339 10 0 BDAERN CC(C)N=c1ccccn1C(=O)[C@H]1CCOC1 ZINC000901799516 584495992 /nfs/dbraw/zinc/49/59/92/584495992.db2.gz KATCOXMFHJYRRX-NSHDSACASA-N 0 0 234.299 1.474 10 0 BDAERN C[C@@H]1CC(C)(C)CC[C@@H]1S(N)(=O)=O ZINC000088132844 584907472 /nfs/dbraw/zinc/90/74/72/584907472.db2.gz CXUGCYBOAHFVKQ-SFYZADRCSA-N 0 0 205.323 1.490 10 0 BDAERN COC(CC(=O)c1cncc(F)c1)OC ZINC000234584126 584930302 /nfs/dbraw/zinc/93/03/02/584930302.db2.gz 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230.352 1.293 10 0 BDAERN COC(=O)[C@H]1CN(Cc2nocc2C)C[C@@H]1C ZINC000720361892 712835209 /nfs/dbraw/zinc/83/52/09/712835209.db2.gz FDOFSIUKDHLWBS-WPRPVWTQSA-N 0 0 238.287 1.224 10 0 BDAERN CCc1nc(C)cc(N[C@H](C)c2cn(C)nn2)n1 ZINC000720524464 712849045 /nfs/dbraw/zinc/84/90/45/712849045.db2.gz LUYIOUSPWQJEOL-SECBINFHSA-N 0 0 246.318 1.649 10 0 BDAERN CCCCNC(=S)N[C@H](C)c1cn(C)nn1 ZINC000720544294 712850210 /nfs/dbraw/zinc/85/02/10/712850210.db2.gz WYBHNESIDUPVIL-MRVPVSSYSA-N 0 0 241.364 1.140 10 0 BDAERN OC[C@H](O)CSC[C@@H]1C[C@H]2CCC[C@H]2O1 ZINC000720587106 712852681 /nfs/dbraw/zinc/85/26/81/712852681.db2.gz MJVLOJPUHQJJKX-VPOLOUISSA-N 0 0 232.345 1.030 10 0 BDAERN C[C@@H](Nc1nccs1)c1cn(C)nn1 ZINC000720577829 712853766 /nfs/dbraw/zinc/85/37/66/712853766.db2.gz ADOFPEQTYVZYLS-ZCFIWIBFSA-N 0 0 209.278 1.445 10 0 BDAERN C[C@@H](NCc1cccn1C)c1cn(C)nn1 ZINC000720577901 712853769 /nfs/dbraw/zinc/85/37/69/712853769.db2.gz XCTBBXUVQPVJFB-SECBINFHSA-N 0 0 219.292 1.004 10 0 BDAERN COc1cccnc1N[C@H](C)c1cn(C)nn1 ZINC000720592606 712856117 /nfs/dbraw/zinc/85/61/17/712856117.db2.gz XARYZRICZWYRIQ-MRVPVSSYSA-N 0 0 233.275 1.392 10 0 BDAERN COc1cccc(CN[C@H](C)c2cn(C)nn2)n1 ZINC000720594791 712856704 /nfs/dbraw/zinc/85/67/04/712856704.db2.gz HSFODNJSWGCLLY-SECBINFHSA-N 0 0 247.302 1.070 10 0 BDAERN C[C@@H](O)c1ccc(N[C@@H](C)c2cn(C)nn2)nc1 ZINC000720600174 712857149 /nfs/dbraw/zinc/85/71/49/712857149.db2.gz CAGZPQSCYKOBFI-DTWKUNHWSA-N 0 0 247.302 1.437 10 0 BDAERN C[C@@H](C[N@H+](C)Cc1cnn(C)c1Cl)C(=O)[O-] ZINC000712462380 955064929 /nfs/dbraw/zinc/06/49/29/955064929.db2.gz MCGRUDYBFPTXTD-ZETCQYMHSA-N 0 0 245.710 1.226 10 0 BDAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1C[C@H]1CCCC[C@@H]1O ZINC000383068082 968106450 /nfs/dbraw/zinc/10/64/50/968106450.db2.gz PDMXJNWTNJAZJL-NTZNESFSSA-N 0 0 241.331 1.477 10 0 BDAERN C[C@@H](CO)[N@H+](CCCC(=O)[O-])C1CCCC1 ZINC000381457795 968091071 /nfs/dbraw/zinc/09/10/71/968091071.db2.gz IXRMMQDOUUDXPU-JTQLQIEISA-N 0 0 229.320 1.477 10 0 BDAERN Cc1cc(C[NH2+][C@@H](CC(C)C)C(=O)[O-])nn1C ZINC000688124678 968882880 /nfs/dbraw/zinc/88/28/80/968882880.db2.gz DOZNQFVLMTVAEF-NSHDSACASA-N 0 0 239.319 1.317 10 0 BDAERN Cc1cccnc1C[NH2+]C(C)(C)CC(=O)[O-] ZINC000694049448 976664974 /nfs/dbraw/zinc/66/49/74/976664974.db2.gz WDEBCIYGFZNSCY-UHFFFAOYSA-N 0 0 222.288 1.733 10 0 BDAERN CCn1cc(C[N@H+](C)C(C)(C)CC(=O)[O-])cn1 ZINC000694010334 976661826 /nfs/dbraw/zinc/66/18/26/976661826.db2.gz ZQQLBCVDXIJYBE-UHFFFAOYSA-N 0 0 239.319 1.588 10 0 BDAERN CC1(C)CC[C@H](C[NH2+][C@@H](C(=O)[O-])C2CC2)OC1 ZINC000713380880 977634221 /nfs/dbraw/zinc/63/42/21/977634221.db2.gz GSNNGEGBOOZGKC-GHMZBOCLSA-N 0 0 241.331 1.644 10 0 BDAERN CC[C@@H](C[C@@H](C)O)[NH2+]Cc1cc(C(=O)[O-])co1 ZINC000716855740 977861097 /nfs/dbraw/zinc/86/10/97/977861097.db2.gz KAJVTEVUELDROC-SCZZXKLOSA-N 0 0 241.287 1.617 10 0 BDAERN CCC[C@](C)([NH3+])C(=O)NCC(C)(C)CC(=O)[O-] ZINC000720923227 978086267 /nfs/dbraw/zinc/08/62/67/978086267.db2.gz GTRPDIDKLJLLTK-LBPRGKRZSA-N 0 0 244.335 1.121 10 0 BDAERN C[C@H]1CCC[C@]1(O)C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395657709 972819281 /nfs/dbraw/zinc/81/92/81/972819281.db2.gz VDHMSDZNCGOVEN-GWCFXTLKSA-N 0 0 243.347 1.628 10 0 BDAERN CC(C)(CC[NH2+][C@@H]1CCO[C@H]1C1CC1)C(=O)[O-] ZINC000395800248 972832567 /nfs/dbraw/zinc/83/25/67/972832567.db2.gz FMGGTTIVFFVEBO-MNOVXSKESA-N 0 0 241.331 1.644 10 0 BDAERN CC[C@@H]([NH2+]C[C@@H]1CCCSC1)C(=O)[O-] ZINC000324513573 971127884 /nfs/dbraw/zinc/12/78/84/971127884.db2.gz UVSHQAPSJHGBGL-DTWKUNHWSA-N 0 0 217.334 1.582 10 0 BDAERN Cc1ccnc(C[NH2+][C@H](C(=O)[O-])C2CC2)c1 ZINC000328267245 971458038 /nfs/dbraw/zinc/45/80/38/971458038.db2.gz MWBAALOZUUIGAG-NSHDSACASA-N 0 0 220.272 1.343 10 0 BDAERN COCC1(C[N@@H+]2C[C@@H](C)[C@H](C(=O)[O-])C2)CCC1 ZINC000328361120 971466161 /nfs/dbraw/zinc/46/61/61/971466161.db2.gz BGNKFXQATDHVLU-GHMZBOCLSA-N 0 0 241.331 1.456 10 0 BDAERN C[C@H]1C[N@H+](Cc2nc(C(=O)[O-])cs2)C[C@H]1C ZINC000328400009 971468657 /nfs/dbraw/zinc/46/86/57/971468657.db2.gz MHFFLLGNWRLDOO-OCAPTIKFSA-N 0 0 240.328 1.929 10 0 BDAERN C[C@H]1C[NH+](Cc2nc(C(=O)[O-])cs2)C[C@@H]1C ZINC000328400010 971468948 /nfs/dbraw/zinc/46/89/48/971468948.db2.gz MHFFLLGNWRLDOO-YUMQZZPRSA-N 0 0 240.328 1.929 10 0 BDAERN CC[C@](COC)([NH2+]CCOC(C)(C)C)C(=O)[O-] ZINC000328554930 971498527 /nfs/dbraw/zinc/49/85/27/971498527.db2.gz YIVNGNXUKINMOJ-GFCCVEGCSA-N 0 0 247.335 1.271 10 0 BDAERN COC[C@](C)([NH2+]CC=C(C)C)C(=O)[O-] ZINC000328556005 971499965 /nfs/dbraw/zinc/49/99/65/971499965.db2.gz ZOARMXFXDGXWKH-JTQLQIEISA-N 0 0 201.266 1.032 10 0 BDAERN CC[C@]1([NH2+]Cc2cc(C(=O)[O-])co2)CCOC1 ZINC000378699714 971572497 /nfs/dbraw/zinc/57/24/97/971572497.db2.gz MTFKTBQJMYJDIE-LBPRGKRZSA-N 0 0 239.271 1.637 10 0 BDAERN CC[C@@]1([NH2+]C/C=C(\C)C(=O)[O-])CCOC1 ZINC000378752114 971577119 /nfs/dbraw/zinc/57/71/19/971577119.db2.gz PLGGFFUIOROBSU-VCFDLTMXSA-N 0 0 213.277 1.176 10 0 BDAERN O=C([O-])[C@H]([NH2+]CCCCCF)C1CC1 ZINC000379495001 971641075 /nfs/dbraw/zinc/64/10/75/971641075.db2.gz 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951468940 /nfs/dbraw/zinc/46/89/40/951468940.db2.gz CAFVDGIEEZSHRB-JTQLQIEISA-N 0 0 229.320 1.504 10 0 BDAERN CCC(CC)([NH2+]CCc1cn[nH]c1)C(=O)[O-] ZINC000381271563 971751058 /nfs/dbraw/zinc/75/10/58/971751058.db2.gz VRKSMMOJRVOMLF-UHFFFAOYSA-N 0 0 225.292 1.185 10 0 BDAERN Cc1nc(C[N@H+]2C[C@@H](C(=O)[O-])CC[C@@H]2C)co1 ZINC000397108919 951526729 /nfs/dbraw/zinc/52/67/29/951526729.db2.gz QXQOAWIQJZFYLB-WPRPVWTQSA-N 0 0 238.287 1.668 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CCN2CCCC2)C1 ZINC000398706668 951600518 /nfs/dbraw/zinc/60/05/18/951600518.db2.gz TXPCWUOQQSVRDQ-NEPJUHHUSA-N 0 0 240.347 1.125 10 0 BDAERN CC(C)COCC[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000398723594 951602168 /nfs/dbraw/zinc/60/21/68/951602168.db2.gz ITMBDHKNVUVNSV-NEPJUHHUSA-N 0 0 243.347 1.702 10 0 BDAERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](CC2(O)CCCC2)C1 ZINC000398723659 951602818 /nfs/dbraw/zinc/60/28/18/951602818.db2.gz ZMHDDMBFYPGPQD-QWRGUYRKSA-N 0 0 241.331 1.334 10 0 BDAERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](C[C@H]2CCOC2)C1 ZINC000398731391 951603651 /nfs/dbraw/zinc/60/36/51/951603651.db2.gz BZAZCQONFKEGPJ-GMTAPVOTSA-N 0 0 227.304 1.066 10 0 BDAERN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](CCC(F)(F)F)C1 ZINC000398734991 951604531 /nfs/dbraw/zinc/60/45/31/951604531.db2.gz WVUOMEKJFLFIOT-JGVFFNPUSA-N 0 0 239.237 1.981 10 0 BDAERN CSCC[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000398822053 951611656 /nfs/dbraw/zinc/61/16/56/951611656.db2.gz ZLQSMMHCJLUGHL-BDAKNGLRSA-N 0 0 217.334 1.392 10 0 BDAERN CO[C@@H](C)CC[NH2+]Cc1ncc(C(=O)[O-])s1 ZINC000381631926 971768065 /nfs/dbraw/zinc/76/80/65/971768065.db2.gz RDFSTICIMGSQMB-ZETCQYMHSA-N 0 0 244.316 1.356 10 0 BDAERN CC[C@H]([NH2+]C[C@@H](OC)C(C)C)C(=O)[O-] ZINC000381981859 971793428 /nfs/dbraw/zinc/79/34/28/971793428.db2.gz DXSNASRKSPLDCT-DTWKUNHWSA-N 0 0 203.282 1.110 10 0 BDAERN CCC[C@@H]([NH2+][C@@H]1CCn2ccnc21)C(=O)[O-] ZINC000382116187 971799659 /nfs/dbraw/zinc/79/96/59/971799659.db2.gz SGTSLLCDXDGVEP-RKDXNWHRSA-N 0 0 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244.335 1.073 10 0 BDAERN CCC(O)(CC)C[N@H+](C)[C@H](CC(C)C)C(=O)[O-] ZINC000706397546 977313935 /nfs/dbraw/zinc/31/39/35/977313935.db2.gz GLBMVBOKTDNIPM-LLVKDONJSA-N 0 0 245.363 1.969 10 0 BDAERN C[C@](O)(C[NH+]1C2CCCC1CCC2)C(=O)[O-] ZINC000706399242 977313837 /nfs/dbraw/zinc/31/38/37/977313837.db2.gz GRNWRQUOGDQRQM-CBINBANVSA-N 0 0 227.304 1.229 10 0 BDAERN O=C([O-])C1(C[NH+]2CCC3(CC3)CC2)CC1 ZINC000706413808 977314736 /nfs/dbraw/zinc/31/47/36/977314736.db2.gz LJECCNNLCLIWMF-UHFFFAOYSA-N 0 0 209.289 1.727 10 0 BDAERN Cc1nc(C[N@H+]2CC[C@@H](C(=O)[O-])[C@@H]2C)[nH]c1C ZINC000708968830 977449625 /nfs/dbraw/zinc/44/96/25/977449625.db2.gz YPRBWZLOHNVENW-VHSXEESVSA-N 0 0 237.303 1.322 10 0 BDAERN Cc1n[nH]c(C)c1C[N@H+]1CC[C@H](C(=O)[O-])[C@@H]1C ZINC000709003057 977450816 /nfs/dbraw/zinc/45/08/16/977450816.db2.gz ODIXYHMEVUCSBS-UWVGGRQHSA-N 0 0 237.303 1.322 10 0 BDAERN CC1(C)C[NH2+][C@@H]1C(=O)Nc1ccccc1C(=O)[O-] ZINC000710063151 977477359 /nfs/dbraw/zinc/47/73/59/977477359.db2.gz 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343239290 /nfs/dbraw/zinc/23/92/90/343239290.db2.gz MPNAKLSUSSGYHH-UHFFFAOYSA-N 0 0 220.194 1.859 10 0 BDAERN CN1c2ccccc2[C@H]2C(=O)NCC[C@@H]21 ZINC000021989222 136277835 /nfs/dbraw/zinc/27/78/35/136277835.db2.gz DTNFZJVLXZKXAJ-WDEREUQCSA-N 0 0 202.257 1.109 10 0 BDAERN CCCCCC(NC(C)=O)NC(C)=O ZINC000238186666 343251198 /nfs/dbraw/zinc/25/11/98/343251198.db2.gz CFPAKGFLRSIGEQ-UHFFFAOYSA-N 0 0 200.282 1.165 10 0 BDAERN Fc1cccc(-c2cnc3cnccn32)n1 ZINC000033359218 343252297 /nfs/dbraw/zinc/25/22/97/343252297.db2.gz NKMRXODUOJIYQF-UHFFFAOYSA-N 0 0 214.203 1.930 10 0 BDAERN CCO[P@H](=O)c1ccc(OC)cc1 ZINC000238307610 343255446 /nfs/dbraw/zinc/25/54/46/343255446.db2.gz POWHLEMYCIMQLJ-UHFFFAOYSA-N 0 0 200.174 1.832 10 0 BDAERN COc1cc2c(c(N)c1OC)C(=O)CC2 ZINC000238390181 343255780 /nfs/dbraw/zinc/25/57/80/343255780.db2.gz ZUXLUDRYULYOKC-UHFFFAOYSA-N 0 0 207.229 1.415 10 0 BDAERN COC(=O)c1cccnc1-c1ccccn1 ZINC000034017204 343263780 /nfs/dbraw/zinc/26/37/80/343263780.db2.gz 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/nfs/dbraw/zinc/34/65/38/136346538.db2.gz KWLXWOBMNCQYKD-VHSXEESVSA-N 0 0 246.376 1.494 10 0 BDAERN O=C(NCC1CC(O)C1)[C@H]1Cc2ccccc21 ZINC000090985254 343441187 /nfs/dbraw/zinc/44/11/87/343441187.db2.gz NSWJDZRDXPZIRG-OCTTZUBCSA-N 0 0 231.295 1.213 10 0 BDAERN CC1(C(=O)NC[C@@H]2CCC[C@@H]2O)CCC1 ZINC000335731343 136349185 /nfs/dbraw/zinc/34/91/85/136349185.db2.gz SKBRGHYSOQLFFU-UWVGGRQHSA-N 0 0 211.305 1.454 10 0 BDAERN CC(C)c1nccnc1N(C)CC[C@@H](C)O ZINC000350482137 136360840 /nfs/dbraw/zinc/36/08/40/136360840.db2.gz RTOIIXMFVDRZPO-SNVBAGLBSA-N 0 0 223.320 1.807 10 0 BDAERN CC(C)C(CNC(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000191705231 136363647 /nfs/dbraw/zinc/36/36/47/136363647.db2.gz FPAXGFNELCQDDQ-SNVBAGLBSA-N 0 0 240.347 1.167 10 0 BDAERN CC[C@H]1C[C@@H]1Nc1nc(N)nc(Cl)n1 ZINC000234146552 343465477 /nfs/dbraw/zinc/46/54/77/343465477.db2.gz HFXNGHFYPXQALO-WHFBIAKZSA-N 0 0 213.672 1.318 10 0 BDAERN COC(=O)c1cnc(Cl)c(C(=O)OC)c1 ZINC000217721530 343528608 /nfs/dbraw/zinc/52/86/08/343528608.db2.gz 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BDAERN CCCCc1noc(CN[C@@H](C)COC)n1 ZINC000309489440 343601450 /nfs/dbraw/zinc/60/14/50/343601450.db2.gz WQASHBIFBJQMEZ-VIFPVBQESA-N 0 0 227.308 1.537 10 0 BDAERN CC(=O)OCCSC(=S)OC(C)C ZINC000196833164 343635617 /nfs/dbraw/zinc/63/56/17/343635617.db2.gz IGJBOYUDYCRNIC-UHFFFAOYSA-N 0 0 222.331 1.993 10 0 BDAERN Cn1cc(-c2cn3cccc3c(=O)[nH]2)cn1 ZINC000205293514 343622389 /nfs/dbraw/zinc/62/23/89/343622389.db2.gz HMMKPHLRRRXSST-UHFFFAOYSA-N 0 0 214.228 1.028 10 0 BDAERN NN=c1nc(C2CC2)[nH]c2sccc21 ZINC000051151299 343622865 /nfs/dbraw/zinc/62/28/65/343622865.db2.gz WQLQAHUYOKYDIE-UHFFFAOYSA-N 0 0 206.274 1.854 10 0 BDAERN CCOc1ccccc1Cn1cc(CO)nn1 ZINC000052222724 343632825 /nfs/dbraw/zinc/63/28/25/343632825.db2.gz FZOWWTUQQZTKQB-UHFFFAOYSA-N 0 0 233.271 1.217 10 0 BDAERN COC(=O)[C@]1(O)CSC(c2ccccc2)=N1 ZINC000206215260 343677328 /nfs/dbraw/zinc/67/73/28/343677328.db2.gz DJHBKYDNAWPUMX-LLVKDONJSA-N 0 0 237.280 1.042 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]12C[C@@H](C)O[C@@H](C)C2 ZINC000300033201 537801558 /nfs/dbraw/zinc/80/15/58/537801558.db2.gz WTVOHTPEOFBFCC-WDQPUEAGSA-N 0 0 234.679 1.451 10 0 BDAERN Cc1cc(C(=O)N[C@H]2CCC[C@H](O)C2)no1 ZINC000077102946 343666851 /nfs/dbraw/zinc/66/68/51/343666851.db2.gz ITJANZAPRYOOGL-IUCAKERBSA-N 0 0 224.260 1.016 10 0 BDAERN OCC(=C=Cc1ccc(Cl)cc1)CO ZINC000199387559 343692668 /nfs/dbraw/zinc/69/26/68/343692668.db2.gz CSWAKWYFSAIEFU-UHFFFAOYSA-N 0 0 210.660 1.863 10 0 BDAERN CNc1cc(NCc2ccccc2)nc(N)n1 ZINC000128362707 346953265 /nfs/dbraw/zinc/95/32/65/346953265.db2.gz HJYYBZFFDPINNU-UHFFFAOYSA-N 0 0 229.287 1.713 10 0 BDAERN C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1(CO)CC1 ZINC000617914103 343700052 /nfs/dbraw/zinc/70/00/52/343700052.db2.gz VZIKOVGFRBQWIH-MMWGEVLESA-N 0 0 223.316 1.310 10 0 BDAERN CN(C(=O)C(F)F)c1cccc(O)c1 ZINC000234229320 343709564 /nfs/dbraw/zinc/70/95/64/343709564.db2.gz VGQCYEFVFDOCMF-UHFFFAOYSA-N 0 0 201.172 1.620 10 0 BDAERN O=C([O-])c1cccc(O[C@H]2CC[NH2+]C2)c1 ZINC000036142122 343685846 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CCc1cc2n(CC(=N)OC)ccn2n1 ZINC000409441428 343858950 /nfs/dbraw/zinc/85/89/50/343858950.db2.gz XUXYIGGIGKJYIA-UHFFFAOYSA-N 0 0 206.249 1.322 10 0 BDAERN C[C@@](c1nc(CN)no1)(C1CC1)n1cccc1 ZINC000409441351 343858981 /nfs/dbraw/zinc/85/89/81/343858981.db2.gz OVMWJLTVYYBFTJ-LBPRGKRZSA-N 0 0 232.287 1.503 10 0 BDAERN CCn1cc(CCO)c(-c2cccnc2)n1 ZINC000409441643 343859958 /nfs/dbraw/zinc/85/99/58/343859958.db2.gz ZCVPIJMAYLMVJQ-UHFFFAOYSA-N 0 0 217.272 1.500 10 0 BDAERN CC(C)c1[nH]nc(-c2cnccn2)c1CCO ZINC000409441919 343861612 /nfs/dbraw/zinc/86/16/12/343861612.db2.gz VBJQLASCESXVJP-UHFFFAOYSA-N 0 0 232.287 1.525 10 0 BDAERN NC(=O)CCc1c[nH]nc1-c1ccoc1 ZINC000409441907 343861893 /nfs/dbraw/zinc/86/18/93/343861893.db2.gz UTEYSGQVMNNKNV-UHFFFAOYSA-N 0 0 205.217 1.088 10 0 BDAERN NC(=O)c1cc(-c2ccncc2)nn1C(F)F ZINC000409443779 343862910 /nfs/dbraw/zinc/86/29/10/343862910.db2.gz UDTXYXILOLBDJU-UHFFFAOYSA-N 0 0 238.197 1.439 10 0 BDAERN CC(C)c1cc(C(F)(F)F)nn1CO ZINC000409442768 343864429 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1.987 10 0 BDAERN Nc1ccc(N2CC(F)(F)C(F)(F)C2)nc1 ZINC000217943281 344423941 /nfs/dbraw/zinc/42/39/41/344423941.db2.gz JVSCYEPOGCCGED-UHFFFAOYSA-N 0 0 235.184 1.754 10 0 BDAERN O[C@@H]1CCCC[C@@H]1CNc1ccncc1F ZINC000641390524 362389328 /nfs/dbraw/zinc/38/93/28/362389328.db2.gz HHKAWXGGSWTSOW-BXKDBHETSA-N 0 0 224.279 1.606 10 0 BDAERN COC(=O)C[C@@H]1COc2c1cccc2O ZINC000238344979 344408452 /nfs/dbraw/zinc/40/84/52/344408452.db2.gz NWMCEEJWYBTHIH-SSDOTTSWSA-N 0 0 208.213 1.431 10 0 BDAERN OCC[C@@H]1CCN(c2cc(C3CC3)ncn2)C1 ZINC000641397253 362391764 /nfs/dbraw/zinc/39/17/64/362391764.db2.gz WHBWMOKDYKUVOH-JTQLQIEISA-N 0 0 233.315 1.563 10 0 BDAERN CC(C)[C@@](C)(O)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000408298528 344470653 /nfs/dbraw/zinc/47/06/53/344470653.db2.gz OSUSCINVLCEHEY-JBLDHEPKSA-N 0 0 229.320 1.077 10 0 BDAERN CC[C@]1(C)C[C@@H]1C(=O)N1CC[C@@](C)(C(N)=O)C1 ZINC000408326750 344507844 /nfs/dbraw/zinc/50/78/44/344507844.db2.gz PJIQSTRRTLOQAU-OASPWFOLSA-N 0 0 238.331 1.147 10 0 BDAERN CC[C@]1(C)C[C@H]1C(=O)N1CC[C@](C)(C(N)=O)C1 ZINC000408326749 344507920 /nfs/dbraw/zinc/50/79/20/344507920.db2.gz PJIQSTRRTLOQAU-BIMULSAOSA-N 0 0 238.331 1.147 10 0 BDAERN O=[N+]([O-])c1cnc(N[C@@H]2CCC[C@H](O)C2)s1 ZINC000381478369 344510946 /nfs/dbraw/zinc/51/09/46/344510946.db2.gz BEWSZHVGBGINSQ-RQJHMYQMSA-N 0 0 243.288 1.767 10 0 BDAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@@](C)(O)CC1 ZINC000230357362 344537080 /nfs/dbraw/zinc/53/70/80/344537080.db2.gz RCJURENKEDCWOI-GXSJLCMTSA-N 0 0 215.293 1.087 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1cnno1 ZINC000616616265 344549217 /nfs/dbraw/zinc/54/92/17/344549217.db2.gz CJOGUBZHZRDBNN-ZETCQYMHSA-N 0 0 211.221 1.363 10 0 BDAERN Cc1cc(N[C@@H](C)CC(N)=O)nc(Cl)n1 ZINC000220586415 344555246 /nfs/dbraw/zinc/55/52/46/344555246.db2.gz ITCJOXPTFFVASH-YFKPBYRVSA-N 0 0 228.683 1.114 10 0 BDAERN CCCS(=O)(=O)N[C@H](C)c1ccc(C)o1 ZINC000048955648 344592265 /nfs/dbraw/zinc/59/22/65/344592265.db2.gz VJJVDJZNBNCXIF-SECBINFHSA-N 0 0 231.317 1.978 10 0 BDAERN 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/nfs/dbraw/zinc/61/54/05/344615405.db2.gz ZEQZEVHILLLAPD-UHFFFAOYSA-N 0 0 223.203 1.421 10 0 BDAERN COC(=O)c1ccc(F)c(C#N)c1[N+](=O)[O-] ZINC000396143246 344616655 /nfs/dbraw/zinc/61/66/55/344616655.db2.gz ANWVXAOCJWXGDO-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN COC(=O)c1ccc(C#N)c(C)c1CO ZINC000396142987 344616792 /nfs/dbraw/zinc/61/67/92/344616792.db2.gz KRSDQQYGMNJXDJ-UHFFFAOYSA-N 0 0 205.213 1.146 10 0 BDAERN COC(=O)Cc1cc(C)c(C#N)cc1C ZINC000396143409 344617191 /nfs/dbraw/zinc/61/71/91/344617191.db2.gz MPNMBHYLCBQNJU-UHFFFAOYSA-N 0 0 203.241 1.891 10 0 BDAERN COC(=O)Cc1cc(O)cc(C#N)c1Cl ZINC000396143897 344617194 /nfs/dbraw/zinc/61/71/94/344617194.db2.gz BVLFMCOEAZTDPR-UHFFFAOYSA-N 0 0 225.631 1.633 10 0 BDAERN COC(=O)Cc1cc(C)c(F)c([N+](=O)[O-])c1 ZINC000396091941 344599490 /nfs/dbraw/zinc/59/94/90/344599490.db2.gz GWIBTXCCBRJIJN-UHFFFAOYSA-N 0 0 227.191 1.758 10 0 BDAERN CCOC(=O)Cc1ncc(F)cc1OC ZINC000396094490 344600070 /nfs/dbraw/zinc/60/00/70/344600070.db2.gz 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345913085 /nfs/dbraw/zinc/91/30/85/345913085.db2.gz IUISIUOPVNTJLN-YVNMAJEFSA-N 0 0 211.305 1.972 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccoc1Cl ZINC000236567216 537919103 /nfs/dbraw/zinc/91/91/03/537919103.db2.gz QHMCVPDBAVDYCS-SFYZADRCSA-N 0 0 243.690 1.966 10 0 BDAERN Cc1ccc([C@H](O)CC2OCCO2)cc1 ZINC000235914060 345965351 /nfs/dbraw/zinc/96/53/51/345965351.db2.gz PASSJDARDLPMAL-LLVKDONJSA-N 0 0 208.257 1.791 10 0 BDAERN COC(=O)[C@@]1(Cl)O[C@]12COC(C)(C)C2 ZINC000307500920 537923774 /nfs/dbraw/zinc/92/37/74/537923774.db2.gz MVNYYGDPJIRJMZ-RKDXNWHRSA-N 0 0 220.652 1.062 10 0 BDAERN COC(=O)Cc1nc2ccccc2n1C ZINC000086435973 345937248 /nfs/dbraw/zinc/93/72/48/345937248.db2.gz AEKHGIMWODVKJV-UHFFFAOYSA-N 0 0 204.229 1.289 10 0 BDAERN COc1ccsc1C(=O)NC1CC(CO)C1 ZINC000620884348 345945826 /nfs/dbraw/zinc/94/58/26/345945826.db2.gz FCCUCJJJDSRHJR-UHFFFAOYSA-N 0 0 241.312 1.257 10 0 BDAERN COc1cccc(C(=O)N2CC=CCN2)c1C ZINC000628219621 345951372 /nfs/dbraw/zinc/95/13/72/345951372.db2.gz 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346173334 /nfs/dbraw/zinc/17/33/34/346173334.db2.gz SZTHWAMWJWYPDV-UHFFFAOYSA-N 0 0 206.245 1.115 10 0 BDAERN Cc1nc(C)c(C(=O)N2CC=CCN2)s1 ZINC000628226462 346173591 /nfs/dbraw/zinc/17/35/91/346173591.db2.gz OWRJGNKMBZQTJJ-UHFFFAOYSA-N 0 0 223.301 1.277 10 0 BDAERN C[C@H](Oc1ccccc1)C(=O)N1CC=CCN1 ZINC000628227415 346175559 /nfs/dbraw/zinc/17/55/59/346175559.db2.gz FQDJDOGZCOROBT-NSHDSACASA-N 0 0 232.283 1.357 10 0 BDAERN COc1ccc(C(=O)N2CC=CCN2)cc1OC ZINC000628227278 346175580 /nfs/dbraw/zinc/17/55/80/346175580.db2.gz AAOAMKMVSWKGRU-UHFFFAOYSA-N 0 0 248.282 1.220 10 0 BDAERN Cc1ncc([C@H](N)c2ccn(C)n2)s1 ZINC000235958500 346175594 /nfs/dbraw/zinc/17/55/94/346175594.db2.gz ASPQROVQCGITFW-SECBINFHSA-N 0 0 208.290 1.233 10 0 BDAERN O=C(Cc1ccsc1)N1CC=CCN1 ZINC000628227573 346175723 /nfs/dbraw/zinc/17/57/23/346175723.db2.gz KSKYPALXRHTYLM-UHFFFAOYSA-N 0 0 208.286 1.194 10 0 BDAERN CNc1ncc(N)c(C)c1Br ZINC000167003293 346178946 /nfs/dbraw/zinc/17/89/46/346178946.db2.gz 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CCc1ccc(CS(=O)(=O)NC)s1 ZINC000669375539 537956576 /nfs/dbraw/zinc/95/65/76/537956576.db2.gz MSZLOEFKHSPUKC-UHFFFAOYSA-N 0 0 219.331 1.360 10 0 BDAERN CC[C@H](c1ccc(F)cn1)S(=O)(=O)NC ZINC000669375932 537956391 /nfs/dbraw/zinc/95/63/91/537956391.db2.gz YXIHPKOUOZZFND-SECBINFHSA-N 0 0 232.280 1.221 10 0 BDAERN Cc1nc(N)cc(Sc2ncco2)n1 ZINC000235973385 346180297 /nfs/dbraw/zinc/18/02/97/346180297.db2.gz MHLQJTAXSLWBEB-UHFFFAOYSA-N 0 0 208.246 1.506 10 0 BDAERN CC(=O)N(C)c1ccc(C(N)=S)cc1 ZINC000061951273 346183313 /nfs/dbraw/zinc/18/33/13/346183313.db2.gz FOBGYMFFBKTUEN-UHFFFAOYSA-N 0 0 208.286 1.304 10 0 BDAERN CNS(=O)(=O)[C@@H](C)CCc1ccccc1 ZINC000669375731 537955137 /nfs/dbraw/zinc/95/51/37/537955137.db2.gz SCLNPAYJLPHVPS-JTQLQIEISA-N 0 0 227.329 1.557 10 0 BDAERN Cn1cncc1-c1nc(Br)no1 ZINC000236099160 346191439 /nfs/dbraw/zinc/19/14/39/346191439.db2.gz CTKAGNORSSICPH-UHFFFAOYSA-N 0 0 229.037 1.233 10 0 BDAERN O=C(Nc1cc(Cl)nc(Cl)n1)C(F)F ZINC000236140897 346196821 /nfs/dbraw/zinc/19/68/21/346196821.db2.gz DTOZJSQMYQAFTE-UHFFFAOYSA-N 0 0 242.012 1.987 10 0 BDAERN CNS(=O)(=O)Cc1cc(C)ccc1C ZINC000669375867 537957265 /nfs/dbraw/zinc/95/72/65/537957265.db2.gz XLBCSTMXFCKVJN-UHFFFAOYSA-N 0 0 213.302 1.353 10 0 BDAERN Cc1cccc(=O)n1Cc1ccccc1N ZINC000037669882 179003474 /nfs/dbraw/zinc/00/34/74/179003474.db2.gz PHQUHHNOGXEKEW-UHFFFAOYSA-N 0 0 214.268 1.787 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(F)cc1F ZINC000669375784 537957745 /nfs/dbraw/zinc/95/77/45/537957745.db2.gz UNDCEIBPJIVOBX-LURJTMIESA-N 0 0 235.255 1.575 10 0 BDAERN CC[C@@H](c1cccc(F)c1)S(=O)(=O)NC ZINC000669375631 537957764 /nfs/dbraw/zinc/95/77/64/537957764.db2.gz PBOOTENITGUSKG-JTQLQIEISA-N 0 0 231.292 1.826 10 0 BDAERN Nc1cncc(Br)c1-n1cccn1 ZINC000236378081 346231603 /nfs/dbraw/zinc/23/16/03/346231603.db2.gz QJOOJKZJAPTRCS-UHFFFAOYSA-N 0 0 239.076 1.612 10 0 BDAERN Nc1nnc(-c2ccoc2Br)o1 ZINC000236383518 346233165 /nfs/dbraw/zinc/23/31/65/346233165.db2.gz KKGNXQXYVXEDDS-UHFFFAOYSA-N 0 0 230.021 1.674 10 0 BDAERN Cc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1N ZINC000035150910 179008167 /nfs/dbraw/zinc/00/81/67/179008167.db2.gz QNERGZCXBXSWBN-LLVKDONJSA-N 0 0 248.326 1.422 10 0 BDAERN Cc1cccc(C(=O)N2CCO[C@H](C)C2)c1N ZINC000021956955 179009468 /nfs/dbraw/zinc/00/94/68/179009468.db2.gz QIIBZDNIIMHTGB-SNVBAGLBSA-N 0 0 234.299 1.438 10 0 BDAERN [NH3+][C@]1(C(=O)[O-])CC[C@H](Sc2ncco2)C1 ZINC000236322258 346226054 /nfs/dbraw/zinc/22/60/54/346226054.db2.gz QHXCGHBGNIBNHB-IMTBSYHQSA-N 0 0 228.273 1.101 10 0 BDAERN CCOC(=O)c1ccc(N2CCC(=O)C2)cc1 ZINC000034218038 346226079 /nfs/dbraw/zinc/22/60/79/346226079.db2.gz TWFYPGGYHOATSL-UHFFFAOYSA-N 0 0 233.267 1.643 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@@H](C)c2ccccc21 ZINC000669376180 537961580 /nfs/dbraw/zinc/96/15/80/537961580.db2.gz IPNSLXZVLKMJHJ-LDYMZIIASA-N 0 0 225.313 1.784 10 0 BDAERN O=C(c1ccc(F)cc1F)[C@H](O)C1CC1 ZINC000236526058 346246726 /nfs/dbraw/zinc/24/67/26/346246726.db2.gz SIQMQDREFAPGIM-SNVBAGLBSA-N 0 0 212.195 1.918 10 0 BDAERN 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ZINC000669375943 537959753 /nfs/dbraw/zinc/95/97/53/537959753.db2.gz ZLVMSQRENKQCQI-QMMMGPOBSA-N 0 0 231.292 1.744 10 0 BDAERN Cc1cccc(C(=O)N2[C@@H](C)COC[C@@H]2C)n1 ZINC000130357367 179013885 /nfs/dbraw/zinc/01/38/85/179013885.db2.gz GBQFVVXOLFEPBS-QWRGUYRKSA-N 0 0 234.299 1.639 10 0 BDAERN C[C@@H]1CC[C@](O)(C(N)=O)c2ccccc21 ZINC000167498949 346255659 /nfs/dbraw/zinc/25/56/59/346255659.db2.gz CILCDISFQKARSB-PRHODGIISA-N 0 0 205.257 1.257 10 0 BDAERN Cc1cccc(C(=O)NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000077207626 179017094 /nfs/dbraw/zinc/01/70/94/179017094.db2.gz ZJKQHZTWTGCHGP-AAEUAGOBSA-N 0 0 248.326 1.671 10 0 BDAERN Cc1csc([C@@H]2CN3CCN2CC3)n1 ZINC000158930139 346269864 /nfs/dbraw/zinc/26/98/64/346269864.db2.gz ZCTRRXDXUUMAFG-VIFPVBQESA-N 0 0 209.318 1.124 10 0 BDAERN Cc1cccc(C(=O)NC[C@H]2CCCO2)c1N ZINC000019258612 179018503 /nfs/dbraw/zinc/01/85/03/179018503.db2.gz GBKAWMOFBDFUHD-SNVBAGLBSA-N 0 0 234.299 1.486 10 0 BDAERN Cc1cccc(C(=O)NN2CC=CCC2)c1 ZINC000027849216 179020000 /nfs/dbraw/zinc/02/00/00/179020000.db2.gz FGOOICOCUWHSTK-UHFFFAOYSA-N 0 0 216.284 1.902 10 0 BDAERN COC(=O)c1csc([C@H]2CCOC2)n1 ZINC000167638392 346293505 /nfs/dbraw/zinc/29/35/05/346293505.db2.gz WRLPVHLTNAPVEV-LURJTMIESA-N 0 0 213.258 1.434 10 0 BDAERN Cn1nccc1-n1ncc2c1ncnc2Cl ZINC000669377659 537966013 /nfs/dbraw/zinc/96/60/13/537966013.db2.gz WBDFOGYUARJXMR-UHFFFAOYSA-N 0 0 234.650 1.202 10 0 BDAERN Cc1cccc(C)c1NC[C@@H](C)C(N)=O ZINC000041215136 179043301 /nfs/dbraw/zinc/04/33/01/179043301.db2.gz DTYSXYMXPCEOPA-SNVBAGLBSA-N 0 0 206.289 1.837 10 0 BDAERN Cc1cccc(CC(=O)N[C@H]2CCC[C@H](O)C2)c1 ZINC000075156746 179053429 /nfs/dbraw/zinc/05/34/29/179053429.db2.gz STQGBBRNTCZWHS-KBPBESRZSA-N 0 0 247.338 1.957 10 0 BDAERN CCOC(=O)c1ccnc(CCSC)n1 ZINC000669378282 537969773 /nfs/dbraw/zinc/96/97/73/537969773.db2.gz CUVVLEDSEYKZIH-UHFFFAOYSA-N 0 0 226.301 1.559 10 0 BDAERN CCOC(=O)c1cnc2c(N)cncc2c1 ZINC000584907069 537970079 /nfs/dbraw/zinc/97/00/79/537970079.db2.gz 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C[C@H]1C[C@H]1NC(=O)NCc1cccc2c1OCO2 ZINC000170806746 346453149 /nfs/dbraw/zinc/45/31/49/346453149.db2.gz BHWGDKMOOSVZDY-WCBMZHEXSA-N 0 0 248.282 1.623 10 0 BDAERN OCCc1cc(Br)cc2c1OCC2 ZINC000160466237 346454309 /nfs/dbraw/zinc/45/43/09/346454309.db2.gz FTPMXIPUFHUVLA-UHFFFAOYSA-N 0 0 243.100 1.919 10 0 BDAERN COC(=O)c1csc(-c2ccn(C)n2)n1 ZINC000167665106 346455767 /nfs/dbraw/zinc/45/57/67/346455767.db2.gz JXNXQNFPGKLECY-UHFFFAOYSA-N 0 0 223.257 1.330 10 0 BDAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cscn1 ZINC000062660470 346469547 /nfs/dbraw/zinc/46/95/47/346469547.db2.gz RPYQUXZZOXILQS-YUMQZZPRSA-N 0 0 226.301 1.176 10 0 BDAERN C[C@@H](O)c1cnn(CC[C@H]2COC(C)(C)O2)c1 ZINC000725241981 537981441 /nfs/dbraw/zinc/98/14/41/537981441.db2.gz YSUWYWQXSALORO-KOLCDFICSA-N 0 0 240.303 1.478 10 0 BDAERN Cc1cccc(CNCc2c[nH]cn2)n1 ZINC000054765321 179096280 /nfs/dbraw/zinc/09/62/80/179096280.db2.gz XSUOPZZMXPSOHA-UHFFFAOYSA-N 0 0 202.261 1.403 10 0 BDAERN O=Cc1ccc(CN2CCC(=O)CC2)o1 ZINC000161277429 346483091 /nfs/dbraw/zinc/48/30/91/346483091.db2.gz MDXIRDLPULVCHZ-UHFFFAOYSA-N 0 0 207.229 1.257 10 0 BDAERN C[C@H](O)c1cnn(CC[C@@H]2COC(C)(C)O2)c1 ZINC000725241980 537982324 /nfs/dbraw/zinc/98/23/24/537982324.db2.gz YSUWYWQXSALORO-GXSJLCMTSA-N 0 0 240.303 1.478 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)NC[C@H]1CCC[C@H]1O ZINC000387810298 347096625 /nfs/dbraw/zinc/09/66/25/347096625.db2.gz MKPDGQVLCUEQLF-GWOFURMSSA-N 0 0 211.305 1.310 10 0 BDAERN COCC1=CCN(C(=O)[C@@H]2CC[C@H](C)O2)CC1 ZINC000186155389 346495501 /nfs/dbraw/zinc/49/55/01/346495501.db2.gz SVRILDPXUREYSP-JQWIXIFHSA-N 0 0 239.315 1.359 10 0 BDAERN C[C@H]1CN(c2cc(C#N)cnn2)CCS1 ZINC000396903279 349974061 /nfs/dbraw/zinc/97/40/61/349974061.db2.gz FAIJTRYFCDWNCN-QMMMGPOBSA-N 0 0 220.301 1.290 10 0 BDAERN CC(C)(C)C(=O)NC[C@@H](N)C(F)(F)F ZINC000669380074 537983794 /nfs/dbraw/zinc/98/37/94/537983794.db2.gz HSQGUIFEEVKIOA-RXMQYKEDSA-N 0 0 212.215 1.038 10 0 BDAERN CC(C)CC(=O)NC[C@@H](N)C(F)(F)F ZINC000669379789 537982557 /nfs/dbraw/zinc/98/25/57/537982557.db2.gz CXHBLAZIXAUXRQ-ZCFIWIBFSA-N 0 0 212.215 1.038 10 0 BDAERN CCOC(=O)c1cc(C(C)(C)O)nc(Cl)n1 ZINC000669379832 537982623 /nfs/dbraw/zinc/98/26/23/537982623.db2.gz FLMUWJYQPLLABY-UHFFFAOYSA-N 0 0 244.678 1.534 10 0 BDAERN COC(=O)[C@@H]1COC2(C[C@@H](C)C[C@H](C)C2)N1 ZINC000669379938 537982886 /nfs/dbraw/zinc/98/28/86/537982886.db2.gz IPRKOEVRAWKEKQ-GUBZILKMSA-N 0 0 227.304 1.300 10 0 BDAERN Cc1cccc(N)c1NC(=O)Cn1ccnc1 ZINC000037273760 179120351 /nfs/dbraw/zinc/12/03/51/179120351.db2.gz PXWRHCCUGUYROZ-UHFFFAOYSA-N 0 0 230.271 1.412 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)N[C@H]1C[C@@H]1C ZINC000052272298 179121015 /nfs/dbraw/zinc/12/10/15/179121015.db2.gz KTOLHLGNBSXAST-WPRPVWTQSA-N 0 0 240.328 1.264 10 0 BDAERN CCOC(=O)c1nc2ccc(N)cc2o1 ZINC000103721581 346580685 /nfs/dbraw/zinc/58/06/85/346580685.db2.gz XEJPOOSXTCMANN-UHFFFAOYSA-N 0 0 206.201 1.587 10 0 BDAERN Cc1cnc([C@H]2CCS(=O)(=O)C2)s1 ZINC000164738086 346621541 /nfs/dbraw/zinc/62/15/41/346621541.db2.gz WCMVUTQLMQETSS-ZETCQYMHSA-N 0 0 217.315 1.354 10 0 BDAERN [NH3+]CC1=NC(=O)SC1c1ccccc1 ZINC000164278796 346598212 /nfs/dbraw/zinc/59/82/12/346598212.db2.gz UNNHGDKIGQYYSJ-UHFFFAOYSA-N 0 0 206.270 1.974 10 0 BDAERN CSc1ccc([C@H]2CC(=O)N(C)C2=O)cc1 ZINC000005525364 346622873 /nfs/dbraw/zinc/62/28/73/346622873.db2.gz KMUOKWPEKHYJCO-SNVBAGLBSA-N 0 0 235.308 1.881 10 0 BDAERN Cc1cccc(N)c1C(=O)OC(F)F ZINC000041048053 179119560 /nfs/dbraw/zinc/11/95/60/179119560.db2.gz XCLMSZHRQQKVJR-UHFFFAOYSA-N 0 0 201.172 1.957 10 0 BDAERN CC(C)(C)OC(=O)Nc1ccnc(CO)c1 ZINC000585672528 346651640 /nfs/dbraw/zinc/65/16/40/346651640.db2.gz JMQXQKQSIKPBED-UHFFFAOYSA-N 0 0 224.260 1.921 10 0 BDAERN CCOC(=O)[C@@H]1CCc2ncnc(Cl)c2C1 ZINC000585656033 346653190 /nfs/dbraw/zinc/65/31/90/346653190.db2.gz YUCBLUXVYZPVJM-SSDOTTSWSA-N 0 0 240.690 1.798 10 0 BDAERN CCOC(OCC)[C@@H](NN)c1ccccc1 ZINC000034505119 346657136 /nfs/dbraw/zinc/65/71/36/346657136.db2.gz SNTIGRIVPWGKHG-NSHDSACASA-N 0 0 224.304 1.590 10 0 BDAERN C[C@H](C[C@H](C)O)Nc1nsnc1Cl ZINC000165046466 346636884 /nfs/dbraw/zinc/63/68/84/346636884.db2.gz CEHVSGOOHKRRLT-UHNVWZDZSA-N 0 0 221.713 1.763 10 0 BDAERN O=C(Nc1nccnc1Cl)[C@H]1CCSC1 ZINC000230684770 346756102 /nfs/dbraw/zinc/75/61/02/346756102.db2.gz AJXSHCFXSIHTDI-LURJTMIESA-N 0 0 243.719 1.822 10 0 BDAERN COc1cc(=O)n(-c2ccccc2)c(SC)n1 ZINC000169441662 346760598 /nfs/dbraw/zinc/76/05/98/346760598.db2.gz VEBIBXDBFJPVJU-UHFFFAOYSA-N 0 0 248.307 1.963 10 0 BDAERN Cc1cccc(Nc2ncnc(N)c2N)c1 ZINC000040723910 179160328 /nfs/dbraw/zinc/16/03/28/179160328.db2.gz GUIZSNUDYVRMPZ-UHFFFAOYSA-N 0 0 215.260 1.693 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CCC(F)(F)C1 ZINC000684564316 488327436 /nfs/dbraw/zinc/32/74/36/488327436.db2.gz OSDHITMZOKPFHT-IVZWLZJFSA-N 0 0 247.285 1.842 10 0 BDAERN COC(=O)C[C@H]1c2cccc(OC)c2CCC1=O ZINC000038525577 347164469 /nfs/dbraw/zinc/16/44/69/347164469.db2.gz HAKNKIQJCQOULS-NSHDSACASA-N 0 0 248.278 1.857 10 0 BDAERN Cc1cccc([C@@H](C)[NH2+]C[C@H]2CN(C)CCO2)c1 ZINC000160222807 179182255 /nfs/dbraw/zinc/18/22/55/179182255.db2.gz SQRRVFCZDYKUOU-HIFRSBDPSA-N 0 0 248.370 1.976 10 0 BDAERN CON(C)C(=O)c1cc2cnccc2s1 ZINC000117777647 347195241 /nfs/dbraw/zinc/19/52/41/347195241.db2.gz YVEQPLLYSKUVAS-UHFFFAOYSA-N 0 0 222.269 1.930 10 0 BDAERN CC(=O)OCc1nc2cc(C)c(C)cc2c(=O)[nH]1 ZINC000039020780 347175904 /nfs/dbraw/zinc/17/59/04/347175904.db2.gz NJVNRELRMPRUIF-UHFFFAOYSA-N 0 0 246.266 1.603 10 0 BDAERN C[C@@H](C(=O)NCC1CC(O)C1)C(C)(F)F ZINC000382340392 347285121 /nfs/dbraw/zinc/28/51/21/347285121.db2.gz ZLZMVNSALLHHAQ-KKMMWDRVSA-N 0 0 221.247 1.165 10 0 BDAERN CCCc1nc2cc(CC)cc(O)n2n1 ZINC000725242937 537988476 /nfs/dbraw/zinc/98/84/76/537988476.db2.gz BKBVEIKCQSNIAP-UHFFFAOYSA-N 0 0 205.261 1.950 10 0 BDAERN Cc1cccc([C@H]2NC(=O)[C@H]3COCCN32)c1C ZINC000093885173 179205353 /nfs/dbraw/zinc/20/53/53/179205353.db2.gz ONZHLOWEQWRVAB-OLZOCXBDSA-N 0 0 246.310 1.133 10 0 BDAERN Cc1cccc([C@H]2NC(=O)[C@@H]3COCCN32)c1C ZINC000093885175 179205581 /nfs/dbraw/zinc/20/55/81/179205581.db2.gz ONZHLOWEQWRVAB-STQMWFEESA-N 0 0 246.310 1.133 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252748054 347360467 /nfs/dbraw/zinc/36/04/67/347360467.db2.gz SHQNWDXCKDYAOC-QUARPLMYSA-N 0 0 209.289 1.326 10 0 BDAERN C[C@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCCSC2)C1 ZINC000250811784 362822339 /nfs/dbraw/zinc/82/23/39/362822339.db2.gz UVDCWBFYOTZAAL-ONGXEEELSA-N 0 0 229.345 1.679 10 0 BDAERN Cc1cccc2c1N(CCOC(C)C)C(=O)C2=O ZINC000049259908 179218455 /nfs/dbraw/zinc/21/84/55/179218455.db2.gz DDQXNIRMNIAIKF-UHFFFAOYSA-N 0 0 247.294 1.949 10 0 BDAERN Cc1n[nH]cc1CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250882371 362825266 /nfs/dbraw/zinc/82/52/66/362825266.db2.gz CBDCUKZZTBJJJU-CLLJXQQHSA-N 0 0 247.342 1.813 10 0 BDAERN Cc1ccccc1-c1nc(O)cc(=O)[nH]1 ZINC000082473614 179238459 /nfs/dbraw/zinc/23/84/59/179238459.db2.gz PQMUPVVKCZFTMJ-UHFFFAOYSA-N 0 0 202.213 1.451 10 0 BDAERN CC1=CC(=O)N(Cc2cccs2)C1=O ZINC000036667085 347429860 /nfs/dbraw/zinc/42/98/60/347429860.db2.gz OYDRWZIKVZNKLP-UHFFFAOYSA-N 0 0 207.254 1.563 10 0 BDAERN C[C@@H](CN1C(=O)c2ccccc2C1=O)C(N)=S ZINC000036678525 347435829 /nfs/dbraw/zinc/43/58/29/347435829.db2.gz OPUPJFAYQWZLLT-ZETCQYMHSA-N 0 0 248.307 1.205 10 0 BDAERN Cc1nc(Cl)cc(NN2CCOCC2)[nH+]1 ZINC000149692003 347441751 /nfs/dbraw/zinc/44/17/51/347441751.db2.gz KPRJDRAPOXFEJA-UHFFFAOYSA-N 0 0 228.683 1.098 10 0 BDAERN Cc1ccccc1C(=O)CN1CCC(O)CC1 ZINC000050132254 179246308 /nfs/dbraw/zinc/24/63/08/179246308.db2.gz XVZUPJPXGNUBKZ-UHFFFAOYSA-N 0 0 233.311 1.634 10 0 BDAERN Cc1ccccc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000089159477 179249907 /nfs/dbraw/zinc/24/99/07/179249907.db2.gz DKDKFMWFZLBHPN-AAEUAGOBSA-N 0 0 233.311 1.886 10 0 BDAERN CC=CC=CC(=O)Nc1ccc(=O)[nH]c1 ZINC000380125433 365891902 /nfs/dbraw/zinc/89/19/02/365891902.db2.gz VMSJSDDGVWGVEK-MQQKCMAXSA-N 0 0 204.229 1.858 10 0 BDAERN Cc1ccccc1CCC(=O)NCc1cn[nH]c1 ZINC000051986001 179262566 /nfs/dbraw/zinc/26/25/66/179262566.db2.gz CLKIICWJEUYGKC-UHFFFAOYSA-N 0 0 243.310 1.967 10 0 BDAERN O=C(CCCc1ccccc1)N[C@@H]1CCNC1=O ZINC000616968121 347548284 /nfs/dbraw/zinc/54/82/84/347548284.db2.gz QGXZXLVIQXIPHY-GFCCVEGCSA-N 0 0 246.310 1.014 10 0 BDAERN Fc1cc(OC[C@H]2CCCCO2)ncn1 ZINC000149882312 347549030 /nfs/dbraw/zinc/54/90/30/347549030.db2.gz YVXYEVHTCJCBPY-MRVPVSSYSA-N 0 0 212.224 1.564 10 0 BDAERN Cc1ccccc1CCc1nc(N)n[nH]1 ZINC000051967695 179267550 /nfs/dbraw/zinc/26/75/50/179267550.db2.gz HDJHUAGLFUVSEU-UHFFFAOYSA-N 0 0 202.261 1.481 10 0 BDAERN C[C@H]1[C@@H](O)CCCN1C(=O)C1(C)CCC1 ZINC000334525729 133685498 /nfs/dbraw/zinc/68/54/98/133685498.db2.gz LIKDFRGTUJBSHH-UWVGGRQHSA-N 0 0 211.305 1.548 10 0 BDAERN CCN(CCCO)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252911965 347702482 /nfs/dbraw/zinc/70/24/82/347702482.db2.gz IZZTVEGYIRKQCC-JGPRNRPPSA-N 0 0 211.305 1.263 10 0 BDAERN COC(=O)c1cncnc1N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000591991110 347720924 /nfs/dbraw/zinc/72/09/24/347720924.db2.gz QANHGBGNRPNLJI-IQJOONFLSA-N 0 0 247.298 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HKIKZYTVTYSZJX-UHFFFAOYSA-N 0 0 214.224 1.309 10 0 BDAERN CC(=O)N1C[C@@H](c2c[nH]cn2)Nc2ccccc21 ZINC000616583364 349307876 /nfs/dbraw/zinc/30/78/76/349307876.db2.gz HNRFZFZMTIWYML-LBPRGKRZSA-N 0 0 242.282 1.929 10 0 BDAERN Cc1nc(-c2ccc3c(c2)OCCO3)n[nH]1 ZINC000036960636 179864475 /nfs/dbraw/zinc/86/44/75/179864475.db2.gz MEBMESCOYNINHN-UHFFFAOYSA-N 0 0 217.228 1.551 10 0 BDAERN Cc1nc(-c2ccc3c(c2)OCO3)n[nH]1 ZINC000036960683 179865298 /nfs/dbraw/zinc/86/52/98/179865298.db2.gz VKTVEEAWIKFMRH-UHFFFAOYSA-N 0 0 203.201 1.509 10 0 BDAERN COc1cc(N)ccc1OC[C@@H]1CCCO1 ZINC000050505222 187435827 /nfs/dbraw/zinc/43/58/27/187435827.db2.gz MIVHUZAYWGBNRV-JTQLQIEISA-N 0 0 223.272 1.835 10 0 BDAERN Cc1cc(N[C@@H]2CCCNC2=O)ccc1N ZINC000050397367 187436166 /nfs/dbraw/zinc/43/61/66/187436166.db2.gz MDQBJXURCLCLCZ-LLVKDONJSA-N 0 0 219.288 1.268 10 0 BDAERN CC(C)OCn1cc(Br)c(N)n1 ZINC000306151808 538042563 /nfs/dbraw/zinc/04/25/63/538042563.db2.gz AAZMMBPJNKQPOR-UHFFFAOYSA-N 0 0 234.097 1.610 10 0 BDAERN CC(C)[C@@H]1C[C@H]2C[C@H](C(=O)[O-])CC[N@@H+]2C1 ZINC000725254115 538042614 /nfs/dbraw/zinc/04/26/14/538042614.db2.gz JCNOGUXMQVWWHA-GMTAPVOTSA-N 0 0 211.305 1.828 10 0 BDAERN Cc1nc(C)c(F)c(NC[C@H]2CCSC2)n1 ZINC000335602311 179915724 /nfs/dbraw/zinc/91/57/24/179915724.db2.gz OLCWXNIILKJFMT-SECBINFHSA-N 0 0 241.335 1.819 10 0 BDAERN Cc1nc(C)c(F)c(N[C@@H](C)[C@H](C)CO)n1 ZINC000336736742 179915761 /nfs/dbraw/zinc/91/57/61/179915761.db2.gz IZWBTCAXFCKBLJ-RQJHMYQMSA-N 0 0 227.283 1.083 10 0 BDAERN C[C@@H]1CN(c2csc(C=O)c2)C[C@H]1O ZINC000307431836 538046617 /nfs/dbraw/zinc/04/66/17/538046617.db2.gz LWSZKZTVCFUNSK-GMSGAONNSA-N 0 0 211.286 1.378 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1CCSC1 ZINC000324451104 323234481 /nfs/dbraw/zinc/23/44/81/323234481.db2.gz GEBGQRSQCBAIOW-BDAKNGLRSA-N 0 0 231.361 1.263 10 0 BDAERN CCOC(=O)C[C@@]1(C)CNc2cccc(N)c21 ZINC000217023505 350030389 /nfs/dbraw/zinc/03/03/89/350030389.db2.gz VFDLUXIAOSMHMW-ZDUSSCGKSA-N 0 0 234.299 1.905 10 0 BDAERN C[C@@H]1CSCCN(CC(F)(F)CN)C1 ZINC000306740328 538044017 /nfs/dbraw/zinc/04/40/17/538044017.db2.gz BYVTUDZVPNOUOY-QMMMGPOBSA-N 0 0 224.320 1.265 10 0 BDAERN CCC[C@@H]1C[C@H]2CC[C@@H](C(=O)[O-])C[N@@H+]2C1 ZINC000725254212 538044038 /nfs/dbraw/zinc/04/40/38/538044038.db2.gz UWTPMSPMBFDFKH-GMTAPVOTSA-N 0 0 211.305 1.972 10 0 BDAERN CCC1(CNC(=O)N[C@H]2CCO[C@H]2C)CC1 ZINC000131403928 191012088 /nfs/dbraw/zinc/01/20/88/191012088.db2.gz QSJZVKYMYCIJEL-UWVGGRQHSA-N 0 0 226.320 1.653 10 0 BDAERN Nc1cccc([C@H](N)C(F)(F)F)c1N ZINC000072194657 191004490 /nfs/dbraw/zinc/00/44/90/191004490.db2.gz HTQQLQIZRHXXRK-ZETCQYMHSA-N 0 0 205.183 1.413 10 0 BDAERN CC(=O)Oc1nc(Br)cs1 ZINC000072192172 191004605 /nfs/dbraw/zinc/00/46/05/191004605.db2.gz QWVJSVYLOLNVHD-UHFFFAOYSA-N 0 0 222.063 1.831 10 0 BDAERN COC(=O)C/C(=C\CC(C)C)C(=O)OC ZINC000218085824 350081936 /nfs/dbraw/zinc/08/19/36/350081936.db2.gz XITVIDBCUWETGQ-RMKNXTFCSA-N 0 0 214.261 1.695 10 0 BDAERN Cc1nn(C)cc1[C@@H]1NCC[C@@H](C)S1 ZINC000128693813 350047875 /nfs/dbraw/zinc/04/78/75/350047875.db2.gz IWDOWRNDJXGDKP-GMSGAONNSA-N 0 0 211.334 1.842 10 0 BDAERN Cc1nn(C)cc1[C@@H]1NCC[C@H](C)S1 ZINC000128693433 350047988 /nfs/dbraw/zinc/04/79/88/350047988.db2.gz IWDOWRNDJXGDKP-OIBJUYFYSA-N 0 0 211.334 1.842 10 0 BDAERN Cc1nc(CNc2ccncn2)cs1 ZINC000041011100 179976931 /nfs/dbraw/zinc/97/69/31/179976931.db2.gz NLKDMSBSCANFRW-UHFFFAOYSA-N 0 0 206.274 1.854 10 0 BDAERN C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCCCC1 ZINC000149087474 350056824 /nfs/dbraw/zinc/05/68/24/350056824.db2.gz TVCFPQIDVAAYDG-IONNQARKSA-N 0 0 227.260 1.359 10 0 BDAERN CN(C)C(=O)NCCC[C@@H]1CCCC[C@@H]1O ZINC000129636989 191009179 /nfs/dbraw/zinc/00/91/79/191009179.db2.gz WTUGXZFRUILLQF-QWRGUYRKSA-N 0 0 228.336 1.589 10 0 BDAERN CCCCn1nc(C(=O)OC)c(C2CC2)c1N ZINC000725254691 538048506 /nfs/dbraw/zinc/04/85/06/538048506.db2.gz QQSFIOZSQLVKCK-UHFFFAOYSA-N 0 0 237.303 1.929 10 0 BDAERN Cc1nc(NC(=O)C(F)(F)F)sc1N ZINC000074372857 180005989 /nfs/dbraw/zinc/00/59/89/180005989.db2.gz SWJROZLCRPEDMR-UHFFFAOYSA-N 0 0 225.195 1.535 10 0 BDAERN Cc1nc(N[C@@H]2CCC(=O)N[C@H]2C)sc1C ZINC000335603085 180022808 /nfs/dbraw/zinc/02/28/08/180022808.db2.gz PCASLRHPECUZEB-IONNQARKSA-N 0 0 239.344 1.839 10 0 BDAERN Cc1[nH]c(=NN)sc1-c1cccnc1 ZINC000057493950 180023196 /nfs/dbraw/zinc/02/31/96/180023196.db2.gz SFMZAUMSNGTNSD-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN N[C@@H](CNC(=O)OCc1ccccc1)C(F)F ZINC000218621451 350098031 /nfs/dbraw/zinc/09/80/31/350098031.db2.gz HJSXLAKLBBKZNB-VIFPVBQESA-N 0 0 244.241 1.505 10 0 BDAERN C[C@H](O)C=CC=CC#CC#CC#Cc1cc[nH]n1 ZINC000038976987 350114078 /nfs/dbraw/zinc/11/40/78/350114078.db2.gz YRWCXUYPTUQZNJ-XPYRXQASSA-N 0 0 236.274 1.261 10 0 BDAERN Cc1nc([C@@H](N)c2c(F)cccc2F)no1 ZINC000036762282 180039658 /nfs/dbraw/zinc/03/96/58/180039658.db2.gz KAAASRNAGZSCOW-VIFPVBQESA-N 0 0 225.198 1.704 10 0 BDAERN Cc1nc([C@H]2CN(C)CCN2)sc1C ZINC000076187821 180056446 /nfs/dbraw/zinc/05/64/46/180056446.db2.gz DHHGMEBQSALZCN-SECBINFHSA-N 0 0 211.334 1.336 10 0 BDAERN Cc1nc2c(nccc2C(=O)N[C@H]2C[C@H]2C)[nH]1 ZINC000333297587 180062412 /nfs/dbraw/zinc/06/24/12/180062412.db2.gz SHQWBBFKDOLKEJ-MUWHJKNJSA-N 0 0 230.271 1.405 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)NC[C@]1(C)CCCO1 ZINC000132217756 191027847 /nfs/dbraw/zinc/02/78/47/191027847.db2.gz UWRDAXYROSYAIZ-UMNHJUIQSA-N 0 0 242.319 1.032 10 0 BDAERN C[NH2+][C@H](C)C(=O)N1CCC2(C1)CCCCC2 ZINC000304453754 350160208 /nfs/dbraw/zinc/16/02/08/350160208.db2.gz YFFZUYMJPBVPOM-LLVKDONJSA-N 0 0 224.348 1.777 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)[C@@]1(C)CCCO1 ZINC000133446305 191040616 /nfs/dbraw/zinc/04/06/16/191040616.db2.gz XLRNUVDMSPWRJQ-JOYOIKCWSA-N 0 0 229.320 1.079 10 0 BDAERN CC[C@@H]1CCC(O)=C(C(=O)[C@H](C)OC)C1 ZINC000725256841 538059179 /nfs/dbraw/zinc/05/91/79/538059179.db2.gz AESQUGXTQXPINE-AEJSXWLSSA-N 0 0 212.289 1.986 10 0 BDAERN Nc1cccnc1N[C@@H]1CCCSC1 ZINC000220643955 350180788 /nfs/dbraw/zinc/18/07/88/350180788.db2.gz RNOKBPCPIYQBJE-MRVPVSSYSA-N 0 0 209.318 1.971 10 0 BDAERN Cc1ncc(CNc2c(N)c(C)nn2C)s1 ZINC000040997445 180159523 /nfs/dbraw/zinc/15/95/23/180159523.db2.gz GNTREQLJPFMIFJ-UHFFFAOYSA-N 0 0 237.332 1.688 10 0 BDAERN Cc1ncc(N)cc1C(=O)NC(C)(C)C ZINC000038094784 180163378 /nfs/dbraw/zinc/16/33/78/180163378.db2.gz LJFJHXAYBPCERC-UHFFFAOYSA-N 0 0 207.277 1.501 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)CC1CC1 ZINC000038095293 180163403 /nfs/dbraw/zinc/16/34/03/180163403.db2.gz VNWKOKKUZHKTKE-UHFFFAOYSA-N 0 0 219.288 1.454 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCC[C@H]1C ZINC000038095290 180163513 /nfs/dbraw/zinc/16/35/13/180163513.db2.gz WWKUCXIUQBTPBO-MRVPVSSYSA-N 0 0 219.288 1.597 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H]1CCC[C@H]1C ZINC000071205220 180163920 /nfs/dbraw/zinc/16/39/20/180163920.db2.gz OYTCINCLYROPOO-PRHODGIISA-N 0 0 233.315 1.891 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCCCC1 ZINC000038094820 180164104 /nfs/dbraw/zinc/16/41/04/180164104.db2.gz VXBMLVULRTUVJX-UHFFFAOYSA-N 0 0 219.288 1.598 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@H]1CC1(C)C ZINC000045115102 180164260 /nfs/dbraw/zinc/16/42/60/180164260.db2.gz DOKZSXOYXRSYRM-JTQLQIEISA-N 0 0 219.288 1.501 10 0 BDAERN CC[C@@H](C)[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257755 538067958 /nfs/dbraw/zinc/06/79/58/538067958.db2.gz VTXGBAKCXYQDBT-RKDXNWHRSA-N 0 0 248.334 1.868 10 0 BDAERN Cc1ncccc1C(=O)N1[C@H](C)COC[C@@H]1C ZINC000130647307 180212370 /nfs/dbraw/zinc/21/23/70/180212370.db2.gz CTQYTEMDKSMVSG-AOOOYVTPSA-N 0 0 234.299 1.639 10 0 BDAERN Cc1cccc([C@H]2C[S@@](=O)CCN2)c1 ZINC000070627496 350231075 /nfs/dbraw/zinc/23/10/75/350231075.db2.gz GTBKHYGYEYBMHC-BXUZGUMPSA-N 0 0 209.314 1.388 10 0 BDAERN C[C@H](C(=O)C1CCC1)C(=O)[C@@H]1CCOC1 ZINC000725258427 538075147 /nfs/dbraw/zinc/07/51/47/538075147.db2.gz YHUXBQAUZZLJMY-PSASIEDQSA-N 0 0 210.273 1.597 10 0 BDAERN O=c1ccn(-c2ccc3c[nH]nc3c2)cc1O ZINC000222932629 350256378 /nfs/dbraw/zinc/25/63/78/350256378.db2.gz YLHJZZHFNVHZLU-UHFFFAOYSA-N 0 0 227.223 1.419 10 0 BDAERN C[C@H]1OC(C)(C)O[C@H]1C(=O)NCc1ccccc1 ZINC000222910318 350256033 /nfs/dbraw/zinc/25/60/33/350256033.db2.gz LUYIETYSMAAUHK-ZYHUDNBSSA-N 0 0 249.310 1.843 10 0 BDAERN Cc1nccn1[C@H](C)C(=O)Nc1cccc(N)c1 ZINC000022213445 180272478 /nfs/dbraw/zinc/27/24/78/180272478.db2.gz KSNDEXTUYJMVMG-SECBINFHSA-N 0 0 244.298 1.973 10 0 BDAERN CCC[N@@H+]1CCc2[nH]c(=O)cc(C(=O)[O-])c2C1 ZINC000725260852 538084222 /nfs/dbraw/zinc/08/42/22/538084222.db2.gz XYSXRKJRLMMCNJ-UHFFFAOYSA-N 0 0 236.271 1.254 10 0 BDAERN Cc1cc(S(N)(=O)=O)ccc1OC(F)F ZINC000725261246 538085839 /nfs/dbraw/zinc/08/58/39/538085839.db2.gz YUFREVJHVKINMS-UHFFFAOYSA-N 0 0 237.227 1.244 10 0 BDAERN CC(C)(Cl)C1CCS(=O)(=O)CC1 ZINC000725261432 538086531 /nfs/dbraw/zinc/08/65/31/538086531.db2.gz MSOHGMSEECVEDV-UHFFFAOYSA-N 0 0 210.726 1.829 10 0 BDAERN Cc1nccn1C[C@@H](O)c1ccc(N)cc1 ZINC000051324784 180265236 /nfs/dbraw/zinc/26/52/36/180265236.db2.gz XPBZUUCSYLSVFH-GFCCVEGCSA-N 0 0 217.272 1.507 10 0 BDAERN COC(=O)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C ZINC000107260110 350276418 /nfs/dbraw/zinc/27/64/18/350276418.db2.gz CHBKHXNHCHJSAP-YUMQZZPRSA-N 0 0 247.266 1.507 10 0 BDAERN Cc1nccn1C[C@H]1CCCN1C(=O)C1CC1 ZINC000177139003 180270044 /nfs/dbraw/zinc/27/00/44/180270044.db2.gz GESGRVLFWSJHBD-GFCCVEGCSA-N 0 0 233.315 1.593 10 0 BDAERN Cc1nccn1[C@@H](C)C(=O)NC(C)(C)C ZINC000104293045 180271931 /nfs/dbraw/zinc/27/19/31/180271931.db2.gz DEMDJUMVYMAZHE-QMMMGPOBSA-N 0 0 209.293 1.667 10 0 BDAERN Cc1ncn(CC[C@H]([NH2+]C2CC2)C(=O)[O-])c1C ZINC000062538624 180288025 /nfs/dbraw/zinc/28/80/25/180288025.db2.gz JLESHZOVVXNLAF-NSHDSACASA-N 0 0 237.303 1.095 10 0 BDAERN Cn1ccnc1Cn1cc(Br)cn1 ZINC000038074837 350305163 /nfs/dbraw/zinc/30/51/63/350305163.db2.gz LJOZHUJTVFVCQA-UHFFFAOYSA-N 0 0 241.092 1.427 10 0 BDAERN O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CCC[C@H]21 ZINC000606401392 350325791 /nfs/dbraw/zinc/32/57/91/350325791.db2.gz RNLTXRIACPRRRY-BXKDBHETSA-N 0 0 245.326 1.913 10 0 BDAERN O=C(c1ccc(=O)[nH]c1)N1C[C@@H]2CCC[C@H]21 ZINC000606402130 350326093 /nfs/dbraw/zinc/32/60/93/350326093.db2.gz NRIHUNIVRRCEHD-VHSXEESVSA-N 0 0 218.256 1.412 10 0 BDAERN CC[C@H]1CCCN1c1n[nH]c(=S)n1C ZINC000037914888 350291118 /nfs/dbraw/zinc/29/11/18/350291118.db2.gz QAJCSKFTJWTDKY-ZETCQYMHSA-N 0 0 212.322 1.856 10 0 BDAERN CCOC(=O)C(F)(F)c1cnc(Cl)cn1 ZINC000225068735 350349721 /nfs/dbraw/zinc/34/97/21/350349721.db2.gz PGTRFFXFJGOKJS-UHFFFAOYSA-N 0 0 236.605 1.785 10 0 BDAERN Cc1nn(C)c(N(C)C2CCCC2)c1N ZINC000036749290 180351150 /nfs/dbraw/zinc/35/11/50/180351150.db2.gz OYMCYHVMEFPZMG-UHFFFAOYSA-N 0 0 208.309 1.690 10 0 BDAERN Cc1nn(C)c(N(C)[C@H]2CCSC2)c1N ZINC000036749321 180354090 /nfs/dbraw/zinc/35/40/90/180354090.db2.gz FXPOKMYLXWEWNQ-QMMMGPOBSA-N 0 0 226.349 1.252 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@@H]2CCO)c1N ZINC000036748940 180355315 /nfs/dbraw/zinc/35/53/15/180355315.db2.gz WQUBACPRRNCWCS-SNVBAGLBSA-N 0 0 238.335 1.052 10 0 BDAERN Cc1nn(C)c(N2[C@@H]3CC[C@H]2CC(O)C3)c1C=O ZINC000104282445 180356585 /nfs/dbraw/zinc/35/65/85/180356585.db2.gz HDHXXFFYWYGPOJ-ZACCUICWSA-N 0 0 249.314 1.033 10 0 BDAERN Cc1nn(C)c(N2C[C@@H](C)C[C@H](C)C2)c1N ZINC000036748938 180356989 /nfs/dbraw/zinc/35/69/89/180356989.db2.gz CZGGTHURNWSLAH-IUCAKERBSA-N 0 0 222.336 1.793 10 0 BDAERN Nc1nccnc1N[C@@H]1CCCSC1 ZINC000226260051 350411965 /nfs/dbraw/zinc/41/19/65/350411965.db2.gz GGEYBDSNVCJULL-SSDOTTSWSA-N 0 0 210.306 1.366 10 0 BDAERN Cc1nn(C)c(C)c1C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000020315675 180337687 /nfs/dbraw/zinc/33/76/87/180337687.db2.gz ZZZWSBJVMAQWMC-NSHDSACASA-N 0 0 237.303 1.086 10 0 BDAERN Cc1nn(C)c(SC2CCOCC2)c1N ZINC000062053859 180361831 /nfs/dbraw/zinc/36/18/31/180361831.db2.gz DKAHIZGFRGLRPP-UHFFFAOYSA-N 0 0 227.333 1.582 10 0 BDAERN Cc1nn(C)c2ncc(C(=O)N[C@H]3C[C@H]3C)cc12 ZINC000171057318 180363934 /nfs/dbraw/zinc/36/39/34/180363934.db2.gz YUPVPIHXTKQUTI-HQJQHLMTSA-N 0 0 244.298 1.415 10 0 BDAERN CC(C)(C)[C@@H]1C(=O)NC(=N)N1C(C)(C)C ZINC000034590635 350471941 /nfs/dbraw/zinc/47/19/41/350471941.db2.gz NWCACLFKBUHJGS-ZETCQYMHSA-N 0 0 211.309 1.566 10 0 BDAERN CCCN1c2ccccc2[C@H](O)CS1(=O)=O ZINC000409422530 350474400 /nfs/dbraw/zinc/47/44/00/350474400.db2.gz HXHRAGYVQUAXOF-LLVKDONJSA-N 0 0 241.312 1.280 10 0 BDAERN COCCn1nc(-c2cccs2)cc1CO ZINC000409443857 350483350 /nfs/dbraw/zinc/48/33/50/350483350.db2.gz VMYITDKTZQSGFD-UHFFFAOYSA-N 0 0 238.312 1.750 10 0 BDAERN OCc1cc(C(F)(F)F)nn1CCF ZINC000409443108 350483382 /nfs/dbraw/zinc/48/33/82/350483382.db2.gz HDEUQKUDTJQDOH-UHFFFAOYSA-N 0 0 212.146 1.364 10 0 BDAERN O=C(c1ccc(Cl)o1)N1CC[C@H](CCO)C1 ZINC000162958550 350484668 /nfs/dbraw/zinc/48/46/68/350484668.db2.gz IBVORKQSBVZGNB-MRVPVSSYSA-N 0 0 243.690 1.778 10 0 BDAERN Cc1nn([C@@H](C)c2cnn(C)c2)c(N)c1Cl ZINC000044500821 180392006 /nfs/dbraw/zinc/39/20/06/180392006.db2.gz QUGWRBBXXMWNCP-ZETCQYMHSA-N 0 0 239.710 1.770 10 0 BDAERN CCCc1c(N)n(C2CC2)nc1C(=O)OCC ZINC000725265705 538093924 /nfs/dbraw/zinc/09/39/24/538093924.db2.gz VHQDNGUKNRZAQC-UHFFFAOYSA-N 0 0 237.303 1.929 10 0 BDAERN Cc1nn([C@H]2CCC[C@@H]2O)c(N)c1Cl ZINC000054599388 180393547 /nfs/dbraw/zinc/39/35/47/180393547.db2.gz HWIXBHNBEIASPB-BQBZGAKWSA-N 0 0 215.684 1.513 10 0 BDAERN COC(=O)N1CCO[C@H](c2ccnnc2)CC1 ZINC000616593149 350513702 /nfs/dbraw/zinc/51/37/02/350513702.db2.gz JEFVBEPTRGLOHB-JTQLQIEISA-N 0 0 237.259 1.006 10 0 BDAERN Cc1nn(CC(=O)OC(C)C)c(C)c1N ZINC000040539204 180386204 /nfs/dbraw/zinc/38/62/04/180386204.db2.gz MUMZLXGBPWYXJA-UHFFFAOYSA-N 0 0 211.265 1.034 10 0 BDAERN CC(C)c1nsc(NC[C@H](C)[S@@](C)=O)n1 ZINC000159879746 350496155 /nfs/dbraw/zinc/49/61/55/350496155.db2.gz YHVACQRDPRWFJC-ZIDLFYJRSA-N 0 0 247.389 1.840 10 0 BDAERN Cc1nnc(-n2ncc3c2CCC[C@@H]3O)s1 ZINC000072415758 180396794 /nfs/dbraw/zinc/39/67/94/180396794.db2.gz SMSIREUYGLYVAJ-VIFPVBQESA-N 0 0 236.300 1.402 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000725266528 538095250 /nfs/dbraw/zinc/09/52/50/538095250.db2.gz JIVWDVGCOQQYHX-IWSPIJDZSA-N 0 0 235.287 1.885 10 0 BDAERN Nc1ccc(Cl)nc1N1CCSCC1 ZINC000228439151 350541481 /nfs/dbraw/zinc/54/14/81/350541481.db2.gz AFHTXXKBIPLMHL-UHFFFAOYSA-N 0 0 229.736 1.870 10 0 BDAERN Cc1nnc(NC[C@@H](O)c2ccncc2)s1 ZINC000128575719 180433997 /nfs/dbraw/zinc/43/39/97/180433997.db2.gz IKMZVFZHOBFSTC-SECBINFHSA-N 0 0 236.300 1.387 10 0 BDAERN OCc1cccn2c(Br)cnc12 ZINC000089202191 187453670 /nfs/dbraw/zinc/45/36/70/187453670.db2.gz UWALRROTOZSRTI-UHFFFAOYSA-N 0 0 227.061 1.589 10 0 BDAERN Cc1nnc(N[C@H]2CCCn3ncnc32)s1 ZINC000267732543 180437169 /nfs/dbraw/zinc/43/71/69/180437169.db2.gz DJBUGHHJOKLTMY-ZETCQYMHSA-N 0 0 236.304 1.385 10 0 BDAERN CC(=O)Nc1cc(C(C)=O)nc(C(C)=O)c1 ZINC000095766419 187455938 /nfs/dbraw/zinc/45/59/38/187455938.db2.gz DLCZMOPHZUQQLF-UHFFFAOYSA-N 0 0 220.228 1.445 10 0 BDAERN CNC(=O)c1ccc(N)c(NC[C@H]2CCOC2)c1 ZINC000103967000 187460100 /nfs/dbraw/zinc/46/01/00/187460100.db2.gz VRGUAVIPKLOGMT-SECBINFHSA-N 0 0 249.314 1.077 10 0 BDAERN Cc1ccnc(Cn2ccc(N)n2)c1F ZINC000098181315 187458179 /nfs/dbraw/zinc/45/81/79/187458179.db2.gz MXKHYCINIFRWOM-UHFFFAOYSA-N 0 0 206.224 1.356 10 0 BDAERN CC(C)N1CCOCC[C@H]1c1cc[nH]n1 ZINC000616597694 350653567 /nfs/dbraw/zinc/65/35/67/350653567.db2.gz INJTZDMIGMPNGY-NSHDSACASA-N 0 0 209.293 1.582 10 0 BDAERN COC[C@H](C)C(=O)N(C)[C@@H](C)c1cccnc1 ZINC000103387687 187460254 /nfs/dbraw/zinc/46/02/54/187460254.db2.gz UOJJGKFXPMZVEZ-QWRGUYRKSA-N 0 0 236.315 1.884 10 0 BDAERN Cc1cc(C)n(-c2ccc(F)cc2C(N)=O)n1 ZINC000104301614 187460858 /nfs/dbraw/zinc/46/08/58/187460858.db2.gz LVJMHMZQZUATBH-UHFFFAOYSA-N 0 0 233.246 1.727 10 0 BDAERN O[C@@H]1Cc2ccccc2N[C@H]1[C@@H]1CCCOC1 ZINC000725267421 538098497 /nfs/dbraw/zinc/09/84/97/538098497.db2.gz GEQJOWPQQIDVDU-BNOWGMLFSA-N 0 0 233.311 1.811 10 0 BDAERN C[C@H]1CCC[C@@H](CN2CCC(=O)C2=O)C1 ZINC000235678111 350722410 /nfs/dbraw/zinc/72/24/10/350722410.db2.gz FWZDHSBDEUKFCM-VHSXEESVSA-N 0 0 209.289 1.614 10 0 BDAERN Nc1cnc(C(F)(F)F)cc1OC1COC1 ZINC000236346043 350734582 /nfs/dbraw/zinc/73/45/82/350734582.db2.gz PYGGYHSFBZMVPW-UHFFFAOYSA-N 0 0 234.177 1.460 10 0 BDAERN OCCN1CCOCC[C@H]1c1ccccc1F ZINC000616599337 350742566 /nfs/dbraw/zinc/74/25/66/350742566.db2.gz ZEXDNVXKESKDLA-ZDUSSCGKSA-N 0 0 239.290 1.581 10 0 BDAERN NC(=O)c1c(Cl)cncc1C(F)(F)F ZINC000306671216 350816852 /nfs/dbraw/zinc/81/68/52/350816852.db2.gz FYJSEBBAUJAIKY-UHFFFAOYSA-N 0 0 224.569 1.853 10 0 BDAERN CC(=O)Nc1cccc([C@@H]2COCCN2C)c1 ZINC000616600968 350781207 /nfs/dbraw/zinc/78/12/07/350781207.db2.gz KIWLYJCFQAOUTL-ZDUSSCGKSA-N 0 0 234.299 1.648 10 0 BDAERN CN1CCOC[C@H]1c1ccccc1CO ZINC000616601494 350782399 /nfs/dbraw/zinc/78/23/99/350782399.db2.gz NDSRGXKGXBDRRB-LBPRGKRZSA-N 0 0 207.273 1.182 10 0 BDAERN NC(=O)N1CCC[C@@H](OC(F)(F)F)CC1 ZINC000616601526 350782491 /nfs/dbraw/zinc/78/24/91/350782491.db2.gz MCYLTJHBGORQCX-ZCFIWIBFSA-N 0 0 226.198 1.456 10 0 BDAERN CC(=O)N1CCOC[C@@H]1c1cccc(N)c1 ZINC000616601743 350786422 /nfs/dbraw/zinc/78/64/22/350786422.db2.gz OSSIZPIQWANNGX-GFCCVEGCSA-N 0 0 220.272 1.189 10 0 BDAERN CC(=O)Nc1ccccc1[C@H]1CN(C)CCO1 ZINC000616601732 350786442 /nfs/dbraw/zinc/78/64/42/350786442.db2.gz GHANMRWJERGMLK-CYBMUJFWSA-N 0 0 234.299 1.648 10 0 BDAERN CC(=O)N1CCC[C@H]1c1cccc(N)n1 ZINC000616610107 350807526 /nfs/dbraw/zinc/80/75/26/350807526.db2.gz NFMVQNOEZNBSPG-JTQLQIEISA-N 0 0 205.261 1.347 10 0 BDAERN CCOC(=O)N1CC[C@H](n2cccn2)C1 ZINC000616610211 350808407 /nfs/dbraw/zinc/80/84/07/350808407.db2.gz KYTISTMKZAVSGU-VIFPVBQESA-N 0 0 209.249 1.286 10 0 BDAERN CC(=O)N1CC[C@H](c2ccccc2C(N)=O)C1 ZINC000616611445 350809223 /nfs/dbraw/zinc/80/92/23/350809223.db2.gz DMBIUEFXQVUXHD-JTQLQIEISA-N 0 0 232.283 1.121 10 0 BDAERN CC(=O)N1CC[C@H](c2cccc(C(N)=O)c2)C1 ZINC000616611246 350810627 /nfs/dbraw/zinc/81/06/27/350810627.db2.gz BNLSPOKFOJRACX-LBPRGKRZSA-N 0 0 232.283 1.121 10 0 BDAERN NC(=S)NCc1coc(Br)c1 ZINC000306677311 350831102 /nfs/dbraw/zinc/83/11/02/350831102.db2.gz YMHJREJEBRCNKL-UHFFFAOYSA-N 0 0 235.106 1.375 10 0 BDAERN O=C([O-])c1cccc([C@H]2CCCC[N@H+]2CCO)c1 ZINC000616614527 350834857 /nfs/dbraw/zinc/83/48/57/350834857.db2.gz ULVRWPSWVFZTJG-CYBMUJFWSA-N 0 0 249.310 1.904 10 0 BDAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1[C@H]1CCSC1 ZINC000306681373 350838211 /nfs/dbraw/zinc/83/82/11/350838211.db2.gz NXMMEOBCXGSCMP-UTLUCORTSA-N 0 0 229.345 1.677 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1cccc(N)n1 ZINC000616615661 350848858 /nfs/dbraw/zinc/84/88/58/350848858.db2.gz FRBJHSASVJEPPZ-VIFPVBQESA-N 0 0 220.276 1.270 10 0 BDAERN CSC(C)(C)C(=O)c1cccnc1N ZINC000306701686 350850991 /nfs/dbraw/zinc/85/09/91/350850991.db2.gz HALIYMMLGVFTOR-UHFFFAOYSA-N 0 0 210.302 1.988 10 0 BDAERN CCOC(=O)N1CCCC[C@H]1c1nc[nH]n1 ZINC000616615837 350851321 /nfs/dbraw/zinc/85/13/21/350851321.db2.gz UYGNNGLPXFQAJE-QMMMGPOBSA-N 0 0 224.264 1.488 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccc(CO)cc1 ZINC000616616022 350853248 /nfs/dbraw/zinc/85/32/48/350853248.db2.gz LUDWTOXUQYXQRX-LBPRGKRZSA-N 0 0 234.299 1.785 10 0 BDAERN Nc1n[nH]c(Cc2ccccc2Cl)n1 ZINC000003723279 350855105 /nfs/dbraw/zinc/85/51/05/350855105.db2.gz KPVCYYIFDMVTRV-UHFFFAOYSA-N 0 0 208.652 1.631 10 0 BDAERN C[C@@H](O)[C@H](O)Cc1ccc(Br)o1 ZINC000306676352 350828501 /nfs/dbraw/zinc/82/85/01/350828501.db2.gz VXHQKVATELYSKR-IYSWYEEDSA-N 0 0 235.077 1.326 10 0 BDAERN FC1(F)CCN(c2ncns2)CC1 ZINC000306731340 350899316 /nfs/dbraw/zinc/89/93/16/350899316.db2.gz QPZXYRKOMDTGRH-UHFFFAOYSA-N 0 0 205.233 1.774 10 0 BDAERN CC[C@H](C)[C@]1(O)CCC[C@H]1S(C)(=O)=O ZINC000252619180 350912995 /nfs/dbraw/zinc/91/29/95/350912995.db2.gz QGBADEJSSCUURW-IVZWLZJFSA-N 0 0 220.334 1.361 10 0 BDAERN CN(C(=O)[C@@H]1C[C@H]2C[C@H]2C1)[C@@H]1CCCC[C@H]1O ZINC000252928200 350917128 /nfs/dbraw/zinc/91/71/28/350917128.db2.gz QJGYNULSBVWMNZ-NZEXEKPDSA-N 0 0 237.343 1.794 10 0 BDAERN CCOC(=O)N1CCC(c2c[nH]cn2)CC1 ZINC000616618998 350925753 /nfs/dbraw/zinc/92/57/53/350925753.db2.gz CTLQBWNAICEGMT-UHFFFAOYSA-N 0 0 223.276 1.746 10 0 BDAERN NC(=O)c1ccc(C2CCN(C(N)=O)CC2)cc1 ZINC000616619235 350926883 /nfs/dbraw/zinc/92/68/83/350926883.db2.gz DAMDQYQQTPGAGL-UHFFFAOYSA-N 0 0 247.298 1.044 10 0 BDAERN CC[C@@H]1CC[C@@H](C)N1S(=O)(=O)N(C)C ZINC000306722986 350891165 /nfs/dbraw/zinc/89/11/65/350891165.db2.gz GEJXZEZJDFGVND-RKDXNWHRSA-N 0 0 220.338 1.056 10 0 BDAERN C[C@H]1CC[C@H]1[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000306724179 350892754 /nfs/dbraw/zinc/89/27/54/350892754.db2.gz IHBCLGRKVAMTTL-VHSXEESVSA-N 0 0 211.305 1.972 10 0 BDAERN COc1nc(C(=O)[C@@]2(C)CCCO2)cs1 ZINC000306725330 350894540 /nfs/dbraw/zinc/89/45/40/350894540.db2.gz KFUOGWORBFIEQG-SNVBAGLBSA-N 0 0 227.285 1.904 10 0 BDAERN CN1CC[C@H](c2nnc(Br)s2)C1 ZINC000306726192 350895942 /nfs/dbraw/zinc/89/59/42/350895942.db2.gz YSFHEWGGIRIPGX-YFKPBYRVSA-N 0 0 248.149 1.720 10 0 BDAERN O=C1CCN(OCc2cccs2)C(=O)N1 ZINC000003627363 187473758 /nfs/dbraw/zinc/47/37/58/187473758.db2.gz IUQCBRABJZCMDD-UHFFFAOYSA-N 0 0 226.257 1.962 10 0 BDAERN C[C@@H](Nc1ccnc(Cl)c1)[C@H](C)O ZINC000306758025 350971955 /nfs/dbraw/zinc/97/19/55/350971955.db2.gz NZHMUAJXUAIJKU-RQJHMYQMSA-N 0 0 200.669 1.916 10 0 BDAERN COc1cccc2c1C[C@H](O)[C@@H]([C@H]1CCOC1)N2 ZINC000725268090 538099807 /nfs/dbraw/zinc/09/98/07/538099807.db2.gz JLYBIPRGCDOACH-DUFXMDAXSA-N 0 0 249.310 1.429 10 0 BDAERN C[C@]1(O)CCC[C@@H]1[C@@H]1CSCC1=O ZINC000306760973 350985255 /nfs/dbraw/zinc/98/52/55/350985255.db2.gz YSQCHWSIYZTKOD-XKSSXDPKSA-N 0 0 200.303 1.470 10 0 BDAERN CC(=O)N1CCC(c2ccccc2C(N)=O)CC1 ZINC000616621172 350985733 /nfs/dbraw/zinc/98/57/33/350985733.db2.gz YXBOGDKYPPTOJO-UHFFFAOYSA-N 0 0 246.310 1.511 10 0 BDAERN Cc1nc([C@@H](O)c2cn(C)cn2)cs1 ZINC000306763817 350994431 /nfs/dbraw/zinc/99/44/31/350994431.db2.gz GMLPPMAREKOUIW-VIFPVBQESA-N 0 0 209.274 1.267 10 0 BDAERN Cc1ncc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)o1 ZINC000398021978 351000567 /nfs/dbraw/zinc/00/05/67/351000567.db2.gz VVPZXPAMNJZPFS-ILWJIGKKSA-N 0 0 220.272 1.645 10 0 BDAERN Cc1ncc(C(=O)[C@H]2CO[C@H](C)C2)n1C ZINC000306769231 351001994 /nfs/dbraw/zinc/00/19/94/351001994.db2.gz BBJAKRAQOFKWGJ-VXNVDRBHSA-N 0 0 208.261 1.336 10 0 BDAERN CC(=O)N1CCC[C@@H](c2cccc(N)n2)C1 ZINC000616620784 350944953 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/nfs/dbraw/zinc/12/30/79/384123079.db2.gz YMJMGFYPFVVVDT-UHFFFAOYSA-N 0 0 214.652 1.602 10 0 BDAERN COC(=O)C(C)(C)CO[C@@H]1CCCCO1 ZINC000116863503 384157536 /nfs/dbraw/zinc/15/75/36/384157536.db2.gz SULLSHBLURKNMG-SECBINFHSA-N 0 0 216.277 1.729 10 0 BDAERN CO[C@H]1CN(C(=O)OC(C)C)CC[C@@H]1C ZINC000230235396 259646755 /nfs/dbraw/zinc/64/67/55/259646755.db2.gz SROLZEHRDVXWKA-UWVGGRQHSA-N 0 0 215.293 1.888 10 0 BDAERN O=c1oc2ccccc2c(=O)n1-c1ccccc1 ZINC000006582774 384158896 /nfs/dbraw/zinc/15/88/96/384158896.db2.gz AIPDYRUQGNTLLE-UHFFFAOYSA-N 0 0 239.230 1.944 10 0 BDAERN CC(=O)Nc1ccc2c(n1)c(C)nn2C ZINC000040818100 384165461 /nfs/dbraw/zinc/16/54/61/384165461.db2.gz KRCDXOGFGKKAEI-UHFFFAOYSA-N 0 0 204.233 1.235 10 0 BDAERN O[C@@H](C1CCOCC1)C(F)(F)Cl ZINC000156651824 384184787 /nfs/dbraw/zinc/18/47/87/384184787.db2.gz ZGAKHWWVJGTCND-LURJTMIESA-N 0 0 200.612 1.606 10 0 BDAERN Cc1cnn(CCNC(=O)c2ccco2)c1 ZINC000117812485 384181218 /nfs/dbraw/zinc/18/12/18/384181218.db2.gz 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384274423 /nfs/dbraw/zinc/27/44/23/384274423.db2.gz GIMLOOVJEKULKQ-QWRGUYRKSA-N 0 0 211.305 1.454 10 0 BDAERN Cc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)c(C)c1 ZINC000093883879 384276722 /nfs/dbraw/zinc/27/67/22/384276722.db2.gz JPIJQOGYYJCKBL-CHWSQXEVSA-N 0 0 246.310 1.133 10 0 BDAERN CO[C@]1(C(=O)NCCC(C)(C)C)CCOC1 ZINC000352525862 384305675 /nfs/dbraw/zinc/30/56/75/384305675.db2.gz YLMGBTAXHCRNCP-GFCCVEGCSA-N 0 0 229.320 1.344 10 0 BDAERN CO[C@]1(C(=O)NCC2CCCC2)CCOC1 ZINC000352475400 384297810 /nfs/dbraw/zinc/29/78/10/384297810.db2.gz NYVQHXDMONZNOL-GFCCVEGCSA-N 0 0 227.304 1.098 10 0 BDAERN C[C@H]1OCC[C@@H]1NC(=O)c1cc(F)ccc1O ZINC000134265707 384343745 /nfs/dbraw/zinc/34/37/45/384343745.db2.gz PKMQOLMYUWHOGQ-XCBNKYQSSA-N 0 0 239.246 1.439 10 0 BDAERN C[C@H]1OCC[C@@H]1NC(=O)c1cccs1 ZINC000134272012 384343903 /nfs/dbraw/zinc/34/39/03/384343903.db2.gz NHLIMKCHQWFYFM-SFYZADRCSA-N 0 0 211.286 1.655 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)c1ccc2[nH]cnc2c1 ZINC000134269341 384344048 /nfs/dbraw/zinc/34/40/48/384344048.db2.gz HAILOFVJKFWZDK-PSASIEDQSA-N 0 0 245.282 1.470 10 0 BDAERN COCCn1cc(NC(=O)N[C@@H]2C[C@@H]2C)cn1 ZINC000075958281 384346932 /nfs/dbraw/zinc/34/69/32/384346932.db2.gz DZJOAZXEURAHAM-WCBMZHEXSA-N 0 0 238.291 1.059 10 0 BDAERN COCCc1nc(C)c([C@@H](C)O)s1 ZINC000044594189 384347330 /nfs/dbraw/zinc/34/73/30/384347330.db2.gz GYXVNLMCQTXZJT-SSDOTTSWSA-N 0 0 201.291 1.694 10 0 BDAERN CCN(C)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000127194400 384348206 /nfs/dbraw/zinc/34/82/06/384348206.db2.gz WTSJQIZPCYDECV-WDEREUQCSA-N 0 0 226.320 1.702 10 0 BDAERN C[NH2+][C@H](CCO)c1nccc2ccccc21 ZINC000095075691 384351339 /nfs/dbraw/zinc/35/13/39/384351339.db2.gz LONLQNROOHFAMN-GFCCVEGCSA-N 0 0 216.284 1.878 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)NOCc1ccccc1 ZINC000075980233 384351807 /nfs/dbraw/zinc/35/18/07/384351807.db2.gz YNJPKSVEMLRPFT-KOLCDFICSA-N 0 0 220.272 1.826 10 0 BDAERN O=C([O-])[C@H]1CC[C@]2(CC[N@@H+](C3CC3)C2)C1 ZINC000095077899 384355357 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384873686 /nfs/dbraw/zinc/87/36/86/384873686.db2.gz NXABLTZCYOARGE-ZETCQYMHSA-N 0 0 213.306 1.381 10 0 BDAERN CCCCCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000310176392 384873864 /nfs/dbraw/zinc/87/38/64/384873864.db2.gz VGFYAHFGAFJSNE-NWDGAFQWSA-N 0 0 243.347 1.565 10 0 BDAERN CC[C@H]1C[C@H]1Nc1nnc(Cl)cc1C(N)=O ZINC000301453213 384876024 /nfs/dbraw/zinc/87/60/24/384876024.db2.gz AVYZDXLBOVPWEL-CAHLUQPWSA-N 0 0 240.694 1.439 10 0 BDAERN C[C@@H]1Cc2nc(N)[nH]c(=O)c2-c2ccccc21 ZINC000013832429 384877238 /nfs/dbraw/zinc/87/72/38/384877238.db2.gz HJJJDQRODGIFQB-SSDOTTSWSA-N 0 0 227.267 1.679 10 0 BDAERN CSC[C@H](C)C(=O)N1CCC[C@H]1CCCO ZINC000300764603 384884306 /nfs/dbraw/zinc/88/43/06/384884306.db2.gz QAJPIQLDFHVOIL-QWRGUYRKSA-N 0 0 245.388 1.749 10 0 BDAERN COC(=O)CCn1cc(C)c(=O)c2ccccc21 ZINC000072237101 384841471 /nfs/dbraw/zinc/84/14/71/384841471.db2.gz HEQAMRVGZJOBIC-UHFFFAOYSA-N 0 0 245.278 1.873 10 0 BDAERN OC(COCCCF)COCCCF ZINC000072265683 384888356 /nfs/dbraw/zinc/88/83/56/384888356.db2.gz 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384985199 /nfs/dbraw/zinc/98/51/99/384985199.db2.gz FXFSVEKXOGHRJR-UHFFFAOYSA-N 0 0 218.098 1.884 10 0 BDAERN Cc1cncc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000302234321 384986752 /nfs/dbraw/zinc/98/67/52/384986752.db2.gz UCPVWTPRVMOCIS-NXEZZACHSA-N 0 0 207.277 1.764 10 0 BDAERN CN(C)c1nccnc1NCCC(C)(C)O ZINC000302432721 384992521 /nfs/dbraw/zinc/99/25/21/384992521.db2.gz LDOAYLHBNZWBJM-UHFFFAOYSA-N 0 0 224.308 1.116 10 0 BDAERN Cc1n[nH]cc1CNC(=O)[C@@H]1CCCO[C@H]1C ZINC000188075865 385010365 /nfs/dbraw/zinc/01/03/65/385010365.db2.gz OCKMZFBUHRLFCW-GXSJLCMTSA-N 0 0 237.303 1.149 10 0 BDAERN O=C1CCN(Cc2ccc(F)cc2)C(=O)C1 ZINC000086475972 385018762 /nfs/dbraw/zinc/01/87/62/385018762.db2.gz IBNBLUFYMBEZCU-UHFFFAOYSA-N 0 0 221.231 1.517 10 0 BDAERN O=C1CCN(Cc2cccs2)C(=O)C1 ZINC000086476012 385020469 /nfs/dbraw/zinc/02/04/69/385020469.db2.gz VESZOOIDVSVROO-UHFFFAOYSA-N 0 0 209.270 1.440 10 0 BDAERN Cc1cnn(CCNc2cncc(C)n2)c1 ZINC000302080734 384963061 /nfs/dbraw/zinc/96/30/61/384963061.db2.gz 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COc1ccc(CC(=O)N(C)OC)cc1C ZINC000215662529 385322261 /nfs/dbraw/zinc/32/22/61/385322261.db2.gz BMZSZZBHKIJZEK-UHFFFAOYSA-N 0 0 223.272 1.566 10 0 BDAERN C[C@@H]1CCC[C@H]1NC(=O)NC[C@@H](O)C(C)(C)C ZINC000407975741 385267427 /nfs/dbraw/zinc/26/74/27/385267427.db2.gz RDUXAVOABKXWPW-GMTAPVOTSA-N 0 0 242.363 1.881 10 0 BDAERN CCCCNC(=O)[C@@H]1Cc2ccccc2N1 ZINC000034544167 385284736 /nfs/dbraw/zinc/28/47/36/385284736.db2.gz GVVNLXQMGCIZHZ-LBPRGKRZSA-N 0 0 218.300 1.940 10 0 BDAERN CC(C)[C@@H]1CCO[C@@H]1C(=O)N1CCCCO1 ZINC000648365665 385348264 /nfs/dbraw/zinc/34/82/64/385348264.db2.gz SJJOSQPLIXGSIH-QWRGUYRKSA-N 0 0 227.304 1.602 10 0 BDAERN Cc1ccc(Nc2ncc(N)c(=O)[nH]2)s1 ZINC000165100940 385348696 /nfs/dbraw/zinc/34/86/96/385348696.db2.gz HGMKGLFCDHPONB-UHFFFAOYSA-N 0 0 222.273 1.466 10 0 BDAERN Cc1ccc(C)c(C(=O)N2CCO[C@H](CO)C2)c1 ZINC000168327027 385361833 /nfs/dbraw/zinc/36/18/33/385361833.db2.gz LNUUQVWBZOJPNI-LBPRGKRZSA-N 0 0 249.310 1.137 10 0 BDAERN Cc1cc(C)cc(C(=O)N2CCO[C@@H](CO)C2)c1 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C[C@@H]1C[C@@H]([NH2+]Cc2cc(C(=O)[O-])no2)[C@H](C)O1 ZINC000384684368 971951699 /nfs/dbraw/zinc/95/16/99/971951699.db2.gz FFAGQVGLBDPMSZ-BKPPORCPSA-N 0 0 240.259 1.028 10 0 BDAERN Cc1cnccc1C[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000384839991 971961249 /nfs/dbraw/zinc/96/12/49/971961249.db2.gz IGAVNZWAFAAESV-ZYHUDNBSSA-N 0 0 234.299 1.543 10 0 BDAERN C[C@H](c1ccc(C(=O)[O-])o1)[N@H+](C)CCCCO ZINC000384998458 971975104 /nfs/dbraw/zinc/97/51/04/971975104.db2.gz IDSBFLJFOUUZQB-SECBINFHSA-N 0 0 241.287 1.743 10 0 BDAERN CC(C)C[C@@H]1C[C@H]1[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000385370736 971997414 /nfs/dbraw/zinc/99/74/14/971997414.db2.gz KSTVQBVAUBMEJD-PSASIEDQSA-N 0 0 238.287 1.897 10 0 BDAERN CC(C)[C@H]([NH2+]Cc1cnsc1)C(=O)[O-] ZINC000687225372 954614789 /nfs/dbraw/zinc/61/47/89/954614789.db2.gz STYQOOUPMOJLBS-QMMMGPOBSA-N 0 0 214.290 1.342 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCOC1CCC1 ZINC000689014030 954638493 /nfs/dbraw/zinc/63/84/93/954638493.db2.gz BYLZBWFTFGGHDY-GHMZBOCLSA-N 0 0 241.331 1.741 10 0 BDAERN CC(C)[C@H](O)C[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000692601055 954705097 /nfs/dbraw/zinc/70/50/97/954705097.db2.gz QJYPXXCYVGFYNS-SNVBAGLBSA-N 0 0 231.336 1.436 10 0 BDAERN CC(C)n1ccnc1C[NH2+]CCC(=O)[O-] ZINC000692871356 954711739 /nfs/dbraw/zinc/71/17/39/954711739.db2.gz NWNHJJYFBBRTIJ-UHFFFAOYSA-N 0 0 211.265 1.028 10 0 BDAERN CO[C@H](C[NH2+]C[C@@H](C)C(=O)[O-])C1CCCC1 ZINC000692929697 954713234 /nfs/dbraw/zinc/71/32/34/954713234.db2.gz IPFKDHFCWVQQDG-MWLCHTKSSA-N 0 0 229.320 1.502 10 0 BDAERN C[N@H+](CCC(=O)[O-])C[C@H]1C[C@@H]2[C@H](C1)C2(F)F ZINC000693326880 954730824 /nfs/dbraw/zinc/73/08/24/954730824.db2.gz SSMGHVGTTZQLMZ-AYMMMOKOSA-N 0 0 233.258 1.684 10 0 BDAERN C[C@@H]1CC[N@H+](C[C@H](O)C(C)(C)C)C[C@H]1C(=O)[O-] ZINC000693489285 954760583 /nfs/dbraw/zinc/76/05/83/954760583.db2.gz LSLVPADQHYXOPW-MXWKQRLJSA-N 0 0 243.347 1.436 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCC(=O)[C@H](C)C1 ZINC000695082639 954804692 /nfs/dbraw/zinc/80/46/92/954804692.db2.gz IDFMIXIGFQAADP-ZJUUUORDSA-N 0 0 227.304 1.397 10 0 BDAERN COC1(C)CC[NH+]([C@H](CC(C)C)C(=O)[O-])CC1 ZINC000695129078 954806470 /nfs/dbraw/zinc/80/64/70/954806470.db2.gz UAWALRONHVEHEY-LLVKDONJSA-N 0 0 243.347 1.987 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@@H+]1C[C@H](O)C(C)(C)C1 ZINC000695142006 954808307 /nfs/dbraw/zinc/80/83/07/954808307.db2.gz FVAVLCUJJOTBEO-ZJUUUORDSA-N 0 0 229.320 1.188 10 0 BDAERN C[C@@H]([NH2+]CCC(=O)[O-])c1ccc(Cl)cn1 ZINC000695212584 954808705 /nfs/dbraw/zinc/80/87/05/954808705.db2.gz TVFNVSXTOVSOQY-SSDOTTSWSA-N 0 0 228.679 1.860 10 0 BDAERN Cc1nccnc1C[N@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000699792996 954858699 /nfs/dbraw/zinc/85/86/99/954858699.db2.gz HEUXGKWTDIMQGJ-ONGXEEELSA-N 0 0 249.314 1.328 10 0 BDAERN C[C@H](C[NH2+][C@@H]1CC[C@@H]2CCC[C@H]12)C(=O)[O-] ZINC000707882692 954975111 /nfs/dbraw/zinc/97/51/11/954975111.db2.gz VKPGHJUTLREJEK-VPOLOUISSA-N 0 0 211.305 1.875 10 0 BDAERN CC[C@@H](C[N@H+](CC)[C@@H](C)C(=O)[O-])OC ZINC000707911077 954979256 /nfs/dbraw/zinc/97/92/56/954979256.db2.gz CDQPTFXZACDGEE-IUCAKERBSA-N 0 0 203.282 1.206 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708902496 955005974 /nfs/dbraw/zinc/00/59/74/955005974.db2.gz RZIHRDLWGUTCOF-NXEZZACHSA-N 0 0 229.320 1.597 10 0 BDAERN O=C([O-])C1C[NH+](Cc2cnc3ccccc3n2)C1 ZINC000710001996 955014053 /nfs/dbraw/zinc/01/40/53/955014053.db2.gz BFPUDODRZOBIPU-UHFFFAOYSA-N 0 0 243.266 1.146 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CCCC[C@H](COC)C1 ZINC000711256871 955036335 /nfs/dbraw/zinc/03/63/35/955036335.db2.gz POZZLLISZNDHIF-WDEREUQCSA-N 0 0 229.320 1.598 10 0 BDAERN COc1nscc1C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000712921257 955069364 /nfs/dbraw/zinc/06/93/64/955069364.db2.gz HBTIOZAVGGODSK-SSDOTTSWSA-N 0 0 242.300 1.058 10 0 BDAERN C[C@@]1(C(=O)[O-])CC[N@H+](Cc2cnc3n2CCC3)C1 ZINC000719120630 955163938 /nfs/dbraw/zinc/16/39/38/955163938.db2.gz ABBUYVVGAWLNJL-CYBMUJFWSA-N 0 0 249.314 1.126 10 0 BDAERN Cc1nc(C)c(C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)[nH]1 ZINC000724780025 955210962 /nfs/dbraw/zinc/21/09/62/955210962.db2.gz PGUDUDNKUAEODV-SNVBAGLBSA-N 0 0 237.303 1.323 10 0 BDAERN CC[C@@H]([NH2+][C@@H]1CC12CCOCC2)C(=O)[O-] ZINC000387226485 972111873 /nfs/dbraw/zinc/11/18/73/972111873.db2.gz HUSRQMUWJFUALY-RKDXNWHRSA-N 0 0 213.277 1.008 10 0 BDAERN CCCC[C@@H]([NH2+][C@H]1CC12CCOCC2)C(=O)[O-] ZINC000387229412 972111955 /nfs/dbraw/zinc/11/19/55/972111955.db2.gz IECXJQWVYDGOFE-MNOVXSKESA-N 0 0 241.331 1.789 10 0 BDAERN C[C@@H]1C[N@H+](Cc2ccccc2C(=O)[O-])C[C@H]1O ZINC000387882240 972146191 /nfs/dbraw/zinc/14/61/91/972146191.db2.gz PJWRUTODEPHBTJ-BXKDBHETSA-N 0 0 235.283 1.197 10 0 BDAERN CO[C@@H](C)C[N@H+](C)CC1(CC(=O)[O-])CC1 ZINC000389591687 972233960 /nfs/dbraw/zinc/23/39/60/972233960.db2.gz MFJFUJNDDOBYTQ-VIFPVBQESA-N 0 0 215.293 1.208 10 0 BDAERN CC(C)(C)[C@@H]1C[N@H+](CCC(=O)[O-])CCO1 ZINC000389884762 972254212 /nfs/dbraw/zinc/25/42/12/972254212.db2.gz QQYRWXMOUHVHEY-VIFPVBQESA-N 0 0 215.293 1.208 10 0 BDAERN CC[C@@H]([NH2+]CCCC(C)(F)F)C(=O)[O-] ZINC000390089974 972264144 /nfs/dbraw/zinc/26/41/44/972264144.db2.gz INMVWKHDBIVXCP-SSDOTTSWSA-N 0 0 209.236 1.875 10 0 BDAERN C/C(=C/C[N@@H+]1CCC[C@@](C)(O)CC1)C(=O)[O-] ZINC000390174632 972268356 /nfs/dbraw/zinc/26/83/56/972268356.db2.gz OCILACOGTBVIPF-GFSSTFBJSA-N 0 0 227.304 1.254 10 0 BDAERN O=C([O-])CCC[N@@H+]1CCC[C@H]1c1cc[nH]n1 ZINC000390372962 972278802 /nfs/dbraw/zinc/27/88/02/972278802.db2.gz WLEQYILRDHAGNJ-JTQLQIEISA-N 0 0 223.276 1.411 10 0 BDAERN CC[C@](COC)([NH2+]CCCCF)C(=O)[O-] ZINC000392828389 972530079 /nfs/dbraw/zinc/53/00/79/972530079.db2.gz YSIXAZWTWCYEFZ-SNVBAGLBSA-N 0 0 221.272 1.206 10 0 BDAERN CCC[C@@]1([NH2+]CCC(=O)[O-])CCOC1 ZINC000378833959 968065726 /nfs/dbraw/zinc/06/57/26/968065726.db2.gz UGRHOYWKGFOUHL-SNVBAGLBSA-N 0 0 201.266 1.010 10 0 BDAERN CSC1(C[NH+]2CC(C(=O)[O-])C2)CCC1 ZINC000379483598 968069766 /nfs/dbraw/zinc/06/97/66/968069766.db2.gz GAIVRNVCLSJCOJ-UHFFFAOYSA-N 0 0 215.318 1.289 10 0 BDAERN CC[C@H](C)[C@H](C[NH2+][C@@H](C)CC(=O)[O-])OC ZINC000381805934 968094145 /nfs/dbraw/zinc/09/41/45/968094145.db2.gz QYOAHAOYZWGOCO-GUBZILKMSA-N 0 0 217.309 1.500 10 0 BDAERN COC1(CC[N@H+]([C@@H](C)C(=O)[O-])C2CC2)CCC1 ZINC000382953957 968102493 /nfs/dbraw/zinc/10/24/93/968102493.db2.gz MHSCDEIEUGVFLK-JTQLQIEISA-N 0 0 241.331 1.883 10 0 BDAERN C[C@H](C(=O)[O-])[N@H+](C/C=C/Cl)C1CC1 ZINC000383179188 968108969 /nfs/dbraw/zinc/10/89/69/968108969.db2.gz RFGAMENQYIPRPU-AJCRVFRXSA-N 0 0 203.669 1.676 10 0 BDAERN C[C@@H](O)[C@@H](C)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000387350622 968145266 /nfs/dbraw/zinc/14/52/66/968145266.db2.gz VGGMFFXSFUWIQD-RKDXNWHRSA-N 0 0 223.272 1.244 10 0 BDAERN CC(C)[C@H]([NH2+]C[C@@H](O)C(C)(C)C)C(=O)[O-] ZINC000389435640 968165303 /nfs/dbraw/zinc/16/53/03/968165303.db2.gz CFADAAGPNUIPQL-BDAKNGLRSA-N 0 0 217.309 1.092 10 0 BDAERN Cc1nnc(C[NH2+]CCC(C)(C)C(=O)[O-])s1 ZINC000391812170 968193551 /nfs/dbraw/zinc/19/35/51/968193551.db2.gz PHKQCCNTGMSSPR-UHFFFAOYSA-N 0 0 243.332 1.437 10 0 BDAERN Cc1nccn1CC[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000394868786 968219053 /nfs/dbraw/zinc/21/90/53/968219053.db2.gz KNZFUPOXQUHVJK-SECBINFHSA-N 0 0 237.303 1.129 10 0 BDAERN CC[C@H](C[N@@H+]1CCC[C@H](CC(=O)[O-])C1)OC ZINC000395109264 968221301 /nfs/dbraw/zinc/22/13/01/968221301.db2.gz RWRNCEDBBFAYCW-GHMZBOCLSA-N 0 0 229.320 1.598 10 0 BDAERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1Cc1cncn1C ZINC000397092431 968245917 /nfs/dbraw/zinc/24/59/17/968245917.db2.gz LLTLCJJGQZBVRG-UWVGGRQHSA-N 0 0 237.303 1.105 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCC1(O)CCC1 ZINC000397107887 968248633 /nfs/dbraw/zinc/24/86/33/968248633.db2.gz QMWBZJDJRXZHEZ-GHMZBOCLSA-N 0 0 241.331 1.477 10 0 BDAERN C[N@@H+]1CC[C@@H](CSCCC(=O)[O-])C1 ZINC000691383617 968907127 /nfs/dbraw/zinc/90/71/27/968907127.db2.gz DVJZBKWSUJXPTD-MRVPVSSYSA-N 0 0 203.307 1.146 10 0 BDAERN CC[C@H](C(=O)[O-])[N@H+](C)Cc1ccc(F)cn1 ZINC000703407263 968998299 /nfs/dbraw/zinc/99/82/99/968998299.db2.gz KJSWSNBSBDOJES-SNVBAGLBSA-N 0 0 226.251 1.516 10 0 BDAERN CC1(O)CCC([NH2+]CCCC(=O)[O-])CC1 ZINC000702997218 968998707 /nfs/dbraw/zinc/99/87/07/968998707.db2.gz PHVNYUVGMPZXCE-UHFFFAOYSA-N 0 0 215.293 1.134 10 0 BDAERN C[C@H]([NH2+]Cc1ccc(C(=O)[O-])cc1)C1(CO)CC1 ZINC000710178236 969043348 /nfs/dbraw/zinc/04/33/48/969043348.db2.gz SLJUFLZZRVXJBZ-JTQLQIEISA-N 0 0 249.310 1.635 10 0 BDAERN CC[C@H]([NH2+]CCC(=O)[O-])[C@@H]1CCCOC1 ZINC000723750179 969123367 /nfs/dbraw/zinc/12/33/67/969123367.db2.gz ULVUNEACMVLZAX-ZJUUUORDSA-N 0 0 215.293 1.256 10 0 BDAERN CO[C@H]1CCC[C@@H]([NH2+][C@@H](C)C(=O)[O-])CC1 ZINC000718821360 969100615 /nfs/dbraw/zinc/10/06/15/969100615.db2.gz CWTNWMGWXMEUPZ-AEJSXWLSSA-N 0 0 215.293 1.397 10 0 BDAERN O=C([O-])CC[NH2+][C@H](C1CC1)[C@@H]1CCCOC1 ZINC000723770714 969123405 /nfs/dbraw/zinc/12/34/05/969123405.db2.gz SHTAMUPVBICHDX-ZYHUDNBSSA-N 0 0 227.304 1.256 10 0 BDAERN 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LFHVLQQQJPSFFO-SFYZADRCSA-N 0 0 235.274 1.978 10 0 BDAERN CO[C@H](C)C[N@@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC000715763593 977781253 /nfs/dbraw/zinc/78/12/53/977781253.db2.gz BDPKRXGETKXJCN-NQBHXWOUSA-N 0 0 241.331 1.598 10 0 BDAERN CCC[C@@H]([NH2+][C@H]1CCc2cccnc21)C(=O)[O-] ZINC000716183294 977812941 /nfs/dbraw/zinc/81/29/41/977812941.db2.gz ULKNXMLSJYGLSK-WDEREUQCSA-N 0 0 234.299 1.912 10 0 BDAERN CC(C)CC[C@H](C)[NH2+]C[C@H]1CCO[C@H]1C(=O)[O-] ZINC000716195242 977816143 /nfs/dbraw/zinc/81/61/43/977816143.db2.gz DUECPVJTYZHDQJ-QJPTWQEYSA-N 0 0 243.347 1.890 10 0 BDAERN CC(C)(CC(=O)[O-])[NH2+]C[C@@H]1CC(C)(C)CO1 ZINC000717326498 977892903 /nfs/dbraw/zinc/89/29/03/977892903.db2.gz IQIHELWOXIWHFX-VIFPVBQESA-N 0 0 229.320 1.644 10 0 BDAERN O=C([O-])c1cc(C[NH2+]C/C=C/CO)cs1 ZINC000717476671 977901394 /nfs/dbraw/zinc/90/13/94/977901394.db2.gz OJQXPYXWFREZKY-OWOJBTEDSA-N 0 0 227.285 1.084 10 0 BDAERN O=C([O-])c1ccc(C[NH2+][C@@H](CO)C2CCC2)o1 ZINC000717643752 977905387 /nfs/dbraw/zinc/90/53/87/977905387.db2.gz WPUXYGWZLTVFNL-JTQLQIEISA-N 0 0 239.271 1.228 10 0 BDAERN C[C@](O)(C[NH2+]C1(C2CCC2)CCC1)C(=O)[O-] ZINC000717884108 977923672 /nfs/dbraw/zinc/92/36/72/977923672.db2.gz PCYJKIODGPLVAJ-NSHDSACASA-N 0 0 227.304 1.134 10 0 BDAERN Cc1coc(C[N@H+]2CC[C@@H](C(=O)[O-])[C@@H]2C)c1 ZINC000718055113 977936451 /nfs/dbraw/zinc/93/64/51/977936451.db2.gz ZWRSKUOCIONVPW-GXSJLCMTSA-N 0 0 223.272 1.883 10 0 BDAERN Cc1coc(C[NH2+]C[C@H]2CCO[C@H]2C(=O)[O-])c1 ZINC000718071678 977940515 /nfs/dbraw/zinc/94/05/15/977940515.db2.gz GYYXKGKTMCWXKR-MWLCHTKSSA-N 0 0 239.271 1.167 10 0 BDAERN Cc1oc(C(=O)[O-])cc1C[NH2+][C@]12C[C@H]1COC2 ZINC000718098746 977948157 /nfs/dbraw/zinc/94/81/57/977948157.db2.gz NRVSYPHWVBJYPE-CABZTGNLSA-N 0 0 237.255 1.165 10 0 BDAERN Cc1oc(C[NH2+][C@]23C[C@H]2COC3)cc1C(=O)[O-] ZINC000718101911 977949454 /nfs/dbraw/zinc/94/94/54/977949454.db2.gz SVIMAXNFHCCNGQ-UFBFGSQYSA-N 0 0 237.255 1.165 10 0 BDAERN CCC[C@@H](C)[NH2+][C@H](Cc1cncs1)C(=O)[O-] ZINC000719084921 977992446 /nfs/dbraw/zinc/99/24/46/977992446.db2.gz BSEDECJITHYLPV-PSASIEDQSA-N 0 0 242.344 1.917 10 0 BDAERN C[C@H]1[C@H]([NH2+]Cc2ccc(C(=O)[O-])cc2)CCN1C ZINC000719509812 978006440 /nfs/dbraw/zinc/00/64/40/978006440.db2.gz SIXHDBLCNPSVOA-GXFFZTMASA-N 0 0 248.326 1.567 10 0 BDAERN C[C@@H](C(=O)[O-])N1CC[C@H](C[NH3+])c2ccccc21 ZINC000719517652 978008025 /nfs/dbraw/zinc/00/80/25/978008025.db2.gz GBVMSLQTTYTWDP-VHSXEESVSA-N 0 0 234.299 1.412 10 0 BDAERN Cc1conc1C[N@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000720352051 978030135 /nfs/dbraw/zinc/03/01/35/978030135.db2.gz NRMQUCOCPRRMLY-DTWKUNHWSA-N 0 0 224.260 1.278 10 0 BDAERN C[C@H]1C[N@H+](Cc2cncc(C(=O)[O-])c2)C[C@H]1C ZINC000721537689 978116849 /nfs/dbraw/zinc/11/68/49/978116849.db2.gz BTHHWLIRJPVDMP-AOOOYVTPSA-N 0 0 234.299 1.868 10 0 BDAERN C/C(=C\C[N@@H+]1CC[C@@H](C(C)(C)O)C1)C(=O)[O-] ZINC000721816784 978126262 /nfs/dbraw/zinc/12/62/62/978126262.db2.gz LGOXAWMKNOVRFC-WXLQGSQKSA-N 0 0 227.304 1.110 10 0 BDAERN Cc1ncc(C[N@H+]2C[C@@H](C)[C@H](CC(=O)[O-])C2)o1 ZINC000722630805 978154334 /nfs/dbraw/zinc/15/43/34/978154334.db2.gz RUSAYGMIXSTURP-PSASIEDQSA-N 0 0 238.287 1.526 10 0 BDAERN CC[C@@H]1C[C@H]1C[NH2+][C@](CC)(COC)C(=O)[O-] ZINC000723076930 978172280 /nfs/dbraw/zinc/17/22/80/978172280.db2.gz HTTVQWFIAWQURU-JFGNBEQYSA-N 0 0 229.320 1.502 10 0 BDAERN CC1(C)CC(C[NH2+]C[C@@H]2[C@H](C(=O)[O-])C2(F)F)C1 ZINC000723536144 978211523 /nfs/dbraw/zinc/21/15/23/978211523.db2.gz KIBSURFLMSEBEF-RKDXNWHRSA-N 0 0 247.285 1.978 10 0 BDAERN Cc1nc(C)c(C[N@H+]2CC[C@@H](C(=O)[O-])[C@H]2C)o1 ZINC000723631572 978213819 /nfs/dbraw/zinc/21/38/19/978213819.db2.gz AJOCHMIUXJMRJM-PSASIEDQSA-N 0 0 238.287 1.586 10 0 BDAERN Cc1nc(C)c(C[N@@H+](C)C[C@@H](C)C(=O)[O-])[nH]1 ZINC000724785774 978245093 /nfs/dbraw/zinc/24/50/93/978245093.db2.gz OXDOGOWJMKVFNO-SSDOTTSWSA-N 0 0 225.292 1.179 10 0 BDAERN C/C(=C/C[NH2+][C@@H](CCO)C1CCCC1)C(=O)[O-] ZINC000725023467 978251254 /nfs/dbraw/zinc/25/12/54/978251254.db2.gz IVLJPUVEUBHBTO-GYGFLDJKSA-N 0 0 241.331 1.548 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@H]([NH3+])[C@@H](C)CC ZINC000685954326 538899281 /nfs/dbraw/zinc/89/92/81/538899281.db2.gz QYZHAMXRJRYESU-NKWVEPMBSA-N 0 0 226.280 1.027 10 0 BDAERN COc1ccc2c(c1)C[C@@H](O)[C@@H](C(F)F)N2 ZINC000685963744 538910437 /nfs/dbraw/zinc/91/04/37/538910437.db2.gz WKUPUWQKAKVHLC-ZJUUUORDSA-N 0 0 229.226 1.658 10 0 BDAERN CCN(CC(F)(F)CNC)C1CCC1 ZINC000685956984 538901305 /nfs/dbraw/zinc/90/13/05/538901305.db2.gz OPSQUMYSVZAQNW-UHFFFAOYSA-N 0 0 206.280 1.716 10 0 BDAERN [NH3+]CC(F)(F)COCCCC(F)(F)F ZINC000685955899 538901544 /nfs/dbraw/zinc/90/15/44/538901544.db2.gz GVUSSOHNCKVHFB-UHFFFAOYSA-N 0 0 221.169 1.940 10 0 BDAERN CCOC(=O)C(F)(F)CSC1COC1 ZINC000685955934 538901732 /nfs/dbraw/zinc/90/17/32/538901732.db2.gz UMGXHMVAIKFKLB-UHFFFAOYSA-N 0 0 226.244 1.317 10 0 BDAERN C[C@H]1CCC[C@@H]1N(C)CC(F)(F)CN ZINC000685956218 538902124 /nfs/dbraw/zinc/90/21/24/538902124.db2.gz APQCGVLRFSPEDJ-IUCAKERBSA-N 0 0 206.280 1.701 10 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ZINC000685958361 538906155 /nfs/dbraw/zinc/90/61/55/538906155.db2.gz XFYKJTDSDGJNKO-UHFFFAOYSA-N 0 0 206.280 1.717 10 0 BDAERN C[C@@H]1C[C@H]1[C@@H]1CC(=O)NC12CCOCC2 ZINC000685959068 538906311 /nfs/dbraw/zinc/90/63/11/538906311.db2.gz JGQIYCSQTAZPGA-BBBLOLIVSA-N 0 0 209.289 1.328 10 0 BDAERN C[C@H]1CCC[C@]12CC(=O)NC21CCOCC1 ZINC000685959591 538906717 /nfs/dbraw/zinc/90/67/17/538906717.db2.gz PXMKIWVXJPDECH-JQWIXIFHSA-N 0 0 223.316 1.862 10 0 BDAERN CCC[C@@H](CCCNCC(=O)OC)OC ZINC000685961006 538908273 /nfs/dbraw/zinc/90/82/73/538908273.db2.gz LUEWQQIKUKEVEB-JTQLQIEISA-N 0 0 217.309 1.344 10 0 BDAERN CC(=O)[C@H]1[C@@H](CNC(=O)OC(C)(C)C)C1(F)F ZINC000685961736 538908708 /nfs/dbraw/zinc/90/87/08/538908708.db2.gz NPFQRVGEWRZVHE-SFYZADRCSA-N 0 0 249.257 1.981 10 0 BDAERN O=c1[nH]c(=O)n(C2CCC2)cc1C(F)(F)F ZINC000685962781 538909627 /nfs/dbraw/zinc/90/96/27/538909627.db2.gz TWOLDZYHCIYEPL-UHFFFAOYSA-N 0 0 234.177 1.693 10 0 BDAERN O=c1[nH]c(=O)n(C2CC2)cc1C(F)(F)F ZINC000685962708 538909693 /nfs/dbraw/zinc/90/96/93/538909693.db2.gz QJGSTJFYLIOLNF-UHFFFAOYSA-N 0 0 220.150 1.303 10 0 BDAERN Cc1cccc2c1N[C@H](C(F)F)[C@@H](O)C2 ZINC000685963023 538909730 /nfs/dbraw/zinc/90/97/30/538909730.db2.gz DPDDZJBLOUQJHU-WPRPVWTQSA-N 0 0 213.227 1.958 10 0 BDAERN O[C@@H]1Cc2ccccc2N[C@@H]1[C@H]1CCOC1 ZINC000685963566 538910628 /nfs/dbraw/zinc/91/06/28/538910628.db2.gz STGKKGCSQJMJKJ-CYZMBNFOSA-N 0 0 219.284 1.421 10 0 BDAERN CCOC(=O)c1nn(CC)c(N)c1C(F)F ZINC000685952462 538896404 /nfs/dbraw/zinc/89/64/04/538896404.db2.gz LZMAMCYTTSPXIX-UHFFFAOYSA-N 0 0 233.218 1.600 10 0 BDAERN CCOc1ccc2c(c1)OC[C@H]2C(=O)OC ZINC000685952150 538896542 /nfs/dbraw/zinc/89/65/42/538896542.db2.gz XMWPSFIGGBLEIR-SNVBAGLBSA-N 0 0 222.240 1.734 10 0 BDAERN Cn1cc(O[C@H]2CCCCC[C@@H]2O)cn1 ZINC000161301480 538915268 /nfs/dbraw/zinc/91/52/68/538915268.db2.gz SUNJGHCKRUXVAS-QWRGUYRKSA-N 0 0 210.277 1.493 10 0 BDAERN CC(C)(C)NC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000082995095 349443567 /nfs/dbraw/zinc/44/35/67/349443567.db2.gz YNICTBYYTOZWDI-UWVGGRQHSA-N 0 0 228.336 1.635 10 0 BDAERN Cc1cc(C)nc(NC(=O)c2ccccc2N)n1 ZINC000019811809 177942041 /nfs/dbraw/zinc/94/20/41/177942041.db2.gz GFSNYFAXWYKWPZ-UHFFFAOYSA-N 0 0 242.282 1.928 10 0 BDAERN Nc1ccc2c(c1)C[C@@H](O)[C@@H](C1CCC1)N2 ZINC000685963851 538910748 /nfs/dbraw/zinc/91/07/48/538910748.db2.gz YNMKLAJGNGWOJD-CHWSQXEVSA-N 0 0 218.300 1.766 10 0 BDAERN O=C1CCN([C@@H]([C@@H]2CCOC2)C(F)(F)F)C1 ZINC000685965289 538911407 /nfs/dbraw/zinc/91/14/07/538911407.db2.gz YJYFOZPZPGAYLS-APPZFPTMSA-N 0 0 237.221 1.229 10 0 BDAERN C[C@@H]([NH3+])c1nn(C2CCSCC2)cc1[O-] ZINC000685965460 538911851 /nfs/dbraw/zinc/91/18/51/538911851.db2.gz FKWQNGXWJUOZKK-SSDOTTSWSA-N 0 0 227.333 1.677 10 0 BDAERN CC(C)Cn1cc2c(n1)[C@@H](C)NC(=O)O2 ZINC000685965491 538911918 /nfs/dbraw/zinc/91/19/18/538911918.db2.gz GYMSVIBBHIFNNC-SSDOTTSWSA-N 0 0 209.249 1.702 10 0 BDAERN CCCCn1cc2c(n1)[C@@H](C)NC(=O)O2 ZINC000685965590 538912059 /nfs/dbraw/zinc/91/20/59/538912059.db2.gz KUFIOGCMEAXNIA-SSDOTTSWSA-N 0 0 209.249 1.846 10 0 BDAERN COc1cccc2c1N[C@@H](C(F)F)[C@@H](O)C2 ZINC000685963368 538912255 /nfs/dbraw/zinc/91/22/55/538912255.db2.gz MPRSEVLDWZBANR-OIBJUYFYSA-N 0 0 229.226 1.658 10 0 BDAERN CCc1nc(CN2CC[C@H](CCO)C2)cs1 ZINC000161604410 349484670 /nfs/dbraw/zinc/48/46/70/349484670.db2.gz NFQFVOHXHKULNA-SNVBAGLBSA-N 0 0 240.372 1.910 10 0 BDAERN CCc1nnc([C@H](C)N[C@@H]2CCO[C@@H]2C)o1 ZINC000378707623 346811409 /nfs/dbraw/zinc/81/14/09/346811409.db2.gz QVKAPGSEXMLQKY-DJLDLDEBSA-N 0 0 225.292 1.460 10 0 BDAERN CCc1nnc([C@@H](C)N[C@@H]2CCO[C@@H]2C)o1 ZINC000378707624 346811891 /nfs/dbraw/zinc/81/18/91/346811891.db2.gz QVKAPGSEXMLQKY-IWSPIJDZSA-N 0 0 225.292 1.460 10 0 BDAERN Cc1cccc(-c2cc(N)c(=O)[nH]n2)c1 ZINC000258066618 349491348 /nfs/dbraw/zinc/49/13/48/349491348.db2.gz VPWXXSAEHATHLH-UHFFFAOYSA-N 0 0 201.229 1.328 10 0 BDAERN CCC(CC)C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000335472508 168334776 /nfs/dbraw/zinc/33/47/76/168334776.db2.gz HFIWJLKFLDUGBB-GXSJLCMTSA-N 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CC(C)[C@H](C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000246731323 534924184 /nfs/dbraw/zinc/92/41/84/534924184.db2.gz LHDBTAZDONYWEN-HBNTYKKESA-N 0 0 213.321 1.962 10 0 BDAERN OCC1(c2ccccc2Br)COC1 ZINC000040443020 259316531 /nfs/dbraw/zinc/31/65/31/259316531.db2.gz UGCJTWDZTHLHDD-UHFFFAOYSA-N 0 0 243.100 1.709 10 0 BDAERN CC[C@]1(CCc2ccccc2)NC(=O)N(N)C1=O ZINC000222612512 398274101 /nfs/dbraw/zinc/27/41/01/398274101.db2.gz WADIVVLLBPJHGQ-CYBMUJFWSA-N 0 0 247.298 1.194 10 0 BDAERN Cc1[nH]nc(C(=O)N[C@H]2CCC[C@@H](O)C2)c1C ZINC000673909574 488178935 /nfs/dbraw/zinc/17/89/35/488178935.db2.gz VWUJNFYYLFWROS-VHSXEESVSA-N 0 0 237.303 1.060 10 0 BDAERN COC[C@@H](C[C@@H](O)c1cn[nH]c1)C(C)C ZINC000721964435 538961125 /nfs/dbraw/zinc/96/11/25/538961125.db2.gz JHGUFNXXKYQZAU-MWLCHTKSSA-N 0 0 212.293 1.752 10 0 BDAERN COC(=O)c1ncn(-c2ccccc2F)n1 ZINC000223102647 398274452 /nfs/dbraw/zinc/27/44/52/398274452.db2.gz IIWPIGZQBDPSGZ-UHFFFAOYSA-N 0 0 221.191 1.193 10 0 BDAERN 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344332518 /nfs/dbraw/zinc/33/25/18/344332518.db2.gz GYDGKTCDSYQESQ-NTSWFWBYSA-N 0 0 218.709 1.991 10 0 BDAERN Nc1cc(NCC2CCOCC2)sn1 ZINC000236357181 344356821 /nfs/dbraw/zinc/35/68/21/344356821.db2.gz GNTLLQZBWUCRPG-UHFFFAOYSA-N 0 0 213.306 1.564 10 0 BDAERN Cn1nccc1COc1ccc(F)cn1 ZINC000220033845 344307980 /nfs/dbraw/zinc/30/79/80/344307980.db2.gz GEQPYSMSMOEBCR-UHFFFAOYSA-N 0 0 207.208 1.533 10 0 BDAERN CC1(O)CN(Cc2cnc(Cl)cc2Cl)C1 ZINC000166029975 344395395 /nfs/dbraw/zinc/39/53/95/344395395.db2.gz CIHPFUWAEOQCIV-UHFFFAOYSA-N 0 0 247.125 1.955 10 0 BDAERN OCC1(Nc2ccc(Br)cn2)CC1 ZINC000143092402 344399667 /nfs/dbraw/zinc/39/96/67/344399667.db2.gz TUCKWXAXESSIDT-UHFFFAOYSA-N 0 0 243.104 1.781 10 0 BDAERN O=c1[nH]ccnc1CCCc1ccccc1 ZINC000146115217 344404158 /nfs/dbraw/zinc/40/41/58/344404158.db2.gz GQHIYDPAEGEVMP-UHFFFAOYSA-N 0 0 214.268 1.945 10 0 BDAERN CCN1C(=O)C[C@@H](c2ccccc2)C1=O ZINC000100411663 344412654 /nfs/dbraw/zinc/41/26/54/344412654.db2.gz AYABTZPSYFDFGF-JTQLQIEISA-N 0 0 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217.224 1.395 10 0 BDAERN CCOC(=O)Cc1ncc(F)cc1C#N ZINC000396151380 344624229 /nfs/dbraw/zinc/62/42/29/344624229.db2.gz LEBLUFNGKNKJCG-UHFFFAOYSA-N 0 0 208.192 1.198 10 0 BDAERN COC(=O)Cc1cc(C#N)c(C=O)cc1F ZINC000396151906 344624738 /nfs/dbraw/zinc/62/47/38/344624738.db2.gz CGDKRLIVWHGNRT-UHFFFAOYSA-N 0 0 221.187 1.225 10 0 BDAERN COC(=O)Cc1c(Cl)cc(O)cc1C#N ZINC000396152348 344625156 /nfs/dbraw/zinc/62/51/56/344625156.db2.gz RTUBFDKOHOGTNV-UHFFFAOYSA-N 0 0 225.631 1.633 10 0 BDAERN CCOC(=O)Cc1ccnc(F)c1C#N ZINC000396153005 344625191 /nfs/dbraw/zinc/62/51/91/344625191.db2.gz NTLXFWADZFXMMO-UHFFFAOYSA-N 0 0 208.192 1.198 10 0 BDAERN CCOC(=O)Cc1c(F)ccc(C#N)c1F ZINC000396152773 344625211 /nfs/dbraw/zinc/62/52/11/344625211.db2.gz MZJIDHUJQNSAGY-UHFFFAOYSA-N 0 0 225.194 1.942 10 0 BDAERN COC(=O)c1c(C)ccc(C#N)c1[N+](=O)[O-] ZINC000396153299 344625591 /nfs/dbraw/zinc/62/55/91/344625591.db2.gz DVFAHURBEHMVRH-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN COC(=O)Cc1cc(C)c(OC)cc1C#N ZINC000396153769 344626108 /nfs/dbraw/zinc/62/61/08/344626108.db2.gz OKLVQNZUZGZFQY-UHFFFAOYSA-N 0 0 219.240 1.591 10 0 BDAERN COC(=O)c1ccc(C)c(C#N)c1[N+](=O)[O-] ZINC000396154485 344626555 /nfs/dbraw/zinc/62/65/55/344626555.db2.gz GGHOLXDTWZHAMA-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN CCOC(=O)c1cc(C#N)c(F)cc1OC ZINC000396155624 344627313 /nfs/dbraw/zinc/62/73/13/344627313.db2.gz DGHUXJJWQPZTPV-UHFFFAOYSA-N 0 0 223.203 1.883 10 0 BDAERN COC(=O)c1c(C#N)ccc(C)c1CO ZINC000396157122 344628378 /nfs/dbraw/zinc/62/83/78/344628378.db2.gz JYJORAJGDGCILK-UHFFFAOYSA-N 0 0 205.213 1.146 10 0 BDAERN COC(=O)c1cc(C#N)c([N+](=O)[O-])cc1F ZINC000396158030 344629403 /nfs/dbraw/zinc/62/94/03/344629403.db2.gz ZZFZDWZRLBRDSF-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN COC(=O)c1cc(C#N)c([N+](=O)[O-])cc1C ZINC000396168706 344630457 /nfs/dbraw/zinc/63/04/57/344630457.db2.gz YAJBCYKBYTVXJH-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN COC(=O)c1c(Cl)cc(C#N)cc1[N+](=O)[O-] ZINC000396168682 344630554 /nfs/dbraw/zinc/63/05/54/344630554.db2.gz XWAYBBHETSPSQH-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN CO[C@H]1CCC[C@H]1NC(=O)n1ccnc1 ZINC000050376213 344678852 /nfs/dbraw/zinc/67/88/52/344678852.db2.gz ACZUJJKMQZWHPQ-BDAKNGLRSA-N 0 0 209.249 1.008 10 0 BDAERN CCOC(=O)c1ccc(C)c(C#N)c1O ZINC000396160416 344633228 /nfs/dbraw/zinc/63/32/28/344633228.db2.gz YEINUFVHVLWFBI-UHFFFAOYSA-N 0 0 205.213 1.749 10 0 BDAERN COC(=O)c1ccc(OC)c(C)c1C#N ZINC000396161105 344633750 /nfs/dbraw/zinc/63/37/50/344633750.db2.gz YKVXILYTBUUSRL-UHFFFAOYSA-N 0 0 205.213 1.662 10 0 BDAERN COC(=O)Cc1cc(C#N)cc(F)c1C ZINC000396162611 344634700 /nfs/dbraw/zinc/63/47/00/344634700.db2.gz PIWVTGDAOVCNTE-UHFFFAOYSA-N 0 0 207.204 1.721 10 0 BDAERN CCc1c(C#N)cc(C=O)cc1C(=O)OC ZINC000396163157 344634717 /nfs/dbraw/zinc/63/47/17/344634717.db2.gz RCNKOSMPDWNMPY-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCc1cc(C=O)cc(C#N)c1C(=O)OC ZINC000396167248 344636892 /nfs/dbraw/zinc/63/68/92/344636892.db2.gz XUBQXJPRFWMJBX-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN COC(=O)c1c(C#N)cc(C=O)cc1OC ZINC000396168095 344637265 /nfs/dbraw/zinc/63/72/65/344637265.db2.gz ZQRQOJIKZKWWPZ-UHFFFAOYSA-N 0 0 219.196 1.166 10 0 BDAERN COC(=O)C1(c2ccc3oc(=O)[nH]c3c2)CC1 ZINC000116251990 344728633 /nfs/dbraw/zinc/72/86/33/344728633.db2.gz BSOZAUAXZFOQAY-UHFFFAOYSA-N 0 0 233.223 1.326 10 0 BDAERN O[C@@H](Cc1ccncc1)C(F)(F)Cl ZINC000158719947 344730934 /nfs/dbraw/zinc/73/09/34/344730934.db2.gz GRIANDAHKSRCEL-ZETCQYMHSA-N 0 0 207.607 1.817 10 0 BDAERN Nc1cc(C[C@@H](O)C(F)(F)Cl)ccn1 ZINC000158718609 344731202 /nfs/dbraw/zinc/73/12/02/344731202.db2.gz MLVJOSXKJKFVER-ZCFIWIBFSA-N 0 0 222.622 1.399 10 0 BDAERN NN[C@H](c1ccsc1)c1ccccn1 ZINC000166131292 344744123 /nfs/dbraw/zinc/74/41/23/344744123.db2.gz MVXFUJAGNSCURC-SNVBAGLBSA-N 0 0 205.286 1.696 10 0 BDAERN CC(=O)c1cn2cc(Br)ncc2n1 ZINC000217115513 344693879 /nfs/dbraw/zinc/69/38/79/344693879.db2.gz WWPUOJULIHYOFR-UHFFFAOYSA-N 0 0 240.060 1.694 10 0 BDAERN NC(=O)c1ccc(Cl)nc1OC(F)(F)F ZINC000238621514 344698486 /nfs/dbraw/zinc/69/84/86/344698486.db2.gz GMYMGNRTMGXQKM-UHFFFAOYSA-N 0 0 240.568 1.733 10 0 BDAERN NC(=S)c1ccc(OC2CCC2)nc1 ZINC000050520517 344705672 /nfs/dbraw/zinc/70/56/72/344705672.db2.gz BJRDRRINIFULPX-UHFFFAOYSA-N 0 0 208.286 1.647 10 0 BDAERN C[N@@H+]1CCCN(c2ccc(C=O)o2)CC1 ZINC000050544109 344707670 /nfs/dbraw/zinc/70/76/70/344707670.db2.gz UQWFPIBFDAJSML-UHFFFAOYSA-N 0 0 208.261 1.234 10 0 BDAERN Cc1ccc(N)cc1C(=O)N[C@H]1CCCOC1 ZINC000109542815 178706337 /nfs/dbraw/zinc/70/63/37/178706337.db2.gz XBVDEAWWDXIDDC-NSHDSACASA-N 0 0 234.299 1.486 10 0 BDAERN CC[C@H]1COCCN1c1ccc(C=O)o1 ZINC000050544176 344708002 /nfs/dbraw/zinc/70/80/02/344708002.db2.gz AGJBIOXHRSRRCT-VIFPVBQESA-N 0 0 209.245 1.707 10 0 BDAERN CC[C@@H]1COCCN1c1ccc(C=O)o1 ZINC000050544175 344708043 /nfs/dbraw/zinc/70/80/43/344708043.db2.gz AGJBIOXHRSRRCT-SECBINFHSA-N 0 0 209.245 1.707 10 0 BDAERN Cc1nn(CC(N)=S)c(C)c1Cl ZINC000050586748 344715489 /nfs/dbraw/zinc/71/54/89/344715489.db2.gz ZVFIXAPVPLUSDU-UHFFFAOYSA-N 0 0 203.698 1.439 10 0 BDAERN Cc1nn(C[C@H]2CO2)c(C)c1Br ZINC000050593144 344717160 /nfs/dbraw/zinc/71/71/60/344717160.db2.gz OAIOGGXBUSAKTH-ZETCQYMHSA-N 0 0 231.093 1.661 10 0 BDAERN CSc1nc(=NN)[nH]c2sccc21 ZINC000235072560 344763065 /nfs/dbraw/zinc/76/30/65/344763065.db2.gz NNGWVRMTMZMCQR-UHFFFAOYSA-N 0 0 212.303 1.699 10 0 BDAERN Cc1ccc(N)cc1NCCC(=O)N(C)C ZINC000053735515 178709275 /nfs/dbraw/zinc/70/92/75/178709275.db2.gz JARVEXXCSYORNN-UHFFFAOYSA-N 0 0 221.304 1.467 10 0 BDAERN Cc1cc(N)nn1C[C@@H]1CCC(C)(C)O1 ZINC000300818539 537863064 /nfs/dbraw/zinc/86/30/64/537863064.db2.gz AHRIWTPNVODLBY-VIFPVBQESA-N 0 0 209.293 1.731 10 0 BDAERN Cc1cc(N)nn1C[C@H]1CCC(C)(C)O1 ZINC000300818536 537863588 /nfs/dbraw/zinc/86/35/88/537863588.db2.gz AHRIWTPNVODLBY-SECBINFHSA-N 0 0 209.293 1.731 10 0 BDAERN CC(F)(F)C(=O)C=C(O)[C@H]1CCOC1 ZINC000300907004 537868053 /nfs/dbraw/zinc/86/80/53/537868053.db2.gz RCNKVEMXVIDMGZ-LURJTMIESA-N 0 0 206.188 1.206 10 0 BDAERN CSC1(CN2C(=O)C=CC2=O)CCC1 ZINC000235232914 344853010 /nfs/dbraw/zinc/85/30/10/344853010.db2.gz STDCDXFGOJOFCH-UHFFFAOYSA-N 0 0 211.286 1.197 10 0 BDAERN C[C@@H]1CNc2c(Br)cnn2C1 ZINC000235327328 344884029 /nfs/dbraw/zinc/88/40/29/344884029.db2.gz QDSIAZKQKXQTAI-RXMQYKEDSA-N 0 0 216.082 1.707 10 0 BDAERN Cc1ccc(NC[C@@H](C)C(N)=O)c(F)c1 ZINC000037227421 178760406 /nfs/dbraw/zinc/76/04/06/178760406.db2.gz ZLBXSCYQGDDXAJ-MRVPVSSYSA-N 0 0 210.252 1.667 10 0 BDAERN Cn1ccnc1[C@@H](NN)c1ccsc1 ZINC000166362709 344875612 /nfs/dbraw/zinc/87/56/12/344875612.db2.gz WDVBBFWCAYZOIL-QMMMGPOBSA-N 0 0 208.290 1.034 10 0 BDAERN CO[C@H]1CCC[C@H](n2nc(N)cc2C)C1 ZINC000300898524 537868701 /nfs/dbraw/zinc/86/87/01/537868701.db2.gz PTJDSOXABXIUKW-UWVGGRQHSA-N 0 0 209.293 1.904 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1cc(N)c(C(N)=O)s1 ZINC000235302904 344879472 /nfs/dbraw/zinc/87/94/72/344879472.db2.gz BXGOICIGYZBISB-XINAWCOVSA-N 0 0 211.290 1.250 10 0 BDAERN C[C@@H]1CCn2ncc(Br)c2N1 ZINC000235359001 344891972 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BDAERN Cc1nc2n(n1)CCC[C@@H]2NCC1(F)CC1 ZINC000381429387 345857847 /nfs/dbraw/zinc/85/78/47/345857847.db2.gz BCOKAOLROJKMKE-VIFPVBQESA-N 0 0 224.283 1.513 10 0 BDAERN C/C=C/[C@@H](O)[C@@H]1CCN(c2ccccc2)C1=O ZINC000220870481 345862230 /nfs/dbraw/zinc/86/22/30/345862230.db2.gz XJWURNRGBMNCFW-MFNRBIAXSA-N 0 0 231.295 1.977 10 0 BDAERN CS(=O)(=O)OCc1nc(Cl)cs1 ZINC000220838468 345862536 /nfs/dbraw/zinc/86/25/36/345862536.db2.gz PPCBNCYCMLSPSD-UHFFFAOYSA-N 0 0 227.694 1.273 10 0 BDAERN Cn1nnc(-c2ccccc2F)c1C=O ZINC000168895921 345824603 /nfs/dbraw/zinc/82/46/03/345824603.db2.gz HTQSGKPNQZOONI-UHFFFAOYSA-N 0 0 205.192 1.434 10 0 BDAERN O=C1C[C@H](c2cc(F)cc(F)c2F)CN1CO ZINC000034567605 345832060 /nfs/dbraw/zinc/83/20/60/345832060.db2.gz FSRJWMHJEHHEQX-LURJTMIESA-N 0 0 245.200 1.370 10 0 BDAERN O=Cc1ccc(N2CCC(F)(F)C2)nc1 ZINC000306302182 537913853 /nfs/dbraw/zinc/91/38/53/537913853.db2.gz NIRDXGDHWRBQES-UHFFFAOYSA-N 0 0 212.199 1.740 10 0 BDAERN CCC(=O)NCC[C@H]1CCc2ccc(O)c(N)c21 ZINC000034614995 345837875 /nfs/dbraw/zinc/83/78/75/345837875.db2.gz NNRUVTGBJZAPIF-SNVBAGLBSA-N 0 0 248.326 1.921 10 0 BDAERN CCCc1cc(N2CC[C@@H](O)C2)ncn1 ZINC000061707607 345840571 /nfs/dbraw/zinc/84/05/71/345840571.db2.gz YKOLSSVUXSGOEE-SNVBAGLBSA-N 0 0 207.277 1.000 10 0 BDAERN C[C@]1(Cc2cccnc2N)CCC(=O)C1 ZINC000166844014 345868184 /nfs/dbraw/zinc/86/81/84/345868184.db2.gz GBEDITXWBTXNDY-GFCCVEGCSA-N 0 0 204.273 1.966 10 0 BDAERN Cc1cnc([C@@H](C)Nc2cc(C#N)cnn2)o1 ZINC000396879626 349939829 /nfs/dbraw/zinc/93/98/29/349939829.db2.gz BJDNBSVRBFCOJS-MRVPVSSYSA-N 0 0 229.243 1.240 10 0 BDAERN CCOC(=O)[C@@H]1Cc2ccc(C=O)cc2C1 ZINC000142940521 345880237 /nfs/dbraw/zinc/88/02/37/345880237.db2.gz JLPVJJPVFYOYKG-GFCCVEGCSA-N 0 0 218.252 1.777 10 0 BDAERN O=Cc1cn(Cc2ccccc2Cl)nn1 ZINC000085271913 345929185 /nfs/dbraw/zinc/92/91/85/345929185.db2.gz AFJYQRANDOAAGD-UHFFFAOYSA-N 0 0 221.647 1.792 10 0 BDAERN Cc1ccc(C(=O)N2CC=CCN2)c(O)c1 ZINC000628222212 345960080 /nfs/dbraw/zinc/96/00/80/345960080.db2.gz 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BDAERN COc1ncc(Br)cc1CC=O ZINC000146505917 345973155 /nfs/dbraw/zinc/97/31/55/345973155.db2.gz HYMCBNAWKGSANW-UHFFFAOYSA-N 0 0 230.061 1.594 10 0 BDAERN CN1C[C@@H](CNC(=O)C2CCCCC2)CC1=O ZINC000074862889 345995590 /nfs/dbraw/zinc/99/55/90/345995590.db2.gz GKZHVVCSMSDRJK-SNVBAGLBSA-N 0 0 238.331 1.161 10 0 BDAERN O=C1C[C@H](c2cc(F)cc(F)c2)CN1CO ZINC000147036350 345996146 /nfs/dbraw/zinc/99/61/46/345996146.db2.gz KLFHCASQANMFOL-QMMMGPOBSA-N 0 0 227.210 1.231 10 0 BDAERN CC(=O)N(OCCCc1ccccc1)C(C)=O ZINC000095811602 346075744 /nfs/dbraw/zinc/07/57/44/346075744.db2.gz PIRCXHODVKUQOW-UHFFFAOYSA-N 0 0 235.283 1.946 10 0 BDAERN Cc1cc(C(=O)N2CC=CCN2)sc1C ZINC000628226289 346172868 /nfs/dbraw/zinc/17/28/68/346172868.db2.gz IEYLLRLARYATDB-UHFFFAOYSA-N 0 0 222.313 1.882 10 0 BDAERN O=C(CCCOc1ccccc1)N1CC=CCN1 ZINC000628227760 346175943 /nfs/dbraw/zinc/17/59/43/346175943.db2.gz RGJYPVUXBDHMDS-UHFFFAOYSA-N 0 0 246.310 1.749 10 0 BDAERN Cc1ncc(-c2nn(C)c(N)c2C)s1 ZINC000235962222 346175967 /nfs/dbraw/zinc/17/59/67/346175967.db2.gz HEYLZXULJZQATE-UHFFFAOYSA-N 0 0 208.290 1.743 10 0 BDAERN O=C(Cc1ccccc1F)N1CC=CCN1 ZINC000628227669 346176109 /nfs/dbraw/zinc/17/61/09/346176109.db2.gz OAUPLYDHAHHBKC-UHFFFAOYSA-N 0 0 220.247 1.271 10 0 BDAERN O=C(Cc1ccc(Cl)cc1)N1CC=CCN1 ZINC000628227823 346176140 /nfs/dbraw/zinc/17/61/40/346176140.db2.gz UTDIVRNSAHNSKG-UHFFFAOYSA-N 0 0 236.702 1.786 10 0 BDAERN COC(=O)[C@H](Nc1ccnc(Cl)n1)C(C)C ZINC000051850190 346149950 /nfs/dbraw/zinc/14/99/50/346149950.db2.gz UQNYQBDUOQZQRZ-MRVPVSSYSA-N 0 0 243.694 1.740 10 0 BDAERN O=C(C1C2CC3CC(C2)CC1C3)N1CC=CCN1 ZINC000628225700 346177451 /nfs/dbraw/zinc/17/74/51/346177451.db2.gz KTZJQMRRZIXOIR-UHFFFAOYSA-N 0 0 246.354 1.962 10 0 BDAERN CNS(=O)(=O)Cc1cc(C)ccc1OC ZINC000669375227 537952902 /nfs/dbraw/zinc/95/29/02/537952902.db2.gz GQFYIFUPMFMKRG-UHFFFAOYSA-N 0 0 229.301 1.053 10 0 BDAERN C[C@H](c1c(F)cccc1Cl)S(N)(=O)=O ZINC000669375126 537953232 /nfs/dbraw/zinc/95/32/32/537953232.db2.gz 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NS(=O)(=O)c1ccc(Cl)c(Cl)c1F ZINC000167072317 346189562 /nfs/dbraw/zinc/18/95/62/346189562.db2.gz UMGSBCKWXPEDIX-UHFFFAOYSA-N 0 0 244.074 1.780 10 0 BDAERN Cc1cccc(-c2nnc(CN)o2)c1F ZINC000083344962 178998526 /nfs/dbraw/zinc/99/85/26/178998526.db2.gz YCELWUCEZCUOIP-UHFFFAOYSA-N 0 0 207.208 1.643 10 0 BDAERN Cn1nnc(Br)c1[C@@H]1CC[C@H](O)C1 ZINC000236124920 346194004 /nfs/dbraw/zinc/19/40/04/346194004.db2.gz XQWHTSXCHYFRBC-RITPCOANSA-N 0 0 246.108 1.206 10 0 BDAERN Cn1nnc(Br)c1[C@@H]1CC[C@@H](O)C1 ZINC000236124779 346194180 /nfs/dbraw/zinc/19/41/80/346194180.db2.gz XQWHTSXCHYFRBC-PHDIDXHHSA-N 0 0 246.108 1.206 10 0 BDAERN C[C@H](Cc1cccc(F)c1Br)NN ZINC000167128239 346197191 /nfs/dbraw/zinc/19/71/91/346197191.db2.gz RSZWYYLHQNDJQZ-ZCFIWIBFSA-N 0 0 247.111 1.983 10 0 BDAERN O=C(Nc1nccnc1Cl)C(F)F ZINC000236144717 346197379 /nfs/dbraw/zinc/19/73/79/346197379.db2.gz RAJKQPTXJDLXJC-UHFFFAOYSA-N 0 0 207.567 1.334 10 0 BDAERN O=C(c1ccc2c(c1)CC(=O)N2)C(F)F ZINC000236147442 346197767 /nfs/dbraw/zinc/19/77/67/346197767.db2.gz VCPSXXOTQVTTOY-UHFFFAOYSA-N 0 0 211.167 1.629 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1nc(C)sc1C ZINC000669375655 537957667 /nfs/dbraw/zinc/95/76/67/537957667.db2.gz PUAKTIXGDTVRGV-ZCFIWIBFSA-N 0 0 234.346 1.370 10 0 BDAERN CNS(=O)(=O)C[C@@H]1CCC[C@H](C)C1 ZINC000669375924 537957751 /nfs/dbraw/zinc/95/77/51/537957751.db2.gz YTYDHJFLHXOXFW-DTWKUNHWSA-N 0 0 205.323 1.362 10 0 BDAERN CNS(=O)(=O)Cc1ccnc2ccccc12 ZINC000669375855 537958362 /nfs/dbraw/zinc/95/83/62/537958362.db2.gz WWNOQTVZSIKXGU-UHFFFAOYSA-N 0 0 236.296 1.284 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCOc2ccccc21 ZINC000669375817 537958533 /nfs/dbraw/zinc/95/85/33/537958533.db2.gz VSKAUSRLYCAYQH-SNVBAGLBSA-N 0 0 227.285 1.059 10 0 BDAERN CCC(CC)C(=O)N[C@H]1CCCC[C@H]1O ZINC000051989786 346219831 /nfs/dbraw/zinc/21/98/31/346219831.db2.gz WYMKTFKQYMGMOK-WDEREUQCSA-N 0 0 213.321 1.842 10 0 BDAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc[nH]1 ZINC000051989179 346221355 /nfs/dbraw/zinc/22/13/55/346221355.db2.gz AHJXGUVJTGYHMA-SCZZXKLOSA-N 0 0 208.261 1.048 10 0 BDAERN Cc1cccc(C(=O)N2CCC[C@H](O)[C@H]2C)n1 ZINC000295948158 179008664 /nfs/dbraw/zinc/00/86/64/179008664.db2.gz GLUFKPSGBWCWIF-PWSUYJOCSA-N 0 0 234.299 1.375 10 0 BDAERN CNS(=O)(=O)C1CCC2(CC2)CC1 ZINC000669376408 537961841 /nfs/dbraw/zinc/96/18/41/537961841.db2.gz RJKSWWRVANUOTQ-UHFFFAOYSA-N 0 0 203.307 1.258 10 0 BDAERN O[C@@H]1CCN(c2nc(F)c(F)cc2F)C1 ZINC000236527701 346246782 /nfs/dbraw/zinc/24/67/82/346246782.db2.gz AASBLECIHZFOFU-RXMQYKEDSA-N 0 0 218.178 1.070 10 0 BDAERN O[C@@H]1CSC[C@@H]1Cc1cncc(F)c1 ZINC000236552743 346250086 /nfs/dbraw/zinc/25/00/86/346250086.db2.gz RNZYRFFYSRLYFP-WCBMZHEXSA-N 0 0 213.277 1.487 10 0 BDAERN O=C(N[C@@H]1CCCCC[C@H]1O)C(F)F ZINC000236541596 346250913 /nfs/dbraw/zinc/25/09/13/346250913.db2.gz RZKDJKIARJNKDX-RNFRBKRXSA-N 0 0 207.220 1.061 10 0 BDAERN Cc1cccc(C(=O)N2[C@H](C)COC[C@H]2C)c1O ZINC000131216288 179014073 /nfs/dbraw/zinc/01/40/73/179014073.db2.gz IDQRFQNKMQMVHG-GHMZBOCLSA-N 0 0 249.310 1.950 10 0 BDAERN COc1cc2c(cc1F)[nH]nc(C)c2=O ZINC000669376637 537960755 /nfs/dbraw/zinc/96/07/55/537960755.db2.gz DCZLRWDGMLIPEV-UHFFFAOYSA-N 0 0 208.192 1.792 10 0 BDAERN CNS(=O)(=O)[C@@H](C)COc1ccccc1 ZINC000669376327 537960889 /nfs/dbraw/zinc/96/08/89/537960889.db2.gz OAKMLLYMBPMWNM-VIFPVBQESA-N 0 0 229.301 1.003 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCC12CCC2 ZINC000669376175 537961334 /nfs/dbraw/zinc/96/13/34/537961334.db2.gz ILEDBRVYEXTFHM-MRVPVSSYSA-N 0 0 203.307 1.258 10 0 BDAERN COC(=O)CC(=O)[C@H](N)c1ccc(C)cc1 ZINC000669376818 537962851 /nfs/dbraw/zinc/96/28/51/537962851.db2.gz VBKFXMCMSDZDKW-GFCCVEGCSA-N 0 0 221.256 1.127 10 0 BDAERN CCOC(=O)c1ccc(N2CCC[C@H](O)C2)cc1 ZINC000034429113 346277745 /nfs/dbraw/zinc/27/77/45/346277745.db2.gz PAZZMOLTSRFLHA-ZDUSSCGKSA-N 0 0 249.310 1.824 10 0 BDAERN Nc1ccc([S@](=O)c2ccccc2)cn1 ZINC000039223125 346278878 /nfs/dbraw/zinc/27/88/78/346278878.db2.gz JYIVVGNJAKRKAH-HNNXBMFYSA-N 0 0 218.281 1.831 10 0 BDAERN COC(=O)N1CC[C@@H](O)c2ccccc21 ZINC000062552608 346279342 /nfs/dbraw/zinc/27/93/42/346279342.db2.gz DVDCWJTWOIVEJR-SNVBAGLBSA-N 0 0 207.229 1.697 10 0 BDAERN Cc1sc([C@H](C)C[NH3+])nc1C(=O)[O-] ZINC000167633614 346293695 /nfs/dbraw/zinc/29/36/95/346293695.db2.gz SYCGCCRZYSSSLI-SCSAIBSYSA-N 0 0 200.263 1.212 10 0 BDAERN Cc1nnc(S[C@@H]2CCC[C@H]2O)o1 ZINC000051038276 346298787 /nfs/dbraw/zinc/29/87/87/346298787.db2.gz HPFUWSBLCSODAX-RNFRBKRXSA-N 0 0 200.263 1.384 10 0 BDAERN Cc1cccc(C)c1N(C)C(=O)[C@@H](C)[NH3+] ZINC000028604358 179039447 /nfs/dbraw/zinc/03/94/47/179039447.db2.gz WAZVWEIMFJYUIF-SNVBAGLBSA-N 0 0 206.289 1.613 10 0 BDAERN Cc1cccc(C)c1NC(=O)CON(C)C ZINC000039110423 179041290 /nfs/dbraw/zinc/04/12/90/179041290.db2.gz QVEPNQIEOBNHEY-UHFFFAOYSA-N 0 0 222.288 1.735 10 0 BDAERN CN1CCC[C@@H]1c1nc(Cl)cc(C(=O)[O-])n1 ZINC000669378684 537970134 /nfs/dbraw/zinc/97/01/34/537970134.db2.gz MRUKIZHZVWCZFU-SSDOTTSWSA-N 0 0 241.678 1.595 10 0 BDAERN COC1(CCn2nc(N)cc2C)CCC1 ZINC000310344257 537969169 /nfs/dbraw/zinc/96/91/69/537969169.db2.gz OUBRTYSEJBKYRF-UHFFFAOYSA-N 0 0 209.293 1.733 10 0 BDAERN Cc1cccc(CCc2nc(N)n[nH]2)c1 ZINC000051967691 179062492 /nfs/dbraw/zinc/06/24/92/179062492.db2.gz QALWZKKQTUJRGQ-UHFFFAOYSA-N 0 0 202.261 1.481 10 0 BDAERN C[C@H](O)[C@H]1CCN(c2nsnc2Cl)C1 ZINC000159408897 346420577 /nfs/dbraw/zinc/42/05/77/346420577.db2.gz QDWZYWWFRNRZJU-WDSKDSINSA-N 0 0 233.724 1.399 10 0 BDAERN CCNS(=O)(=O)C[C@]1(C)[C@@H](C)[C@]1(F)Cl ZINC000669379741 537980613 /nfs/dbraw/zinc/98/06/13/537980613.db2.gz AWAZJMDLXMKVKD-BWZBUEFSSA-N 0 0 243.731 1.486 10 0 BDAERN CNS(=O)(=O)Cc1ccccc1CC(C)C ZINC000669379740 537980994 /nfs/dbraw/zinc/98/09/94/537980994.db2.gz AUVSFNHNXZNCJB-UHFFFAOYSA-N 0 0 241.356 1.934 10 0 BDAERN CC(=O)c1cnn(CC[C@H]2COC(C)(C)O2)c1 ZINC000725241861 537981179 /nfs/dbraw/zinc/98/11/79/537981179.db2.gz SVSBBOXOAOFOTF-NSHDSACASA-N 0 0 238.287 1.627 10 0 BDAERN CC(C)CCC(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000170860620 346463715 /nfs/dbraw/zinc/46/37/15/346463715.db2.gz AOOFOTLEKHXKEB-LLVKDONJSA-N 0 0 212.337 1.585 10 0 BDAERN Nc1c(Cl)cnn1C[C@H]1CCCO1 ZINC000148858515 346471418 /nfs/dbraw/zinc/47/14/18/346471418.db2.gz FWOPPOCKBALOIM-ZCFIWIBFSA-N 0 0 201.657 1.298 10 0 BDAERN CC(C)CC(=O)NC[C@H](N)C(F)(F)F ZINC000669379788 537981746 /nfs/dbraw/zinc/98/17/46/537981746.db2.gz CXHBLAZIXAUXRQ-LURJTMIESA-N 0 0 212.215 1.038 10 0 BDAERN Cc1cccc(N)c1C(=O)N(C)C[C@@H](C)O ZINC000051816839 179118757 /nfs/dbraw/zinc/11/87/57/179118757.db2.gz OBOVBOOIZSVZIA-SECBINFHSA-N 0 0 222.288 1.030 10 0 BDAERN O=C([O-])[C@@H]1[NH2+]CCc2c3ccc(F)cc3[nH]c21 ZINC000082342424 537982429 /nfs/dbraw/zinc/98/24/29/537982429.db2.gz RXXMVVVZCLUPAQ-LLVKDONJSA-N 0 0 234.230 1.578 10 0 BDAERN O=C([O-])[C@@H]1C[N@@H+](C2CCC2)CCS1 ZINC000216074812 349974697 /nfs/dbraw/zinc/97/46/97/349974697.db2.gz UYHYSLRRBPKWCW-QMMMGPOBSA-N 0 0 201.291 1.041 10 0 BDAERN Cc1cccc(N)c1NC(=O)[C@@H]1CCCO1 ZINC000034974116 179120699 /nfs/dbraw/zinc/12/06/99/179120699.db2.gz RQUNBKXVKWFKDM-JTQLQIEISA-N 0 0 220.272 1.695 10 0 BDAERN Fc1nccnc1Sc1ncns1 ZINC000402803101 346584826 /nfs/dbraw/zinc/58/48/26/346584826.db2.gz QLFFLXJBTFFBLY-UHFFFAOYSA-N 0 0 214.250 1.618 10 0 BDAERN COC(=O)[C@@H]1CCN1c1cccc(C)c1 ZINC000164130726 346591580 /nfs/dbraw/zinc/59/15/80/346591580.db2.gz WSVJJQMYXBWLCA-NSHDSACASA-N 0 0 205.257 1.747 10 0 BDAERN O[C@@H]1CCC[C@@H]1OC1CCC(O)CC1 ZINC000164203916 346595742 /nfs/dbraw/zinc/59/57/42/346595742.db2.gz JASSYJWHZFUAOT-LXKPXOPUSA-N 0 0 200.278 1.220 10 0 BDAERN Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@H]2C)c1 ZINC000170824031 179125435 /nfs/dbraw/zinc/12/54/35/179125435.db2.gz IIOLDFZWUGAMEW-KOLCDFICSA-N 0 0 232.283 1.458 10 0 BDAERN Cc1ccsc1[C@H](N)c1cnns1 ZINC000164367215 346602078 /nfs/dbraw/zinc/60/20/78/346602078.db2.gz KMFDRVQLKRTKGX-SSDOTTSWSA-N 0 0 211.315 1.956 10 0 BDAERN COC(=O)[C@H](O)c1cc(F)ccc1Cl ZINC000164362770 346602432 /nfs/dbraw/zinc/60/24/32/346602432.db2.gz 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10 0 BDAERN Cc1cccc(NC(=O)c2nccn2C)n1 ZINC000028900312 179142776 /nfs/dbraw/zinc/14/27/76/179142776.db2.gz PLOPAYORLRVLIQ-UHFFFAOYSA-N 0 0 216.244 1.376 10 0 BDAERN Cc1cccc(NCCC[C@H]([NH3+])C(=O)[O-])c1 ZINC000013780228 179143633 /nfs/dbraw/zinc/14/36/33/179143633.db2.gz YRYYYXGWNKHIFJ-NSHDSACASA-N 0 0 222.288 1.599 10 0 BDAERN Cc1cccc(N[C@@H]2CCCn3ncnc32)n1 ZINC000274660706 179155377 /nfs/dbraw/zinc/15/53/77/179155377.db2.gz PQHHEIPAWHSNNP-SNVBAGLBSA-N 0 0 229.287 1.929 10 0 BDAERN Cc1cccc(N[C@@H]2COC[C@H]2O)c1C ZINC000037882232 179155406 /nfs/dbraw/zinc/15/54/06/179155406.db2.gz IERQVETVMISXGW-VXGBXAGGSA-N 0 0 207.273 1.475 10 0 BDAERN Cc1cccc(N[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000281564933 179155460 /nfs/dbraw/zinc/15/54/60/179155460.db2.gz DKUNSOXQMLYQQR-VHSXEESVSA-N 0 0 219.288 1.469 10 0 BDAERN Nc1nccnc1-n1cc(Br)cn1 ZINC000230677118 346730748 /nfs/dbraw/zinc/73/07/48/346730748.db2.gz RAKFEIFMDHQWOR-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN Cc1cccc(N[C@@H](C(N)=O)C2CC2)c1 ZINC000041047408 179153724 /nfs/dbraw/zinc/15/37/24/179153724.db2.gz AOEZOTZOLIOWME-LLVKDONJSA-N 0 0 204.273 1.671 10 0 BDAERN Cc1ccccc1[C@H](C)Nc1nnnn1C ZINC000062939177 346752351 /nfs/dbraw/zinc/75/23/51/346752351.db2.gz NHTDRJDJCQKGPJ-VIFPVBQESA-N 0 0 217.276 1.692 10 0 BDAERN Cc1cccc(N[C@@H]2CCc3ncnn3C2)n1 ZINC000274667568 179155039 /nfs/dbraw/zinc/15/50/39/179155039.db2.gz RPOICXRSNINDGZ-SNVBAGLBSA-N 0 0 229.287 1.408 10 0 BDAERN Cc1cccc(OCC[C@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000062549716 179169871 /nfs/dbraw/zinc/16/98/71/179169871.db2.gz ZONWWXJYLRQGPF-ZDUSSCGKSA-N 0 0 249.310 1.969 10 0 BDAERN Cc1cccc(OCC[N@@H+](C)CC(=O)[O-])c1C ZINC000041278549 179166533 /nfs/dbraw/zinc/16/65/33/179166533.db2.gz PDAIMMVQIBMYQB-UHFFFAOYSA-N 0 0 237.299 1.699 10 0 BDAERN Cc1cccc(O[C@H](CC[NH3+])C(=O)[O-])c1C ZINC000077335351 179174469 /nfs/dbraw/zinc/17/44/69/179174469.db2.gz HQKFDKVPAAYXLU-LLVKDONJSA-N 0 0 223.272 1.484 10 0 BDAERN Cc1cccc(O[C@H](C)C(=O)N(C)C)c1N ZINC000035283491 179174624 /nfs/dbraw/zinc/17/46/24/179174624.db2.gz UODTUYRTTBSIII-SECBINFHSA-N 0 0 222.288 1.433 10 0 BDAERN CC(C)(C)C(=O)OC[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000038869340 347169874 /nfs/dbraw/zinc/16/98/74/347169874.db2.gz FPMMFWBYMSLZPK-IUCAKERBSA-N 0 0 246.303 1.088 10 0 BDAERN COc1cc(=O)c2c(C)cc(C)cc2[nH]c1=O ZINC000039150603 347181391 /nfs/dbraw/zinc/18/13/91/347181391.db2.gz JILJTLSZCKYYJC-UHFFFAOYSA-N 0 0 231.251 1.514 10 0 BDAERN CCN1CCN([C@H]2CCCC2=O)C[C@H]1C ZINC000250307275 362799463 /nfs/dbraw/zinc/79/94/63/362799463.db2.gz LJFNJPPEKMEQES-MNOVXSKESA-N 0 0 210.321 1.134 10 0 BDAERN NCC(F)(F)COc1cccc(F)c1 ZINC000257816603 537988456 /nfs/dbraw/zinc/98/84/56/537988456.db2.gz BZNQKPSEISOAFZ-UHFFFAOYSA-N 0 0 205.179 1.799 10 0 BDAERN C[C@H]1OCC[C@@H]1[NH2+]Cc1cnc2ccccc2n1 ZINC000149507772 347283951 /nfs/dbraw/zinc/28/39/51/347283951.db2.gz DQLZRSFTEKUHDH-PWSUYJOCSA-N 0 0 243.310 1.897 10 0 BDAERN C[C@@H]1C(=O)Nc2cc(Cl)cnc2N1C ZINC000149566527 347328339 /nfs/dbraw/zinc/32/83/39/347328339.db2.gz USCDPOHBXWDKBG-RXMQYKEDSA-N 0 0 211.652 1.512 10 0 BDAERN COC(=O)c1cc(-c2ccco2)n(C)n1 ZINC000051330787 347348064 /nfs/dbraw/zinc/34/80/64/347348064.db2.gz VGCVUMHOFHJCOA-UHFFFAOYSA-N 0 0 206.201 1.467 10 0 BDAERN C[C@@H](C(=O)NC[C@H](N)C(F)(F)F)C(C)(C)C ZINC000669380486 537989483 /nfs/dbraw/zinc/98/94/83/537989483.db2.gz OKZSHXCGESFRFX-BQBZGAKWSA-N 0 0 240.269 1.674 10 0 BDAERN CC(Cl)(Cl)C(=O)N[C@@H]1CCC[C@@H]1O ZINC000152549507 362837286 /nfs/dbraw/zinc/83/72/86/362837286.db2.gz WBHNQJNLPABICZ-RITPCOANSA-N 0 0 226.103 1.210 10 0 BDAERN Cc1cccc2sc([C@@H](N)CO)nc21 ZINC000082953804 179234451 /nfs/dbraw/zinc/23/44/51/179234451.db2.gz QDOCHZDVXOVTEO-ZETCQYMHSA-N 0 0 208.286 1.597 10 0 BDAERN Cn1cnc2c1[C@H](c1cscn1)NCC2 ZINC000725242803 537989973 /nfs/dbraw/zinc/98/99/73/537989973.db2.gz UIUZRRIPHVCZFX-VIFPVBQESA-N 0 0 220.301 1.112 10 0 BDAERN CCc1c(C)cc2nc(COC)nn2c1O ZINC000725242981 537990004 /nfs/dbraw/zinc/99/00/04/537990004.db2.gz 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10 0 BDAERN CC(=O)N1CC[C@@H](c2cn[nH]n2)c2ccccc21 ZINC000616586890 349414957 /nfs/dbraw/zinc/41/49/57/349414957.db2.gz MKPIRSWHLSANLE-SNVBAGLBSA-N 0 0 242.282 1.693 10 0 BDAERN C[NH+](C)[C@](C)(C(=O)[O-])c1ccc(F)cn1 ZINC000150157397 349418116 /nfs/dbraw/zinc/41/81/16/349418116.db2.gz MCFPJFUHXFRTDS-JTQLQIEISA-N 0 0 212.224 1.082 10 0 BDAERN CCC1(CNC(=O)N[C@H]2CCO[C@@H]2C)CC1 ZINC000131403558 191011511 /nfs/dbraw/zinc/01/15/11/191011511.db2.gz QSJZVKYMYCIJEL-ZJUUUORDSA-N 0 0 226.320 1.653 10 0 BDAERN O=C(Nc1cnccc1Cl)[C@H]1CCOC1 ZINC000228022359 350083780 /nfs/dbraw/zinc/08/37/80/350083780.db2.gz WEHKATKIKUZWFW-ZETCQYMHSA-N 0 0 226.663 1.710 10 0 BDAERN Cc1nc(CN2[C@H](C)COC[C@@H]2C)oc1C ZINC000077367923 179963123 /nfs/dbraw/zinc/96/31/23/179963123.db2.gz RNVIDYUUWIVDNJ-DTORHVGOSA-N 0 0 224.304 1.901 10 0 BDAERN COCc1cc(Cl)nc([C@H]2CCOC2)n1 ZINC000051700417 350060316 /nfs/dbraw/zinc/06/03/16/350060316.db2.gz SOOLVCVSFAMWGA-ZETCQYMHSA-N 0 0 228.679 1.780 10 0 BDAERN CC1CCN(C(=O)N2CC[C@H](O)[C@H](C)C2)CC1 ZINC000159363133 350068832 /nfs/dbraw/zinc/06/88/32/350068832.db2.gz COKHSXXMJMRWMF-NEPJUHHUSA-N 0 0 240.347 1.541 10 0 BDAERN COC1(C(=O)c2nccn2C)CCCC1 ZINC000128757730 350111631 /nfs/dbraw/zinc/11/16/31/350111631.db2.gz PRLDQPNVFISRLN-UHFFFAOYSA-N 0 0 208.261 1.562 10 0 BDAERN Cc1nc(N)cc(-c2ccc3c(c2)OCCO3)n1 ZINC000071557047 179999527 /nfs/dbraw/zinc/99/95/27/179999527.db2.gz YXZFAGVVDIYBRU-UHFFFAOYSA-N 0 0 243.266 1.805 10 0 BDAERN Cc1nc(N)sc1SCC(=O)NC1CC1 ZINC000019517037 180000814 /nfs/dbraw/zinc/00/08/14/180000814.db2.gz QKOWDUNCILZTTC-UHFFFAOYSA-N 0 0 243.357 1.404 10 0 BDAERN Cc1nc(N)sc1[S@@](=O)c1ccccn1 ZINC000026568063 180001301 /nfs/dbraw/zinc/00/13/01/180001301.db2.gz OHDZZFJEVYLORR-OAHLLOKOSA-N 0 0 239.325 1.595 10 0 BDAERN O=C([O-])C1(Cl)CC[NH+](CC2CC2)CC1 ZINC000725255142 538050499 /nfs/dbraw/zinc/05/04/99/538050499.db2.gz AAHLZGMHMUKTAC-UHFFFAOYSA-N 0 0 217.696 1.554 10 0 BDAERN Cc1nc(NC(C)C)nc(NC(C)C)n1 ZINC000002012986 180016063 /nfs/dbraw/zinc/01/60/63/180016063.db2.gz MRRAGLXFOQUNPJ-UHFFFAOYSA-N 0 0 209.297 1.821 10 0 BDAERN Cc1nc(NCCC(C)C)[nH]c(=O)c1C ZINC000057330952 180017390 /nfs/dbraw/zinc/01/73/90/180017390.db2.gz QXNXZBJFYJFAKS-UHFFFAOYSA-N 0 0 209.293 1.845 10 0 BDAERN Cc1nc([C@@H](N)c2ccccc2C)no1 ZINC000036762195 180039551 /nfs/dbraw/zinc/03/95/51/180039551.db2.gz GEZLRMYZDOKXQM-JTQLQIEISA-N 0 0 203.245 1.735 10 0 BDAERN CC(C)[NH+]1CCC(Cl)(C(=O)[O-])CC1 ZINC000725255485 538052177 /nfs/dbraw/zinc/05/21/77/538052177.db2.gz UTYWGRPQBVVBKN-UHFFFAOYSA-N 0 0 205.685 1.553 10 0 BDAERN Cc1nc([C@@H]2CN(C)CCN2)sc1C ZINC000076187820 180045551 /nfs/dbraw/zinc/04/55/51/180045551.db2.gz DHHGMEBQSALZCN-VIFPVBQESA-N 0 0 211.334 1.336 10 0 BDAERN Cc1nc([C@H](C)NCCn2cncn2)cs1 ZINC000269397622 180049049 /nfs/dbraw/zinc/04/90/49/180049049.db2.gz FHJQECQBYHZHLX-QMMMGPOBSA-N 0 0 237.332 1.394 10 0 BDAERN Cc1nc2c(Br)nccn2n1 ZINC000082372123 180061433 /nfs/dbraw/zinc/06/14/33/180061433.db2.gz AOTKEDHYGOCTIM-UHFFFAOYSA-N 0 0 213.038 1.195 10 0 BDAERN Cc1cccc([C@H](N)c2cnns2)c1 ZINC000159436596 350146272 /nfs/dbraw/zinc/14/62/72/350146272.db2.gz AUHKPMDTARZPBU-JTQLQIEISA-N 0 0 205.286 1.895 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](C2CC2)C1 ZINC000219577370 350132248 /nfs/dbraw/zinc/13/22/48/350132248.db2.gz VGKYENFVZVMCAB-QWRGUYRKSA-N 0 0 241.331 1.872 10 0 BDAERN C[C@H](O)CN(C(=O)[C@H]1CCC[C@H]1C)C1CC1 ZINC000655373163 490331287 /nfs/dbraw/zinc/33/12/87/490331287.db2.gz GRKACMHGRVRVNH-SCVCMEIPSA-N 0 0 225.332 1.794 10 0 BDAERN Nc1ccc2[nH]nc(C(=O)Nc3cnoc3)c2c1 ZINC000061685088 187438764 /nfs/dbraw/zinc/43/87/64/187438764.db2.gz XMLUVRRIOCBVIV-UHFFFAOYSA-N 0 0 243.226 1.385 10 0 BDAERN Cc1nc2ccc(Br)nn2c1N ZINC000299890022 180088778 /nfs/dbraw/zinc/08/87/78/180088778.db2.gz SKWKGRKXLJICAF-UHFFFAOYSA-N 0 0 227.065 1.382 10 0 BDAERN CCCc1ccc([C@@H](C)S(N)(=O)=O)cc1 ZINC000050350253 538056719 /nfs/dbraw/zinc/05/67/19/538056719.db2.gz NXTCSOOQTFVRHY-SECBINFHSA-N 0 0 227.329 1.989 10 0 BDAERN CNc1nc(-c2ccccn2)ncc1C ZINC000219858204 350143354 /nfs/dbraw/zinc/14/33/54/350143354.db2.gz RTCHVTAVXYKQKR-UHFFFAOYSA-N 0 0 200.245 1.889 10 0 BDAERN Cc1cc2nc(N)c(C)nc2c2nc[nH]c21 ZINC000086862110 180070172 /nfs/dbraw/zinc/07/01/72/180070172.db2.gz DQJUCJLXUASDMO-UHFFFAOYSA-N 0 0 213.244 1.705 10 0 BDAERN COc1ccc2c(c1C)C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000725255654 538053725 /nfs/dbraw/zinc/05/37/25/538053725.db2.gz HJSRHCCTFKKIPB-JTQLQIEISA-N 0 0 221.256 1.103 10 0 BDAERN COC(=O)C(C)(C)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000304593068 350157348 /nfs/dbraw/zinc/15/73/48/350157348.db2.gz ZXOWXPMMSWJUAW-ILWJIGKKSA-N 0 0 239.315 1.348 10 0 BDAERN CC(C)C[C@H](C)NC(=O)N[C@@H]1CCO[C@@H]1C ZINC000133233161 191037613 /nfs/dbraw/zinc/03/76/13/191037613.db2.gz PDWHTTSPDDGEOA-HBNTYKKESA-N 0 0 228.336 1.898 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc[nH]1 ZINC000082976537 180110863 /nfs/dbraw/zinc/11/08/63/180110863.db2.gz IAECGCXGBXYTGR-VIFPVBQESA-N 0 0 245.286 1.180 10 0 BDAERN Cc1nc2[nH]c(=N[N+](=O)[O-])ccc2s1 ZINC000089229386 180113981 /nfs/dbraw/zinc/11/39/81/180113981.db2.gz BPVRNAPUXUUWPN-UHFFFAOYSA-N 0 0 210.218 1.603 10 0 BDAERN CC[C@]1(O)NC(=O)c2cc(Cl)ccc21 ZINC000220082646 350162408 /nfs/dbraw/zinc/16/24/08/350162408.db2.gz CBSRQKMRJPRLIH-SNVBAGLBSA-N 0 0 211.648 1.639 10 0 BDAERN CC(C)C[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725256899 538058891 /nfs/dbraw/zinc/05/88/91/538058891.db2.gz CSVUCBPCSODJIJ-SECBINFHSA-N 0 0 248.334 1.868 10 0 BDAERN Cc1nc2ccccc2n1Cc1nnsc1N ZINC000050829159 180102603 /nfs/dbraw/zinc/10/26/03/180102603.db2.gz KONGIFLCGSRXNK-UHFFFAOYSA-N 0 0 245.311 1.827 10 0 BDAERN CCc1cnn2c1[nH]c(=O)cc2-c1ccnn1C ZINC000725257574 538065049 /nfs/dbraw/zinc/06/50/49/538065049.db2.gz RMVDRQGTTOAPKH-UHFFFAOYSA-N 0 0 243.270 1.398 10 0 BDAERN Cc1cnc(-c2cnc(C)nc2N)s1 ZINC000062329588 180121817 /nfs/dbraw/zinc/12/18/17/180121817.db2.gz FLVHDXMGTVSHPF-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN Cc1ncc(C[NH2+][C@H](C)[C@H]2CCCO2)cn1 ZINC000309740919 180158526 /nfs/dbraw/zinc/15/85/26/180158526.db2.gz DGLJVKMJLXLVJN-BXKDBHETSA-N 0 0 221.304 1.442 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1cccnc1 ZINC000038094811 180163864 /nfs/dbraw/zinc/16/38/64/180163864.db2.gz XDJRNJIUIVVHJG-UHFFFAOYSA-N 0 0 228.255 1.620 10 0 BDAERN Cc1n[nH]c(C)c1NC(=O)c1cc(N)cnc1C ZINC000038095163 180164234 /nfs/dbraw/zinc/16/42/34/180164234.db2.gz GSXBDAOWZFWJBE-UHFFFAOYSA-N 0 0 245.286 1.564 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)C1CCCC1 ZINC000038095078 180164264 /nfs/dbraw/zinc/16/42/64/180164264.db2.gz CSNVWUXHEJUDSZ-UHFFFAOYSA-N 0 0 233.315 1.987 10 0 BDAERN CCN(CC)c1ccc(C[C@H]([NH3+])C(=O)[O-])o1 ZINC000044292289 350184158 /nfs/dbraw/zinc/18/41/58/350184158.db2.gz AEKGXOGTBFNTDA-VIFPVBQESA-N 0 0 226.276 1.080 10 0 BDAERN c1nnc(NC2CCSCC2)s1 ZINC000220794230 350187415 /nfs/dbraw/zinc/18/74/15/350187415.db2.gz USJKOPFFSOGODZ-UHFFFAOYSA-N 0 0 201.320 1.846 10 0 BDAERN NCC(=O)c1ccc(C(F)(F)F)c(F)c1 ZINC000221448014 350211280 /nfs/dbraw/zinc/21/12/80/350211280.db2.gz SNBCXFWIBUVLJD-UHFFFAOYSA-N 0 0 221.153 1.986 10 0 BDAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCC(C)(C)C1 ZINC000128798637 350224210 /nfs/dbraw/zinc/22/42/10/350224210.db2.gz WXQXXFTYSABQNR-ZJUUUORDSA-N 0 0 226.320 1.605 10 0 BDAERN COc1cc2cc(C(=O)N(C)C)oc2c(N)c1 ZINC000222922051 350256120 /nfs/dbraw/zinc/25/61/20/350256120.db2.gz OFUXACAHWCQGIP-UHFFFAOYSA-N 0 0 234.255 1.725 10 0 BDAERN Cc1nccn1CCSc1ccc(N)nc1 ZINC000049330715 180262131 /nfs/dbraw/zinc/26/21/31/180262131.db2.gz VAYMGCUGWGRXNW-UHFFFAOYSA-N 0 0 234.328 1.961 10 0 BDAERN Cc1nccn1C[C@@H](O)c1cccc(N)c1 ZINC000051327295 180264110 /nfs/dbraw/zinc/26/41/10/180264110.db2.gz QNRAMTWGAPNGBS-GFCCVEGCSA-N 0 0 217.272 1.507 10 0 BDAERN COC[C@H](O)CN(C)c1nc(C(C)C)ns1 ZINC000083671555 350285404 /nfs/dbraw/zinc/28/54/04/350285404.db2.gz RPKYLQOJSIJGGZ-MRVPVSSYSA-N 0 0 245.348 1.105 10 0 BDAERN Brc1cnn(C[C@@H]2CO2)c1 ZINC000038054232 350300951 /nfs/dbraw/zinc/30/09/51/350300951.db2.gz YZEDFBDUNHTWBE-ZCFIWIBFSA-N 0 0 203.039 1.044 10 0 BDAERN C[C@H](CC(N)=S)n1cc(Br)cn1 ZINC000038054361 350300962 /nfs/dbraw/zinc/30/09/62/350300962.db2.gz LGZDXYXQXCIZGY-RXMQYKEDSA-N 0 0 248.149 1.883 10 0 BDAERN O=C1CCNC(=O)c2[nH]c3ccccc3c21 ZINC000000027149 350312397 /nfs/dbraw/zinc/31/23/97/350312397.db2.gz VGMHRBJIXQCKPX-UHFFFAOYSA-N 0 0 214.224 1.484 10 0 in-vitro BDAERN Cc1ncn(-c2nc3cc(N)ccc3[nH]2)c1C ZINC000094771338 180285408 /nfs/dbraw/zinc/28/54/08/180285408.db2.gz ZZEBBSNPEONQAZ-UHFFFAOYSA-N 0 0 227.271 1.948 10 0 BDAERN Cc1ncn(-c2ccc(Cl)c(N)c2)n1 ZINC000082656027 180286356 /nfs/dbraw/zinc/28/63/56/180286356.db2.gz BOWTZVJDDFBCLI-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1ncsc1-c1nnc([C@H](C)N)o1 ZINC000050284183 180302250 /nfs/dbraw/zinc/30/22/50/180302250.db2.gz FZMREZFYBZYMEC-BYPYZUCNSA-N 0 0 210.262 1.521 10 0 BDAERN COC(=O)c1ccc(C(OC)OC)c(O)c1 ZINC000309405347 350371760 /nfs/dbraw/zinc/37/17/60/350371760.db2.gz VNMACIRYSZPHEO-UHFFFAOYSA-N 0 0 226.228 1.470 10 0 BDAERN Cc1nn(-c2ncccc2F)c(C)c1N ZINC000054701154 180332317 /nfs/dbraw/zinc/33/23/17/180332317.db2.gz KOLKUTNKYJSNIY-UHFFFAOYSA-N 0 0 206.224 1.605 10 0 BDAERN Cc1nn(C)c(C)c1CC(=O)N[C@@H]1C[C@@H]1C ZINC000075519619 180336643 /nfs/dbraw/zinc/33/66/43/180336643.db2.gz FVOPZSXVFYDRRN-WRWORJQWSA-N 0 0 221.304 1.104 10 0 BDAERN Cc1nn(C)c(C)c1NCc1ccc[nH]1 ZINC000051788067 180343188 /nfs/dbraw/zinc/34/31/88/180343188.db2.gz WYHUKXGYGYQNQM-UHFFFAOYSA-N 0 0 204.277 1.977 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](O)C(F)(F)F ZINC000043367981 180346947 /nfs/dbraw/zinc/34/69/47/180346947.db2.gz VRIONNHWZSTHSG-SSDOTTSWSA-N 0 0 208.183 1.633 10 0 BDAERN Cc1nn(C)c(N(C)Cc2ccco2)c1CO ZINC000035716266 180352729 /nfs/dbraw/zinc/35/27/29/180352729.db2.gz BOXWORRCICZHRV-UHFFFAOYSA-N 0 0 235.287 1.450 10 0 BDAERN Cc1nn(C)c(N(C)[C@H](C)C(C)C)c1N ZINC000036787070 180354020 /nfs/dbraw/zinc/35/40/20/180354020.db2.gz WSBFZKLIYORLGZ-SECBINFHSA-N 0 0 210.325 1.791 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@@H]2C)c1C=O ZINC000034956989 180355381 /nfs/dbraw/zinc/35/53/81/180355381.db2.gz CLEUMTZSOMYYSP-VIFPVBQESA-N 0 0 221.304 1.920 10 0 BDAERN CCOC(=O)/C=C(/NC(=O)OC)C(F)F ZINC000616591792 350411902 /nfs/dbraw/zinc/41/19/02/350411902.db2.gz SDSUXPNGDGOGDQ-SNAWJCMRSA-N 0 0 223.175 1.055 10 0 BDAERN Cc1nn(C)c(NCCc2ccccc2)c1N ZINC000033975749 180358961 /nfs/dbraw/zinc/35/89/61/180358961.db2.gz SBHDZZNNSWVFDN-UHFFFAOYSA-N 0 0 230.315 1.965 10 0 BDAERN Cc1nn(C)c2[nH]c(=O)c3c(c12)CCCC3 ZINC000021148053 180361636 /nfs/dbraw/zinc/36/16/36/180361636.db2.gz FWZAAFCZCMNZFY-UHFFFAOYSA-N 0 0 217.272 1.449 10 0 BDAERN CCOC(=O)c1nn(C2CC2)c(N)c1CC1CC1 ZINC000725265434 538092872 /nfs/dbraw/zinc/09/28/72/538092872.db2.gz CRFNNWQJGIBRQT-UHFFFAOYSA-N 0 0 249.314 1.929 10 0 BDAERN Cc1nn(C)c2cnc(Br)nc12 ZINC000082359451 180363449 /nfs/dbraw/zinc/36/34/49/180363449.db2.gz BWGCDAFPQRBMFW-UHFFFAOYSA-N 0 0 227.065 1.434 10 0 BDAERN Nc1cnc(NC[C@@H]2CCCOC2)s1 ZINC000226738285 350450860 /nfs/dbraw/zinc/45/08/60/350450860.db2.gz ZLIZZPSZOSHNLU-ZETCQYMHSA-N 0 0 213.306 1.564 10 0 BDAERN Nc1cnc(NCCc2ccco2)s1 ZINC000226734321 350451124 /nfs/dbraw/zinc/45/11/24/350451124.db2.gz FDKLEKYFOVQFLG-UHFFFAOYSA-N 0 0 209.274 1.973 10 0 BDAERN CC(C)[N@@H+]1CCO[C@@H](c2c[nH]cn2)CC1 ZINC000616592636 350467015 /nfs/dbraw/zinc/46/70/15/350467015.db2.gz DTVUQSHFTXAMAV-LLVKDONJSA-N 0 0 209.293 1.582 10 0 BDAERN Cc1nn(C)c(Oc2ccc3c(c2)OCO3)c1N ZINC000036749559 180361092 /nfs/dbraw/zinc/36/10/92/180361092.db2.gz OKYBFCHUVYUUOH-UHFFFAOYSA-N 0 0 247.254 1.832 10 0 BDAERN Cc1c[nH]c(=S)n1C(C)(C)CC(N)=O ZINC000227083036 350478878 /nfs/dbraw/zinc/47/88/78/350478878.db2.gz JBJBHGPKHBHVHH-UHFFFAOYSA-N 0 0 213.306 1.091 10 0 BDAERN NC(=O)c1c(C2CCC2)nn2cc[nH]c12 ZINC000409437119 350480436 /nfs/dbraw/zinc/48/04/36/350480436.db2.gz CDUVYNULRPREJN-UHFFFAOYSA-N 0 0 204.233 1.029 10 0 BDAERN C[N@@H+]1C[C@@H](C(=O)[O-])C[C@@H]1c1ccc(F)cc1 ZINC000212798622 350482073 /nfs/dbraw/zinc/48/20/73/350482073.db2.gz CNRXQQBBNLKMKL-GXSJLCMTSA-N 0 0 223.247 1.903 10 0 BDAERN CCOC(=O)c1nn(C)c(N)c1-c1cccnc1 ZINC000725265393 538093173 /nfs/dbraw/zinc/09/31/73/538093173.db2.gz WIRBMPRFBTYPAV-UHFFFAOYSA-N 0 0 246.270 1.241 10 0 BDAERN C[C@@H]1OCC[C@H]1Nc1nccc2nccnc21 ZINC000621285224 350507499 /nfs/dbraw/zinc/50/74/99/350507499.db2.gz RPUYQWUKIZKCCP-DTWKUNHWSA-N 0 0 230.271 1.614 10 0 BDAERN Cc1nn([C@@H]2CCCCC[C@@H]2O)c(C)c1N ZINC000054600707 180392460 /nfs/dbraw/zinc/39/24/60/180392460.db2.gz LEFXXYADUMXETD-MNOVXSKESA-N 0 0 223.320 1.948 10 0 BDAERN Cc1nn(CC2CC2)c(N)c1Br ZINC000043668680 180386419 /nfs/dbraw/zinc/38/64/19/180386419.db2.gz GEYFUBFJGBWGDO-UHFFFAOYSA-N 0 0 230.109 1.946 10 0 BDAERN Cc1nn(CC(=O)Nc2ccncc2)c(C)c1N ZINC000035058450 180386673 /nfs/dbraw/zinc/38/66/73/180386673.db2.gz BABRDMIJQZUYQZ-UHFFFAOYSA-N 0 0 245.286 1.116 10 0 BDAERN Cc1nn(CCn2cc(N)cn2)c(C)c1C ZINC000050615019 180388532 /nfs/dbraw/zinc/38/85/32/180388532.db2.gz OMQRNDGOYQIKHP-UHFFFAOYSA-N 0 0 219.292 1.287 10 0 BDAERN Cc1sccc1[C@H](N)c1cnns1 ZINC000227898666 350518599 /nfs/dbraw/zinc/51/85/99/350518599.db2.gz HKOLMHRCFODUNE-QMMMGPOBSA-N 0 0 211.315 1.956 10 0 BDAERN C[C@@H]1SCCS[C@@H]1c1nc(CO)c[nH]1 ZINC000228186447 350532102 /nfs/dbraw/zinc/53/21/02/350532102.db2.gz VFCFDJQKJYBYAY-XPUUQOCRSA-N 0 0 230.358 1.812 10 0 BDAERN CCN1C(=S)N=NC1[C@@H]1CCSC1 ZINC000228198652 350532926 /nfs/dbraw/zinc/53/29/26/350532926.db2.gz WVWBIHPPEKHUSC-ZCFIWIBFSA-N 0 0 215.347 1.807 10 0 BDAERN CCc1nnc(C[N@H+]2[C@H](C)CC[C@@H]2C)n1C ZINC000177093149 365968596 /nfs/dbraw/zinc/96/85/96/365968596.db2.gz OETKRYZZOQEVBS-AOOOYVTPSA-N 0 0 222.336 1.750 10 0 BDAERN COC(=O)[C@H](C)NCC1CCC(C)CC1 ZINC000063145186 350573890 /nfs/dbraw/zinc/57/38/90/350573890.db2.gz PAWFOUXXZLVZSK-YVNMAJEFSA-N 0 0 213.321 1.964 10 0 BDAERN O=C(CSCCO)c1cc(F)ccc1O ZINC000037352768 362966723 /nfs/dbraw/zinc/96/67/23/362966723.db2.gz RKHRDBBTLOFNMI-UHFFFAOYSA-N 0 0 230.260 1.440 10 0 BDAERN COc1ccc(CN2CCC=CC2=O)cc1 ZINC000085224580 187452570 /nfs/dbraw/zinc/45/25/70/187452570.db2.gz 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/nfs/dbraw/zinc/22/64/33/351226433.db2.gz ZWJULBWXALGBOJ-ZETCQYMHSA-N 0 0 227.182 1.118 10 0 BDAERN CS(=O)(=O)[C@@H]1CCc2ccccc2N1 ZINC000616666666 351226462 /nfs/dbraw/zinc/22/64/62/351226462.db2.gz PYHVDRLBLJCNPR-SNVBAGLBSA-N 0 0 211.286 1.415 10 0 BDAERN c1n[nH]nc1[C@@H]1CCc2ccccc2N1 ZINC000616666678 351227648 /nfs/dbraw/zinc/22/76/48/351227648.db2.gz QRHPEXFSHRPQDM-JTQLQIEISA-N 0 0 200.245 1.904 10 0 BDAERN CS(=O)(=O)[C@H]1CCc2ccccc2N1 ZINC000616669533 351228552 /nfs/dbraw/zinc/22/85/52/351228552.db2.gz PYHVDRLBLJCNPR-JTQLQIEISA-N 0 0 211.286 1.415 10 0 BDAERN C[C@@]1(Cc2ccco2)C[NH2+]C[C@H]1C(=O)[O-] ZINC000068949500 351301686 /nfs/dbraw/zinc/30/16/86/351301686.db2.gz FVDICNNXJJYCBB-GXSJLCMTSA-N 0 0 209.245 1.132 10 0 BDAERN Cc1ccc([C@@]2(C)C[NH2+]C[C@H]2C(=O)[O-])o1 ZINC000068949522 351301815 /nfs/dbraw/zinc/30/18/15/351301815.db2.gz NGZSTVUPIOHEGQ-KWQFWETISA-N 0 0 209.245 1.150 10 0 BDAERN CN1CCC[C@@H]([N@H+](C)CC(C)(C)C(=O)[O-])C1 ZINC000053248956 187476505 /nfs/dbraw/zinc/47/65/05/187476505.db2.gz FMDLTICIPLDQNW-SNVBAGLBSA-N 0 0 228.336 1.123 10 0 BDAERN Cc1nnsc1CNc1cnns1 ZINC000306902014 351316783 /nfs/dbraw/zinc/31/67/83/351316783.db2.gz PLOJGSOXUKYYMK-UHFFFAOYSA-N 0 0 213.291 1.310 10 0 BDAERN Nc1ccc(Cl)cc1[C@@H]1CNC(=O)N1 ZINC000306907163 351320338 /nfs/dbraw/zinc/32/03/38/351320338.db2.gz NCISEVDCLADUBJ-QMMMGPOBSA-N 0 0 211.652 1.276 10 0 BDAERN C[C@H](C[N@H+]1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-] ZINC000306908647 351321738 /nfs/dbraw/zinc/32/17/38/351321738.db2.gz FQIKJWMEUBUPNF-MXWKQRLJSA-N 0 0 211.305 1.829 10 0 BDAERN Nc1ccc(F)cc1NC(=O)C(F)(F)F ZINC000063201619 351276821 /nfs/dbraw/zinc/27/68/21/351276821.db2.gz GBSMMIUNBWCEMJ-UHFFFAOYSA-N 0 0 222.141 1.909 10 0 BDAERN c1nsc(-n2cnc3ccccc32)n1 ZINC000168299619 351367459 /nfs/dbraw/zinc/36/74/59/351367459.db2.gz BBKSVPAGUWBURS-UHFFFAOYSA-N 0 0 202.242 1.877 10 0 BDAERN CC[C@@H](C)Cn1nc(N)nc1Br ZINC000231801825 351370406 /nfs/dbraw/zinc/37/04/06/351370406.db2.gz UDPAKBADXDURQI-RXMQYKEDSA-N 0 0 233.113 1.669 10 0 BDAERN CCCCn1nc(N)nc1Br ZINC000231801899 351370521 /nfs/dbraw/zinc/37/05/21/351370521.db2.gz RBCNSTNDPFGWDH-UHFFFAOYSA-N 0 0 219.086 1.423 10 0 BDAERN C[C@@H](Nc1nccnc1Cl)[C@H](C)O ZINC000306947573 351374062 /nfs/dbraw/zinc/37/40/62/351374062.db2.gz QBSKFWATNQNKBE-RITPCOANSA-N 0 0 201.657 1.311 10 0 BDAERN C[C@@H]1[C@H](NN)CC[N@@H+]1Cc1ccccc1 ZINC000306960911 351383034 /nfs/dbraw/zinc/38/30/34/351383034.db2.gz ZVCDGSIGHXEENF-ZYHUDNBSSA-N 0 0 205.305 1.113 10 0 BDAERN BrC1=CCCN(c2ncc[nH]2)C1 ZINC000404343431 351388708 /nfs/dbraw/zinc/38/87/08/351388708.db2.gz GZXOMBFMLPPGGT-UHFFFAOYSA-N 0 0 228.093 1.899 10 0 BDAERN Cc1c(F)cccc1NC(=O)[C@@H](C)NC(N)=O ZINC000175346402 187478391 /nfs/dbraw/zinc/47/83/91/187478391.db2.gz DHMWZRJIVXQFPE-SSDOTTSWSA-N 0 0 239.250 1.129 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)c1c(Cl)cnn1C ZINC000228778014 351348432 /nfs/dbraw/zinc/34/84/32/351348432.db2.gz ILUJWKIIFDSVQH-LDWIPMOCSA-N 0 0 228.679 1.681 10 0 BDAERN Nc1cc(=O)[nH]c(SC2CCCCC2)n1 ZINC000034956548 351361788 /nfs/dbraw/zinc/36/17/88/351361788.db2.gz YETLIUNPPBFNOU-UHFFFAOYSA-N 0 0 225.317 1.777 10 0 BDAERN Cc1csc([C@H](N)c2ccns2)n1 ZINC000404412224 351431303 /nfs/dbraw/zinc/43/13/03/351431303.db2.gz KFFWTOGVVWWGHJ-SSDOTTSWSA-N 0 0 211.315 1.956 10 0 BDAERN C[C@@H](N1C(=S)N=NC1N)C(F)(F)F ZINC000307032897 351432801 /nfs/dbraw/zinc/43/28/01/351432801.db2.gz LIGOVFAEHJJGAQ-UWTATZPHSA-N 0 0 212.200 1.272 10 0 BDAERN NS(=O)(=O)[C@@H]1CCCC12CCCC2 ZINC000307038063 351436018 /nfs/dbraw/zinc/43/60/18/351436018.db2.gz GTHZVQWSZROSSX-MRVPVSSYSA-N 0 0 203.307 1.388 10 0 BDAERN CNC(=O)CNc1ccsc1Cl ZINC000307038962 351436955 /nfs/dbraw/zinc/43/69/55/351436955.db2.gz GMJGMLMEMXHSJY-UHFFFAOYSA-N 0 0 204.682 1.559 10 0 BDAERN COC(=O)Cc1cc(Br)ncc1F ZINC000307041733 351443928 /nfs/dbraw/zinc/44/39/28/351443928.db2.gz QAAWPEXWBRKLFM-UHFFFAOYSA-N 0 0 248.051 1.699 10 0 BDAERN COC(=O)Cc1cncc(Br)c1N ZINC000307044482 351446196 /nfs/dbraw/zinc/44/61/96/351446196.db2.gz XHPINVJMGUIXJO-UHFFFAOYSA-N 0 0 245.076 1.142 10 0 BDAERN O=C([O-])[C@]1([NH+]2CCCCC2)CC[C@@H]2C[C@@H]21 ZINC000307050158 351448017 /nfs/dbraw/zinc/44/80/17/351448017.db2.gz QUDJZZCHWCNECE-SCVCMEIPSA-N 0 0 209.289 1.726 10 0 BDAERN O=c1cncc(NCc2nccs2)[nH]1 ZINC000307056477 351456527 /nfs/dbraw/zinc/45/65/27/351456527.db2.gz CDJWSAOJWWYUQK-UHFFFAOYSA-N 0 0 208.246 1.251 10 0 BDAERN Clc1nsnc1NCc1ccno1 ZINC000231914867 351461814 /nfs/dbraw/zinc/46/18/14/351461814.db2.gz RQUIVYSLMQFWGF-UHFFFAOYSA-N 0 0 216.653 1.792 10 0 BDAERN Cc1ncn(-c2ncc(CO)s2)c1C ZINC000307065890 351462577 /nfs/dbraw/zinc/46/25/77/351462577.db2.gz RFLWZKZNNKTKRT-UHFFFAOYSA-N 0 0 209.274 1.438 10 0 BDAERN C[C@H]1SC(Nc2cncnc2)=N[C@H]1C ZINC000307001039 351413729 /nfs/dbraw/zinc/41/37/29/351413729.db2.gz BYXTWFYJLWYVIY-NKWVEPMBSA-N 0 0 208.290 1.768 10 0 BDAERN O=C(Nc1ccsc1Cl)OCCO ZINC000307016852 351422738 /nfs/dbraw/zinc/42/27/38/351422738.db2.gz PKVDTUCQSUPINW-UHFFFAOYSA-N 0 0 221.665 1.942 10 0 BDAERN CN(C)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000307019218 351423957 /nfs/dbraw/zinc/42/39/57/351423957.db2.gz RTEMCNURUFZBFH-ZDUSSCGKSA-N 0 0 220.316 1.407 10 0 BDAERN C[C@@H]1N=C(Nc2cnn(C)c2)S[C@H]1C ZINC000307019274 351423994 /nfs/dbraw/zinc/42/39/94/351423994.db2.gz RYKGPYXCBWMIHY-BQBZGAKWSA-N 0 0 210.306 1.712 10 0 BDAERN C[C@@H]1CN(C2=NC(=O)CS2)CCS1 ZINC000307146323 351499209 /nfs/dbraw/zinc/49/92/09/351499209.db2.gz NHQYGUMJERUPEE-ZCFIWIBFSA-N 0 0 216.331 1.790 10 0 BDAERN CC(C)OCn1nc(N)nc1Br ZINC000307143734 351502158 /nfs/dbraw/zinc/50/21/58/351502158.db2.gz LDJZRFZDFCKEHO-UHFFFAOYSA-N 0 0 235.085 1.005 10 0 BDAERN CSc1ccc(N[C@H](C)[C@H](C)O)nn1 ZINC000307144656 351502356 /nfs/dbraw/zinc/50/23/56/351502356.db2.gz IISBMQFTWXHLGY-RQJHMYQMSA-N 0 0 213.306 1.380 10 0 BDAERN C[C@]1(O)CCC[C@@H]1Sc1ccncn1 ZINC000307148995 351503009 /nfs/dbraw/zinc/50/30/09/351503009.db2.gz QKIYQCUPJVUYGN-WPRPVWTQSA-N 0 0 210.302 1.872 10 0 BDAERN Clc1cncc(N2CCC[C@@]23CCOC3)n1 ZINC000309434593 180599460 /nfs/dbraw/zinc/59/94/60/180599460.db2.gz ZUBOCMIFTMLHLD-NSHDSACASA-N 0 0 239.706 1.889 10 0 BDAERN COCC(=O)c1coc(Br)c1 ZINC000307099168 351477550 /nfs/dbraw/zinc/47/75/50/351477550.db2.gz FPQRTJUGZUHBGE-UHFFFAOYSA-N 0 0 219.034 1.871 10 0 BDAERN Nc1c(Cl)cnn1Cc1ccns1 ZINC000404485937 351479264 /nfs/dbraw/zinc/47/92/64/351479264.db2.gz LHCWUTUQXFTVNS-UHFFFAOYSA-N 0 0 214.681 1.624 10 0 BDAERN CC1(C)SC[C@H]1n1cnnc1Cl ZINC000307161848 351524891 /nfs/dbraw/zinc/52/48/91/351524891.db2.gz KUDIQXXXSZWSSJ-RXMQYKEDSA-N 0 0 203.698 1.998 10 0 BDAERN CO[C@@H]1CCCC[C@@]1(O)c1cscn1 ZINC000307163314 351528134 /nfs/dbraw/zinc/52/81/34/351528134.db2.gz LUSLYHMEAWOFSW-NXEZZACHSA-N 0 0 213.302 1.920 10 0 BDAERN CN[C@H](c1ccsn1)c1cnccn1 ZINC000307165909 351533300 /nfs/dbraw/zinc/53/33/00/351533300.db2.gz NDYGYHVUPRHIQR-SECBINFHSA-N 0 0 206.274 1.242 10 0 BDAERN Cn1c(=O)[nH]c2nc(Cl)c(Cl)cc21 ZINC000000269049 180609610 /nfs/dbraw/zinc/60/96/10/180609610.db2.gz PDMPYMDEXHOLPC-UHFFFAOYSA-N 0 0 218.043 1.568 10 0 BDAERN FC(F)CNC1=N[C@]2(CCOC2)CS1 ZINC000307169771 351545826 /nfs/dbraw/zinc/54/58/26/351545826.db2.gz ZBMIWNIFLOQLHC-QMMMGPOBSA-N 0 0 222.260 1.103 10 0 BDAERN [NH3+]Cc1ncc(Br)cc1[O-] ZINC000300863457 363075052 /nfs/dbraw/zinc/07/50/52/363075052.db2.gz GTPFEHLBOSZTLZ-UHFFFAOYSA-N 0 0 203.039 1.008 10 0 BDAERN Cc1cc(C)nc(SC(C)(C)CO)n1 ZINC000307185603 351586199 /nfs/dbraw/zinc/58/61/99/351586199.db2.gz SHUBHPBAFJAYNI-UHFFFAOYSA-N 0 0 212.318 1.956 10 0 BDAERN CC(=O)Nc1ccc(-c2nc(N)n[nH]2)cc1 ZINC000033867863 187495483 /nfs/dbraw/zinc/49/54/83/187495483.db2.gz IQSSSIISFULBIM-UHFFFAOYSA-N 0 0 217.232 1.012 10 0 BDAERN CS(C)(=O)=Nc1ccc(N)cc1F ZINC000307192476 351594238 /nfs/dbraw/zinc/59/42/38/351594238.db2.gz CUNHABXMEUWTLW-UHFFFAOYSA-N 0 0 202.254 1.767 10 0 BDAERN Cc1nn(C)cc1C(=O)[C@@H](N)C(C)(C)C ZINC000307195469 351596255 /nfs/dbraw/zinc/59/62/55/351596255.db2.gz MDPKHBXNQRCZMF-SNVBAGLBSA-N 0 0 209.293 1.285 10 0 BDAERN Cc1c(NC(=O)[C@H]2CC[C@H](C)O2)cnn1C ZINC000177720901 366025386 /nfs/dbraw/zinc/02/53/86/366025386.db2.gz LOCOBHDTUQVDIH-OIBJUYFYSA-N 0 0 223.276 1.235 10 0 BDAERN Cc1cc(Cl)nc(N=[S@](C)(N)=O)n1 ZINC000404602751 351601440 /nfs/dbraw/zinc/60/14/40/351601440.db2.gz JRGYPCLWDLOLSE-ZDUSSCGKSA-N 0 0 220.685 1.041 10 0 BDAERN C[S@](=O)Nc1c(Cl)ncnc1Cl ZINC000307206188 351607987 /nfs/dbraw/zinc/60/79/87/351607987.db2.gz HIKOOWVQNZLLAK-LBPRGKRZSA-N 0 0 226.088 1.489 10 0 BDAERN Brc1ncc2sncc2n1 ZINC000082370086 187488950 /nfs/dbraw/zinc/48/89/50/187488950.db2.gz UXJKOGQNKCWHBI-UHFFFAOYSA-N 0 0 216.063 1.849 10 0 BDAERN OC[C@H]1C[C@@H]1Nc1ncc(Br)s1 ZINC000307221966 351646245 /nfs/dbraw/zinc/64/62/45/351646245.db2.gz QGOPQZZMNWBYAJ-UHNVWZDZSA-N 0 0 249.133 1.698 10 0 BDAERN Cc1cc(Br)cc(NCC(N)=O)c1 ZINC000232067600 351614890 /nfs/dbraw/zinc/61/48/90/351614890.db2.gz WVLGHMGPDIYXMB-UHFFFAOYSA-N 0 0 243.104 1.655 10 0 BDAERN COCc1ccc(-c2nsc(N)n2)o1 ZINC000307216224 351619709 /nfs/dbraw/zinc/61/97/09/351619709.db2.gz BOPFUQADBYDHOL-UHFFFAOYSA-N 0 0 211.246 1.527 10 0 BDAERN Cn1cc(C(=O)N2CCO[C@H]3CCCC[C@H]32)cn1 ZINC000046493633 180631854 /nfs/dbraw/zinc/63/18/54/180631854.db2.gz JWQBEHVXBORHNB-NEPJUHHUSA-N 0 0 249.314 1.204 10 0 BDAERN Nc1ccc2c(c1)C[C@@H](O)[C@H](C1CCOCC1)N2 ZINC000725268707 538101071 /nfs/dbraw/zinc/10/10/71/538101071.db2.gz ZQGFXUYHSWZRMD-KGLIPLIRSA-N 0 0 248.326 1.393 10 0 BDAERN Nc1ccc2c(c1)C[C@@H](O)[C@@H](C1CCOCC1)N2 ZINC000725268709 538101087 /nfs/dbraw/zinc/10/10/87/538101087.db2.gz ZQGFXUYHSWZRMD-ZIAGYGMSSA-N 0 0 248.326 1.393 10 0 BDAERN CC(Cl)(Cl)C(=O)Nc1csnn1 ZINC000307244074 351748825 /nfs/dbraw/zinc/74/88/25/351748825.db2.gz KTOVGNOSNWMPHP-UHFFFAOYSA-N 0 0 226.088 1.670 10 0 BDAERN CS[C@H]1CCN(Cc2csc(N)n2)C1 ZINC000307243654 351750008 /nfs/dbraw/zinc/75/00/08/351750008.db2.gz KHPLLGHFQULGAT-QMMMGPOBSA-N 0 0 229.374 1.663 10 0 BDAERN Cn1cc(C(=O)Nc2nc[nH]n2)c2ccccc21 ZINC000057846616 180634919 /nfs/dbraw/zinc/63/49/19/180634919.db2.gz LFRHLSHDORPCTA-UHFFFAOYSA-N 0 0 241.254 1.549 10 0 BDAERN O[C@@H](Cc1csnn1)C1CC(F)(F)C1 ZINC000307253021 351782932 /nfs/dbraw/zinc/78/29/32/351782932.db2.gz UJJPUKZAGYWRIU-ZETCQYMHSA-N 0 0 220.244 1.487 10 0 BDAERN COc1nc(Cl)nc(N[C@@H]2CC[C@H]2C)n1 ZINC000307253004 351783292 /nfs/dbraw/zinc/78/32/92/351783292.db2.gz UHOIYKITMJZAAC-PHDIDXHHSA-N 0 0 228.683 1.744 10 0 BDAERN Cc1nc(CS(C)(=O)=O)sc1[C@@H](C)O ZINC000052789360 351788116 /nfs/dbraw/zinc/78/81/16/351788116.db2.gz JXEDAILAULDLGK-ZCFIWIBFSA-N 0 0 235.330 1.049 10 0 BDAERN COC1([C@@H]2[NH2+]C[C@H](C)S2)CCCC1 ZINC000307256795 351793278 /nfs/dbraw/zinc/79/32/78/351793278.db2.gz PIYBVFUVPANRCB-DTWKUNHWSA-N 0 0 201.335 1.997 10 0 BDAERN Cc1cn(Cc2nnsc2Cl)ccc1=O ZINC000307258260 351798723 /nfs/dbraw/zinc/79/87/23/351798723.db2.gz COHPTZFXMZDDLF-UHFFFAOYSA-N 0 0 241.703 1.710 10 0 BDAERN Cn1cc(C(=O)[C@@H]2CCC(F)(F)C2)nn1 ZINC000307259027 351800029 /nfs/dbraw/zinc/80/00/29/351800029.db2.gz CGDJXLJWWBMQLB-ZCFIWIBFSA-N 0 0 215.203 1.433 10 0 BDAERN C[C@H]1COCC[C@@H]1C(=O)c1ccsn1 ZINC000307275350 351831057 /nfs/dbraw/zinc/83/10/57/351831057.db2.gz QLLOSADWNGBYBI-YUMQZZPRSA-N 0 0 211.286 1.998 10 0 BDAERN Cc1scc(CNC(N)=S)c1C ZINC000307279867 351835152 /nfs/dbraw/zinc/83/51/52/351835152.db2.gz XUTRFPUYTYEKBW-UHFFFAOYSA-N 0 0 200.332 1.698 10 0 BDAERN O=C1CN[C@H](c2sccc2Br)N1 ZINC000307307656 351940105 /nfs/dbraw/zinc/94/01/05/351940105.db2.gz ZCMGWZDWLRMGQV-ZETCQYMHSA-N 0 0 247.117 1.229 10 0 BDAERN CC[S@](=O)Nc1cc(Cl)ccn1 ZINC000307317331 351991229 /nfs/dbraw/zinc/99/12/29/351991229.db2.gz KLXDPDNRPXJFTM-LBPRGKRZSA-N 0 0 204.682 1.831 10 0 BDAERN Cc1nnsc1[C@H]1NC(C)(C)CS1 ZINC000307318930 351991314 /nfs/dbraw/zinc/99/13/14/351991314.db2.gz RMZTYVHUKFSSNN-ZETCQYMHSA-N 0 0 215.347 1.960 10 0 BDAERN COCC(=O)c1nscc1Br ZINC000404755951 352046807 /nfs/dbraw/zinc/04/68/07/352046807.db2.gz FMCCWBOGSHXGSY-UHFFFAOYSA-N 0 0 236.090 1.735 10 0 BDAERN O=C1NCCn2c(Cl)c(Br)cc21 ZINC000307323082 352018623 /nfs/dbraw/zinc/01/86/23/352018623.db2.gz IVOFUEOGTNOXHP-UHFFFAOYSA-N 0 0 249.495 1.647 10 0 BDAERN C[C@@H]1N=C([C@H]2CCC(F)(F)C2)NC1=O ZINC000300906484 363115900 /nfs/dbraw/zinc/11/59/00/363115900.db2.gz OGTLIUPJUBNHRI-WDSKDSINSA-N 0 0 202.204 1.339 10 0 BDAERN CS[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)[O-])CC1 ZINC000300890592 363109777 /nfs/dbraw/zinc/10/97/77/363109777.db2.gz UNKSWKZCLSBKAD-DTWKUNHWSA-N 0 0 217.334 1.677 10 0 BDAERN CC(C)(C)NC(=O)NCc1cccc(N)n1 ZINC000725269997 538102190 /nfs/dbraw/zinc/10/21/90/538102190.db2.gz BBWAHPCVZREIAW-UHFFFAOYSA-N 0 0 222.292 1.262 10 0 BDAERN CCC(=O)C1=C(O)CCC2(C1)OCCO2 ZINC000223955739 538102351 /nfs/dbraw/zinc/10/23/51/538102351.db2.gz JCTDBKZIGOBELZ-MRVPVSSYSA-N 0 0 212.245 1.078 10 0 BDAERN CC(C)(C)OC(=O)Cn1cc(C=O)cn1 ZINC000222358774 363177138 /nfs/dbraw/zinc/17/71/38/363177138.db2.gz SJNAMOCXEOEILI-UHFFFAOYSA-N 0 0 210.233 1.037 10 0 BDAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CS[C@H](C)C1 ZINC000252157561 363182168 /nfs/dbraw/zinc/18/21/68/363182168.db2.gz PIYPWGSMSADCFZ-BWZBUEFSSA-N 0 0 203.307 1.285 10 0 BDAERN CCC[C@H](C)C(=O)NCc1cccc(N)n1 ZINC000725270539 538102729 /nfs/dbraw/zinc/10/27/29/538102729.db2.gz LUEOCDALDVJNGK-VIFPVBQESA-N 0 0 221.304 1.716 10 0 BDAERN CCOC(=O)[C@H]1CCC(=O)C[C@@H]1C(F)F ZINC000725271412 538102990 /nfs/dbraw/zinc/10/29/90/538102990.db2.gz MLAGCGJBGXPTOS-YUMQZZPRSA-N 0 0 220.215 1.800 10 0 BDAERN Nc1cncc2[nH]cc(Br)c21 ZINC000044713228 352384185 /nfs/dbraw/zinc/38/41/85/352384185.db2.gz XAANPYKVSDQXHT-UHFFFAOYSA-N 0 0 212.050 1.908 10 0 BDAERN CC[S@@](N)(=O)=Nc1ccc(Cl)nc1 ZINC000404784856 352430343 /nfs/dbraw/zinc/43/03/43/352430343.db2.gz IIPPONXAUDQRFO-ZDUSSCGKSA-N 0 0 219.697 1.728 10 0 BDAERN O=[S@](Cc1csnn1)c1cccc(F)c1 ZINC000307374555 352471337 /nfs/dbraw/zinc/47/13/37/352471337.db2.gz TVCREBHNJBNYRI-OAHLLOKOSA-N 0 0 242.300 1.985 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]12C[C@H](C)[C@@H]2C ZINC000307373805 352473275 /nfs/dbraw/zinc/47/32/75/352473275.db2.gz 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Nc1c[nH]nc1NC(=O)NCc1ccccc1 ZINC000232303034 352610313 /nfs/dbraw/zinc/61/03/13/352610313.db2.gz FTKRUEAOHNUCJX-UHFFFAOYSA-N 0 0 231.259 1.314 10 0 BDAERN CSC[C@](C)(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300396730 352562251 /nfs/dbraw/zinc/56/22/51/352562251.db2.gz OCMUYVSBLOOIKU-DTHBNOIPSA-N 0 0 243.372 1.263 10 0 BDAERN Nc1cc(-c2nscc2Br)on1 ZINC000404811656 352567073 /nfs/dbraw/zinc/56/70/73/352567073.db2.gz ZGEXLBSQFCKMTQ-UHFFFAOYSA-N 0 0 246.089 1.973 10 0 BDAERN OCc1c[nH]c([C@H]2CCC(F)(F)C2)n1 ZINC000300803022 352575287 /nfs/dbraw/zinc/57/52/87/352575287.db2.gz BAYNUKZBMBSWKH-LURJTMIESA-N 0 0 202.204 1.805 10 0 BDAERN CC[NH2+][C@@H]1CCCCn2nc(C(=O)[O-])cc21 ZINC000725272850 538104653 /nfs/dbraw/zinc/10/46/53/538104653.db2.gz NGAJEPFWUBVJKK-MRVPVSSYSA-N 0 0 223.276 1.416 10 0 BDAERN O=C1Cc2cc(CO)c(Br)cc2N1 ZINC000300939499 352579768 /nfs/dbraw/zinc/57/97/68/352579768.db2.gz DGBZQTDYHIIZJG-UHFFFAOYSA-N 0 0 242.072 1.436 10 0 BDAERN O=c1[nH]ccn1-c1cncc(Br)c1 ZINC000300955588 352580558 /nfs/dbraw/zinc/58/05/58/352580558.db2.gz OSONALCQAFXZSQ-UHFFFAOYSA-N 0 0 240.060 1.323 10 0 BDAERN C[C@H](CNc1cnnc(Cl)c1)[S@@](C)=O ZINC000229119667 352583814 /nfs/dbraw/zinc/58/38/14/352583814.db2.gz ABZOPXMDRVIMEW-RWBAJPLHSA-N 0 0 233.724 1.309 10 0 BDAERN COc1nc(-c2nccc(N)n2)cs1 ZINC000307531248 352638533 /nfs/dbraw/zinc/63/85/33/352638533.db2.gz UDEQQAXLVVCGDP-UHFFFAOYSA-N 0 0 208.246 1.191 10 0 BDAERN CCc1ccc(C[C@H]2CCNC2=O)s1 ZINC000133887357 352642374 /nfs/dbraw/zinc/64/23/74/352642374.db2.gz UYRCQHDKFWPRRC-MRVPVSSYSA-N 0 0 209.314 1.989 10 0 BDAERN Cn1cnc(I)c1Cl ZINC000004547845 180769631 /nfs/dbraw/zinc/76/96/31/180769631.db2.gz LXIBLUUEGGPTAC-UHFFFAOYSA-N 0 0 242.447 1.678 10 0 BDAERN CSC1([C@H](O)c2c(C)cnn2C)CC1 ZINC000307539659 352643991 /nfs/dbraw/zinc/64/39/91/352643991.db2.gz UYUPFOQNCSCKGO-SECBINFHSA-N 0 0 212.318 1.658 10 0 BDAERN C[C@H]1C[C@@H]1C(=O)Nc1nc(Cl)ncc1F ZINC000307543424 352644994 /nfs/dbraw/zinc/64/49/94/352644994.db2.gz 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BDAERN CC[C@](C)(C(C)=O)N1CCOCC1(C)C ZINC000307622075 352692503 /nfs/dbraw/zinc/69/25/03/352692503.db2.gz CIGJCKUXURFECX-GFCCVEGCSA-N 0 0 213.321 1.855 10 0 BDAERN Cc1nc([C@H]([NH3+])C2(C(=O)[O-])CCC2)cs1 ZINC000307627623 352708046 /nfs/dbraw/zinc/70/80/46/352708046.db2.gz RXIQAOWCCZXDFV-QMMMGPOBSA-N 0 0 226.301 1.706 10 0 BDAERN Cn1ncc([C@@H](N)c2sccc2Cl)n1 ZINC000307641904 352734973 /nfs/dbraw/zinc/73/49/73/352734973.db2.gz KCHSULUTPCYAPR-SSDOTTSWSA-N 0 0 228.708 1.578 10 0 BDAERN COC(=O)c1c(F)cc(N)cc1Cl ZINC000114602609 538105285 /nfs/dbraw/zinc/10/52/85/538105285.db2.gz ZONCHFWDDLYREM-UHFFFAOYSA-N 0 0 203.600 1.848 10 0 BDAERN CC[C@@H]1CN(Cc2csnn2)CCC1=O ZINC000307658656 352744524 /nfs/dbraw/zinc/74/45/24/352744524.db2.gz AULJBOYVGKZCBW-MRVPVSSYSA-N 0 0 225.317 1.339 10 0 BDAERN CCNS(=O)(=O)c1cccc2c1O[C@@H](C)C2 ZINC000725273450 538105100 /nfs/dbraw/zinc/10/51/00/538105100.db2.gz DFPNSTGAGYTQMF-QMMMGPOBSA-N 0 0 241.312 1.308 10 0 BDAERN C=C(Cl)C(=O)N[C@@]1(C)CCO[C@H]1C ZINC000307675217 352753405 /nfs/dbraw/zinc/75/34/05/352753405.db2.gz FDCGXQABIWCDGK-CBAPKCEASA-N 0 0 203.669 1.423 10 0 BDAERN OCc1cnc(NC2CC2)c(Br)c1 ZINC000307676909 352754477 /nfs/dbraw/zinc/75/44/77/352754477.db2.gz IFCNODFMINAIEH-UHFFFAOYSA-N 0 0 243.104 1.911 10 0 BDAERN CO[C@@H]1CCCC[C@@H]1n1cc(C=O)nn1 ZINC000307679767 352754661 /nfs/dbraw/zinc/75/46/61/352754661.db2.gz NHSOGZIUAXWMHU-VHSXEESVSA-N 0 0 209.249 1.221 10 0 BDAERN O=C(N[C@@H]1[C@@H]2CCC[C@@H]21)C(F)(F)Cl ZINC000307679305 352756560 /nfs/dbraw/zinc/75/65/60/352756560.db2.gz MEIGASAUKWAUMK-FPFOFBBKSA-N 0 0 209.623 1.733 10 0 BDAERN COc1ccc([C@H](N)c2cnns2)s1 ZINC000307684811 352864549 /nfs/dbraw/zinc/86/45/49/352864549.db2.gz WQYGZCMZRCASRP-QMMMGPOBSA-N 0 0 227.314 1.656 10 0 BDAERN Cc1ncsc1NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000334299303 352919609 /nfs/dbraw/zinc/91/96/09/352919609.db2.gz QKAXVCNCOWWAIL-XPUUQOCRSA-N 0 0 226.301 1.958 10 0 BDAERN CO[C@H]1C[C@@H](CNC(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000638805251 352980364 /nfs/dbraw/zinc/98/03/64/352980364.db2.gz GUKRZWIITMINPT-NTZNESFSSA-N 0 0 240.347 1.060 10 0 BDAERN Cc1cc(SCCO)nc(Cl)n1 ZINC000052815239 352988544 /nfs/dbraw/zinc/98/85/44/352988544.db2.gz RHZLMCBZTWTJDT-UHFFFAOYSA-N 0 0 204.682 1.523 10 0 BDAERN Cn1ncc(Cl)c1I ZINC000075843638 180819063 /nfs/dbraw/zinc/81/90/63/180819063.db2.gz YNAIJQPDBMCIMK-UHFFFAOYSA-N 0 0 242.447 1.678 10 0 BDAERN Cc1cnc([C@@H](C)NCc2ccc(CO)o2)o1 ZINC000231531636 538106613 /nfs/dbraw/zinc/10/66/13/538106613.db2.gz AJBBQIHQPVNQGL-SECBINFHSA-N 0 0 236.271 1.919 10 0 BDAERN OC[C@H](NO)c1ccc(Br)cc1 ZINC000306517565 353021043 /nfs/dbraw/zinc/02/10/43/353021043.db2.gz APFUOUSZESBXHD-QMMMGPOBSA-N 0 0 232.077 1.461 10 0 BDAERN COc1ccncc1C(=O)[C@@H]1CCOC1 ZINC000306728689 353036781 /nfs/dbraw/zinc/03/67/81/353036781.db2.gz NRZNNKSTXQTGLJ-MRVPVSSYSA-N 0 0 207.229 1.309 10 0 BDAERN C[C@H]1CC[C@@H](O)CN1c1ccc(C=O)s1 ZINC000306578544 353026359 /nfs/dbraw/zinc/02/63/59/353026359.db2.gz MHRVICBXHKQYFN-DTWKUNHWSA-N 0 0 225.313 1.910 10 0 BDAERN CC1(CCNc2ncns2)OCCO1 ZINC000306393054 353008758 /nfs/dbraw/zinc/00/87/58/353008758.db2.gz COZSHPPPAPFCOL-UHFFFAOYSA-N 0 0 215.278 1.103 10 0 BDAERN COC(=O)Cc1ccc(F)c(Br)n1 ZINC000307328488 353068932 /nfs/dbraw/zinc/06/89/32/353068932.db2.gz KMIOKWPCHZLKEG-UHFFFAOYSA-N 0 0 248.051 1.699 10 0 BDAERN C[S@@](=O)Nc1ncccc1Br ZINC000306771528 353037801 /nfs/dbraw/zinc/03/78/01/353037801.db2.gz CLBJPZSZZHUTKW-LLVKDONJSA-N 0 0 235.106 1.550 10 0 BDAERN Cc1nnc(-c2ncncc2Br)[nH]1 ZINC000306981817 353049045 /nfs/dbraw/zinc/04/90/45/353049045.db2.gz IKCGNKPJHFTJQW-UHFFFAOYSA-N 0 0 240.064 1.333 10 0 BDAERN [NH3+][C@H](CN1CCOCC1)c1ccsc1 ZINC000307023622 353050265 /nfs/dbraw/zinc/05/02/65/353050265.db2.gz VNVWOTNBZPIECV-SNVBAGLBSA-N 0 0 212.318 1.080 10 0 BDAERN COCCNc1c(N)c[nH+]cc1Cl ZINC000307117104 353056066 /nfs/dbraw/zinc/05/60/66/353056066.db2.gz CCHQGHVMTHQFHE-UHFFFAOYSA-N 0 0 201.657 1.376 10 0 BDAERN O=C(NCC1CC1)N[C@@H]1CCCCC[C@H]1O ZINC000334424852 353103820 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/nfs/dbraw/zinc/88/01/05/384880105.db2.gz DEIPVGZAPAFGLO-SCZZXKLOSA-N 0 0 219.288 1.358 10 0 BDAERN Cc1cnn([C@H]2CCCN(C(=O)C3CC3)C2)c1 ZINC000105856499 384885345 /nfs/dbraw/zinc/88/53/45/384885345.db2.gz RWNFWDWYVVIIJE-LBPRGKRZSA-N 0 0 233.315 1.765 10 0 BDAERN [NH3+]Cc1nc(COc2ccc(F)cc2F)n[nH]1 ZINC000072236536 384840558 /nfs/dbraw/zinc/84/05/58/384840558.db2.gz GLUPKHJVGREHIT-UHFFFAOYSA-N 0 0 240.213 1.121 10 0 BDAERN COC(=O)Cn1cc(C)c(=O)c2cc(C)ccc21 ZINC000072236996 384842038 /nfs/dbraw/zinc/84/20/38/384842038.db2.gz ODCPPGFHGRJUIO-UHFFFAOYSA-N 0 0 245.278 1.791 10 0 BDAERN CC[C@H]1C[C@H]1Nc1nc(COC)ns1 ZINC000301500870 384888431 /nfs/dbraw/zinc/88/84/31/384888431.db2.gz GAUAOMJTDYBPMX-NKWVEPMBSA-N 0 0 213.306 1.895 10 0 BDAERN Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)s1 ZINC000084225611 384849102 /nfs/dbraw/zinc/84/91/02/384849102.db2.gz QVGCQDDDJYZHDF-UWVGGRQHSA-N 0 0 239.340 1.947 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1cc(Cl)c[nH]1 ZINC000295940704 384864170 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/nfs/dbraw/zinc/38/95/68/385389568.db2.gz LVPPYMUUZHINEV-CBAPKCEASA-N 0 0 229.370 1.851 10 0 BDAERN CCC1(C(=O)N2CCO[C@@H](CO)C2)CCCC1 ZINC000168326461 385362944 /nfs/dbraw/zinc/36/29/44/385362944.db2.gz LYSYEAFRZCZCFF-LLVKDONJSA-N 0 0 241.331 1.177 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(O)cc1O ZINC000179476385 385377057 /nfs/dbraw/zinc/37/70/57/385377057.db2.gz JSUWEAKJFBDMIZ-MUWHJKNJSA-N 0 0 207.229 1.236 10 0 BDAERN N#Cc1nccc(Br)c1[N+](=O)[O-] ZINC000165369192 385380536 /nfs/dbraw/zinc/38/05/36/385380536.db2.gz QZBHZXGQHXOCRT-UHFFFAOYSA-N 0 0 228.005 1.624 10 0 BDAERN CC(C)[C@H](C)NC(=O)N1CCO[C@H](C)[C@H]1C ZINC000158002130 385324744 /nfs/dbraw/zinc/32/47/44/385324744.db2.gz UMFXSXXYDHLYJS-HBNTYKKESA-N 0 0 228.336 1.850 10 0 BDAERN COCc1nnc(N[C@@H]2CCO[C@H]2C)s1 ZINC000309067653 385392715 /nfs/dbraw/zinc/39/27/15/385392715.db2.gz AXVJPPWUJQSWJR-NKWVEPMBSA-N 0 0 229.305 1.274 10 0 BDAERN CN(C)c1ccc(-n2nnc3cccnc32)cc1 ZINC000169321752 385411797 /nfs/dbraw/zinc/41/17/97/385411797.db2.gz FAQSLGDMCUMNHS-UHFFFAOYSA-N 0 0 239.282 1.882 10 0 BDAERN N#CNC(=O)c1cccc(F)c1Br ZINC000155931445 385421626 /nfs/dbraw/zinc/42/16/26/385421626.db2.gz HPUFVRKXLOMOQK-UHFFFAOYSA-N 0 0 243.035 1.799 10 0 BDAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CCCC1 ZINC000194624075 385442964 /nfs/dbraw/zinc/44/29/64/385442964.db2.gz TWOZYALFTCUZSM-GHMZBOCLSA-N 0 0 219.284 1.880 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)NCCc1cccs1 ZINC000170808931 385447736 /nfs/dbraw/zinc/44/77/36/385447736.db2.gz WCELWYTWUXZCSX-SCZZXKLOSA-N 0 0 224.329 1.998 10 0 BDAERN Cc1ccc(C)c(C[N@@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000179175389 385447883 /nfs/dbraw/zinc/44/78/83/385447883.db2.gz SZUGTOSBCJLVJS-KGLIPLIRSA-N 0 0 235.327 1.231 10 0 BDAERN CSCCc1nc(Br)no1 ZINC000156578362 385458272 /nfs/dbraw/zinc/45/82/72/385458272.db2.gz BLQDZLIHRCIMKI-UHFFFAOYSA-N 0 0 223.095 1.738 10 0 BDAERN C[C@](N)(c1ccc(F)cn1)C(F)(F)F ZINC000156472123 385455477 /nfs/dbraw/zinc/45/54/77/385455477.db2.gz 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/nfs/dbraw/zinc/88/42/53/176884253.db2.gz BZTWIUZECXAIRM-VIFPVBQESA-N 0 0 202.261 1.656 10 0 BDAERN C[C@H](Nc1cccc(F)c1)C(=O)N(C)C ZINC000058342043 176935047 /nfs/dbraw/zinc/93/50/47/176935047.db2.gz JRTNGHYYHCQNCE-QMMMGPOBSA-N 0 0 210.252 1.714 10 0 BDAERN C[C@H](Nc1nccc2sccc21)C(N)=O ZINC000035795443 176939416 /nfs/dbraw/zinc/93/94/16/176939416.db2.gz ZOOQKJFCKPTBGT-LURJTMIESA-N 0 0 221.285 1.582 10 0 BDAERN C[C@H](O)C[C@]1(O)C(=O)Nc2c1cccc2Cl ZINC000026465005 177001881 /nfs/dbraw/zinc/00/18/81/177001881.db2.gz BOAUPRZGTMCUJO-UPONEAKYSA-N 0 0 241.674 1.251 10 0 BDAERN C[C@@H](NC(=O)[C@H]1CCCCS1)[C@H](C)O ZINC000306889354 177004066 /nfs/dbraw/zinc/00/40/66/177004066.db2.gz XJJNJIBIKSOCSP-HRDYMLBCSA-N 0 0 217.334 1.158 10 0 BDAERN C[C@@H](NC(=O)c1ccccc1F)[C@H](C)O ZINC000307585837 177004106 /nfs/dbraw/zinc/00/41/06/177004106.db2.gz NILACGLOKVFROD-SFYZADRCSA-N 0 0 211.236 1.325 10 0 BDAERN C[C@@H](NC(=O)c1ccncc1Cl)[C@H](C)O ZINC000307598177 177004861 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/nfs/dbraw/zinc/55/83/06/582558306.db2.gz VKDNNYKVIIRTAH-UWVGGRQHSA-N 0 0 220.272 1.086 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc2nccnc21 ZINC000757194033 582558442 /nfs/dbraw/zinc/55/84/42/582558442.db2.gz VITGMBUGGULELN-VHSXEESVSA-N 0 0 243.266 1.017 10 0 BDAERN C[C@@H]1CNc2cc(C(F)(F)F)nn2C1 ZINC000235328598 582559402 /nfs/dbraw/zinc/55/94/02/582559402.db2.gz AHUVOIHVRPTOHE-RXMQYKEDSA-N 0 0 205.183 1.964 10 0 BDAERN O=Cc1cccc([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)c1 ZINC000757218024 582562642 /nfs/dbraw/zinc/56/26/42/582562642.db2.gz USQBOOYCQMZOHG-NWDGAFQWSA-N 0 0 233.267 1.277 10 0 BDAERN O=Cc1ccc([C@@H]2CC[C@H](C(=O)[O-])[NH2+]C2)s1 ZINC000757220300 582562650 /nfs/dbraw/zinc/56/26/50/582562650.db2.gz YCSQCKFRBATQCW-VXNVDRBHSA-N 0 0 239.296 1.481 10 0 BDAERN CC(=O)c1ccc([C@@H]2CCC[NH2+][C@H]2C(=O)[O-])cc1 ZINC000757218563 582562785 /nfs/dbraw/zinc/56/27/85/582562785.db2.gz WHIZOTHXMXMMPC-QWHCGFSZSA-N 0 0 247.294 1.809 10 0 BDAERN C[C@@H]1C[C@@H](C(F)(F)F)n2nc(CO)nc2N1 ZINC000235353028 582565754 /nfs/dbraw/zinc/56/57/54/582565754.db2.gz BJKGSENCEWMXHY-UHNVWZDZSA-N 0 0 236.197 1.078 10 0 BDAERN C[C@H]1CCn2nc3cc(N)ccc3c2N1 ZINC000235714997 582604963 /nfs/dbraw/zinc/60/49/63/582604963.db2.gz DVJBMHXNEANJHO-ZETCQYMHSA-N 0 0 202.261 1.823 10 0 BDAERN C[C@H]1CCn2nc([C@@H]3CCCO3)nc2N1 ZINC000235714287 582605196 /nfs/dbraw/zinc/60/51/96/582605196.db2.gz LUARMIGFJZKBDO-YUMQZZPRSA-N 0 0 208.265 1.334 10 0 BDAERN Cc1cccc([C@@H]2CCNc3ncnn32)c1 ZINC000236007340 582635586 /nfs/dbraw/zinc/63/55/86/582635586.db2.gz XTDIRZHCSYNTQX-NSHDSACASA-N 0 0 214.272 1.992 10 0 BDAERN Cn1cc([C@H]2CCNc3ccnn32)cn1 ZINC000236113652 582639140 /nfs/dbraw/zinc/63/91/40/582639140.db2.gz BSQIJLHOQGVFSN-SECBINFHSA-N 0 0 203.249 1.022 10 0 BDAERN NC(=O)c1cnn2c1NC[C@@H]1CCCC[C@H]12 ZINC000236252914 582643050 /nfs/dbraw/zinc/64/30/50/582643050.db2.gz BJKUMWWQUBDWFV-IONNQARKSA-N 0 0 220.276 1.139 10 0 BDAERN NC(=O)c1cnn2c1NC[C@H]1CCCC[C@@H]12 ZINC000236254905 582643356 /nfs/dbraw/zinc/64/33/56/582643356.db2.gz BJKUMWWQUBDWFV-APPZFPTMSA-N 0 0 220.276 1.139 10 0 BDAERN Nc1cnn2c1NCC[C@H]2c1ccsc1 ZINC000236376891 582654144 /nfs/dbraw/zinc/65/41/44/582654144.db2.gz KYGYCQJYNJGBDB-VIFPVBQESA-N 0 0 220.301 1.932 10 0 BDAERN CCOCCn1cc(Br)c(N)n1 ZINC000040516275 582676061 /nfs/dbraw/zinc/67/60/61/582676061.db2.gz OKGOFYVXJOHIEC-UHFFFAOYSA-N 0 0 234.097 1.264 10 0 BDAERN CCn1nc(C(=O)OC)c(C(C)(C)C)c1N ZINC000258016911 582688254 /nfs/dbraw/zinc/68/82/54/582688254.db2.gz FKZOYKWPHRRDMB-UHFFFAOYSA-N 0 0 225.292 1.569 10 0 BDAERN CC[C@@H](C)C(=O)C[C@H](C(=O)OC)C(=O)C1CC1 ZINC000725248391 582738980 /nfs/dbraw/zinc/73/89/80/582738980.db2.gz TWZZHSCOJQXRNQ-SCZZXKLOSA-N 0 0 240.299 1.760 10 0 BDAERN Nc1cn(C2CCC2)cc(Br)c1=O ZINC000725249735 582743087 /nfs/dbraw/zinc/74/30/87/582743087.db2.gz DOUBXHDARIRWLV-UHFFFAOYSA-N 0 0 243.104 1.918 10 0 BDAERN C[C@H](OC(=O)CCn1cccn1)c1cccnc1 ZINC000113684553 588849887 /nfs/dbraw/zinc/84/98/87/588849887.db2.gz FRBKORPLPUWQMZ-NSHDSACASA-N 0 0 245.282 1.973 10 0 BDAERN C[C@@]([NH3+])(CCCn1cc(Cl)cn1)C(=O)[O-] ZINC000045436845 582815669 /nfs/dbraw/zinc/81/56/69/582815669.db2.gz HTUQAOLGKDNYPA-SECBINFHSA-N 0 0 231.683 1.119 10 0 BDAERN CC[C@@H]1Oc2cccc(C[NH3+])c2C[C@@H]1C(=O)[O-] ZINC000725259090 582798205 /nfs/dbraw/zinc/79/82/05/582798205.db2.gz CMTWHOXNDRETBE-QWRGUYRKSA-N 0 0 235.283 1.560 10 0 BDAERN Cc1ncc(CC(=O)N2[C@H](C)COC[C@@H]2C)o1 ZINC000889130178 582826508 /nfs/dbraw/zinc/82/65/08/582826508.db2.gz KOTGPEZKUFCNLI-DTORHVGOSA-N 0 0 238.287 1.161 10 0 BDAERN c1cc2c(o1)[C@@H](c1cnccn1)NCC2 ZINC000704123359 582937702 /nfs/dbraw/zinc/93/77/02/582937702.db2.gz NIFHHUFBSNYNJR-SNVBAGLBSA-N 0 0 201.229 1.305 10 0 BDAERN C[C@H](NC(=O)[C@H]1CCC[C@H]1C)C(C)(C)O ZINC000394005828 582939627 /nfs/dbraw/zinc/93/96/27/582939627.db2.gz UNOXBDVJBLGSQE-UTLUCORTSA-N 0 0 213.321 1.698 10 0 BDAERN Nc1nn(CCn2ccsc2=O)cc1Cl ZINC000706682627 582960273 /nfs/dbraw/zinc/96/02/73/582960273.db2.gz XAHYEOXULAJCBC-UHFFFAOYSA-N 0 0 244.707 1.042 10 0 BDAERN Cc1cn(C[C@H]2CC(C)(C)CO2)nc1N ZINC000708357143 582976515 /nfs/dbraw/zinc/97/65/15/582976515.db2.gz ZZJBJEGWGVOKJD-SECBINFHSA-N 0 0 209.293 1.589 10 0 BDAERN COC(=O)[C@]1(C(C)C)O[C@@]12COC(C)(C)C2 ZINC000396843666 583091772 /nfs/dbraw/zinc/09/17/72/583091772.db2.gz FIRQXNSSTSWMCX-RYUDHWBXSA-N 0 0 228.288 1.522 10 0 BDAERN CC[C@@H](Cn1cc(Br)c(N)n1)OC ZINC000397116738 583097235 /nfs/dbraw/zinc/09/72/35/583097235.db2.gz VVEWJNNSXYRODM-LURJTMIESA-N 0 0 248.124 1.483 10 0 BDAERN CCO[C@@H]1CN[C@@H](C(=O)OC(C)(C)C)C1 ZINC000148856592 583403861 /nfs/dbraw/zinc/40/38/61/583403861.db2.gz IZKWLXODFALTDT-DTWKUNHWSA-N 0 0 215.293 1.095 10 0 BDAERN Cc1ccc2oc(N3CCOC[C@@H]3CO)nc2c1 ZINC000895936679 583750010 /nfs/dbraw/zinc/75/00/10/583750010.db2.gz VRPVRSOKGUVBER-JTQLQIEISA-N 0 0 248.282 1.334 10 0 BDAERN CNS(=O)(=O)c1occc1-c1ccncc1 ZINC000675052851 583916270 /nfs/dbraw/zinc/91/62/70/583916270.db2.gz BQQYFOVBOFDZLC-UHFFFAOYSA-N 0 0 238.268 1.250 10 0 BDAERN Nc1c(Br)cnn1C1CCC1 ZINC000088117513 584907420 /nfs/dbraw/zinc/90/74/20/584907420.db2.gz WZXWRLDSKAVJKH-UHFFFAOYSA-N 0 0 216.082 1.953 10 0 BDAERN CCOCCC(=O)C(C)=C(O)C1CCC1 ZINC000323854037 585029180 /nfs/dbraw/zinc/02/91/80/585029180.db2.gz PFPPIOWHJAPZEP-VIFPVBQESA-N 0 0 212.289 1.987 10 0 BDAERN c1cc2n(n1)[C@H](c1cccnc1)CCN2 ZINC000232462919 585030904 /nfs/dbraw/zinc/03/09/04/585030904.db2.gz VLHXZLBZNUBJNC-JTQLQIEISA-N 0 0 200.245 1.683 10 0 BDAERN COC(=O)N[C@H](CC(C)C)C(=O)OCC1CC1 ZINC000103332110 585094891 /nfs/dbraw/zinc/09/48/91/585094891.db2.gz BUPYCQDAALVHRF-SNVBAGLBSA-N 0 0 243.303 1.710 10 0 BDAERN CC(C)Cc1c(N)n[nH]c1[C@@H]1CCOC1 ZINC000300751811 585526617 /nfs/dbraw/zinc/52/66/17/585526617.db2.gz KQOPZPZCSIDBCE-MRVPVSSYSA-N 0 0 209.293 1.694 10 0 BDAERN C[C@@H](NC(=O)c1ccco1)C(=O)OCC(F)F ZINC000103653874 586269101 /nfs/dbraw/zinc/26/91/01/586269101.db2.gz GCJZOEBPVBWXFC-ZCFIWIBFSA-N 0 0 247.197 1.206 10 0 BDAERN CC(C)OCc1nc2[nH]ccc2c(N)n1 ZINC000757568995 586358315 /nfs/dbraw/zinc/35/83/15/586358315.db2.gz SOGAXRALQIVABB-UHFFFAOYSA-N 0 0 206.249 1.417 10 0 BDAERN CC[C@@H](C)Nc1cnn(CCOCCO)c1 ZINC000757129949 586426091 /nfs/dbraw/zinc/42/60/91/586426091.db2.gz KGDRVVFFTQBYSR-SNVBAGLBSA-N 0 0 227.308 1.102 10 0 BDAERN COC(=O)c1cnc([C@H](O)C(F)(F)F)s1 ZINC000757123042 586426268 /nfs/dbraw/zinc/42/62/68/586426268.db2.gz IKBRFCUKJDKBDW-BYPYZUCNSA-N 0 0 241.190 1.525 10 0 BDAERN Cc1cc(CN2C[C@@H](O)CO2)ccc1Cl ZINC000757144103 586428376 /nfs/dbraw/zinc/42/83/76/586428376.db2.gz HWNXGDALVSXIHZ-SNVBAGLBSA-N 0 0 227.691 1.757 10 0 BDAERN c1coc([C@H]2CCO[C@@]3(CN4CCC3CC4)N2)c1 ZINC000757154147 586429289 /nfs/dbraw/zinc/42/92/89/586429289.db2.gz YYYDIIMAWZFTGM-TZMCWYRMSA-N 0 0 248.326 1.753 10 0 BDAERN C[C@]([NH3+])(CC(=O)[O-])[C@@H]1CCCSC1 ZINC000757154165 586430258 /nfs/dbraw/zinc/43/02/58/586430258.db2.gz LSLQYJIJTCYGOI-APPZFPTMSA-N 0 0 203.307 1.322 10 0 BDAERN COC(=O)c1c[nH]nc1[C@H]1CCCCN1 ZINC000757170425 586433205 /nfs/dbraw/zinc/43/32/05/586433205.db2.gz CNVMUEWTFZXOEK-MRVPVSSYSA-N 0 0 209.249 1.011 10 0 BDAERN Cc1ccc([C@@H]2C[N@H+](C)C[C@H]2C(=O)[O-])c(F)c1 ZINC000757182989 586433401 /nfs/dbraw/zinc/43/34/01/586433401.db2.gz ABLIEFYVBFIGMX-WDEREUQCSA-N 0 0 237.274 1.864 10 0 BDAERN CCOC(=O)[C@]1(F)C[C@H](C)CCC1=O ZINC000757182698 586433460 /nfs/dbraw/zinc/43/34/60/586433460.db2.gz KLKRXUHKRDOVMB-XCBNKYQSSA-N 0 0 202.225 1.647 10 0 BDAERN Cc1ccc(F)c([C@@H]2C[N@H+](C)C[C@H]2C(=O)[O-])c1 ZINC000757185846 586433971 /nfs/dbraw/zinc/43/39/71/586433971.db2.gz DAASUTOPBMXISU-WDEREUQCSA-N 0 0 237.274 1.864 10 0 BDAERN CC(=O)Nc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1 ZINC000757185429 586434058 /nfs/dbraw/zinc/43/40/58/586434058.db2.gz USIUWCOWXJHZPV-NEPJUHHUSA-N 0 0 248.282 1.033 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc2c(c1)COC2 ZINC000757189338 586435000 /nfs/dbraw/zinc/43/50/00/586435000.db2.gz HISBUIJBKMBGDT-RYUDHWBXSA-N 0 0 233.267 1.104 10 0 BDAERN Cc1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])nc1C ZINC000757189274 586435151 /nfs/dbraw/zinc/43/51/51/586435151.db2.gz HENVJSVITRGJEU-ZJUUUORDSA-N 0 0 220.272 1.086 10 0 BDAERN Cc1ccc(F)cc1[C@H]1C[N@H+](C)C[C@@H]1C(=O)[O-] ZINC000757188265 586435198 /nfs/dbraw/zinc/43/51/98/586435198.db2.gz INICKPNOOOWQIJ-NEPJUHHUSA-N 0 0 237.274 1.864 10 0 BDAERN COc1ccsc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757187766 586435212 /nfs/dbraw/zinc/43/52/12/586435212.db2.gz FFYHKYPUDDTAJP-NKWVEPMBSA-N 0 0 227.285 1.144 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cnc(Cl)s1 ZINC000757191179 586435516 /nfs/dbraw/zinc/43/55/16/586435516.db2.gz RZGVEYNRXACURE-RFZPGFLSSA-N 0 0 232.692 1.184 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@@H]1CCCCS1 ZINC000757194756 586436308 /nfs/dbraw/zinc/43/63/08/586436308.db2.gz XXEGSPYNMNXBBO-HLTSFMKQSA-N 0 0 215.318 1.192 10 0 BDAERN CC(=O)c1ccc([C@@H]2CC[NH2+]C[C@@H]2C(=O)[O-])cc1 ZINC000757210210 586438381 /nfs/dbraw/zinc/43/83/81/586438381.db2.gz DZJIJAIFLWPGGH-STQMWFEESA-N 0 0 247.294 1.667 10 0 BDAERN Nc1cccc([C@H]2CC[NH2+][C@H](C(=O)[O-])C2)c1 ZINC000757219555 586442407 /nfs/dbraw/zinc/44/24/07/586442407.db2.gz YYVYOEOTIRXDCS-ONGXEEELSA-N 0 0 220.272 1.189 10 0 BDAERN Cc1ccc(N)cc1[C@H]1[NH2+]CCC[C@H]1C(=O)[O-] ZINC000757235885 586443558 /nfs/dbraw/zinc/44/35/58/586443558.db2.gz MYUHHLHFAATNET-PWSUYJOCSA-N 0 0 234.299 1.703 10 0 BDAERN CCNc1nc(COCC)nc2[nH]ccc21 ZINC000757564993 586461342 /nfs/dbraw/zinc/46/13/42/586461342.db2.gz HRSZJEBLQXAAOA-UHFFFAOYSA-N 0 0 220.276 1.878 10 0 BDAERN COCC[C@H](C)n1nnc2c1nc[nH]c2=S ZINC000757566841 586461800 /nfs/dbraw/zinc/46/18/00/586461800.db2.gz GUFACYPEUPMKIB-LURJTMIESA-N 0 0 239.304 1.108 10 0 BDAERN C[C@H]1C[C@@H]1n1nnc2c1ncnc2Cl ZINC000757567766 586461911 /nfs/dbraw/zinc/46/19/11/586461911.db2.gz OJXBFHGZYOYETE-WHFBIAKZSA-N 0 0 209.640 1.456 10 0 BDAERN C[C@@H]1C[C@@H]1n1nnc2c1ncnc2Cl ZINC000757567753 586462224 /nfs/dbraw/zinc/46/22/24/586462224.db2.gz OJXBFHGZYOYETE-UHNVWZDZSA-N 0 0 209.640 1.456 10 0 BDAERN CC(C)[C@@H](C)n1nnc2c1ncnc2N 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ZINC000705226587 712125040 /nfs/dbraw/zinc/12/50/40/712125040.db2.gz WMPSCPYMXIEJAU-UHFFFAOYSA-N 0 0 217.272 1.215 10 0 BDAERN COc1cc(CN2CCC[C@H](C(C)=O)C2)on1 ZINC000705596793 712132934 /nfs/dbraw/zinc/13/29/34/712132934.db2.gz YCDCTAIYACLBLL-JTQLQIEISA-N 0 0 238.287 1.484 10 0 BDAERN CCN([C@@H](C)C(C)C)S(=O)(=O)N(C)C ZINC000706420799 712145866 /nfs/dbraw/zinc/14/58/66/712145866.db2.gz UBPAGZFJELPXTE-VIFPVBQESA-N 0 0 222.354 1.159 10 0 BDAERN CSC1CC(NC(=O)C(F)(F)F)C1 ZINC000707099522 712164852 /nfs/dbraw/zinc/16/48/52/712164852.db2.gz FUGZFOJPQLABFN-UHFFFAOYSA-N 0 0 213.224 1.559 10 0 BDAERN COc1c(N)ncnc1NC1CC(SC)C1 ZINC000707207926 712166348 /nfs/dbraw/zinc/16/63/48/712166348.db2.gz WYCWNHKOESXLQW-UHFFFAOYSA-N 0 0 240.332 1.373 10 0 BDAERN C[C@@H](O)c1ccc(N2CC(n3cccn3)C2)nc1 ZINC000707609702 712176180 /nfs/dbraw/zinc/17/61/80/712176180.db2.gz VFFRLSMJSGETFI-SNVBAGLBSA-N 0 0 244.298 1.393 10 0 BDAERN CC(=O)[C@H]1CCCN(C(=O)c2cc(C)n[nH]2)C1 ZINC000707740814 712176988 /nfs/dbraw/zinc/17/69/88/712176988.db2.gz VUQKRIMFUPJAEE-JTQLQIEISA-N 0 0 235.287 1.159 10 0 BDAERN CC(=O)[C@H]1CCCN(C(=O)C2CC(C)C2)C1 ZINC000707833303 712179703 /nfs/dbraw/zinc/17/97/03/712179703.db2.gz IIYMKJIEXWGLFG-ZYXZCXLHSA-N 0 0 223.316 1.860 10 0 BDAERN CC(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1 ZINC000707837781 712179720 /nfs/dbraw/zinc/17/97/20/712179720.db2.gz QTQSLOWHHKKEES-GFCCVEGCSA-N 0 0 232.283 1.523 10 0 BDAERN CCOCCCC(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707845158 712179800 /nfs/dbraw/zinc/17/98/00/712179800.db2.gz HMYNAPIJUNHKKD-GFCCVEGCSA-N 0 0 241.331 1.631 10 0 BDAERN COC1CC(C(=O)N2CCC[C@H](C(C)=O)C2)C1 ZINC000707846662 712179965 /nfs/dbraw/zinc/17/99/65/712179965.db2.gz LXTCTBJKLZTXQA-UNXYVOJBSA-N 0 0 239.315 1.239 10 0 BDAERN CC(=O)[C@H]1CCCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000707837737 712180008 /nfs/dbraw/zinc/18/00/08/712180008.db2.gz QFKWLPAHHSKSFR-RVMXOQNASA-N 0 0 235.327 1.860 10 0 BDAERN C/C=C/C=C/C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707871096 712180442 /nfs/dbraw/zinc/18/04/42/712180442.db2.gz DJAGUCDEOWWYCQ-CZEJMOPWSA-N 0 0 221.300 1.946 10 0 BDAERN CC(=O)[C@@H]1CCCN(C(=O)c2ncccc2C)C1 ZINC000707863192 712180612 /nfs/dbraw/zinc/18/06/12/712180612.db2.gz WRJKMBOHQRBEQK-GFCCVEGCSA-N 0 0 246.310 1.831 10 0 BDAERN CSC1CC(Nc2ccncc2F)C1 ZINC000708260325 712184601 /nfs/dbraw/zinc/18/46/01/712184601.db2.gz KJAPULSOHGXHMI-UHFFFAOYSA-N 0 0 212.293 1.949 10 0 BDAERN C[C@@H](NC(=O)CON)c1cccc(Cl)c1 ZINC000708674410 712196460 /nfs/dbraw/zinc/19/64/60/712196460.db2.gz YPNZEVLWHZYWCM-SSDOTTSWSA-N 0 0 228.679 1.408 10 0 BDAERN C[C@H](O)c1cccc(N2C[C@@H](C)[C@H](CO)C2)n1 ZINC000708582061 712214342 /nfs/dbraw/zinc/21/43/42/712214342.db2.gz ZQKDUFZYSQIFME-VWYCJHECSA-N 0 0 236.315 1.200 10 0 BDAERN O=S1(=O)CC[C@@H]2C[N@@H+]([C@@H]3C=CCCC3)C[C@@H]21 ZINC000710014942 712240781 /nfs/dbraw/zinc/24/07/81/712240781.db2.gz SGGVXEIRZCRGPQ-UTUOFQBUSA-N 0 0 241.356 1.214 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)C[C@@H]2C[C@H]2C2CC2)C1 ZINC000711919617 712338768 /nfs/dbraw/zinc/33/87/68/712338768.db2.gz JNOHUPXNLMCBBP-SYEHKZFSSA-N 0 0 237.343 1.652 10 0 BDAERN OC[C@@H]1CCCC[C@H]1[NH2+]Cc1ccon1 ZINC000378661546 712356482 /nfs/dbraw/zinc/35/64/82/712356482.db2.gz BVLOMDBSQWXIII-GXSJLCMTSA-N 0 0 210.277 1.315 10 0 BDAERN CCCOC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000379495784 712386243 /nfs/dbraw/zinc/38/62/43/712386243.db2.gz YVRBNRCTVYIBQZ-IUCAKERBSA-N 0 0 201.266 1.426 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)C1(C)CC(F)(F)C1 ZINC000720452445 712389165 /nfs/dbraw/zinc/38/91/65/712389165.db2.gz VPUNEVQAQZJSNE-MRVPVSSYSA-N 0 0 249.301 1.945 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N1C[C@@H](O)CC[C@H]1C ZINC000713675985 712469076 /nfs/dbraw/zinc/46/90/76/712469076.db2.gz PDJFUXQQWGUQFN-WISYIIOYSA-N 0 0 225.332 1.794 10 0 BDAERN C[C@@H]1CN(C(=O)CCC(C)(F)F)C[C@H]1CO ZINC000713977735 712475750 /nfs/dbraw/zinc/47/57/50/712475750.db2.gz AFTABOUCXZNTSM-BDAKNGLRSA-N 0 0 235.274 1.509 10 0 BDAERN COCC1CC(NC(=O)c2cc(N)ccc2C)C1 ZINC000713984611 712476218 /nfs/dbraw/zinc/47/62/18/712476218.db2.gz JZGAYGNZRHYVRR-UHFFFAOYSA-N 0 0 248.326 1.732 10 0 BDAERN COCC1CC(NC(=O)N2CCC[C@H](C)C2)C1 ZINC000713990146 712476420 /nfs/dbraw/zinc/47/64/20/712476420.db2.gz RIKCDJSBVONMKD-UNXYVOJBSA-N 0 0 240.347 1.853 10 0 BDAERN CC(C)OC(=O)NC[C@H](C)CC1(C)OCCO1 ZINC000716024653 712546801 /nfs/dbraw/zinc/54/68/01/712546801.db2.gz VMGISUCPVSNCOL-SNVBAGLBSA-N 0 0 245.319 1.910 10 0 BDAERN C[C@@H]1C[C@H]1[C@H]1C[C@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000716432758 712560055 /nfs/dbraw/zinc/56/00/55/712560055.db2.gz OSXGJIUFEXNSTQ-OJEZURLMSA-N 0 0 237.343 1.508 10 0 BDAERN C[C@@H](NC(=O)C1CCC=CCC1)[C@H](C)O ZINC000718084673 712742240 /nfs/dbraw/zinc/74/22/40/712742240.db2.gz XVCBZNWCLKYAQJ-ZJUUUORDSA-N 0 0 211.305 1.618 10 0 BDAERN Cc1coc(C(=O)N[C@H]2CCC[C@@H](O)C2)c1 ZINC000718420439 712760312 /nfs/dbraw/zinc/76/03/12/712760312.db2.gz LIQPTSDOGVAOCR-VHSXEESVSA-N 0 0 223.272 1.621 10 0 BDAERN OC1CC(CNc2ccnc3ncccc23)C1 ZINC000718925131 712789621 /nfs/dbraw/zinc/78/96/21/712789621.db2.gz OBXZBMQAYQELMA-UHFFFAOYSA-N 0 0 229.283 1.813 10 0 BDAERN CC[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H](O)[C@H]1C ZINC000718947088 712790011 /nfs/dbraw/zinc/79/00/11/712790011.db2.gz SGRZTNUATDSRPL-DDHJBXDOSA-N 0 0 241.331 1.173 10 0 BDAERN OC[C@H]1CCCN1c1ccnc2ncccc12 ZINC000718980336 712790902 /nfs/dbraw/zinc/79/09/02/712790902.db2.gz HGJIJIPOHMNBEB-SNVBAGLBSA-N 0 0 229.283 1.591 10 0 BDAERN C[C@@H]([NH2+]C[C@]12CCC[C@H]1OCC2)C(=O)[O-] ZINC000720289437 712830600 /nfs/dbraw/zinc/83/06/00/712830600.db2.gz KXAKMPZLXZBVBF-FXPVBKGRSA-N 0 0 213.277 1.008 10 0 BDAERN COC(=O)[C@@H]1CCCN(Cc2nocc2C)C1 ZINC000720363193 712835458 /nfs/dbraw/zinc/83/54/58/712835458.db2.gz SKDXDLKKXAVZMH-SNVBAGLBSA-N 0 0 238.287 1.368 10 0 BDAERN C[C@H](NC(=O)c1ccc(F)cc1)c1cn(C)nn1 ZINC000720521798 712848873 /nfs/dbraw/zinc/84/88/73/712848873.db2.gz HQJQJEAWPUMRKF-QMMMGPOBSA-N 0 0 248.261 1.445 10 0 BDAERN C[C@H](Nc1cncc(Cl)n1)c1cn(C)nn1 ZINC000720574933 712853150 /nfs/dbraw/zinc/85/31/50/712853150.db2.gz UVTXSRDFAWKVOT-LURJTMIESA-N 0 0 238.682 1.432 10 0 BDAERN Cc1nnc(N[C@H](C)c2cn(C)nn2)s1 ZINC000720581846 712854131 /nfs/dbraw/zinc/85/41/31/712854131.db2.gz FLJONRQNLXRANI-RXMQYKEDSA-N 0 0 224.293 1.148 10 0 BDAERN Cc1cnnc(N[C@H](C)c2cn(C)nn2)c1 ZINC000720584380 712854718 /nfs/dbraw/zinc/85/47/18/712854718.db2.gz RDDGWNIVFRRUCE-MRVPVSSYSA-N 0 0 218.264 1.087 10 0 BDAERN Cc1ccnc(N[C@@H](C)c2cn(C)nn2)n1 ZINC000720585143 712854996 /nfs/dbraw/zinc/85/49/96/712854996.db2.gz WGHKQXACHYUYKD-QMMMGPOBSA-N 0 0 218.264 1.087 10 0 BDAERN C[C@H](Nc1ccc(F)cn1)c1cn(C)nn1 ZINC000720584309 712855006 /nfs/dbraw/zinc/85/50/06/712855006.db2.gz QBMJCOHCYCZQTI-ZETCQYMHSA-N 0 0 221.239 1.522 10 0 BDAERN C[C@@H](N[C@@H]1CCc2cccnc21)c1cn(C)nn1 ZINC000720598077 712855359 /nfs/dbraw/zinc/85/53/59/712855359.db2.gz YTJDCSQMJXGHPA-MWLCHTKSSA-N 0 0 243.314 1.548 10 0 BDAERN C[C@@H](Nc1cc(C2CC2)ncn1)c1cn(C)nn1 ZINC000720603137 712857564 /nfs/dbraw/zinc/85/75/64/712857564.db2.gz OIUKOLPKOJHSDX-MRVPVSSYSA-N 0 0 244.302 1.656 10 0 BDAERN C[C@H](Nc1nccc2nc[nH]c21)c1cn(C)nn1 ZINC000720608489 712858780 /nfs/dbraw/zinc/85/87/80/712858780.db2.gz BDHUAVQRZHIXJA-ZETCQYMHSA-N 0 0 243.274 1.260 10 0 BDAERN C[C@H](N[C@@H](C)C1(Cl)CC1)c1cn(C)nn1 ZINC000720612150 712858873 /nfs/dbraw/zinc/85/88/73/712858873.db2.gz OZHRADJOJJINKZ-YUMQZZPRSA-N 0 0 228.727 1.626 10 0 BDAERN C[C@@H](C(=O)N1C[C@H](C)C[C@H](O)C1)[C@@H]1CCCO1 ZINC000720621666 712859538 /nfs/dbraw/zinc/85/95/38/712859538.db2.gz RMALHZHICRBDJB-WYUUTHIRSA-N 0 0 241.331 1.031 10 0 BDAERN CC[N@H+](CCC[C@@H]1CCOC1)[C@H](C)C(=O)[O-] ZINC000707911010 954978586 /nfs/dbraw/zinc/97/85/86/954978586.db2.gz ATWIFTWMNUELOZ-GHMZBOCLSA-N 0 0 229.320 1.598 10 0 BDAERN C[C@@H]1C[C@@H]([NH2+]CCCC(=O)[O-])c2nccn21 ZINC000379258267 968067741 /nfs/dbraw/zinc/06/77/41/968067741.db2.gz GGGVZENQCMPCBL-RKDXNWHRSA-N 0 0 223.276 1.343 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@@H+]1CC(C)(C)CC[C@H]1CO ZINC000701655191 977031651 /nfs/dbraw/zinc/03/16/51/977031651.db2.gz RVKMECVKQICLNB-YAEJEKNGSA-N 0 0 241.331 1.500 10 0 BDAERN C[C@@](O)(C[N@@H+]1C[C@@H]2CCCC[C@@]21C)C(=O)[O-] ZINC000706044189 977306536 /nfs/dbraw/zinc/30/65/36/977306536.db2.gz JXMWGBGTTJRCKQ-ZMLRMANQSA-N 0 0 227.304 1.087 10 0 BDAERN C[C@@H]1[C@@H](C)C[N@@H+]1Cc1cc(C(=O)[O-])co1 ZINC000706906708 977367393 /nfs/dbraw/zinc/36/73/93/977367393.db2.gz KSGCVZPBAWYCST-JGVFFNPUSA-N 0 0 209.245 1.818 10 0 BDAERN CC(C)C[C@H](C)[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715372132 977752380 /nfs/dbraw/zinc/75/23/80/977752380.db2.gz UGCKNLFCZGAHTJ-CIUDSAMLSA-N 0 0 235.274 1.977 10 0 BDAERN Cc1nc(C)c(C[N@@H+](C)C[C@H](C)C(=O)[O-])[nH]1 ZINC000724785775 978244784 /nfs/dbraw/zinc/24/47/84/978244784.db2.gz OXDOGOWJMKVFNO-ZETCQYMHSA-N 0 0 225.292 1.179 10 0 BDAERN Cc1cnn(C)c1C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000394039368 972669288 /nfs/dbraw/zinc/66/92/88/972669288.db2.gz CJLXKMCGWKTSAV-UHFFFAOYSA-N 0 0 239.319 1.319 10 0 BDAERN CC(C)(C)[C@H]([NH2+]CCCCCCO)C(=O)[O-] ZINC000395589246 972806157 /nfs/dbraw/zinc/80/61/57/972806157.db2.gz HUYUKWIFBKMPQV-SNVBAGLBSA-N 0 0 231.336 1.628 10 0 BDAERN CC(C)(CC[NH2+]CCCCF)C(=O)[O-] ZINC000395628427 972816032 /nfs/dbraw/zinc/81/60/32/972816032.db2.gz KFNRWGDVUCPMIM-UHFFFAOYSA-N 0 0 205.273 1.827 10 0 BDAERN O=C([O-])c1sccc1C[NH2+][C@H]1CCC[C@@H]1O ZINC000323251927 970981770 /nfs/dbraw/zinc/98/17/70/970981770.db2.gz GOJWZIVTXUGPJS-IUCAKERBSA-N 0 0 241.312 1.449 10 0 BDAERN CCC(CC)C[NH2+][C@@](C)(COC)C(=O)[O-] ZINC000328498057 971482873 /nfs/dbraw/zinc/48/28/73/971482873.db2.gz ROAPRVRDDBFGGC-NSHDSACASA-N 0 0 217.309 1.502 10 0 BDAERN CC[C@](COC)([NH2+]CC1CCC1)C(=O)[O-] ZINC000328548853 971495420 /nfs/dbraw/zinc/49/54/20/971495420.db2.gz QKYNPOLYGWFBQW-LLVKDONJSA-N 0 0 215.293 1.256 10 0 BDAERN CC[C@](COC)([NH2+]CCCC(C)C)C(=O)[O-] ZINC000328559064 971501667 /nfs/dbraw/zinc/50/16/67/971501667.db2.gz DGAAWUWIUQXPHP-GFCCVEGCSA-N 0 0 231.336 1.892 10 0 BDAERN 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CC(C)[C@@H](O)C[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000692601053 954705009 /nfs/dbraw/zinc/70/50/09/954705009.db2.gz QJYPXXCYVGFYNS-JTQLQIEISA-N 0 0 231.336 1.436 10 0 BDAERN C[C@H]1CC[N@H+](Cc2nccs2)C[C@H]1C(=O)[O-] ZINC000693466364 954754223 /nfs/dbraw/zinc/75/42/23/954754223.db2.gz UNPGZJAAWZWIAJ-DTWKUNHWSA-N 0 0 240.328 1.686 10 0 BDAERN C[C@@H]1CC[N@H+](Cc2cncnc2)C[C@H]1C(=O)[O-] ZINC000693514821 954765129 /nfs/dbraw/zinc/76/51/29/954765129.db2.gz OFLNVDDPRRJLML-MWLCHTKSSA-N 0 0 235.287 1.019 10 0 BDAERN O=C([O-])CC[C@H]1CCC[N@H+](Cc2cc[nH]n2)C1 ZINC000693674247 954767494 /nfs/dbraw/zinc/76/74/94/954767494.db2.gz UBIKCCLEWZAHKD-SNVBAGLBSA-N 0 0 237.303 1.487 10 0 BDAERN CC1(C(=O)[O-])CC[NH+](Cc2cc[nH]n2)CC1 ZINC000693713281 954769226 /nfs/dbraw/zinc/76/92/26/954769226.db2.gz KFKRBQYUIGPDPW-UHFFFAOYSA-N 0 0 223.276 1.096 10 0 BDAERN C[C@H](CC(=O)[O-])[NH2+][C@H](C)Cc1ccccn1 ZINC000694020667 954772920 /nfs/dbraw/zinc/77/29/20/954772920.db2.gz UKRTUMQKZUGQKW-NXEZZACHSA-N 0 0 222.288 1.465 10 0 BDAERN C[C@H](Cc1ccccn1)[NH2+][C@@H](C)CC(=O)[O-] ZINC000694020674 954772255 /nfs/dbraw/zinc/77/22/55/954772255.db2.gz UKRTUMQKZUGQKW-ZJUUUORDSA-N 0 0 222.288 1.465 10 0 BDAERN Cn1ncc(C(=O)[O-])c1C[NH2+]C[C@@H]1C[C@H]1C1CC1 ZINC000698223109 954843436 /nfs/dbraw/zinc/84/34/36/954843436.db2.gz BUWQXDNPYZZKBS-UWVGGRQHSA-N 0 0 249.314 1.254 10 0 BDAERN CC(C)(CC[NH2+]C[C@@](C)(O)C(F)F)C(=O)[O-] ZINC000698557127 954844114 /nfs/dbraw/zinc/84/41/14/954844114.db2.gz MTEXTBIZHNKYOZ-SNVBAGLBSA-N 0 0 239.262 1.093 10 0 BDAERN Cc1nccnc1C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000699772337 954858742 /nfs/dbraw/zinc/85/87/42/954858742.db2.gz FKXUMQSXKIQQIS-GXSJLCMTSA-N 0 0 249.314 1.328 10 0 BDAERN COCC(C)(C)C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000700584937 954869419 /nfs/dbraw/zinc/86/94/19/954869419.db2.gz IESTVOFWCDTUEW-SECBINFHSA-N 0 0 215.293 1.066 10 0 BDAERN C[C@@H]([NH2+]Cc1cnccc1C(F)(F)F)C(=O)[O-] ZINC000700801236 954874236 /nfs/dbraw/zinc/87/42/36/954874236.db2.gz 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/nfs/dbraw/zinc/75/37/54/342753754.db2.gz MIMGHYSVUSUUIV-UHFFFAOYSA-N 0 0 220.276 1.172 10 0 BDAERN C[C@@H](NC(=O)n1ccnc1)c1ccccn1 ZINC000035695494 342756298 /nfs/dbraw/zinc/75/62/98/342756298.db2.gz BXOKKMVHCDCWGM-SECBINFHSA-N 0 0 216.244 1.597 10 0 BDAERN C[C@H](NC(=O)n1ccnc1)c1ccncc1 ZINC000035694203 342756339 /nfs/dbraw/zinc/75/63/39/342756339.db2.gz QJDNVVNVTIZELU-VIFPVBQESA-N 0 0 216.244 1.597 10 0 BDAERN Cc1nn(-c2ncccn2)c(Cl)c1C=O ZINC000035730994 342757779 /nfs/dbraw/zinc/75/77/79/342757779.db2.gz DAKPEGOUJGQOQU-UHFFFAOYSA-N 0 0 222.635 1.437 10 0 BDAERN O=c1c(Cl)c(Cl)cnn1-c1ncccn1 ZINC000035730988 342757791 /nfs/dbraw/zinc/75/77/91/342757791.db2.gz VVJIESJWLMMNMC-UHFFFAOYSA-N 0 0 243.053 1.329 10 0 BDAERN CCn1cc(NC2=N[C@@H](C)CS2)cn1 ZINC000035781869 342758888 /nfs/dbraw/zinc/75/88/88/342758888.db2.gz BEPITJBDJDJSDB-ZETCQYMHSA-N 0 0 210.306 1.806 10 0 BDAERN CCc1onc(C)c1C(=O)N[C@H]1C[C@@H]1C ZINC000185004880 538969484 /nfs/dbraw/zinc/96/94/84/538969484.db2.gz 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1.558 10 0 BDAERN CC(=O)Nc1ccc2c(c1F)CCC2=O ZINC000216233012 342785912 /nfs/dbraw/zinc/78/59/12/342785912.db2.gz GMVCMMLXEZZHJL-UHFFFAOYSA-N 0 0 207.204 1.913 10 0 BDAERN CCOC(=O)/C=C/[C@@H]1CCCC[C@H]1CO ZINC000148405722 342791081 /nfs/dbraw/zinc/79/10/81/342791081.db2.gz FXFOPVOLDRWNGX-IJUHFESZSA-N 0 0 212.289 1.904 10 0 BDAERN COc1cc2c(c(NC(C)=O)c1OC)CCC2=O ZINC000148596036 342791988 /nfs/dbraw/zinc/79/19/88/342791988.db2.gz CDDDTCJVJYYXHI-UHFFFAOYSA-N 0 0 249.266 1.791 10 0 BDAERN CON(C)C(=O)C(F)(F)C(F)(F)F ZINC000149093036 342792923 /nfs/dbraw/zinc/79/29/23/342792923.db2.gz SLHCIBMPKCHJAO-UHFFFAOYSA-N 0 0 207.098 1.204 10 0 BDAERN COC(=O)N1CCCC[C@@H]1c1cccc(N)n1 ZINC000616613317 349620273 /nfs/dbraw/zinc/62/02/73/349620273.db2.gz VJWYNJMHEIMBCS-SNVBAGLBSA-N 0 0 235.287 1.957 10 0 BDAERN COC1(C(=O)N[C@H]2C[C@@H]2C)CCCCC1 ZINC000185291155 538970082 /nfs/dbraw/zinc/97/00/82/538970082.db2.gz CFPRQABVIVSBIF-UWVGGRQHSA-N 0 0 211.305 1.860 10 0 BDAERN COc1ccc2ncc(C(N)=O)c(Cl)c2c1 ZINC000149703443 342793843 /nfs/dbraw/zinc/79/38/43/342793843.db2.gz CUXFITXUSVUBEL-UHFFFAOYSA-N 0 0 236.658 1.996 10 0 BDAERN CC1(n2cnc3c2nncc3Cl)CC1 ZINC000150057584 342795961 /nfs/dbraw/zinc/79/59/61/342795961.db2.gz ZSWKGKUMTBIUDB-UHFFFAOYSA-N 0 0 208.652 1.989 10 0 BDAERN COC(=O)c1ccc(C(F)(F)F)c[n+]1[O-] ZINC000150264493 342798828 /nfs/dbraw/zinc/79/88/28/342798828.db2.gz OTCFZDNOMUACQK-UHFFFAOYSA-N 0 0 221.134 1.125 10 0 BDAERN O=C1CC(=O)N(c2c(F)cccc2Cl)C1 ZINC000157533289 342798831 /nfs/dbraw/zinc/79/88/31/342798831.db2.gz VFYZRBCIKZFGMF-UHFFFAOYSA-N 0 0 227.622 1.785 10 0 BDAERN C[C@H]1OCCC[C@@H]1C(=O)NCC(F)(F)F ZINC000187832093 538977142 /nfs/dbraw/zinc/97/71/42/538977142.db2.gz NFHGFCXCEWCGJZ-RQJHMYQMSA-N 0 0 225.210 1.480 10 0 BDAERN CC(C)[S@@](=O)Nc1cccnc1F ZINC000401454162 342810470 /nfs/dbraw/zinc/81/04/70/342810470.db2.gz MOOUKXOZWRIDFS-CYBMUJFWSA-N 0 0 202.254 1.705 10 0 BDAERN O[C@H]1COCC[C@@H]1Nc1ncc(Cl)cc1F ZINC000624688058 342817087 /nfs/dbraw/zinc/81/70/87/342817087.db2.gz SSIWBSZPGSHXSZ-IUCAKERBSA-N 0 0 246.669 1.436 10 0 BDAERN CCCc1nccnc1NCc1ccc[nH]c1=O ZINC000624704526 342820175 /nfs/dbraw/zinc/82/01/75/342820175.db2.gz WRDGZMZPSGSPKO-UHFFFAOYSA-N 0 0 244.298 1.564 10 0 BDAERN CSCC(=O)Nc1ccc(N)c(F)c1 ZINC000127060110 342821283 /nfs/dbraw/zinc/82/12/83/342821283.db2.gz OWPWBDSQRMUTBY-UHFFFAOYSA-N 0 0 214.265 1.709 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)CC(C)(C)O ZINC000188649761 538979412 /nfs/dbraw/zinc/97/94/12/538979412.db2.gz FMLQQXYSLONCOK-UWVGGRQHSA-N 0 0 229.320 1.031 10 0 BDAERN Cc1nc(C(=O)N[C@H]2CCCC[C@H]2CO)co1 ZINC000187216848 538975861 /nfs/dbraw/zinc/97/58/61/538975861.db2.gz NALOPIWOHGNFRP-UWVGGRQHSA-N 0 0 238.287 1.264 10 0 BDAERN O=C(NCc1ncon1)c1cccs1 ZINC000227108717 342834306 /nfs/dbraw/zinc/83/43/06/342834306.db2.gz UYXWZUBNVWYGGH-UHFFFAOYSA-N 0 0 209.230 1.061 10 0 BDAERN O[C@@H]1CCC[C@@H](Nc2ncc(F)cn2)C1 ZINC000380204172 538987343 /nfs/dbraw/zinc/98/73/43/538987343.db2.gz 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222.292 1.171 10 0 BDAERN C[C@@H]([C@@H]1CCCO1)n1cnnc1Cl ZINC000071053709 361937329 /nfs/dbraw/zinc/93/73/29/361937329.db2.gz CLAQOGVWTFUMKT-BQBZGAKWSA-N 0 0 201.657 1.672 10 0 BDAERN CCc1nnc(Cl)n1-c1cnn(C)c1 ZINC000071053760 361937761 /nfs/dbraw/zinc/93/77/61/361937761.db2.gz JVWJRTZQUSLEKV-UHFFFAOYSA-N 0 0 211.656 1.217 10 0 BDAERN Cn1cc(-n2c(Cl)nnc2C2CC2)cn1 ZINC000071053766 361938562 /nfs/dbraw/zinc/93/85/62/361938562.db2.gz ZUGRWVNHDIVHHK-UHFFFAOYSA-N 0 0 223.667 1.532 10 0 BDAERN Clc1nnc(C2CC2)n1C[C@H]1CCOC1 ZINC000071055323 361939604 /nfs/dbraw/zinc/93/96/04/361939604.db2.gz RUHHEIZTNBSPOI-SSDOTTSWSA-N 0 0 227.695 1.845 10 0 BDAERN Clc1nncn1C[C@@H]1CCCCO1 ZINC000071056064 361939682 /nfs/dbraw/zinc/93/96/82/361939682.db2.gz IPGUENKSQRNDRB-ZETCQYMHSA-N 0 0 201.657 1.501 10 0 BDAERN CCOCc1nnc(Br)s1 ZINC000071051577 361941988 /nfs/dbraw/zinc/94/19/88/361941988.db2.gz NVWHXSWDNFNBLL-UHFFFAOYSA-N 0 0 223.095 1.837 10 0 BDAERN CC[C@H]1CCCN(CC(F)(F)CN)C1 ZINC000381646727 539004884 /nfs/dbraw/zinc/00/48/84/539004884.db2.gz YGDFASNQEAREBV-VIFPVBQESA-N 0 0 206.280 1.702 10 0 BDAERN CCc1oc2ccccc2c1CS(N)(=O)=O ZINC000050349832 539010438 /nfs/dbraw/zinc/01/04/38/539010438.db2.gz RIYZNXUJZIMZHR-UHFFFAOYSA-N 0 0 239.296 1.784 10 0 BDAERN COc1ccc([C@H](C)S(N)(=O)=O)cc1 ZINC000050350348 539010750 /nfs/dbraw/zinc/01/07/50/539010750.db2.gz FCPGJPPZOWOLQJ-ZETCQYMHSA-N 0 0 215.274 1.045 10 0 BDAERN CC(C)Oc1cccc(CS(N)(=O)=O)c1 ZINC000050349879 539010797 /nfs/dbraw/zinc/01/07/97/539010797.db2.gz CJUKFNGGTISDTD-UHFFFAOYSA-N 0 0 229.301 1.262 10 0 BDAERN NS(=O)(=O)[C@@H](c1ccccc1)C1CC1 ZINC000050349884 539010850 /nfs/dbraw/zinc/01/08/50/539010850.db2.gz FXAAYRPXUQLXMJ-JTQLQIEISA-N 0 0 211.286 1.426 10 0 BDAERN Cc1ccc([C@@H](C)S(N)(=O)=O)c(C)c1 ZINC000050350325 539010934 /nfs/dbraw/zinc/01/09/34/539010934.db2.gz FVQQRESVHAGDPL-SECBINFHSA-N 0 0 213.302 1.653 10 0 BDAERN CCC[NH+](CCC)C[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000051395144 539011539 /nfs/dbraw/zinc/01/15/39/539011539.db2.gz 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/nfs/dbraw/zinc/80/81/31/343808131.db2.gz IOSAZQCNZNMEDF-ZYHUDNBSSA-N 0 0 235.331 1.651 10 0 BDAERN C[C@H](O)[C@@H]1CCCN1c1ccc(C(=O)[O-])cn1 ZINC000409430617 343808443 /nfs/dbraw/zinc/80/84/43/343808443.db2.gz QXIYNZRQBULHKY-WPRPVWTQSA-N 0 0 236.271 1.129 10 0 BDAERN COc1ccccc1Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000409430544 343808508 /nfs/dbraw/zinc/80/85/08/343808508.db2.gz MJVSVDYMRDFAEC-UHFFFAOYSA-N 0 0 232.239 1.487 10 0 BDAERN O=c1cc(-c2ccco2)n(C2CC2)c(=O)[nH]1 ZINC000409440565 343852917 /nfs/dbraw/zinc/85/29/17/343852917.db2.gz XMTFNLHFYBPGHT-UHFFFAOYSA-N 0 0 218.212 1.544 10 0 BDAERN CC(F)(F)C1CC[NH+](CCC(=O)[O-])CC1 ZINC000409433382 343832669 /nfs/dbraw/zinc/83/26/69/343832669.db2.gz YDDPVCDAIABRNT-UHFFFAOYSA-N 0 0 221.247 1.828 10 0 BDAERN Nc1ccc(N2CC[C@H](O)[C@@H](CCF)C2)nc1 ZINC000409435638 343835488 /nfs/dbraw/zinc/83/54/88/343835488.db2.gz VYOIXJBFZLDXGW-ONGXEEELSA-N 0 0 239.294 1.211 10 0 BDAERN CCN(c1ccc(N)cn1)[C@H]1CCSC1 ZINC000409435942 343836008 /nfs/dbraw/zinc/83/60/08/343836008.db2.gz XLFSVYZAJPGHMU-JTQLQIEISA-N 0 0 223.345 1.996 10 0 BDAERN CCOC[C@H]1CN(c2ccc(N)cn2)C[C@H]1C ZINC000409435975 343836910 /nfs/dbraw/zinc/83/69/10/343836910.db2.gz XNYIOFBZWZBOSD-GHMZBOCLSA-N 0 0 235.331 1.773 10 0 BDAERN COC[C@@]12CCC[C@@H]1C[N@H+](CCC(=O)[O-])C2 ZINC000409436175 343837882 /nfs/dbraw/zinc/83/78/82/343837882.db2.gz YMFFHJSGPUNCKO-PWSUYJOCSA-N 0 0 227.304 1.210 10 0 BDAERN O=C([O-])CC[N@H+]1C[C@H](CO)C2(C1)CCCCC2 ZINC000409436382 343838566 /nfs/dbraw/zinc/83/85/66/343838566.db2.gz ZOOCTXRXSBGMLC-LLVKDONJSA-N 0 0 241.331 1.336 10 0 BDAERN O=C([O-])CC[N@H+]1C[C@@H](CO)C2(C1)CCCCC2 ZINC000409436383 343838821 /nfs/dbraw/zinc/83/88/21/343838821.db2.gz ZOOCTXRXSBGMLC-NSHDSACASA-N 0 0 241.331 1.336 10 0 BDAERN OCCc1cn(CCF)nc1-c1ccccn1 ZINC000409436938 343841714 /nfs/dbraw/zinc/84/17/14/343841714.db2.gz COWRGFDPDADBFL-UHFFFAOYSA-N 0 0 235.262 1.449 10 0 BDAERN OCCn1nc(-c2cccnc2)c2c1CCC2 ZINC000409437194 343842210 /nfs/dbraw/zinc/84/22/10/343842210.db2.gz FFUSJVFHEWNSAC-UHFFFAOYSA-N 0 0 229.283 1.426 10 0 BDAERN Nc1cc(C2CCC2)nn1C[C@H]1CCCO1 ZINC000409437260 343842965 /nfs/dbraw/zinc/84/29/65/343842965.db2.gz FILXZENMNJGHRX-SNVBAGLBSA-N 0 0 221.304 1.912 10 0 BDAERN CC(C)Cn1cc(CO)c(-c2cnccn2)n1 ZINC000409438609 343844789 /nfs/dbraw/zinc/84/47/89/343844789.db2.gz MGMPWPHZQIOSSX-UHFFFAOYSA-N 0 0 232.287 1.488 10 0 BDAERN Cc1nn2ccn(CC3CCC3)c2c1CO ZINC000409438760 343845464 /nfs/dbraw/zinc/84/54/64/343845464.db2.gz OINBPYGZKUINBV-UHFFFAOYSA-N 0 0 219.288 1.737 10 0 BDAERN CCn1cc(CO)c(-c2ccncc2)n1 ZINC000409439325 343846890 /nfs/dbraw/zinc/84/68/90/343846890.db2.gz OURSJMALFPGJSB-UHFFFAOYSA-N 0 0 203.245 1.457 10 0 BDAERN C[C@@](c1noc(CN)n1)(C1CC1)n1cccc1 ZINC000409439404 343847416 /nfs/dbraw/zinc/84/74/16/343847416.db2.gz GYYLRAPFMLTMDC-LBPRGKRZSA-N 0 0 232.287 1.503 10 0 BDAERN Cn1nc(-c2ccncc2)c2c1CCOC2 ZINC000409440363 343851729 /nfs/dbraw/zinc/85/17/29/343851729.db2.gz SOJBRFLHHWIKJM-UHFFFAOYSA-N 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COC(=N)c1cc(-c2cccnc2)[nH]n1 ZINC000409442938 343865254 /nfs/dbraw/zinc/86/52/54/343865254.db2.gz DMGLBKZIFQVKAS-UHFFFAOYSA-N 0 0 202.217 1.443 10 0 BDAERN CC(C)Cn1nc(C(F)(F)F)cc1C(N)=O ZINC000409443077 343865522 /nfs/dbraw/zinc/86/55/22/343865522.db2.gz GOPJNDSMZJSIMW-UHFFFAOYSA-N 0 0 235.209 1.657 10 0 BDAERN O=Cc1cc(-c2cccnc2)nn1CCF ZINC000409443121 343865577 /nfs/dbraw/zinc/86/55/77/343865577.db2.gz HJNZVRFUFFNBPF-UHFFFAOYSA-N 0 0 219.219 1.727 10 0 BDAERN COC(=N)c1cc(C(F)(F)F)nn1C ZINC000409444072 343867118 /nfs/dbraw/zinc/86/71/18/343867118.db2.gz ZOWSDQHGJOPDFF-UHFFFAOYSA-N 0 0 207.155 1.411 10 0 BDAERN CCCCOC(=O)Cn1cc(C)c(N)n1 ZINC000069760357 537831912 /nfs/dbraw/zinc/83/19/12/537831912.db2.gz GSRIJBDAOLQNLA-UHFFFAOYSA-N 0 0 211.265 1.117 10 0 BDAERN Cc1nnsc1-c1nnc(Br)o1 ZINC000157807571 343886635 /nfs/dbraw/zinc/88/66/35/343886635.db2.gz CNXHEMSEMQMWSO-UHFFFAOYSA-N 0 0 247.077 1.659 10 0 BDAERN Cc1c(-c2nccnc2Cl)cnn1C ZINC000157807290 343886912 /nfs/dbraw/zinc/88/69/12/343886912.db2.gz FCXOWAKKGWQBQS-UHFFFAOYSA-N 0 0 208.652 1.839 10 0 BDAERN CNC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000174972062 529926395 /nfs/dbraw/zinc/92/63/95/529926395.db2.gz KFUSOCXZEIMYIJ-IUCAKERBSA-N 0 0 242.319 1.426 10 0 BDAERN COC(=O)CCCn1cc(Cl)c(N)n1 ZINC000069759584 537833027 /nfs/dbraw/zinc/83/30/27/537833027.db2.gz OKSDABCCTUUNTB-UHFFFAOYSA-N 0 0 217.656 1.072 10 0 BDAERN CCOC(=O)c1ccc(C=O)c2cccn21 ZINC000144719281 343885831 /nfs/dbraw/zinc/88/58/31/343885831.db2.gz ZENBBHQDVFSXSX-UHFFFAOYSA-N 0 0 217.224 1.929 10 0 BDAERN CN(CC1CC1)c1nc(Cl)ncc1N ZINC000234292857 343936781 /nfs/dbraw/zinc/93/67/81/343936781.db2.gz OEEOJLUSIBAGFS-UHFFFAOYSA-N 0 0 212.684 1.558 10 0 BDAERN CN(C)CSCCSCN(C)C ZINC000210914340 343938744 /nfs/dbraw/zinc/93/87/44/343938744.db2.gz HOVOCBXUJMPZTM-UHFFFAOYSA-N 0 0 208.396 1.491 10 0 BDAERN Nc1cnc(NCC=C(Cl)Cl)cn1 ZINC000407389391 343913571 /nfs/dbraw/zinc/91/35/71/343913571.db2.gz OXRSBEVLNFFBRF-UHFFFAOYSA-N 0 0 219.075 1.790 10 0 BDAERN CN[C@H](C)c1nnc([C@@H]2CCCS2)o1 ZINC000070005634 343946134 /nfs/dbraw/zinc/94/61/34/343946134.db2.gz DEYVYWSIVLDLIU-RQJHMYQMSA-N 0 0 213.306 1.918 10 0 BDAERN CN(C1CC1)S(=O)(=O)c1ncccc1F ZINC000234254938 343918721 /nfs/dbraw/zinc/91/87/21/343918721.db2.gz ZEXCBRXYBCBMRO-UHFFFAOYSA-N 0 0 230.264 1.004 10 0 BDAERN Cc1ccnc(OCC(F)(F)F)c1N ZINC000070063077 343947834 /nfs/dbraw/zinc/94/78/34/343947834.db2.gz STTOJOOFTMSXKU-UHFFFAOYSA-N 0 0 206.167 1.913 10 0 BDAERN Nc1ccc(-c2nc[nH]n2)cc1Br ZINC000070602075 343953055 /nfs/dbraw/zinc/95/30/55/343953055.db2.gz HVCRLBZURJCUIB-UHFFFAOYSA-N 0 0 239.076 1.816 10 0 BDAERN CC[S@@](=O)Nc1nc(Cl)ncc1F ZINC000307632630 343955213 /nfs/dbraw/zinc/95/52/13/343955213.db2.gz MJTOMIOOYVQLRI-CYBMUJFWSA-N 0 0 223.660 1.365 10 0 BDAERN S=c1[nH]n(-c2cc[nH]n2)nc1-c1ccccc1 ZINC000072417644 343958952 /nfs/dbraw/zinc/95/89/52/343958952.db2.gz MNWRNSCQBLQDGC-UHFFFAOYSA-N 0 0 243.295 1.946 10 0 BDAERN OCCC[C@H]1CCC[N@@H+]1Cc1cnc[nH]1 ZINC000092784968 343961097 /nfs/dbraw/zinc/96/10/97/343961097.db2.gz KLXNLIAVXZXKNF-LLVKDONJSA-N 0 0 209.293 1.147 10 0 BDAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1Cl ZINC000234416380 343964463 /nfs/dbraw/zinc/96/44/63/343964463.db2.gz LOJKEEBEEKISLI-MRVPVSSYSA-N 0 0 217.627 1.824 10 0 BDAERN COC(=O)c1cnc(NC(C)(C)C)cn1 ZINC000234555090 344068259 /nfs/dbraw/zinc/06/82/59/344068259.db2.gz KCMAYUCTAHGWAN-UHFFFAOYSA-N 0 0 209.249 1.474 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccc(Cl)o1 ZINC000225899368 347026113 /nfs/dbraw/zinc/02/61/13/347026113.db2.gz VAFFDBXSKBQSNH-SFYZADRCSA-N 0 0 243.690 1.966 10 0 BDAERN Cc1nc2c(n1[C@H](F)C(=O)[O-])CCCC2 ZINC000127268382 344100381 /nfs/dbraw/zinc/10/03/81/344100381.db2.gz OUQNIZYRCSMCLY-VIFPVBQESA-N 0 0 212.224 1.623 10 0 BDAERN Cn1cnc2c1ncnc2N[C@H]1CCCC[C@H]1O ZINC000588663945 344171088 /nfs/dbraw/zinc/17/10/88/344171088.db2.gz IANYLCYOILDUDU-DTWKUNHWSA-N 0 0 247.302 1.079 10 0 BDAERN COc1nc(Cl)nc(NC(C)C)c1[N+](=O)[O-] ZINC000215694608 344131257 /nfs/dbraw/zinc/13/12/57/344131257.db2.gz MGNHSEVPCXUTLU-UHFFFAOYSA-N 0 0 246.654 1.867 10 0 BDAERN CNc1nc(Cl)nc(NC(C)C)c1[N+](=O)[O-] ZINC000215694686 344131281 /nfs/dbraw/zinc/13/12/81/344131281.db2.gz NGFXAMGYOOSDPD-UHFFFAOYSA-N 0 0 245.670 1.900 10 0 BDAERN N#Cc1cc2c(cc1F)[C@@H](C=O)CCO2 ZINC000215825954 344133982 /nfs/dbraw/zinc/13/39/82/344133982.db2.gz MQLXBVVRDDBKAI-SSDOTTSWSA-N 0 0 205.188 1.762 10 0 BDAERN CC(C)c1noc(CN2CC[C@@H](C)[C@@H](O)C2)n1 ZINC000221450539 259373435 /nfs/dbraw/zinc/37/34/35/259373435.db2.gz QDYLPHFYVKBWFS-ZJUUUORDSA-N 0 0 239.319 1.396 10 0 BDAERN O=C1CNCCN1c1cccc2ncccc21 ZINC000080950927 344135528 /nfs/dbraw/zinc/13/55/28/344135528.db2.gz NKGJULZAFMNHOL-UHFFFAOYSA-N 0 0 227.267 1.171 10 0 BDAERN Cc1ncc(-c2cc(Cl)ncn2)cn1 ZINC000216067110 344138650 /nfs/dbraw/zinc/13/86/50/344138650.db2.gz LLOGAFBMGTUBNT-UHFFFAOYSA-N 0 0 206.636 1.895 10 0 BDAERN CC1(c2ccc3c(c2)C[C@H](CO)C3)OCCO1 ZINC000216136646 344140057 /nfs/dbraw/zinc/14/00/57/344140057.db2.gz 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WAZWEDJENDHVKI-BDAKNGLRSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(OC)cc1 ZINC000669375805 537958686 /nfs/dbraw/zinc/95/86/86/537958686.db2.gz VJDUPCDSFTYEIN-QMMMGPOBSA-N 0 0 229.301 1.305 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccc(OC)c(F)c1 ZINC000669375756 537958774 /nfs/dbraw/zinc/95/87/74/537958774.db2.gz TWISBVFCBVYYDV-SSDOTTSWSA-N 0 0 247.291 1.445 10 0 BDAERN [NH3+][C@@]1(C(=O)[O-])CC[C@H](Sc2ncco2)C1 ZINC000236310897 346224852 /nfs/dbraw/zinc/22/48/52/346224852.db2.gz QHXCGHBGNIBNHB-RCOVLWMOSA-N 0 0 228.273 1.101 10 0 BDAERN CC(=O)c1nc2cc(Br)cnc2[nH]1 ZINC000062365691 346243319 /nfs/dbraw/zinc/24/33/19/346243319.db2.gz RHXANWDBPAPVTG-UHFFFAOYSA-N 0 0 240.060 1.923 10 0 BDAERN CNS(=O)(=O)[C@H]1C[C@H](C)c2ccccc21 ZINC000669376179 537961868 /nfs/dbraw/zinc/96/18/68/537961868.db2.gz IPNSLXZVLKMJHJ-KWQFWETISA-N 0 0 225.313 1.784 10 0 BDAERN O[C@@H](CNc1ccc(Cl)nn1)C(F)F ZINC000236518257 346247357 /nfs/dbraw/zinc/24/73/57/346247357.db2.gz JPLWVZLPZQHHQW-BYPYZUCNSA-N 0 0 223.610 1.168 10 0 BDAERN O[C@H]1CCC[C@@H]1SC[C@H]1CCCO1 ZINC000236558824 346250297 /nfs/dbraw/zinc/25/02/97/346250297.db2.gz IRKWUVJYMHFTPU-UTLUCORTSA-N 0 0 202.319 1.812 10 0 BDAERN CC(C)(C)OC(=O)CNCc1ccc(O)cc1 ZINC000090136459 346284100 /nfs/dbraw/zinc/28/41/00/346284100.db2.gz GEPSGAZCRVXGNT-UHFFFAOYSA-N 0 0 237.299 1.824 10 0 BDAERN COC(=O)CC(=O)[C@@H](N)c1ccc(Cl)cc1 ZINC000669376678 537963010 /nfs/dbraw/zinc/96/30/10/537963010.db2.gz HXRURERILVWMPE-NSHDSACASA-N 0 0 241.674 1.472 10 0 BDAERN COc1c(N)nccc1Br ZINC000167533538 346264363 /nfs/dbraw/zinc/26/43/63/346264363.db2.gz GNIQIEYMMMXCJT-UHFFFAOYSA-N 0 0 203.039 1.435 10 0 BDAERN CCOC(=O)c1ccc(N2CCC[C@@H](O)C2)cc1 ZINC000034429114 346278146 /nfs/dbraw/zinc/27/81/46/346278146.db2.gz PAZZMOLTSRFLHA-CYBMUJFWSA-N 0 0 249.310 1.824 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2C[C@H]2C)c1N ZINC000052268082 179022111 /nfs/dbraw/zinc/02/21/11/179022111.db2.gz CMUJJIBJENROBU-PSASIEDQSA-N 0 0 204.273 1.715 10 0 BDAERN Cc1cccc(C)c1C(=O)N1CCO[C@@H](CO)C1 ZINC000225972671 179030788 /nfs/dbraw/zinc/03/07/88/179030788.db2.gz VSPOERGBUAJSDR-GFCCVEGCSA-N 0 0 249.310 1.137 10 0 BDAERN Cc1sc([C@@H](C)C[NH3+])nc1C(=O)[O-] ZINC000167633522 346293704 /nfs/dbraw/zinc/29/37/04/346293704.db2.gz SYCGCCRZYSSSLI-BYPYZUCNSA-N 0 0 200.263 1.212 10 0 BDAERN O=C(NC1CC(CO)C1)C1CCC=CCC1 ZINC000636231113 346362968 /nfs/dbraw/zinc/36/29/68/346362968.db2.gz ZBDOFXPCHYPZKE-UHFFFAOYSA-N 0 0 223.316 1.620 10 0 BDAERN Cn1cc(CC(=O)[C@H]2CCSC2)cn1 ZINC000159059770 346406112 /nfs/dbraw/zinc/40/61/12/346406112.db2.gz FEABKPYQSWPJJZ-VIFPVBQESA-N 0 0 210.302 1.285 10 0 BDAERN Cc1ccc2[nH]c(N(C)C[C@@H](C)O)nc2c1 ZINC000725241218 537978031 /nfs/dbraw/zinc/97/80/31/537978031.db2.gz CZKPDLRCBAQMLK-SECBINFHSA-N 0 0 219.288 1.688 10 0 BDAERN CN(C)Cc1cc(C[NH3+])c(F)cc1F ZINC000669379428 537980041 /nfs/dbraw/zinc/98/00/41/537980041.db2.gz AZEDCJDCUSCIEQ-UHFFFAOYSA-N 0 0 200.232 1.485 10 0 BDAERN Cc1cccc(CNC(=O)c2ccnc(N)c2)c1 ZINC000050705083 179088254 /nfs/dbraw/zinc/08/82/54/179088254.db2.gz IAVRINWPSUDACW-UHFFFAOYSA-N 0 0 241.294 1.902 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)NCc1cccc2c1OCO2 ZINC000170806739 346453294 /nfs/dbraw/zinc/45/32/94/346453294.db2.gz BHWGDKMOOSVZDY-SCZZXKLOSA-N 0 0 248.282 1.623 10 0 BDAERN Cc1cccc(N)c1C(=O)NC[C@@H]1CCCCO1 ZINC000042811338 179118754 /nfs/dbraw/zinc/11/87/54/179118754.db2.gz WVBVOOKOIYKTHW-NSHDSACASA-N 0 0 248.326 1.876 10 0 BDAERN Nc1c(C=O)cnn1[C@H]1CCCSC1 ZINC000725242390 537983661 /nfs/dbraw/zinc/98/36/61/537983661.db2.gz YPXUGFUMSAJNML-QMMMGPOBSA-N 0 0 211.290 1.346 10 0 BDAERN CC(C)C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](CCO)C1 ZINC000387825563 347100522 /nfs/dbraw/zinc/10/05/22/347100522.db2.gz NCBZFLHPVDRZGH-YNEHKIRRSA-N 0 0 239.359 1.900 10 0 BDAERN Cc1cccc(N)c1C(=O)NCCn1cccn1 ZINC000042538505 179118768 /nfs/dbraw/zinc/11/87/68/179118768.db2.gz ICYCJBVMHLZZQN-UHFFFAOYSA-N 0 0 244.298 1.204 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)N[C@H]1C[C@H]1C ZINC000052272301 179120714 /nfs/dbraw/zinc/12/07/14/179120714.db2.gz KTOLHLGNBSXAST-SCZZXKLOSA-N 0 0 240.328 1.264 10 0 BDAERN CC[C@H](C)[C@@H]1N(C(C)=O)C[C@@]12C[C@H]1O[C@H]1C2 ZINC000669380040 537984443 /nfs/dbraw/zinc/98/44/43/537984443.db2.gz GTCLRQDMODBBIP-AHRFKUBPSA-N 0 0 223.316 1.811 10 0 BDAERN CCOC(=O)[C@H]1Cc2c(cccc2C)N1 ZINC000202160959 346590529 /nfs/dbraw/zinc/59/05/29/346590529.db2.gz UQSQCUFITNCTFU-LLVKDONJSA-N 0 0 205.257 1.895 10 0 BDAERN O=C1CCC(O[C@@H]2CCCC[C@@H]2O)CC1 ZINC000164149193 346592381 /nfs/dbraw/zinc/59/23/81/346592381.db2.gz LVXLYSWSNZWHGU-NWDGAFQWSA-N 0 0 212.289 1.818 10 0 BDAERN Cn1cc(C(=O)[C@@H](N)c2cccs2)cn1 ZINC000164358143 346602143 /nfs/dbraw/zinc/60/21/43/346602143.db2.gz OHYIKHKQMURCRR-VIFPVBQESA-N 0 0 221.285 1.364 10 0 BDAERN CC(=O)c1ccnc(Br)n1 ZINC000585672745 346652313 /nfs/dbraw/zinc/65/23/13/346652313.db2.gz YFOXMHMMBHVXSV-UHFFFAOYSA-N 0 0 201.023 1.442 10 0 BDAERN NC(=O)NC(=O)c1cccc(F)c1Cl ZINC000165534359 346654135 /nfs/dbraw/zinc/65/41/35/346654135.db2.gz RKGHTTSOLIZWPA-UHFFFAOYSA-N 0 0 216.599 1.288 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)[C@H]1CC1(C)C ZINC000305201631 346659026 /nfs/dbraw/zinc/65/90/26/346659026.db2.gz LENPBHUQKHSNFW-BDAKNGLRSA-N 0 0 213.321 1.556 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]2CC(=O)N[C@H](C)C2)c1 ZINC000408164837 179137928 /nfs/dbraw/zinc/13/79/28/179137928.db2.gz JZTHUERPQBRMBL-MNOVXSKESA-N 0 0 246.310 1.848 10 0 BDAERN CCc1cnc(CS(C)(=O)=O)s1 ZINC000164759757 346623721 /nfs/dbraw/zinc/62/37/21/346623721.db2.gz WDXKNRHMQKTEQZ-UHFFFAOYSA-N 0 0 205.304 1.250 10 0 BDAERN CC(C)(CO)NC(=O)[C@@]1(C)CCCS1 ZINC000164775583 346624911 /nfs/dbraw/zinc/62/49/11/346624911.db2.gz FUJMGKRUHAPNNH-SNVBAGLBSA-N 0 0 217.334 1.159 10 0 BDAERN CC(C)Cn1cnc(Cl)c(N)c1=O ZINC000164790750 346626096 /nfs/dbraw/zinc/62/60/96/346626096.db2.gz LLUNTNWOWHDXAF-UHFFFAOYSA-N 0 0 201.657 1.135 10 0 BDAERN Cc1cccc(NC(=O)N2CCC[C@@H](O)[C@@H]2C)n1 ZINC000296236073 179132523 /nfs/dbraw/zinc/13/25/23/179132523.db2.gz GNOOCLXCNVDRFS-WDEREUQCSA-N 0 0 249.314 1.767 10 0 BDAERN NCC(=O)c1c(F)cccc1Br ZINC000165067055 346637557 /nfs/dbraw/zinc/63/75/57/346637557.db2.gz GSFMBYGTEBTKOH-UHFFFAOYSA-N 0 0 232.052 1.730 10 0 BDAERN C[C@H](C(F)(F)F)S(=O)(=O)N1CCC[C@H]1C ZINC000248433003 323134895 /nfs/dbraw/zinc/13/48/95/323134895.db2.gz WQTHXTLFRXGTEW-RNFRBKRXSA-N 0 0 245.266 1.751 10 0 BDAERN Cc1cccc(Nc2ncnc(N)c2N)n1 ZINC000040685321 179160101 /nfs/dbraw/zinc/16/01/01/179160101.db2.gz SCBPFGVFKMUESS-UHFFFAOYSA-N 0 0 216.248 1.088 10 0 BDAERN Cc1cccc(OC[C@@H]2CCOC2)c1N ZINC000041045933 179171125 /nfs/dbraw/zinc/17/11/25/179171125.db2.gz POMOFHDXHRROQS-SNVBAGLBSA-N 0 0 207.273 1.993 10 0 BDAERN COC(=O)C[C@H]1C(=O)CCc2cccc(OC)c21 ZINC000038418540 347164028 /nfs/dbraw/zinc/16/40/28/347164028.db2.gz ZPXGRMOOYGHXFE-JTQLQIEISA-N 0 0 248.278 1.857 10 0 BDAERN COc1ccc2cc3c(cc2c1)C(=O)NC3=O ZINC000038813166 347167843 /nfs/dbraw/zinc/16/78/43/347167843.db2.gz BIAFSNKHRJOANX-UHFFFAOYSA-N 0 0 227.219 1.732 10 0 BDAERN CCOC(=O)[C@@H]1CC[C@H](c2ccc(N)cc2)N1 ZINC000039076843 347176801 /nfs/dbraw/zinc/17/68/01/347176801.db2.gz ODNDHOYGGHVUQN-NEPJUHHUSA-N 0 0 234.299 1.625 10 0 BDAERN CO[C@@H]1C[C@@](O)(c2cccc(C)c2)CCO1 ZINC000039076236 347176954 /nfs/dbraw/zinc/17/69/54/347176954.db2.gz GGNIIRRMPIDLOF-QWHCGFSZSA-N 0 0 222.284 1.966 10 0 BDAERN CC(=O)c1ccc(C(=O)OC(C)C)cn1 ZINC000034590464 347182061 /nfs/dbraw/zinc/18/20/61/347182061.db2.gz NLEDCVAEGPAOOX-UHFFFAOYSA-N 0 0 207.229 1.849 10 0 BDAERN CCS(=O)(=O)NN=C1CC[C@@H](C)C1 ZINC000382175187 347216907 /nfs/dbraw/zinc/21/69/07/347216907.db2.gz XRRIHEZRJBQIFR-SSDOTTSWSA-N 0 0 204.295 1.102 10 0 BDAERN Cc1ccsc1[C@@H](O)[C@H](C)S(C)(=O)=O ZINC000167829403 347243647 /nfs/dbraw/zinc/24/36/47/347243647.db2.gz FIDXMSGVRUBKQE-YUMQZZPRSA-N 0 0 234.342 1.523 10 0 BDAERN Cc1ncc(C[C@@]2(C(=O)[O-])CC[NH2+]C2)s1 ZINC000062878862 347243667 /nfs/dbraw/zinc/24/36/67/347243667.db2.gz VJVVROSGAHFOMB-JTQLQIEISA-N 0 0 226.301 1.058 10 0 BDAERN Cc1cccc([C@H]2NCCNC2=O)c1C ZINC000051925353 179205063 /nfs/dbraw/zinc/20/50/63/179205063.db2.gz YHFQBFCHCCBGSD-LLVKDONJSA-N 0 0 204.273 1.064 10 0 BDAERN CO[C@H]([C@H](C)NC(=O)OC(C)C)C1CC1 ZINC000388352816 347349840 /nfs/dbraw/zinc/34/98/40/347349840.db2.gz PBVDQTLECAPKGY-WCBMZHEXSA-N 0 0 215.293 1.935 10 0 BDAERN NS(=O)(=O)c1occc1-c1ccc(F)o1 ZINC000675055346 537989211 /nfs/dbraw/zinc/98/92/11/537989211.db2.gz QRGUAYLJVJXECL-UHFFFAOYSA-N 0 0 231.204 1.326 10 0 BDAERN Cc1cccc2c1N(CCCCO)C(=O)C2=O ZINC000044363641 179218322 /nfs/dbraw/zinc/21/83/22/179218322.db2.gz RBKQOYAJPBCVTE-UHFFFAOYSA-N 0 0 233.267 1.297 10 0 BDAERN CN(C)Nc1nc(Cl)ncc1Cl ZINC000149622251 347381730 /nfs/dbraw/zinc/38/17/30/347381730.db2.gz YJWVZALMZMHWKG-UHFFFAOYSA-N 0 0 207.064 1.672 10 0 BDAERN CC[C@@H]1Cc2c(c(C(=O)OC)ccc2N)O1 ZINC000616567631 347431578 /nfs/dbraw/zinc/43/15/78/347431578.db2.gz HCIIPUQKABTIPI-SSDOTTSWSA-N 0 0 221.256 1.769 10 0 BDAERN Cc1ccccc1-c1cnc(N)nc1N ZINC000026466053 179236198 /nfs/dbraw/zinc/23/61/98/179236198.db2.gz GEJRCLMSDDUAOJ-UHFFFAOYSA-N 0 0 200.245 1.616 10 0 BDAERN C[C@@H](CN1CCCCCC1=O)C(N)=S ZINC000036678166 347435630 /nfs/dbraw/zinc/43/56/30/347435630.db2.gz HSARJAMCPGUSPS-QMMMGPOBSA-N 0 0 214.334 1.311 10 0 BDAERN C[C@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(N)=S ZINC000036677597 347435870 /nfs/dbraw/zinc/43/58/70/347435870.db2.gz QQVMAFPDUYOYNR-HLTSFMKQSA-N 0 0 216.350 1.018 10 0 BDAERN O=C([O-])[C@H]1CCC[N@@H+]([C@H]2CCCSC2)C1 ZINC000250999139 362831497 /nfs/dbraw/zinc/83/14/97/362831497.db2.gz DIFZBXHVNFXQOG-UWVGGRQHSA-N 0 0 229.345 1.679 10 0 BDAERN Cc1ccccc1-c1nnc2sc(CN)nn21 ZINC000020391760 179240073 /nfs/dbraw/zinc/24/00/73/179240073.db2.gz YGVKOFHTOVDHAZ-UHFFFAOYSA-N 0 0 245.311 1.620 10 0 BDAERN Cc1ccccc1CC1(C(=O)[O-])CC[NH2+]CC1 ZINC000041260701 179260591 /nfs/dbraw/zinc/26/05/91/179260591.db2.gz GWHXPCSXFYWKBK-UHFFFAOYSA-N 0 0 233.311 1.992 10 0 BDAERN Fc1cc(NCC[C@@H]2CCCO2)ncn1 ZINC000150049253 347592164 /nfs/dbraw/zinc/59/21/64/347592164.db2.gz CRLIVSSAPKDZRC-QMMMGPOBSA-N 0 0 211.240 1.597 10 0 BDAERN 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1.613 10 0 BDAERN CCC1CCC(NC(=O)CNC(=O)NC)CC1 ZINC000090022238 191001243 /nfs/dbraw/zinc/00/12/43/191001243.db2.gz CFQDAOLGNBAJMC-UHFFFAOYSA-N 0 0 241.335 1.000 10 0 BDAERN CC(C)(C)OC(=O)c1cnc(N)s1 ZINC000306745295 538043897 /nfs/dbraw/zinc/04/38/97/538043897.db2.gz ZZPQHXKKVGNQIA-UHFFFAOYSA-N 0 0 200.263 1.681 10 0 BDAERN C[C@H]1CN(c2csc(C=O)c2)C[C@H]1O ZINC000307431837 538046704 /nfs/dbraw/zinc/04/67/04/538046704.db2.gz LWSZKZTVCFUNSK-OIBJUYFYSA-N 0 0 211.286 1.378 10 0 BDAERN CC(=O)Nc1cc(=O)c2ccccc2[nH]1 ZINC000071973990 191004824 /nfs/dbraw/zinc/00/48/24/191004824.db2.gz NUPODFLPUFFRBR-UHFFFAOYSA-N 0 0 202.213 1.487 10 0 BDAERN C[NH2+][C@H](C)C(=O)N[C@@H](C)Cc1ccc(C)s1 ZINC000070716457 350052338 /nfs/dbraw/zinc/05/23/38/350052338.db2.gz WGWALNJEWKIRLN-WCBMZHEXSA-N 0 0 240.372 1.712 10 0 BDAERN CSCCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000603921963 350053769 /nfs/dbraw/zinc/05/37/69/350053769.db2.gz ZAOMMMAUGFAAEK-RKDXNWHRSA-N 0 0 217.334 1.159 10 0 BDAERN C[C@@H]1CCN(c2ccnc(F)c2)[C@H]1CO ZINC000299918492 350053826 /nfs/dbraw/zinc/05/38/26/350053826.db2.gz ZXBDQQQYCAJQBH-SCZZXKLOSA-N 0 0 210.252 1.428 10 0 BDAERN Nc1ccc(SC[C@H]2CCOC2=O)cc1 ZINC000217493001 350059569 /nfs/dbraw/zinc/05/95/69/350059569.db2.gz LTENBJBMIUCKQJ-MRVPVSSYSA-N 0 0 223.297 1.924 10 0 BDAERN Nc1nnc(S[C@H]2CCCC2=O)s1 ZINC000003559538 350082665 /nfs/dbraw/zinc/08/26/65/350082665.db2.gz QWEQAIONWPYMEQ-YFKPBYRVSA-N 0 0 215.303 1.334 10 0 BDAERN CC(=O)[C@H]1CCc2ccccc2N1C(C)=O ZINC000150250299 350069705 /nfs/dbraw/zinc/06/97/05/350069705.db2.gz HJESSQDOQSUIQE-GFCCVEGCSA-N 0 0 217.268 1.943 10 0 BDAERN Cc1nc(N)sc1[S@](=O)c1ccccn1 ZINC000026568067 180000595 /nfs/dbraw/zinc/00/05/95/180000595.db2.gz OHDZZFJEVYLORR-HNNXBMFYSA-N 0 0 239.325 1.595 10 0 BDAERN Cc1nc2n[nH]cc2c(NC(C)(C)C)n1 ZINC000089222450 180013205 /nfs/dbraw/zinc/01/32/05/180013205.db2.gz MRXIIPOXMSVOHY-UHFFFAOYSA-N 0 0 205.265 1.872 10 0 BDAERN Cc1nc(N[C@H]2CCS(=O)(=O)C2)sc1C ZINC000042562286 180025094 /nfs/dbraw/zinc/02/50/94/180025094.db2.gz WTOFDKZSCOZQAS-QMMMGPOBSA-N 0 0 246.357 1.359 10 0 BDAERN Cc1nc(N[C@H]2CCC(=O)N[C@@H]2C)sc1C ZINC000335603083 180025285 /nfs/dbraw/zinc/02/52/85/180025285.db2.gz PCASLRHPECUZEB-APPZFPTMSA-N 0 0 239.344 1.839 10 0 BDAERN Cc1[nH]c(=O)ncc1I ZINC000299888926 180026849 /nfs/dbraw/zinc/02/68/49/180026849.db2.gz ARALYEFUCFMQMW-UHFFFAOYSA-N 0 0 236.012 1.095 10 0 BDAERN COC(=O)[C@H](N)Cc1ccc(OC)c(C)c1 ZINC000057515893 350128460 /nfs/dbraw/zinc/12/84/60/350128460.db2.gz LBYOBWSOJZETCR-SNVBAGLBSA-N 0 0 223.272 1.046 10 0 BDAERN Cc1nc([C@@H](N)c2cc(F)ccc2F)no1 ZINC000036762186 180039178 /nfs/dbraw/zinc/03/91/78/180039178.db2.gz BTYGAOCMJVBVPM-VIFPVBQESA-N 0 0 225.198 1.704 10 0 BDAERN Cc1nc([C@@H](N)c2cccc(F)c2)no1 ZINC000036762300 180039599 /nfs/dbraw/zinc/03/95/99/180039599.db2.gz RHYSMTIWIHKBCU-VIFPVBQESA-N 0 0 207.208 1.565 10 0 BDAERN Cc1nc([C@@H]2CCCN2CC(N)=O)cs1 ZINC000189780143 180044078 /nfs/dbraw/zinc/04/40/78/180044078.db2.gz VUUJYIVBFPQRPC-VIFPVBQESA-N 0 0 225.317 1.074 10 0 BDAERN Cc1nc([C@@H]2CCCN2CCO)cs1 ZINC000189759330 180044083 /nfs/dbraw/zinc/04/40/83/180044083.db2.gz IGVQWKYOOHNDSX-JTQLQIEISA-N 0 0 212.318 1.581 10 0 BDAERN Cc1nc2[nH]nc(-c3ccccc3)c2c(=O)[nH]1 ZINC000089222845 180059790 /nfs/dbraw/zinc/05/97/90/180059790.db2.gz HLISGEVIJLXYKM-UHFFFAOYSA-N 0 0 226.239 1.622 10 0 BDAERN Cc1nc2[nH]c(=O)[nH]c2c(C)c1Br ZINC000071495120 180060045 /nfs/dbraw/zinc/06/00/45/180060045.db2.gz PCIMVXGAXVUQNE-UHFFFAOYSA-N 0 0 242.076 1.631 10 0 BDAERN COC(=O)[C@H]1c2cc(Cl)ccc2N(C)C1=O ZINC000725256205 538055423 /nfs/dbraw/zinc/05/54/23/538055423.db2.gz XGYJDPBVCYJNND-VIFPVBQESA-N 0 0 239.658 1.573 10 0 BDAERN Cc1nc2cc(N3CC[C@H](O)C3)c(N)cc2s1 ZINC000061709401 180082003 /nfs/dbraw/zinc/08/20/03/180082003.db2.gz DMMYBLGISGXQEA-QMMMGPOBSA-N 0 0 249.339 1.758 10 0 BDAERN Cc1nc2c(cc1C(=O)[O-])C[N@H+](C)CC2 ZINC000082480941 180069538 /nfs/dbraw/zinc/06/95/38/180069538.db2.gz FERMKCGSGVVNGF-UHFFFAOYSA-N 0 0 206.245 1.076 10 0 BDAERN Cc1nc2ccnc(Br)n2n1 ZINC000082372109 180107266 /nfs/dbraw/zinc/10/72/66/180107266.db2.gz HFFLQQPXLHGJBB-UHFFFAOYSA-N 0 0 213.038 1.195 10 0 BDAERN Cc1nc2ccccc2n1C(=O)N1CCOCC1 ZINC000000173495 180101599 /nfs/dbraw/zinc/10/15/99/180101599.db2.gz RSJCFCMLFKAYID-UHFFFAOYSA-N 0 0 245.282 1.645 10 0 BDAERN CC[C@H](C)c1noc(CC(=O)c2ccnn2C)n1 ZINC000725257669 538065078 /nfs/dbraw/zinc/06/50/78/538065078.db2.gz UERMAFSNJOJSSW-QMMMGPOBSA-N 0 0 248.286 1.742 10 0 BDAERN O=C1CN[C@@H](c2ccc(Br)cc2)N1 ZINC000042785221 350178378 /nfs/dbraw/zinc/17/83/78/350178378.db2.gz LREDDOKZQHCRSA-SECBINFHSA-N 0 0 241.088 1.167 10 0 BDAERN CO[C@@H](C)C(=O)C1=C(O)C(C)(C)CCC1 ZINC000725257254 538065774 /nfs/dbraw/zinc/06/57/74/538065774.db2.gz MILPUHFSGLIZKJ-IUCAKERBSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1csc2nc(C)c(C[NH2+]CC(=O)[O-])n12 ZINC000037250855 180118115 /nfs/dbraw/zinc/11/81/15/180118115.db2.gz SJVDGCQZLIMMAO-UHFFFAOYSA-N 0 0 239.300 1.187 10 0 BDAERN O=c1cc[nH]c(=O)n1-c1ccc(Cl)cc1 ZINC000034172326 350169069 /nfs/dbraw/zinc/16/90/69/350169069.db2.gz JRUHCQDRPNYCID-UHFFFAOYSA-N 0 0 222.631 1.179 10 0 BDAERN C/C=C\C(=O)Nc1cnn(C2CCOCC2)c1 ZINC000101322565 191064266 /nfs/dbraw/zinc/06/42/66/191064266.db2.gz CPWSQKWSFFDPHB-IHWYPQMZSA-N 0 0 235.287 1.749 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1cnccn1 ZINC000038095250 180163405 /nfs/dbraw/zinc/16/34/05/180163405.db2.gz ZXOFFXPAJRVLRJ-UHFFFAOYSA-N 0 0 229.243 1.015 10 0 BDAERN CC(C)(O)c1cn2nc(Cl)ccc2n1 ZINC000116155034 191071847 /nfs/dbraw/zinc/07/18/47/191071847.db2.gz KXRHORULMJTHEW-UHFFFAOYSA-N 0 0 211.652 1.610 10 0 BDAERN Cc1ncc([C@H]2NC(=O)[C@H]3CCCCN32)cn1 ZINC000329595354 180176711 /nfs/dbraw/zinc/17/67/11/180176711.db2.gz BTOXKCMXLVKHOP-MNOVXSKESA-N 0 0 232.287 1.608 10 0 BDAERN Cc1nccc(-n2ncc3ccc(N)cc32)n1 ZINC000054937194 180180124 /nfs/dbraw/zinc/18/01/24/180180124.db2.gz GINGMJACDFUWBZ-UHFFFAOYSA-N 0 0 225.255 1.706 10 0 BDAERN Cc1n[nH]c(C)c1CNCc1ccnc(C)n1 ZINC000038037644 180189302 /nfs/dbraw/zinc/18/93/02/180189302.db2.gz ANFUCGRUTORLON-UHFFFAOYSA-N 0 0 231.303 1.415 10 0 BDAERN Cc1ncccc1NC(=O)C(=O)N[C@H](C)C1CC1 ZINC000072608810 180224561 /nfs/dbraw/zinc/22/45/61/180224561.db2.gz ZUDIZGJFNLVGIC-MRVPVSSYSA-N 0 0 247.298 1.243 10 0 BDAERN NC(=O)N/N=C/c1cscc1Br ZINC000071250846 350232165 /nfs/dbraw/zinc/23/21/65/350232165.db2.gz WKFSELFHDUPXME-XLUWADSXSA-N 0 0 248.105 1.513 10 0 BDAERN Cc1nccn1-c1ncnc(Cl)c1N ZINC000062364771 180230028 /nfs/dbraw/zinc/23/00/28/180230028.db2.gz JCZSVGVPRBKQQY-UHFFFAOYSA-N 0 0 209.640 1.206 10 0 BDAERN C[C@H](C(=O)C1CCC1)C(=O)[C@H]1CCOC1 ZINC000725258428 538075348 /nfs/dbraw/zinc/07/53/48/538075348.db2.gz YHUXBQAUZZLJMY-SCZZXKLOSA-N 0 0 210.273 1.597 10 0 BDAERN O[C@@H]1COC[C@H]1Sc1nc2ccccc2o1 ZINC000304196381 350239368 /nfs/dbraw/zinc/23/93/68/350239368.db2.gz BKHCPDNALYKLGU-PSASIEDQSA-N 0 0 237.280 1.680 10 0 BDAERN COc1cc(C)nc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000605146502 350257822 /nfs/dbraw/zinc/25/78/22/350257822.db2.gz ABIOCILGCVQTAJ-ZJUUUORDSA-N 0 0 237.303 1.509 10 0 BDAERN COc1cc(O)c(OC)c(OC)c1O ZINC000075601449 187443195 /nfs/dbraw/zinc/44/31/95/187443195.db2.gz IDNSUBBOGYHOQH-UHFFFAOYSA-N 0 0 200.190 1.124 10 0 BDAERN C[C@@H]1C[C@H](C)CN[C@@H]1C(=O)OC(C)(C)C ZINC000725261728 538086846 /nfs/dbraw/zinc/08/68/46/538086846.db2.gz DTDIKBQHOGBWET-AEJSXWLSSA-N 0 0 213.321 1.962 10 0 BDAERN Cc1nccn1CCOc1ccccc1CO ZINC000049330880 180261941 /nfs/dbraw/zinc/26/19/41/180261941.db2.gz BXUJEIVIIWMKKA-UHFFFAOYSA-N 0 0 232.283 1.763 10 0 BDAERN Cc1nccn1CC[S@](=O)c1ccccc1N ZINC000049331606 180263169 /nfs/dbraw/zinc/26/31/69/180263169.db2.gz GCLLBMQLANHCCO-QGZVFWFLSA-N 0 0 249.339 1.582 10 0 BDAERN O=C1NCC[C@@H]1Oc1ccc(OCC2CC2)nc1 ZINC000223294458 350272358 /nfs/dbraw/zinc/27/23/58/350272358.db2.gz MFMVRPHQRMNKFK-NSHDSACASA-N 0 0 248.282 1.138 10 0 BDAERN C[C@@H]1Oc2c(C[NH3+])cccc2C[C@@H]1C(=O)[O-] ZINC000725260791 538083562 /nfs/dbraw/zinc/08/35/62/538083562.db2.gz WSLKTRKIIYNTTH-XVKPBYJWSA-N 0 0 221.256 1.170 10 0 BDAERN Cc1nccn1[C@H](C)C(=O)NC(C)(C)C ZINC000104293051 180271536 /nfs/dbraw/zinc/27/15/36/180271536.db2.gz DEMDJUMVYMAZHE-MRVPVSSYSA-N 0 0 209.293 1.667 10 0 BDAERN CS[C@H](C)C(=O)Nc1cccc(N)c1 ZINC000038063503 350301052 /nfs/dbraw/zinc/30/10/52/350301052.db2.gz BTHFQJLZTIJHPF-SSDOTTSWSA-N 0 0 210.302 1.959 10 0 BDAERN CCN1CCO[C@@](O)(c2ccccc2)[C@@H]1C ZINC000039650451 350344638 /nfs/dbraw/zinc/34/46/38/350344638.db2.gz KUUJFIZDDLCPNF-WCQYABFASA-N 0 0 221.300 1.572 10 0 BDAERN Cc1ncoc1-c1nc([C@H]2CCCCN2)no1 ZINC000083334096 180296408 /nfs/dbraw/zinc/29/64/08/180296408.db2.gz OODOTUVKKPHISL-MRVPVSSYSA-N 0 0 234.259 1.848 10 0 BDAERN Cc1ncsc1C(=O)Nc1ccncc1N ZINC000062725857 180306505 /nfs/dbraw/zinc/30/65/05/180306505.db2.gz ZILSZAALFIJZDV-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN Cc1nn(C)c(C)c1-c1nnc(N)s1 ZINC000020216215 180333290 /nfs/dbraw/zinc/33/32/90/180333290.db2.gz GEXSDJWMGAOSBQ-UHFFFAOYSA-N 0 0 209.278 1.138 10 0 BDAERN Cc1ncsc1CSC[C@H]([NH3+])C(=O)[O-] ZINC000083252089 180323274 /nfs/dbraw/zinc/32/32/74/180323274.db2.gz CULQVRCETLAKHE-LURJTMIESA-N 0 0 232.330 1.097 10 0 BDAERN Cc1nn(C)c(C)c1NCc1ccncn1 ZINC000054788784 180343200 /nfs/dbraw/zinc/34/32/00/180343200.db2.gz GFBXIONVYZGTEZ-UHFFFAOYSA-N 0 0 217.276 1.439 10 0 BDAERN Cc1nn(C)c(C)c1NCc1ccnn1C ZINC000036901221 180344116 /nfs/dbraw/zinc/34/41/16/180344116.db2.gz DARGNQZSWFHMGR-UHFFFAOYSA-N 0 0 219.292 1.383 10 0 BDAERN Cc1nn(C)c(C)c1NCC(C)(C)CO ZINC000082711379 180344333 /nfs/dbraw/zinc/34/43/33/180344333.db2.gz AJEHJYDMXFAJGD-UHFFFAOYSA-N 0 0 211.309 1.467 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)[C@H]2CCCO2)c1N ZINC000036749417 180360233 /nfs/dbraw/zinc/36/02/33/180360233.db2.gz AXQVJGZZQDMDKB-IONNQARKSA-N 0 0 224.308 1.290 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@H]2C)c1C=O ZINC000034956990 180354279 /nfs/dbraw/zinc/35/42/79/180354279.db2.gz CLEUMTZSOMYYSP-SECBINFHSA-N 0 0 221.304 1.920 10 0 BDAERN Cc1nn(C)c(NCCCn2ccnc2)c1N ZINC000036749106 180358112 /nfs/dbraw/zinc/35/81/12/180358112.db2.gz VKYXXNCCXUSUEI-UHFFFAOYSA-N 0 0 234.307 1.009 10 0 BDAERN Cc1nn(C)c(C)c1CNC(=O)N[C@H]1C[C@@H]1C ZINC000173493051 180338156 /nfs/dbraw/zinc/33/81/56/180338156.db2.gz WSZMOPSZNMTYQN-CPCISQLKSA-N 0 0 236.319 1.245 10 0 BDAERN Cc1nn(C)c(OCc2ccccc2)c1N ZINC000036749448 180360675 /nfs/dbraw/zinc/36/06/75/180360675.db2.gz PTATWYUDMCMLNA-UHFFFAOYSA-N 0 0 217.272 1.890 10 0 BDAERN Nc1ccc(-c2cn3ncccc3n2)cc1 ZINC000034120874 350463980 /nfs/dbraw/zinc/46/39/80/350463980.db2.gz LRRIQAMYDCVRFK-UHFFFAOYSA-N 0 0 210.240 1.979 10 0 BDAERN CCOC(=O)N1CCc2onc(OC)c2C1 ZINC000059467582 350492171 /nfs/dbraw/zinc/49/21/71/350492171.db2.gz CYPGMJUSWKXRCG-UHFFFAOYSA-N 0 0 226.232 1.198 10 0 BDAERN COC(=O)C(C(=O)OC)[C@H]1C=CCCC1 ZINC000034541884 350471132 /nfs/dbraw/zinc/47/11/32/350471132.db2.gz VGBZQJBOIIWNQG-QMMMGPOBSA-N 0 0 212.245 1.305 10 0 BDAERN COc1ccc(-c2cncc(C=O)c2)cn1 ZINC000125033172 538093672 /nfs/dbraw/zinc/09/36/72/538093672.db2.gz NKYOYQXZOIIYDP-UHFFFAOYSA-N 0 0 214.224 1.965 10 0 BDAERN Nc1cn2c(n1)C[C@H](C(F)(F)F)CC2 ZINC000409436588 350479835 /nfs/dbraw/zinc/47/98/35/350479835.db2.gz LGFPXAJLLUGXDD-RXMQYKEDSA-N 0 0 205.183 1.590 10 0 BDAERN COC(=O)c1cc2n(CC3CCC3)ccn2n1 ZINC000409437122 350480296 /nfs/dbraw/zinc/48/02/96/350480296.db2.gz CGBXVZCWXXODST-UHFFFAOYSA-N 0 0 233.271 1.723 10 0 BDAERN C[C@H]1OCC[C@H]1Nc1nccc2nccnc21 ZINC000621285226 350508085 /nfs/dbraw/zinc/50/80/85/350508085.db2.gz RPUYQWUKIZKCCP-RKDXNWHRSA-N 0 0 230.271 1.614 10 0 BDAERN Cc1nnc(-n2ncc([C@H](C)O)c2C)s1 ZINC000072415766 180396011 /nfs/dbraw/zinc/39/60/11/180396011.db2.gz REUHVYRUKZITFL-LURJTMIESA-N 0 0 224.289 1.394 10 0 BDAERN Cc1nn(CCn2cc(N)cn2)c(C)c1Cl ZINC000050615029 180389799 /nfs/dbraw/zinc/38/97/99/180389799.db2.gz YUPWDECROGWGNT-UHFFFAOYSA-N 0 0 239.710 1.632 10 0 BDAERN C[C@@H]1CN(c2ccnc(F)c2)C[C@@H](C)O1 ZINC000227639546 350504879 /nfs/dbraw/zinc/50/48/79/350504879.db2.gz FHZYBDZTNOFPRJ-RKDXNWHRSA-N 0 0 210.252 1.834 10 0 BDAERN O=C([C@@H]1CCCCS1)N1CC[C@@H](CCO)C1 ZINC000163540542 350528856 /nfs/dbraw/zinc/52/88/56/350528856.db2.gz APVOQFKKMPVAMT-QWRGUYRKSA-N 0 0 243.372 1.503 10 0 BDAERN Cc1nnc(C(=O)N[C@@H](C)[C@@H]2CCCO2)s1 ZINC000183330327 180399888 /nfs/dbraw/zinc/39/98/88/180399888.db2.gz IODBSQQTWDVOAS-XPUUQOCRSA-N 0 0 241.316 1.144 10 0 BDAERN O=C(CSCCO)c1cc(F)ccc1F ZINC000037352816 362966574 /nfs/dbraw/zinc/96/65/74/362966574.db2.gz PZFSSULOHQIRLF-UHFFFAOYSA-N 0 0 232.251 1.873 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@H]1CCCCN1C ZINC000725266473 538095598 /nfs/dbraw/zinc/09/55/98/538095598.db2.gz AELRMTFZGVINMC-MRVPVSSYSA-N 0 0 238.291 1.138 10 0 BDAERN Cn1cnc2c1ccnc2Br ZINC000228776119 350558002 /nfs/dbraw/zinc/55/80/02/350558002.db2.gz WSVDUZLQDXFXTG-UHFFFAOYSA-N 0 0 212.050 1.731 10 0 BDAERN O=C1CCN(C2(C(F)(F)F)CC2)C(=O)C1 ZINC000229657399 350583439 /nfs/dbraw/zinc/58/34/39/350583439.db2.gz IOXRZSAPZBDVDJ-UHFFFAOYSA-N 0 0 221.178 1.273 10 0 BDAERN COC(=O)N1CCO[C@H](c2cccnc2)CC1 ZINC000616594041 350589870 /nfs/dbraw/zinc/58/98/70/350589870.db2.gz MWNJJMZDRCXTNS-NSHDSACASA-N 0 0 236.271 1.611 10 0 BDAERN CC1(C)OC[C@H](NC=O)[C@H](c2ccccc2)O1 ZINC000095829853 187455892 /nfs/dbraw/zinc/45/58/92/187455892.db2.gz HOGCFPJAXJYGEJ-RYUDHWBXSA-N 0 0 235.283 1.625 10 0 BDAERN CC[C@@H](NC[C@@H](C)CC(C)(C)OC)C(=O)OC ZINC000725266729 538097107 /nfs/dbraw/zinc/09/71/07/538097107.db2.gz AJRJBAPCRYPODQ-WDEREUQCSA-N 0 0 245.363 1.979 10 0 BDAERN CCCCCC(=O)N[C@@H]1CCOC1=S ZINC000002386860 168638621 /nfs/dbraw/zinc/63/86/21/168638621.db2.gz KQFCPSNQFBHUKA-MRVPVSSYSA-N 0 0 215.318 1.799 10 0 BDAERN COC[C@H](C)C(=O)N(C)c1ccc(Cl)nn1 ZINC000155804738 191116014 /nfs/dbraw/zinc/11/60/14/191116014.db2.gz JBIVIDNOBQCPEX-ZETCQYMHSA-N 0 0 243.694 1.375 10 0 BDAERN COC(=O)c1cn([C@@H](C)c2ccccc2)nn1 ZINC000231844202 350639993 /nfs/dbraw/zinc/63/99/93/350639993.db2.gz KVPPNXXLFPRPAG-VIFPVBQESA-N 0 0 231.255 1.674 10 0 BDAERN CC(C)[C@H](O)Cc1nc(-c2cccnc2)no1 ZINC000104054229 187459879 /nfs/dbraw/zinc/45/98/79/187459879.db2.gz JPNJIYWCPJNCCV-SNVBAGLBSA-N 0 0 233.271 1.691 10 0 BDAERN CCC[C@@H]1NCN([C@H]2CCSC2)C1=O ZINC000231468251 350626088 /nfs/dbraw/zinc/62/60/88/350626088.db2.gz FLAOPHPGXGJSFE-IUCAKERBSA-N 0 0 214.334 1.050 10 0 BDAERN CC(=O)N1CCOC[C@@H](c2ccc(F)cc2)C1 ZINC000616597983 350654376 /nfs/dbraw/zinc/65/43/76/350654376.db2.gz MQTJMBKYDLNMJS-LBPRGKRZSA-N 0 0 237.274 1.788 10 0 BDAERN c1sc(Cc2nn[nH]n2)nc1-c1ccccc1 ZINC000095103457 350655360 /nfs/dbraw/zinc/65/53/60/350655360.db2.gz PWYALZUHTUDHHP-UHFFFAOYSA-N 0 0 243.295 1.914 10 0 BDAERN COc1cc(Cc2nn[nH]n2)ccc1C ZINC000095213018 350656728 /nfs/dbraw/zinc/65/67/28/350656728.db2.gz HXYRFPAICDKGKT-UHFFFAOYSA-N 0 0 204.233 1.108 10 0 BDAERN Cc1ccc(C2(c3nn[nH]n3)CCOCC2)cc1 ZINC000095340767 350658436 /nfs/dbraw/zinc/65/84/36/350658436.db2.gz OTIGPKKLBJNBIX-UHFFFAOYSA-N 0 0 244.298 1.605 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)Nc2cnc(C3CC3)nc2)O1 ZINC000152306903 538098336 /nfs/dbraw/zinc/09/83/36/538098336.db2.gz 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538099613 /nfs/dbraw/zinc/09/96/13/538099613.db2.gz FMTNNYCXNSWMLU-QCZZGDTMSA-N 0 0 248.326 1.393 10 0 BDAERN Cc1cc([C@H](N)c2cncn2C)sn1 ZINC000306684198 350842465 /nfs/dbraw/zinc/84/24/65/350842465.db2.gz YYDDJYILOIWZTC-SECBINFHSA-N 0 0 208.290 1.233 10 0 BDAERN COC(=O)Cc1c(N)c(F)ccc1F ZINC000306685725 350842776 /nfs/dbraw/zinc/84/27/76/350842776.db2.gz JFRRNGBZVVXIHY-UHFFFAOYSA-N 0 0 201.172 1.263 10 0 BDAERN COc1cccc2c1C[C@H](O)[C@@H]([C@@H]1CCOC1)N2 ZINC000725268091 538099648 /nfs/dbraw/zinc/09/96/48/538099648.db2.gz JLYBIPRGCDOACH-LJWDBELGSA-N 0 0 249.310 1.429 10 0 BDAERN COc1cnc(CO)cc1C(F)(F)F ZINC000306697952 350846761 /nfs/dbraw/zinc/84/67/61/350846761.db2.gz GQQWMBKHZWGVGU-UHFFFAOYSA-N 0 0 207.151 1.601 10 0 BDAERN CS(=O)(=O)N1CCCC[C@@H]1c1cccnc1 ZINC000616615695 350848778 /nfs/dbraw/zinc/84/87/78/350848778.db2.gz TWPSTAVQULPDEA-LLVKDONJSA-N 0 0 240.328 1.568 10 0 BDAERN CN1CCCC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616615816 350851255 /nfs/dbraw/zinc/85/12/55/350851255.db2.gz 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COC(=O)N1CCC(c2ccnnc2)CC1 ZINC000616619290 350926668 /nfs/dbraw/zinc/92/66/68/350926668.db2.gz JGPZPTUFERDAQC-UHFFFAOYSA-N 0 0 221.260 1.422 10 0 BDAERN Cn1ncc(Cl)c1[C@@H]1NCCS1 ZINC000306742471 350931673 /nfs/dbraw/zinc/93/16/73/350931673.db2.gz FZEUQVWGUZKKBF-SSDOTTSWSA-N 0 0 203.698 1.409 10 0 BDAERN C[S@@](=O)Nc1c(N)cc(F)cc1F ZINC000306743955 350932918 /nfs/dbraw/zinc/93/29/18/350932918.db2.gz HSQPHGDHPXXCTO-CYBMUJFWSA-N 0 0 206.217 1.252 10 0 BDAERN Cc1oc2ccccc2c(=O)c1C(N)=O ZINC000103176800 180533649 /nfs/dbraw/zinc/53/36/49/180533649.db2.gz HASCCXQOSWEROF-UHFFFAOYSA-N 0 0 203.197 1.200 10 0 BDAERN C[C@]1(/C=C2/CC(=O)NC2=O)CCCS1 ZINC000306712043 350872680 /nfs/dbraw/zinc/87/26/80/350872680.db2.gz SNOAYKRTOMAPKJ-JYESYGNLSA-N 0 0 211.286 1.245 10 0 BDAERN C[S@](=O)Nc1ccc(N)c(Cl)c1 ZINC000306714566 350876274 /nfs/dbraw/zinc/87/62/74/350876274.db2.gz FCYIHYNEABOJBR-LBPRGKRZSA-N 0 0 204.682 1.628 10 0 BDAERN CCOC(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250666756 350885068 /nfs/dbraw/zinc/88/50/68/350885068.db2.gz IUQBGGJMSFOXRM-ILWJIGKKSA-N 0 0 225.288 1.102 10 0 BDAERN Cc1nnsc1C[C@@H]1CCCC[C@H]1O ZINC000306721160 350888733 /nfs/dbraw/zinc/88/87/33/350888733.db2.gz DHVLUOIBUBJMCK-DTWKUNHWSA-N 0 0 212.318 1.940 10 0 BDAERN Cc1noc(CN2CCO[C@H]3CCCC[C@@H]32)n1 ZINC000051996693 350889243 /nfs/dbraw/zinc/88/92/43/350889243.db2.gz QTLJHZURQLBHNE-QWRGUYRKSA-N 0 0 237.303 1.521 10 0 BDAERN O=C1c2ccsc2CCN1CCCO ZINC000306722563 350889492 /nfs/dbraw/zinc/88/94/92/350889492.db2.gz FTOCULAPIZALQL-UHFFFAOYSA-N 0 0 211.286 1.129 10 0 BDAERN Cc1noc(CN2CCO[C@@H]3CCCC[C@@H]32)n1 ZINC000051996696 350889706 /nfs/dbraw/zinc/88/97/06/350889706.db2.gz QTLJHZURQLBHNE-WDEREUQCSA-N 0 0 237.303 1.521 10 0 BDAERN CC[C@@H]1NC(=O)C[C@H]1c1nc(C)cs1 ZINC000159692734 350974573 /nfs/dbraw/zinc/97/45/73/350974573.db2.gz MTEFFZJCIXBBJF-SFYZADRCSA-N 0 0 210.302 1.834 10 0 BDAERN CC[C@H]1NC(=O)C[C@@H]1c1nc(C)cs1 ZINC000159692889 350974746 /nfs/dbraw/zinc/97/47/46/350974746.db2.gz 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ZINC000307197051 351597631 /nfs/dbraw/zinc/59/76/31/351597631.db2.gz QMMMAUNIMVSDLY-YFKPBYRVSA-N 0 0 216.285 1.361 10 0 BDAERN Cc1nn([S@](=O)C(C)C)c(C)c1N ZINC000307204010 351605863 /nfs/dbraw/zinc/60/58/63/351605863.db2.gz GAVKGSVSMVECGY-CYBMUJFWSA-N 0 0 201.295 1.002 10 0 BDAERN C=C(Cl)C(=O)N[C@@H]1COCC1(C)C ZINC000307207705 351608348 /nfs/dbraw/zinc/60/83/48/351608348.db2.gz JQNXANVSYHDIPU-SSDOTTSWSA-N 0 0 203.669 1.280 10 0 BDAERN Cc1cccc(N=[S@@](C)(N)=O)c1O ZINC000404612291 351610205 /nfs/dbraw/zinc/61/02/05/351610205.db2.gz QBALGKZICQSJNI-CYBMUJFWSA-N 0 0 200.263 1.304 10 0 BDAERN COC(=O)[C@H](C)c1cc(=O)n(C)c2ccccc12 ZINC000606302214 351554714 /nfs/dbraw/zinc/55/47/14/351554714.db2.gz AXSNOGOXKNWYQO-SECBINFHSA-N 0 0 245.278 1.815 10 0 BDAERN CC(C)[C@@H]1SC[C@H](C(=O)[O-])[NH2+][C@@H]1C ZINC000307171649 351560366 /nfs/dbraw/zinc/56/03/66/351560366.db2.gz MBJGKVFTVGQRAU-PRJMDXOYSA-N 0 0 203.307 1.189 10 0 BDAERN Cc1cc([C@H]2NC(=S)NC2=O)cs1 ZINC000307224376 351656124 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COc1cnn(-c2nc(Cl)ncc2F)c1 ZINC000306555971 360429979 /nfs/dbraw/zinc/42/99/79/360429979.db2.gz FPWMRTJXWJNBGU-UHFFFAOYSA-N 0 0 228.614 1.463 10 0 BDAERN C[C@@H]1C[C@H](N[C@H]2CSC[C@H]2C)C(=O)O1 ZINC000306560392 360435215 /nfs/dbraw/zinc/43/52/15/360435215.db2.gz MIYIFXLVECPYGI-HXFLIBJXSA-N 0 0 215.318 1.032 10 0 BDAERN Cc1cc(C(=O)c2ccns2)n(C)n1 ZINC000306581375 360478578 /nfs/dbraw/zinc/47/85/78/360478578.db2.gz PPDKNUGNWBORQW-UHFFFAOYSA-N 0 0 207.258 1.416 10 0 BDAERN CCn1nncc1-c1csc(C(C)=O)n1 ZINC000306583407 360482216 /nfs/dbraw/zinc/48/22/16/360482216.db2.gz QWEGWAUKVUTRCI-UHFFFAOYSA-N 0 0 222.273 1.624 10 0 BDAERN O=Cc1cccn1C[C@@H]1CCCC[C@@H]1O ZINC000306582578 360483448 /nfs/dbraw/zinc/48/34/48/360483448.db2.gz CKWQVHVVGKJCDC-JQWIXIFHSA-N 0 0 207.273 1.852 10 0 BDAERN Cc1cn(C[C@]2(C)CCOC2)c(=S)[nH]1 ZINC000306585107 360485921 /nfs/dbraw/zinc/48/59/21/360485921.db2.gz SJHIIMXQUREKGJ-JTQLQIEISA-N 0 0 212.318 1.907 10 0 BDAERN NC(=O)c1ccc(N[C@H]2CCC[C@@H]2O)cc1 ZINC000037689799 181301442 /nfs/dbraw/zinc/30/14/42/181301442.db2.gz DIAVPTRRWRMWMC-QWRGUYRKSA-N 0 0 220.272 1.111 10 0 BDAERN O[C@@H]1CCC[C@@H]1N[C@H]1CCCC1(F)F ZINC000306576611 360465805 /nfs/dbraw/zinc/46/58/05/360465805.db2.gz KNRWHWQGFXEKQV-YIZRAAEISA-N 0 0 205.248 1.677 10 0 BDAERN CNC(=O)N1CCS[C@@H]2CCC[C@H]21 ZINC000306600588 360520512 /nfs/dbraw/zinc/52/05/12/360520512.db2.gz ZUXFVHQRASOKFK-HTQZYQBOSA-N 0 0 200.307 1.296 10 0 BDAERN Brc1ccn(-c2ccncn2)n1 ZINC000238033751 360536727 /nfs/dbraw/zinc/53/67/27/360536727.db2.gz ZQGSAHJDTGHHAR-UHFFFAOYSA-N 0 0 225.049 1.425 10 0 BDAERN Cn1ncc(Cl)c1[C@H]1C[C@H](O)CCO1 ZINC000306593631 360513888 /nfs/dbraw/zinc/51/38/88/360513888.db2.gz IWQLEHLFEDOJNR-HTRCEHHLSA-N 0 0 216.668 1.286 10 0 BDAERN CN(C)C(=S)S[C@H]1CCC[C@H]1O ZINC000306598570 360518195 /nfs/dbraw/zinc/51/81/95/360518195.db2.gz GGVCXSRELBTHDP-RQJHMYQMSA-N 0 0 205.348 1.480 10 0 BDAERN NC(=O)c1cccc(C(=O)C(F)(F)F)c1 ZINC000101147537 181302204 /nfs/dbraw/zinc/30/22/04/181302204.db2.gz 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ZINC000034958498 181316588 /nfs/dbraw/zinc/31/65/88/181316588.db2.gz MNAKGRDXOWROJB-UHFFFAOYSA-N 0 0 210.302 1.317 10 0 BDAERN CCc1cc(CC)nc(N[C@@H]2C[C@H]2CO)n1 ZINC000309620272 491152612 /nfs/dbraw/zinc/15/26/12/491152612.db2.gz FAWSGBATOAPMRR-GZMMTYOYSA-N 0 0 221.304 1.394 10 0 BDAERN Cc1ccc(C)c(C(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000629219031 360955419 /nfs/dbraw/zinc/95/54/19/360955419.db2.gz ZHYFOQNKGAZPSF-OLZOCXBDSA-N 0 0 249.310 1.183 10 0 BDAERN CC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CCCCC1 ZINC000629235133 360962636 /nfs/dbraw/zinc/96/26/36/360962636.db2.gz GOJRSRUNXDAQJQ-MNOVXSKESA-N 0 0 241.331 1.223 10 0 BDAERN COc1cc(OC(F)(F)F)ncc1CO ZINC000238402680 360995120 /nfs/dbraw/zinc/99/51/20/360995120.db2.gz ATUAZDFMNALWMV-UHFFFAOYSA-N 0 0 223.150 1.481 10 0 BDAERN COC(=O)c1cnc(N[C@H](C)C(C)C)cn1 ZINC000230264469 360995135 /nfs/dbraw/zinc/99/51/35/360995135.db2.gz OPAZTZLSOYVSFO-MRVPVSSYSA-N 0 0 223.276 1.720 10 0 BDAERN COc1cc(OC(F)(F)F)cc(OC)n1 ZINC000238401861 360996750 /nfs/dbraw/zinc/99/67/50/360996750.db2.gz XZFVQIFLRUJWOG-UHFFFAOYSA-N 0 0 223.150 1.997 10 0 BDAERN O=C1CC[S@](=O)c2c(F)cc(F)cc21 ZINC000040973292 360983529 /nfs/dbraw/zinc/98/35/29/360983529.db2.gz LKCQFEVJRAMSRJ-CQSZACIVSA-N 0 0 216.208 1.659 10 0 BDAERN NC(=S)c1cc(C(F)(F)F)ccc1N ZINC000036927048 181320690 /nfs/dbraw/zinc/32/06/90/181320690.db2.gz IYCKQIUQFSVAPG-UHFFFAOYSA-N 0 0 220.219 1.922 10 0 BDAERN NC(=S)c1cc(Br)ccn1 ZINC000206046331 181320127 /nfs/dbraw/zinc/32/01/27/181320127.db2.gz QRGWIMLNJKMUJS-UHFFFAOYSA-N 0 0 217.091 1.478 10 0 BDAERN NC(=S)c1ccnn1-c1ccccc1 ZINC000075851977 181321703 /nfs/dbraw/zinc/32/17/03/181321703.db2.gz ALTMWYXBLAVTBQ-UHFFFAOYSA-N 0 0 203.270 1.507 10 0 BDAERN NC(=S)c1ccnc(NC[C@H]2CCOC2)c1 ZINC000061147238 181321775 /nfs/dbraw/zinc/32/17/75/181321775.db2.gz KCJOHANRCDEMKN-MRVPVSSYSA-N 0 0 237.328 1.164 10 0 BDAERN NC(=S)c1ccccc1N[C@H]1CCCNC1=O ZINC000050397996 181321792 /nfs/dbraw/zinc/32/17/92/181321792.db2.gz IMYIJHIYHXMRET-JTQLQIEISA-N 0 0 249.339 1.011 10 0 BDAERN Clc1cncc(OC2CCOCC2)n1 ZINC000040992905 361057105 /nfs/dbraw/zinc/05/71/05/361057105.db2.gz LQNLDLDLHMJHIC-UHFFFAOYSA-N 0 0 214.652 1.688 10 0 BDAERN NC(=O)c1cc(OC(F)(F)F)ncc1F ZINC000238617770 361167009 /nfs/dbraw/zinc/16/70/09/361167009.db2.gz HVPUIXLDELWVKH-UHFFFAOYSA-N 0 0 224.113 1.218 10 0 BDAERN NC(=O)c1ccc(OC(F)(F)F)nc1 ZINC000238623856 361167743 /nfs/dbraw/zinc/16/77/43/361167743.db2.gz IXMIKHUZTUAKRA-UHFFFAOYSA-N 0 0 206.123 1.079 10 0 BDAERN [NH3+]CC1(C(=O)[N-]OCc2ccccc2)CCC1 ZINC000138826642 361168883 /nfs/dbraw/zinc/16/88/83/361168883.db2.gz VHUWDKGNMPCRMU-UHFFFAOYSA-N 0 0 234.299 1.363 10 0 BDAERN Cc1ccc(N[C@@H](C(N)=O)C2CC2)cc1 ZINC000041047392 361187493 /nfs/dbraw/zinc/18/74/93/361187493.db2.gz BNXGQKIMCZSPJK-LLVKDONJSA-N 0 0 204.273 1.671 10 0 BDAERN Cc1ccsc1[C@H](N)c1nccn1C ZINC000041048286 361187769 /nfs/dbraw/zinc/18/77/69/361187769.db2.gz PKKJZIZCGPYPQJ-QMMMGPOBSA-N 0 0 207.302 1.838 10 0 BDAERN CC(C)C(C(C)C)[C@@H]1NC(=S)NC1=O ZINC000306618420 361194583 /nfs/dbraw/zinc/19/45/83/361194583.db2.gz SHAMDPADQFMNSA-QMMMGPOBSA-N 0 0 214.334 1.699 10 0 BDAERN Cc1nc(C)n(-c2cncc(Cl)n2)n1 ZINC000041062877 361243836 /nfs/dbraw/zinc/24/38/36/361243836.db2.gz YLUHWCLYLNPKGF-UHFFFAOYSA-N 0 0 209.640 1.328 10 0 BDAERN Cc1nc(Sc2cc(Cl)ncn2)n[nH]1 ZINC000041062574 361244410 /nfs/dbraw/zinc/24/44/10/361244410.db2.gz UWYSRMIHUPKHLH-UHFFFAOYSA-N 0 0 227.680 1.708 10 0 BDAERN O=Cc1ccc(N2CCSC[C@@H]2CO)o1 ZINC000306625433 361284838 /nfs/dbraw/zinc/28/48/38/361284838.db2.gz GSRIWSVDAJAYKF-QMMMGPOBSA-N 0 0 227.285 1.006 10 0 BDAERN C[C@@H]1C[C@H](Cn2cncc2C=O)CCO1 ZINC000306626227 361291061 /nfs/dbraw/zinc/29/10/61/361291061.db2.gz HOWZIRLOARIPFO-NXEZZACHSA-N 0 0 208.261 1.511 10 0 BDAERN Clc1cnc(Sc2cn[nH]n2)nc1 ZINC000306630371 361299911 /nfs/dbraw/zinc/29/99/11/361299911.db2.gz MCQLPTQJKIGFQC-UHFFFAOYSA-N 0 0 213.653 1.399 10 0 BDAERN COc1cnc(OC(F)(F)F)cc1C(N)=O ZINC000381388436 361385765 /nfs/dbraw/zinc/38/57/65/361385765.db2.gz 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/nfs/dbraw/zinc/76/94/33/181769433.db2.gz NNLYDIQNSLSNJF-GFCCVEGCSA-N 0 0 200.241 1.746 10 0 BDAERN Nc1ccccc1N(CCO)C(=O)C1CCCC1 ZINC000036736725 181755015 /nfs/dbraw/zinc/75/50/15/181755015.db2.gz XYUJVUZLLMSMFD-UHFFFAOYSA-N 0 0 248.326 1.784 10 0 BDAERN Nc1cnccc1[S@@](=O)Cc1ccccn1 ZINC000050478600 181771157 /nfs/dbraw/zinc/77/11/57/181771157.db2.gz AEZPTKXAWIWGEQ-MRXNPFEDSA-N 0 0 233.296 1.367 10 0 BDAERN Nc1ccccc1[S@](=O)C[C@@H]1CCOC1 ZINC000042194657 181758894 /nfs/dbraw/zinc/75/88/94/181758894.db2.gz OXZAZULJHKDRIN-PSLIRLAXSA-N 0 0 225.313 1.413 10 0 BDAERN Cn1nccc1C(=O)Cc1cncs1 ZINC000161821221 371566997 /nfs/dbraw/zinc/56/69/97/371566997.db2.gz PLVHTSAGXOMGBN-UHFFFAOYSA-N 0 0 207.258 1.302 10 0 BDAERN Nc1[nH]nc2cc(-c3ccco3)ncc12 ZINC000045815046 181775199 /nfs/dbraw/zinc/77/51/99/181775199.db2.gz FNPURJPDPBXCET-UHFFFAOYSA-N 0 0 200.201 1.800 10 0 BDAERN Nc1nc(-c2ccoc2)cn2ccnc12 ZINC000044120775 181776755 /nfs/dbraw/zinc/77/67/55/181776755.db2.gz JZJIUTZYBNSPFK-UHFFFAOYSA-N 0 0 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Cc1ccccc1C(=O)[C@]1(N)CCOC1 ZINC000226472288 371673372 /nfs/dbraw/zinc/67/33/72/371673372.db2.gz IHQVACJBIOSQAP-LBPRGKRZSA-N 0 0 205.257 1.296 10 0 BDAERN c1ccc2cc([C@H]3COCCN3)ncc2c1 ZINC000215732924 371620905 /nfs/dbraw/zinc/62/09/05/371620905.db2.gz UDWBLMCMLSQQIV-CYBMUJFWSA-N 0 0 214.268 1.896 10 0 BDAERN COC(=O)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000162301528 371654903 /nfs/dbraw/zinc/65/49/03/371654903.db2.gz UPVLGPWEQQJGRI-IWSPIJDZSA-N 0 0 213.277 1.100 10 0 BDAERN Nc1nc2ncnc(Br)c2s1 ZINC000082346434 181795043 /nfs/dbraw/zinc/79/50/43/181795043.db2.gz BXZJNNBDGBPOAH-UHFFFAOYSA-N 0 0 231.078 1.431 10 0 BDAERN CC[C@H]1COCCN1c1ncc(N)s1 ZINC000226730725 371732240 /nfs/dbraw/zinc/73/22/40/371732240.db2.gz AEVANPXKWCBPEE-ZETCQYMHSA-N 0 0 213.306 1.341 10 0 BDAERN Nc1cnc(OC[C@H]2CCOC2)s1 ZINC000226757447 371737632 /nfs/dbraw/zinc/73/76/32/371737632.db2.gz PPXXLIYZZBVKDT-LURJTMIESA-N 0 0 200.263 1.141 10 0 BDAERN Nc1ncnc(Nc2cc(F)ccc2F)n1 ZINC000000089563 181807429 /nfs/dbraw/zinc/80/74/29/181807429.db2.gz NFUMWRMZQUDSOL-UHFFFAOYSA-N 0 0 223.186 1.476 10 0 BDAERN Nc1ncccc1C(=O)NCCc1cccnc1 ZINC000050209013 181800972 /nfs/dbraw/zinc/80/09/72/181800972.db2.gz FXQODTBRHGFBOA-UHFFFAOYSA-N 0 0 242.282 1.031 10 0 BDAERN O=CC(=O)c1ccc(Br)cc1F ZINC000132369404 371799684 /nfs/dbraw/zinc/79/96/84/371799684.db2.gz GRAUCPAWGXGWFU-UHFFFAOYSA-N 0 0 231.020 1.970 10 0 BDAERN Nc1nnc(Cc2noc3ccccc32)o1 ZINC000019263368 181813526 /nfs/dbraw/zinc/81/35/26/181813526.db2.gz NPOKLYYAROKHPI-UHFFFAOYSA-N 0 0 216.200 1.384 10 0 BDAERN Nc1noc2ccc(Br)nc12 ZINC000299889195 181815763 /nfs/dbraw/zinc/81/57/63/181815763.db2.gz FUAIQZJIHPZBPP-UHFFFAOYSA-N 0 0 214.022 1.568 10 0 BDAERN CNc1cnc(C(=O)N[C@@H](C)C(C)C)cn1 ZINC000230094658 371845794 /nfs/dbraw/zinc/84/57/94/371845794.db2.gz SLUQYJDUWXQJBH-QMMMGPOBSA-N 0 0 222.292 1.293 10 0 BDAERN Cn1cc(-c2nc(Br)ns2)cn1 ZINC000230108518 371847504 /nfs/dbraw/zinc/84/75/04/371847504.db2.gz MGJJNGJIBIKMTF-UHFFFAOYSA-N 0 0 245.105 1.701 10 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CO[C@@H]1C(=O)C[C@H]1Oc1ccc(C)cc1 ZINC000132728617 371908284 /nfs/dbraw/zinc/90/82/84/371908284.db2.gz FELKOYFEROPIQA-VXGBXAGGSA-N 0 0 206.241 1.730 10 0 BDAERN O[C@@H]1CC[C@@H](CNc2nsnc2Cl)C1 ZINC000227834378 371945993 /nfs/dbraw/zinc/94/59/93/371945993.db2.gz QBACBIDHQVRDHA-PHDIDXHHSA-N 0 0 233.724 1.764 10 0 BDAERN C[C@@H](Nc1ccnc(F)c1)C(=O)N(C)C ZINC000227641758 371913095 /nfs/dbraw/zinc/91/30/95/371913095.db2.gz BYBVTBNBYBIKEW-SSDOTTSWSA-N 0 0 211.240 1.109 10 0 BDAERN Nc1cc(Sc2ncccn2)ccn1 ZINC000227673191 371920234 /nfs/dbraw/zinc/92/02/34/371920234.db2.gz JPPASAAUVKZQNF-UHFFFAOYSA-N 0 0 204.258 1.605 10 0 BDAERN C[C@H](CO)CNc1cccc(Cl)c1N ZINC000163093125 371927830 /nfs/dbraw/zinc/92/78/30/371927830.db2.gz GWLBSNHARWDKRL-ZETCQYMHSA-N 0 0 214.696 1.963 10 0 BDAERN Cc1cc([C@@H]2C[C@@H]2S(N)(=O)=O)cs1 ZINC000402694532 371933043 /nfs/dbraw/zinc/93/30/43/371933043.db2.gz MVVWXRVFGAPKQZ-YUMQZZPRSA-N 0 0 217.315 1.201 10 0 BDAERN C[C@H](C[N@@H+]1CC[C@@H]2CCCC[C@H]21)C(=O)[O-] 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ZINC000089221559 383948859 /nfs/dbraw/zinc/94/88/59/383948859.db2.gz MHNNPJUQXBIKIE-SECBINFHSA-N 0 0 227.214 1.190 10 0 BDAERN COC(=O)c1cc2sc(N(C)C)nc2cn1 ZINC000089229234 383952056 /nfs/dbraw/zinc/95/20/56/383952056.db2.gz BKXDUJOUWPIBJT-UHFFFAOYSA-N 0 0 237.284 1.544 10 0 BDAERN CC1(C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)CC1 ZINC000310159858 383961238 /nfs/dbraw/zinc/96/12/38/383961238.db2.gz IFPXMVODTFXDLC-BXUZGUMPSA-N 0 0 237.343 1.940 10 0 BDAERN O=C1C[C@H](c2ccccc2)SCCN1 ZINC000090397215 384045572 /nfs/dbraw/zinc/04/55/72/384045572.db2.gz SYPLAPMRAUXWIJ-SNVBAGLBSA-N 0 0 207.298 1.981 10 0 BDAERN Cc1cc(CC(N)=O)ccc1Br ZINC000114704198 384050640 /nfs/dbraw/zinc/05/06/40/384050640.db2.gz XKMPPYPBRHJXQJ-UHFFFAOYSA-N 0 0 228.089 1.785 10 0 BDAERN C[C@@H](Nc1nsnc1Cl)c1nncn1C ZINC000050421951 384037443 /nfs/dbraw/zinc/03/74/43/384037443.db2.gz ASOHIWFQZHLTFV-SCSAIBSYSA-N 0 0 244.711 1.493 10 0 BDAERN Brc1ncn(-c2ccccn2)n1 ZINC000038363999 384083651 /nfs/dbraw/zinc/08/36/51/384083651.db2.gz MJSLJIWJMXUAOD-UHFFFAOYSA-N 0 0 225.049 1.425 10 0 BDAERN [NH3+]C[C@H]1CCCC[C@@H]1Cc1nc(=O)o[n-]1 ZINC000090608917 384062263 /nfs/dbraw/zinc/06/22/63/384062263.db2.gz AUUWFLGYTLJQOV-HTQZYQBOSA-N 0 0 211.265 1.083 10 0 BDAERN CC(C)(C)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000077206986 384065348 /nfs/dbraw/zinc/06/53/48/384065348.db2.gz RPMFDWDABYJABR-NXEZZACHSA-N 0 0 213.321 1.700 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1Cc1nc(C2CC2)no1 ZINC000077369418 384068060 /nfs/dbraw/zinc/06/80/60/384068060.db2.gz IMVJBNIDODHSDL-RKDXNWHRSA-N 0 0 237.303 1.556 10 0 BDAERN C[C@@H](NC(=O)c1ccc(F)nc1)[C@H]1CCCO1 ZINC000070081940 384077171 /nfs/dbraw/zinc/07/71/71/384077171.db2.gz RIDNWAHAMWOZFL-PSASIEDQSA-N 0 0 238.262 1.518 10 0 BDAERN COC(=O)c1ccc(NC(C)C)c(O)c1 ZINC000039075655 384100593 /nfs/dbraw/zinc/10/05/93/384100593.db2.gz NULBREHRAIMLQC-UHFFFAOYSA-N 0 0 209.245 1.999 10 0 BDAERN CCc1ccc(Cc2ccn[nH]c2=O)cc1 ZINC000039101740 384103397 /nfs/dbraw/zinc/10/33/97/384103397.db2.gz HFYPBVFXZLHFFY-UHFFFAOYSA-N 0 0 214.268 1.923 10 0 BDAERN Nc1ncc2c(n1)C[C@H](c1ccco1)C[C@H]2O ZINC000072416451 384111987 /nfs/dbraw/zinc/11/19/87/384111987.db2.gz NXFJZLWBCYLZRS-OIBJUYFYSA-N 0 0 231.255 1.415 10 0 BDAERN COC(=O)CNc1cc(=O)[nH]c2ccccc12 ZINC000072416478 384113477 /nfs/dbraw/zinc/11/34/77/384113477.db2.gz WVVFADVWHUQXKM-UHFFFAOYSA-N 0 0 232.239 1.113 10 0 BDAERN Nc1[nH]c(=O)nc2ccc(Br)cc12 ZINC000091301680 384114803 /nfs/dbraw/zinc/11/48/03/384114803.db2.gz AGFHZTSZQNBOHM-UHFFFAOYSA-N 0 0 240.060 1.268 10 0 BDAERN Cn1nccc1CN[C@@H]1COc2ccccc21 ZINC000070529121 384117195 /nfs/dbraw/zinc/11/71/95/384117195.db2.gz OQKMIPYQRNMRCO-GFCCVEGCSA-N 0 0 229.283 1.643 10 0 BDAERN C[C@H](CC1CC1)NS(=O)(=O)c1ccco1 ZINC000188686550 384125472 /nfs/dbraw/zinc/12/54/72/384125472.db2.gz WWDYSNRERXYZIP-MRVPVSSYSA-N 0 0 229.301 1.747 10 0 BDAERN CC(C)c1nnc(CN2C[C@@H](C)[C@@](C)(O)C2)o1 ZINC000091808610 384148405 /nfs/dbraw/zinc/14/84/05/384148405.db2.gz WTHNNTODASTVKE-SKDRFNHKSA-N 0 0 239.319 1.396 10 0 BDAERN c1nn(Cc2ccccc2)cc1NC1COC1 ZINC000158732704 384149952 /nfs/dbraw/zinc/14/99/52/384149952.db2.gz FNSPWKBCIIZUPW-UHFFFAOYSA-N 0 0 229.283 1.742 10 0 BDAERN CC(C)c1cc(=O)n(C[C@@H](O)C(C)(C)C)cn1 ZINC000290249189 384157544 /nfs/dbraw/zinc/15/75/44/384157544.db2.gz XSOVIQMBNKOWLU-LLVKDONJSA-N 0 0 238.331 1.774 10 0 BDAERN [NH3+]C[C@H](C[C@H](O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000006093258 384144401 /nfs/dbraw/zinc/14/44/01/384144401.db2.gz TWCFJIPRJZKMBG-WPRPVWTQSA-N 0 0 243.690 1.423 10 0 BDAERN C[C@H](NC(=O)c1ccnc(F)c1)[C@@H]1CCCO1 ZINC000041039011 384172636 /nfs/dbraw/zinc/17/26/36/384172636.db2.gz XBTXYJZZARQYCL-WPRPVWTQSA-N 0 0 238.262 1.518 10 0 BDAERN C[C@@H](NC(=O)c1ccnc(F)c1)[C@H]1CCCO1 ZINC000041039014 384174632 /nfs/dbraw/zinc/17/46/32/384174632.db2.gz XBTXYJZZARQYCL-PSASIEDQSA-N 0 0 238.262 1.518 10 0 BDAERN Cc1cnn(CCNC(=O)c2cccs2)c1 ZINC000117816961 384181673 /nfs/dbraw/zinc/18/16/73/384181673.db2.gz MMCWYNJWENGSMJ-UHFFFAOYSA-N 0 0 235.312 1.683 10 0 BDAERN CCCCCC(=O)NCCn1cc(C)cn1 ZINC000117818814 384182147 /nfs/dbraw/zinc/18/21/47/384182147.db2.gz GBOFZWACTBAGNA-UHFFFAOYSA-N 0 0 223.320 1.888 10 0 BDAERN S=C1N=NC(NC2CCOCC2)S1 ZINC000036320093 384205420 /nfs/dbraw/zinc/20/54/20/384205420.db2.gz OQUZEQRDNPEVCG-UHFFFAOYSA-N 0 0 217.319 1.418 10 0 BDAERN CCC(C)(C)[C@H]1CCC[N@@H+]1CC(=O)NC(N)=O ZINC000156991735 384188534 /nfs/dbraw/zinc/18/85/34/384188534.db2.gz BCWHNCUFOPTKLP-SECBINFHSA-N 0 0 241.335 1.082 10 0 BDAERN CCCCNc1ncnc2c(C)[nH]nc21 ZINC000041527975 384192707 /nfs/dbraw/zinc/19/27/07/384192707.db2.gz XUAOFNGQVLJBFD-UHFFFAOYSA-N 0 0 205.265 1.873 10 0 BDAERN CC[C@]1(C)C(=N)N=C2N1C(=O)N[C@@]2(C)CC ZINC000074942532 384314978 /nfs/dbraw/zinc/31/49/78/384314978.db2.gz RXYSIYYOAXVIPL-WDEREUQCSA-N 0 0 222.292 1.738 10 0 BDAERN CCc1nsc(NC2CCC(O)CC2)n1 ZINC000083652079 384318861 /nfs/dbraw/zinc/31/88/61/384318861.db2.gz QZZYPQDLYRDZTF-UHFFFAOYSA-N 0 0 227.333 1.816 10 0 BDAERN C[C@H](O)CNc1cccc(-n2ccnc2)n1 ZINC000309422037 384281614 /nfs/dbraw/zinc/28/16/14/384281614.db2.gz JXMHKPJEZREXAD-VIFPVBQESA-N 0 0 218.260 1.060 10 0 BDAERN CC(C)(C)OC(=O)CS(=O)(=O)C1CCC1 ZINC000097758716 384282932 /nfs/dbraw/zinc/28/29/32/384282932.db2.gz BYMUPAZUGKPMRT-UHFFFAOYSA-N 0 0 234.317 1.295 10 0 BDAERN CCOC(=O)[C@H](c1ccccn1)N(C)C ZINC000259079894 384283486 /nfs/dbraw/zinc/28/34/86/384283486.db2.gz FKGHNBCSKPTOLO-JTQLQIEISA-N 0 0 208.261 1.247 10 0 BDAERN Cn1nc2c(cccc2Br)c1N ZINC000075843759 384341939 /nfs/dbraw/zinc/34/19/39/384341939.db2.gz IVGCTFNCYYOLQV-UHFFFAOYSA-N 0 0 226.077 1.918 10 0 BDAERN O=C1C=C(c2c(F)c(F)cc(F)c2F)C(=O)N1 ZINC000095080775 384359381 /nfs/dbraw/zinc/35/93/81/384359381.db2.gz ORDQHMSXNRUYSE-UHFFFAOYSA-N 0 0 245.131 1.283 10 0 BDAERN Nc1ccc(Br)c(C=O)n1 ZINC000095093477 384363740 /nfs/dbraw/zinc/36/37/40/384363740.db2.gz SWMJJCHXWSPHBV-UHFFFAOYSA-N 0 0 201.023 1.239 10 0 BDAERN C[C@H]1OCC[C@H]1Nc1cc(Cl)nc(N)n1 ZINC000134584902 384372322 /nfs/dbraw/zinc/37/23/22/384372322.db2.gz OBRHYUODOOUMHW-PHDIDXHHSA-N 0 0 228.683 1.302 10 0 BDAERN Cc1ccc([C@H](C)NC(=O)c2nnc[nH]2)c(C)c1 ZINC000095039523 384325592 /nfs/dbraw/zinc/32/55/92/384325592.db2.gz WOGNVUZXWJTJJW-JTQLQIEISA-N 0 0 244.298 1.913 10 0 BDAERN COCc1cccc(C(=O)N[C@@H]2C[C@@H]2C)c1 ZINC000075526170 384329059 /nfs/dbraw/zinc/32/90/59/384329059.db2.gz ZEZLSWOGSKCNDG-JOYOIKCWSA-N 0 0 219.284 1.971 10 0 BDAERN COC(=O)C=Cc1cnc2[nH]ccc2c1 ZINC000077020721 384393005 /nfs/dbraw/zinc/39/30/05/384393005.db2.gz SWDITGRTPKJPDC-IHWYPQMZSA-N 0 0 202.213 1.749 10 0 BDAERN Cc1nc(CN2CC(O)(C3CC3)C2)cs1 ZINC000084377245 384395254 /nfs/dbraw/zinc/39/52/54/384395254.db2.gz OLYUZKHTCGFWSF-UHFFFAOYSA-N 0 0 224.329 1.408 10 0 BDAERN CO[C@H](C)CCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401564680 533059589 /nfs/dbraw/zinc/05/95/89/533059589.db2.gz AGNYBMLAWPBGOA-AXFHLTTASA-N 0 0 229.320 1.031 10 0 BDAERN OCc1cc(OC(F)F)c(F)cc1O ZINC000575659323 384399430 /nfs/dbraw/zinc/39/94/30/384399430.db2.gz MNLUJJKAYXFFER-UHFFFAOYSA-N 0 0 208.135 1.625 10 0 BDAERN COC(=O)c1ccc(C2OCCO2)cc1F ZINC000095830154 384400356 /nfs/dbraw/zinc/40/03/56/384400356.db2.gz PUNAEHRBDABJLU-UHFFFAOYSA-N 0 0 226.203 1.658 10 0 BDAERN COC(=O)C1(Br)CCOCC1 ZINC000095883700 384404620 /nfs/dbraw/zinc/40/46/20/384404620.db2.gz IRZPHSPDRUMIIN-UHFFFAOYSA-N 0 0 223.066 1.104 10 0 BDAERN Cc1noc(C)c1CN1[C@H](C)COC[C@H]1C ZINC000077368375 384405093 /nfs/dbraw/zinc/40/50/93/384405093.db2.gz SDSPCMIJIABTKM-RKDXNWHRSA-N 0 0 224.304 1.901 10 0 BDAERN OCCN1C[C@H](n2ccnc2)Cc2ccccc21 ZINC000616674181 384412956 /nfs/dbraw/zinc/41/29/56/384412956.db2.gz YVEQEGIEZIHNHY-CYBMUJFWSA-N 0 0 243.310 1.479 10 0 BDAERN COC(=O)C[C@@H]1CCC2(C1)OCCO2 ZINC000095936581 384414703 /nfs/dbraw/zinc/41/47/03/384414703.db2.gz XFHHJEQRDKTJEQ-QMMMGPOBSA-N 0 0 200.234 1.093 10 0 BDAERN Cc1nc(C)c(F)c(NCc2ccco2)n1 ZINC000335602307 384378809 /nfs/dbraw/zinc/37/88/09/384378809.db2.gz NYRCPDGWNYJKGD-UHFFFAOYSA-N 0 0 221.235 1.860 10 0 BDAERN [NH3+]Cc1ccc(I)c(O)c1 ZINC000095712446 384390298 /nfs/dbraw/zinc/39/02/98/384390298.db2.gz OQUUMADJUDKOCU-UHFFFAOYSA-N 0 0 249.051 1.456 10 0 BDAERN COC(=O)[C@@H]1CCCCN1C(=O)c1ccc[nH]1 ZINC000078707406 384457184 /nfs/dbraw/zinc/45/71/84/384457184.db2.gz KEUKNDUOXLSQGN-JTQLQIEISA-N 0 0 236.271 1.182 10 0 BDAERN C[C@@H](NC(=O)NCc1ccccn1)[C@@H]1CCCO1 ZINC000047596333 384458748 /nfs/dbraw/zinc/45/87/48/384458748.db2.gz OGZSLTFGJHYLDZ-PWSUYJOCSA-N 0 0 249.314 1.448 10 0 BDAERN C[C@H]1CC[C@H](C(=O)N(C)CCc2ccccn2)O1 ZINC000150969669 384524258 /nfs/dbraw/zinc/52/42/58/384524258.db2.gz FMPDULMJCTWXPN-WCQYABFASA-N 0 0 248.326 1.650 10 0 BDAERN COCCCN(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000150949325 384527061 /nfs/dbraw/zinc/52/70/61/384527061.db2.gz UGJATTDASRJDPK-NXEZZACHSA-N 0 0 215.293 1.049 10 0 BDAERN CO[C@]1(C(=O)N2CCC(C)CC2)CCOC1 ZINC000335855015 384527366 /nfs/dbraw/zinc/52/73/66/384527366.db2.gz WPTVCNTXWGKKKH-GFCCVEGCSA-N 0 0 227.304 1.050 10 0 BDAERN C[C@H]1CC[C@H](C(=O)Nc2cccnc2N(C)C)O1 ZINC000150753790 384548197 /nfs/dbraw/zinc/54/81/97/384548197.db2.gz JZDHCKGOXXZCHM-GXSJLCMTSA-N 0 0 249.314 1.654 10 0 BDAERN [NH3+]C[C@H](O)c1c(F)ccc(F)c1Cl ZINC000258257459 384553926 /nfs/dbraw/zinc/55/39/26/384553926.db2.gz YEAOZPBFNMGGSS-LURJTMIESA-N 0 0 207.607 1.610 10 0 BDAERN CSCC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000172260789 384554646 /nfs/dbraw/zinc/55/46/46/384554646.db2.gz PCYJELFPUQCWIK-VIFPVBQESA-N 0 0 239.344 1.099 10 0 BDAERN COC(CCCNC(=O)OC(C)(C)C)OC ZINC000066354510 384554566 /nfs/dbraw/zinc/55/45/66/384554566.db2.gz UHKWDKIZZDWSKF-UHFFFAOYSA-N 0 0 233.308 1.910 10 0 BDAERN C[C@@H]1OCC[C@H]1Nc1ccc2nccnc2n1 ZINC000150031902 384561617 /nfs/dbraw/zinc/56/16/17/384561617.db2.gz XVLVHBLEHGFSOH-DTWKUNHWSA-N 0 0 230.271 1.614 10 0 BDAERN O=C(Nc1ccc(=O)[nH]c1)C1CCC(=O)CC1 ZINC000643849412 384537478 /nfs/dbraw/zinc/53/74/78/384537478.db2.gz NLRLPPGZDPGJCW-UHFFFAOYSA-N 0 0 234.255 1.485 10 0 BDAERN Cn1cc([C@H]2CCCN2C(=O)NC2CC2)cn1 ZINC000171447940 384590742 /nfs/dbraw/zinc/59/07/42/384590742.db2.gz 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1.045 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CCOC2CCC2)C1 ZINC000689013985 954638613 /nfs/dbraw/zinc/63/86/13/954638613.db2.gz AKKYZZLNDQNTRN-MNOVXSKESA-N 0 0 241.331 1.598 10 0 BDAERN CCC[C@H](C[N@@H+]1CC[C@H](C(=O)[O-])[C@H]1C)OC ZINC000386144829 972032095 /nfs/dbraw/zinc/03/20/95/972032095.db2.gz RAOIQRXTYNITIP-MXWKQRLJSA-N 0 0 229.320 1.597 10 0 BDAERN CC(C)[C@@H]([NH2+]CCOCC1CCC1)C(=O)[O-] ZINC000690471191 954673480 /nfs/dbraw/zinc/67/34/80/954673480.db2.gz QURPJMHGNSBGAT-LLVKDONJSA-N 0 0 229.320 1.502 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1Cc1cnccn1 ZINC000693779854 954771379 /nfs/dbraw/zinc/77/13/79/954771379.db2.gz HUBCGGIZJLWZRA-NXEZZACHSA-N 0 0 235.287 1.162 10 0 BDAERN CC(C)C[C@H]([NH2+][C@]1(C)CCO[C@H]1C)C(=O)[O-] ZINC000695104149 954807562 /nfs/dbraw/zinc/80/75/62/954807562.db2.gz CBESBIPPDDTIBR-JBLDHEPKSA-N 0 0 229.320 1.643 10 0 BDAERN O=C([O-])C1CCC([NH2+][C@@H]2C=CCC2)CC1 ZINC000698217866 954841656 /nfs/dbraw/zinc/84/16/56/954841656.db2.gz YQZYRGUFOWCTSC-HSOILSAZSA-N 0 0 209.289 1.938 10 0 BDAERN Cc1nccn1CCC[NH2+][C@H](C(=O)[O-])C(C)C ZINC000699505710 954850732 /nfs/dbraw/zinc/85/07/32/954850732.db2.gz RUKOOEQRUMQZDK-NSHDSACASA-N 0 0 239.319 1.280 10 0 BDAERN C[C@@H](CF)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000702639604 954904680 /nfs/dbraw/zinc/90/46/80/954904680.db2.gz AOKLGPAELIBFBT-QMMMGPOBSA-N 0 0 211.236 1.832 10 0 BDAERN C[C@@H](Cc1ccccn1)[NH2+]C[C@H](C)C(=O)[O-] ZINC000703292794 954910281 /nfs/dbraw/zinc/91/02/81/954910281.db2.gz FQILGVYNIXBOOI-UWVGGRQHSA-N 0 0 222.288 1.323 10 0 BDAERN COC1CCC([NH2+][C@@H](C)CC(=O)[O-])CC1 ZINC000707387144 954967121 /nfs/dbraw/zinc/96/71/21/954967121.db2.gz KQCMZYSCAJYKPL-IDKOKCKLSA-N 0 0 215.293 1.397 10 0 BDAERN CC[N@H+](CC1CC(F)(F)C1)[C@H](C)C(=O)[O-] ZINC000707903286 954977244 /nfs/dbraw/zinc/97/72/44/954977244.db2.gz KZXOWWYKRONQHT-SSDOTTSWSA-N 0 0 221.247 1.827 10 0 BDAERN CC[N@H+](CCC[C@H]1CCOC1)[C@@H](C)C(=O)[O-] ZINC000707911012 954979083 /nfs/dbraw/zinc/97/90/83/954979083.db2.gz ATWIFTWMNUELOZ-QWRGUYRKSA-N 0 0 229.320 1.598 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@H+](C)CCc1nccs1 ZINC000708428922 954998874 /nfs/dbraw/zinc/99/88/74/954998874.db2.gz ZLBABWXCFVXRET-QMMMGPOBSA-N 0 0 228.317 1.481 10 0 BDAERN C[C@@H]([NH2+]C[C@H]1CCC2(CCC2)O1)C(=O)[O-] ZINC000711447762 955037580 /nfs/dbraw/zinc/03/75/80/955037580.db2.gz QCKCBRCISFDUQQ-RKDXNWHRSA-N 0 0 213.277 1.151 10 0 BDAERN CO[C@@H]1C[C@H]([NH2+]CCCCC(=O)[O-])C12CCC2 ZINC000712863230 955068273 /nfs/dbraw/zinc/06/82/73/955068273.db2.gz VXORSEZZTMBKNC-WDEREUQCSA-N 0 0 241.331 1.789 10 0 BDAERN CC(C)[C@H]([NH2+]C[C@@H]1CCC(C)(C)CO1)C(=O)[O-] ZINC000713382232 955096111 /nfs/dbraw/zinc/09/61/11/955096111.db2.gz RGAWDKUFYGNKDB-QWRGUYRKSA-N 0 0 243.347 1.890 10 0 BDAERN CC[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)C(=O)[O-] ZINC000713541299 955098497 /nfs/dbraw/zinc/09/84/97/955098497.db2.gz ZNJVNJOOKAQGDG-MMWGEVLESA-N 0 0 239.315 1.397 10 0 BDAERN CC[C@@H](C)[C@H](C)[N@H+](CCC(=O)OC)CC(=O)[O-] ZINC000715785983 955119457 /nfs/dbraw/zinc/11/94/57/955119457.db2.gz CQYWXWUAMIZTII-ZJUUUORDSA-N 0 0 245.319 1.371 10 0 BDAERN O=C([O-])CC[NH2+]C1CC(OCc2ccccc2)C1 ZINC000716204602 955128718 /nfs/dbraw/zinc/12/87/18/955128718.db2.gz NLFWRBKYXRFDQW-UHFFFAOYSA-N 0 0 249.310 1.799 10 0 BDAERN Cc1cc(C[NH2+][C@H](C(=O)[O-])C(C)C)c(C)nn1 ZINC000720549307 955179157 /nfs/dbraw/zinc/17/91/57/955179157.db2.gz OFWRLJUHOMLVOM-NSHDSACASA-N 0 0 237.303 1.292 10 0 BDAERN C[C@@H]1Cc2cc(C[NH+]3CC(C(=O)[O-])C3)ccc2O1 ZINC000720710676 955181958 /nfs/dbraw/zinc/18/19/58/955181958.db2.gz FFZZFSFAORBVFN-SECBINFHSA-N 0 0 247.294 1.526 10 0 BDAERN CC(C)C1C[NH+](Cc2c(C(=O)[O-])cnn2C)C1 ZINC000721509080 955187954 /nfs/dbraw/zinc/18/79/54/955187954.db2.gz NVNTXIBXHBEVHI-UHFFFAOYSA-N 0 0 237.303 1.206 10 0 BDAERN CO[C@H]1C[C@@H](C[NH+]2CCC(C)(C(=O)[O-])CC2)C1 ZINC000721905299 955192408 /nfs/dbraw/zinc/19/24/08/955192408.db2.gz UWVQGVSAZIPXTE-PHIMTYICSA-N 0 0 241.331 1.598 10 0 BDAERN C[C@@H]1C[C@H]([NH2+]CCC(=O)[O-])C[C@H](C)O1 ZINC000724233385 955206128 /nfs/dbraw/zinc/20/61/28/955206128.db2.gz QBMICOHRLDYKAY-BRPSZJMVSA-N 0 0 201.266 1.007 10 0 BDAERN CC[C@@H]([NH2+][C@H]1CC12CCOCC2)C(=O)[O-] ZINC000387226477 972111901 /nfs/dbraw/zinc/11/19/01/972111901.db2.gz HUSRQMUWJFUALY-BDAKNGLRSA-N 0 0 213.277 1.008 10 0 BDAERN CC1(C)C[N@@H+]([C@@H](C(=O)[O-])c2ccccc2)C[C@H]1O ZINC000387839777 972143474 /nfs/dbraw/zinc/14/34/74/972143474.db2.gz FOIBWLJTPAFSBW-VXGBXAGGSA-N 0 0 249.310 1.515 10 0 BDAERN C[C@@H]1C[C@H]1C[NH2+]Cc1ncc(C(=O)[O-])s1 ZINC000389614840 972235091 /nfs/dbraw/zinc/23/50/91/972235091.db2.gz GAVMXPGBVLYMCU-RQJHMYQMSA-N 0 0 226.301 1.587 10 0 BDAERN C[C@H]([NH2+]CCC(C)(C)C(=O)[O-])C(F)F ZINC000389704861 972242078 /nfs/dbraw/zinc/24/20/78/972242078.db2.gz XRSINHBAAVVUQU-LURJTMIESA-N 0 0 209.236 1.731 10 0 BDAERN C/C(=C/C[N@@H+]1CCC[C@](C)(O)CC1)C(=O)[O-] ZINC000390174635 972268361 /nfs/dbraw/zinc/26/83/61/972268361.db2.gz OCILACOGTBVIPF-JOTVYFQTSA-N 0 0 227.304 1.254 10 0 BDAERN CC[C@@H]1C[N@H+](CCCC(=O)[O-])C[C@@H](C)[S@@]1=O ZINC000390166164 972267711 /nfs/dbraw/zinc/26/77/11/972267711.db2.gz FBNALBRNPRCRDV-LYGAQUJYSA-N 0 0 247.360 1.083 10 0 BDAERN O=C([O-])CCC[N@@H+]1CCC[C@@H]1c1cc[nH]n1 ZINC000390372967 972279022 /nfs/dbraw/zinc/27/90/22/972279022.db2.gz WLEQYILRDHAGNJ-SNVBAGLBSA-N 0 0 223.276 1.411 10 0 BDAERN Cc1cc(C[NH2+][C@@H](C(=O)[O-])C(C)(C)C)n(C)n1 ZINC000390395825 972281196 /nfs/dbraw/zinc/28/11/96/972281196.db2.gz IANIKZXUDSYOPO-JTQLQIEISA-N 0 0 239.319 1.317 10 0 BDAERN C[C@H]1C[C@@H]([NH2+]CCCC(=O)[O-])c2nccn21 ZINC000379258263 968068425 /nfs/dbraw/zinc/06/84/25/968068425.db2.gz GGGVZENQCMPCBL-DTWKUNHWSA-N 0 0 223.276 1.343 10 0 BDAERN CC(C)[C@H]([NH2+][C@H]1C[C@@H](C)O[C@@H]1C)C(=O)[O-] ZINC000384738825 968123071 /nfs/dbraw/zinc/12/30/71/968123071.db2.gz KZBSHIZCAWBVBH-IMSYWVGJSA-N 0 0 215.293 1.251 10 0 BDAERN C[C@@H](O)[C@@H](C)[NH2+]Cc1ccccc1C(=O)[O-] ZINC000386817632 968140471 /nfs/dbraw/zinc/14/04/71/968140471.db2.gz AJHKACYEYUCMLL-RKDXNWHRSA-N 0 0 223.272 1.244 10 0 BDAERN C[C@@](O)(C[NH2+]CC1CCCCCC1)C(=O)[O-] ZINC000389475129 968164848 /nfs/dbraw/zinc/16/48/48/968164848.db2.gz OLYOAIUVAONGPO-GFCCVEGCSA-N 0 0 229.320 1.382 10 0 BDAERN C[C@@]12CC[N@H+](CCCC(=O)[O-])C[C@@H]1C2(F)F ZINC000390195665 968177496 /nfs/dbraw/zinc/17/74/96/968177496.db2.gz PCKGQPNNUCTHAA-WCBMZHEXSA-N 0 0 233.258 1.828 10 0 BDAERN CC(C)OCC[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000390432610 968181730 /nfs/dbraw/zinc/18/17/30/968181730.db2.gz FNYAHCLKCZGILR-GHMZBOCLSA-N 0 0 229.320 1.454 10 0 BDAERN CCc1nnc(C[NH2+]CCCC(=O)[O-])s1 ZINC000391819946 968193194 /nfs/dbraw/zinc/19/31/94/968193194.db2.gz SBPKTZBZOAIKFK-UHFFFAOYSA-N 0 0 229.305 1.055 10 0 BDAERN CC1(C)C[C@@H](O)CC[N@H+](CCCCC(=O)[O-])C1 ZINC000395391030 968222463 /nfs/dbraw/zinc/22/24/63/968222463.db2.gz VIUCCGYTTBUOER-NSHDSACASA-N 0 0 243.347 1.724 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCOC(C)(C)C ZINC000396999164 968234323 /nfs/dbraw/zinc/23/43/23/968234323.db2.gz AOBTWZWJYRMDDN-WDEREUQCSA-N 0 0 243.347 1.987 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1C[C@@H]1CCCO1 ZINC000397022057 968237594 /nfs/dbraw/zinc/23/75/94/968237594.db2.gz LSPJPBVKDOPSMY-MXWKQRLJSA-N 0 0 227.304 1.351 10 0 BDAERN CC[C@H]([NH2+][C@@H](C)c1csnn1)C(=O)[O-] ZINC000398471325 968270484 /nfs/dbraw/zinc/27/04/84/968270484.db2.gz NQORMKGCMFRWIC-WDSKDSINSA-N 0 0 215.278 1.052 10 0 BDAERN COC[C@H](C)C[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000398911751 968284471 /nfs/dbraw/zinc/28/44/71/968284471.db2.gz JJCQKURUGMMTQK-MXWKQRLJSA-N 0 0 229.320 1.312 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](C[C@H]2CCCN2C)C1 ZINC000399096053 968291358 /nfs/dbraw/zinc/29/13/58/968291358.db2.gz SQBABEWGCFLTRE-GRYCIOLGSA-N 0 0 240.347 1.123 10 0 BDAERN O=C([O-])CCCCC[NH2+]Cc1cnsc1 ZINC000687226628 968877028 /nfs/dbraw/zinc/87/70/28/968877028.db2.gz BULQNAANGXXTTK-UHFFFAOYSA-N 0 0 228.317 1.878 10 0 BDAERN Cc1cnc(C[N@@H+]2C[C@@H](C)C[C@H](C(=O)[O-])C2)nc1 ZINC000692550475 968916052 /nfs/dbraw/zinc/91/60/52/968916052.db2.gz VTUAMXOPAHPXKE-ONGXEEELSA-N 0 0 249.314 1.328 10 0 BDAERN COC(C)(C)CC[N@@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC000693488680 968937173 /nfs/dbraw/zinc/93/71/73/968937173.db2.gz HDXSAGXSHYNVGJ-WDEREUQCSA-N 0 0 243.347 1.844 10 0 BDAERN COC[C@@H]1CCCC[N@@H+]([C@@H](C)C(=O)[O-])C1 ZINC000696637463 968961475 /nfs/dbraw/zinc/96/14/75/968961475.db2.gz ZJRZPTBTCDVOJK-VHSXEESVSA-N 0 0 215.293 1.208 10 0 BDAERN Cc1cnc(C[N@H+]2C[C@H](C(=O)[O-])CC[C@H]2C)o1 ZINC000700334382 968978073 /nfs/dbraw/zinc/97/80/73/968978073.db2.gz QFWZANGSYVUJMJ-PSASIEDQSA-N 0 0 238.287 1.668 10 0 BDAERN C[C@@H](C(=O)[O-])[N@H+](CCOC1CCC1)C1CC1 ZINC000701580034 968986115 /nfs/dbraw/zinc/98/61/15/968986115.db2.gz XPVBWMVAGRINRK-VIFPVBQESA-N 0 0 227.304 1.493 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@H+](C)Cc1ccc(F)cn1 ZINC000703407262 968998336 /nfs/dbraw/zinc/99/83/36/968998336.db2.gz KJSWSNBSBDOJES-JTQLQIEISA-N 0 0 226.251 1.516 10 0 BDAERN O=C([O-])[C@@H](C1CC1)[N@@H+]1CC[C@@H](C(F)F)C1 ZINC000707016277 969021047 /nfs/dbraw/zinc/02/10/47/969021047.db2.gz LNLJERWMPGLGTO-HTQZYQBOSA-N 0 0 219.231 1.437 10 0 BDAERN CC(C)[C@H]([NH2+][C@@H](C)c1cn(C)cn1)C(=O)[O-] ZINC000709910049 969040581 /nfs/dbraw/zinc/04/05/81/969040581.db2.gz WMQGLWDWNXLHMQ-WPRPVWTQSA-N 0 0 225.292 1.180 10 0 BDAERN O=C([O-])CC[C@H]1CCCC[N@@H+]1Cc1cnc[nH]1 ZINC000724780073 969126562 /nfs/dbraw/zinc/12/65/62/969126562.db2.gz RPLVSKRIAQBKCX-LLVKDONJSA-N 0 0 237.303 1.629 10 0 BDAERN CO[C@](C)(C[NH2+][C@H](C(=O)[O-])C1CC1)C1CC1 ZINC000393739172 972633933 /nfs/dbraw/zinc/63/39/33/972633933.db2.gz CSRSMELJGVKQRY-CMPLNLGQSA-N 0 0 227.304 1.254 10 0 BDAERN CC1(C)OCC[C@@H]1[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000393935124 972658100 /nfs/dbraw/zinc/65/81/00/972658100.db2.gz MYXVAJQVADKZSV-ILDUYXDCSA-N 0 0 241.331 1.787 10 0 BDAERN CC1(C)OCC[C@H]1[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000393935126 972658267 /nfs/dbraw/zinc/65/82/67/972658267.db2.gz 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/nfs/dbraw/zinc/16/08/35/398160835.db2.gz QAJPIQLDFHVOIL-GHMZBOCLSA-N 0 0 245.388 1.749 10 0 BDAERN Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O ZINC000028263845 178059224 /nfs/dbraw/zinc/05/92/24/178059224.db2.gz JWSXYKJRCWICKV-UHFFFAOYSA-N 0 0 244.298 1.554 10 0 BDAERN Cc1nccc2cc(S(C)(=O)=O)ccc12 ZINC000536959859 398199428 /nfs/dbraw/zinc/19/94/28/398199428.db2.gz MDSWIFBPAUCEJI-UHFFFAOYSA-N 0 0 221.281 1.947 10 0 BDAERN Cc1cc(F)ccc1N1C(=O)C=CC1=O ZINC000019972251 178089042 /nfs/dbraw/zinc/08/90/42/178089042.db2.gz ZZPALBLUKFXYIG-UHFFFAOYSA-N 0 0 205.188 1.564 10 0 BDAERN CC(C)N(C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000086367027 398191232 /nfs/dbraw/zinc/19/12/32/398191232.db2.gz BKKAIILUCHAWQK-VHSXEESVSA-N 0 0 214.309 1.604 10 0 BDAERN CCC(CC)C(=O)NCc1nnc(N)s1 ZINC000020205948 168339100 /nfs/dbraw/zinc/33/91/00/168339100.db2.gz FPMJKEXZVZRXOB-UHFFFAOYSA-N 0 0 228.321 1.173 10 0 BDAERN Cc1cc(N)c(Br)nc1F ZINC000071863932 178101863 /nfs/dbraw/zinc/10/18/63/178101863.db2.gz OYFQCXQGEHJXSE-UHFFFAOYSA-N 0 0 205.030 1.874 10 0 BDAERN Cc1cc(N)ccc1C(=O)NCC1CC1 ZINC000044748042 178105586 /nfs/dbraw/zinc/10/55/86/178105586.db2.gz QTFMIVUTPOCZSQ-UHFFFAOYSA-N 0 0 204.273 1.717 10 0 BDAERN [NH3+]Cc1c(C(F)(F)F)nc2n1CCCC2 ZINC000536947477 398197094 /nfs/dbraw/zinc/19/70/94/398197094.db2.gz OMHDDKPAPFIGBM-UHFFFAOYSA-N 0 0 219.210 1.697 10 0 BDAERN Cc1cc(N)cnc1Sc1nc(N)cc(N)n1 ZINC000052813831 178108515 /nfs/dbraw/zinc/10/85/15/178108515.db2.gz FJVHCBGZRHATDZ-UHFFFAOYSA-N 0 0 248.315 1.078 10 0 BDAERN Cc1cnc(-c2cccc(F)c2)c(=O)[nH]1 ZINC000536961446 398200724 /nfs/dbraw/zinc/20/07/24/398200724.db2.gz ZMAWMZNOWMLUHF-UHFFFAOYSA-N 0 0 204.204 1.884 10 0 BDAERN C[C@H](Cc1ccccc1F)S(N)(=O)=O ZINC000162657080 538923940 /nfs/dbraw/zinc/92/39/40/538923940.db2.gz YQEBUXQQSHQIFQ-SSDOTTSWSA-N 0 0 217.265 1.045 10 0 BDAERN Cc1nc(CN[C@H]2CCC[C@]2(C)CO)no1 ZINC000309619434 136219281 /nfs/dbraw/zinc/21/92/81/136219281.db2.gz CUKWQCYJWUCKLR-GXSJLCMTSA-N 0 0 225.292 1.019 10 0 BDAERN C[C@@H](Cc1cccc(F)c1)S(N)(=O)=O ZINC000162656688 538924184 /nfs/dbraw/zinc/92/41/84/538924184.db2.gz ZQINEUYZLUNPHE-ZETCQYMHSA-N 0 0 217.265 1.045 10 0 BDAERN CCOC(=O)N1CC[C@@H](c2cnoc2)C1 ZINC000616612366 349517409 /nfs/dbraw/zinc/51/74/09/349517409.db2.gz BSJXHOXIUPZKNH-MRVPVSSYSA-N 0 0 210.233 1.620 10 0 BDAERN Cc1cc(NC(=O)Cc2ccccc2N)no1 ZINC000022141567 178134347 /nfs/dbraw/zinc/13/43/47/178134347.db2.gz BSCNODIKVDMVLL-UHFFFAOYSA-N 0 0 231.255 1.746 10 0 BDAERN CC(=O)Oc1ccc2[nH]c(=O)ccc2c1 ZINC000196567878 136221516 /nfs/dbraw/zinc/22/15/16/136221516.db2.gz HBOKLJQDSNMDNY-UHFFFAOYSA-N 0 0 203.197 1.453 10 0 BDAERN CCOC(=O)N1CC[C@@H](c2cnco2)C1 ZINC000616612371 349517614 /nfs/dbraw/zinc/51/76/14/349517614.db2.gz BXHWQPAKFGUKTR-MRVPVSSYSA-N 0 0 210.233 1.620 10 0 BDAERN CCN(C(=O)NC[C@H]1CCC[C@@H]1O)C(C)C ZINC000119020659 136220576 /nfs/dbraw/zinc/22/05/76/136220576.db2.gz YCHBRIFTBXPDLR-MNOVXSKESA-N 0 0 228.336 1.587 10 0 BDAERN C[C@H]1CN(C(=O)Cc2ccoc2)C[C@H](C)O1 ZINC000163502076 538928724 /nfs/dbraw/zinc/92/87/24/538928724.db2.gz GSRKIISQRKCAJH-UWVGGRQHSA-N 0 0 223.272 1.458 10 0 BDAERN Cc1cc(NCCn2cccn2)nnc1C ZINC000302331189 178162816 /nfs/dbraw/zinc/16/28/16/178162816.db2.gz UJYHOSHNAWDWHE-UHFFFAOYSA-N 0 0 217.276 1.402 10 0 BDAERN Cc1cc2ncnn2c(NCCn2cccn2)c1 ZINC000042541768 178163766 /nfs/dbraw/zinc/16/37/66/178163766.db2.gz IOWGLHXMMXUTHK-UHFFFAOYSA-N 0 0 242.286 1.346 10 0 BDAERN COC(=O)[C@H]1OC12CCC(F)(F)CC2 ZINC000606279854 538929909 /nfs/dbraw/zinc/92/99/09/538929909.db2.gz YAPNPRAUJZEYCG-ZCFIWIBFSA-N 0 0 206.188 1.506 10 0 BDAERN Brc1nnc([C@@H]2CCCOC2)o1 ZINC000157828817 398226178 /nfs/dbraw/zinc/22/61/78/398226178.db2.gz QYKLODAQGSBJAV-RXMQYKEDSA-N 0 0 233.065 1.726 10 0 BDAERN Cc1cc(NCc2cc[nH]n2)nnc1C ZINC000302686881 178171752 /nfs/dbraw/zinc/17/17/52/178171752.db2.gz ANAUESQITHEUPL-UHFFFAOYSA-N 0 0 203.249 1.429 10 0 BDAERN C=C(Cl)C(=O)N[C@H]1CC[C@H](O)CC1 ZINC000306605540 398221813 /nfs/dbraw/zinc/22/18/13/398221813.db2.gz GCHKZBPHZNOLQK-ZKCHVHJHSA-N 0 0 203.669 1.159 10 0 BDAERN Cc1noc(CNc2cc(C)cc3ncnn32)n1 ZINC000038035124 178177079 /nfs/dbraw/zinc/17/70/79/178177079.db2.gz LYZLGHKPSOKIQB-UHFFFAOYSA-N 0 0 244.258 1.341 10 0 BDAERN Cc1cc(N[C@H]2CC[C@H](O)CC2)nnc1C ZINC000302815270 178182621 /nfs/dbraw/zinc/18/26/21/178182621.db2.gz KQZWWXVOCLURAF-XYPYZODXSA-N 0 0 221.304 1.809 10 0 BDAERN Cc1cc(N[C@H]2CCO[C@H]2C)nc(C)n1 ZINC000134569747 178190225 /nfs/dbraw/zinc/19/02/25/178190225.db2.gz HMEBOEOILASMNZ-WPRPVWTQSA-N 0 0 207.277 1.683 10 0 BDAERN Cc1cc(OC[C@](C)(O)CO)ccc1Cl ZINC000006070083 178212096 /nfs/dbraw/zinc/21/20/96/178212096.db2.gz QYSUVIBYLINMGG-LLVKDONJSA-N 0 0 230.691 1.771 10 0 BDAERN C[C@@H](C(N)=S)C(=O)N[C@@H]1CCC[C@H]1C ZINC000070834886 361778168 /nfs/dbraw/zinc/77/81/68/361778168.db2.gz DZVVBIMCDJATHX-GJMOJQLCSA-N 0 0 214.334 1.213 10 0 BDAERN COc1ncccc1-c1nc(N)ns1 ZINC000070839580 361782167 /nfs/dbraw/zinc/78/21/67/361782167.db2.gz SACPCLOHTUHYJK-UHFFFAOYSA-N 0 0 208.246 1.191 10 0 BDAERN Cc1cc2c(ccnc2N(C)CC(N)=O)o1 ZINC000302703422 178277653 /nfs/dbraw/zinc/27/76/53/178277653.db2.gz BTMYOJUBESUJMY-UHFFFAOYSA-N 0 0 219.244 1.058 10 0 BDAERN CCC(CC)Cn1cc(N)c(C(N)=O)n1 ZINC000229731114 538940765 /nfs/dbraw/zinc/94/07/65/538940765.db2.gz KQRNNZVUTHRITM-UHFFFAOYSA-N 0 0 210.281 1.000 10 0 BDAERN CCOC(CC(=O)[C@@H]1CCOC1)OCC ZINC000229651167 538939954 /nfs/dbraw/zinc/93/99/54/538939954.db2.gz ZZPHYCMMMWAHCS-SECBINFHSA-N 0 0 216.277 1.381 10 0 BDAERN Cc1cc2nnc(-c3ccc(C)c(N)c3)n2cn1 ZINC000050194569 178306086 /nfs/dbraw/zinc/30/60/86/178306086.db2.gz YXBQKSCMRLQFLE-UHFFFAOYSA-N 0 0 239.282 1.990 10 0 BDAERN Cc1ccc(-n2ncnc2N)cc1Cl ZINC000054404515 178350130 /nfs/dbraw/zinc/35/01/30/178350130.db2.gz NBHCYTMYGDAUAN-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1ccc(-c2nc(CN(C)C)no2)cc1O ZINC000091747862 178334791 /nfs/dbraw/zinc/33/47/91/178334791.db2.gz LKTDLWPUJOZOMG-UHFFFAOYSA-N 0 0 233.271 1.812 10 0 BDAERN Cc1ccc(-c2nc(CO)c(CO)[nH]2)cc1 ZINC000197301007 178335368 /nfs/dbraw/zinc/33/53/68/178335368.db2.gz AATODONPOVNXKH-UHFFFAOYSA-N 0 0 218.256 1.370 10 0 BDAERN C[C@@H](CC1CC1)NC(=O)NCC(F)(F)CO ZINC000184914701 398257175 /nfs/dbraw/zinc/25/71/75/398257175.db2.gz HZWNSVWRPQORCJ-ZETCQYMHSA-N 0 0 236.262 1.102 10 0 BDAERN Cc1ccc(-c2ncn(N)c2N)c(C)c1 ZINC000052838205 178339270 /nfs/dbraw/zinc/33/92/70/178339270.db2.gz JZIJXRBETDRGLG-UHFFFAOYSA-N 0 0 202.261 1.463 10 0 BDAERN Cc1ccc(=O)n(CCCCC(N)=S)n1 ZINC000028022035 178360602 /nfs/dbraw/zinc/36/06/02/178360602.db2.gz SXZMZGMMZKFXDH-UHFFFAOYSA-N 0 0 225.317 1.008 10 0 BDAERN Cc1ccc(=O)n(CC(=O)c2ccccc2F)n1 ZINC000061810585 178360983 /nfs/dbraw/zinc/36/09/83/178360983.db2.gz RRIDGOHPPFFMEB-UHFFFAOYSA-N 0 0 246.241 1.574 10 0 BDAERN Cc1ccc(C(=O)N(CCO)C(C)C)cc1F ZINC000036792952 178382363 /nfs/dbraw/zinc/38/23/63/178382363.db2.gz OUFVEQSVTURNSR-UHFFFAOYSA-N 0 0 239.290 1.977 10 0 BDAERN C[C@@H]1CN(C(=O)CCc2ccoc2)C[C@@H](C)O1 ZINC000177552260 538951885 /nfs/dbraw/zinc/95/18/85/538951885.db2.gz BKCDLNMPOMEHKL-GHMZBOCLSA-N 0 0 237.299 1.848 10 0 BDAERN Cc1ccc(C(=O)N2CCNC2=O)cc1 ZINC000057291883 178393268 /nfs/dbraw/zinc/39/32/68/178393268.db2.gz AFWMHNPVEWFLHA-UHFFFAOYSA-N 0 0 204.229 1.160 10 0 BDAERN COC(=O)Cc1nccc2ncccc21 ZINC000259592995 349582066 /nfs/dbraw/zinc/58/20/66/349582066.db2.gz GEZRBTZQTMIUDV-UHFFFAOYSA-N 0 0 202.213 1.345 10 0 BDAERN CC[C@H](O)C[NH2+]Cc1ccc(N(C)C)nc1 ZINC000381658236 398269077 /nfs/dbraw/zinc/26/90/77/398269077.db2.gz FQEALBJGTMIOEB-NSHDSACASA-N 0 0 223.320 1.008 10 0 BDAERN Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)cc1 ZINC000089162689 178412716 /nfs/dbraw/zinc/41/27/16/178412716.db2.gz ZXTYSSGYUJCMQC-STQMWFEESA-N 0 0 233.311 1.886 10 0 BDAERN Cc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)s1 ZINC000307617815 178421166 /nfs/dbraw/zinc/42/11/66/178421166.db2.gz SAEOUHBQEKXSIM-JGVFFNPUSA-N 0 0 213.302 1.556 10 0 BDAERN C[C@H](O)[C@H](O)Cc1cccc(Cl)c1 ZINC000235556063 343999890 /nfs/dbraw/zinc/99/98/90/343999890.db2.gz BPYKBMUBTCTOQL-OIBJUYFYSA-N 0 0 200.665 1.624 10 0 BDAERN CC(C)(C)OC(=O)NCC(=O)c1ccns1 ZINC000405648954 538960862 /nfs/dbraw/zinc/96/08/62/538960862.db2.gz SDSQETKXABTOFQ-UHFFFAOYSA-N 0 0 242.300 1.851 10 0 BDAERN COc1ccc2nc(N(C)C)sc2n1 ZINC000143963392 342691229 /nfs/dbraw/zinc/69/12/29/342691229.db2.gz WXLPFERSVXEYSY-UHFFFAOYSA-N 0 0 209.274 1.766 10 0 BDAERN CC(=O)[C@@H]1COC[C@@H]1NC(=O)OC(C)(C)C ZINC000406035531 538962871 /nfs/dbraw/zinc/96/28/71/538962871.db2.gz LXCNRMRRWMVCPK-IUCAKERBSA-N 0 0 229.276 1.115 10 0 BDAERN CC(=O)[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)O1 ZINC000406045498 538962893 /nfs/dbraw/zinc/96/28/93/538962893.db2.gz RRKHTULLLQROKY-ZJUUUORDSA-N 0 0 243.303 1.648 10 0 BDAERN Nc1n[nH]c(=S)n1Cc1ccsc1 ZINC000070882528 361850153 /nfs/dbraw/zinc/85/01/53/361850153.db2.gz WMJFWFDTRDRCON-UHFFFAOYSA-N 0 0 212.303 1.633 10 0 BDAERN C=Cc1ccc(=O)n(CC(=O)OCC)c1 ZINC000144088698 342697693 /nfs/dbraw/zinc/69/76/93/342697693.db2.gz FEBKBWXZXVMOFC-UHFFFAOYSA-N 0 0 207.229 1.054 10 0 BDAERN CC[C@@H](NC(=O)c1cncc(O)c1)C(C)C ZINC000082650958 398277172 /nfs/dbraw/zinc/27/71/72/398277172.db2.gz IKKYEJCCVJGIDS-LLVKDONJSA-N 0 0 222.288 1.952 10 0 BDAERN COc1cc(NC(=O)N[C@H]2C[C@@H]2C)ncn1 ZINC000182133605 538962198 /nfs/dbraw/zinc/96/21/98/538962198.db2.gz ZDPZGJAULINNAG-BQBZGAKWSA-N 0 0 222.248 1.015 10 0 BDAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)cc1 ZINC000281764389 178424342 /nfs/dbraw/zinc/42/43/42/178424342.db2.gz INURKUIOKQOMKT-ZYHUDNBSSA-N 0 0 246.310 1.392 10 0 BDAERN COC(=O)c1ccc(C=O)n2cccc12 ZINC000144766184 342750326 /nfs/dbraw/zinc/75/03/26/342750326.db2.gz DBLRTYNMZUDWMS-UHFFFAOYSA-N 0 0 203.197 1.538 10 0 BDAERN COC(=O)[C@@H](N)CCC(F)(F)C(F)(F)F ZINC000144261584 342726230 /nfs/dbraw/zinc/72/62/30/342726230.db2.gz XSZJHTYLEZFHQM-BYPYZUCNSA-N 0 0 235.152 1.465 10 0 BDAERN Nc1cc(NCc2cnns2)sn1 ZINC000306659916 361868208 /nfs/dbraw/zinc/86/82/08/361868208.db2.gz PQKABLCEMREOFB-UHFFFAOYSA-N 0 0 213.291 1.189 10 0 BDAERN C[C@@H]1C[C@H]1NC(=O)c1cnc(Cl)nc1 ZINC000306659200 361869442 /nfs/dbraw/zinc/86/94/42/361869442.db2.gz 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/nfs/dbraw/zinc/97/90/00/538979000.db2.gz QSLBVJLAPFHNJH-SECBINFHSA-N 0 0 208.296 1.947 10 0 BDAERN CC(C)(CC(N)=O)Nc1nsnc1Cl ZINC000227083570 342823740 /nfs/dbraw/zinc/82/37/40/342823740.db2.gz MWIPDSDLPYQQOM-UHFFFAOYSA-N 0 0 234.712 1.257 10 0 BDAERN Cc1nc(C(=O)N[C@H]2CCCC[C@@H]2CO)co1 ZINC000187216810 538976190 /nfs/dbraw/zinc/97/61/90/538976190.db2.gz NALOPIWOHGNFRP-ZJUUUORDSA-N 0 0 238.287 1.264 10 0 BDAERN C[C@H]1OCC[C@H]1n1ncc(Br)c1N ZINC000134403261 342826005 /nfs/dbraw/zinc/82/60/05/342826005.db2.gz IPWPHORPHKXVEJ-IYSWYEEDSA-N 0 0 246.108 1.578 10 0 BDAERN COC[C@@H](C)C(=O)N1CCSCC[C@@H]1C ZINC000190057262 538986781 /nfs/dbraw/zinc/98/67/81/538986781.db2.gz WRNXYOKDZCSFOK-ZJUUUORDSA-N 0 0 231.361 1.623 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1c[nH]c(=O)c2ccccc12 ZINC000190998253 538990602 /nfs/dbraw/zinc/99/06/02/538990602.db2.gz FVBBPRZARXRZCR-PELKAZGASA-N 0 0 242.278 1.666 10 0 BDAERN Clc1nncn1C[C@H]1CCCOC1 ZINC000071056749 361939089 /nfs/dbraw/zinc/93/90/89/361939089.db2.gz 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C[C@@H]1C[C@H](C)SC(NCC[NH+](C)C)=[NH+]1 ZINC000164946492 342860530 /nfs/dbraw/zinc/86/05/30/342860530.db2.gz SMDSIXFDIBVVQW-BDAKNGLRSA-N 0 0 215.366 1.408 10 0 BDAERN COc1c(Cl)ncnc1O[C@H]1CCOC1 ZINC000134729521 342879755 /nfs/dbraw/zinc/87/97/55/342879755.db2.gz GUULZZZJDGLMBI-LURJTMIESA-N 0 0 230.651 1.306 10 0 BDAERN Cc1c(Cl)ncnc1N(C)[C@@H]1CCOC1 ZINC000134740793 342880881 /nfs/dbraw/zinc/88/08/81/342880881.db2.gz HYJYUHRNNYNQTL-MRVPVSSYSA-N 0 0 227.695 1.664 10 0 BDAERN CCOc1ncnc(NC)c1Br ZINC000233795761 342883940 /nfs/dbraw/zinc/88/39/40/342883940.db2.gz LVNTWFRISMCJKZ-UHFFFAOYSA-N 0 0 232.081 1.680 10 0 BDAERN O=C(C1CSC1)N1CCC[C@H]1CCCO ZINC000632140964 342886976 /nfs/dbraw/zinc/88/69/76/342886976.db2.gz JKTHOFUMMTZUDA-JTQLQIEISA-N 0 0 229.345 1.113 10 0 BDAERN Cc1nc(C)n(-c2nc(Cl)cs2)n1 ZINC000165238713 342888307 /nfs/dbraw/zinc/88/83/07/342888307.db2.gz BULMWHHZLRWJGM-UHFFFAOYSA-N 0 0 214.681 1.994 10 0 BDAERN NC(=S)N[C@@H]1CCCc2sccc21 ZINC000060076694 342893038 /nfs/dbraw/zinc/89/30/38/342893038.db2.gz DIORMJFQXZOXSB-SSDOTTSWSA-N 0 0 212.343 1.959 10 0 BDAERN Cc1ccc(Br)c2c1[C@@H](O)C(=O)N2 ZINC000134873593 342913594 /nfs/dbraw/zinc/91/35/94/342913594.db2.gz WSWUVOREWACUAN-MRVPVSSYSA-N 0 0 242.072 1.743 10 0 BDAERN OC[C@@H]1CO[C@H](/C=C/c2ccccc2)O1 ZINC000138537080 342901927 /nfs/dbraw/zinc/90/19/27/342901927.db2.gz MXYJBWOKBNEFHH-JIVBQCDMSA-N 0 0 206.241 1.434 10 0 BDAERN COc1cc(OC)c([C@@H](C)NO)c(OC)c1 ZINC000309263655 342926770 /nfs/dbraw/zinc/92/67/70/342926770.db2.gz WIJQGJBNNVNAFX-SSDOTTSWSA-N 0 0 227.260 1.752 10 0 BDAERN COC(=O)c1cccc2c1ccn2CCO ZINC000116596631 342929660 /nfs/dbraw/zinc/92/96/60/342929660.db2.gz VNPVENMEGZEZPL-UHFFFAOYSA-N 0 0 219.240 1.420 10 0 BDAERN Cc1c[nH]c(=S)n1Cc1csnn1 ZINC000306918074 398327030 /nfs/dbraw/zinc/32/70/30/398327030.db2.gz YZACXLAOEVPFTK-UHFFFAOYSA-N 0 0 212.303 1.380 10 0 BDAERN Cn1cc(CC[C@H]2CSC[C@@H]2O)cn1 ZINC000230883000 349649303 /nfs/dbraw/zinc/64/93/03/349649303.db2.gz 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344021896 /nfs/dbraw/zinc/02/18/96/344021896.db2.gz RZIWBGHCXXIWNP-SECBINFHSA-N 0 0 243.104 1.505 10 0 BDAERN CC(C)Oc1c(N)ncc2cccnc21 ZINC000144806973 343006539 /nfs/dbraw/zinc/00/65/39/343006539.db2.gz DAMGNSHSEDNHGU-UHFFFAOYSA-N 0 0 203.245 1.999 10 0 BDAERN CN(CCO)c1ncc2sccc2n1 ZINC000221939766 349757336 /nfs/dbraw/zinc/75/73/36/349757336.db2.gz JGZKZHHOTUBTNN-UHFFFAOYSA-N 0 0 209.274 1.120 10 0 BDAERN Cc1nc(C)c(F)c(NCc2cc[nH]n2)n1 ZINC000309869686 259343986 /nfs/dbraw/zinc/34/39/86/259343986.db2.gz QAOZLWKNGVCMBU-UHFFFAOYSA-N 0 0 221.239 1.568 10 0 BDAERN N#Cc1ccc(OC[C@H]2CO2)cc1Cl ZINC000144969845 343061572 /nfs/dbraw/zinc/06/15/72/343061572.db2.gz MPBFDPQUEBSTNO-VIFPVBQESA-N 0 0 209.632 1.989 10 0 BDAERN Cc1ccc(S(=O)(=O)[C@@H]2CC[C@@H](O)C2)cc1 ZINC000235891587 343064798 /nfs/dbraw/zinc/06/47/98/343064798.db2.gz MUEHJCUQFLMRBC-ZYHUDNBSSA-N 0 0 240.324 1.682 10 0 BDAERN CCC(=C(N)N)C(=O)N[C@H](C)c1ccccc1 ZINC000584880651 343081165 /nfs/dbraw/zinc/08/11/65/343081165.db2.gz 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/nfs/dbraw/zinc/93/72/53/346937253.db2.gz NDBASNAFSOELMS-VIFPVBQESA-N 0 0 211.290 1.493 10 0 BDAERN CCS(=O)(=O)N(C)c1cccc(N)c1 ZINC000041022448 343412516 /nfs/dbraw/zinc/41/25/16/343412516.db2.gz SDPJCQUWHOPETG-UHFFFAOYSA-N 0 0 214.290 1.055 10 0 BDAERN O=C(N[C@@H]1CCC12CCCC2)[C@H]1CCC(=O)N1 ZINC000335699190 136328053 /nfs/dbraw/zinc/32/80/53/136328053.db2.gz LEQRPZVKRUTGSW-NXEZZACHSA-N 0 0 236.315 1.104 10 0 BDAERN COc1c(CN[C@H](C)c2ncc[nH]2)c(C)nn1C ZINC000138966447 136373155 /nfs/dbraw/zinc/37/31/55/136373155.db2.gz HNGBYQVWOMTFHA-SECBINFHSA-N 0 0 249.318 1.311 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000247975712 136373640 /nfs/dbraw/zinc/37/36/40/136373640.db2.gz KRUJNEIEVYVOPB-UHXUPSOCSA-N 0 0 237.343 1.796 10 0 BDAERN CC[C@H]1CCCC[C@H]1NC(=S)NN ZINC000042581156 343444431 /nfs/dbraw/zinc/44/44/31/343444431.db2.gz WPEOVFSPDZNWCW-JGVFFNPUSA-N 0 0 201.339 1.293 10 0 BDAERN Clc1nccnc1OC[C@@H]1CCCO1 ZINC000043536623 343477219 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/nfs/dbraw/zinc/76/65/40/345766540.db2.gz HOBJKNIGKLVBDU-RXMQYKEDSA-N 0 0 236.090 1.029 10 0 BDAERN COC(=O)[C@]1(O)C[C@@H](C)CC[C@H]1C(C)C ZINC000050974003 345767567 /nfs/dbraw/zinc/76/75/67/345767567.db2.gz WLJKAXWVBHQROS-NHCYSSNCSA-N 0 0 214.305 1.983 10 0 BDAERN COC(=O)[C@](C)(O)c1c(F)cccc1F ZINC000050974048 345767678 /nfs/dbraw/zinc/76/76/78/345767678.db2.gz VYWAQUJZXMKCEL-SNVBAGLBSA-N 0 0 216.183 1.345 10 0 BDAERN C[C@](O)(C(N)=O)c1cccc(Br)c1 ZINC000050976509 345767915 /nfs/dbraw/zinc/76/79/15/345767915.db2.gz RFKQJFHYRNGKCS-SECBINFHSA-N 0 0 244.088 1.142 10 0 BDAERN CCOC(=O)[C@]1(O)CCc2ccccc21 ZINC000050975313 345768051 /nfs/dbraw/zinc/76/80/51/345768051.db2.gz SYOVLXQOZHEUOM-LBPRGKRZSA-N 0 0 206.241 1.384 10 0 BDAERN CC(C)(C)Oc1c(N)cccc1C(N)=O ZINC000164096075 345777947 /nfs/dbraw/zinc/77/79/47/345777947.db2.gz LHKPUMLJTXSRLW-UHFFFAOYSA-N 0 0 208.261 1.545 10 0 BDAERN CN(C)CN1C[C@@H](c2ccccc2)CC1=O ZINC000164396512 345783617 /nfs/dbraw/zinc/78/36/17/345783617.db2.gz GZASKYCAPCLURT-LBPRGKRZSA-N 0 0 218.300 1.522 10 0 BDAERN O[C@H]1CCCn2cc(-c3ccccn3)nc21 ZINC000258586673 345784434 /nfs/dbraw/zinc/78/44/34/345784434.db2.gz VATLXYMUADQYCL-NSHDSACASA-N 0 0 215.256 1.772 10 0 BDAERN C#CCCCCC[C@@H]1CCC(=O)NC1=O ZINC000142607787 345863836 /nfs/dbraw/zinc/86/38/36/345863836.db2.gz NUPCMXIGPVGCCN-SNVBAGLBSA-N 0 0 207.273 1.623 10 0 BDAERN C[C@@H](O)C1(c2cc(O)cc(F)c2)CCOCC1 ZINC000137542174 345848212 /nfs/dbraw/zinc/84/82/12/345848212.db2.gz YQDNBVODWMMCMI-SECBINFHSA-N 0 0 240.274 1.960 10 0 BDAERN CCO[C@H](CO)Cc1ccc(OC)cc1 ZINC000137747400 345849521 /nfs/dbraw/zinc/84/95/21/345849521.db2.gz UYCMSSDDDSMSNG-LBPRGKRZSA-N 0 0 210.273 1.635 10 0 BDAERN C[C@@H]1CNS(=O)(=O)[C@@H](c2ccccc2)CO1 ZINC000218454905 345852876 /nfs/dbraw/zinc/85/28/76/345852876.db2.gz OFWVTVMUVOLXOB-MWLCHTKSSA-N 0 0 241.312 1.066 10 0 BDAERN Cc1nc(N2CCSCC2)sc1C=O ZINC000054966769 345857678 /nfs/dbraw/zinc/85/76/78/345857678.db2.gz SGBJGJQRLFODCM-UHFFFAOYSA-N 0 0 228.342 1.817 10 0 BDAERN CCOC(=O)[C@@](C)(O)c1cnc(C)s1 ZINC000143020637 345864492 /nfs/dbraw/zinc/86/44/92/345864492.db2.gz DVZICJKAMRNADN-VIFPVBQESA-N 0 0 215.274 1.222 10 0 BDAERN CCc1nc(N2CCOCC2)sc1C=O ZINC000054967117 345858512 /nfs/dbraw/zinc/85/85/12/345858512.db2.gz BRBRPYHKUXFVJY-UHFFFAOYSA-N 0 0 226.301 1.355 10 0 BDAERN COC(=O)[C@@H](C)COc1ccc(C#N)c(F)c1 ZINC000141151384 345859444 /nfs/dbraw/zinc/85/94/44/345859444.db2.gz NHJVVJLJKHOFJB-QMMMGPOBSA-N 0 0 237.230 1.885 10 0 BDAERN COC(=O)c1cc([N+](=O)[O-])c(N)cc1Cl ZINC000219753975 345860168 /nfs/dbraw/zinc/86/01/68/345860168.db2.gz SDLVVWSGANTRFZ-UHFFFAOYSA-N 0 0 230.607 1.617 10 0 BDAERN COc1ccc2c(c1)[C@@](C)(O)C(=O)C=C2 ZINC000034502305 345829306 /nfs/dbraw/zinc/82/93/06/345829306.db2.gz ZSQOIYRDSKNZBN-GFCCVEGCSA-N 0 0 204.225 1.499 10 0 BDAERN CCCn1cnc2c1nc(Cl)nc2N ZINC000034561994 345832238 /nfs/dbraw/zinc/83/22/38/345832238.db2.gz ZEBPXJFBNLJUTO-UHFFFAOYSA-N 0 0 211.656 1.472 10 0 BDAERN COc1cccc2c1C[C@]1(CCCC(=O)N1)CO2 ZINC000034435162 345833562 /nfs/dbraw/zinc/83/35/62/345833562.db2.gz ONYTXLWTJBNQSB-CQSZACIVSA-N 0 0 247.294 1.669 10 0 BDAERN C[C@H](CO)OC(=O)NCc1ccccc1 ZINC000137099192 345834131 /nfs/dbraw/zinc/83/41/31/345834131.db2.gz XCELWIUNBWQBNQ-SECBINFHSA-N 0 0 209.245 1.294 10 0 BDAERN Cc1c2c(c(C)c(CO)c1CO)COC2 ZINC000214907061 345837005 /nfs/dbraw/zinc/83/70/05/345837005.db2.gz WATORABIAHOKPE-UHFFFAOYSA-N 0 0 208.257 1.318 10 0 BDAERN CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1F ZINC000503852518 259385988 /nfs/dbraw/zinc/38/59/88/259385988.db2.gz AAMHQTXYKDSEDA-RNFRBKRXSA-N 0 0 205.229 1.248 10 0 BDAERN CC[C@H]([NH3+])C(=O)Nc1cc(C(C)(C)C)on1 ZINC000142858171 345877045 /nfs/dbraw/zinc/87/70/45/345877045.db2.gz FUPJDERSNHKZOH-ZETCQYMHSA-N 0 0 225.292 1.648 10 0 BDAERN O[C@]12CCCC[C@@H]1CCC[C@@H]2[NH+]1CCOCC1 ZINC000144791713 345925382 /nfs/dbraw/zinc/92/53/82/345925382.db2.gz PLICGHUTENGKPZ-HZSPNIEDSA-N 0 0 239.359 1.792 10 0 BDAERN C[C@@H]1CCN(CC(F)(F)CN)CCS1 ZINC000307052238 537920604 /nfs/dbraw/zinc/92/06/04/537920604.db2.gz OHPJFFPNWPCZHY-MRVPVSSYSA-N 0 0 224.320 1.408 10 0 BDAERN Cc1cc(F)ccc1-n1cc(C=O)nn1 ZINC000085272254 345930099 /nfs/dbraw/zinc/93/00/99/345930099.db2.gz KGXWEBCCECGXFL-UHFFFAOYSA-N 0 0 205.192 1.527 10 0 BDAERN C[C@H]([C@H]1CC2CCC1CC2)S(N)(=O)=O ZINC000306948888 537919737 /nfs/dbraw/zinc/91/97/37/537919737.db2.gz USHYGAAIXYGXRD-SEZDTBSWSA-N 0 0 217.334 1.490 10 0 BDAERN CC[C@@H](CC(C)C)C(=O)NC1CC(CO)C1 ZINC000620880707 345930782 /nfs/dbraw/zinc/93/07/82/345930782.db2.gz YSURIDOMQGVXSW-CXQJBGSLSA-N 0 0 227.348 1.946 10 0 BDAERN CC(C)(CC(=O)N1CC=CCN1)C1CC1 ZINC000628220148 345955046 /nfs/dbraw/zinc/95/50/46/345955046.db2.gz MBZDXHHSPYEXJM-UHFFFAOYSA-N 0 0 208.305 1.716 10 0 BDAERN O=C(C1CCSCC1)N1CC=CCN1 ZINC000628223331 345964261 /nfs/dbraw/zinc/96/42/61/345964261.db2.gz ALMVMFAUPZZZPD-UHFFFAOYSA-N 0 0 212.318 1.033 10 0 BDAERN CCCn1ccnc(Br)c1=O ZINC000061767252 345933347 /nfs/dbraw/zinc/93/33/47/345933347.db2.gz PZRQOUKWKJQBFU-UHFFFAOYSA-N 0 0 217.066 1.416 10 0 BDAERN Cc1nc(Cl)nc2c1NC(=O)CS2 ZINC000235823011 345937370 /nfs/dbraw/zinc/93/73/70/345937370.db2.gz KGDXZWMBVHBLRW-UHFFFAOYSA-N 0 0 215.665 1.483 10 0 BDAERN Cc1nn(C)c(CC[C@@H]2CO2)c1Cl ZINC000148323527 345967757 /nfs/dbraw/zinc/96/77/57/345967757.db2.gz NVAZNNQQWKRNQR-SSDOTTSWSA-N 0 0 200.669 1.713 10 0 BDAERN Cc1cn(C)nc1C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000723951116 537941315 /nfs/dbraw/zinc/94/13/15/537941315.db2.gz YXDWSRIYYQAKJK-JTQLQIEISA-N 0 0 237.303 1.025 10 0 BDAERN CCOC(=O)c1c(C)nn2c1cccc2F ZINC000096320963 346112780 /nfs/dbraw/zinc/11/27/80/346112780.db2.gz RBQIUEBZPTZMSG-UHFFFAOYSA-N 0 0 222.219 1.959 10 0 BDAERN Oc1cc2[nH]nc(Br)c2c(O)c1 ZINC000096321220 346113021 /nfs/dbraw/zinc/11/30/21/346113021.db2.gz RGUBSIOUXBTALU-UHFFFAOYSA-N 0 0 229.033 1.737 10 0 BDAERN COc1cccc2c1C[C@H](O)[C@H](C(F)F)N2 ZINC000685963504 537945561 /nfs/dbraw/zinc/94/55/61/537945561.db2.gz QQFDEHBGTLDUDL-WCBMZHEXSA-N 0 0 229.226 1.658 10 0 BDAERN OC[C@@H]1C[C@H]1Nc1ccc(C(F)(F)F)cn1 ZINC000381496937 346132951 /nfs/dbraw/zinc/13/29/51/346132951.db2.gz MWCXIAWLBPPXQO-POYBYMJQSA-N 0 0 232.205 1.893 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(C)cc1C ZINC000669375411 537953969 /nfs/dbraw/zinc/95/39/69/537953969.db2.gz JLYDMLFXNHGJGA-JTQLQIEISA-N 0 0 227.329 1.914 10 0 BDAERN COc1cc(CS(N)(=O)=O)ccc1Cl ZINC000669375409 537954164 /nfs/dbraw/zinc/95/41/64/537954164.db2.gz JIYRUELBLXDSAC-UHFFFAOYSA-N 0 0 235.692 1.137 10 0 BDAERN NN=c1[nH]c(-c2ccc(F)cn2)cs1 ZINC000150314482 346170752 /nfs/dbraw/zinc/17/07/52/346170752.db2.gz SHWRIZRHJSXWPN-UHFFFAOYSA-N 0 0 210.237 1.630 10 0 BDAERN CCOc1ccccc1C(=O)N1CC=CCN1 ZINC000628226605 346173653 /nfs/dbraw/zinc/17/36/53/346173653.db2.gz VUBNCHAXQGBYKH-UHFFFAOYSA-N 0 0 232.283 1.602 10 0 BDAERN COc1ccccc1CCC(=O)N1CC=CCN1 ZINC000628226878 346174651 /nfs/dbraw/zinc/17/46/51/346174651.db2.gz HUGZMHQPJUDFGN-UHFFFAOYSA-N 0 0 246.310 1.531 10 0 BDAERN CNS(=O)(=O)[C@H]1CC(C)(C)C[C@@H]1C ZINC000669375305 537954786 /nfs/dbraw/zinc/95/47/86/537954786.db2.gz HSQXVFZZFNSSFB-YUMQZZPRSA-N 0 0 205.323 1.360 10 0 BDAERN COc1ccc(CC(=O)N2CC=CCN2)cc1 ZINC000628227909 346176068 /nfs/dbraw/zinc/17/60/68/346176068.db2.gz XIPFCMMSQPWFIL-UHFFFAOYSA-N 0 0 232.283 1.141 10 0 BDAERN Cc1ncc(C2N=NC(=S)N2C)s1 ZINC000235962651 346176190 /nfs/dbraw/zinc/17/61/90/346176190.db2.gz BGSSXWVDWZOHTA-UHFFFAOYSA-N 0 0 212.303 1.536 10 0 BDAERN Cc1nc(Cl)nc(N2CCCC2)c1N ZINC000235938129 346176704 /nfs/dbraw/zinc/17/67/04/346176704.db2.gz BAVZRDZYFAIVQD-UHFFFAOYSA-N 0 0 212.684 1.621 10 0 BDAERN COC(=O)[C@@H](Nc1ccnc(Cl)n1)C(C)C ZINC000051850189 346150260 /nfs/dbraw/zinc/15/02/60/346150260.db2.gz UQNYQBDUOQZQRZ-QMMMGPOBSA-N 0 0 243.694 1.740 10 0 BDAERN CCOc1ccccc1[C@@H](C)S(=O)(=O)NC ZINC000669375259 537953193 /nfs/dbraw/zinc/95/31/93/537953193.db2.gz HAIZNJSCWFTNEW-SECBINFHSA-N 0 0 243.328 1.696 10 0 BDAERN CC(=O)c1ccc(O)c(CS(C)(=O)=O)c1 ZINC000039188747 346198773 /nfs/dbraw/zinc/19/87/73/346198773.db2.gz HEVPEEJGENADAQ-UHFFFAOYSA-N 0 0 228.269 1.139 10 0 BDAERN Cc1cccc(-c2nsc(C(N)=O)c2N)c1 ZINC000077012568 179000472 /nfs/dbraw/zinc/00/04/72/179000472.db2.gz ZQPIHPHIRWNJSI-UHFFFAOYSA-N 0 0 233.296 1.800 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCc2ccc(OC)cc21 ZINC000669375373 537955799 /nfs/dbraw/zinc/95/57/99/537955799.db2.gz IFQYNYGCQYHULR-LLVKDONJSA-N 0 0 241.312 1.232 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cccc(F)c1F ZINC000669375401 537955824 /nfs/dbraw/zinc/95/58/24/537955824.db2.gz JFJVSRKERUEBHK-ZCFIWIBFSA-N 0 0 235.255 1.575 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC(C)(C)C1 ZINC000669375725 537955843 /nfs/dbraw/zinc/95/58/43/537955843.db2.gz RUPXWPJATVJCPP-QMMMGPOBSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H](C)Cc1ccc(F)cc1 ZINC000669375378 537955959 /nfs/dbraw/zinc/95/59/59/537955959.db2.gz IHCISGFGANKXLC-QMMMGPOBSA-N 0 0 231.292 1.306 10 0 BDAERN C[C@@H](Cc1sccc1Br)NN ZINC000167159053 346205542 /nfs/dbraw/zinc/20/55/42/346205542.db2.gz PFBQSXNTOIQJNL-YFKPBYRVSA-N 0 0 235.150 1.905 10 0 BDAERN CNS(=O)(=O)[C@H]1CC2CCC1CC2 ZINC000669375541 537956263 /nfs/dbraw/zinc/95/62/63/537956263.db2.gz MVMOEMSKRRXAGF-HACHORDNSA-N 0 0 203.307 1.114 10 0 BDAERN O=C(Nc1nccc(Cl)n1)C1CCC1 ZINC000236044620 346186681 /nfs/dbraw/zinc/18/66/81/346186681.db2.gz ROQPGXDAQVFDOA-UHFFFAOYSA-N 0 0 211.652 1.869 10 0 BDAERN Cc1cccc(-c2nccc(NN)n2)c1 ZINC000034100854 178997630 /nfs/dbraw/zinc/99/76/30/178997630.db2.gz MQOYQKCAFFSQIJ-UHFFFAOYSA-N 0 0 200.245 1.738 10 0 BDAERN O=c1ccc(-c2nnc(Cl)s2)c[nH]1 ZINC000236079535 346189764 /nfs/dbraw/zinc/18/97/64/346189764.db2.gz XEMKYGOUMJUTIE-UHFFFAOYSA-N 0 0 213.649 1.547 10 0 BDAERN Cn1ncc(Br)c1[C@@H](N)C(F)F ZINC000236084658 346190836 /nfs/dbraw/zinc/19/08/36/346190836.db2.gz TULULVQDMYTNFA-SCSAIBSYSA-N 0 0 240.051 1.448 10 0 BDAERN Cc1cc(N)n(-c2nc3ccccc3n2C)n1 ZINC000005336952 346190847 /nfs/dbraw/zinc/19/08/47/346190847.db2.gz XMNQCAITEOJLNN-UHFFFAOYSA-N 0 0 227.271 1.650 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCC12CCCC2 ZINC000669375737 537955166 /nfs/dbraw/zinc/95/51/66/537955166.db2.gz SERJQPIKACKVTO-SECBINFHSA-N 0 0 217.334 1.649 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cc(F)cc(F)c1 ZINC000669375745 537955477 /nfs/dbraw/zinc/95/54/77/537955477.db2.gz SNIGCSSQNJBLIM-LURJTMIESA-N 0 0 235.255 1.575 10 0 BDAERN CC[C@H](C)NS(=O)(=O)NC1CCCC1 ZINC000062063537 346197195 /nfs/dbraw/zinc/19/71/95/346197195.db2.gz QIFSYTLTFUGUIP-QMMMGPOBSA-N 0 0 220.338 1.152 10 0 BDAERN Cc1cccc(C(=O)CN2CCCOCC2)c1 ZINC000061919990 179003993 /nfs/dbraw/zinc/00/39/93/179003993.db2.gz IWSLYBVTUVGDOD-UHFFFAOYSA-N 0 0 233.311 1.900 10 0 BDAERN Cc1cccc(C(=O)N(C)C2CC2)c1N ZINC000037080340 179004494 /nfs/dbraw/zinc/00/44/94/179004494.db2.gz LBUPZKUCSGWOCM-UHFFFAOYSA-N 0 0 204.273 1.812 10 0 BDAERN Nc1nnc(C(F)(F)C(F)(F)F)o1 ZINC000236362630 346232596 /nfs/dbraw/zinc/23/25/96/346232596.db2.gz GOWROGRBUMFAKO-UHFFFAOYSA-N 0 0 203.070 1.306 10 0 BDAERN Nc1cnc(NCC(F)F)c(Cl)c1 ZINC000236367692 346232967 /nfs/dbraw/zinc/23/29/67/346232967.db2.gz CZKSMIHPAFLWOY-UHFFFAOYSA-N 0 0 207.611 1.994 10 0 BDAERN CCOc1ccc([C@@H](C)S(=O)(=O)NC)cc1 ZINC000669375837 537958023 /nfs/dbraw/zinc/95/80/23/537958023.db2.gz WCRCQQBJQGCWKG-SECBINFHSA-N 0 0 243.328 1.696 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccc(C)cc1 ZINC000669375639 537958071 /nfs/dbraw/zinc/95/80/71/537958071.db2.gz PKDRJPCWCMZEMH-SECBINFHSA-N 0 0 213.302 1.605 10 0 BDAERN CCCCn1cc(Br)c(=O)[nH]c1=O ZINC000039193195 346217894 /nfs/dbraw/zinc/21/78/94/346217894.db2.gz MZYDEVXKMYCCCV-UHFFFAOYSA-N 0 0 247.092 1.099 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000669375661 537958709 /nfs/dbraw/zinc/95/87/09/537958709.db2.gz PYNLVOLOPYUTBH-RKDXNWHRSA-N 0 0 219.350 1.750 10 0 BDAERN Cc1cccc(C(=O)N(CCO)C2CCCC2)n1 ZINC000042515020 179007605 /nfs/dbraw/zinc/00/76/05/179007605.db2.gz NANVNWFOPHYVSS-UHFFFAOYSA-N 0 0 248.326 1.767 10 0 BDAERN NC(=O)[C@H](N)c1cc(Cl)ccc1Cl ZINC000236300319 346223286 /nfs/dbraw/zinc/22/32/86/346223286.db2.gz TULYKSUSTMHRKE-SSDOTTSWSA-N 0 0 219.071 1.479 10 0 BDAERN Cc1cccc(C(=O)N2CC[C@@H](CCO)C2)c1 ZINC000123121741 179011414 /nfs/dbraw/zinc/01/14/14/179011414.db2.gz NPIUXCRBFXZOPV-LBPRGKRZSA-N 0 0 233.311 1.840 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC12CCCCC2 ZINC000669376457 537961874 /nfs/dbraw/zinc/96/18/74/537961874.db2.gz TXCFNQCIKLUGGW-SECBINFHSA-N 0 0 217.334 1.649 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC2(CC2)C1 ZINC000669376373 537961895 /nfs/dbraw/zinc/96/18/95/537961895.db2.gz QCQPMGCKXGZISB-QMMMGPOBSA-N 0 0 203.307 1.258 10 0 BDAERN O=C1CSC(=O)N1Cc1ccc(Cl)nn1 ZINC000167415740 346246082 /nfs/dbraw/zinc/24/60/82/346246082.db2.gz ABIZUDGPWYWTAH-UHFFFAOYSA-N 0 0 243.675 1.325 10 0 BDAERN Cc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1N ZINC000022148054 179013421 /nfs/dbraw/zinc/01/34/21/179013421.db2.gz CFHGJTKTXGQURW-QWRGUYRKSA-N 0 0 248.326 1.827 10 0 BDAERN COc1ccc([C@H](N)C(=O)C(C)C)cc1 ZINC000669376621 537960612 /nfs/dbraw/zinc/96/06/12/537960612.db2.gz BTOPVHXEQDCDBN-NSHDSACASA-N 0 0 207.273 1.920 10 0 BDAERN Cc1cccc(C(=O)N[C@H](C)[C@H]2CCCO2)c1O ZINC000035236857 179023447 /nfs/dbraw/zinc/02/34/47/179023447.db2.gz GVPFBXAPQYWHPP-ZYHUDNBSSA-N 0 0 249.310 1.998 10 0 BDAERN Cc1cccc(C(=O)NC[C@H]2CCC[C@H]2O)n1 ZINC000089163757 179018170 /nfs/dbraw/zinc/01/81/70/179018170.db2.gz PSLPEIBJYURYJI-ZYHUDNBSSA-N 0 0 234.299 1.281 10 0 BDAERN O=C1CNc2c(Br)cccc2N1 ZINC000034416444 346270619 /nfs/dbraw/zinc/27/06/19/346270619.db2.gz IQJCYNXTRJWEPW-UHFFFAOYSA-N 0 0 227.061 1.813 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2CCCOC2)c1N ZINC000103959315 179022771 /nfs/dbraw/zinc/02/27/71/179022771.db2.gz CTQOYSVMGUBSFS-SNVBAGLBSA-N 0 0 234.299 1.486 10 0 BDAERN OCc1cn(-c2ccc(Cl)cc2F)nn1 ZINC000052221331 346292517 /nfs/dbraw/zinc/29/25/17/346292517.db2.gz KFOBBOXHKKTCOE-UHFFFAOYSA-N 0 0 227.626 1.552 10 0 BDAERN COC(=O)c1csc([C@@H]2CCOC2)n1 ZINC000167638288 346293255 /nfs/dbraw/zinc/29/32/55/346293255.db2.gz WRLPVHLTNAPVEV-ZCFIWIBFSA-N 0 0 213.258 1.434 10 0 BDAERN O=C(C1=CC(=S)CS1)N1CCOCC1 ZINC000236713379 346298364 /nfs/dbraw/zinc/29/83/64/346298364.db2.gz LHHQKCBQBKQSTH-UHFFFAOYSA-N 0 0 229.326 1.509 10 0 BDAERN Cc1nnc(Sc2cc(Cl)ncn2)o1 ZINC000051038272 346298826 /nfs/dbraw/zinc/29/88/26/346298826.db2.gz VXIPLMXYCVTLOF-UHFFFAOYSA-N 0 0 228.664 1.973 10 0 BDAERN NC(=[NH2+])c1ccc(Br)cc1[O-] ZINC000034584475 347090058 /nfs/dbraw/zinc/09/00/58/347090058.db2.gz IQVIYLNKRHFMHH-UHFFFAOYSA-N 0 0 215.050 1.439 10 0 BDAERN C[C@@H]1CCCC[C@@H]1N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110350138 323116865 /nfs/dbraw/zinc/11/68/65/323116865.db2.gz ONCMWBKEHMNEFF-MXWKQRLJSA-N 0 0 238.331 1.160 10 0 BDAERN CCc1nsc(NC2CC(OC)C2)n1 ZINC000230601099 346331496 /nfs/dbraw/zinc/33/14/96/346331496.db2.gz BGPZYJDTBNFDDK-UHFFFAOYSA-N 0 0 213.306 1.690 10 0 BDAERN O=C(NCC1CC(O)C1)[C@@H]1CC2CCC1CC2 ZINC000380187181 346373604 /nfs/dbraw/zinc/37/36/04/346373604.db2.gz ZDSHKWCLBUMKDQ-VYDKLHFJSA-N 0 0 237.343 1.700 10 0 BDAERN C[C@@H]1C[C@H](c2c[nH]c(=O)cc2C(=O)[O-])CC[NH2+]1 ZINC000675054848 537976886 /nfs/dbraw/zinc/97/68/86/537976886.db2.gz KDOOFPOWJZHFKL-HTQZYQBOSA-N 0 0 236.271 1.341 10 0 BDAERN CC[C@H](CCO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300215247 346421193 /nfs/dbraw/zinc/42/11/93/346421193.db2.gz SPSIQPNJEXVPAO-GMTAPVOTSA-N 0 0 213.321 1.700 10 0 BDAERN CCNS(=O)(=O)C[C@]1(C)[C@H](C)[C@]1(F)Cl ZINC000669379744 537980825 /nfs/dbraw/zinc/98/08/25/537980825.db2.gz AWAZJMDLXMKVKD-XLPZGREQSA-N 0 0 243.731 1.486 10 0 BDAERN Nc1c(Br)cnn1C[C@H]1CCCO1 ZINC000148858959 346471477 /nfs/dbraw/zinc/47/14/77/346471477.db2.gz RKNXRFBWDIZGRV-ZCFIWIBFSA-N 0 0 246.108 1.407 10 0 BDAERN CCc1nc(CN2CCS[C@@H](C)C2)no1 ZINC000170901328 346475315 /nfs/dbraw/zinc/47/53/15/346475315.db2.gz HLYONXKLWNKHRN-QMMMGPOBSA-N 0 0 227.333 1.569 10 0 BDAERN Cc1cccc(CNCc2nc[nH]n2)c1C ZINC000043314240 179096586 /nfs/dbraw/zinc/09/65/86/179096586.db2.gz KGJOZZSQIUDAEA-UHFFFAOYSA-N 0 0 216.288 1.711 10 0 BDAERN COC(=O)[C@@H]1COC2(CCC(C)CC2)N1 ZINC000669379594 537980549 /nfs/dbraw/zinc/98/05/49/537980549.db2.gz GLKYICMJACMJDH-YUCVTWSNSA-N 0 0 213.277 1.054 10 0 BDAERN CCC1(c2ccnc(OC)c2)OCCO1 ZINC000149169455 346504158 /nfs/dbraw/zinc/50/41/58/346504158.db2.gz UOQPTUDGMPJOSO-UHFFFAOYSA-N 0 0 209.245 1.700 10 0 BDAERN CCN(c1ccc(C)cc1)S(N)(=O)=O ZINC000162364021 346520241 /nfs/dbraw/zinc/52/02/41/346520241.db2.gz YLNFCBHRAVFPHS-UHFFFAOYSA-N 0 0 214.290 1.025 10 0 BDAERN NC(=O)[C@@H](N)c1ccc(Br)c(F)c1 ZINC000161434877 346488938 /nfs/dbraw/zinc/48/89/38/346488938.db2.gz YMNHSMMCVSNXMB-ZETCQYMHSA-N 0 0 247.067 1.073 10 0 BDAERN Nc1cc(Br)nc(N2CCCC2)n1 ZINC000161542238 346491867 /nfs/dbraw/zinc/49/18/67/346491867.db2.gz YBSSWTDGXRWGSS-UHFFFAOYSA-N 0 0 243.108 1.422 10 0 BDAERN COC(=O)[C@H]1CO[C@@]2(C[C@H](C)C[C@H](C)C2)N1 ZINC000669379937 537981605 /nfs/dbraw/zinc/98/16/05/537981605.db2.gz IPRKOEVRAWKEKQ-DTHBNOIPSA-N 0 0 227.304 1.300 10 0 BDAERN Cc1cccc(N(C)C(=O)c2ccc(N)nn2)c1 ZINC000050707982 179114633 /nfs/dbraw/zinc/11/46/33/179114633.db2.gz JMSZBGLEKOMVMU-UHFFFAOYSA-N 0 0 242.282 1.644 10 0 BDAERN CCOC(=O)c1cnc2ccc(F)nc2c1O ZINC000149101782 346551493 /nfs/dbraw/zinc/55/14/93/346551493.db2.gz BXVVELXARNOMPY-UHFFFAOYSA-N 0 0 236.202 1.651 10 0 BDAERN Cc1ccoc1C(=O)Cc1ncnn1C ZINC000163864202 346580438 /nfs/dbraw/zinc/58/04/38/346580438.db2.gz UNVGFOHGDBKBPJ-UHFFFAOYSA-N 0 0 205.217 1.142 10 0 BDAERN O=C(c1ccc2c(c1)OCCO2)C(F)F ZINC000163948065 346584562 /nfs/dbraw/zinc/58/45/62/346584562.db2.gz ISNSHZRZGWWQQH-UHFFFAOYSA-N 0 0 214.167 1.906 10 0 BDAERN CS(=O)(=O)[C@H]1CCC[C@H](C(=O)C(F)F)C1 ZINC000163970249 346585093 /nfs/dbraw/zinc/58/50/93/346585093.db2.gz AYXZUEULAXIKKZ-BQBZGAKWSA-N 0 0 240.271 1.424 10 0 BDAERN Nc1ccsc1C(=O)N1CCCCO1 ZINC000164121111 346592057 /nfs/dbraw/zinc/59/20/57/346592057.db2.gz LBEPEFQHZBMMFQ-UHFFFAOYSA-N 0 0 212.274 1.498 10 0 BDAERN Cc1cccc(N2C[C@@H](CO)CC2=O)c1C ZINC000011893500 179123896 /nfs/dbraw/zinc/12/38/96/179123896.db2.gz JJGKMWZNFJQRGM-NSHDSACASA-N 0 0 219.284 1.649 10 0 BDAERN Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)c1C ZINC000076099785 179124931 /nfs/dbraw/zinc/12/49/31/179124931.db2.gz GIEFCPWRYZHPJK-JOYOIKCWSA-N 0 0 246.310 1.767 10 0 BDAERN COC1CCC2(CC1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000164294659 346599130 /nfs/dbraw/zinc/59/91/30/346599130.db2.gz HOHMPYRCGRXLBV-CCNFQMFXSA-N 0 0 231.317 1.061 10 0 BDAERN Cc1cccc(NC(=O)C(=O)N[C@H](C)C2CC2)n1 ZINC000192842635 179125574 /nfs/dbraw/zinc/12/55/74/179125574.db2.gz FYRMOAFPXFOXGM-SECBINFHSA-N 0 0 247.298 1.243 10 0 BDAERN CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300396580 346613455 /nfs/dbraw/zinc/61/34/55/346613455.db2.gz FOUOYVYAEUVCLS-QUARPLMYSA-N 0 0 243.372 1.261 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000051988727 179119493 /nfs/dbraw/zinc/11/94/93/179119493.db2.gz PTKOKFWXKIJJBR-VXGBXAGGSA-N 0 0 248.326 1.611 10 0 BDAERN Cc1cccc(N)c1C(=O)N(CCO)C(C)C ZINC000036798361 179119615 /nfs/dbraw/zinc/11/96/15/179119615.db2.gz XBGRLLWHGZSMQK-UHFFFAOYSA-N 0 0 236.315 1.420 10 0 BDAERN N=C(N)c1ncc(Br)cc1F ZINC000585681372 346654299 /nfs/dbraw/zinc/65/42/99/346654299.db2.gz ZCODVKKSBCPXQC-UHFFFAOYSA-N 0 0 218.029 1.267 10 0 BDAERN Brc1nc(N2CCCC2)ns1 ZINC000166027375 346663684 /nfs/dbraw/zinc/66/36/84/346663684.db2.gz SUEGCHCFLCPBGS-UHFFFAOYSA-N 0 0 234.122 1.901 10 0 BDAERN CC(=O)CCC(=O)N(C)Cc1csc(C)n1 ZINC000203431365 346633848 /nfs/dbraw/zinc/63/38/48/346633848.db2.gz HFZUAECNTBWKME-UHFFFAOYSA-N 0 0 240.328 1.779 10 0 BDAERN CCCC(=O)Nc1cc2c(cc1N)OCC(=O)N2 ZINC000037504206 168563216 /nfs/dbraw/zinc/56/32/16/168563216.db2.gz MISZKMHWISQJAI-UHFFFAOYSA-N 0 0 249.270 1.338 10 0 BDAERN O=C([C@@H]1CCCC[NH2+]1)N1CCC(C(F)F)CC1 ZINC000307895596 346708493 /nfs/dbraw/zinc/70/84/93/346708493.db2.gz XZSWLDJAGQRQAX-JTQLQIEISA-N 0 0 246.301 1.632 10 0 BDAERN C[C@@H]1CC(=O)N(Cc2ccc(Cl)nn2)C1 ZINC000167421047 346708638 /nfs/dbraw/zinc/70/86/38/346708638.db2.gz RWEARSYSKROVCG-SSDOTTSWSA-N 0 0 225.679 1.498 10 0 BDAERN Cc1cccc(NC(=O)c2[nH]cnc2NC=O)c1 ZINC000032134263 179141448 /nfs/dbraw/zinc/14/14/48/179141448.db2.gz MMFWVRZYKJABDJ-UHFFFAOYSA-N 0 0 244.254 1.539 10 0 BDAERN Cc1cccc(N[C@H](C(N)=O)c2cnn(C)c2)c1 ZINC000037943503 179156500 /nfs/dbraw/zinc/15/65/00/179156500.db2.gz JBKCGWFAUOJLFU-LBPRGKRZSA-N 0 0 244.298 1.367 10 0 BDAERN CCOC(=O)N[C@@H]1CCOC(C)(C)C1 ZINC000169020193 346751104 /nfs/dbraw/zinc/75/11/04/346751104.db2.gz DXVMIONDWODGSM-MRVPVSSYSA-N 0 0 201.266 1.690 10 0 BDAERN CO[C@H](C)C(=O)Nc1nccnc1Cl ZINC000230685632 346755965 /nfs/dbraw/zinc/75/59/65/346755965.db2.gz KUVPLAIOQANCGL-RXMQYKEDSA-N 0 0 215.640 1.103 10 0 BDAERN O=C(NCC1(CO)CCCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252721639 347137432 /nfs/dbraw/zinc/13/74/32/347137432.db2.gz OFFANSFOXFDLQH-ZSBIGDGJSA-N 0 0 237.343 1.701 10 0 BDAERN Cc1cccc(O[C@@H](CCC[NH3+])C(=O)[O-])c1 ZINC000077335366 179174590 /nfs/dbraw/zinc/17/45/90/179174590.db2.gz PZTHBMMSXJKWAP-NSHDSACASA-N 0 0 223.272 1.566 10 0 BDAERN CC(C)[C@@H](C)NC(=O)NC[C@H](N)C(F)(F)F ZINC000669380325 537986921 /nfs/dbraw/zinc/98/69/21/537986921.db2.gz LGURMGOFLDVKAV-RQJHMYQMSA-N 0 0 241.257 1.220 10 0 BDAERN C[C@@H]1CCCN(Cc2nc(CO)cs2)C1 ZINC000669380267 537987146 /nfs/dbraw/zinc/98/71/46/537987146.db2.gz WHSFWGFEOSNJDG-SECBINFHSA-N 0 0 226.345 1.867 10 0 BDAERN OCCC[C@@H]1Cc2ccccc2CC12OCCO2 ZINC000038977646 347174226 /nfs/dbraw/zinc/17/42/26/347174226.db2.gz HADAEVNPLNHJJD-CQSZACIVSA-N 0 0 248.322 1.917 10 0 BDAERN COC(=O)c1cc(S(C)(=O)=O)c(C)cc1C ZINC000039020571 347175116 /nfs/dbraw/zinc/17/51/16/347175116.db2.gz WDHSPEJIDYSKIC-UHFFFAOYSA-N 0 0 242.296 1.494 10 0 BDAERN COC(=O)c1cc2nc[nH]c2cc1C(=O)OC ZINC000039120867 347179574 /nfs/dbraw/zinc/17/95/74/347179574.db2.gz QKGGTLNGFDMXLY-UHFFFAOYSA-N 0 0 234.211 1.136 10 0 BDAERN C[C@H](O)c1ccc(Cn2cccn2)cc1 ZINC000059834948 347230633 /nfs/dbraw/zinc/23/06/33/347230633.db2.gz BQZADJRZCOWZTD-JTQLQIEISA-N 0 0 202.257 1.985 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)NCC(F)(F)C(F)F)O1 ZINC000191368132 347350960 /nfs/dbraw/zinc/35/09/60/347350960.db2.gz LLIUEFNJGNRHGM-WDSKDSINSA-N 0 0 243.200 1.571 10 0 BDAERN O=C([O-])[C@H](F)[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000227922046 347356255 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0 238.287 1.136 10 0 BDAERN C[C@]1(CNC(=O)NCC(F)(F)F)CCCO1 ZINC000130023064 191008911 /nfs/dbraw/zinc/00/89/11/191008911.db2.gz MUKHVOGVETVNKI-MRVPVSSYSA-N 0 0 240.225 1.417 10 0 BDAERN CN(C)C(=O)NCCC[C@H]1CCCC[C@H]1O ZINC000129637575 191009306 /nfs/dbraw/zinc/00/93/06/191009306.db2.gz WTUGXZFRUILLQF-GHMZBOCLSA-N 0 0 228.336 1.589 10 0 BDAERN Cc1nc(N2CCCC2)ncc1-c1cc[nH]n1 ZINC000072417014 180001341 /nfs/dbraw/zinc/00/13/41/180001341.db2.gz HRKKEXLDLODQGE-UHFFFAOYSA-N 0 0 229.287 1.775 10 0 BDAERN Cc1nc(N2CCCN2)ccc1Br ZINC000306856689 180002031 /nfs/dbraw/zinc/00/20/31/180002031.db2.gz YHNPESXXJUZLQN-UHFFFAOYSA-N 0 0 242.120 1.867 10 0 BDAERN Cc1nc(NC[C@H]2CN(C)CCO2)sc1C ZINC000082160324 180019855 /nfs/dbraw/zinc/01/98/55/180019855.db2.gz DHAXXCAZDUGAPO-JTQLQIEISA-N 0 0 241.360 1.502 10 0 BDAERN Cc1cnc(C)c2nc(Br)nn21 ZINC000218491771 350095081 /nfs/dbraw/zinc/09/50/81/350095081.db2.gz WRZFHPPZKNFNLC-UHFFFAOYSA-N 0 0 227.065 1.504 10 0 BDAERN Cc1nc([C@@]2(N)CCOc3ccccc32)no1 ZINC000036762317 180047699 /nfs/dbraw/zinc/04/76/99/180047699.db2.gz QTLKMUYRNABRRP-GFCCVEGCSA-N 0 0 231.255 1.363 10 0 BDAERN Cc1nc([C@H](C)Nc2cnccn2)cs1 ZINC000336750436 180049840 /nfs/dbraw/zinc/04/98/40/180049840.db2.gz FUWUVLJGZUHLGF-ZETCQYMHSA-N 0 0 220.301 1.837 10 0 BDAERN Cc1nc2c([nH]c(=O)cc2C(F)(F)Cl)n1C ZINC000217013543 180064325 /nfs/dbraw/zinc/06/43/25/180064325.db2.gz HDFWHBXICBQVOV-UHFFFAOYSA-N 0 0 247.632 1.858 10 0 BDAERN C[C@@H]1CCC[C@H]([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])C1 ZINC000251769693 538057161 /nfs/dbraw/zinc/05/71/61/538057161.db2.gz KPBBMOZZBUNZBD-YTWAJWBKSA-N 0 0 211.305 1.733 10 0 BDAERN Nc1cc(C2CC2)nn1C[C@@H]1CCCO1 ZINC000409437065 350137679 /nfs/dbraw/zinc/13/76/79/350137679.db2.gz DDJQJSPBJFQEPF-VIFPVBQESA-N 0 0 207.277 1.522 10 0 BDAERN Cc1ccc([C@@H](C)S(N)(=O)=O)s1 ZINC000050350239 538056620 /nfs/dbraw/zinc/05/66/20/538056620.db2.gz ORXDZOGYFRRMGF-ZCFIWIBFSA-N 0 0 205.304 1.406 10 0 BDAERN O=C([O-])[C@H]1Cc2c(Cl)ccc(F)c2C[NH2+]1 ZINC000725256224 538056985 /nfs/dbraw/zinc/05/69/85/538056985.db2.gz XSEQOYWLARPVON-SECBINFHSA-N 0 0 229.638 1.578 10 0 BDAERN C[C@@H]1CCC[C@H]([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])C1 ZINC000251769691 538057015 /nfs/dbraw/zinc/05/70/15/538057015.db2.gz KPBBMOZZBUNZBD-VPOLOUISSA-N 0 0 211.305 1.733 10 0 BDAERN Cc1nc2c(cnn2-c2cccc(F)c2)c(=O)[nH]1 ZINC000049668297 180069487 /nfs/dbraw/zinc/06/94/87/180069487.db2.gz QOJHXTJLWPRIFB-UHFFFAOYSA-N 0 0 244.229 1.556 10 0 BDAERN COCCOc1nc(C)c(Cl)cc1N ZINC000220037840 350157712 /nfs/dbraw/zinc/15/77/12/350157712.db2.gz MORLKRXDMVNYLO-UHFFFAOYSA-N 0 0 216.668 1.651 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccco1 ZINC000081588332 180111008 /nfs/dbraw/zinc/11/10/08/180111008.db2.gz XSGHCTYFZVNVHK-SECBINFHSA-N 0 0 246.270 1.444 10 0 BDAERN Cc1nc2ccccc2n1S(C)(=O)=O ZINC000000030383 180103735 /nfs/dbraw/zinc/10/37/35/180103735.db2.gz GTBYULAKEBOHTL-UHFFFAOYSA-N 0 0 210.258 1.152 10 0 BDAERN COc1ccc(N)cc1C(=O)Nc1cnoc1 ZINC000061685114 187439599 /nfs/dbraw/zinc/43/95/99/187439599.db2.gz OBZAFYOEJJALCM-UHFFFAOYSA-N 0 0 233.227 1.518 10 0 BDAERN Cc1ncc(C(=O)N2[C@H](C)COC[C@@H]2C)s1 ZINC000076358710 180128587 /nfs/dbraw/zinc/12/85/87/180128587.db2.gz HRNJAMDWMCLHDU-OCAPTIKFSA-N 0 0 240.328 1.701 10 0 BDAERN NNCc1c(F)ccc(F)c1Br ZINC000403229415 350170543 /nfs/dbraw/zinc/17/05/43/350170543.db2.gz LWNYGDNJAPCGAE-UHFFFAOYSA-N 0 0 237.047 1.691 10 0 BDAERN CCCCCCn1nnc(N)c1-c1ccnn1C ZINC000725257393 538063424 /nfs/dbraw/zinc/06/34/24/538063424.db2.gz NBOZYGRVWARLPG-UHFFFAOYSA-N 0 0 248.334 1.841 10 0 BDAERN O=C1CN[C@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000042789023 350178569 /nfs/dbraw/zinc/17/85/69/350178569.db2.gz WQAYIWFXBQDFIP-VIFPVBQESA-N 0 0 231.082 1.711 10 0 BDAERN Nc1ccc(N[C@@H]2CCCSC2)cn1 ZINC000220643606 350180653 /nfs/dbraw/zinc/18/06/53/350180653.db2.gz BOGCOUAYWZVMKC-SECBINFHSA-N 0 0 209.318 1.971 10 0 BDAERN Cc1nc[nH]c1CN[C@H](C)c1nnc2n1CCC2 ZINC000054796307 180121627 /nfs/dbraw/zinc/12/16/27/180121627.db2.gz KDTLQPLRENHLAN-SECBINFHSA-N 0 0 246.318 1.107 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)C1CCOCC1 ZINC000038095245 180164079 /nfs/dbraw/zinc/16/40/79/180164079.db2.gz RXTCQMLPMVLBBP-UHFFFAOYSA-N 0 0 249.314 1.223 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@H](C)OC[C@@H]1C ZINC000038095156 180164096 /nfs/dbraw/zinc/16/40/96/180164096.db2.gz WWAILCNZBIKOCB-IUCAKERBSA-N 0 0 249.314 1.222 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H]2C=CC[C@@]2(CO)C1 ZINC000104830589 191066141 /nfs/dbraw/zinc/06/61/41/191066141.db2.gz VOLHNHGGWXWOLT-GWCFXTLKSA-N 0 0 239.315 1.792 10 0 BDAERN Nc1cccn(COCc2ccccc2)c1=O ZINC000230079173 538068819 /nfs/dbraw/zinc/06/88/19/538068819.db2.gz NQCAFRUZGDSYMD-UHFFFAOYSA-N 0 0 230.267 1.605 10 0 BDAERN Cc1nc[nH]c1CNCc1ccnc(C)n1 ZINC000054796914 180190168 /nfs/dbraw/zinc/19/01/68/180190168.db2.gz MGDKSOJWVNGKON-UHFFFAOYSA-N 0 0 217.276 1.106 10 0 BDAERN Cc1nccc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000054935849 180205462 /nfs/dbraw/zinc/20/54/62/180205462.db2.gz PMEOZOYUNWRZEK-PSASIEDQSA-N 0 0 207.277 1.764 10 0 BDAERN Cc1ncc2cc(-c3cccnc3)c(N)nc2n1 ZINC000027303279 180178356 /nfs/dbraw/zinc/17/83/56/180178356.db2.gz XUGUBNJSCMWWEW-UHFFFAOYSA-N 0 0 237.266 1.977 10 0 BDAERN Cc1ncccc1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130647517 180211836 /nfs/dbraw/zinc/21/18/36/180211836.db2.gz CTQYTEMDKSMVSG-UWVGGRQHSA-N 0 0 234.299 1.639 10 0 BDAERN CN(C)c1ccc(-n2ccc(=O)c(O)c2)cc1 ZINC000222932708 350256454 /nfs/dbraw/zinc/25/64/54/350256454.db2.gz NSLCYZSXDOWWKY-UHFFFAOYSA-N 0 0 230.267 1.609 10 0 BDAERN CCNS(=O)(=O)CC(C)(C)C(C)(F)F ZINC000725259750 538080990 /nfs/dbraw/zinc/08/09/90/538080990.db2.gz HWABSYWBCOFIIL-UHFFFAOYSA-N 0 0 229.292 1.607 10 0 BDAERN CCOC(=O)CC(=O)[C@@H](C)C(=O)OC(C)(C)C ZINC000222895938 350255340 /nfs/dbraw/zinc/25/53/40/350255340.db2.gz YDSBATBXINPJIS-MRVPVSSYSA-N 0 0 244.287 1.487 10 0 BDAERN O=C1CCCCC[C@H]1[NH+]1CCC(O)CC1 ZINC000037660944 350283170 /nfs/dbraw/zinc/28/31/70/350283170.db2.gz PCZSFISMAXHVKP-LLVKDONJSA-N 0 0 211.305 1.345 10 0 BDAERN Cc1nccn1CCOc1ccccc1N ZINC000036671523 180262299 /nfs/dbraw/zinc/26/22/99/180262299.db2.gz KNPVGISBCIHSFO-UHFFFAOYSA-N 0 0 217.272 1.853 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1Cc1ncc[nH]1 ZINC000178755557 180265321 /nfs/dbraw/zinc/26/53/21/180265321.db2.gz HYKKWIQRHLJMQW-LBPRGKRZSA-N 0 0 245.330 1.579 10 0 BDAERN Cc1nccn1Cc1nc2sccc2c(N)n1 ZINC000050818397 180270320 /nfs/dbraw/zinc/27/03/20/180270320.db2.gz DWXINEJSOUOUKX-UHFFFAOYSA-N 0 0 245.311 1.827 10 0 BDAERN CC[C@H](NC(=O)[C@@H](C)COC)[C@@H]1CCCO1 ZINC000152153671 538089519 /nfs/dbraw/zinc/08/95/19/538089519.db2.gz CFGPUCGKLXLUBE-DCAQKATOSA-N 0 0 229.320 1.343 10 0 BDAERN C[C@@H](O)c1cn([C@H]2CCNc3ccccc32)nn1 ZINC000725263229 538089629 /nfs/dbraw/zinc/08/96/29/538089629.db2.gz XXAWIFQTNGDREC-RNCFNFMXSA-N 0 0 244.298 1.736 10 0 BDAERN Cc1ncn(-c2nccc3[nH]c(=O)ccc32)c1C ZINC000027550422 180285825 /nfs/dbraw/zinc/28/58/25/180285825.db2.gz YTSPRSHHNIYOOF-UHFFFAOYSA-N 0 0 240.266 1.726 10 0 BDAERN COC(=O)CC(=O)Cc1cc(F)ccc1F ZINC000039315191 350336855 /nfs/dbraw/zinc/33/68/55/350336855.db2.gz AEGPZKRGCWQLGN-UHFFFAOYSA-N 0 0 228.194 1.640 10 0 BDAERN Cc1ncsc1[C@@H](C)[NH2+][C@H](C)C(=O)[O-] ZINC000049358022 180326627 /nfs/dbraw/zinc/32/66/27/180326627.db2.gz HNJRUMSIPVUILV-RNFRBKRXSA-N 0 0 214.290 1.575 10 0 BDAERN C[C@H]1C[C@@H]1C(=O)Nc1nccnc1Cl ZINC000226019968 350396430 /nfs/dbraw/zinc/39/64/30/350396430.db2.gz ZROJGGOEGYDNGJ-WDSKDSINSA-N 0 0 211.652 1.725 10 0 BDAERN Cc1nn(C)c(C)c1NCc1ncc[nH]1 ZINC000049714690 180343403 /nfs/dbraw/zinc/34/34/03/180343403.db2.gz MWHPWJBSQFBKRN-UHFFFAOYSA-N 0 0 205.265 1.372 10 0 BDAERN Cc1nn(C)c(C)c1NCc1cccn1C ZINC000020520772 180343822 /nfs/dbraw/zinc/34/38/22/180343822.db2.gz BPQRCHBDFPSVQB-UHFFFAOYSA-N 0 0 218.304 1.988 10 0 BDAERN Cc1nn(C)c(N[C@H](C)[C@H]2CCCO2)c1N ZINC000036749418 180360199 /nfs/dbraw/zinc/36/01/99/180360199.db2.gz AXQVJGZZQDMDKB-VXNVDRBHSA-N 0 0 224.308 1.290 10 0 BDAERN Cc1nn(C)c(N(CCCO)C(C)C)c1C=O ZINC000042509995 180352763 /nfs/dbraw/zinc/35/27/63/180352763.db2.gz AJELYTHMYYEGNO-UHFFFAOYSA-N 0 0 239.319 1.138 10 0 BDAERN CCOC(=O)N1CCC(n2nccc2N)CC1 ZINC000725264855 538091934 /nfs/dbraw/zinc/09/19/34/538091934.db2.gz LWQFLAGQLVEBCX-UHFFFAOYSA-N 0 0 238.291 1.259 10 0 BDAERN Cc1nn(C)c(N2CCCSCC2)c1N ZINC000042443788 180354751 /nfs/dbraw/zinc/35/47/51/180354751.db2.gz GPIKRWHHDIEWFN-UHFFFAOYSA-N 0 0 226.349 1.254 10 0 BDAERN Cc1nn(C)c(N2CCc3sccc3C2)c1N ZINC000036748920 180357302 /nfs/dbraw/zinc/35/73/02/180357302.db2.gz WRHPGMAJUIJBOX-UHFFFAOYSA-N 0 0 248.355 1.935 10 0 BDAERN Cc1nn(C)c(NC2(CO)CCCC2)c1N ZINC000053045307 180358027 /nfs/dbraw/zinc/35/80/27/180358027.db2.gz JRNGLDQDIJMOIC-UHFFFAOYSA-N 0 0 224.308 1.028 10 0 BDAERN Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1C[C@@H]1C ZINC000075522927 180336916 /nfs/dbraw/zinc/33/69/16/180336916.db2.gz SKJXYIJXGGMHBG-QPUJVOFHSA-N 0 0 235.331 1.494 10 0 BDAERN Cc1nn(C)c(Sc2nccn2C)c1N ZINC000036749615 180361584 /nfs/dbraw/zinc/36/15/84/180361584.db2.gz VKBCMNMPZBRJHH-UHFFFAOYSA-N 0 0 223.305 1.195 10 0 BDAERN O=c1[nH]c2cc(-c3ccncc3)ccc2c(=O)o1 ZINC000079129204 350461500 /nfs/dbraw/zinc/46/15/00/350461500.db2.gz FRMUNFUPXUIGMJ-UHFFFAOYSA-N 0 0 240.218 1.543 10 0 BDAERN COC(=O)CCC(=O)c1ccc(O)cc1 ZINC000034128122 350463280 /nfs/dbraw/zinc/46/32/80/350463280.db2.gz PVDDSSCYJCLGOD-UHFFFAOYSA-N 0 0 208.213 1.528 10 0 BDAERN COCCCNc1nc(N)cc(Cl)n1 ZINC000034113581 350463781 /nfs/dbraw/zinc/46/37/81/350463781.db2.gz XZINBPKGPPOKLX-UHFFFAOYSA-N 0 0 216.672 1.161 10 0 BDAERN CCOP(=O)(CC[C@H]([NH3+])C(=O)[O-])OCC ZINC000034017512 350467517 /nfs/dbraw/zinc/46/75/17/350467517.db2.gz GSFTXLYPUHBABL-ZETCQYMHSA-N 0 0 239.208 1.055 10 0 BDAERN Nc1ccc(N2CCC3(COC3)CC2)nc1 ZINC000409424800 350475817 /nfs/dbraw/zinc/47/58/17/350475817.db2.gz DFVWQMXWDMYKTB-UHFFFAOYSA-N 0 0 219.288 1.281 10 0 BDAERN Cc1nn(C)cc1[C@H](C)NC(=O)N[C@H]1C[C@@H]1C ZINC000170806071 180380462 /nfs/dbraw/zinc/38/04/62/180380462.db2.gz ZVYZCJMQTZDHHN-LAEOZQHASA-N 0 0 236.319 1.497 10 0 BDAERN CCOC(=O)c1nn(C)c(N)c1CC1CCC1 ZINC000725265386 538093158 /nfs/dbraw/zinc/09/31/58/538093158.db2.gz URJDKINEIHWQAY-UHFFFAOYSA-N 0 0 237.303 1.522 10 0 BDAERN Cc1nn([C@H]2CCCC[C@@H]2O)c(N)c1Cl ZINC000054599870 180393368 /nfs/dbraw/zinc/39/33/68/180393368.db2.gz BYCQHYGGYLFDGX-YUMQZZPRSA-N 0 0 229.711 1.903 10 0 BDAERN Cc1nn([C@H]2CCCC[C@@H]2O)c(N)c1C ZINC000054600242 180393420 /nfs/dbraw/zinc/39/34/20/180393420.db2.gz FOWZWYRQYLONDC-UWVGGRQHSA-N 0 0 209.293 1.558 10 0 BDAERN Cc1nnc(-c2ccc(C=O)s2)n1C ZINC000075878561 180394666 /nfs/dbraw/zinc/39/46/66/180394666.db2.gz FMWYGWRBBUOZMK-UHFFFAOYSA-N 0 0 207.258 1.665 10 0 BDAERN C[C@H]1SCCS[C@H]1c1nc(CO)c[nH]1 ZINC000228186471 350531924 /nfs/dbraw/zinc/53/19/24/350531924.db2.gz VFCFDJQKJYBYAY-HTRCEHHLSA-N 0 0 230.358 1.812 10 0 BDAERN CCN1C(=S)N=NC1[C@H]1CCSC1 ZINC000228198659 350532659 /nfs/dbraw/zinc/53/26/59/350532659.db2.gz WVWBIHPPEKHUSC-LURJTMIESA-N 0 0 215.347 1.807 10 0 BDAERN CC(C)CN1C(=S)N=NC1C(C)(C)O ZINC000228212399 350533753 /nfs/dbraw/zinc/53/37/53/350533753.db2.gz 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/nfs/dbraw/zinc/10/08/63/538100863.db2.gz SEASBVHPZJCCTL-MBNYWOFBSA-N 0 0 233.311 1.729 10 0 BDAERN COc1cccc2c1N[C@@H](C(F)(F)F)[C@@H](O)C2 ZINC000725268459 538100837 /nfs/dbraw/zinc/10/08/37/538100837.db2.gz RLEDGGRSXHZRBR-OIBJUYFYSA-N 0 0 247.216 1.955 10 0 BDAERN CCOC1CC(O)(c2cc(C)ns2)C1 ZINC000307244970 351752337 /nfs/dbraw/zinc/75/23/37/351752337.db2.gz LWUVHNFMVDDWPQ-UHFFFAOYSA-N 0 0 213.302 1.838 10 0 BDAERN O=C1CCN(c2ccsc2Cl)C1=O ZINC000307241015 351746459 /nfs/dbraw/zinc/74/64/59/351746459.db2.gz QWZWWZAIWOHKCA-UHFFFAOYSA-N 0 0 215.661 1.707 10 0 BDAERN CS[C@H]1CCCN(c2cc(F)ncn2)C1 ZINC000307242805 351747986 /nfs/dbraw/zinc/74/79/86/351747986.db2.gz JOXDHFRTKJHVLY-QMMMGPOBSA-N 0 0 227.308 1.948 10 0 BDAERN C[C@H](CC(C)(C)O)Nc1ncc(N)s1 ZINC000307242801 351748063 /nfs/dbraw/zinc/74/80/63/351748063.db2.gz JOOWAWQEFIQSLA-ZCFIWIBFSA-N 0 0 215.322 1.687 10 0 BDAERN C[C@@H]1C[C@H](Nc2cc(N)ns2)[C@@H](C)O1 ZINC000307244156 351748777 /nfs/dbraw/zinc/74/87/77/351748777.db2.gz 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10 0 BDAERN CC(=O)CCC(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000337580742 187498667 /nfs/dbraw/zinc/49/86/67/187498667.db2.gz BGFYRKDDMICWLZ-ZSBIGDGJSA-N 0 0 241.331 1.675 10 0 BDAERN CC1(Nc2cc(Br)nc(N)n2)CC1 ZINC000307251830 351772000 /nfs/dbraw/zinc/77/20/00/351772000.db2.gz OVVYNBNSNNFBQB-UHFFFAOYSA-N 0 0 243.108 1.786 10 0 BDAERN Cn1cc(C[C@@H](O)c2ccc(F)cc2F)cn1 ZINC000062774017 180653656 /nfs/dbraw/zinc/65/36/56/180653656.db2.gz QDJJTMLGFRXUHI-GFCCVEGCSA-N 0 0 238.237 1.974 10 0 BDAERN CC(C)CC[C@@H]([NH3+])C(=O)N[C@H]1CCCOC1 ZINC000637982714 351858864 /nfs/dbraw/zinc/85/88/64/351858864.db2.gz WICAZIRCOKPCDD-WDEREUQCSA-N 0 0 228.336 1.045 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@@H](O)[C@H]2C1 ZINC000253534035 187506175 /nfs/dbraw/zinc/50/61/75/187506175.db2.gz XRWISLYKXYAQOS-LPEHRKFASA-N 0 0 225.288 1.400 10 0 BDAERN CC[S@@](=O)Nc1nccnc1Cl ZINC000307304521 351931944 /nfs/dbraw/zinc/93/19/44/351931944.db2.gz CDETUBJRXZDRJV-GFCCVEGCSA-N 0 0 205.670 1.226 10 0 BDAERN 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Nc1ccc(F)c(C(=O)NC[C@H]2CCCO2)c1 ZINC000035651262 181710437 /nfs/dbraw/zinc/71/04/37/181710437.db2.gz XXKQPZXTGTYBRE-SECBINFHSA-N 0 0 238.262 1.317 10 0 BDAERN Nc1ccc(O[C@@H]2CCOC2)c2ncccc12 ZINC000070071429 181722899 /nfs/dbraw/zinc/72/28/99/181722899.db2.gz YXHFCRJGVKGOLM-SECBINFHSA-N 0 0 230.267 1.985 10 0 BDAERN Nc1ccc(S(=O)(=O)c2ccccc2)cn1 ZINC000039223128 181724470 /nfs/dbraw/zinc/72/44/70/181724470.db2.gz CHGPGGVRNQQHKG-UHFFFAOYSA-N 0 0 234.280 1.497 10 0 BDAERN Nc1ccc(Sc2nnc3ccccn32)cn1 ZINC000061405490 181724743 /nfs/dbraw/zinc/72/47/43/181724743.db2.gz IJMMSIPYQPOMRU-UHFFFAOYSA-N 0 0 243.295 1.858 10 0 BDAERN Nc1ccsc1C(=O)Nc1cc[nH]n1 ZINC000042413733 181766792 /nfs/dbraw/zinc/76/67/92/181766792.db2.gz TVQAKWFNRIMORU-UHFFFAOYSA-N 0 0 208.246 1.306 10 0 BDAERN Nc1cnccc1Sc1cnccn1 ZINC000050472099 181770830 /nfs/dbraw/zinc/77/08/30/181770830.db2.gz YFEGQFYDBBWVHZ-UHFFFAOYSA-N 0 0 204.258 1.605 10 0 BDAERN C[C@H]1C[C@@H]1C(=O)Nc1ccnc(Cl)n1 ZINC000161785025 371563585 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/nfs/dbraw/zinc/81/25/67/181812567.db2.gz WVIVFMUIFDEGFF-UHFFFAOYSA-N 0 0 211.997 1.623 10 0 BDAERN Nc1nncc(C23CC4CC(CC(C4)C2)C3)n1 ZINC000036722129 181815414 /nfs/dbraw/zinc/81/54/14/181815414.db2.gz BXGGCPDJTZHNGR-UHFFFAOYSA-N 0 0 230.315 1.922 10 0 BDAERN C[C@@H](N1C(=S)N=NC1N)C(C)(C)C ZINC000162917186 371884840 /nfs/dbraw/zinc/88/48/40/371884840.db2.gz QILRFKSXGAXETG-RXMQYKEDSA-N 0 0 200.311 1.756 10 0 BDAERN Nn1c(CC2CCCCC2)n[nH]c1=S ZINC000034972137 181821591 /nfs/dbraw/zinc/82/15/91/181821591.db2.gz DYECLVPEMRDAGY-UHFFFAOYSA-N 0 0 212.322 1.777 10 0 BDAERN O=S1(=O)CC[C@H](c2nc(Cl)ns2)C1 ZINC000230112601 371852571 /nfs/dbraw/zinc/85/25/71/371852571.db2.gz OYHPYXWCCSKWTO-BYPYZUCNSA-N 0 0 238.721 1.094 10 0 BDAERN COCCc1nc(Br)ns1 ZINC000230110086 371852916 /nfs/dbraw/zinc/85/29/16/371852916.db2.gz KCBHZZKMHMFWBV-UHFFFAOYSA-N 0 0 223.095 1.490 10 0 BDAERN Clc1nccc(NCc2cc[nH]n2)n1 ZINC000230146596 371860276 /nfs/dbraw/zinc/86/02/76/371860276.db2.gz YJQLTTDXOZFVCU-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/91/29/15/371912915.db2.gz AMCURGCYLQQWHV-UHFFFAOYSA-N 0 0 208.196 1.524 10 0 BDAERN Cn1nccc1CNc1ccnc(F)c1 ZINC000227643951 371913065 /nfs/dbraw/zinc/91/30/65/371913065.db2.gz BYNURPQFRQAWCU-UHFFFAOYSA-N 0 0 206.224 1.566 10 0 BDAERN CNC(=O)CNc1cccc(Cl)c1N ZINC000163047271 371919816 /nfs/dbraw/zinc/91/98/16/371919816.db2.gz MFZOAPBWSPTUQY-UHFFFAOYSA-N 0 0 213.668 1.080 10 0 BDAERN O=C(NC1CC=CC1)c1nnc(Cl)s1 ZINC000132776500 371919860 /nfs/dbraw/zinc/91/98/60/371919860.db2.gz HFSXKALKBNJGTI-UHFFFAOYSA-N 0 0 229.692 1.640 10 0 BDAERN CNc1cc(Sc2nc[nH]n2)ccn1 ZINC000227673424 371920541 /nfs/dbraw/zinc/92/05/41/371920541.db2.gz CVHXIMHPSZFCLQ-UHFFFAOYSA-N 0 0 207.262 1.393 10 0 BDAERN CC(C)(CO)Nc1ccnc(Cl)c1 ZINC000227685933 371921700 /nfs/dbraw/zinc/92/17/00/371921700.db2.gz NRNQHXGCRVKAPH-UHFFFAOYSA-N 0 0 200.669 1.918 10 0 BDAERN CCNC(=S)N[C@@H]1CCC[C@@H]1SC ZINC000227860725 371949277 /nfs/dbraw/zinc/94/92/77/371949277.db2.gz DYALRLPMQGYXHX-SFYZADRCSA-N 0 0 218.391 1.755 10 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BDAERN [O-]c1ccc[n+](C[C@H](O)c2ccccc2)c1 ZINC000005489301 183286607 /nfs/dbraw/zinc/28/66/07/183286607.db2.gz URELFVSYKJBVEL-ZDUSSCGKSA-O 0 0 216.260 1.413 10 0 BDAERN S=C([S-])NCC[NH+]1CCCCC1 ZINC000038416839 183312534 /nfs/dbraw/zinc/31/25/34/183312534.db2.gz FEIYUKANUBTVGA-UHFFFAOYSA-N 0 0 204.364 1.277 10 0 BDAERN c1cc2c(c(CNCc3ccncn3)c1)OCO2 ZINC000054789753 183352618 /nfs/dbraw/zinc/35/26/18/183352618.db2.gz LLNPZGLMMPDHNR-UHFFFAOYSA-N 0 0 243.266 1.495 10 0 BDAERN CCCNC(=O)CN(C)c1ccccc1C=O ZINC000042518572 169219845 /nfs/dbraw/zinc/21/98/45/169219845.db2.gz LCDKYVVFPLMMNV-UHFFFAOYSA-N 0 0 234.299 1.462 10 0 BDAERN CCCNC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081528577 169239286 /nfs/dbraw/zinc/23/92/86/169239286.db2.gz JXLKHJKTCNQKLA-VIFPVBQESA-N 0 0 237.307 1.131 10 0 BDAERN CCCNC(=O)[C@H](C)Nc1nc2ccccc2[nH]1 ZINC000049217913 169247299 /nfs/dbraw/zinc/24/72/99/169247299.db2.gz UWFWWXHZFDNVGM-VIFPVBQESA-N 0 0 246.314 1.890 10 0 BDAERN CCCNC(=O)c1ccn(-c2cccc(N)c2)n1 ZINC000035427955 169252639 /nfs/dbraw/zinc/25/26/39/169252639.db2.gz AYKFAUPNKLEUJW-UHFFFAOYSA-N 0 0 244.298 1.594 10 0 BDAERN CCC[NH2+][C@H](CCOC[C@@H]1CCCO1)C(=O)[O-] ZINC000062543412 169289448 /nfs/dbraw/zinc/28/94/48/169289448.db2.gz ATGRZLMBVTWDQM-WDEREUQCSA-N 0 0 245.319 1.025 10 0 BDAERN CCCN[C@@H](c1ncc[nH]1)c1ccccn1 ZINC000278215730 169290404 /nfs/dbraw/zinc/29/04/04/169290404.db2.gz IHLLBHFCYUNYEE-LLVKDONJSA-N 0 0 216.288 1.894 10 0 BDAERN CCCNS(=O)(=O)c1ccc(F)c(N)c1 ZINC000011801216 169272377 /nfs/dbraw/zinc/27/23/77/169272377.db2.gz HCLKTDATRBYJKP-UHFFFAOYSA-N 0 0 232.280 1.096 10 0 BDAERN CCCOCCOC(=O)[C@@H]1Cc2ccccc2N1 ZINC000104247261 169309218 /nfs/dbraw/zinc/30/92/18/169309218.db2.gz KCNRLKBFPKFTRT-ZDUSSCGKSA-N 0 0 249.310 1.993 10 0 BDAERN CCCOCCOC[C@](C)([NH2+]C(C)C)C(=O)[O-] ZINC000104248722 169309908 /nfs/dbraw/zinc/30/99/08/169309908.db2.gz FCAUVFSKOUYHBP-LBPRGKRZSA-N 0 0 247.335 1.271 10 0 BDAERN CCC[NH2+][C@](C)(CCO[C@@H]1CCOC1)C(=O)[O-] ZINC000104115904 169293645 /nfs/dbraw/zinc/29/36/45/169293645.db2.gz FZHQPAZVGSLDKQ-ZYHUDNBSSA-N 0 0 245.319 1.025 10 0 BDAERN CCCOc1ccc(C(=O)NCCCO)cc1 ZINC000035102410 169317066 /nfs/dbraw/zinc/31/70/66/169317066.db2.gz VBOHKQPINWZIRQ-UHFFFAOYSA-N 0 0 237.299 1.588 10 0 BDAERN CCCNc1cccc(-n2cnnn2)c1 ZINC000036958219 169294812 /nfs/dbraw/zinc/29/48/12/169294812.db2.gz HQEZQBHORCLFFX-UHFFFAOYSA-N 0 0 203.249 1.484 10 0 BDAERN CCCNc1ccnc(-c2ncccn2)n1 ZINC000050863953 169295782 /nfs/dbraw/zinc/29/57/82/169295782.db2.gz JRVFDYHCFNFRTO-UHFFFAOYSA-N 0 0 215.260 1.756 10 0 BDAERN CCCOc1nc(N[C@H](C)CO)ccc1N ZINC000035600366 169328334 /nfs/dbraw/zinc/32/83/34/169328334.db2.gz FPJQVYVGIVSEMU-MRVPVSSYSA-N 0 0 225.292 1.245 10 0 BDAERN CCCOc1ncnc(NCC(C)C)c1N ZINC000082488398 169328565 /nfs/dbraw/zinc/32/85/65/169328565.db2.gz ZALXQRGKBQWXBE-UHFFFAOYSA-N 0 0 224.308 1.916 10 0 BDAERN CCCS(=O)(=O)N1C[C@H]2CCC[C@H]21 ZINC000307734664 169331894 /nfs/dbraw/zinc/33/18/94/169331894.db2.gz PDMYCYNDCRLLQS-RKDXNWHRSA-N 0 0 203.307 1.211 10 0 BDAERN CCCS(=O)(=O)c1ccc(C)cc1N ZINC000036964543 169334863 /nfs/dbraw/zinc/33/48/63/169334863.db2.gz BHWOPWONGQLHDU-UHFFFAOYSA-N 0 0 213.302 1.761 10 0 BDAERN CCCS(=O)(=O)c1ccc(CO)cc1 ZINC000083229675 169335247 /nfs/dbraw/zinc/33/52/47/169335247.db2.gz JPWJEWKKJZZHLF-UHFFFAOYSA-N 0 0 214.286 1.363 10 0 BDAERN CCCSCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000048369450 169336934 /nfs/dbraw/zinc/33/69/34/169336934.db2.gz RVXIQRLTIVNYKL-NXEZZACHSA-N 0 0 231.361 1.765 10 0 BDAERN CCC[C@@H](C)NC(=O)c1ccc(N)cc1N ZINC000040296346 169369143 /nfs/dbraw/zinc/36/91/43/169369143.db2.gz JQRCTUKMQHUOPE-MRVPVSSYSA-N 0 0 221.304 1.769 10 0 BDAERN c1cnc2[nH]c(=NO[C@@H]3CCCCO3)ccc2n1 ZINC000301245313 183487556 /nfs/dbraw/zinc/48/75/56/183487556.db2.gz PSVLYRDOHWBXEL-LLVKDONJSA-N 0 0 246.270 1.895 10 0 BDAERN c1nc(-c2noc([C@@H]3C[C@@]34CCOC4)n2)no1 ZINC000329625577 183526222 /nfs/dbraw/zinc/52/62/22/183526222.db2.gz VGEFSZDGNDBYMQ-QUBYGPBYSA-N 0 0 234.215 1.014 10 0 BDAERN 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CCOC(=O)Cc1cccc([N+](=O)[O-])c1N ZINC000393811153 384188601 /nfs/dbraw/zinc/18/86/01/384188601.db2.gz HTIWXIWIJNWXLO-UHFFFAOYSA-N 0 0 224.216 1.283 10 0 BDAERN CCN(CCO)CC(=O)c1ccc2c(c1)CCN2 ZINC000041619712 384194908 /nfs/dbraw/zinc/19/49/08/384194908.db2.gz WFARCJJLMSVZMN-UHFFFAOYSA-N 0 0 248.326 1.152 10 0 BDAERN CNc1ncnc(N(C)C)c1Br ZINC000234514916 384196574 /nfs/dbraw/zinc/19/65/74/384196574.db2.gz ASWNAKIMUPUWDW-UHFFFAOYSA-N 0 0 231.097 1.347 10 0 BDAERN C[C@@H](Nc1ncc(F)cn1)[C@@H]1CCCO1 ZINC000158598644 384264065 /nfs/dbraw/zinc/26/40/65/384264065.db2.gz ZQYYYEYMLCGUGQ-APPZFPTMSA-N 0 0 211.240 1.595 10 0 BDAERN [NH3+][C@H](C(=O)[O-])c1c[nH]c2c1cccc2Cl ZINC000074010726 384270631 /nfs/dbraw/zinc/27/06/31/384270631.db2.gz CQXOUPUXXCBLME-QMMMGPOBSA-N 0 0 224.647 1.906 10 0 BDAERN CC[N@@H+]1CCC[C@H](Nc2nnc(C)s2)C1 ZINC000083583976 384314762 /nfs/dbraw/zinc/31/47/62/384314762.db2.gz JWYKPMXOIMOGGJ-VIFPVBQESA-N 0 0 226.349 1.743 10 0 BDAERN CC[C@H](Nc1ccc(C(N)=O)nn1)C(C)C 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ZINC000648194130 384811659 /nfs/dbraw/zinc/81/16/59/384811659.db2.gz UHANBBMZKIRVIW-KHQFGBGNSA-N 0 0 236.306 1.767 10 0 BDAERN Cc1cc(Br)ccc1[C@H]([NH3+])C(=O)[O-] ZINC000072196595 384812273 /nfs/dbraw/zinc/81/22/73/384812273.db2.gz OBQFONXRDQHWCL-QMMMGPOBSA-N 0 0 244.088 1.842 10 0 BDAERN C[C@@H](C(=O)N1CC[C@H]([NH+](C)C)C1)c1cccnc1 ZINC000174584847 384814722 /nfs/dbraw/zinc/81/47/22/384814722.db2.gz XEKADFQVYTXOOZ-YPMHNXCESA-N 0 0 247.342 1.348 10 0 BDAERN CC(C)OCc1nc(Br)no1 ZINC000156785319 384876812 /nfs/dbraw/zinc/87/68/12/384876812.db2.gz LLTHOJVYHJQAQZ-UHFFFAOYSA-N 0 0 221.054 1.757 10 0 BDAERN CCOc1cc(N[C@@](C)(CC)CCO)ncn1 ZINC000127248919 384877345 /nfs/dbraw/zinc/87/73/45/384877345.db2.gz NBRYISKUYGFJAS-LBPRGKRZSA-N 0 0 239.319 1.838 10 0 BDAERN Cc1cnn(CCNC(=O)[C@@H]2C[C@@]2(C)C(C)C)c1 ZINC000186438753 384842623 /nfs/dbraw/zinc/84/26/23/384842623.db2.gz WGSMZLOXDMGACK-JSGCOSHPSA-N 0 0 249.358 1.990 10 0 BDAERN C[C@H]1C[C@@H]1c1nc(Br)no1 ZINC000156579911 384889119 /nfs/dbraw/zinc/88/91/19/384889119.db2.gz NVMHUSUCNYDFAU-IMJSIDKUSA-N 0 0 203.039 1.956 10 0 BDAERN O=Cc1cnc2c(Br)cccn12 ZINC000084423477 384865162 /nfs/dbraw/zinc/86/51/62/384865162.db2.gz UPVVPSKLFGVMEI-UHFFFAOYSA-N 0 0 225.045 1.909 10 0 BDAERN CC[C@@H](NC(=O)N1CC(=O)N(CC)C1)C(C)C ZINC000408341099 384950098 /nfs/dbraw/zinc/95/00/98/384950098.db2.gz YIZNUTHTIUIFAI-SNVBAGLBSA-N 0 0 241.335 1.252 10 0 BDAERN CCOC(=O)Cc1cc(F)cc(N)c1C ZINC000575725260 384911115 /nfs/dbraw/zinc/91/11/15/384911115.db2.gz VXASCHQWKCTATQ-UHFFFAOYSA-N 0 0 211.236 1.822 10 0 BDAERN Cc1c(O)c(N)ccc1I ZINC000575728379 384917760 /nfs/dbraw/zinc/91/77/60/384917760.db2.gz OACOYXNXJCRWAI-UHFFFAOYSA-N 0 0 249.051 1.887 10 0 BDAERN COC(=O)c1ccc(F)c(N)c1OC(F)F ZINC000575730295 384923277 /nfs/dbraw/zinc/92/32/77/384923277.db2.gz PQGDOSKCDCWKKC-UHFFFAOYSA-N 0 0 235.161 1.796 10 0 BDAERN CCc1nnc(CN(C)[C@H](C)C2(C)CC2)n1C ZINC000177239429 384928022 /nfs/dbraw/zinc/92/80/22/384928022.db2.gz FAOTYSRHAJBQBH-SNVBAGLBSA-N 0 0 236.363 1.998 10 0 BDAERN O=Cc1cn(-c2ccc(F)c(Cl)c2)nn1 ZINC000085272265 384930262 /nfs/dbraw/zinc/93/02/62/384930262.db2.gz PUVYYKRBWGZANM-UHFFFAOYSA-N 0 0 225.610 1.872 10 0 BDAERN C[C@@H]1OCC[C@@H]1Nc1nccc(N(C)C)n1 ZINC000301874378 384934886 /nfs/dbraw/zinc/93/48/86/384934886.db2.gz GIFKVYFSZYGXPN-IUCAKERBSA-N 0 0 222.292 1.132 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1ccncc1Cl ZINC000085704419 384960075 /nfs/dbraw/zinc/96/00/75/384960075.db2.gz ZANIKOZCFPUHKP-MUWHJKNJSA-N 0 0 210.664 1.873 10 0 BDAERN N#Cc1cc(F)c(C(N)=O)c(C(F)(F)F)c1 ZINC000575646990 384976071 /nfs/dbraw/zinc/97/60/71/384976071.db2.gz KXNVCKQBZUSCQX-UHFFFAOYSA-N 0 0 232.136 1.815 10 0 BDAERN Cc1n[nH]c(C)c1NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000087917314 384985470 /nfs/dbraw/zinc/98/54/70/384985470.db2.gz GLGJUHHQLUFNSL-RCOVLWMOSA-N 0 0 223.276 1.533 10 0 BDAERN Cc1cc(N)n(S(=O)(=O)c2cccs2)n1 ZINC000058377995 384999240 /nfs/dbraw/zinc/99/92/40/384999240.db2.gz XYJTWIPNRHPBSO-UHFFFAOYSA-N 0 0 243.313 1.072 10 0 BDAERN O[C@H]1CCCC[C@H]1[NH2+]Cc1ccns1 ZINC000404442116 385007044 /nfs/dbraw/zinc/00/70/44/385007044.db2.gz XRFUJZFFJYEHQC-ZJUUUORDSA-N 0 0 212.318 1.536 10 0 BDAERN COC(C)(C)CNc1cc(C)c(C)nn1 ZINC000302819777 385007881 /nfs/dbraw/zinc/00/78/81/385007881.db2.gz OPVIFCRDJNGCGL-UHFFFAOYSA-N 0 0 209.293 1.930 10 0 BDAERN c1cc(CCCNc2ncccn2)n[nH]1 ZINC000302754012 385016949 /nfs/dbraw/zinc/01/69/49/385016949.db2.gz HXTLACMVOXPTRZ-UHFFFAOYSA-N 0 0 203.249 1.244 10 0 BDAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1ccncc1C ZINC000107293633 384961387 /nfs/dbraw/zinc/96/13/87/384961387.db2.gz MPZQYAAEVKSGBD-IUCAKERBSA-N 0 0 234.255 1.138 10 0 BDAERN Nc1ccc(OCc2ccccc2)nc1N ZINC000086830133 385050596 /nfs/dbraw/zinc/05/05/96/385050596.db2.gz MOJLRMBKLOEZFR-UHFFFAOYSA-N 0 0 215.256 1.825 10 0 BDAERN O=C([C@H]1CNC(=O)C1)N1CCCC12CCCC2 ZINC000310445384 385067918 /nfs/dbraw/zinc/06/79/18/385067918.db2.gz UERSRRIHDSXCPM-SNVBAGLBSA-N 0 0 236.315 1.058 10 0 BDAERN C[C@@H](NC(=O)C=C1CCC1)[C@H]1CCCO1 ZINC000087103289 385075434 /nfs/dbraw/zinc/07/54/34/385075434.db2.gz ROMJVJGYGRYETF-MWLCHTKSSA-N 0 0 209.289 1.780 10 0 BDAERN O[C@]12CCCC[C@@H]1CN(c1cnccn1)CC2 ZINC000128330425 385025711 /nfs/dbraw/zinc/02/57/11/385025711.db2.gz DCCUOBILNPOUNT-YPMHNXCESA-N 0 0 233.315 1.608 10 0 BDAERN O=c1[nH]cccc1-c1n[nH]c(-c2ccncc2)n1 ZINC000058827437 385027372 /nfs/dbraw/zinc/02/73/72/385027372.db2.gz VATDHWDLRSZDCC-UHFFFAOYSA-N 0 0 239.238 1.222 10 0 BDAERN COC(=O)c1c[nH]c(=O)nc1-c1ccccc1 ZINC000058827081 385029000 /nfs/dbraw/zinc/02/90/00/385029000.db2.gz BJEWTCAQOSCMCQ-UHFFFAOYSA-N 0 0 230.223 1.224 10 0 BDAERN Nc1cccc(Oc2ccnc(N)n2)c1 ZINC000058825633 385029163 /nfs/dbraw/zinc/02/91/63/385029163.db2.gz KRNUPDAHBUCJPK-UHFFFAOYSA-N 0 0 202.217 1.433 10 0 BDAERN Cc1nocc1C(=O)N1CCC[C@@H]1CCCO ZINC000402626176 385044246 /nfs/dbraw/zinc/04/42/46/385044246.db2.gz CSJXHXKTFBHONR-SNVBAGLBSA-N 0 0 238.287 1.360 10 0 BDAERN CC[C@H]1CCCN1S(=O)(=O)NC1CCCC1 ZINC000062275576 385118350 /nfs/dbraw/zinc/11/83/50/385118350.db2.gz 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239.344 1.903 10 0 BDAERN CC(=O)N1CC(c2nc([C@H]3CC3(C)C)no2)C1 ZINC000290206440 385235760 /nfs/dbraw/zinc/23/57/60/385235760.db2.gz VGLRGLMHVKKYJV-SECBINFHSA-N 0 0 235.287 1.529 10 0 BDAERN CC(=O)NC1CN(C(=O)/C(C)=C/C(C)(C)C)C1 ZINC000190502610 385244832 /nfs/dbraw/zinc/24/48/32/385244832.db2.gz AMHOGXUAIPITST-RMKNXTFCSA-N 0 0 238.331 1.326 10 0 BDAERN Cc1nnsc1C(=O)N1CCS[C@@H](C)C1 ZINC000190512297 385246306 /nfs/dbraw/zinc/24/63/06/385246306.db2.gz SEJSBMBOFPMYJV-LURJTMIESA-N 0 0 243.357 1.424 10 0 BDAERN C[C@H](O)CCNC(=O)N(C)C1CCCC1 ZINC000407974345 385252527 /nfs/dbraw/zinc/25/25/27/385252527.db2.gz DECXLTYBZKDLDF-VIFPVBQESA-N 0 0 214.309 1.341 10 0 BDAERN CC[C@H](O)Cc1nc(CC2CCC2)no1 ZINC000308887327 385253576 /nfs/dbraw/zinc/25/35/76/385253576.db2.gz QCXQCUDYMRCPJZ-VIFPVBQESA-N 0 0 210.277 1.726 10 0 BDAERN C[C@@H](CCO)NC(=O)N(C)C1CCCC1 ZINC000407974475 385255261 /nfs/dbraw/zinc/25/52/61/385255261.db2.gz BIKPQXIINVYXOZ-VIFPVBQESA-N 0 0 214.309 1.341 10 0 BDAERN COC(=O)[C@]1(C)CCCN1Cc1cccc(O)c1 ZINC000189988416 385203452 /nfs/dbraw/zinc/20/34/52/385203452.db2.gz RVLPIGGACAIMPF-AWEZNQCLSA-N 0 0 249.310 1.920 10 0 BDAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1cccc(F)n1 ZINC000131306386 385323891 /nfs/dbraw/zinc/32/38/91/385323891.db2.gz MSUURNMDRFDIJQ-WPRPVWTQSA-N 0 0 238.262 1.112 10 0 BDAERN Cc1ncc(CN2CC(n3cccn3)C2)cn1 ZINC000585570180 385310626 /nfs/dbraw/zinc/31/06/26/385310626.db2.gz JEFUKFCTEWUKBN-UHFFFAOYSA-N 0 0 229.287 1.038 10 0 BDAERN CCOc1ccc(-n2cc(CO)nn2)cc1 ZINC000052221171 385319720 /nfs/dbraw/zinc/31/97/20/385319720.db2.gz PHWYKZDANVBVKB-UHFFFAOYSA-N 0 0 219.244 1.158 10 0 BDAERN O=C(CC(F)(F)F)N[C@@H]1CCCn2ncnc21 ZINC000177552810 385258879 /nfs/dbraw/zinc/25/88/79/385258879.db2.gz CZAHJRPNGUGAQN-ZCFIWIBFSA-N 0 0 248.208 1.182 10 0 BDAERN CN1C(=O)CCCC[C@@H]1C(=O)N1CCCC1 ZINC000257178424 385261037 /nfs/dbraw/zinc/26/10/37/385261037.db2.gz GFRGOJMFUJUIAI-SNVBAGLBSA-N 0 0 224.304 1.010 10 0 BDAERN CC(C)CCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177585984 385263005 /nfs/dbraw/zinc/26/30/05/385263005.db2.gz YUZJUOXOFGNYOF-JTQLQIEISA-N 0 0 236.319 1.665 10 0 BDAERN C[C@@H](NC(=O)Nc1cnns1)[C@@H]1CCCO1 ZINC000190791872 385264165 /nfs/dbraw/zinc/26/41/65/385264165.db2.gz ALXUBNWNASRALT-RQJHMYQMSA-N 0 0 242.304 1.227 10 0 BDAERN C[C@@H]1CCC[C@@H]1NC(=O)NC[C@@H](O)C(C)(C)C ZINC000407975755 385267976 /nfs/dbraw/zinc/26/79/76/385267976.db2.gz RDUXAVOABKXWPW-OUAUKWLOSA-N 0 0 242.363 1.881 10 0 BDAERN Cc1nc(CC2CCN(C(=O)C3CC3)CC2)n[nH]1 ZINC000257179132 385269106 /nfs/dbraw/zinc/26/91/06/385269106.db2.gz HYZVEBOGCLDUQH-UHFFFAOYSA-N 0 0 248.330 1.304 10 0 BDAERN CNC(=O)[C@H](NC(=O)NCC(C)(C)C)C(C)C ZINC000178449676 385269772 /nfs/dbraw/zinc/26/97/72/385269772.db2.gz FIFTYTOGDHCOCK-SECBINFHSA-N 0 0 243.351 1.102 10 0 BDAERN C[C@H]1C[C@H]1Nc1ccccc1S(C)(=O)=O ZINC000052290964 385275686 /nfs/dbraw/zinc/27/56/86/385275686.db2.gz PLFLUDHHGQQOQT-WCBMZHEXSA-N 0 0 225.313 1.910 10 0 BDAERN O=C([C@@H]1CC12CC2)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000425048466 385290716 /nfs/dbraw/zinc/29/07/16/385290716.db2.gz OCUGBKJCRSGWSZ-QCNOEVLYSA-N 0 0 235.327 1.406 10 0 BDAERN CC(C)CCNC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000407985757 385296615 /nfs/dbraw/zinc/29/66/15/385296615.db2.gz PNLNBDHANAFNSJ-UWVGGRQHSA-N 0 0 226.320 1.063 10 0 BDAERN C[C@H](C[C@@H]1CCCO1)NC(=O)C1(O)CCCC1 ZINC000407986142 385298033 /nfs/dbraw/zinc/29/80/33/385298033.db2.gz KSGFOAWJSQZJTD-MNOVXSKESA-N 0 0 241.331 1.365 10 0 BDAERN COCCNC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000158047762 385329158 /nfs/dbraw/zinc/32/91/58/385329158.db2.gz FFLPANPCYKSIGN-RYUDHWBXSA-N 0 0 225.332 1.965 10 0 BDAERN C[C@H](CCC[NH3+])N=c1[n-]nc(C(F)F)s1 ZINC000336698622 385329231 /nfs/dbraw/zinc/32/92/31/385329231.db2.gz OQRNQOWUDMYMAH-RXMQYKEDSA-N 0 0 236.291 1.437 10 0 BDAERN CC[C@H](O)CCNC(=O)N1CCc2ccccc21 ZINC000178170219 385341747 /nfs/dbraw/zinc/34/17/47/385341747.db2.gz LURNWHHEQIXVOK-LBPRGKRZSA-N 0 0 248.326 1.920 10 0 BDAERN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)co1 ZINC000161545991 385344753 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ZINC000642615632 388598730 /nfs/dbraw/zinc/59/87/30/388598730.db2.gz WNPPIOZDQPNHBU-UWVGGRQHSA-N 0 0 214.309 1.653 10 0 BDAERN Cc1nnc(CN[C@H](C)c2cncc(F)c2)[nH]1 ZINC000358046492 388553369 /nfs/dbraw/zinc/55/33/69/388553369.db2.gz LDWBDXMJVCFBCD-SSDOTTSWSA-N 0 0 235.266 1.498 10 0 BDAERN Cc1nnc(CN[C@@H](C)c2cncc(F)c2)[nH]1 ZINC000358046494 388553409 /nfs/dbraw/zinc/55/34/09/388553409.db2.gz LDWBDXMJVCFBCD-ZETCQYMHSA-N 0 0 235.266 1.498 10 0 BDAERN CCn1c(C)nnc1CN1CCO[C@@H](C)[C@H]1C ZINC000248169106 388674510 /nfs/dbraw/zinc/67/45/10/388674510.db2.gz UKIBAXWKEACXJN-ZJUUUORDSA-N 0 0 238.335 1.216 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)CC[C@H]1CCOC1 ZINC000246599494 388644876 /nfs/dbraw/zinc/64/48/76/388644876.db2.gz VSNOQKHHNBWAPP-TUAOUCFPSA-N 0 0 241.331 1.439 10 0 BDAERN O=C([C@@H]1CNC(=O)C1)N(C1CC1)C1CCCC1 ZINC000194792021 388743676 /nfs/dbraw/zinc/74/36/76/388743676.db2.gz BOPGYKJOORQFFO-VIFPVBQESA-N 0 0 236.315 1.056 10 0 BDAERN Cn1cc(C(=O)NCc2ccccc2)[nH]c1=O ZINC000575452185 388747540 /nfs/dbraw/zinc/74/75/40/388747540.db2.gz SPDFEQQJZHWFRE-UHFFFAOYSA-N 0 0 231.255 1.056 10 0 BDAERN C[NH+](C)CCN1CCc2cc(N)ccc21 ZINC000019874953 388750450 /nfs/dbraw/zinc/75/04/50/388750450.db2.gz CMUJYCZVTCSEPM-UHFFFAOYSA-N 0 0 205.305 1.193 10 0 BDAERN CCC[C@@H](C)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000249255919 388713336 /nfs/dbraw/zinc/71/33/36/388713336.db2.gz GLOFSPICRUNKSG-MWLCHTKSSA-N 0 0 238.335 1.675 10 0 BDAERN COC(=O)C(=O)c1cccc(OC(F)F)c1 ZINC000259987384 388724856 /nfs/dbraw/zinc/72/48/56/388724856.db2.gz DDOKZLKZCYHZPI-UHFFFAOYSA-N 0 0 230.166 1.644 10 0 BDAERN Cc1ncsc1[C@@H](N)c1csnn1 ZINC000575449891 388732490 /nfs/dbraw/zinc/73/24/90/388732490.db2.gz VCOKFKFKXDBDQS-LURJTMIESA-N 0 0 212.303 1.351 10 0 BDAERN CC(C)OC(=O)N[C@H](C)[C@@H]1CCOC1 ZINC000127873785 388732686 /nfs/dbraw/zinc/73/26/86/388732686.db2.gz QMUMQNDCNMHQBK-RKDXNWHRSA-N 0 0 201.266 1.546 10 0 BDAERN CCN(CC(=O)OC)C(=O)[C@H]1CCC[C@H]1C ZINC000230057651 388811463 /nfs/dbraw/zinc/81/14/63/388811463.db2.gz DCLQEAWXKLHUQE-ZJUUUORDSA-N 0 0 227.304 1.444 10 0 BDAERN C[C@H](NN)c1ncsc1Br ZINC000575454716 388765020 /nfs/dbraw/zinc/76/50/20/388765020.db2.gz XGLLXWYCVQPWSG-VKHMYHEASA-N 0 0 222.111 1.430 10 0 BDAERN Cc1cc(-n2cc(N)cn2)nc(C(C)C)n1 ZINC000040516386 177697687 /nfs/dbraw/zinc/69/76/87/177697687.db2.gz XYRZDNASASBODY-UHFFFAOYSA-N 0 0 217.276 1.676 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)N1CCC[C@@H]1CO ZINC000230175770 388818859 /nfs/dbraw/zinc/81/88/59/388818859.db2.gz DIWSEOGZGNUFJI-HBNTYKKESA-N 0 0 211.305 1.406 10 0 BDAERN C[C@H](CCO)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000230174656 388818922 /nfs/dbraw/zinc/81/89/22/388818922.db2.gz YCXDLGXIXXDPKX-VWYCJHECSA-N 0 0 213.321 1.557 10 0 BDAERN COC(=O)CN(C)C(=O)[C@H]1CCC[C@@H]1C ZINC000230169451 388819342 /nfs/dbraw/zinc/81/93/42/388819342.db2.gz HUGSDSXXKWGRFR-IUCAKERBSA-N 0 0 213.277 1.054 10 0 BDAERN CCCN(CCO)C(=O)[C@@H]1CCC[C@@H]1C ZINC000230169899 388819621 /nfs/dbraw/zinc/81/96/21/388819621.db2.gz ISHASXFNFLBXTJ-WDEREUQCSA-N 0 0 213.321 1.654 10 0 BDAERN Cc1nn(-c2cc(C)ncn2)c(N)c1Cl ZINC000049960694 177696406 /nfs/dbraw/zinc/69/64/06/177696406.db2.gz UATDDOHTSIZWJQ-UHFFFAOYSA-N 0 0 223.667 1.515 10 0 BDAERN CCN(C)C(=O)N1CCC[C@](C)(O)CC1 ZINC000230348557 388823931 /nfs/dbraw/zinc/82/39/31/388823931.db2.gz WMDWIHCZKIEAKI-NSHDSACASA-N 0 0 214.309 1.295 10 0 BDAERN CO[C@@H]1C[C@@H](CO)N(c2ccc(Cl)cn2)C1 ZINC000284665562 388830575 /nfs/dbraw/zinc/83/05/75/388830575.db2.gz YDEAYCDLRVKAEM-VHSXEESVSA-N 0 0 242.706 1.321 10 0 BDAERN O=C1C[C@H](c2cc(Cl)cs2)NN1 ZINC000575466602 388837918 /nfs/dbraw/zinc/83/79/18/388837918.db2.gz JDLOZFXRMBUZHO-RXMQYKEDSA-N 0 0 202.666 1.467 10 0 BDAERN CN[C@H](C(=O)OC)c1ccc(F)cc1F ZINC000037458417 388844939 /nfs/dbraw/zinc/84/49/39/388844939.db2.gz HKWLINZVZOJPJL-VIFPVBQESA-N 0 0 215.199 1.398 10 0 BDAERN O[C@]1(c2cccnc2Br)CCOC1 ZINC000575472009 388850800 /nfs/dbraw/zinc/85/08/00/388850800.db2.gz HFFYRPRTBLGENY-SECBINFHSA-N 0 0 244.088 1.452 10 0 BDAERN CC(C)NC(=O)[C@@H]1CCC[C@@H]1C(=O)NC(C)C ZINC000152865603 388888365 /nfs/dbraw/zinc/88/83/65/388888365.db2.gz LVNZBGMMXSVZRW-PHIMTYICSA-N 0 0 240.347 1.452 10 0 BDAERN CSc1ccc(N2CC[C@@H](C)[C@H](O)C2)nn1 ZINC000301956179 132259079 /nfs/dbraw/zinc/25/90/79/132259079.db2.gz LJHTYCKVYQTMJP-RKDXNWHRSA-N 0 0 239.344 1.406 10 0 BDAERN Cc1cnc(N2CCC[C@@H]2CO)nc1C ZINC000270818454 389016333 /nfs/dbraw/zinc/01/63/33/389016333.db2.gz XZZBRAWVOZNFEA-SNVBAGLBSA-N 0 0 207.277 1.055 10 0 BDAERN COC(=O)CN[C@@H](C)c1ccc(F)c(C)c1 ZINC000271678914 389024166 /nfs/dbraw/zinc/02/41/66/389024166.db2.gz BDKRYPCVXDGROI-VIFPVBQESA-N 0 0 225.263 1.958 10 0 BDAERN Nc1ccc(N2CCCC[C@@H]2CCO)nc1 ZINC000011568754 132319659 /nfs/dbraw/zinc/31/96/59/132319659.db2.gz BPDDQWWRIYPQHN-LLVKDONJSA-N 0 0 221.304 1.405 10 0 BDAERN O=C1C[C@H](CO)CCN1c1ccccc1 ZINC000034552890 132336663 /nfs/dbraw/zinc/33/66/63/132336663.db2.gz BRECHUSARGRQTE-SNVBAGLBSA-N 0 0 205.257 1.422 10 0 BDAERN Nc1cc(N2CCCOC2=O)ccc1F ZINC000041054534 132349276 /nfs/dbraw/zinc/34/92/76/132349276.db2.gz PVZZHGGULFNTIF-UHFFFAOYSA-N 0 0 210.208 1.755 10 0 BDAERN Nc1ccc(F)cc1N1CCCC[C@H]1CO ZINC000052121078 132361980 /nfs/dbraw/zinc/36/19/80/132361980.db2.gz MJJIKRLGLSEDEG-JTQLQIEISA-N 0 0 224.279 1.759 10 0 BDAERN CCC(=O)Nc1cc(N)c(F)cc1F ZINC000037408924 168242914 /nfs/dbraw/zinc/24/29/14/168242914.db2.gz RPQFGZXZWXDKGT-UHFFFAOYSA-N 0 0 200.188 1.896 10 0 BDAERN Cc1cc(C(=O)NCC2CC(O)C2)sc1C ZINC000084447408 322835417 /nfs/dbraw/zinc/83/54/17/322835417.db2.gz NNYKXLXFEPBAFZ-UHFFFAOYSA-N 0 0 239.340 1.866 10 0 BDAERN CC(C)CCCNc1ccn(CC(N)=O)n1 ZINC000276152842 166819791 /nfs/dbraw/zinc/81/97/91/166819791.db2.gz FFIPKRROGILNBU-UHFFFAOYSA-N 0 0 224.308 1.217 10 0 BDAERN CC(C)NC(=O)CN1CCCc2c(N)cccc21 ZINC000041654916 132224132 /nfs/dbraw/zinc/22/41/32/132224132.db2.gz YYJGNCMROLTJLR-UHFFFAOYSA-N 0 0 247.342 1.546 10 0 BDAERN Nc1cccc2c1CCCN2C(=O)[C@@H]1CCOC1 ZINC000133252478 132237932 /nfs/dbraw/zinc/23/79/32/132237932.db2.gz MZGLTEBCEBTPJQ-SNVBAGLBSA-N 0 0 246.310 1.585 10 0 BDAERN CN1c2cc(N)cc(Cl)c2OCC1=O ZINC000062525753 132239928 /nfs/dbraw/zinc/23/99/28/132239928.db2.gz CHJOZMDHMYJXDV-UHFFFAOYSA-N 0 0 212.636 1.277 10 0 BDAERN Cc1ccnc(N2C[C@@H](CO)CC[C@H]2C)n1 ZINC000301808956 132257626 /nfs/dbraw/zinc/25/76/26/132257626.db2.gz XDFOGHIISIJWCG-MNOVXSKESA-N 0 0 221.304 1.382 10 0 BDAERN CO[C@@H]1CN(c2cc(C)c(C)nn2)CC[C@@H]1C ZINC000302602052 132264491 /nfs/dbraw/zinc/26/44/91/132264491.db2.gz YRARXZIOCUVOBP-JOYOIKCWSA-N 0 0 235.331 1.955 10 0 BDAERN C[C@@H](C(=O)N(C)C)N1CCCc2c(N)cccc21 ZINC000107853804 132267289 /nfs/dbraw/zinc/26/72/89/132267289.db2.gz LMRQHKPWLRVBIL-JTQLQIEISA-N 0 0 247.342 1.498 10 0 BDAERN Cc1cc2n[nH]c(=O)n2c(N2CCCC[C@H]2C)n1 ZINC000057346109 132301500 /nfs/dbraw/zinc/30/15/00/132301500.db2.gz FMVRCIRGZKLECV-SECBINFHSA-N 0 0 247.302 1.105 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1c1cnc2ccccc2n1 ZINC000294898064 132307718 /nfs/dbraw/zinc/30/77/18/132307718.db2.gz DNQQFCIUKFTTAK-MFKMUULPSA-N 0 0 243.310 1.979 10 0 BDAERN O=C1CCNC(=S)N1c1ccccc1 ZINC000001575428 132308596 /nfs/dbraw/zinc/30/85/96/132308596.db2.gz XGPFPBSNEYHHGQ-UHFFFAOYSA-N 0 0 206.270 1.298 10 0 BDAERN CN1CCN(c2ccc(F)cc2F)CC1 ZINC000082713132 132310437 /nfs/dbraw/zinc/31/04/37/132310437.db2.gz KORDZSMOYNFCQG-UHFFFAOYSA-N 0 0 212.243 1.717 10 0 BDAERN COC(=O)[C@H]1CCCCN1c1cccc(N)c1 ZINC000085343092 132311349 /nfs/dbraw/zinc/31/13/49/132311349.db2.gz ARIBAKQNRCUUKN-GFCCVEGCSA-N 0 0 234.299 1.801 10 0 BDAERN Cn1ccc2c1ncnc2N1CCCCC1 ZINC000001702807 132314528 /nfs/dbraw/zinc/31/45/28/132314528.db2.gz MMFXVPSAXMICJK-UHFFFAOYSA-N 0 0 216.288 1.959 10 0 BDAERN Nc1ccc(N2CCCC[C@H]2CCO)nc1 ZINC000011568755 132319783 /nfs/dbraw/zinc/31/97/83/132319783.db2.gz BPDDQWWRIYPQHN-NSHDSACASA-N 0 0 221.304 1.405 10 0 BDAERN NC(=O)C1CCN(c2ccccc2C=O)CC1 ZINC000020079054 132329654 /nfs/dbraw/zinc/32/96/54/132329654.db2.gz WTYOYKYLOLPSKM-UHFFFAOYSA-N 0 0 232.283 1.201 10 0 BDAERN NC(=O)[C@H]1CCCN(c2ccccc2C=O)C1 ZINC000020078898 132329687 /nfs/dbraw/zinc/32/96/87/132329687.db2.gz ZDIMXLARDXRZHU-JTQLQIEISA-N 0 0 232.283 1.201 10 0 BDAERN CC[NH+]1CCN(c2ccccc2C(=O)[O-])CC1 ZINC000020080100 132329799 /nfs/dbraw/zinc/32/97/99/132329799.db2.gz OEMMJVDUSYRWMO-UHFFFAOYSA-N 0 0 234.299 1.527 10 0 BDAERN C[C@H](O)c1c(F)cccc1N1CCOCC1 ZINC000035631066 132338557 /nfs/dbraw/zinc/33/85/57/132338557.db2.gz XGXUERMNJRXEOM-VIFPVBQESA-N 0 0 225.263 1.716 10 0 BDAERN C[C@@H](O)c1ccccc1N1CCC(CO)CC1 ZINC000035650524 132338760 /nfs/dbraw/zinc/33/87/60/132338760.db2.gz WKVNXINXHBTHJR-LLVKDONJSA-N 0 0 235.327 1.949 10 0 BDAERN C[C@@H]1CO[C@@H](C)CN1c1cccc(N)c1 ZINC000035783761 132339577 /nfs/dbraw/zinc/33/95/77/132339577.db2.gz HRUBJUQPQHPXLL-ZJUUUORDSA-N 0 0 206.289 1.882 10 0 BDAERN C[C@@H]1CN(c2cccc(F)c2N)CCO1 ZINC000037419011 132344417 /nfs/dbraw/zinc/34/44/17/132344417.db2.gz LPCURYKQYUNZHQ-MRVPVSSYSA-N 0 0 210.252 1.633 10 0 BDAERN Nc1cc(F)cc(N2CCC[C@H](CO)C2)c1 ZINC000037668070 132344953 /nfs/dbraw/zinc/34/49/53/132344953.db2.gz WHBZTRMXZVGWNV-VIFPVBQESA-N 0 0 224.279 1.617 10 0 BDAERN COC(=O)N1CCSc2ccc(N)cc21 ZINC000038051336 132346092 /nfs/dbraw/zinc/34/60/92/132346092.db2.gz NEVNAJLJVQQEMM-UHFFFAOYSA-N 0 0 224.285 1.947 10 0 BDAERN CCOc1ncnc(N2CCC[C@@H](C)C2)c1N ZINC000040731335 132348387 /nfs/dbraw/zinc/34/83/87/132348387.db2.gz SIESTMBHUBWCQI-SECBINFHSA-N 0 0 236.319 1.694 10 0 BDAERN CCO[C@@H]1CCCN(c2ccc(N)cn2)C1 ZINC000042421416 132351452 /nfs/dbraw/zinc/35/14/52/132351452.db2.gz JXVFKIYQKFADAW-LLVKDONJSA-N 0 0 221.304 1.669 10 0 BDAERN CNC(=O)[C@@H]1CCCCN1c1ccc(N)c(C)c1 ZINC000042420794 132351524 /nfs/dbraw/zinc/35/15/24/132351524.db2.gz AKOKLPMEFJGMET-ZDUSSCGKSA-N 0 0 247.342 1.682 10 0 BDAERN Nc1c(F)cccc1N1CCCC[C@H]1CO ZINC000042432190 132351972 /nfs/dbraw/zinc/35/19/72/132351972.db2.gz JXNZHLWWRKOROK-VIFPVBQESA-N 0 0 224.279 1.759 10 0 BDAERN Cc1cc(N2CCCOC2=O)ccc1N ZINC000043570266 132353767 /nfs/dbraw/zinc/35/37/67/132353767.db2.gz 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582881640 /nfs/dbraw/zinc/88/16/40/582881640.db2.gz LUFNTUMKQPNMCT-SFYZADRCSA-N 0 0 229.711 1.500 10 0 BDAERN CCc1cc(N[C@H]2CCC(=O)N[C@H]2C)ncn1 ZINC000393092791 582911021 /nfs/dbraw/zinc/91/10/21/582911021.db2.gz MDQWYZAZYLTSEW-WPRPVWTQSA-N 0 0 234.303 1.118 10 0 BDAERN CCCn1nccc1[C@@H](O)c1cn[nH]c1 ZINC000393787391 582924507 /nfs/dbraw/zinc/92/45/07/582924507.db2.gz FJFSTOWWEHGFHH-JTQLQIEISA-N 0 0 206.249 1.098 10 0 BDAERN Cc1cc(=O)n(COC(C)(C)C)cc1N ZINC000393826839 582928072 /nfs/dbraw/zinc/92/80/72/582928072.db2.gz QNDVVNKUCLKFMA-UHFFFAOYSA-N 0 0 210.277 1.512 10 0 BDAERN Cn1nc(C[C@@H](O)c2cn[nH]c2)cc1Cl ZINC000706121996 582958342 /nfs/dbraw/zinc/95/83/42/582958342.db2.gz NTZZPQBCHPWNPF-MRVPVSSYSA-N 0 0 226.667 1.073 10 0 BDAERN C[C@H]1CC[N@H+](CCn2cc(Cl)c(N)n2)C1 ZINC000706677567 582960331 /nfs/dbraw/zinc/96/03/31/582960331.db2.gz AZDSEIFSYQUONK-QMMMGPOBSA-N 0 0 228.727 1.461 10 0 BDAERN CCc1nc(I)c[nH]1 ZINC000114277377 588872616 /nfs/dbraw/zinc/87/26/16/588872616.db2.gz 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CCOc1cc(S(N)(=O)=O)ccc1C ZINC000143268393 583854957 /nfs/dbraw/zinc/85/49/57/583854957.db2.gz ITJYAHJVZDBAFX-UHFFFAOYSA-N 0 0 215.274 1.041 10 0 BDAERN C[C@H]1CCC[C@H](c2cc(C(=O)[O-])no2)[NH2+]1 ZINC000675054357 583929775 /nfs/dbraw/zinc/92/97/75/583929775.db2.gz UOKFJMPMCUWVEM-NKWVEPMBSA-N 0 0 210.233 1.576 10 0 BDAERN CCOC(=O)c1n[nH]nc1-c1cscn1 ZINC000260993062 585024434 /nfs/dbraw/zinc/02/44/34/585024434.db2.gz SZWWIPLFWCLWSF-UHFFFAOYSA-N 0 0 224.245 1.105 10 0 BDAERN CCOC(OCC)[C@@H]1COC(C)(C)C1=O ZINC000328488201 585033052 /nfs/dbraw/zinc/03/30/52/585033052.db2.gz VRTPRFGGGIJNIV-MRVPVSSYSA-N 0 0 216.277 1.380 10 0 BDAERN COC[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000103428568 585102427 /nfs/dbraw/zinc/10/24/27/585102427.db2.gz MBEJYROUSGXGKC-SSDOTTSWSA-N 0 0 249.270 1.077 10 0 BDAERN C[C@]1(Nc2cc(Cl)nc(N)n2)CCCOC1 ZINC000221179778 585200186 /nfs/dbraw/zinc/20/01/86/585200186.db2.gz AWXNXYLVOJHULR-JTQLQIEISA-N 0 0 242.710 1.693 10 0 BDAERN CC(C)Cc1c(N)n[nH]c1[C@H]1CCOC1 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/nfs/dbraw/zinc/42/59/03/586425903.db2.gz RMDMLRBWLFTKMK-XPUUQOCRSA-N 0 0 215.274 1.414 10 0 BDAERN CO[C@H](C)[C@H](O)c1ncc(C(C)=O)s1 ZINC000757131294 586426004 /nfs/dbraw/zinc/42/60/04/586426004.db2.gz RMDMLRBWLFTKMK-SVRRBLITSA-N 0 0 215.274 1.414 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cc(Cl)ccc1F ZINC000757184113 586433941 /nfs/dbraw/zinc/43/39/41/586433941.db2.gz IUGLDWAMIZIZEJ-BDAKNGLRSA-N 0 0 243.665 1.867 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@H]1COc2ccccc2C1 ZINC000757186686 586434481 /nfs/dbraw/zinc/43/44/81/586434481.db2.gz BDBMJHAYNCQMKX-IJLUTSLNSA-N 0 0 247.294 1.158 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1sccc1F ZINC000757186487 586434691 /nfs/dbraw/zinc/43/46/91/586434691.db2.gz AFHYSIJLRPGERL-NTSWFWBYSA-N 0 0 215.249 1.275 10 0 BDAERN CC(C)[N@@H+]1C[C@H](C(=O)[O-])[C@H](c2cccc(N)c2)C1 ZINC000757187442 586434794 /nfs/dbraw/zinc/43/47/94/586434794.db2.gz GNNWRIXBMVIPJD-STQMWFEESA-N 0 0 248.326 1.777 10 0 BDAERN CCc1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])s1 ZINC000757192924 586435980 /nfs/dbraw/zinc/43/59/80/586435980.db2.gz OJPYUOAFJHUDFH-DTWKUNHWSA-N 0 0 225.313 1.698 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc2nccnc2c1 ZINC000757194551 586436412 /nfs/dbraw/zinc/43/64/12/586436412.db2.gz XOBHYYXUNGWLOW-VHSXEESVSA-N 0 0 243.266 1.017 10 0 BDAERN CC[N@H+]1C[C@@H](c2cccc(O)c2)[C@H](C(=O)[O-])C1 ZINC000757193925 586436443 /nfs/dbraw/zinc/43/64/43/586436443.db2.gz WYDWSDNUWODTHZ-NWDGAFQWSA-N 0 0 235.283 1.512 10 0 BDAERN C[C@@H]1N[C@H](c2cccc(C(=O)[O-])c2)CC[C@H]1[NH3+] ZINC000757208966 586437989 /nfs/dbraw/zinc/43/79/89/586437989.db2.gz BQKGHZSLOAIRMG-AXTRIDKLSA-N 0 0 234.299 1.525 10 0 BDAERN NC[C@@H]1C[C@H](c2ccc(C(=O)[O-])cc2)CC[NH2+]1 ZINC000757209857 586438214 /nfs/dbraw/zinc/43/82/14/586438214.db2.gz DILHGNBFLVWHRW-NEPJUHHUSA-N 0 0 234.299 1.179 10 0 BDAERN Cc1ccc(N)cc1[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 ZINC000757210000 586438430 /nfs/dbraw/zinc/43/84/30/586438430.db2.gz ABKKBALFKCLWOB-NEPJUHHUSA-N 0 0 234.299 1.845 10 0 BDAERN CC(=O)c1cccc([C@@H]2CC[NH2+][C@H](C(=O)[O-])C2)c1 ZINC000757214104 586440309 /nfs/dbraw/zinc/44/03/09/586440309.db2.gz LEFJCPLTOHWEDG-OLZOCXBDSA-N 0 0 247.294 1.809 10 0 BDAERN O=Cc1ccc([C@H]2C[NH2+]CC[C@@H]2C(=O)[O-])s1 ZINC000757216072 586440858 /nfs/dbraw/zinc/44/08/58/586440858.db2.gz PDIMBMDYBOJRHH-IUCAKERBSA-N 0 0 239.296 1.338 10 0 BDAERN Nc1cccc([C@@H]2[NH2+]CCC[C@@H]2C(=O)[O-])c1 ZINC000757216780 586441140 /nfs/dbraw/zinc/44/11/40/586441140.db2.gz QCAFKWCWQJSJKL-QWRGUYRKSA-N 0 0 220.272 1.394 10 0 BDAERN NC[C@H]1CC[C@@H](c2ccc(C(=O)[O-])cc2)C[NH2+]1 ZINC000757236330 586443534 /nfs/dbraw/zinc/44/35/34/586443534.db2.gz ODJLJIWOCSBDPU-VXGBXAGGSA-N 0 0 234.299 1.179 10 0 BDAERN CC(C)[C@@H](O)Cc1nc(C[C@H]2CCCO2)no1 ZINC000104055735 587929681 /nfs/dbraw/zinc/92/96/81/587929681.db2.gz FSQNTBHPQAKIEN-ZJUUUORDSA-N 0 0 240.303 1.351 10 0 BDAERN O=C(Oc1ccc(Cl)cc1)[C@@H]1CNC(=O)C1 ZINC000121508181 587955041 /nfs/dbraw/zinc/95/50/41/587955041.db2.gz SRSLIGYFMXGWQC-ZETCQYMHSA-N 0 0 239.658 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ZPTXWXVQWSAOBA-ZDUSSCGKSA-N 0 0 230.311 1.146 10 0 BDAERN O=C([O-])[C@@H]1Cc2c(F)cc(F)cc2C[NH2+]1 ZINC000038532006 642439843 /nfs/dbraw/zinc/43/98/43/642439843.db2.gz XRFVNLUNDVCSNZ-VIFPVBQESA-N 0 0 213.183 1.064 10 0 BDAERN CCCNc1cc(NC2CC(OC)C2)ncn1 ZINC000233208209 642653301 /nfs/dbraw/zinc/65/33/01/642653301.db2.gz XELIJCQPISEGHZ-UHFFFAOYSA-N 0 0 236.319 1.888 10 0 BDAERN C[C@H](OC(=O)COCC1CC1)[C@H]1CCOC1 ZINC000175220565 642663443 /nfs/dbraw/zinc/66/34/43/642663443.db2.gz SZIITNGNAHZYFR-ONGXEEELSA-N 0 0 228.288 1.381 10 0 BDAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)C[C@@H](C)O ZINC000233942377 642712140 /nfs/dbraw/zinc/71/21/40/642712140.db2.gz GGPMGFGQYUREGW-VLEAKVRGSA-N 0 0 229.320 1.077 10 0 BDAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000233943284 642712617 /nfs/dbraw/zinc/71/26/17/642712617.db2.gz AMXBVWWSFNAGBO-USZNOCQGSA-N 0 0 241.331 1.221 10 0 BDAERN CC[C@@H]1OCC[C@@H]1C(=O)Nc1n[nH]c(C)c1C ZINC000233944403 642712790 /nfs/dbraw/zinc/71/27/90/642712790.db2.gz AUDCAGHUSQYIMZ-UWVGGRQHSA-N 0 0 237.303 1.780 10 0 BDAERN CCc1cccc(C)c1S(=O)(=O)NC ZINC000238298066 642802020 /nfs/dbraw/zinc/80/20/20/642802020.db2.gz NTSCEQRRAIPENV-UHFFFAOYSA-N 0 0 213.302 1.466 10 0 BDAERN CC(C)COC(=O)CN1[C@H](C)COC[C@H]1C ZINC000181463094 642873634 /nfs/dbraw/zinc/87/36/34/642873634.db2.gz MZKBJKOETPZCPD-GHMZBOCLSA-N 0 0 229.320 1.295 10 0 BDAERN CS[C@@H](C)C(=O)O[C@@H](C)CN1CCOCC1 ZINC000181612447 642890023 /nfs/dbraw/zinc/89/00/23/642890023.db2.gz SQGRFGIWHYZYRX-UWVGGRQHSA-N 0 0 247.360 1.002 10 0 BDAERN Cc1cc(N2C[C@H](C)[C@H](C(=O)[O-])C2)cc[nH+]1 ZINC000252938374 643145055 /nfs/dbraw/zinc/14/50/55/643145055.db2.gz HOQBURPOPVKOCY-GZMMTYOYSA-N 0 0 220.272 1.547 10 0 BDAERN C=COCCOC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000183768304 643164973 /nfs/dbraw/zinc/16/49/73/643164973.db2.gz UENCNIDOUOBVKC-BDAKNGLRSA-N 0 0 200.234 1.257 10 0 BDAERN C=COCCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000183768275 643165749 /nfs/dbraw/zinc/16/57/49/643165749.db2.gz UENCNIDOUOBVKC-RKDXNWHRSA-N 0 0 200.234 1.257 10 0 BDAERN COC[C@@H](C)C(=O)O[C@H](C)CCn1cccn1 ZINC000183934898 643184225 /nfs/dbraw/zinc/18/42/25/643184225.db2.gz JSCAIIAHZTVYMX-GHMZBOCLSA-N 0 0 240.303 1.487 10 0 BDAERN COC(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1C[C@@H]1C ZINC000072094735 643211633 /nfs/dbraw/zinc/21/16/33/643211633.db2.gz WUDXNHKZVCKPGV-IVZWLZJFSA-N 0 0 242.319 1.282 10 0 BDAERN C[C@@H](NC(=O)c1cc(O)ccc1Cl)[C@H](C)O ZINC000354607132 643276581 /nfs/dbraw/zinc/27/65/81/643276581.db2.gz XMETWJPLFQCMCA-RQJHMYQMSA-N 0 0 243.690 1.545 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)OC/C=C/Cl)O1 ZINC000308280761 711520179 /nfs/dbraw/zinc/52/01/79/711520179.db2.gz WVTLZNSLFBODKC-WESAQQHOSA-N 0 0 204.653 1.850 10 0 BDAERN CC[C@](C)(O)CNC(=O)N1CCCCC1 ZINC000082367636 643305228 /nfs/dbraw/zinc/30/52/28/643305228.db2.gz HKVGGTQOFQUEAM-NSHDSACASA-N 0 0 214.309 1.343 10 0 BDAERN Cc1ccc(Cn2ccc([C@H](C)O)n2)c(C)n1 ZINC000185476857 643312329 /nfs/dbraw/zinc/31/23/29/643312329.db2.gz DSDITGYQULEHBB-NSHDSACASA-N 0 0 231.299 1.997 10 0 BDAERN CCOC(CN1C[C@@H](C)O[C@H](C)C1)OCC ZINC000082486123 643320889 /nfs/dbraw/zinc/32/08/89/643320889.db2.gz VQNLEKWXZULGPC-GHMZBOCLSA-N 0 0 231.336 1.495 10 0 BDAERN CCCCCN(CCO)C(=O)[C@H](C)COC ZINC000153655691 643327826 /nfs/dbraw/zinc/32/78/26/643327826.db2.gz QCIZAXKWGAZLTJ-LLVKDONJSA-N 0 0 231.336 1.280 10 0 BDAERN CC(=O)[C@@H]1CCCN(Cc2nnc(C)o2)C1 ZINC000082644581 643359576 /nfs/dbraw/zinc/35/95/76/643359576.db2.gz IKFSUARSKHRGMM-SNVBAGLBSA-N 0 0 223.276 1.179 10 0 BDAERN CC(=O)[C@H]1CCCN(c2nccc(C)n2)C1 ZINC000082644924 643360888 /nfs/dbraw/zinc/36/08/88/643360888.db2.gz MOXYTOQSNGMBPL-NSHDSACASA-N 0 0 219.288 1.590 10 0 BDAERN C[C@@H]1CN(C)CCN1c1csc(C=O)c1 ZINC000235318971 643368164 /nfs/dbraw/zinc/36/81/64/643368164.db2.gz UGQHCIHMQXBRGP-SECBINFHSA-N 0 0 224.329 1.701 10 0 BDAERN O=C([O-])[C@@H]1CC[C@H](c2ccsc2)C[NH2+]1 ZINC000757211226 643369990 /nfs/dbraw/zinc/36/99/90/643369990.db2.gz HGTRZDRVGBTZMP-CBAPKCEASA-N 0 0 211.286 1.668 10 0 BDAERN O=C([O-])[C@@H]1CC[C@@H](c2ccsc2)[NH2+]C1 ZINC000757211207 643370069 /nfs/dbraw/zinc/37/00/69/643370069.db2.gz HFEJFULHSCLBMV-APPZFPTMSA-N 0 0 211.286 1.873 10 0 BDAERN NC[C@H]1CC[C@H](c2cccc(C(=O)[O-])c2)C[NH2+]1 ZINC000757211292 643370975 /nfs/dbraw/zinc/37/09/75/643370975.db2.gz HJUAQORQNSXTHB-NWDGAFQWSA-N 0 0 234.299 1.179 10 0 BDAERN CC[NH2+][C@@](C)(C[C@H](C)n1ccnc1)C(=O)[O-] ZINC000082800137 643382252 /nfs/dbraw/zinc/38/22/52/643382252.db2.gz FPLBTOIXEWJZAQ-ONGXEEELSA-N 0 0 225.292 1.287 10 0 BDAERN C[C@H]1C[C@H]1c1cc2nccc(C[NH3+])n2n1 ZINC000235610623 643443767 /nfs/dbraw/zinc/44/37/67/643443767.db2.gz FJXDDKMRWJGQOB-IONNQARKSA-N 0 0 202.261 1.311 10 0 BDAERN C[C@@H]1CSC[C@@H]1NC(=O)n1ccnc1 ZINC000307356281 643448212 /nfs/dbraw/zinc/44/82/12/643448212.db2.gz ZDDATPGIQFQHDX-SFYZADRCSA-N 0 0 211.290 1.192 10 0 BDAERN C[C@H]1CCn2nc(C(F)(F)F)nc2N1 ZINC000235642617 643450247 /nfs/dbraw/zinc/45/02/47/643450247.db2.gz BUPZITVAZKKDKJ-BYPYZUCNSA-N 0 0 206.171 1.501 10 0 BDAERN Cc1c(C)c(N[C@H](C)[C@@H](C)O)nnc1Cl ZINC000307492582 643488490 /nfs/dbraw/zinc/48/84/90/643488490.db2.gz ZGHNGBMJPRHGFC-HTQZYQBOSA-N 0 0 229.711 1.928 10 0 BDAERN OCCCOc1ccc(Br)cn1 ZINC000042389779 643507956 /nfs/dbraw/zinc/50/79/56/643507956.db2.gz ZGYSXQAWRWCIMF-UHFFFAOYSA-N 0 0 232.077 1.605 10 0 BDAERN Cc1cccc(S(=O)(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000344899249 643549653 /nfs/dbraw/zinc/54/96/53/643549653.db2.gz ZULFWCONSAMEQT-UWVGGRQHSA-N 0 0 243.328 1.043 10 0 BDAERN CC[C@]([NH3+])(CCCn1ccnc1C)C(=O)[O-] ZINC000234174346 643551437 /nfs/dbraw/zinc/55/14/37/643551437.db2.gz CFXXODNCFBULNJ-NSHDSACASA-N 0 0 225.292 1.164 10 0 BDAERN C[C@@H](NC(=O)Cc1ccccc1Cl)[C@H](C)O ZINC000346366410 643555267 /nfs/dbraw/zinc/55/52/67/643555267.db2.gz DFGPNZFPKMFNTA-BDAKNGLRSA-N 0 0 241.718 1.768 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)c1cccc(F)c1Cl ZINC000346395183 643559799 /nfs/dbraw/zinc/55/97/99/643559799.db2.gz JKKLVCCHMLWZLP-RNFRBKRXSA-N 0 0 245.681 1.978 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)c1cnc2ccccc2n1 ZINC000346417077 643560437 /nfs/dbraw/zinc/56/04/37/643560437.db2.gz ADXPDWDCDABYNM-RKDXNWHRSA-N 0 0 245.282 1.129 10 0 BDAERN Cc1cc2n(n1)[C@H](c1ccnn1C)CCN2 ZINC000235995618 643562288 /nfs/dbraw/zinc/56/22/88/643562288.db2.gz UYIPBIHNXJPFMA-JTQLQIEISA-N 0 0 217.276 1.330 10 0 BDAERN C[C@@H](NC(=O)c1ccccc1Cl)[C@H](C)O ZINC000346425536 643563585 /nfs/dbraw/zinc/56/35/85/643563585.db2.gz CBRSRQQYLCKXPR-SFYZADRCSA-N 0 0 227.691 1.839 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1ccsc1 ZINC000346443337 643567866 /nfs/dbraw/zinc/56/78/66/643567866.db2.gz FYNFIMOEFDCATA-HTQZYQBOSA-N 0 0 213.302 1.176 10 0 BDAERN Cc1cccc(NC(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000348151210 643586495 /nfs/dbraw/zinc/58/64/95/643586495.db2.gz IKNHYWOUVGFLSZ-UWVGGRQHSA-N 0 0 222.288 1.886 10 0 BDAERN Cc1cc(C)n([C@H]2CC[C@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086626673 643636180 /nfs/dbraw/zinc/63/61/80/643636180.db2.gz OHEVAFSJDMLGMH-GXSJLCMTSA-N 0 0 223.276 1.007 10 0 BDAERN CC(C)C[C@@H](N)c1nc(-c2ccon2)no1 ZINC000074041382 643640404 /nfs/dbraw/zinc/64/04/04/643640404.db2.gz MWMRUANJBPOBTI-SSDOTTSWSA-N 0 0 222.248 1.771 10 0 BDAERN Cc1nc(Cl)cc(NCC2CC(O)C2)n1 ZINC000084449747 643664019 /nfs/dbraw/zinc/66/40/19/643664019.db2.gz KIBIEWVCAQYLOM-UHFFFAOYSA-N 0 0 227.695 1.621 10 0 BDAERN Nc1nc2n(n1)C[C@H](c1ccccc1)CN2 ZINC000236400480 643664829 /nfs/dbraw/zinc/66/48/29/643664829.db2.gz ZKUXSILZZLUISK-SECBINFHSA-N 0 0 215.260 1.070 10 0 BDAERN Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](C)O)s1 ZINC000344904792 643699990 /nfs/dbraw/zinc/69/99/90/643699990.db2.gz KFYFAWFJWQPPLS-JGVFFNPUSA-N 0 0 249.357 1.104 10 0 BDAERN CC(C)c1nnc(N[C@H](C)[C@@H](C)O)s1 ZINC000307040225 643807212 /nfs/dbraw/zinc/80/72/12/643807212.db2.gz LUJLILHIHYYSRV-RNFRBKRXSA-N 0 0 215.322 1.843 10 0 BDAERN O=C(NCc1cn[nH]c1)N1CCCCC1 ZINC000085962494 643865538 /nfs/dbraw/zinc/86/55/38/643865538.db2.gz YSQGGFFJBDNCNR-UHFFFAOYSA-N 0 0 208.265 1.105 10 0 BDAERN O=C(NC[C@@H]1CCCC[C@@H]1O)C1=CCCCO1 ZINC000073932252 644147943 /nfs/dbraw/zinc/14/79/43/644147943.db2.gz NPOWNSFBMLLTPW-QWRGUYRKSA-N 0 0 239.315 1.348 10 0 BDAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H](n2cc(Cl)cn2)C1 ZINC000086604706 644156704 /nfs/dbraw/zinc/15/67/04/644156704.db2.gz SQBPQPHTDFCWHY-WCBMZHEXSA-N 0 0 243.694 1.434 10 0 BDAERN Cc1ccc(C(=O)O[C@H](C)[C@@H]2CCOC2)n1C ZINC000079174433 644159235 /nfs/dbraw/zinc/15/92/35/644159235.db2.gz POIDRBQMRGDXJR-GHMZBOCLSA-N 0 0 237.299 1.915 10 0 BDAERN C[C@H](OC(=O)c1cnn(C)c1)[C@@H]1CCOC1 ZINC000079188000 644161073 /nfs/dbraw/zinc/16/10/73/644161073.db2.gz ADQDRUUAYHFADW-DTWKUNHWSA-N 0 0 224.260 1.002 10 0 BDAERN Nc1csc(I)c1 ZINC000086689346 644163068 /nfs/dbraw/zinc/16/30/68/644163068.db2.gz OXHHRUFSSLDHQM-UHFFFAOYSA-N 0 0 225.054 1.935 10 0 BDAERN CC(C)C[C@@H](N)c1nc(-c2cocn2)no1 ZINC000074041559 644164729 /nfs/dbraw/zinc/16/47/29/644164729.db2.gz OTOWERSBTLHGTB-SSDOTTSWSA-N 0 0 222.248 1.771 10 0 BDAERN C[C@H](OC(=O)[C@H]1CCOC[C@H]1C)[C@@H]1CCOC1 ZINC000192694582 644177165 /nfs/dbraw/zinc/17/71/65/644177165.db2.gz QVKOXCIUYHVUDV-KXNHARMFSA-N 0 0 242.315 1.627 10 0 BDAERN Cc1ccc(OC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000194760602 644344442 /nfs/dbraw/zinc/34/44/42/644344442.db2.gz NSJWHHZSZHSAPJ-SECBINFHSA-N 0 0 219.240 1.037 10 0 BDAERN COc1cc(C)ccc1OC(=O)[C@@H]1CNC(=O)C1 ZINC000194768596 644345550 /nfs/dbraw/zinc/34/55/50/644345550.db2.gz GQLLICABHDCDKQ-VIFPVBQESA-N 0 0 249.266 1.045 10 0 BDAERN O=C(OCCCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000194761953 644345739 /nfs/dbraw/zinc/34/57/39/644345739.db2.gz YWYBAICPSBMSHG-LBPRGKRZSA-N 0 0 247.294 1.299 10 0 BDAERN CO[C@H](C)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000195427238 644387852 /nfs/dbraw/zinc/38/78/52/644387852.db2.gz SUUTZVUMIQZZPQ-UTLUCORTSA-N 0 0 215.293 1.047 10 0 BDAERN Cc1nc(C)n(-c2nc(Cl)c(C=O)s2)n1 ZINC000087768011 644501666 /nfs/dbraw/zinc/50/16/66/644501666.db2.gz NJFPOTHZSIHVGS-UHFFFAOYSA-N 0 0 242.691 1.807 10 0 BDAERN C[C@H]1CN(C(=O)c2nccs2)C[C@H](C)O1 ZINC000169824972 644524084 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DGINKLQXNIHAMP-SSDOTTSWSA-N 0 0 227.260 1.227 10 0 BDAERN Cc1cnn(C)c1C[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000394051281 972668920 /nfs/dbraw/zinc/66/89/20/972668920.db2.gz NXRCEIVFBRNDGT-SNVBAGLBSA-N 0 0 239.319 1.317 10 0 BDAERN Cc1cnc(C[N@@H+]2CC[C@](C)(C(=O)[O-])C2)s1 ZINC000394846145 972762588 /nfs/dbraw/zinc/76/25/88/972762588.db2.gz ORKKMWYXTNMPPP-NSHDSACASA-N 0 0 240.328 1.748 10 0 BDAERN Cc1cnccc1C[N@H+](CC(=O)[O-])C1CC1 ZINC000395347589 972790684 /nfs/dbraw/zinc/79/06/84/972790684.db2.gz BWTBBDYOCOPQIB-UHFFFAOYSA-N 0 0 220.272 1.439 10 0 BDAERN C[C@H](CCCO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395585624 972807120 /nfs/dbraw/zinc/80/71/20/972807120.db2.gz DBBGIMOGNAKHHW-SECBINFHSA-N 0 0 217.309 1.238 10 0 BDAERN CCC[C@H](O)C[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395585145 972807204 /nfs/dbraw/zinc/80/72/04/972807204.db2.gz BYSCXVHDBNFFKZ-DTWKUNHWSA-N 0 0 217.309 1.236 10 0 BDAERN CC(C)(C)[C@H]([NH2+]CCC1CCOCC1)C(=O)[O-] ZINC000395607510 972810922 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538939729 /nfs/dbraw/zinc/93/97/29/538939729.db2.gz YPZQXZGMHPOHGZ-UHFFFAOYSA-N 0 0 210.187 1.187 10 0 BDAERN Cc1cc2c(c(=O)[nH]1)O[C@H](C(=O)CC(C)C)O2 ZINC000014559732 178281781 /nfs/dbraw/zinc/28/17/81/178281781.db2.gz VALUPXXLHSBISM-GFCCVEGCSA-N 0 0 237.255 1.396 10 0 BDAERN Cc1cc2c([n+]([O-])c1)[C@H](C(N)=S)CCC2 ZINC000169314318 178281890 /nfs/dbraw/zinc/28/18/90/178281890.db2.gz SVHFHLZXXQYLST-SECBINFHSA-N 0 0 222.313 1.334 10 0 BDAERN Cc1cc2ccccc2nc1-n1cnc(N)n1 ZINC000063106531 178298370 /nfs/dbraw/zinc/29/83/70/178298370.db2.gz LJJSAHMULRVWLE-UHFFFAOYSA-N 0 0 225.255 1.706 10 0 BDAERN Cc1cc2nnc(-c3cccc(N)c3)n2cn1 ZINC000050194591 178305353 /nfs/dbraw/zinc/30/53/53/178305353.db2.gz DEJNABHJWNLRTR-UHFFFAOYSA-N 0 0 225.255 1.682 10 0 BDAERN Cc1ccc(-c2nnc(N)s2)cc1N ZINC000082532634 178341036 /nfs/dbraw/zinc/34/10/36/178341036.db2.gz JNOGHBMZTKHKMW-UHFFFAOYSA-N 0 0 206.274 1.678 10 0 BDAERN Cc1ccc(-c2nnc([S@@](C)=O)n2C)cc1 ZINC000028759804 178342645 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/nfs/dbraw/zinc/25/38/88/343253888.db2.gz VFLGIFAIEWWVNA-JTQLQIEISA-N 0 0 219.240 1.540 10 0 BDAERN CC[C@H](O)C(=O)c1cccc2c1OCC2 ZINC000234060661 343287117 /nfs/dbraw/zinc/28/71/17/343287117.db2.gz ZFTASVPNFORHTK-JTQLQIEISA-N 0 0 206.241 1.575 10 0 BDAERN COc1cc(CNC=O)nc2ccccc21 ZINC000238405526 343256827 /nfs/dbraw/zinc/25/68/27/343256827.db2.gz DEXKSGHKFQNJFZ-UHFFFAOYSA-N 0 0 216.240 1.489 10 0 BDAERN CS(=O)(=O)[C@H]1CNc2ccccc2C1 ZINC000139105959 343277255 /nfs/dbraw/zinc/27/72/55/343277255.db2.gz JVOUXCVCIMWDMR-SECBINFHSA-N 0 0 211.286 1.068 10 0 BDAERN C[C@H]1OCCC[C@@H]1C(=O)NCCC(C)(C)O ZINC000408335632 133471792 /nfs/dbraw/zinc/47/17/92/133471792.db2.gz VTNSXBTVUBFGHK-ZJUUUORDSA-N 0 0 229.320 1.079 10 0 BDAERN CC[C@H]1C[C@H]1NC(=O)c1cccnc1F ZINC000234080902 343334219 /nfs/dbraw/zinc/33/42/19/343334219.db2.gz MHZVQUXDESGWTN-IONNQARKSA-N 0 0 208.236 1.749 10 0 BDAERN CCN(CC)S(=O)(=O)c1ccc(NN)cc1 ZINC000035354352 343295010 /nfs/dbraw/zinc/29/50/10/343295010.db2.gz BEXURFYQSQKQFW-UHFFFAOYSA-N 0 0 243.332 1.003 10 0 BDAERN CC[C@H](NC(=O)N1CC(=O)N(CC)C1)C(C)C ZINC000408341098 133472509 /nfs/dbraw/zinc/47/25/09/133472509.db2.gz YIZNUTHTIUIFAI-JTQLQIEISA-N 0 0 241.335 1.252 10 0 BDAERN Cc1ccc(C2=NN(C(N)=S)C[C@@H]2C)cc1 ZINC000064491873 178511621 /nfs/dbraw/zinc/51/16/21/178511621.db2.gz HZNKTHKHHHEGET-VIFPVBQESA-N 0 0 233.340 1.894 10 0 BDAERN C[C@@H](Nc1ccc(Cl)cc1N)C(N)=O ZINC000035794156 343304589 /nfs/dbraw/zinc/30/45/89/343304589.db2.gz NOVWVNSFHCONTK-RXMQYKEDSA-N 0 0 213.668 1.208 10 0 BDAERN COC(=O)[C@H](C)N[C@@H]1CCc2c1cccc2O ZINC000037074106 343332861 /nfs/dbraw/zinc/33/28/61/343332861.db2.gz MUASTIURVGRJSV-GZMMTYOYSA-N 0 0 235.283 1.531 10 0 BDAERN COC(=O)C[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1 ZINC000199852392 343305618 /nfs/dbraw/zinc/30/56/18/343305618.db2.gz PVFARRBFTDYXLT-BDAKNGLRSA-N 0 0 243.303 1.012 10 0 BDAERN CCN(C)S(=O)(=O)c1ccc2c(c1)CCN2 ZINC000037079191 343333155 /nfs/dbraw/zinc/33/31/55/343333155.db2.gz OESKLRLNIOPZKV-UHFFFAOYSA-N 0 0 240.328 1.295 10 0 BDAERN CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1CO ZINC000038812260 343379234 /nfs/dbraw/zinc/37/92/34/343379234.db2.gz KXNPTSIIVCAMOC-YUMQZZPRSA-N 0 0 201.266 1.140 10 0 BDAERN C[NH+](C)[C@@](C)(C(=O)[O-])c1ccccc1F ZINC000037358051 343343886 /nfs/dbraw/zinc/34/38/86/343343886.db2.gz NPQDSMYIPPLWPO-LLVKDONJSA-N 0 0 211.236 1.687 10 0 BDAERN C[C@@H]1COCCN1c1nsnc1Cl ZINC000037372416 343343931 /nfs/dbraw/zinc/34/39/31/343343931.db2.gz PDEWDODJJSFMEH-RXMQYKEDSA-N 0 0 219.697 1.417 10 0 BDAERN COC(=O)[C@H](N)c1ccc(F)c(F)c1 ZINC000037459764 343345919 /nfs/dbraw/zinc/34/59/19/343345919.db2.gz OYIZGPZUAMNZMB-MRVPVSSYSA-N 0 0 201.172 1.138 10 0 BDAERN C[C@@](N)(c1csc(N)n1)C(F)(F)F ZINC000165443968 343350003 /nfs/dbraw/zinc/35/00/03/343350003.db2.gz BDQXNDBPKXLNRU-RXMQYKEDSA-N 0 0 211.212 1.462 10 0 BDAERN Cc1c(=O)n2c(nc1C(F)(F)F)CCC2 ZINC000201116959 343350354 /nfs/dbraw/zinc/35/03/54/343350354.db2.gz KBNWPSVZATULGJ-UHFFFAOYSA-N 0 0 218.178 1.517 10 0 BDAERN CC[C@H]1CN(c2cc(N)ns2)CCO1 ZINC000234104827 343353978 /nfs/dbraw/zinc/35/39/78/343353978.db2.gz PVYYUWIQBFNFFB-ZETCQYMHSA-N 0 0 213.306 1.341 10 0 BDAERN COCOc1cnc(Cl)cc1C=O ZINC000144081012 259358899 /nfs/dbraw/zinc/35/88/99/259358899.db2.gz SYXOFWBLCQMGPM-UHFFFAOYSA-N 0 0 201.609 1.530 10 0 BDAERN CCOc1ccc([C@H](O)C(=N)OC)cc1 ZINC000039099621 343383095 /nfs/dbraw/zinc/38/30/95/343383095.db2.gz DORNUQIDYKADHH-JTQLQIEISA-N 0 0 209.245 1.742 10 0 BDAERN CCc1cc(N)cc(-c2nnnn2C)c1 ZINC000039100866 343383827 /nfs/dbraw/zinc/38/38/27/343383827.db2.gz JWAXIFGZNRZNRN-UHFFFAOYSA-N 0 0 203.249 1.022 10 0 BDAERN COC[C@](C)(F)[C@H](N)C(=O)c1ccccc1 ZINC000039134963 343386403 /nfs/dbraw/zinc/38/64/03/343386403.db2.gz LEGMEXDAXYZGJN-NEPJUHHUSA-N 0 0 225.263 1.571 10 0 BDAERN CCOc1cc(CO)c(F)c(OC)c1 ZINC000148417696 343391436 /nfs/dbraw/zinc/39/14/36/343391436.db2.gz XWHRPROHMFEPRO-UHFFFAOYSA-N 0 0 200.209 1.725 10 0 BDAERN C[C@@H](C(=O)[C@@]1(C)CCCS1)S(C)(=O)=O ZINC000167755211 346936049 /nfs/dbraw/zinc/93/60/49/346936049.db2.gz ATXJHPGNTNYKKR-IONNQARKSA-N 0 0 236.358 1.274 10 0 BDAERN Cc1nc(N2CCOCC2)nc(Cl)c1C ZINC000040887738 343410646 /nfs/dbraw/zinc/41/06/46/343410646.db2.gz CFIIPIFDPKQAQG-UHFFFAOYSA-N 0 0 227.695 1.583 10 0 BDAERN CC[C@](C)(NC(=O)c1ccccc1)C(N)=S ZINC000041043221 343413632 /nfs/dbraw/zinc/41/36/32/343413632.db2.gz AVKVKRXLBZMKHR-LBPRGKRZSA-N 0 0 236.340 1.871 10 0 BDAERN CSc1[nH]nc2ncnc(NC(C)C)c21 ZINC000041528538 343421395 /nfs/dbraw/zinc/42/13/95/343421395.db2.gz MWYJZGLYATZLLL-UHFFFAOYSA-N 0 0 223.305 1.895 10 0 BDAERN C[C@@H]1CCN(S(=O)(=O)CC2(C)COC2)[C@H]1C ZINC000335729507 136348163 /nfs/dbraw/zinc/34/81/63/136348163.db2.gz SXPIHINMXVKPFO-ZJUUUORDSA-N 0 0 247.360 1.083 10 0 BDAERN CC1=CCCN(S(=O)(=O)CC(F)(F)F)C1 ZINC000335683090 136329243 /nfs/dbraw/zinc/32/92/43/136329243.db2.gz FUKACLQYODXNPN-UHFFFAOYSA-N 0 0 243.250 1.531 10 0 BDAERN C[C@H]1CCN(C(=O)C[C@H]2CCCCNC2=O)C1 ZINC000335716502 136339593 /nfs/dbraw/zinc/33/95/93/136339593.db2.gz BPXYCGIGNOJUMO-WDEREUQCSA-N 0 0 238.331 1.161 10 0 BDAERN CCS(=O)(=O)c1ccc(CO)c(C)c1 ZINC000158990994 346941787 /nfs/dbraw/zinc/94/17/87/346941787.db2.gz ZXNAKODBXKYQML-UHFFFAOYSA-N 0 0 214.286 1.281 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1ncccc1S(C)(=O)=O ZINC000166931938 136367409 /nfs/dbraw/zinc/36/74/09/136367409.db2.gz YQFOEBPIMACGGT-SFYZADRCSA-N 0 0 226.301 1.305 10 0 BDAERN O=C1CCCN1c1cnc(Br)cn1 ZINC000044118199 343492231 /nfs/dbraw/zinc/49/22/31/343492231.db2.gz NFTRIXVTYIJOHF-UHFFFAOYSA-N 0 0 242.076 1.366 10 0 BDAERN CCOC(=O)[C@H]1CCCCN(C(C)=O)C1 ZINC000616630476 343527088 /nfs/dbraw/zinc/52/70/88/343527088.db2.gz YTDKVCBSZIHDOL-JTQLQIEISA-N 0 0 213.277 1.198 10 0 BDAERN C[N@@H+]1CCCOC[C@@H]1c1ccccc1C(=O)[O-] ZINC000616647472 343531078 /nfs/dbraw/zinc/53/10/78/343531078.db2.gz LQXAVPGZSCQGSA-GFCCVEGCSA-N 0 0 235.283 1.778 10 0 BDAERN NC(=O)N1CCO[C@H](c2ccccc2N)CC1 ZINC000616666613 343533711 /nfs/dbraw/zinc/53/37/11/343533711.db2.gz NDIJZWIRLLHHTJ-NSHDSACASA-N 0 0 235.287 1.111 10 0 BDAERN O=C1Nc2ccnn2C(=O)C12CCCC2 ZINC000712071280 537783689 /nfs/dbraw/zinc/78/36/89/537783689.db2.gz VUFVYROZGVOVBO-UHFFFAOYSA-N 0 0 205.217 1.036 10 0 BDAERN CCOC(=O)[C@@]1(CO)CCc2ccccc21 ZINC000204270715 343562344 /nfs/dbraw/zinc/56/23/44/343562344.db2.gz RITJJMIWFWGAQV-CYBMUJFWSA-N 0 0 220.268 1.426 10 0 BDAERN COc1nscc1C[C@@H](O)c1cn[nH]c1 ZINC000711559935 537782551 /nfs/dbraw/zinc/78/25/51/537782551.db2.gz XVWDIAUYKMIYKW-MRVPVSSYSA-N 0 0 225.273 1.151 10 0 BDAERN Cn1ncc([C@@H]2NCCc3ccoc32)c1Cl ZINC000712430741 537786496 /nfs/dbraw/zinc/78/64/96/537786496.db2.gz JAGHXEUOTHHDLG-VIFPVBQESA-N 0 0 237.690 1.902 10 0 BDAERN Nc1cnn(C[C@H]2CCC3(CCC3)O2)c1 ZINC000712513241 537786681 /nfs/dbraw/zinc/78/66/81/537786681.db2.gz XBRGYBUGMOUOMG-SNVBAGLBSA-N 0 0 207.277 1.567 10 0 BDAERN COC(=O)c1c(N)c(F)cc(C)c1F ZINC000234636024 343620463 /nfs/dbraw/zinc/62/04/63/343620463.db2.gz MTNRSXVZJDACAS-UHFFFAOYSA-N 0 0 201.172 1.642 10 0 BDAERN CNc1nccc(S[C@H](C)[C@H](C)O)n1 ZINC000234616532 343610520 /nfs/dbraw/zinc/61/05/20/343610520.db2.gz BZCZNJUFUCPSDG-NKWVEPMBSA-N 0 0 213.306 1.380 10 0 BDAERN COC(=O)c1nn(CC(C)(C)C)cc1N ZINC000713206361 537797312 /nfs/dbraw/zinc/79/73/12/537797312.db2.gz ICVCRZIDZDKFQV-UHFFFAOYSA-N 0 0 211.265 1.298 10 0 BDAERN Cn1ccnc1[C@H]1NCCc2ccsc21 ZINC000712590216 537794937 /nfs/dbraw/zinc/79/49/37/537794937.db2.gz BQYGEBOCAOXKDI-VIFPVBQESA-N 0 0 219.313 1.717 10 0 BDAERN C[C@H]1CN(c2ncc(C=O)cn2)CCS1 ZINC000123540681 537795433 /nfs/dbraw/zinc/79/54/33/537795433.db2.gz MXCZQTCBJFXMEV-QMMMGPOBSA-N 0 0 223.301 1.231 10 0 BDAERN COC(=O)c1cc(F)ncc1OC(F)(F)F ZINC000309511715 343662222 /nfs/dbraw/zinc/66/22/22/343662222.db2.gz QGMHIJRRSUWEML-UHFFFAOYSA-N 0 0 239.124 1.906 10 0 BDAERN CCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000088022557 343693677 /nfs/dbraw/zinc/69/36/77/343693677.db2.gz YUECIRPEJGUXTP-JQWIXIFHSA-N 0 0 211.305 1.550 10 0 BDAERN CSCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000071552664 343694890 /nfs/dbraw/zinc/69/48/90/343694890.db2.gz DGBJFWIMPLMUOI-NXEZZACHSA-N 0 0 231.361 1.765 10 0 BDAERN CC(C)(CO)c1nnc2cc(Cl)ncn21 ZINC000054701362 343697495 /nfs/dbraw/zinc/69/74/95/343697495.db2.gz GPRNYFOAQNRUAE-UHFFFAOYSA-N 0 0 226.667 1.048 10 0 BDAERN C[C@H](O)[C@@H]1C[C@H](c2ccncc2)CCC1=O ZINC000214943180 349836951 /nfs/dbraw/zinc/83/69/51/349836951.db2.gz OEWMXNMMKVTZGI-WCQGTBRESA-N 0 0 219.284 1.915 10 0 BDAERN C[C@H]1CCC[C@H](C)N1NCC(C)(C)O ZINC000214945666 349838161 /nfs/dbraw/zinc/83/81/61/349838161.db2.gz JGXOOFPOLLRDEY-UWVGGRQHSA-N 0 0 200.326 1.525 10 0 BDAERN COC1(Cc2nnc(Cl)o2)CCC1 ZINC000234879874 343683645 /nfs/dbraw/zinc/68/36/45/343683645.db2.gz AEJGRGSDBBTBQI-UHFFFAOYSA-N 0 0 202.641 1.835 10 0 BDAERN CNc1nnc(-c2cscc2C)n1C ZINC000159004949 346957257 /nfs/dbraw/zinc/95/72/57/346957257.db2.gz VKUGDFIJBJDUFY-UHFFFAOYSA-N 0 0 208.290 1.894 10 0 BDAERN CC(=O)N1CC[C@@H](O)c2cc(C)ccc21 ZINC000062550194 343742557 /nfs/dbraw/zinc/74/25/57/343742557.db2.gz VKFVUHMWRUJBAC-GFCCVEGCSA-N 0 0 205.257 1.785 10 0 BDAERN CN(c1ccccc1)S(=O)(=O)n1ccnc1 ZINC000199921858 343710233 /nfs/dbraw/zinc/71/02/33/343710233.db2.gz GAANFCJOTGTOAA-UHFFFAOYSA-N 0 0 237.284 1.112 10 0 BDAERN Nc1cc(Cl)c(Cl)cc1NCCO ZINC000059688448 343712641 /nfs/dbraw/zinc/71/26/41/343712641.db2.gz KPBOTSBPFJZTHS-UHFFFAOYSA-N 0 0 221.087 1.980 10 0 BDAERN CC1(CCS(=O)(=O)N2CCCOCC2)CC1 ZINC000335870811 344036587 /nfs/dbraw/zinc/03/65/87/344036587.db2.gz KGBBRMJBZPUARV-UHFFFAOYSA-N 0 0 247.360 1.229 10 0 BDAERN CS[C@@H]1CCCC[C@@H]1N1CCC(=O)C1 ZINC000235046544 343724998 /nfs/dbraw/zinc/72/49/98/343724998.db2.gz NKMSAEOYEKFPHS-WDEREUQCSA-N 0 0 213.346 1.935 10 0 BDAERN C[C@H](O)[C@@H]1CCCN1c1ncccc1N ZINC000409427966 343801973 /nfs/dbraw/zinc/80/19/73/343801973.db2.gz LHAXYJNMYGQZGR-WPRPVWTQSA-N 0 0 207.277 1.013 10 0 BDAERN [NH3+][C@@H]1CCCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000048837035 343782057 /nfs/dbraw/zinc/78/20/57/343782057.db2.gz XYMLUDZIXNJMOT-GFCCVEGCSA-N 0 0 234.299 1.308 10 0 BDAERN O=C([O-])Cc1nccn1-c1ccccc1 ZINC000107370136 343785690 /nfs/dbraw/zinc/78/56/90/343785690.db2.gz WIFJPTUHKTVWMD-UHFFFAOYSA-N 0 0 202.213 1.499 10 0 BDAERN O=Cc1cnn(CC2CC(F)(F)C2)c1 ZINC000307613196 343790127 /nfs/dbraw/zinc/79/01/27/343790127.db2.gz LMDWYTSBGDIBTI-UHFFFAOYSA-N 0 0 200.188 1.741 10 0 BDAERN Cc1cccn(Cc2nnsc2Cl)c1=O ZINC000062986024 349863787 /nfs/dbraw/zinc/86/37/87/349863787.db2.gz LCAOHDWXWXZTCS-UHFFFAOYSA-N 0 0 241.703 1.710 10 0 BDAERN CC1(C)C[C@H](n2cnc(N)n2)C(C)(C)O1 ZINC000167885822 537814586 /nfs/dbraw/zinc/81/45/86/537814586.db2.gz ZFFAJKTXTXVZEM-ZETCQYMHSA-N 0 0 210.281 1.379 10 0 BDAERN CC(C)(C)OC(=O)N1CC2(C[C@@H]2CO)C1 ZINC000215257895 343792617 /nfs/dbraw/zinc/79/26/17/343792617.db2.gz ZXSCXCSUDLDROE-MRVPVSSYSA-N 0 0 213.277 1.236 10 0 BDAERN CO[C@@H]1CCN(c2cc(Cl)ncn2)C1 ZINC000300042084 343796778 /nfs/dbraw/zinc/79/67/78/343796778.db2.gz NAFIJYRJZVCLKV-SSDOTTSWSA-N 0 0 213.668 1.355 10 0 BDAERN Nc1ccccc1N1C[C@@H]2CCC[C@]2(CO)C1 ZINC000409426607 343798486 /nfs/dbraw/zinc/79/84/86/343798486.db2.gz CMQGOQRKBNFPJB-SMDDNHRTSA-N 0 0 232.327 1.868 10 0 BDAERN O=Cc1nnn2c1CO[C@H](c1ccsc1)C2 ZINC000409426749 343798967 /nfs/dbraw/zinc/79/89/67/343798967.db2.gz GCXFOZJZAAJYEG-JTQLQIEISA-N 0 0 235.268 1.424 10 0 BDAERN O=c1cc(COc2ccc(F)cc2)nc[nH]1 ZINC000409428275 343803222 /nfs/dbraw/zinc/80/32/22/343803222.db2.gz DOCVFZUTRRYPDO-UHFFFAOYSA-N 0 0 220.203 1.900 10 0 BDAERN CSc1nc(-c2cnc(C)cn2)cc(=O)[nH]1 ZINC000409427582 343801088 /nfs/dbraw/zinc/80/10/88/343801088.db2.gz AQYBVZPSYATTRH-UHFFFAOYSA-N 0 0 234.284 1.670 10 0 BDAERN O=Cc1cn(C2Cc3ccccc3C2)nn1 ZINC000409427611 343801263 /nfs/dbraw/zinc/80/12/63/343801263.db2.gz WKOYJJNBGHSSLK-UHFFFAOYSA-N 0 0 213.240 1.431 10 0 BDAERN COc1ccc(CN2CC(C)(C)[C@H](O)C2=O)cc1 ZINC000409431264 343814195 /nfs/dbraw/zinc/81/41/95/343814195.db2.gz ISMFBXGHCHPAKF-GFCCVEGCSA-N 0 0 249.310 1.425 10 0 BDAERN Nc1ccc(N2C[C@@H]3CCC[C@@]3(CO)C2)nc1 ZINC000409425322 343818735 /nfs/dbraw/zinc/81/87/35/343818735.db2.gz AHYBBFVURLRRPO-GWCFXTLKSA-N 0 0 233.315 1.263 10 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223.272 1.867 10 0 BDAERN C[C@H]1C[C@](O)(c2ccncc2F)CS1 ZINC000157358447 345257438 /nfs/dbraw/zinc/25/74/38/345257438.db2.gz BUWZSMJRNJDLCP-OIBJUYFYSA-N 0 0 213.277 1.934 10 0 BDAERN CC(C)C1=NC2=N[C@H](C)C[C@H](C(F)F)N2N1 ZINC000720940414 537891272 /nfs/dbraw/zinc/89/12/72/537891272.db2.gz ITXZVUWWCHDPAH-RNFRBKRXSA-N 0 0 230.262 1.643 10 0 BDAERN COCN1c2ccc(Cl)cc2C(=O)C1=O ZINC000307264620 345314626 /nfs/dbraw/zinc/31/46/26/345314626.db2.gz XHPWGCVAWOAQRJ-UHFFFAOYSA-N 0 0 225.631 1.473 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N2CCCC[C@@H]2CCO)O1 ZINC000158291370 345316803 /nfs/dbraw/zinc/31/68/03/345316803.db2.gz AERDXSDBLHECAB-IJLUTSLNSA-N 0 0 241.331 1.317 10 0 BDAERN COCN1c2ccc(C)cc2C(=O)C1=O ZINC000307254079 345312026 /nfs/dbraw/zinc/31/20/26/345312026.db2.gz WUDODFQSOWPBIM-UHFFFAOYSA-N 0 0 205.213 1.128 10 0 BDAERN C[C@H](CO)CNc1ncc(Cl)cc1N ZINC000148231592 345368048 /nfs/dbraw/zinc/36/80/48/345368048.db2.gz TWJICWMLXWTMTJ-LURJTMIESA-N 0 0 215.684 1.358 10 0 BDAERN 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244.294 1.594 10 0 BDAERN CCC[C@H]1CC1(C(=O)OCC)C(=O)OCC ZINC000137568002 345847512 /nfs/dbraw/zinc/84/75/12/345847512.db2.gz FFUSAWHMLZTBMS-VIFPVBQESA-N 0 0 228.288 1.919 10 0 BDAERN OC[C@H]1C[C@H](OCc2ccccc2)C[C@@H]1O ZINC000137706227 345848303 /nfs/dbraw/zinc/84/83/03/345848303.db2.gz CDHBRQLLDDXCQF-AGIUHOORSA-N 0 0 222.284 1.335 10 0 BDAERN N#Cc1cccc(N)c1CC(=O)C1CC1 ZINC000218317797 345850820 /nfs/dbraw/zinc/85/08/20/345850820.db2.gz VNALQJHYFDXFDK-UHFFFAOYSA-N 0 0 200.241 1.662 10 0 BDAERN CCOC(=O)/C=C/NCc1ccccc1 ZINC000140164350 345852139 /nfs/dbraw/zinc/85/21/39/345852139.db2.gz CGQLWDYXYKGUCS-CMDGGOBGSA-N 0 0 205.257 1.853 10 0 BDAERN COC(=O)C1=C(O)CCc2cc(OC)ccc21 ZINC000140397563 345854500 /nfs/dbraw/zinc/85/45/00/345854500.db2.gz PEJXXLAIAAQBRT-GFCCVEGCSA-N 0 0 234.251 1.467 10 0 BDAERN CN(C)C(=O)Cc1ccc2nsnc2c1 ZINC000219455467 345859357 /nfs/dbraw/zinc/85/93/57/345859357.db2.gz BBXGEVPXZFCNKJ-UHFFFAOYSA-N 0 0 221.285 1.322 10 0 BDAERN CC(C)(C)[NH2+]CC(=O)c1ccc([O-])c(C=O)c1 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1.679 10 0 BDAERN O=C([C@@H]1COc2ccccc21)N1CC=CCN1 ZINC000628223837 345964923 /nfs/dbraw/zinc/96/49/23/345964923.db2.gz SUMMHZBODQHRLS-LLVKDONJSA-N 0 0 230.267 1.066 10 0 BDAERN NC(=S)c1cc(N2CCCC2)ccn1 ZINC000061811774 345952095 /nfs/dbraw/zinc/95/20/95/345952095.db2.gz SSIKVGXNPKSDKA-UHFFFAOYSA-N 0 0 207.302 1.316 10 0 BDAERN O=Cc1cc(N2CCC(O)CC2)cs1 ZINC000075548246 537929180 /nfs/dbraw/zinc/92/91/80/537929180.db2.gz KCRNKUORNWOXSA-UHFFFAOYSA-N 0 0 211.286 1.522 10 0 BDAERN Cc1ccc(F)c(C(=O)N2CC=CCN2)c1 ZINC000628224496 345966376 /nfs/dbraw/zinc/96/63/76/345966376.db2.gz QATRRNVBAUTITA-UHFFFAOYSA-N 0 0 220.247 1.651 10 0 BDAERN COCC(=O)C1=C(O)C(C)(C)CCCC1 ZINC000719283724 537932037 /nfs/dbraw/zinc/93/20/37/537932037.db2.gz DZOYOKAMJNMSOG-VIFPVBQESA-N 0 0 212.289 1.987 10 0 BDAERN CC(C)(C)CNC(=O)NCC[C@@H]1CCCO1 ZINC000074904378 346036647 /nfs/dbraw/zinc/03/66/47/346036647.db2.gz OAWNRBULAYNTTD-JTQLQIEISA-N 0 0 228.336 1.901 10 0 BDAERN C[C@H]1CN(Cc2ncccn2)CCS1 ZINC000191994733 346079212 /nfs/dbraw/zinc/07/92/12/346079212.db2.gz ZVLSNGKQPLFOHP-VIFPVBQESA-N 0 0 209.318 1.414 10 0 BDAERN CCOC(=O)c1cc2[nH]cc(OC)cc-2n1 ZINC000096320723 346112333 /nfs/dbraw/zinc/11/23/33/346112333.db2.gz FZIGNZVYYTYCHA-UHFFFAOYSA-N 0 0 220.228 1.748 10 0 BDAERN O=c1[nH]c(N[C@H]2CCCC[C@@H]2O)cs1 ZINC000149932965 346164632 /nfs/dbraw/zinc/16/46/32/346164632.db2.gz MDUPALWLORLBEX-BQBZGAKWSA-N 0 0 214.290 1.145 10 0 BDAERN CNS(=O)(=O)[C@H]1CCC(C)(C)C[C@@H]1C ZINC000669375446 537954285 /nfs/dbraw/zinc/95/42/85/537954285.db2.gz KMFRYUBRPYTGDR-IUCAKERBSA-N 0 0 219.350 1.750 10 0 BDAERN CNS(=O)(=O)CC[C@H](C)c1ccccc1 ZINC000669375431 537954350 /nfs/dbraw/zinc/95/43/50/537954350.db2.gz KFJZBRZVVVBPCC-JTQLQIEISA-N 0 0 227.329 1.729 10 0 BDAERN CC(=O)c1cnc([C@@H]2CCS(=O)(=O)C2)s1 ZINC000150254300 346169735 /nfs/dbraw/zinc/16/97/35/346169735.db2.gz LRJSAWIUOSBADM-SSDOTTSWSA-N 0 0 245.325 1.248 10 0 BDAERN CC(=O)c1cnc([C@H]2CCS(=O)(=O)C2)s1 ZINC000150254494 346169888 /nfs/dbraw/zinc/16/98/88/346169888.db2.gz LRJSAWIUOSBADM-ZETCQYMHSA-N 0 0 245.325 1.248 10 0 BDAERN Cc1nc2n(n1)[C@H](C(F)(F)F)CCN2 ZINC000235935396 346172585 /nfs/dbraw/zinc/17/25/85/346172585.db2.gz BPKIYCRJMZROBC-YFKPBYRVSA-N 0 0 206.171 1.506 10 0 BDAERN O=C(CCc1cccs1)N1CC=CCN1 ZINC000628226890 346174513 /nfs/dbraw/zinc/17/45/13/346174513.db2.gz INFZYYKSFFTCSO-UHFFFAOYSA-N 0 0 222.313 1.584 10 0 BDAERN CCc1ccc([C@@H](C)S(=O)(=O)NC)s1 ZINC000669375437 537954794 /nfs/dbraw/zinc/95/47/94/537954794.db2.gz KJPYFJVLCPGGJP-SSDOTTSWSA-N 0 0 233.358 1.921 10 0 BDAERN C=CS(=O)(=O)c1nc(CC)cs1 ZINC000061894809 346175055 /nfs/dbraw/zinc/17/50/55/346175055.db2.gz LUNCWAIXVUVFPM-UHFFFAOYSA-N 0 0 203.288 1.623 10 0 BDAERN Cc1cc(C)cc(C(=O)N2CC=CCN2)c1 ZINC000628227903 346176211 /nfs/dbraw/zinc/17/62/11/346176211.db2.gz XAZKHCIKXHONGR-UHFFFAOYSA-N 0 0 216.284 1.820 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@@H](C)C[C@@H]1C ZINC000669375018 537951885 /nfs/dbraw/zinc/95/18/85/537951885.db2.gz 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BDAERN CC[C@@H](c1ccccc1OC)S(=O)(=O)NC ZINC000669375811 537957486 /nfs/dbraw/zinc/95/74/86/537957486.db2.gz VOEBAKHHPQYKDT-NSHDSACASA-N 0 0 243.328 1.696 10 0 BDAERN Nc1cnc(Cl)nc1NC1CC=CC1 ZINC000236359735 346229559 /nfs/dbraw/zinc/22/95/59/346229559.db2.gz ZFUQCVJNRABDNK-UHFFFAOYSA-N 0 0 210.668 1.843 10 0 BDAERN CNS(=O)(=O)C(CC(C)C)CC(C)C ZINC000669375755 537957591 /nfs/dbraw/zinc/95/75/91/537957591.db2.gz SYTIZRYVTLNOQR-UHFFFAOYSA-N 0 0 221.366 1.996 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCC(C)(C)CC1 ZINC000669375758 537957795 /nfs/dbraw/zinc/95/77/95/537957795.db2.gz TXLAXCWPUGGYPC-SECBINFHSA-N 0 0 219.350 1.895 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC(C)(C)CC1 ZINC000669375759 537957835 /nfs/dbraw/zinc/95/78/35/537957835.db2.gz TXLAXCWPUGGYPC-VIFPVBQESA-N 0 0 219.350 1.895 10 0 BDAERN Nc1nc(OC2CCC2)c(F)cc1F ZINC000236384397 346233549 /nfs/dbraw/zinc/23/35/49/346233549.db2.gz VBDXLDGYVDHGMD-UHFFFAOYSA-N 0 0 200.188 1.873 10 0 BDAERN CSCC[C@H](N)C(=O)OCc1ccccc1 ZINC000034239646 346233734 /nfs/dbraw/zinc/23/37/34/346233734.db2.gz BVEZTLFYEZBHOB-NSHDSACASA-N 0 0 239.340 1.810 10 0 BDAERN Cc1cccc(C(=O)N(CCO)C(C)C)c1N ZINC000036798200 179006299 /nfs/dbraw/zinc/00/62/99/179006299.db2.gz YEQVDOKKZKFVNK-UHFFFAOYSA-N 0 0 236.315 1.420 10 0 BDAERN Cc1cccc(C(=O)N(CCCO)C(C)C)n1 ZINC000038099683 179006311 /nfs/dbraw/zinc/00/63/11/179006311.db2.gz OFKYHUKRIHOLCJ-UHFFFAOYSA-N 0 0 236.315 1.623 10 0 BDAERN O=C1C[C@H](c2cc(F)c(F)cc2F)N1 ZINC000236267546 346218080 /nfs/dbraw/zinc/21/80/80/346218080.db2.gz QKMFDNBKTXGUEH-MRVPVSSYSA-N 0 0 201.147 1.665 10 0 BDAERN O=C(Cc1ccccn1)[C@H]1CCCOC1 ZINC000062238268 346225488 /nfs/dbraw/zinc/22/54/88/346225488.db2.gz GDURTFTUGLSLMN-JTQLQIEISA-N 0 0 205.257 1.620 10 0 BDAERN COc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000034276279 346241164 /nfs/dbraw/zinc/24/11/64/346241164.db2.gz ZQIWFXNPHQZWEH-UHFFFAOYSA-N 0 0 203.581 1.962 10 0 BDAERN O=c1ccn(Cc2ccc(Cl)nn2)cc1 ZINC000167420568 346245350 /nfs/dbraw/zinc/24/53/50/346245350.db2.gz ARSAUDIAGKHTHO-UHFFFAOYSA-N 0 0 221.647 1.340 10 0 BDAERN O[C@@H](CNc1nsnc1Cl)C(F)(F)F ZINC000236525324 346246837 /nfs/dbraw/zinc/24/68/37/346246837.db2.gz MFLMNGRCNWFMNN-REOHCLBHSA-N 0 0 247.629 1.527 10 0 BDAERN CC[C@@H](c1ccccc1F)S(=O)(=O)NC ZINC000669375947 537959377 /nfs/dbraw/zinc/95/93/77/537959377.db2.gz ZQCMFTKENHSJMC-JTQLQIEISA-N 0 0 231.292 1.826 10 0 BDAERN O=Cc1cccc(F)c1N1CC[C@H](O)C1 ZINC000236557732 346249878 /nfs/dbraw/zinc/24/98/78/346249878.db2.gz WGGUXXIUFATAAX-VIFPVBQESA-N 0 0 209.220 1.209 10 0 BDAERN CNS(=O)(=O)Cc1ccc(Cl)c(OC)c1 ZINC000669376365 537960676 /nfs/dbraw/zinc/96/06/76/537960676.db2.gz PXXZABVRLCIGEE-UHFFFAOYSA-N 0 0 249.719 1.398 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC12CCC2 ZINC000669376176 537960727 /nfs/dbraw/zinc/96/07/27/537960727.db2.gz ILEDBRVYEXTFHM-QMMMGPOBSA-N 0 0 203.307 1.258 10 0 BDAERN CNS(=O)(=O)[C@@H]1c2ccccc2OC[C@@H]1C ZINC000669376438 537961056 /nfs/dbraw/zinc/96/10/56/537961056.db2.gz SJADRPHDCHKLCL-KWQFWETISA-N 0 0 241.312 1.305 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2C[C@@H]2C)c1N ZINC000052268081 179024344 /nfs/dbraw/zinc/02/43/44/179024344.db2.gz CMUJJIBJENROBU-WPRPVWTQSA-N 0 0 204.273 1.715 10 0 BDAERN Cc1cccc(C(=O)NC[C@H]2CCCCO2)c1N ZINC000042811304 179018069 /nfs/dbraw/zinc/01/80/69/179018069.db2.gz BYKGZRWMUUGXRD-LLVKDONJSA-N 0 0 248.326 1.876 10 0 BDAERN COC(=O)C(=O)[C@@H](N)c1ccc(Cl)cc1 ZINC000669376695 537962253 /nfs/dbraw/zinc/96/22/53/537962253.db2.gz INZYZFWVYRSRBM-QMMMGPOBSA-N 0 0 227.647 1.082 10 0 BDAERN Cc1cc(Cl)ccc1OS(N)(=O)=O ZINC000221602441 346277972 /nfs/dbraw/zinc/27/79/72/346277972.db2.gz WNRQUFJXJDETCO-UHFFFAOYSA-N 0 0 221.665 1.231 10 0 BDAERN C[C@@]1(C(=O)[O-])CCCN1c1cc[nH+]cc1 ZINC000034583510 347090293 /nfs/dbraw/zinc/09/02/93/347090293.db2.gz UYMRJXYCCVPEMN-NSHDSACASA-N 0 0 206.245 1.525 10 0 BDAERN CCC[C@H](CCO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300696701 346318658 /nfs/dbraw/zinc/31/86/58/346318658.db2.gz CZDLCVCTGMIALQ-FVCCEPFGSA-N 0 0 239.359 1.947 10 0 BDAERN Cc1cccc(C)c1OC[C@@](C)([NH3+])C(=O)[O-] ZINC000045509473 179047733 /nfs/dbraw/zinc/04/77/33/179047733.db2.gz PHHFQFZGOKSARM-GFCCVEGCSA-N 0 0 223.272 1.484 10 0 BDAERN Cc1cccc(C)c1CNC1=NCCO1 ZINC000002033448 179036415 /nfs/dbraw/zinc/03/64/15/179036415.db2.gz YUWNQHOSMXFBIK-UHFFFAOYSA-N 0 0 204.273 1.779 10 0 BDAERN OCC[C@@H]1CC[N@H+](Cc2ccncc2)C1 ZINC000161626259 346344978 /nfs/dbraw/zinc/34/49/78/346344978.db2.gz ZGUOFCYKCVVZPL-LBPRGKRZSA-N 0 0 206.289 1.286 10 0 BDAERN Cc1cccc(CC(=O)N[C@H]2CCC[C@@H](O)C2)c1 ZINC000075156748 179052214 /nfs/dbraw/zinc/05/22/14/179052214.db2.gz STQGBBRNTCZWHS-UONOGXRCSA-N 0 0 247.338 1.957 10 0 BDAERN CSCC(=O)N1CCC[C@@H]1CCCO ZINC000052758018 346372130 /nfs/dbraw/zinc/37/21/30/346372130.db2.gz VNKGLYFHWGGWNB-SECBINFHSA-N 0 0 217.334 1.113 10 0 BDAERN Cc1cccc(CN(C)C(=O)[C@H]2CNC(=O)C2)c1 ZINC000110350964 179064400 /nfs/dbraw/zinc/06/44/00/179064400.db2.gz DWZNSXILHPUQJH-GFCCVEGCSA-N 0 0 246.310 1.090 10 0 BDAERN CCNC(=O)N1CCNc2ncccc2C1 ZINC000669378979 537974731 /nfs/dbraw/zinc/97/47/31/537974731.db2.gz RDTCZPWGCJHXHC-UHFFFAOYSA-N 0 0 220.276 1.039 10 0 BDAERN COCCCCC(=O)N1CCS[C@@H](C)C1 ZINC000171568747 346407753 /nfs/dbraw/zinc/40/77/53/346407753.db2.gz ZTWBCYZSFMYUPE-JTQLQIEISA-N 0 0 231.361 1.767 10 0 BDAERN CC(C)(C)OC(=O)c1cnn2ccc(N)cc12 ZINC000725241160 537976998 /nfs/dbraw/zinc/97/69/98/537976998.db2.gz ACUDEWZEBZKNGK-UHFFFAOYSA-N 0 0 233.271 1.872 10 0 BDAERN Cc1cc(C)cc([C@H](C)S(N)(=O)=O)c1 ZINC000148530828 537977813 /nfs/dbraw/zinc/97/78/13/537977813.db2.gz RKMFNJZEQPYFHD-VIFPVBQESA-N 0 0 213.302 1.653 10 0 BDAERN CCC[C@@H]([NH2+]CC(F)(F)CC)C(=O)[O-] ZINC000641791306 362730178 /nfs/dbraw/zinc/73/01/78/362730178.db2.gz CUSRMJUTNLTIPL-SSDOTTSWSA-N 0 0 209.236 1.875 10 0 BDAERN c1ccc(OCCC2OCCCO2)cc1 ZINC000575154884 346436633 /nfs/dbraw/zinc/43/66/33/346436633.db2.gz OCOLUGHRZASRCX-UHFFFAOYSA-N 0 0 207.249 1.969 10 0 BDAERN Cn1cc(-c2cc3c(Cl)nccn3n2)cn1 ZINC000669379724 537980807 /nfs/dbraw/zinc/98/08/07/537980807.db2.gz 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Cc1cccc(N)c1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000035734270 179118963 /nfs/dbraw/zinc/11/89/63/179118963.db2.gz NUKIOLSVLXKVMR-CMPLNLGQSA-N 0 0 248.326 1.875 10 0 BDAERN COCC(C)(C)Nc1ncncc1Cl ZINC000163647421 346570236 /nfs/dbraw/zinc/57/02/36/346570236.db2.gz RLKPXKZPRQKDRX-UHFFFAOYSA-N 0 0 215.684 1.967 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)N[C@@H]1C[C@H]1C ZINC000052272300 179120514 /nfs/dbraw/zinc/12/05/14/179120514.db2.gz KTOLHLGNBSXAST-PSASIEDQSA-N 0 0 240.328 1.264 10 0 BDAERN Cc1cccc(N)c1NC(=O)[C@H]1CCOC1 ZINC000040941378 179121072 /nfs/dbraw/zinc/12/10/72/179121072.db2.gz WUJLWIBNZPHVRI-VIFPVBQESA-N 0 0 220.272 1.552 10 0 BDAERN C[C@H](NC(=O)[C@H]1CC1(C)C)[C@H]1CCCO1 ZINC000163782155 346576204 /nfs/dbraw/zinc/57/62/04/346576204.db2.gz NJNOQAUBNHLTCY-IVZWLZJFSA-N 0 0 211.305 1.716 10 0 BDAERN CO[C@@H](C)c1nnc2cncc(Cl)n21 ZINC000163853887 346580084 /nfs/dbraw/zinc/58/00/84/346580084.db2.gz XIERAFIKSCJUTD-YFKPBYRVSA-N 0 0 212.640 1.485 10 0 BDAERN CO[C@@H](C)C1N=NC(=S)N1C(C)C 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/nfs/dbraw/zinc/62/24/26/346622426.db2.gz ZTVURKNRGPBQQS-PSASIEDQSA-N 0 0 248.369 1.276 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1CCC[C@H](O)C1 ZINC000300408289 346612839 /nfs/dbraw/zinc/61/28/39/346612839.db2.gz TUOXBZZPCNEUHY-RHYQMDGZSA-N 0 0 241.331 1.079 10 0 BDAERN Cc1cccc(N)c1C(=O)N1CCO[C@@H](C)C1 ZINC000022213175 179119609 /nfs/dbraw/zinc/11/96/09/179119609.db2.gz XHIGGYGQDWZUKU-JTQLQIEISA-N 0 0 234.299 1.438 10 0 BDAERN Cc1cccc(N)c1C(=O)NC1(CO)CCCC1 ZINC000053043948 179119753 /nfs/dbraw/zinc/11/97/53/179119753.db2.gz OIRGUGKCOAQCNY-UHFFFAOYSA-N 0 0 248.326 1.612 10 0 BDAERN Ic1ccc2cnccn12 ZINC000585672654 346652448 /nfs/dbraw/zinc/65/24/48/346652448.db2.gz IYJPZEYPDMLYLC-UHFFFAOYSA-N 0 0 244.035 1.939 10 0 BDAERN CC[C@@H](C)n1cnc(Cl)c(N)c1=O ZINC000164767842 346624105 /nfs/dbraw/zinc/62/41/05/346624105.db2.gz OGVGMDKNORWQIY-RXMQYKEDSA-N 0 0 201.657 1.450 10 0 BDAERN C[C@@H]1CC[C@@H]([N@@H+]2CC[C@](C)(C(=O)[O-])C2)C1 ZINC000227824577 346624951 /nfs/dbraw/zinc/62/49/51/346624951.db2.gz XMOVKVRIFXNHKJ-FOGDFJRCSA-N 0 0 211.305 1.972 10 0 BDAERN Cc1cccc(NC(=O)Cn2ccnc2C=O)c1 ZINC000060280888 179131468 /nfs/dbraw/zinc/13/14/68/179131468.db2.gz CCWGXTRZSAVJOD-UHFFFAOYSA-N 0 0 243.266 1.643 10 0 BDAERN O=c1c(Cl)nccn1C[C@@H]1CCCO1 ZINC000165089555 346639148 /nfs/dbraw/zinc/63/91/48/346639148.db2.gz XVLHRCOWSRJTNN-ZETCQYMHSA-N 0 0 214.652 1.076 10 0 BDAERN CC(C)(C)C(=O)NC[C@H](N)C(F)(F)F ZINC000669380075 537985754 /nfs/dbraw/zinc/98/57/54/537985754.db2.gz HSQGUIFEEVKIOA-YFKPBYRVSA-N 0 0 212.215 1.038 10 0 BDAERN Cc1cccc(NC(=O)c2csc(N)n2)n1 ZINC000055185216 179142784 /nfs/dbraw/zinc/14/27/84/179142784.db2.gz PVSUDHCWLGGYJN-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN Cc1[nH]nc(C(=O)Nc2cccc(C)n2)c1N ZINC000050305502 179142903 /nfs/dbraw/zinc/14/29/03/179142903.db2.gz XILZKNBESYKKPL-UHFFFAOYSA-N 0 0 231.259 1.256 10 0 BDAERN CC(=O)N1C[C@]2(C[C@H]3O[C@H]3C2)[C@H]1C1CC1 ZINC000669380109 537985370 /nfs/dbraw/zinc/98/53/70/537985370.db2.gz 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BDAERN Cc1cccc(OCC(=O)N[C@@H](C)CO)c1C ZINC000035204859 179163277 /nfs/dbraw/zinc/16/32/77/179163277.db2.gz AGDJWFJGGVOTTA-JTQLQIEISA-N 0 0 237.299 1.179 10 0 BDAERN Cc1cccc(OCC(=O)N[C@H](C)CO)c1C ZINC000035204860 179163702 /nfs/dbraw/zinc/16/37/02/179163702.db2.gz AGDJWFJGGVOTTA-SNVBAGLBSA-N 0 0 237.299 1.179 10 0 BDAERN COc1c(C)cn2cc(C(=O)N(C)C)ccc12 ZINC000098206319 346797669 /nfs/dbraw/zinc/79/76/69/346797669.db2.gz DXMUNHBOKQLWPZ-UHFFFAOYSA-N 0 0 232.283 1.958 10 0 BDAERN Cc1cccc(N[C@]2(C(=O)[O-])CC[N@@H+](C)C2)c1 ZINC000061991416 179158484 /nfs/dbraw/zinc/15/84/84/179158484.db2.gz OXRHCPOLBGFLMR-CYBMUJFWSA-N 0 0 234.299 1.566 10 0 BDAERN Cc1cccc(O[C@@H]2CCCCNC2=O)c1N ZINC000035283522 179174443 /nfs/dbraw/zinc/17/44/43/179174443.db2.gz BSWQYLOVUOKAIU-LLVKDONJSA-N 0 0 234.299 1.625 10 0 BDAERN Cc1cccc(Oc2nccnc2C(=N)N)c1 ZINC000054380392 179176195 /nfs/dbraw/zinc/17/61/95/179176195.db2.gz ATIFSWQGSSETMU-UHFFFAOYSA-N 0 0 228.255 1.861 10 0 BDAERN CC(C)N1C2=NCCN2C(=O)c2ccccc21 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ZINC000252750523 347371458 /nfs/dbraw/zinc/37/14/58/347371458.db2.gz FZNIHNLOKYFOKF-MFDAYCCISA-N 0 0 211.305 1.308 10 0 BDAERN CN(C)Nc1nc(Cl)nnc1Cl ZINC000149620890 347380990 /nfs/dbraw/zinc/38/09/90/347380990.db2.gz VYRRYWYBYXIGDE-UHFFFAOYSA-N 0 0 208.052 1.067 10 0 BDAERN COC[C@H]1CNc2cc(Cl)cnc2N1 ZINC000149622455 347381570 /nfs/dbraw/zinc/38/15/70/347381570.db2.gz XKVNRDZKSGVSSC-SSDOTTSWSA-N 0 0 213.668 1.587 10 0 BDAERN Cc1cccc2c1NC(=O)C21O[C@H](C)[C@@H](C)O1 ZINC000026463582 179219812 /nfs/dbraw/zinc/21/98/12/179219812.db2.gz NHYYKPAIMYJECH-RKDXNWHRSA-N 0 0 233.267 1.924 10 0 BDAERN Cc1cc(=O)c(O)cn1-c1cccc2[nH]cnc21 ZINC000145442609 347388319 /nfs/dbraw/zinc/38/83/19/347388319.db2.gz VWVZXDXHWWKDBO-UHFFFAOYSA-N 0 0 241.250 1.728 10 0 BDAERN CCCCc1c(C)[nH]n2cnnc2c1=O ZINC000616567820 347434915 /nfs/dbraw/zinc/43/49/15/347434915.db2.gz BUEAXSNNZPUSNM-UHFFFAOYSA-N 0 0 206.249 1.481 10 0 BDAERN Cc1ccccc1-c1ccc2n[nH]c(=O)n2n1 ZINC000070458887 179236362 /nfs/dbraw/zinc/23/63/62/179236362.db2.gz SYKGEPSWJOQCOB-UHFFFAOYSA-N 0 0 226.239 1.393 10 0 BDAERN O=C([O-])[C@@H]1CCC[N@@H+]([C@H]2CCCSC2)C1 ZINC000250999142 362831288 /nfs/dbraw/zinc/83/12/88/362831288.db2.gz DIFZBXHVNFXQOG-ZJUUUORDSA-N 0 0 229.345 1.679 10 0 BDAERN Cc1ccccc1N1C(=S)N=NC1CO ZINC000085346246 179241690 /nfs/dbraw/zinc/24/16/90/179241690.db2.gz VLQFLNUNAHWNGI-UHFFFAOYSA-N 0 0 221.285 1.357 10 0 BDAERN Cc1ccccc1-c1nnc(S(C)(=O)=O)o1 ZINC000103220184 179239838 /nfs/dbraw/zinc/23/98/38/179239838.db2.gz POUNWPYJZWGMHB-UHFFFAOYSA-N 0 0 238.268 1.449 10 0 BDAERN Nc1nc(NC2CC2)nn1Cc1ccccc1 ZINC000149744939 347508162 /nfs/dbraw/zinc/50/81/62/347508162.db2.gz UYBOWIQCLTVGBJ-UHFFFAOYSA-N 0 0 229.287 1.483 10 0 BDAERN Cc1ccccc1C(=O)NCC(N)=S ZINC000040349445 179250147 /nfs/dbraw/zinc/25/01/47/179250147.db2.gz QBZKIQQZYHGTQK-UHFFFAOYSA-N 0 0 208.286 1.011 10 0 BDAERN CC[C@@H](NC(=O)CNCC(F)(F)F)C(C)C ZINC000082403636 347518302 /nfs/dbraw/zinc/51/83/02/347518302.db2.gz FEIALGUCKHKOHH-MRVPVSSYSA-N 0 0 240.269 1.689 10 0 BDAERN Oc1ccc(F)cc1C1N=NC(=S)N1 ZINC000149988271 347579610 /nfs/dbraw/zinc/57/96/10/347579610.db2.gz SRNFEVFKPPGWRG-UHFFFAOYSA-N 0 0 211.221 1.605 10 0 BDAERN Cc1ccccc1CCc1nnc(N)o1 ZINC000028531698 179267402 /nfs/dbraw/zinc/26/74/02/179267402.db2.gz XHPBJZYWLVVILP-UHFFFAOYSA-N 0 0 203.245 1.745 10 0 BDAERN Cc1ccccc1CNC(=O)c1cc(N)c[nH]1 ZINC000048265735 179279525 /nfs/dbraw/zinc/27/95/25/179279525.db2.gz PTXDNNZSDQNHQN-UHFFFAOYSA-N 0 0 229.283 1.835 10 0 BDAERN Cc1ccccc1C[C@H](CO)NC(=O)N(C)C ZINC000188260934 179292364 /nfs/dbraw/zinc/29/23/64/179292364.db2.gz AHJPTSCTRQZHPC-GFCCVEGCSA-N 0 0 236.315 1.170 10 0 BDAERN Cc1ccccc1Cc1c(C)nc(N)[nH]c1=O ZINC000072417261 179293150 /nfs/dbraw/zinc/29/31/50/179293150.db2.gz SZPIZJIJKQHEIA-UHFFFAOYSA-N 0 0 229.283 1.560 10 0 BDAERN Cc1ccccc1NC(=O)[C@H](C)C(N)=S ZINC000044832920 179301525 /nfs/dbraw/zinc/30/15/25/179301525.db2.gz GGXLMGTWWASHKX-MRVPVSSYSA-N 0 0 222.313 1.856 10 0 BDAERN 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/nfs/dbraw/zinc/07/91/41/188079141.db2.gz LXYAALPCXMXJOY-UHFFFAOYSA-N 0 0 205.257 1.428 10 0 BDAERN CC(=O)Nc1ccc2ncc(C(C)=O)c(O)c2c1 ZINC000040176339 188083481 /nfs/dbraw/zinc/08/34/81/188083481.db2.gz ACNQQEOMYAWVPC-UHFFFAOYSA-N 0 0 244.250 1.689 10 0 BDAERN CC(C)[C@H](C)NC(=O)N1CCOC2(CCC2)C1 ZINC000124586629 188084061 /nfs/dbraw/zinc/08/40/61/188084061.db2.gz FTMSJGASGNVSCR-NSHDSACASA-N 0 0 240.347 1.995 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)c1ccsc1 ZINC000268759074 188089143 /nfs/dbraw/zinc/08/91/43/188089143.db2.gz VCOXQGMIESGTOX-SECBINFHSA-N 0 0 227.329 1.885 10 0 BDAERN CC(C)CNS(=O)(=O)NCc1ccccc1 ZINC000272603422 188090935 /nfs/dbraw/zinc/09/09/35/188090935.db2.gz YATOWSXYFXMDJQ-UHFFFAOYSA-N 0 0 242.344 1.267 10 0 BDAERN CC(=O)CC(=O)NCCc1c[nH]c2ccccc12 ZINC000019408625 188098341 /nfs/dbraw/zinc/09/83/41/188098341.db2.gz QXTIXTYZBXHVPX-UHFFFAOYSA-N 0 0 244.294 1.806 10 0 BDAERN COc1cc(Br)c(CO)cc1O ZINC000002580746 188100664 /nfs/dbraw/zinc/10/06/64/188100664.db2.gz 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Cc1cc(C)n(-c2ccc(C(N)=S)cn2)n1 ZINC000019504073 188107636 /nfs/dbraw/zinc/10/76/36/188107636.db2.gz VXHUWXMGFFZLOF-UHFFFAOYSA-N 0 0 232.312 1.518 10 0 BDAERN CC(=O)CC(=O)Nc1cccc(C(=O)N(C)C)c1 ZINC000019411623 188107690 /nfs/dbraw/zinc/10/76/90/188107690.db2.gz OWTOXWRCIKOPCT-UHFFFAOYSA-N 0 0 248.282 1.306 10 0 BDAERN NC(=S)c1ccc(F)c(Cn2cccn2)c1 ZINC000019508722 188107905 /nfs/dbraw/zinc/10/79/05/188107905.db2.gz JSFUWQXXYUIFER-UHFFFAOYSA-N 0 0 235.287 1.705 10 0 BDAERN CSc1ccc(N[C@@H](C)C(N)=O)cc1 ZINC000020310413 188108426 /nfs/dbraw/zinc/10/84/26/188108426.db2.gz RCMLTLBLWQMFOX-ZETCQYMHSA-N 0 0 210.302 1.694 10 0 BDAERN Cc1ccc(/C=C/C(=O)NCCCO)c(C)c1 ZINC000035201161 188111450 /nfs/dbraw/zinc/11/14/50/188111450.db2.gz VKDJOQBVCACCGG-VOTSOKGWSA-N 0 0 233.311 1.815 10 0 BDAERN CC(C)(CO)NC(=O)c1ccc(N)cc1Cl ZINC000035598981 188111483 /nfs/dbraw/zinc/11/14/83/188111483.db2.gz VOOBWIPPNOCJCK-UHFFFAOYSA-N 0 0 242.706 1.423 10 0 BDAERN CC(C)Cc1noc(C[NH2+]CCCC(=O)[O-])n1 ZINC000035423219 188111832 /nfs/dbraw/zinc/11/18/32/188111832.db2.gz NZBJFTJMXIWOOL-UHFFFAOYSA-N 0 0 241.291 1.223 10 0 BDAERN Cc1nn(C)c(C)c1-c1nsc(N)n1 ZINC000036753255 188112806 /nfs/dbraw/zinc/11/28/06/188112806.db2.gz QQFLQJKZEIQXHD-UHFFFAOYSA-N 0 0 209.278 1.138 10 0 BDAERN CC(C)N(CCO)C(=O)c1ccc(F)c(N)c1 ZINC000036798345 188112996 /nfs/dbraw/zinc/11/29/96/188112996.db2.gz DVUBEFGBJMQZIP-UHFFFAOYSA-N 0 0 240.278 1.251 10 0 BDAERN CC(C)N(C)S(=O)(=O)Cc1cccc(N)c1 ZINC000037053040 188113084 /nfs/dbraw/zinc/11/30/84/188113084.db2.gz FODIFYKUIDZYIA-UHFFFAOYSA-N 0 0 242.344 1.439 10 0 BDAERN C[C@@H](Nc1ccc(=O)n(C)c1)c1cccnc1 ZINC000037785385 188114573 /nfs/dbraw/zinc/11/45/73/188114573.db2.gz BOKHJHRJYRBJHK-SNVBAGLBSA-N 0 0 229.283 1.953 10 0 BDAERN Cc1ccc(/C=C/C(=O)NCc2cn[nH]c2)o1 ZINC000038006809 188115689 /nfs/dbraw/zinc/11/56/89/188115689.db2.gz YSXDEDUTNZFUGM-SNAWJCMRSA-N 0 0 231.255 1.641 10 0 BDAERN Cc1ccc(Br)c2ncnn21 ZINC000038538076 188116588 /nfs/dbraw/zinc/11/65/88/188116588.db2.gz 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SEXDJUNOQKVSGM-NXEZZACHSA-N 0 0 237.274 1.669 10 0 BDAERN CO[C@H]1C[C@@H](CO)N(Cc2csc(C)n2)C1 ZINC000309802924 384627498 /nfs/dbraw/zinc/62/74/98/384627498.db2.gz WWBWKVGIZLUZTA-QWRGUYRKSA-N 0 0 242.344 1.033 10 0 BDAERN CC(=O)c1ccc(=O)[nH]c1/C=C\N(C)C ZINC000100255986 384628225 /nfs/dbraw/zinc/62/82/25/384628225.db2.gz FLJCJGRJHJFVGA-SREVYHEPSA-N 0 0 206.245 1.110 10 0 BDAERN CNc1n[nH]c2ccc(C(=O)OC)cc21 ZINC000098179048 384599711 /nfs/dbraw/zinc/59/97/11/384599711.db2.gz HHWIDMOVARJDLR-UHFFFAOYSA-N 0 0 205.217 1.391 10 0 BDAERN O=c1cc(O)nc(-c2ccccc2)s1 ZINC000101110617 384663161 /nfs/dbraw/zinc/66/31/61/384663161.db2.gz BMKLOJBWXMRWRE-UHFFFAOYSA-N 0 0 205.238 1.876 10 0 BDAERN O=Cc1cc2nccn2cc1Br ZINC000082361009 384674990 /nfs/dbraw/zinc/67/49/90/384674990.db2.gz HZTWTFMLGGCMJC-UHFFFAOYSA-N 0 0 225.045 1.909 10 0 BDAERN Cc1ccc([C@H](C)N[C@@H](C)CS(C)(=O)=O)o1 ZINC000081899633 384639906 /nfs/dbraw/zinc/63/99/06/384639906.db2.gz XEJDOLDBBVDLMQ-WPRPVWTQSA-N 0 0 245.344 1.672 10 0 BDAERN C[C@@H](COCc1ccccc1)NC(=O)N(C)C ZINC000172971830 384642403 /nfs/dbraw/zinc/64/24/03/384642403.db2.gz QVHSMNJVCYVCNH-NSHDSACASA-N 0 0 236.315 1.863 10 0 BDAERN C[C@@H]1C[C@H](C(=O)NC2CCCCC2)CC(=O)N1 ZINC000408163105 384642439 /nfs/dbraw/zinc/64/24/39/384642439.db2.gz BBMABLUDIRIGLC-ZJUUUORDSA-N 0 0 238.331 1.350 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@H](c2ccc(F)cc2)C1 ZINC000082163290 384646384 /nfs/dbraw/zinc/64/63/84/384646384.db2.gz JLTMRFHFZQLOSQ-NXEZZACHSA-N 0 0 223.247 1.603 10 0 BDAERN Cc1cc(C(N)=O)c(Br)cc1O ZINC000575692837 384650311 /nfs/dbraw/zinc/65/03/11/384650311.db2.gz NMMMYOFZCQAJNY-UHFFFAOYSA-N 0 0 230.061 1.562 10 0 BDAERN O=C1CN2C=C(Br)C=CC2=N1 ZINC000100721234 384651608 /nfs/dbraw/zinc/65/16/08/384651608.db2.gz VYYVCMUTKXKESY-UHFFFAOYSA-N 0 0 213.034 1.033 10 0 BDAERN Cc1ccc([C@H]2CCCCN2CC(N)=O)o1 ZINC000124614016 384658592 /nfs/dbraw/zinc/65/85/92/384658592.db2.gz SBNWJWBMGZWPEY-SNVBAGLBSA-N 0 0 222.288 1.600 10 0 BDAERN CCn1c(C)nnc1CN(C)[C@@H]1CCSC1 ZINC000162659795 384659713 /nfs/dbraw/zinc/65/97/13/384659713.db2.gz NRPJDLCAJOIZTQ-SNVBAGLBSA-N 0 0 240.376 1.544 10 0 BDAERN CCOc1c(F)cc(CC)cc1C(N)=O ZINC000575694971 384661677 /nfs/dbraw/zinc/66/16/77/384661677.db2.gz GSHFYBADJQXVRE-UHFFFAOYSA-N 0 0 211.236 1.886 10 0 BDAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC1CCCC1 ZINC000643877846 384725043 /nfs/dbraw/zinc/72/50/43/384725043.db2.gz AZBVGJZTYRGRSU-ZDUSSCGKSA-N 0 0 241.331 1.742 10 0 BDAERN C[C@@H]1C[C@@H](O)CN(C(=O)N2CCCCCC2)C1 ZINC000401485431 384699011 /nfs/dbraw/zinc/69/90/11/384699011.db2.gz CIWBLNHUJNEEMF-VXGBXAGGSA-N 0 0 240.347 1.685 10 0 BDAERN CCCCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643879993 384721075 /nfs/dbraw/zinc/72/10/75/384721075.db2.gz DYUKEKHLVAYDLD-LBPRGKRZSA-N 0 0 229.320 1.742 10 0 BDAERN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CC1CCC1 ZINC000643879013 384721194 /nfs/dbraw/zinc/72/11/94/384721194.db2.gz ITKVKDHUHYSVJV-GFCCVEGCSA-N 0 0 227.304 1.352 10 0 BDAERN COC[C@@H](C)C(=O)NCCCc1c[nH]nc1C ZINC000103521340 384778124 /nfs/dbraw/zinc/77/81/24/384778124.db2.gz FTVKBKCCXLLWMR-SECBINFHSA-N 0 0 239.319 1.049 10 0 BDAERN Cc1n[nH]c(C)c1CC(=O)N[C@@H]1C[C@@H]1C ZINC000102942709 384739292 /nfs/dbraw/zinc/73/92/92/384739292.db2.gz YNGANNJQJZVGCI-QUBYGPBYSA-N 0 0 207.277 1.094 10 0 BDAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@@H]1CCC[C@@H](O)C1 ZINC000648156692 384748603 /nfs/dbraw/zinc/74/86/03/384748603.db2.gz WJPJODVWQVFTMM-MLGHIDQZSA-N 0 0 237.343 1.842 10 0 BDAERN C[C@H](NC(=O)[C@H]1CCC[C@H]1C)c1nc[nH]n1 ZINC000300396038 384751173 /nfs/dbraw/zinc/75/11/73/384751173.db2.gz VCQMTHGYYYYDMN-VGMNWLOBSA-N 0 0 222.292 1.418 10 0 BDAERN CC(C)c1nc([C@@H]([NH3+])C(=O)[O-])cs1 ZINC000083283470 384759715 /nfs/dbraw/zinc/75/97/15/384759715.db2.gz LMSUOTUIMWIOTD-ZCFIWIBFSA-N 0 0 200.263 1.351 10 0 BDAERN COC[C@H](C)C(=O)OCCCc1ccncc1 ZINC000103357972 384764172 /nfs/dbraw/zinc/76/41/72/384764172.db2.gz CUSUCOHUYLCFTH-NSHDSACASA-N 0 0 237.299 1.840 10 0 BDAERN COC[C@H](C)C(=O)NCCc1cccc(C)c1 ZINC000103389546 384768268 /nfs/dbraw/zinc/76/82/68/384768268.db2.gz CBEBPIQCRTVBGK-LBPRGKRZSA-N 0 0 235.327 1.936 10 0 BDAERN CCCC[N@H+](C)Cc1oncc1C(=O)[O-] ZINC000077055649 384769672 /nfs/dbraw/zinc/76/96/72/384769672.db2.gz KDMIFZUTVUIQKD-UHFFFAOYSA-N 0 0 212.249 1.605 10 0 BDAERN CC(C)OC(=O)NCCOCC1CC1 ZINC000232684684 259656960 /nfs/dbraw/zinc/65/69/60/259656960.db2.gz XFLPZOMGSGESMM-UHFFFAOYSA-N 0 0 201.266 1.548 10 0 BDAERN C[C@H]1[C@H]([NH3+])CCN1C(=O)c1ccc(F)cc1[O-] ZINC000310107679 384838623 /nfs/dbraw/zinc/83/86/23/384838623.db2.gz BACNDDGSXANPNV-OIBJUYFYSA-N 0 0 238.262 1.093 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]([NH+](C)C)C2)O1 ZINC000151851939 384843426 /nfs/dbraw/zinc/84/34/26/384843426.db2.gz NKBLJDBVOFNSMM-WOPDTQHZSA-N 0 0 240.347 1.107 10 0 BDAERN CCC[C@@H]1CCCN(C(=O)[C@@H]2COCCN2)C1 ZINC000236939959 384853636 /nfs/dbraw/zinc/85/36/36/384853636.db2.gz TVUYPHNCJBVHHC-NEPJUHHUSA-N 0 0 240.347 1.014 10 0 BDAERN Brc1noc(C[C@@H]2CCCO2)n1 ZINC000156576910 384888999 /nfs/dbraw/zinc/88/89/99/384888999.db2.gz DAHKJUMQVWMRRZ-YFKPBYRVSA-N 0 0 233.065 1.554 10 0 BDAERN COc1c(N)c(Br)ccc1O ZINC000575720218 384892522 /nfs/dbraw/zinc/89/25/22/384892522.db2.gz IIEGVLZQGYZISN-UHFFFAOYSA-N 0 0 218.050 1.746 10 0 BDAERN CCC[C@H]1C[C@H]1Nc1cncc(C(N)=O)n1 ZINC000301573746 384894097 /nfs/dbraw/zinc/89/40/97/384894097.db2.gz SARZONDTDLOMJC-JGVFFNPUSA-N 0 0 220.276 1.176 10 0 BDAERN Cc1cnn(CCNC(=O)[C@H](C)C2CC2)c1 ZINC000175343576 384894886 /nfs/dbraw/zinc/89/48/86/384894886.db2.gz GXMJGMOYELVONI-SNVBAGLBSA-N 0 0 221.304 1.354 10 0 BDAERN Brc1noc(-c2cn[nH]c2)n1 ZINC000156570871 384895771 /nfs/dbraw/zinc/89/57/71/384895771.db2.gz BSHJACKJWRLBIE-UHFFFAOYSA-N 0 0 215.010 1.222 10 0 BDAERN CCOC(=O)Cc1c(N)cc(OCC)cc1O ZINC000575723488 384902999 /nfs/dbraw/zinc/90/29/99/384902999.db2.gz BOLJOHBEFIOPFV-UHFFFAOYSA-N 0 0 239.271 1.479 10 0 BDAERN CCOC(=O)Cc1cc(F)cc(F)c1N ZINC000575723703 384906073 /nfs/dbraw/zinc/90/60/73/384906073.db2.gz CYIRDZGUMCNESV-UHFFFAOYSA-N 0 0 215.199 1.653 10 0 BDAERN CCOC(=O)Cc1cc(OC)cc(N)c1OC ZINC000575724150 384906789 /nfs/dbraw/zinc/90/67/89/384906789.db2.gz WMEFLGXWYUHABY-UHFFFAOYSA-N 0 0 239.271 1.392 10 0 BDAERN Cc1cnn(CCNC(=O)c2coc(C)c2)c1 ZINC000187090717 384908880 /nfs/dbraw/zinc/90/88/80/384908880.db2.gz GLXOEVQSMRVMHV-UHFFFAOYSA-N 0 0 233.271 1.523 10 0 BDAERN COC(=O)Cc1c(F)cc(N)cc1Cl ZINC000575724773 384908828 /nfs/dbraw/zinc/90/88/28/384908828.db2.gz AFGGTBOIHFRJIW-UHFFFAOYSA-N 0 0 217.627 1.777 10 0 BDAERN CCOC(=O)Cc1c(C)cc(O)cc1N ZINC000575724392 384909841 /nfs/dbraw/zinc/90/98/41/384909841.db2.gz FJJJPVTXJSZBNB-UHFFFAOYSA-N 0 0 209.245 1.388 10 0 BDAERN CCOC(=O)Cc1cc(N)c(C)c(N)c1 ZINC000575727516 384913756 /nfs/dbraw/zinc/91/37/56/384913756.db2.gz VXSLARUMLVOXJO-UHFFFAOYSA-N 0 0 208.261 1.265 10 0 BDAERN COC(=O)c1c(N)cc(O)cc1Cl ZINC000575726533 384914894 /nfs/dbraw/zinc/91/48/94/384914894.db2.gz RCXZDIBLNVKZIJ-UHFFFAOYSA-N 0 0 201.609 1.414 10 0 BDAERN CO[C@H]1CCC[C@H](Nc2cnccn2)C1 ZINC000301796936 384921585 /nfs/dbraw/zinc/92/15/85/384921585.db2.gz UNGHAAKWIUXBHN-UWVGGRQHSA-N 0 0 207.277 1.846 10 0 BDAERN Cc1cnc(N[C@@H](CO)c2ccco2)nc1 ZINC000301828377 384923662 /nfs/dbraw/zinc/92/36/62/384923662.db2.gz GFXQWLCIZWNSQK-VIFPVBQESA-N 0 0 219.244 1.524 10 0 BDAERN O=Cc1ncc(I)s1 ZINC000085352197 384939094 /nfs/dbraw/zinc/93/90/94/384939094.db2.gz SMIRJKYJGSAUNO-UHFFFAOYSA-N 0 0 239.037 1.560 10 0 BDAERN CC(C)(C)NC(=O)[C@H]1NCCOc2ccccc21 ZINC000085348005 384939688 /nfs/dbraw/zinc/93/96/88/384939688.db2.gz XMUNKVKKSXXWIO-LBPRGKRZSA-N 0 0 248.326 1.624 10 0 BDAERN COC[C@@H](O)CCNc1ccc(SC)nn1 ZINC000301906752 384946472 /nfs/dbraw/zinc/94/64/72/384946472.db2.gz ZHXXGIXZWKEBOL-QMMMGPOBSA-N 0 0 243.332 1.008 10 0 BDAERN CC[C@H](CSC)NC(=O)[C@@H](C)COC ZINC000181251297 384965587 /nfs/dbraw/zinc/96/55/87/384965587.db2.gz BPWGJSKCIOXYNG-DTWKUNHWSA-N 0 0 219.350 1.527 10 0 BDAERN CN(C)c1nccnc1NC[C@H]1CCCS1 ZINC000302186201 384979231 /nfs/dbraw/zinc/97/92/31/384979231.db2.gz ICGXEZKQQHRNTM-SECBINFHSA-N 0 0 238.360 1.850 10 0 BDAERN CCN1CC[C@@H]([NH2+]Cc2ccns2)C1 ZINC000404442405 385006448 /nfs/dbraw/zinc/00/64/48/385006448.db2.gz IAQRRCVZKBSWHM-SECBINFHSA-N 0 0 211.334 1.327 10 0 BDAERN CC(C)N(C)C(=O)N[C@H](C)[C@H](C)CO ZINC000175801933 384962528 /nfs/dbraw/zinc/96/25/28/384962528.db2.gz BLBBTTKNCKRSQQ-RKDXNWHRSA-N 0 0 202.298 1.053 10 0 BDAERN Cc1noc(C)c1CCNC(=O)N[C@H]1C[C@@H]1C ZINC000107335400 384963806 /nfs/dbraw/zinc/96/38/06/384963806.db2.gz FDABZOOOSYDZEG-CPCISQLKSA-N 0 0 237.303 1.542 10 0 BDAERN CCc1csc([C@H]2CN(C)CCO2)n1 ZINC000157024372 385049958 /nfs/dbraw/zinc/04/99/58/385049958.db2.gz JHCDZUQDQGRDKF-SECBINFHSA-N 0 0 212.318 1.709 10 0 BDAERN CCO[C@@]1(C(=O)NCC2CCC2)CCOC1 ZINC000401629936 385053883 /nfs/dbraw/zinc/05/38/83/385053883.db2.gz CTXNOGWFITZIMU-LBPRGKRZSA-N 0 0 227.304 1.098 10 0 BDAERN CC(C)[C@@H](C)NC(=O)NC[C@@]1(O)CCSC1 ZINC000176139675 385084025 /nfs/dbraw/zinc/08/40/25/385084025.db2.gz KMGVPYBKGLMEPN-KOLCDFICSA-N 0 0 246.376 1.198 10 0 BDAERN Cc1cc(C(=O)N2CCC[C@@H](O)[C@@H]2C)ccn1 ZINC000296146830 385062291 /nfs/dbraw/zinc/06/22/91/385062291.db2.gz RZDVUBZRTRYZEU-CMPLNLGQSA-N 0 0 234.299 1.375 10 0 BDAERN Cc1nc(CNC(=O)N[C@@H]2C[C@@H]2C)sc1C ZINC000176346171 385067512 /nfs/dbraw/zinc/06/75/12/385067512.db2.gz HBMYYAXIGUPYET-IMTBSYHQSA-N 0 0 239.344 1.968 10 0 BDAERN Cc1cnc([C@H](C)NC(=O)c2c[nH]nc2C)o1 ZINC000226613482 385033713 /nfs/dbraw/zinc/03/37/13/385033713.db2.gz MBCONNGQLCNGHW-QMMMGPOBSA-N 0 0 234.259 1.506 10 0 BDAERN CCCCOC(=O)CN1CCC[C@]12CCOC2 ZINC000310399739 385036403 /nfs/dbraw/zinc/03/64/03/385036403.db2.gz KLFGKNZCNZPKAH-CYBMUJFWSA-N 0 0 241.331 1.585 10 0 BDAERN CCC1(C(=O)N2CC[C@@H](CCO)C2)CC1 ZINC000308800030 385112841 /nfs/dbraw/zinc/11/28/41/385112841.db2.gz KMNWQAGKHOEEDO-JTQLQIEISA-N 0 0 211.305 1.408 10 0 BDAERN Cc1cnn(CCNC(=O)c2cc[nH]c2C)c1 ZINC000176626104 385121452 /nfs/dbraw/zinc/12/14/52/385121452.db2.gz VEYNFIGPGRGYIM-UHFFFAOYSA-N 0 0 232.287 1.258 10 0 BDAERN CCCCN(C)C(=O)[C@@]1(OCC)CCOC1 ZINC000401637246 385089207 /nfs/dbraw/zinc/08/92/07/385089207.db2.gz HWXJCUICQHFWAC-GFCCVEGCSA-N 0 0 229.320 1.441 10 0 BDAERN COC(=O)CCCNC(=O)OCC(F)(F)F ZINC000087304251 385094450 /nfs/dbraw/zinc/09/44/50/385094450.db2.gz AHRFLLFMTRTPPS-UHFFFAOYSA-N 0 0 243.181 1.228 10 0 BDAERN CCO[C@@]1(C(=O)N[C@@H](C)C2CC2)CCOC1 ZINC000401631521 385098871 /nfs/dbraw/zinc/09/88/71/385098871.db2.gz FCVDIXSGTPKWJK-CABZTGNLSA-N 0 0 227.304 1.097 10 0 BDAERN CC(C)[C@H]1OCC[C@@H]1C(=O)NCC1(O)CCC1 ZINC000408395273 385100603 /nfs/dbraw/zinc/10/06/03/385100603.db2.gz MIRAPBZJVXKEJH-WDEREUQCSA-N 0 0 241.331 1.079 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N(C)c2cnccn2)O1 ZINC000408418612 385193259 /nfs/dbraw/zinc/19/32/59/385193259.db2.gz ACNDKORFHUWGCX-BDAKNGLRSA-N 0 0 221.260 1.007 10 0 BDAERN Cn1ncnc1CN1CCCC[C@H]1c1cn[nH]c1 ZINC000177172140 385194485 /nfs/dbraw/zinc/19/44/85/385194485.db2.gz IEWRFIPWAZMXQN-NSHDSACASA-N 0 0 246.318 1.265 10 0 BDAERN O=C(c1cc[nH]c1)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000109263324 385146627 /nfs/dbraw/zinc/14/66/27/385146627.db2.gz AOBYHVUSQRKZNH-GFCCVEGCSA-N 0 0 233.315 1.325 10 0 BDAERN CCO[C@@]1(C(=O)N2CCC[C@@H]2C)CCOC1 ZINC000401654309 385147690 /nfs/dbraw/zinc/14/76/90/385147690.db2.gz RBPZJBAUGALWRG-JQWIXIFHSA-N 0 0 227.304 1.193 10 0 BDAERN CC(C)C(=O)N1CCC(Cn2cccn2)CC1 ZINC000062130588 385160022 /nfs/dbraw/zinc/16/00/22/385160022.db2.gz DLJIFJPXJCFVCP-UHFFFAOYSA-N 0 0 235.331 1.778 10 0 BDAERN Nc1c(Cl)ncnc1Sc1nncs1 ZINC000062365341 385171303 /nfs/dbraw/zinc/17/13/03/385171303.db2.gz SOMKSJAHGUDJBF-UHFFFAOYSA-N 0 0 245.720 1.715 10 0 BDAERN COC[C@@H](C)c1nc(-c2ccc(OC)nc2)no1 ZINC000109590614 385180024 /nfs/dbraw/zinc/18/00/24/385180024.db2.gz GVOYCWIMXORIQC-MRVPVSSYSA-N 0 0 249.270 1.890 10 0 BDAERN CSc1nccc(-c2c[nH]c(C)n2)n1 ZINC000033358774 385224764 /nfs/dbraw/zinc/22/47/64/385224764.db2.gz QARGDRPWKAEALP-UHFFFAOYSA-N 0 0 206.274 1.897 10 0 BDAERN CC[C@H](CCO)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000300215245 385232226 /nfs/dbraw/zinc/23/22/26/385232226.db2.gz SLWOXXXVZHZNKZ-IJLUTSLNSA-N 0 0 227.348 1.947 10 0 BDAERN Cc1cnn(CCNc2ccccn2)c1 ZINC000108949204 385246942 /nfs/dbraw/zinc/24/69/42/385246942.db2.gz WYWFMNCCHXDXNR-UHFFFAOYSA-N 0 0 202.261 1.699 10 0 BDAERN COC[C@@H](C)C(=O)Nc1cccc(Cl)n1 ZINC000177500863 385253598 /nfs/dbraw/zinc/25/35/98/385253598.db2.gz CCDAGUYIDHWYEK-SSDOTTSWSA-N 0 0 228.679 1.956 10 0 BDAERN COC(=O)[C@]1(C)CCCN1Cc1c[nH]nc1C ZINC000189986651 385203257 /nfs/dbraw/zinc/20/32/57/385203257.db2.gz NPWSPENMAPBCIA-LBPRGKRZSA-N 0 0 237.303 1.246 10 0 BDAERN O=C(c1cnn(C[C@H]2CCOC2)c1)C(F)(F)F ZINC000104316660 385314562 /nfs/dbraw/zinc/31/45/62/385314562.db2.gz HICSTEDPGKOUOP-SSDOTTSWSA-N 0 0 248.204 1.665 10 0 BDAERN O=C1COc2c(ccc3cccnc32)CN1 ZINC000096034721 385314996 /nfs/dbraw/zinc/31/49/96/385314996.db2.gz MLISQODOAPMITF-UHFFFAOYSA-N 0 0 214.224 1.243 10 0 BDAERN Cc1noc([C@H]2C[C@H](O)CN2c2ccccn2)n1 ZINC000407974977 385261846 /nfs/dbraw/zinc/26/18/46/385261846.db2.gz HJVVFYZRVAUEHG-VHSXEESVSA-N 0 0 246.270 1.085 10 0 BDAERN Cc1ccc(C(=O)N[C@H]2CCCn3ncnc32)o1 ZINC000177600339 385265647 /nfs/dbraw/zinc/26/56/47/385265647.db2.gz RFGGIOZBYYWGKV-VIFPVBQESA-N 0 0 246.270 1.444 10 0 BDAERN CC(C)[C@@H](C)NS(=O)(=O)C[C@H]1CCCCO1 ZINC000407975612 385268066 /nfs/dbraw/zinc/26/80/66/385268066.db2.gz XOKBQQUFSHMACO-GHMZBOCLSA-N 0 0 249.376 1.519 10 0 BDAERN c1cn(-c2nccc(N3CCCC3)n2)cn1 ZINC000033892346 385270274 /nfs/dbraw/zinc/27/02/74/385270274.db2.gz LVOVQAAKHMHDCA-UHFFFAOYSA-N 0 0 215.260 1.263 10 0 BDAERN COc1ccc([C@H]2CC(=O)N(C)C2=O)c(OC)c1 ZINC000033854591 385270796 /nfs/dbraw/zinc/27/07/96/385270796.db2.gz PNOVYOUZFAIAIU-SNVBAGLBSA-N 0 0 249.266 1.176 10 0 BDAERN CCCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000177719201 385277028 /nfs/dbraw/zinc/27/70/28/385277028.db2.gz XNGVAHVHEFJTHW-VIFPVBQESA-N 0 0 222.292 1.338 10 0 BDAERN CO[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000034462671 385283233 /nfs/dbraw/zinc/28/32/33/385283233.db2.gz 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1.141 10 0 BDAERN c1ncn(C[C@@H]2CCCN(Cc3cocn3)C2)n1 ZINC000191919261 385335472 /nfs/dbraw/zinc/33/54/72/385335472.db2.gz OMDCIDWMWBGMMQ-LLVKDONJSA-N 0 0 247.302 1.178 10 0 BDAERN C[C@H](CO)CNC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C ZINC000407995825 385337188 /nfs/dbraw/zinc/33/71/88/385337188.db2.gz MUAQQZSLHJFGGB-IRCOFANPSA-N 0 0 242.363 1.739 10 0 BDAERN COC[C@@H](C)C(=O)Nc1ccc(C(C)=O)cn1 ZINC000131740854 385358369 /nfs/dbraw/zinc/35/83/69/385358369.db2.gz INEVYSDBLNCQPB-MRVPVSSYSA-N 0 0 236.271 1.505 10 0 BDAERN CCc1cc(C(=O)N2[C@H](C)COC[C@H]2C)[nH]n1 ZINC000155103216 385374406 /nfs/dbraw/zinc/37/44/06/385374406.db2.gz MOCRVVUJRPWDDL-RKDXNWHRSA-N 0 0 237.303 1.222 10 0 BDAERN Nc1ncnn1-c1cccc(Br)c1 ZINC000054404555 385326309 /nfs/dbraw/zinc/32/63/09/385326309.db2.gz IHNIVPGBWLVBCG-UHFFFAOYSA-N 0 0 239.076 1.612 10 0 BDAERN CSc1nc(-c2cc(C)nn2C)cc(=O)[nH]1 ZINC000409430968 385328268 /nfs/dbraw/zinc/32/82/68/385328268.db2.gz OSNXFIOWGNHROD-UHFFFAOYSA-N 0 0 236.300 1.613 10 0 BDAERN COCc1nnc(N[C@H]2CCO[C@H]2C)s1 ZINC000309067651 385392335 /nfs/dbraw/zinc/39/23/35/385392335.db2.gz AXVJPPWUJQSWJR-BQBZGAKWSA-N 0 0 229.305 1.274 10 0 BDAERN Cc1ncc(C(=O)N2[C@@H](C)COC[C@@H]2C)c(C)n1 ZINC000181054030 385403389 /nfs/dbraw/zinc/40/33/89/385403389.db2.gz UBXMDRYPBCLYOP-IUCAKERBSA-N 0 0 249.314 1.343 10 0 BDAERN CCC[C@H](C)NC(=O)N[C@@H]1CCO[C@@H]1C ZINC000644086817 385438319 /nfs/dbraw/zinc/43/83/19/385438319.db2.gz ATSYIUZHMAWWDF-IVZWLZJFSA-N 0 0 214.309 1.652 10 0 BDAERN CC/C=C(\C)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000281701411 385443695 /nfs/dbraw/zinc/44/36/95/385443695.db2.gz FJBUSIJSHGAGON-AIYFBYTFSA-N 0 0 224.304 1.126 10 0 BDAERN COC[C@@H](C)C(=O)N(C)Cc1ccc(O)cc1 ZINC000170893107 385452683 /nfs/dbraw/zinc/45/26/83/385452683.db2.gz BSYJETHZFOTBIV-SNVBAGLBSA-N 0 0 237.299 1.633 10 0 BDAERN CCCCN(C)Cc1nnc(C)n1CC ZINC000195009175 385456430 /nfs/dbraw/zinc/45/64/30/385456430.db2.gz DLFZJILCPIANRM-UHFFFAOYSA-N 0 0 210.325 1.838 10 0 BDAERN COC(=O)[C@H]1O[C@]1(C)c1ccc(F)cn1 ZINC000156529111 385456731 /nfs/dbraw/zinc/45/67/31/385456731.db2.gz VCBSNONEYHSJLQ-PSASIEDQSA-N 0 0 211.192 1.008 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc2c(c1)OCCCO2 ZINC000171064422 385465967 /nfs/dbraw/zinc/46/59/67/385465967.db2.gz XYAXNKAFGICSIK-KOLCDFICSA-N 0 0 247.294 1.986 10 0 BDAERN Cn1cc(CN2CCC[C@H]2c2cnn(C)c2)cn1 ZINC000171410729 385482812 /nfs/dbraw/zinc/48/28/12/385482812.db2.gz NGLRSUUBXCRCSL-ZDUSSCGKSA-N 0 0 245.330 1.491 10 0 BDAERN Cn1cncc1C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000128411513 385486071 /nfs/dbraw/zinc/48/60/71/385486071.db2.gz NLURYELDSMFVJG-TZMCWYRMSA-N 0 0 249.358 1.547 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(N(C)C)nc1 ZINC000171053140 385464471 /nfs/dbraw/zinc/46/44/71/385464471.db2.gz CDQDANBXBCVTIE-SCZZXKLOSA-N 0 0 219.288 1.286 10 0 BDAERN COC(=O)C1CCC(C(=O)N(C)C2CC2)CC1 ZINC000180129752 385507797 /nfs/dbraw/zinc/50/77/97/385507797.db2.gz DTZZRDZZVLQJQH-UHFFFAOYSA-N 0 0 239.315 1.587 10 0 BDAERN O=C1CCc2ncc(Br)cc21 ZINC000095642488 385512191 /nfs/dbraw/zinc/51/21/91/385512191.db2.gz ITOQDFKOUQIHIB-UHFFFAOYSA-N 0 0 212.046 1.973 10 0 BDAERN COC(=O)CNC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1 ZINC000183373279 385535722 /nfs/dbraw/zinc/53/57/22/385535722.db2.gz NWXNMSRJQLUTJE-VHSXEESVSA-N 0 0 241.331 1.738 10 0 BDAERN COC(=O)[C@H]1CCc2ccccc2N1C ZINC000258103601 385539202 /nfs/dbraw/zinc/53/92/02/385539202.db2.gz OBVHBEPGUICUIJ-LLVKDONJSA-N 0 0 205.257 1.611 10 0 BDAERN c1cc(CN2CCC[C@@H](Cn3cncn3)C2)no1 ZINC000158068575 385547725 /nfs/dbraw/zinc/54/77/25/385547725.db2.gz JZYZOPNSCYYBOH-LLVKDONJSA-N 0 0 247.302 1.178 10 0 BDAERN C[C@@H](NC(=O)Nc1ccon1)[C@@H]1CCCO1 ZINC000180495483 385525011 /nfs/dbraw/zinc/52/50/11/385525011.db2.gz HYVNAPIWQRAUDE-SFYZADRCSA-N 0 0 225.248 1.364 10 0 BDAERN C[C@H](NC(=O)Nc1ccon1)[C@@H]1CCCO1 ZINC000180495463 385525939 /nfs/dbraw/zinc/52/59/39/385525939.db2.gz HYVNAPIWQRAUDE-YUMQZZPRSA-N 0 0 225.248 1.364 10 0 BDAERN CCOC(=O)Cc1nccc(C(F)(F)F)n1 ZINC000259669879 385614814 /nfs/dbraw/zinc/61/48/14/385614814.db2.gz AQUHGCCSVCMZIT-UHFFFAOYSA-N 0 0 234.177 1.601 10 0 BDAERN CC[C@@H](NC(=O)N1CCOCC1)C(C)C ZINC000066355719 385622916 /nfs/dbraw/zinc/62/29/16/385622916.db2.gz KCVJZQSNBWCYRQ-SNVBAGLBSA-N 0 0 214.309 1.463 10 0 BDAERN CCCC[N@@H+]1CCCC[C@H]1c1n[nH]c(=O)[n-]1 ZINC000408199898 385625057 /nfs/dbraw/zinc/62/50/57/385625057.db2.gz XSWNFWIDOMBODD-VIFPVBQESA-N 0 0 224.308 1.837 10 0 BDAERN C[C@@H](CC(=O)N[C@@H]1CNC(=O)C1)C(C)(C)C ZINC000408200495 385627079 /nfs/dbraw/zinc/62/70/79/385627079.db2.gz CJABMGFCLGZMDS-IUCAKERBSA-N 0 0 226.320 1.063 10 0 BDAERN O=C([O-])[C@]1([NH+]2CCCC2)CCSC1 ZINC000037359533 385638888 /nfs/dbraw/zinc/63/88/88/385638888.db2.gz OEUNGDCYVZIYKV-VIFPVBQESA-N 0 0 201.291 1.043 10 0 BDAERN CC(=O)c1ccc2c(c1)NC(=O)CN2C(C)=O ZINC000253578817 385684804 /nfs/dbraw/zinc/68/48/04/385684804.db2.gz YUXAIZOVEMNEST-UHFFFAOYSA-N 0 0 232.239 1.194 10 0 BDAERN COC(=O)c1cc2sc(N)nc2cc1O ZINC000211766252 385694121 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/nfs/dbraw/zinc/76/84/23/385768423.db2.gz PKFUHJAFCPTOPI-SCZZXKLOSA-N 0 0 220.272 1.706 10 0 BDAERN COC(=O)Cc1ccc2cc(OC)ccc2n1 ZINC000062614726 385779066 /nfs/dbraw/zinc/77/90/66/385779066.db2.gz NYLIVRJQHUNUSY-UHFFFAOYSA-N 0 0 231.251 1.959 10 0 BDAERN NCc1noc(-c2ccc(Cl)nc2)n1 ZINC000306812686 385805614 /nfs/dbraw/zinc/80/56/14/385805614.db2.gz ZWOGVTMDNYGHTE-UHFFFAOYSA-N 0 0 210.624 1.244 10 0 BDAERN CNc1ccc(NC(=O)C2CC(C)C2)cn1 ZINC000521425587 385811423 /nfs/dbraw/zinc/81/14/23/385811423.db2.gz JQSUFLOFPKDXCE-UHFFFAOYSA-N 0 0 219.288 1.530 10 0 BDAERN CSC[C@H](C)NC(=O)N[C@H]1CCO[C@H]1C ZINC000129322180 385825753 /nfs/dbraw/zinc/82/57/53/385825753.db2.gz PRUUMHULRFSLOF-CIUDSAMLSA-N 0 0 232.349 1.215 10 0 BDAERN Nc1cc(CN2CCO[C@H]3CCCC[C@@H]32)ccn1 ZINC000052730201 385842421 /nfs/dbraw/zinc/84/24/21/385842421.db2.gz HLFPRXJWVBIBEU-STQMWFEESA-N 0 0 247.342 1.807 10 0 BDAERN COC(=O)[C@@]12C[C@@H]1c1cccc(Cl)c1CN2 ZINC000215983405 385855010 /nfs/dbraw/zinc/85/50/10/385855010.db2.gz 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1.610 10 0 BDAERN COC(=O)N1CCC[C@@H](c2ccc(N)nc2)CC1 ZINC000616631522 411909826 /nfs/dbraw/zinc/90/98/26/411909826.db2.gz ZATMFJJLVOOHEO-SNVBAGLBSA-N 0 0 249.314 2.000 10 0 BDAERN C[C@@](O)(c1cnc(N)s1)C(F)(F)F ZINC000575534081 411918131 /nfs/dbraw/zinc/91/81/31/411918131.db2.gz NJMVGXGRACIORE-RXMQYKEDSA-N 0 0 212.196 1.495 10 0 BDAERN Nc1cc(C(=O)NCC2CCCCC2)sn1 ZINC000584638906 411941364 /nfs/dbraw/zinc/94/13/64/411941364.db2.gz UJWLVNSKIQWCCC-UHFFFAOYSA-N 0 0 239.344 2.035 10 0 BDAERN CS(=O)(=O)c1cccc(-c2cnc(N)o2)c1 ZINC000575442330 411872964 /nfs/dbraw/zinc/87/29/64/411872964.db2.gz VOZHNFSNBJDMAZ-UHFFFAOYSA-N 0 0 238.268 1.327 10 0 BDAERN Nc1nsc(-c2ncccc2Cl)n1 ZINC000575567464 411971524 /nfs/dbraw/zinc/97/15/24/411971524.db2.gz JVUYVAARTRZPQE-UHFFFAOYSA-N 0 0 212.665 1.836 10 0 BDAERN CC[C@@H](N)c1nnc(-c2cncc(F)c2)o1 ZINC000083351739 170872233 /nfs/dbraw/zinc/87/22/33/170872233.db2.gz OZMQHFATUKXZCU-MRVPVSSYSA-N 0 0 222.223 1.681 10 0 BDAERN NC(=O)N1CCC[C@@H](c2ccnc(N)c2)CC1 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/nfs/dbraw/zinc/33/39/35/171333935.db2.gz MITFYBNLBVCQLH-CABZTGNLSA-N 0 0 218.300 1.938 10 0 BDAERN CC[C@H](C)NC(=O)c1ccc(N)c(F)c1 ZINC000054405107 171337036 /nfs/dbraw/zinc/33/70/36/171337036.db2.gz XVKZHJWQJBRACN-ZETCQYMHSA-N 0 0 210.252 1.936 10 0 BDAERN CC[C@H](C)N[C@](C)(C(=O)OC)c1cccnc1 ZINC000038067015 171349017 /nfs/dbraw/zinc/34/90/17/171349017.db2.gz LIWJCBSCJLMFDD-GWCFXTLKSA-N 0 0 236.315 1.858 10 0 BDAERN CC[C@H](C)Nc1cccc(S(N)(=O)=O)c1 ZINC000019915923 171350163 /nfs/dbraw/zinc/35/01/63/171350163.db2.gz HBGSOCKRXRANAN-QMMMGPOBSA-N 0 0 228.317 1.544 10 0 BDAERN CC[C@H](C)Nc1nc(Cl)ncc1N ZINC000004243270 171350659 /nfs/dbraw/zinc/35/06/59/171350659.db2.gz WVCALKBLXCXDCM-YFKPBYRVSA-N 0 0 200.673 1.923 10 0 BDAERN CC[C@H](C)[C@@H](C)NC(=O)c1ccc(N)nn1 ZINC000050707715 171363715 /nfs/dbraw/zinc/36/37/15/171363715.db2.gz WDJWQNUDZZQABE-JGVFFNPUSA-N 0 0 222.292 1.223 10 0 BDAERN CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(N)=O ZINC000008197861 171373732 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/nfs/dbraw/zinc/16/48/65/326164865.db2.gz QIFZIFJLEOHSKU-WCBMZHEXSA-N 0 0 240.372 1.911 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)NCC1(C2CC2)CC1 ZINC000155266264 326190809 /nfs/dbraw/zinc/19/08/09/326190809.db2.gz LPIGKMAXSOETHK-WCBMZHEXSA-N 0 0 208.305 1.884 10 0 BDAERN COC[C@@H](C)C(=O)NCC1(C2CC2)CC1 ZINC000164432628 326412817 /nfs/dbraw/zinc/41/28/17/326412817.db2.gz GSXCAWJBEGMTEA-SECBINFHSA-N 0 0 211.305 1.575 10 0 BDAERN OC[C@H]1COCCN1Cc1ccccc1Cl ZINC000159246084 488013506 /nfs/dbraw/zinc/01/35/06/488013506.db2.gz ZICVKJBRJIROFG-NSHDSACASA-N 0 0 241.718 1.533 10 0 BDAERN COc1c(C(=O)N[C@@H](C)C(C)C)c(C)nn1C ZINC000112858879 488018618 /nfs/dbraw/zinc/01/86/18/488018618.db2.gz BGRSSECELFDHON-QMMMGPOBSA-N 0 0 239.319 1.511 10 0 BDAERN Cc1nn(C)cc1-c1ccc(N)c(C)n1 ZINC000235960100 488033843 /nfs/dbraw/zinc/03/38/43/488033843.db2.gz KDQNODOEFKRANY-UHFFFAOYSA-N 0 0 202.261 1.681 10 0 BDAERN CCC[C@H](C)NC(=O)NC[C@H](O)C(C)(C)C ZINC000604156768 488039679 /nfs/dbraw/zinc/03/96/79/488039679.db2.gz AESFZZOMCAUGRR-UWVGGRQHSA-N 0 0 230.352 1.881 10 0 BDAERN CNS(=O)(=O)c1ccccc1N[C@H]1C[C@@H]1C ZINC000052291109 488044721 /nfs/dbraw/zinc/04/47/21/488044721.db2.gz GOEGGZGCWKSFQY-WPRPVWTQSA-N 0 0 240.328 1.415 10 0 BDAERN CCCNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000078429345 488063274 /nfs/dbraw/zinc/06/32/74/488063274.db2.gz MCZXZGYRDIFPCK-DTWKUNHWSA-N 0 0 200.282 1.263 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)NC(C)(C)CCO ZINC000408334215 488071159 /nfs/dbraw/zinc/07/11/59/488071159.db2.gz MNUQKWKKTFZMGB-UWVGGRQHSA-N 0 0 229.320 1.079 10 0 BDAERN Cc1ccc(N2C[C@@H]3CCCC[N@H+]3C[C@H]2C)nn1 ZINC000663630633 488073080 /nfs/dbraw/zinc/07/30/80/488073080.db2.gz XJBKJWCPYVTUME-OLZOCXBDSA-N 0 0 246.358 1.848 10 0 BDAERN C[C@@]1(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCOC1 ZINC000397125600 488092736 /nfs/dbraw/zinc/09/27/36/488092736.db2.gz BFLWVEMGDCZUIX-NOHGZBONSA-N 0 0 223.316 1.575 10 0 BDAERN COC1(C(=O)N[C@H]2CCC[C@@H](O)C2)CCCC1 ZINC000683113296 488114026 /nfs/dbraw/zinc/11/40/26/488114026.db2.gz DLJGBEFOIUWEPM-WDEREUQCSA-N 0 0 241.331 1.365 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccc(F)cn1 ZINC000680186995 487541678 /nfs/dbraw/zinc/54/16/78/487541678.db2.gz WYTBBIXIPFLLOV-ZJUUUORDSA-N 0 0 238.262 1.254 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCNC(=O)C[C@@H]1C ZINC000680191657 487543430 /nfs/dbraw/zinc/54/34/30/487543430.db2.gz MIYQXPCOOMYKHP-VWYCJHECSA-N 0 0 238.331 1.160 10 0 BDAERN Cc1cncc(C(=O)N[C@@H]2CCC[C@H](O)C2)c1 ZINC000673908621 487476543 /nfs/dbraw/zinc/47/65/43/487476543.db2.gz YBBIYBIVJVJMBU-NEPJUHHUSA-N 0 0 234.299 1.423 10 0 BDAERN Cc1ccncc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000673903998 487474492 /nfs/dbraw/zinc/47/44/92/487474492.db2.gz CBAUEYVKMHYVBG-MNOVXSKESA-N 0 0 234.299 1.423 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)C1CCSCC1 ZINC000673909131 487476793 /nfs/dbraw/zinc/47/67/93/487476793.db2.gz RYHLTLXKFIEEII-MNOVXSKESA-N 0 0 243.372 1.549 10 0 BDAERN Cc1cncc(C(=O)N[C@H]2CCC[C@@H](O)C2)c1 ZINC000673908623 487476819 /nfs/dbraw/zinc/47/68/19/487476819.db2.gz YBBIYBIVJVJMBU-NWDGAFQWSA-N 0 0 234.299 1.423 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCCCS1 ZINC000679998857 487512871 /nfs/dbraw/zinc/51/28/71/487512871.db2.gz PLJYWGSAYOJBMS-MXWKQRLJSA-N 0 0 243.372 1.692 10 0 BDAERN Cc1noc(CCNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000300715191 487525344 /nfs/dbraw/zinc/52/53/44/487525344.db2.gz MYWJDARCFNOZOS-ILWJIGKKSA-N 0 0 235.287 1.083 10 0 BDAERN Cc1c[nH]nc1C(=O)N1CCC[C@@H]1CCCO ZINC000379908445 488155764 /nfs/dbraw/zinc/15/57/64/488155764.db2.gz LFRDXZMUBDLKCA-SNVBAGLBSA-N 0 0 237.303 1.095 10 0 BDAERN CCn1nccc1-c1cnc(N)cc1C ZINC000086716466 487535158 /nfs/dbraw/zinc/53/51/58/487535158.db2.gz HKGIXJWAHAQTAI-UHFFFAOYSA-N 0 0 202.261 1.856 10 0 BDAERN C[C@@H]1C[N@H+](C[C@@H]2CCC[C@H](O)C2)CCC1=O ZINC000390286597 488146292 /nfs/dbraw/zinc/14/62/92/488146292.db2.gz XAMJNPKDYLUTEE-UTUOFQBUSA-N 0 0 225.332 1.448 10 0 BDAERN CCC[C@@H]([NH2+]CC[C@@H]1CCCCO1)C(=O)[O-] ZINC000223586739 488169206 /nfs/dbraw/zinc/16/92/06/488169206.db2.gz MJYGYGMZMKYHGZ-WDEREUQCSA-N 0 0 229.320 1.789 10 0 BDAERN COC(C)(C)CC[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000231032641 488179897 /nfs/dbraw/zinc/17/98/97/488179897.db2.gz ZXPLAZZDSVQTPZ-GFCCVEGCSA-N 0 0 229.320 1.741 10 0 BDAERN O[C@@H]1CC[C@H]2C[N@H+](Cc3cn[nH]c3)C[C@@H]2C1 ZINC000398723529 488223902 /nfs/dbraw/zinc/22/39/02/488223902.db2.gz IQJDVEPPFPVCMB-SDDRHHMPSA-N 0 0 221.304 1.003 10 0 BDAERN Cc1ncc(C(=O)N[C@H]2CCC[C@@H](O)C2)s1 ZINC000673903815 488311231 /nfs/dbraw/zinc/31/12/31/488311231.db2.gz HCWDGAKVTJJFQM-DTWKUNHWSA-N 0 0 240.328 1.485 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CCC(F)(F)C1 ZINC000684564314 488327451 /nfs/dbraw/zinc/32/74/51/488327451.db2.gz OSDHITMZOKPFHT-AEJSXWLSSA-N 0 0 247.285 1.842 10 0 BDAERN CCOc1nccnc1N[C@@H]1CCC[C@@H](O)C1 ZINC000679704061 488364877 /nfs/dbraw/zinc/36/48/77/488364877.db2.gz VTOAPWKPHAWXRK-NXEZZACHSA-N 0 0 237.303 1.591 10 0 BDAERN COCC1(CC(=O)N2C[C@H](O)CC[C@@H]2C)CC1 ZINC000401248347 490188657 /nfs/dbraw/zinc/18/86/57/490188657.db2.gz LUOQSLGRVALWDO-WDEREUQCSA-N 0 0 241.331 1.175 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N(C)[C@@H]2CCSC2)O1 ZINC000162611225 490217332 /nfs/dbraw/zinc/21/73/32/490217332.db2.gz BOZRPTFXYLKGGT-OPRDCNLKSA-N 0 0 229.345 1.518 10 0 BDAERN CCOC(=O)[C@@H]1c2ccccc2N[C@H]1N ZINC000071619206 490272173 /nfs/dbraw/zinc/27/21/73/490272173.db2.gz VPQBAIJGSUFCGZ-NXEZZACHSA-N 0 0 206.245 1.044 10 0 BDAERN C[C@H](O)CN(C(=O)[C@H]1CCC[C@@H]1C)C1CC1 ZINC000655373162 490331397 /nfs/dbraw/zinc/33/13/97/490331397.db2.gz GRKACMHGRVRVNH-NHCYSSNCSA-N 0 0 225.332 1.794 10 0 BDAERN CCc1cnccc1C(=O)N[C@H]1C[C@H]1C ZINC000136887258 491066946 /nfs/dbraw/zinc/06/69/46/491066946.db2.gz BFKXVRMTYBVCHP-KCJUWKMLSA-N 0 0 204.273 1.782 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)Cc1n[nH]c2ccccc12 ZINC000072094676 491122252 /nfs/dbraw/zinc/12/22/52/491122252.db2.gz CWGOXKBZTAVULD-KCJUWKMLSA-N 0 0 229.283 1.630 10 0 BDAERN COCc1nc(CNC2(COC)CC2)cs1 ZINC000309910725 491158082 /nfs/dbraw/zinc/15/80/82/491158082.db2.gz MNYHAYRDVJYPTK-UHFFFAOYSA-N 0 0 242.344 1.558 10 0 BDAERN CCN[C@@](C)(C(=O)OC)c1ccc(OC)cc1 ZINC000037446750 520130581 /nfs/dbraw/zinc/13/05/81/520130581.db2.gz IFLPGQQKLVZGPY-CYBMUJFWSA-N 0 0 237.299 1.693 10 0 BDAERN Nc1cnn(CCCOC(F)(F)F)c1 ZINC000713443737 582478795 /nfs/dbraw/zinc/47/87/95/582478795.db2.gz HRSKJFZQTAFQRG-UHFFFAOYSA-N 0 0 209.171 1.392 10 0 BDAERN CCC(=O)c1ncc(C2OCCO2)s1 ZINC000757123862 582498880 /nfs/dbraw/zinc/49/88/80/582498880.db2.gz KNPPDSFWCQICJK-UHFFFAOYSA-N 0 0 213.258 1.781 10 0 BDAERN CC1(c2csc(C(=O)C(F)F)n2)OCCO1 ZINC000757122802 582498047 /nfs/dbraw/zinc/49/80/47/582498047.db2.gz FJJBHJJVTWWXJE-UHFFFAOYSA-N 0 0 249.238 1.810 10 0 BDAERN CC(=O)c1cncc(-n2cc(C)cn2)c1 ZINC000757164027 582546114 /nfs/dbraw/zinc/54/61/14/582546114.db2.gz OGVZLQQRCHZGPO-UHFFFAOYSA-N 0 0 201.229 1.778 10 0 BDAERN C[C@@H]([NH3+])c1nn(-c2ccc(O)cc2)cc1[O-] ZINC000757171634 582551520 /nfs/dbraw/zinc/55/15/20/582551520.db2.gz UQNRCPCZUWVKHM-SSDOTTSWSA-N 0 0 219.244 1.303 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccc(Cl)c1F ZINC000757186848 582555019 /nfs/dbraw/zinc/55/50/19/582555019.db2.gz CGZKHUWONZRKDN-HTQZYQBOSA-N 0 0 243.665 1.867 10 0 BDAERN C[C@@H](NC(=O)N1CCOCC1)c1cccs1 ZINC000027332695 582631436 /nfs/dbraw/zinc/63/14/36/582631436.db2.gz MBQBSVTZTPUTSS-SECBINFHSA-N 0 0 240.328 1.851 10 0 BDAERN CC[C@@H](CCO)CNc1nccnc1C(C)C ZINC000350512655 535738640 /nfs/dbraw/zinc/73/86/40/535738640.db2.gz MOKWLKFPCKJULM-NSHDSACASA-N 0 0 237.347 1.842 10 0 BDAERN O=Cc1c(F)cccc1N1CC[C@H](O)C1 ZINC000236558783 582750432 /nfs/dbraw/zinc/75/04/32/582750432.db2.gz JRMNKSHTMAHZSI-QMMMGPOBSA-N 0 0 209.220 1.209 10 0 BDAERN CC[C@@H](C)Nc1ccccc1S(N)(=O)=O ZINC000035353352 517757517 /nfs/dbraw/zinc/75/75/17/517757517.db2.gz VFAHTAAJKRMROS-MRVPVSSYSA-N 0 0 228.317 1.544 10 0 BDAERN CN(CC(F)(F)F)C(=O)N1CCC[C@H](O)C1 ZINC000334291529 536178309 /nfs/dbraw/zinc/17/83/09/536178309.db2.gz DJSRFUGWQLZHRX-ZETCQYMHSA-N 0 0 240.225 1.057 10 0 BDAERN CCc1ncnc(N2CCC(=O)CC2)c1C ZINC000045951161 536175715 /nfs/dbraw/zinc/17/57/15/536175715.db2.gz OJMUHVOEBPKWOL-UHFFFAOYSA-N 0 0 219.288 1.517 10 0 BDAERN O=c1ncc(Oc2cccc(CO)c2)c[nH]1 ZINC000504122438 534399753 /nfs/dbraw/zinc/39/97/53/534399753.db2.gz RKEXPXKVVAGUCJ-UHFFFAOYSA-N 0 0 218.212 1.467 10 0 BDAERN Cc1cnc(N2C[C@H](O)C[C@H](C)C2)nc1C ZINC000401963638 534567082 /nfs/dbraw/zinc/56/70/82/534567082.db2.gz QWLFKHMMISXPKR-GZMMTYOYSA-N 0 0 221.304 1.301 10 0 BDAERN CCOC(=O)c1nc([C@@H](N)c2ccccc2)no1 ZINC000095532847 521598435 /nfs/dbraw/zinc/59/84/35/521598435.db2.gz KDKUBMSABFLHCM-VIFPVBQESA-N 0 0 247.254 1.294 10 0 BDAERN COC(=O)[C@@H](c1ccccc1F)N(C)C ZINC000095532583 523656405 /nfs/dbraw/zinc/65/64/05/523656405.db2.gz SSBLQANRXCEJKL-SNVBAGLBSA-N 0 0 211.236 1.601 10 0 BDAERN COC(=O)[C@](C)(c1ccc(OC)cc1)N(C)C ZINC000095532534 524003282 /nfs/dbraw/zinc/00/32/82/524003282.db2.gz XALFMHYBYBAEMY-ZDUSSCGKSA-N 0 0 237.299 1.645 10 0 BDAERN C[C@]([NH3+])(CCCn1cc(Cl)cn1)C(=O)[O-] ZINC000045436847 582880342 /nfs/dbraw/zinc/88/03/42/582880342.db2.gz HTUQAOLGKDNYPA-VIFPVBQESA-N 0 0 231.683 1.119 10 0 BDAERN Cc1ccc(Oc2nccn3c(=O)[nH]nc23)cc1 ZINC000229018343 525480527 /nfs/dbraw/zinc/48/05/27/525480527.db2.gz CXLYNPXXLUFICB-UHFFFAOYSA-N 0 0 242.238 1.518 10 0 BDAERN Cc1ccc([C@H](C(=O)[O-])[NH+](C)C)cc1F ZINC000082503768 525876511 /nfs/dbraw/zinc/87/65/11/525876511.db2.gz SFWVIGGRLUVXPJ-SNVBAGLBSA-N 0 0 211.236 1.821 10 0 BDAERN COC(=O)CCN1CCN(C)c2ccccc21 ZINC000104261456 536454319 /nfs/dbraw/zinc/45/43/19/536454319.db2.gz VQGDOGFEOXPTMM-UHFFFAOYSA-N 0 0 234.299 1.506 10 0 BDAERN NC(=O)CCc1cc2ccccc2cn1 ZINC000057354357 526876118 /nfs/dbraw/zinc/87/61/18/526876118.db2.gz IRQTUXVFXVVOFL-UHFFFAOYSA-N 0 0 200.241 1.653 10 0 BDAERN [NH3+][C@H](c1nc(=O)o[n-]1)c1cc(F)c(F)c(F)c1 ZINC000095532896 527392645 /nfs/dbraw/zinc/39/26/45/527392645.db2.gz XATPBJMOWLKHSZ-ZETCQYMHSA-N 0 0 245.160 1.241 10 0 BDAERN Nc1nc2c(OCC(F)(F)F)cccn2n1 ZINC000261508731 527559627 /nfs/dbraw/zinc/55/96/27/527559627.db2.gz WHYHTLNCDLTIPE-UHFFFAOYSA-N 0 0 232.165 1.253 10 0 BDAERN OC[C@@H](O)c1ccc(F)c(Br)c1 ZINC000095532644 527584915 /nfs/dbraw/zinc/58/49/15/527584915.db2.gz TWZPGWVWHYTVCX-MRVPVSSYSA-N 0 0 235.052 1.614 10 0 BDAERN CCOCCCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401623469 528640849 /nfs/dbraw/zinc/64/08/49/528640849.db2.gz SWUOHYDTEVVVFG-QWRGUYRKSA-N 0 0 229.320 1.032 10 0 BDAERN CCOC[C@@H]1CCN(C(=O)OC(C)C)C1 ZINC000496126424 528936260 /nfs/dbraw/zinc/93/62/60/528936260.db2.gz UAMHQPXIJOZVRV-SNVBAGLBSA-N 0 0 215.293 1.890 10 0 BDAERN CCC1(C(=O)N2C[C@H](C)C[C@@H](O)C2)CC1 ZINC000335092259 535234957 /nfs/dbraw/zinc/23/49/57/535234957.db2.gz BHFLFNHDXFIYSJ-NXEZZACHSA-N 0 0 211.305 1.406 10 0 BDAERN CCC1(C(=O)N[C@@H](C(=O)NC)C(C)C)CCC1 ZINC000178866675 535251194 /nfs/dbraw/zinc/25/11/94/535251194.db2.gz RJTODTHRXUFUOP-SNVBAGLBSA-N 0 0 240.347 1.454 10 0 BDAERN CCC(C)(C)NC(=O)N[C@@H]1CCO[C@@H]1C ZINC000130093957 535358091 /nfs/dbraw/zinc/35/80/91/535358091.db2.gz YNNZXCGCMDYRQV-RKDXNWHRSA-N 0 0 214.309 1.652 10 0 BDAERN CCCc1nc(CN2[C@H](C)COC[C@@H]2C)no1 ZINC000120959477 535529908 /nfs/dbraw/zinc/52/99/08/535529908.db2.gz YTTNXRFJLROPQD-AOOOYVTPSA-N 0 0 239.319 1.631 10 0 BDAERN CCOCCN(CC)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000153290573 535583429 /nfs/dbraw/zinc/58/34/29/535583429.db2.gz KCHDIKXMPSLZCQ-GHMZBOCLSA-N 0 0 229.320 1.439 10 0 BDAERN CCO[C@H]1CCCN(c2ncccc2N)C1 ZINC000042421401 535622816 /nfs/dbraw/zinc/62/28/16/535622816.db2.gz LLAXZAMDJDKXEL-JTQLQIEISA-N 0 0 221.304 1.669 10 0 BDAERN CCN1c2cc(N)ccc2O[C@H](C)C1=O ZINC000011569006 535785091 /nfs/dbraw/zinc/78/50/91/535785091.db2.gz CCNPZBNZJGSQBM-SSDOTTSWSA-N 0 0 206.245 1.403 10 0 BDAERN CCc1nsc(N2CCC[C@@H]2CCCO)n1 ZINC000083671637 535911055 /nfs/dbraw/zinc/91/10/55/535911055.db2.gz LYWQCTARRLRROY-SECBINFHSA-N 0 0 241.360 1.842 10 0 BDAERN CC[C@H](O)CCNC(=O)N(C)C(C)C ZINC000190859591 535967383 /nfs/dbraw/zinc/96/73/83/535967383.db2.gz 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O=C([C@@H]1C[C@H]2C[C@H]2C1)N1C[C@@H]2[C@H](O)CC[C@@H]2C1 ZINC000712312519 712396062 /nfs/dbraw/zinc/39/60/62/712396062.db2.gz XHDXQEIJLHLIFE-HTXLXMOSSA-N 0 0 235.327 1.262 10 0 BDAERN C=C/C=C/CCNC(=O)[C@]1(OC)CCOC1 ZINC000713504167 712463954 /nfs/dbraw/zinc/46/39/54/712463954.db2.gz MNHSOGHVPKKVFE-ITKZLYELSA-N 0 0 225.288 1.040 10 0 BDAERN COCC1CC(NCc2csnn2)C1 ZINC000713983479 712476269 /nfs/dbraw/zinc/47/62/69/712476269.db2.gz BPXMHCCXWUYYJH-UHFFFAOYSA-N 0 0 213.306 1.053 10 0 BDAERN COCC1CC(NC(=S)NC(C)C)C1 ZINC000713989689 712476355 /nfs/dbraw/zinc/47/63/55/712476355.db2.gz GOYADMNKQGFGAG-UHFFFAOYSA-N 0 0 216.350 1.284 10 0 BDAERN COCC1CC(NC(=O)N2CCC(C)CC2)C1 ZINC000713990108 712476680 /nfs/dbraw/zinc/47/66/80/712476680.db2.gz NQCMBXZKNKZIQB-UHFFFAOYSA-N 0 0 240.347 1.853 10 0 BDAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000716448531 712561409 /nfs/dbraw/zinc/56/14/09/712561409.db2.gz WLSBCIAHVXBBFY-XARVFOJUSA-N 0 0 237.343 1.698 10 0 BDAERN CC(C)OC(=O)NC1CCC(C(N)=O)CC1 ZINC000716776155 712573409 /nfs/dbraw/zinc/57/34/09/712573409.db2.gz BMGNSNJFRCOAHS-UHFFFAOYSA-N 0 0 228.292 1.165 10 0 BDAERN CCCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C(C)=O)C1 ZINC000111689899 712688563 /nfs/dbraw/zinc/68/85/63/712688563.db2.gz VYPVXWAVWWNRQO-PWSUYJOCSA-N 0 0 240.347 1.202 10 0 BDAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2C[C@H](C)CO2)C1 ZINC000718398292 712757071 /nfs/dbraw/zinc/75/70/71/712757071.db2.gz QGKHUQCAGOQPNM-MVWJERBFSA-N 0 0 239.315 1.239 10 0 BDAERN Cc1coc(C(=O)NCC2CC(O)C2)c1 ZINC000718500900 712767356 /nfs/dbraw/zinc/76/73/56/712767356.db2.gz OCCOPCXXJYZNNZ-UHFFFAOYSA-N 0 0 209.245 1.089 10 0 BDAERN OCC[C@@H]1CCN(c2ccnc3ncccc23)C1 ZINC000718984328 712791714 /nfs/dbraw/zinc/79/17/14/712791714.db2.gz FJSBHKVRHTYREL-NSHDSACASA-N 0 0 243.310 1.839 10 0 BDAERN OCC1CC(Nc2ccnc3ncccc23)C1 ZINC000718988341 712792363 /nfs/dbraw/zinc/79/23/63/712792363.db2.gz ZKNPJQNVPRPASQ-UHFFFAOYSA-N 0 0 229.283 1.813 10 0 BDAERN CO[C@@]1(CNC(=O)OC(C)C)CCSC1 ZINC000719324447 712804479 /nfs/dbraw/zinc/80/44/79/712804479.db2.gz OEARNAZKTFCUOC-SNVBAGLBSA-N 0 0 233.333 1.643 10 0 BDAERN C[C@H](NC(=O)c1ccccc1F)c1cn(C)nn1 ZINC000720525223 712849121 /nfs/dbraw/zinc/84/91/21/712849121.db2.gz SJYSGMSGRQGPQK-QMMMGPOBSA-N 0 0 248.261 1.445 10 0 BDAERN Cc1cnc(N[C@@H](C)c2cn(C)nn2)nc1 ZINC000720585258 712854671 /nfs/dbraw/zinc/85/46/71/712854671.db2.gz XLKQDDXTAYSTAI-QMMMGPOBSA-N 0 0 218.264 1.087 10 0 BDAERN CC(C)n1cc(CN[C@H](C)c2cn(C)nn2)cn1 ZINC000720603947 712857860 /nfs/dbraw/zinc/85/78/60/712857860.db2.gz XENUHUWCAFLFDF-SNVBAGLBSA-N 0 0 248.334 1.443 10 0 BDAERN C[C@@H]1CCC[C@H]1c1nc(C2(N)CC2)no1 ZINC000721057246 712889025 /nfs/dbraw/zinc/88/90/25/712889025.db2.gz AZRCOFBPYFWJGQ-HTQZYQBOSA-N 0 0 207.277 1.921 10 0 BDAERN CC[C@@H]1OCC[C@@H]1c1nc(C2(N)CC2)no1 ZINC000721076370 712890067 /nfs/dbraw/zinc/89/00/67/712890067.db2.gz SPUGQMLDQAWEJD-YUMQZZPRSA-N 0 0 223.276 1.300 10 0 BDAERN CC[C@H]1OCC[C@@H]1c1nc(C2(N)CC2)no1 ZINC000721076363 712890106 /nfs/dbraw/zinc/89/01/06/712890106.db2.gz SPUGQMLDQAWEJD-JGVFFNPUSA-N 0 0 223.276 1.300 10 0 BDAERN O=C([O-])c1ccc(C[NH2+][C@H]2C[C@@H](CO)C2)s1 ZINC000707529368 954974923 /nfs/dbraw/zinc/97/49/23/954974923.db2.gz VJZCVYUCGKBAGN-OCAPTIKFSA-N 0 0 241.312 1.307 10 0 BDAERN Cc1cnn(C)c1C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000394790680 968217142 /nfs/dbraw/zinc/21/71/42/968217142.db2.gz ATPFNQGRRFTHPP-JTQLQIEISA-N 0 0 239.319 1.317 10 0 BDAERN O=C([O-])C[C@@H]1CCC[N@H+](Cc2cnc[nH]2)C1 ZINC000724776924 969125991 /nfs/dbraw/zinc/12/59/91/969125991.db2.gz QTIVHBIAJNMXGF-VIFPVBQESA-N 0 0 223.276 1.096 10 0 BDAERN CC1(C)C[N@H+](CC2(C(=O)[O-])CC2)[C@H]2COC[C@H]21 ZINC000691535679 976360689 /nfs/dbraw/zinc/36/06/89/976360689.db2.gz MNUBDWFNVLBPOR-ZJUUUORDSA-N 0 0 239.315 1.208 10 0 BDAERN O=C([O-])C1(C[N@@H+]2CC3CCC2CC3)CC1 ZINC000691616672 976376576 /nfs/dbraw/zinc/37/65/76/976376576.db2.gz XTJCYQXTBVMIIN-UHFFFAOYSA-N 0 0 209.289 1.726 10 0 BDAERN C[N@H+](C[C@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693038166 976575099 /nfs/dbraw/zinc/57/50/99/976575099.db2.gz YWGTVNGEIZZRBM-WYUUTHIRSA-N 0 0 241.331 1.333 10 0 BDAERN CCn1cc(C[N@H+](C)CC2(C(=O)[O-])CC2)cn1 ZINC000693307557 976595733 /nfs/dbraw/zinc/59/57/33/976595733.db2.gz DHDDYQKUIOCJMJ-UHFFFAOYSA-N 0 0 237.303 1.200 10 0 BDAERN Cc1cc(C[N@@H+](C)C(C)(C)C(=O)[O-])ccn1 ZINC000705836076 977296431 /nfs/dbraw/zinc/29/64/31/977296431.db2.gz LQWGWEKNSXNAQQ-UHFFFAOYSA-N 0 0 222.288 1.685 10 0 BDAERN CC(C)(C)[C@H](CO)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000393940084 972658894 /nfs/dbraw/zinc/65/88/94/972658894.db2.gz WUJAACMBWDMXBC-VIFPVBQESA-N 0 0 241.287 1.474 10 0 BDAERN O=C([O-])c1cccc(C[NH2+][C@H]2CCC[C@@H]2O)c1 ZINC000323282744 970985952 /nfs/dbraw/zinc/98/59/52/970985952.db2.gz NUVPRGJVSIMQSN-RYUDHWBXSA-N 0 0 235.283 1.388 10 0 BDAERN CC[C@@H]([NH2+]C[C@H]1CCCSC1)C(=O)[O-] ZINC000324513576 971127635 /nfs/dbraw/zinc/12/76/35/971127635.db2.gz UVSHQAPSJHGBGL-RKDXNWHRSA-N 0 0 217.334 1.582 10 0 BDAERN CC[C@@](COC)([NH2+]CCCC(C)C)C(=O)[O-] ZINC000328559065 971501446 /nfs/dbraw/zinc/50/14/46/971501446.db2.gz DGAAWUWIUQXPHP-LBPRGKRZSA-N 0 0 231.336 1.892 10 0 BDAERN CC[C@](COC)([NH2+][C@@H]1C=CCCC1)C(=O)[O-] ZINC000328562243 971502980 /nfs/dbraw/zinc/50/29/80/971502980.db2.gz HONQWGSEGQHBKR-ZYHUDNBSSA-N 0 0 227.304 1.565 10 0 BDAERN CC[C@](COC)([NH2+]C[C@@H]1CC[C@@H](C)O1)C(=O)[O-] ZINC000328576303 971510663 /nfs/dbraw/zinc/51/06/63/971510663.db2.gz ZCSGDAZSAKVWGZ-JFGNBEQYSA-N 0 0 245.319 1.023 10 0 BDAERN CCc1ccc(C[NH2+][C@H](C(=O)[O-])C2CC2)nc1 ZINC000379298603 971632210 /nfs/dbraw/zinc/63/22/10/971632210.db2.gz YKJHFMZYWIEZAY-LBPRGKRZSA-N 0 0 234.299 1.597 10 0 BDAERN CC(C)SCC[NH2+]C(C)(C)C(=O)[O-] ZINC000379356973 971635494 /nfs/dbraw/zinc/63/54/94/971635494.db2.gz PZCPUEYMBYMZRF-UHFFFAOYSA-N 0 0 205.323 1.581 10 0 BDAERN C/C(=C\C[N@@H+]1CCS[C@@H](C)CC1)C(=O)[O-] ZINC000379456762 971638286 /nfs/dbraw/zinc/63/82/86/971638286.db2.gz QEYTZXDIRHRLKE-RZCNENHTSA-N 0 0 229.345 1.845 10 0 BDAERN C[C@@H]1CSC[C@@H]1[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000379499795 971640770 /nfs/dbraw/zinc/64/07/70/971640770.db2.gz IVPNYGBUIISEKQ-BWVDBABLSA-N 0 0 215.318 1.191 10 0 BDAERN CC[C@@H](C)[NH2+]Cc1ncc(C(=O)[O-])s1 ZINC000379592860 971646303 /nfs/dbraw/zinc/64/63/03/971646303.db2.gz ZPFJQXUWZDCGAQ-ZCFIWIBFSA-N 0 0 214.290 1.729 10 0 BDAERN O=C([O-])c1occc1C[NH2+][C@@H]1CCCOCC1 ZINC000379889806 971664907 /nfs/dbraw/zinc/66/49/07/971664907.db2.gz FRNDTVAFZYPYGD-SNVBAGLBSA-N 0 0 239.271 1.637 10 0 BDAERN CC1(C)[C@@H](O)CC[N@@H+]1Cc1cc(C(=O)[O-])co1 ZINC000380020592 971669960 /nfs/dbraw/zinc/66/99/60/971669960.db2.gz MQPRHMAFZLUFNK-JTQLQIEISA-N 0 0 239.271 1.323 10 0 BDAERN CC[C@@H]([NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2C)C(=O)[O-] ZINC000322370737 951028616 /nfs/dbraw/zinc/02/86/16/951028616.db2.gz KPYSCGBGJXPUAP-HUAZRZQGSA-N 0 0 226.320 1.064 10 0 BDAERN O=C([O-])c1ccc(C[NH2+][C@H]2CCC[C@@H]2O)cc1 ZINC000323258367 951044354 /nfs/dbraw/zinc/04/43/54/951044354.db2.gz HUYBKLYFHKDNPW-RYUDHWBXSA-N 0 0 235.283 1.388 10 0 BDAERN CSC1(C[N@H+](C)CCCC(=O)[O-])CC1 ZINC000379525021 951166463 /nfs/dbraw/zinc/16/64/63/951166463.db2.gz NWOLVHKNDNFZBC-UHFFFAOYSA-N 0 0 217.334 1.679 10 0 BDAERN Cc1ncccc1C[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000381319836 951208403 /nfs/dbraw/zinc/20/84/03/951208403.db2.gz FTNPMERAMXLSRW-ZWNOBZJWSA-N 0 0 248.326 1.933 10 0 BDAERN CC1(C)C[N@H+](CCC(=O)[O-])[C@@H]1[C@H]1CCCO1 ZINC000381501338 951209795 /nfs/dbraw/zinc/20/97/95/951209795.db2.gz OYBYHXMIIKVZNK-MWLCHTKSSA-N 0 0 227.304 1.351 10 0 BDAERN CC/C=C/C[NH2+]CC1(O)CCC(C(=O)[O-])CC1 ZINC000384777247 951272094 /nfs/dbraw/zinc/27/20/94/951272094.db2.gz SULDRIVEJURKNC-ONEGZZNKSA-N 0 0 241.331 1.548 10 0 BDAERN CSC[C@@H]1CCC[N@H+](CCC(=O)[O-])C1 ZINC000389215410 951345944 /nfs/dbraw/zinc/34/59/44/951345944.db2.gz KEVAJBICVKYZQO-SECBINFHSA-N 0 0 217.334 1.536 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)CC(C)(C)C1 ZINC000395311079 951465147 /nfs/dbraw/zinc/46/51/47/951465147.db2.gz GZDNJFIJKLJBIA-VHSXEESVSA-N 0 0 229.320 1.333 10 0 BDAERN CC[C@@H]([NH2+]Cc1ccc(C(=O)[O-])cc1)[C@@H](C)O ZINC000395756169 951470439 /nfs/dbraw/zinc/47/04/39/951470439.db2.gz GXERVACMUAXSQM-BXKDBHETSA-N 0 0 237.299 1.634 10 0 BDAERN CO[C@@H](C[NH2+]CCC(C)(C)C(=O)[O-])C1CC1 ZINC000396038674 951473945 /nfs/dbraw/zinc/47/39/45/951473945.db2.gz QFRNHHFUPHGFBR-JTQLQIEISA-N 0 0 229.320 1.502 10 0 BDAERN Cc1nc(C[N@H+]2C[C@@H](C(=O)[O-])CC[C@H]2C)co1 ZINC000397108917 951527480 /nfs/dbraw/zinc/52/74/80/951527480.db2.gz QXQOAWIQJZFYLB-SCZZXKLOSA-N 0 0 238.287 1.668 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1Cc1ccnn1C ZINC000397490972 951564073 /nfs/dbraw/zinc/56/40/73/951564073.db2.gz LOCLJLHHODXCRJ-ZJUUUORDSA-N 0 0 237.303 1.105 10 0 BDAERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](Cc2cncnc2)C1 ZINC000398692929 951598635 /nfs/dbraw/zinc/59/86/35/951598635.db2.gz OLCTVZGFAJKJFM-ONGXEEELSA-N 0 0 235.287 1.019 10 0 BDAERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CC2(O)CCCC2)C1 ZINC000398723658 951601879 /nfs/dbraw/zinc/60/18/79/951601879.db2.gz ZMHDDMBFYPGPQD-MNOVXSKESA-N 0 0 241.331 1.334 10 0 BDAERN CCCC[C@H]([NH2+]C[C@@H](OC)C(C)C)C(=O)[O-] ZINC000381965753 971792092 /nfs/dbraw/zinc/79/20/92/971792092.db2.gz AGHMPMDIBKOUIR-WDEREUQCSA-N 0 0 231.336 1.890 10 0 BDAERN C/C(=C/C[NH2+][C@H]1CCOC1(C)C)C(=O)[O-] ZINC000382011168 971795129 /nfs/dbraw/zinc/79/51/29/971795129.db2.gz MOHBOMBDGJELQO-OTOXVQDCSA-N 0 0 213.277 1.174 10 0 BDAERN C/C(=C\C[N@@H+]1CCC[C@@H](CO)CC1)C(=O)[O-] ZINC000382428983 971812789 /nfs/dbraw/zinc/81/27/89/971812789.db2.gz ZENKWUMLZHZMCO-LLMHMKPQSA-N 0 0 227.304 1.112 10 0 BDAERN Cc1cnccc1C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000384888671 971965241 /nfs/dbraw/zinc/96/52/41/971965241.db2.gz XHKCARRQDGOSGV-LBPRGKRZSA-N 0 0 236.315 1.979 10 0 BDAERN Cc1c(C(=O)[O-])cc(C[NH2+]Cc2ccco2)n1C ZINC000385453798 972000107 /nfs/dbraw/zinc/00/01/07/972000107.db2.gz DYHCYJPAJHMOHM-UHFFFAOYSA-N 0 0 248.282 1.915 10 0 BDAERN CO[C@@H](C[NH2+][C@H](C(=O)[O-])C1CC1)c1ccccc1 ZINC000385936910 972023405 /nfs/dbraw/zinc/02/34/05/972023405.db2.gz FJOHNWWSLWRZNG-STQMWFEESA-N 0 0 249.310 1.827 10 0 BDAERN CC[C@@H]1[C@H](CO)CC[N@@H+]1CCCCC(=O)[O-] ZINC000385918677 972022295 /nfs/dbraw/zinc/02/22/95/972022295.db2.gz SKUSGYJCBFGOQC-WDEREUQCSA-N 0 0 229.320 1.334 10 0 BDAERN CC(C)[C@H]([NH2+][C@@H]1COC2(CCC2)C1)C(=O)[O-] ZINC000688313542 954624621 /nfs/dbraw/zinc/62/46/21/954624621.db2.gz CQCCSZXLFFSWIY-UWVGGRQHSA-N 0 0 227.304 1.397 10 0 BDAERN O=C([O-])[C@@H](C1CC1)[N@@H+]1CCC[C@H](F)C1 ZINC000689407438 954659343 /nfs/dbraw/zinc/65/93/43/954659343.db2.gz VNQVWQZLIVODOH-DTWKUNHWSA-N 0 0 201.241 1.284 10 0 BDAERN CN1CCC[C@@H]1C[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000692144840 954692706 /nfs/dbraw/zinc/69/27/06/954692706.db2.gz NCKXFAVHJXJGOX-LLVKDONJSA-N 0 0 242.363 1.513 10 0 BDAERN Cc1ccnc(C[N@@H+]2CC[C@H](C(=O)[O-])[C@H](C)C2)n1 ZINC000692614629 954704078 /nfs/dbraw/zinc/70/40/78/954704078.db2.gz DQZKXUTZBGFGCI-KOLCDFICSA-N 0 0 249.314 1.328 10 0 BDAERN CC(C)(C)C[N@H+](CCC(C)(C)O)CC(=O)[O-] ZINC000692601538 954704335 /nfs/dbraw/zinc/70/43/35/954704335.db2.gz USTWHOHCLKIEPE-UHFFFAOYSA-N 0 0 231.336 1.580 10 0 BDAERN CO[C@@H](C[NH2+][C@@H](C(=O)[O-])C(C)C)C1CCCC1 ZINC000692928413 954712554 /nfs/dbraw/zinc/71/25/54/954712554.db2.gz DDPDUGWJBKBTKG-NWDGAFQWSA-N 0 0 243.347 1.890 10 0 BDAERN C[C@@H]1CC[N@H+](C[C@H](O)C(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000693489291 954760275 /nfs/dbraw/zinc/76/02/75/954760275.db2.gz LSLVPADQHYXOPW-VWYCJHECSA-N 0 0 243.347 1.436 10 0 BDAERN C[C@@H]1CC[N@H+](Cc2cncnc2)C[C@@H]1C(=O)[O-] ZINC000693514820 954764731 /nfs/dbraw/zinc/76/47/31/954764731.db2.gz OFLNVDDPRRJLML-KOLCDFICSA-N 0 0 235.287 1.019 10 0 BDAERN Cc1cnc(C[NH+]2CCC(C)(C(=O)[O-])CC2)cn1 ZINC000693808202 954769954 /nfs/dbraw/zinc/76/99/54/954769954.db2.gz SQUAJMRWBABYOX-UHFFFAOYSA-N 0 0 249.314 1.472 10 0 BDAERN CC(C)n1ccnc1C[NH2+]CCCCC(=O)[O-] ZINC000699959079 954860431 /nfs/dbraw/zinc/86/04/31/954860431.db2.gz NCPSRNPZCFGKPW-UHFFFAOYSA-N 0 0 239.319 1.809 10 0 BDAERN Cc1cnc(C[N@@H+]2C[C@@H](C)C[C@H](C(=O)[O-])C2)o1 ZINC000700334352 954865504 /nfs/dbraw/zinc/86/55/04/954865504.db2.gz PODLKWZECVYDIE-WPRPVWTQSA-N 0 0 238.287 1.526 10 0 BDAERN C[C@@H](CF)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000702640247 954905054 /nfs/dbraw/zinc/90/50/54/954905054.db2.gz GGDJWRWYHKFJPE-QMMMGPOBSA-N 0 0 211.236 1.832 10 0 BDAERN C[C@H](Cc1ccccn1)[NH2+]C[C@@H](C)C(=O)[O-] ZINC000703292792 954910784 /nfs/dbraw/zinc/91/07/84/954910784.db2.gz FQILGVYNIXBOOI-NXEZZACHSA-N 0 0 222.288 1.323 10 0 BDAERN O=C([O-])CCCC[N@@H+]1CCC12CCOCC2 ZINC000708263917 954995157 /nfs/dbraw/zinc/99/51/57/954995157.db2.gz MTZRJPLSLCICKF-UHFFFAOYSA-N 0 0 227.304 1.496 10 0 BDAERN CCC[N@H+](CC(=O)[O-])Cc1cnn(C)c1Cl ZINC000712439616 955066349 /nfs/dbraw/zinc/06/63/49/955066349.db2.gz HHOFUNFPLVSXIO-UHFFFAOYSA-N 0 0 245.710 1.370 10 0 BDAERN Cc1c[nH]nc1C[N@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C ZINC000715423814 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CC[C@H]([NH2+]Cc1cccc(C(=O)[O-])c1)[C@@H](C)O ZINC000386929326 972092035 /nfs/dbraw/zinc/09/20/35/972092035.db2.gz RAWRYBVYJBDQLG-SKDRFNHKSA-N 0 0 237.299 1.634 10 0 BDAERN C[C@@H]([NH2+]Cc1ccccc1CC(=O)[O-])[C@H](C)O ZINC000387292268 972115845 /nfs/dbraw/zinc/11/58/45/972115845.db2.gz OBNZZWOTDWCEHL-ZJUUUORDSA-N 0 0 237.299 1.173 10 0 BDAERN C[C@@H]1C[N@H+](Cc2ccccc2CC(=O)[O-])C[C@@H]1O ZINC000387852026 972144363 /nfs/dbraw/zinc/14/43/63/972144363.db2.gz JGMRGLOFVIXOLK-MFKMUULPSA-N 0 0 249.310 1.126 10 0 BDAERN C[C@@H]1CC[C@@H]1[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000389591818 972233675 /nfs/dbraw/zinc/23/36/75/972233675.db2.gz MJSIMWLRGPAEAY-APPZFPTMSA-N 0 0 209.245 1.866 10 0 BDAERN CCC[C@@H]([NH2+]Cc1snnc1C)C(=O)[O-] ZINC000389751491 972243911 /nfs/dbraw/zinc/24/39/11/972243911.db2.gz ZELDGGAHWSOGRQ-SSDOTTSWSA-N 0 0 229.305 1.189 10 0 BDAERN CCc1ccc(C[N@@H+](C)[C@H](CC)C(=O)[O-])nc1 ZINC000383368977 968112083 /nfs/dbraw/zinc/11/20/83/968112083.db2.gz XYYKXEFPPUUAQD-GFCCVEGCSA-N 0 0 236.315 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C[C@@H]1COCCC[N@@H+]1CC1(CC(=O)[O-])CC1 ZINC000399506921 973223568 /nfs/dbraw/zinc/22/35/68/973223568.db2.gz FJRJRDBETSCGCN-SNVBAGLBSA-N 0 0 227.304 1.352 10 0 BDAERN C[N@@H+](Cc1ccccc1C(=O)[O-])C[C@H]1CCOC1 ZINC000399572979 973228536 /nfs/dbraw/zinc/22/85/36/973228536.db2.gz ZUGOEBFKWRSPME-LLVKDONJSA-N 0 0 249.310 1.853 10 0 BDAERN C[C@@]([NH2+]Cc1cscn1)(C(=O)[O-])C1CC1 ZINC000686001401 976098512 /nfs/dbraw/zinc/09/85/12/976098512.db2.gz CQTDCRCWQRFPRY-JTQLQIEISA-N 0 0 226.301 1.486 10 0 BDAERN CC(C)C[C@H]([NH2+][C@@H]1COC[C@H]1C)C(=O)[O-] ZINC000687954996 976159359 /nfs/dbraw/zinc/15/93/59/976159359.db2.gz NTBGQESQWFHOLV-KXUCPTDWSA-N 0 0 215.293 1.110 10 0 BDAERN O=C([O-])[C@H]1C[C@H](O)C[N@@H+](CCCC2CCC2)C1 ZINC000688400761 976176642 /nfs/dbraw/zinc/17/66/42/976176642.db2.gz IBMUTEAETAJUPJ-RYUDHWBXSA-N 0 0 241.331 1.334 10 0 BDAERN CC[C@@H]1C[N@H+](CC2(CC(=O)[O-])CC2)C[C@H](C)O1 ZINC000689124355 976228576 /nfs/dbraw/zinc/22/85/76/976228576.db2.gz KWGFJHJHLQTMMV-WDEREUQCSA-N 0 0 241.331 1.741 10 0 BDAERN CC[C@H]([NH2+]CCc1ncc(C)cc1C)C(=O)[O-] ZINC000689506317 976257436 /nfs/dbraw/zinc/25/74/36/976257436.db2.gz VIWTZVVNQLSWHI-NSHDSACASA-N 0 0 236.315 1.694 10 0 BDAERN CC(C)(C)N1CC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000689982937 976272494 /nfs/dbraw/zinc/27/24/94/976272494.db2.gz ULTVDMWHUAPXSX-MNOVXSKESA-N 0 0 240.347 1.312 10 0 BDAERN C[N@H+](CCC(C)(C)C(=O)[O-])C[C@H](O)C1CC1 ZINC000690226735 976281941 /nfs/dbraw/zinc/28/19/41/976281941.db2.gz XGJMNKQJYMFHCF-JTQLQIEISA-N 0 0 229.320 1.190 10 0 BDAERN CC(C)OCCC[N@@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C ZINC000690408799 976289720 /nfs/dbraw/zinc/28/97/20/976289720.db2.gz JTBPMXUIQLNDLO-VXGBXAGGSA-N 0 0 243.347 1.987 10 0 BDAERN O=C([O-])C[C@@H](CNc1cc[nH+]cc1)C1CC1 ZINC000690439161 976294537 /nfs/dbraw/zinc/29/45/37/976294537.db2.gz HGEFKJHGLGRAAX-JTQLQIEISA-N 0 0 220.272 1.416 10 0 BDAERN CC(C)(C)[C@H]([NH2+]CCOC1CCC1)C(=O)[O-] ZINC000690728540 976329518 /nfs/dbraw/zinc/32/95/18/976329518.db2.gz 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344940543 /nfs/dbraw/zinc/94/05/43/344940543.db2.gz MCHUVZXWTQTPQI-QUBYGPBYSA-N 0 0 202.200 1.249 10 0 BDAERN Cc1ccnc(S[C@H](C)[C@H](C)O)c1N ZINC000235570939 344947372 /nfs/dbraw/zinc/94/73/72/344947372.db2.gz OWIPYOWWKTYRRR-JGVFFNPUSA-N 0 0 212.318 1.834 10 0 BDAERN Cc1ccc(O)c(C(=O)N2CC[C@H](CCO)C2)c1 ZINC000127272651 178785243 /nfs/dbraw/zinc/78/52/43/178785243.db2.gz DATCERHMOVYUNH-LLVKDONJSA-N 0 0 249.310 1.545 10 0 BDAERN O=c1[nH][nH]c(=S)n1Cc1cccs1 ZINC000061591167 345011174 /nfs/dbraw/zinc/01/11/74/345011174.db2.gz UITVOWRIQNGFAS-UHFFFAOYSA-N 0 0 213.287 1.344 10 0 BDAERN Oc1cccc2ccc(C3OCCO3)nc12 ZINC000044229047 344986538 /nfs/dbraw/zinc/98/65/38/344986538.db2.gz SRIPJHITSJCWGO-UHFFFAOYSA-N 0 0 217.224 1.986 10 0 BDAERN CCCO[C@@H]1CC2(CC[C@H]1O)OCCO2 ZINC000044234421 344987901 /nfs/dbraw/zinc/98/79/01/344987901.db2.gz BMDFPXWJENLKQE-NXEZZACHSA-N 0 0 216.277 1.070 10 0 BDAERN C[C@H]1CCCN1C1N=NC(=S)S1 ZINC000044241446 344991478 /nfs/dbraw/zinc/99/14/78/344991478.db2.gz 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CCN(CC1CC1)C(=O)[C@H]1CC[C@H](C)O1 ZINC000154427758 345036452 /nfs/dbraw/zinc/03/64/52/345036452.db2.gz NYRYJHHUGMFXPN-GXSJLCMTSA-N 0 0 211.305 1.812 10 0 BDAERN COc1ccc(=O)[nH]c1OC(F)(F)F ZINC000238383530 345036910 /nfs/dbraw/zinc/03/69/10/345036910.db2.gz COVMCZVVERYZHT-UHFFFAOYSA-N 0 0 209.123 1.694 10 0 BDAERN CC(C)N(C)C(=O)N[C@H]1CCCn2ncnc21 ZINC000408283097 345039594 /nfs/dbraw/zinc/03/95/94/345039594.db2.gz GAOGHVKNNWGDBN-VIFPVBQESA-N 0 0 237.307 1.163 10 0 BDAERN COc1cnc(C=O)c(C(F)(F)F)c1 ZINC000238402502 345041862 /nfs/dbraw/zinc/04/18/62/345041862.db2.gz OEJKAXRQLYDODE-UHFFFAOYSA-N 0 0 205.135 1.922 10 0 BDAERN Cc1ccc(O[C@H](CC[NH3+])C(=O)[O-])cc1C ZINC000077335360 178818535 /nfs/dbraw/zinc/81/85/35/178818535.db2.gz AGBLHOFNYCASEY-LLVKDONJSA-N 0 0 223.272 1.484 10 0 BDAERN Nc1ccc(C=O)c(OC(F)(F)F)c1 ZINC000238584003 345082465 /nfs/dbraw/zinc/08/24/65/345082465.db2.gz IACIEMIKLGIVTE-UHFFFAOYSA-N 0 0 205.135 1.980 10 0 BDAERN CSCCCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000155541589 345086551 /nfs/dbraw/zinc/08/65/51/345086551.db2.gz CMIHEFLSBLJXSY-ZJUUUORDSA-N 0 0 231.361 1.813 10 0 BDAERN Cc1cnc(Br)cc1C=O ZINC000238496481 345059620 /nfs/dbraw/zinc/05/96/20/345059620.db2.gz FMOTWAQASFCESA-UHFFFAOYSA-N 0 0 200.035 1.965 10 0 BDAERN CC(C)[C@H](C)NS(=O)(=O)N1CCCCC1 ZINC000248292793 345100504 /nfs/dbraw/zinc/10/05/04/345100504.db2.gz UXYLFNONTBWVED-JTQLQIEISA-N 0 0 234.365 1.351 10 0 BDAERN Nc1cnn(C[C@@H]2C[C@@H]3CCC[C@@H]3O2)c1 ZINC000720860784 537888707 /nfs/dbraw/zinc/88/87/07/537888707.db2.gz LHKNUJGRTHHHKJ-LSJOCFKGSA-N 0 0 207.277 1.423 10 0 BDAERN Nc1ncc(OC(F)(F)F)cc1C=O ZINC000238696123 345111704 /nfs/dbraw/zinc/11/17/04/345111704.db2.gz XZHCHEGXHQWVBT-UHFFFAOYSA-N 0 0 206.123 1.375 10 0 BDAERN Cc1ccc([C@@H](C(=O)[O-])N2CC[NH2+]CC2)cc1C ZINC000037963584 178831204 /nfs/dbraw/zinc/83/12/04/178831204.db2.gz CTJINZYJFVOWMG-ZDUSSCGKSA-N 0 0 248.326 1.334 10 0 BDAERN CC(=O)C[C@H](C)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000408326311 345171965 /nfs/dbraw/zinc/17/19/65/345171965.db2.gz LDXCCDYTPUKRPN-INTQDDNPSA-N 0 0 227.304 1.285 10 0 BDAERN Cc1noc([C@H](C)NC(=O)[C@H]2CC[C@@H](C)O2)n1 ZINC000408319705 345144108 /nfs/dbraw/zinc/14/41/08/345144108.db2.gz ICFUCBVBWOWMKW-BKPPORCPSA-N 0 0 239.275 1.123 10 0 BDAERN O=C(NCC1CCC1)N[C@@H]1CCCC[C@@H]1CO ZINC000408323746 345154166 /nfs/dbraw/zinc/15/41/66/345154166.db2.gz BYKLGTOQDJHTKQ-VXGBXAGGSA-N 0 0 240.347 1.637 10 0 BDAERN CCOc1nc(Br)nc(CC)c1O ZINC000307214441 345239977 /nfs/dbraw/zinc/23/99/77/345239977.db2.gz RPPZNHHVTUEISH-UHFFFAOYSA-N 0 0 247.092 1.906 10 0 BDAERN C[C@@H]1C[C@](O)(c2ccncc2F)CS1 ZINC000157358308 345257425 /nfs/dbraw/zinc/25/74/25/345257425.db2.gz BUWZSMJRNJDLCP-GMSGAONNSA-N 0 0 213.277 1.934 10 0 BDAERN CC(C)C1=NC2=N[C@H](C)C[C@@H](C(F)F)N2N1 ZINC000720940415 537892760 /nfs/dbraw/zinc/89/27/60/537892760.db2.gz ITXZVUWWCHDPAH-RQJHMYQMSA-N 0 0 230.262 1.643 10 0 BDAERN CNc1nc(Cl)nc(NCC(F)F)n1 ZINC000148224619 345352122 /nfs/dbraw/zinc/35/21/22/345352122.db2.gz YHPRFZDVAYWMAX-UHFFFAOYSA-N 0 0 223.614 1.244 10 0 BDAERN COc1cc(OC(F)(F)F)ncc1[N+](=O)[O-] ZINC000390293560 345358535 /nfs/dbraw/zinc/35/85/35/345358535.db2.gz ZQJJPHPGDNPGBH-UHFFFAOYSA-N 0 0 238.121 1.897 10 0 BDAERN CCC1C[NH+]([C@@H]2CCC[C@]2(C)C(=O)[O-])C1 ZINC000134917781 345426131 /nfs/dbraw/zinc/42/61/31/345426131.db2.gz XCLPVSDLJDRGRP-PWSUYJOCSA-N 0 0 211.305 1.972 10 0 BDAERN C[C@H](c1cccs1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000251748330 345505799 /nfs/dbraw/zinc/50/57/99/345505799.db2.gz AECNOFGHQSEMOU-RKDXNWHRSA-N 0 0 240.328 1.168 10 0 BDAERN Cc1cc(Cl)cn2cc(CCO)nc12 ZINC000585655991 345465923 /nfs/dbraw/zinc/46/59/23/345465923.db2.gz WQCUYDXFDNAHLD-UHFFFAOYSA-N 0 0 210.664 1.831 10 0 BDAERN C[C@@H]1C[C@@H](C)CN(c2ccc(N)nn2)C1 ZINC000159887249 345480346 /nfs/dbraw/zinc/48/03/46/345480346.db2.gz RRDTXUNVFNSYAK-RKDXNWHRSA-N 0 0 206.293 1.541 10 0 BDAERN NC(=O)N1c2ccccc2NC[C@@H]1c1cnco1 ZINC000616691354 345520345 /nfs/dbraw/zinc/52/03/45/345520345.db2.gz 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ZINC000669375336 537956385 /nfs/dbraw/zinc/95/63/85/537956385.db2.gz XSBXVYOKXDPBSD-UHFFFAOYSA-N 0 0 207.185 1.520 10 0 BDAERN Cn1cnc(-c2nnc(Br)o2)c1 ZINC000236106114 346195971 /nfs/dbraw/zinc/19/59/71/346195971.db2.gz JKJQCYIFCOVTHQ-UHFFFAOYSA-N 0 0 229.037 1.233 10 0 BDAERN O=C(Nc1cc(Cl)ncn1)C(F)F ZINC000236140913 346196946 /nfs/dbraw/zinc/19/69/46/346196946.db2.gz LQPAPFACRRRXGQ-UHFFFAOYSA-N 0 0 207.567 1.334 10 0 BDAERN Cn1nnc(Br)c1[C@H](O)C1CC1 ZINC000236137584 346197427 /nfs/dbraw/zinc/19/74/27/346197427.db2.gz QHTUUINOZPKADI-ZCFIWIBFSA-N 0 0 232.081 1.021 10 0 BDAERN CNS(=O)(=O)[C@@H](c1cccs1)C1CC1 ZINC000669375853 537957336 /nfs/dbraw/zinc/95/73/36/537957336.db2.gz WVUMEYOWEHLPIU-SECBINFHSA-N 0 0 231.342 1.748 10 0 BDAERN Nc1ccnc(SC[C@H]2CCCO2)c1 ZINC000236359436 346229481 /nfs/dbraw/zinc/22/94/81/346229481.db2.gz CDSOCJASFYOPQS-SECBINFHSA-N 0 0 210.302 1.935 10 0 BDAERN COc1cccc(OC)c1[C@H](C)S(N)(=O)=O ZINC000669375850 537957670 /nfs/dbraw/zinc/95/76/70/537957670.db2.gz 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C[C@H]1C[C@H]1CNc1nc(N)nc(Cl)n1 ZINC000167386810 346244262 /nfs/dbraw/zinc/24/42/62/346244262.db2.gz NIJWKZWXGGCANY-WHFBIAKZSA-N 0 0 213.672 1.175 10 0 BDAERN Nc1nc(Cl)cc(N[C@@H]2C=C[C@@H](CO)C2)n1 ZINC000034306878 346244360 /nfs/dbraw/zinc/24/43/60/346244360.db2.gz DKWGUXGAGXYRNE-RNFRBKRXSA-N 0 0 240.694 1.061 10 0 BDAERN Cc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1O ZINC000019837431 179013578 /nfs/dbraw/zinc/01/35/78/179013578.db2.gz QEIXPZYFKRMJDU-QWRGUYRKSA-N 0 0 249.310 1.950 10 0 BDAERN Nc1n[nH]cc1C(=O)c1ccccc1F ZINC000034343986 346250115 /nfs/dbraw/zinc/25/01/15/346250115.db2.gz FERYJBLQEVRICD-UHFFFAOYSA-N 0 0 205.192 1.362 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC[C@@H]1C1CC1 ZINC000669376007 537959532 /nfs/dbraw/zinc/95/95/32/537959532.db2.gz BHFIUPGIJAYQCL-ZJUUUORDSA-N 0 0 217.334 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H](C)Cc1cccs1 ZINC000669376225 537960785 /nfs/dbraw/zinc/96/07/85/537960785.db2.gz KHSVXFRNPMDVGO-ZETCQYMHSA-N 0 0 219.331 1.228 10 0 BDAERN O=S1(=O)CC[C@@H](Nc2ccc(F)cc2)C1 ZINC000005569884 346255553 /nfs/dbraw/zinc/25/55/53/346255553.db2.gz CDIGBBHGRFGKLL-SNVBAGLBSA-N 0 0 229.276 1.425 10 0 BDAERN CNS(=O)(=O)[C@H]1CCO[C@H](C(C)(C)C)C1 ZINC000669376318 537960828 /nfs/dbraw/zinc/96/08/28/537960828.db2.gz NUZDAABZPBBSBL-IUCAKERBSA-N 0 0 235.349 1.129 10 0 BDAERN CNS(=O)(=O)[C@H]1c2ccccc2OC[C@H]1C ZINC000669376439 537960902 /nfs/dbraw/zinc/96/09/02/537960902.db2.gz SJADRPHDCHKLCL-LDYMZIIASA-N 0 0 241.312 1.305 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCCC[C@H]2O)c1O ZINC000051990774 179024530 /nfs/dbraw/zinc/02/45/30/179024530.db2.gz LBUNHUOORXDPCF-NWDGAFQWSA-N 0 0 249.310 1.734 10 0 BDAERN Cc1cccc(C(=O)NC[C@@H]2CCCCO2)c1N ZINC000042811300 179017754 /nfs/dbraw/zinc/01/77/54/179017754.db2.gz BYKGZRWMUUGXRD-NSHDSACASA-N 0 0 248.326 1.876 10 0 BDAERN COc1nccnc1[C@H]1CCCC(=O)C1 ZINC000167564969 346279691 /nfs/dbraw/zinc/27/96/91/346279691.db2.gz QFGOSKNKNYUMTJ-QMMMGPOBSA-N 0 0 206.245 1.712 10 0 BDAERN COC1CC(Nc2cncc(Cl)n2)C1 ZINC000230594621 346299096 /nfs/dbraw/zinc/29/90/96/346299096.db2.gz BEHKQNMUQVXTMF-UHFFFAOYSA-N 0 0 213.668 1.719 10 0 BDAERN CC[C@H](CSC)N(C)CC(F)(F)CN ZINC000308571328 537965095 /nfs/dbraw/zinc/96/50/95/537965095.db2.gz KLYOUHFASVAFKS-MRVPVSSYSA-N 0 0 226.336 1.654 10 0 BDAERN Cc1cccc(C)c1O[C@@H](CCC[NH3+])C(=O)[O-] ZINC000077374059 179047377 /nfs/dbraw/zinc/04/73/77/179047377.db2.gz HHHBYVJVNZULGX-NSHDSACASA-N 0 0 237.299 1.874 10 0 BDAERN CC(=O)N[C@H](C[NH+](C)C)c1ccccc1 ZINC000052554414 346344268 /nfs/dbraw/zinc/34/42/68/346344268.db2.gz CEWZBWDIUJLPNM-GFCCVEGCSA-N 0 0 206.289 1.425 10 0 BDAERN O=C(CC1CC1)N1CCC[C@H]1CCCO ZINC000052759474 346372054 /nfs/dbraw/zinc/37/20/54/346372054.db2.gz AQVBYXLICYJXFJ-NSHDSACASA-N 0 0 211.305 1.550 10 0 BDAERN CCc1cnc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)o1 ZINC000300713931 346373613 /nfs/dbraw/zinc/37/36/13/346373613.db2.gz UZLQTEOQMJGJFA-ILWJIGKKSA-N 0 0 234.299 1.899 10 0 BDAERN CCCCc1ccoc1S(=O)(=O)NCC ZINC000675054913 537978315 /nfs/dbraw/zinc/97/83/15/537978315.db2.gz WNGASWMUAXURGJ-UHFFFAOYSA-N 0 0 231.317 1.920 10 0 BDAERN Cc1[n-]n(C)c(=O)c1-c1ccc(C[NH3+])s1 ZINC000675054875 537977995 /nfs/dbraw/zinc/97/79/95/537977995.db2.gz VEIFZTNHPPZRSX-UHFFFAOYSA-N 0 0 223.301 1.621 10 0 BDAERN Cc1cc(C)cc([C@@H](C)S(N)(=O)=O)c1 ZINC000148530632 537978099 /nfs/dbraw/zinc/97/80/99/537978099.db2.gz RKMFNJZEQPYFHD-SECBINFHSA-N 0 0 213.302 1.653 10 0 BDAERN COC(=O)c1csc([C@H]2CSCCO2)n1 ZINC000167667773 346463762 /nfs/dbraw/zinc/46/37/62/346463762.db2.gz HPKXTFPKLOUDBP-SSDOTTSWSA-N 0 0 245.325 1.734 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N2OC3CCC2CC3)O1 ZINC000636404631 346477741 /nfs/dbraw/zinc/47/77/41/346477741.db2.gz SPYYSRTYUCFISY-AGVGLQIMSA-N 0 0 225.288 1.639 10 0 BDAERN O=C1N=NC(c2ccc3ccccc3n2)O1 ZINC000070030355 349964701 /nfs/dbraw/zinc/96/47/01/349964701.db2.gz ABJGHWZADOOFES-UHFFFAOYSA-N 0 0 213.196 1.990 10 0 BDAERN CN(C)c1noc(-c2ccc(N)s2)n1 ZINC000161912938 346502299 /nfs/dbraw/zinc/50/22/99/346502299.db2.gz PEVPAVQBYHQZFV-UHFFFAOYSA-N 0 0 210.262 1.446 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000387832465 347102876 /nfs/dbraw/zinc/10/28/76/347102876.db2.gz YLUILUDXCXKFMS-CHWFTXMASA-N 0 0 211.305 1.452 10 0 BDAERN Cc1cccc(N)c1-c1nnnn1C(C)C ZINC000042014910 179119314 /nfs/dbraw/zinc/11/93/14/179119314.db2.gz XESGEBXKSGAMCA-UHFFFAOYSA-N 0 0 217.276 1.812 10 0 BDAERN Cc1cccc(N)c1NC(=O)[C@H]1CCCO1 ZINC000034974118 179120347 /nfs/dbraw/zinc/12/03/47/179120347.db2.gz RQUNBKXVKWFKDM-SNVBAGLBSA-N 0 0 220.272 1.695 10 0 BDAERN Cc1cccc(N)c1NS(=O)(=O)C(C)C ZINC000037657243 179120497 /nfs/dbraw/zinc/12/04/97/179120497.db2.gz IEVHEJPQFQEWSN-UHFFFAOYSA-N 0 0 228.317 1.727 10 0 BDAERN Cc1cccc(N)c1NCc1ncc[nH]1 ZINC000083343802 179120818 /nfs/dbraw/zinc/12/08/18/179120818.db2.gz YQXZWEMAIRCTSZ-UHFFFAOYSA-N 0 0 202.261 1.912 10 0 BDAERN FC(F)OC1CCC2(CC1)OCCO2 ZINC000164145017 346592537 /nfs/dbraw/zinc/59/25/37/346592537.db2.gz QXLFQQPTDPIQCC-UHFFFAOYSA-N 0 0 208.204 1.911 10 0 BDAERN C1COC2(CCC(O[C@H]3CCOC3)CC2)O1 ZINC000164140611 346592728 /nfs/dbraw/zinc/59/27/28/346592728.db2.gz CGNXAWDKGGAWJY-NSHDSACASA-N 0 0 228.288 1.478 10 0 BDAERN O=C(c1cnccc1Cl)N1CCCO1 ZINC000164243734 346596997 /nfs/dbraw/zinc/59/69/97/346596997.db2.gz ZGKPYPPURQMLJU-UHFFFAOYSA-N 0 0 212.636 1.513 10 0 BDAERN COC(=O)[C@]1(C)OC12CCC(OC)CC2 ZINC000164348120 346601389 /nfs/dbraw/zinc/60/13/89/346601389.db2.gz YOJLNPRKEQQGAD-JZQLECPJSA-N 0 0 214.261 1.276 10 0 BDAERN S=C(NC[C@H]1CSCCS1)NC1CC1 ZINC000164539496 346608983 /nfs/dbraw/zinc/60/89/83/346608983.db2.gz XEHCWUCTISOSPJ-QMMMGPOBSA-N 0 0 248.442 1.462 10 0 BDAERN Cc1nc2c(Br)cncc2c(=O)[nH]1 ZINC000585681373 346654144 /nfs/dbraw/zinc/65/41/44/346654144.db2.gz ZYZQTSOBGPJQLC-UHFFFAOYSA-N 0 0 240.060 1.801 10 0 BDAERN N=C(NO)c1ncc(Br)cc1F ZINC000585681361 346654150 /nfs/dbraw/zinc/65/41/50/346654150.db2.gz TYHXZQABBUKAOZ-UHFFFAOYSA-N 0 0 234.028 1.287 10 0 BDAERN C[C@@H](Cc1ccc(Br)cc1)NN ZINC000166114574 346665688 /nfs/dbraw/zinc/66/56/88/346665688.db2.gz YTGFCIREBCLCNF-ZETCQYMHSA-N 0 0 229.121 1.843 10 0 BDAERN C[S@](=O)Cc1ccc(Br)cc1N ZINC000164847981 346629504 /nfs/dbraw/zinc/62/95/04/346629504.db2.gz TXDPGZKIVUNFIB-GFCCVEGCSA-N 0 0 248.145 1.910 10 0 BDAERN COC(=O)[C@@H](C)c1cc(F)c(N)cc1F ZINC000203451984 346633765 /nfs/dbraw/zinc/63/37/65/346633765.db2.gz CFHUPRRDSABNIU-YFKPBYRVSA-N 0 0 215.199 1.824 10 0 BDAERN CC(=O)CCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000203587185 346641291 /nfs/dbraw/zinc/64/12/91/346641291.db2.gz XMTJDWVABCHEPC-NWDGAFQWSA-N 0 0 239.315 1.526 10 0 BDAERN COC(=O)C(=O)[C@@H](Br)C(C)C ZINC000167633780 346713356 /nfs/dbraw/zinc/71/33/56/346713356.db2.gz GRONMJQFTUFGNG-YFKPBYRVSA-N 0 0 223.066 1.148 10 0 BDAERN C[NH2+][C@@H](C(=O)[O-])C(C)(C)Cc1ccccc1 ZINC000166455899 346676986 /nfs/dbraw/zinc/67/69/86/346676986.db2.gz FYJLSKQBORQIDN-NSHDSACASA-N 0 0 221.300 1.928 10 0 BDAERN Cc1cccc(NCCN2CCNC2=O)c1C ZINC000020055895 179145437 /nfs/dbraw/zinc/14/54/37/179145437.db2.gz OEAPOTKRBVORDI-UHFFFAOYSA-N 0 0 233.315 1.741 10 0 BDAERN Cc1cccc(N[C@H](C(N)=O)[C@H]2CCOC2)c1 ZINC000037943407 179156266 /nfs/dbraw/zinc/15/62/66/179156266.db2.gz FWQJWOVHFSGFFX-JQWIXIFHSA-N 0 0 234.299 1.297 10 0 BDAERN Cc1cc(N[C@@H]2CCCn3ncnc32)ncn1 ZINC000301560239 187371506 /nfs/dbraw/zinc/37/15/06/187371506.db2.gz JZPBDGSDTUUDPP-SECBINFHSA-N 0 0 230.275 1.324 10 0 BDAERN O=C(NCCCCCCCCO)C(F)(F)F ZINC000168550603 346737489 /nfs/dbraw/zinc/73/74/89/346737489.db2.gz IUWKQWBSBPVDBT-UHFFFAOYSA-N 0 0 241.253 1.998 10 0 in-vitro BDAERN CC[C@H](C)[C@H]1N(C(C)=O)C[C@@]12C[C@H]1O[C@H]1C2 ZINC000669380041 537985984 /nfs/dbraw/zinc/98/59/84/537985984.db2.gz GTCLRQDMODBBIP-BQSNPHCVSA-N 0 0 223.316 1.811 10 0 BDAERN Cc1cccc(OCCn2cc(N)ccc2=O)c1 ZINC000033512589 179169827 /nfs/dbraw/zinc/16/98/27/179169827.db2.gz YDXXSPUDSNZOFA-UHFFFAOYSA-N 0 0 244.294 1.818 10 0 BDAERN Cc1cccc(OCC(=O)NC(C)C)c1N ZINC000035283667 179163549 /nfs/dbraw/zinc/16/35/49/179163549.db2.gz DKASHSDSXLDRIK-UHFFFAOYSA-N 0 0 222.288 1.481 10 0 BDAERN Cc1cccc(OCC(=O)N2CC[C@H](O)C2)c1C ZINC000061706065 179163629 /nfs/dbraw/zinc/16/36/29/179163629.db2.gz CFBNLJSYOMGSKA-LBPRGKRZSA-N 0 0 249.310 1.275 10 0 BDAERN Cc1cccc(OCCC(=O)NC2CC2)c1N ZINC000054049130 179164375 /nfs/dbraw/zinc/16/43/75/179164375.db2.gz NHJJKGPGLKVOPU-UHFFFAOYSA-N 0 0 234.299 1.625 10 0 BDAERN Cc1cccc(OCCn2ccnc2CO)c1 ZINC000026473911 179170059 /nfs/dbraw/zinc/17/00/59/179170059.db2.gz NBQWVIOZHOZEAA-UHFFFAOYSA-N 0 0 232.283 1.763 10 0 BDAERN Cc1cccc(OCCSC[C@H](O)CO)c1 ZINC000086660460 179169115 /nfs/dbraw/zinc/16/91/15/179169115.db2.gz MHZCUEAGPYLUOJ-LLVKDONJSA-N 0 0 242.340 1.460 10 0 BDAERN Cc1cccc(OC[C@H]2CCOC2)c1N ZINC000041045934 179172414 /nfs/dbraw/zinc/17/24/14/179172414.db2.gz POMOFHDXHRROQS-JTQLQIEISA-N 0 0 207.273 1.993 10 0 BDAERN COC(=O)c1ccc2c(c1)CC[C@@H](C(=O)OC)C2 ZINC000034445548 347150251 /nfs/dbraw/zinc/15/02/51/347150251.db2.gz IGFALCDVZUTCGJ-GFCCVEGCSA-N 0 0 248.278 1.751 10 0 BDAERN O=C1Nc2c(cc(Br)cc2F)[C@@H]1O ZINC000104503062 537986955 /nfs/dbraw/zinc/98/69/55/537986955.db2.gz LICZJVPFKHLARV-ZETCQYMHSA-N 0 0 246.035 1.574 10 0 BDAERN O=C(O[C@@H]1C=C[C@H](O)C1)c1ccccc1 ZINC000039382834 347189879 /nfs/dbraw/zinc/18/98/79/347189879.db2.gz VXRPBNKOGPEXLS-WDEREUQCSA-N 0 0 204.225 1.533 10 0 BDAERN COc1cnn([C@@H]2CCCCO2)c(=O)c1Cl ZINC000039077375 347177916 /nfs/dbraw/zinc/17/79/16/347177916.db2.gz GLUSLLVUVQEDNZ-QMMMGPOBSA-N 0 0 244.678 1.604 10 0 BDAERN CCOC(=O)C=C(N)Cc1ccccc1 ZINC000039190182 347184417 /nfs/dbraw/zinc/18/44/17/347184417.db2.gz YNUYZZJNYFATIM-LUAWRHEFSA-N 0 0 205.257 1.635 10 0 BDAERN O=C([O-])[C@]1(Cc2ccsc2)CCC[NH2+]C1 ZINC000062851456 347184454 /nfs/dbraw/zinc/18/44/54/347184454.db2.gz QTRMFVIQBXVCNL-NSHDSACASA-N 0 0 225.313 1.745 10 0 BDAERN CCOP(=O)(OCC)C(C)(C)NO ZINC000039235822 347187518 /nfs/dbraw/zinc/18/75/18/347187518.db2.gz GQDXOMFTBJBRCX-UHFFFAOYSA-N 0 0 211.198 1.967 10 0 BDAERN CC(C)(C)c1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1 ZINC000039274003 347188306 /nfs/dbraw/zinc/18/83/06/347188306.db2.gz ZWLCZARHZIIQIE-ABAIWWIYSA-N 0 0 243.306 1.898 10 0 BDAERN C[C@@H](CCCCO)N1C(=O)c2ccccc2C1=O ZINC000039284931 347188703 /nfs/dbraw/zinc/18/87/03/347188703.db2.gz MSQDRPMHCADQEE-JTQLQIEISA-N 0 0 247.294 1.834 10 0 BDAERN c1ccc(OCCONCC2CC2)cc1 ZINC000675055238 537988119 /nfs/dbraw/zinc/98/81/19/537988119.db2.gz OOMAXTXZJUBGGT-UHFFFAOYSA-N 0 0 207.273 1.997 10 0 BDAERN O=C1OCCN1CCOCc1ccccc1 ZINC000059827163 347230392 /nfs/dbraw/zinc/23/03/92/347230392.db2.gz VGKVZYKMRQPRQR-UHFFFAOYSA-N 0 0 221.256 1.655 10 0 BDAERN CC(C)Cn1ncc(N)c(Br)c1=O ZINC000167824335 347243152 /nfs/dbraw/zinc/24/31/52/347243152.db2.gz GQVIVLCRBNGIST-UHFFFAOYSA-N 0 0 246.108 1.244 10 0 BDAERN C[C@@H]1C(=O)NCCCN1C(=O)C1CCCCC1 ZINC000188894959 347291342 /nfs/dbraw/zinc/29/13/42/347291342.db2.gz JZKNYLOWQLDUTM-SNVBAGLBSA-N 0 0 238.331 1.304 10 0 BDAERN CO[C@@H]1C[C@H](CO)N(c2nc3ccccc3o2)C1 ZINC000310877988 347317680 /nfs/dbraw/zinc/31/76/80/347317680.db2.gz QWOQYAFYSPAGLK-NXEZZACHSA-N 0 0 248.282 1.414 10 0 BDAERN CC(C)[C@H](C)C(=O)NC[C@H](N)C(F)(F)F ZINC000669380492 537989819 /nfs/dbraw/zinc/98/98/19/537989819.db2.gz OPIZSIUWWXHOLJ-BQBZGAKWSA-N 0 0 226.242 1.284 10 0 BDAERN CCCNC(=O)Nc1cnn2c1NCCC2 ZINC000669380439 537989827 /nfs/dbraw/zinc/98/98/27/537989827.db2.gz ZMALPFLSUKXJOS-UHFFFAOYSA-N 0 0 223.280 1.230 10 0 BDAERN Cc1cccc2cc(CC(N)=O)cnc12 ZINC000082162734 179226628 /nfs/dbraw/zinc/22/66/28/179226628.db2.gz ZHGPOQGMQUMSJB-UHFFFAOYSA-N 0 0 200.241 1.571 10 0 BDAERN O=C([O-])[C@@H](C1CC1)[N@@H+]1CCN2CCCC[C@H]2C1 ZINC000250821996 362823466 /nfs/dbraw/zinc/82/34/66/362823466.db2.gz GIZJRBIPIOIWHK-NWDGAFQWSA-N 0 0 238.331 1.020 10 0 BDAERN O=C([O-])[C@@H]1CCCC[N@@H+]1[C@H]1CCCSC1 ZINC000250868491 362824517 /nfs/dbraw/zinc/82/45/17/362824517.db2.gz RYIDLDXWWAZNPM-UWVGGRQHSA-N 0 0 229.345 1.821 10 0 BDAERN Cc1cccc2oc([C@@H](N)[C@@H](C)O)nc21 ZINC000038052745 179232784 /nfs/dbraw/zinc/23/27/84/179232784.db2.gz HIPRIZJJHFAYPN-APPZFPTMSA-N 0 0 206.245 1.517 10 0 BDAERN O=C([O-])[C@H]1C[C@@H](Cc2ccccc2Cl)C[NH2+]1 ZINC000199479031 347430690 /nfs/dbraw/zinc/43/06/90/347430690.db2.gz QZSBJCALHMABRX-LDYMZIIASA-N 0 0 239.702 1.945 10 0 BDAERN Cc1cc(C[NH3+])cc(NC(=O)[C@H]2CC[C@@H](C)O2)c1 ZINC000322937449 347439985 /nfs/dbraw/zinc/43/99/85/347439985.db2.gz PWMQTKYFUOFMEV-ZWNOBZJWSA-N 0 0 248.326 1.960 10 0 BDAERN Cc1ccccc1-c1ncc(CO)cn1 ZINC000039121250 179240277 /nfs/dbraw/zinc/24/02/77/179240277.db2.gz SCWZYANVFFMMHV-UHFFFAOYSA-N 0 0 200.241 1.944 10 0 BDAERN CCCC[C@H](CC)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000110340818 347468034 /nfs/dbraw/zinc/46/80/34/347468034.db2.gz ZNURIYLBUVIVDV-QWRGUYRKSA-N 0 0 240.347 1.455 10 0 BDAERN CC(C)Nc1nc(N)n(Cc2ccccc2)n1 ZINC000149745585 347508321 /nfs/dbraw/zinc/50/83/21/347508321.db2.gz OXDNECVCLJZGOO-UHFFFAOYSA-N 0 0 231.303 1.729 10 0 BDAERN Cc1ccccc1N(C)S(=O)(=O)N(C)C ZINC000380117276 365896615 /nfs/dbraw/zinc/89/66/15/365896615.db2.gz UCPLZEODMVFSSC-UHFFFAOYSA-N 0 0 228.317 1.238 10 0 BDAERN Cc1ccccc1C(=O)n1c(=O)[nH]cc(F)c1=O ZINC000028762391 179253960 /nfs/dbraw/zinc/25/39/60/179253960.db2.gz GWSICSYZXMCSNN-UHFFFAOYSA-N 0 0 248.213 1.085 10 0 BDAERN Cc1ccccc1CC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000089162653 179258246 /nfs/dbraw/zinc/25/82/46/179258246.db2.gz MWSKDEGEYVWGJX-KBPBESRZSA-N 0 0 247.338 1.815 10 0 BDAERN Cc1cc2nc(C3CCOCC3)nn2c(O)c1C ZINC000725243246 537991342 /nfs/dbraw/zinc/99/13/42/537991342.db2.gz RXXKLARINDDDOZ-UHFFFAOYSA-N 0 0 247.298 1.946 10 0 BDAERN CCCC[C@@H](CC)C(=O)N[C@@H]1CCNC1=O ZINC000616968261 347548314 /nfs/dbraw/zinc/54/83/14/347548314.db2.gz USBNGMVPBJWVCQ-NXEZZACHSA-N 0 0 226.320 1.208 10 0 BDAERN CSCCNc1nccnc1C(C)C ZINC000591137297 347625076 /nfs/dbraw/zinc/62/50/76/347625076.db2.gz UGTKFQKDFAJQOR-UHFFFAOYSA-N 0 0 211.334 1.797 10 0 BDAERN CSC1(CNC(=O)[C@H]2CC[C@H](C)O2)CCC1 ZINC000194483202 259397356 /nfs/dbraw/zinc/39/73/56/259397356.db2.gz JAVZUHZOPJAICZ-VHSXEESVSA-N 0 0 243.372 1.956 10 0 BDAERN Cc1ccccc1CNC(=O)Cn1cc(N)cn1 ZINC000048265733 179278157 /nfs/dbraw/zinc/27/81/57/179278157.db2.gz LJHOVBDRODAYAE-UHFFFAOYSA-N 0 0 244.298 1.090 10 0 BDAERN O=c1c2ccccc2nnn1-c1ccc(F)cc1 ZINC000200558622 347820112 /nfs/dbraw/zinc/82/01/12/347820112.db2.gz WLYWDUNLLQCIGG-UHFFFAOYSA-N 0 0 241.225 1.920 10 0 BDAERN O=C1OCCN1Cc1nnsc1Cl ZINC000036820314 347823807 /nfs/dbraw/zinc/82/38/07/347823807.db2.gz VOPUAOINYDFNCS-UHFFFAOYSA-N 0 0 219.653 1.144 10 0 BDAERN Cc1ccccc1NC(=O)c1[nH]cnc1N ZINC000032133923 179302963 /nfs/dbraw/zinc/30/29/63/179302963.db2.gz OXUQNPRORBXOCU-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN Cc1ccccc1NC(=O)C(=O)N[C@@H]1C[C@@H]1C ZINC000076099050 179296950 /nfs/dbraw/zinc/29/69/50/179296950.db2.gz QLPCKZQJVYNZDO-GXSJLCMTSA-N 0 0 232.283 1.458 10 0 BDAERN CN1CCN(c2cccc(F)c2F)CC1 ZINC000200721815 347833347 /nfs/dbraw/zinc/83/33/47/347833347.db2.gz SHBJKCWIOVXVMF-UHFFFAOYSA-N 0 0 212.243 1.717 10 0 BDAERN Cc1ccccc1Nc1nc(O)cc(=O)[nH]1 ZINC000039100405 179307986 /nfs/dbraw/zinc/30/79/86/179307986.db2.gz GUESAQSNNPMHEQ-UHFFFAOYSA-N 0 0 217.228 1.528 10 0 BDAERN CCOC(=O)[C@@H]1C[C@H]1[C@H]1COC(C)(C)O1 ZINC000669381068 537993831 /nfs/dbraw/zinc/99/38/31/537993831.db2.gz XFDDVVXESCSRMJ-IWSPIJDZSA-N 0 0 214.261 1.337 10 0 BDAERN Cc1ccccc1N[C@@]1(C(N)=O)CCSC1 ZINC000037942052 179306834 /nfs/dbraw/zinc/30/68/34/179306834.db2.gz UNQYMVKDJNDAGY-LBPRGKRZSA-N 0 0 236.340 1.768 10 0 BDAERN Cc1ccccc1N[C@@]1(C(=O)[O-])CC[N@@H+](C)C1 ZINC000061991355 179306982 /nfs/dbraw/zinc/30/69/82/179306982.db2.gz AUWMJXAIUMQJSM-ZDUSSCGKSA-N 0 0 234.299 1.566 10 0 BDAERN Cc1ccc(O)c(N2CCOCC2=O)c1 ZINC000725243854 537993926 /nfs/dbraw/zinc/99/39/26/537993926.db2.gz AWFARZJXLOAYMH-UHFFFAOYSA-N 0 0 207.229 1.064 10 0 BDAERN COC(=O)C1=C(C(=O)OC)C2(CCCC2)N=N1 ZINC000196472439 347905248 /nfs/dbraw/zinc/90/52/48/347905248.db2.gz XVZBADVUWCKWGN-UHFFFAOYSA-N 0 0 238.243 1.365 10 0 BDAERN CCn1c(=S)[nH]nc1N(C)C(C)C ZINC000036865476 347954188 /nfs/dbraw/zinc/95/41/88/347954188.db2.gz PIBCXCDYWCGVEG-UHFFFAOYSA-N 0 0 200.311 1.805 10 0 BDAERN CC(C)[C@@H](C)N(C)c1n[nH]c(=S)n1C ZINC000036865199 347954488 /nfs/dbraw/zinc/95/44/88/347954488.db2.gz MOKHHJHKRZAFEN-SSDOTTSWSA-N 0 0 214.338 1.958 10 0 BDAERN COc1ccc(N2CCOCC2=O)cc1Cl ZINC000725243934 537995355 /nfs/dbraw/zinc/99/53/55/537995355.db2.gz DRYUXQDRXGQBBR-UHFFFAOYSA-N 0 0 241.674 1.712 10 0 BDAERN CC(C)N1C[C@@H](CO)O[C@H]1c1ccccc1 ZINC000196680552 347984388 /nfs/dbraw/zinc/98/43/88/347984388.db2.gz HNOAXSVPMXZKBT-STQMWFEESA-N 0 0 221.300 1.787 10 0 BDAERN Cc1ccccc1[C@H](C)NC(=O)c1nnc[nH]1 ZINC000095041929 179337535 /nfs/dbraw/zinc/33/75/35/179337535.db2.gz IONUPJWEHDYSQY-VIFPVBQESA-N 0 0 230.271 1.604 10 0 BDAERN CCOC(=O)N1CC[C@@H](c2conn2)C1 ZINC000616613541 349979400 /nfs/dbraw/zinc/97/94/00/349979400.db2.gz VSJCSMVXUZGBOH-SSDOTTSWSA-N 0 0 211.221 1.015 10 0 BDAERN Cc1ccccc1[C@@H]1CC[NH2+][C@H]1C(=O)[O-] ZINC000083985822 179330523 /nfs/dbraw/zinc/33/05/23/179330523.db2.gz GLDXFKDVSHFRTD-WDEREUQCSA-N 0 0 205.257 1.525 10 0 BDAERN CC(C)(C)OC(=O)[C@]1(C)CCCC(=O)N1 ZINC000616570870 348075640 /nfs/dbraw/zinc/07/56/40/348075640.db2.gz VHDZKTVFZHCYBG-NSHDSACASA-N 0 0 213.277 1.387 10 0 BDAERN CC(C)(C)n1cc(CSC[C@H](O)CO)cn1 ZINC000594889347 348122924 /nfs/dbraw/zinc/12/29/24/348122924.db2.gz CLRLMTZODHBIFF-SNVBAGLBSA-N 0 0 244.360 1.225 10 0 BDAERN Cc1cccn2c(N)c(-c3cnn(C)c3)nc12 ZINC000104365567 179354605 /nfs/dbraw/zinc/35/46/05/179354605.db2.gz FFGLUHSFVZAENU-UHFFFAOYSA-N 0 0 227.271 1.625 10 0 BDAERN COc1ccccc1CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000122252185 187387689 /nfs/dbraw/zinc/38/76/89/187387689.db2.gz BTXMIJNCZNSSOK-MFKMUULPSA-N 0 0 249.310 1.879 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2CO ZINC000261508371 490137356 /nfs/dbraw/zinc/13/73/56/490137356.db2.gz RTLCPCOGXPWAQH-JGPRNRPPSA-N 0 0 241.331 1.872 10 0 BDAERN COC(=O)N1CC[C@@H](c2ccncn2)C1 ZINC000616613578 349983313 /nfs/dbraw/zinc/98/33/13/349983313.db2.gz XTPFZESTHLYHAE-MRVPVSSYSA-N 0 0 207.233 1.032 10 0 BDAERN CCOC(=O)[C@@H]1O[C@@]1(C)C[C@H]1CCOC1 ZINC000669382471 537999572 /nfs/dbraw/zinc/99/95/72/537999572.db2.gz ICCBIGOCLLXLDE-YWVKMMECSA-N 0 0 214.261 1.134 10 0 BDAERN CC[C@@]1(C(=O)OC)O[C@@]1(COC)C(C)C ZINC000669382376 537999639 /nfs/dbraw/zinc/99/96/39/537999639.db2.gz HCZXJVYFQAERDS-QWRGUYRKSA-N 0 0 216.277 1.380 10 0 BDAERN COCOC[C@@H]1CCCC12OCCO2 ZINC000222285309 348212478 /nfs/dbraw/zinc/21/24/78/348212478.db2.gz ASEOJRFGOITWEX-VIFPVBQESA-N 0 0 202.250 1.150 10 0 BDAERN COCc1ncc(Br)n1C ZINC000223648129 348239065 /nfs/dbraw/zinc/23/90/65/348239065.db2.gz VONDZVHTFIQUHI-UHFFFAOYSA-N 0 0 205.055 1.329 10 0 BDAERN C/C=C1/[C@@H]2CC(C)=C[C@@]1([NH3+])c1ccc(=O)[nH]c1C2 ZINC000013281169 187391898 /nfs/dbraw/zinc/39/18/98/187391898.db2.gz APLHEOBEIBHCHW-KAHDTVAKSA-N 0 0 242.322 1.998 10 0 BDAERN COC(=O)C12C=CC(C(=O)OC)(CC1)CC2 ZINC000197480425 348252434 /nfs/dbraw/zinc/25/24/34/348252434.db2.gz YAZKNXALDGOQGC-UHFFFAOYSA-N 0 0 224.256 1.449 10 0 BDAERN Cc1cccnc1[C@H](N)c1cncnc1 ZINC000052887405 179397670 /nfs/dbraw/zinc/39/76/70/179397670.db2.gz YBUCOWJRYMUEJY-SNVBAGLBSA-N 0 0 200.245 1.228 10 0 BDAERN CCCN1CCN([C@@H]2CCCC2=O)CC1 ZINC000037332015 348340520 /nfs/dbraw/zinc/34/05/20/348340520.db2.gz DVSQTSZHQWHRAY-LLVKDONJSA-N 0 0 210.321 1.136 10 0 BDAERN Cc1ccn2ncc(C(=O)N[C@H]3C[C@@H]3C)c2n1 ZINC000171189053 179415629 /nfs/dbraw/zinc/41/56/29/179415629.db2.gz VIDLDVVCQZWKLD-XVKPBYJWSA-N 0 0 230.271 1.176 10 0 BDAERN COCc1cc(=S)[nH]c(-c2cnccn2)n1 ZINC000045956265 187395083 /nfs/dbraw/zinc/39/50/83/187395083.db2.gz AXYIXAHGQBATEE-UHFFFAOYSA-N 0 0 234.284 1.369 10 0 BDAERN CCCN1CCN(c2nsnc2Cl)CC1 ZINC000037371943 348355063 /nfs/dbraw/zinc/35/50/63/348355063.db2.gz RADHDNNHRLLDSL-UHFFFAOYSA-N 0 0 246.767 1.724 10 0 BDAERN CCN1CCN(c2nsnc2Cl)CC1 ZINC000037372168 348355837 /nfs/dbraw/zinc/35/58/37/348355837.db2.gz YDHHGMKQKBJPDN-UHFFFAOYSA-N 0 0 232.740 1.333 10 0 BDAERN OCC[C@@H]1CCCCN1c1nsnc1Cl ZINC000037372174 348356337 /nfs/dbraw/zinc/35/63/37/348356337.db2.gz URQPYCBRXLZQNY-ZETCQYMHSA-N 0 0 247.751 1.933 10 0 BDAERN CC(C)N1CCN(c2nsnc2Cl)CC1 ZINC000037372479 348356572 /nfs/dbraw/zinc/35/65/72/348356572.db2.gz RJXPOFJJRKRXOA-UHFFFAOYSA-N 0 0 246.767 1.722 10 0 BDAERN COCc1cc(=O)[nH]c(-n2nc(C)cc2C)n1 ZINC000045950269 187395668 /nfs/dbraw/zinc/39/56/68/187395668.db2.gz SKZVCXPAJQYIRR-UHFFFAOYSA-N 0 0 234.259 1.131 10 0 BDAERN CC1(C)OC[C@H](c2ccc(C=O)nc2)O1 ZINC000066327875 187396629 /nfs/dbraw/zinc/39/66/29/187396629.db2.gz HSIIOCHZGLZUEZ-SNVBAGLBSA-N 0 0 207.229 1.718 10 0 BDAERN COC(=O)c1ccc(C)c(C[C@H]2CO2)c1 ZINC000669382659 538003136 /nfs/dbraw/zinc/00/31/36/538003136.db2.gz KEIYBZXBBVIAMF-NSHDSACASA-N 0 0 206.241 1.723 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@@]1(C)[C@H](C)OC ZINC000669382793 538003172 /nfs/dbraw/zinc/00/31/72/538003172.db2.gz DGRUBOMVKZFLFF-UJNFCWOMSA-N 0 0 202.250 1.132 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12CCOC[C@H]2C ZINC000669382805 538003380 /nfs/dbraw/zinc/00/33/80/538003380.db2.gz MECBNEHQXGDOAL-IEBDPFPHSA-N 0 0 214.261 1.134 10 0 BDAERN Cc1ccnc(N2CC[C@H](c3cnn(C)c3)C2)n1 ZINC000123029484 179432712 /nfs/dbraw/zinc/43/27/12/179432712.db2.gz DOKIMZSQTMRNBP-NSHDSACASA-N 0 0 243.314 1.512 10 0 BDAERN Nc1ncnn1Cc1ccc(Cl)cc1 ZINC000038524120 362922917 /nfs/dbraw/zinc/92/29/17/362922917.db2.gz IKZAIMSIOILXOI-UHFFFAOYSA-N 0 0 208.652 1.562 10 0 BDAERN CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000245723559 192144469 /nfs/dbraw/zinc/14/44/69/192144469.db2.gz VAZZQWBMJQPYCD-GRYCIOLGSA-N 0 0 225.332 1.556 10 0 BDAERN Cc1ccoc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000151104914 179507755 /nfs/dbraw/zinc/50/77/55/179507755.db2.gz XEKFDRJGTYNXAN-QWRGUYRKSA-N 0 0 237.299 1.869 10 0 BDAERN CCO[C@@H]1CCC[C@]2(C1)O[C@@H]2C(=O)OC ZINC000669383413 538007969 /nfs/dbraw/zinc/00/79/69/538007969.db2.gz HQCRSWACLWRYMZ-FXPVBKGRSA-N 0 0 214.261 1.276 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@@]1(C)C[C@H]1CCOC1 ZINC000669383470 538007990 /nfs/dbraw/zinc/00/79/90/538007990.db2.gz ROGGWWODZBMDIA-JEZHCXPESA-N 0 0 234.679 1.310 10 0 BDAERN Cn1ccnc1S[C@H]1CCCC[C@@H]1O ZINC000037491018 348623065 /nfs/dbraw/zinc/62/30/65/348623065.db2.gz ODURYNGGUQZBGN-IUCAKERBSA-N 0 0 212.318 1.816 10 0 BDAERN Cn1cnnc1S[C@H]1CCCC[C@@H]1O ZINC000037491064 348623078 /nfs/dbraw/zinc/62/30/78/348623078.db2.gz KIEYYGGHMGIAPW-YUMQZZPRSA-N 0 0 213.306 1.211 10 0 BDAERN Cc1cnc(Sc2ncc(N)cn2)nc1 ZINC000042404332 179645466 /nfs/dbraw/zinc/64/54/66/179645466.db2.gz JTKCAAWRFXJWOZ-UHFFFAOYSA-N 0 0 219.273 1.308 10 0 BDAERN COCCCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000131308976 348779437 /nfs/dbraw/zinc/77/94/37/348779437.db2.gz CWPGDTLLFUXJBI-GHMZBOCLSA-N 0 0 229.320 1.439 10 0 BDAERN Cc1cncc(N[C@@H]2CCC(=O)N[C@@H]2C2CC2)n1 ZINC000329215990 179660202 /nfs/dbraw/zinc/66/02/02/179660202.db2.gz NSDRJEPJZLIEGO-ZWNOBZJWSA-N 0 0 246.314 1.516 10 0 BDAERN Cc1cncc(N2CC[C@@H](c3cnn(C)c3)C2)n1 ZINC000302211307 179675913 /nfs/dbraw/zinc/67/59/13/179675913.db2.gz GRPNQVQCJTYSCE-LLVKDONJSA-N 0 0 243.314 1.512 10 0 BDAERN CCOC(=O)[C@H]1OC12CC(SC)C2 ZINC000669383752 538010917 /nfs/dbraw/zinc/01/09/17/538010917.db2.gz WNBTVTJIXNMWKC-KDIYEYIXSA-N 0 0 202.275 1.213 10 0 BDAERN CC(C)CC(=O)N1CC[C@@]2(CO)CCC[C@H]12 ZINC000669384073 538013173 /nfs/dbraw/zinc/01/31/73/538013173.db2.gz NHPPMCHTMQBVKJ-WCQYABFASA-N 0 0 225.332 1.796 10 0 BDAERN Cc1cnccc1C(=O)N1CC[C@@H](CCO)C1 ZINC000310276002 179689287 /nfs/dbraw/zinc/68/92/87/179689287.db2.gz SZYPDXQHUQPVRI-NSHDSACASA-N 0 0 234.299 1.235 10 0 BDAERN CCCC(=O)[C@H](CC(=O)C1CC1)C(=O)OCC ZINC000725247870 538013521 /nfs/dbraw/zinc/01/35/21/538013521.db2.gz BMOAHXOFSAHIFO-JTQLQIEISA-N 0 0 240.299 1.904 10 0 BDAERN Cc1cnccc1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000274575838 179691282 /nfs/dbraw/zinc/69/12/82/179691282.db2.gz JVMCTOBHPNPCFZ-QWRGUYRKSA-N 0 0 234.299 1.639 10 0 BDAERN CC(C)n1cc(N)c(=O)c(Br)c1 ZINC000725247082 538012042 /nfs/dbraw/zinc/01/20/42/538012042.db2.gz GTIIAXXROOVBCJ-UHFFFAOYSA-N 0 0 231.093 1.774 10 0 BDAERN Cc1cncc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000302229427 179681132 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/nfs/dbraw/zinc/26/11/91/349261191.db2.gz WWXSNOAZOCGHBH-QMMMGPOBSA-N 0 0 229.326 1.822 10 0 BDAERN Cc1[nH]nc(N)c1C(=O)NCCC1CCCC1 ZINC000037895040 179835484 /nfs/dbraw/zinc/83/54/84/179835484.db2.gz XBKBECOAAGTOSN-UHFFFAOYSA-N 0 0 236.319 1.610 10 0 BDAERN Cc1[nH]nc(N)c1C(=O)N(C)c1cccc(F)c1 ZINC000050010703 179836194 /nfs/dbraw/zinc/83/61/94/179836194.db2.gz YAEGXOIGHNEMIC-UHFFFAOYSA-N 0 0 248.261 1.716 10 0 BDAERN Cc1n[nH]c2nc(Br)[nH]c(=O)c12 ZINC000089222561 179840336 /nfs/dbraw/zinc/84/03/36/179840336.db2.gz HDCNAFQXUVAFEU-UHFFFAOYSA-N 0 0 229.037 1.129 10 0 BDAERN CN1CN2C=CC=C[C@H]2C(=O)[C@@H]1CCCl ZINC000257351530 349400646 /nfs/dbraw/zinc/40/06/46/349400646.db2.gz FQUUBMNHONWZNL-UWVGGRQHSA-N 0 0 226.707 1.210 10 0 BDAERN Cc1nc(C)c(C)c(N[C@H]2CCO[C@@H]2C)n1 ZINC000301928820 179908579 /nfs/dbraw/zinc/90/85/79/179908579.db2.gz ZTOTZOCHTBVOPL-KOLCDFICSA-N 0 0 221.304 1.991 10 0 BDAERN CC(C)[C@@H](O)C[N@@H+]1CC[C@@H](C)C[C@@H]1C(=O)[O-] ZINC000300912361 349429655 /nfs/dbraw/zinc/42/96/55/349429655.db2.gz RYHQBRKTWBRGDB-MXWKQRLJSA-N 0 0 229.320 1.188 10 0 BDAERN OCCN1CC[C@H](c2cnno2)c2ccccc21 ZINC000616590715 350014248 /nfs/dbraw/zinc/01/42/48/350014248.db2.gz QGFHBWBEACMGLB-NSHDSACASA-N 0 0 245.282 1.404 10 0 BDAERN O=C1NCCC[C@H]1Nc1nc(C2CC2)ns1 ZINC000083668327 190996910 /nfs/dbraw/zinc/99/69/10/190996910.db2.gz OCMAZWKHPNNRMN-SSDOTTSWSA-N 0 0 238.316 1.106 10 0 BDAERN CCC(O)(CC)CNC(=O)N1CCC(C)CC1 ZINC000091990108 191003438 /nfs/dbraw/zinc/00/34/38/191003438.db2.gz LQLWMRFIJOBISJ-UHFFFAOYSA-N 0 0 242.363 1.979 10 0 BDAERN C[C@@H]1CCN(Cc2nc(C3CC3)no2)C[C@@H]1O ZINC000093333485 191004392 /nfs/dbraw/zinc/00/43/92/191004392.db2.gz ZADGTISQLBAQQN-SCZZXKLOSA-N 0 0 237.303 1.150 10 0 BDAERN C/C=C/C=C/C(=O)NC[C@H]1CCCC[C@H]1O ZINC000077207006 191006309 /nfs/dbraw/zinc/00/63/09/191006309.db2.gz SOMUBTJIBDAKHO-LMUZWMGCSA-N 0 0 223.316 1.786 10 0 BDAERN CCCc1c(N)n(CC)nc1C(=O)OC ZINC000725254686 538048804 /nfs/dbraw/zinc/04/88/04/538048804.db2.gz PXYIYTBSTNJCNO-UHFFFAOYSA-N 0 0 211.265 1.224 10 0 BDAERN Cc1nc(NC(=O)[C@@H]2CCO[C@@H]2C(C)C)n[nH]1 ZINC000277872077 180010337 /nfs/dbraw/zinc/01/03/37/180010337.db2.gz AZHRGSHSDLHCTK-RKDXNWHRSA-N 0 0 238.291 1.113 10 0 BDAERN Cc1nc(NCC[NH+](C)C)sc1CC(=O)[O-] ZINC000041288827 180018066 /nfs/dbraw/zinc/01/80/66/180018066.db2.gz VBFWLTSKAQDACG-UHFFFAOYSA-N 0 0 243.332 1.052 10 0 BDAERN Cc1nc(N[C@H](C)[C@@H](C)O)sc1C ZINC000306226532 180024583 /nfs/dbraw/zinc/02/45/83/180024583.db2.gz VUTAKTKHIVJDGF-IYSWYEEDSA-N 0 0 200.307 1.941 10 0 BDAERN Cc1ccccc1OC[C@H](CC(=O)[O-])[NH+](C)C ZINC000057528834 187438460 /nfs/dbraw/zinc/43/84/60/187438460.db2.gz PEHZOJQOUFESDA-NSHDSACASA-N 0 0 237.299 1.779 10 0 BDAERN Cc1nc([C@@H](N)c2ccc(F)cc2F)no1 ZINC000036762215 180040074 /nfs/dbraw/zinc/04/00/74/180040074.db2.gz DCDABDSBWSFJRS-VIFPVBQESA-N 0 0 225.198 1.704 10 0 BDAERN CCO[C@@]1(C(=O)OC(C)C)CCOC1 ZINC000402289151 350116980 /nfs/dbraw/zinc/11/69/80/350116980.db2.gz MQTYORQZUNCIBI-JTQLQIEISA-N 0 0 202.250 1.134 10 0 BDAERN Cc1nc([C@H](C)N[C@H](C)C(N)=O)c(C)s1 ZINC000035792571 180051564 /nfs/dbraw/zinc/05/15/64/180051564.db2.gz CXJBNEHEFSTLOX-NTSWFWBYSA-N 0 0 227.333 1.284 10 0 BDAERN COC(=O)[C@H]1C(=O)Nc2cc(C)cc(C)c21 ZINC000725255633 538052692 /nfs/dbraw/zinc/05/26/92/538052692.db2.gz GMYDRBVPUWXMBQ-SNVBAGLBSA-N 0 0 219.240 1.512 10 0 BDAERN Cc1[nH+]c2c(n1[C@H](C)C(=O)[O-])CCCC2 ZINC000076095361 180072685 /nfs/dbraw/zinc/07/26/85/180072685.db2.gz KIYSSIJKJZXELY-SSDOTTSWSA-N 0 0 208.261 1.716 10 0 BDAERN Cc1nc2c(s1)[C@@H](NC1COC1)CCC2 ZINC000309097683 180074569 /nfs/dbraw/zinc/07/45/69/180074569.db2.gz FNGMBVSHOSEHAC-JTQLQIEISA-N 0 0 224.329 1.817 10 0 BDAERN Nc1nn(-c2ccncc2)nc1C1CCCC1 ZINC000725256153 538055604 /nfs/dbraw/zinc/05/56/04/538055604.db2.gz VGOALTMLXPOPMW-UHFFFAOYSA-N 0 0 229.287 1.902 10 0 BDAERN CCCc1ccc([C@H](C)S(N)(=O)=O)cc1 ZINC000050350255 538055769 /nfs/dbraw/zinc/05/57/69/538055769.db2.gz NXTCSOOQTFVRHY-VIFPVBQESA-N 0 0 227.329 1.989 10 0 BDAERN Cc1nc2ccc(C[C@@H]([NH3+])C(=O)[O-])cc2s1 ZINC000082331332 180091704 /nfs/dbraw/zinc/09/17/04/180091704.db2.gz YVMIZEGOMZLNGM-MRVPVSSYSA-N 0 0 236.296 1.559 10 0 BDAERN COc1ccc([C@@H](C)S(N)(=O)=O)cc1F ZINC000050350209 538056611 /nfs/dbraw/zinc/05/66/11/538056611.db2.gz XHGHWKIVYTYEHP-ZCFIWIBFSA-N 0 0 233.264 1.184 10 0 BDAERN Cc1cccc([C@@H](N)c2cnns2)c1 ZINC000159436731 350145774 /nfs/dbraw/zinc/14/57/74/350145774.db2.gz AUHKPMDTARZPBU-SNVBAGLBSA-N 0 0 205.286 1.895 10 0 BDAERN Cc1nc2n(c(=O)c1Cl)C(C)(C)CO2 ZINC000006068697 180109588 /nfs/dbraw/zinc/10/95/88/180109588.db2.gz BDYPNWQFNIVNHQ-UHFFFAOYSA-N 0 0 214.652 1.333 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)C(C)C ZINC000081586726 180110848 /nfs/dbraw/zinc/11/08/48/180110848.db2.gz JTWWITFBKXRAAD-VIFPVBQESA-N 0 0 222.292 1.194 10 0 BDAERN Cc1nc2ccccc2n1CC(N)=S ZINC000019487251 180102549 /nfs/dbraw/zinc/10/25/49/180102549.db2.gz UDKKWDOVWMVDMJ-UHFFFAOYSA-N 0 0 205.286 1.631 10 0 BDAERN Cc1nc2ccccc2nc1-n1cc(N)cn1 ZINC000052099639 180103729 /nfs/dbraw/zinc/10/37/29/180103729.db2.gz NDLXGOCXAGJCBO-UHFFFAOYSA-N 0 0 225.255 1.706 10 0 BDAERN CC(=O)CCCc1nc2ccccc2c(=O)[nH]1 ZINC000034432237 350170677 /nfs/dbraw/zinc/17/06/77/350170677.db2.gz QZTPVQGRUHAMKZ-UHFFFAOYSA-N 0 0 230.267 1.835 10 0 BDAERN COc1ccc(CN2C(=O)[C@@H]3C=C[C@H]2C3)cc1 ZINC000034483010 350171940 /nfs/dbraw/zinc/17/19/40/350171940.db2.gz SPQZMOQUMVESPX-NEPJUHHUSA-N 0 0 229.279 1.982 10 0 BDAERN CC(=O)OCNC(=O)OCc1ccccc1 ZINC000036405415 350173135 /nfs/dbraw/zinc/17/31/35/350173135.db2.gz PZTOXIPENNTIEM-UHFFFAOYSA-N 0 0 223.228 1.433 10 0 BDAERN Cc1nc2sccn2c1C[NH2+][C@@H](C)C(=O)[O-] ZINC000049356953 180116773 /nfs/dbraw/zinc/11/67/73/180116773.db2.gz PVULGGPKZAIWJV-ZETCQYMHSA-N 0 0 239.300 1.267 10 0 BDAERN Cn1nccc1C1=NN(C2CC2)C(=S)C1 ZINC000725257682 538065873 /nfs/dbraw/zinc/06/58/73/538065873.db2.gz ULZUZXIUYHKTEX-UHFFFAOYSA-N 0 0 220.301 1.907 10 0 BDAERN C[C@H](CC(=O)[O-])[N@@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000221015811 350193438 /nfs/dbraw/zinc/19/34/38/350193438.db2.gz RKETUMWFFOTXFJ-KXUCPTDWSA-N 0 0 213.277 1.103 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CC[C@H](C)C1 ZINC000040716682 180163649 /nfs/dbraw/zinc/16/36/49/180163649.db2.gz VVEQXHNEWJKHNQ-QMMMGPOBSA-N 0 0 219.288 1.454 10 0 BDAERN CCn1nc(-c2ccnn2C)c(CO)c1Cl ZINC000725257619 538068079 /nfs/dbraw/zinc/06/80/79/538068079.db2.gz SSLRVCXBTQMNEB-UHFFFAOYSA-N 0 0 240.694 1.449 10 0 BDAERN CC[C@H](C)[C@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257754 538068359 /nfs/dbraw/zinc/06/83/59/538068359.db2.gz VTXGBAKCXYQDBT-IUCAKERBSA-N 0 0 248.334 1.868 10 0 BDAERN Cn1nccc1-c1c(N)nnn1C[C@H]1CC12CC2 ZINC000725257931 538070076 /nfs/dbraw/zinc/07/00/76/538070076.db2.gz ZYIILAIXPQXBLC-MRVPVSSYSA-N 0 0 244.302 1.061 10 0 BDAERN CC(C)(C)OC(=O)CC[NH2+]CCCC(=O)[O-] ZINC000221251551 350203149 /nfs/dbraw/zinc/20/31/49/350203149.db2.gz YHGATQZCGVIMJV-UHFFFAOYSA-N 0 0 231.292 1.173 10 0 BDAERN Cc1nccc(NC[C@@H]2[C@H]3COC[C@H]32)n1 ZINC000309185258 180201740 /nfs/dbraw/zinc/20/17/40/180201740.db2.gz OPXWVFRBWDLUGI-OWUUHHOZSA-N 0 0 205.261 1.089 10 0 BDAERN Cc1nccc(N[C@@H](C)[C@H]2CCCO2)n1 ZINC000054935846 180202816 /nfs/dbraw/zinc/20/28/16/180202816.db2.gz PMEOZOYUNWRZEK-WCBMZHEXSA-N 0 0 207.277 1.764 10 0 BDAERN Cc1cc(CNCc2ccnc(C)n2)no1 ZINC000054790879 180189087 /nfs/dbraw/zinc/18/90/87/180189087.db2.gz XGDYYOZBRRHHDL-UHFFFAOYSA-N 0 0 218.260 1.371 10 0 BDAERN Clc1nccc(Sc2nc[nH]n2)n1 ZINC000051850486 350228101 /nfs/dbraw/zinc/22/81/01/350228101.db2.gz STBCQIVPHNYJPF-UHFFFAOYSA-N 0 0 213.653 1.399 10 0 BDAERN Cc1nccn1CCN(C)c1cccc(N)c1 ZINC000049330804 180249828 /nfs/dbraw/zinc/24/98/28/180249828.db2.gz FFKMSVKRSGXYLW-UHFFFAOYSA-N 0 0 230.315 1.910 10 0 BDAERN CCCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177583245 168625153 /nfs/dbraw/zinc/62/51/53/168625153.db2.gz PNZLBLAGKOZJKW-VIFPVBQESA-N 0 0 222.292 1.419 10 0 BDAERN CC[C@@H]1Oc2cc(C[NH3+])ccc2C[C@@H]1C(=O)[O-] ZINC000725260597 538084099 /nfs/dbraw/zinc/08/40/99/538084099.db2.gz UDZVOYFUZQCNAN-QWRGUYRKSA-N 0 0 235.283 1.560 10 0 BDAERN Cc1nccn1CCOC(=O)c1ccc(N)cc1 ZINC000049331477 180263723 /nfs/dbraw/zinc/26/37/23/180263723.db2.gz XYSIFEJFQWDPEW-UHFFFAOYSA-N 0 0 245.282 1.631 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1C(=O)C(C)C ZINC000177169257 180266435 /nfs/dbraw/zinc/26/64/35/180266435.db2.gz DOMSDIBOXQHWDN-LBPRGKRZSA-N 0 0 235.331 1.839 10 0 BDAERN Cc1nccn1Cc1ccccc1C(N)=S ZINC000019477452 180269171 /nfs/dbraw/zinc/26/91/71/180269171.db2.gz VTSDTHCWHKHTLO-UHFFFAOYSA-N 0 0 231.324 1.874 10 0 BDAERN Cc1ncn(C[C@H](O)c2cccc(N)c2)c1C ZINC000051925988 180287952 /nfs/dbraw/zinc/28/79/52/180287952.db2.gz OKXXMJYLEUMFTA-ZDUSSCGKSA-N 0 0 231.299 1.816 10 0 BDAERN C=CC(=O)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000037833232 350287748 /nfs/dbraw/zinc/28/77/48/350287748.db2.gz FMTSXQWOILTTOJ-SECBINFHSA-N 0 0 205.261 1.302 10 0 BDAERN O=C(CNCC(F)F)NCc1ccccc1 ZINC000037908761 350291035 /nfs/dbraw/zinc/29/10/35/350291035.db2.gz RTXGDZRGRWMXQI-UHFFFAOYSA-N 0 0 228.242 1.158 10 0 BDAERN Cc1nc(-c2nc[nH]n2)nc(Cl)c1C ZINC000037947836 350292757 /nfs/dbraw/zinc/29/27/57/350292757.db2.gz MHPLZCCADNJNNX-UHFFFAOYSA-N 0 0 209.640 1.532 10 0 BDAERN Nc1ccc(NCCc2ccncc2)nc1 ZINC000037996061 350295538 /nfs/dbraw/zinc/29/55/38/350295538.db2.gz CPMUAYXIOGMKSN-UHFFFAOYSA-N 0 0 214.272 1.713 10 0 BDAERN COCCC(=O)NC(C)(C)c1ccc(N)cc1 ZINC000725264111 538090740 /nfs/dbraw/zinc/09/07/40/538090740.db2.gz CWOHBOJVBDUXSD-UHFFFAOYSA-N 0 0 236.315 1.657 10 0 BDAERN Cc1ncsc1-c1nnc([C@@H](C)N)s1 ZINC000083323634 180302315 /nfs/dbraw/zinc/30/23/15/180302315.db2.gz DKALLCUAAGKRCF-SCSAIBSYSA-N 0 0 226.330 1.990 10 0 BDAERN Cc1nn(C)c(C)c1C(=O)Nc1ccccc1N ZINC000020215628 180333880 /nfs/dbraw/zinc/33/38/80/180333880.db2.gz NFCSPHNWPSEGFI-UHFFFAOYSA-N 0 0 244.298 1.871 10 0 BDAERN CCC[C@H](C)NC(=O)N1CCn2ccnc2C1 ZINC000606619364 350392944 /nfs/dbraw/zinc/39/29/44/350392944.db2.gz XCGPDVFCVRWMDV-JTQLQIEISA-N 0 0 236.319 1.597 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](C)NCc1nccn1C ZINC000071273453 180346814 /nfs/dbraw/zinc/34/68/14/180346814.db2.gz GKPLANAQTQQKCK-SECBINFHSA-N 0 0 247.346 1.621 10 0 BDAERN Cc1nn(C)c(CO)c1NCC(C)(C)C ZINC000040544091 180349602 /nfs/dbraw/zinc/34/96/02/180349602.db2.gz XVKVEDLGEWRAIW-UHFFFAOYSA-N 0 0 211.309 1.679 10 0 BDAERN Cc1nn(C)c(N(C)Cc2ccco2)c1C=O ZINC000035702399 180353659 /nfs/dbraw/zinc/35/36/59/180353659.db2.gz RMCRWRDVNSBJHK-UHFFFAOYSA-N 0 0 233.271 1.770 10 0 BDAERN Cc1nn(C)c(N(CC(F)(F)F)C2CC2)c1N ZINC000042741044 180353980 /nfs/dbraw/zinc/35/39/80/180353980.db2.gz BYKBDWDDZSDMKR-UHFFFAOYSA-N 0 0 248.252 1.842 10 0 BDAERN Cc1nn(C)c(N2CCCCC2)c1C[NH3+] ZINC000020469722 180354639 /nfs/dbraw/zinc/35/46/39/180354639.db2.gz CYAUVOSFOOETKA-UHFFFAOYSA-N 0 0 208.309 1.178 10 0 BDAERN Cc1nn(C)c(N[C@H](C)c2ccncc2)c1N ZINC000036749399 180359558 /nfs/dbraw/zinc/35/95/58/180359558.db2.gz ICMITEZXSPEDCT-MRVPVSSYSA-N 0 0 231.303 1.879 10 0 BDAERN CCc1cn2nc(C(=O)OC)cc2c(Cl)n1 ZINC000409423564 350474811 /nfs/dbraw/zinc/47/48/11/350474811.db2.gz STEOIXDOLDNMFR-UHFFFAOYSA-N 0 0 239.662 1.732 10 0 BDAERN O=Cc1cc(-c2cnccn2)nn1C(F)F ZINC000409443415 350483536 /nfs/dbraw/zinc/48/35/36/350483536.db2.gz MMRNMCMTUPBPDF-UHFFFAOYSA-N 0 0 224.170 1.548 10 0 BDAERN Cc1nn([C@@H]2CCCCC[C@H]2O)c(C)c1N ZINC000054600709 180392158 /nfs/dbraw/zinc/39/21/58/180392158.db2.gz LEFXXYADUMXETD-GHMZBOCLSA-N 0 0 223.320 1.948 10 0 BDAERN Nc1cnn(CCNc2nccs2)c1 ZINC000227754232 350513988 /nfs/dbraw/zinc/51/39/88/350513988.db2.gz SWNOUUXCUYNLLY-UHFFFAOYSA-N 0 0 209.278 1.034 10 0 BDAERN CCOC(=O)c1nn(C2CC2)c(N)c1C(F)F ZINC000725265771 538094014 /nfs/dbraw/zinc/09/40/14/538094014.db2.gz ZVHJTBZNOBQILX-UHFFFAOYSA-N 0 0 245.229 1.915 10 0 BDAERN Cc1ccc([C@@H](C)NC(=O)c2cccc(=O)[nH]2)o1 ZINC000227877041 350517836 /nfs/dbraw/zinc/51/78/36/350517836.db2.gz WOXWJUWVHQLDKQ-SECBINFHSA-N 0 0 246.266 1.767 10 0 BDAERN Cc1nn(CC(=O)OC2CCC2)c(C)c1N ZINC000052146458 180386323 /nfs/dbraw/zinc/38/63/23/180386323.db2.gz ICOOWZJVUFYGTE-UHFFFAOYSA-N 0 0 223.276 1.178 10 0 BDAERN Cc1nn(CC[NH+](C)C)c(Cl)c1C(=O)[O-] ZINC000054433606 180387508 /nfs/dbraw/zinc/38/75/08/180387508.db2.gz NUGXYNJVOHEGRX-UHFFFAOYSA-N 0 0 231.683 1.105 10 0 BDAERN O=C(C[C@@H]1CCOC1)N[C@@H]1CCCCC[C@H]1O ZINC000401331877 490578211 /nfs/dbraw/zinc/57/82/11/490578211.db2.gz NMXSOCDYMURBIG-QJPTWQEYSA-N 0 0 241.331 1.223 10 0 BDAERN CCN1C(=S)N=NC1[C@H]1CCO[C@H]1C ZINC000228199191 350532908 /nfs/dbraw/zinc/53/29/08/350532908.db2.gz HXCFRNRINUBFAH-BQBZGAKWSA-N 0 0 213.306 1.479 10 0 BDAERN CC(C)[C@@H]1CCC[C@H](S(N)(=O)=O)C1 ZINC000231017012 350569774 /nfs/dbraw/zinc/56/97/74/350569774.db2.gz AYKWHOPOHZUELF-BDAKNGLRSA-N 0 0 205.323 1.490 10 0 BDAERN Cc1nnc(CSc2ccccc2N)n1C ZINC000035696293 180417506 /nfs/dbraw/zinc/41/75/06/180417506.db2.gz PCLJKTFCCAMFFT-UHFFFAOYSA-N 0 0 234.328 1.998 10 0 BDAERN Cc1nnc(CSc2ncccc2N)n1C ZINC000035696315 180417809 /nfs/dbraw/zinc/41/78/09/180417809.db2.gz JXAXQNVBHGZFHR-UHFFFAOYSA-N 0 0 235.316 1.393 10 0 BDAERN Cc1nnc(Cc2csc(N)n2)n1C(C)C ZINC000042030835 180418717 /nfs/dbraw/zinc/41/87/17/180418717.db2.gz ULDPHKGACSFTNP-UHFFFAOYSA-N 0 0 237.332 1.797 10 0 BDAERN Cc1c[nH]c(=S)n1[C@@H](C)C[S@](C)=O ZINC000229029881 350564312 /nfs/dbraw/zinc/56/43/12/350564312.db2.gz COKGWOLRVYDHFV-CPFSXVBKSA-N 0 0 218.347 1.420 10 0 BDAERN C[C@@H]1CC[C@@H](NS(=O)(=O)C(C)(C)C)C1 ZINC000128831943 350567424 /nfs/dbraw/zinc/56/74/24/350567424.db2.gz QUQYLBFXLBVIFA-RKDXNWHRSA-N 0 0 219.350 1.893 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cnco1 ZINC000725266489 538095948 /nfs/dbraw/zinc/09/59/48/538095948.db2.gz CZKUSETYCVAYOP-UHFFFAOYSA-N 0 0 236.231 1.415 10 0 BDAERN CCCC[C@@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000336653451 350589039 /nfs/dbraw/zinc/58/90/39/350589039.db2.gz JNWDIBUDKUUWSC-ZJUUUORDSA-N 0 0 226.320 1.160 10 0 BDAERN OCCN1c2ccccc2CC[C@H]1c1cc[nH]n1 ZINC000616594744 350597105 /nfs/dbraw/zinc/59/71/05/350597105.db2.gz QXYFZTOCXBPILF-AWEZNQCLSA-N 0 0 243.310 1.896 10 0 BDAERN CCCOc1ccc2c(c1)O[C@H](C(=O)OC)C2 ZINC000725266462 538096190 /nfs/dbraw/zinc/09/61/90/538096190.db2.gz QAPNHPQECCGYCF-LBPRGKRZSA-N 0 0 236.267 1.952 10 0 BDAERN CC(=O)N1CCO[C@H](c2ccncc2)CC1 ZINC000616595103 350601860 /nfs/dbraw/zinc/60/18/60/350601860.db2.gz SGJDLTJQVUPRRP-LBPRGKRZSA-N 0 0 220.272 1.392 10 0 BDAERN COCCC1(CN[C@H](C)C(=O)OC)CCCC1 ZINC000725267322 538097461 /nfs/dbraw/zinc/09/74/61/538097461.db2.gz ZCAPCFYUOTXXBG-LLVKDONJSA-N 0 0 243.347 1.734 10 0 BDAERN CC(C)[C@@H]([NH3+])c1nc(CC(=O)[O-])cs1 ZINC000049815667 187464049 /nfs/dbraw/zinc/46/40/49/187464049.db2.gz QCWJXNOMQZKSLW-MRVPVSSYSA-N 0 0 214.290 1.426 10 0 BDAERN c1csc(-c2nc(Cc3nn[nH]n3)co2)c1 ZINC000095105944 350655526 /nfs/dbraw/zinc/65/55/26/350655526.db2.gz NRFUGJBXQZOCNO-UHFFFAOYSA-N 0 0 233.256 1.507 10 0 BDAERN COC(=O)c1cc(-n2cnnc2)ccc1OC ZINC000222248523 350658026 /nfs/dbraw/zinc/65/80/26/350658026.db2.gz YMCNLCNVZIWVRL-UHFFFAOYSA-N 0 0 233.227 1.063 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)Nc2cnc(C3CC3)nc2)O1 ZINC000152306819 538098308 /nfs/dbraw/zinc/09/83/08/538098308.db2.gz BGTBWHLCWYHOLF-KCJUWKMLSA-N 0 0 247.298 1.860 10 0 BDAERN COc1ccc(Cc2nsc(N)n2)cc1 ZINC000042390178 187460324 /nfs/dbraw/zinc/46/03/24/187460324.db2.gz CYCKJOANLPHRLW-UHFFFAOYSA-N 0 0 221.285 1.720 10 0 BDAERN CC1(C)C[C@H]1NC(=O)c1ccc(N)nc1 ZINC000050707805 187465416 /nfs/dbraw/zinc/46/54/16/187465416.db2.gz LWLBVXHGVAXMFF-MRVPVSSYSA-N 0 0 205.261 1.192 10 0 BDAERN Cc1noc(N)c1C(=O)N1CCCCC1 ZINC000034217134 180492060 /nfs/dbraw/zinc/49/20/60/180492060.db2.gz PXZUWPKYRWZZPE-UHFFFAOYSA-N 0 0 209.249 1.191 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H](CO)C1CCC1 ZINC000617310188 350719567 /nfs/dbraw/zinc/71/95/67/350719567.db2.gz RGQUEAOARJNPQZ-ADEWGFFLSA-N 0 0 225.332 1.700 10 0 BDAERN O=C(N[C@@H](CO)C1CCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000617314805 350724341 /nfs/dbraw/zinc/72/43/41/350724341.db2.gz FSBYCNYACYESLO-USZNOCQGSA-N 0 0 223.316 1.310 10 0 BDAERN COC(=O)Cc1ccnc(F)c1Br ZINC000306672716 350816014 /nfs/dbraw/zinc/81/60/14/350816014.db2.gz BFMGZGNDNHFFGT-UHFFFAOYSA-N 0 0 248.051 1.699 10 0 BDAERN OCC[N@@H+]1CCCC[C@H](c2cccnn2)C1 ZINC000616603873 350795455 /nfs/dbraw/zinc/79/54/55/350795455.db2.gz JCUUCKXLCNBQTP-NSHDSACASA-N 0 0 221.304 1.038 10 0 BDAERN OCC[N@@H+]1CCCCC[C@@H]1c1ncc[nH]1 ZINC000616605979 350796375 /nfs/dbraw/zinc/79/63/75/350796375.db2.gz TWOCYQLWKDTHIF-SNVBAGLBSA-N 0 0 209.293 1.319 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1ncc[nH]1 ZINC000616606246 350797419 /nfs/dbraw/zinc/79/74/19/350797419.db2.gz DAFCEBIHPJWCRG-QMMMGPOBSA-N 0 0 209.249 1.703 10 0 BDAERN CC(=O)N1CCC[C@H]1c1ccccc1CO ZINC000616609465 350803106 /nfs/dbraw/zinc/80/31/06/350803106.db2.gz BKVGNAWHBJAHPN-ZDUSSCGKSA-N 0 0 219.284 1.862 10 0 BDAERN O=C([O-])c1ccccc1[C@H]1CCC[N@H+]1CCO ZINC000616608322 350804778 /nfs/dbraw/zinc/80/47/78/350804778.db2.gz QAIAPNSYBMCWFV-GFCCVEGCSA-N 0 0 235.283 1.514 10 0 BDAERN COC(=O)N1CC[C@H](c2cccc(N)n2)C1 ZINC000616610350 350808358 /nfs/dbraw/zinc/80/83/58/350808358.db2.gz OJVYRSRPWFJLMS-QMMMGPOBSA-N 0 0 221.260 1.220 10 0 BDAERN C[C@@H]1C[C@H](C)N(c2nc(CO)cs2)C1 ZINC000306679814 350833275 /nfs/dbraw/zinc/83/32/75/350833275.db2.gz IVZFUOJFNLXCGL-SFYZADRCSA-N 0 0 212.318 1.870 10 0 BDAERN Cc1cc([C@H](O)C[C@H]2CCOC2)sn1 ZINC000306683920 350841194 /nfs/dbraw/zinc/84/11/94/350841194.db2.gz XXOHCIFUQIREBF-RKDXNWHRSA-N 0 0 213.302 1.912 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1ccncn1 ZINC000616615430 350847085 /nfs/dbraw/zinc/84/70/85/350847085.db2.gz OJBCTRVLWJQQGU-SECBINFHSA-N 0 0 206.249 1.082 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1cccc(CCO)c1 ZINC000616615707 350849684 /nfs/dbraw/zinc/84/96/84/350849684.db2.gz VGLSCDUXBWANSU-CYBMUJFWSA-N 0 0 248.326 1.827 10 0 BDAERN NC(=O)c1cc(O)cc(Br)c1F ZINC000306705189 350853994 /nfs/dbraw/zinc/85/39/94/350853994.db2.gz ONJVYQDJGWHUNS-UHFFFAOYSA-N 0 0 234.024 1.393 10 0 BDAERN CCOC(=O)N1CCC[C@H](c2cccc(N)n2)C1 ZINC000616617579 350869125 /nfs/dbraw/zinc/86/91/25/350869125.db2.gz UUIXTVYWPJZION-JTQLQIEISA-N 0 0 249.314 2.000 10 0 BDAERN CCOC(=O)N1CCC[C@H](c2cncnc2)C1 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ZINC000616672154 351235193 /nfs/dbraw/zinc/23/51/93/351235193.db2.gz JMQSXZYLCYJCKS-GFCCVEGCSA-N 0 0 243.310 1.548 10 0 BDAERN OCCN1C[C@H](c2cnco2)Cc2ccccc21 ZINC000616674145 351238059 /nfs/dbraw/zinc/23/80/59/351238059.db2.gz YDIKNHWDQIOBEK-GFCCVEGCSA-N 0 0 244.294 1.813 10 0 BDAERN CCOC(=O)[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616674627 351239369 /nfs/dbraw/zinc/23/93/69/351239369.db2.gz VWVYPMOKPVPORR-SNVBAGLBSA-N 0 0 248.282 1.307 10 0 BDAERN OCCN1CC[C@H](c2c[nH]nn2)c2ccccc21 ZINC000616676420 351240784 /nfs/dbraw/zinc/24/07/84/351240784.db2.gz VNSLIAYWFXNPKK-JTQLQIEISA-N 0 0 244.298 1.139 10 0 BDAERN c1nnoc1[C@@H]1NCCc2ccccc21 ZINC000616676609 351241630 /nfs/dbraw/zinc/24/16/30/351241630.db2.gz OCRVVPMTEOXYBX-LLVKDONJSA-N 0 0 201.229 1.305 10 0 BDAERN CC(=O)[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616674833 351242338 /nfs/dbraw/zinc/24/23/38/351242338.db2.gz XTUHELSZKOWNIW-SNVBAGLBSA-N 0 0 218.256 1.333 10 0 BDAERN OCCN1CC[C@H](n2cccn2)c2ccccc21 ZINC000616674962 351242361 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ZINC000306987050 351404194 /nfs/dbraw/zinc/40/41/94/351404194.db2.gz PPJINCJEPBZCQA-UHFFFAOYSA-N 0 0 212.640 1.585 10 0 BDAERN O=C(N1CC[NH2+][C@@H]2CCCC[C@@H]21)C(F)(F)F ZINC000307032070 351432563 /nfs/dbraw/zinc/43/25/63/351432563.db2.gz KPORAZBDDSZZNP-SFYZADRCSA-N 0 0 236.237 1.292 10 0 BDAERN O=C1NCC(F)(F)C(=O)N1Cc1ccccc1 ZINC000307032269 351432609 /nfs/dbraw/zinc/43/26/09/351432609.db2.gz PXOODWPAJMPXSO-UHFFFAOYSA-N 0 0 240.209 1.374 10 0 BDAERN CS(=O)(=O)CCNc1ccsc1Cl ZINC000307027297 351435296 /nfs/dbraw/zinc/43/52/96/351435296.db2.gz ZTIFHCWCZSYFBN-UHFFFAOYSA-N 0 0 239.749 1.858 10 0 BDAERN Cc1ncc(C(=O)c2cscn2)n1C ZINC000307043014 351444696 /nfs/dbraw/zinc/44/46/96/351444696.db2.gz CLFJAWGACMYFPL-UHFFFAOYSA-N 0 0 207.258 1.416 10 0 BDAERN CNC(=S)NCc1cc(C)ns1 ZINC000404433511 351445949 /nfs/dbraw/zinc/44/59/49/351445949.db2.gz APXGNDKLJYMTLP-UHFFFAOYSA-N 0 0 201.320 1.045 10 0 BDAERN CC(C)[S@](=O)Nc1nccc(Cl)n1 ZINC000307051331 351453516 /nfs/dbraw/zinc/45/35/16/351453516.db2.gz SNIRTFNJKZEXTA-ZDUSSCGKSA-N 0 0 219.697 1.614 10 0 BDAERN C[S@@](=O)Nc1ccc(N)c(Br)c1 ZINC000306991802 351409594 /nfs/dbraw/zinc/40/95/94/351409594.db2.gz KTVPWGVGHQNWET-GFCCVEGCSA-N 0 0 249.133 1.737 10 0 BDAERN C[C@H]1N=C(Nc2cncnc2)S[C@@H]1C ZINC000307001044 351413434 /nfs/dbraw/zinc/41/34/34/351413434.db2.gz BYXTWFYJLWYVIY-RNFRBKRXSA-N 0 0 208.290 1.768 10 0 BDAERN Clc1nnc(-c2cnn3ccncc23)o1 ZINC000231930107 351464613 /nfs/dbraw/zinc/46/46/13/351464613.db2.gz NLDPVAKARYVTKU-UHFFFAOYSA-N 0 0 221.607 1.433 10 0 BDAERN Nc1nsc(N[C@@H]2CC23CCCC3)n1 ZINC000307009997 351417287 /nfs/dbraw/zinc/41/72/87/351417287.db2.gz IMHZDFHQYDNARX-ZCFIWIBFSA-N 0 0 210.306 1.865 10 0 BDAERN C[C@@H](Nc1nsnc1Cl)c1ncn(C)n1 ZINC000307012965 351420230 /nfs/dbraw/zinc/42/02/30/351420230.db2.gz LHYKAHMQKFFOFA-SCSAIBSYSA-N 0 0 244.711 1.493 10 0 BDAERN C[C@H]1N[C@H](c2cc(Br)co2)NC1=O ZINC000307018966 351423998 /nfs/dbraw/zinc/42/39/98/351423998.db2.gz RKEHRBQQYUSJKD-FBCQKBJTSA-N 0 0 245.076 1.149 10 0 BDAERN C[C@](N)(c1csc(=O)[nH]1)C(F)(F)F ZINC000231876287 351425355 /nfs/dbraw/zinc/42/53/55/351425355.db2.gz VYLAXBAKLBZEOA-YFKPBYRVSA-N 0 0 212.196 1.585 10 0 BDAERN Nc1noc(C[C@H]2CCOC2)c1Br ZINC000307129196 351492651 /nfs/dbraw/zinc/49/26/51/351492651.db2.gz XSPIKTQZIPCJDC-RXMQYKEDSA-N 0 0 247.092 1.598 10 0 BDAERN Brc1ncnc2scnc21 ZINC000307129724 351492850 /nfs/dbraw/zinc/49/28/50/351492850.db2.gz FHRDIUHXJQHDKE-UHFFFAOYSA-N 0 0 216.063 1.849 10 0 BDAERN C[C@]1([C@@H](O)C[C@@H]2CCOC2)CCCO1 ZINC000307136701 351494291 /nfs/dbraw/zinc/49/42/91/351494291.db2.gz VJNYGQQYWRIJQP-GARJFASQSA-N 0 0 200.278 1.343 10 0 BDAERN CC(C)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000088022383 351512023 /nfs/dbraw/zinc/51/20/23/351512023.db2.gz KYTWYTFPOIGJIL-AAEUAGOBSA-N 0 0 225.332 1.796 10 0 BDAERN CC(C)(C)C(=O)c1cnn2ccncc12 ZINC000231933468 351471638 /nfs/dbraw/zinc/47/16/38/351471638.db2.gz XTFHWMWPCBRCNJ-UHFFFAOYSA-N 0 0 203.245 1.958 10 0 BDAERN Nc1ncc([C@H](O)c2ccns2)s1 ZINC000404472752 351472444 /nfs/dbraw/zinc/47/24/44/351472444.db2.gz MZUHMSVNUAGURW-ZCFIWIBFSA-N 0 0 213.287 1.094 10 0 BDAERN NC(=S)c1ccc(NC=O)cc1Cl ZINC000307092206 351473413 /nfs/dbraw/zinc/47/34/13/351473413.db2.gz ANAZNSVTPJCGLA-UHFFFAOYSA-N 0 0 214.677 1.543 10 0 BDAERN C[C@@H](CO)NC(=O)Nc1cccs1 ZINC000307121275 351489803 /nfs/dbraw/zinc/48/98/03/351489803.db2.gz UHYLCKPLWTUQAY-LURJTMIESA-N 0 0 200.263 1.250 10 0 BDAERN CN(C1=NC(=O)CS1)[C@@H]1CCOC1 ZINC000307163284 351528220 /nfs/dbraw/zinc/52/82/20/351528220.db2.gz LRZJQUMUFYZGHS-ZCFIWIBFSA-N 0 0 200.263 1.074 10 0 BDAERN C[C@@H]([NH3+])[C@]1(CC(=O)[O-])C[C@@H](C)O[C@@H](C)C1 ZINC000252102957 363064990 /nfs/dbraw/zinc/06/49/90/363064990.db2.gz IPQGNKSOVBQWFV-PKIKSRDPSA-N 0 0 215.293 1.382 10 0 BDAERN CNC(=S)N1CCC[C@@H](SC)C1 ZINC000307166783 351536946 /nfs/dbraw/zinc/53/69/46/351536946.db2.gz PXPMILYUDFFLCZ-SSDOTTSWSA-N 0 0 204.364 1.318 10 0 BDAERN O=c1cc(CCCc2ccccc2)[nH]c(=O)[nH]1 ZINC000001748475 363068653 /nfs/dbraw/zinc/06/86/53/363068653.db2.gz 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371594317 /nfs/dbraw/zinc/59/43/17/371594317.db2.gz NWPLUKPGHQFLBW-SNVBAGLBSA-N 0 0 226.301 1.201 10 0 BDAERN CC(C)(O)c1nnc2cncc(Cl)n21 ZINC000162094375 371610743 /nfs/dbraw/zinc/61/07/43/371610743.db2.gz QGABEZGGXCBVAE-UHFFFAOYSA-N 0 0 212.640 1.005 10 0 BDAERN COC(=O)N1CCC[C@@H](CCO)CC1 ZINC000216003450 371673356 /nfs/dbraw/zinc/67/33/56/371673356.db2.gz JVDRMIURTVHDCG-SECBINFHSA-N 0 0 201.266 1.237 10 0 BDAERN CC(=O)c1ccc(N2CCC[C@H]2CO)o1 ZINC000131547121 371621565 /nfs/dbraw/zinc/62/15/65/371621565.db2.gz QFFMXONVKIRYMD-VIFPVBQESA-N 0 0 209.245 1.443 10 0 BDAERN Nc1nc2nc[nH]c2c(Oc2ccccc2)n1 ZINC000013600907 181788107 /nfs/dbraw/zinc/78/81/07/181788107.db2.gz KIELXOVQXYFHPF-UHFFFAOYSA-N 0 0 227.227 1.727 10 0 BDAERN CO[C@@H](C)C(=O)Nc1cncc(Cl)n1 ZINC000162218398 371630611 /nfs/dbraw/zinc/63/06/11/371630611.db2.gz DCGUOGRUEYOQRX-YFKPBYRVSA-N 0 0 215.640 1.103 10 0 BDAERN C[C@H](CO)Sc1ccc(N)cc1F ZINC000162360705 371663671 /nfs/dbraw/zinc/66/36/71/371663671.db2.gz 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ZINC000227450473 371864475 /nfs/dbraw/zinc/86/44/75/371864475.db2.gz UYMXYQZMKPFTRQ-IVZWLZJFSA-N 0 0 225.288 1.054 10 0 BDAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCCS[C@@H]1C ZINC000227536494 371886253 /nfs/dbraw/zinc/88/62/53/371886253.db2.gz IIYIAYHPCWGEQC-XKSSXDPKSA-N 0 0 217.334 1.710 10 0 BDAERN O=C1C[S@](=O)c2cc(Cl)ccc2N1 ZINC000162869616 371871363 /nfs/dbraw/zinc/87/13/63/371871363.db2.gz FKPYBJOJQLQBLW-CYBMUJFWSA-N 0 0 215.661 1.400 10 0 BDAERN Cc1c[nH]c(=S)n1-c1cn(C)nc1C ZINC000227507072 371877168 /nfs/dbraw/zinc/87/71/68/371877168.db2.gz KGCFMNHWAHDASA-UHFFFAOYSA-N 0 0 208.290 1.511 10 0 BDAERN c1nnsc1N[C@H]1CCCSC1 ZINC000227514246 371878623 /nfs/dbraw/zinc/87/86/23/371878623.db2.gz YLXOQESIFVKPBM-LURJTMIESA-N 0 0 201.320 1.846 10 0 BDAERN Cc1sccc1C(=O)[C@@H]1CN(C)CCO1 ZINC000227774227 371936148 /nfs/dbraw/zinc/93/61/48/371936148.db2.gz RMDXCDBYWPJIQT-JTQLQIEISA-N 0 0 225.313 1.570 10 0 BDAERN CNc1ncnc(S[C@@H](C)CO)c1C ZINC000162936103 371891056 /nfs/dbraw/zinc/89/10/56/371891056.db2.gz GDZGQHDDUKBAMA-LURJTMIESA-N 0 0 213.306 1.300 10 0 BDAERN CO[C@@H]1C(=O)C[C@H]1Oc1cccc(C)c1 ZINC000132717001 371903818 /nfs/dbraw/zinc/90/38/18/371903818.db2.gz XXLZULBCFZLXBV-VXGBXAGGSA-N 0 0 206.241 1.730 10 0 BDAERN CCOC(=O)[C@H]1C[C@@H]1c1ccnc(F)c1 ZINC000217607765 371981512 /nfs/dbraw/zinc/98/15/12/371981512.db2.gz ARKOHGVWZXLFOB-BDAKNGLRSA-N 0 0 209.220 1.887 10 0 BDAERN CCN1C(=S)N=NC1[C@H]1CCO[C@@H]1C ZINC000228199170 372003181 /nfs/dbraw/zinc/00/31/81/372003181.db2.gz HXCFRNRINUBFAH-RQJHMYQMSA-N 0 0 213.306 1.479 10 0 BDAERN CC(=O)[C@H](C)[C@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000227852327 371949799 /nfs/dbraw/zinc/94/97/99/371949799.db2.gz GRRWHVAUPXLQEX-INTQDDNPSA-N 0 0 232.345 1.815 10 0 BDAERN Clc1c2c(nn1[C@H]1CCOC1)CCC2 ZINC000306499758 372026717 /nfs/dbraw/zinc/02/67/17/372026717.db2.gz KMMOBAXHKLFPTQ-ZETCQYMHSA-N 0 0 212.680 1.987 10 0 BDAERN C[C@@]1(F)CCN(C(=S)NC2CC2)C1 ZINC000306510193 372029342 /nfs/dbraw/zinc/02/93/42/372029342.db2.gz KPTOGKHQCULJPD-SECBINFHSA-N 0 0 202.298 1.457 10 0 BDAERN CC(C)Oc1ncc2c(c1Cl)C(=O)NCC2 ZINC000217961425 372034308 /nfs/dbraw/zinc/03/43/08/372034308.db2.gz IHMOJDQGRMUHCS-UHFFFAOYSA-N 0 0 240.690 1.808 10 0 BDAERN Nc1ccc(NCCCn2cccn2)nc1 ZINC000163712662 372037078 /nfs/dbraw/zinc/03/70/78/372037078.db2.gz VXPVWKLWRLSSEM-UHFFFAOYSA-N 0 0 217.276 1.363 10 0 BDAERN O=C1CN[C@H](c2cccs2)N1CCF ZINC000306598149 372043172 /nfs/dbraw/zinc/04/31/72/372043172.db2.gz PCQYQSKSIQOAGG-VIFPVBQESA-N 0 0 214.265 1.148 10 0 BDAERN COC(=O)c1nc(Cl)c(N)cc1Cl ZINC000306607510 372045605 /nfs/dbraw/zinc/04/56/05/372045605.db2.gz UMULXHJWSFMDPT-UHFFFAOYSA-N 0 0 221.043 1.757 10 0 BDAERN C[C@@H]1CCC[C@@]1(O)CNc1nncs1 ZINC000306616179 372046964 /nfs/dbraw/zinc/04/69/64/372046964.db2.gz PWHSHRVTVLGDMM-VXNVDRBHSA-N 0 0 213.306 1.501 10 0 BDAERN O=C1OCCN1c1cnc(Br)cn1 ZINC000133441106 372049329 /nfs/dbraw/zinc/04/93/29/372049329.db2.gz PUFTVGNXUDICQV-UHFFFAOYSA-N 0 0 244.048 1.196 10 0 BDAERN S=c1[nH]ccn1C[C@@H]1CCSC1 ZINC000228587435 372051976 /nfs/dbraw/zinc/05/19/76/372051976.db2.gz JSFJTWBUUCRSCW-ZETCQYMHSA-N 0 0 200.332 1.925 10 0 BDAERN C[C@H](CO)[N@@H+]1CCCCCC[C@H]1C(=O)[O-] ZINC000306309369 372009066 /nfs/dbraw/zinc/00/90/66/372009066.db2.gz LKQHCEOCPJXLIR-ZJUUUORDSA-N 0 0 215.293 1.087 10 0 BDAERN Cc1nccc(C(=O)C[C@@H]2CCOC2)n1 ZINC000307266448 372106366 /nfs/dbraw/zinc/10/63/66/372106366.db2.gz CWDLQSXLYUZUMH-VIFPVBQESA-N 0 0 206.245 1.394 10 0 BDAERN C[C@@H](NC(=O)c1cnc(Cl)nc1)C1CC1 ZINC000307409051 372118906 /nfs/dbraw/zinc/11/89/06/372118906.db2.gz PFVVIEOLKPEQSR-ZCFIWIBFSA-N 0 0 225.679 1.658 10 0 BDAERN C[C@@H]1C[S@](=O)C[C@@H](c2ccsc2)N1 ZINC000228659452 372064613 /nfs/dbraw/zinc/06/46/13/372064613.db2.gz OPIGPQVDJMRKLX-CERSQZSQSA-N 0 0 215.343 1.530 10 0 BDAERN O[C@H](CNc1cc(Cl)nc(Cl)n1)C1CC1 ZINC000306952092 372082263 /nfs/dbraw/zinc/08/22/63/372082263.db2.gz CTBSJZUJYRJBJZ-ZCFIWIBFSA-N 0 0 248.113 1.966 10 0 BDAERN 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237.255 1.447 10 0 BDAERN Cc1nocc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000402640482 385066700 /nfs/dbraw/zinc/06/67/00/385066700.db2.gz IBRVLBQFJYSUCI-ONGXEEELSA-N 0 0 238.287 1.264 10 0 BDAERN CCC[C@H]1C[C@@H]1NC(=O)c1cc[nH]c(=O)c1 ZINC000151036320 385081094 /nfs/dbraw/zinc/08/10/94/385081094.db2.gz CLESXJBBGDBJOT-WPRPVWTQSA-N 0 0 220.272 1.293 10 0 BDAERN OC[C@@H]1C[C@H]1Nc1ccc(OC(F)F)cn1 ZINC000381488775 385081893 /nfs/dbraw/zinc/08/18/93/385081893.db2.gz LJCHLPSYUGQFGM-POYBYMJQSA-N 0 0 230.214 1.476 10 0 BDAERN CO[C@H](c1noc(C[C@H](O)C(C)C)n1)C1CC1 ZINC000156935257 385025346 /nfs/dbraw/zinc/02/53/46/385025346.db2.gz NDNKKDMVNYZMRH-ONGXEEELSA-N 0 0 240.303 1.727 10 0 BDAERN O=c1[nH]cccc1-c1n[nH]c(-c2ccccc2)n1 ZINC000058827431 385028166 /nfs/dbraw/zinc/02/81/66/385028166.db2.gz MDWHPQWHONOVNP-UHFFFAOYSA-N 0 0 238.250 1.827 10 0 BDAERN CSCCCC(=O)N1CC[C@@H](CCO)C1 ZINC000340265978 385042150 /nfs/dbraw/zinc/04/21/50/385042150.db2.gz XTLBTSAEOCYARE-JTQLQIEISA-N 0 0 231.361 1.361 10 0 BDAERN CCCC1(C(=O)NCC2CC(O)C2)CC1 ZINC000308832875 385201743 /nfs/dbraw/zinc/20/17/43/385201743.db2.gz UZFPYZYLCMKCBD-UHFFFAOYSA-N 0 0 211.305 1.454 10 0 BDAERN CCO[C@@]1(C(=O)N(C)CC2CC2)CCOC1 ZINC000401653087 385147223 /nfs/dbraw/zinc/14/72/23/385147223.db2.gz QOBSKQWPLMWPKN-LBPRGKRZSA-N 0 0 227.304 1.050 10 0 BDAERN NN=c1[nH]c2cc(Br)ccc2o1 ZINC000062529507 385200616 /nfs/dbraw/zinc/20/06/16/385200616.db2.gz WGMAWPDPDGETSG-UHFFFAOYSA-N 0 0 228.049 1.876 10 0 BDAERN C[C@@H](NC(=O)c1cscn1)[C@@H]1CCCO1 ZINC000062658771 385180006 /nfs/dbraw/zinc/18/00/06/385180006.db2.gz HOZIYUNHABLXCU-APPZFPTMSA-N 0 0 226.301 1.440 10 0 BDAERN CSCCCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000305676370 385219804 /nfs/dbraw/zinc/21/98/04/385219804.db2.gz JKHBNQKJKIYPJI-MNOVXSKESA-N 0 0 245.388 1.797 10 0 BDAERN CN(CC1CC1)C(=O)N[C@H]1CCCn2ncnc21 ZINC000177353914 385225892 /nfs/dbraw/zinc/22/58/92/385225892.db2.gz JVBJCLYALSFCFT-JTQLQIEISA-N 0 0 249.318 1.164 10 0 BDAERN O=C1NCc2c1cc(Br)cc2F ZINC000238570638 385257089 /nfs/dbraw/zinc/25/70/89/385257089.db2.gz XZNOSJKVWOCYLT-UHFFFAOYSA-N 0 0 230.036 1.832 10 0 BDAERN Cc1cccc(NC[C@@](C)(O)c2cnn(C)c2)n1 ZINC000157691650 385247969 /nfs/dbraw/zinc/24/79/69/385247969.db2.gz FELRQFQTTOIIDG-CYBMUJFWSA-N 0 0 246.314 1.443 10 0 BDAERN CCONC(=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000166561118 385252639 /nfs/dbraw/zinc/25/26/39/385252639.db2.gz QOCZXHBECXIHBB-JTQLQIEISA-N 0 0 238.291 1.598 10 0 BDAERN C[C@@H]1CCC[C@@H]1NC(=O)NC[C@H]1CCC[C@H]1O ZINC000407974157 385254037 /nfs/dbraw/zinc/25/40/37/385254037.db2.gz LYMHUHGZNWWUDE-WISYIIOYSA-N 0 0 240.347 1.635 10 0 BDAERN Cc1c(Cl)cccc1-n1cc(CO)nn1 ZINC000052221287 385320462 /nfs/dbraw/zinc/32/04/62/385320462.db2.gz HGMDWYDJDODNJI-UHFFFAOYSA-N 0 0 223.663 1.721 10 0 BDAERN O=C1C[C@H](COCc2ccccc2)CN1 ZINC000238641563 385259887 /nfs/dbraw/zinc/25/98/87/385259887.db2.gz HRJIWBFXHFHTLE-NSHDSACASA-N 0 0 205.257 1.339 10 0 BDAERN C[C@@H]([NH3+])C(=O)Nc1cccc(-c2ncon2)c1 ZINC000157707704 385261054 /nfs/dbraw/zinc/26/10/54/385261054.db2.gz KBCPTWFOBAAGQL-SSDOTTSWSA-N 0 0 232.243 1.022 10 0 BDAERN Cc1ccc(C(=O)N[C@@H]2CCCn3ncnc32)o1 ZINC000177600322 385266312 /nfs/dbraw/zinc/26/63/12/385266312.db2.gz RFGGIOZBYYWGKV-SECBINFHSA-N 0 0 246.270 1.444 10 0 BDAERN CCNC(=O)N1CC[C@H](C)C[C@@H]1[C@@H](C)O ZINC000407977503 385269990 /nfs/dbraw/zinc/26/99/90/385269990.db2.gz XWLDVYDZBANQCY-IVZWLZJFSA-N 0 0 214.309 1.197 10 0 BDAERN CCCCOC(=O)c1ccc(N)c(O)c1 ZINC000034415518 385278106 /nfs/dbraw/zinc/27/81/06/385278106.db2.gz VVDNRROOCMPIAL-UHFFFAOYSA-N 0 0 209.245 1.931 10 0 BDAERN COc1nccc(NCc2ccco2)n1 ZINC000308909405 385284554 /nfs/dbraw/zinc/28/45/54/385284554.db2.gz DIIZEPCMXOQZHZ-UHFFFAOYSA-N 0 0 205.217 1.690 10 0 BDAERN c1cnc2c(c1)nnn2-c1ccc2c(c1)COC2 ZINC000139090410 385289371 /nfs/dbraw/zinc/28/93/71/385289371.db2.gz JPNLPJLKOPWEES-UHFFFAOYSA-N 0 0 238.250 1.846 10 0 BDAERN O=C([O-])Cc1ccc(C[NH+]2CCCC2)cc1 ZINC000011800402 385295437 /nfs/dbraw/zinc/29/54/37/385295437.db2.gz UUZACFQEKZBKLZ-UHFFFAOYSA-N 0 0 219.284 1.910 10 0 BDAERN COC1CCN(c2nc(C)c(N)c(C)n2)CC1 ZINC000409430949 385328643 /nfs/dbraw/zinc/32/86/43/385328643.db2.gz XOOQEAQMSCHVFW-UHFFFAOYSA-N 0 0 236.319 1.291 10 0 BDAERN Nc1cccnc1N1CCOC[C@H]2CCC[C@@H]21 ZINC000409431004 385330352 /nfs/dbraw/zinc/33/03/52/385330352.db2.gz YJHJTRNWZGRTPH-PWSUYJOCSA-N 0 0 233.315 1.669 10 0 BDAERN C[C@@H](O)[C@@H]1CCCCN1c1ccc(N)cn1 ZINC000409431025 385330833 /nfs/dbraw/zinc/33/08/33/385330833.db2.gz RJDTVELNEYMXJK-KOLCDFICSA-N 0 0 221.304 1.404 10 0 BDAERN Cn1cc([C@@H]2CCN(Cc3cocn3)C2)cn1 ZINC000191944507 385334963 /nfs/dbraw/zinc/33/49/63/385334963.db2.gz WSZTVCLQNNGHAA-SNVBAGLBSA-N 0 0 232.287 1.398 10 0 BDAERN C[C@H](C(=O)OC(C)(C)C)N(C)Cc1cocn1 ZINC000191946630 385336388 /nfs/dbraw/zinc/33/63/88/385336388.db2.gz RBCZEVPZZRSGNZ-SECBINFHSA-N 0 0 240.303 1.837 10 0 BDAERN CCC1(C)CN(C(=O)[C@@]2(OC)CCOC2)C1 ZINC000336398912 385351045 /nfs/dbraw/zinc/35/10/45/385351045.db2.gz RJZUAQKUQVBINR-GFCCVEGCSA-N 0 0 227.304 1.050 10 0 BDAERN CC[C@@H]1CN(C(=O)[C@H]2CC[C@H](C)O2)CCS1 ZINC000158175888 385358558 /nfs/dbraw/zinc/35/85/58/385358558.db2.gz HJPZCEMROKZBNP-HBNTYKKESA-N 0 0 243.372 1.908 10 0 BDAERN COC[C@@H](C)C(=O)N(C)CCCn1ccnc1 ZINC000154825228 385359449 /nfs/dbraw/zinc/35/94/49/385359449.db2.gz BOUNTQUGIJBYQK-LLVKDONJSA-N 0 0 239.319 1.014 10 0 BDAERN O=C([O-])[C@@]1(c2ccc(F)c(F)c2)CC[NH2+]C1 ZINC000259371903 385381893 /nfs/dbraw/zinc/38/18/93/385381893.db2.gz AXDNUFNJKCRHFL-NSHDSACASA-N 0 0 227.210 1.281 10 0 BDAERN Cc1nc(C)c(F)c(NCC[C@H](C)O)n1 ZINC000309052025 385384074 /nfs/dbraw/zinc/38/40/74/385384074.db2.gz RLWVAJROMOCRKB-LURJTMIESA-N 0 0 213.256 1.415 10 0 BDAERN Nc1ncnn1-c1ccccc1Br ZINC000054404553 385326931 /nfs/dbraw/zinc/32/69/31/385326931.db2.gz PQLYZOLDPCHYHA-UHFFFAOYSA-N 0 0 239.076 1.612 10 0 BDAERN CC(C)(C)OC(=O)N1CCO[C@@H](CO)CC1 ZINC000409430904 385328559 /nfs/dbraw/zinc/32/85/59/385328559.db2.gz IEPDDTPBWCDNRL-SECBINFHSA-N 0 0 231.292 1.005 10 0 BDAERN C[C@H](NC(=O)C1CCCC1)C(=O)N[C@@H]1C[C@@H]1C ZINC000408014807 385406688 /nfs/dbraw/zinc/40/66/88/385406688.db2.gz SWWSXMVYDGGROR-ATZCPNFKSA-N 0 0 238.331 1.206 10 0 BDAERN C/C=C(\C)c1nc(C2(S(C)(=O)=O)CC2)no1 ZINC000408014963 385407811 /nfs/dbraw/zinc/40/78/11/385407811.db2.gz XQKXWSFLMQBQOR-QPJJXVBHSA-N 0 0 242.300 1.527 10 0 BDAERN Cc1csc(CNC(=O)N[C@@H]2C[C@@H]2C)n1 ZINC000170806337 385447506 /nfs/dbraw/zinc/44/75/06/385447506.db2.gz ZFKVTZODHMLJJE-POYBYMJQSA-N 0 0 225.317 1.659 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)NCc1cccs1 ZINC000170809118 385447710 /nfs/dbraw/zinc/44/77/10/385447710.db2.gz DEUKAGSEETVKNX-APPZFPTMSA-N 0 0 210.302 1.956 10 0 BDAERN Cc1ccc(C)c(C[N@@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000179175374 385447911 /nfs/dbraw/zinc/44/79/11/385447911.db2.gz SZUGTOSBCJLVJS-ZIAGYGMSSA-N 0 0 235.327 1.231 10 0 BDAERN COC(=O)[C@@H]1O[C@]1(C)c1ccc(F)cn1 ZINC000156528872 385456861 /nfs/dbraw/zinc/45/68/61/385456861.db2.gz VCBSNONEYHSJLQ-WCBMZHEXSA-N 0 0 211.192 1.008 10 0 BDAERN O=C([O-])C[C@@H]1CCC[N@H+](CC2CC2)CC1 ZINC000257705741 385490775 /nfs/dbraw/zinc/49/07/75/385490775.db2.gz ZRZOMVGWOYCRIY-SNVBAGLBSA-N 0 0 211.305 1.973 10 0 BDAERN CCONC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000171582556 385497694 /nfs/dbraw/zinc/49/76/94/385497694.db2.gz UMKFHYVUIREWGQ-JTQLQIEISA-N 0 0 238.291 1.218 10 0 BDAERN CCONC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000171582552 385497994 /nfs/dbraw/zinc/49/79/94/385497994.db2.gz UMKFHYVUIREWGQ-SNVBAGLBSA-N 0 0 238.291 1.218 10 0 BDAERN c1c[nH]c([C@@H](NC2CC2)c2ccccn2)n1 ZINC000309339851 385541016 /nfs/dbraw/zinc/54/10/16/385541016.db2.gz JWXGOMQXIAOCTR-NSHDSACASA-N 0 0 214.272 1.646 10 0 BDAERN CNc1cc(S(C)(=O)=O)ccc1Cl ZINC000062796666 385563621 /nfs/dbraw/zinc/56/36/21/385563621.db2.gz SOZKFARRXGHXOF-UHFFFAOYSA-N 0 0 219.693 1.785 10 0 BDAERN C[C@]1(C(=O)NC[C@@H]2CCC[C@@H]2O)CCCOC1 ZINC000408168815 385597293 /nfs/dbraw/zinc/59/72/93/385597293.db2.gz LXGYDOUYSSWHGE-GVXVVHGQSA-N 0 0 241.331 1.080 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)[C@]1(C)CCCOC1 ZINC000408168982 385597572 /nfs/dbraw/zinc/59/75/72/385597572.db2.gz NFXRHQKLDJQLKI-GXFFZTMASA-N 0 0 243.347 1.326 10 0 BDAERN Cc1n[nH]c(C)c1C[NH2+][C@@H]1CCC[C@@H](O)C1 ZINC000037166220 385597801 /nfs/dbraw/zinc/59/78/01/385597801.db2.gz DVEVJIBGIXDYQG-GHMZBOCLSA-N 0 0 223.320 1.420 10 0 BDAERN CC(C)[C@@H]1OCC[C@H]1CNC(=O)C1(O)CCC1 ZINC000408195114 385590556 /nfs/dbraw/zinc/59/05/56/385590556.db2.gz LAFXYTJOVBSRLE-QWRGUYRKSA-N 0 0 241.331 1.079 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@H](C=O)OCC1(C)C ZINC000226039124 385635624 /nfs/dbraw/zinc/63/56/24/385635624.db2.gz VSPISBFAGNNNJG-SECBINFHSA-N 0 0 243.303 1.600 10 0 BDAERN COc1ccc(NC(=O)n2cccn2)c(OC)c1 ZINC000048545251 385664727 /nfs/dbraw/zinc/66/47/27/385664727.db2.gz GLKXRIRADMFGLN-UHFFFAOYSA-N 0 0 247.254 1.981 10 0 BDAERN CN(C)CC(=O)c1ccc2c(c1)CCC2 ZINC000037333656 385637584 /nfs/dbraw/zinc/63/75/84/385637584.db2.gz ZNDBWNSGBDTQSI-UHFFFAOYSA-N 0 0 203.285 1.920 10 0 BDAERN C[C@H](CO)CNC(=O)N[C@@H]1CC[C@H](C)[C@@H](C)C1 ZINC000408202852 385638632 /nfs/dbraw/zinc/63/86/32/385638632.db2.gz OGPHLLIHARTARU-FIQHERPVSA-N 0 0 242.363 1.739 10 0 BDAERN C[C@H]1C[C@H](C(=O)NCCC(C)(C)C)CC(=O)N1 ZINC000408204154 385647599 /nfs/dbraw/zinc/64/75/99/385647599.db2.gz NHFHZRNYTZRLPL-UWVGGRQHSA-N 0 0 240.347 1.454 10 0 BDAERN C[C@@H](CC1CC1)NC(=O)[C@@H]1CC(=O)N[C@H](C)C1 ZINC000408207100 385659296 /nfs/dbraw/zinc/65/92/96/385659296.db2.gz VLVCFRXTAJQAOQ-NGZCFLSTSA-N 0 0 238.331 1.206 10 0 BDAERN CCC[C@H](O)CNC(=O)N(CC)C(C)C ZINC000182537214 385678761 /nfs/dbraw/zinc/67/87/61/385678761.db2.gz QVWLHBNAIOVMMS-JTQLQIEISA-N 0 0 216.325 1.587 10 0 BDAERN NN(Cc1ccccc1)c1ncccn1 ZINC000253569851 385684160 /nfs/dbraw/zinc/68/41/60/385684160.db2.gz MWJFLSWKIUQMIU-UHFFFAOYSA-N 0 0 200.245 1.357 10 0 BDAERN CN(C)c1ccc(-c2ccnc(N)n2)cc1N ZINC000253577060 385684920 /nfs/dbraw/zinc/68/49/20/385684920.db2.gz WOWDHMGRFTXPFR-UHFFFAOYSA-N 0 0 229.287 1.374 10 0 BDAERN 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BDAERN CC[C@H](C(=O)COC)C(=O)[C@H]1CC1(C)C ZINC000397728515 583108021 /nfs/dbraw/zinc/10/80/21/583108021.db2.gz XUBDDOQKVPFPOK-RKDXNWHRSA-N 0 0 212.289 1.843 10 0 BDAERN COC(=O)[C@@H]1CCCc2ccccc2N1 ZINC000213510403 583629635 /nfs/dbraw/zinc/62/96/35/583629635.db2.gz IIEIBNDZIZUEMC-NSHDSACASA-N 0 0 205.257 1.976 10 0 BDAERN O=c1oc2cc(O)ccc2c2c1COCC2 ZINC000144532465 583927916 /nfs/dbraw/zinc/92/79/16/583927916.db2.gz FHBQWQYULDALPB-UHFFFAOYSA-N 0 0 218.208 1.571 10 0 BDAERN O=c1[nH]c2ccnn2c2c1CCCCC2 ZINC000129034410 584907361 /nfs/dbraw/zinc/90/73/61/584907361.db2.gz APRPDWVBADSYJT-UHFFFAOYSA-N 0 0 203.245 1.292 10 0 BDAERN C[C@H]1CC(C)(C)CC[C@H]1S(N)(=O)=O ZINC000088132849 584907465 /nfs/dbraw/zinc/90/74/65/584907465.db2.gz CXUGCYBOAHFVKQ-JGVFFNPUSA-N 0 0 205.323 1.490 10 0 BDAERN C[C@H]1CC(C)(C)CC[C@@H]1S(N)(=O)=O ZINC000088132846 584907488 /nfs/dbraw/zinc/90/74/88/584907488.db2.gz CXUGCYBOAHFVKQ-YUMQZZPRSA-N 0 0 205.323 1.490 10 0 BDAERN c1cc2n(n1)[C@H](c1ccncc1)CCN2 ZINC000232463146 585031129 /nfs/dbraw/zinc/03/11/29/585031129.db2.gz PTHACPZRAHMKNI-JTQLQIEISA-N 0 0 200.245 1.683 10 0 BDAERN CCCCOCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000103331276 585098100 /nfs/dbraw/zinc/09/81/00/585098100.db2.gz JERJHHYZBJSMFD-UWVGGRQHSA-N 0 0 244.287 1.155 10 0 BDAERN COC[C@@H](C)C(=O)OCCOC(C)(C)C ZINC000103551839 585335946 /nfs/dbraw/zinc/33/59/46/585335946.db2.gz DDNMMGQIUWVGHM-SECBINFHSA-N 0 0 218.293 1.627 10 0 BDAERN COC[C@@H](C)C(=O)OCCOc1ccccc1 ZINC000103552251 585335922 /nfs/dbraw/zinc/33/59/22/585335922.db2.gz KMJJIBKWRBJPOM-LLVKDONJSA-N 0 0 238.283 1.891 10 0 BDAERN CC(C)CC1N=NC(=S)N1CCF ZINC000757127656 586425913 /nfs/dbraw/zinc/42/59/13/586425913.db2.gz DGAIWTPTHKAXIF-UHFFFAOYSA-N 0 0 203.286 1.735 10 0 BDAERN Nc1nc2n(n1)CC[C@H]1CCCCC[C@@H]21 ZINC000757129931 586425961 /nfs/dbraw/zinc/42/59/61/586425961.db2.gz JYGBEPYICRFFAJ-RKDXNWHRSA-N 0 0 206.293 1.928 10 0 BDAERN CO[C@@H](C)[C@@H](O)c1ncc(C(C)=O)s1 ZINC000757131293 586426319 /nfs/dbraw/zinc/42/63/19/586426319.db2.gz RMDMLRBWLFTKMK-POYBYMJQSA-N 0 0 215.274 1.414 10 0 BDAERN CCOC(=O)[C@@]1(F)C[C@@H](C)CCC1=O ZINC000757182697 586433740 /nfs/dbraw/zinc/43/37/40/586433740.db2.gz KLKRXUHKRDOVMB-OIBJUYFYSA-N 0 0 202.225 1.647 10 0 BDAERN CCc1ccccc1[C@H]1C[N@H+](C)C[C@H]1C(=O)[O-] ZINC000757186024 586434764 /nfs/dbraw/zinc/43/47/64/586434764.db2.gz FGQCRUYZEJPPDK-CHWSQXEVSA-N 0 0 233.311 1.979 10 0 BDAERN Cc1ccc(F)cc1[C@@H]1C[N@H+](C)C[C@@H]1C(=O)[O-] ZINC000757188851 586434906 /nfs/dbraw/zinc/43/49/06/586434906.db2.gz INICKPNOOOWQIJ-RYUDHWBXSA-N 0 0 237.274 1.864 10 0 BDAERN Cc1cscc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757188895 586435193 /nfs/dbraw/zinc/43/51/93/586435193.db2.gz GFXDIFWMQYJFQK-SFYZADRCSA-N 0 0 211.286 1.444 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cncc(Cl)c1 ZINC000757190230 586435525 /nfs/dbraw/zinc/43/55/25/586435525.db2.gz ITGQTNASJAZAGZ-BDAKNGLRSA-N 0 0 226.663 1.123 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1CCc1ccco1 ZINC000757191935 586435858 /nfs/dbraw/zinc/43/58/58/586435858.db2.gz LJUDISLFRRLWEE-WPRPVWTQSA-N 0 0 209.245 1.132 10 0 BDAERN CC[N@H+]1C[C@@H](c2ccc(F)cc2)[C@H](C(=O)[O-])C1 ZINC000757193370 586436226 /nfs/dbraw/zinc/43/62/26/586436226.db2.gz TVZVSMDYJCXNJC-NWDGAFQWSA-N 0 0 237.274 1.946 10 0 BDAERN Cc1nn([C@H](C)C(F)(F)F)cc1CO ZINC000757195380 586436229 /nfs/dbraw/zinc/43/62/29/586436229.db2.gz FHENUSWZQIRIQV-ZCFIWIBFSA-N 0 0 208.183 1.807 10 0 BDAERN Cc1ccc([C@H]2C[N@H+](C)C[C@H]2C(=O)[O-])cc1F ZINC000757193282 586436248 /nfs/dbraw/zinc/43/62/48/586436248.db2.gz RVKOCAUTOXPJPW-GHMZBOCLSA-N 0 0 237.274 1.864 10 0 BDAERN CC[N@H+]1C[C@@H](c2ccc(O)cc2)[C@H](C(=O)[O-])C1 ZINC000757194128 586436286 /nfs/dbraw/zinc/43/62/86/586436286.db2.gz YHIMKUPMTBNDGX-NWDGAFQWSA-N 0 0 235.283 1.512 10 0 BDAERN Cc1nn(-c2cc(C)cc(C)c2)cc1C(N)=O ZINC000757194748 586436582 /nfs/dbraw/zinc/43/65/82/586436582.db2.gz CGGIUSSOMOAWLW-UHFFFAOYSA-N 0 0 229.283 1.896 10 0 BDAERN O=Cc1ccc([C@@H]2CC[NH2+][C@@H](C(=O)[O-])C2)s1 ZINC000757208996 586437751 /nfs/dbraw/zinc/43/77/51/586437751.db2.gz CVMRBODKQHVATJ-VXNVDRBHSA-N 0 0 239.296 1.481 10 0 BDAERN O=Cc1cccc([C@@H]2CCC[C@@H](C(=O)[O-])[NH2+]2)c1 ZINC000757208363 586438062 /nfs/dbraw/zinc/43/80/62/586438062.db2.gz CKDGFDRAHDWBAB-RYUDHWBXSA-N 0 0 233.267 1.767 10 0 BDAERN O=Cc1ccc([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)s1 ZINC000757213675 586439841 /nfs/dbraw/zinc/43/98/41/586439841.db2.gz LLNNUJVNRFODRZ-SFYZADRCSA-N 0 0 239.296 1.338 10 0 BDAERN Nc1cccc([C@@H]2CC[C@@H](C(=O)[O-])C[NH2+]2)c1 ZINC000757215268 586440863 /nfs/dbraw/zinc/44/08/63/586440863.db2.gz MUXALGUDTKWAIQ-KOLCDFICSA-N 0 0 220.272 1.394 10 0 BDAERN CC(=O)c1cccc([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)c1 ZINC000757216619 586441177 /nfs/dbraw/zinc/44/11/77/586441177.db2.gz PJUYLQIWCFTJGJ-STQMWFEESA-N 0 0 247.294 1.667 10 0 BDAERN C[C@@H]1CN[C@@H](c2cccc(C(=O)[O-])c2)[C@H]([NH3+])C1 ZINC000757218783 586441638 /nfs/dbraw/zinc/44/16/38/586441638.db2.gz XAUGEXKELCIEMS-AXTRIDKLSA-N 0 0 234.299 1.383 10 0 BDAERN C[C@@H]1CCN[C@@H](c2cccc(C(=O)[O-])c2)[C@H]1[NH3+] ZINC000757219994 586442274 /nfs/dbraw/zinc/44/22/74/586442274.db2.gz ZNIPGERIBYLYKG-ZHAHWJHGSA-N 0 0 234.299 1.383 10 0 BDAERN Cc1ccc(N)cc1[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000757237416 586443813 /nfs/dbraw/zinc/44/38/13/586443813.db2.gz QAQJHTIOZDVLLV-UWVGGRQHSA-N 0 0 234.299 1.355 10 0 BDAERN CC[C@@H](COC)n1nnc2c1ncnc2Cl ZINC000757564851 586461350 /nfs/dbraw/zinc/46/13/50/586461350.db2.gz GLWJPDZBEUTGFH-LURJTMIESA-N 0 0 241.682 1.472 10 0 BDAERN OCCc1nc2[nH]ccc2c(NC2CC2)n1 ZINC000757564308 586461370 /nfs/dbraw/zinc/46/13/70/586461370.db2.gz DFTSJZIQPYZXJS-UHFFFAOYSA-N 0 0 218.260 1.067 10 0 BDAERN C[C@@H](O)Cn1nc(Cl)c(N)c1C(F)(F)F ZINC000757566831 586461694 /nfs/dbraw/zinc/46/16/94/586461694.db2.gz GTPXYGREPTYGOF-GSVOUGTGSA-N 0 0 243.616 1.518 10 0 BDAERN CC[C@H](O)c1nc2[nH]ccc2c(NC)n1 ZINC000757567326 586461779 /nfs/dbraw/zinc/46/17/79/586461779.db2.gz MHMAIRKWSLRVNJ-ZETCQYMHSA-N 0 0 206.249 1.395 10 0 BDAERN CC(C)[C@@H](C)n1nnc2c1nc[nH]c2=S ZINC000757570244 586462679 /nfs/dbraw/zinc/46/26/79/586462679.db2.gz YWYKDZVPCYUOLI-ZCFIWIBFSA-N 0 0 223.305 1.727 10 0 BDAERN COCCCCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000116991846 589064308 /nfs/dbraw/zinc/06/43/08/589064308.db2.gz FAUBFKDQMTXIRC-NXEZZACHSA-N 0 0 244.287 1.155 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)CCOc1cccc(C=O)c1 ZINC000109271387 588537317 /nfs/dbraw/zinc/53/73/17/588537317.db2.gz NKCCSIFNEKRVHJ-GXFFZTMASA-N 0 0 247.294 1.793 10 0 BDAERN O=C(NC1CCCCCCC1)[C@@H]1CNC(=O)C1 ZINC000110342427 588653601 /nfs/dbraw/zinc/65/36/01/588653601.db2.gz QEBUINOVMBTTHW-JTQLQIEISA-N 0 0 238.331 1.352 10 0 BDAERN C(C1OCCO1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000122227205 589566848 /nfs/dbraw/zinc/56/68/48/589566848.db2.gz ONARVPYQJINFBJ-WDEREUQCSA-N 0 0 227.304 1.003 10 0 BDAERN CCCCOCCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000122360498 589583047 /nfs/dbraw/zinc/58/30/47/589583047.db2.gz QPUFEARIIOWVFQ-GHMZBOCLSA-N 0 0 230.304 1.914 10 0 BDAERN Cc1cnc(COC(=O)[C@H]2CC[C@H](C)O2)cn1 ZINC000124201023 589963537 /nfs/dbraw/zinc/96/35/37/589963537.db2.gz PSADIQMHEBKGIE-GXSJLCMTSA-N 0 0 236.271 1.396 10 0 BDAERN CN(CC1(O)CCCC1)C(=O)N1CCCCC1 ZINC000124569606 590058898 /nfs/dbraw/zinc/05/88/98/590058898.db2.gz IHLOBEYJGVJRHL-UHFFFAOYSA-N 0 0 240.347 1.829 10 0 BDAERN CCCOCCOC(=O)[C@@H]1CC[C@H](C)O1 ZINC000124595584 590060665 /nfs/dbraw/zinc/06/06/65/590060665.db2.gz DVHMAOUSOQTUGQ-UWVGGRQHSA-N 0 0 216.277 1.524 10 0 BDAERN CCCOCCOC(=O)[C@H]1CC[C@H](C)O1 ZINC000124595792 590060831 /nfs/dbraw/zinc/06/08/31/590060831.db2.gz DVHMAOUSOQTUGQ-VHSXEESVSA-N 0 0 216.277 1.524 10 0 BDAERN CC(C)[C@H](O)CNC(=O)N1CCCCC1 ZINC000125503088 590166503 /nfs/dbraw/zinc/16/65/03/590166503.db2.gz RYAZTCQUKGTTGS-SNVBAGLBSA-N 0 0 214.309 1.199 10 0 BDAERN O=C(c1cccc(F)n1)N1CC[C@H](CCO)C1 ZINC000127488120 590692379 /nfs/dbraw/zinc/69/23/79/590692379.db2.gz MVLAKPVIEUDTGU-SECBINFHSA-N 0 0 238.262 1.065 10 0 BDAERN C/C=C/C=C\C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000211455640 591174570 /nfs/dbraw/zinc/17/45/70/591174570.db2.gz BEMWFRPOMKQJQD-RCHVSAPSSA-N 0 0 237.299 1.386 10 0 BDAERN C[C@@H](O)[C@H](C)NC(=O)CC1CCCCC1 ZINC000346394908 637103335 /nfs/dbraw/zinc/10/33/35/637103335.db2.gz WPOVEWHRGWAUEN-VHSXEESVSA-N 0 0 213.321 1.842 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)OCc2cncs2)O1 ZINC000129879768 591414667 /nfs/dbraw/zinc/41/46/67/591414667.db2.gz VPLGNJWXHBHFKT-CBAPKCEASA-N 0 0 227.285 1.754 10 0 BDAERN Cn1ncc2c1CCC[C@H]2NC(=O)n1ccnc1 ZINC000129852056 591415110 /nfs/dbraw/zinc/41/51/10/591415110.db2.gz XMBBXENYGXHUQA-SNVBAGLBSA-N 0 0 245.286 1.252 10 0 BDAERN Cc1cc(N)nc2cc3c(cc12)OCO3 ZINC000213248121 591457380 /nfs/dbraw/zinc/45/73/80/591457380.db2.gz PACRWQULEWCRBN-UHFFFAOYSA-N 0 0 202.213 1.854 10 0 BDAERN CN[C@@H](C)c1nc([C@H](OC)C2CC2)no1 ZINC000131263088 591580115 /nfs/dbraw/zinc/58/01/15/591580115.db2.gz QKYFXTZDUCSCLQ-POYBYMJQSA-N 0 0 211.265 1.448 10 0 BDAERN C[C@@H](O)c1ccn(CCOC(C)(C)C)n1 ZINC000133724885 591851242 /nfs/dbraw/zinc/85/12/42/591851242.db2.gz GPHHFSQLYOHCCL-SECBINFHSA-N 0 0 212.293 1.752 10 0 BDAERN CCCCCCc1cc(N)n(CCO)n1 ZINC000133751390 591853307 /nfs/dbraw/zinc/85/33/07/591853307.db2.gz CAGJKKRWOQADCP-UHFFFAOYSA-N 0 0 211.309 1.580 10 0 BDAERN Cc1cc(C(=O)N[C@H]2CCO[C@@H]2C)ccc1N ZINC000134235662 591904529 /nfs/dbraw/zinc/90/45/29/591904529.db2.gz QANMBKGLHUDCPG-SKDRFNHKSA-N 0 0 234.299 1.484 10 0 BDAERN CNc1ncc(C(=O)N[C@H]2CCO[C@@H]2C)s1 ZINC000135229821 591997994 /nfs/dbraw/zinc/99/79/94/591997994.db2.gz GKRHOCODDIHWDR-RQJHMYQMSA-N 0 0 241.316 1.092 10 0 BDAERN CCOCCCNC(=S)N[C@H](C)C(C)C ZINC000135890261 592077714 /nfs/dbraw/zinc/07/77/14/592077714.db2.gz VOCZHCGBWKVODD-SNVBAGLBSA-N 0 0 232.393 1.922 10 0 BDAERN Cc1cccc(C(=O)N[C@@H](C)[C@H](C)O)c1O ZINC000140036076 592445109 /nfs/dbraw/zinc/44/51/09/592445109.db2.gz HWJIGQRYLFVIFO-IUCAKERBSA-N 0 0 223.272 1.200 10 0 BDAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](C)[C@H]1CO ZINC000300609822 592516425 /nfs/dbraw/zinc/51/64/25/592516425.db2.gz PUHYBAYCWMCJHS-YFKTTZPYSA-N 0 0 241.331 1.031 10 0 BDAERN CCCC(=O)C[C@@H](C(=O)CCC)C(=O)OC ZINC000197537124 634409290 /nfs/dbraw/zinc/40/92/90/634409290.db2.gz KPTCYRXBKZAUMB-JTQLQIEISA-N 0 0 228.288 1.904 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)C(F)(F)C(F)F ZINC000226611204 635436238 /nfs/dbraw/zinc/43/62/38/635436238.db2.gz REFDERHJUKLALB-RITPCOANSA-N 0 0 243.200 1.307 10 0 BDAERN CCC[C@H](O)CNC(=O)[C@H]1CCO[C@@H]1CC ZINC000233358834 635531882 /nfs/dbraw/zinc/53/18/82/635531882.db2.gz NQQNLWUWSCIKST-GARJFASQSA-N 0 0 229.320 1.079 10 0 BDAERN CC[C@H]1OCC[C@H]1C(=O)Nc1ccc(F)nc1 ZINC000234155763 635548862 /nfs/dbraw/zinc/54/88/62/635548862.db2.gz HTELVOLNGZBCLW-NXEZZACHSA-N 0 0 238.262 1.974 10 0 BDAERN C/C(=C\Cl)Cn1cc(N)c(C)cc1=O ZINC000379518976 631216304 /nfs/dbraw/zinc/21/63/04/631216304.db2.gz BHOSHXNDUQYJBM-QPJJXVBHSA-N 0 0 212.680 1.882 10 0 BDAERN Cc1c(N)ccc(=O)n1COC(C)(C)C ZINC000379819846 631243991 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Cc1c(F)ncnc1N[C@H](C)c1cn(C)nn1 ZINC000720589224 712855049 /nfs/dbraw/zinc/85/50/49/712855049.db2.gz RLOMNQUKWLWCHS-SSDOTTSWSA-N 0 0 236.254 1.226 10 0 BDAERN C[C@H](Nc1ncc(Cl)cn1)c1cn(C)nn1 ZINC000720590958 712855728 /nfs/dbraw/zinc/85/57/28/712855728.db2.gz MYPHNINBZROSPB-LURJTMIESA-N 0 0 238.682 1.432 10 0 BDAERN Cc1cnc(C)c(N[C@@H](C)c2cn(C)nn2)n1 ZINC000720592677 712856123 /nfs/dbraw/zinc/85/61/23/712856123.db2.gz ZMOHYTQJPUEGJM-QMMMGPOBSA-N 0 0 232.291 1.395 10 0 BDAERN C[C@@H](Nc1ncnc2c1CCC2)c1cn(C)nn1 ZINC000720602675 712857315 /nfs/dbraw/zinc/85/73/15/712857315.db2.gz LPFJTAAXUKKQKA-MRVPVSSYSA-N 0 0 244.302 1.267 10 0 BDAERN C[C@H](C(=O)NC[C@@H](O)C(C)(C)C)[C@H]1CCCO1 ZINC000720602680 712857611 /nfs/dbraw/zinc/85/76/11/712857611.db2.gz LQHSUDMJMQZHRP-HBNTYKKESA-N 0 0 243.347 1.325 10 0 BDAERN Cc1coc(CN[C@H](C)c2cn(C)nn2)c1 ZINC000720607920 712858748 /nfs/dbraw/zinc/85/87/48/712858748.db2.gz XBNSHYCJQNEOFB-SECBINFHSA-N 0 0 220.276 1.567 10 0 BDAERN C[C@H]1CCC[C@@H]1C(=O)NC[C@H]1C[C@H](O)C1 ZINC000721000114 712886302 /nfs/dbraw/zinc/88/63/02/712886302.db2.gz RAQHRPVRKCDSHP-NAKRPEOUSA-N 0 0 211.305 1.310 10 0 BDAERN C[C@H](CCNc1cc(C(=O)[O-])ccn1)[NH+](C)C ZINC000697935867 954834574 /nfs/dbraw/zinc/83/45/74/954834574.db2.gz KSHMNQGFBJHWSN-SECBINFHSA-N 0 0 237.303 1.532 10 0 BDAERN CC(C)[C@@H](O)C[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000398687983 968274287 /nfs/dbraw/zinc/27/42/87/968274287.db2.gz IEFQKHXRANXYIV-VWYCJHECSA-N 0 0 229.320 1.046 10 0 BDAERN O=C([O-])CC1(C[N@@H+]2CC[C@H](F)C2)CC1 ZINC000689832558 976264381 /nfs/dbraw/zinc/26/43/81/976264381.db2.gz YWNVTWOILHQLLA-QMMMGPOBSA-N 0 0 201.241 1.285 10 0 BDAERN CCOC1CC[NH+](CC2(C(=O)[O-])CC2)CC1 ZINC000691573222 976368821 /nfs/dbraw/zinc/36/88/21/976368821.db2.gz UGRJOKIFPBOQQN-UHFFFAOYSA-N 0 0 227.304 1.352 10 0 BDAERN C[N@@H+]1CCC[C@H]1CCSCC(=O)[O-] ZINC000692492100 976510343 /nfs/dbraw/zinc/51/03/43/976510343.db2.gz UIMUKJOSUMJGEH-QMMMGPOBSA-N 0 0 203.307 1.289 10 0 BDAERN CC(C)(CC(=O)[O-])[NH2+]CCOC1CCC1 ZINC000694083613 976666558 /nfs/dbraw/zinc/66/65/58/976666558.db2.gz OXFDXQCWLNXCED-UHFFFAOYSA-N 0 0 215.293 1.398 10 0 BDAERN COC1CC(C[NH2+][C@H](C(=O)[O-])C(C)(C)C)C1 ZINC000703373597 977161474 /nfs/dbraw/zinc/16/14/74/977161474.db2.gz CTNIWAQBMXTFRG-UDNWOFFPSA-N 0 0 229.320 1.500 10 0 BDAERN CC1(C)CCC(C[NH+]2CC(O)(C(=O)[O-])C2)CC1 ZINC000706427482 977315772 /nfs/dbraw/zinc/31/57/72/977315772.db2.gz GYLQESPNXMFRSK-UHFFFAOYSA-N 0 0 241.331 1.334 10 0 BDAERN Cc1cc(C[N@@H+]2CC[C@@](O)(C(=O)[O-])C2)cs1 ZINC000706471802 977336701 /nfs/dbraw/zinc/33/67/01/977336701.db2.gz ZPOUYTJMKVXWNH-NSHDSACASA-N 0 0 241.312 1.078 10 0 BDAERN O=C([O-])C1(C[N@@H+]2CC[C@@H](C(F)F)C2)CC1 ZINC000706961834 977371474 /nfs/dbraw/zinc/37/14/74/977371474.db2.gz ABOIFORJZWHSJF-SSDOTTSWSA-N 0 0 219.231 1.438 10 0 BDAERN CC[C@@]1(O)CCC[N@H+](C/C(C)=C/C(=O)[O-])C1 ZINC000710630501 977516129 /nfs/dbraw/zinc/51/61/29/977516129.db2.gz GQJSXDZVKHUSAF-OFFHKIPUSA-N 0 0 227.304 1.254 10 0 BDAERN C[C@@H]1C[C@H]([NH2+]C[C@@H]2[C@@H](C(=O)[O-])C2(F)F)[C@@H](C)O1 ZINC000715307304 977735885 /nfs/dbraw/zinc/73/58/85/977735885.db2.gz LWVQDMLMWLVGMI-HXLXBVJFSA-N 0 0 249.257 1.108 10 0 BDAERN C[C@H](CC[S@@](C)=O)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395635535 972816048 /nfs/dbraw/zinc/81/60/48/972816048.db2.gz RCCFWZIXCQRLGS-JDNHERCYSA-N 0 0 249.376 1.234 10 0 BDAERN [NH3+][C@H]1CC[C@H](NC(=O)CCCCC(=O)[O-])CC1 ZINC000322434198 970886606 /nfs/dbraw/zinc/88/66/06/970886606.db2.gz PQNWGUWQHCDJHW-MGCOHNPYSA-N 0 0 242.319 1.018 10 0 BDAERN CC1(C)C[N@H+](CCCC(=O)[O-])[C@H]2COC[C@H]21 ZINC000323778901 971037796 /nfs/dbraw/zinc/03/77/96/971037796.db2.gz CIBAKUXGVKUHJB-ZJUUUORDSA-N 0 0 227.304 1.208 10 0 BDAERN CC[C@H]([NH2+]C[C@@H]1CCCSC1)C(=O)[O-] ZINC000324513575 971128161 /nfs/dbraw/zinc/12/81/61/971128161.db2.gz UVSHQAPSJHGBGL-IUCAKERBSA-N 0 0 217.334 1.582 10 0 BDAERN COC[C@@](C)([NH2+]CCCC(C)(C)C)C(=O)[O-] ZINC000328416023 971471226 /nfs/dbraw/zinc/47/12/26/971471226.db2.gz IIOMVFFIYQZZHK-GFCCVEGCSA-N 0 0 231.336 1.892 10 0 BDAERN CCCC[C@@H]([NH2+][C@H]1CCOC1(C)C)C(=O)[O-] ZINC000328424347 971472126 /nfs/dbraw/zinc/47/21/26/971472126.db2.gz BPKGFGPAHCMRED-ZJUUUORDSA-N 0 0 229.320 1.787 10 0 BDAERN O=C([O-])c1ccoc1C[N@H+]1CCC[C@@H](O)CC1 ZINC000378747644 971577026 /nfs/dbraw/zinc/57/70/26/971577026.db2.gz SDELEPFFWNYOPI-SECBINFHSA-N 0 0 239.271 1.325 10 0 BDAERN C[C@@H]1CSC[C@H]1[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000379499801 971641102 /nfs/dbraw/zinc/64/11/02/971641102.db2.gz IVPNYGBUIISEKQ-VDAHYXPESA-N 0 0 215.318 1.191 10 0 BDAERN C[C@@H]1CC[N@H+](Cc2oncc2C(=O)[O-])[C@H]1C ZINC000380615048 971709228 /nfs/dbraw/zinc/70/92/28/971709228.db2.gz BUKGYDOCPDEGPC-SFYZADRCSA-N 0 0 224.260 1.603 10 0 BDAERN CC1(C)CC[N@H+](CCCC(=O)[O-])CC[S@]1=O ZINC000322078597 951023938 /nfs/dbraw/zinc/02/39/38/951023938.db2.gz XVZGSCHEBCGFII-MRXNPFEDSA-N 0 0 247.360 1.084 10 0 BDAERN O=C([O-])c1ccc(C[NH2+][C@@H]2CCC[C@H]2O)s1 ZINC000323287127 951044075 /nfs/dbraw/zinc/04/40/75/951044075.db2.gz OSNPMBHYYRIVOG-RKDXNWHRSA-N 0 0 241.312 1.449 10 0 BDAERN C[C@@H](C[NH2+][C@@H](C1CC1)C1CCC1)C(=O)[O-] ZINC000324666973 951072365 /nfs/dbraw/zinc/07/23/65/951072365.db2.gz JDZVFZBZTDOLMU-GZMMTYOYSA-N 0 0 211.305 1.875 10 0 BDAERN O=C([O-])C[N@H+](CCCCF)CC1CC1 ZINC000379608358 951168693 /nfs/dbraw/zinc/16/86/93/951168693.db2.gz RPDJCTPNQULDOH-UHFFFAOYSA-N 0 0 203.257 1.533 10 0 BDAERN CCOCC[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000379794176 951172665 /nfs/dbraw/zinc/17/26/65/951172665.db2.gz IIQDWBZKCSGIQY-NXEZZACHSA-N 0 0 215.293 1.066 10 0 BDAERN C/C=C/C[NH2+]CC1(O)CCC(C(=O)[O-])CC1 ZINC000384919589 951273266 /nfs/dbraw/zinc/27/32/66/951273266.db2.gz ZNFPENVZVJTMBA-NSCUHMNNSA-N 0 0 227.304 1.158 10 0 BDAERN O=C([O-])[C@@H]([NH2+]CCc1cn[nH]c1)c1ccccc1 ZINC000386436426 951297780 /nfs/dbraw/zinc/29/77/80/951297780.db2.gz BBFPWKRAKBVTGG-LBPRGKRZSA-N 0 0 245.282 1.368 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@H+](C)CCn1nc(C)cc1C ZINC000386928694 951305905 /nfs/dbraw/zinc/30/59/05/951305905.db2.gz SRWHRPIRGVXYGV-NSHDSACASA-N 0 0 239.319 1.295 10 0 BDAERN C[C@@H](O)[C@@H]1C[C@H](C)CC[N@@H+]1CCCC(=O)[O-] ZINC000390216192 951372355 /nfs/dbraw/zinc/37/23/55/951372355.db2.gz XKDCNVLHFXVNIO-MXWKQRLJSA-N 0 0 229.320 1.333 10 0 BDAERN C[C@H](C(=O)[O-])[N@H+](CCC1CCOCC1)C1CC1 ZINC000394861190 951458131 /nfs/dbraw/zinc/45/81/31/951458131.db2.gz HEEYHVNLPWCRLB-SNVBAGLBSA-N 0 0 241.331 1.741 10 0 BDAERN COC(C)(C)CC[N@@H+]1C[C@H](C(=O)[O-])CC[C@@H]1C ZINC000397075822 951517079 /nfs/dbraw/zinc/51/70/79/951517079.db2.gz CRCABDROSOQASU-WDEREUQCSA-N 0 0 243.347 1.987 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1Cc1ccnn1C ZINC000397490971 951564292 /nfs/dbraw/zinc/56/42/92/951564292.db2.gz LOCLJLHHODXCRJ-VHSXEESVSA-N 0 0 237.303 1.105 10 0 BDAERN CC(C)=CCC[NH2+]Cc1c(C(=O)[O-])cnn1C ZINC000397739277 951571292 /nfs/dbraw/zinc/57/12/92/951571292.db2.gz JHZPNVGSTSGAGQ-UHFFFAOYSA-N 0 0 237.303 1.564 10 0 BDAERN C[C@@H](CC(=O)[O-])[NH2+][C@@H]1CCCC1(F)F ZINC000398040471 951581440 /nfs/dbraw/zinc/58/14/40/951581440.db2.gz KYWSWRYKOZKSFT-NKWVEPMBSA-N 0 0 207.220 1.627 10 0 BDAERN C[C@@H]([NH2+]CCCC(=O)[O-])c1csnn1 ZINC000398490511 951591797 /nfs/dbraw/zinc/59/17/97/951591797.db2.gz VWXOHPTYKGRZGC-ZCFIWIBFSA-N 0 0 215.278 1.054 10 0 BDAERN CC[C@@H]1C[NH+]([C@H](C(=O)[O-])C2CC2)C[C@@H](CC)O1 ZINC000398615718 951593804 /nfs/dbraw/zinc/59/38/04/951593804.db2.gz DLNUKCAEDKYMTH-UTUOFQBUSA-N 0 0 241.331 1.739 10 0 BDAERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](Cc2cncnc2)C1 ZINC000398692928 951598658 /nfs/dbraw/zinc/59/86/58/951598658.db2.gz OLCTVZGFAJKJFM-MWLCHTKSSA-N 0 0 235.287 1.019 10 0 BDAERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](CCC(F)(F)F)C1 ZINC000398735003 951603507 /nfs/dbraw/zinc/60/35/07/951603507.db2.gz WVUOMEKJFLFIOT-YUMQZZPRSA-N 0 0 239.237 1.981 10 0 BDAERN CC(C)COCC[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000398723599 951602949 /nfs/dbraw/zinc/60/29/49/951602949.db2.gz ITMBDHKNVUVNSV-VXGBXAGGSA-N 0 0 243.347 1.702 10 0 BDAERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](Cc2ccoc2)C1 ZINC000398863452 951618136 /nfs/dbraw/zinc/61/81/36/951618136.db2.gz RTMXMKXCMLHSEB-ONGXEEELSA-N 0 0 223.272 1.822 10 0 BDAERN O=C([O-])C[C@H]1CCCC[N@@H+]1Cc1cnns1 ZINC000381592995 971765675 /nfs/dbraw/zinc/76/56/75/971765675.db2.gz DRIATGIBSLDGTG-MRVPVSSYSA-N 0 0 241.316 1.367 10 0 BDAERN C/C(=C\C[N@@H+]1CCC[C@H](CO)CC1)C(=O)[O-] ZINC000382428973 971812943 /nfs/dbraw/zinc/81/29/43/971812943.db2.gz ZENKWUMLZHZMCO-INJWIWPUSA-N 0 0 227.304 1.112 10 0 BDAERN CC1=C(C)C[N@H+](Cc2cc(C(=O)[O-])no2)CC1 ZINC000382486521 971817661 /nfs/dbraw/zinc/81/76/61/971817661.db2.gz VNAMLMJVZRVPJY-UHFFFAOYSA-N 0 0 236.271 1.915 10 0 BDAERN CC1(C)OCC[C@H]1[NH2+]Cc1cc(C(=O)[O-])co1 ZINC000383218563 971857345 /nfs/dbraw/zinc/85/73/45/971857345.db2.gz YUXQCUVFRNCSDE-SNVBAGLBSA-N 0 0 239.271 1.635 10 0 BDAERN C[C@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1C(=O)[O-] ZINC000384792361 971958106 /nfs/dbraw/zinc/95/81/06/971958106.db2.gz XXOKHQGCXGTRCM-GXSJLCMTSA-N 0 0 235.283 1.340 10 0 BDAERN CC[C@H]([NH2+][C@@H]1COC2(CCC2)C1)C(=O)[O-] ZINC000688314286 954624865 /nfs/dbraw/zinc/62/48/65/954624865.db2.gz KYRJQGJFWRZQBK-IUCAKERBSA-N 0 0 213.277 1.151 10 0 BDAERN CC[C@H](C[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1)OC ZINC000386119067 972030842 /nfs/dbraw/zinc/03/08/42/972030842.db2.gz MURPKPMQLOHUIY-OPRDCNLKSA-N 0 0 215.293 1.064 10 0 BDAERN CC(C)(C)C[N@H+](CCn1ccnc1)CC(=O)[O-] ZINC000692146747 954692296 /nfs/dbraw/zinc/69/22/96/954692296.db2.gz VLSHUMKPMMXBLW-UHFFFAOYSA-N 0 0 239.319 1.316 10 0 BDAERN Cc1ccnc(C[N@@H+]2C[C@@H](C)C[C@H](C(=O)[O-])C2)n1 ZINC000692633066 954703700 /nfs/dbraw/zinc/70/37/00/954703700.db2.gz GGVJDLXNBGJRHE-ONGXEEELSA-N 0 0 249.314 1.328 10 0 BDAERN O=C([O-])[C@H]1CCC[N@@H+]1Cc1cccc2c1OCC2 ZINC000693073812 954727035 /nfs/dbraw/zinc/72/70/35/954727035.db2.gz GRKRBZMDCYWQII-GFCCVEGCSA-N 0 0 247.294 1.671 10 0 BDAERN C[C@H](C[N@H+](C)Cc1cccc2c1OCC2)C(=O)[O-] ZINC000693096923 954727089 /nfs/dbraw/zinc/72/70/89/954727089.db2.gz KJDSZHZNJNSWQW-SNVBAGLBSA-N 0 0 249.310 1.774 10 0 BDAERN CC(C)=CC[N@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000693472210 954759286 /nfs/dbraw/zinc/75/92/86/954759286.db2.gz WIARVGJVXZQHIP-MNOVXSKESA-N 0 0 211.305 1.995 10 0 BDAERN C[C@H]1CC[N@H+](CCOC(C)(C)C)C[C@H]1C(=O)[O-] ZINC000693488754 954761414 /nfs/dbraw/zinc/76/14/14/954761414.db2.gz HWIWJQJFDNJLAZ-WDEREUQCSA-N 0 0 243.347 1.844 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1Cc1cnccn1 ZINC000693779860 954770235 /nfs/dbraw/zinc/77/02/35/954770235.db2.gz HUBCGGIZJLWZRA-ZJUUUORDSA-N 0 0 235.287 1.162 10 0 BDAERN C[C@](O)(C[NH2+]CCCC1CCCCC1)C(=O)[O-] ZINC000694016910 954772105 /nfs/dbraw/zinc/77/21/05/954772105.db2.gz VTZLVLQXIGJMLH-ZDUSSCGKSA-N 0 0 243.347 1.772 10 0 BDAERN CO[C@@H](C[NH2+]C[C@H](C)C(=O)[O-])C1CCCCC1 ZINC000695105625 954806856 /nfs/dbraw/zinc/80/68/56/954806856.db2.gz ALKOUEIKXLXZRN-JQWIXIFHSA-N 0 0 243.347 1.892 10 0 BDAERN CC(C)C[C@H](SCC[NH+](C)C)C(=O)[O-] 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/nfs/dbraw/zinc/95/80/91/537958091.db2.gz VJDUPCDSFTYEIN-MRVPVSSYSA-N 0 0 229.301 1.305 10 0 BDAERN Clc1nccc(NN2CCCCC2)n1 ZINC000167409677 346244033 /nfs/dbraw/zinc/24/40/33/346244033.db2.gz GQZWOAXGTYCTDC-UHFFFAOYSA-N 0 0 212.684 1.943 10 0 BDAERN O[C@@H](CC1OCCO1)c1cccs1 ZINC000236520939 346246065 /nfs/dbraw/zinc/24/60/65/346246065.db2.gz LCYDLLOWMVKOKM-ZETCQYMHSA-N 0 0 200.259 1.545 10 0 BDAERN O=S1(=O)CC[C@@H](c2nsc(Cl)n2)C1 ZINC000167423640 346246818 /nfs/dbraw/zinc/24/68/18/346246818.db2.gz CGNUDPRREAWYGZ-SCSAIBSYSA-N 0 0 238.721 1.094 10 0 BDAERN Cc1c(Cl)[nH]c(=O)n(C[C@@H]2C[C@@H]2C)c1=O ZINC000167447855 346247867 /nfs/dbraw/zinc/24/78/67/346247867.db2.gz UJMXYCNQSWVHDR-FSPLSTOPSA-N 0 0 228.679 1.154 10 0 BDAERN Nc1n[nH]cc1C(=O)c1ccc(F)cc1 ZINC000034343975 346249799 /nfs/dbraw/zinc/24/97/99/346249799.db2.gz SLDRSGCIYSROJJ-UHFFFAOYSA-N 0 0 205.192 1.362 10 0 BDAERN CNS(=O)(=O)Cc1ccc(Cl)s1 ZINC000669376152 537959853 /nfs/dbraw/zinc/95/98/53/537959853.db2.gz 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C[C@H](C(N)=O)n1ccc2c1cccc2N ZINC000308609267 537965313 /nfs/dbraw/zinc/96/53/13/537965313.db2.gz QLLLEBCWQMVGJP-SSDOTTSWSA-N 0 0 203.245 1.270 10 0 BDAERN O=C(Nc1ccccc1Cl)[C@H]1CNC(=O)C1 ZINC000110341152 323116661 /nfs/dbraw/zinc/11/66/61/323116661.db2.gz VCEGZRYDUPBUSQ-SSDOTTSWSA-N 0 0 238.674 1.415 10 0 BDAERN CCc1nc(C(=O)OC)c2n1CCCN2 ZINC000669378626 537969136 /nfs/dbraw/zinc/96/91/36/537969136.db2.gz JZVRSNNAHGWTQF-UHFFFAOYSA-N 0 0 209.249 1.048 10 0 BDAERN Cc1cccc(C)c1NC(=O)Cn1cc(N)cn1 ZINC000035058563 179041076 /nfs/dbraw/zinc/04/10/76/179041076.db2.gz ZVSCLNHBHUSTTB-UHFFFAOYSA-N 0 0 244.298 1.721 10 0 BDAERN Cc1cc(N)nc(SC(F)(F)F)n1 ZINC000148609876 346350900 /nfs/dbraw/zinc/35/09/00/346350900.db2.gz OBZXAGLLANSAQY-UHFFFAOYSA-N 0 0 209.196 1.979 10 0 BDAERN Clc1ncc(Cl)c(OC2COC2)n1 ZINC000148623766 346363876 /nfs/dbraw/zinc/36/38/76/346363876.db2.gz WXRBFJPTNNFBGT-UHFFFAOYSA-N 0 0 221.043 1.561 10 0 BDAERN CN(C)c1nccc(CNCC(C)(F)F)n1 ZINC000382036425 347090802 /nfs/dbraw/zinc/09/08/02/347090802.db2.gz WBSCVYAUXPYEIZ-UHFFFAOYSA-N 0 0 230.262 1.287 10 0 BDAERN CC(C)(C)OCc1nc(N)nc(=S)[n-]1 ZINC000159149124 346408814 /nfs/dbraw/zinc/40/88/14/346408814.db2.gz ZOKYNCMGNFGFKN-UHFFFAOYSA-N 0 0 214.294 1.058 10 0 BDAERN NS(=O)(=O)c1occc1-c1ccsc1 ZINC000675054874 537977444 /nfs/dbraw/zinc/97/74/44/537977444.db2.gz VEHSJNQRKMDZNR-UHFFFAOYSA-N 0 0 229.282 1.656 10 0 BDAERN CC(C)[C@H](O)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000300215275 346421169 /nfs/dbraw/zinc/42/11/69/346421169.db2.gz VXTLDZGVIWSXLY-GMTAPVOTSA-N 0 0 213.321 1.556 10 0 BDAERN CC1=NN(C)C(=O)C1[C@H]1CCCC(=O)C1 ZINC000675054889 537978164 /nfs/dbraw/zinc/97/81/64/537978164.db2.gz VPSIEJCFOZPBES-QMMMGPOBSA-N 0 0 208.261 1.661 10 0 BDAERN CS(=O)(=O)Nc1cccc2c1CCN2 ZINC000669379413 537979165 /nfs/dbraw/zinc/97/91/65/537979165.db2.gz ZXJUCIXYKADBHB-UHFFFAOYSA-N 0 0 212.274 1.026 10 0 BDAERN O=C(N[C@@H]1CCCC[C@@H]1CO)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300745153 346436272 /nfs/dbraw/zinc/43/62/72/346436272.db2.gz YLJDESQGDOKPCB-UJPOAAIJSA-N 0 0 237.343 1.700 10 0 BDAERN CC1(C)CSC(NN2CCCCC2)=N1 ZINC000148812811 346454122 /nfs/dbraw/zinc/45/41/22/346454122.db2.gz WHEREAZGWPEXMR-UHFFFAOYSA-N 0 0 213.350 1.858 10 0 BDAERN N[C@H](CNC(=O)C1CCCC1)C(F)(F)F ZINC000669379730 537980504 /nfs/dbraw/zinc/98/05/04/537980504.db2.gz AIRUTKIABRCSLI-SSDOTTSWSA-N 0 0 224.226 1.182 10 0 BDAERN Fc1nccnc1Sc1nncs1 ZINC000402800021 346523812 /nfs/dbraw/zinc/52/38/12/346523812.db2.gz OZFOXOXFFNFWIJ-UHFFFAOYSA-N 0 0 214.250 1.618 10 0 BDAERN Cc1cc(Br)cn(C[C@@H](C)O)c1=O ZINC000161454838 346488981 /nfs/dbraw/zinc/48/89/81/346488981.db2.gz PYNNWMJPOSLQAC-SSDOTTSWSA-N 0 0 246.104 1.300 10 0 BDAERN O[C@H](Cc1cn2ccsc2n1)C1CC1 ZINC000148946048 346499170 /nfs/dbraw/zinc/49/91/70/346499170.db2.gz HPVQQUOFJDIJEV-SECBINFHSA-N 0 0 208.286 1.709 10 0 BDAERN Cc1cccc(N(C)C(=O)[C@@H](C)NC(N)=O)c1 ZINC000171416474 179112258 /nfs/dbraw/zinc/11/22/58/179112258.db2.gz BREWDVLOKXFWKJ-SECBINFHSA-N 0 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CCCCCNC(=O)CN1[C@H](C)COC[C@@H]1C ZINC000077657648 535051597 /nfs/dbraw/zinc/05/15/97/535051597.db2.gz STEMKCGIFGLLLI-TXEJJXNPSA-N 0 0 242.363 1.402 10 0 BDAERN C[C@H]([NH3+])c1nc(C2CC2)c(C(=O)[O-])s1 ZINC000164333958 346601298 /nfs/dbraw/zinc/60/12/98/346601298.db2.gz PKIPMKBMSQWXRE-BYPYZUCNSA-N 0 0 212.274 1.738 10 0 BDAERN CC(=O)[C@H](C)NC(=O)[C@@]1(C)CCCS1 ZINC000164688570 346617469 /nfs/dbraw/zinc/61/74/69/346617469.db2.gz SFSPHVOKDXDVAQ-OIBJUYFYSA-N 0 0 215.318 1.366 10 0 BDAERN Cc1cccc(N)c1C(=O)NCc1ccccn1 ZINC000019261700 179119733 /nfs/dbraw/zinc/11/97/33/179119733.db2.gz GZVFUBORUOFHGI-UHFFFAOYSA-N 0 0 241.294 1.902 10 0 BDAERN Cc1cccc(N)c1C(=O)Nc1cn[nH]c1 ZINC000035763441 179119925 /nfs/dbraw/zinc/11/99/25/179119925.db2.gz GPWXNRPPQFZAFZ-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN Cc1cccc(N)c1C(=O)N1CCCC[C@@H]1CO ZINC000036797512 179120052 /nfs/dbraw/zinc/12/00/52/179120052.db2.gz FBAWNOLUKAOSML-LLVKDONJSA-N 0 0 248.326 1.564 10 0 BDAERN NS(=O)(=O)[C@H]1C[C@H]1c1ccc(Cl)s1 ZINC000402822014 346644416 /nfs/dbraw/zinc/64/44/16/346644416.db2.gz HVHCXNUJSRQOKV-NJGYIYPDSA-N 0 0 237.733 1.546 10 0 BDAERN CCOC(=O)c1ncnc2ccsc21 ZINC000585672440 346652062 /nfs/dbraw/zinc/65/20/62/346652062.db2.gz BNWHXQVJCWDUEX-UHFFFAOYSA-N 0 0 208.242 1.868 10 0 BDAERN O=c1[nH]cnc2ccc(OC(F)F)cc21 ZINC000585681264 346653557 /nfs/dbraw/zinc/65/35/57/346653557.db2.gz FLHLPLYYIWDQMN-UHFFFAOYSA-N 0 0 212.155 1.937 10 0 BDAERN N#Cc1cccc([C@H]2CC[C@H](C(=O)NN)CC2)c1 ZINC000165503385 346653625 /nfs/dbraw/zinc/65/36/25/346653625.db2.gz HDCVFLCTYHJPCU-TXEJJXNPSA-N 0 0 243.310 1.822 10 0 BDAERN CC(C)(C)n1c(=O)cc(C2CC2)[nH]c1=O ZINC000108319829 346668473 /nfs/dbraw/zinc/66/84/73/346668473.db2.gz JTFFBGKTXVJNKW-UHFFFAOYSA-N 0 0 208.261 1.169 10 0 BDAERN CCCCOC[C@H](O)Cn1ccnc1C ZINC000005728009 346626931 /nfs/dbraw/zinc/62/69/31/346626931.db2.gz PZAHYZLSKYNENE-LLVKDONJSA-N 0 0 212.293 1.369 10 0 BDAERN COc1cccc(NN=C(C#N)C#N)c1 ZINC000005918630 346633149 /nfs/dbraw/zinc/63/31/49/346633149.db2.gz FQOMUIUFPHDVGP-UHFFFAOYSA-N 0 0 200.201 1.510 10 0 BDAERN COC(=O)C(=O)[C@H](Br)C(C)C ZINC000167633862 346713234 /nfs/dbraw/zinc/71/32/34/346713234.db2.gz GRONMJQFTUFGNG-RXMQYKEDSA-N 0 0 223.066 1.148 10 0 BDAERN Cc1cccc(N[C@H]2COC[C@@H]2O)c1C ZINC000037882231 179157870 /nfs/dbraw/zinc/15/78/70/179157870.db2.gz IERQVETVMISXGW-RYUDHWBXSA-N 0 0 207.273 1.475 10 0 BDAERN Cc1cnc(Cl)nc1NCC1(CO)CC1 ZINC000168898116 346747283 /nfs/dbraw/zinc/74/72/83/346747283.db2.gz VBMBVXGSAAKQTO-UHFFFAOYSA-N 0 0 227.695 1.623 10 0 BDAERN Cc1cccc(OCC(=O)NCc2cn[nH]c2)c1 ZINC000037983198 179163704 /nfs/dbraw/zinc/16/37/04/179163704.db2.gz RSIMYXHZZXSJNY-UHFFFAOYSA-N 0 0 245.282 1.413 10 0 BDAERN Cc1nnc(COc2cccc(C)c2N)n1C ZINC000035696514 179173424 /nfs/dbraw/zinc/17/34/24/179173424.db2.gz IUUBINLBYSHXJX-UHFFFAOYSA-N 0 0 232.287 1.593 10 0 BDAERN Cc1cccc(O[C@H]2CCS(=O)(=O)C2)c1N ZINC000038084381 179175653 /nfs/dbraw/zinc/17/56/53/179175653.db2.gz SJTVNPRKYXOLCG-VIFPVBQESA-N 0 0 241.312 1.143 10 0 BDAERN COc1ccc2c(c1)C(=O)[C@@H](NC(C)=O)CC2 ZINC000039647502 347193598 /nfs/dbraw/zinc/19/35/98/347193598.db2.gz ROYBTGIGSTVEAD-LBPRGKRZSA-N 0 0 233.267 1.329 10 0 BDAERN O=C1c2ccccc2N(CC2CC2)C2=NCCN21 ZINC000038892428 347170467 /nfs/dbraw/zinc/17/04/67/347170467.db2.gz APSPNROXGQIWKS-UHFFFAOYSA-N 0 0 241.294 1.728 10 0 BDAERN C[C@H](CCCCO)N1C(=O)c2ccccc2C1=O ZINC000039284932 347188241 /nfs/dbraw/zinc/18/82/41/347188241.db2.gz MSQDRPMHCADQEE-SNVBAGLBSA-N 0 0 247.294 1.834 10 0 BDAERN CCOc1ccc([C@@]23C[C@@H]2CN(C=O)C3)cc1 ZINC000039274017 347188555 /nfs/dbraw/zinc/18/85/55/347188555.db2.gz DRPCHSAQLGUNEZ-OCCSQVGLSA-N 0 0 231.295 1.815 10 0 BDAERN COC(=O)CCC(Cl)(Cl)C(=O)OC ZINC000039250357 347188596 /nfs/dbraw/zinc/18/85/96/347188596.db2.gz KPWJUTXFMPFZSI-UHFFFAOYSA-N 0 0 229.059 1.287 10 0 BDAERN COc1ccc(OC)c2c1CC[C@H](NC(C)=O)C2 ZINC000039310995 347189090 /nfs/dbraw/zinc/18/90/90/347189090.db2.gz SLSNDDGVSWOKQW-JTQLQIEISA-N 0 0 249.310 1.697 10 0 BDAERN COCC1=CCN(C(=O)[C@H]2CC[C@H](C)O2)CC1 ZINC000186155354 347227294 /nfs/dbraw/zinc/22/72/94/347227294.db2.gz SVRILDPXUREYSP-CMPLNLGQSA-N 0 0 239.315 1.359 10 0 BDAERN CC(C)CC(=O)Nc1cnn2c1NCCC2 ZINC000669380423 537989126 /nfs/dbraw/zinc/98/91/26/537989126.db2.gz YTAIZBWLHGPRFR-UHFFFAOYSA-N 0 0 222.292 1.683 10 0 BDAERN CCOc1cc(N)c([N+](=O)[O-])c(CC#N)c1 ZINC000390407463 347343519 /nfs/dbraw/zinc/34/35/19/347343519.db2.gz CLIZGSHHHBGUKL-UHFFFAOYSA-N 0 0 221.216 1.642 10 0 BDAERN CO[C@@H]([C@@H](C)NC(=O)OC(C)C)C1CC1 ZINC000388352812 347349586 /nfs/dbraw/zinc/34/95/86/347349586.db2.gz PBVDQTLECAPKGY-SCZZXKLOSA-N 0 0 215.293 1.935 10 0 BDAERN Cc1cccc2c([C@H]([NH3+])CC(=O)[O-])c[nH]c21 ZINC000044220217 179213271 /nfs/dbraw/zinc/21/32/71/179213271.db2.gz WDMQUSGMZHZSLA-SNVBAGLBSA-N 0 0 218.256 1.951 10 0 BDAERN C[C@@H]1CC(=O)Nc2cc(Cl)cnc2N1 ZINC000149558657 347318587 /nfs/dbraw/zinc/31/85/87/347318587.db2.gz WYGBESPZVMUVAV-RXMQYKEDSA-N 0 0 211.652 1.878 10 0 BDAERN c1ccc2c(c1)nnn2Oc1ccncn1 ZINC000147096353 347392125 /nfs/dbraw/zinc/39/21/25/347392125.db2.gz LZVUPEDZQMHZDW-UHFFFAOYSA-N 0 0 213.200 1.063 10 0 BDAERN C[C@H](C[N@@H+]1CC[C@H]2CCCC[C@H]21)C(=O)[O-] ZINC000251049028 362835075 /nfs/dbraw/zinc/83/50/75/362835075.db2.gz AAKZZBQSSYOECG-GMTAPVOTSA-N 0 0 211.305 1.972 10 0 BDAERN N[C@@H](c1ncon1)c1cccc(Cl)c1 ZINC000036761940 347451310 /nfs/dbraw/zinc/45/13/10/347451310.db2.gz LQXDYWAUJCVHGZ-MRVPVSSYSA-N 0 0 209.636 1.771 10 0 BDAERN N[C@H](c1ncon1)c1ccccc1Cl ZINC000036762159 347451384 /nfs/dbraw/zinc/45/13/84/347451384.db2.gz BHYVMBYJIRIJRP-QMMMGPOBSA-N 0 0 209.636 1.771 10 0 BDAERN Cc1ccccc1-c1nc(C)c(CCO)c(=O)[nH]1 ZINC000058056973 179238519 /nfs/dbraw/zinc/23/85/19/179238519.db2.gz FCGZJHGTIDHYBN-UHFFFAOYSA-N 0 0 244.294 1.589 10 0 BDAERN Cc1cccc2oc([C@H](N)CCO)nc21 ZINC000040710824 179233320 /nfs/dbraw/zinc/23/33/20/179233320.db2.gz ZMVCRYDBULNQJA-MRVPVSSYSA-N 0 0 206.245 1.518 10 0 BDAERN Cc1ccccc1-c1cc2c(=NN)[nH]ccn2n1 ZINC000070459119 179235248 /nfs/dbraw/zinc/23/52/48/179235248.db2.gz HZALVKBMAUTKOV-UHFFFAOYSA-N 0 0 239.282 1.990 10 0 BDAERN CC(=O)c1ccc(-n2nccn2)c(N)c1 ZINC000616568489 347447246 /nfs/dbraw/zinc/44/72/46/347447246.db2.gz BHHOYNAOGHEYFP-UHFFFAOYSA-N 0 0 202.217 1.052 10 0 BDAERN CCN[C@](C)(COC)c1cn(C(C)(C)C)nn1 ZINC000616568556 347447621 /nfs/dbraw/zinc/44/76/21/347447621.db2.gz CHTFZYPRZCRPSM-GFCCVEGCSA-N 0 0 240.351 1.504 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)NC1CCCC1 ZINC000304063460 535062308 /nfs/dbraw/zinc/06/23/08/535062308.db2.gz RRUNJCWYXJQRJH-JTQLQIEISA-N 0 0 228.336 1.635 10 0 BDAERN CC(C)CN(C(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000110351928 347467729 /nfs/dbraw/zinc/46/77/29/347467729.db2.gz JPBDYKPVFSXXAP-JTQLQIEISA-N 0 0 226.320 1.016 10 0 BDAERN Cc1ccccc1C(=O)NCc1nnc(N)s1 ZINC000020205820 179251291 /nfs/dbraw/zinc/25/12/91/179251291.db2.gz AUPWBSLCEHHSOZ-UHFFFAOYSA-N 0 0 248.311 1.359 10 0 BDAERN C[C@H]1CN(c2cc(F)ncn2)C[C@H](C)O1 ZINC000149948222 347573959 /nfs/dbraw/zinc/57/39/59/347573959.db2.gz YXQLXLGVIJLEMC-YUMQZZPRSA-N 0 0 211.240 1.229 10 0 BDAERN CCc1nc(C)cc(N2CC[C@@H](CCO)C2)n1 ZINC000302502949 347575983 /nfs/dbraw/zinc/57/59/83/347575983.db2.gz LOENVGGZQSPUEB-NSHDSACASA-N 0 0 235.331 1.556 10 0 BDAERN Cc1ccccc1CC(=O)N1CC[C@H](CCO)C1 ZINC000123018042 179257490 /nfs/dbraw/zinc/25/74/90/179257490.db2.gz KNNYBDUZRBPUCA-CYBMUJFWSA-N 0 0 247.338 1.768 10 0 BDAERN Fc1cc(OC[C@@H]2CCCCO2)ncn1 ZINC000149882083 347549079 /nfs/dbraw/zinc/54/90/79/347549079.db2.gz YVXYEVHTCJCBPY-QMMMGPOBSA-N 0 0 212.224 1.564 10 0 BDAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CCCSC ZINC000591654638 347687027 /nfs/dbraw/zinc/68/70/27/347687027.db2.gz FUZHTZMLMUUSMH-NSHDSACASA-N 0 0 247.360 1.305 10 0 BDAERN Cc1ccccc1CN1C[C@H](CO)CC1=O ZINC000011893229 179275675 /nfs/dbraw/zinc/27/56/75/179275675.db2.gz YHVWOUHFNHXHSF-LLVKDONJSA-N 0 0 219.284 1.336 10 0 BDAERN CC(C)CC[C@@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616569442 347699151 /nfs/dbraw/zinc/69/91/51/347699151.db2.gz ULDHSYWMQXSQHU-SSDOTTSWSA-N 0 0 212.249 1.809 10 0 BDAERN Cc1cc2c(ccn(CCCO)c2=O)o1 ZINC000115630462 347762158 /nfs/dbraw/zinc/76/21/58/347762158.db2.gz ZTCGCYNWGFMHOU-UHFFFAOYSA-N 0 0 207.229 1.285 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)COCc1ccccc1 ZINC000075531263 347777939 /nfs/dbraw/zinc/77/79/39/347777939.db2.gz QWCWRARYAHMVMF-PWSUYJOCSA-N 0 0 219.284 1.728 10 0 BDAERN O=C1CCCC(=O)N1Cc1nnsc1Cl ZINC000036820329 347823567 /nfs/dbraw/zinc/82/35/67/347823567.db2.gz BWYRVXIIEJBYLO-UHFFFAOYSA-N 0 0 245.691 1.231 10 0 BDAERN Cc1ccccc1C[C@]1(C(=O)[O-])CCC[NH2+]C1 ZINC000041260703 179291851 /nfs/dbraw/zinc/29/18/51/179291851.db2.gz XYEGRFQTRMUIOT-CQSZACIVSA-N 0 0 233.311 1.992 10 0 BDAERN CC(C)n1c(CO)nnc1C(F)(F)F ZINC000227933406 347832894 /nfs/dbraw/zinc/83/28/94/347832894.db2.gz AMHLUYSCMYZRKW-UHFFFAOYSA-N 0 0 209.171 1.370 10 0 BDAERN CCOC(=O)[C@H]1C[C@H]1[C@H]1COC(C)(C)O1 ZINC000669381067 537993652 /nfs/dbraw/zinc/99/36/52/537993652.db2.gz XFDDVVXESCSRMJ-HRDYMLBCSA-N 0 0 214.261 1.337 10 0 BDAERN Cc1ccccc1[C@@H](C)NC(=O)[C@@H](C)NC(N)=O ZINC000042162397 179319079 /nfs/dbraw/zinc/31/90/79/179319079.db2.gz JESYXOPGRHVVAC-NXEZZACHSA-N 0 0 249.314 1.229 10 0 BDAERN C[C@@H](C(=O)N(C)C)[C@@H](O)C1CCCCC1 ZINC000196638413 347967424 /nfs/dbraw/zinc/96/74/24/347967424.db2.gz FFLXGTSHTCTHAN-MWLCHTKSSA-N 0 0 213.321 1.652 10 0 BDAERN CCOC(=O)N1CC[C@@H](c2cocn2)C1 ZINC000616613630 349978329 /nfs/dbraw/zinc/97/83/29/349978329.db2.gz ZXFZHLRTYCGMQZ-MRVPVSSYSA-N 0 0 210.233 1.620 10 0 BDAERN Cc1ccccc1[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000082162781 179348151 /nfs/dbraw/zinc/34/81/51/179348151.db2.gz OOXSWCSISQGAPZ-MNOVXSKESA-N 0 0 219.284 1.773 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@@]12CCC[C@@H]2OC ZINC000669382185 537997114 /nfs/dbraw/zinc/99/71/14/537997114.db2.gz BGHQQAXSYWUGSN-ZQARSLAVSA-N 0 0 220.652 1.062 10 0 BDAERN Cc1ccccc1[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1 ZINC000034481222 179346852 /nfs/dbraw/zinc/34/68/52/179346852.db2.gz OJKITGSGSBDDCJ-MNOVXSKESA-N 0 0 205.257 1.873 10 0 BDAERN Cc1ccccc1[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 ZINC000039039595 179346885 /nfs/dbraw/zinc/34/68/85/179346885.db2.gz OJKITGSGSBDDCJ-GHMZBOCLSA-N 0 0 205.257 1.873 10 0 BDAERN Cc1ccccc1[C@]1(C)OC[C@@H](CO)O1 ZINC000002037890 179350755 /nfs/dbraw/zinc/35/07/55/179350755.db2.gz RRJZBWCMQLDFRF-ZYHUDNBSSA-N 0 0 208.257 1.575 10 0 BDAERN OC[C@@H](O)CSCCCC1CCC1 ZINC000594890907 348124589 /nfs/dbraw/zinc/12/45/89/348124589.db2.gz QZZYPTOTZQKLIC-SNVBAGLBSA-N 0 0 204.335 1.653 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]1(C)C[C@@H]1CCCO1 ZINC000669382452 537998706 /nfs/dbraw/zinc/99/87/06/537998706.db2.gz AYHPOMCHCQXQLE-MVWJERBFSA-N 0 0 228.288 1.666 10 0 BDAERN Cc1cccnc1/C=C/C(=O)N[C@@H]1C[C@@H]1C ZINC000183521065 179360113 /nfs/dbraw/zinc/36/01/13/179360113.db2.gz XTAXCWIUUXYGQR-SKNSLPIRSA-N 0 0 216.284 1.928 10 0 BDAERN CC(C)[C@H](C)NC(=O)CN1[C@H](C)COC[C@H]1C ZINC000120868383 187387067 /nfs/dbraw/zinc/38/70/67/187387067.db2.gz YMOWDULMEKQGSZ-UTUOFQBUSA-N 0 0 242.363 1.256 10 0 BDAERN Cc1cccnc1-c1noc(C[C@H](O)C(C)C)n1 ZINC000109492084 179358719 /nfs/dbraw/zinc/35/87/19/179358719.db2.gz JROGQTKXSUXMTK-JTQLQIEISA-N 0 0 247.298 1.999 10 0 BDAERN CC[C@@]1(COC)O[C@]1(CC(C)C)C(=O)OC ZINC000669382379 538000044 /nfs/dbraw/zinc/00/00/44/538000044.db2.gz AHWMZUYCJRSSJL-NWDGAFQWSA-N 0 0 230.304 1.770 10 0 BDAERN COC(=O)c1ccc(O)c(C(F)(F)F)c1O ZINC000222349439 348213120 /nfs/dbraw/zinc/21/31/20/348213120.db2.gz ZJOKGSHYKPCCQR-UHFFFAOYSA-N 0 0 236.145 1.903 10 0 BDAERN COc1cc(-c2ncnn2C)ccc1N ZINC000223650668 348239078 /nfs/dbraw/zinc/23/90/78/348239078.db2.gz JOFCOFNCNPYWJD-UHFFFAOYSA-N 0 0 204.233 1.073 10 0 BDAERN Cc1nc(N[C@H](C)CO)ncc1Br ZINC000223773899 348242919 /nfs/dbraw/zinc/24/29/19/348242919.db2.gz VPTOVQBZCLZYOK-RXMQYKEDSA-N 0 0 246.108 1.340 10 0 BDAERN Cc1cc(-c2cnn(C)c2)ccc1NC=O ZINC000223712987 348243050 /nfs/dbraw/zinc/24/30/50/348243050.db2.gz QBYDKSDLHCXEJX-UHFFFAOYSA-N 0 0 215.256 1.964 10 0 BDAERN Cc1cc(C)c(N2CCOCC2=O)cc1O ZINC000725245067 538000192 /nfs/dbraw/zinc/00/01/92/538000192.db2.gz FITNIEOSDSJSHI-UHFFFAOYSA-N 0 0 221.256 1.372 10 0 BDAERN COc1cc(Cl)ccc1N1CCOCC1=O ZINC000725245076 538000256 /nfs/dbraw/zinc/00/02/56/538000256.db2.gz FTNMXVAWMNXXIO-UHFFFAOYSA-N 0 0 241.674 1.712 10 0 BDAERN Cc1cccnc1CNC(=O)N[C@H]1C[C@@H]1C ZINC000105289375 179380755 /nfs/dbraw/zinc/38/07/55/179380755.db2.gz HTXKHFBJNSAPSL-UWVGGRQHSA-N 0 0 219.288 1.598 10 0 BDAERN CC[C@@]1(C(=O)OC)O[C@]1(COC)C(C)C ZINC000669382377 538000384 /nfs/dbraw/zinc/00/03/84/538000384.db2.gz HCZXJVYFQAERDS-WDEREUQCSA-N 0 0 216.277 1.380 10 0 BDAERN Cc1cccnc1CNC(=O)c1cccnc1N ZINC000104154633 179382022 /nfs/dbraw/zinc/38/20/22/179382022.db2.gz PFRXYJDUUNLBRF-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN CC(C)(C)OC(=O)c1ccnc(CO)c1 ZINC000725245001 538001217 /nfs/dbraw/zinc/00/12/17/538001217.db2.gz CVFAYQJRUHKQHK-UHFFFAOYSA-N 0 0 209.245 1.529 10 0 BDAERN Cc1cc(N)n(-c2nncc3ccccc32)n1 ZINC000033942149 187392946 /nfs/dbraw/zinc/39/29/46/187392946.db2.gz 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CCC[C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])CC[N@@H+]2C1 ZINC000725254043 538043002 /nfs/dbraw/zinc/04/30/02/538043002.db2.gz CGJMDLLMUFOTDC-OUAUKWLOSA-N 0 0 211.305 1.972 10 0 BDAERN CC(C)(C)N1c2ccccc2NC[C@H]1C(N)=O ZINC000616584989 349364710 /nfs/dbraw/zinc/36/47/10/349364710.db2.gz OELSVIRUNGVQBE-NSHDSACASA-N 0 0 233.315 1.571 10 0 BDAERN Cc1ncc(CNCc2ccccn2)o1 ZINC000397912405 362947239 /nfs/dbraw/zinc/94/72/39/362947239.db2.gz ILNAZGJUYLMPMO-UHFFFAOYSA-N 0 0 203.245 1.668 10 0 BDAERN Cc1nc(C)c(F)c(N[C@H]2CCOC2)n1 ZINC000336737589 179916205 /nfs/dbraw/zinc/91/62/05/179916205.db2.gz QIINDVUOQVTRLB-QMMMGPOBSA-N 0 0 211.240 1.433 10 0 BDAERN C[C@H]1CC[C@H](C(=O)NCC(=O)C(C)(C)C)O1 ZINC000088141411 191000654 /nfs/dbraw/zinc/00/06/54/191000654.db2.gz ZCUAMFMDKYRKKD-DTWKUNHWSA-N 0 0 227.304 1.285 10 0 BDAERN CSCCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000603921960 350053874 /nfs/dbraw/zinc/05/38/74/350053874.db2.gz ZAOMMMAUGFAAEK-BDAKNGLRSA-N 0 0 217.334 1.159 10 0 BDAERN CCCn1nc(C(=O)OC)c(C2CC2)c1N ZINC000725254634 538048625 /nfs/dbraw/zinc/04/86/25/538048625.db2.gz IUGUFCLUSHHUTN-UHFFFAOYSA-N 0 0 223.276 1.539 10 0 BDAERN Cc1[nH]c(=S)sc1CC(N)=S ZINC000083344267 180028258 /nfs/dbraw/zinc/02/82/58/180028258.db2.gz MZCNAUHTIZDMQV-UHFFFAOYSA-N 0 0 204.345 1.569 10 0 BDAERN O=Cc1ccc(N2CC[C@H](CO)C2)s1 ZINC000159387924 350089323 /nfs/dbraw/zinc/08/93/23/350089323.db2.gz TWJBHMCCMJIZEB-QMMMGPOBSA-N 0 0 211.286 1.379 10 0 BDAERN Cc1nc(NCCC(C)C)[nH]c(=O)c1CCO ZINC000057330945 180018179 /nfs/dbraw/zinc/01/81/79/180018179.db2.gz IYYCSGOVYDNURP-UHFFFAOYSA-N 0 0 239.319 1.071 10 0 BDAERN COC[C@H](C)C(=O)N[C@H](C)CSC ZINC000131916388 191018171 /nfs/dbraw/zinc/01/81/71/191018171.db2.gz OWHIRIYSWGBMOW-JGVFFNPUSA-N 0 0 205.323 1.137 10 0 BDAERN Cc1nnc(Cl)n1CCN1CCSCC1 ZINC000230946763 350097133 /nfs/dbraw/zinc/09/71/33/350097133.db2.gz SOBBAKSEIITJIA-UHFFFAOYSA-N 0 0 246.767 1.289 10 0 BDAERN Cc1nc([C@@H](C)NCC(=O)N(C)C)cs1 ZINC000036915577 180036279 /nfs/dbraw/zinc/03/62/79/180036279.db2.gz SKZGJOKSKUWFNP-SSDOTTSWSA-N 0 0 227.333 1.190 10 0 BDAERN Cc1nc([C@@]2(N)CCCc3ccccc32)no1 ZINC000036762422 180047240 /nfs/dbraw/zinc/04/72/40/180047240.db2.gz CFUUENXZFCAHLN-CYBMUJFWSA-N 0 0 229.283 1.917 10 0 BDAERN Cc1nc([C@H]2CN(CC3CCC3)CCO2)n[nH]1 ZINC000408233681 180058031 /nfs/dbraw/zinc/05/80/31/180058031.db2.gz WQVVKELWVRKHIN-LLVKDONJSA-N 0 0 236.319 1.287 10 0 BDAERN Cc1nc([C@]2(N)CCOc3ccccc32)no1 ZINC000036762315 180058812 /nfs/dbraw/zinc/05/88/12/180058812.db2.gz QTLKMUYRNABRRP-LBPRGKRZSA-N 0 0 231.255 1.363 10 0 BDAERN Nc1ncc([C@@H](O)c2ccccc2)s1 ZINC000159427595 350137426 /nfs/dbraw/zinc/13/74/26/350137426.db2.gz VKDKUJRPIZNAIL-VIFPVBQESA-N 0 0 206.270 1.807 10 0 BDAERN Cc1nc2ccc(Br)cn2c1CO ZINC000031920677 180088820 /nfs/dbraw/zinc/08/88/20/180088820.db2.gz ZOGVQNIYXLZEAK-UHFFFAOYSA-N 0 0 241.088 1.898 10 0 BDAERN Cc1cc(C)c([C@H](C)S(N)(=O)=O)c(C)c1 ZINC000050350378 538056319 /nfs/dbraw/zinc/05/63/19/538056319.db2.gz SGJIZKLQOOWLMQ-JTQLQIEISA-N 0 0 227.329 1.961 10 0 BDAERN C[S@](=O)CC(=O)CCCc1ccccc1 ZINC000725255748 538053438 /nfs/dbraw/zinc/05/34/38/538053438.db2.gz LEQSBHGGJPXGKD-HNNXBMFYSA-N 0 0 224.325 1.957 10 0 BDAERN Cc1nc2c3cc(F)ccc3[nH]c2c(=O)n1C ZINC000003158916 180068543 /nfs/dbraw/zinc/06/85/43/180068543.db2.gz KDFKTJGVZWDBII-UHFFFAOYSA-N 0 0 231.230 1.862 10 0 BDAERN Nc1nn(-c2cccnc2)nc1C1CCCC1 ZINC000725256228 538057056 /nfs/dbraw/zinc/05/70/56/538057056.db2.gz XTNZSYMEWHRQIB-UHFFFAOYSA-N 0 0 229.287 1.902 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)C=C1CCC1 ZINC000119402629 180110335 /nfs/dbraw/zinc/11/03/35/180110335.db2.gz YARZDHXWONXUKJ-LLVKDONJSA-N 0 0 246.314 1.648 10 0 BDAERN CS[C@H](C)CNC(=O)N[C@H]1CCO[C@@H]1C ZINC000133242617 191038536 /nfs/dbraw/zinc/03/85/36/191038536.db2.gz DEZIRGOWJJOEIP-HLTSFMKQSA-N 0 0 232.349 1.215 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1CC1(C)C ZINC000119697385 180111674 /nfs/dbraw/zinc/11/16/74/180111674.db2.gz OMFXVXITZOVJAL-ZJUUUORDSA-N 0 0 248.330 1.584 10 0 BDAERN Cc1nc2cccc(C(=O)[O-])c2n1CC[NH+](C)C ZINC000075972826 180100362 /nfs/dbraw/zinc/10/03/62/180100362.db2.gz NQWLLWWAHLTIRR-UHFFFAOYSA-N 0 0 247.298 1.605 10 0 BDAERN CO[C@@H](C)C(=O)[C@@H](C)C(=O)C(F)(F)F ZINC000725257318 538062673 /nfs/dbraw/zinc/06/26/73/538062673.db2.gz OAMWXOMSYDVLOL-UHNVWZDZSA-N 0 0 212.167 1.358 10 0 BDAERN Cc1ncc(C(=O)N[C@H](C)[C@@H]2CCCO2)c(C)n1 ZINC000182875201 180133749 /nfs/dbraw/zinc/13/37/49/180133749.db2.gz RQROGYOHYCLWCO-SKDRFNHKSA-N 0 0 249.314 1.391 10 0 BDAERN Cc1noc2nc(-c3ccnn3C)cc(N)c12 ZINC000725257756 538067374 /nfs/dbraw/zinc/06/73/74/538067374.db2.gz VUWLKPZKGDLVME-UHFFFAOYSA-N 0 0 229.243 1.514 10 0 BDAERN CC(C)/C=C1/NC(=O)[C@H](CC(C)C)NC1=O ZINC000221066351 350194929 /nfs/dbraw/zinc/19/49/29/350194929.db2.gz JDCVNTDLLZSXPE-CYNRKNSPSA-N 0 0 224.304 1.187 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000038094804 180164001 /nfs/dbraw/zinc/16/40/01/180164001.db2.gz SQFIVKZANVQIPT-IUCAKERBSA-N 0 0 249.314 1.222 10 0 BDAERN Cc1ncc(NC(=O)[C@@H]2CC[C@@H](C)O2)cn1 ZINC000357215027 180168591 /nfs/dbraw/zinc/16/85/91/180168591.db2.gz KHCJEOXGIZJJTP-XCBNKYQSSA-N 0 0 221.260 1.291 10 0 BDAERN Cc1nccc(CNc2ccc(=O)n(C)c2)n1 ZINC000054790756 180192601 /nfs/dbraw/zinc/19/26/01/180192601.db2.gz QEPXHRAPWCFOKA-UHFFFAOYSA-N 0 0 230.271 1.096 10 0 BDAERN Cc1nccc(NCC[C@@H]2CCCO2)n1 ZINC000054936050 180197951 /nfs/dbraw/zinc/19/79/51/180197951.db2.gz SGDGYXCEQNFQEL-JTQLQIEISA-N 0 0 207.277 1.766 10 0 BDAERN Cc1nccc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000078666019 180203696 /nfs/dbraw/zinc/20/36/96/180203696.db2.gz LTQAAKVFULFHRJ-WDEREUQCSA-N 0 0 221.304 1.748 10 0 BDAERN O=S(=O)(CCO)c1cc(F)cc(Cl)c1 ZINC000604941658 350209903 /nfs/dbraw/zinc/20/99/03/350209903.db2.gz ZWCYGPBVJIJNAI-UHFFFAOYSA-N 0 0 238.667 1.245 10 0 BDAERN Cc1nccn1-c1nc2ccccn2c1C=O ZINC000035433379 180229769 /nfs/dbraw/zinc/22/97/69/180229769.db2.gz WLGSQRMWDDHQAF-UHFFFAOYSA-N 0 0 226.239 1.641 10 0 BDAERN C[C@@H](NC(=O)c1cc[nH]c1)[C@H]1CCCO1 ZINC000068276247 350224096 /nfs/dbraw/zinc/22/40/96/350224096.db2.gz FBGUCSXKYWIEDL-PSASIEDQSA-N 0 0 208.261 1.312 10 0 BDAERN CN1CCc2nc(Cl)cc(CO)c2C1 ZINC000725259734 538080999 /nfs/dbraw/zinc/08/09/99/538080999.db2.gz IMYJQXGUFFIIMP-UHFFFAOYSA-N 0 0 212.680 1.215 10 0 BDAERN C[C@H]1Oc2cc(C[NH3+])ccc2C[C@@H]1C(=O)[O-] ZINC000725259001 538078579 /nfs/dbraw/zinc/07/85/79/538078579.db2.gz BEJAPCJEUOIJKC-XCBNKYQSSA-N 0 0 221.256 1.170 10 0 BDAERN C[C@H]1Oc2cc(C[NH3+])ccc2C[C@H]1C(=O)[O-] ZINC000725258998 538078672 /nfs/dbraw/zinc/07/86/72/538078672.db2.gz BEJAPCJEUOIJKC-GMSGAONNSA-N 0 0 221.256 1.170 10 0 BDAERN CC[C@H]1Oc2cc(C[NH3+])ccc2C[C@H]1C(=O)[O-] ZINC000725260595 538084161 /nfs/dbraw/zinc/08/41/61/538084161.db2.gz UDZVOYFUZQCNAN-GHMZBOCLSA-N 0 0 235.283 1.560 10 0 BDAERN Cc1nccn1CCOc1ccc(N)cc1F ZINC000049329269 180262485 /nfs/dbraw/zinc/26/24/85/180262485.db2.gz WWGLCURHBPLDMH-UHFFFAOYSA-N 0 0 235.262 1.992 10 0 BDAERN CC[C@@H]1Oc2ccc(C[NH3+])cc2C[C@@H]1C(=O)[O-] ZINC000725260452 538082129 /nfs/dbraw/zinc/08/21/29/538082129.db2.gz RIHAWCCECZDQOM-QWRGUYRKSA-N 0 0 235.283 1.560 10 0 BDAERN Cc1nccn1Cc1ccc(F)cc1N ZINC000082864596 180269575 /nfs/dbraw/zinc/26/95/75/180269575.db2.gz XDVBCKPQGHPHOV-UHFFFAOYSA-N 0 0 205.236 1.961 10 0 BDAERN CCOC(=O)c1noc([C@H]2OCC[C@H]2C)n1 ZINC000124977747 538083214 /nfs/dbraw/zinc/08/32/14/538083214.db2.gz FPVPLBJIZYGNAP-RQJHMYQMSA-N 0 0 226.232 1.344 10 0 BDAERN CCn1cc2c(n1)CN[C@H]2C(=O)OC(C)(C)C ZINC000725260682 538083216 /nfs/dbraw/zinc/08/32/16/538083216.db2.gz YBNZFMUTIKVXKD-SNVBAGLBSA-N 0 0 237.303 1.389 10 0 BDAERN CCOC(=O)c1noc([C@@H]2OCC[C@H]2C)n1 ZINC000124977990 538083233 /nfs/dbraw/zinc/08/32/33/538083233.db2.gz FPVPLBJIZYGNAP-RNFRBKRXSA-N 0 0 226.232 1.344 10 0 BDAERN CN(CC(F)(F)F)c1ccc(N)cn1 ZINC000037663979 350286259 /nfs/dbraw/zinc/28/62/59/350286259.db2.gz ZWOKULKAIAAMGQ-UHFFFAOYSA-N 0 0 205.183 1.662 10 0 BDAERN Cc1ncn(C[C@@H](O)c2cccc(N)c2)c1C ZINC000051925989 180288364 /nfs/dbraw/zinc/28/83/64/180288364.db2.gz OKXXMJYLEUMFTA-CYBMUJFWSA-N 0 0 231.299 1.816 10 0 BDAERN Cc1ncn2cc(-c3ccccc3)[nH]c(=O)c12 ZINC000089195596 180289238 /nfs/dbraw/zinc/28/92/38/180289238.db2.gz ILUQPLMBVCZYTL-UHFFFAOYSA-N 0 0 225.251 1.998 10 0 BDAERN Cc1ncnc2c1CC(=O)N2Cc1cccnc1 ZINC000065289149 180291465 /nfs/dbraw/zinc/29/14/65/180291465.db2.gz QXMYYCGZUYQTCV-UHFFFAOYSA-N 0 0 240.266 1.269 10 0 BDAERN CNC(=O)c1ccc(F)c(Br)c1N ZINC000222209853 350361549 /nfs/dbraw/zinc/36/15/49/350361549.db2.gz FPDKQWRHPZGNKH-UHFFFAOYSA-N 0 0 247.067 1.530 10 0 BDAERN Cc1ncsc1C(=O)Nc1ccc(N)nc1 ZINC000061680372 180307592 /nfs/dbraw/zinc/30/75/92/180307592.db2.gz DPXPQYFLPZHXAZ-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN Cc1nn(C)c(C)c1CC(=O)N[C@H]1C[C@@H]1C ZINC000075519620 180335777 /nfs/dbraw/zinc/33/57/77/180335777.db2.gz FVOPZSXVFYDRRN-CPCISQLKSA-N 0 0 221.304 1.104 10 0 BDAERN O=c1ccc(N2CCC(C(F)(F)F)CC2)n[nH]1 ZINC000078558594 350403230 /nfs/dbraw/zinc/40/32/30/350403230.db2.gz AZXONBDTFHCHSX-UHFFFAOYSA-N 0 0 247.220 1.549 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](O)C(F)(F)F ZINC000043367980 180349636 /nfs/dbraw/zinc/34/96/36/180349636.db2.gz VRIONNHWZSTHSG-ZETCQYMHSA-N 0 0 208.183 1.633 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)C(F)(F)F ZINC000039055420 180353720 /nfs/dbraw/zinc/35/37/20/180353720.db2.gz KYNMGUACTJMEAC-UHFFFAOYSA-N 0 0 207.155 1.056 10 0 BDAERN Cc1nn(C)c(N2CCC[C@H](C)[C@@H]2C)c1N ZINC000050564120 180354584 /nfs/dbraw/zinc/35/45/84/180354584.db2.gz MSIZNAFYHPZHRL-WPRPVWTQSA-N 0 0 222.336 1.936 10 0 BDAERN Cc1nn(C)c(N2CCC[C@@H](C)[C@@H]2C)c1N ZINC000050564121 180355355 /nfs/dbraw/zinc/35/53/55/180355355.db2.gz MSIZNAFYHPZHRL-SCZZXKLOSA-N 0 0 222.336 1.936 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)Cn2ccnc2)c1N ZINC000049234796 180357947 /nfs/dbraw/zinc/35/79/47/180357947.db2.gz BIZYLSYNPQAQDW-QMMMGPOBSA-N 0 0 234.307 1.008 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)[C@@H]2CCCO2)c1N ZINC000036749415 180358187 /nfs/dbraw/zinc/35/81/87/180358187.db2.gz AXQVJGZZQDMDKB-CBAPKCEASA-N 0 0 224.308 1.290 10 0 BDAERN Cc1nn(C)c(C)c1CCC(=O)N[C@H]1C[C@H]1C ZINC000075522938 180336902 /nfs/dbraw/zinc/33/69/02/180336902.db2.gz SKJXYIJXGGMHBG-PELKAZGASA-N 0 0 235.331 1.494 10 0 BDAERN Cc1nn(C)c(Oc2cccnc2)c1C=O ZINC000034962982 180361788 /nfs/dbraw/zinc/36/17/88/180361788.db2.gz YNZXJLYNLGQWDV-UHFFFAOYSA-N 0 0 217.228 1.728 10 0 BDAERN C[C@H]1CC[C@]2(C1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226596314 350441788 /nfs/dbraw/zinc/44/17/88/350441788.db2.gz WWBHYLGJEKASPB-OOZYFLPDSA-N 0 0 201.291 1.292 10 0 BDAERN CCCn1nc(C(=O)OCC)c(C2CC2)c1N ZINC000725265387 538093375 /nfs/dbraw/zinc/09/33/75/538093375.db2.gz UROBVTUPRPQOHL-UHFFFAOYSA-N 0 0 237.303 1.929 10 0 BDAERN NN=c1[nH]c2cc(F)cc(F)c2s1 ZINC000014985045 350474048 /nfs/dbraw/zinc/47/40/48/350474048.db2.gz VVCKRBJLUDAFHD-UHFFFAOYSA-N 0 0 201.201 1.860 10 0 BDAERN O=C1CC(COc2ncc(Cl)cn2)C1 ZINC000409431966 350477849 /nfs/dbraw/zinc/47/78/49/350477849.db2.gz MWFZKVAGUBWXEG-UHFFFAOYSA-N 0 0 212.636 1.488 10 0 BDAERN CCOC(=O)c1c(C)[nH]c(=O)c2cccnc21 ZINC000409434615 350478889 /nfs/dbraw/zinc/47/88/89/350478889.db2.gz YYSDLLVPZUUXPW-UHFFFAOYSA-N 0 0 232.239 1.821 10 0 BDAERN O=c1cc(-c2ccncc2)n(C2CC2)c(=O)[nH]1 ZINC000409437166 350480426 /nfs/dbraw/zinc/48/04/26/350480426.db2.gz CVINWEZGGOASHM-UHFFFAOYSA-N 0 0 229.239 1.346 10 0 BDAERN Cc1nc(CNc2cnns2)cs1 ZINC000227515269 350498896 /nfs/dbraw/zinc/49/88/96/350498896.db2.gz PGVKJGWEENDXPE-UHFFFAOYSA-N 0 0 212.303 1.915 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1[C@@H]1CCCO1 ZINC000725266515 538094931 /nfs/dbraw/zinc/09/49/31/538094931.db2.gz HQHDGFIYCUFSMS-ZETCQYMHSA-N 0 0 239.275 1.612 10 0 BDAERN Cc1nnc(C(=O)N2CCS[C@@H](C)C2)s1 ZINC000185419896 180398171 /nfs/dbraw/zinc/39/81/71/180398171.db2.gz YWMKLIHMUQPEDG-LURJTMIESA-N 0 0 243.357 1.424 10 0 BDAERN CC[C@@H]1SCCS[C@H]1C(N)=S ZINC000228061436 350527225 /nfs/dbraw/zinc/52/72/25/350527225.db2.gz BWJVSEUDJMQTNR-NTSWFWBYSA-N 0 0 207.389 1.900 10 0 BDAERN C[C@H]1CC[C@H](NS(=O)(=O)C(F)F)C1 ZINC000128832618 350566939 /nfs/dbraw/zinc/56/69/39/350566939.db2.gz AADQLSGQNZXKQP-WDSKDSINSA-N 0 0 213.249 1.317 10 0 BDAERN CCCC[C@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000336653449 350589025 /nfs/dbraw/zinc/58/90/25/350589025.db2.gz JNWDIBUDKUUWSC-VHSXEESVSA-N 0 0 226.320 1.160 10 0 BDAERN Cc1cccc(S(N)(=O)=O)c1OC1CC1 ZINC000095712989 187455504 /nfs/dbraw/zinc/45/55/04/187455504.db2.gz BJENQXCBFMLNAI-UHFFFAOYSA-N 0 0 227.285 1.184 10 0 BDAERN CC(=O)c1cnc(Br)cc1N ZINC000095760941 187455599 /nfs/dbraw/zinc/45/55/99/187455599.db2.gz PQQSUORINHUAOV-UHFFFAOYSA-N 0 0 215.050 1.629 10 0 BDAERN CC(C)[C@H]1C(C(N)=O)=NC=C[C@H]1OC1CC1 ZINC000095723950 187456287 /nfs/dbraw/zinc/45/62/87/187456287.db2.gz DJWANYLVAIDVQY-NXEZZACHSA-N 0 0 222.288 1.260 10 0 BDAERN CC(=O)N1CCOC[C@@H](c2ccc(CO)cc2)C1 ZINC000616596855 350637684 /nfs/dbraw/zinc/63/76/84/350637684.db2.gz CXSDENLNGPPNAG-AWEZNQCLSA-N 0 0 249.310 1.141 10 0 BDAERN Cc1noc(-c2ccc(NCCO)cc2)n1 ZINC000037475111 180459776 /nfs/dbraw/zinc/45/97/76/180459776.db2.gz BILJDGNXDCOXNJ-UHFFFAOYSA-N 0 0 219.244 1.449 10 0 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/nfs/dbraw/zinc/72/67/30/351726730.db2.gz YEFPHYGQOGKTDH-UHFFFAOYSA-N 0 0 226.692 1.760 10 0 BDAERN COC(=O)c1nnc(C2CC(F)(F)C2)o1 ZINC000307240069 351732305 /nfs/dbraw/zinc/73/23/05/351732305.db2.gz HXJPTJLRJPIQGF-UHFFFAOYSA-N 0 0 218.159 1.369 10 0 BDAERN CCc1c[nH]c(=S)n1-c1cncnc1 ZINC000232092021 351752321 /nfs/dbraw/zinc/75/23/21/351752321.db2.gz WVVYJUOPJXSLBY-UHFFFAOYSA-N 0 0 206.274 1.513 10 0 BDAERN [NH3+][C@@H]([C@@H]1CCSC1)C1(C(=O)[O-])CCCC1 ZINC000307242966 351748053 /nfs/dbraw/zinc/74/80/53/351748053.db2.gz IYGSFGNXIQNRBF-BDAKNGLRSA-N 0 0 229.345 1.712 10 0 BDAERN Cn1ccnc1NC(=O)c1nnc(Cl)s1 ZINC000307244660 351750400 /nfs/dbraw/zinc/75/04/00/351750400.db2.gz LLLJGNJXUMPCFM-UHFFFAOYSA-N 0 0 243.679 1.177 10 0 BDAERN Cc1cc([C@@H](NN)c2cncs2)sn1 ZINC000307254967 351787413 /nfs/dbraw/zinc/78/74/13/351787413.db2.gz YWXCDHSRESFEJO-MRVPVSSYSA-N 0 0 226.330 1.461 10 0 BDAERN C[NH2+][C@@H](c1csc(C)n1)[C@H]1CCCO1 ZINC000307254394 351788685 /nfs/dbraw/zinc/78/86/85/351788685.db2.gz 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BDAERN OC[C@H]1C[C@@H]1Nc1csc(Cl)n1 ZINC000307290482 351859094 /nfs/dbraw/zinc/85/90/94/351859094.db2.gz NAGJDAPAQBPNRT-UHNVWZDZSA-N 0 0 204.682 1.589 10 0 BDAERN Clc1cncnc1Sc1cn[nH]n1 ZINC000307281577 351844256 /nfs/dbraw/zinc/84/42/56/351844256.db2.gz HJSGSWAYWPMOBW-UHFFFAOYSA-N 0 0 213.653 1.399 10 0 BDAERN C[C@H](CCO)Nc1nc(Cl)nnc1Cl ZINC000133772487 351849478 /nfs/dbraw/zinc/84/94/78/351849478.db2.gz LYZUZKHSQQSWFW-SCSAIBSYSA-N 0 0 237.090 1.361 10 0 BDAERN COC(=O)Cn1c(C)cc(=O)c2cccc(C)c21 ZINC000040174667 351894896 /nfs/dbraw/zinc/89/48/96/351894896.db2.gz NQAQBRROAHBMMD-UHFFFAOYSA-N 0 0 245.278 1.791 10 0 BDAERN Cc1ccc2c(c1)c(=O)cc(C)n2CC(N)=O ZINC000040174653 351894929 /nfs/dbraw/zinc/89/49/29/351894929.db2.gz JNXRBOWIGKPMKD-UHFFFAOYSA-N 0 0 230.267 1.104 10 0 BDAERN Clc1nnc([C@H]2[C@@H]3COC[C@@H]32)s1 ZINC000307311157 351987580 /nfs/dbraw/zinc/98/75/80/351987580.db2.gz FWUGKUZFFDKRIK-SCDXWVJYSA-N 0 0 202.666 1.551 10 0 BDAERN C[C@@H]1C[C@@H]([N@@H+]2C[C@@H](C)[C@H](C(=O)[O-])C2)[C@@H]1C ZINC000307317705 351991359 /nfs/dbraw/zinc/99/13/59/351991359.db2.gz OZEKHRDAUSFLQS-ISUQUUIWSA-N 0 0 211.305 1.683 10 0 BDAERN C[C@@H]1C[NH2+][C@@H](C)[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000404744415 352024120 /nfs/dbraw/zinc/02/41/20/352024120.db2.gz GCXANHSTZFRTDC-LYFYHCNISA-N 0 0 224.226 1.051 10 0 BDAERN C[C@@H]1[NH+]=C(N[C@H]2CCSC2)S[C@H]1C ZINC000307339852 352082051 /nfs/dbraw/zinc/08/20/51/352082051.db2.gz UCGWRWUYNJWOBK-FXQIFTODSA-N 0 0 216.375 1.961 10 0 BDAERN C=CS(=O)(=O)N1CCS[C@@H](C)[C@@H]1C ZINC000307341273 352090867 /nfs/dbraw/zinc/09/08/67/352090867.db2.gz ZCONQEJSMFTXBA-YUMQZZPRSA-N 0 0 221.347 1.286 10 0 BDAERN COC(=O)c1cnn2cc(C)cc(C)c12 ZINC000044185255 352202379 /nfs/dbraw/zinc/20/23/79/352202379.db2.gz KHYXXYHSGDLYKH-UHFFFAOYSA-N 0 0 204.229 1.738 10 0 BDAERN COc1ccc(S(=O)(=O)NC(C)C)cc1O ZINC000725270226 538102280 /nfs/dbraw/zinc/10/22/80/538102280.db2.gz IZUBPSZBLGVYDN-UHFFFAOYSA-N 0 0 245.300 1.088 10 0 BDAERN Cn1cc(C(F)F)c(-c2cnc(N)nc2)n1 ZINC000725270231 538102459 /nfs/dbraw/zinc/10/24/59/538102459.db2.gz JCPJDUKHLAZZJN-UHFFFAOYSA-N 0 0 225.202 1.397 10 0 BDAERN Nc1cccc(CNC(=O)C2CCC2)n1 ZINC000725270622 538102885 /nfs/dbraw/zinc/10/28/85/538102885.db2.gz OFCJHDWUMOMVRZ-UHFFFAOYSA-N 0 0 205.261 1.080 10 0 BDAERN COC(=O)C=CN[C@H]1CC2CCC1CC2 ZINC000307359505 352342052 /nfs/dbraw/zinc/34/20/52/352342052.db2.gz FLGWCYGZWXADNT-WPTKRNLMSA-N 0 0 209.289 1.841 10 0 BDAERN O=C(NCC[C@@H]1CCCO1)c1ncccc1O ZINC000044510822 352346529 /nfs/dbraw/zinc/34/65/29/352346529.db2.gz DWFWUVBZRJTLAS-VIFPVBQESA-N 0 0 236.271 1.086 10 0 BDAERN CC(C)[C@@H](C)NC(=O)NCc1cccc(N)n1 ZINC000725270618 538102841 /nfs/dbraw/zinc/10/28/41/538102841.db2.gz NROUANKKZWZWKA-SECBINFHSA-N 0 0 236.319 1.508 10 0 BDAERN Cn1cccc1C(=O)Nc1ccccc1N ZINC000036277944 180723886 /nfs/dbraw/zinc/72/38/86/180723886.db2.gz JMPGTFYVNBEURU-UHFFFAOYSA-N 0 0 215.256 1.860 10 0 BDAERN COc1cc2c(c(F)c1F)OCC2=O ZINC000307383498 352510448 /nfs/dbraw/zinc/51/04/48/352510448.db2.gz HQUICJMDJJJEOW-UHFFFAOYSA-N 0 0 200.140 1.549 10 0 BDAERN C[C@@H](O)[C@@H](C)Nc1cnc(Cl)cn1 ZINC000307384711 352511498 /nfs/dbraw/zinc/51/14/98/352511498.db2.gz JVNDXYIKEUODAL-PHDIDXHHSA-N 0 0 201.657 1.311 10 0 BDAERN COc1ncc([C@H](N)C(F)(F)F)cn1 ZINC000307423971 352592423 /nfs/dbraw/zinc/59/24/23/352592423.db2.gz DCJADQXBAJYIDD-YFKPBYRVSA-N 0 0 207.155 1.047 10 0 BDAERN Cc1nn(C)cc1[C@@]1(O)CS[C@H](C)C1 ZINC000307432391 352595093 /nfs/dbraw/zinc/59/50/93/352595093.db2.gz ZDUTYABNQSJLAD-XCBNKYQSSA-N 0 0 212.318 1.442 10 0 BDAERN CCc1nnc(N[C@H](C)C(C)(C)O)s1 ZINC000232285134 352596062 /nfs/dbraw/zinc/59/60/62/352596062.db2.gz JSSOJZIWUWFCHW-ZCFIWIBFSA-N 0 0 215.322 1.672 10 0 BDAERN O[C@H](c1ccsn1)c1ccc(F)cn1 ZINC000307448703 352602899 /nfs/dbraw/zinc/60/28/99/352602899.db2.gz MGQLUFBGZVHOPE-VIFPVBQESA-N 0 0 210.233 1.759 10 0 BDAERN C[C@@H](Nc1cnns1)c1ccnn1C ZINC000232290260 352605588 /nfs/dbraw/zinc/60/55/88/352605588.db2.gz GMRPRCXYSYCRAH-ZCFIWIBFSA-N 0 0 209.278 1.445 10 0 BDAERN CC[C@@](C)(Nc1ccnc(Cl)n1)C(N)=O ZINC000307455491 352608917 /nfs/dbraw/zinc/60/89/17/352608917.db2.gz DGQPJOQSQIZIFB-SECBINFHSA-N 0 0 228.683 1.196 10 0 BDAERN O=C(CC(F)(F)F)N1CCCC(=O)C1 ZINC000133852535 352608998 /nfs/dbraw/zinc/60/89/98/352608998.db2.gz ACWOPLNURMNMNL-UHFFFAOYSA-N 0 0 209.167 1.130 10 0 BDAERN CNC(=S)NC(C)(C)C(F)(F)F ZINC000307464026 352610427 /nfs/dbraw/zinc/61/04/27/352610427.db2.gz GAFZRBYRYDDJCP-UHFFFAOYSA-N 0 0 200.229 1.421 10 0 BDAERN Nc1cccnc1NC(=O)NCc1ccccc1 ZINC000232303089 352610537 /nfs/dbraw/zinc/61/05/37/352610537.db2.gz DRROBAJKOMVQHW-UHFFFAOYSA-N 0 0 242.282 1.986 10 0 BDAERN COC(=O)c1nc([C@@H]2CCCO2)sc1N ZINC000232305212 352611347 /nfs/dbraw/zinc/61/13/47/352611347.db2.gz DSWLVEJUXXXTDC-YFKPBYRVSA-N 0 0 228.273 1.363 10 0 BDAERN O=c1[nH]nc(NCc2cccs2)s1 ZINC000307466194 352616191 /nfs/dbraw/zinc/61/61/91/352616191.db2.gz ARMPPPXORKGBEC-UHFFFAOYSA-N 0 0 213.287 1.505 10 0 BDAERN Cc1nc(C)c(C(=O)c2cnn(C)n2)s1 ZINC000307400529 352574002 /nfs/dbraw/zinc/57/40/02/352574002.db2.gz ADEPTHYBYWQJJS-UHFFFAOYSA-N 0 0 222.273 1.119 10 0 BDAERN O=C1CCOC[C@@H]1CC(F)(F)C(F)F ZINC000307534035 352640332 /nfs/dbraw/zinc/64/03/32/352640332.db2.gz HOARIISCIOLEOG-YFKPBYRVSA-N 0 0 214.158 1.883 10 0 BDAERN C[C@H](O)CNc1cccc(Br)c1N ZINC000307541493 352645159 /nfs/dbraw/zinc/64/51/59/352645159.db2.gz SDKAUQAJGGLRAJ-LURJTMIESA-N 0 0 245.120 1.824 10 0 BDAERN C[C@H]1CSC[C@@H]1Nc1cnns1 ZINC000307551206 352648485 /nfs/dbraw/zinc/64/84/85/352648485.db2.gz PHRSYBVMWKTDBW-WDSKDSINSA-N 0 0 201.320 1.702 10 0 BDAERN C[C@@H]1CSC[C@@H]1Nc1cnns1 ZINC000307551205 352648495 /nfs/dbraw/zinc/64/84/95/352648495.db2.gz PHRSYBVMWKTDBW-RITPCOANSA-N 0 0 201.320 1.702 10 0 BDAERN C[C@@H]1CCCC[C@@H]1[C@H]1CC[NH2+][C@H]1C(=O)[O-] ZINC000307569119 352657809 /nfs/dbraw/zinc/65/78/09/352657809.db2.gz VMDDPQUCUOLHDI-LMLFDSFASA-N 0 0 211.305 1.875 10 0 BDAERN C[S@](=O)CCNc1ccc(Cl)cc1N ZINC000229162165 352620855 /nfs/dbraw/zinc/62/08/55/352620855.db2.gz FEUHUABBXZVDCX-AWEZNQCLSA-N 0 0 232.736 1.713 10 0 BDAERN CS[C@@H](C)C(=O)Nc1nc(C)co1 ZINC000307497958 352626073 /nfs/dbraw/zinc/62/60/73/352626073.db2.gz SKPQAOYEJCFOGI-LURJTMIESA-N 0 0 200.263 1.673 10 0 BDAERN Cc1ncc([C@@H](O)c2cn(C)cn2)s1 ZINC000307498850 352626696 /nfs/dbraw/zinc/62/66/96/352626696.db2.gz LAIOBPNRUAMJAF-VIFPVBQESA-N 0 0 209.274 1.267 10 0 BDAERN COCc1nc2c[nH]cc(Br)c-2n1 ZINC000307516696 352633031 /nfs/dbraw/zinc/63/30/31/352633031.db2.gz VYZZWVMLKXENSE-UHFFFAOYSA-N 0 0 242.076 1.867 10 0 BDAERN CO[C@]1(C)CCN(C(=O)C(F)(F)F)C1 ZINC000307516895 352633035 /nfs/dbraw/zinc/63/30/35/352633035.db2.gz HXOXSNQLMWHQPD-SSDOTTSWSA-N 0 0 211.183 1.186 10 0 BDAERN Cc1ccc(C=O)c(-c2ncnn2C)c1 ZINC000307516839 352633042 /nfs/dbraw/zinc/63/30/42/352633042.db2.gz SYDXDLUPVFUPHW-UHFFFAOYSA-N 0 0 201.229 1.603 10 0 BDAERN CO[C@@H]1CCC[C@H](Nc2ncns2)C1 ZINC000307520294 352633791 /nfs/dbraw/zinc/63/37/91/352633791.db2.gz 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10 0 BDAERN CC(=O)[C@@H]1Cc2c(F)cccc2C(=O)O1 ZINC000125235093 538467316 /nfs/dbraw/zinc/46/73/16/538467316.db2.gz HTUSMVDXNXUIRE-JTQLQIEISA-N 0 0 208.188 1.496 10 0 BDAERN C[NH2+]Cc1occ(C(F)(F)F)c1C(=O)[O-] ZINC000675051708 538475331 /nfs/dbraw/zinc/47/53/31/538475331.db2.gz RDUGPNPVGVMPDC-UHFFFAOYSA-N 0 0 223.150 1.716 10 0 BDAERN Cc1cc(-c2ccoc2S(N)(=O)=O)ccn1 ZINC000675055685 538476569 /nfs/dbraw/zinc/47/65/69/538476569.db2.gz ZICIIFTWRRLSRB-UHFFFAOYSA-N 0 0 238.268 1.297 10 0 BDAERN CC(C)(C)O[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675059229 538484006 /nfs/dbraw/zinc/48/40/06/538484006.db2.gz DVOCVNMUOZTHIO-NXEZZACHSA-N 0 0 214.305 1.732 10 0 BDAERN COC(=O)[C@H]1CCCCN1c1cc(C=O)ccn1 ZINC000675068252 538496185 /nfs/dbraw/zinc/49/61/85/538496185.db2.gz NLQKDPBAOHXQJL-LLVKDONJSA-N 0 0 248.282 1.426 10 0 BDAERN CCOC(=O)[C@H](CC)n1cc(C=O)c(C)n1 ZINC000675068426 538496534 /nfs/dbraw/zinc/49/65/34/538496534.db2.gz QSUBKIQLOHRIDX-JTQLQIEISA-N 0 0 224.260 1.518 10 0 BDAERN COC(=O)c1cc(C(F)(F)F)nc2[nH]cnc21 ZINC000675067363 538493323 /nfs/dbraw/zinc/49/33/23/538493323.db2.gz BCMDDDODHLYKIF-UHFFFAOYSA-N 0 0 245.160 1.763 10 0 BDAERN N[S@](=O)C[C@@H]1CCC[C@@H](C(F)(F)F)O1 ZINC000675067607 538495195 /nfs/dbraw/zinc/49/51/95/538495195.db2.gz KOPPKYGLPKTNPE-YVGTXPEXSA-N 0 0 231.239 1.109 10 0 BDAERN CC(C)CC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]12 ZINC000675070588 538500837 /nfs/dbraw/zinc/50/08/37/538500837.db2.gz PSBWCIYBFHVYBS-NNYUYHANSA-N 0 0 225.332 1.556 10 0 BDAERN Cn1ncc(N)c1-c1cccc(C=O)c1 ZINC000675070327 538501199 /nfs/dbraw/zinc/50/11/99/538501199.db2.gz OJZZVIOYHGKUKW-UHFFFAOYSA-N 0 0 201.229 1.482 10 0 BDAERN C[C@@H](COC1CCCC1)C[S@@](N)=O ZINC000675071376 538502656 /nfs/dbraw/zinc/50/26/56/538502656.db2.gz KKYQEKFJCNESIE-SDBXPKJASA-N 0 0 205.323 1.204 10 0 BDAERN CN[S@](=O)(=NC(C)C)c1cccc(N)c1 ZINC000675075165 538508524 /nfs/dbraw/zinc/50/85/24/538508524.db2.gz MAVXTZLLNOAUOX-HNNXBMFYSA-N 0 0 227.333 1.639 10 0 BDAERN [NH3+]C[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1Cl ZINC000675077459 538514031 /nfs/dbraw/zinc/51/40/31/538514031.db2.gz FIXIEMZPFQLKNC-CPCISQLKSA-N 0 0 225.675 1.641 10 0 BDAERN [NH3+]C[C@@H]1C[C@@]1(C(=O)[O-])c1cccc(F)c1 ZINC000675079425 538518281 /nfs/dbraw/zinc/51/82/81/538518281.db2.gz YTKOEZOGVSJINS-GZMMTYOYSA-N 0 0 209.220 1.127 10 0 BDAERN CC1=C(C)C[C@H](S(=O)(=O)[O-])[C@H](C[NH+](C)C)C1 ZINC000675079817 538518968 /nfs/dbraw/zinc/51/89/68/538518968.db2.gz XYVUFOMGQGGYSM-QWRGUYRKSA-N 0 0 247.360 1.551 10 0 BDAERN C[C@@H](NN)c1ccc(C(F)(F)F)cn1 ZINC000127175616 538541345 /nfs/dbraw/zinc/54/13/45/538541345.db2.gz WHYIQPPCNMQAQY-RXMQYKEDSA-N 0 0 205.183 1.625 10 0 BDAERN CC[C@@H]1C[C@]2(CCO1)O[C@]2(C)C(=O)OC ZINC000085657975 538544800 /nfs/dbraw/zinc/54/48/00/538544800.db2.gz ZYLZIJVGJCDJTJ-IEBDPFPHSA-N 0 0 214.261 1.276 10 0 BDAERN Cc1cc(=O)n(Cc2ccsc2)cc1N ZINC000086237653 538553694 /nfs/dbraw/zinc/55/36/94/538553694.db2.gz UXYOFEOPXCFXFK-UHFFFAOYSA-N 0 0 220.297 1.849 10 0 BDAERN Cc1cnn2c1[nH]c(=O)c1c2CCCC1 ZINC000129429588 538574721 /nfs/dbraw/zinc/57/47/21/538574721.db2.gz UUXMXSIBOOYKQB-UHFFFAOYSA-N 0 0 203.245 1.210 10 0 BDAERN CC(C)(C)OC(=O)NCC(=O)c1ccoc1 ZINC000090636357 538592504 /nfs/dbraw/zinc/59/25/04/538592504.db2.gz BNODXUZMNDZVBV-UHFFFAOYSA-N 0 0 225.244 1.987 10 0 BDAERN O=C1NCCCC[C@H]1CC1(O)CCCC1 ZINC000133975821 538609154 /nfs/dbraw/zinc/60/91/54/538609154.db2.gz CIXNKFOIAPRJIM-JTQLQIEISA-N 0 0 211.305 1.598 10 0 BDAERN C[C@@H](c1cc(F)cc(F)c1)S(N)(=O)=O ZINC000087283147 538564714 /nfs/dbraw/zinc/56/47/14/538564714.db2.gz RQVNLPGRKXZDTR-YFKPBYRVSA-N 0 0 221.228 1.314 10 0 BDAERN COC(=O)C(F)(F)[C@H](N)c1ccccc1 ZINC000095684016 538609504 /nfs/dbraw/zinc/60/95/04/538609504.db2.gz QAFOHUDVDDXSIF-MRVPVSSYSA-N 0 0 215.199 1.495 10 0 BDAERN O=C1NCCCC[C@@H]1CC1(O)CCCCC1 ZINC000133969582 538609883 /nfs/dbraw/zinc/60/98/83/538609883.db2.gz ILSGVJRRJXYDCV-LLVKDONJSA-N 0 0 225.332 1.988 10 0 BDAERN CCON[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000134253877 538609988 /nfs/dbraw/zinc/60/99/88/538609988.db2.gz FQKHQDIRIHXFDY-VIFPVBQESA-N 0 0 230.308 1.537 10 0 BDAERN CCON[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000134253858 538611057 /nfs/dbraw/zinc/61/10/57/538611057.db2.gz FQKHQDIRIHXFDY-SECBINFHSA-N 0 0 230.308 1.537 10 0 BDAERN COC[C@H](C)C(=O)N[C@H]1CCOC(C)(C)C1 ZINC000153511945 538623142 /nfs/dbraw/zinc/62/31/42/538623142.db2.gz KZRAIOPPRPCCSZ-UWVGGRQHSA-N 0 0 229.320 1.343 10 0 BDAERN CCOC(=O)[C@@H]1OC12C[C@H](C)O[C@@H](C)C2 ZINC000227797811 538733748 /nfs/dbraw/zinc/73/37/48/538733748.db2.gz CSQUZGOJFCWHSL-CIUDSAMLSA-N 0 0 214.261 1.275 10 0 BDAERN OC[C@@H]1C[C@H]1[NH2+]Cc1c(F)cccc1Cl ZINC000389833282 357049369 /nfs/dbraw/zinc/04/93/69/357049369.db2.gz BOSAZFPBEURTPC-WRWORJQWSA-N 0 0 229.682 1.950 10 0 BDAERN COC(=O)Cc1cc2c(cc1Cl)OCO2 ZINC000257858315 538768281 /nfs/dbraw/zinc/76/82/81/538768281.db2.gz UROOPXMIBIOUQD-UHFFFAOYSA-N 0 0 228.631 1.784 10 0 BDAERN Cc1cncc(CNC(=O)N[C@H]2C[C@@H]2C)c1 ZINC000134081807 491106379 /nfs/dbraw/zinc/10/63/79/491106379.db2.gz JUFQNDIROYSWBB-ONGXEEELSA-N 0 0 219.288 1.598 10 0 BDAERN C[C@H](O)CNc1cc(Br)ncn1 ZINC000160571303 357079966 /nfs/dbraw/zinc/07/99/66/357079966.db2.gz TXIJKNAFAIJSSW-YFKPBYRVSA-N 0 0 232.081 1.032 10 0 BDAERN O[C@@H](Cc1ccncc1)[C@H]1CCSC1 ZINC000160687771 357172869 /nfs/dbraw/zinc/17/28/69/357172869.db2.gz IZPMRZBXQZAZJB-QWRGUYRKSA-N 0 0 209.314 1.738 10 0 BDAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1[C@@H]2CC[C@H]1CC(=O)C2 ZINC000613654985 363573640 /nfs/dbraw/zinc/57/36/40/363573640.db2.gz IVWTZQBCFXKURX-ZGIVBDMPSA-N 0 0 233.311 1.755 10 0 BDAERN Nc1ccnc(Sc2ncns2)n1 ZINC000161774698 357152556 /nfs/dbraw/zinc/15/25/56/357152556.db2.gz NAPPNFZHHMHUKX-UHFFFAOYSA-N 0 0 211.275 1.062 10 0 BDAERN Nc1cc(Br)nc(C2CC2)n1 ZINC000160606267 357123514 /nfs/dbraw/zinc/12/35/14/357123514.db2.gz XHBMAHVFDLPCGT-UHFFFAOYSA-N 0 0 214.066 1.699 10 0 BDAERN CCCc1nc(N)cc(Br)n1 ZINC000160606547 357123820 /nfs/dbraw/zinc/12/38/20/357123820.db2.gz MPOPDKPDGAPERN-UHFFFAOYSA-N 0 0 216.082 1.774 10 0 BDAERN CCC(C)(C)NC(=O)CN1[C@H](C)COC[C@H]1C ZINC000077366510 535356285 /nfs/dbraw/zinc/35/62/85/535356285.db2.gz AYJWXSVCAPZIHE-GHMZBOCLSA-N 0 0 242.363 1.400 10 0 BDAERN CCOC(=O)[C@H]1NCCOc2ccccc21 ZINC000259479421 538819653 /nfs/dbraw/zinc/81/96/53/538819653.db2.gz ADFCORAQBGMTID-NSHDSACASA-N 0 0 221.256 1.273 10 0 BDAERN CCOC(=O)C(F)(F)CN(CC)CC ZINC000259990000 538834837 /nfs/dbraw/zinc/83/48/37/538834837.db2.gz ICCQNTJUBRYZTM-UHFFFAOYSA-N 0 0 209.236 1.527 10 0 BDAERN CC(C)[C@@H]1C[C@@H](NCc2ncn(C)n2)CCO1 ZINC000225607137 357404086 /nfs/dbraw/zinc/40/40/86/357404086.db2.gz VZCNTBJQJHMAJD-QWRGUYRKSA-N 0 0 238.335 1.108 10 0 BDAERN COC(=O)[C@@H]1COc2cccc(Cl)c21 ZINC000260348514 538843807 /nfs/dbraw/zinc/84/38/07/538843807.db2.gz OKGMYDGWUPLEKZ-ZCFIWIBFSA-N 0 0 212.632 1.989 10 0 BDAERN Cc1cc([C@H]2OC(N)=NC2=O)c(C)s1 ZINC000160722177 357490868 /nfs/dbraw/zinc/49/08/68/357490868.db2.gz MFGDKKXHYLDGPJ-SSDOTTSWSA-N 0 0 210.258 1.278 10 0 BDAERN CCOC(=O)c1n[nH]nc1-c1nccs1 ZINC000260943022 538854381 /nfs/dbraw/zinc/85/43/81/538854381.db2.gz JCLDOPUFEVBGPL-UHFFFAOYSA-N 0 0 224.245 1.105 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H](CCO)C2)O1 ZINC000158295167 538855970 /nfs/dbraw/zinc/85/59/70/538855970.db2.gz HYZMLLTZQCMZMV-UTUOFQBUSA-N 0 0 241.331 1.175 10 0 BDAERN CC[C@H](N[C@H](C)c1ncc(C)o1)C(=O)OC ZINC000230646075 357543601 /nfs/dbraw/zinc/54/36/01/357543601.db2.gz VOACCRCOMQSVLE-BDAKNGLRSA-N 0 0 226.276 1.585 10 0 BDAERN CSC1(C(=O)N[C@@H](C)[C@@H]2CCCO2)CC1 ZINC000188522316 357558479 /nfs/dbraw/zinc/55/84/79/357558479.db2.gz NHJOWAJVCFEIEV-IUCAKERBSA-N 0 0 229.345 1.566 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000230957257 357586230 /nfs/dbraw/zinc/58/62/30/357586230.db2.gz IBQFQXDUMNQXBW-RHYQMDGZSA-N 0 0 225.332 1.842 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)c1n[nH]c2c1CCCC2 ZINC000158794098 538868517 /nfs/dbraw/zinc/86/85/17/538868517.db2.gz DVTUSIWDJDTXEG-WCBMZHEXSA-N 0 0 249.314 1.196 10 0 BDAERN Cc1cnc([C@H](C)NC[C@H](O)C(F)(F)F)o1 ZINC000231221217 357599705 /nfs/dbraw/zinc/59/97/05/357599705.db2.gz QAQLRXNTTLTUIL-BQBZGAKWSA-N 0 0 238.209 1.557 10 0 BDAERN Cc1cncc(Cn2cc(Cl)c(N)n2)c1 ZINC000228691044 538874968 /nfs/dbraw/zinc/87/49/68/538874968.db2.gz FDOVXRXRNSCBTJ-UHFFFAOYSA-N 0 0 222.679 1.870 10 0 BDAERN Cn1cc([C@H]2CCN(C(=O)OCC3CC3)C2)cn1 ZINC000189626357 357650862 /nfs/dbraw/zinc/65/08/62/357650862.db2.gz JULJHGGTARXYHC-NSHDSACASA-N 0 0 249.314 1.756 10 0 BDAERN COCCC(=O)NCC[C@@H]1CCCC[C@H]1O ZINC000685947029 538888846 /nfs/dbraw/zinc/88/88/46/538888846.db2.gz HVZWDUSDUYAYCM-WDEREUQCSA-N 0 0 229.320 1.080 10 0 BDAERN COC(=O)CN1C(=S)N=NC1C(C)(C)C ZINC000685950162 538893411 /nfs/dbraw/zinc/89/34/11/538893411.db2.gz PVEHCSBKOXXNMB-UHFFFAOYSA-N 0 0 229.305 1.037 10 0 BDAERN COCC1N=NC(=S)N1CC(F)(F)F ZINC000685950273 538893535 /nfs/dbraw/zinc/89/35/35/538893535.db2.gz VLVDXSVCTCNJLF-UHFFFAOYSA-N 0 0 227.211 1.276 10 0 BDAERN FC(F)CN1C(=S)N=NC1c1cocn1 ZINC000685950091 538893669 /nfs/dbraw/zinc/89/36/69/538893669.db2.gz MUHVCLCURLPMAM-UHFFFAOYSA-N 0 0 232.215 1.487 10 0 BDAERN C[C@@H]1CN(C(=O)[C@@H]2CCCO[C@@H]2C)CC[C@@H]1O ZINC000190529894 357713736 /nfs/dbraw/zinc/71/37/36/357713736.db2.gz AICGGSAEWBMSBY-KKOKHZNYSA-N 0 0 241.331 1.031 10 0 BDAERN COCCCCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000190711153 357718319 /nfs/dbraw/zinc/71/83/19/357718319.db2.gz CBOMPYYRAIJRKR-RYUDHWBXSA-N 0 0 243.347 1.734 10 0 BDAERN NC(=O)c1cc(OC2CCC2)ccc1N ZINC000050520857 181292293 /nfs/dbraw/zinc/29/22/93/181292293.db2.gz OZOPOQITJPBRLN-UHFFFAOYSA-N 0 0 206.245 1.299 10 0 BDAERN CNC(=O)[C@H](NC(=O)NCC=C(C)C)C(C)C ZINC000190030699 357687238 /nfs/dbraw/zinc/68/72/38/357687238.db2.gz XSSJBAQUQOZMAS-SNVBAGLBSA-N 0 0 241.335 1.022 10 0 BDAERN CCOCCN(CC)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000191459389 357771290 /nfs/dbraw/zinc/77/12/90/357771290.db2.gz YYKMPYJUFPYZFY-VXGBXAGGSA-N 0 0 243.347 1.687 10 0 BDAERN CCn1cc([C@@H]2CN(CC3CC3)CCO2)cn1 ZINC000191716138 357790147 /nfs/dbraw/zinc/79/01/47/357790147.db2.gz SWOPTRGXJIHVEN-ZDUSSCGKSA-N 0 0 235.331 1.686 10 0 BDAERN C[C@@H](C(=O)NCC1CC(O)C1)C(C)(C)C ZINC000399175909 357897484 /nfs/dbraw/zinc/89/74/84/357897484.db2.gz QASQJDNOWUUTHU-IDKOKCKLSA-N 0 0 213.321 1.556 10 0 BDAERN C[C@@H]1C[C@H](O)CC[N@@H+]1CCOCC(F)(F)F ZINC000639941050 357957263 /nfs/dbraw/zinc/95/72/63/357957263.db2.gz GNTIIBKYVSARAJ-RKDXNWHRSA-N 0 0 241.253 1.411 10 0 BDAERN C[C@@H](O)CNc1c(N)cccc1Cl ZINC000035600282 358002312 /nfs/dbraw/zinc/00/23/12/358002312.db2.gz QGDDGSXFTTZLAV-ZCFIWIBFSA-N 0 0 200.669 1.715 10 0 BDAERN CCN(C)C(=O)NCC1(CO)CCCC1 ZINC000168802649 134246955 /nfs/dbraw/zinc/24/69/55/134246955.db2.gz UKUZBPAUCMSQTH-UHFFFAOYSA-N 0 0 214.309 1.200 10 0 BDAERN Cc1cc(F)cc(-n2ncc(C#N)c2N)c1 ZINC000385415763 358062238 /nfs/dbraw/zinc/06/22/38/358062238.db2.gz BCKFVDHKRSJYMB-UHFFFAOYSA-N 0 0 216.219 1.774 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)N1CCS[C@H](C)C1 ZINC000170882804 134254468 /nfs/dbraw/zinc/25/44/68/134254468.db2.gz FSAARJBFEMBNRV-DJLDLDEBSA-N 0 0 214.334 1.542 10 0 BDAERN COC1=NCCC[C@H]1CCC1(C)OCCO1 ZINC000584659233 358121034 /nfs/dbraw/zinc/12/10/34/358121034.db2.gz KBKVTELHKCKFRF-JTQLQIEISA-N 0 0 227.304 1.985 10 0 BDAERN C[C@H]1CN(CC(=O)OC(C)(C)C)CCS1 ZINC000171686532 134259866 /nfs/dbraw/zinc/25/98/66/134259866.db2.gz VALGCYGMHKXAMP-VIFPVBQESA-N 0 0 231.361 1.765 10 0 BDAERN Cc1ccncc1[C@H](NN)C(F)(F)F ZINC000169062376 358182722 /nfs/dbraw/zinc/18/27/22/358182722.db2.gz CUKKVIDKTKYXGQ-ZETCQYMHSA-N 0 0 205.183 1.457 10 0 BDAERN CC(C)CNC(=O)CN1CCS[C@@H](C)C1 ZINC000171701366 134260374 /nfs/dbraw/zinc/26/03/74/134260374.db2.gz SSPCFTAPORPKLG-JTQLQIEISA-N 0 0 230.377 1.196 10 0 BDAERN O=CCCOc1ccc(Br)nc1 ZINC000223791548 358230432 /nfs/dbraw/zinc/23/04/32/358230432.db2.gz DAAOCTNVXLMLJE-UHFFFAOYSA-N 0 0 230.061 1.812 10 0 BDAERN Cc1c(N)c(=O)n(C2CCCCCC2)n1C ZINC000041043659 358241273 /nfs/dbraw/zinc/24/12/73/358241273.db2.gz IPRRYPVMAQHYDU-UHFFFAOYSA-N 0 0 223.320 1.973 10 0 BDAERN NC(=O)c1cc(OCc2ccccc2)ccc1N ZINC000041079850 358242142 /nfs/dbraw/zinc/24/21/42/358242142.db2.gz GOAPPDCNKZJTMK-UHFFFAOYSA-N 0 0 242.278 1.947 10 0 BDAERN COc1ccc2c(c1)CC[C@@H](NC(C)=O)C2=O ZINC000584590861 358249219 /nfs/dbraw/zinc/24/92/19/358249219.db2.gz DQZWAXSJWODRLV-GFCCVEGCSA-N 0 0 233.267 1.329 10 0 BDAERN CCOC(=O)[C@H](C)Nc1ccc(O)cc1 ZINC000039118469 358220981 /nfs/dbraw/zinc/22/09/81/358220981.db2.gz VURHQWHCRVMXLR-QMMMGPOBSA-N 0 0 209.245 1.756 10 0 BDAERN COC(=O)/C(C)=C\NC(=O)OC(C)(C)C ZINC000584611389 358275266 /nfs/dbraw/zinc/27/52/66/358275266.db2.gz ANSLBMUQNQTPFS-SREVYHEPSA-N 0 0 215.249 1.588 10 0 BDAERN O=C1C=CC[C@H](/C=C\c2ccccn2)O1 ZINC000584611997 358275476 /nfs/dbraw/zinc/27/54/76/358275476.db2.gz WKIUHDDHWMTRJP-SKVAFPRGSA-N 0 0 201.225 1.967 10 0 BDAERN C=Cc1c(C=O)nnn1Cc1ccccc1 ZINC000584616228 358280941 /nfs/dbraw/zinc/28/09/41/358280941.db2.gz DVUNKXRYNCXVPU-UHFFFAOYSA-N 0 0 213.240 1.782 10 0 BDAERN OCc1cc2c(nn1)Oc1ccccc1O2 ZINC000584612612 358276461 /nfs/dbraw/zinc/27/64/61/358276461.db2.gz LHUDUBANOMLFDL-UHFFFAOYSA-N 0 0 216.196 1.867 10 0 BDAERN CC[NH+](CC)[C@H](C)CCCS(=O)(=O)[O-] ZINC000584613388 358277495 /nfs/dbraw/zinc/27/74/95/358277495.db2.gz NGCGMOKQUCEXKN-SECBINFHSA-N 0 0 223.338 1.385 10 0 BDAERN CCN(CC)C(=O)[C@@H]1Oc2cccc(C)c2O1 ZINC000584614790 358279609 /nfs/dbraw/zinc/27/96/09/358279609.db2.gz KFPSBQSRZKYZST-CYBMUJFWSA-N 0 0 235.283 1.961 10 0 BDAERN COC(=O)c1ccccc1[C@@H]1C[C@H](O)CCO1 ZINC000584597484 358255090 /nfs/dbraw/zinc/25/50/90/358255090.db2.gz QKYVJJBCHCXLFW-SKDRFNHKSA-N 0 0 236.267 1.686 10 0 BDAERN COC(=O)[C@@H]1C[C@H]1c1ccc(OC)c(OC)c1 ZINC000584601713 358258705 /nfs/dbraw/zinc/25/87/05/358258705.db2.gz BFNSYVXHKGOFPU-VHSXEESVSA-N 0 0 236.267 1.980 10 0 BDAERN CC(=O)N1CC2(c3ccccc3)CCN1CC2 ZINC000584603714 358262258 /nfs/dbraw/zinc/26/22/58/358262258.db2.gz PYMMBIRZCYGPHM-UHFFFAOYSA-N 0 0 230.311 1.797 10 0 BDAERN CCOC(=O)[C@]1(C)CC2(CCC1=O)OCCO2 ZINC000584604460 358263172 /nfs/dbraw/zinc/26/31/72/358263172.db2.gz GLDHOXZEWYBZLV-LLVKDONJSA-N 0 0 242.271 1.052 10 0 BDAERN CCCc1[nH]c(=O)nc(C)c1C(=O)OCC ZINC000584604484 358263251 /nfs/dbraw/zinc/26/32/51/358263251.db2.gz JMXFETJZJZXXTB-UHFFFAOYSA-N 0 0 224.260 1.620 10 0 BDAERN COCC[C@H](OC)C(=O)CC(=O)OC(C)(C)C ZINC000584604830 358263772 /nfs/dbraw/zinc/26/37/72/358263772.db2.gz NGISTMROYFLCSW-JTQLQIEISA-N 0 0 246.303 1.339 10 0 BDAERN CC(C)OC(=O)C(=O)c1cccc(F)c1 ZINC000584606159 358265312 /nfs/dbraw/zinc/26/53/12/358265312.db2.gz ICIABXJDXPCOOW-UHFFFAOYSA-N 0 0 210.204 1.960 10 0 BDAERN COc1ccc(C(CCO)CCO)cc1OC ZINC000584615788 358280429 /nfs/dbraw/zinc/28/04/29/358280429.db2.gz GETTUDYTEUCTIT-UHFFFAOYSA-N 0 0 240.299 1.552 10 0 BDAERN CC[C@](C)(CC(=O)OC)N[S@@](=O)C(C)(C)C ZINC000584606657 358265862 /nfs/dbraw/zinc/26/58/62/358265862.db2.gz KWBQWEPNWACNQZ-BZNIZROVSA-N 0 0 249.376 1.770 10 0 BDAERN COC(=O)[C@@H](F)C(F)(F)[C@H]1CCCO1 ZINC000584606676 358266101 /nfs/dbraw/zinc/26/61/01/358266101.db2.gz GUTYPWUGSNDDKN-PHDIDXHHSA-N 0 0 212.167 1.312 10 0 BDAERN COC(=O)[C@H](NO)c1c[nH]c2ccc(F)cc21 ZINC000584610464 358273074 /nfs/dbraw/zinc/27/30/74/358273074.db2.gz RMQYCMMKKXNELK-SNVBAGLBSA-N 0 0 238.218 1.500 10 0 BDAERN NC(=O)/C(Br)=C/c1ccccc1N ZINC000584611142 358275032 /nfs/dbraw/zinc/27/50/32/358275032.db2.gz MSCIGFVNDMPQFI-ALCCZGGFSA-N 0 0 241.088 1.490 10 0 BDAERN COC(=O)c1nnc2cc[nH]c(Cl)c1-2 ZINC000584619560 358286152 /nfs/dbraw/zinc/28/61/52/358286152.db2.gz FFHILEPUOWPIST-UHFFFAOYSA-N 0 0 211.608 1.398 10 0 BDAERN COCC(F)(F)CN1Cc2ccc(N)cc2C1 ZINC000584619688 358286230 /nfs/dbraw/zinc/28/62/30/358286230.db2.gz YVFRGSHTWAXMLV-UHFFFAOYSA-N 0 0 242.269 1.866 10 0 BDAERN COC(=O)c1n[nH]c2nc(Cl)ccc21 ZINC000584619538 358286235 /nfs/dbraw/zinc/28/62/35/358286235.db2.gz DPMFVUOFBBPSPP-UHFFFAOYSA-N 0 0 211.608 1.398 10 0 BDAERN CC(C)CC[NH2+]Cc1cc(C(=O)[O-])ccn1 ZINC000584623959 358291729 /nfs/dbraw/zinc/29/17/29/358291729.db2.gz DNJXLXFNLUQHGU-UHFFFAOYSA-N 0 0 222.288 1.916 10 0 BDAERN O=C1NC(=O)[C@H](c2c[nH]c3ccc(F)cc32)N1 ZINC000584623893 358291787 /nfs/dbraw/zinc/29/17/87/358291787.db2.gz CEAOALKCCSCEGS-VIFPVBQESA-N 0 0 233.202 1.188 10 0 BDAERN CC(=O)[C@H](C)N1CCN(c2ccccc2)CC1 ZINC000584624559 358292302 /nfs/dbraw/zinc/29/23/02/358292302.db2.gz WHSKPVLWZZAFMP-LBPRGKRZSA-N 0 0 232.327 1.786 10 0 BDAERN OCCOCc1ccc(O)c(Br)c1 ZINC000584624668 358293110 /nfs/dbraw/zinc/29/31/10/358293110.db2.gz DVGSFVRSJQYXLW-UHFFFAOYSA-N 0 0 247.088 1.664 10 0 BDAERN O=C(c1ccccc1)[C@H](O)c1ccc[nH]1 ZINC000584625172 358293591 /nfs/dbraw/zinc/29/35/91/358293591.db2.gz JVCSFOLDHWCDEV-GFCCVEGCSA-N 0 0 201.225 1.931 10 0 BDAERN c1cc2c(ncc3c2OC=NC3)c2c1OCN=C2 ZINC000584625283 358294029 /nfs/dbraw/zinc/29/40/29/358294029.db2.gz JDSRWTBMKACLPP-UHFFFAOYSA-N 0 0 239.234 1.924 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)CC(=O)OC(C)(C)C)O1 ZINC000584625335 358294046 /nfs/dbraw/zinc/29/40/46/358294046.db2.gz KZWHFFVOZPEZHD-SCZZXKLOSA-N 0 0 228.288 1.855 10 0 BDAERN CC[C@@H]1C[C@H]([C@@H]([NH3+])C(=O)[O-])C[C@H](CC)O1 ZINC000584625334 358294283 /nfs/dbraw/zinc/29/42/83/358294283.db2.gz KDGOHSAVYFIBNG-UTINFBMNSA-N 0 0 215.293 1.382 10 0 BDAERN O=C(Cc1ccccc1)N1CCOC1=S ZINC000584627063 358296685 /nfs/dbraw/zinc/29/66/85/358296685.db2.gz COKGHDXRKQEXTD-UHFFFAOYSA-N 0 0 221.281 1.373 10 0 BDAERN Cn1cc(Br)c(N2CCCC2=O)n1 ZINC000584629476 358298441 /nfs/dbraw/zinc/29/84/41/358298441.db2.gz IFPVNJOFVOREEN-UHFFFAOYSA-N 0 0 244.092 1.309 10 0 BDAERN COc1ccc([C@@H](O)C(F)(F)C(C)=O)cc1 ZINC000584630594 358300297 /nfs/dbraw/zinc/30/02/97/358300297.db2.gz ATCKWNJMPPSWLB-SNVBAGLBSA-N 0 0 230.210 1.953 10 0 BDAERN CC[C@@H]1C[C@@H]([C@@H]([NH3+])C(=O)OC)C[C@H](CC)O1 ZINC000584647457 358301845 /nfs/dbraw/zinc/30/18/45/358301845.db2.gz TZBAUNYPJLVBFL-CHWFTXMASA-N 0 0 229.320 1.471 10 0 BDAERN COc1cccc2c1CCC[C@@]21CC(=O)NC1=O ZINC000584651199 358306138 /nfs/dbraw/zinc/30/61/38/358306138.db2.gz XRUNKLJMMKGRHV-CQSZACIVSA-N 0 0 245.278 1.316 10 0 BDAERN COC(=O)[C@H]1CCC[C@@H](Cc2ccccc2)N1 ZINC000584655661 358308365 /nfs/dbraw/zinc/30/83/65/358308365.db2.gz RZPANVHZHBREOJ-QWHCGFSZSA-N 0 0 233.311 1.913 10 0 BDAERN CCOC(=O)C(Cl)=CNc1c[nH]ccc1=O ZINC000584654787 358308425 /nfs/dbraw/zinc/30/84/25/358308425.db2.gz AFWZXHLZRHETOV-ALCCZGGFSA-N 0 0 242.662 1.430 10 0 BDAERN COC(=O)[C@H]1N=CO[C@]1(C)c1ccccc1 ZINC000584657332 358309451 /nfs/dbraw/zinc/30/94/51/358309451.db2.gz YXYRHTUQQGAGNE-ZYHUDNBSSA-N 0 0 219.240 1.502 10 0 BDAERN CCOC(=O)C1=C(C)c2n[nH]nc2C[C@H]1C ZINC000584658668 358310544 /nfs/dbraw/zinc/31/05/44/358310544.db2.gz FZMFRPODPXCXMC-ZCFIWIBFSA-N 0 0 221.260 1.334 10 0 BDAERN Cc1[nH]c2c3cccnc3nn2c(=O)c1Cl ZINC000584661959 358312431 /nfs/dbraw/zinc/31/24/31/358312431.db2.gz KREPQAUDYCHPQC-UHFFFAOYSA-N 0 0 234.646 1.533 10 0 BDAERN CCOC(=O)C[C@@H]1OC(=O)c2c1cccc2F ZINC000584631252 358282728 /nfs/dbraw/zinc/28/27/28/358282728.db2.gz MEBHRDUMJLTWSX-VIFPVBQESA-N 0 0 238.214 1.990 10 0 BDAERN C=C=CN(c1ccccc1)S(C)(=O)=O ZINC000584643714 358328594 /nfs/dbraw/zinc/32/85/94/358328594.db2.gz VMVWSTABJGOSPW-UHFFFAOYSA-N 0 0 209.270 1.751 10 0 BDAERN CC(C)(C)OC(=O)Nc1ncsc1CO ZINC000584645559 358330835 /nfs/dbraw/zinc/33/08/35/358330835.db2.gz CWOVLSVCUSLGNU-UHFFFAOYSA-N 0 0 230.289 1.982 10 0 BDAERN CCCc1cc(C(=O)N(C)C)c(=O)[nH]c1C ZINC000584632513 358315505 /nfs/dbraw/zinc/31/55/05/358315505.db2.gz HIUNIOONIMWZFV-UHFFFAOYSA-N 0 0 222.288 1.750 10 0 BDAERN CNC(=O)c1ccc(C2(C)CC2)[nH]c1=O ZINC000584632876 358316433 /nfs/dbraw/zinc/31/64/33/358316433.db2.gz MNTKOFPCCBMQIV-UHFFFAOYSA-N 0 0 206.245 1.198 10 0 BDAERN Cc1cc(C(=O)NC(C)C)c(=O)[nH]c1C ZINC000584633248 358316943 /nfs/dbraw/zinc/31/69/43/358316943.db2.gz YCFQCRIAAMNYAA-UHFFFAOYSA-N 0 0 208.261 1.542 10 0 BDAERN C1=Cc2c(ccc3c2C=C[C@@]24OC2=CC=CC=34)=C1 ZINC000584634412 358318401 /nfs/dbraw/zinc/31/84/01/358318401.db2.gz BQRCGDMNSJTWOB-KRWDZBQOSA-N 0 0 230.266 1.894 10 0 BDAERN C[C@H]([C@H](O)c1ccc(F)cc1)N1CCOCC1 ZINC000584636120 358320645 /nfs/dbraw/zinc/32/06/45/358320645.db2.gz YKPXJJRAUXIEAQ-MFKMUULPSA-N 0 0 239.290 1.580 10 0 BDAERN CO[C@H](C)c1ccc(C(=O)CCCO)o1 ZINC000584636345 358321211 /nfs/dbraw/zinc/32/12/11/358321211.db2.gz ZNHXTYOTCAVYEJ-MRVPVSSYSA-N 0 0 212.245 1.942 10 0 BDAERN COC(=O)c1cc(C(N)=O)nc2ccc(F)cc21 ZINC000584637165 358322268 /nfs/dbraw/zinc/32/22/68/358322268.db2.gz AHEAFPSMZXSJRM-UHFFFAOYSA-N 0 0 248.213 1.259 10 0 BDAERN CN1c2cc(Cl)ccc2[C@](C)(OC=O)C1=O ZINC000584639956 358325342 /nfs/dbraw/zinc/32/53/42/358325342.db2.gz VOTFWIJFNLDQOG-NSHDSACASA-N 0 0 239.658 1.705 10 0 BDAERN NC(=O)c1ccc2cncc(Cl)c2c1 ZINC000584639731 358325671 /nfs/dbraw/zinc/32/56/71/358325671.db2.gz DVMYHKMCOPAPPR-UHFFFAOYSA-N 0 0 206.632 1.987 10 0 BDAERN CCc1c(C)c2ccc(O)c(N)c2oc1=O ZINC000584640509 358326729 /nfs/dbraw/zinc/32/67/29/358326729.db2.gz TVFKYNJZFJIQQB-UHFFFAOYSA-N 0 0 219.240 1.952 10 0 BDAERN CCOC(=O)c1nn(CC)c(CC)c1C ZINC000584642385 358327779 /nfs/dbraw/zinc/32/77/79/358327779.db2.gz HNQGNSDQQGHZOL-UHFFFAOYSA-N 0 0 210.277 1.951 10 0 BDAERN COC[C@@H](C)C(=O)N1CCS[C@@H](C(C)C)C1 ZINC000174283009 134280119 /nfs/dbraw/zinc/28/01/19/134280119.db2.gz WCFVWEFOSGCXMB-GHMZBOCLSA-N 0 0 245.388 1.869 10 0 BDAERN CC(=O)c1cccc(-c2ncnn2C)c1 ZINC000307483741 491133621 /nfs/dbraw/zinc/13/36/21/491133621.db2.gz AKNHSIRRCNMLRP-UHFFFAOYSA-N 0 0 201.229 1.685 10 0 BDAERN O=C([O-])[C@@H]1CCS[C@@H]([C@H]2CCSC2)[NH2+]1 ZINC000300233387 358589403 /nfs/dbraw/zinc/58/94/03/358589403.db2.gz PZHYZSYSVUCUPM-FXQIFTODSA-N 0 0 233.358 1.245 10 0 BDAERN Cc1ccc([C@H](C)NC(=O)NCCCO)o1 ZINC000047598294 358594333 /nfs/dbraw/zinc/59/43/33/358594333.db2.gz VXSHQTCCJARUGO-VIFPVBQESA-N 0 0 226.276 1.331 10 0 BDAERN COCCN(CC(C)C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000129742439 358594648 /nfs/dbraw/zinc/59/46/48/358594648.db2.gz YURHALOFKLIFOQ-NEPJUHHUSA-N 0 0 243.347 1.685 10 0 BDAERN NC(=O)c1ccc(NC2CCCC2)c(N)c1 ZINC000035330645 181298275 /nfs/dbraw/zinc/29/82/75/181298275.db2.gz BOYSHXDVCULFNY-UHFFFAOYSA-N 0 0 219.288 1.722 10 0 BDAERN CCOC(=O)CNC(=O)[C@@H]1C[C@@H]1c1ccco1 ZINC000049376917 358685409 /nfs/dbraw/zinc/68/54/09/358685409.db2.gz HZUYLBWUHUZXJV-DTWKUNHWSA-N 0 0 237.255 1.062 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)Nc2nncs2)O1 ZINC000133071143 358744342 /nfs/dbraw/zinc/74/43/42/358744342.db2.gz XWDQZULSEDSUMZ-PHDIDXHHSA-N 0 0 213.262 1.044 10 0 BDAERN Cc1c(Cl)[nH]c(=O)n(CC(C)C)c1=O ZINC000160810698 358746529 /nfs/dbraw/zinc/74/65/29/358746529.db2.gz ZPGWYGSNTGGRBU-UHFFFAOYSA-N 0 0 216.668 1.154 10 0 BDAERN CC[C@@H](O)C(=O)Nc1cnc(C)s1 ZINC000306148079 358758188 /nfs/dbraw/zinc/75/81/88/358758188.db2.gz BCMBGNFVCVNXLF-ZCFIWIBFSA-N 0 0 200.263 1.161 10 0 BDAERN CC[C@H](O)C(=O)Nc1cnc(C)s1 ZINC000306148075 358758200 /nfs/dbraw/zinc/75/82/00/358758200.db2.gz BCMBGNFVCVNXLF-LURJTMIESA-N 0 0 200.263 1.161 10 0 BDAERN CCC(C)(C)n1c(=O)cc(Cl)[nH]c1=O ZINC000160812828 358763476 /nfs/dbraw/zinc/76/34/76/358763476.db2.gz LCAHMIHULQMJRK-UHFFFAOYSA-N 0 0 216.668 1.335 10 0 BDAERN 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O[C@@H]1COC[C@H]1Nc1cccc(Cl)c1 ZINC000037878613 183211479 /nfs/dbraw/zinc/21/14/79/183211479.db2.gz YCEPRKGRKNFPPN-NXEZZACHSA-N 0 0 213.664 1.512 10 0 BDAERN CCCN(CC(=O)NC)c1ccc(C)cc1N ZINC000042405907 169096242 /nfs/dbraw/zinc/09/62/42/169096242.db2.gz JVNOBZZPFJXOCU-UHFFFAOYSA-N 0 0 235.331 1.540 10 0 BDAERN CCCN(CC(=O)NCC)c1cccc(N)c1 ZINC000063112923 169096614 /nfs/dbraw/zinc/09/66/14/169096614.db2.gz DUAKHTAYMQIEQO-UHFFFAOYSA-N 0 0 235.331 1.621 10 0 BDAERN CCCN(CC(=O)OCC)C(=O)[C@H](C)COC ZINC000103383783 169101304 /nfs/dbraw/zinc/10/13/04/169101304.db2.gz VRILIBYRVUDWFF-SNVBAGLBSA-N 0 0 245.319 1.071 10 0 BDAERN O[C@H]1CCN(c2ccc(Br)nc2)C1 ZINC000072193029 183240212 /nfs/dbraw/zinc/24/02/12/183240212.db2.gz BMJSKZRPPSCOHK-QMMMGPOBSA-N 0 0 243.104 1.415 10 0 BDAERN O[C@H]1CCC[C@@H](Nc2cncc(Cl)n2)C1 ZINC000301090411 183235801 /nfs/dbraw/zinc/23/58/01/183235801.db2.gz NRHWMVMAVYCNBO-SFYZADRCSA-N 0 0 227.695 1.845 10 0 BDAERN Oc1cnc2[nH]cc(-c3cn[nH]c3)c2c1 ZINC000034983745 183305590 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/nfs/dbraw/zinc/54/86/68/183548668.db2.gz XEOMHLIFHUBPRV-IVZWLZJFSA-N 0 0 244.302 1.367 10 0 BDAERN CC(C)(C)OC(=O)NC[C@H](O)C(C)(C)C ZINC000039094085 166662548 /nfs/dbraw/zinc/66/25/48/166662548.db2.gz SNUHPBDOMJLBAW-QMMMGPOBSA-N 0 0 217.309 1.918 10 0 BDAERN CCC[C@H]1C[C@@H]1NC(=O)c1cncc(O)c1 ZINC000231694729 169533672 /nfs/dbraw/zinc/53/36/72/169533672.db2.gz GISPIHUGFCSCPB-KWQFWETISA-N 0 0 220.272 1.706 10 0 BDAERN CCCc1cc(-c2nc(N)n[nH]2)ccn1 ZINC000029396690 169562050 /nfs/dbraw/zinc/56/20/50/169562050.db2.gz CEKSCJZRWQRVJO-UHFFFAOYSA-N 0 0 203.249 1.401 10 0 BDAERN CC(C)(C)OC(=O)[C@@]1(C(=O)[O-])CC=CC[C@H]1[NH3+] ZINC000071791223 166674341 /nfs/dbraw/zinc/67/43/41/166674341.db2.gz SPHSRRJCPKPNCW-PELKAZGASA-N 0 0 241.287 1.076 10 0 BDAERN CCCc1ccccc1N[C@H]1COC[C@@H]1O ZINC000049556239 169579458 /nfs/dbraw/zinc/57/94/58/169579458.db2.gz WYDNMISNTWVWJX-STQMWFEESA-N 0 0 221.300 1.811 10 0 BDAERN CCCc1nnc(NC[C@@H](C)CCO)s1 ZINC000301686553 169598749 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/nfs/dbraw/zinc/94/98/96/383949896.db2.gz WJVZWFCEQLNBGR-UHFFFAOYSA-N 0 0 213.034 1.088 10 0 BDAERN O=C1c2cccnc2N(Cc2ccccc2)C1=O ZINC000089222028 383950307 /nfs/dbraw/zinc/95/03/07/383950307.db2.gz BKROKLKPKFQPKQ-UHFFFAOYSA-N 0 0 238.246 1.811 10 0 BDAERN O=c1[nH]ccc2c(Cc3ccccc3)[nH]nc21 ZINC000089223174 383952176 /nfs/dbraw/zinc/95/21/76/383952176.db2.gz PGNKIBGUCNSFMJ-UHFFFAOYSA-N 0 0 225.251 1.842 10 0 BDAERN COC(=O)c1cc2sc(N)nc2cn1 ZINC000089229251 383952639 /nfs/dbraw/zinc/95/26/39/383952639.db2.gz DWQFUBMPDULNGL-UHFFFAOYSA-N 0 0 209.230 1.060 10 0 BDAERN COc1ccc(C#N)c([N+](=O)[O-])c1C=O ZINC000575649321 383961319 /nfs/dbraw/zinc/96/13/19/383961319.db2.gz RAPNUNFKESIVMY-UHFFFAOYSA-N 0 0 206.157 1.288 10 0 BDAERN COC(=O)[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C ZINC000113154974 383970998 /nfs/dbraw/zinc/97/09/98/383970998.db2.gz WONWFUGZCJWLGL-IUCAKERBSA-N 0 0 243.303 1.805 10 0 BDAERN CCc1cc(C(N)=O)cc(C#N)c1[N+](=O)[O-] ZINC000575650124 384024252 /nfs/dbraw/zinc/02/42/52/384024252.db2.gz 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384230963 /nfs/dbraw/zinc/23/09/63/384230963.db2.gz BGWYCJJUUANAQU-UHFFFAOYSA-N 0 0 214.286 1.015 10 0 BDAERN Cc1nnc([C@H]2CCCCN2Cc2ccon2)[nH]1 ZINC000408473334 384227672 /nfs/dbraw/zinc/22/76/72/384227672.db2.gz QEYRRONKGSWFRK-LLVKDONJSA-N 0 0 247.302 1.828 10 0 BDAERN Cc1c(CNc2ccc(N(C)C)nc2)cnn1C ZINC000093649586 384256989 /nfs/dbraw/zinc/25/69/89/384256989.db2.gz SKNBFNJNCCEONI-UHFFFAOYSA-N 0 0 245.330 1.802 10 0 BDAERN CCCCC(=O)NC(=O)C1(N)CCCC1 ZINC000142584288 384306998 /nfs/dbraw/zinc/30/69/98/384306998.db2.gz RPGMTFLTDXLNQY-UHFFFAOYSA-N 0 0 212.293 1.091 10 0 BDAERN CC(C)C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000083550258 384309712 /nfs/dbraw/zinc/30/97/12/384309712.db2.gz HMLYSYPAKWTXKP-GHMZBOCLSA-N 0 0 210.321 1.338 10 0 BDAERN O=C1NC[C@H](C(F)(F)F)O[C@@H]1C1CCCC1 ZINC000074942683 384314365 /nfs/dbraw/zinc/31/43/65/384314365.db2.gz RNPNEXYLOIHDIR-HTQZYQBOSA-N 0 0 237.221 1.623 10 0 BDAERN Brc1nnc(C[C@H]2CCCO2)o1 ZINC000157822506 384315618 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IQWMSJRIVHXQCF-NSHDSACASA-N 0 0 223.247 1.482 10 0 BDAERN CC(=O)N1CCC[C@H]1CNC(F)(F)F ZINC000095082853 384360557 /nfs/dbraw/zinc/36/05/57/384360557.db2.gz YILUYUDHUYTGOH-ZETCQYMHSA-N 0 0 210.199 1.107 10 0 BDAERN Cc1cc(C(F)(F)F)cc(=O)n1[C@H](C)C(N)=O ZINC000095371234 384371101 /nfs/dbraw/zinc/37/11/01/384371101.db2.gz LOOKRUVKEXOHGN-ZCFIWIBFSA-N 0 0 248.204 1.222 10 0 BDAERN CSc1cc(C(=O)N[C@@H]2C[C@@H]2C)ccn1 ZINC000075508049 384326447 /nfs/dbraw/zinc/32/64/47/384326447.db2.gz XCFFLKRMQCRDHQ-IONNQARKSA-N 0 0 222.313 1.942 10 0 BDAERN Cc1ccc([C@@H](C)NC(=O)c2nnc[nH]2)c(C)c1 ZINC000095039522 384326367 /nfs/dbraw/zinc/32/63/67/384326367.db2.gz WOGNVUZXWJTJJW-SNVBAGLBSA-N 0 0 244.298 1.913 10 0 BDAERN [NH3+]CCc1c[nH]c2c1cccc2C(=O)[O-] ZINC000044396853 384330107 /nfs/dbraw/zinc/33/01/07/384330107.db2.gz MYBUOXUYPOBGEW-UHFFFAOYSA-N 0 0 204.229 1.367 10 0 BDAERN c1ccc2c(c1)OCC[C@@H]2c1nn[nH]n1 ZINC000083791489 384331279 /nfs/dbraw/zinc/33/12/79/384331279.db2.gz NZCJROAOJOJPTJ-QMMMGPOBSA-N 0 0 202.217 1.114 10 0 BDAERN CO[C@H](C)CCC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401564689 533059749 /nfs/dbraw/zinc/05/97/49/533059749.db2.gz AGNYBMLAWPBGOA-GMTAPVOTSA-N 0 0 229.320 1.031 10 0 BDAERN COC(=N)c1ccc(S(C)(=O)=O)cc1 ZINC000077305534 384403206 /nfs/dbraw/zinc/40/32/06/384403206.db2.gz RIZGXVDWDHHGMB-UHFFFAOYSA-N 0 0 213.258 1.062 10 0 BDAERN CO[C@H]1C=C[C@@H](COC(=O)C(C)(C)C)O1 ZINC000095930117 384409870 /nfs/dbraw/zinc/40/98/70/384409870.db2.gz XTZPNFBYAUVGOC-DTWKUNHWSA-N 0 0 214.261 1.503 10 0 BDAERN COc1ccc(CO)c(OC(F)F)c1F ZINC000575660713 384411155 /nfs/dbraw/zinc/41/11/55/384411155.db2.gz YUWMNWDOZLRPFU-UHFFFAOYSA-N 0 0 222.162 1.928 10 0 BDAERN COc1cc(CO)c(OC(F)F)cc1O ZINC000575662743 384422824 /nfs/dbraw/zinc/42/28/24/384422824.db2.gz GLCJLTFUMQHTMA-UHFFFAOYSA-N 0 0 220.171 1.495 10 0 BDAERN c1ccc2sc(C3=NCCN3)nc2c1 ZINC000045238032 384382525 /nfs/dbraw/zinc/38/25/25/384382525.db2.gz XFNFKWIPBVJAFP-UHFFFAOYSA-N 0 0 203.270 1.646 10 0 BDAERN CC(=O)c1cc2[nH]c(=O)sc2cc1F 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/nfs/dbraw/zinc/54/21/52/176542152.db2.gz BSTVXWMQZPHHPP-CQSZACIVSA-N 0 0 246.310 1.626 10 0 BDAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)c1ccccc1 ZINC000229007830 176563819 /nfs/dbraw/zinc/56/38/19/176563819.db2.gz GKZBMZYRPIOKMZ-WCQYABFASA-N 0 0 249.310 1.010 10 0 BDAERN C[C@H](C(=O)Nc1ccc(F)c(N)c1)[S@](C)=O ZINC000040972167 176579211 /nfs/dbraw/zinc/57/92/11/176579211.db2.gz DCUDNZODADKLPB-ADNUTGFCSA-N 0 0 244.291 1.113 10 0 BDAERN C[C@H](CC1CC1)NS(=O)(=O)NC1CCCC1 ZINC000329853984 176613846 /nfs/dbraw/zinc/61/38/46/176613846.db2.gz SIZBDCFZXFUYMJ-SECBINFHSA-N 0 0 246.376 1.542 10 0 BDAERN C[C@H](CNc1cc(F)c(F)c(F)c1)C(N)=O ZINC000061096141 176686089 /nfs/dbraw/zinc/68/60/89/176686089.db2.gz IUZCPDULGNFIAC-RXMQYKEDSA-N 0 0 232.205 1.637 10 0 BDAERN C[C@H](CNc1ccc(F)cc1F)C(N)=O ZINC000037227332 176686627 /nfs/dbraw/zinc/68/66/27/176686627.db2.gz RLQQSEDQUWMMBS-ZCFIWIBFSA-N 0 0 214.215 1.498 10 0 BDAERN C[C@H](NC(=O)NCc1ccccn1)[C@@H]1CCCO1 ZINC000047596332 176802647 /nfs/dbraw/zinc/80/26/47/176802647.db2.gz OGZSLTFGJHYLDZ-JQWIXIFHSA-N 0 0 249.314 1.448 10 0 BDAERN C[C@H](NC(=O)N[C@H]1C[C@@H]1C)c1cnn(C)c1 ZINC000266682540 176805217 /nfs/dbraw/zinc/80/52/17/176805217.db2.gz CYBNBSQWJGDGFZ-NRPADANISA-N 0 0 222.292 1.189 10 0 BDAERN C[C@H](NC(=O)Nc1ccon1)[C@H]1CCCO1 ZINC000180495496 176806536 /nfs/dbraw/zinc/80/65/36/176806536.db2.gz HYVNAPIWQRAUDE-JGVFFNPUSA-N 0 0 225.248 1.364 10 0 BDAERN C[C@H](NC(=O)[C@H]1[C@@H](C)C1(F)F)c1cn[nH]c1 ZINC000408230680 176815250 /nfs/dbraw/zinc/81/52/50/176815250.db2.gz CNCIIKXIKSRZDN-GKROBHDKSA-N 0 0 229.230 1.488 10 0 BDAERN C[C@@H](O)[C@H](C)Nc1nc(C2CC2)ns1 ZINC000306801264 176938862 /nfs/dbraw/zinc/93/88/62/176938862.db2.gz QTIUSPARRYHYME-NTSWFWBYSA-N 0 0 213.306 1.597 10 0 BDAERN C[C@H](O)CCN1CC(F)(F)C(F)(F)C1 ZINC000306234868 176960745 /nfs/dbraw/zinc/96/07/45/176960745.db2.gz NKHNLXASUYJEFJ-LURJTMIESA-N 0 0 215.190 1.344 10 0 BDAERN C[C@H](O)[C@@H](N)c1nc(Cc2ccccc2)no1 ZINC000021519753 177006946 /nfs/dbraw/zinc/00/69/46/177006946.db2.gz JQKZJRUUWPAQAZ-GZMMTYOYSA-N 0 0 233.271 1.041 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)c1cc(Cl)c[nH]1 ZINC000307450788 177010877 /nfs/dbraw/zinc/01/08/77/177010877.db2.gz RSPQCBCCYRUIMC-WDSKDSINSA-N 0 0 216.668 1.167 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)c1ccc(Cl)s1 ZINC000307018217 177011062 /nfs/dbraw/zinc/01/10/62/177011062.db2.gz WVDKBBFLUWSPEW-WDSKDSINSA-N 0 0 233.720 1.901 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)NCc1ccccc1 ZINC000307019752 177011184 /nfs/dbraw/zinc/01/11/84/177011184.db2.gz SIDVHTVJOSQSPD-UWVGGRQHSA-N 0 0 222.288 1.255 10 0 BDAERN C[C@H](O)[C@H](C)Nc1nc(C2CC2)ns1 ZINC000306801267 177012404 /nfs/dbraw/zinc/01/24/04/177012404.db2.gz QTIUSPARRYHYME-WDSKDSINSA-N 0 0 213.306 1.597 10 0 BDAERN C[C@H](O)[C@H](C)SC[C@H](O)C(C)(C)C ZINC000336644667 177013089 /nfs/dbraw/zinc/01/30/89/177013089.db2.gz QYZIWWGLXMAVLA-CIUDSAMLSA-N 0 0 206.351 1.896 10 0 BDAERN C[C@H](O)c1cc2[nH]c(=O)[nH]c2cc1Cl ZINC000058118085 177016613 /nfs/dbraw/zinc/01/66/13/177016613.db2.gz KRRUEKFFGDPZMP-BYPYZUCNSA-N 0 0 212.636 1.563 10 0 BDAERN C[C@H](O)c1ccc(NC(=O)[C@H]2CCCO2)cc1 ZINC000035646088 177017317 /nfs/dbraw/zinc/01/73/17/177017317.db2.gz DZAGYPFCVCMBGL-JOYOIKCWSA-N 0 0 235.283 1.857 10 0 BDAERN C[C@H](O)c1ncccc1Br ZINC000125443044 177019555 /nfs/dbraw/zinc/01/95/55/177019555.db2.gz XEBDEXIOOONSJK-YFKPBYRVSA-N 0 0 202.051 1.897 10 0 BDAERN C[C@H](Oc1ccc(CO)cc1)C(=O)NC1CC1 ZINC000020297278 177022505 /nfs/dbraw/zinc/02/25/05/177022505.db2.gz SOVFTHYUNLJBBV-VIFPVBQESA-N 0 0 235.283 1.225 10 0 BDAERN C[C@H](Oc1ccccc1C[NH2+]C1CC1)C(=O)[O-] ZINC000043624131 177024326 /nfs/dbraw/zinc/02/43/26/177024326.db2.gz OLKPPVZBVPTVNP-VIFPVBQESA-N 0 0 235.283 1.791 10 0 BDAERN C[C@H](c1ccccc1N)N1CCNC1=O ZINC000037178229 177043085 /nfs/dbraw/zinc/04/30/85/177043085.db2.gz JGNKEWOJXJDLHN-MRVPVSSYSA-N 0 0 205.261 1.355 10 0 BDAERN C[C@H](c1nncn1C)N1Cc2cccc(N)c2C1 ZINC000050421889 177054307 /nfs/dbraw/zinc/05/43/07/177054307.db2.gz DZLIBUMALVMMPJ-SECBINFHSA-N 0 0 243.314 1.474 10 0 BDAERN C[C@H]1CC(=O)N(Cc2ccc(C(N)=S)cc2)C1 ZINC000062816770 177061656 /nfs/dbraw/zinc/06/16/56/177061656.db2.gz FQSUUCPAGPYSQW-VIFPVBQESA-N 0 0 248.351 1.689 10 0 BDAERN C[C@@H](O)c1ccccc1N1C(=O)C[C@H](C)C1=O ZINC000103342872 177062343 /nfs/dbraw/zinc/06/23/43/177062343.db2.gz YAQRMEJXPKNLSZ-DTWKUNHWSA-N 0 0 233.267 1.639 10 0 BDAERN C[C@H]1CCCCN1C(=O)CNCc1ccco1 ZINC000045919660 177071848 /nfs/dbraw/zinc/07/18/48/177071848.db2.gz GDCLDNJOHXFSSE-NSHDSACASA-N 0 0 236.315 1.770 10 0 BDAERN C[C@H]1CCCCN1Cc1nnc(N)s1 ZINC000036239341 177078671 /nfs/dbraw/zinc/07/86/71/177078671.db2.gz XFEAGDCWBUGCBO-ZETCQYMHSA-N 0 0 212.322 1.495 10 0 BDAERN C[C@H]1CCCC[C@@H]1NC(=O)c1c[nH]nc1N ZINC000036939679 177082739 /nfs/dbraw/zinc/08/27/39/177082739.db2.gz PSZLKKFYDIHNJP-CBAPKCEASA-N 0 0 222.292 1.300 10 0 BDAERN C[C@H]1CCCC[C@H]1N(C)c1ccc(CO)nn1 ZINC000042609796 177087051 /nfs/dbraw/zinc/08/70/51/177087051.db2.gz LTHMCDGLPNVBCT-CMPLNLGQSA-N 0 0 235.331 1.984 10 0 BDAERN C[C@H]1CCCN1C(=O)c1n[nH]c2ccc(N)cc21 ZINC000037909668 177109203 /nfs/dbraw/zinc/10/92/03/177109203.db2.gz CWKZMWNYFAQJRW-QMMMGPOBSA-N 0 0 244.298 1.770 10 0 BDAERN C[C@H]1CCCN1c1cc2c(cc1N)CC(=O)N2 ZINC000037910162 177112309 /nfs/dbraw/zinc/11/23/09/177112309.db2.gz QZPVLSKOSYCMIB-QMMMGPOBSA-N 0 0 231.299 1.752 10 0 BDAERN C[C@H]1CCC[C@@]2(CSC(NCC(N)=O)=N2)C1 ZINC000053098668 177128701 /nfs/dbraw/zinc/12/87/01/177128701.db2.gz TWNSPPGSOQVZJG-KWQFWETISA-N 0 0 241.360 1.113 10 0 BDAERN C[C@H]1CCN(C(=O)N2CC[C@H](O)C(C)(C)C2)C1 ZINC000336572675 177149337 /nfs/dbraw/zinc/14/93/37/177149337.db2.gz KDJBIZTTZPAQOW-QWRGUYRKSA-N 0 0 240.347 1.541 10 0 BDAERN C[C@H]1CCN(C(=O)c2sccc2N)C1 ZINC000040716721 177157813 /nfs/dbraw/zinc/15/78/13/177157813.db2.gz APHRVQVADZCAMR-ZETCQYMHSA-N 0 0 210.302 1.812 10 0 BDAERN C[C@H]1CCN(c2ccc(N)c(C(N)=O)c2)C1 ZINC000041084561 177171350 /nfs/dbraw/zinc/17/13/50/177171350.db2.gz AEMFRUSEGWEFDI-QMMMGPOBSA-N 0 0 219.288 1.214 10 0 BDAERN C[C@H]1CCN(c2noc(C(C)(C)C)n2)C[C@H]1O ZINC000302163233 177172696 /nfs/dbraw/zinc/17/26/96/177172696.db2.gz QDCHIMNNKJTHIO-DTWKUNHWSA-N 0 0 239.319 1.574 10 0 BDAERN C[C@H]1CC[C@H](C(=O)Nc2ccncc2)O1 ZINC000124530880 177197542 /nfs/dbraw/zinc/19/75/42/177197542.db2.gz MXPUUJLPPDRHRH-WCBMZHEXSA-N 0 0 206.245 1.588 10 0 BDAERN C[C@H]1CC[C@H](C)N1N1C[C@@H](C)O[C@H](C)C1 ZINC000019173140 177200277 /nfs/dbraw/zinc/20/02/77/177200277.db2.gz FXKXBIAHDIFSPF-NNYUYHANSA-N 0 0 212.337 1.883 10 0 BDAERN C[C@H]1CC[C@H](N2CCS(=O)CC2)C1 ZINC000306691915 177203555 /nfs/dbraw/zinc/20/35/55/177203555.db2.gz OSEQBAMQBHKYKM-UWVGGRQHSA-N 0 0 201.335 1.239 10 0 BDAERN C[C@@H]1CN(C(=O)Nc2cccc(N)c2)C[C@H](C)O1 ZINC000020561383 177221456 /nfs/dbraw/zinc/22/14/56/177221456.db2.gz UDEHVBRVGRCZJG-AOOOYVTPSA-N 0 0 249.314 1.910 10 0 BDAERN C[C@H]1CN(C(=O)Nc2ccon2)CCS1 ZINC000183560800 177221463 /nfs/dbraw/zinc/22/14/63/177221463.db2.gz WHNVADSMAYWWAK-ZETCQYMHSA-N 0 0 227.289 1.644 10 0 BDAERN C[C@H]1CN(C(=O)OC(C)(C)C)[S@@](=O)O1 ZINC000095616963 177222301 /nfs/dbraw/zinc/22/23/01/177222301.db2.gz WYOFEDHKWWPTQR-DXRPGJJCSA-N 0 0 221.278 1.221 10 0 BDAERN C[C@H]1CN(C(=O)[C@H]2CCCCO2)CCS1 ZINC000122480292 177224695 /nfs/dbraw/zinc/22/46/95/177224695.db2.gz ZRUIRQUBXPQBCF-VHSXEESVSA-N 0 0 229.345 1.519 10 0 BDAERN C[C@H]1CN(C(=O)c2cccn2C)CCS1 ZINC000171573353 177228028 /nfs/dbraw/zinc/22/80/28/177228028.db2.gz PFZPNDGGTQECNU-VIFPVBQESA-N 0 0 224.329 1.603 10 0 BDAERN C[C@@H]1CN(N=O)C[C@H](C)N1C(=O)c1ccccc1 ZINC000006031202 177273012 /nfs/dbraw/zinc/27/30/12/177273012.db2.gz FDCJUXDANKKYRM-PHIMTYICSA-N 0 0 247.298 1.903 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)/C=C/c1cccnc1 ZINC000131056711 177297411 /nfs/dbraw/zinc/29/74/11/177297411.db2.gz HMOXMSIQALKQSY-MTJJXUSZSA-N 0 0 246.310 1.731 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)/C=C/c1ccncn1 ZINC000181994668 177297487 /nfs/dbraw/zinc/29/74/87/177297487.db2.gz XKCMKOHWZAYKSN-VMDCKITASA-N 0 0 247.298 1.126 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc(Cl)c[nH]1 ZINC000155118819 177298444 /nfs/dbraw/zinc/29/84/44/177298444.db2.gz HIVQJRYFXKQADV-OCAPTIKFSA-N 0 0 242.706 1.918 10 0 BDAERN C[C@H]1COC[C@H](C)N1C(=O)[C@@H](O)c1ccccc1 ZINC000119035228 177299027 /nfs/dbraw/zinc/29/90/27/177299027.db2.gz JDGYUQVLOPZYTE-GVXVVHGQSA-N 0 0 249.310 1.356 10 0 BDAERN C[C@@H]1C[C@H](C)CN1C(=O)c1cnn2ccncc12 ZINC000329416458 177319325 /nfs/dbraw/zinc/31/93/25/177319325.db2.gz FRTNONCQSKHEJL-VHSXEESVSA-N 0 0 244.298 1.600 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)NCc1cccnc1 ZINC000170835470 177346956 /nfs/dbraw/zinc/34/69/56/177346956.db2.gz FZTSHZXXNGYCFH-WPRPVWTQSA-N 0 0 205.261 1.289 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cc(Cl)ccn1 ZINC000052288448 177348383 /nfs/dbraw/zinc/34/83/83/177348383.db2.gz RSIFYGKBQRMUNS-XPUUQOCRSA-N 0 0 210.664 1.873 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cccc(F)c1N ZINC000054213185 177349272 /nfs/dbraw/zinc/34/92/72/177349272.db2.gz FVIKKXWGQXETTI-RCOVLWMOSA-N 0 0 208.236 1.546 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1ccc2c(c1)OCCCO2 ZINC000171064428 177349288 /nfs/dbraw/zinc/34/92/88/177349288.db2.gz XYAXNKAFGICSIK-ONGXEEELSA-N 0 0 247.294 1.986 10 0 BDAERN C[C@H]1C[C@@H]1Nc1nccn(C(F)F)c1=O ZINC000288966230 177350613 /nfs/dbraw/zinc/35/06/13/177350613.db2.gz UDFBNKWGSDIIHG-WDSKDSINSA-N 0 0 215.203 1.459 10 0 BDAERN C[C@H]1C[C@@H]1Nc1ccc(S(C)(=O)=O)cc1N ZINC000052274042 177350629 /nfs/dbraw/zinc/35/06/29/177350629.db2.gz POOBPPWOUNEHNE-CPCISQLKSA-N 0 0 240.328 1.493 10 0 BDAERN C[C@H]1C[C@@H]1Nc1ncnc2c1NC(=O)CS2 ZINC000377463196 177350783 /nfs/dbraw/zinc/35/07/83/177350783.db2.gz IAJQBZCPCWAWFF-WDSKDSINSA-N 0 0 236.300 1.341 10 0 BDAERN C[C@H]1C[C@@H]1Nc1nccnc1OC(F)F ZINC000288816031 177350919 /nfs/dbraw/zinc/35/09/19/177350919.db2.gz HTOSHIJLXLMQFH-WDSKDSINSA-N 0 0 215.203 1.898 10 0 BDAERN C[C@H]1C[C@H](NCc2ccccc2)C(=O)O1 ZINC000095562680 177370022 /nfs/dbraw/zinc/37/00/22/177370022.db2.gz NIOBPIAMIXKIMX-ONGXEEELSA-N 0 0 205.257 1.480 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)Cc1noc2ccccc12 ZINC000075525466 177383188 /nfs/dbraw/zinc/38/31/88/177383188.db2.gz TZAZIHKORKTUDM-WCBMZHEXSA-N 0 0 230.267 1.895 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)COc1ccc(F)cc1 ZINC000075530576 177383696 /nfs/dbraw/zinc/38/36/96/177383696.db2.gz GBVOAHKUXBLLBY-GZMMTYOYSA-N 0 0 223.247 1.729 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(Cl)nc1 ZINC000076075512 177383915 /nfs/dbraw/zinc/38/39/15/177383915.db2.gz LYIKXRXREXNXJT-IONNQARKSA-N 0 0 239.706 1.943 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)Nc1nc2ccccn2n1 ZINC000184399469 177384123 /nfs/dbraw/zinc/38/41/23/177384123.db2.gz NQBNRAZEDDNALR-JGVFFNPUSA-N 0 0 231.259 1.259 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000171060278 177384555 /nfs/dbraw/zinc/38/45/55/177384555.db2.gz CYIMWPKJHBTZJT-QPUJVOFHSA-N 0 0 244.294 1.710 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cc(-c2cccnc2)on1 ZINC000171051619 177384978 /nfs/dbraw/zinc/38/49/78/177384978.db2.gz YNJOVVUKOKTVRY-WCBMZHEXSA-N 0 0 243.266 1.875 10 0 BDAERN C[C@H]1Cc2ccccc2N1CC[C@H]([NH3+])C(=O)[O-] ZINC000062437311 177390586 /nfs/dbraw/zinc/39/05/86/177390586.db2.gz YOPJCSYNVHBELU-ONGXEEELSA-N 0 0 234.299 1.240 10 0 BDAERN C[C@H]1NC(=O)CC[C@H]1Nc1ccnc(Cl)c1 ZINC000281666996 177394025 /nfs/dbraw/zinc/39/40/25/177394025.db2.gz PHERWCSACHMTQK-VXNVDRBHSA-N 0 0 239.706 1.814 10 0 BDAERN C[C@H]1OCCC[C@@H]1C(=O)Oc1cnn(C)c1 ZINC000191931195 177397656 /nfs/dbraw/zinc/39/76/56/177397656.db2.gz MIOXPMQZFURHNU-SCZZXKLOSA-N 0 0 224.260 1.141 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)c1cscn1 ZINC000134264437 177406501 /nfs/dbraw/zinc/40/65/01/177406501.db2.gz YCQQQHIOOLNQOC-RNFRBKRXSA-N 0 0 212.274 1.050 10 0 BDAERN Cc1[nH]ccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000178844417 177523308 /nfs/dbraw/zinc/52/33/08/177523308.db2.gz UTBJFZASIRPEDB-IUCAKERBSA-N 0 0 222.288 1.573 10 0 BDAERN Cc1[nH]nc(C(=O)N2[C@H](C)COC[C@H]2C)c1C ZINC000265865485 177535175 /nfs/dbraw/zinc/53/51/75/177535175.db2.gz HSTIRXINEBXNJV-HTQZYQBOSA-N 0 0 237.303 1.276 10 0 BDAERN 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BDAERN Cc1nc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)no1 ZINC000300710987 487525054 /nfs/dbraw/zinc/52/50/54/487525054.db2.gz LYQLRRKGLOHRIY-AYMMMOKOSA-N 0 0 221.260 1.040 10 0 BDAERN Cc1ccc(N2C[C@@H]3CCCC[N@H+]3C[C@@H]2C)nn1 ZINC000663630637 488072809 /nfs/dbraw/zinc/07/28/09/488072809.db2.gz XJBKJWCPYVTUME-STQMWFEESA-N 0 0 246.358 1.848 10 0 BDAERN C[C@@H]1C[N@H+](C[C@H]2CCC[C@@H](O)C2)CCC1=O ZINC000390286593 488145756 /nfs/dbraw/zinc/14/57/56/488145756.db2.gz XAMJNPKDYLUTEE-GRYCIOLGSA-N 0 0 225.332 1.448 10 0 BDAERN CC(C)[C@H](C)[N@@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000085618257 488191128 /nfs/dbraw/zinc/19/11/28/488191128.db2.gz ADHKIIIPOWOKGL-VHSXEESVSA-N 0 0 215.293 1.206 10 0 BDAERN Cc1ccc(N[C@H]2CCCC[C@H]2CO)nn1 ZINC000231325650 488196850 /nfs/dbraw/zinc/19/68/50/488196850.db2.gz MUORXEKMGCRVDW-QWRGUYRKSA-N 0 0 221.304 1.748 10 0 BDAERN OC[C@H]1CCCC[C@@H]1Nc1cnccn1 ZINC000231325581 488196992 /nfs/dbraw/zinc/19/69/92/488196992.db2.gz MGHGFDAAHADUIH-ZJUUUORDSA-N 0 0 207.277 1.440 10 0 BDAERN Cc1ccc(N2C[C@H](O)CC[C@@H]2C)nn1 ZINC000399242842 488228973 /nfs/dbraw/zinc/22/89/73/488228973.db2.gz HNCAZCFHEKRADL-VHSXEESVSA-N 0 0 207.277 1.135 10 0 BDAERN O=C(Cc1ccncc1)N[C@@H]1CCC[C@H](O)C1 ZINC000679443842 488351806 /nfs/dbraw/zinc/35/18/06/488351806.db2.gz OBLVKLSLGZXMCQ-NEPJUHHUSA-N 0 0 234.299 1.044 10 0 BDAERN O=C(Cc1ccncc1)N[C@@H]1CCC[C@@H](O)C1 ZINC000679443846 488351971 /nfs/dbraw/zinc/35/19/71/488351971.db2.gz OBLVKLSLGZXMCQ-VXGBXAGGSA-N 0 0 234.299 1.044 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N(CCCO)C1CC1 ZINC000404246370 490056238 /nfs/dbraw/zinc/05/62/38/490056238.db2.gz IMDFEWHPXVSFRH-ZYHUDNBSSA-N 0 0 225.332 1.796 10 0 BDAERN CCCCN(CCCC)C(=O)[C@@H]1CNC(=O)C1 ZINC000110350342 490105447 /nfs/dbraw/zinc/10/54/47/490105447.db2.gz GLRWJYOIRLGFOF-NSHDSACASA-N 0 0 240.347 1.551 10 0 BDAERN O=C1NCC[C@H]1[NH2+]Cc1ccc(C2CC2)cc1 ZINC000682889651 490117125 /nfs/dbraw/zinc/11/71/25/490117125.db2.gz YWRZEMHLVYXMMB-CYBMUJFWSA-N 0 0 230.311 1.542 10 0 BDAERN C[C@H]1CCC[C@@H]1C(=O)N(CCCO)C1CC1 ZINC000404246365 490119483 /nfs/dbraw/zinc/11/94/83/490119483.db2.gz IMDFEWHPXVSFRH-JQWIXIFHSA-N 0 0 225.332 1.796 10 0 BDAERN CC(C)c1nccnc1N[C@@H]1CCNC(=O)CC1 ZINC000665750364 490208283 /nfs/dbraw/zinc/20/82/83/490208283.db2.gz YULPTECUTOKJJP-JTQLQIEISA-N 0 0 248.330 1.681 10 0 BDAERN C[C@@H](N[C@@H]1CCC[C@H]1O)c1csnn1 ZINC000307068478 490311257 /nfs/dbraw/zinc/31/12/57/490311257.db2.gz WHNAKUPZRFJPQG-ZXFLCMHBSA-N 0 0 213.306 1.102 10 0 BDAERN CCC[C@@H]([NH3+])c1cn(Cc2nccn2CC)nn1 ZINC000229954066 490372063 /nfs/dbraw/zinc/37/20/63/490372063.db2.gz DDWDDLOPNJJCNF-SNVBAGLBSA-N 0 0 248.334 1.343 10 0 BDAERN CO[C@]1(C(=O)N[C@@H](C)C2CCC2)CCOC1 ZINC000401678842 490583275 /nfs/dbraw/zinc/58/32/75/490583275.db2.gz CQACLWROUCXUCN-JOYOIKCWSA-N 0 0 227.304 1.097 10 0 BDAERN Cc1nc2c([nH]1)C[C@H](C(=O)NC(C)(C)C)CC2 ZINC000220580606 490616650 /nfs/dbraw/zinc/61/66/50/490616650.db2.gz YDYJJNQYIQTJAQ-SECBINFHSA-N 0 0 235.331 1.738 10 0 BDAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccncc1F ZINC000223646605 491137962 /nfs/dbraw/zinc/13/79/62/491137962.db2.gz YJTGWXCLRIEZJE-DTWKUNHWSA-N 0 0 238.262 1.254 10 0 BDAERN CNCc1csc(C(=O)C2(C)CC2)n1 ZINC000757125012 582499130 /nfs/dbraw/zinc/49/91/30/582499130.db2.gz SCBZYWUFDZVNRR-UHFFFAOYSA-N 0 0 210.302 1.845 10 0 BDAERN COC(=O)c1cnc([C@H](O)[C@H]2C[C@H]2C)s1 ZINC000757127400 582502353 /nfs/dbraw/zinc/50/23/53/582502353.db2.gz ZAGQGJIOPGIZDN-GKROBHDKSA-N 0 0 227.285 1.619 10 0 BDAERN COC(=O)c1sc([C@@H](O)C(C)C)nc1C ZINC000757129597 582504061 /nfs/dbraw/zinc/50/40/61/582504061.db2.gz NODGVEOSEGRXIE-ZETCQYMHSA-N 0 0 229.301 1.928 10 0 BDAERN CCC[C@@H](C)Nc1cnn(CCOCCO)c1 ZINC000757134281 582510871 /nfs/dbraw/zinc/51/08/71/582510871.db2.gz WPEVRPOVPXHQRO-LLVKDONJSA-N 0 0 241.335 1.493 10 0 BDAERN Nc1ccc(=O)n(CCc2ccsc2)c1 ZINC000069790606 582524631 /nfs/dbraw/zinc/52/46/31/582524631.db2.gz BAHMIHWKEHIIJK-UHFFFAOYSA-N 0 0 220.297 1.735 10 0 BDAERN Cc1ccoc1CSCC[C@@H](O)CO ZINC000757165751 582546319 /nfs/dbraw/zinc/54/63/19/582546319.db2.gz LPINEVBSHGGTIP-SECBINFHSA-N 0 0 216.302 1.565 10 0 BDAERN Cc1nc(C)n(-c2cccnc2C=O)n1 ZINC000757164233 582545953 /nfs/dbraw/zinc/54/59/53/582545953.db2.gz SSVFFGDQCACRQE-UHFFFAOYSA-N 0 0 202.217 1.092 10 0 BDAERN Cc1ccn(-c2cncc(F)c2C=O)n1 ZINC000757164204 582546125 /nfs/dbraw/zinc/54/61/25/582546125.db2.gz QYCLSSLPWMUMII-UHFFFAOYSA-N 0 0 205.192 1.527 10 0 BDAERN OC[C@@H](O)CSCc1ccc(Cl)o1 ZINC000757166367 582547373 /nfs/dbraw/zinc/54/73/73/582547373.db2.gz TVSGMTVDXHKGIS-ZCFIWIBFSA-N 0 0 222.693 1.519 10 0 BDAERN C[C@@H](C1CCOCC1)n1cc(C=O)cn1 ZINC000757165790 582548165 /nfs/dbraw/zinc/54/81/65/582548165.db2.gz NDWPKVGSENFXDT-VIFPVBQESA-N 0 0 208.261 1.683 10 0 BDAERN C[C@@H]1C[C@]12[C@H](O)C[C@@H]2NC(=O)OC(C)(C)C ZINC000757169056 582549375 /nfs/dbraw/zinc/54/93/75/582549375.db2.gz VIEGRZIMMQPAOB-SREGZZRCSA-N 0 0 227.304 1.671 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1C1CCC(F)(F)CC1 ZINC000757191470 582556531 /nfs/dbraw/zinc/55/65/31/582556531.db2.gz BWUXNZFUUKDAMN-IUCAKERBSA-N 0 0 233.258 1.732 10 0 BDAERN Cc1nc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c(C)s1 ZINC000757193463 582557359 /nfs/dbraw/zinc/55/73/59/582557359.db2.gz QKONGJWNFFCVSY-JGVFFNPUSA-N 0 0 226.301 1.148 10 0 BDAERN CCOc1ccc([C@H](NC)C(=O)OC)cc1 ZINC000037458483 521263480 /nfs/dbraw/zinc/26/34/80/521263480.db2.gz WUEXNNNHVAPOPL-NSHDSACASA-N 0 0 223.272 1.519 10 0 BDAERN CC(=O)N[C@@H]1CCCN(c2ncc(C)c(C)n2)C1 ZINC000301881163 534582278 /nfs/dbraw/zinc/58/22/78/534582278.db2.gz LZOCVFVKYMRAPL-GFCCVEGCSA-N 0 0 248.330 1.198 10 0 BDAERN CNc1cccc(S(=O)(=O)NC(C)(C)C)c1 ZINC000072228447 522656138 /nfs/dbraw/zinc/65/61/38/522656138.db2.gz QULFAJPQSRAYJS-UHFFFAOYSA-N 0 0 242.344 1.805 10 0 BDAERN CCc1noc(NCc2ccncc2)n1 ZINC000057353933 522902868 /nfs/dbraw/zinc/90/28/68/522902868.db2.gz RXGILKGJNSCDMC-UHFFFAOYSA-N 0 0 204.233 1.639 10 0 BDAERN CCc1noc([C@@H]2CC(F)(F)CN2)n1 ZINC000253415076 522911020 /nfs/dbraw/zinc/91/10/20/522911020.db2.gz ZNLIOPBHOFDVJL-YFKPBYRVSA-N 0 0 203.192 1.302 10 0 BDAERN COC(=O)[C@H]1CCc2cc(F)ccc2N1 ZINC000026438361 523967440 /nfs/dbraw/zinc/96/74/40/523967440.db2.gz LXKBXAKYHGNKAK-SNVBAGLBSA-N 0 0 209.220 1.725 10 0 BDAERN COc1ccc([C@@H](C)NC(N)=S)cc1OC ZINC000229007919 525147218 /nfs/dbraw/zinc/14/72/18/525147218.db2.gz MBLJVFLMYONGJY-SSDOTTSWSA-N 0 0 240.328 1.598 10 0 BDAERN Cc1c(Br)cnn1C[C@H](C)O ZINC000072219940 525530035 /nfs/dbraw/zinc/53/00/35/525530035.db2.gz BLQHIBUXYIMVPY-YFKPBYRVSA-N 0 0 219.082 1.335 10 0 BDAERN CC(C)(C)NC(=O)O[C@H]1CCC[C@@H](O)C1 ZINC000498045778 526322092 /nfs/dbraw/zinc/32/20/92/526322092.db2.gz YIMDDFYJOMXDQQ-BDAKNGLRSA-N 0 0 215.293 1.815 10 0 BDAERN OC[C@@H](O)c1ccc(OC(F)(F)F)cc1 ZINC000095532732 527585698 /nfs/dbraw/zinc/58/56/98/527585698.db2.gz PMZYXOYIXJXQTO-MRVPVSSYSA-N 0 0 222.162 1.611 10 0 BDAERN OC[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1 ZINC000057348789 527599285 /nfs/dbraw/zinc/59/92/85/527599285.db2.gz UEDOIROIAQZLBY-CBAPKCEASA-N 0 0 214.648 1.517 10 0 BDAERN CC(C)OC(=O)NC(C)(C)CN1CCOCC1 ZINC000308707140 527820034 /nfs/dbraw/zinc/82/00/34/527820034.db2.gz JEGNPFNMUBDPNH-UHFFFAOYSA-N 0 0 244.335 1.232 10 0 BDAERN CC(C)[C@@H](C)CC(=O)N1CCCC[C@H]1C(N)=O ZINC000069371052 528385455 /nfs/dbraw/zinc/38/54/55/528385455.db2.gz YVHUHTGHVYCCOA-QWRGUYRKSA-N 0 0 240.347 1.535 10 0 BDAERN CC(C)[C@H](C)C(=O)NC[C@H](C)N1CCOCC1 ZINC000171965084 534923003 /nfs/dbraw/zinc/92/30/03/534923003.db2.gz KAQDFIBVJAKYSW-RYUDHWBXSA-N 0 0 242.363 1.115 10 0 BDAERN CC(C)[C@H](C)CNC(=O)N1CC[C@@H](C)[C@H](O)C1 ZINC000408092223 534941206 /nfs/dbraw/zinc/94/12/06/534941206.db2.gz RTFRYULEHWYEOT-IJLUTSLNSA-N 0 0 242.363 1.691 10 0 BDAERN CC(C)[C@H](C)NC(=O)CN1CCS[C@@H](C)C1 ZINC000171698723 534961218 /nfs/dbraw/zinc/96/12/18/534961218.db2.gz LGPNHJQLBOBGTG-QWRGUYRKSA-N 0 0 244.404 1.584 10 0 BDAERN CCCCCNC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000077657650 535053061 /nfs/dbraw/zinc/05/30/61/535053061.db2.gz STEMKCGIFGLLLI-RYUDHWBXSA-N 0 0 242.363 1.402 10 0 BDAERN CCC(CC)NC(=O)[C@@H]1CC(=O)N[C@@H](C)C1 ZINC000408161671 535066111 /nfs/dbraw/zinc/06/61/11/535066111.db2.gz OUKJPLXZWRMFHP-IUCAKERBSA-N 0 0 226.320 1.206 10 0 BDAERN CC(C)[C@@H](C)CNC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000408014637 535151844 /nfs/dbraw/zinc/15/18/44/535151844.db2.gz YEUJUBBFFPGGAC-DCAQKATOSA-N 0 0 240.347 1.309 10 0 BDAERN CC(C)COCCNc1ncc(F)cn1 ZINC000158908028 535177076 /nfs/dbraw/zinc/17/70/76/535177076.db2.gz BGBWXMJGBASQNT-UHFFFAOYSA-N 0 0 213.256 1.700 10 0 BDAERN CC(C)c1cc(=O)[nH]c(N2CCSCC2)n1 ZINC000057330868 535340466 /nfs/dbraw/zinc/34/04/66/535340466.db2.gz CLONEJYJYFYFDA-UHFFFAOYSA-N 0 0 239.344 1.447 10 0 BDAERN CCC(C)(CC)NC(=O)[C@@H]1CC(=O)N[C@@H](C)C1 ZINC000408166722 535369062 /nfs/dbraw/zinc/36/90/62/535369062.db2.gz TZHKRBDVEMCVHS-UWVGGRQHSA-N 0 0 240.347 1.596 10 0 BDAERN CCOC1CCN(c2ncc(N)cn2)CC1 ZINC000040689392 535400797 /nfs/dbraw/zinc/40/07/97/535400797.db2.gz SYIBBDBLWCHADX-UHFFFAOYSA-N 0 0 222.292 1.064 10 0 BDAERN CCN(CC)C(=O)N1CC[C@H](O)[C@@H](C)C1 ZINC000164591818 535453391 /nfs/dbraw/zinc/45/33/91/535453391.db2.gz MVMOHYPPRKUYBX-UWVGGRQHSA-N 0 0 214.309 1.151 10 0 BDAERN CCNc1ccc(N2CCOCC2)nc1 ZINC000037076107 535525851 /nfs/dbraw/zinc/52/58/51/535525851.db2.gz NTLSUMPRCIKUPR-UHFFFAOYSA-N 0 0 207.277 1.350 10 0 BDAERN CCNC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000136119034 535791616 /nfs/dbraw/zinc/79/16/16/535791616.db2.gz LWNXNYYESWDIHE-VHSXEESVSA-N 0 0 212.293 1.359 10 0 BDAERN CC[C@H](NC(=O)[C@H]1CCC(=O)NC1)C(C)C ZINC000057414188 535849230 /nfs/dbraw/zinc/84/92/30/535849230.db2.gz DLRDZJRWMCSKND-UWVGGRQHSA-N 0 0 226.320 1.063 10 0 BDAERN CC[C@](C)(O)CNC(=O)c1ncncc1Cl ZINC000177664645 535855005 /nfs/dbraw/zinc/85/50/05/535855005.db2.gz ZGMXFUCNWRGNFU-JTQLQIEISA-N 0 0 243.694 1.021 10 0 BDAERN CCc1nnc([C@@H](C)N2CCOC[C@@H](C)C2)o1 ZINC000407982164 535857272 /nfs/dbraw/zinc/85/72/72/535857272.db2.gz XVMJNMQFAADLRJ-VHSXEESVSA-N 0 0 239.319 1.661 10 0 BDAERN CCc1noc([C@H](C)N2CC[C@@H](C)[C@@H](O)C2)n1 ZINC000408089479 535899361 /nfs/dbraw/zinc/89/93/61/535899361.db2.gz JGJVFOPEOJNCTC-UTLUCORTSA-N 0 0 239.319 1.396 10 0 BDAERN CCn1c(C)nnc1CS[C@H](C)COC ZINC000179836896 535977290 /nfs/dbraw/zinc/97/72/90/535977290.db2.gz FTIOYMQIONKXFK-MRVPVSSYSA-N 0 0 229.349 1.875 10 0 BDAERN CC[C@H](C)[C@](C)(O)CNC(=O)N(C)C ZINC000112385779 536015004 /nfs/dbraw/zinc/01/50/04/536015004.db2.gz XTLCKRAHPNLQEI-WCBMZHEXSA-N 0 0 202.298 1.055 10 0 BDAERN COC1CCN(c2ccc(CO)cc2F)CC1 ZINC000037266593 536758386 /nfs/dbraw/zinc/75/83/86/536758386.db2.gz FZDWUPURAJNWCS-UHFFFAOYSA-N 0 0 239.290 1.933 10 0 BDAERN COc1cccc2c1N(C(=O)CC(C)=O)CCC2 ZINC000037839561 536957611 /nfs/dbraw/zinc/95/76/11/536957611.db2.gz PFXNZSCFWURJGA-UHFFFAOYSA-N 0 0 247.294 1.954 10 0 BDAERN Cc1cc(NN)nc(C(Cl)(Cl)Cl)n1 ZINC000685958658 537944839 /nfs/dbraw/zinc/94/48/39/537944839.db2.gz CUHXREVULYBDDH-UHFFFAOYSA-N 0 0 241.509 1.897 10 0 BDAERN COC(=O)[C@H]1Nc2ccccc2C[C@@H]1C ZINC000147898290 537959239 /nfs/dbraw/zinc/95/92/39/537959239.db2.gz JNVRQUOTLAFANC-KWQFWETISA-N 0 0 205.257 1.832 10 0 BDAERN Cc1nn(-c2ccc(C)cc2C)nc1N ZINC000725250758 538028161 /nfs/dbraw/zinc/02/81/61/538028161.db2.gz LMDXWQQRIVNQMS-UHFFFAOYSA-N 0 0 202.261 1.775 10 0 BDAERN Cn1nccc1[C@@H]1CC[C@@H](C(F)F)N1 ZINC000725256847 538059465 /nfs/dbraw/zinc/05/94/65/538059465.db2.gz BLPSIAPPDKYIMQ-BQBZGAKWSA-N 0 0 201.220 1.478 10 0 BDAERN CCOC(=O)c1ccnc(CSCC)n1 ZINC000300769167 566269961 /nfs/dbraw/zinc/26/99/61/566269961.db2.gz ZCWNKVVWJIAHOH-UHFFFAOYSA-N 0 0 226.301 1.906 10 0 BDAERN COCCn1c(C(C)C)ccc(N)c1=O ZINC000082521179 566410079 /nfs/dbraw/zinc/41/00/79/566410079.db2.gz IYVJRYLXPPBGLO-UHFFFAOYSA-N 0 0 210.277 1.200 10 0 BDAERN CC1=NN(C)C(=O)C1c1ccnc(C)c1 ZINC000675054189 566416552 /nfs/dbraw/zinc/41/65/52/566416552.db2.gz OFGAKVKVXDXXLY-UHFFFAOYSA-N 0 0 203.245 1.805 10 0 BDAERN CNS(=O)(=O)[C@@H](c1ccccc1)C1CC1 ZINC000669376086 566422836 /nfs/dbraw/zinc/42/28/36/566422836.db2.gz 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/nfs/dbraw/zinc/47/65/24/712476524.db2.gz SJSVCCBOROMYQJ-VGMNWLOBSA-N 0 0 235.274 1.697 10 0 BDAERN C[C@@H]1OCC[C@@H]1Nc1nccc2nc[nH]c21 ZINC000714217884 712478524 /nfs/dbraw/zinc/47/85/24/712478524.db2.gz OXYCQMFIVDHSEI-YUMQZZPRSA-N 0 0 218.260 1.547 10 0 BDAERN CCC[C@H](N)c1nc(-c2ncccn2)no1 ZINC000036830965 712502327 /nfs/dbraw/zinc/50/23/27/712502327.db2.gz REOYLWDJWXSRKP-ZETCQYMHSA-N 0 0 219.248 1.327 10 0 BDAERN CC(C)OC(=O)N1C[C@H]2[C@@H](C1)C2(F)F ZINC000715519680 712525756 /nfs/dbraw/zinc/52/57/56/712525756.db2.gz OECFUGQBQFIBPV-KNVOCYPGSA-N 0 0 205.204 1.728 10 0 BDAERN Cc1ccnc(CN[C@H](C)c2cn(C)nn2)c1 ZINC000715855356 712536413 /nfs/dbraw/zinc/53/64/13/712536413.db2.gz OQYNBRVAZHTDQV-SNVBAGLBSA-N 0 0 231.303 1.369 10 0 BDAERN C[C@@H]1CN(c2nccc3cccnc32)C[C@H]1CO ZINC000716020590 712546836 /nfs/dbraw/zinc/54/68/36/712546836.db2.gz TXJVLBPLCZLHJJ-PWSUYJOCSA-N 0 0 243.310 1.694 10 0 BDAERN CC(C)OC(=O)N[C@@H]1CCCC12OCCO2 ZINC000716043381 712547992 /nfs/dbraw/zinc/54/79/92/712547992.db2.gz WFMVSDXHLMYTBK-SECBINFHSA-N 0 0 229.276 1.417 10 0 BDAERN OC[C@@H](O)CSC[C@@H]1CCC2(CCC2)CO1 ZINC000716314925 712554078 /nfs/dbraw/zinc/55/40/78/712554078.db2.gz HZFAXRFNUIRDMV-MNOVXSKESA-N 0 0 246.372 1.422 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C ZINC000716521050 712566897 /nfs/dbraw/zinc/56/68/97/712566897.db2.gz VPPKAVZPOBRDPR-FSKPYACHSA-N 0 0 211.305 1.164 10 0 BDAERN NC(=O)C1CC(Nc2ncnc3ccsc32)C1 ZINC000716789053 712573701 /nfs/dbraw/zinc/57/37/01/712573701.db2.gz JDUCJZKPCBKJEH-UHFFFAOYSA-N 0 0 248.311 1.367 10 0 BDAERN CC(=O)[C@H]1CCCN(c2ncnc3nc[nH]c32)C1 ZINC000111690901 712688349 /nfs/dbraw/zinc/68/83/49/712688349.db2.gz JOVWHDZNVZNNEF-VIFPVBQESA-N 0 0 245.286 1.158 10 0 BDAERN Cc1coc(C(=O)N2C[C@H](C)C[C@@H](O)C2)c1 ZINC000718408649 712759548 /nfs/dbraw/zinc/75/95/48/712759548.db2.gz XRTXLKAIEFNSBC-PSASIEDQSA-N 0 0 223.272 1.431 10 0 BDAERN CC(C)[C@H](C)NC(=O)c1cnc(N)s1 ZINC000720256159 712829451 /nfs/dbraw/zinc/82/94/51/712829451.db2.gz NFKDYWMNDJKFCY-LURJTMIESA-N 0 0 213.306 1.500 10 0 BDAERN C[C@@H](NC(=O)c1ccccc1F)c1cn(C)nn1 ZINC000720525221 712849293 /nfs/dbraw/zinc/84/92/93/712849293.db2.gz SJYSGMSGRQGPQK-MRVPVSSYSA-N 0 0 248.261 1.445 10 0 BDAERN C[C@H](NC(=O)c1ccccc1O)c1cn(C)nn1 ZINC000720548581 712850605 /nfs/dbraw/zinc/85/06/05/712850605.db2.gz SCTWNYSXWPWCEF-QMMMGPOBSA-N 0 0 246.270 1.012 10 0 BDAERN C[C@H](C(=O)N1CC[C@H](CCO)C1)[C@@H]1CCCO1 ZINC000720581864 712854084 /nfs/dbraw/zinc/85/40/84/712854084.db2.gz UZUVRWALMIGEIV-TUAOUCFPSA-N 0 0 241.331 1.032 10 0 BDAERN Cc1ccc(N[C@@H](C)c2cn(C)nn2)nn1 ZINC000720581152 712854234 /nfs/dbraw/zinc/85/42/34/712854234.db2.gz BAOINNGROHFFNB-QMMMGPOBSA-N 0 0 218.264 1.087 10 0 BDAERN C[C@H](C(=O)N1CC[C@H](CCO)C1)[C@H]1CCCO1 ZINC000720581859 712854397 /nfs/dbraw/zinc/85/43/97/712854397.db2.gz UZUVRWALMIGEIV-QJPTWQEYSA-N 0 0 241.331 1.032 10 0 BDAERN C[C@H](C(=O)NC[C@H](O)C(C)(C)C)[C@H]1CCCO1 ZINC000720602677 712857465 /nfs/dbraw/zinc/85/74/65/712857465.db2.gz LQHSUDMJMQZHRP-AXFHLTTASA-N 0 0 243.347 1.325 10 0 BDAERN C[C@H]1CC[N@H+](Cc2nccs2)C[C@@H]1C(=O)[O-] ZINC000693466367 954754029 /nfs/dbraw/zinc/75/40/29/954754029.db2.gz UNPGZJAAWZWIAJ-IUCAKERBSA-N 0 0 240.328 1.686 10 0 BDAERN Cc1n[nH]cc1C[N@H+](C)CCCCC(=O)[O-] ZINC000724782362 955211688 /nfs/dbraw/zinc/21/16/88/955211688.db2.gz ACQOHRMCUWNQPA-UHFFFAOYSA-N 0 0 225.292 1.405 10 0 BDAERN C[C@@H](O)CCC[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000701414297 968984995 /nfs/dbraw/zinc/98/49/95/968984995.db2.gz VMZFDILFOPTDSY-SNVBAGLBSA-N 0 0 231.336 1.580 10 0 BDAERN O=C([O-])c1cc(C[NH2+][C@H]2CCC[C@@H]2O)cs1 ZINC000689089892 976216163 /nfs/dbraw/zinc/21/61/63/976216163.db2.gz RUPHKMLEEQUOQU-IUCAKERBSA-N 0 0 241.312 1.449 10 0 BDAERN CO[C@H]1CCC[N@H+](C/C=C(/C)C(=O)[O-])CC1 ZINC000692053222 976398891 /nfs/dbraw/zinc/39/88/91/976398891.db2.gz LLDOEIYGJUADOK-VQNWOSHQSA-N 0 0 227.304 1.518 10 0 BDAERN CC(C)(CC(=O)[O-])[NH2+]CCC[C@H]1CCOC1 ZINC000694035543 976663154 /nfs/dbraw/zinc/66/31/54/976663154.db2.gz LAGDCRPOYRIMEQ-JTQLQIEISA-N 0 0 229.320 1.646 10 0 BDAERN COC[C@H]1CCC[N@@H+]1C/C(C)=C/C(=O)[O-] ZINC000696519290 976818871 /nfs/dbraw/zinc/81/88/71/976818871.db2.gz IIGMZNHROWGALV-OLKPEBQYSA-N 0 0 213.277 1.128 10 0 BDAERN C[C@H](C[NH2+][C@@H](C(=O)[O-])C1CC1)CC(F)F ZINC000697672247 976858103 /nfs/dbraw/zinc/85/81/03/976858103.db2.gz YEBUPUDFSUGDDO-IMTBSYHQSA-N 0 0 221.247 1.731 10 0 BDAERN CN1CC[C@H]([NH2+]Cc2csc(C(=O)[O-])c2)C1 ZINC000701835355 977047931 /nfs/dbraw/zinc/04/79/31/977047931.db2.gz MGUYBIYWLAOEAV-VIFPVBQESA-N 0 0 240.328 1.240 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@@H+]1CCC12CCOCC2 ZINC000707438354 977390419 /nfs/dbraw/zinc/39/04/19/977390419.db2.gz PHTBOYGTTBPJRF-NTMALXAHSA-N 0 0 225.288 1.272 10 0 BDAERN CCC(C)(C)CC[NH+]1CCN(CC(=O)[O-])CC1 ZINC000711278331 977532852 /nfs/dbraw/zinc/53/28/52/977532852.db2.gz JDHKHYVMDKOXQQ-UHFFFAOYSA-N 0 0 242.363 1.515 10 0 BDAERN Cn1ncc(C[NH2+][C@H](C(=O)[O-])C2CC2)c1Cl ZINC000712440183 977583522 /nfs/dbraw/zinc/58/35/22/977583522.db2.gz MKIFMFOLGPOXPP-QMMMGPOBSA-N 0 0 243.694 1.026 10 0 BDAERN CC[C@@H](C[C@H](C)O)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000716855118 977859637 /nfs/dbraw/zinc/85/96/37/977859637.db2.gz HKLKBJXEUJQYGD-WPRPVWTQSA-N 0 0 241.287 1.617 10 0 BDAERN CCC(CC)([NH2+]C[C@H]1C[C@@H](OC)C1)C(=O)[O-] ZINC000721902752 978129087 /nfs/dbraw/zinc/12/90/87/978129087.db2.gz KFDSLEAQQLDRGE-AOOOYVTPSA-N 0 0 229.320 1.644 10 0 BDAERN C[C@H](O)[C@H]1C[C@H](C)CC[N@@H+]1CCCC(=O)[O-] ZINC000390216194 951371592 /nfs/dbraw/zinc/37/15/92/951371592.db2.gz XKDCNVLHFXVNIO-OUAUKWLOSA-N 0 0 229.320 1.333 10 0 BDAERN C[C@H](C[NH2+]CCC(C)(C)C(=O)[O-])N(C)C ZINC000395588149 972806802 /nfs/dbraw/zinc/80/68/02/972806802.db2.gz GMOQLZWMPNSMNU-SECBINFHSA-N 0 0 216.325 1.027 10 0 BDAERN CC[C@@H](C)N(C)CC[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395660126 972818617 /nfs/dbraw/zinc/81/86/17/972818617.db2.gz XIXQQJWQCVVMJG-LLVKDONJSA-N 0 0 244.379 1.807 10 0 BDAERN C[C@](O)(C[NH+]1CCCCCCCC1)C(=O)[O-] ZINC000322125791 970850128 /nfs/dbraw/zinc/85/01/28/970850128.db2.gz XNBXDSQVEUILLR-LBPRGKRZSA-N 0 0 229.320 1.478 10 0 BDAERN Cc1oc(C(=O)[O-])cc1C[NH2+][C@H]1CCC[C@@H]1O ZINC000323272647 970984229 /nfs/dbraw/zinc/98/42/29/970984229.db2.gz LKQFUOPGHTXLGR-UWVGGRQHSA-N 0 0 239.271 1.289 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@@H+]1CC(C)(C)[C@@H]2COC[C@@H]21 ZINC000324340970 971110674 /nfs/dbraw/zinc/11/06/74/971110674.db2.gz XYLPGEOFYKYTLX-BMMYIHMSSA-N 0 0 239.315 1.374 10 0 BDAERN CC[C@@](COC)([NH2+]CC1CCC1)C(=O)[O-] ZINC000328548854 971495550 /nfs/dbraw/zinc/49/55/50/971495550.db2.gz QKYNPOLYGWFBQW-NSHDSACASA-N 0 0 215.293 1.256 10 0 BDAERN CO[C@@H](C[NH2+]Cc1ccoc1C(=O)[O-])C1CC1 ZINC000378843324 971585791 /nfs/dbraw/zinc/58/57/91/971585791.db2.gz ZEYBVSQGOISLSI-JTQLQIEISA-N 0 0 239.271 1.492 10 0 BDAERN CCC(CC)([NH2+]CCCCF)C(=O)[O-] ZINC000379498437 971641079 /nfs/dbraw/zinc/64/10/79/971641079.db2.gz GHGXAHOMYAPHFT-UHFFFAOYSA-N 0 0 205.273 1.969 10 0 BDAERN COC1(C[N@H+](C)CCC(=O)[O-])CCCCC1 ZINC000319868918 950971877 /nfs/dbraw/zinc/97/18/77/950971877.db2.gz MVUKXUXDWWRLNG-UHFFFAOYSA-N 0 0 229.320 1.742 10 0 BDAERN CO[C@H](C[NH2+][C@H](C(=O)[O-])C(C)C)C1CC1 ZINC000378712641 951154271 /nfs/dbraw/zinc/15/42/71/951154271.db2.gz VFMQYNDGTYSWMB-ZJUUUORDSA-N 0 0 215.293 1.110 10 0 BDAERN CC(C)(CO)[C@@H]([NH2+]CCCC(=O)[O-])C1CC1 ZINC000378874083 951157936 /nfs/dbraw/zinc/15/79/36/951157936.db2.gz VWYXWRWYPHIXGP-NSHDSACASA-N 0 0 229.320 1.238 10 0 BDAERN CC[C@@H](C)[C@H](C[NH2+]CCCC(=O)[O-])OC ZINC000381763633 951213022 /nfs/dbraw/zinc/21/30/22/951213022.db2.gz HTNXPUUZARUNCL-ZJUUUORDSA-N 0 0 217.309 1.502 10 0 BDAERN C[C@@H]1C[N@H+](CCC(C)(C)O)CC[C@@H]1C(=O)[O-] ZINC000382550626 951224347 /nfs/dbraw/zinc/22/43/47/951224347.db2.gz FWMKXROJYGAGFW-ZJUUUORDSA-N 0 0 229.320 1.190 10 0 BDAERN C[C@H](C(=O)[O-])[N@H+](CCN1CCCC1)C1CC1 ZINC000383004826 951234064 /nfs/dbraw/zinc/23/40/64/951234064.db2.gz ANYNAGQNEUBRJQ-SNVBAGLBSA-N 0 0 226.320 1.020 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](SC)C1 ZINC000383038145 951236298 /nfs/dbraw/zinc/23/62/98/951236298.db2.gz MDAOZJJFJLXMFU-SFYZADRCSA-N 0 0 203.307 1.287 10 0 BDAERN Cn1ncc(C(=O)[O-])c1C[NH2+]C/C=C\C1CC1 ZINC000383182767 951241295 /nfs/dbraw/zinc/24/12/95/951241295.db2.gz KJGGEBCZWZWQOS-IHWYPQMZSA-N 0 0 235.287 1.174 10 0 BDAERN C[C@@H]1C[C@@H]([NH2+]C2CCC(C(=O)[O-])CC2)[C@@H](C)O1 ZINC000384867694 951273690 /nfs/dbraw/zinc/27/36/90/951273690.db2.gz FOXHNFBQSARITC-GQYKCQBRSA-N 0 0 241.331 1.785 10 0 BDAERN C[C@@H]1C[C@H]([NH2+]C2CCC(C(=O)[O-])CC2)[C@H](C)O1 ZINC000384867705 951274316 /nfs/dbraw/zinc/27/43/16/951274316.db2.gz FOXHNFBQSARITC-SGCDDIOWSA-N 0 0 241.331 1.785 10 0 BDAERN CCC[C@H](C[NH2+][C@H](CC(C)C)C(=O)[O-])OC ZINC000386187542 951294368 /nfs/dbraw/zinc/29/43/68/951294368.db2.gz YYKTWRMGLSEYRY-GHMZBOCLSA-N 0 0 231.336 1.890 10 0 BDAERN CC[C@H](C(=O)[O-])[N@H+](C)CCn1nc(C)cc1C ZINC000386928692 951305577 /nfs/dbraw/zinc/30/55/77/951305577.db2.gz SRWHRPIRGVXYGV-LLVKDONJSA-N 0 0 239.319 1.295 10 0 BDAERN C[C@H]1C[N@H+](CCCC(=O)[O-])C[C@H](C2CC2)O1 ZINC000381133073 971740989 /nfs/dbraw/zinc/74/09/89/971740989.db2.gz LEGCUFKKNSTIML-GXSJLCMTSA-N 0 0 227.304 1.351 10 0 BDAERN COCC1(C[N@@H+]2CCC[C@]2(C)C(=O)[O-])CCC1 ZINC000393872467 951443666 /nfs/dbraw/zinc/44/36/66/951443666.db2.gz AJWLQBHAKGKZNX-GFCCVEGCSA-N 0 0 241.331 1.742 10 0 BDAERN C[C@H]1COCC[C@H]1[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395617121 951468627 /nfs/dbraw/zinc/46/86/27/951468627.db2.gz QUZDOHBMLMVRDF-VHSXEESVSA-N 0 0 229.320 1.502 10 0 BDAERN CC[C@H]([NH2+]Cc1ccc(C(=O)[O-])cc1)[C@H](C)O ZINC000395756171 951470430 /nfs/dbraw/zinc/47/04/30/951470430.db2.gz GXERVACMUAXSQM-CABZTGNLSA-N 0 0 237.299 1.634 10 0 BDAERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1Cc1nccn1C ZINC000397073960 951515448 /nfs/dbraw/zinc/51/54/48/951515448.db2.gz DGXJJVRAJBKZEY-UWVGGRQHSA-N 0 0 237.303 1.105 10 0 BDAERN CC(C)[C@H](O)C[N@@H+]1C[C@H](C(=O)[O-])CC[C@H]1C ZINC000397103003 951525607 /nfs/dbraw/zinc/52/56/07/951525607.db2.gz 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178155909 /nfs/dbraw/zinc/15/59/09/178155909.db2.gz BZZHMPDPJQWFMM-UHFFFAOYSA-N 0 0 243.104 1.655 10 0 BDAERN COC[C@@H](C)C(=O)N(C)[C@H]1CCSC1 ZINC000163372711 538927974 /nfs/dbraw/zinc/92/79/74/538927974.db2.gz DUZWIXHEJTYEHI-BDAKNGLRSA-N 0 0 217.334 1.233 10 0 BDAERN Cc1cc(NC[C@@H]2CCCOC2)nnc1C ZINC000302828566 178166771 /nfs/dbraw/zinc/16/67/71/178166771.db2.gz IWRHSVQQTIMAFJ-NSHDSACASA-N 0 0 221.304 1.932 10 0 BDAERN Cc1cc(NC[C@H](C)C[C@H](C)O)nnc1C ZINC000302816868 178168912 /nfs/dbraw/zinc/16/89/12/178168912.db2.gz MATZYZCPDUYBRB-SCZZXKLOSA-N 0 0 223.320 1.912 10 0 BDAERN O=C1Nc2cccc(Br)c2[C@@H]1O ZINC000020030815 538930197 /nfs/dbraw/zinc/93/01/97/538930197.db2.gz XLPYKUZXFPOGSI-ZETCQYMHSA-N 0 0 228.045 1.435 10 0 BDAERN CC(=O)CSCc1nnc(C2CC2)n1C ZINC000176756693 398223708 /nfs/dbraw/zinc/22/37/08/398223708.db2.gz ZVYOWDQPQNNAKL-UHFFFAOYSA-N 0 0 225.317 1.515 10 0 BDAERN Cc1cc(N[C@H](C)CCCO)nnc1C ZINC000302821068 178185813 /nfs/dbraw/zinc/18/58/13/178185813.db2.gz 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1.405 10 0 BDAERN Cc1cc(OCC(=O)NC(C)C)ccc1N ZINC000021962263 178208683 /nfs/dbraw/zinc/20/86/83/178208683.db2.gz YYABZLXOKZOTGN-UHFFFAOYSA-N 0 0 222.288 1.481 10 0 BDAERN Cc1cc(OCC(=O)N(C)C)ccc1N ZINC000022141397 178208854 /nfs/dbraw/zinc/20/88/54/178208854.db2.gz GVUUPIGQSUZOIW-UHFFFAOYSA-N 0 0 208.261 1.044 10 0 BDAERN Cc1cc(OCCn2cccn2)ccc1N ZINC000033421540 178210643 /nfs/dbraw/zinc/21/06/43/178210643.db2.gz HBDNTJSXGJDJIA-UHFFFAOYSA-N 0 0 217.272 1.853 10 0 BDAERN CCC1N=NC(=S)N1CC(F)(F)F ZINC000020589934 538932385 /nfs/dbraw/zinc/93/23/85/538932385.db2.gz VOUQURARJRLDBJ-UHFFFAOYSA-N 0 0 211.212 1.692 10 0 BDAERN CCn1c(C)nnc1CSCC(C)=O ZINC000176740313 343988432 /nfs/dbraw/zinc/98/84/32/343988432.db2.gz GLPSQXFIBWTRNL-UHFFFAOYSA-N 0 0 213.306 1.429 10 0 BDAERN CC(C)OC(=O)NCCCOCC1CC1 ZINC000227839276 259304118 /nfs/dbraw/zinc/30/41/18/259304118.db2.gz HPFGQAJIUCZUET-UHFFFAOYSA-N 0 0 215.293 1.938 10 0 BDAERN Cc1cc(SCc2cccnc2N)n(C)n1 ZINC000052756669 178218304 /nfs/dbraw/zinc/21/83/04/178218304.db2.gz NLRLSTQANDNVCX-UHFFFAOYSA-N 0 0 234.328 1.998 10 0 BDAERN O=C([O-])C[C@@]1([NH+]2CCCC2)CCCSC1 ZINC000070821756 361772727 /nfs/dbraw/zinc/77/27/27/361772727.db2.gz BEFQVPHUZUUCLO-NSHDSACASA-N 0 0 229.345 1.823 10 0 BDAERN Cc1cc(NC[C@@H](O)CF)ccc1F ZINC000306642996 361773870 /nfs/dbraw/zinc/77/38/70/361773870.db2.gz VNJRUMQXROVQIR-VIFPVBQESA-N 0 0 201.216 1.876 10 0 BDAERN C[NH+](C)CCn1ccc2c1cccc2C(=O)[O-] ZINC000037244993 361777773 /nfs/dbraw/zinc/77/77/73/361777773.db2.gz WMXWLGZLNNRLCF-UHFFFAOYSA-N 0 0 232.283 1.901 10 0 BDAERN Cc1cc([C@@H](C[NH3+])CC(=O)[O-])ccc1F ZINC000082952994 178236187 /nfs/dbraw/zinc/23/61/87/178236187.db2.gz FUCHWNAYQBIHIG-SECBINFHSA-N 0 0 211.236 1.651 10 0 BDAERN Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1Br ZINC000084192086 178236190 /nfs/dbraw/zinc/23/61/90/178236190.db2.gz RXEBUKGZPRODHL-MRVPVSSYSA-N 0 0 244.088 1.842 10 0 BDAERN C[C@H]1CCSCC[N@@H+]1C/C=C/C(=O)[O-] ZINC000306643565 361807162 /nfs/dbraw/zinc/80/71/62/361807162.db2.gz XBHZDHRGUQUMLK-HPOULIHZSA-N 0 0 215.318 1.455 10 0 BDAERN CCOC(=O)[C@@H](CC(C)=O)C(=O)C1CC1 ZINC000616582161 538938714 /nfs/dbraw/zinc/93/87/14/538938714.db2.gz GJSJGOUQIVJTLF-VIFPVBQESA-N 0 0 212.245 1.124 10 0 BDAERN Cc1cc2c(ncc(C(N)=O)c2Cl)[nH]1 ZINC000095937279 178278676 /nfs/dbraw/zinc/27/86/76/178278676.db2.gz TUMYGFVWBGHVIH-UHFFFAOYSA-N 0 0 209.636 1.624 10 0 BDAERN Cc1cc2c(N[C@H]3CCC[C@H](O)C3)nccn2n1 ZINC000302334037 178280513 /nfs/dbraw/zinc/28/05/13/178280513.db2.gz UZJNFNAEASMVKX-QWRGUYRKSA-N 0 0 246.314 1.753 10 0 BDAERN Cc1cc2c(N[C@H]3C[C@@H]3C)nccn2n1 ZINC000156951845 178282138 /nfs/dbraw/zinc/28/21/38/178282138.db2.gz QEPSVUAAYWBLAM-CBAPKCEASA-N 0 0 202.261 1.858 10 0 BDAERN CC[C@H](C(=O)CCOC)C(=O)C1CCC1 ZINC000322905284 538940160 /nfs/dbraw/zinc/94/01/60/538940160.db2.gz GYYASQSDEGQQFS-SNVBAGLBSA-N 0 0 212.289 1.987 10 0 BDAERN Cc1cc2nc(N)nnc2cc1Br ZINC000051943282 178301533 /nfs/dbraw/zinc/30/15/33/178301533.db2.gz BPDRMFKLFBWQDF-UHFFFAOYSA-N 0 0 239.076 1.678 10 0 BDAERN Cc1cc2ncc(CNc3ccn(C)n3)cn2n1 ZINC000070166025 178303729 /nfs/dbraw/zinc/30/37/29/178303729.db2.gz NYROHYBQMDUCNJ-UHFFFAOYSA-N 0 0 242.286 1.383 10 0 BDAERN Cc1cc2nc3c(cn2n1)C(=O)CCC3 ZINC000072464026 178303852 /nfs/dbraw/zinc/30/38/52/178303852.db2.gz UBQIWBINJBXXIJ-UHFFFAOYSA-N 0 0 201.229 1.557 10 0 BDAERN Cc1cc2nnc(Cc3csc(N)n3)n2cn1 ZINC000050194605 178307594 /nfs/dbraw/zinc/30/75/94/178307594.db2.gz VOHCJACRCLOVTG-UHFFFAOYSA-N 0 0 246.299 1.062 10 0 BDAERN Cc1ccc(-c2nc(O)cc(=O)[nH]2)cc1 ZINC000035287910 178336067 /nfs/dbraw/zinc/33/60/67/178336067.db2.gz ZLZAWYKBEGMPAU-UHFFFAOYSA-N 0 0 202.213 1.451 10 0 BDAERN Cc1ccc(-c2nnc(CN)o2)c(C)c1 ZINC000050273194 178340952 /nfs/dbraw/zinc/34/09/52/178340952.db2.gz RIZQFOPZYMSBFV-UHFFFAOYSA-N 0 0 203.245 1.812 10 0 BDAERN Cc1ccc(-c2nnc3n2CCN[C@H]3C)c(C)n1 ZINC000055331780 178342171 /nfs/dbraw/zinc/34/21/71/178342171.db2.gz MXHOEPNMPMKRCM-JTQLQIEISA-N 0 0 243.314 1.621 10 0 BDAERN Cc1ccc(-c2nnnn2CC(C)C)cc1N ZINC000042016029 178342277 /nfs/dbraw/zinc/34/22/77/178342277.db2.gz CWBMHCUIJPKTFW-UHFFFAOYSA-N 0 0 231.303 1.887 10 0 BDAERN Cc1cc(=O)[nH]n1-c1ccc(C)cc1N ZINC000021988844 178344793 /nfs/dbraw/zinc/34/47/93/178344793.db2.gz JMVUOEZLWIIYNR-UHFFFAOYSA-N 0 0 203.245 1.365 10 0 BDAERN Cc1ccc(-n2nc(N)cc2N)cc1Cl ZINC000040907129 178348342 /nfs/dbraw/zinc/34/83/42/178348342.db2.gz OLHZWCBIJMHPMV-UHFFFAOYSA-N 0 0 222.679 1.999 10 0 BDAERN Cc1ccc(-n2nc(N)cc2N)c(C)c1 ZINC000040907142 178348706 /nfs/dbraw/zinc/34/87/06/178348706.db2.gz OXPCBVWTYSTOFR-UHFFFAOYSA-N 0 0 202.261 1.654 10 0 BDAERN Cc1ccc(C(=O)N(C)CCC(N)=S)cc1 ZINC000019834488 178376405 /nfs/dbraw/zinc/37/64/05/178376405.db2.gz FUQDBRGDNOWDGJ-UHFFFAOYSA-N 0 0 236.340 1.743 10 0 BDAERN Cc1ccc(C(=O)N(C)CC2CC(O)C2)s1 ZINC000084453026 178376704 /nfs/dbraw/zinc/37/67/04/178376704.db2.gz XXZWANVQMGCXGZ-UHFFFAOYSA-N 0 0 239.340 1.899 10 0 BDAERN O=C(NCCC1CC1)N[C@H]1CCCn2ncnc21 ZINC000177368488 538951575 /nfs/dbraw/zinc/95/15/75/538951575.db2.gz DGPYVWUAMBSIIB-JTQLQIEISA-N 0 0 249.318 1.212 10 0 BDAERN COC(C)(C)CCn1nc(C)c(N)c1C ZINC000231026853 538951965 /nfs/dbraw/zinc/95/19/65/538951965.db2.gz QIWGGKFPFWHRBC-UHFFFAOYSA-N 0 0 211.309 1.897 10 0 BDAERN OCC[C@@H]1CCN(c2nc(C3CC3)ns2)C1 ZINC000162084314 349559736 /nfs/dbraw/zinc/55/97/36/349559736.db2.gz NXCHIQYNVGJBFJ-QMMMGPOBSA-N 0 0 239.344 1.624 10 0 BDAERN CCC(CC)N(CCO)c1c(N)c(C)nn1C ZINC000042501249 168374465 /nfs/dbraw/zinc/37/44/65/168374465.db2.gz BNECMFIRCOWTGL-UHFFFAOYSA-N 0 0 240.351 1.298 10 0 BDAERN CCCCOCCNC(=O)[C@@H](C)COC ZINC000171534500 346826969 /nfs/dbraw/zinc/82/69/69/346826969.db2.gz ZFEOSAWKKSOKMD-JTQLQIEISA-N 0 0 217.309 1.202 10 0 BDAERN C[C@H]1CC[C@H](C(=O)Nc2cnn(CC3CC3)c2)O1 ZINC000178379608 538953074 /nfs/dbraw/zinc/95/30/74/538953074.db2.gz YYSSVENRTGKLKQ-JOYOIKCWSA-N 0 0 249.314 1.799 10 0 BDAERN CO[C@H]1C[C@H](C(C)=O)N(C(=O)OC(C)(C)C)C1 ZINC000405459431 538959404 /nfs/dbraw/zinc/95/94/04/538959404.db2.gz 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C[C@@H]1[C@H](C)OCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000380479733 344409622 /nfs/dbraw/zinc/40/96/22/344409622.db2.gz NYDCOGVHZRQYBW-CSYMLDBXSA-N 0 0 223.316 1.668 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](C)[C@@H](CO)C2)O1 ZINC000622216325 344448736 /nfs/dbraw/zinc/44/87/36/344448736.db2.gz ZEGJBFKYBYWTRS-DDHJBXDOSA-N 0 0 241.331 1.031 10 0 BDAERN Cn1cc(N)c(-c2c(F)cccc2F)n1 ZINC000107150052 344479756 /nfs/dbraw/zinc/47/97/56/344479756.db2.gz ZYZXPCQZPRGNGA-UHFFFAOYSA-N 0 0 209.199 1.948 10 0 BDAERN COc1nc(=S)[nH]cc1Br ZINC000234934892 344484920 /nfs/dbraw/zinc/48/49/20/344484920.db2.gz KJWOOHNNWGHWOL-UHFFFAOYSA-N 0 0 221.079 1.536 10 0 BDAERN CCO[C@@H](Oc1ncccc1N)C(F)(F)F ZINC000381281007 344491245 /nfs/dbraw/zinc/49/12/45/344491245.db2.gz YDTYSMDDWJYVTR-QMMMGPOBSA-N 0 0 236.193 1.968 10 0 BDAERN N#Cc1ccc(N[C@H]2CCC[C@H](O)C2)cn1 ZINC000381624245 344527163 /nfs/dbraw/zinc/52/71/63/344527163.db2.gz HOWNZVXAYUHRQS-CABZTGNLSA-N 0 0 217.272 1.669 10 0 BDAERN N#Cc1cc(N[C@H]2CCC[C@H](O)C2)ncn1 ZINC000381622511 344527247 /nfs/dbraw/zinc/52/72/47/344527247.db2.gz DNOBFDMNBXYBLS-WPRPVWTQSA-N 0 0 218.260 1.064 10 0 BDAERN CC(C)C(=O)C[N@@H+]1CCC[C@@](C)(O)CC1 ZINC000230359334 344537084 /nfs/dbraw/zinc/53/70/84/344537084.db2.gz MTFUFEKCUKZLRB-GFCCVEGCSA-N 0 0 213.321 1.448 10 0 BDAERN CN1C(=O)[C@H](O)C[C@H]1c1ccc(F)cc1 ZINC000110313104 344550411 /nfs/dbraw/zinc/55/04/11/344550411.db2.gz BBVGEIFNTZBCIB-VHSXEESVSA-N 0 0 209.220 1.090 10 0 BDAERN CCONC(=O)c1cc(F)cnc1Cl ZINC000220553860 344552663 /nfs/dbraw/zinc/55/26/63/344552663.db2.gz ZAUSYABHVGOQEX-UHFFFAOYSA-N 0 0 218.615 1.555 10 0 BDAERN Nc1cnc(N[C@H]2CCCSC2)nc1 ZINC000220642384 344564038 /nfs/dbraw/zinc/56/40/38/344564038.db2.gz MQIHELMMORJTDF-QMMMGPOBSA-N 0 0 210.306 1.366 10 0 BDAERN CCOC(=O)c1c(F)c(N)ccc1[N+](=O)[O-] ZINC000396051664 344590210 /nfs/dbraw/zinc/59/02/10/344590210.db2.gz FHHDZJKQTYSHMM-UHFFFAOYSA-N 0 0 228.179 1.493 10 0 BDAERN CCOC(=O)c1cc(N)c([N+](=O)[O-])cc1F ZINC000396058822 344592686 /nfs/dbraw/zinc/59/26/86/344592686.db2.gz PCGVNSHEYGFGKE-UHFFFAOYSA-N 0 0 228.179 1.493 10 0 BDAERN COC(=O)Cc1cc(C)cc(F)c1[N+](=O)[O-] ZINC000396089553 344599074 /nfs/dbraw/zinc/59/90/74/344599074.db2.gz FJWHRGSDNFQCIC-UHFFFAOYSA-N 0 0 227.191 1.758 10 0 BDAERN COC(=O)Cc1c(O)ccc(Cl)c1C#N ZINC000396144839 344618340 /nfs/dbraw/zinc/61/83/40/344618340.db2.gz FDISPXBBZWZWRB-UHFFFAOYSA-N 0 0 225.631 1.633 10 0 BDAERN COC(=O)Cc1ccc(C(F)(F)F)nc1F ZINC000396128395 344611673 /nfs/dbraw/zinc/61/16/73/344611673.db2.gz RVEGQQUMYBDJKU-UHFFFAOYSA-N 0 0 237.152 1.955 10 0 BDAERN COC(=O)Cc1nccc(F)c1C(F)(F)F ZINC000396128431 344611806 /nfs/dbraw/zinc/61/18/06/344611806.db2.gz SAQYHHFPPHIGFZ-UHFFFAOYSA-N 0 0 237.152 1.955 10 0 BDAERN COC(=O)Cc1cc(Cl)cc(C=O)c1C#N ZINC000396144844 344618369 /nfs/dbraw/zinc/61/83/69/344618369.db2.gz FFFKBHZYENKBOM-UHFFFAOYSA-N 0 0 237.642 1.740 10 0 BDAERN CCOC(=O)c1c(O)ccc(C#N)c1C=O ZINC000396136127 344612954 /nfs/dbraw/zinc/61/29/54/344612954.db2.gz KIMAGXLVQNCEED-UHFFFAOYSA-N 0 0 219.196 1.253 10 0 BDAERN CC(C)(O)c1nnc2cc(Cl)ncn21 ZINC000050039605 344614453 /nfs/dbraw/zinc/61/44/53/344614453.db2.gz OHLNCSJAXKXZDX-UHFFFAOYSA-N 0 0 212.640 1.005 10 0 BDAERN COC(=O)c1c(C#N)cc(C)cc1CO ZINC000396141134 344616001 /nfs/dbraw/zinc/61/60/01/344616001.db2.gz DBRNDQPILCZDGR-UHFFFAOYSA-N 0 0 205.213 1.146 10 0 BDAERN CCOC(=O)c1c(C#N)ccc(F)c1CO ZINC000396142173 344616322 /nfs/dbraw/zinc/61/63/22/344616322.db2.gz HRCIECQWZHYIOF-UHFFFAOYSA-N 0 0 223.203 1.366 10 0 BDAERN COC(=O)Cc1cc(C)c(C)cc1C#N ZINC000396142587 344616388 /nfs/dbraw/zinc/61/63/88/344616388.db2.gz IUYSKPRVDSPFEJ-UHFFFAOYSA-N 0 0 203.241 1.891 10 0 BDAERN COC(=O)c1cc(C=O)c(C#N)cc1F ZINC000396142224 344616443 /nfs/dbraw/zinc/61/64/43/344616443.db2.gz HWYOWPBJJSAKEK-UHFFFAOYSA-N 0 0 207.160 1.296 10 0 BDAERN CCOC(=O)c1cc(C)c(C#N)cc1CO ZINC000396141940 344616468 /nfs/dbraw/zinc/61/64/68/344616468.db2.gz GVHCFEIJLFNRKB-UHFFFAOYSA-N 0 0 219.240 1.536 10 0 BDAERN CCc1ccc(O)c(C#N)c1CC(=O)OC ZINC000396143059 344616712 /nfs/dbraw/zinc/61/67/12/344616712.db2.gz LIIOQLWVYVLWQG-UHFFFAOYSA-N 0 0 219.240 1.542 10 0 BDAERN CCc1ccc(CC(=O)OC)c(O)c1C#N ZINC000396143308 344617014 /nfs/dbraw/zinc/61/70/14/344617014.db2.gz LZAWHBFCNNHLFT-UHFFFAOYSA-N 0 0 219.240 1.542 10 0 BDAERN CCc1c(C#N)cc(OC)cc1C(=O)OC ZINC000396143919 344617425 /nfs/dbraw/zinc/61/74/25/344617425.db2.gz BYSOEOVCSXUTRV-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN CCc1cc(O)c(C#N)c(CC(=O)OC)c1 ZINC000396144391 344617762 /nfs/dbraw/zinc/61/77/62/344617762.db2.gz PBXLMMLNNXVJLU-UHFFFAOYSA-N 0 0 219.240 1.542 10 0 BDAERN CCOC(=O)Cc1c(F)cccc1C=O ZINC000396098292 344599515 /nfs/dbraw/zinc/59/95/15/344599515.db2.gz OGWJZQWZBPXDBB-UHFFFAOYSA-N 0 0 210.204 1.744 10 0 BDAERN COC(=O)Cc1ccc(C)c([N+](=O)[O-])c1C ZINC000396092802 344599660 /nfs/dbraw/zinc/59/96/60/344599660.db2.gz FVRCKYSASRGCAH-UHFFFAOYSA-N 0 0 223.228 1.927 10 0 BDAERN COC(=O)Cc1cc(F)c([N+](=O)[O-])cc1C ZINC000396093286 344600068 /nfs/dbraw/zinc/60/00/68/344600068.db2.gz IHLIZADGVIIFKJ-UHFFFAOYSA-N 0 0 227.191 1.758 10 0 BDAERN COC(=O)Cc1c(C)cc([N+](=O)[O-])cc1C ZINC000396102067 344602716 /nfs/dbraw/zinc/60/27/16/344602716.db2.gz WCBJHKXTPGBAJW-UHFFFAOYSA-N 0 0 223.228 1.927 10 0 BDAERN NS(=O)(=O)c1c(F)cc(C(F)F)cc1F ZINC000396107922 344603992 /nfs/dbraw/zinc/60/39/92/344603992.db2.gz ADWZIVVWWXXYDI-UHFFFAOYSA-N 0 0 243.181 1.550 10 0 BDAERN COC(=O)c1c(C)ccc([N+](=O)[O-])c1F ZINC000396114969 344606492 /nfs/dbraw/zinc/60/64/92/344606492.db2.gz GQZMAFSRHVKVBV-UHFFFAOYSA-N 0 0 213.164 1.829 10 0 BDAERN NS(=O)(=O)c1cc(F)c(F)cc1C(F)F ZINC000396116873 344607081 /nfs/dbraw/zinc/60/70/81/344607081.db2.gz VXJHEOOIRIJVLI-UHFFFAOYSA-N 0 0 243.181 1.550 10 0 BDAERN COC(=O)c1c(C)cc([N+](=O)[O-])cc1F ZINC000396118727 344608090 /nfs/dbraw/zinc/60/80/90/344608090.db2.gz NOWOZGUETRIWFF-UHFFFAOYSA-N 0 0 213.164 1.829 10 0 BDAERN Cc1cccc(-c2nn(C)c(=S)[nH]2)n1 ZINC000127799048 344654631 /nfs/dbraw/zinc/65/46/31/344654631.db2.gz HSMXIWYQGXDQOP-UHFFFAOYSA-N 0 0 206.274 1.474 10 0 BDAERN CCSC[C@H](C)NC(=O)C(F)(F)F ZINC000127800159 344654761 /nfs/dbraw/zinc/65/47/61/344654761.db2.gz ODFAFYDZZDTULF-YFKPBYRVSA-N 0 0 215.240 1.807 10 0 BDAERN CCc1nc2nc(C)nn2c(Cl)c1C ZINC000127917802 344680673 /nfs/dbraw/zinc/68/06/73/344680673.db2.gz GAJSYSOOPTVMQE-UHFFFAOYSA-N 0 0 210.668 1.957 10 0 BDAERN Cc1c(O)cc(CO)cc1Br ZINC000215480802 344677264 /nfs/dbraw/zinc/67/72/64/344677264.db2.gz XZEHFJHZBZZCNA-UHFFFAOYSA-N 0 0 217.062 1.955 10 0 BDAERN COC(=O)c1cc(F)c(C=O)c(C#N)c1 ZINC000396145864 344619277 /nfs/dbraw/zinc/61/92/77/344619277.db2.gz UVSXUZFVSMJDHX-UHFFFAOYSA-N 0 0 207.160 1.296 10 0 BDAERN COC(=O)Cc1c(O)ccc(F)c1C#N ZINC000396147470 344621174 /nfs/dbraw/zinc/62/11/74/344621174.db2.gz FFKTVBRUEBMSOL-UHFFFAOYSA-N 0 0 209.176 1.118 10 0 BDAERN CCOC(=O)c1cc(CO)c(C)cc1C#N ZINC000396148223 344621404 /nfs/dbraw/zinc/62/14/04/344621404.db2.gz MTGHNNCDKZTWJX-UHFFFAOYSA-N 0 0 219.240 1.536 10 0 BDAERN CCc1c(C#N)ccc(O)c1C(=O)OC ZINC000396148358 344622574 /nfs/dbraw/zinc/62/25/74/344622574.db2.gz ZLWUOZRYDUMXGJ-UHFFFAOYSA-N 0 0 205.213 1.613 10 0 BDAERN COC(=O)c1cc(C#N)cc(Cl)c1C=O ZINC000396150134 344623467 /nfs/dbraw/zinc/62/34/67/344623467.db2.gz AKZADMMMMHWWBQ-UHFFFAOYSA-N 0 0 223.615 1.811 10 0 BDAERN COC(=O)c1cc(F)cc([N+](=O)[O-])c1C#N ZINC000396150798 344623761 /nfs/dbraw/zinc/62/37/61/344623761.db2.gz KMIWAGIRWMYGEO-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN CCOC(=O)Cc1ncc(C#N)cc1F ZINC000396151342 344624223 /nfs/dbraw/zinc/62/42/23/344624223.db2.gz KZQFRDFOAGXEQA-UHFFFAOYSA-N 0 0 208.192 1.198 10 0 BDAERN COC(=O)Cc1cc(C)cc(CO)c1C#N ZINC000396153333 344625717 /nfs/dbraw/zinc/62/57/17/344625717.db2.gz DXTKVRGQTPGMLT-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN COC(=O)Cc1c(O)ccc(C)c1C#N ZINC000396154586 344626428 /nfs/dbraw/zinc/62/64/28/344626428.db2.gz OYNASOBRGMFJHC-UHFFFAOYSA-N 0 0 205.213 1.288 10 0 BDAERN CCc1cc(C#N)cc(C(=O)OC)c1C=O ZINC000396155831 344627355 /nfs/dbraw/zinc/62/73/55/344627355.db2.gz GPCBHADUJDQKRF-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN COC(=O)c1c(Cl)c(C#N)ccc1[N+](=O)[O-] ZINC000396156158 344627615 /nfs/dbraw/zinc/62/76/15/344627615.db2.gz IFOQFJDGAJQKGU-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN CCc1c(C=O)ccc(C#N)c1C(=O)OC ZINC000396156754 344628002 /nfs/dbraw/zinc/62/80/02/344628002.db2.gz IORDSSMBUVVUGV-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCOC(=O)Cc1c(F)ccc(O)c1C#N ZINC000396156650 344628055 /nfs/dbraw/zinc/62/80/55/344628055.db2.gz SPDIJINCXPIKLX-UHFFFAOYSA-N 0 0 223.203 1.509 10 0 BDAERN CCc1ccc(C(=O)OC)c(C#N)c1C=O ZINC000396156640 344628112 /nfs/dbraw/zinc/62/81/12/344628112.db2.gz HXVBHONVSRBSPY-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCOC(=O)c1cc(F)c(C#N)cc1OC ZINC000396157262 344628341 /nfs/dbraw/zinc/62/83/41/344628341.db2.gz FTICDAKDSGGBPU-UHFFFAOYSA-N 0 0 223.203 1.883 10 0 BDAERN CCc1cc(C#N)c(F)cc1CC(=O)OC ZINC000396157153 344628671 /nfs/dbraw/zinc/62/86/71/344628671.db2.gz SYWHRIMSPOHAMM-UHFFFAOYSA-N 0 0 221.231 1.975 10 0 BDAERN COC(=O)c1ccc(OC)c(C#N)c1F ZINC000396172718 344631369 /nfs/dbraw/zinc/63/13/69/344631369.db2.gz YXEXIFQQOGLLNK-UHFFFAOYSA-N 0 0 209.176 1.493 10 0 BDAERN COC(=O)Cc1c(C#N)ccc(F)c1C=O ZINC000396158525 344631818 /nfs/dbraw/zinc/63/18/18/344631818.db2.gz KYPWKCRYSPNEHX-UHFFFAOYSA-N 0 0 221.187 1.225 10 0 BDAERN COC(=O)c1c(F)ccc([N+](=O)[O-])c1C#N ZINC000396158834 344631915 /nfs/dbraw/zinc/63/19/15/344631915.db2.gz WCEIMOIPRRIXFO-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN COC(=O)c1c(C#N)ccc(F)c1OC ZINC000396159860 344632981 /nfs/dbraw/zinc/63/29/81/344632981.db2.gz INQNDBXLCWLGTI-UHFFFAOYSA-N 0 0 209.176 1.493 10 0 BDAERN COC(=O)Cc1cc(CO)c(C#N)cc1C ZINC000396161251 344633767 /nfs/dbraw/zinc/63/37/67/344633767.db2.gz ZDHSAJSXUVIZLJ-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1Cl ZINC000396161380 344633778 /nfs/dbraw/zinc/63/37/78/344633778.db2.gz NMFQEVUHPGWDTE-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN 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/nfs/dbraw/zinc/51/90/55/345519055.db2.gz CGZQTVTVEFVPTO-SNVBAGLBSA-N 0 0 240.347 1.454 10 0 BDAERN Nc1nc(Cl)nc(C2CCOCC2)n1 ZINC000137372526 345615526 /nfs/dbraw/zinc/61/55/26/345615526.db2.gz BMYNOLKEKXLGQM-UHFFFAOYSA-N 0 0 214.656 1.001 10 0 BDAERN c1ccc(C2(c3nn[nH]n3)CCC2)nc1 ZINC000095251465 345685031 /nfs/dbraw/zinc/68/50/31/345685031.db2.gz FDXFPVWGFMZZLN-UHFFFAOYSA-N 0 0 201.233 1.065 10 0 BDAERN O=Cc1sc(N2CCC[C@H](O)C2)nc1Cl ZINC000082699338 537906945 /nfs/dbraw/zinc/90/69/45/537906945.db2.gz VSKKTYAILWWZHG-LURJTMIESA-N 0 0 246.719 1.570 10 0 BDAERN NC(=O)C1(OC(=O)c2ccc(F)cc2)CC1 ZINC000113872656 345754896 /nfs/dbraw/zinc/75/48/96/345754896.db2.gz BNDCMQKSIMPYTJ-UHFFFAOYSA-N 0 0 223.203 1.000 10 0 BDAERN CCO[C@H](C)Oc1cccc(OC)c1CCO ZINC000114061397 345756040 /nfs/dbraw/zinc/75/60/40/345756040.db2.gz NTVMCMUBHKRSBU-JTQLQIEISA-N 0 0 240.299 1.991 10 0 BDAERN COc1ccc(-c2ncncc2C=O)cc1 ZINC000066346138 345703565 /nfs/dbraw/zinc/70/35/65/345703565.db2.gz BPFUJRLYCLJOGF-UHFFFAOYSA-N 0 0 214.224 1.965 10 0 BDAERN Nc1ncnn2c1ccc2C1(O)CCCCC1 ZINC000206396247 345757916 /nfs/dbraw/zinc/75/79/16/345757916.db2.gz CGCSFIVSOOVMPB-UHFFFAOYSA-N 0 0 232.287 1.463 10 0 BDAERN O=C1CCCc2c1ccn2-c1ccon1 ZINC000061684181 345822902 /nfs/dbraw/zinc/82/29/02/345822902.db2.gz JWRMKIYFLGPZAJ-UHFFFAOYSA-N 0 0 202.213 1.984 10 0 BDAERN CCC/C=C/CC(C(=O)OC)C(=O)OC ZINC000033844050 345812368 /nfs/dbraw/zinc/81/23/68/345812368.db2.gz OFOCVWIEUIHRMG-VOTSOKGWSA-N 0 0 214.261 1.695 10 0 BDAERN N#Cc1ccc2nc(N3CC[NH2+]CC3)ccc2c1 ZINC000034082419 345816461 /nfs/dbraw/zinc/81/64/61/345816461.db2.gz NKWFAUALMFRAPD-UHFFFAOYSA-N 0 0 238.294 1.516 10 0 BDAERN COC(=O)[C@](C)(O)CC(=O)c1ccccc1 ZINC000136747614 345819825 /nfs/dbraw/zinc/81/98/25/345819825.db2.gz PBIISUGAMGRDOZ-GFCCVEGCSA-N 0 0 222.240 1.183 10 0 BDAERN COC(=O)[C@@](C)(O)c1cccc(Cl)c1 ZINC000050974107 345767616 /nfs/dbraw/zinc/76/76/16/345767616.db2.gz HFMPKDSKXKZJNV-JTQLQIEISA-N 0 0 214.648 1.721 10 0 BDAERN Cc1ccc([C@H]2CC[C@H](C(=O)[O-])[NH2+]2)cc1 ZINC000082379714 178921041 /nfs/dbraw/zinc/92/10/41/178921041.db2.gz SKQLXMFYXIIUIN-GHMZBOCLSA-N 0 0 205.257 1.873 10 0 BDAERN OCc1nc(Br)c2ccccn21 ZINC000258086517 345779685 /nfs/dbraw/zinc/77/96/85/345779685.db2.gz DFOKUVOQYLKLBX-UHFFFAOYSA-N 0 0 227.061 1.589 10 0 BDAERN O=C(c1cnn([C@@H]2CCOC2)c1)C(F)(F)F ZINC000069625856 345786180 /nfs/dbraw/zinc/78/61/80/345786180.db2.gz ZROGTNFFOZZSHM-SSDOTTSWSA-N 0 0 234.177 1.590 10 0 BDAERN Cc1cn(CC(F)(F)C(F)F)nc1N ZINC000306250967 537911361 /nfs/dbraw/zinc/91/13/61/537911361.db2.gz QJJYJYMRWBYVCS-UHFFFAOYSA-N 0 0 211.162 1.674 10 0 BDAERN CC(C)(CCO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300371641 345804849 /nfs/dbraw/zinc/80/48/49/345804849.db2.gz MRMHEJNOKLJESR-JGPRNRPPSA-N 0 0 225.332 1.557 10 0 BDAERN Cc1ccc(C(=O)CN2CC[C@@H](O)C2)s1 ZINC000061710901 345843709 /nfs/dbraw/zinc/84/37/09/345843709.db2.gz URRZCOMSLMDYGY-SECBINFHSA-N 0 0 225.313 1.306 10 0 BDAERN CC(=O)c1ccc(N2CC[C@H](O)C2)cc1 ZINC000061710612 345844016 /nfs/dbraw/zinc/84/40/16/345844016.db2.gz UTXSJBFTZBDOHY-LBPRGKRZSA-N 0 0 205.257 1.460 10 0 BDAERN COCCOc1ccc(N)cc1NC(C)=O ZINC000141521017 345846502 /nfs/dbraw/zinc/84/65/02/345846502.db2.gz NVDRFGIVLVFMEC-UHFFFAOYSA-N 0 0 224.260 1.252 10 0 BDAERN CNC(=S)N/N=C/c1ccc(O)cc1Cl ZINC000169513964 345847893 /nfs/dbraw/zinc/84/78/93/345847893.db2.gz LZBPEZNGNPQBFH-LFYBBSHMSA-N 0 0 243.719 1.473 10 0 BDAERN COc1ccc2c(c1)-c1nc(C=O)cn1C2 ZINC000218516279 345853610 /nfs/dbraw/zinc/85/36/10/345853610.db2.gz YLMDUTVWLPRPIT-UHFFFAOYSA-N 0 0 214.224 1.733 10 0 BDAERN CCOC(=O)[C@@H]1c2ccccc2C(=O)N1C ZINC000219529608 345859341 /nfs/dbraw/zinc/85/93/41/345859341.db2.gz QWVYITQVVLBTPI-JTQLQIEISA-N 0 0 219.240 1.376 10 0 BDAERN COc1ccc2c(c1OC)CO[C@@H](C)C2=O ZINC000141330130 345860144 /nfs/dbraw/zinc/86/01/44/345860144.db2.gz YFYYVHCMMOFYJT-ZETCQYMHSA-N 0 0 222.240 1.805 10 0 BDAERN CC(C)(C)n1nnc(Cc2ccc(CO)cc2)n1 ZINC000034405567 345827106 /nfs/dbraw/zinc/82/71/06/345827106.db2.gz RVRMGKXDEXJICP-UHFFFAOYSA-N 0 0 246.314 1.511 10 0 BDAERN Nc1cc(-c2ccccn2)nn1C1CCOCC1 ZINC000142394936 345863063 /nfs/dbraw/zinc/86/30/63/345863063.db2.gz PFUNZUGUMMLKQW-UHFFFAOYSA-N 0 0 244.298 1.879 10 0 BDAERN O=c1[nH]c2c(c(=O)[nH]1)CC[C@H]2c1ccccc1 ZINC000034416502 345828788 /nfs/dbraw/zinc/82/87/88/345828788.db2.gz CNPYJBLTBHXQFR-VIFPVBQESA-N 0 0 228.251 1.141 10 0 BDAERN COC(=O)[C@H](Cc1ccc(OC)cc1)C(C)=O ZINC000034557627 345831424 /nfs/dbraw/zinc/83/14/24/345831424.db2.gz RYLCDCFJRTXQPZ-GFCCVEGCSA-N 0 0 236.267 1.616 10 0 BDAERN CCc1cn2c(n1)nc(-c1ccccc1)nc2N ZINC000034558206 345831569 /nfs/dbraw/zinc/83/15/69/345831569.db2.gz PSZUYJVXCIUHPG-UHFFFAOYSA-N 0 0 239.282 1.936 10 0 BDAERN O=c1[nH]cnc2c1CCCc1ccccc1-2 ZINC000034492404 345835962 /nfs/dbraw/zinc/83/59/62/345835962.db2.gz MQMXXOWTQZBFAE-UHFFFAOYSA-N 0 0 212.252 1.926 10 0 BDAERN CCC(=O)CCNC(=O)OC(C)(C)C ZINC000143801526 345867049 /nfs/dbraw/zinc/86/70/49/345867049.db2.gz NTXCZTBJMRARGW-UHFFFAOYSA-N 0 0 201.266 1.880 10 0 BDAERN Nc1cc(-c2ccccc2Cl)n[nH]c1=O ZINC000077058833 345871390 /nfs/dbraw/zinc/87/13/90/345871390.db2.gz ILTMIPNOZDLFLO-UHFFFAOYSA-N 0 0 221.647 1.673 10 0 BDAERN N#Cc1cccc(C2=CC[C@@H](C(=O)NN)CC2)c1 ZINC000145030832 345928408 /nfs/dbraw/zinc/92/84/08/345928408.db2.gz MRYGUGDYRLZCRU-GFCCVEGCSA-N 0 0 241.294 1.732 10 0 BDAERN Cc1cccc(-n2cc(C=O)nn2)c1C ZINC000085272227 345929407 /nfs/dbraw/zinc/92/94/07/345929407.db2.gz ZJKUUUYLEGFPKN-UHFFFAOYSA-N 0 0 201.229 1.697 10 0 BDAERN C[C@H]1[C@H](CO)CCN1c1ccc(C=O)o1 ZINC000307595028 537923120 /nfs/dbraw/zinc/92/31/20/537923120.db2.gz KZKAEHQCBPUBHI-IUCAKERBSA-N 0 0 209.245 1.299 10 0 BDAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCC(CCO)CC1 ZINC000400915554 345900423 /nfs/dbraw/zinc/90/04/23/345900423.db2.gz CPLJCHYTASMQLZ-CLLJXQQHSA-N 0 0 237.343 1.654 10 0 BDAERN C[C@@H](Cc1ccccc1)[NH+]1CC(C(=O)[O-])C1 ZINC000083416575 345918306 /nfs/dbraw/zinc/91/83/06/345918306.db2.gz WZFWDQHPHFKHSC-JTQLQIEISA-N 0 0 219.284 1.634 10 0 BDAERN C[C@@H](OS(C)(=O)=O)c1ccnc(Cl)c1 ZINC000144659400 345923423 /nfs/dbraw/zinc/92/34/23/345923423.db2.gz ZFZOZGNPERRWEM-ZCFIWIBFSA-N 0 0 235.692 1.772 10 0 BDAERN Cc1oc(C)c(C(=O)NC2CC(CO)C2)c1C ZINC000620888077 345956133 /nfs/dbraw/zinc/95/61/33/345956133.db2.gz SRDREHWXVDNLTG-UHFFFAOYSA-N 0 0 237.299 1.706 10 0 BDAERN O=C(C(C1CC1)C1CC1)N1CC=CCN1 ZINC000628223183 345963302 /nfs/dbraw/zinc/96/33/02/345963302.db2.gz VXRHWAAWSIHAFV-UHFFFAOYSA-N 0 0 206.289 1.326 10 0 BDAERN Nc1cc(-c2cnccn2)nc(C2CC2)n1 ZINC000087908828 345940271 /nfs/dbraw/zinc/94/02/71/345940271.db2.gz IVRLTJFRQYTWIM-UHFFFAOYSA-N 0 0 213.244 1.393 10 0 BDAERN O=C(Cc1cccc(Cl)c1)N1CC=CCN1 ZINC000628224664 345965996 /nfs/dbraw/zinc/96/59/96/345965996.db2.gz WGKZHCBFXCMPCC-UHFFFAOYSA-N 0 0 236.702 1.786 10 0 BDAERN Cc1ccc2c(c1)N[C@@H]1COC[C@@H]1C(=O)N2 ZINC000082368504 178947661 /nfs/dbraw/zinc/94/76/61/178947661.db2.gz NHWYUBMADFSGEJ-GZMMTYOYSA-N 0 0 218.256 1.374 10 0 BDAERN O=C([C@@H]1CCOc2ccccc21)N1CC=CCN1 ZINC000628224662 345966214 /nfs/dbraw/zinc/96/62/14/345966214.db2.gz WFUNXYMEGQNRPC-GFCCVEGCSA-N 0 0 244.294 1.456 10 0 BDAERN O=C([C@@H]1CC[C@@H]2C[C@@H]2C1)N1CC=CCN1 ZINC000628219393 345950677 /nfs/dbraw/zinc/95/06/77/345950677.db2.gz LOUQXPQYRKMIJW-GMTAPVOTSA-N 0 0 206.289 1.326 10 0 BDAERN Cc1ncc(Cn2cccc(N)c2=O)s1 ZINC000718905196 537928911 /nfs/dbraw/zinc/92/89/11/537928911.db2.gz JQADYKNAOCVGTP-UHFFFAOYSA-N 0 0 221.285 1.244 10 0 BDAERN CCc1ccc2c(c1)C[NH2+][C@@H](C(=O)[O-])C2 ZINC000075606130 537930126 /nfs/dbraw/zinc/93/01/26/537930126.db2.gz PPDGNOWYYIBGPE-LLVKDONJSA-N 0 0 205.257 1.348 10 0 BDAERN O=CCc1c(Cl)ncnc1-c1ccccn1 ZINC000147439507 346025502 /nfs/dbraw/zinc/02/55/02/346025502.db2.gz RANAEERVKMJLMV-UHFFFAOYSA-N 0 0 233.658 1.933 10 0 BDAERN Cc1cc(C)cc(-c2cc(=O)[nH]c(=O)[nH]2)c1 ZINC000148686449 346039498 /nfs/dbraw/zinc/03/94/98/346039498.db2.gz ZUKKUTYPJXHFRP-UHFFFAOYSA-N 0 0 216.240 1.347 10 0 BDAERN O=C1CCC(CCO)(c2ccccn2)CC1 ZINC000149434770 346110080 /nfs/dbraw/zinc/11/00/80/346110080.db2.gz UDZCRPXPHSUJIO-UHFFFAOYSA-N 0 0 219.284 1.845 10 0 BDAERN CCOC(=O)c1nc2ccc(OC)cn2c1C ZINC000096320929 346112273 /nfs/dbraw/zinc/11/22/73/346112273.db2.gz XLNVXELKYXUXHU-UHFFFAOYSA-N 0 0 234.255 1.828 10 0 BDAERN CCn1cc(-c2ccc(C)nc2CO)cn1 ZINC000669371949 537948354 /nfs/dbraw/zinc/94/83/54/537948354.db2.gz CEWSPDFNHQDEOO-UHFFFAOYSA-N 0 0 217.272 1.766 10 0 BDAERN CC(C)(C)OC(=O)N1CC(CO)(C[C@@H]2CO2)C1 ZINC000669371877 537948671 /nfs/dbraw/zinc/94/86/71/537948671.db2.gz DFHZGKAUVLNMTM-SECBINFHSA-N 0 0 243.303 1.005 10 0 BDAERN Cc1c(Cl)n[nH+]c(NN(C)C)c1C ZINC000149624840 346134490 /nfs/dbraw/zinc/13/44/90/346134490.db2.gz REWFROCAZJIQAM-UHFFFAOYSA-N 0 0 200.673 1.635 10 0 BDAERN Cc1nc(-c2c(N)nsc2N)cs1 ZINC000235940716 346173340 /nfs/dbraw/zinc/17/33/40/346173340.db2.gz ZZSFMJZVFSHXQJ-UHFFFAOYSA-N 0 0 212.303 1.739 10 0 BDAERN O=C(CCCc1cccs1)N1CC=CCN1 ZINC000628226929 346174696 /nfs/dbraw/zinc/17/46/96/346174696.db2.gz KUNNPAXYVSZEPT-UHFFFAOYSA-N 0 0 236.340 1.974 10 0 BDAERN Cc1nc(Cl)nc(SC2COC2)c1N ZINC000235955425 346175157 /nfs/dbraw/zinc/17/51/57/346175157.db2.gz HHLCVEMFSYROAT-UHFFFAOYSA-N 0 0 231.708 1.512 10 0 BDAERN COc1cccc(C(=O)N2CC=CCN2)c1 ZINC000628227597 346175464 /nfs/dbraw/zinc/17/54/64/346175464.db2.gz LPSJHEUSKNPLAX-UHFFFAOYSA-N 0 0 218.256 1.212 10 0 BDAERN O=C(COc1ccccc1F)N1CC=CCN1 ZINC000628227617 346175564 /nfs/dbraw/zinc/17/55/64/346175564.db2.gz MRXWEBJOBVKGFM-UHFFFAOYSA-N 0 0 236.246 1.108 10 0 BDAERN Cc1ccccc1OCC(=O)N1CC=CCN1 ZINC000628227797 346176203 /nfs/dbraw/zinc/17/62/03/346176203.db2.gz SVSWULSSHLTWFE-UHFFFAOYSA-N 0 0 232.283 1.277 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000669374876 537952271 /nfs/dbraw/zinc/95/22/71/537952271.db2.gz BVCMVWIYQLLAHH-NKWVEPMBSA-N 0 0 245.266 1.657 10 0 BDAERN C[C@H]1CC(Cn2cc(N)nn2)C[C@H](C)O1 ZINC000724501514 537953796 /nfs/dbraw/zinc/95/37/96/537953796.db2.gz MSPIFDCJOROCHT-YUMQZZPRSA-N 0 0 210.281 1.064 10 0 BDAERN CNS(=O)(=O)[C@H](c1ccc(F)cc1)C1CC1 ZINC000669375609 537955814 /nfs/dbraw/zinc/95/58/14/537955814.db2.gz ONBUFFWWGXZKDL-NSHDSACASA-N 0 0 243.303 1.826 10 0 BDAERN Cc1cccc(-n2nnnc2CNC2CC2)c1C ZINC000054744439 179002310 /nfs/dbraw/zinc/00/23/10/179002310.db2.gz PBEQOJPYHMOQMG-UHFFFAOYSA-N 0 0 243.314 1.531 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1scnc1C ZINC000669375730 537956625 /nfs/dbraw/zinc/95/66/25/537956625.db2.gz SAQILCMETOCAKQ-ZCFIWIBFSA-N 0 0 220.319 1.062 10 0 BDAERN Cc1ccc(Cl)c(S(N)(=O)=O)c1F ZINC000167195856 346212093 /nfs/dbraw/zinc/21/20/93/346212093.db2.gz YEFISDKGQRWJEH-UHFFFAOYSA-N 0 0 223.656 1.435 10 0 BDAERN Cn1nnc(Br)c1[C@@H](O)C1CCC1 ZINC000236116483 346196572 /nfs/dbraw/zinc/19/65/72/346196572.db2.gz APLDRAICIHGBBL-ZETCQYMHSA-N 0 0 246.108 1.411 10 0 BDAERN Cn1nnc(Br)c1[C@@H](O)C1CC1 ZINC000236116402 346196703 /nfs/dbraw/zinc/19/67/03/346196703.db2.gz QHTUUINOZPKADI-LURJTMIESA-N 0 0 232.081 1.021 10 0 BDAERN Cc1cccc(=O)n1Cc1ccc(N)nc1 ZINC000050829638 179003499 /nfs/dbraw/zinc/00/34/99/179003499.db2.gz UPMFAACNMMPGMO-UHFFFAOYSA-N 0 0 215.256 1.182 10 0 BDAERN Nc1cc(F)c(Cl)cc1OC1COC1 ZINC000236340833 346228085 /nfs/dbraw/zinc/22/80/85/346228085.db2.gz SJXHCQGSTSWJLL-UHFFFAOYSA-N 0 0 217.627 1.839 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC[C@@H](C2CC2)C1 ZINC000669375762 537957614 /nfs/dbraw/zinc/95/76/14/537957614.db2.gz TZFTVGUVHBLAKH-NXEZZACHSA-N 0 0 217.334 1.504 10 0 BDAERN Cc1cccc(C(=O)CN2CCC[C@H](O)C2)c1 ZINC000050152765 179004384 /nfs/dbraw/zinc/00/43/84/179004384.db2.gz ALYKHFXSYZTTAR-ZDUSSCGKSA-N 0 0 233.311 1.634 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cc(C)cc(C)c1 ZINC000669375908 537957648 /nfs/dbraw/zinc/95/76/48/537957648.db2.gz YMTBVGJIVFKYPP-SNVBAGLBSA-N 0 0 227.329 1.914 10 0 BDAERN Nc1cc(NC[C@H]2CCCCO2)sn1 ZINC000236363154 346232188 /nfs/dbraw/zinc/23/21/88/346232188.db2.gz VCCNOZQGJHRJBV-SSDOTTSWSA-N 0 0 213.306 1.706 10 0 BDAERN Nc1cncc(Br)c1N1CCCO1 ZINC000236369918 346232992 /nfs/dbraw/zinc/23/29/92/346232992.db2.gz SGNWPJQOCPXAIW-UHFFFAOYSA-N 0 0 244.092 1.568 10 0 BDAERN O=C(CC1OCCO1)c1cccc2c1OCC2 ZINC000236395773 346234355 /nfs/dbraw/zinc/23/43/55/346234355.db2.gz OKJHZLBDMZPQJY-UHFFFAOYSA-N 0 0 234.251 1.567 10 0 BDAERN CC[C@H]1CCCC[C@H]1S(=O)(=O)NC ZINC000669375833 537958113 /nfs/dbraw/zinc/95/81/13/537958113.db2.gz WAZWEDJENDHVKI-DTWKUNHWSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cc(F)ccc1F ZINC000669375896 537958486 /nfs/dbraw/zinc/95/84/86/537958486.db2.gz YGYSGKJUOJRFEE-LURJTMIESA-N 0 0 235.255 1.575 10 0 BDAERN O=C1CCOC[C@H]1Cc1cncc(F)c1 ZINC000236265015 346218204 /nfs/dbraw/zinc/21/82/04/346218204.db2.gz LKPPYKKGDYWWPR-SECBINFHSA-N 0 0 209.220 1.369 10 0 BDAERN CNS(=O)(=O)CC1CCC(C)CC1 ZINC000669375920 537958623 /nfs/dbraw/zinc/95/86/23/537958623.db2.gz YRKGDYORZBPVCM-UHFFFAOYSA-N 0 0 205.323 1.362 10 0 BDAERN O=c1cc[nH]n1-c1cc(F)c(F)c(F)c1 ZINC000167264161 346224219 /nfs/dbraw/zinc/22/42/19/346224219.db2.gz LHVWRIWBJDQBNG-UHFFFAOYSA-N 0 0 214.146 1.995 10 0 BDAERN CNS(=O)(=O)C[C@H]1CCC[C@H](C)C1 ZINC000669375925 537957208 /nfs/dbraw/zinc/95/72/08/537957208.db2.gz YTYDHJFLHXOXFW-IUCAKERBSA-N 0 0 205.323 1.362 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc2c(c1)OCO2 ZINC000669376427 537961540 /nfs/dbraw/zinc/96/15/40/537961540.db2.gz RVPDVGMDIJRZHF-ZETCQYMHSA-N 0 0 243.284 1.026 10 0 BDAERN Cc1cccc(C(=O)N2C[C@@H](C)OC[C@H]2C)c1N ZINC000035782344 179012119 /nfs/dbraw/zinc/01/21/19/179012119.db2.gz WUDYOWZKBGEGHJ-GHMZBOCLSA-N 0 0 248.326 1.827 10 0 BDAERN CC(C)COc1ncnc(Cl)c1N ZINC000062364941 346243276 /nfs/dbraw/zinc/24/32/76/346243276.db2.gz SDBHNDAMRJIPGY-UHFFFAOYSA-N 0 0 201.657 1.747 10 0 BDAERN C[C@@H]1C[C@H]1CNc1nc(N)nc(Cl)n1 ZINC000167386696 346244091 /nfs/dbraw/zinc/24/40/91/346244091.db2.gz NIJWKZWXGGCANY-UHNVWZDZSA-N 0 0 213.672 1.175 10 0 BDAERN Cc1ccnn1Cc1ccc(Cl)nn1 ZINC000167422201 346246800 /nfs/dbraw/zinc/24/68/00/346246800.db2.gz MGZNILRZBFIUTE-UHFFFAOYSA-N 0 0 208.652 1.683 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccccc1F ZINC000669375935 537959384 /nfs/dbraw/zinc/95/93/84/537959384.db2.gz YYSVESKVLOUZGJ-SSDOTTSWSA-N 0 0 217.265 1.436 10 0 BDAERN Cc1cccc(C(=O)N2[C@H](C)COC[C@H]2C)n1 ZINC000130357552 179013733 /nfs/dbraw/zinc/01/37/33/179013733.db2.gz GBQFVVXOLFEPBS-GHMZBOCLSA-N 0 0 234.299 1.639 10 0 BDAERN CNS(=O)(=O)[C@H]1CC(C)(C)CC[C@@H]1C ZINC000669376010 537959793 /nfs/dbraw/zinc/95/97/93/537959793.db2.gz BLQCRXGOHMRAFD-IUCAKERBSA-N 0 0 219.350 1.750 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCCCC1(C)C ZINC000669376559 537960696 /nfs/dbraw/zinc/96/06/96/537960696.db2.gz YJHIMCPACVHDDX-SECBINFHSA-N 0 0 219.350 1.895 10 0 BDAERN COC[C@@H](C)n1ncc2c1ncnc2Cl ZINC000669377358 537964107 /nfs/dbraw/zinc/96/41/07/537964107.db2.gz NRNQUOQIGBXJAT-ZCFIWIBFSA-N 0 0 226.667 1.687 10 0 BDAERN CC[C@@H]1CC[C@@H](C)N1CC(F)(F)CN ZINC000308590200 537966010 /nfs/dbraw/zinc/96/60/10/537966010.db2.gz UWTUAHDCFXVAMY-RKDXNWHRSA-N 0 0 206.280 1.843 10 0 BDAERN CNC(=O)c1ccc(Cl)nc1Cl ZINC000034451386 346288757 /nfs/dbraw/zinc/28/87/57/346288757.db2.gz HDALGUCPOMRQEG-UHFFFAOYSA-N 0 0 205.044 1.748 10 0 BDAERN Cc1cccc(C)c1NC(=O)[C@H]1CSCN1 ZINC000019439764 179042102 /nfs/dbraw/zinc/04/21/02/179042102.db2.gz RNWSSMTUPILBEW-SNVBAGLBSA-N 0 0 236.340 1.904 10 0 BDAERN Cc1cccc(C)c1O[C@H](CCC[NH3+])C(=O)[O-] ZINC000077374060 179048089 /nfs/dbraw/zinc/04/80/89/179048089.db2.gz HHHBYVJVNZULGX-LLVKDONJSA-N 0 0 237.299 1.874 10 0 BDAERN Cc1ccc(N)cc1-c1c[nH]c(=O)cn1 ZINC000669378794 537970849 /nfs/dbraw/zinc/97/08/49/537970849.db2.gz NUDVPQYARFTHDF-UHFFFAOYSA-N 0 0 201.229 1.328 10 0 BDAERN CCS(=O)(=O)Nc1cccc2c1CCN2 ZINC000669378773 537973584 /nfs/dbraw/zinc/97/35/84/537973584.db2.gz MPZJHUAXNLTBFX-UHFFFAOYSA-N 0 0 226.301 1.416 10 0 BDAERN CCCC(=O)N1CCNc2ncccc2C1 ZINC000669378741 537972671 /nfs/dbraw/zinc/97/26/71/537972671.db2.gz KVOCUSYWMNADBW-UHFFFAOYSA-N 0 0 219.288 1.636 10 0 BDAERN Nc1nccnc1NCc1cncs1 ZINC000230613299 346379065 /nfs/dbraw/zinc/37/90/65/346379065.db2.gz WYCXRYFXENWUJK-UHFFFAOYSA-N 0 0 207.262 1.127 10 0 BDAERN C[C@H]1C[C@H](c2ncc(C(=O)[O-])s2)CC[NH2+]1 ZINC000669378785 537973387 /nfs/dbraw/zinc/97/33/87/537973387.db2.gz NJBWPCDKUDSQMT-NKWVEPMBSA-N 0 0 226.301 1.697 10 0 BDAERN CC[C@H](C)Cc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000669378912 537973451 /nfs/dbraw/zinc/97/34/51/537973451.db2.gz SOMPGUFMLBJSNI-ZETCQYMHSA-N 0 0 224.260 1.557 10 0 BDAERN O=C(N[C@@H]1CCCC[C@H]1CO)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300745146 346436045 /nfs/dbraw/zinc/43/60/45/346436045.db2.gz YLJDESQGDOKPCB-IEECTRCBSA-N 0 0 237.343 1.700 10 0 BDAERN CN(C)NC1=NC2(CS1)CCCCC2 ZINC000148809945 346449468 /nfs/dbraw/zinc/44/94/68/346449468.db2.gz XCWTZBMHUYIELO-UHFFFAOYSA-N 0 0 213.350 1.858 10 0 BDAERN CSc1ncc(Br)c(C=O)n1 ZINC000149268685 346504004 /nfs/dbraw/zinc/50/40/04/346504004.db2.gz JPGNEVZOYHXNLA-UHFFFAOYSA-N 0 0 233.090 1.774 10 0 BDAERN COc1cccc(Cl)c1[C@H](O)CO ZINC000162110530 346509407 /nfs/dbraw/zinc/50/94/07/346509407.db2.gz MOSGREAIVQZFES-SSDOTTSWSA-N 0 0 202.637 1.374 10 0 BDAERN OCc1cccc(-n2cc(Cl)cn2)n1 ZINC000051042554 346488380 /nfs/dbraw/zinc/48/83/80/346488380.db2.gz MMNZPUJBRJXCKT-UHFFFAOYSA-N 0 0 209.636 1.413 10 0 BDAERN Cc1cccc(C[C@H]2CC(=O)NC2=O)c1 ZINC000101111739 179105986 /nfs/dbraw/zinc/10/59/86/179105986.db2.gz VMMYQHHWRUTQKL-JTQLQIEISA-N 0 0 203.241 1.200 10 0 BDAERN Cc1cccc(C[C@H]2CC[C@H](C(=O)[O-])[NH2+]2)c1 ZINC000083010707 179106292 /nfs/dbraw/zinc/10/62/92/179106292.db2.gz WWJIAZSUHPEIQQ-VXGBXAGGSA-N 0 0 219.284 1.743 10 0 BDAERN Cn1cc(CC[C@@H]2CSCC2=O)cn1 ZINC000230768620 347099491 /nfs/dbraw/zinc/09/94/91/347099491.db2.gz YIVBNRHNNXJGDZ-SECBINFHSA-N 0 0 210.302 1.285 10 0 BDAERN CC(C)(Br)C(=O)NCc1ccon1 ZINC000162833249 346539293 /nfs/dbraw/zinc/53/92/93/346539293.db2.gz OOVUAMHPYREBMQ-UHFFFAOYSA-N 0 0 247.092 1.464 10 0 BDAERN C[C@@H](NC(=O)NCC1(CCO)CC1)C(C)(C)C ZINC000187091826 346554163 /nfs/dbraw/zinc/55/41/63/346554163.db2.gz YNCMZOLQBRJMHE-SNVBAGLBSA-N 0 0 242.363 1.883 10 0 BDAERN CCC[C@H](C)NC(=O)NCC1CC(O)C1 ZINC000636453061 346581685 /nfs/dbraw/zinc/58/16/85/346581685.db2.gz OKDMLSUMRBHYME-IDKOKCKLSA-N 0 0 214.309 1.245 10 0 BDAERN CS(=O)(=O)[C@H]1CCC[C@@H](C(=O)C(F)F)C1 ZINC000163970456 346585144 /nfs/dbraw/zinc/58/51/44/346585144.db2.gz AYXZUEULAXIKKZ-RQJHMYQMSA-N 0 0 240.271 1.424 10 0 BDAERN C[C@@H]([NH3+])c1nc(C2CC2)c(C(=O)[O-])s1 ZINC000164334075 346601352 /nfs/dbraw/zinc/60/13/52/346601352.db2.gz PKIPMKBMSQWXRE-SCSAIBSYSA-N 0 0 212.274 1.738 10 0 BDAERN C[C@H](NC(=O)[C@]1(C)CCCS1)C(N)=S ZINC000164666760 346615492 /nfs/dbraw/zinc/61/54/92/346615492.db2.gz ZDHHNJQARVHWRO-RCOVLWMOSA-N 0 0 232.374 1.063 10 0 BDAERN Cc1cccc(N)c1C(=O)NC[C@@H](O)C1CC1 ZINC000071276966 179119583 /nfs/dbraw/zinc/11/95/83/179119583.db2.gz NIPDXNZESJNEOW-LLVKDONJSA-N 0 0 234.299 1.078 10 0 BDAERN C=CC(=O)NCP(=O)(OCC)OCC ZINC000079247214 346645476 /nfs/dbraw/zinc/64/54/76/346645476.db2.gz HNJGWTUAUFUMQC-UHFFFAOYSA-N 0 0 221.193 1.512 10 0 BDAERN CCOC(=O)C1=COc2nc(C)ccc2[C@H]1O ZINC000585656096 346652832 /nfs/dbraw/zinc/65/28/32/346652832.db2.gz FUOXDKAWXAGPCH-SNVBAGLBSA-N 0 0 235.239 1.263 10 0 BDAERN Brc1cncc2cncnc12 ZINC000585681309 346653670 /nfs/dbraw/zinc/65/36/70/346653670.db2.gz ZEONSNQJDORPEC-UHFFFAOYSA-N 0 0 210.034 1.787 10 0 BDAERN CC(=O)CCC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000203587192 346641344 /nfs/dbraw/zinc/64/13/44/346641344.db2.gz XMTJDWVABCHEPC-VXGBXAGGSA-N 0 0 239.315 1.526 10 0 BDAERN Cn1c(C(F)(F)C(F)(F)F)n[nH]c1=S ZINC000167490049 346710550 /nfs/dbraw/zinc/71/05/50/346710550.db2.gz ALALEWMXFUIZCR-UHFFFAOYSA-N 0 0 233.165 1.758 10 0 BDAERN CC(C)CC(=O)N1CCCn2ncc(N)c21 ZINC000669380123 537985454 /nfs/dbraw/zinc/98/54/54/537985454.db2.gz PLFASMBFKMSKOE-UHFFFAOYSA-N 0 0 222.292 1.248 10 0 BDAERN Nc1ccccc1NCCCN1CCCC1=O ZINC000166836603 346692454 /nfs/dbraw/zinc/69/24/54/346692454.db2.gz MVBSDRHUHIVZDW-UHFFFAOYSA-N 0 0 233.315 1.693 10 0 BDAERN Cc1cccc(N[C@@]2(C(N)=O)CCSC2)c1 ZINC000037943365 179156751 /nfs/dbraw/zinc/15/67/51/179156751.db2.gz ZHEUVJZNYZPBSJ-LBPRGKRZSA-N 0 0 236.340 1.768 10 0 BDAERN CSCC(=O)NCC[C@@H]1CCCO1 ZINC000308191169 346730281 /nfs/dbraw/zinc/73/02/81/346730281.db2.gz ODBFQEVZCPVHQA-QMMMGPOBSA-N 0 0 203.307 1.035 10 0 BDAERN C[C@@H](Nc1nnnn1C)c1cccs1 ZINC000062938972 346751753 /nfs/dbraw/zinc/75/17/53/346751753.db2.gz QCOJTLKXHUPKFH-ZCFIWIBFSA-N 0 0 209.278 1.445 10 0 BDAERN O=C(Nc1nccnc1Cl)c1cc[nH]n1 ZINC000230684654 346755967 /nfs/dbraw/zinc/75/59/67/346755967.db2.gz JCYLDJLWZIQFTN-UHFFFAOYSA-N 0 0 223.623 1.105 10 0 BDAERN CC(C)N(C)Cc1nc(CO)cs1 ZINC000669380354 537986613 /nfs/dbraw/zinc/98/66/13/537986613.db2.gz YDOUSWKJPMUQQR-UHFFFAOYSA-N 0 0 200.307 1.476 10 0 BDAERN Cc1ccc(Cl)c2c(=O)oc(=O)[nH]c12 ZINC000062821918 347136860 /nfs/dbraw/zinc/13/68/60/347136860.db2.gz GFAHZYHKPSEZNJ-UHFFFAOYSA-N 0 0 211.604 1.443 10 0 BDAERN Cc1cccc(OC[C@H](CC(=O)[O-])[NH+](C)C)c1 ZINC000057528838 179171098 /nfs/dbraw/zinc/17/10/98/179171098.db2.gz IWAOHJCTIQVGGD-NSHDSACASA-N 0 0 237.299 1.779 10 0 BDAERN CNc1cnn(C(C)C)c(=O)c1Br ZINC000167798383 347169407 /nfs/dbraw/zinc/16/94/07/347169407.db2.gz UJZXNGNPVIRGDW-UHFFFAOYSA-N 0 0 246.108 1.628 10 0 BDAERN Cc1cccc(O[C@H](C)C(=O)NC2CC2)c1N ZINC000035283444 179174271 /nfs/dbraw/zinc/17/42/71/179174271.db2.gz MLOLPOZLWYVSIH-SECBINFHSA-N 0 0 234.299 1.623 10 0 BDAERN Cc1nc(C)c(F)c(N[C@H](C)C(C)(C)O)n1 ZINC000309788034 347164108 /nfs/dbraw/zinc/16/41/08/347164108.db2.gz ONNCFHFMOLEXDZ-SSDOTTSWSA-N 0 0 227.283 1.804 10 0 BDAERN Cc1cccc(O[C@H]2CCOC2=O)c1N ZINC000035283512 179175649 /nfs/dbraw/zinc/17/56/49/179175649.db2.gz BIKXITFCPKNZKI-VIFPVBQESA-N 0 0 207.229 1.272 10 0 BDAERN COc1ccc2c(c1)C(=O)[C@H](NC(C)=O)CC2 ZINC000039647501 347193271 /nfs/dbraw/zinc/19/32/71/347193271.db2.gz ROYBTGIGSTVEAD-GFCCVEGCSA-N 0 0 233.267 1.329 10 0 BDAERN O=c1nc2nc[nH]c2c(NCc2ccccc2)[nH]1 ZINC000039187579 347183971 /nfs/dbraw/zinc/18/39/71/347183971.db2.gz VQDXOMGYRHLOMX-UHFFFAOYSA-N 0 0 241.254 1.622 10 0 BDAERN CCOC(=O)CNP(=O)(OCC)OCC ZINC000039311072 347189046 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349059492 /nfs/dbraw/zinc/05/94/92/349059492.db2.gz HLYICQUKIPHQDJ-UHFFFAOYSA-N 0 0 236.315 1.538 10 0 BDAERN CN(C)c1ccc([C@H](O)C[C@@H]2CO2)cc1 ZINC000616572525 349062009 /nfs/dbraw/zinc/06/20/09/349062009.db2.gz WOJGMGFFJXGXNV-VXGBXAGGSA-N 0 0 207.273 1.575 10 0 BDAERN COc1cc(N)cnc1NC(=O)C(C)C ZINC000616571973 349064354 /nfs/dbraw/zinc/06/43/54/349064354.db2.gz JGFUEIZFBDIYHH-UHFFFAOYSA-N 0 0 209.249 1.267 10 0 BDAERN OC[C@H](O)CSCCc1c(F)cccc1F ZINC000402004539 349110896 /nfs/dbraw/zinc/11/08/96/349110896.db2.gz GBDAEMSUIFKWMB-QMMMGPOBSA-N 0 0 248.294 1.594 10 0 BDAERN C[C@@H](NC(=O)N1CC[C@@H](C)[C@H]1CO)C(C)(C)C ZINC000249026421 349152727 /nfs/dbraw/zinc/15/27/27/349152727.db2.gz ANFOJHPXMONWPC-GMTAPVOTSA-N 0 0 242.363 1.833 10 0 BDAERN Nc1cnn(C[C@@H]2CCCC(F)(F)C2)n1 ZINC000725250479 538026860 /nfs/dbraw/zinc/02/68/60/538026860.db2.gz KKNKZOIBLGVNOT-SSDOTTSWSA-N 0 0 216.235 1.686 10 0 BDAERN CC(C)(C)OC(=O)N1CC[C@@H]2CCC(=O)[C@@H]21 ZINC000202666834 350002390 /nfs/dbraw/zinc/00/23/90/350002390.db2.gz XBYLWHVCSNQMDJ-WCBMZHEXSA-N 0 0 225.288 1.975 10 0 BDAERN C[C@H]1C[C@H](O)CN(C(=O)OC(C)(C)C)C1 ZINC000141240913 349161634 /nfs/dbraw/zinc/16/16/34/349161634.db2.gz MEYHEQDHYZKZJR-IUCAKERBSA-N 0 0 215.293 1.624 10 0 BDAERN Nc1cnn(Cc2cc(F)ccc2F)n1 ZINC000725251068 538030162 /nfs/dbraw/zinc/03/01/62/538030162.db2.gz WPQSIWQNRMTADD-UHFFFAOYSA-N 0 0 210.187 1.187 10 0 BDAERN Cc1nc(-c2cnccn2)[nH]c(=S)c1C ZINC000045956263 179870274 /nfs/dbraw/zinc/87/02/74/179870274.db2.gz OUYSQHDNOLCXKQ-UHFFFAOYSA-N 0 0 218.285 1.839 10 0 BDAERN O[C@]12CCCC[C@@H]1CN(Cc1ncccn1)CC2 ZINC000160837589 349323999 /nfs/dbraw/zinc/32/39/99/349323999.db2.gz DAYWNTHCLDMWSG-OCCSQVGLSA-N 0 0 247.342 1.604 10 0 BDAERN COc1nc(-n2cc(C=O)cn2)cs1 ZINC000725253341 538037989 /nfs/dbraw/zinc/03/79/89/538037989.db2.gz HTYUGWCUOLMPHN-UHFFFAOYSA-N 0 0 209.230 1.150 10 0 BDAERN CC(C)Cc1sc(S(N)(=O)=O)cc1N ZINC000725254017 538042828 /nfs/dbraw/zinc/04/28/28/538042828.db2.gz 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1.848 10 0 BDAERN CC(C)(C)c1sc(S(N)(=O)=O)cc1N ZINC000725254187 538043648 /nfs/dbraw/zinc/04/36/48/538043648.db2.gz RQTZJAAADWGNCF-UHFFFAOYSA-N 0 0 234.346 1.275 10 0 BDAERN CC(C)=CC(=O)NC[C@H]1CCCC[C@H]1O ZINC000077205617 191006333 /nfs/dbraw/zinc/00/63/33/191006333.db2.gz ZTNWVTSERFQCJM-GHMZBOCLSA-N 0 0 211.305 1.620 10 0 BDAERN CCC[C@@H]1C[C@@H]1Nc1cc(C#N)cnn1 ZINC000397046762 350062397 /nfs/dbraw/zinc/06/23/97/350062397.db2.gz PSAHCYLCLRTIKE-ZJUUUORDSA-N 0 0 202.261 1.371 10 0 BDAERN CCC[C@H]1C[C@H]1Nc1cc(C#N)cnn1 ZINC000397046760 350063018 /nfs/dbraw/zinc/06/30/18/350063018.db2.gz PSAHCYLCLRTIKE-VHSXEESVSA-N 0 0 202.261 1.371 10 0 BDAERN CCc1noc([C@H](C)N[C@H](C)COC)n1 ZINC000382330657 350109647 /nfs/dbraw/zinc/10/96/47/350109647.db2.gz FOHZMPYNAXMXLX-SFYZADRCSA-N 0 0 213.281 1.318 10 0 BDAERN COC1(C(=O)C(C)(C)C)CCOCC1 ZINC000159406459 350110344 /nfs/dbraw/zinc/11/03/44/350110344.db2.gz VWEJFGISGPMVLF-UHFFFAOYSA-N 0 0 200.278 1.797 10 0 BDAERN COC(=O)[C@H](CC(=O)CC1CC1)C(=O)C(C)C ZINC000725248364 538050284 /nfs/dbraw/zinc/05/02/84/538050284.db2.gz SESBNVJQLADWQF-LLVKDONJSA-N 0 0 240.299 1.760 10 0 BDAERN Cc1nc(N)sc1S[C@@H]1CCOC1=O ZINC000019833110 180000808 /nfs/dbraw/zinc/00/08/08/180000808.db2.gz DUOSIRSSJHOQEC-RXMQYKEDSA-N 0 0 230.314 1.441 10 0 BDAERN Cc1nc(NC[C@@H]2CN(C)CCO2)sc1C ZINC000082160250 180019531 /nfs/dbraw/zinc/01/95/31/180019531.db2.gz DHAXXCAZDUGAPO-SNVBAGLBSA-N 0 0 241.360 1.502 10 0 BDAERN O=C(Nc1ccncc1[N+](=O)[O-])C1CC1 ZINC000218667101 350099098 /nfs/dbraw/zinc/09/90/98/350099098.db2.gz HTQXOHSLTBARFK-UHFFFAOYSA-N 0 0 207.189 1.338 10 0 BDAERN Cc1nc([C@@H](N)c2ccc(F)c(C)c2)no1 ZINC000050559489 180039810 /nfs/dbraw/zinc/03/98/10/180039810.db2.gz HVCJRUMLSOJMFM-JTQLQIEISA-N 0 0 221.235 1.874 10 0 BDAERN Cc1nc([C@H](C)NCc2nc[nH]n2)cs1 ZINC000037919708 180050896 /nfs/dbraw/zinc/05/08/96/180050896.db2.gz BSZFJKJDWCIKGU-LURJTMIESA-N 0 0 223.305 1.420 10 0 BDAERN Cc1nc([C@H](C)N[C@@H]2CCCNC2=O)cs1 ZINC000050395029 180050916 /nfs/dbraw/zinc/05/09/16/180050916.db2.gz SLXBZRGYCRHALA-IONNQARKSA-N 0 0 239.344 1.381 10 0 BDAERN Cc1nc([C@H](N)c2sccc2C)no1 ZINC000041674653 180054775 /nfs/dbraw/zinc/05/47/75/180054775.db2.gz BDQNIAIMNDDQDR-SSDOTTSWSA-N 0 0 209.274 1.796 10 0 BDAERN C[C@H](CC[S@@](C)=O)NC(=O)OC(C)(C)C ZINC000128773398 350133703 /nfs/dbraw/zinc/13/37/03/350133703.db2.gz FSXMSKNDAZAUJV-GLEZIHRCSA-N 0 0 235.349 1.668 10 0 BDAERN COCc1ccc2c(c1)N(CCO)CC2 ZINC000409434565 350135158 /nfs/dbraw/zinc/13/51/58/350135158.db2.gz PVMKOYPHUHTIHG-UHFFFAOYSA-N 0 0 207.273 1.188 10 0 BDAERN Cc1nc2cc(OCCO)ccc2s1 ZINC000045237804 180083642 /nfs/dbraw/zinc/08/36/42/180083642.db2.gz CGCXLYJAHHHYNY-UHFFFAOYSA-N 0 0 209.270 1.976 10 0 BDAERN CCOC(=O)c1cc2c([nH]1)[C@H](O)C(F)(F)CC2 ZINC000219862904 350143560 /nfs/dbraw/zinc/14/35/60/350143560.db2.gz YYPARUHPMDDERW-VIFPVBQESA-N 0 0 245.225 1.806 10 0 BDAERN COC(=O)[C@@H]1CC[C@H](Br)[C@H](O)C1 ZINC000148718700 350152807 /nfs/dbraw/zinc/15/28/07/350152807.db2.gz SQOUCOUCDZRJKH-DSYKOEDSSA-N 0 0 237.093 1.084 10 0 BDAERN CC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1 ZINC000220608272 350178507 /nfs/dbraw/zinc/17/85/07/350178507.db2.gz FQHKOKBFYBCHAX-JLHYYAGUSA-N 0 0 232.199 1.475 10 0 BDAERN Cc1nc[nH]c1CNC(=O)[C@@H]1CCC[C@H]1C ZINC000335993980 180119700 /nfs/dbraw/zinc/11/97/00/180119700.db2.gz LDKMYYLAJYWBSF-PSASIEDQSA-N 0 0 221.304 1.771 10 0 BDAERN Cc1nc[nH]c1CN[C@H](C)c1ccccn1 ZINC000054794059 180122465 /nfs/dbraw/zinc/12/24/65/180122465.db2.gz CZNYSOHWZHANES-SECBINFHSA-N 0 0 216.288 1.964 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)[C@@H]1CC1(C)C ZINC000725257709 538067495 /nfs/dbraw/zinc/06/74/95/538067495.db2.gz WKPFNAAHVDMIJQ-YIZRAAEISA-N 0 0 212.289 1.842 10 0 BDAERN Cc1ncc(I)c(C)n1 ZINC000040546814 180163372 /nfs/dbraw/zinc/16/33/72/180163372.db2.gz BQANPURTBPZZJX-UHFFFAOYSA-N 0 0 234.040 1.698 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000038095142 180164175 /nfs/dbraw/zinc/16/41/75/180164175.db2.gz WLFLGZRRXZPHPU-CABZTGNLSA-N 0 0 249.314 1.270 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCc1cccnc1 ZINC000038095031 180164314 /nfs/dbraw/zinc/16/43/14/180164314.db2.gz JVIJDIRRYMJWCT-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCc1ccco1 ZINC000038094788 180164351 /nfs/dbraw/zinc/16/43/51/180164351.db2.gz HGPUQDBEQWHMRW-UHFFFAOYSA-N 0 0 231.255 1.495 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@H]1CCC[C@@H]1C ZINC000071205219 180164413 /nfs/dbraw/zinc/16/44/13/180164413.db2.gz OYTCINCLYROPOO-UFBFGSQYSA-N 0 0 233.315 1.891 10 0 BDAERN [NH3+][C@H](Cc1ccc(N2CCCCC2)o1)C(=O)[O-] ZINC000044288905 350183773 /nfs/dbraw/zinc/18/37/73/350183773.db2.gz BIUNWMIJMVSNAG-SNVBAGLBSA-N 0 0 238.287 1.224 10 0 BDAERN CCOC(=O)[C@H]1CCCCCN1C(C)=O ZINC000003160959 350185417 /nfs/dbraw/zinc/18/54/17/350185417.db2.gz AJGRTFHKAWRDPE-SNVBAGLBSA-N 0 0 213.277 1.341 10 0 BDAERN CO[C@@H](C)C(=O)C(C)=C(O)C(C)(C)C ZINC000725257820 538070104 /nfs/dbraw/zinc/07/01/04/538070104.db2.gz XWTCFVSMGZJNIQ-YUMQZZPRSA-N 0 0 200.278 1.842 10 0 BDAERN c1cc(-c2nc(-c3ccncn3)n[nH]2)ccn1 ZINC000059670254 350212645 /nfs/dbraw/zinc/21/26/45/350212645.db2.gz XKHCMIIHHYEMJN-UHFFFAOYSA-N 0 0 224.227 1.324 10 0 BDAERN Cc1ncccc1C(=O)N1[C@H](C)COC[C@H]1C ZINC000130647706 180212774 /nfs/dbraw/zinc/21/27/74/180212774.db2.gz CTQYTEMDKSMVSG-NXEZZACHSA-N 0 0 234.299 1.639 10 0 BDAERN CNC(=C[N+](=O)[O-])Nc1ccc(C)cc1 ZINC000222148406 350231065 /nfs/dbraw/zinc/23/10/65/350231065.db2.gz KWJJJEBHGXVZFI-JXMROGBWSA-N 0 0 207.233 1.702 10 0 BDAERN Cc1ncccc1N[C@H](C)C[C@@H]1COCC[NH2+]1 ZINC000134071970 180227948 /nfs/dbraw/zinc/22/79/48/180227948.db2.gz NPCYWGWTFXMNLW-ZYHUDNBSSA-N 0 0 235.331 1.569 10 0 BDAERN Cc1nccn1CCCCc1nccnn1 ZINC000039109944 180235535 /nfs/dbraw/zinc/23/55/35/180235535.db2.gz WROCDSYKJTXFQU-UHFFFAOYSA-N 0 0 217.276 1.399 10 0 BDAERN C[N@H+](CCCCO)C1(C(=O)[O-])CCCCC1 ZINC000309263533 350247004 /nfs/dbraw/zinc/24/70/04/350247004.db2.gz QRQATZAHKSNICY-UHFFFAOYSA-N 0 0 229.320 1.478 10 0 BDAERN Cc1nccn1CCSc1ccc(N)cn1 ZINC000049330713 180262268 /nfs/dbraw/zinc/26/22/68/180262268.db2.gz UFJXUAHHLHAEDD-UHFFFAOYSA-N 0 0 234.328 1.961 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1C(=O)N(C)C ZINC000175144821 180264123 /nfs/dbraw/zinc/26/41/23/180264123.db2.gz CVYCXHZARQCQNP-NSHDSACASA-N 0 0 236.319 1.338 10 0 BDAERN Cc1nccn1Cc1nc(N)ccc1Cl ZINC000061639214 180270262 /nfs/dbraw/zinc/27/02/62/180270262.db2.gz XBGWEFSGXIASJD-UHFFFAOYSA-N 0 0 222.679 1.870 10 0 BDAERN Cc1nccn1C[C@H]1CCCN1C(=O)C(C)C ZINC000177169270 180270354 /nfs/dbraw/zinc/27/03/54/180270354.db2.gz DOMSDIBOXQHWDN-GFCCVEGCSA-N 0 0 235.331 1.839 10 0 BDAERN CC(C)C1CCC(S(N)(=O)=O)CC1 ZINC000054557743 350278748 /nfs/dbraw/zinc/27/87/48/350278748.db2.gz GURYJZDCJNMGCV-UHFFFAOYSA-N 0 0 205.323 1.490 10 0 BDAERN Cc1ncn([C@@H](C)C(=O)OC(C)(C)C)n1 ZINC000114824985 180289559 /nfs/dbraw/zinc/28/95/59/180289559.db2.gz VRXPQQXYKBVWMO-ZETCQYMHSA-N 0 0 211.265 1.489 10 0 BDAERN O[C@@H]1CCCCC[C@@H]1NCC(F)(F)F ZINC000037883278 350289883 /nfs/dbraw/zinc/28/98/83/350289883.db2.gz SHFQIDITPULFIA-JGVFFNPUSA-N 0 0 211.227 1.832 10 0 BDAERN c1nc2n(n1)CCC[C@@H]2Nc1cccnn1 ZINC000309361430 350352938 /nfs/dbraw/zinc/35/29/38/350352938.db2.gz OTTLRPLBHXDHLG-QMMMGPOBSA-N 0 0 216.248 1.015 10 0 BDAERN Cc1ncsc1C(=O)Nc1ccc(N)cn1 ZINC000034962858 180307967 /nfs/dbraw/zinc/30/79/67/180307967.db2.gz BBZYLOZBYORYNL-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN Cc1nn(-c2ncc(N)cn2)c(C)c1Cl ZINC000050585716 180332384 /nfs/dbraw/zinc/33/23/84/180332384.db2.gz VIJGKOMMLQEEPC-UHFFFAOYSA-N 0 0 223.667 1.515 10 0 BDAERN Cc1ncsc1CSC[C@@H](O)CO ZINC000289422352 180324188 /nfs/dbraw/zinc/32/41/88/180324188.db2.gz WKZVKVYMCDKCSJ-ZETCQYMHSA-N 0 0 219.331 1.038 10 0 BDAERN CCCn1nc(C(=O)OCC)c(C(F)F)c1N ZINC000725265344 538091352 /nfs/dbraw/zinc/09/13/52/538091352.db2.gz IIJYHNIXWXRMEM-UHFFFAOYSA-N 0 0 247.245 1.990 10 0 BDAERN CC(C)(C)N1C[C@H](C(N)=O)Cc2ccccc21 ZINC000616592062 350438428 /nfs/dbraw/zinc/43/84/28/350438428.db2.gz HFUKDGCVDXPQLB-LLVKDONJSA-N 0 0 232.327 1.949 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](N)c1nccs1 ZINC000041059923 180346458 /nfs/dbraw/zinc/34/64/58/180346458.db2.gz PQAXEGSSISFFLV-SECBINFHSA-N 0 0 222.317 1.542 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](C)n1nccc1N ZINC000045173138 180347599 /nfs/dbraw/zinc/34/75/99/180347599.db2.gz ZIAVZUKTXYGGGB-SECBINFHSA-N 0 0 219.292 1.425 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)N1CC[C@H]2CCC[C@H]21 ZINC000329115946 180352886 /nfs/dbraw/zinc/35/28/86/180352886.db2.gz SYEOTYUPKNAJDD-NXEZZACHSA-N 0 0 248.330 1.325 10 0 BDAERN Cc1nn(C)c(N2CCCCC2)c1C=O ZINC000034957028 180354286 /nfs/dbraw/zinc/35/42/86/180354286.db2.gz HRCPEZSJTISNIV-UHFFFAOYSA-N 0 0 207.277 1.531 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@H]2C)c1N ZINC000036748908 180355621 /nfs/dbraw/zinc/35/56/21/180355621.db2.gz WQVCFHCSPIUBAZ-MRVPVSSYSA-N 0 0 208.309 1.690 10 0 BDAERN Cc1nn(C)c(NCc2ccco2)c1N ZINC000036749017 180357806 /nfs/dbraw/zinc/35/78/06/180357806.db2.gz UNMDJHYWYRMUNJ-UHFFFAOYSA-N 0 0 206.249 1.516 10 0 BDAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCCc2n[nH]cc21 ZINC000132168363 191102367 /nfs/dbraw/zinc/10/23/67/191102367.db2.gz YHCHIXVYUHYGCG-ZJUUUORDSA-N 0 0 235.331 1.990 10 0 BDAERN Cc1nn(C)c2[nH]c3c(c(=O)c12)CCC3 ZINC000040976534 180362447 /nfs/dbraw/zinc/36/24/47/180362447.db2.gz KFOFHRKQORYZQW-UHFFFAOYSA-N 0 0 203.245 1.059 10 0 BDAERN CC(=O)N1C[C@H](CCO)Cc2ccccc21 ZINC000616592327 350452451 /nfs/dbraw/zinc/45/24/51/350452451.db2.gz KBXJTOBAABQVOI-LLVKDONJSA-N 0 0 219.284 1.594 10 0 BDAERN CC(=O)N1c2ccccc2CC[C@@H]1c1cn[nH]n1 ZINC000616592696 350469493 /nfs/dbraw/zinc/46/94/93/350469493.db2.gz GCMDOQRPTWSCRI-CYBMUJFWSA-N 0 0 242.282 1.845 10 0 BDAERN Cc1nn(C)cc1[C@H](C)NC(=O)N[C@@H]1C[C@@H]1C ZINC000170806066 180381310 /nfs/dbraw/zinc/38/13/10/180381310.db2.gz ZVYZCJMQTZDHHN-DKCNOQQISA-N 0 0 236.319 1.497 10 0 BDAERN Cc1nn([C@@H](C)C(=O)NC(C)(C)C)c(C)c1N ZINC000020420554 180391857 /nfs/dbraw/zinc/39/18/57/180391857.db2.gz BZTFQFKMVYAKIM-VIFPVBQESA-N 0 0 238.335 1.558 10 0 BDAERN Cc1nn(CC2CCOCC2)c(C)c1[C@H](C)O ZINC000054723348 180386278 /nfs/dbraw/zinc/38/62/78/180386278.db2.gz AZETXMZLTMVRNK-NSHDSACASA-N 0 0 238.331 1.980 10 0 BDAERN Cc1nn(C)cc1NC1N=NC(=S)S1 ZINC000227499637 350497775 /nfs/dbraw/zinc/49/77/75/350497775.db2.gz RDJDXWSJXYVGNU-UHFFFAOYSA-N 0 0 227.318 1.612 10 0 BDAERN CCc1csc(N[C@@H]2CCCNC2=O)n1 ZINC000061894711 350532807 /nfs/dbraw/zinc/53/28/07/350532807.db2.gz WNZPCIDDVPUPLF-MRVPVSSYSA-N 0 0 225.317 1.396 10 0 BDAERN Cc1cccnc1C1N=NC(=S)N1C ZINC000228195326 350532917 /nfs/dbraw/zinc/53/29/17/350532917.db2.gz GIAUALHCASYGJT-UHFFFAOYSA-N 0 0 206.274 1.474 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1ccc[nH]1 ZINC000725266482 538095058 /nfs/dbraw/zinc/09/50/58/538095058.db2.gz BCPUEGZGCCAKBT-UHFFFAOYSA-N 0 0 234.259 1.755 10 0 BDAERN COC(=O)CCCC(=O)N[C@@H](C)C(C)C ZINC000163433118 350521713 /nfs/dbraw/zinc/52/17/13/350521713.db2.gz IFMZVLXLIRCRKB-VIFPVBQESA-N 0 0 215.293 1.490 10 0 BDAERN CC(C)[C@H]1CCC[C@H](S(N)(=O)=O)C1 ZINC000231017015 350569764 /nfs/dbraw/zinc/56/97/64/350569764.db2.gz AYKWHOPOHZUELF-IUCAKERBSA-N 0 0 205.323 1.490 10 0 BDAERN O=C(CSCCO)Cc1ccc(F)cc1 ZINC000037352922 362966545 /nfs/dbraw/zinc/96/65/45/362966545.db2.gz WXHPXELFRQVTOQ-UHFFFAOYSA-N 0 0 228.288 1.663 10 0 BDAERN O=C(CSCCO)c1c(F)cccc1F ZINC000037352878 362966994 /nfs/dbraw/zinc/96/69/94/362966994.db2.gz UQLRWKWOARHMQP-UHFFFAOYSA-N 0 0 232.251 1.873 10 0 BDAERN Cc1nnc(N[C@@H]2C[C@H]2C)c(C(N)=S)c1C ZINC000052292626 180436838 /nfs/dbraw/zinc/43/68/38/180436838.db2.gz KONIOEHKOMKLHG-SVGQVSJJSA-N 0 0 236.344 1.548 10 0 BDAERN CC[C@H](NC[C@H](C)CC(C)(C)OC)C(=O)OC ZINC000725266727 538096639 /nfs/dbraw/zinc/09/66/39/538096639.db2.gz AJRJBAPCRYPODQ-MNOVXSKESA-N 0 0 245.363 1.979 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H](C)[C@@H]1CCCO1 ZINC000725266564 538096099 /nfs/dbraw/zinc/09/60/99/538096099.db2.gz OIWXWMOJCOBTQB-YUMQZZPRSA-N 0 0 239.275 1.264 10 0 BDAERN CC(=O)N1CCO[C@H](c2cccc(N)c2)CC1 ZINC000616595255 350606791 /nfs/dbraw/zinc/60/67/91/350606791.db2.gz ULPMPWPFHISDRF-ZDUSSCGKSA-N 0 0 234.299 1.579 10 0 BDAERN CNc1ccc([C@@H]2COCCN(C(N)=O)C2)cc1 ZINC000616595351 350606885 /nfs/dbraw/zinc/60/68/85/350606885.db2.gz VQPMDPUSDSVKCM-NSHDSACASA-N 0 0 249.314 1.223 10 0 BDAERN COCCC1(CCN[C@@H](C)C(=O)OC)CCC1 ZINC000725266910 538097441 /nfs/dbraw/zinc/09/74/41/538097441.db2.gz MJLHGTFEAIFZNN-NSHDSACASA-N 0 0 243.347 1.734 10 0 BDAERN CC[NH2+][C@H](c1[n-]nnc1C(=O)OCC)C(C)C ZINC000725266612 538097022 /nfs/dbraw/zinc/09/70/22/538097022.db2.gz UXEXUKQPKZJQFU-QMMMGPOBSA-N 0 0 240.307 1.288 10 0 BDAERN Cc1noc(C)c1CNC(=O)N[C@H]1C[C@H]1C ZINC000075979903 180472205 /nfs/dbraw/zinc/47/22/05/180472205.db2.gz PANLUYNHBHAMMN-LDWIPMOCSA-N 0 0 223.276 1.499 10 0 BDAERN CC(C)(C)c1ccncc1-c1nn[nH]n1 ZINC000095205132 350656471 /nfs/dbraw/zinc/65/64/71/350656471.db2.gz VZMFGVNDNSRBTE-UHFFFAOYSA-N 0 0 203.249 1.559 10 0 BDAERN COC(=O)c1cc2cc(OC)c[nH]c-2n1 ZINC000095920082 350667361 /nfs/dbraw/zinc/66/73/61/350667361.db2.gz FCFWIGBWGNPBCA-UHFFFAOYSA-N 0 0 206.201 1.358 10 0 BDAERN Cc1c(C=O)cnn1[C@H]1CCCC[C@H]1O ZINC000054599968 350751659 /nfs/dbraw/zinc/75/16/59/350751659.db2.gz UXVFDVYDKKBHND-WDEREUQCSA-N 0 0 208.261 1.480 10 0 BDAERN COC(=O)N1CCCC[C@H](c2ccncn2)C1 ZINC000616603583 350789729 /nfs/dbraw/zinc/78/97/29/350789729.db2.gz WOTQXFLIGOQFEF-JTQLQIEISA-N 0 0 235.287 1.813 10 0 BDAERN CC(C)N1CCCCC[C@@H]1S(C)(=O)=O ZINC000616604406 350793253 /nfs/dbraw/zinc/79/32/53/350793253.db2.gz CMHCLAIHCCLKOX-JTQLQIEISA-N 0 0 219.350 1.642 10 0 BDAERN O=C([O-])c1ccc([C@H]2COCCC[NH2+]2)cc1 ZINC000616604747 350793533 /nfs/dbraw/zinc/79/35/33/350793533.db2.gz ZMTLITPMMOEZCR-LLVKDONJSA-N 0 0 221.256 1.436 10 0 BDAERN CCOC(=O)N1CC[C@H](n2ccnc2)C1 ZINC000616610730 350806229 /nfs/dbraw/zinc/80/62/29/350806229.db2.gz VRYOCHAMKUZOKB-VIFPVBQESA-N 0 0 209.249 1.286 10 0 BDAERN COC(=O)N1CCCC[C@@H]1c1nc[nH]n1 ZINC000616611335 350810841 /nfs/dbraw/zinc/81/08/41/350810841.db2.gz ASOQJHIDDFJRLH-SSDOTTSWSA-N 0 0 210.237 1.098 10 0 BDAERN NC1=[NH+][C@H](c2ccc(Cl)nc2)COC1 ZINC000306692503 350846277 /nfs/dbraw/zinc/84/62/77/350846277.db2.gz RQTBURVIDKJBFT-ZETCQYMHSA-N 0 0 211.652 1.164 10 0 BDAERN COc1cccc2c1C[C@H](O)[C@H]([C@@H]1CCOC1)N2 ZINC000725268092 538099657 /nfs/dbraw/zinc/09/96/57/538099657.db2.gz JLYBIPRGCDOACH-LQJRIPTKSA-N 0 0 249.310 1.429 10 0 BDAERN C[C@@]1(c2nc(N)cc(=O)[nH]2)CCCS1 ZINC000306705076 350853214 /nfs/dbraw/zinc/85/32/14/350853214.db2.gz KBTZBWWHLDHBAJ-VIFPVBQESA-N 0 0 211.290 1.507 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccccc1CCO ZINC000616616388 350855109 /nfs/dbraw/zinc/85/51/09/350855109.db2.gz UBOMCNRQIMAHPE-ZDUSSCGKSA-N 0 0 248.326 1.827 10 0 BDAERN NS(=O)(=O)c1cscc1C(F)(F)F ZINC000306707216 350855174 /nfs/dbraw/zinc/85/51/74/350855174.db2.gz JMOADXIBJVURNO-UHFFFAOYSA-N 0 0 231.220 1.414 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1cccnn1 ZINC000616616605 350856630 /nfs/dbraw/zinc/85/66/30/350856630.db2.gz JONWBXJTJBZFIO-JTQLQIEISA-N 0 0 221.260 1.770 10 0 BDAERN CCOC(=O)N1CCC[C@H](c2ccncn2)C1 ZINC000616617011 350859288 /nfs/dbraw/zinc/85/92/88/350859288.db2.gz BCBVMEWIXXVNLW-JTQLQIEISA-N 0 0 235.287 1.813 10 0 BDAERN CC(=O)CN1CCC[C@@H]1c1cnn(C)c1 ZINC000306675818 350827040 /nfs/dbraw/zinc/82/70/40/350827040.db2.gz ULTGEJGTVPYKEQ-LLVKDONJSA-N 0 0 207.277 1.146 10 0 BDAERN Brc1c[nH]c(CNc2cn[nH]c2)n1 ZINC000306730869 350901146 /nfs/dbraw/zinc/90/11/46/350901146.db2.gz LIQWNDBODXSMSM-UHFFFAOYSA-N 0 0 242.080 1.507 10 0 BDAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCCS[C@H]1C ZINC000252658675 350914076 /nfs/dbraw/zinc/91/40/76/350914076.db2.gz IIYIAYHPCWGEQC-NRPADANISA-N 0 0 217.334 1.710 10 0 BDAERN CC(=O)N1CCC(c2ccnnc2)CC1 ZINC000616619455 350927444 /nfs/dbraw/zinc/92/74/44/350927444.db2.gz HUKLCCKDBDHWRT-UHFFFAOYSA-N 0 0 205.261 1.203 10 0 BDAERN Nc1ccc2c(c1)C[C@H](O)[C@H]([C@H]1CCOC1)N2 ZINC000725267913 538099686 /nfs/dbraw/zinc/09/96/86/538099686.db2.gz BYNNHGKVQXQBRO-HJIKLVIJSA-N 0 0 234.299 1.003 10 0 BDAERN CCN(CCC(=O)OC)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000249828292 350873119 /nfs/dbraw/zinc/87/31/19/350873119.db2.gz OAZQORYSNYPDMF-JGPRNRPPSA-N 0 0 239.315 1.444 10 0 BDAERN C[C@@H](NN)c1ccncc1Br ZINC000306712330 350873282 /nfs/dbraw/zinc/87/32/82/350873282.db2.gz YXYRGAVCIGFUSP-RXMQYKEDSA-N 0 0 216.082 1.368 10 0 BDAERN C[C@H]1N[C@@H](c2ccsc2Cl)NC1=O ZINC000306713939 350873978 /nfs/dbraw/zinc/87/39/78/350873978.db2.gz QGAPHYZNIKKUAV-CLZZGJSISA-N 0 0 216.693 1.508 10 0 BDAERN Cc1ncsc1[C@@H](O)c1ccsn1 ZINC000306712791 350874694 /nfs/dbraw/zinc/87/46/94/350874694.db2.gz UNRZPWGGMWMUAX-ZETCQYMHSA-N 0 0 212.299 1.990 10 0 BDAERN CCC(=O)Nc1nc(Cl)ncc1F ZINC000306712787 350874698 /nfs/dbraw/zinc/87/46/98/350874698.db2.gz PCIRCBLSHSYLLF-UHFFFAOYSA-N 0 0 203.604 1.618 10 0 BDAERN CC1(C)C[C@@H]1NC(=O)C(F)(F)Br ZINC000306714528 350875903 /nfs/dbraw/zinc/87/59/03/350875903.db2.gz QVPXUOTVHHPCMT-BYPYZUCNSA-N 0 0 242.063 1.889 10 0 BDAERN COC[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CC1 ZINC000397432409 350878549 /nfs/dbraw/zinc/87/85/49/350878549.db2.gz FNJRSXMLUGNZCF-USZNOCQGSA-N 0 0 223.316 1.574 10 0 BDAERN CO[C@@H]1CCC[C@H]([C@H]2CSC[C@@H]2O)C1 ZINC000250481316 350881418 /nfs/dbraw/zinc/88/14/18/350881418.db2.gz WSJDKWUJZHEFOI-ZDCRXTMVSA-N 0 0 216.346 1.916 10 0 BDAERN Cc1c(F)ccc(Cl)c1S(N)(=O)=O ZINC000306723467 350890426 /nfs/dbraw/zinc/89/04/26/350890426.db2.gz RQHSMVLBGMZKNB-UHFFFAOYSA-N 0 0 223.656 1.435 10 0 BDAERN CC[C@@H]1CC[C@H](C)N1S(=O)(=O)N(C)C ZINC000306722984 350891364 /nfs/dbraw/zinc/89/13/64/350891364.db2.gz GEJXZEZJDFGVND-DTWKUNHWSA-N 0 0 220.338 1.056 10 0 BDAERN Cc1cccc(C(=O)c2cnn(C)n2)c1 ZINC000306724116 350891876 /nfs/dbraw/zinc/89/18/76/350891876.db2.gz HZTUFUKWZKUREW-UHFFFAOYSA-N 0 0 201.229 1.355 10 0 BDAERN CSCC(=O)Nc1nccnc1Cl ZINC000226021978 350895760 /nfs/dbraw/zinc/89/57/60/350895760.db2.gz GUKBARUXXFQBEF-UHFFFAOYSA-N 0 0 217.681 1.432 10 0 BDAERN O[C@H](Cc1cncs1)c1cnccn1 ZINC000159697426 350975555 /nfs/dbraw/zinc/97/55/55/350975555.db2.gz RDWVPVFXVNEZMZ-SECBINFHSA-N 0 0 207.258 1.209 10 0 BDAERN C[C@H]1C[C@@H]1Nc1ccc(C(N)=O)cc1N ZINC000052274142 350977176 /nfs/dbraw/zinc/97/71/76/350977176.db2.gz LECBCTSFGLRDAA-WKEGUHRASA-N 0 0 205.261 1.188 10 0 BDAERN Cn1cnc(=O)n1CCC(Cl)(Cl)Cl ZINC000306761772 350987752 /nfs/dbraw/zinc/98/77/52/350987752.db2.gz CVPBXEFENMXZPC-UHFFFAOYSA-N 0 0 244.509 1.342 10 0 BDAERN COC(=O)Cc1cc(Cl)c(N)cc1OC ZINC000222641978 351001925 /nfs/dbraw/zinc/00/19/25/351001925.db2.gz YCPXXWALXBEKKS-UHFFFAOYSA-N 0 0 229.663 1.646 10 0 BDAERN COC(=O)CNc1ccncc1Br ZINC000159810163 351003650 /nfs/dbraw/zinc/00/36/50/351003650.db2.gz CSWOZRYJAVEFPS-UHFFFAOYSA-N 0 0 245.076 1.429 10 0 BDAERN Nc1nn(Cc2cncs2)cc1Cl ZINC000159617624 350953090 /nfs/dbraw/zinc/95/30/90/350953090.db2.gz NMPCQYIPTBZAMV-UHFFFAOYSA-N 0 0 214.681 1.624 10 0 BDAERN Cn1nccc1[C@@H](O)[C@]1(C)CCCS1 ZINC000159887281 351021944 /nfs/dbraw/zinc/02/19/44/351021944.db2.gz LZKUPAIWODLXRX-ZJUUUORDSA-N 0 0 212.318 1.739 10 0 BDAERN CC1N=NC(=S)N1[C@@H]1CS[C@@H](C)C1 ZINC000306781665 351026524 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/nfs/dbraw/zinc/67/72/38/181677238.db2.gz TXCPDSQJXMFLKV-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN Nc1cc(F)cc(NC[C@@H]2COCCO2)c1 ZINC000038062647 181686059 /nfs/dbraw/zinc/68/60/59/181686059.db2.gz BIVNQVMPXBWRNB-LLVKDONJSA-N 0 0 226.251 1.235 10 0 BDAERN Nc1cc(N)cc(C(=O)OC2CCCC2)c1 ZINC000041046698 181687876 /nfs/dbraw/zinc/68/78/76/181687876.db2.gz WCSVCCLZCAFLOB-UHFFFAOYSA-N 0 0 220.272 1.950 10 0 BDAERN Nc1cc(F)ccc1Oc1cnccn1 ZINC000052065237 181687972 /nfs/dbraw/zinc/68/79/72/181687972.db2.gz CEKVONUNGJMEIR-UHFFFAOYSA-N 0 0 205.192 1.990 10 0 BDAERN Nc1n[nH]cc1-c1nc(Cc2ccncc2)no1 ZINC000053129754 181664977 /nfs/dbraw/zinc/66/49/77/181664977.db2.gz AQPMZXQJSIWPMY-UHFFFAOYSA-N 0 0 242.242 1.028 10 0 BDAERN Nc1c(Br)sc2[nH]cnc(=O)c12 ZINC000096983968 181665706 /nfs/dbraw/zinc/66/57/06/181665706.db2.gz YVNYSJZDUJKFQC-UHFFFAOYSA-N 0 0 246.089 1.329 10 0 BDAERN Nc1ccc(-n2cncn2)nc1OCC1CC1 ZINC000037068141 181697380 /nfs/dbraw/zinc/69/73/80/181697380.db2.gz JSXGCZKYOFFEIM-UHFFFAOYSA-N 0 0 231.259 1.033 10 0 BDAERN Nc1ccc(-c2noc(-c3cc[nH]n3)n2)cc1 ZINC000062778080 181698030 /nfs/dbraw/zinc/69/80/30/181698030.db2.gz WBPMPNIJTBSIQW-UHFFFAOYSA-N 0 0 227.227 1.709 10 0 BDAERN Nc1ccc(=O)n(Cc2ccsc2)c1 ZINC000036866827 181698762 /nfs/dbraw/zinc/69/87/62/181698762.db2.gz KETSPMNUISXITO-UHFFFAOYSA-N 0 0 206.270 1.540 10 0 BDAERN Nc1ccc(C(=O)Nc2cnoc2)c(N)c1 ZINC000061685108 181702135 /nfs/dbraw/zinc/70/21/35/181702135.db2.gz HXFRVHSBRJFBHE-UHFFFAOYSA-N 0 0 218.216 1.091 10 0 BDAERN Nc1ccc(Cl)c(CN2CCOCC2)n1 ZINC000061630636 181708625 /nfs/dbraw/zinc/70/86/25/181708625.db2.gz CFYVZNSTIHILNF-UHFFFAOYSA-N 0 0 227.695 1.149 10 0 BDAERN Nc1ccc(NC(=O)CCO)c(Cl)c1 ZINC000036949373 181714181 /nfs/dbraw/zinc/71/41/81/181714181.db2.gz MLLYNTWVRRJFCM-UHFFFAOYSA-N 0 0 214.652 1.243 10 0 BDAERN Nc1cccc(C(=O)N2CCCCC2)c1O ZINC000091351564 181740170 /nfs/dbraw/zinc/74/01/70/181740170.db2.gz CPYBXGKCENVSTL-UHFFFAOYSA-N 0 0 220.272 1.601 10 0 BDAERN Nc1ccc([C@@H](O)COC[C@@H]2CCCO2)cc1 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10 0 BDAERN O=C1CCN(Cc2ccccc2F)C(=O)C1 ZINC000086475946 385019988 /nfs/dbraw/zinc/01/99/88/385019988.db2.gz QYFMTYJVUQRPGR-UHFFFAOYSA-N 0 0 221.231 1.517 10 0 BDAERN CC[C@H](NC(=O)N[C@H]1CCCOC1)C(C)C ZINC000341170406 385048942 /nfs/dbraw/zinc/04/89/42/385048942.db2.gz BZUNGKSIXPDORU-QWRGUYRKSA-N 0 0 228.336 1.899 10 0 BDAERN COC(=O)C[C@](C)([NH3+])c1cccc(F)c1 ZINC000086851647 385051099 /nfs/dbraw/zinc/05/10/99/385051099.db2.gz XXDJDTWVPFZLKM-NSHDSACASA-N 0 0 211.236 1.563 10 0 BDAERN CCN(CC(C)(C)O)C(=O)NC1CCC1 ZINC000130699248 385054274 /nfs/dbraw/zinc/05/42/74/385054274.db2.gz QPEOXCDOHARPBM-UHFFFAOYSA-N 0 0 214.309 1.341 10 0 BDAERN CCOC[C@H](O)CNC(=O)C1C(C)(C)C1(C)C ZINC000310414785 385055990 /nfs/dbraw/zinc/05/59/90/385055990.db2.gz JTPDOKHRNQFFFT-SECBINFHSA-N 0 0 243.347 1.182 10 0 BDAERN O=C([O-])C1CC[NH+](C2Cc3ccccc3C2)CC1 ZINC000058827113 385027420 /nfs/dbraw/zinc/02/74/20/385027420.db2.gz GRGFGHJRFYYUFS-UHFFFAOYSA-N 0 0 245.322 1.950 10 0 BDAERN C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2 ZINC000062716766 385029173 /nfs/dbraw/zinc/02/91/73/385029173.db2.gz LAFBEFKIYMLPAQ-LBPRGKRZSA-N 0 0 216.240 1.273 10 0 BDAERN Cc1nn(C)c2[nH]cc(Br)c(=O)c12 ZINC000156989663 385038503 /nfs/dbraw/zinc/03/85/03/385038503.db2.gz IXNQTSTZTXLDIB-UHFFFAOYSA-N 0 0 242.076 1.333 10 0 BDAERN Cc1ccn2c(CC(N)=S)cnc2c1 ZINC000031933410 385112286 /nfs/dbraw/zinc/11/22/86/385112286.db2.gz XOEYARYEJDOHGO-UHFFFAOYSA-N 0 0 205.286 1.471 10 0 BDAERN O=C(c1c[nH]cn1)N1CCO[C@H]2CCCC[C@H]21 ZINC000299653914 385127958 /nfs/dbraw/zinc/12/79/58/385127958.db2.gz PBWCYFLNRJVYRR-MNOVXSKESA-N 0 0 235.287 1.193 10 0 BDAERN CCC[C@H](C)NC(=O)[C@]1(OCC)CCOC1 ZINC000401644067 385135122 /nfs/dbraw/zinc/13/51/22/385135122.db2.gz LVTIGQDQWCUAQQ-JQWIXIFHSA-N 0 0 229.320 1.487 10 0 BDAERN C/C=C(\CC)C(=O)N1[C@H](C)COC[C@H]1C ZINC000188858328 385098665 /nfs/dbraw/zinc/09/86/65/385098665.db2.gz GYIYPUGKNXLGBZ-PULSAQFYSA-N 0 0 211.305 1.979 10 0 BDAERN CC(C)CCC(=O)NC[C@@H](O)C(C)(C)C ZINC000305083708 385194214 /nfs/dbraw/zinc/19/42/14/385194214.db2.gz WEIQONWSSYXICH-SNVBAGLBSA-N 0 0 215.337 1.946 10 0 BDAERN CCc1cc(C(=O)N[C@H]2CCCC[C@H]2O)[nH]n1 ZINC000152176973 385162678 /nfs/dbraw/zinc/16/26/78/385162678.db2.gz DBDCCDRJAWUIKQ-GXSJLCMTSA-N 0 0 237.303 1.005 10 0 BDAERN CCO[C@@]1(C(=O)N(C)CC(C)C)CCOC1 ZINC000401660553 385171084 /nfs/dbraw/zinc/17/10/84/385171084.db2.gz UTEQBPVZVDDKMD-LBPRGKRZSA-N 0 0 229.320 1.296 10 0 BDAERN CC(C)[C@H](C)NC(=O)N1CC[C@@H](C)[C@@H]1CO ZINC000190144329 385212431 /nfs/dbraw/zinc/21/24/31/385212431.db2.gz CNQSUVDQLIGWBA-VWYCJHECSA-N 0 0 228.336 1.443 10 0 BDAERN FCCNc1cccc(-n2ccnc2)n1 ZINC000308880826 385235855 /nfs/dbraw/zinc/23/58/55/385235855.db2.gz PWLONEUYDUPETF-UHFFFAOYSA-N 0 0 206.224 1.649 10 0 BDAERN Cc1ccc(CC(=O)N2[C@H](C)COC[C@@H]2C)cn1 ZINC000130329420 385240577 /nfs/dbraw/zinc/24/05/77/385240577.db2.gz VDQIJADFEZFXTE-TXEJJXNPSA-N 0 0 248.326 1.568 10 0 BDAERN Cc1ccc(Cl)cc1-n1cc(CO)nn1 ZINC000052221193 385247815 /nfs/dbraw/zinc/24/78/15/385247815.db2.gz HJHDDNFLRZHWOE-UHFFFAOYSA-N 0 0 223.663 1.721 10 0 BDAERN O=C(CN1CCC[C@@H](O)C1)c1ccc(F)cc1 ZINC000050152716 385311840 /nfs/dbraw/zinc/31/18/40/385311840.db2.gz WTBBRDOYFSDSEE-GFCCVEGCSA-N 0 0 237.274 1.465 10 0 BDAERN COC(=O)c1cnc(N[C@H]2C[C@@H]2C)nc1 ZINC000308963952 385316103 /nfs/dbraw/zinc/31/61/03/385316103.db2.gz UACFEOOTEKAGMP-XPUUQOCRSA-N 0 0 207.233 1.084 10 0 BDAERN Cc1ccc(C)c(-n2cc(CO)nn2)c1 ZINC000052221320 385319178 /nfs/dbraw/zinc/31/91/78/385319178.db2.gz NSPVNPXIONZLRC-UHFFFAOYSA-N 0 0 203.245 1.376 10 0 BDAERN CSc1cccc(-n2cc(CO)nn2)c1 ZINC000052221241 385319613 /nfs/dbraw/zinc/31/96/13/385319613.db2.gz WUOHZPFQUGNZII-UHFFFAOYSA-N 0 0 221.285 1.482 10 0 BDAERN COc1c(F)c(F)cc(C(=O)N(C)OC)c1F ZINC000215663061 385321602 /nfs/dbraw/zinc/32/16/02/385321602.db2.gz RBNBIDLCSQHYRG-UHFFFAOYSA-N 0 0 249.188 1.746 10 0 BDAERN COC(=O)c1cc2ccc(CO)cc2[nH]1 ZINC000034128452 385273385 /nfs/dbraw/zinc/27/33/85/385273385.db2.gz HEQNLAHNAKEQGP-UHFFFAOYSA-N 0 0 205.213 1.447 10 0 BDAERN Cc1noc([C@@H]2CCN(C(=O)C(C)C)C2)n1 ZINC000408054085 385278899 /nfs/dbraw/zinc/27/88/99/385278899.db2.gz QODZPPHHTAEMGU-SECBINFHSA-N 0 0 223.276 1.350 10 0 BDAERN CNc1ccccc1C(=O)N[C@H]1C[C@@H]1C ZINC000052296021 385279727 /nfs/dbraw/zinc/27/97/27/385279727.db2.gz KCTLYJUQOWDRQL-KWQFWETISA-N 0 0 204.273 1.867 10 0 BDAERN CNc1ccc(C(=O)N[C@@H]2C[C@@H]2C)cn1 ZINC000052303555 385285223 /nfs/dbraw/zinc/28/52/23/385285223.db2.gz HDJMKJUSJHLGJH-IONNQARKSA-N 0 0 205.261 1.262 10 0 BDAERN CCc1nnc(CN(CC(F)F)C(C)C)n1C ZINC000178559887 385298890 /nfs/dbraw/zinc/29/88/90/385298890.db2.gz VVUHQWJPVCXACO-UHFFFAOYSA-N 0 0 246.305 1.853 10 0 BDAERN C[C@@H](C[C@H]1CCCO1)NC(=O)C1(O)CCCC1 ZINC000407986144 385299096 /nfs/dbraw/zinc/29/90/96/385299096.db2.gz KSGFOAWJSQZJTD-WDEREUQCSA-N 0 0 241.331 1.365 10 0 BDAERN CC(=O)NCCNc1cc(Cl)nnc1Cl ZINC000127155400 385301129 /nfs/dbraw/zinc/30/11/29/385301129.db2.gz ZTGKTKVFYNOANH-UHFFFAOYSA-N 0 0 249.101 1.331 10 0 BDAERN C[C@@H](O)[C@H]1CCCCN1c1ccc(N)cn1 ZINC000409431026 385330065 /nfs/dbraw/zinc/33/00/65/385330065.db2.gz RJDTVELNEYMXJK-MWLCHTKSSA-N 0 0 221.304 1.404 10 0 BDAERN Cn1cc([C@H]2CCCN2Cc2cocn2)cn1 ZINC000191940686 385334981 /nfs/dbraw/zinc/33/49/81/385334981.db2.gz KIOIARAOMBMCLV-GFCCVEGCSA-N 0 0 232.287 1.745 10 0 BDAERN Cc1nc(COC(=O)[C@@H]2CCCO[C@H]2C)no1 ZINC000192108012 385342613 /nfs/dbraw/zinc/34/26/13/385342613.db2.gz ZGNHUWIXXAKKNT-IONNQARKSA-N 0 0 240.259 1.236 10 0 BDAERN CCCn1nc(C)c2c1[nH]c(=O)cc2C ZINC000015777703 385343293 /nfs/dbraw/zinc/34/32/93/385343293.db2.gz QLEFEWRGCPLZGU-UHFFFAOYSA-N 0 0 205.261 1.751 10 0 BDAERN C[C@H](NC(=O)C[C@@H]1CCCCO1)[C@H]1CCCO1 ZINC000087103308 385350634 /nfs/dbraw/zinc/35/06/34/385350634.db2.gz TWRRFCAGYVZZPQ-SDDRHHMPSA-N 0 0 241.331 1.629 10 0 BDAERN CCC1(C)CN(C(=O)[C@]2(OC)CCOC2)C1 ZINC000336398913 385354159 /nfs/dbraw/zinc/35/41/59/385354159.db2.gz RJZUAQKUQVBINR-LBPRGKRZSA-N 0 0 227.304 1.050 10 0 BDAERN CC(C)[C@@H](O)CC(=O)Nn1cnc2ccccc21 ZINC000154881011 385362192 /nfs/dbraw/zinc/36/21/92/385362192.db2.gz JFMCQMOBVCBSOA-LBPRGKRZSA-N 0 0 247.298 1.513 10 0 BDAERN Cc1nc(C(=O)N[C@H]2C[C@@H]2C)c(C)s1 ZINC000178506090 385382487 /nfs/dbraw/zinc/38/24/87/385382487.db2.gz JEKVXHUSOKBTLY-XNCJUZBTSA-N 0 0 210.302 1.898 10 0 BDAERN CC[C@@H](CO)NC(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000181271769 385405879 /nfs/dbraw/zinc/40/58/79/385405879.db2.gz BBIRGUMBGMUXRX-KKZNHRDASA-N 0 0 229.320 1.077 10 0 BDAERN NNCc1cccc(F)c1Br ZINC000155744699 385410839 /nfs/dbraw/zinc/41/08/39/385410839.db2.gz RJTLKUAOSZVDMM-UHFFFAOYSA-N 0 0 219.057 1.552 10 0 BDAERN CC(C)C(=O)CNS(=O)(=O)CCC1CCC1 ZINC000309160097 385443182 /nfs/dbraw/zinc/44/31/82/385443182.db2.gz AMUGZIHPIAQENA-UHFFFAOYSA-N 0 0 247.360 1.321 10 0 BDAERN Cc1ccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)cc1 ZINC000170793112 385445819 /nfs/dbraw/zinc/44/58/19/385445819.db2.gz MMNRWTZUSKFVFW-GXSJLCMTSA-N 0 0 232.283 1.458 10 0 BDAERN Cc1ccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)cc1C ZINC000170824037 385449984 /nfs/dbraw/zinc/44/99/84/385449984.db2.gz GCYWZGJOKHVBOZ-JQWIXIFHSA-N 0 0 246.310 1.767 10 0 BDAERN CCn1c(C)nnc1CN(C)C1CCCC1 ZINC000195042405 385457251 /nfs/dbraw/zinc/45/72/51/385457251.db2.gz VTGJUMAWQLCLEA-UHFFFAOYSA-N 0 0 222.336 1.981 10 0 BDAERN Cc1noc2nc(C)cc(C(=O)N[C@H]3C[C@@H]3C)c12 ZINC000171057644 385465562 /nfs/dbraw/zinc/46/55/62/385465562.db2.gz DANUFOKXSVNIDU-WKEGUHRASA-N 0 0 245.282 1.978 10 0 BDAERN CCOc1ccc(OCC(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000171067434 385466004 /nfs/dbraw/zinc/46/60/04/385466004.db2.gz XNDQABQNBXNYOA-GWCFXTLKSA-N 0 0 249.310 1.989 10 0 BDAERN CCOc1ccc(OCC(=O)N[C@H]2C[C@H]2C)cc1 ZINC000171067445 385466165 /nfs/dbraw/zinc/46/61/65/385466165.db2.gz XNDQABQNBXNYOA-MFKMUULPSA-N 0 0 249.310 1.989 10 0 BDAERN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1ccnc(C)c1 ZINC000171180504 385470992 /nfs/dbraw/zinc/47/09/92/385470992.db2.gz ZFJXFKFDMQJSMI-NXEZZACHSA-N 0 0 234.255 1.138 10 0 BDAERN CCOCn1cc(Br)cc(C)c1=O ZINC000156943436 385475463 /nfs/dbraw/zinc/47/54/63/385475463.db2.gz XADYDFWZLGBAGP-UHFFFAOYSA-N 0 0 246.104 1.913 10 0 BDAERN COC[C@H](C)C(=O)N[C@H]1CCOc2ccccc21 ZINC000171431112 385485198 /nfs/dbraw/zinc/48/51/98/385485198.db2.gz SQEFRSZZKMJLEG-JQWIXIFHSA-N 0 0 249.310 1.909 10 0 BDAERN COC[C@@H](C)C(=O)NCc1ccc(Cl)nc1 ZINC000171455359 385486396 /nfs/dbraw/zinc/48/63/96/385486396.db2.gz NGMNYJZTMLBULF-MRVPVSSYSA-N 0 0 242.706 1.634 10 0 BDAERN COC[C@@H](C)C(=O)N[C@@H](C)c1ccccn1 ZINC000171522118 385492459 /nfs/dbraw/zinc/49/24/59/385492459.db2.gz YVKHQMCOEUKGDM-ZJUUUORDSA-N 0 0 222.288 1.541 10 0 BDAERN Cc1cc(C(=O)N2CCS[C@@H](C)C2)[nH]n1 ZINC000171567257 385495825 /nfs/dbraw/zinc/49/58/25/385495825.db2.gz KQWRBWSDKVSGKZ-QMMMGPOBSA-N 0 0 225.317 1.296 10 0 BDAERN [NH3+]C[C@@H]1CCc2cc(C(=O)[O-])ccc2C1 ZINC000257816048 385503226 /nfs/dbraw/zinc/50/32/26/385503226.db2.gz BUDDTSVRWOXDEA-MRVPVSSYSA-N 0 0 205.257 1.448 10 0 BDAERN CCN(CC(C)(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000309284845 385509746 /nfs/dbraw/zinc/50/97/46/385509746.db2.gz UOJJILGJLLZNEF-VIFPVBQESA-N 0 0 226.320 1.017 10 0 BDAERN Cc1cnn(CCNC(=O)[C@H](C)C(C)C)c1 ZINC000172125919 385552403 /nfs/dbraw/zinc/55/24/03/385552403.db2.gz KVYDSNNCHMKYJD-LLVKDONJSA-N 0 0 223.320 1.600 10 0 BDAERN Cc1nnc(NC[C@H]2CCO[C@@H]2C(C)C)o1 ZINC000309386399 385559798 /nfs/dbraw/zinc/55/97/98/385559798.db2.gz STHYXDNDIWPEPF-NXEZZACHSA-N 0 0 225.292 1.851 10 0 BDAERN CC(C)(CO)C(C)(C)NC(=O)C1CCOCC1 ZINC000408172997 385605887 /nfs/dbraw/zinc/60/58/87/385605887.db2.gz DIBVIORPXRRFSF-UHFFFAOYSA-N 0 0 243.347 1.326 10 0 BDAERN Nc1nc(C(=O)NC2CCCC2)cs1 ZINC000055176932 385642173 /nfs/dbraw/zinc/64/21/73/385642173.db2.gz YAOTXNHFXMJQLO-UHFFFAOYSA-N 0 0 211.290 1.398 10 0 BDAERN CCC1(CNS(=O)(=O)NC2CCCC2)CC1 ZINC000408205962 385656857 /nfs/dbraw/zinc/65/68/57/385656857.db2.gz MGIWXNJZEINGPC-UHFFFAOYSA-N 0 0 246.376 1.543 10 0 BDAERN Cc1cnc(NC[C@@H]2[C@H]3COC[C@H]32)s1 ZINC000307123973 385658050 /nfs/dbraw/zinc/65/80/50/385658050.db2.gz YBBGLGVIBUYXJF-PSVAKVPMSA-N 0 0 210.302 1.756 10 0 BDAERN Cc1ccnc(CN2CCCC[C@]2(C)C(N)=O)n1 ZINC000408207466 385660613 /nfs/dbraw/zinc/66/06/13/385660613.db2.gz WRVJFTZKUQTFTE-CYBMUJFWSA-N 0 0 248.330 1.015 10 0 BDAERN O=C(NC1CC1)c1ccc(Br)nn1 ZINC000306946118 385662149 /nfs/dbraw/zinc/66/21/49/385662149.db2.gz KZSPJFGHDZURIZ-UHFFFAOYSA-N 0 0 242.076 1.131 10 0 BDAERN CCOC(=O)c1cc(OC)cc(N)c1O ZINC000260065163 385662319 /nfs/dbraw/zinc/66/23/19/385662319.db2.gz MPWCAQRZSGXCDW-UHFFFAOYSA-N 0 0 211.217 1.160 10 0 BDAERN CC[C@H](NN)c1coc(Br)c1 ZINC000306946015 385662487 /nfs/dbraw/zinc/66/24/87/385662487.db2.gz LWJBSQJYQKJKCO-LURJTMIESA-N 0 0 219.082 1.957 10 0 BDAERN Cc1noc([C@@H]2CCN(c3ncccc3F)C2)n1 ZINC000408454722 385680188 /nfs/dbraw/zinc/68/01/88/385680188.db2.gz BRRVZHDDTSJWIQ-SECBINFHSA-N 0 0 248.261 1.906 10 0 BDAERN COC(=O)CCNc1nc(C)nc(C)c1F ZINC000309552030 385683960 /nfs/dbraw/zinc/68/39/60/385683960.db2.gz IMQHKQYNOZCZIS-UHFFFAOYSA-N 0 0 227.239 1.208 10 0 BDAERN 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/nfs/dbraw/zinc/55/56/67/582555667.db2.gz DCVSQQKKQVEYQA-SECBINFHSA-N 0 0 208.261 1.232 10 0 BDAERN CN(C)c1cccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757193908 582557570 /nfs/dbraw/zinc/55/75/70/582557570.db2.gz UPKWCOGQZQIROY-RYUDHWBXSA-N 0 0 234.299 1.140 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccoc1Cl ZINC000757193869 582557694 /nfs/dbraw/zinc/55/76/94/582557694.db2.gz UCGATJGWJRQADZ-RQJHMYQMSA-N 0 0 215.636 1.321 10 0 BDAERN O=Cc1cccc([C@H]2C[C@H](C(=O)[O-])CC[NH2+]2)c1 ZINC000757211206 582560216 /nfs/dbraw/zinc/56/02/16/582560216.db2.gz HDRVILHHAODDIX-VXGBXAGGSA-N 0 0 233.267 1.624 10 0 BDAERN CC(=O)c1cccc([C@H]2CC[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757217843 582561802 /nfs/dbraw/zinc/56/18/02/582561802.db2.gz SQMLSHOQVXHVLZ-OLZOCXBDSA-N 0 0 247.294 1.667 10 0 BDAERN CC(=O)c1cccc([C@H]2CC[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757217842 582561907 /nfs/dbraw/zinc/56/19/07/582561907.db2.gz SQMLSHOQVXHVLZ-CHWSQXEVSA-N 0 0 247.294 1.667 10 0 BDAERN Cc1sc([C@@H]2C[NH2+]CC[C@H]2[NH3+])cc1C(=O)[O-] ZINC000757234689 582563580 /nfs/dbraw/zinc/56/35/80/582563580.db2.gz LCPAOVFHIRLESU-RKDXNWHRSA-N 0 0 240.328 1.159 10 0 BDAERN Cc1sc([C@H]2C[NH2+]CC[C@@H]2[NH3+])cc1C(=O)[O-] ZINC000757234685 582563766 /nfs/dbraw/zinc/56/37/66/582563766.db2.gz LCPAOVFHIRLESU-IUCAKERBSA-N 0 0 240.328 1.159 10 0 BDAERN C[C@@H]1CC[C@H]([C@@H]2CCNc3ncnn32)O1 ZINC000235374452 582570292 /nfs/dbraw/zinc/57/02/92/582570292.db2.gz WTWPIQIWRYLVPO-HRDYMLBCSA-N 0 0 208.265 1.202 10 0 BDAERN COc1cc([C@@H]2NCCc3nc[nH]c32)sn1 ZINC000400487436 582579077 /nfs/dbraw/zinc/57/90/77/582579077.db2.gz ZWGFRKWRNVYLBR-JTQLQIEISA-N 0 0 236.300 1.110 10 0 BDAERN COC(=O)c1cnc([C@@H]2CC2(C)C)[nH]c1=O ZINC000300837804 582592811 /nfs/dbraw/zinc/59/28/11/582592811.db2.gz GFKCEWNIAMREBT-ZETCQYMHSA-N 0 0 222.244 1.482 10 0 BDAERN Cc1cnn2c1NCC[C@H]2c1ccccn1 ZINC000235971458 582633000 /nfs/dbraw/zinc/63/30/00/582633000.db2.gz XRCDPKQJLLJFGM-NSHDSACASA-N 0 0 214.272 1.992 10 0 BDAERN Cc1cnn2c1NCC[C@@H]2[C@H]1CCOC1 ZINC000235970889 582633052 /nfs/dbraw/zinc/63/30/52/582633052.db2.gz QPVDQKHSDAUNCY-VHSXEESVSA-N 0 0 207.277 1.585 10 0 BDAERN Cc1ccc([C@@H]2CNc3nnnn3C2)cc1 ZINC000236000771 582635595 /nfs/dbraw/zinc/63/55/95/582635595.db2.gz OCWFRLYCXNHIFB-SNVBAGLBSA-N 0 0 215.260 1.191 10 0 BDAERN Cc1nc2n(n1)[C@H](c1cccnc1)CCN2 ZINC000236035414 582636640 /nfs/dbraw/zinc/63/66/40/582636640.db2.gz VEMPONLNHCCVPK-JTQLQIEISA-N 0 0 215.260 1.387 10 0 BDAERN Fc1ccc([C@H]2CCNc3ccnn32)nc1 ZINC000236238858 582642120 /nfs/dbraw/zinc/64/21/20/582642120.db2.gz RUQUGHWZXMTLLO-SNVBAGLBSA-N 0 0 218.235 1.822 10 0 BDAERN Nc1cnn(Cc2cccc(Cl)c2)n1 ZINC000074172274 582653797 /nfs/dbraw/zinc/65/37/97/582653797.db2.gz JPQZPPNGMUTQLQ-UHFFFAOYSA-N 0 0 208.652 1.562 10 0 BDAERN CCc1nc(CN2CCC[C@@H](C(C)=O)C2)no1 ZINC000104412790 582666318 /nfs/dbraw/zinc/66/63/18/582666318.db2.gz UTAIHXNKGHYNQX-SNVBAGLBSA-N 0 0 237.303 1.433 10 0 BDAERN Cc1cn(C[C@@H]2CCCC[C@H]2O)nc1N ZINC000382009169 582694658 /nfs/dbraw/zinc/69/46/58/582694658.db2.gz LTBPDPDMIZKGHQ-VHSXEESVSA-N 0 0 209.293 1.155 10 0 BDAERN COC(=O)c1nn(C)c(N)c1C1CCCC1 ZINC000258224896 582701517 /nfs/dbraw/zinc/70/15/17/582701517.db2.gz MARGWECZRZXFMO-UHFFFAOYSA-N 0 0 223.276 1.447 10 0 BDAERN COC[C@H](C)C(=O)OCc1ccoc1C ZINC000113678231 588848193 /nfs/dbraw/zinc/84/81/93/588848193.db2.gz LEKFPDDDAPPETG-QMMMGPOBSA-N 0 0 212.245 1.914 10 0 BDAERN CCCCOC(=O)CN1CCC[C@H](C(C)=O)C1 ZINC000104411719 582793312 /nfs/dbraw/zinc/79/33/12/582793312.db2.gz PFWLYYDPLGWNEM-LBPRGKRZSA-N 0 0 241.331 1.631 10 0 BDAERN CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccon2)C1 ZINC000888079199 582836750 /nfs/dbraw/zinc/83/67/50/582836750.db2.gz KHISVCZRAJJODY-GHMZBOCLSA-N 0 0 248.286 1.360 10 0 BDAERN C[C@H](O)c1cccc(NC[C@@H](O)C(C)(C)C)n1 ZINC000892501695 582899220 /nfs/dbraw/zinc/89/92/20/582899220.db2.gz KIIMBGVOADUIJD-GXSJLCMTSA-N 0 0 238.331 1.954 10 0 BDAERN CCc1cc(N[C@H]2CCC(=O)N[C@@H]2C)ncn1 ZINC000393092786 582910920 /nfs/dbraw/zinc/91/09/20/582910920.db2.gz MDQWYZAZYLTSEW-SCZZXKLOSA-N 0 0 234.303 1.118 10 0 BDAERN C[C@@]1(Cn2cc(N)ccc2=O)CC1(F)F ZINC000701727134 582921015 /nfs/dbraw/zinc/92/10/15/582921015.db2.gz WYWKORATQBUBFW-VIFPVBQESA-N 0 0 214.215 1.476 10 0 BDAERN CC(C)[C@@H]1OCC[C@@H]1CNc1cccnn1 ZINC000393811540 582926705 /nfs/dbraw/zinc/92/67/05/582926705.db2.gz WJWBVNQSBJHQMM-PWSUYJOCSA-N 0 0 221.304 1.372 10 0 BDAERN COC(OC)[C@]1(C)NCCc2ccoc21 ZINC000703113847 582931245 /nfs/dbraw/zinc/93/12/45/582931245.db2.gz RWTNFDJWVFNQGL-LLVKDONJSA-N 0 0 211.261 1.259 10 0 BDAERN CCOC(=O)c1noc(-c2ccsn2)n1 ZINC000705356809 582954770 /nfs/dbraw/zinc/95/47/70/582954770.db2.gz HANIOGVGIAMMCX-UHFFFAOYSA-N 0 0 225.229 1.370 10 0 BDAERN Cn1nc(Cn2cc(Cl)c(N)n2)cc1Cl ZINC000706185299 582958679 /nfs/dbraw/zinc/95/86/79/582958679.db2.gz ZKBUCSRTNSPYCM-UHFFFAOYSA-N 0 0 246.101 1.554 10 0 BDAERN Nc1ccn(CCSC(F)(F)F)n1 ZINC000123447041 583086181 /nfs/dbraw/zinc/08/61/81/583086181.db2.gz BPIFSJBWWABLBX-UHFFFAOYSA-N 0 0 211.212 1.718 10 0 BDAERN CCCN1C(=S)N=NC1c1ccncn1 ZINC000397001629 583095122 /nfs/dbraw/zinc/09/51/22/583095122.db2.gz INEBHMBCNPEVCC-UHFFFAOYSA-N 0 0 221.289 1.434 10 0 BDAERN CCC[C@@H]([C@H]1CC1(C)C)S(N)(=O)=O ZINC000397687078 583106792 /nfs/dbraw/zinc/10/67/92/583106792.db2.gz KNRBTUVZAPUAJL-SFYZADRCSA-N 0 0 205.323 1.490 10 0 BDAERN CC[C@H]1C[C@H](C)CN1CC(F)(F)CN ZINC000399125979 583170558 /nfs/dbraw/zinc/17/05/58/583170558.db2.gz QOKVCHJBWHUFED-IUCAKERBSA-N 0 0 206.280 1.701 10 0 BDAERN C[C@H]1CCn2nc(-c3cccnc3)nc2N1 ZINC000235714784 583210234 /nfs/dbraw/zinc/21/02/34/583210234.db2.gz XODWPIQACOMRIR-QMMMGPOBSA-N 0 0 215.260 1.544 10 0 BDAERN C[C@H]1C[C@H](C(F)(F)F)n2nc(CO)nc2N1 ZINC000235705167 583210261 /nfs/dbraw/zinc/21/02/61/583210261.db2.gz BJKGSENCEWMXHY-CRCLSJGQSA-N 0 0 236.197 1.078 10 0 BDAERN C1CCC([C@H]2CCNc3nnnn32)CC1 ZINC000232472866 583591318 /nfs/dbraw/zinc/59/13/18/583591318.db2.gz JWQXKYVYFXGVPB-SECBINFHSA-N 0 0 207.281 1.610 10 0 BDAERN Cc1ccccc1C(=O)N[C@@H](C)[C@H](C)O ZINC000148761835 584042710 /nfs/dbraw/zinc/04/27/10/584042710.db2.gz RPKZQVWTYIZRCE-UWVGGRQHSA-N 0 0 207.273 1.494 10 0 BDAERN CC[C@H](O)[C@@H](C)C(=O)N1CCC[C@H]1CCCO ZINC000901226076 584412299 /nfs/dbraw/zinc/41/22/99/584412299.db2.gz XAQCIKAYRILBIL-WOPDTQHZSA-N 0 0 243.347 1.157 10 0 BDAERN CCOC(=O)C(F)(F)Cn1cccn1 ZINC000261020294 585024388 /nfs/dbraw/zinc/02/43/88/585024388.db2.gz YINDRGKVFBSAOJ-UHFFFAOYSA-N 0 0 204.176 1.082 10 0 BDAERN CC(C)COCCn1cc(Cl)c(N)n1 ZINC000232900114 585032975 /nfs/dbraw/zinc/03/29/75/585032975.db2.gz NRNQMUBURRFDAR-UHFFFAOYSA-N 0 0 217.700 1.791 10 0 BDAERN COC[C@@H](C)C(=O)OC[C@@H]1CCCCO1 ZINC000103357815 585096840 /nfs/dbraw/zinc/09/68/40/585096840.db2.gz OTJLMDUOORUYRZ-ZJUUUORDSA-N 0 0 216.277 1.381 10 0 BDAERN COC(=O)c1cnc([C@@H](O)C(F)(F)F)s1 ZINC000757123156 585328742 /nfs/dbraw/zinc/32/87/42/585328742.db2.gz IKBRFCUKJDKBDW-SCSAIBSYSA-N 0 0 241.190 1.525 10 0 BDAERN COC[C@H](C)C(=O)O[C@H](C)c1nc(C)no1 ZINC000103552546 585335979 /nfs/dbraw/zinc/33/59/79/585335979.db2.gz GILDUTVDNGOSON-NKWVEPMBSA-N 0 0 228.248 1.265 10 0 BDAERN COc1ccc(-c2cnnn2C)c(F)c1N ZINC000757566866 586306096 /nfs/dbraw/zinc/30/60/96/586306096.db2.gz MJUJSKBYUZOXSQ-UHFFFAOYSA-N 0 0 222.223 1.212 10 0 BDAERN CC[C@@H](O)c1nc2[nH]ccc2c(NC)n1 ZINC000757567311 586309898 /nfs/dbraw/zinc/30/98/98/586309898.db2.gz MHMAIRKWSLRVNJ-SSDOTTSWSA-N 0 0 206.249 1.395 10 0 BDAERN C[C@@H](C1CCC1)n1nnc2c1nc[nH]c2=S ZINC000757568163 586336391 /nfs/dbraw/zinc/33/63/91/586336391.db2.gz KSIZWPGZZROYPF-LURJTMIESA-N 0 0 235.316 1.871 10 0 BDAERN COCc1nc2[nH]ccc2c(NC2CC2)n1 ZINC000757568142 586336523 /nfs/dbraw/zinc/33/65/23/586336523.db2.gz OUOVHLZHWWRALU-UHFFFAOYSA-N 0 0 218.260 1.679 10 0 BDAERN CC(C)[C@@H]1[NH2+][C@H](C(=O)[O-])OCC1(C)C ZINC000757145786 586428299 /nfs/dbraw/zinc/42/82/99/586428299.db2.gz IRCXHZPYLMUEDV-YUMQZZPRSA-N 0 0 201.266 1.068 10 0 BDAERN Cc1cc(C[C@@H](O)[C@H](C)O)ccc1Cl ZINC000757154408 586430186 /nfs/dbraw/zinc/43/01/86/586430186.db2.gz YUWUNBXNTJCQTJ-GZMMTYOYSA-N 0 0 214.692 1.933 10 0 BDAERN c1coc([C@@H]2CCOC3(CCOCC3)N2)c1 ZINC000757154163 586430208 /nfs/dbraw/zinc/43/02/08/586430208.db2.gz ZBZUFWJJWNDXGW-JTQLQIEISA-N 0 0 223.272 1.837 10 0 BDAERN Cc1ccoc1CSC[C@H]([NH3+])C(=O)[O-] ZINC000757166675 586432624 /nfs/dbraw/zinc/43/26/24/586432624.db2.gz RIGBXDWFQAUKHB-ZETCQYMHSA-N 0 0 215.274 1.233 10 0 BDAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H](c2cc(F)cc(F)c2)C1 ZINC000757183132 586433786 /nfs/dbraw/zinc/43/37/86/586433786.db2.gz BNNOYIQODASNIC-MNOVXSKESA-N 0 0 241.237 1.695 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1sccc1F ZINC000757186497 586434541 /nfs/dbraw/zinc/43/45/41/586434541.db2.gz AFHYSIJLRPGERL-WDSKDSINSA-N 0 0 215.249 1.275 10 0 BDAERN CCc1occc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193720 586436228 /nfs/dbraw/zinc/43/62/28/586436228.db2.gz RMRMPKMMDDHISR-RKDXNWHRSA-N 0 0 209.245 1.230 10 0 BDAERN COc1ccc(C)cc1[C@H]1C[N@H+](C)C[C@H]1C(=O)[O-] ZINC000757193724 586436446 /nfs/dbraw/zinc/43/64/46/586436446.db2.gz UZWZVWXNZLIKCC-VXGBXAGGSA-N 0 0 249.310 1.733 10 0 BDAERN C[C@@H]1N[C@@H](c2cccc(C(=O)[O-])c2)CC[C@H]1[NH3+] ZINC000757208974 586438067 /nfs/dbraw/zinc/43/80/67/586438067.db2.gz BQKGHZSLOAIRMG-XXILOJSOSA-N 0 0 234.299 1.525 10 0 BDAERN C[C@@H]1CCC[C@]2(CCO[C@H]2CS(N)(=O)=O)C1 ZINC000757211791 586438851 /nfs/dbraw/zinc/43/88/51/586438851.db2.gz OITQYNTTYQLMQV-VWYCJHECSA-N 0 0 247.360 1.260 10 0 BDAERN CC(=O)c1cccc([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)c1 ZINC000757216606 586441121 /nfs/dbraw/zinc/44/11/21/586441121.db2.gz PJUYLQIWCFTJGJ-OLZOCXBDSA-N 0 0 247.294 1.667 10 0 BDAERN Nc1cccc([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)c1 ZINC000757217240 586441815 /nfs/dbraw/zinc/44/18/15/586441815.db2.gz RLECJGVXTMQWTG-NXEZZACHSA-N 0 0 220.272 1.047 10 0 BDAERN O=C([O-])[C@H]1[NH2+]CCC[C@@H]1c1cccs1 ZINC000757219866 586442018 /nfs/dbraw/zinc/44/20/18/586442018.db2.gz ZHPWOGGRTYTAFB-APPZFPTMSA-N 0 0 211.286 1.668 10 0 BDAERN C[C@@H]1CCN[C@@H](c2cccc(C(=O)[O-])c2)[C@@H]1[NH3+] ZINC000757219979 586442180 /nfs/dbraw/zinc/44/21/80/586442180.db2.gz ZNIPGERIBYLYKG-FXAINCCUSA-N 0 0 234.299 1.383 10 0 BDAERN Cc1sc([C@H]2CC[C@H]([NH3+])CN2)cc1C(=O)[O-] ZINC000757228285 586442567 /nfs/dbraw/zinc/44/25/67/586442567.db2.gz CETVUGCLSQFTLA-IONNQARKSA-N 0 0 240.328 1.507 10 0 BDAERN NC[C@H]1CC[C@H](c2ccc(C(=O)[O-])cc2)C[NH2+]1 ZINC000757236328 586443560 /nfs/dbraw/zinc/44/35/60/586443560.db2.gz ODJLJIWOCSBDPU-NWDGAFQWSA-N 0 0 234.299 1.179 10 0 BDAERN COC(=O)N[C@@H](C(=O)OCC1CC1)C(C)C ZINC000108624987 588479226 /nfs/dbraw/zinc/47/92/26/588479226.db2.gz NWGDCJIEIIHHHD-SECBINFHSA-N 0 0 229.276 1.320 10 0 BDAERN O=C(n1ccnc1)N1CCc2ccccc21 ZINC000015861515 589467780 /nfs/dbraw/zinc/46/77/80/589467780.db2.gz AJPNALQBCJUSLU-UHFFFAOYSA-N 0 0 213.240 1.914 10 0 BDAERN CC(C)OCCOC(=O)[C@H]1CC[C@H](C)O1 ZINC000122319301 589578472 /nfs/dbraw/zinc/57/84/72/589578472.db2.gz OQBBDHGODWHKMI-VHSXEESVSA-N 0 0 216.277 1.522 10 0 BDAERN CCOCCCOC(=O)[C@H]1CC[C@H](C)O1 ZINC000125170892 590145224 /nfs/dbraw/zinc/14/52/24/590145224.db2.gz UZZTWQNMZSOYGY-VHSXEESVSA-N 0 0 216.277 1.524 10 0 BDAERN CCOCCCOC(=O)[C@@H]1CC[C@H](C)O1 ZINC000125170715 590145633 /nfs/dbraw/zinc/14/56/33/590145633.db2.gz UZZTWQNMZSOYGY-UWVGGRQHSA-N 0 0 216.277 1.524 10 0 BDAERN CCOCCCCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000125351681 590162219 /nfs/dbraw/zinc/16/22/19/590162219.db2.gz CSNBSYCKQUPMDO-GHMZBOCLSA-N 0 0 230.304 1.914 10 0 BDAERN CO[C@H](C)CCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000125419670 590163669 /nfs/dbraw/zinc/16/36/69/590163669.db2.gz BHJPJQIKBLVMSY-OPRDCNLKSA-N 0 0 216.277 1.522 10 0 BDAERN CCc1nccn1-c1ncc(C=O)cn1 ZINC000126434732 590303270 /nfs/dbraw/zinc/30/32/70/590303270.db2.gz FQIXDYRFJNGXEI-UHFFFAOYSA-N 0 0 202.217 1.037 10 0 BDAERN CC(C)n1nnnc1COc1ccc(F)nc1 ZINC000126732011 590428209 /nfs/dbraw/zinc/42/82/09/590428209.db2.gz SZUDPMKQWNHKSN-UHFFFAOYSA-N 0 0 237.238 1.367 10 0 BDAERN C/C=C\C(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000211274644 591152900 /nfs/dbraw/zinc/15/29/00/591152900.db2.gz CAQKDWHIXDRDPR-SRMRHOMVSA-N 0 0 208.305 1.259 10 0 BDAERN CC(C)[C@@H](C)NC(=O)Cn1ccc([C@H](C)O)n1 ZINC000128790397 591163045 /nfs/dbraw/zinc/16/30/45/591163045.db2.gz HRTQUOSKHGMNRW-ZJUUUORDSA-N 0 0 239.319 1.097 10 0 BDAERN Cc1nn(-c2cccc(F)c2)cc1CO ZINC000213039522 591445167 /nfs/dbraw/zinc/44/51/67/591445167.db2.gz MBLQZNCEPPJIGW-UHFFFAOYSA-N 0 0 206.220 1.812 10 0 BDAERN C[C@@H](CC[S@@](C)=O)NC(=O)N1CCCCC1 ZINC000130408984 591465762 /nfs/dbraw/zinc/46/57/62/591465762.db2.gz VJSCNGJUBFADAW-QFYYESIMSA-N 0 0 246.376 1.339 10 0 BDAERN CO[C@@H](c1noc(CNC(C)C)n1)C1CC1 ZINC000131241269 591577888 /nfs/dbraw/zinc/57/78/88/591577888.db2.gz DTAJPHWMAOFVRC-SNVBAGLBSA-N 0 0 225.292 1.665 10 0 BDAERN CN(CC1CCOCC1)C(=O)N1CCCCC1 ZINC000132265520 591696833 /nfs/dbraw/zinc/69/68/33/591696833.db2.gz PRTGBBUJHLRGDH-UHFFFAOYSA-N 0 0 240.347 1.951 10 0 BDAERN C[C@H](O)c1ccn(CCOC(C)(C)C)n1 ZINC000133724694 591851259 /nfs/dbraw/zinc/85/12/59/591851259.db2.gz GPHHFSQLYOHCCL-VIFPVBQESA-N 0 0 212.293 1.752 10 0 BDAERN [NH3+][C@H](CC(=O)[O-])c1cncc(Br)c1 ZINC000135065886 591981463 /nfs/dbraw/zinc/98/14/63/591981463.db2.gz FDBHAXKSSQPQMA-SSDOTTSWSA-N 0 0 245.076 1.319 10 0 BDAERN O=C(/C=C\c1ccco1)N1CC[C@@](O)(C2CC2)C1 ZINC000886062783 592142291 /nfs/dbraw/zinc/14/22/91/592142291.db2.gz CPTZOVOLCIXBCX-GXMNPTEKSA-N 0 0 247.294 1.666 10 0 BDAERN CCC[C@H]1C[C@@H]1NC(=O)c1sc(N)nc1C ZINC000221314272 592404726 /nfs/dbraw/zinc/40/47/26/592404726.db2.gz GQCGESQPPVUHCM-YUMQZZPRSA-N 0 0 239.344 1.952 10 0 BDAERN CC(C)C[C@H](O)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000300214980 592504471 /nfs/dbraw/zinc/50/44/71/592504471.db2.gz CYCHTECDBMCTSM-GRYCIOLGSA-N 0 0 227.348 1.946 10 0 BDAERN CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300240541 592505785 /nfs/dbraw/zinc/50/57/85/592505785.db2.gz OTXPFKXUURVMMB-KXUCPTDWSA-N 0 0 227.304 1.490 10 0 BDAERN COC(=O)C[C@@H](N)c1ncc(Cl)s1 ZINC000223095315 592516795 /nfs/dbraw/zinc/51/67/95/592516795.db2.gz PNAWSWWFLBKXLR-SCSAIBSYSA-N 0 0 220.681 1.359 10 0 BDAERN CSc1cc(NC(=O)N[C@H]2C[C@@H]2C)ncn1 ZINC000888966145 592552161 /nfs/dbraw/zinc/55/21/61/592552161.db2.gz RLHZBKDVMWFDQZ-BQBZGAKWSA-N 0 0 238.316 1.728 10 0 BDAERN CC[C@H](CC#N)OC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000249294475 635118036 /nfs/dbraw/zinc/11/80/36/635118036.db2.gz MUEBTGBOSKEEAK-IWSPIJDZSA-N 0 0 225.244 1.031 10 0 BDAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@](C)(O)C1CC1 ZINC000310153354 635262151 /nfs/dbraw/zinc/26/21/51/635262151.db2.gz PRGNNFOWGXTDTI-GVXVVHGQSA-N 0 0 241.331 1.079 10 0 BDAERN Cc1ccc2oc(=N[C@H](C)[C@H](C)O)[nH]c2c1 ZINC000336781753 635281696 /nfs/dbraw/zinc/28/16/96/635281696.db2.gz VNLIWVHDEOCOQL-BDAKNGLRSA-N 0 0 220.272 1.739 10 0 BDAERN C[C@H](NC(=O)C(F)(F)C(F)F)[C@H]1CCCO1 ZINC000226605737 635436856 /nfs/dbraw/zinc/43/68/56/635436856.db2.gz OVSLYPIYMBIZRD-NTSWFWBYSA-N 0 0 243.200 1.571 10 0 BDAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC(C)(O)CC1 ZINC000233932002 635545495 /nfs/dbraw/zinc/54/54/95/635545495.db2.gz BYFYTGIMRCJFFW-QWRGUYRKSA-N 0 0 241.331 1.175 10 0 BDAERN CC[C@H]1OCC[C@H]1C(=O)Nc1cccc(F)n1 ZINC000234159320 635550117 /nfs/dbraw/zinc/55/01/17/635550117.db2.gz VTHDCTLZHCELLM-RKDXNWHRSA-N 0 0 238.262 1.974 10 0 BDAERN COCCC(C)(C)CNC(=O)n1ccnc1 ZINC000234613287 635557441 /nfs/dbraw/zinc/55/74/41/635557441.db2.gz HNSOWNSYZBXUOV-UHFFFAOYSA-N 0 0 225.292 1.504 10 0 BDAERN CCn1cc([C@H]2OCCC[C@H]2C=O)cn1 ZINC000399828355 635600290 /nfs/dbraw/zinc/60/02/90/635600290.db2.gz HQGFWHZRZTYHGL-ONGXEEELSA-N 0 0 208.261 1.570 10 0 BDAERN CCOC(=O)[C@@H](C)N(C)C/C=C/Cl ZINC000308403494 631327841 /nfs/dbraw/zinc/32/78/41/631327841.db2.gz IJZWOFHBQQYEHE-HQZHTGGTSA-N 0 0 205.685 1.622 10 0 BDAERN Nc1cc(Cl)c(Cl)cc1OCCO ZINC000087418248 631477461 /nfs/dbraw/zinc/47/74/61/631477461.db2.gz ADSQYWVAHZQQTP-UHFFFAOYSA-N 0 0 222.071 1.947 10 0 BDAERN CC(=O)[C@H]1CCCN(c2nc(C)cnc2C)C1 ZINC000088057729 631487136 /nfs/dbraw/zinc/48/71/36/631487136.db2.gz RMRODFKQOZQSAE-LBPRGKRZSA-N 0 0 233.315 1.899 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)OCc2nccn2C)O1 ZINC000091107993 631709126 /nfs/dbraw/zinc/70/91/26/631709126.db2.gz ZXRVMCTZDDCYDN-RKDXNWHRSA-N 0 0 224.260 1.031 10 0 BDAERN Cc1nn(Cc2ncc(Cl)n2C)cc1N ZINC000700245098 631729111 /nfs/dbraw/zinc/72/91/11/631729111.db2.gz IQCBZMZGJAHKPD-UHFFFAOYSA-N 0 0 225.683 1.209 10 0 BDAERN CC(C)c1cc(N[C@@H](C)[C@@H](C)O)ncn1 ZINC000309009683 631802970 /nfs/dbraw/zinc/80/29/70/631802970.db2.gz RGSHUHRNEPHLPH-DTWKUNHWSA-N 0 0 209.293 1.781 10 0 BDAERN C[C@@H](O)[C@H](C)Nc1nnc(C(F)(F)F)s1 ZINC000309028739 631809633 /nfs/dbraw/zinc/80/96/33/631809633.db2.gz CGFMRSNYYRGYIS-IUYQGCFVSA-N 0 0 241.238 1.738 10 0 BDAERN COC1CC(Nc2cncc(SC)n2)C1 ZINC000309168864 631926572 /nfs/dbraw/zinc/92/65/72/631926572.db2.gz KIWLALUKCWVKKF-UHFFFAOYSA-N 0 0 225.317 1.788 10 0 BDAERN CCNCc1noc(CCOc2ccccc2)n1 ZINC000051860514 631972334 /nfs/dbraw/zinc/97/23/34/631972334.db2.gz LGONHORYTAEFAR-UHFFFAOYSA-N 0 0 247.298 1.801 10 0 BDAERN CC(C)(C)SCC(=O)N[C@H]1CCCC[C@H]1O ZINC000052001015 632038485 /nfs/dbraw/zinc/03/84/85/632038485.db2.gz QSYNGFXAUSRUHY-VHSXEESVSA-N 0 0 245.388 1.938 10 0 BDAERN O=C(c1cncc2cccnc21)N1CCCC1 ZINC000222620919 635732201 /nfs/dbraw/zinc/73/22/01/635732201.db2.gz IGMBJJPMTXUJCR-UHFFFAOYSA-N 0 0 227.267 1.866 10 0 BDAERN CCCCNC(=O)c1cnc2nsnc2c1 ZINC000222605029 635733177 /nfs/dbraw/zinc/73/31/77/635733177.db2.gz BUKLUKUAZFRCDI-UHFFFAOYSA-N 0 0 236.300 1.616 10 0 BDAERN Cc1ccccc1C(=O)N[C@H](C)[C@H](C)O ZINC000148762027 632575732 /nfs/dbraw/zinc/57/57/32/632575732.db2.gz RPKZQVWTYIZRCE-ZJUUUORDSA-N 0 0 207.273 1.494 10 0 BDAERN C[C@@H](O)[C@@H](C)Nc1nnc(C(F)(F)F)s1 ZINC000309028740 632619716 /nfs/dbraw/zinc/61/97/16/632619716.db2.gz CGFMRSNYYRGYIS-QWWZWVQMSA-N 0 0 241.238 1.738 10 0 BDAERN CC(C)(F)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000310297896 632717103 /nfs/dbraw/zinc/71/71/03/632717103.db2.gz PIMNRMBBZBHQKI-GWCFXTLKSA-N 0 0 243.322 1.888 10 0 BDAERN CCCOCCOC(=O)N[C@H]1CCCC[C@H]1O ZINC000310373165 632733206 /nfs/dbraw/zinc/73/32/06/632733206.db2.gz YLVJPQMLIFUAAY-WDEREUQCSA-N 0 0 245.319 1.443 10 0 BDAERN Cc1c(N)n(C)nc1-c1ccnc(C)c1 ZINC000235878794 632844548 /nfs/dbraw/zinc/84/45/48/632844548.db2.gz ZNXGOIXYQFRGGU-UHFFFAOYSA-N 0 0 202.261 1.681 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)OCCc2cnccn2)O1 ZINC000177706127 632864758 /nfs/dbraw/zinc/86/47/58/632864758.db2.gz CBAFODJTBLHUEC-KOLCDFICSA-N 0 0 236.271 1.130 10 0 BDAERN CCC[C@H](C)OC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000177781289 632879947 /nfs/dbraw/zinc/87/99/47/632879947.db2.gz BVLUCNAXBVPHMJ-CIUDSAMLSA-N 0 0 214.261 1.527 10 0 BDAERN CC(C)n1ncc(C(=O)N[C@H]2C[C@H]2C)c1N ZINC000309292451 632897360 /nfs/dbraw/zinc/89/73/60/632897360.db2.gz QOTQRORTKDTYHS-APPZFPTMSA-N 0 0 222.292 1.184 10 0 BDAERN Cc1ccn(-c2nc3sccn3c2C=O)n1 ZINC000052884531 632924624 /nfs/dbraw/zinc/92/46/24/632924624.db2.gz FZPIVRMOTHSPET-UHFFFAOYSA-N 0 0 232.268 1.702 10 0 BDAERN O=Cc1cccnc1-n1ccc(C2CC2)n1 ZINC000236409634 632934554 /nfs/dbraw/zinc/93/45/54/632934554.db2.gz HJYBEDIPEQFPNY-UHFFFAOYSA-N 0 0 213.240 1.957 10 0 BDAERN CCCCSCC(=O)N1CC[C@H](CCO)C1 ZINC000162947218 633042531 /nfs/dbraw/zinc/04/25/31/633042531.db2.gz YFXLDTDAVIVIQL-LLVKDONJSA-N 0 0 245.388 1.751 10 0 BDAERN CN(C[C@@H]1CCC[C@@H]1O)C(=O)N1CCCCC1 ZINC000165859356 633100364 /nfs/dbraw/zinc/10/03/64/633100364.db2.gz KEHVQJKTNYXVAE-RYUDHWBXSA-N 0 0 240.347 1.685 10 0 BDAERN C[C@H]1OCC[C@H]1NCC(F)(F)Br ZINC000306970713 635979476 /nfs/dbraw/zinc/97/94/76/635979476.db2.gz UGUCSTUAJOVFIJ-PHDIDXHHSA-N 0 0 244.079 1.741 10 0 BDAERN COC(=O)[C@@H]1CCCN(C(=O)C(C)(F)F)C1 ZINC000328350343 633756185 /nfs/dbraw/zinc/75/61/85/633756185.db2.gz NDCZCUSDQBYUNT-SSDOTTSWSA-N 0 0 235.230 1.053 10 0 BDAERN CSc1cnc(N[C@@H]2CCC[C@H](O)C2)nc1 ZINC000309905717 633923707 /nfs/dbraw/zinc/92/37/07/633923707.db2.gz KDMONSHCZWASSH-BDAKNGLRSA-N 0 0 239.344 1.914 10 0 BDAERN Cc1nnc2cc(N[C@@H](C)C(C)C)ncn12 ZINC000309537336 633948282 /nfs/dbraw/zinc/94/82/82/633948282.db2.gz DCBOXLNRKQQQLD-QMMMGPOBSA-N 0 0 219.292 1.889 10 0 BDAERN C[C@H](O)[C@H](C)Nc1ccnc2ccncc21 ZINC000309683216 633988396 /nfs/dbraw/zinc/98/83/96/633988396.db2.gz ANJCDDMQNAQSFD-IUCAKERBSA-N 0 0 217.272 1.811 10 0 BDAERN CC(=O)[C@H]1CCCN(Cc2snnc2C)C1 ZINC000309789250 634004734 /nfs/dbraw/zinc/00/47/34/634004734.db2.gz UBSQKOPINRLJCA-JTQLQIEISA-N 0 0 239.344 1.648 10 0 BDAERN O=C(N[C@@H]1CCCC[C@H]1CO)OCC1CC1 ZINC000184469566 634007404 /nfs/dbraw/zinc/00/74/04/634007404.db2.gz GSZIRENDGBRRFC-WDEREUQCSA-N 0 0 227.304 1.674 10 0 BDAERN COC[C@@H](C)C(=O)OC[C@@H](C)COC ZINC000185757954 634058906 /nfs/dbraw/zinc/05/89/06/634058906.db2.gz UDALWWGPRLVNBF-DTWKUNHWSA-N 0 0 204.266 1.095 10 0 BDAERN CC(C)[C@H](C)NC(=O)C[C@H]1COC(=O)C1 ZINC000162351325 634093614 /nfs/dbraw/zinc/09/36/14/634093614.db2.gz WWFWMBUPSIYCRZ-DTWKUNHWSA-N 0 0 213.277 1.100 10 0 BDAERN CCOC[C@H](C)OC(=O)[C@@H]1CCCCO1 ZINC000190777245 634193115 /nfs/dbraw/zinc/19/31/15/634193115.db2.gz HBUTXSUREUAORF-UWVGGRQHSA-N 0 0 216.277 1.524 10 0 BDAERN CCOC[C@H](C)OC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190775955 634193577 /nfs/dbraw/zinc/19/35/77/634193577.db2.gz BFSMNVXLWIRXQA-HBNTYKKESA-N 0 0 230.304 1.770 10 0 BDAERN CCOC[C@H](C)OC(=O)[C@@H](C)CSC ZINC000190758683 634193757 /nfs/dbraw/zinc/19/37/57/634193757.db2.gz QWMIBZXRFQSBDB-IUCAKERBSA-N 0 0 220.334 1.954 10 0 BDAERN COCCCOCCOC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000191587746 634218213 /nfs/dbraw/zinc/21/82/13/634218213.db2.gz RVULUBFUCNKZSM-MNOVXSKESA-N 0 0 246.303 1.150 10 0 BDAERN Cc1c(C(=O)O[C@@H](C)[C@@H]2CCOC2)ccn1C ZINC000194962654 634342558 /nfs/dbraw/zinc/34/25/58/634342558.db2.gz HIRHJYWAHUMNOU-WDEREUQCSA-N 0 0 237.299 1.915 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)O[C@H](C#N)C1CC1 ZINC000248965932 635117630 /nfs/dbraw/zinc/11/76/30/635117630.db2.gz HTTDSWAYNUWEFT-JMJZKYOTSA-N 0 0 223.272 1.647 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccncc1Cl ZINC000307598176 635151725 /nfs/dbraw/zinc/15/17/25/635151725.db2.gz PALOTLJDMHGKCR-RNFRBKRXSA-N 0 0 228.679 1.234 10 0 BDAERN 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CC[C@H]([NH2+]C1CCC(C(=O)[O-])CC1)[C@@H](C)O ZINC000386845593 968140810 /nfs/dbraw/zinc/14/08/10/968140810.db2.gz YOBXMMBMUOBKDQ-SFXRXQKFSA-N 0 0 229.320 1.379 10 0 BDAERN CC(C)OCC[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000390432612 968180986 /nfs/dbraw/zinc/18/09/86/968180986.db2.gz FNYAHCLKCZGILR-MNOVXSKESA-N 0 0 229.320 1.454 10 0 BDAERN CC(C)OCC[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000390432614 968181296 /nfs/dbraw/zinc/18/12/96/968181296.db2.gz FNYAHCLKCZGILR-QWRGUYRKSA-N 0 0 229.320 1.454 10 0 BDAERN CC1(C(=O)[O-])CC[NH+](Cc2cncnc2)CC1 ZINC000394111137 968214153 /nfs/dbraw/zinc/21/41/53/968214153.db2.gz KDSYTLNPSGKEMF-UHFFFAOYSA-N 0 0 235.287 1.163 10 0 BDAERN C[C@@H](C(=O)[O-])[N@H+](C[C@H](O)C(C)(C)C)C1CC1 ZINC000394847820 968217120 /nfs/dbraw/zinc/21/71/20/968217120.db2.gz JEUQPHNRRZIJLO-WPRPVWTQSA-N 0 0 229.320 1.331 10 0 BDAERN CN1CC(C[N@H+](C)Cc2cccc(C(=O)[O-])c2)C1 ZINC000692272854 968913632 /nfs/dbraw/zinc/91/36/32/968913632.db2.gz OERYDKYACKXHOM-UHFFFAOYSA-N 0 0 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ZINC000396039852 972849116 /nfs/dbraw/zinc/84/91/16/972849116.db2.gz RAYGQEZHJZRUDP-ZJUUUORDSA-N 0 0 229.320 1.238 10 0 BDAERN Cc1ccc(C[NH2+][C@H](C(=O)[O-])C(C)(C)C)nn1 ZINC000396568066 972917648 /nfs/dbraw/zinc/91/76/48/972917648.db2.gz KIKRPYUUGCJWKM-SNVBAGLBSA-N 0 0 237.303 1.374 10 0 BDAERN O=C([O-])C[C@H]1CCC[N@H+]1CCC1(O)CCC1 ZINC000396777626 972937210 /nfs/dbraw/zinc/93/72/10/972937210.db2.gz CTNZYJGUVJCGSI-SNVBAGLBSA-N 0 0 227.304 1.231 10 0 BDAERN C[C@H]1C[C@H]([NH2+]Cc2ccoc2C(=O)[O-])CS1 ZINC000397934639 973040565 /nfs/dbraw/zinc/04/05/65/973040565.db2.gz NNXGZSIUAYVKPG-CBAPKCEASA-N 0 0 241.312 1.961 10 0 BDAERN C[C@@H]1C[C@H]([NH2+]CCC(C)(C)C(=O)[O-])CS1 ZINC000397995700 973050068 /nfs/dbraw/zinc/05/00/68/973050068.db2.gz ZNNVTQCBCSIJEA-BDAKNGLRSA-N 0 0 231.361 1.971 10 0 BDAERN CCCn1cc(C[NH+]2CC(C)(C(=O)[O-])C2)cn1 ZINC000399202237 973201844 /nfs/dbraw/zinc/20/18/44/973201844.db2.gz COKDEIWCHCRLCU-UHFFFAOYSA-N 0 0 237.303 1.200 10 0 BDAERN CC(C)C[C@H]([NH2+][C@H]1COC[C@H]1C)C(=O)[O-] ZINC000687954999 976159856 /nfs/dbraw/zinc/15/98/56/976159856.db2.gz NTBGQESQWFHOLV-UTLUCORTSA-N 0 0 215.293 1.110 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@@H+]1CCC[C@](C)(CO)C1 ZINC000688105189 976168904 /nfs/dbraw/zinc/16/89/04/976168904.db2.gz GOGYOEICTGMIAW-GYGFLDJKSA-N 0 0 227.304 1.112 10 0 BDAERN CC[C@@H]1C[N@H+](CCC(C)(C)C(=O)[O-])C[C@H](C)O1 ZINC000689120318 976228950 /nfs/dbraw/zinc/22/89/50/976228950.db2.gz QKWNWDQHBKONCH-WDEREUQCSA-N 0 0 243.347 1.987 10 0 BDAERN CC[C@H]([NH2+]C[C@@]1(C)CC1(F)F)C(=O)[O-] ZINC000689345475 976251621 /nfs/dbraw/zinc/25/16/21/976251621.db2.gz KFISAVYXRZAHAD-POYBYMJQSA-N 0 0 207.220 1.485 10 0 BDAERN Cc1ncc(C[NH2+][C@@H](CC(C)C)C(=O)[O-])n1C ZINC000689729619 976261346 /nfs/dbraw/zinc/26/13/46/976261346.db2.gz DVDSQSNHEDPOEO-NSHDSACASA-N 0 0 239.319 1.317 10 0 BDAERN O=C([O-])c1ccccc1C[N@@H+]1CC[C@@H](F)C1 ZINC000689937197 976268677 /nfs/dbraw/zinc/26/86/77/976268677.db2.gz DISFGISDJWVWJL-SNVBAGLBSA-N 0 0 223.247 1.929 10 0 BDAERN O=C([O-])C[C@H](CNc1cc[nH+]cc1)C1CC1 ZINC000690439166 976294267 /nfs/dbraw/zinc/29/42/67/976294267.db2.gz HGEFKJHGLGRAAX-SNVBAGLBSA-N 0 0 220.272 1.416 10 0 BDAERN O=C([O-])CC1(C[N@@H+]2CCO[C@@H](CCF)C2)CC1 ZINC000691908764 976389558 /nfs/dbraw/zinc/38/95/58/976389558.db2.gz MUZIZNNUXBXDAM-JTQLQIEISA-N 0 0 245.294 1.302 10 0 BDAERN CC[C@H]([NH2+]C)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000691966302 976392373 /nfs/dbraw/zinc/39/23/73/976392373.db2.gz CEMIMLZNCDVCHE-JTQLQIEISA-N 0 0 236.271 1.321 10 0 BDAERN CC[C@@](COC)([NH2+]CC1CC=CC1)C(=O)[O-] ZINC000692053463 976398342 /nfs/dbraw/zinc/39/83/42/976398342.db2.gz RZBAMPREWAMFOE-LBPRGKRZSA-N 0 0 227.304 1.422 10 0 BDAERN CC[C@@H]([NH2+]C[C@@H]1CCOC1(C)C)C(=O)[O-] ZINC000693065887 976586638 /nfs/dbraw/zinc/58/66/38/976586638.db2.gz OQNVLLFGTHENLZ-DTWKUNHWSA-N 0 0 215.293 1.254 10 0 BDAERN COC[C@H](C)C[N@H+](C)C(C)(C)CC(=O)[O-] ZINC000694011709 976662493 /nfs/dbraw/zinc/66/24/93/976662493.db2.gz MJEQTLVSVHBEQN-SECBINFHSA-N 0 0 217.309 1.454 10 0 BDAERN CCC(C)(C)[C@H](C)[NH2+]C[C@@](C)(O)C(=O)[O-] ZINC000695084064 976774699 /nfs/dbraw/zinc/77/46/99/976774699.db2.gz QIXDMUXXWJGPEL-GZMMTYOYSA-N 0 0 217.309 1.236 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@](C)(O)C1 ZINC000695096376 976777569 /nfs/dbraw/zinc/77/75/69/976777569.db2.gz IIRCHIBEDWQJNK-CMPLNLGQSA-N 0 0 229.320 1.333 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@](C)(O)C1 ZINC000695096390 976777755 /nfs/dbraw/zinc/77/77/55/976777755.db2.gz IIRCHIBEDWQJNK-JQWIXIFHSA-N 0 0 229.320 1.333 10 0 BDAERN CC(C)C[C@H]([NH2+][C@@H](CCO)C(C)C)C(=O)[O-] ZINC000695143210 976783434 /nfs/dbraw/zinc/78/34/34/976783434.db2.gz JKSONTVSFARYHA-QWRGUYRKSA-N 0 0 231.336 1.482 10 0 BDAERN O=C([O-])CCCC[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000695290634 976790859 /nfs/dbraw/zinc/79/08/59/976790859.db2.gz GNGRNFIBRSIBCK-LLVKDONJSA-N 0 0 227.304 1.352 10 0 BDAERN C[C@H](CCNc1ncc(C(=O)[O-])s1)[NH+](C)C ZINC000697933887 976869519 /nfs/dbraw/zinc/86/95/19/976869519.db2.gz ATIIXQULXLFKCZ-SSDOTTSWSA-N 0 0 243.332 1.593 10 0 BDAERN CC[N@H+](CCCn1ccnc1C)CCC(=O)[O-] ZINC000699509499 976916690 /nfs/dbraw/zinc/91/66/90/976916690.db2.gz IUZWCTHOVAYESU-UHFFFAOYSA-N 0 0 239.319 1.378 10 0 BDAERN C[N@H+](CCC(C)(C)C(=O)[O-])Cc1cnccn1 ZINC000699521923 976918228 /nfs/dbraw/zinc/91/82/28/976918228.db2.gz IFZDGDCGWKJTCP-UHFFFAOYSA-N 0 0 237.303 1.409 10 0 BDAERN C[C@@H]1COC[C@@H]1[NH2+]Cc1ccccc1CC(=O)[O-] ZINC000699554585 976921701 /nfs/dbraw/zinc/92/17/01/976921701.db2.gz ABXSLKOIOJRNEG-MFKMUULPSA-N 0 0 249.310 1.438 10 0 BDAERN COCC(C)(C)C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000700592838 976961457 /nfs/dbraw/zinc/96/14/57/976961457.db2.gz TZIKNSPVCRJDEI-VHSXEESVSA-N 0 0 229.320 1.454 10 0 BDAERN CC(C)(F)CC[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000700623287 976962309 /nfs/dbraw/zinc/96/23/09/976962309.db2.gz VLCUYRSPIUDMSO-MRVPVSSYSA-N 0 0 203.257 1.577 10 0 BDAERN CCc1noc(C)c1C[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000700792486 976973926 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C[C@H]1OCC[C@@]1([NH2+]C1CCCC1)C(=O)[O-] ZINC000134422288 342843355 /nfs/dbraw/zinc/84/33/55/342843355.db2.gz CPBFMLYJDVQYDP-KCJUWKMLSA-N 0 0 213.277 1.151 10 0 BDAERN CCOC(=O)[C@]1(CC)O[C@]1(C)[C@H]1CCCO1 ZINC000390573083 539026297 /nfs/dbraw/zinc/02/62/97/539026297.db2.gz NVKIDZIOHFFYAZ-JLLWLGSASA-N 0 0 228.288 1.666 10 0 BDAERN C[C@@H]1C[C@]2(CN1C)[NH2+]CCc1occc12 ZINC000709943052 539027718 /nfs/dbraw/zinc/02/77/18/539027718.db2.gz GYBSVPHOKKTJJN-BXKDBHETSA-N 0 0 206.289 1.345 10 0 BDAERN Nc1cn(CCOCC2CCCC2)nn1 ZINC000710349907 539027979 /nfs/dbraw/zinc/02/79/79/539027979.db2.gz PKKXRMGXRZVQLY-UHFFFAOYSA-N 0 0 210.281 1.067 10 0 BDAERN O=C([C@H]1CCCO1)C1CCSCC1 ZINC000401590738 342840082 /nfs/dbraw/zinc/84/00/82/342840082.db2.gz QVIPUKRSEINUGP-SECBINFHSA-N 0 0 200.303 1.878 10 0 BDAERN NS(=O)(=O)[C@@H]1CCCc2sccc21 ZINC000061330147 539015753 /nfs/dbraw/zinc/01/57/53/539015753.db2.gz LLZQBVPIDHKXOF-MRVPVSSYSA-N 0 0 217.315 1.414 10 0 BDAERN NS(=O)(=O)[C@H]1CCCc2sccc21 ZINC000061330149 539015765 /nfs/dbraw/zinc/01/57/65/539015765.db2.gz LLZQBVPIDHKXOF-QMMMGPOBSA-N 0 0 217.315 1.414 10 0 BDAERN CCN(CC1CCC1)CC(F)(F)CN ZINC000389301969 539016216 /nfs/dbraw/zinc/01/62/16/539016216.db2.gz JQWVRMXILNYENQ-UHFFFAOYSA-N 0 0 206.280 1.702 10 0 BDAERN OCC[C@H](NO)c1ccc(F)cc1F ZINC000308375707 346867285 /nfs/dbraw/zinc/86/72/85/346867285.db2.gz KZMFDVGJLHNKEY-VIFPVBQESA-N 0 0 203.188 1.367 10 0 BDAERN C[C@@H]1C[C@H](c2ccsc2)CN1C(=O)C[NH3+] ZINC000309445745 398302285 /nfs/dbraw/zinc/30/22/85/398302285.db2.gz LFZUTIKATQNVBI-SCZZXKLOSA-N 0 0 224.329 1.411 10 0 BDAERN CC[C@H](O)CNc1cc(Cl)nnc1Cl ZINC000229993895 342862818 /nfs/dbraw/zinc/86/28/18/342862818.db2.gz HECVIPDQSSSYDH-YFKPBYRVSA-N 0 0 236.102 1.966 10 0 BDAERN O=C1CSC[C@@H]1C[C@@H]1CCCCO1 ZINC000134556700 342865757 /nfs/dbraw/zinc/86/57/57/342865757.db2.gz WUBSTJKEVCWPBU-IUCAKERBSA-N 0 0 200.303 1.878 10 0 BDAERN O=C1CSC[C@H]1CC1CCOCC1 ZINC000134556106 342865845 /nfs/dbraw/zinc/86/58/45/342865845.db2.gz 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BDAERN NC(=S)[C@H]1CCCN1C(=O)C1CCC1 ZINC000070661723 343953434 /nfs/dbraw/zinc/95/34/34/343953434.db2.gz PLEZVQHPHWDILY-MRVPVSSYSA-N 0 0 212.318 1.064 10 0 BDAERN Cc1nc(CN2C[C@@H](C)O[C@H](C)C2)[nH]c1C ZINC000628117909 343967739 /nfs/dbraw/zinc/96/77/39/343967739.db2.gz ZQFGABBUDNEBJU-RKDXNWHRSA-N 0 0 223.320 1.636 10 0 BDAERN CNc1cnc(C(=O)N2C[C@@H]3CCC[C@@H]32)cn1 ZINC000625733903 344061145 /nfs/dbraw/zinc/06/11/45/344061145.db2.gz ISWKBWBDEAUKNJ-WPRPVWTQSA-N 0 0 232.287 1.143 10 0 BDAERN Cc1nn(-c2ccc(C)cn2)c(N)c1C ZINC000205309619 344087440 /nfs/dbraw/zinc/08/74/40/344087440.db2.gz GXSPUVQARDCSTD-UHFFFAOYSA-N 0 0 202.261 1.775 10 0 BDAERN Cc1c(F)cccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000097996799 344091434 /nfs/dbraw/zinc/09/14/34/344091434.db2.gz YQVNHDTVQIDPHD-QMMMGPOBSA-N 0 0 236.246 1.209 10 0 BDAERN C[C@H](C(N)=S)n1cnc2c1CCCC2 ZINC000127322308 344135444 /nfs/dbraw/zinc/13/54/44/344135444.db2.gz JZFSMZVUYVBVNU-SSDOTTSWSA-N 0 0 209.318 1.609 10 0 BDAERN Cn1cc([C@@H](NN)c2cccs2)cn1 ZINC000165818939 344148006 /nfs/dbraw/zinc/14/80/06/344148006.db2.gz KKWNYVDWSUZPAK-SECBINFHSA-N 0 0 208.290 1.034 10 0 BDAERN COC(=O)c1ncsc1[C@H]1CCCOC1 ZINC000234620718 344157415 /nfs/dbraw/zinc/15/74/15/344157415.db2.gz ZLMQYIKJYNHOEU-ZETCQYMHSA-N 0 0 227.285 1.824 10 0 BDAERN Cc1cnc([C@H](C)NC(=O)[C@H]2CCO[C@@H]2C)o1 ZINC000408144809 344159975 /nfs/dbraw/zinc/15/99/75/344159975.db2.gz NRJLFQHEOXRPMZ-AEJSXWLSSA-N 0 0 238.287 1.585 10 0 BDAERN COc1cc(Cl)c2c(c1N)C(=O)NCC2 ZINC000217955328 344209650 /nfs/dbraw/zinc/20/96/50/344209650.db2.gz SADWMDWREHXHNY-UHFFFAOYSA-N 0 0 226.663 1.217 10 0 BDAERN COCCOc1cc2[nH]ccc2cc1O ZINC000218490948 344239207 /nfs/dbraw/zinc/23/92/07/344239207.db2.gz BQOBJLNBHDFAOW-UHFFFAOYSA-N 0 0 207.229 1.899 10 0 BDAERN CC[C@H](C)C(=O)N[C@@H]1CCCCC[C@@H]1O ZINC000130890700 344226116 /nfs/dbraw/zinc/22/61/16/344226116.db2.gz IORKLIQWXLMQEM-AXFHLTTASA-N 0 0 213.321 1.842 10 0 BDAERN CCCCC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000130867148 344226293 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AKBZVVQXPMOFPK-UHFFFAOYSA-N 0 0 248.648 1.646 10 0 BDAERN C[C@@H]1CSCCN1c1nc(CO)co1 ZINC000165983597 344268324 /nfs/dbraw/zinc/26/83/24/344268324.db2.gz BBGJFYARIDWNHT-SSDOTTSWSA-N 0 0 214.290 1.109 10 0 BDAERN CC(C)C[C@@H](C)C(=O)N[C@@H]1CCC(=O)NC1 ZINC000408241012 344269480 /nfs/dbraw/zinc/26/94/80/344269480.db2.gz RQNKTEOPYFVXBH-NXEZZACHSA-N 0 0 226.320 1.063 10 0 BDAERN COc1ncc(OC(F)(F)F)cc1C(N)=O ZINC000309371011 347043259 /nfs/dbraw/zinc/04/32/59/347043259.db2.gz SCCCLTVFNRCHDX-UHFFFAOYSA-N 0 0 236.149 1.088 10 0 BDAERN CO[C@H]1COCC[C@@H]1NC(=O)OC(C)(C)C ZINC000149423966 347043455 /nfs/dbraw/zinc/04/34/55/347043455.db2.gz RCVLRJLXKNXPSE-IUCAKERBSA-N 0 0 231.292 1.315 10 0 BDAERN Cc1nccc(-c2nccc(=S)[nH]2)n1 ZINC000235977121 344275591 /nfs/dbraw/zinc/27/55/91/344275591.db2.gz KZDQYQFTYDKFMZ-UHFFFAOYSA-N 0 0 204.258 1.531 10 0 BDAERN COC(=O)Cc1cccc(N2CC(F)(F)C2)c1 ZINC000219506601 344280259 /nfs/dbraw/zinc/28/02/59/344280259.db2.gz NFURJCZUQRMWFZ-UHFFFAOYSA-N 0 0 241.237 1.857 10 0 BDAERN O=[S@]1CCN[C@@H](c2csc(Cl)c2)C1 ZINC000236072673 344292611 /nfs/dbraw/zinc/29/26/11/344292611.db2.gz RXRSEYLRUGBOEI-UHLUBPPHSA-N 0 0 235.761 1.795 10 0 BDAERN NC(=O)CNc1ccc2ncsc2c1 ZINC000236200869 344317152 /nfs/dbraw/zinc/31/71/52/344317152.db2.gz XNPDXRPRRVMWAD-UHFFFAOYSA-N 0 0 207.258 1.194 10 0 BDAERN C[C@@H](O)[C@H](C)Sc1ccnc(Cl)n1 ZINC000230148583 344332532 /nfs/dbraw/zinc/33/25/32/344332532.db2.gz GYDGKTCDSYQESQ-RITPCOANSA-N 0 0 218.709 1.991 10 0 BDAERN [NH3+][C@H](CNc1ccc(Cl)c(F)c1)C(=O)[O-] ZINC000236312675 344354864 /nfs/dbraw/zinc/35/48/64/344354864.db2.gz FOFUZQKDNHZCIL-MRVPVSSYSA-N 0 0 232.642 1.303 10 0 BDAERN Nc1cc(O)ccc1NC(=O)C(F)(F)F ZINC000236343676 344355543 /nfs/dbraw/zinc/35/55/43/344355543.db2.gz PMPIYCVVZMSSIL-UHFFFAOYSA-N 0 0 220.150 1.475 10 0 BDAERN O=C(Nc1nnc(C2CC2)o1)C(F)F ZINC000236145836 344301042 /nfs/dbraw/zinc/30/10/42/344301042.db2.gz PMRNWPLVGUBURQ-UHFFFAOYSA-N 0 0 203.148 1.151 10 0 BDAERN Cn1cnc(Oc2nc(Cl)cs2)n1 ZINC000236183782 344309938 /nfs/dbraw/zinc/30/99/38/344309938.db2.gz VZECTTMLDAPAAA-UHFFFAOYSA-N 0 0 216.653 1.717 10 0 BDAERN OCc1c(F)cc(O)cc1Br ZINC000306775846 344437018 /nfs/dbraw/zinc/43/70/18/344437018.db2.gz XJSFDCHPMIVHQO-UHFFFAOYSA-N 0 0 221.025 1.786 10 0 BDAERN Cc1ccc(Cn2ccc(N)n2)cc1F ZINC000067799896 178666462 /nfs/dbraw/zinc/66/64/62/178666462.db2.gz OBBYZPZODIIYNO-UHFFFAOYSA-N 0 0 205.236 1.961 10 0 BDAERN O=C1C=CC(=O)N1CCc1cccs1 ZINC000000100679 344428281 /nfs/dbraw/zinc/42/82/81/344428281.db2.gz MQYSATPQVZDKMW-UHFFFAOYSA-N 0 0 207.254 1.216 10 0 BDAERN Brc1nc(-c2nc[nH]n2)ns1 ZINC000166042355 344432427 /nfs/dbraw/zinc/43/24/27/344432427.db2.gz ZFFDOTBKVCEUBB-UHFFFAOYSA-N 0 0 232.066 1.086 10 0 BDAERN CC(C)[C@@H](CO)NC(=O)N(C)C(C)C ZINC000408282829 344444316 /nfs/dbraw/zinc/44/43/16/344444316.db2.gz BLPWGQSSGFFMLP-SECBINFHSA-N 0 0 202.298 1.053 10 0 BDAERN COC(=O)[C@@H](NCc1cn[nH]c1)c1ccccc1 ZINC000381435693 344505341 /nfs/dbraw/zinc/50/53/41/344505341.db2.gz JDARTZCZXOTQMF-LBPRGKRZSA-N 0 0 245.282 1.414 10 0 BDAERN CO[C@H](C)Cc1nsc(Br)n1 ZINC000166052001 344448768 /nfs/dbraw/zinc/44/87/68/344448768.db2.gz CXYQXHRZXHNHMV-SCSAIBSYSA-N 0 0 237.122 1.878 10 0 BDAERN Cc1ccncc1C(=O)[C@@H]1CCC(=O)C1 ZINC000135506802 344506330 /nfs/dbraw/zinc/50/63/30/344506330.db2.gz BQDFKMIEODNEMJ-SECBINFHSA-N 0 0 203.241 1.942 10 0 BDAERN Nc1nc(F)nn2c(Br)ccc12 ZINC000114631515 344464110 /nfs/dbraw/zinc/46/41/10/344464110.db2.gz MDLCXCFFNSWYNV-UHFFFAOYSA-N 0 0 231.028 1.213 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NC[C@@H](O)C(C)(C)C ZINC000408321549 344502228 /nfs/dbraw/zinc/50/22/28/344502228.db2.gz UGJBCUUUQLDBAX-HBNTYKKESA-N 0 0 243.347 1.325 10 0 BDAERN COc1cc(N)c(CO)c(Br)c1 ZINC000127604508 344573308 /nfs/dbraw/zinc/57/33/08/344573308.db2.gz JETOOTWXMUJEAD-UHFFFAOYSA-N 0 0 232.077 1.532 10 0 BDAERN N#Cc1cc(N[C@@H]2CCC[C@@H](O)C2)ncn1 ZINC000381622508 344527145 /nfs/dbraw/zinc/52/71/45/344527145.db2.gz DNOBFDMNBXYBLS-PSASIEDQSA-N 0 0 218.260 1.064 10 0 BDAERN CN(C)C(=O)c1cc(F)cnc1Cl ZINC000220553235 344552547 /nfs/dbraw/zinc/55/25/47/344552547.db2.gz HKDTVVXSKUOHEW-UHFFFAOYSA-N 0 0 202.616 1.576 10 0 BDAERN CCOC(=O)Cc1cc(F)nc(OC)c1 ZINC000396096670 344598937 /nfs/dbraw/zinc/59/89/37/344598937.db2.gz NHFQLQPEALIKGX-UHFFFAOYSA-N 0 0 213.208 1.335 10 0 BDAERN CCOC(=O)c1c(N)cc(F)cc1[N+](=O)[O-] ZINC000396058431 344592078 /nfs/dbraw/zinc/59/20/78/344592078.db2.gz OSHYDEGJTBAOKJ-UHFFFAOYSA-N 0 0 228.179 1.493 10 0 BDAERN CCOC(=O)Cc1c(F)cncc1OC ZINC000396095127 344598781 /nfs/dbraw/zinc/59/87/81/344598781.db2.gz KMLNBYQQOGTPPJ-UHFFFAOYSA-N 0 0 213.208 1.335 10 0 BDAERN COC(=O)Cc1cc(C)cc(C)c1[N+](=O)[O-] ZINC000396096278 344598789 /nfs/dbraw/zinc/59/87/89/344598789.db2.gz MOTZJOOSSZMIOI-UHFFFAOYSA-N 0 0 223.228 1.927 10 0 BDAERN N#Cc1cccc(OC(F)(F)F)c1C(N)=O ZINC000396082647 344597701 /nfs/dbraw/zinc/59/77/01/344597701.db2.gz CQKRVLNNPYUVMQ-UHFFFAOYSA-N 0 0 230.145 1.556 10 0 BDAERN N#Cc1cccc(CO)c1OC(F)(F)F ZINC000396088214 344598270 /nfs/dbraw/zinc/59/82/70/344598270.db2.gz SGDPHVRGMRHZHM-UHFFFAOYSA-N 0 0 217.146 1.949 10 0 BDAERN C[C@](O)(Cc1ccncc1)c1ccccn1 ZINC000395985538 344580632 /nfs/dbraw/zinc/58/06/32/344580632.db2.gz SFIIQULZLQHLID-ZDUSSCGKSA-N 0 0 214.268 1.927 10 0 BDAERN COC(=O)Cc1c(C)c([N+](=O)[O-])ccc1F ZINC000396087817 344598513 /nfs/dbraw/zinc/59/85/13/344598513.db2.gz BXLNJQMXYDUGTH-UHFFFAOYSA-N 0 0 227.191 1.758 10 0 BDAERN COC(=O)Cc1cc(C(F)(F)F)cnc1F ZINC000396123658 344609405 /nfs/dbraw/zinc/60/94/05/344609405.db2.gz DTPVGJVWXYAPRB-UHFFFAOYSA-N 0 0 237.152 1.955 10 0 BDAERN COC(=O)Cc1cc(C(F)(F)F)ncc1F ZINC000396127513 344610269 /nfs/dbraw/zinc/61/02/69/344610269.db2.gz PPQWSZILWJNXOL-UHFFFAOYSA-N 0 0 237.152 1.955 10 0 BDAERN CCOC(=O)c1c(C)c(Br)nn1C ZINC000259397539 344610706 /nfs/dbraw/zinc/61/07/06/344610706.db2.gz JLTNNTNWPPSQDM-UHFFFAOYSA-N 0 0 247.092 1.668 10 0 BDAERN CCOC(=O)c1cc(C#N)c(CO)cc1F ZINC000396144985 344618321 /nfs/dbraw/zinc/61/83/21/344618321.db2.gz RMODADMNWRPHFM-UHFFFAOYSA-N 0 0 223.203 1.366 10 0 BDAERN Cc1ccc(F)cc1NC(=O)Cn1cc(N)cn1 ZINC000035058535 178689697 /nfs/dbraw/zinc/68/96/97/178689697.db2.gz RICPWQJXMOVTIZ-UHFFFAOYSA-N 0 0 248.261 1.552 10 0 BDAERN COC(=O)c1cc(C)c(C#N)c(CO)c1 ZINC000396144914 344618403 /nfs/dbraw/zinc/61/84/03/344618403.db2.gz QTUCFWQVRAMPSU-UHFFFAOYSA-N 0 0 205.213 1.146 10 0 BDAERN COC(=O)c1cc(C#N)c(C=O)cc1F ZINC000396143084 344616846 /nfs/dbraw/zinc/61/68/46/344616846.db2.gz LMGJJDDLNJRYRD-UHFFFAOYSA-N 0 0 207.160 1.296 10 0 BDAERN COC(=O)c1cc(C#N)cc(F)c1C=O ZINC000396143361 344617033 /nfs/dbraw/zinc/61/70/33/344617033.db2.gz MHZCTOMGDMBPJE-UHFFFAOYSA-N 0 0 207.160 1.296 10 0 BDAERN COC(=O)c1cc(O)c(C#N)cc1C(F)F ZINC000396143318 344617260 /nfs/dbraw/zinc/61/72/60/344617260.db2.gz MAXQTDVWULTBIF-UHFFFAOYSA-N 0 0 227.166 1.988 10 0 BDAERN COC(=O)c1ccc(C#N)c(C=O)c1C ZINC000396144159 344617334 /nfs/dbraw/zinc/61/73/34/344617334.db2.gz COWHUTQPUKSFGA-UHFFFAOYSA-N 0 0 203.197 1.466 10 0 BDAERN COC(=O)Cc1cc(C)c(F)cc1[N+](=O)[O-] ZINC000396091688 344599547 /nfs/dbraw/zinc/59/95/47/344599547.db2.gz GNBMOZORQKNBRC-UHFFFAOYSA-N 0 0 227.191 1.758 10 0 BDAERN COC(=O)Cc1c(C)cc([N+](=O)[O-])cc1F ZINC000396094014 344600118 /nfs/dbraw/zinc/60/01/18/344600118.db2.gz DKAXHHOTIJNSIU-UHFFFAOYSA-N 0 0 227.191 1.758 10 0 BDAERN COC(=O)Cc1cc(=O)[nH]cc1C(F)(F)F ZINC000396115602 344606539 /nfs/dbraw/zinc/60/65/39/344606539.db2.gz IDPUSOFNXPRKDH-UHFFFAOYSA-N 0 0 235.161 1.522 10 0 BDAERN COC(=O)c1cc(C)c([N+](=O)[O-])c(F)c1 ZINC000396117260 344606947 /nfs/dbraw/zinc/60/69/47/344606947.db2.gz KPSBFSKIJGKCAQ-UHFFFAOYSA-N 0 0 213.164 1.829 10 0 BDAERN Cc1cc(-c2nc(Br)no2)n(C)n1 ZINC000158558911 344676702 /nfs/dbraw/zinc/67/67/02/344676702.db2.gz BRXKASMKVLRXCT-UHFFFAOYSA-N 0 0 243.064 1.541 10 0 BDAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1S(N)(=O)=O ZINC000050350075 344677544 /nfs/dbraw/zinc/67/75/44/344677544.db2.gz FMVCQNIFHQLKRO-KXUCPTDWSA-N 0 0 219.350 1.736 10 0 BDAERN C[C@@H](c1ccccc1Cl)S(N)(=O)=O ZINC000050350180 344677552 /nfs/dbraw/zinc/67/75/52/344677552.db2.gz SMBBWFIKWOJOGN-LURJTMIESA-N 0 0 219.693 1.690 10 0 BDAERN CCOC(=O)c1cc(F)cc(CO)c1C#N ZINC000396145551 344619184 /nfs/dbraw/zinc/61/91/84/344619184.db2.gz TUHPANMYBQUUQI-UHFFFAOYSA-N 0 0 223.203 1.366 10 0 BDAERN CCOC(=O)Cc1c(F)cncc1C#N ZINC000396145579 344619207 /nfs/dbraw/zinc/61/92/07/344619207.db2.gz ABIARAVSWUPIJS-UHFFFAOYSA-N 0 0 208.192 1.198 10 0 BDAERN CCOC(=O)Cc1c(O)ccc(C)c1C#N ZINC000396147164 344620584 /nfs/dbraw/zinc/62/05/84/344620584.db2.gz DZDJQFUOBBQJCD-UHFFFAOYSA-N 0 0 219.240 1.678 10 0 BDAERN COC(=O)Cc1cc(O)c(C#N)cc1F ZINC000396147542 344620948 /nfs/dbraw/zinc/62/09/48/344620948.db2.gz FNLYUICQZSRHPD-UHFFFAOYSA-N 0 0 209.176 1.118 10 0 BDAERN COC(=O)c1cc(F)cc(C#N)c1C=O ZINC000396148462 344622382 /nfs/dbraw/zinc/62/23/82/344622382.db2.gz ZXXFJHVIIAULBY-UHFFFAOYSA-N 0 0 207.160 1.296 10 0 BDAERN COC(=O)c1c(C)ccc([N+](=O)[O-])c1C#N ZINC000396150984 344623726 /nfs/dbraw/zinc/62/37/26/344623726.db2.gz BBRDDKCVTONKHK-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN CCc1cc(C#N)c(C(=O)OC)c(OC)c1 ZINC000396152328 344625151 /nfs/dbraw/zinc/62/51/51/344625151.db2.gz RRAPATLIAMEOMQ-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN COC(=O)c1cc(C#N)c(F)cc1[N+](=O)[O-] ZINC000396154169 344626243 /nfs/dbraw/zinc/62/62/43/344626243.db2.gz UCTPQXTWSUTZSN-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN COC(=O)c1cc(C)cc(OC)c1C#N ZINC000396154642 344626517 /nfs/dbraw/zinc/62/65/17/344626517.db2.gz PCQKWWYWJUSNLY-UHFFFAOYSA-N 0 0 205.213 1.662 10 0 BDAERN COC(=O)Cc1c(Cl)ccc(C=O)c1C#N ZINC000396154935 344626661 /nfs/dbraw/zinc/62/66/61/344626661.db2.gz VDCOIMSKIUATKP-UHFFFAOYSA-N 0 0 237.642 1.740 10 0 BDAERN COC(=O)Cc1cc(C#N)cc(C)c1C=O ZINC000396155131 344626851 /nfs/dbraw/zinc/62/68/51/344626851.db2.gz GHXLWESOENEXQM-UHFFFAOYSA-N 0 0 217.224 1.395 10 0 BDAERN COC(=O)Cc1cc(OC)cc(C)c1C#N ZINC000396155406 344626888 /nfs/dbraw/zinc/62/68/88/344626888.db2.gz QHQLJNDXPRBXHD-UHFFFAOYSA-N 0 0 219.240 1.591 10 0 BDAERN COC(=O)Cc1ccc(F)c(C#N)c1F ZINC000396155913 344627727 /nfs/dbraw/zinc/62/77/27/344627727.db2.gz RERSWRMFSQCMDP-UHFFFAOYSA-N 0 0 211.167 1.552 10 0 BDAERN COC(=O)Cc1cc(O)c(C)cc1C#N ZINC000396157078 344628691 /nfs/dbraw/zinc/62/86/91/344628691.db2.gz SWHCYFWGYBMQFU-UHFFFAOYSA-N 0 0 205.213 1.288 10 0 BDAERN COC(=O)Cc1cc(C=O)c(C#N)cc1Cl ZINC000396157855 344629087 /nfs/dbraw/zinc/62/90/87/344629087.db2.gz ZNRCHBHQQYZJDM-UHFFFAOYSA-N 0 0 237.642 1.740 10 0 BDAERN COC(=O)c1c(C#N)cc(F)cc1OC ZINC000396158046 344629238 /nfs/dbraw/zinc/62/92/38/344629238.db2.gz GIVINTWGITXLOZ-UHFFFAOYSA-N 0 0 209.176 1.493 10 0 BDAERN CCc1ccc(OC)c(C#N)c1C(=O)OC ZINC000396157983 344629400 /nfs/dbraw/zinc/62/94/00/344629400.db2.gz ZXDKXTXRFUKQOM-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN COC(=O)c1cc(C#N)c(OC)cc1F ZINC000396168923 344630580 /nfs/dbraw/zinc/63/05/80/344630580.db2.gz SPHLQENVEVXSHH-UHFFFAOYSA-N 0 0 209.176 1.493 10 0 BDAERN CO[C@H]1CCC[C@@H]1NC(=O)n1ccnc1 ZINC000050376211 344678857 /nfs/dbraw/zinc/67/88/57/344678857.db2.gz ACZUJJKMQZWHPQ-IUCAKERBSA-N 0 0 209.249 1.008 10 0 BDAERN CCOC(=O)c1cc(OC)c(F)cc1C#N ZINC000396159623 344632946 /nfs/dbraw/zinc/63/29/46/344632946.db2.gz XACMTPNWKKGXKL-UHFFFAOYSA-N 0 0 223.203 1.883 10 0 BDAERN CCc1ccc(C=O)c(C#N)c1C(=O)OC ZINC000396159951 344633163 /nfs/dbraw/zinc/63/31/63/344633163.db2.gz NAJWGQVBOPUMGY-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN COC(=O)Cc1ccc(C#N)c(CO)c1C ZINC000396161282 344633792 /nfs/dbraw/zinc/63/37/92/344633792.db2.gz ZJAYDWFBVGUGDH-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN CCc1cc(C(=O)OC)cc(C#N)c1C=O ZINC000396162619 344634572 /nfs/dbraw/zinc/63/45/72/344634572.db2.gz QJERJBYOHAFXLU-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCc1ccc(C#N)c(C(=O)OC)c1CO ZINC000396163037 344634656 /nfs/dbraw/zinc/63/46/56/344634656.db2.gz MBNAXTILBYNASM-UHFFFAOYSA-N 0 0 219.240 1.400 10 0 BDAERN CCc1cc(C#N)c(C(=O)OC)cc1CO ZINC000396162544 344634795 /nfs/dbraw/zinc/63/47/95/344634795.db2.gz QBISKRQVKSIWQZ-UHFFFAOYSA-N 0 0 219.240 1.400 10 0 BDAERN CCc1c(C#N)ccc(CO)c1C(=O)OC ZINC000396163170 344634984 /nfs/dbraw/zinc/63/49/84/344634984.db2.gz RDPYAWMFGJOBHH-UHFFFAOYSA-N 0 0 219.240 1.400 10 0 BDAERN COC(=O)Cc1cc(C)c(C#N)c(F)c1 ZINC000396164053 344635558 /nfs/dbraw/zinc/63/55/58/344635558.db2.gz QRJDPVUIHLIINB-UHFFFAOYSA-N 0 0 207.204 1.721 10 0 BDAERN COC(=O)Cc1c(C)cc(C#N)cc1C=O ZINC000396167711 344636705 /nfs/dbraw/zinc/63/67/05/344636705.db2.gz YCDGBRDVCFGKNM-UHFFFAOYSA-N 0 0 217.224 1.395 10 0 BDAERN COC(=O)c1ccc(C#N)c([N+](=O)[O-])c1Cl ZINC000396167964 344636823 /nfs/dbraw/zinc/63/68/23/344636823.db2.gz WQUMFDRKVJRPTB-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN C[C@H](O)c1nc(Br)cs1 ZINC000127754127 344643477 /nfs/dbraw/zinc/64/34/77/344643477.db2.gz IGNLIXUAGLRDHT-VKHMYHEASA-N 0 0 208.080 1.959 10 0 BDAERN O=C(CN1CCSCC1)c1ccccc1 ZINC000050133074 344646827 /nfs/dbraw/zinc/64/68/27/344646827.db2.gz BFUDEKZZKPRAPK-UHFFFAOYSA-N 0 0 221.325 1.918 10 0 BDAERN O[C@@H](Cc1ccccn1)C(F)(F)Cl ZINC000158714646 344731808 /nfs/dbraw/zinc/73/18/08/344731808.db2.gz ZYRJYTIQVJNYOO-ZETCQYMHSA-N 0 0 207.607 1.817 10 0 BDAERN Cc1cc2c(cc1Cl)[nH]c(=O)oc2=O ZINC000128086699 344735076 /nfs/dbraw/zinc/73/50/76/344735076.db2.gz MIPHVIPWBBWEHT-UHFFFAOYSA-N 0 0 211.604 1.443 10 0 BDAERN Cc1ccc(N(F)S(C)(=O)=O)cc1 ZINC000095936355 178701749 /nfs/dbraw/zinc/70/17/49/178701749.db2.gz ANDFCXIPUGNQDO-UHFFFAOYSA-N 0 0 203.238 1.646 10 0 BDAERN Cc1ccc(N(CC(N)=O)CC(C)C)c(N)c1 ZINC000042691403 178701795 /nfs/dbraw/zinc/70/17/95/178701795.db2.gz LSDSVURKEFNFJK-UHFFFAOYSA-N 0 0 235.331 1.525 10 0 BDAERN CC(C)Sc1c(N)cccc1C(N)=O ZINC000158750063 344739261 /nfs/dbraw/zinc/73/92/61/344739261.db2.gz LBDTVFLFRGCWKT-UHFFFAOYSA-N 0 0 210.302 1.868 10 0 BDAERN C[C@H](C1=CC(=O)NC1=O)c1ccccc1 ZINC000117137163 344740455 /nfs/dbraw/zinc/74/04/55/344740455.db2.gz QSBJAVDICOKSIV-QMMMGPOBSA-N 0 0 201.225 1.373 10 0 BDAERN Nc1cnc(-n2cc(Cl)cn2)s1 ZINC000226754264 344683833 /nfs/dbraw/zinc/68/38/33/344683833.db2.gz ACEBUKAYFNEPLG-UHFFFAOYSA-N 0 0 200.654 1.564 10 0 BDAERN Clc1noc(C[C@H]2CCCCO2)n1 ZINC000158593424 344689677 /nfs/dbraw/zinc/68/96/77/344689677.db2.gz YLAXRERDHIWZAX-ZCFIWIBFSA-N 0 0 202.641 1.835 10 0 BDAERN Nc1cnccc1[S@@](=O)CC(F)(F)F ZINC000050478614 344696107 /nfs/dbraw/zinc/69/61/07/344696107.db2.gz PIUVEJAVVSUWBT-CQSZACIVSA-N 0 0 224.207 1.334 10 0 BDAERN C[C@@H]1CN(c2ccnc(F)c2)[C@@H](C)CO1 ZINC000227640684 344699935 /nfs/dbraw/zinc/69/99/35/344699935.db2.gz WYESWIXEBPSSHJ-DTWKUNHWSA-N 0 0 210.252 1.834 10 0 BDAERN O=C([O-])[C@@H]1CC[C@H](c2ccc(F)cn2)[NH2+]1 ZINC000238624747 344705145 /nfs/dbraw/zinc/70/51/45/344705145.db2.gz JKHCCZKICHVQPM-BDAKNGLRSA-N 0 0 210.208 1.098 10 0 BDAERN C[C@@H](C(N)=S)n1ncc2ccccc21 ZINC000050525986 344706390 /nfs/dbraw/zinc/70/63/90/344706390.db2.gz DATMQTNAEKEQOS-ZETCQYMHSA-N 0 0 205.286 1.883 10 0 BDAERN CC[C@H]1CN(c2ccc(C=O)o2)CCO1 ZINC000050544155 344707754 /nfs/dbraw/zinc/70/77/54/344707754.db2.gz VGGJWXBNEYSBPH-VIFPVBQESA-N 0 0 209.245 1.707 10 0 BDAERN Cc1ccc(N)cc1C(=O)Nc1cc[nH]n1 ZINC000042413734 178706326 /nfs/dbraw/zinc/70/63/26/178706326.db2.gz KESRHWXDRHCOSG-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN CC(C)CNC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000075580161 344779811 /nfs/dbraw/zinc/77/98/11/344779811.db2.gz WAKQFSLALMBKAT-NXEZZACHSA-N 0 0 214.309 1.509 10 0 BDAERN Cc1cnn(CCCNc2nnc(C)s2)c1 ZINC000077214556 344818377 /nfs/dbraw/zinc/81/83/77/344818377.db2.gz PVXWGRDROWHEPH-UHFFFAOYSA-N 0 0 237.332 1.854 10 0 BDAERN Cc1nc2ncnn2c(N[C@@H]2C[C@@H]2C)c1C ZINC000077216630 344818485 /nfs/dbraw/zinc/81/84/85/344818485.db2.gz MIKOADQHVMWJHG-IMTBSYHQSA-N 0 0 217.276 1.561 10 0 BDAERN CS[C@@H]1CC[C@H](Nc2n[nH]c(N)n2)C1 ZINC000235182724 344838499 /nfs/dbraw/zinc/83/84/99/344838499.db2.gz GQSDKEAEUFJDAY-NTSWFWBYSA-N 0 0 213.310 1.083 10 0 BDAERN C[C@@H](NC(=O)c1ccc(Cl)o1)C(N)=S ZINC000235181735 344838793 /nfs/dbraw/zinc/83/87/93/344838793.db2.gz KWFYKTIINAAPET-SCSAIBSYSA-N 0 0 232.692 1.337 10 0 BDAERN Nc1cc(F)ccc1C(=O)c1cc[nH]c1 ZINC000166273892 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BDAERN N[C@@H](Cc1ccncc1Cl)C(F)F ZINC000236291236 346222776 /nfs/dbraw/zinc/22/27/76/346222776.db2.gz MBPXWDWSBKRFOF-ZETCQYMHSA-N 0 0 206.623 1.870 10 0 BDAERN Cc1cccc(C(=O)N2CC[C@@H](CCO)C2)c1O ZINC000127492074 179011876 /nfs/dbraw/zinc/01/18/76/179011876.db2.gz ZJTVLJXASIYWIQ-NSHDSACASA-N 0 0 249.310 1.545 10 0 BDAERN CCOC(=O)c1c(OC)ccc(N)c1OC ZINC000062350314 346242859 /nfs/dbraw/zinc/24/28/59/346242859.db2.gz BNJAMYAJHVFZSB-UHFFFAOYSA-N 0 0 225.244 1.463 10 0 BDAERN O[C@@H]1CCC[C@H]1SC[C@@H]1CCCO1 ZINC000236522598 346245845 /nfs/dbraw/zinc/24/58/45/346245845.db2.gz IRKWUVJYMHFTPU-IVZWLZJFSA-N 0 0 202.319 1.812 10 0 BDAERN O[C@@H](CNc1ccnc(Cl)c1)C(F)F ZINC000236521806 346246174 /nfs/dbraw/zinc/24/61/74/346246174.db2.gz CPXQRRHQZGBJJP-LURJTMIESA-N 0 0 222.622 1.773 10 0 BDAERN O[C@@H]1CSC[C@H]1Cc1cncc(F)c1 ZINC000236553629 346250033 /nfs/dbraw/zinc/25/00/33/346250033.db2.gz RNZYRFFYSRLYFP-PSASIEDQSA-N 0 0 213.277 1.487 10 0 BDAERN CNS(=O)(=O)C1CC(c2ccccc2)C1 ZINC000669376027 537959451 /nfs/dbraw/zinc/95/94/51/537959451.db2.gz CGTNJIHCQCEATC-UHFFFAOYSA-N 0 0 225.313 1.482 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccsc1 ZINC000669376150 537959774 /nfs/dbraw/zinc/95/97/74/537959774.db2.gz HJPRAFOVIRQEKN-LURJTMIESA-N 0 0 205.304 1.358 10 0 BDAERN COc1nccnc1C(=O)c1ccsc1 ZINC000167479615 346251907 /nfs/dbraw/zinc/25/19/07/346251907.db2.gz GVZMCKXGTJWVED-UHFFFAOYSA-N 0 0 220.253 1.778 10 0 BDAERN Cc1cccc(C(=O)NC2CCC(O)CC2)c1N ZINC000022162376 179014511 /nfs/dbraw/zinc/01/45/11/179014511.db2.gz IDNOAQIADRAGRP-UHFFFAOYSA-N 0 0 248.326 1.611 10 0 BDAERN Cc1cccc(C(=O)OC2COC2)c1N ZINC000039087032 179025781 /nfs/dbraw/zinc/02/57/81/179025781.db2.gz XQRWAQOSHXIXSC-UHFFFAOYSA-N 0 0 207.229 1.133 10 0 BDAERN CCOc1ccc(-n2cnnc2C=O)cc1 ZINC000669376784 537962519 /nfs/dbraw/zinc/96/25/19/537962519.db2.gz QLZNDKIGWYDVHZ-UHFFFAOYSA-N 0 0 217.228 1.479 10 0 BDAERN O=Cc1ccc(OCCCN2CCCC2=O)cc1 ZINC000167642943 346295023 /nfs/dbraw/zinc/29/50/23/346295023.db2.gz RAUHRHALAXMEPN-UHFFFAOYSA-N 0 0 247.294 1.890 10 0 BDAERN CC(C)C(=O)CCCN1CCN(C)CC1 ZINC000205801960 537965783 /nfs/dbraw/zinc/96/57/83/537965783.db2.gz QPYZFAZZCFCJFP-UHFFFAOYSA-N 0 0 212.337 1.239 10 0 BDAERN Cc1cccc(C2CC(=O)NC(=O)C2)c1 ZINC000057491533 179051752 /nfs/dbraw/zinc/05/17/52/179051752.db2.gz OMDKFXJTRFRBAQ-UHFFFAOYSA-N 0 0 203.241 1.515 10 0 BDAERN CSC[C@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000155569814 346349824 /nfs/dbraw/zinc/34/98/24/346349824.db2.gz MLRLFPKLCUCARC-DJLDLDEBSA-N 0 0 217.334 1.422 10 0 BDAERN COC(=O)c1cnc([C@H]2CC23CC3)[nH]c1=O ZINC000669378309 537969665 /nfs/dbraw/zinc/96/96/65/537969665.db2.gz DSMGYNFJECTXFC-SSDOTTSWSA-N 0 0 220.228 1.236 10 0 BDAERN OCC[C@@H]1CCN(Cc2nnsc2Cl)C1 ZINC000161576250 346337429 /nfs/dbraw/zinc/33/74/29/346337429.db2.gz VXJAECYEAYFNPW-ZETCQYMHSA-N 0 0 247.751 1.396 10 0 BDAERN Cc1nc(CN2CC[C@H](CCO)C2)cs1 ZINC000161606668 346341295 /nfs/dbraw/zinc/34/12/95/346341295.db2.gz MMVVQSARHBVDRU-SNVBAGLBSA-N 0 0 226.345 1.656 10 0 BDAERN COCC1CCN(c2ncc(N)cc2C)CC1 ZINC000070080644 349965561 /nfs/dbraw/zinc/96/55/61/349965561.db2.gz USVLSICZPMOASO-UHFFFAOYSA-N 0 0 235.331 1.835 10 0 BDAERN CC[C@H](C)[C@H](C)n1c(=O)cc(Cl)[nH]c1=O ZINC000160844389 346466702 /nfs/dbraw/zinc/46/67/02/346466702.db2.gz ZDUZXOPLOCZAFM-BQBZGAKWSA-N 0 0 230.695 1.797 10 0 BDAERN Cc1nc[nH]c1CNCc1cccc(C)n1 ZINC000054797481 179093830 /nfs/dbraw/zinc/09/38/30/179093830.db2.gz IXQPYEGIYPCGOQ-UHFFFAOYSA-N 0 0 216.288 1.711 10 0 BDAERN CS(=O)(=O)[C@H]1CCC[C@@]1(O)C1CCC1 ZINC000161243320 346481850 /nfs/dbraw/zinc/48/18/50/346481850.db2.gz YYSQDKFLSMCGKM-VHSXEESVSA-N 0 0 218.318 1.115 10 0 BDAERN CC(C)[C@H](O)Cc1cn2ccsc2n1 ZINC000148937042 346496162 /nfs/dbraw/zinc/49/61/62/346496162.db2.gz NPCAKOXHKJOJGF-SECBINFHSA-N 0 0 210.302 1.955 10 0 BDAERN Cc1cccc(C[C@@H]2CC(=O)NC2=O)c1 ZINC000033648600 179104745 /nfs/dbraw/zinc/10/47/45/179104745.db2.gz VMMYQHHWRUTQKL-SNVBAGLBSA-N 0 0 203.241 1.200 10 0 BDAERN Cc1cccc(N)c1NC(=O)CN(C)C ZINC000037272767 179119228 /nfs/dbraw/zinc/11/92/28/179119228.db2.gz OVQQKQWSGOTKHJ-UHFFFAOYSA-N 0 0 207.277 1.077 10 0 BDAERN Cc1cccc(N)c1C(=O)Nc1cc[nH]n1 ZINC000042413697 179119198 /nfs/dbraw/zinc/11/91/98/179119198.db2.gz OWGYGLNVPLVSDD-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)N(C)C1CC1 ZINC000035347151 179120342 /nfs/dbraw/zinc/12/03/42/179120342.db2.gz KTRVFQMXUGABLN-UHFFFAOYSA-N 0 0 240.328 1.360 10 0 BDAERN Cc1ccc([C@@H](N)c2cnns2)s1 ZINC000163940303 346583914 /nfs/dbraw/zinc/58/39/14/346583914.db2.gz VOOYJBJVKIVQFO-MRVPVSSYSA-N 0 0 211.315 1.956 10 0 BDAERN CC(=O)c1nn2c(nnc2C(C)(C)C)s1 ZINC000163970910 346585116 /nfs/dbraw/zinc/58/51/16/346585116.db2.gz JULGWULNZAXJNR-UHFFFAOYSA-N 0 0 224.289 1.686 10 0 BDAERN CC[C@@H](Nc1ncccn1)c1nnc(C)[nH]1 ZINC000301622509 346589029 /nfs/dbraw/zinc/58/90/29/346589029.db2.gz DVOUOZFFFMIQJL-MRVPVSSYSA-N 0 0 218.264 1.466 10 0 BDAERN CCCCCNC(=O)CN1[C@H](C)COC[C@H]1C ZINC000077657651 535051629 /nfs/dbraw/zinc/05/16/29/535051629.db2.gz STEMKCGIFGLLLI-VXGBXAGGSA-N 0 0 242.363 1.402 10 0 BDAERN CCc1cnc([C@@H]2CCS(=O)(=O)C2)s1 ZINC000164760701 346623374 /nfs/dbraw/zinc/62/33/74/346623374.db2.gz YDSCEHWHYYXCLO-SSDOTTSWSA-N 0 0 231.342 1.608 10 0 BDAERN COC(=O)[C@@H](O)c1cc(F)ccc1Cl ZINC000164362892 346602552 /nfs/dbraw/zinc/60/25/52/346602552.db2.gz QBTQDWVNDLXFTO-QMMMGPOBSA-N 0 0 218.611 1.686 10 0 BDAERN Cc1cccc(NC(=O)CC(N)=S)n1 ZINC000026513852 179126200 /nfs/dbraw/zinc/12/62/00/179126200.db2.gz JWJBBXOMQRMDKZ-UHFFFAOYSA-N 0 0 209.274 1.005 10 0 BDAERN Cc1cccc(N)c1C(=O)N1C[C@H](C)OC[C@@H]1C ZINC000035782314 179119680 /nfs/dbraw/zinc/11/96/80/179119680.db2.gz SDWQGEHSXFJKQI-QWRGUYRKSA-N 0 0 248.326 1.827 10 0 BDAERN Nc1cc(Cc2ccc(F)cc2)cnc1CO ZINC000585672728 346652366 /nfs/dbraw/zinc/65/23/66/346652366.db2.gz UPISNPVCTQNKKY-UHFFFAOYSA-N 0 0 232.258 1.886 10 0 BDAERN CC(C)C(=O)Nc1cnn2c1NCCC2 ZINC000669379962 537984765 /nfs/dbraw/zinc/98/47/65/537984765.db2.gz NKTGDTOICMPPOL-UHFFFAOYSA-N 0 0 208.265 1.293 10 0 BDAERN Cc1ccc([C@@H](O)C(N)=O)cc1Br ZINC000164808987 346626890 /nfs/dbraw/zinc/62/68/90/346626890.db2.gz WPTYBTIUYCCZQR-MRVPVSSYSA-N 0 0 244.088 1.276 10 0 BDAERN CC[C@H](C)[C@@H]1N(C(C)=O)C[C@]12C[C@H]1O[C@H]1C2 ZINC000669380043 537984953 /nfs/dbraw/zinc/98/49/53/537984953.db2.gz GTCLRQDMODBBIP-UPXOXWNWSA-N 0 0 223.316 1.811 10 0 BDAERN C[C@H]1C[C@H]1Nc1cn[nH]c(=O)c1Br ZINC000165109589 346641913 /nfs/dbraw/zinc/64/19/13/346641913.db2.gz JMSRIVBNWMFLPU-CRCLSJGQSA-N 0 0 244.092 1.353 10 0 BDAERN Cc1cccc(NC(=O)[C@H]2CC(=O)N[C@@H](C)C2)n1 ZINC000408159378 179140212 /nfs/dbraw/zinc/14/02/12/179140212.db2.gz FXWNQTCYHVTEKA-VHSXEESVSA-N 0 0 247.298 1.243 10 0 BDAERN Cc1cccc(N[C@H](C)C(=O)N(C)C)n1 ZINC000042572012 179156660 /nfs/dbraw/zinc/15/66/60/179156660.db2.gz DBCRPFZMTMVZOZ-SECBINFHSA-N 0 0 207.277 1.279 10 0 BDAERN Cc1cccc(N[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000281564929 179157443 /nfs/dbraw/zinc/15/74/43/179157443.db2.gz DKUNSOXQMLYQQR-UWVGGRQHSA-N 0 0 219.288 1.469 10 0 BDAERN CSCCNC(=O)[C@@H]1CCC[C@@H]1C ZINC000308250861 346777931 /nfs/dbraw/zinc/77/79/31/346777931.db2.gz BNQJIWDJSOVNPX-DTWKUNHWSA-N 0 0 201.335 1.902 10 0 BDAERN O=C1CCN(CC(F)(F)C(F)F)C(=O)C1 ZINC000230689416 346755216 /nfs/dbraw/zinc/75/52/16/346755216.db2.gz QGOSWHZXMKYFRI-UHFFFAOYSA-N 0 0 227.157 1.078 10 0 BDAERN Cc1cccc(OCC(=O)NC[C@@H](C)O)c1C ZINC000035108242 179162831 /nfs/dbraw/zinc/16/28/31/179162831.db2.gz UMEHEDQHYYEJEY-SNVBAGLBSA-N 0 0 237.299 1.179 10 0 BDAERN OC[C@@H]1C[C@H]1[NH2+]Cc1cc(F)c(F)c(F)c1 ZINC000378670708 346801304 /nfs/dbraw/zinc/80/13/04/346801304.db2.gz JVHLTWUVEPTFBO-OIBJUYFYSA-N 0 0 231.217 1.574 10 0 BDAERN Cc1cccc(OCC[NH2+]C[C@H](C)C(=O)[O-])c1 ZINC000042896613 179168606 /nfs/dbraw/zinc/16/86/06/179168606.db2.gz UCYOSYWYMMSZMQ-NSHDSACASA-N 0 0 237.299 1.684 10 0 BDAERN Cc1cccc(OCCc2nnc(CN)o2)c1 ZINC000011585720 179169042 /nfs/dbraw/zinc/16/90/42/179169042.db2.gz GFMCTDGYFYUCHU-UHFFFAOYSA-N 0 0 233.271 1.458 10 0 BDAERN Cc1cccc(O[C@@H]2CCS(=O)(=O)C2)c1N ZINC000038084380 179174932 /nfs/dbraw/zinc/17/49/32/179174932.db2.gz SJTVNPRKYXOLCG-SECBINFHSA-N 0 0 241.312 1.143 10 0 BDAERN [NH3+][C@H](C[N-]C(=O)C(F)(F)F)c1ccccc1 ZINC000062837670 347171307 /nfs/dbraw/zinc/17/13/07/347171307.db2.gz MMFWKPQXDCAPMO-MRVPVSSYSA-N 0 0 232.205 1.365 10 0 BDAERN CC(C)[C@H](C)NC(=O)NC[C@H](N)C(F)(F)F ZINC000669380320 537987500 /nfs/dbraw/zinc/98/75/00/537987500.db2.gz LGURMGOFLDVKAV-BQBZGAKWSA-N 0 0 241.257 1.220 10 0 BDAERN CC(C)c1cc(O)ccc1N(CCO)CCO ZINC000039187481 347183548 /nfs/dbraw/zinc/18/35/48/347183548.db2.gz XFAMRRKTZKGOEL-UHFFFAOYSA-N 0 0 239.315 1.307 10 0 BDAERN CCOC(=O)c1cccn2c(=O)cc(C)nc12 ZINC000039209239 347185219 /nfs/dbraw/zinc/18/52/19/347185219.db2.gz ODTPVRKUCDHXRM-UHFFFAOYSA-N 0 0 232.239 1.180 10 0 BDAERN C[C@H]1C[C@H](O)CN(C(=O)c2ccc(CO)cc2)C1 ZINC000401598198 347248203 /nfs/dbraw/zinc/24/82/03/347248203.db2.gz XMXCTCLMIHRSQM-GWCFXTLKSA-N 0 0 249.310 1.022 10 0 BDAERN CCCC[C@@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000300928422 347281474 /nfs/dbraw/zinc/28/14/74/347281474.db2.gz MELQBWGKKPFQFZ-GHMZBOCLSA-N 0 0 229.320 1.032 10 0 BDAERN Cc1cccc2c([C@@H]([NH3+])CC(=O)[O-])c[nH]c21 ZINC000044220221 179212307 /nfs/dbraw/zinc/21/23/07/179212307.db2.gz WDMQUSGMZHZSLA-JTQLQIEISA-N 0 0 218.256 1.951 10 0 BDAERN CC1(C)CNc2cc(N3CCOCC3)cnc21 ZINC000118091373 347362619 /nfs/dbraw/zinc/36/26/19/347362619.db2.gz GSMHRGVXQONGSC-UHFFFAOYSA-N 0 0 233.315 1.621 10 0 BDAERN O=C([O-])[C@@H]1CCCC[N@@H+]1[C@H]1CCSC1 ZINC000250806978 362822024 /nfs/dbraw/zinc/82/20/24/362822024.db2.gz CRMRUALRTOECKX-IUCAKERBSA-N 0 0 215.318 1.431 10 0 BDAERN C[C@H](O[C@@H]1COCC[C@H]1O)C(F)(F)F ZINC000251067149 362835621 /nfs/dbraw/zinc/83/56/21/362835621.db2.gz RKTTUSCEXATPIZ-RRKCRQDMSA-N 0 0 214.183 1.104 10 0 BDAERN Cc1ccccc1C(=O)N(C)CC(N)=S ZINC000041240822 179245459 /nfs/dbraw/zinc/24/54/59/179245459.db2.gz QLNRGQDAZXEHIT-UHFFFAOYSA-N 0 0 222.313 1.353 10 0 BDAERN CC[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000110352981 347467670 /nfs/dbraw/zinc/46/76/70/347467670.db2.gz RVWAHWZXDXSJAN-MXWKQRLJSA-N 0 0 238.331 1.208 10 0 BDAERN Cc1ccccc1C(=O)CN1CCC[C@@H]1CO ZINC000050150184 179245747 /nfs/dbraw/zinc/24/57/47/179245747.db2.gz BSNJYSUPSOMOGU-GFCCVEGCSA-N 0 0 233.311 1.634 10 0 BDAERN Cc1cc2nc(C(F)F)nn2c(O)c1C ZINC000725243185 537990737 /nfs/dbraw/zinc/99/07/37/537990737.db2.gz OBSSCFBUQNUALG-UHFFFAOYSA-N 0 0 213.187 1.989 10 0 BDAERN CCCC(=O)c1cnn(-c2cnc(N)cn2)c1C ZINC000098179465 168573034 /nfs/dbraw/zinc/57/30/34/168573034.db2.gz IICJTEWPHMZXLH-UHFFFAOYSA-N 0 0 245.286 1.536 10 0 BDAERN CC(C)N1CCOC[C@H]1c1cccnc1 ZINC000149904458 347553353 /nfs/dbraw/zinc/55/33/53/347553353.db2.gz BQWOOEVBEWVMBX-LBPRGKRZSA-N 0 0 206.289 1.863 10 0 BDAERN C[C@@](O)(c1ccc(F)cn1)C(F)(F)F ZINC000150081299 347602472 /nfs/dbraw/zinc/60/24/72/347602472.db2.gz IKPJTMPZLONVBS-SSDOTTSWSA-N 0 0 209.142 1.991 10 0 BDAERN CCc1nc2cc(C3CC3)cc(O)n2n1 ZINC000725243316 537991212 /nfs/dbraw/zinc/99/12/12/537991212.db2.gz WUPDICVIARPGFO-UHFFFAOYSA-N 0 0 203.245 1.875 10 0 BDAERN Cc1cccc(-c2ccc(NN)[nH+]n2)c1 ZINC000039274805 347580597 /nfs/dbraw/zinc/58/05/97/347580597.db2.gz SXEHDZRATFJONR-UHFFFAOYSA-N 0 0 200.245 1.738 10 0 BDAERN CC1(C)CCC[C@@H](N2CCC(=O)C2=O)C1 ZINC000150034186 347590773 /nfs/dbraw/zinc/59/07/73/347590773.db2.gz VUXLMHXMZYHIAK-SECBINFHSA-N 0 0 209.289 1.757 10 0 BDAERN Nc1nc(N2CCCC2)nn1Cc1ccccc1 ZINC000150073290 347599618 /nfs/dbraw/zinc/59/96/18/347599618.db2.gz VJRPFQWZTKBGHW-UHFFFAOYSA-N 0 0 243.314 1.509 10 0 BDAERN Cc1ccccc1Cc1c(C)nc(NN)[nH]c1=O ZINC000072417228 179293705 /nfs/dbraw/zinc/29/37/05/179293705.db2.gz WOXNKGQAQXBKFN-UHFFFAOYSA-N 0 0 244.298 1.263 10 0 BDAERN Cc1[nH]nc(C(=O)N(C)c2ccccc2C)c1N ZINC000050306689 179295110 /nfs/dbraw/zinc/29/51/10/179295110.db2.gz YCTWMTBOMWDUTN-UHFFFAOYSA-N 0 0 244.298 1.885 10 0 BDAERN Cc1ccccc1NCCSc1nnnn1C ZINC000053613152 179305205 /nfs/dbraw/zinc/30/52/05/179305205.db2.gz BGAGNLRPEOHSSM-UHFFFAOYSA-N 0 0 249.343 1.723 10 0 BDAERN Cc1ccccc1N[C@@H](C(N)=O)[C@H]1CCOC1 ZINC000037942095 179305897 /nfs/dbraw/zinc/30/58/97/179305897.db2.gz AZNFPFODZVXUSI-CMPLNLGQSA-N 0 0 234.299 1.297 10 0 BDAERN CCC[NH+]1CCC(C(=O)[O-])(C(=O)OCC)CC1 ZINC000725243650 537994304 /nfs/dbraw/zinc/99/43/04/537994304.db2.gz ARAHOGPHFRUCQG-UHFFFAOYSA-N 0 0 243.303 1.126 10 0 BDAERN CCc1ncn(C)c(=O)c1Br ZINC000725243429 537994322 /nfs/dbraw/zinc/99/43/22/537994322.db2.gz FQABCSGAUHCRDW-UHFFFAOYSA-N 0 0 217.066 1.105 10 0 BDAERN CC[C@H](O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253030942 347887470 /nfs/dbraw/zinc/88/74/70/347887470.db2.gz RMJYWIVTIBRCIT-VLEAKVRGSA-N 0 0 211.305 1.310 10 0 BDAERN NS(=O)(=O)C[C@@H]1C[C@H]2CCCC[C@@H]12 ZINC000669381579 537995448 /nfs/dbraw/zinc/99/54/48/537995448.db2.gz OLAORWCCKDCJOE-HRDYMLBCSA-N 0 0 203.307 1.101 10 0 BDAERN Fc1cccc(CC2N=NC(=S)N2)c1 ZINC000036965059 347990510 /nfs/dbraw/zinc/99/05/10/347990510.db2.gz ZMZJQYFZVXKYHZ-UHFFFAOYSA-N 0 0 209.249 1.823 10 0 BDAERN NS(=O)(=O)C[C@@H]1C[C@@H]2CCCC[C@@H]12 ZINC000669381581 537996516 /nfs/dbraw/zinc/99/65/16/537996516.db2.gz OLAORWCCKDCJOE-XHNCKOQMSA-N 0 0 203.307 1.101 10 0 BDAERN Cc1ccccc1[C@H](C)NCc1nc(=O)[nH][nH]1 ZINC000271619765 179338387 /nfs/dbraw/zinc/33/83/87/179338387.db2.gz DPNPZNJNTPUGFV-VIFPVBQESA-N 0 0 232.287 1.257 10 0 BDAERN NS(=O)(=O)C[C@@H]1C[C@H]2CCCC[C@H]12 ZINC000669381580 537996294 /nfs/dbraw/zinc/99/62/94/537996294.db2.gz OLAORWCCKDCJOE-VGMNWLOBSA-N 0 0 203.307 1.101 10 0 BDAERN CC(C)(C)OC(=O)N(C[C@@H](O)CO)C(C)(C)C ZINC000669381865 537996953 /nfs/dbraw/zinc/99/69/53/537996953.db2.gz YMIXRDGTLIJGHX-SECBINFHSA-N 0 0 247.335 1.375 10 0 BDAERN O=S1(=O)CCN(C2CCC2)CCC12CCC2 ZINC000334648814 133723573 /nfs/dbraw/zinc/72/35/73/133723573.db2.gz ZPEMPYGUCZJSKA-UHFFFAOYSA-N 0 0 243.372 1.582 10 0 BDAERN Cc1cc(C)c(O)c(N2CCOCC2=O)c1 ZINC000725244202 537996719 /nfs/dbraw/zinc/99/67/19/537996719.db2.gz JSOXPIRVIUBRPY-UHFFFAOYSA-N 0 0 221.256 1.372 10 0 BDAERN Nc1cccnc1SCc1ncno1 ZINC000037190572 348060340 /nfs/dbraw/zinc/06/03/40/348060340.db2.gz BMOGWPPSAKYABN-UHFFFAOYSA-N 0 0 208.246 1.339 10 0 BDAERN Cc1cccnc1-c1nc(CNC(C)C)no1 ZINC000051861266 179357415 /nfs/dbraw/zinc/35/74/15/179357415.db2.gz LQRSSPHUYFDLMC-UHFFFAOYSA-N 0 0 232.287 1.938 10 0 BDAERN [NH3+]Cc1ccc2[nH]c(=O)c(CC(=O)[O-])cc2c1 ZINC000725244870 537997610 /nfs/dbraw/zinc/99/76/10/537997610.db2.gz APPMDHVVQRDXHI-UHFFFAOYSA-N 0 0 232.239 1.026 10 0 BDAERN COc1cccc([C@@H]2SCCNC2=O)c1 ZINC000197284316 348183348 /nfs/dbraw/zinc/18/33/48/348183348.db2.gz FBRXKRNWZBZCIC-JTQLQIEISA-N 0 0 223.297 1.599 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@@]12CO[C@H](C1CC1)C2 ZINC000669382463 537999339 /nfs/dbraw/zinc/99/93/39/537999339.db2.gz BCUILCSOHQZSAI-HGNGGELXSA-N 0 0 232.663 1.062 10 0 BDAERN C[C@@H](CNc1ccc(Cl)cc1)C(N)=O ZINC000037227299 348273878 /nfs/dbraw/zinc/27/38/78/348273878.db2.gz VOHQVUKHGHNONW-ZETCQYMHSA-N 0 0 212.680 1.873 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]1(C)[C@@H]1CCCCO1 ZINC000669382403 538000700 /nfs/dbraw/zinc/00/07/00/538000700.db2.gz HFAWZYYOWYERGK-SFGNSQDASA-N 0 0 234.679 1.453 10 0 BDAERN Cc1cccnc1[C@@H](N)c1cncnc1 ZINC000052887406 179396841 /nfs/dbraw/zinc/39/68/41/179396841.db2.gz YBUCOWJRYMUEJY-JTQLQIEISA-N 0 0 200.245 1.228 10 0 BDAERN Cc1ccn(-c2cccc(F)c2C(N)=S)n1 ZINC000086477131 179399194 /nfs/dbraw/zinc/39/91/94/179399194.db2.gz DTAVXCDXRVOKCI-UHFFFAOYSA-N 0 0 235.287 1.954 10 0 BDAERN Cc1ccn(-c2ccc(Br)nn2)n1 ZINC000044117879 179399645 /nfs/dbraw/zinc/39/96/45/179399645.db2.gz MITAAQGTJMYXGQ-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN NNc1cnc(-c2cccc(F)c2F)cn1 ZINC000669382608 538002310 /nfs/dbraw/zinc/00/23/10/538002310.db2.gz CFJVCGSQXCGXPG-UHFFFAOYSA-N 0 0 222.198 1.707 10 0 BDAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@H]1CCOC(C)(C)C1 ZINC000251565810 362887547 /nfs/dbraw/zinc/88/75/47/362887547.db2.gz SHOIEVOXEQFDNW-IUCAKERBSA-N 0 0 215.293 1.349 10 0 BDAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000251752605 362906551 /nfs/dbraw/zinc/90/65/51/362906551.db2.gz DFLOSQWSJNNVDB-JXUBOQSCSA-N 0 0 215.293 1.347 10 0 BDAERN O=C([O-])[C@H]([C@H]1CC=CCC1)[NH+]1CCCC1 ZINC000037360422 348376585 /nfs/dbraw/zinc/37/65/85/348376585.db2.gz LTUOKHFHSJGOOO-QWRGUYRKSA-N 0 0 209.289 1.892 10 0 BDAERN CC[C@@H]1C[C@]2(CO1)O[C@@]2(Cl)C(=O)OC ZINC000669382557 538003163 /nfs/dbraw/zinc/00/31/63/538003163.db2.gz BLOMJQMQVACULW-VDAHYXPESA-N 0 0 220.652 1.062 10 0 BDAERN CCOC(=O)[C@]1(CC)O[C@@]12COC[C@@H]2C ZINC000669382883 538004210 /nfs/dbraw/zinc/00/42/10/538004210.db2.gz FOLNJZVBCGWEPD-INTQDDNPSA-N 0 0 214.261 1.134 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12CCC[C@H](OC)C2 ZINC000669382734 538004346 /nfs/dbraw/zinc/00/43/46/538004346.db2.gz KRQXERPLYLFFFK-ZMLRMANQSA-N 0 0 228.288 1.666 10 0 BDAERN CCC(=O)c1ccccc1N1CCOCC1=O ZINC000725246338 538006094 /nfs/dbraw/zinc/00/60/94/538006094.db2.gz VLZOGKUZJYOVSK-UHFFFAOYSA-N 0 0 233.267 1.643 10 0 BDAERN COC(=O)[C@@H]1O[C@@]1(C)COCc1ccccc1 ZINC000669382764 538005612 /nfs/dbraw/zinc/00/56/12/538005612.db2.gz CVUCVLFKDONFCP-AAEUAGOBSA-N 0 0 236.267 1.534 10 0 BDAERN CCC[C@]1(C(=O)OCC)O[C@]12COC[C@H]2C ZINC000669383088 538006885 /nfs/dbraw/zinc/00/68/85/538006885.db2.gz GCWFLCQFBADOJR-JLLWLGSASA-N 0 0 228.288 1.524 10 0 BDAERN CCCC1(C(=O)N2CC[C@@H](CCO)C2)CC1 ZINC000309474145 168590061 /nfs/dbraw/zinc/59/00/61/168590061.db2.gz XTNFTJOFIAPNGL-NSHDSACASA-N 0 0 225.332 1.798 10 0 BDAERN Cc1ccncc1NC(=O)C[C@@H](O)C(C)C ZINC000159033364 179492094 /nfs/dbraw/zinc/49/20/94/179492094.db2.gz RNYLUKGMXRKEDE-LLVKDONJSA-N 0 0 222.288 1.736 10 0 BDAERN CCC(CC)NC(=O)[C@H]1CC(=O)N[C@H](C)C1 ZINC000408161672 535075777 /nfs/dbraw/zinc/07/57/77/535075777.db2.gz OUKJPLXZWRMFHP-RKDXNWHRSA-N 0 0 226.320 1.206 10 0 BDAERN COC(=O)[C@]1(CC(C)C)OC12CC(OC)C2 ZINC000669383525 538008485 /nfs/dbraw/zinc/00/84/85/538008485.db2.gz IJCHSTGKFYRYQA-NHNAUAITSA-N 0 0 228.288 1.522 10 0 BDAERN COC(=O)[C@@]1(Cl)O[C@@]12CCCSCC2 ZINC000669383505 538007745 /nfs/dbraw/zinc/00/77/45/538007745.db2.gz IBOKDBGSVASDFO-RKDXNWHRSA-N 0 0 236.720 1.781 10 0 BDAERN Oc1cc(F)c(O)c(Br)c1 ZINC000214773809 350000307 /nfs/dbraw/zinc/00/03/07/350000307.db2.gz CZXUNKNJQPEAQI-UHFFFAOYSA-N 0 0 206.998 1.999 10 0 BDAERN Cc1nn(C)c(Cl)c1CN1CCOC1=O ZINC000037460323 348615129 /nfs/dbraw/zinc/61/51/29/348615129.db2.gz AOBOFMWTDLEEMF-UHFFFAOYSA-N 0 0 229.667 1.334 10 0 BDAERN CCOC(=O)[C@@H]1O[C@@]12CCC[C@@H](OCC)C2 ZINC000669383566 538010226 /nfs/dbraw/zinc/01/02/26/538010226.db2.gz JLSLVKGPDMXANB-JFGNBEQYSA-N 0 0 228.288 1.666 10 0 BDAERN CCOC(=O)[C@@H]1O[C@]12CO[C@H](C(C)C)C2 ZINC000669383822 538013431 /nfs/dbraw/zinc/01/34/31/538013431.db2.gz LHPZLZQBYALRAU-ATZCPNFKSA-N 0 0 214.261 1.132 10 0 BDAERN CCC[C@]1(C(=O)OCC)O[C@]12CC[C@H]2OC ZINC000669384021 538012057 /nfs/dbraw/zinc/01/20/57/538012057.db2.gz MJAGEMAHYJJXTN-ADEWGFFLSA-N 0 0 228.288 1.666 10 0 BDAERN C[NH2+][C@H](C)C(=O)Nc1ccc2oc(C)nc2c1 ZINC000054076287 348879558 /nfs/dbraw/zinc/87/95/58/348879558.db2.gz MJKHLIWMUQOCHM-SSDOTTSWSA-N 0 0 233.271 1.683 10 0 BDAERN COC(=O)[C@@]1(CC(C)C)OC12CCOCC2 ZINC000669384296 538015353 /nfs/dbraw/zinc/01/53/53/538015353.db2.gz RZHFOOOAVUWJKI-GFCCVEGCSA-N 0 0 228.288 1.524 10 0 BDAERN O=c1ccc(-c2ccc(Cl)cn2)n[nH]1 ZINC000200995097 348907333 /nfs/dbraw/zinc/90/73/33/348907333.db2.gz FACKDTYWTKVJRT-UHFFFAOYSA-N 0 0 207.620 1.485 10 0 BDAERN COC(=O)[C@@H](CC(=O)CC1CC1)C(=O)C(C)C ZINC000725248365 538016326 /nfs/dbraw/zinc/01/63/26/538016326.db2.gz SESBNVJQLADWQF-NSHDSACASA-N 0 0 240.299 1.760 10 0 BDAERN COC(=O)c1cc(N)cn1[C@@H]1CCSC1 ZINC000725249514 538021802 /nfs/dbraw/zinc/02/18/02/538021802.db2.gz ODNBBZZSKDVVDF-MRVPVSSYSA-N 0 0 226.301 1.535 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)NCc2cscn2)O1 ZINC000151161057 538022036 /nfs/dbraw/zinc/02/20/36/538022036.db2.gz SJVWIMFZPLXQKZ-APPZFPTMSA-N 0 0 226.301 1.327 10 0 BDAERN Cc1cnn(C[C@H](O)c2ccc(N)cc2)c1 ZINC000051324808 179742405 /nfs/dbraw/zinc/74/24/05/179742405.db2.gz KWRSDCFMAZHMOQ-LBPRGKRZSA-N 0 0 217.272 1.507 10 0 BDAERN OC[C@@H](O)CSCc1cncc(Cl)c1 ZINC000598708406 349023677 /nfs/dbraw/zinc/02/36/77/349023677.db2.gz GDUVPQQVKPAGPM-SECBINFHSA-N 0 0 233.720 1.321 10 0 BDAERN Cc1cc(=O)n(Cc2cscn2)cc1N ZINC000725250035 538022918 /nfs/dbraw/zinc/02/29/18/538022918.db2.gz UHWZAQSTRDSGKI-UHFFFAOYSA-N 0 0 221.285 1.244 10 0 BDAERN COCC(=O)NCc1c(C)ccc(N)c1C ZINC000616574030 349075666 /nfs/dbraw/zinc/07/56/66/349075666.db2.gz WBWTUAKDKYFREO-UHFFFAOYSA-N 0 0 222.288 1.148 10 0 BDAERN CC(C)[C@@H](C)NS(=O)(=O)N1CCC[C@@H]1C ZINC000248771444 349149417 /nfs/dbraw/zinc/14/94/17/349149417.db2.gz VPOOFTCIKIMGGX-VHSXEESVSA-N 0 0 234.365 1.350 10 0 BDAERN O=C(N[C@@H](CO)C1CCCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000386084843 362939576 /nfs/dbraw/zinc/93/95/76/362939576.db2.gz DTALNHBRFCCTJT-RNJOBUHISA-N 0 0 237.343 1.700 10 0 BDAERN Brc1cnn(-c2cocn2)c1 ZINC000725253307 538035965 /nfs/dbraw/zinc/03/59/65/538035965.db2.gz CFOUCNWNLHHXID-UHFFFAOYSA-N 0 0 214.022 1.623 10 0 BDAERN Cn1cc(Nc2cccc(F)c2)c(N)n1 ZINC000536950924 490234708 /nfs/dbraw/zinc/23/47/08/490234708.db2.gz WNXFYXGKMOLNJC-UHFFFAOYSA-N 0 0 206.224 1.885 10 0 BDAERN Cc1[nH]nc(N)c1C(=O)NCc1ccc(F)cc1 ZINC000036939665 179835311 /nfs/dbraw/zinc/83/53/11/179835311.db2.gz IFNZPYRHDDDRNH-UHFFFAOYSA-N 0 0 248.261 1.369 10 0 BDAERN CC(=O)N1C[C@@H](c2cc[nH]n2)Nc2ccccc21 ZINC000616582976 349302166 /nfs/dbraw/zinc/30/21/66/349302166.db2.gz FVEJLFOTAWRASI-LBPRGKRZSA-N 0 0 242.282 1.929 10 0 BDAERN C[C@]12C[C@]3(C)C[C@H](O)C[C@](C)(C1)N3CC2=O ZINC000616582930 349302184 /nfs/dbraw/zinc/30/21/84/349302184.db2.gz WNOKGTNBFXMPSK-VVIBAUIUSA-N 0 0 223.316 1.343 10 0 BDAERN Cc1noc([C@H]2COCCN2C/C=C/Cl)n1 ZINC000160985614 349351323 /nfs/dbraw/zinc/35/13/23/349351323.db2.gz DWVMGPULRASEJN-GKQMSVHHSA-N 0 0 243.694 1.504 10 0 BDAERN Cc1nc(C)c([C@H](O)c2cn[nH]c2)s1 ZINC000725253764 538039173 /nfs/dbraw/zinc/03/91/73/538039173.db2.gz KOTZCKHXXRYCQR-MRVPVSSYSA-N 0 0 209.274 1.565 10 0 BDAERN CC(=O)N1c2ccccc2NC[C@@H]1c1cnno1 ZINC000616583884 349319480 /nfs/dbraw/zinc/31/94/80/349319480.db2.gz DDEMTKUQTSTRLT-LLVKDONJSA-N 0 0 244.254 1.589 10 0 BDAERN CCC[C@@H]1C[C@@H]2C[C@H](C(=O)[O-])CC[N@@H+]2C1 ZINC000725254041 538043050 /nfs/dbraw/zinc/04/30/50/538043050.db2.gz CGJMDLLMUFOTDC-GMTAPVOTSA-N 0 0 211.305 1.972 10 0 BDAERN CC(C)(C)N1c2ccccc2NC[C@@H]1C(N)=O ZINC000616584963 349363482 /nfs/dbraw/zinc/36/34/82/349363482.db2.gz OELSVIRUNGVQBE-LLVKDONJSA-N 0 0 233.315 1.571 10 0 BDAERN COC(=O)N1CCc2ccccc2[C@H]1CCO ZINC000616585197 349370926 /nfs/dbraw/zinc/37/09/26/349370926.db2.gz MOYMCRJNYSIWCC-GFCCVEGCSA-N 0 0 235.283 1.735 10 0 BDAERN Cc1nc(C)c(F)c(NC2CCOCC2)n1 ZINC000336677127 179916696 /nfs/dbraw/zinc/91/66/96/179916696.db2.gz CBAPAKXKIGYFPD-UHFFFAOYSA-N 0 0 225.267 1.823 10 0 BDAERN OCCN1CCc2ccccc2[C@H]1c1c[nH]cn1 ZINC000616587173 349422917 /nfs/dbraw/zinc/42/29/17/349422917.db2.gz WCAJBMFSTUGBFN-AWEZNQCLSA-N 0 0 243.310 1.350 10 0 BDAERN CC1CC(C(=O)N2CC[C@H](O)C(C)(C)C2)C1 ZINC000526120976 323232450 /nfs/dbraw/zinc/23/24/50/323232450.db2.gz JOONYMKTMIQLSO-ILDUYXDCSA-N 0 0 225.332 1.652 10 0 BDAERN Cc1nc(C[C@@H](O)c2cn[nH]c2)cs1 ZINC000307106803 538045405 /nfs/dbraw/zinc/04/54/05/538045405.db2.gz YRHMMRSSUBAHDC-SECBINFHSA-N 0 0 209.274 1.451 10 0 BDAERN CCOC(=O)[C@H](CC(=O)C(C)C)C(C)=O ZINC000215440481 350013225 /nfs/dbraw/zinc/01/32/25/350013225.db2.gz BKHACZOBFRNOBG-SECBINFHSA-N 0 0 214.261 1.370 10 0 BDAERN Cc1cc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)n[nH]1 ZINC000092117533 191003432 /nfs/dbraw/zinc/00/34/32/191003432.db2.gz FLBQMYWETHRXPU-RKDXNWHRSA-N 0 0 237.303 1.860 10 0 BDAERN CC(C)C[C@H](CO)NC(=O)N1CCC(C)CC1 ZINC000091989875 191003602 /nfs/dbraw/zinc/00/36/02/191003602.db2.gz DODUDXHGEQLDKZ-GFCCVEGCSA-N 0 0 242.363 1.835 10 0 BDAERN CN(C)c1ccnc(Br)n1 ZINC000072191987 191004255 /nfs/dbraw/zinc/00/42/55/191004255.db2.gz DQECKGYCBAFGPM-UHFFFAOYSA-N 0 0 202.055 1.305 10 0 BDAERN CCOC(=O)c1noc(C2(C3CC3)CC2)n1 ZINC000725254505 538047299 /nfs/dbraw/zinc/04/72/99/538047299.db2.gz QPNKLONGADUURG-UHFFFAOYSA-N 0 0 222.244 1.688 10 0 BDAERN CC(=O)c1ccc(-c2cnnn2C)cc1 ZINC000128700691 350052136 /nfs/dbraw/zinc/05/21/36/350052136.db2.gz DBAVQZZJPPEDNC-UHFFFAOYSA-N 0 0 201.229 1.685 10 0 BDAERN C[NH2+][C@H](C)C(=O)N[C@H](C)Cc1ccc(C)s1 ZINC000070716455 350052186 /nfs/dbraw/zinc/05/21/86/350052186.db2.gz WGWALNJEWKIRLN-PSASIEDQSA-N 0 0 240.372 1.712 10 0 BDAERN CN(C)C(=O)NCCC[C@@H]1CCCC[C@H]1O ZINC000129637366 191009233 /nfs/dbraw/zinc/00/92/33/191009233.db2.gz WTUGXZFRUILLQF-WDEREUQCSA-N 0 0 228.336 1.589 10 0 BDAERN COC(=O)N1CCC(c2cc(=O)[nH]s2)CC1 ZINC000021994055 350061557 /nfs/dbraw/zinc/06/15/57/350061557.db2.gz FOEFEWSNNDFDID-UHFFFAOYSA-N 0 0 242.300 1.382 10 0 BDAERN Cc1[nH]c(=NN)sc1-c1ccccn1 ZINC000057493948 180022937 /nfs/dbraw/zinc/02/29/37/180022937.db2.gz ZOWVZGIADAULRH-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN COCCCOc1ccc(C=O)cc1O ZINC000218492837 350095059 /nfs/dbraw/zinc/09/50/59/350095059.db2.gz QOXBRUUVGMQXIB-UHFFFAOYSA-N 0 0 210.229 1.620 10 0 BDAERN Cc1nc([C@@H]([NH3+])CC(=O)[O-])sc1C ZINC000082912438 180038978 /nfs/dbraw/zinc/03/89/78/180038978.db2.gz VNXAIZQNICSDNE-LURJTMIESA-N 0 0 200.263 1.234 10 0 BDAERN Cc1nc([C@@H]2CCCO2)sc1C(N)=S ZINC000082420667 180045634 /nfs/dbraw/zinc/04/56/34/180045634.db2.gz LQHSWKRQDVNKOL-LURJTMIESA-N 0 0 228.342 1.937 10 0 BDAERN Cc1nc([C@H](N)c2ccc(F)cc2)no1 ZINC000036762352 180052515 /nfs/dbraw/zinc/05/25/15/180052515.db2.gz NZTVEYZJLNYRPP-SECBINFHSA-N 0 0 207.208 1.565 10 0 BDAERN C=Cc1ccnc(NC(=O)CCC(=O)OC)c1 ZINC000219424928 350126273 /nfs/dbraw/zinc/12/62/73/350126273.db2.gz BJZHWFGFFQUQEA-UHFFFAOYSA-N 0 0 234.255 1.616 10 0 BDAERN C[NH2+][C@H](C(=O)[O-])[C@H](C)n1ncc(Cl)c1C ZINC000725255926 538053784 /nfs/dbraw/zinc/05/37/84/538053784.db2.gz JLEXNUGBKQMJAL-XPUUQOCRSA-N 0 0 231.683 1.079 10 0 BDAERN Cc1nc2cc(N(C)CCO)c(N)cc2s1 ZINC000035342689 180081487 /nfs/dbraw/zinc/08/14/87/180081487.db2.gz BKJSIMKDZFSEFJ-UHFFFAOYSA-N 0 0 237.328 1.615 10 0 BDAERN CC[C@H](O)c1cnc(-c2cn[nH]c2)s1 ZINC000219671335 350136504 /nfs/dbraw/zinc/13/65/04/350136504.db2.gz FQZHGUTWZSUSKZ-ZETCQYMHSA-N 0 0 209.274 1.977 10 0 BDAERN C[C@H](c1nc2ccccc2s1)S(N)(=O)=O ZINC000050350261 538056260 /nfs/dbraw/zinc/05/62/60/538056260.db2.gz POXJZMPKRHDOHV-ZCFIWIBFSA-N 0 0 242.325 1.646 10 0 BDAERN Cc1nc2ccc(N[C@H]3C[C@@H]3C)nn2n1 ZINC000287864387 180096554 /nfs/dbraw/zinc/09/65/54/180096554.db2.gz MHOZEWMYDPUYSP-XPUUQOCRSA-N 0 0 203.249 1.253 10 0 BDAERN Cc1nc2cn(Cc3ccccc3)ccn-2c1=O ZINC000090411313 180109171 /nfs/dbraw/zinc/10/91/71/180109171.db2.gz DYCNFPIOJQMQBP-UHFFFAOYSA-N 0 0 239.278 1.829 10 0 BDAERN CS[C@H](C)CNC(=O)N[C@@H]1CCO[C@H]1C ZINC000133242406 191038791 /nfs/dbraw/zinc/03/87/91/191038791.db2.gz DEZIRGOWJJOEIP-HRDYMLBCSA-N 0 0 232.349 1.215 10 0 BDAERN CN(C[C@@H]1CCCO1)c1ccnc(Cl)n1 ZINC000051849724 350162079 /nfs/dbraw/zinc/16/20/79/350162079.db2.gz STTXUAGNKXKURG-QMMMGPOBSA-N 0 0 227.695 1.745 10 0 BDAERN Cc1ncc(C(=O)NC[C@H]2CCC[C@H]2O)s1 ZINC000229899821 180131437 /nfs/dbraw/zinc/13/14/37/180131437.db2.gz QZKBSQQSBCBVKJ-RKDXNWHRSA-N 0 0 240.328 1.342 10 0 BDAERN Cc1[nH+]cc(C(=O)[O-])n1C[C@@H]1CCCO1 ZINC000077602827 180135892 /nfs/dbraw/zinc/13/58/92/180135892.db2.gz NFFWNZTYTARIRR-QMMMGPOBSA-N 0 0 210.233 1.069 10 0 BDAERN CC=C[C@@H]1Oc2ccc(C)cc2C(=O)[C@H]1O ZINC000100317791 191062565 /nfs/dbraw/zinc/06/25/65/191062565.db2.gz XVYLLEWVKFEVOT-JXSWWZISSA-N 0 0 218.252 1.876 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@H](C)OC[C@H]1C ZINC000038095158 180163518 /nfs/dbraw/zinc/16/35/18/180163518.db2.gz WWAILCNZBIKOCB-BDAKNGLRSA-N 0 0 249.314 1.222 10 0 BDAERN Cc1ncc(N)cc1C(=O)NC1CCC1 ZINC000052206549 180163780 /nfs/dbraw/zinc/16/37/80/180163780.db2.gz SHZOAFMBZCJNAQ-UHFFFAOYSA-N 0 0 205.261 1.255 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@@H](C)OC[C@H]1C ZINC000038095159 180163998 /nfs/dbraw/zinc/16/39/98/180163998.db2.gz WWAILCNZBIKOCB-RKDXNWHRSA-N 0 0 249.314 1.222 10 0 BDAERN Cc1ncc(N)cc1C(=O)NC[C@@H]1CCCCO1 ZINC000042811437 180164060 /nfs/dbraw/zinc/16/40/60/180164060.db2.gz BQPGCRLATZTXCO-NSHDSACASA-N 0 0 249.314 1.271 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCC(C)CC1 ZINC000038094775 180164637 /nfs/dbraw/zinc/16/46/37/180164637.db2.gz ZFNHJKSZDBNNEA-UHFFFAOYSA-N 0 0 233.315 1.844 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000038094803 180164695 /nfs/dbraw/zinc/16/46/95/180164695.db2.gz SQFIVKZANVQIPT-RKDXNWHRSA-N 0 0 249.314 1.222 10 0 BDAERN Cc1ncc([C@H]2NC(=O)[C@@H]3CCCCN32)cn1 ZINC000329595355 180175417 /nfs/dbraw/zinc/17/54/17/180175417.db2.gz BTOXKCMXLVKHOP-QWRGUYRKSA-N 0 0 232.287 1.608 10 0 BDAERN Cc1cccnc1CNCc1ccnc(C)n1 ZINC000071339949 180192060 /nfs/dbraw/zinc/19/20/60/180192060.db2.gz UYXBZAFOYQQFTK-UHFFFAOYSA-N 0 0 228.299 1.778 10 0 BDAERN C[C@@H]1CN[C@H](C)c2nc(C(F)(F)F)c(C=O)n21 ZINC000221252193 350203213 /nfs/dbraw/zinc/20/32/13/350203213.db2.gz NRRUIGXNVGKUID-PHDIDXHHSA-N 0 0 247.220 1.940 10 0 BDAERN Cc1nccc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000082997483 180201090 /nfs/dbraw/zinc/20/10/90/180201090.db2.gz MNJCJUCPXFCKAE-QWRGUYRKSA-N 0 0 221.304 1.748 10 0 BDAERN Cc1nccc(N[C@]2(C)CCCOC2)n1 ZINC000309097677 180207674 /nfs/dbraw/zinc/20/76/74/180207674.db2.gz FMSCUVIBYZSPCA-LLVKDONJSA-N 0 0 207.277 1.766 10 0 BDAERN CCc1noc2nc(-c3ccnn3C)cc(N)c12 ZINC000725257829 538069391 /nfs/dbraw/zinc/06/93/91/538069391.db2.gz YANSNXNGWRQYMW-UHFFFAOYSA-N 0 0 243.270 1.768 10 0 BDAERN CC[C@@H]1CN(C(=O)N[C@@H]2C[C@@H]2C)CCO1 ZINC000075980857 350246522 /nfs/dbraw/zinc/24/65/22/350246522.db2.gz FFXLXIBPKWDLTA-IVZWLZJFSA-N 0 0 212.293 1.215 10 0 BDAERN Cc1nccn1CCN1CCc2ccc(N)cc21 ZINC000049330748 180256936 /nfs/dbraw/zinc/25/69/36/180256936.db2.gz DEBIXJJNJJCQHA-UHFFFAOYSA-N 0 0 242.326 1.836 10 0 BDAERN Cc1cccc(=O)n1Cc1nnsc1Cl ZINC000037670234 350286399 /nfs/dbraw/zinc/28/63/99/350286399.db2.gz BDMBXLSYFNGQLN-UHFFFAOYSA-N 0 0 241.703 1.710 10 0 BDAERN C[C@@H]1Oc2ccc(C[NH3+])cc2C[C@H]1C(=O)[O-] ZINC000725260694 538084531 /nfs/dbraw/zinc/08/45/31/538084531.db2.gz UWXINRIPPHWMBR-OIBJUYFYSA-N 0 0 221.256 1.170 10 0 BDAERN O=C(OCc1ccccc1)N1CCC[C@H]1O ZINC000034409139 350265329 /nfs/dbraw/zinc/26/53/29/350265329.db2.gz HFLBBPNJTAHFEA-LLVKDONJSA-N 0 0 221.256 1.737 10 0 BDAERN Cc1cccc2c1S(=O)(=O)CCCC2=O ZINC000037665944 350286161 /nfs/dbraw/zinc/28/61/61/350286161.db2.gz JKPGTHXZQQOKRU-UHFFFAOYSA-N 0 0 224.281 1.745 10 0 BDAERN Nc1nc(Cn2cc(Cl)cn2)cs1 ZINC000038053576 350300219 /nfs/dbraw/zinc/30/02/19/350300219.db2.gz KDNHSOFVZDKMDL-UHFFFAOYSA-N 0 0 214.681 1.624 10 0 BDAERN Clc1nsnc1NC[C@H]1COCCO1 ZINC000038063268 350300954 /nfs/dbraw/zinc/30/09/54/350300954.db2.gz COORCKSHWWSFEL-YFKPBYRVSA-N 0 0 235.696 1.019 10 0 BDAERN O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CCC[C@@H]21 ZINC000606401395 350326077 /nfs/dbraw/zinc/32/60/77/350326077.db2.gz RNLTXRIACPRRRY-SKDRFNHKSA-N 0 0 245.326 1.913 10 0 BDAERN COC(=O)CNCc1ccc(CC(C)C)nc1 ZINC000725262791 538089762 /nfs/dbraw/zinc/08/97/62/538089762.db2.gz QPHWXUMXJIBIPI-UHFFFAOYSA-N 0 0 236.315 1.543 10 0 BDAERN Cc1nn(-c2cc[nH+]cc2)cc1C(=O)[O-] ZINC000035779454 180330999 /nfs/dbraw/zinc/33/09/99/180330999.db2.gz FQKTYARPJRYXKL-UHFFFAOYSA-N 0 0 203.201 1.274 10 0 BDAERN Cc1nn(C)c(N[C@H]2CCCC[C@@H]2O)c1N ZINC000051999767 180360096 /nfs/dbraw/zinc/36/00/96/180360096.db2.gz VFIBBBQAMUPRSB-IUCAKERBSA-N 0 0 224.308 1.026 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)N1CC[C@@H]2CCC[C@@H]21 ZINC000329115947 180353629 /nfs/dbraw/zinc/35/36/29/180353629.db2.gz SYEOTYUPKNAJDD-UWVGGRQHSA-N 0 0 248.330 1.325 10 0 BDAERN Cc1nn(C)c(N(C)Cc2ccoc2)c1N ZINC000042448143 180354080 /nfs/dbraw/zinc/35/40/80/180354080.db2.gz GALRBIOJHLCTMQ-UHFFFAOYSA-N 0 0 220.276 1.540 10 0 BDAERN Cc1nn(C)c(N2CCC(C)CC2)c1N ZINC000036748900 180355103 /nfs/dbraw/zinc/35/51/03/180355103.db2.gz QJVDKKAUNWLJME-UHFFFAOYSA-N 0 0 208.309 1.547 10 0 BDAERN Cc1nn(C)c(NCc2ccccc2)c1N ZINC000036749039 180359018 /nfs/dbraw/zinc/35/90/18/180359018.db2.gz NKYGFRKGJOCWDB-UHFFFAOYSA-N 0 0 216.288 1.923 10 0 BDAERN COC(=O)C(C(=O)OC)=C(C)C(C)C ZINC000032173760 350415731 /nfs/dbraw/zinc/41/57/31/350415731.db2.gz JQXNUACTWHKPHK-UHFFFAOYSA-N 0 0 200.234 1.305 10 0 BDAERN Cc1nn(C)c2c(N)nn(C3CCCC3)c12 ZINC000045921339 180361396 /nfs/dbraw/zinc/36/13/96/180361396.db2.gz AWEUCHAADXNNEJ-UHFFFAOYSA-N 0 0 219.292 1.776 10 0 BDAERN Cc1nn(C)c2cc(F)c(C=O)c(F)c12 ZINC000261507391 180364133 /nfs/dbraw/zinc/36/41/33/180364133.db2.gz HZCSWGVDNCZCAM-UHFFFAOYSA-N 0 0 210.183 1.972 10 0 BDAERN C[C@H]1CCCCC[N@@H+]1C[C@@](C)(N)C(=O)[O-] ZINC000226741315 350450790 /nfs/dbraw/zinc/45/07/90/350450790.db2.gz ZGAPGZMUJQCPAB-GXSJLCMTSA-N 0 0 214.309 1.053 10 0 BDAERN COC(=O)c1cc2[nH]nc(C=O)c2c(F)c1 ZINC000014983819 350440985 /nfs/dbraw/zinc/44/09/85/350440985.db2.gz DSWMSVPMILOVOP-UHFFFAOYSA-N 0 0 222.175 1.301 10 0 BDAERN Nc1cc(-c2ccccn2)nn1CC1CC1 ZINC000409436806 350479775 /nfs/dbraw/zinc/47/97/75/350479775.db2.gz AUBBUHMRUAXVBP-UHFFFAOYSA-N 0 0 214.272 1.937 10 0 BDAERN CCCn1c(-c2ccccn2)cc(=O)[nH]c1=O ZINC000409437155 350480391 /nfs/dbraw/zinc/48/03/91/350480391.db2.gz CSNYAQZCOJFTFH-UHFFFAOYSA-N 0 0 231.255 1.421 10 0 BDAERN Cn1ccn2nc(C3CCOCC3)cc12 ZINC000409437345 350481061 /nfs/dbraw/zinc/48/10/61/350481061.db2.gz FRGUOUXEAKUNES-UHFFFAOYSA-N 0 0 205.261 1.567 10 0 BDAERN Cc1nn([C@@H]2CCC[C@H]2O)c(N)c1Cl ZINC000054599389 180392118 /nfs/dbraw/zinc/39/21/18/180392118.db2.gz HWIXBHNBEIASPB-RNFRBKRXSA-N 0 0 215.684 1.513 10 0 BDAERN Cc1nn(Cc2noc(C(C)C)n2)c(C)c1C=O ZINC000049336803 180392144 /nfs/dbraw/zinc/39/21/44/180392144.db2.gz BTFTVTCYPSLOJU-UHFFFAOYSA-N 0 0 248.286 1.867 10 0 BDAERN Cc1nn(CCCn2ccnc2)c(C)c1C[NH3+] ZINC000049328881 180387512 /nfs/dbraw/zinc/38/75/12/180387512.db2.gz RBSHXERGKKHKFP-UHFFFAOYSA-N 0 0 233.319 1.245 10 0 BDAERN Cc1nn(CCc2cccnc2)c(C)c1N ZINC000063222530 180389363 /nfs/dbraw/zinc/38/93/63/180389363.db2.gz AZYKZKMUQIAKEE-UHFFFAOYSA-N 0 0 216.288 1.720 10 0 BDAERN C[C@@H]1SCCS[C@H]1c1nccc(N)n1 ZINC000228178665 350531668 /nfs/dbraw/zinc/53/16/68/350531668.db2.gz RBVRFMCXTUHQGB-POYBYMJQSA-N 0 0 227.358 1.968 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@H]1CCC(C)(C)[NH2+]1 ZINC000725266546 538095143 /nfs/dbraw/zinc/09/51/43/538095143.db2.gz MJLRIJFCLSUVPZ-SSDOTTSWSA-N 0 0 238.291 1.185 10 0 BDAERN COC[C@H](C)C(=O)N(C)c1ccccn1 ZINC000134569767 191108416 /nfs/dbraw/zinc/10/84/16/191108416.db2.gz ZFCOYWHCKAJDDG-VIFPVBQESA-N 0 0 208.261 1.327 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cn[nH]c1 ZINC000725266577 538094778 /nfs/dbraw/zinc/09/47/78/538094778.db2.gz PZBILUCLWLDHGT-UHFFFAOYSA-N 0 0 235.247 1.150 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@@H]1CCC(C)(C)[NH2+]1 ZINC000725266547 538094800 /nfs/dbraw/zinc/09/48/00/538094800.db2.gz MJLRIJFCLSUVPZ-ZETCQYMHSA-N 0 0 238.291 1.185 10 0 BDAERN CO[C@H](C)CCC(=O)N1CC[C@H](CCO)C1 ZINC000163515695 350523802 /nfs/dbraw/zinc/52/38/02/350523802.db2.gz WUYVEOGFWDHTCO-GHMZBOCLSA-N 0 0 229.320 1.032 10 0 BDAERN C[C@H]1SCCS[C@H]1C(=O)c1cnccn1 ZINC000228078694 350527187 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/nfs/dbraw/zinc/46/25/53/351462553.db2.gz TVMIXNJGXZBGCK-UHFFFAOYSA-N 0 0 214.261 1.769 10 0 BDAERN CCc1c[nH]c(=S)n1Cc1ncon1 ZINC000231848010 351408413 /nfs/dbraw/zinc/40/84/13/351408413.db2.gz ITDPUTQBDHBGAD-UHFFFAOYSA-N 0 0 210.262 1.166 10 0 BDAERN Nc1cc(Br)cc2oc(CO)nc21 ZINC000306998968 351410738 /nfs/dbraw/zinc/41/07/38/351410738.db2.gz YTNPBAGSNKJGIM-UHFFFAOYSA-N 0 0 243.060 1.665 10 0 BDAERN Cc1cscc1NCc1nnn(C)n1 ZINC000307017851 351424031 /nfs/dbraw/zinc/42/40/31/351424031.db2.gz QLEQHQPOKIFONN-UHFFFAOYSA-N 0 0 209.278 1.192 10 0 BDAERN C[S@@](N)(=O)=Nc1cccnc1Cl ZINC000404526974 351495031 /nfs/dbraw/zinc/49/50/31/351495031.db2.gz UHKFSJNGAXRPLJ-LBPRGKRZSA-N 0 0 205.670 1.338 10 0 BDAERN OC1(CCN2CCC=C(Br)C2)CC1 ZINC000307131158 351495066 /nfs/dbraw/zinc/49/50/66/351495066.db2.gz GNAWXLCLSDLIBX-UHFFFAOYSA-N 0 0 246.148 1.886 10 0 BDAERN NC(=O)[C@@H](O)c1c(F)cccc1Br ZINC000307141009 351500686 /nfs/dbraw/zinc/50/06/86/351500686.db2.gz IKCFIDASVXJMOD-ZETCQYMHSA-N 0 0 248.051 1.107 10 0 BDAERN Cc1cc([C@@H](N)c2ncccn2)sn1 ZINC000307148794 351502985 /nfs/dbraw/zinc/50/29/85/351502985.db2.gz QFJYXGDVPDBZEC-MRVPVSSYSA-N 0 0 206.274 1.290 10 0 BDAERN Cn1ncc(Cl)c1[C@H]1NCCCS1 ZINC000307156716 351507326 /nfs/dbraw/zinc/50/73/26/351507326.db2.gz OFUFUVLGIHSJDT-QMMMGPOBSA-N 0 0 217.725 1.799 10 0 BDAERN C[C@@H](C(=O)[O-])[N@@H+]1CCSCC[C@H]1C ZINC000307157576 351508124 /nfs/dbraw/zinc/50/81/24/351508124.db2.gz QTLIXWBDOJUIMA-SFYZADRCSA-N 0 0 203.307 1.287 10 0 BDAERN COc1cc([C@H]2NC[C@@H](C)S2)sn1 ZINC000307158066 351508303 /nfs/dbraw/zinc/50/83/03/351508303.db2.gz AJAXAEXWUDIUCT-XRGYYRRGSA-N 0 0 216.331 1.875 10 0 BDAERN CC(C)C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000088022382 351511550 /nfs/dbraw/zinc/51/15/50/351511550.db2.gz KYTWYTFPOIGJIL-WCQYABFASA-N 0 0 225.332 1.796 10 0 BDAERN CCCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000088022386 351512273 /nfs/dbraw/zinc/51/22/73/351512273.db2.gz PNDVQQQQDPRJTE-WCQYABFASA-N 0 0 225.332 1.940 10 0 BDAERN O=C([O-])[C@@H]1CCC[N@@H+]1C[C@@H]1CCCSC1 ZINC000307080813 351469943 /nfs/dbraw/zinc/46/99/43/351469943.db2.gz SJADDPWSJFCEFY-UWVGGRQHSA-N 0 0 229.345 1.679 10 0 BDAERN CONC(=S)N[C@@H]1CCCC[C@@H]1C ZINC000307109987 351481306 /nfs/dbraw/zinc/48/13/06/351481306.db2.gz BLZVGCJVDOVTPH-JGVFFNPUSA-N 0 0 202.323 1.591 10 0 BDAERN CC(C)n1c(N)nnc1SC[C@H]1CCOC1 ZINC000062801405 191135859 /nfs/dbraw/zinc/13/58/59/191135859.db2.gz ZDBGYXRDJDJKBP-QMMMGPOBSA-N 0 0 242.348 1.570 10 0 BDAERN NC(=O)Oc1cc(F)c(N)cc1Cl ZINC000307112877 351485598 /nfs/dbraw/zinc/48/55/98/351485598.db2.gz MGDNIGINVSEABX-UHFFFAOYSA-N 0 0 204.588 1.519 10 0 BDAERN Cc1nc(NCC[NH3+])c(Cl)cc1C(=O)[O-] ZINC000307113509 351485839 /nfs/dbraw/zinc/48/58/39/351485839.db2.gz MQYXSRLULSCCEC-UHFFFAOYSA-N 0 0 229.667 1.112 10 0 BDAERN Cc1cocc1[C@@H](O)[C@@H]1CSCCO1 ZINC000307124210 351490220 /nfs/dbraw/zinc/49/02/20/351490220.db2.gz QLUHTGUQPKRGMW-VHSXEESVSA-N 0 0 214.286 1.753 10 0 BDAERN CC[S@](N)(=O)=Nc1cccc(Cl)n1 ZINC000404566760 351527720 /nfs/dbraw/zinc/52/77/20/351527720.db2.gz CZGOPQAXKLHVQW-CYBMUJFWSA-N 0 0 219.697 1.728 10 0 BDAERN Cc1ccc(-c2cc[nH]c(=NN)n2)s1 ZINC000307165044 351528166 /nfs/dbraw/zinc/52/81/66/351528166.db2.gz MTGUOFYPVHUEEU-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN CCc1nc([C@H]2CC(=O)N[C@@H]2C)cs1 ZINC000307167557 351540345 /nfs/dbraw/zinc/54/03/45/351540345.db2.gz RYJDEYKDUSLCQN-RQJHMYQMSA-N 0 0 210.302 1.698 10 0 BDAERN Cn1c(=O)ccc2c3c(ccc21)OCC=C3 ZINC000039121563 180611000 /nfs/dbraw/zinc/61/10/00/180611000.db2.gz XOKYYLAOSUAASC-UHFFFAOYSA-N 0 0 213.236 1.944 10 0 BDAERN COC(=O)Cc1cc(F)cc(F)c1N ZINC000307177994 351565450 /nfs/dbraw/zinc/56/54/50/351565450.db2.gz JCNQDAIUZPZAIH-UHFFFAOYSA-N 0 0 201.172 1.263 10 0 BDAERN Cc1cc(=O)n(C/C=C/Cl)c(=O)[nH]1 ZINC000307187602 351588199 /nfs/dbraw/zinc/58/81/99/351588199.db2.gz AAVUSUKPCANGRI-NSCUHMNNSA-N 0 0 200.625 1.010 10 0 BDAERN Cc1nn(C)cc1C(=O)[C@H](N)C(C)(C)C ZINC000307195468 351596213 /nfs/dbraw/zinc/59/62/13/351596213.db2.gz MDPKHBXNQRCZMF-JTQLQIEISA-N 0 0 209.293 1.285 10 0 BDAERN Cc1c(NC(=O)[C@@H]2CC[C@@H](C)O2)cnn1C ZINC000177720914 366026029 /nfs/dbraw/zinc/02/60/29/366026029.db2.gz LOCOBHDTUQVDIH-XCBNKYQSSA-N 0 0 223.276 1.235 10 0 BDAERN C=C(Cl)C(=O)N[C@H]1COCC1(C)C ZINC000307207707 351607764 /nfs/dbraw/zinc/60/77/64/351607764.db2.gz JQNXANVSYHDIPU-ZETCQYMHSA-N 0 0 203.669 1.280 10 0 BDAERN Cc1cccc(N=[S@](C)(N)=O)c1O ZINC000404612292 351610478 /nfs/dbraw/zinc/61/04/78/351610478.db2.gz QBALGKZICQSJNI-ZDUSSCGKSA-N 0 0 200.263 1.304 10 0 BDAERN OCC[C@@H]1COc2c1ccc(F)c2F ZINC000606304153 351561210 /nfs/dbraw/zinc/56/12/10/351561210.db2.gz QKLOQCYZTMZLRM-ZCFIWIBFSA-N 0 0 200.184 1.823 10 0 BDAERN OC[C@H]1C[C@H]1Nc1ncc(Br)s1 ZINC000307221965 351646182 /nfs/dbraw/zinc/64/61/82/351646182.db2.gz QGOPQZZMNWBYAJ-RFZPGFLSSA-N 0 0 249.133 1.698 10 0 BDAERN CS[C@H]1CCC[C@@H]1Nc1cnnn1C ZINC000300868566 363077449 /nfs/dbraw/zinc/07/74/49/363077449.db2.gz LNISPJMLCKNFFV-YUMQZZPRSA-N 0 0 212.322 1.511 10 0 BDAERN Cn1cc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)cn1 ZINC000046493629 180631814 /nfs/dbraw/zinc/63/18/14/180631814.db2.gz JWQBEHVXBORHNB-RYUDHWBXSA-N 0 0 249.314 1.204 10 0 BDAERN CC(C)NC(=S)N[C@@H]1C[C@H](C)[C@H]1C ZINC000307237031 351724715 /nfs/dbraw/zinc/72/47/15/351724715.db2.gz DYMFNPKVIZJNOU-DJLDLDEBSA-N 0 0 200.351 1.903 10 0 BDAERN Cc1cc(O)c(CO)c(Br)c1 ZINC000215880515 351738832 /nfs/dbraw/zinc/73/88/32/351738832.db2.gz WKDFCINMTNZQNT-UHFFFAOYSA-N 0 0 217.062 1.955 10 0 BDAERN CCCc1ccccc1CS(N)(=O)=O ZINC000725268743 538101077 /nfs/dbraw/zinc/10/10/77/538101077.db2.gz NTJRAHTZFIBQJP-UHFFFAOYSA-N 0 0 213.302 1.428 10 0 BDAERN CCc1cc(Cl)nc(CS(C)(=O)=O)n1 ZINC000052788583 351788016 /nfs/dbraw/zinc/78/80/16/351788016.db2.gz CSGWUWOISKDEKY-UHFFFAOYSA-N 0 0 234.708 1.237 10 0 BDAERN CC(C)(C)C[C@@]1(C)NC(=S)NC1=O ZINC000307254700 351789216 /nfs/dbraw/zinc/78/92/16/351789216.db2.gz YFOQSJJEOOXNFA-SECBINFHSA-N 0 0 200.307 1.597 10 0 BDAERN Cc1nc([C@]2(O)CCO[C@H](C)C2)cs1 ZINC000307252274 351771025 /nfs/dbraw/zinc/77/10/25/351771025.db2.gz RVROWMUVZQYJHR-XCBNKYQSSA-N 0 0 213.302 1.838 10 0 BDAERN C[C@H](O)[C@H](C)Nc1cc(Cl)ncn1 ZINC000307286900 351851687 /nfs/dbraw/zinc/85/16/87/351851687.db2.gz SKJCWBRSTPPXEU-WDSKDSINSA-N 0 0 201.657 1.311 10 0 BDAERN Cc1cc(Cl)ncc1N=[S@](C)(N)=O ZINC000404712941 351922065 /nfs/dbraw/zinc/92/20/65/351922065.db2.gz IKAKYXDKLRRWIJ-ZDUSSCGKSA-N 0 0 219.697 1.646 10 0 BDAERN Cc1cc(C)c2c(c1)c(=O)cc(C)n2CC(N)=O ZINC000040174663 351894450 /nfs/dbraw/zinc/89/44/50/351894450.db2.gz XQJOTNLLUZUEMR-UHFFFAOYSA-N 0 0 244.294 1.412 10 0 BDAERN CSC1([C@H]2NC(=O)C23CCCC3)CC1 ZINC000307315079 351990313 /nfs/dbraw/zinc/99/03/13/351990313.db2.gz WXKZWWGOWGGRPH-QMMMGPOBSA-N 0 0 211.330 1.941 10 0 BDAERN CC[S@@](=O)Nc1cc(Cl)ccn1 ZINC000307317330 351991217 /nfs/dbraw/zinc/99/12/17/351991217.db2.gz KLXDPDNRPXJFTM-GFCCVEGCSA-N 0 0 204.682 1.831 10 0 BDAERN Cn1cc([C@@H](CO)Nc2ccccc2)cn1 ZINC000038112888 180664628 /nfs/dbraw/zinc/66/46/28/180664628.db2.gz PIOVTKFYYCUPLB-GFCCVEGCSA-N 0 0 217.272 1.566 10 0 BDAERN CNS(=O)(=O)c1cccc2occc21 ZINC000725269489 538101825 /nfs/dbraw/zinc/10/18/25/538101825.db2.gz MGLWAGQBYCTCJK-UHFFFAOYSA-N 0 0 211.242 1.341 10 0 BDAERN O=C1c2cccc(F)c2N(C(F)F)C1=O ZINC000307335740 352052653 /nfs/dbraw/zinc/05/26/53/352052653.db2.gz RQXCFIPEOAMPKK-UHFFFAOYSA-N 0 0 215.130 1.578 10 0 BDAERN C[C@@H]1C[C@H](C)CN(C2=NC(=O)CS2)C1 ZINC000307328091 352024482 /nfs/dbraw/zinc/02/44/82/352024482.db2.gz PLRWHRPBTUCSCW-OCAPTIKFSA-N 0 0 212.318 1.594 10 0 BDAERN C[S@@](=O)Nc1cc(N)ccc1Br ZINC000307328128 352025014 /nfs/dbraw/zinc/02/50/14/352025014.db2.gz VMZLGAGUSJZUGD-GFCCVEGCSA-N 0 0 249.133 1.737 10 0 BDAERN CCC(=O)C1=C(O)CCC2(C1)OCCO2 ZINC000223955681 538101908 /nfs/dbraw/zinc/10/19/08/538101908.db2.gz JCTDBKZIGOBELZ-QMMMGPOBSA-N 0 0 212.245 1.078 10 0 BDAERN CN(C1N=NC(=S)N1C)C(C)(C)C ZINC000307342176 352091195 /nfs/dbraw/zinc/09/11/95/352091195.db2.gz VPHVNRJMPOJHBU-UHFFFAOYSA-N 0 0 200.311 1.339 10 0 BDAERN CCc1nc(C)cc(N[C@H]2CCO[C@@H]2C)n1 ZINC000286641294 352096883 /nfs/dbraw/zinc/09/68/83/352096883.db2.gz XEBSWJCBQSWJCP-ZJUUUORDSA-N 0 0 221.304 1.937 10 0 BDAERN CC(C)(CO)Nc1ccc(N)c2ncccc12 ZINC000035600018 187594708 /nfs/dbraw/zinc/59/47/08/187594708.db2.gz NADUBZSWHLVWJA-UHFFFAOYSA-N 0 0 231.299 2.000 10 0 BDAERN C=Cc1cn(-c2ccc(OC)cc2)nn1 ZINC000072179720 187598034 /nfs/dbraw/zinc/59/80/34/187598034.db2.gz HHTBLNKCLMOBIP-UHFFFAOYSA-N 0 0 201.229 1.919 10 0 BDAERN CC(=O)Nc1cccc(NCCC(=O)N(C)C)c1 ZINC000037897840 187598487 /nfs/dbraw/zinc/59/84/87/187598487.db2.gz USDXCKLVSURAIS-UHFFFAOYSA-N 0 0 249.314 1.535 10 0 BDAERN C[C@H]1C[C@H]1Nc1ccnc(C(=O)N(C)C)c1 ZINC000052291283 187609742 /nfs/dbraw/zinc/60/97/42/187609742.db2.gz ULGZRIKOYXKIRC-WCBMZHEXSA-N 0 0 219.288 1.604 10 0 BDAERN S=C1N=NC(NC[C@@H]2CCOC2)S1 ZINC000061146897 187613207 /nfs/dbraw/zinc/61/32/07/187613207.db2.gz SGLNNSDORDFROM-YFKPBYRVSA-N 0 0 217.319 1.275 10 0 BDAERN Cc1cc(C)cc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)c1 ZINC000076099566 187618145 /nfs/dbraw/zinc/61/81/45/187618145.db2.gz UFCOYCRDZLRNDC-JQWIXIFHSA-N 0 0 246.310 1.767 10 0 BDAERN CC(C)(Nc1ccc(N)cc1Cl)C(N)=O ZINC000045106125 187633784 /nfs/dbraw/zinc/63/37/84/187633784.db2.gz LXXVZQZPTOJWID-UHFFFAOYSA-N 0 0 227.695 1.598 10 0 BDAERN CC(=O)CN1C(=O)C(=O)c2cccc(C)c21 ZINC000050131471 187634542 /nfs/dbraw/zinc/63/45/42/187634542.db2.gz JEXHUEKQHJAUHF-UHFFFAOYSA-N 0 0 217.224 1.113 10 0 BDAERN COC[C@H](C)C(=O)N(C[C@@H]1CCOC1)C1CC1 ZINC000103432197 187642461 /nfs/dbraw/zinc/64/24/61/187642461.db2.gz MROICJPTRRCHOC-QWRGUYRKSA-N 0 0 241.331 1.296 10 0 BDAERN Cc1nc2c(C=O)c[nH]c2c(Br)n1 ZINC000082328037 187658206 /nfs/dbraw/zinc/65/82/06/187658206.db2.gz ZENWWRPVJDSTDQ-UHFFFAOYSA-N 0 0 240.060 1.841 10 0 BDAERN C[C@]1(Nc2nc(N)ns2)CCCOC1 ZINC000307353795 352300012 /nfs/dbraw/zinc/30/00/12/352300012.db2.gz WIDKKBJYRFQLGN-QMMMGPOBSA-N 0 0 214.294 1.101 10 0 BDAERN CC(=O)N1CCC(c2cc(Cl)ccc2N)=N1 ZINC000013584759 187651461 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BDAERN CCn1ccnc1CSc1ncnn1C ZINC000184157728 538677953 /nfs/dbraw/zinc/67/79/53/538677953.db2.gz YKWCNHUNRBSYJG-UHFFFAOYSA-N 0 0 223.305 1.324 10 0 BDAERN O=[N+]([O-])c1nc(OC(F)(F)F)ccc1CO ZINC000390507774 356882188 /nfs/dbraw/zinc/88/21/88/356882188.db2.gz XNXFEYIIUOFMRV-UHFFFAOYSA-N 0 0 238.121 1.381 10 0 BDAERN Cc1ccn(C)c(=O)c1NC(=O)N[C@H]1C[C@@H]1C ZINC000155245246 538707311 /nfs/dbraw/zinc/70/73/11/538707311.db2.gz GCAKMOOVSIBOCZ-IUCAKERBSA-N 0 0 235.287 1.224 10 0 BDAERN C[C@H]1CCCN(C(=O)[C@@H]2CCCO2)[C@H]1CCO ZINC000618014830 356912864 /nfs/dbraw/zinc/91/28/64/356912864.db2.gz QIDUUTHPVKOAMG-SRVKXCTJSA-N 0 0 241.331 1.175 10 0 BDAERN COCCNc1cc(Br)ncn1 ZINC000160518885 357030411 /nfs/dbraw/zinc/03/04/11/357030411.db2.gz DENQQUODJLHLBC-UHFFFAOYSA-N 0 0 232.081 1.297 10 0 BDAERN O=Cc1cc(N2CCC[C@H]2CO)cs1 ZINC000160534828 357042937 /nfs/dbraw/zinc/04/29/37/357042937.db2.gz LNKATEOREXXHHT-QMMMGPOBSA-N 0 0 211.286 1.522 10 0 BDAERN Cc1cccc(OCC(F)(F)CN)c1 ZINC000257854737 538769660 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BDAERN Cc1cnc([C@@H](C)NCC(=O)N(C)C2CC2)o1 ZINC000230641879 357543492 /nfs/dbraw/zinc/54/34/92/357543492.db2.gz NUFZHYJZJDTSGD-SECBINFHSA-N 0 0 237.303 1.254 10 0 BDAERN CCOC(=O)c1ccnc([C@H]2CCOC2)n1 ZINC000261107170 538858852 /nfs/dbraw/zinc/85/88/52/538858852.db2.gz GAOYSXRGWLOFNW-QMMMGPOBSA-N 0 0 222.244 1.157 10 0 BDAERN C[C@H](NC(=O)NC1(C)CCC1)[C@@H]1CCCO1 ZINC000159282154 538876425 /nfs/dbraw/zinc/87/64/25/538876425.db2.gz WUBSWUGPSZVPRE-UWVGGRQHSA-N 0 0 226.320 1.796 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NC[C@@H]1CCCOC1 ZINC000189167380 357607582 /nfs/dbraw/zinc/60/75/82/357607582.db2.gz SUXKXZGIUNJPMP-SDDRHHMPSA-N 0 0 241.331 1.344 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)NC[C@]1(C)CCCO1 ZINC000189208742 357609453 /nfs/dbraw/zinc/60/94/53/357609453.db2.gz IUGYNGOWZXFCKX-GVXVVHGQSA-N 0 0 241.331 1.487 10 0 BDAERN CC(C)NS(=O)(=O)C[C@@H](C)C1CC1 ZINC000685946771 538886233 /nfs/dbraw/zinc/88/62/33/538886233.db2.gz BRWSVQMLHWMRFQ-MRVPVSSYSA-N 0 0 205.323 1.360 10 0 BDAERN CC1(C(=O)N[C@@H]2CC[C@]3(CO)C[C@H]23)CC1 ZINC000685947043 538888567 /nfs/dbraw/zinc/88/85/67/538888567.db2.gz QQGPNJHHPDGSBF-KBVBSXBZSA-N 0 0 209.289 1.064 10 0 BDAERN CCC[C@@H](C)C(=O)NC[C@H](CO)C(F)(F)F ZINC000685947092 538888753 /nfs/dbraw/zinc/88/87/53/538888753.db2.gz IPZRZCZTBDZVTF-HTQZYQBOSA-N 0 0 241.253 1.710 10 0 BDAERN CC(=O)NCCc1ccc2c(c1)CCCN2 ZINC000685949379 538892368 /nfs/dbraw/zinc/89/23/68/538892368.db2.gz PDDJAUQSYGWNEE-UHFFFAOYSA-N 0 0 218.300 1.723 10 0 BDAERN Cc1cccc(C(=O)N2CCCN(C)C(=O)C2)c1 ZINC000189749165 357666736 /nfs/dbraw/zinc/66/67/36/357666736.db2.gz GXNHBCXJSFOEJU-UHFFFAOYSA-N 0 0 246.310 1.299 10 0 BDAERN CC(C)CNC(=O)N(C)CC1CC(O)C1 ZINC000189374025 357634786 /nfs/dbraw/zinc/63/47/86/357634786.db2.gz DNVVXSOROXBTKD-UHFFFAOYSA-N 0 0 214.309 1.055 10 0 BDAERN C/C=C(\CC)C(=O)N1CCC(n2cncn2)CC1 ZINC000190505499 357713809 /nfs/dbraw/zinc/71/38/09/357713809.db2.gz DCDGEWKRGGNQJE-QDEBKDIKSA-N 0 0 248.330 1.798 10 0 BDAERN CO[C@@H]1C[C@H](c2nc(C)no2)[N@H+](CC(C)C)C1 ZINC000190103278 357688822 /nfs/dbraw/zinc/68/88/22/357688822.db2.gz FTHZLKAXZKACCH-GHMZBOCLSA-N 0 0 239.319 1.796 10 0 BDAERN Cc1cc([C@H]2C[C@@H]2S(N)(=O)=O)cs1 ZINC000402694531 357762317 /nfs/dbraw/zinc/76/23/17/357762317.db2.gz MVVWXRVFGAPKQZ-SFYZADRCSA-N 0 0 217.315 1.201 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)CC1CCC1 ZINC000133051735 325263096 /nfs/dbraw/zinc/26/30/96/325263096.db2.gz NIHQXTMPRKHCHZ-JTQLQIEISA-N 0 0 213.321 1.700 10 0 BDAERN COc1ccc([C@H]2OCC[C@@H](C=O)O2)cc1 ZINC000034850190 357923854 /nfs/dbraw/zinc/92/38/54/357923854.db2.gz IWBPCKFTGMXZRD-RYUDHWBXSA-N 0 0 222.240 1.698 10 0 BDAERN CC(C)n1ncnc1CN1CC[C@@H](O)C[C@H]1C ZINC000639938947 357945339 /nfs/dbraw/zinc/94/53/39/357945339.db2.gz RPHHDUZEXNCDGT-GHMZBOCLSA-N 0 0 238.335 1.204 10 0 BDAERN CCc1ccc([C@@H]2OC(N)=NC2=O)s1 ZINC000160736398 357990348 /nfs/dbraw/zinc/99/03/48/357990348.db2.gz AJAMLQABVFOHEA-ZETCQYMHSA-N 0 0 210.258 1.223 10 0 BDAERN Cc1ccc(CNC(=O)[C@@]2(C)CNC(=O)C2)cc1 ZINC000170247121 134252238 /nfs/dbraw/zinc/25/22/38/134252238.db2.gz GBDGSSUSSRTWDP-CQSZACIVSA-N 0 0 246.310 1.137 10 0 BDAERN COc1nsc(I)n1 ZINC000584614118 358107026 /nfs/dbraw/zinc/10/70/26/358107026.db2.gz QKYFLLBEKCAKOL-UHFFFAOYSA-N 0 0 242.041 1.151 10 0 BDAERN CC(C)[C@@H](C)CC(=O)NC[C@H]1CN(C)CCO1 ZINC000170781735 134253981 /nfs/dbraw/zinc/25/39/81/134253981.db2.gz OMDRNJAXMNGZFZ-RYUDHWBXSA-N 0 0 242.363 1.115 10 0 BDAERN CC(C)[C@@H](C)NC(=O)N1CCCO[C@@H](C)C1 ZINC000171290328 134256247 /nfs/dbraw/zinc/25/62/47/134256247.db2.gz KFKBJIOZOBBCKI-WDEREUQCSA-N 0 0 228.336 1.851 10 0 BDAERN Cc1nc(C[C@@H]2CCCN(C(=O)C3CC3)C2)no1 ZINC000171244461 134256318 /nfs/dbraw/zinc/25/63/18/134256318.db2.gz FSYJKNQYNGZKFU-JTQLQIEISA-N 0 0 249.314 1.569 10 0 BDAERN COC(=O)/C=C/COc1ccc(OC)cc1 ZINC000038363944 358148092 /nfs/dbraw/zinc/14/80/92/358148092.db2.gz FRJYONDOTYIGDY-ONEGZZNKSA-N 0 0 222.240 1.803 10 0 BDAERN CCCN(Cc1nnnn1C(C)C)C1CC1 ZINC000171678408 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/nfs/dbraw/zinc/37/19/58/370371958.db2.gz WSLWVUMEEWDTGJ-SSDOTTSWSA-N 0 0 212.299 1.876 10 0 BDAERN CC(C)(C)CC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000077102447 370394562 /nfs/dbraw/zinc/39/45/62/370394562.db2.gz LINOMPBIQJKDPL-NXEZZACHSA-N 0 0 213.321 1.842 10 0 BDAERN COc1cccc(C(=O)N[C@H]2CCC[C@H](O)C2)c1 ZINC000077102522 370394854 /nfs/dbraw/zinc/39/48/54/370394854.db2.gz QYUDWKZRLUCRDL-RYUDHWBXSA-N 0 0 249.310 1.729 10 0 BDAERN O=C(N[C@H]1CCC[C@H]1CO)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000312661636 370546416 /nfs/dbraw/zinc/54/64/16/370546416.db2.gz JGLMKKFHFHJVER-SVNGYHJRSA-N 0 0 223.316 1.310 10 0 BDAERN COC(=O)CCC(=O)N[C@@H](C)C(C)C ZINC000078762648 370597600 /nfs/dbraw/zinc/59/76/00/370597600.db2.gz FUUAWLITOZGXNB-QMMMGPOBSA-N 0 0 201.266 1.100 10 0 BDAERN Nc1cc(Cn2cccn2)cc(Cl)n1 ZINC000118741929 371062681 /nfs/dbraw/zinc/06/26/81/371062681.db2.gz BJDLWKHPDCJCOB-UHFFFAOYSA-N 0 0 208.652 1.562 10 0 BDAERN C[C@@H]1C[C@H]2CCN(C(=O)c3ccncc3)C[C@@H]2O1 ZINC000249691967 259546561 /nfs/dbraw/zinc/54/65/61/259546561.db2.gz MCEWTIFNNWOCSQ-RTXFEEFZSA-N 0 0 246.310 1.721 10 0 BDAERN [NH3+][C@@H](CC(=O)[O-])c1cnc2ccccc2c1 ZINC000044196126 181538947 /nfs/dbraw/zinc/53/89/47/181538947.db2.gz NCIULDZWOGAVRX-JTQLQIEISA-N 0 0 216.240 1.709 10 0 BDAERN NN=c1[nH]ccn2nc(-c3ccc(F)cc3)cc12 ZINC000070459110 181521514 /nfs/dbraw/zinc/52/15/14/181521514.db2.gz ZTOKETIYYLJCKQ-UHFFFAOYSA-N 0 0 243.245 1.821 10 0 BDAERN N[C@@H](c1cc(O)cc(O)c1)C(F)(F)F ZINC000072194669 181562018 /nfs/dbraw/zinc/56/20/18/181562018.db2.gz XSLPBSZJASBTTG-ZETCQYMHSA-N 0 0 207.151 1.660 10 0 BDAERN Nc1c(F)cccc1NCC(=O)NC1CC1 ZINC000037419725 181669572 /nfs/dbraw/zinc/66/95/72/181669572.db2.gz YUEIBNFNUPTCOS-UHFFFAOYSA-N 0 0 223.251 1.098 10 0 BDAERN Nc1c[nH]nc1C(=O)NCc1cccc(F)c1 ZINC000062810786 181673399 /nfs/dbraw/zinc/67/33/99/181673399.db2.gz VVLDPTRQSYYGSA-UHFFFAOYSA-N 0 0 234.234 1.061 10 0 BDAERN Nc1cc(-c2ccc(Cl)cn2)nc(N)n1 ZINC000072204303 181673744 /nfs/dbraw/zinc/67/37/44/181673744.db2.gz WVNCLISNTAKCMM-UHFFFAOYSA-N 0 0 221.651 1.356 10 0 BDAERN Nc1cc(Br)cc(CO)c1O ZINC000040544830 181677401 /nfs/dbraw/zinc/67/74/01/181677401.db2.gz ODCNPHPTRREUHS-UHFFFAOYSA-N 0 0 218.050 1.229 10 0 BDAERN Nc1cc(F)ccc1NC(=O)C(F)(F)F ZINC000020344884 181686842 /nfs/dbraw/zinc/68/68/42/181686842.db2.gz GIDYKZGVSTUOFN-UHFFFAOYSA-N 0 0 222.141 1.909 10 0 BDAERN Nc1cc(N)cc(C(=O)Nc2ccon2)c1 ZINC000061685042 181688171 /nfs/dbraw/zinc/68/81/71/181688171.db2.gz OGMKQQUOLOGFHW-UHFFFAOYSA-N 0 0 218.216 1.091 10 0 BDAERN Nc1cc(NC(=O)[C@@H]2CCOC2)ccc1Cl ZINC000040941353 181689363 /nfs/dbraw/zinc/68/93/63/181689363.db2.gz ZTGSXZUAFHHFDZ-SSDOTTSWSA-N 0 0 240.690 1.897 10 0 BDAERN Nc1c(-c2c(F)cccc2F)ncn1N ZINC000052838080 181663824 /nfs/dbraw/zinc/66/38/24/181663824.db2.gz FTKCYBNTFQKANK-UHFFFAOYSA-N 0 0 210.187 1.124 10 0 BDAERN Nc1ccc(C(=O)Nc2ccon2)cc1 ZINC000061684253 181702851 /nfs/dbraw/zinc/70/28/51/181702851.db2.gz KORGGBDXKMFKLP-UHFFFAOYSA-N 0 0 203.201 1.509 10 0 BDAERN Nc1ccc(Cl)c(C(=O)Nc2cn[nH]c2)n1 ZINC000050702628 181708959 /nfs/dbraw/zinc/70/89/59/181708959.db2.gz DQXQKNLHRCXNTI-UHFFFAOYSA-N 0 0 237.650 1.293 10 0 BDAERN Nc1ccc(Cl)c(Cn2ccc(=O)cc2)n1 ZINC000061639779 181708991 /nfs/dbraw/zinc/70/89/91/181708991.db2.gz OQUMFFZULUQMAH-UHFFFAOYSA-N 0 0 235.674 1.527 10 0 BDAERN Nc1ccc(Cl)cc1NC(=O)c1cc[nH]n1 ZINC000062775203 181710153 /nfs/dbraw/zinc/71/01/53/181710153.db2.gz SDNDIVKKUGRPSE-UHFFFAOYSA-N 0 0 236.662 1.898 10 0 BDAERN Nc1ccc(F)c(NC(=O)c2cc[nH]n2)c1 ZINC000062775198 181711163 /nfs/dbraw/zinc/71/11/63/181711163.db2.gz JAQKHBHWYBCHRS-UHFFFAOYSA-N 0 0 220.207 1.383 10 0 BDAERN Nc1ccc(F)c(F)c1NC[C@@H]1COCCO1 ZINC000053165783 181711267 /nfs/dbraw/zinc/71/12/67/181711267.db2.gz FJDRGHNDZPUIEM-SSDOTTSWSA-N 0 0 244.241 1.374 10 0 BDAERN Nc1ccc(F)cc1O[C@H]1CCOC1=O ZINC000019817990 181713251 /nfs/dbraw/zinc/71/32/51/181713251.db2.gz GKAICRVJVUGJQE-QMMMGPOBSA-N 0 0 211.192 1.102 10 0 BDAERN Nc1cccc(CC(=O)Nc2ccccn2)c1 ZINC000020186212 181741982 /nfs/dbraw/zinc/74/19/82/181741982.db2.gz BWLAZAXPIRPAPE-UHFFFAOYSA-N 0 0 227.267 1.845 10 0 BDAERN Nc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2O)c1 ZINC000052010797 181746087 /nfs/dbraw/zinc/74/60/87/181746087.db2.gz LMXRDMWECWGECS-VXGBXAGGSA-N 0 0 249.314 1.694 10 0 BDAERN Nc1ccnc(Cc2cccc(F)c2)n1 ZINC000050847113 181764152 /nfs/dbraw/zinc/76/41/52/181764152.db2.gz CCKRUXBGHWEEIJ-UHFFFAOYSA-N 0 0 203.220 1.789 10 0 BDAERN Nc1cnc(NCc2nccs2)nc1 ZINC000041012272 181767959 /nfs/dbraw/zinc/76/79/59/181767959.db2.gz NAKYTZPWFBFDCI-UHFFFAOYSA-N 0 0 207.262 1.127 10 0 BDAERN Nc1cncc(Br)c1C=O ZINC000095769134 181769996 /nfs/dbraw/zinc/76/99/96/181769996.db2.gz BRFPBXWAPZSVSH-UHFFFAOYSA-N 0 0 201.023 1.239 10 0 BDAERN Nc1ccccc1NC1(CO)CCCC1 ZINC000053045071 181755830 /nfs/dbraw/zinc/75/58/30/181755830.db2.gz FGIZNUBJQXAUHN-UHFFFAOYSA-N 0 0 206.289 1.986 10 0 BDAERN CC(C)c1nnc([C@H]2CSCCN2)[nH]1 ZINC000126773612 371549031 /nfs/dbraw/zinc/54/90/31/371549031.db2.gz CPXONSVVUYRANJ-SSDOTTSWSA-N 0 0 212.322 1.306 10 0 BDAERN Nc1ccnc(C(=O)N2CCO[C@H]3CCC[C@H]32)c1 ZINC000050708025 181762557 /nfs/dbraw/zinc/76/25/57/181762557.db2.gz ALCGHXWULVCMRD-NEPJUHHUSA-N 0 0 247.298 1.057 10 0 BDAERN CCOc1nnc2c(C)c(C)c(Cl)nn12 ZINC000162141084 371616233 /nfs/dbraw/zinc/61/62/33/371616233.db2.gz XUJHWFDYZOHVID-UHFFFAOYSA-N 0 0 226.667 1.793 10 0 BDAERN Nc1ccnc(-n2cc(Br)cn2)n1 ZINC000161743235 371560828 /nfs/dbraw/zinc/56/08/28/371560828.db2.gz HUIQUIKHQUPNQK-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN Cc1cnc(NC(N)=O)c(Br)c1 ZINC000161891255 371577802 /nfs/dbraw/zinc/57/78/02/371577802.db2.gz KSXCJRYVYUAUKE-UHFFFAOYSA-N 0 0 230.065 1.643 10 0 BDAERN Nc1ncccc1NCc1cncs1 ZINC000131423634 371603035 /nfs/dbraw/zinc/60/30/35/371603035.db2.gz PZOBVPXMZROJOO-UHFFFAOYSA-N 0 0 206.274 1.732 10 0 BDAERN CC(=O)OCCOC(=O)Cc1ccccc1 ZINC000226072976 371606103 /nfs/dbraw/zinc/60/61/03/371606103.db2.gz LAALZHBOZYGTIP-UHFFFAOYSA-N 0 0 222.240 1.335 10 0 BDAERN Nc1nc(F)cc(NC2CCCCC2)n1 ZINC000002568905 181783624 /nfs/dbraw/zinc/78/36/24/181783624.db2.gz KPYBWAMDQCMSRY-UHFFFAOYSA-N 0 0 210.256 1.943 10 0 BDAERN Nc1nc(Cl)cc(N[C@H]2C=C[C@@H](CO)C2)n1 ZINC000034306877 181784392 /nfs/dbraw/zinc/78/43/92/181784392.db2.gz DKWGUXGAGXYRNE-RQJHMYQMSA-N 0 0 240.694 1.061 10 0 in-vitro BDAERN CC(C)[NH2+]CCCN=c1nc(C(C)C)[n-]s1 ZINC000573075838 326428343 /nfs/dbraw/zinc/42/83/43/326428343.db2.gz JRTVJTYFWRSDFT-UHFFFAOYSA-N 0 0 242.392 1.883 10 0 BDAERN Nc1nc2ncccc2cc1Br ZINC000008435700 181795088 /nfs/dbraw/zinc/79/50/88/181795088.db2.gz IBYISEPGJBLPCJ-UHFFFAOYSA-N 0 0 224.061 1.975 10 0 BDAERN Cc1cc(N)cc(C(=O)OC(F)F)c1 ZINC000131968114 371727908 /nfs/dbraw/zinc/72/79/08/371727908.db2.gz PMSHFKVBEHYVSG-UHFFFAOYSA-N 0 0 201.172 1.957 10 0 BDAERN Nc1ncc(C(=O)NCc2ccccc2)s1 ZINC000058084766 181797409 /nfs/dbraw/zinc/79/74/09/181797409.db2.gz VSXSHLAKNILEIO-UHFFFAOYSA-N 0 0 233.296 1.655 10 0 BDAERN C[C@]1(c2ccc(Br)o2)COC(=N)N1 ZINC000131869212 371699832 /nfs/dbraw/zinc/69/98/32/371699832.db2.gz WCHNBHOSLGYNNF-MRVPVSSYSA-N 0 0 245.076 1.602 10 0 BDAERN C[C@@]1(c2ccc(Br)o2)COC(=N)N1 ZINC000131869413 371700490 /nfs/dbraw/zinc/70/04/90/371700490.db2.gz WCHNBHOSLGYNNF-QMMMGPOBSA-N 0 0 245.076 1.602 10 0 BDAERN CCCc1nccn1-c1ncc(N)s1 ZINC000226754490 371738541 /nfs/dbraw/zinc/73/85/41/371738541.db2.gz UFEMSKIHZANFNN-UHFFFAOYSA-N 0 0 208.290 1.864 10 0 BDAERN CCOC(=O)c1cc(N)cc(Cl)c1N ZINC000226943526 371760096 /nfs/dbraw/zinc/76/00/96/371760096.db2.gz DLPKRXKRNAJWRM-UHFFFAOYSA-N 0 0 214.652 1.681 10 0 BDAERN CNc1ncc(C(=O)N[C@@H]2C[C@@H]2C)s1 ZINC000132241884 371772254 /nfs/dbraw/zinc/77/22/54/371772254.db2.gz RXQAPIMAGONESX-NTSWFWBYSA-N 0 0 211.290 1.323 10 0 BDAERN Cc1cccc(O)c1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000627610514 371779110 /nfs/dbraw/zinc/77/91/10/371779110.db2.gz UVBQREMUENVVKE-MNOVXSKESA-N 0 0 249.310 1.686 10 0 BDAERN Nc1nccnc1C(F)(F)C(F)(F)F ZINC000091252203 181804071 /nfs/dbraw/zinc/80/40/71/181804071.db2.gz KHXIWEKFCMYPIF-UHFFFAOYSA-N 0 0 213.109 1.713 10 0 BDAERN Nc1nonc1C(=O)N[C@H]1CCc2ccccc21 ZINC000049834819 181817995 /nfs/dbraw/zinc/81/79/95/181817995.db2.gz UVAWZIBXAGLDFB-VIFPVBQESA-N 0 0 244.254 1.069 10 0 BDAERN Cc1nn(C)c2c1NC(=O)C[C@@H](C)S2 ZINC000162699272 371823086 /nfs/dbraw/zinc/82/30/86/371823086.db2.gz PCYHTVHTUDJPLH-RXMQYKEDSA-N 0 0 211.290 1.551 10 0 BDAERN Cc1nccc2c(=O)c(Br)c[nH]c12 ZINC000230094660 371845655 /nfs/dbraw/zinc/84/56/55/371845655.db2.gz UOVZWHSHWDMWJU-UHFFFAOYSA-N 0 0 239.072 1.994 10 0 BDAERN COC(=O)c1ccnc2c(C)cncc12 ZINC000230096444 371847370 /nfs/dbraw/zinc/84/73/70/371847370.db2.gz ZQIJTCJHZHIKOK-UHFFFAOYSA-N 0 0 202.213 1.725 10 0 BDAERN CN[C@@H](c1ccco1)c1snnc1C ZINC000162864332 371871196 /nfs/dbraw/zinc/87/11/96/371871196.db2.gz UQKVMKIJVNSPTN-QMMMGPOBSA-N 0 0 209.274 1.748 10 0 BDAERN Cc1cn(-c2cn(C)nc2C)c(=S)[nH]1 ZINC000227507096 371876548 /nfs/dbraw/zinc/87/65/48/371876548.db2.gz HQZQTXBYWWPHHC-UHFFFAOYSA-N 0 0 208.290 1.511 10 0 BDAERN CNc1ncc(C)c(S[C@H](C)CO)n1 ZINC000162928961 371887685 /nfs/dbraw/zinc/88/76/85/371887685.db2.gz FLIXEZRWWYONKQ-SSDOTTSWSA-N 0 0 213.306 1.300 10 0 BDAERN CO[C@@H]1C(=O)C[C@@H]1Oc1ccccc1F ZINC000132711588 371902553 /nfs/dbraw/zinc/90/25/53/371902553.db2.gz GLCYDUDGRNOEDV-WDEREUQCSA-N 0 0 210.204 1.561 10 0 BDAERN CN[C@H](C(N)=O)c1ccc(Cl)cc1F ZINC000163006610 371909224 /nfs/dbraw/zinc/90/92/24/371909224.db2.gz PGUWDIVWKKUIRS-QMMMGPOBSA-N 0 0 216.643 1.225 10 0 BDAERN OC1(CNc2ccnc(F)c2)CCCC1 ZINC000227645012 371912931 /nfs/dbraw/zinc/91/29/31/371912931.db2.gz OQKIBUMQMQEFAD-UHFFFAOYSA-N 0 0 210.252 1.938 10 0 BDAERN C[C@H](O)[C@@H]1CCN(c2ccnc(F)c2)C1 ZINC000227646531 371913044 /nfs/dbraw/zinc/91/30/44/371913044.db2.gz AKAFKEYVYMMUCA-DTWKUNHWSA-N 0 0 210.252 1.428 10 0 BDAERN CCc1nnc(Br)nc1CC ZINC000163164132 371944191 /nfs/dbraw/zinc/94/41/91/371944191.db2.gz ULNUDTWBSGBUGV-UHFFFAOYSA-N 0 0 216.082 1.759 10 0 BDAERN O=S(=O)(Nc1cc[nH]n1)C1CCCC1 ZINC000163093150 371927016 /nfs/dbraw/zinc/92/70/16/371927016.db2.gz IEMPJNJQRXQAMX-UHFFFAOYSA-N 0 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CC(C)(C)N(C(=O)[O-])[C@@H]1C[NH2+]C[C@@H]1F ZINC000095934277 166607632 /nfs/dbraw/zinc/60/76/32/166607632.db2.gz RDGRHRNBGQKVDG-NKWVEPMBSA-N 0 0 204.245 1.075 10 0 BDAERN CC(C)C1CCC([NH2+]Cc2nnn[n-]2)CC1 ZINC000054556612 166757580 /nfs/dbraw/zinc/75/75/80/166757580.db2.gz HVHUTUSDCISSFZ-UHFFFAOYSA-N 0 0 223.324 1.504 10 0 BDAERN CC(C)C[NH2+][C@]1(C(=O)[O-])CCCSC1 ZINC000061572635 167014859 /nfs/dbraw/zinc/01/48/59/167014859.db2.gz JMOXNCSLCPVKTJ-SNVBAGLBSA-N 0 0 217.334 1.582 10 0 BDAERN CC(C)NC(=O)[C@@H](C)Sc1ncccc1N ZINC000037190932 167082579 /nfs/dbraw/zinc/08/25/79/167082579.db2.gz QPIDNCDJEBDYLS-MRVPVSSYSA-N 0 0 239.344 1.669 10 0 BDAERN CC(C)NC(=O)[C@@H]1CCc2ccccc2N1 ZINC000019517872 167082852 /nfs/dbraw/zinc/08/28/52/167082852.db2.gz IMLZFRYSNIRTNF-LBPRGKRZSA-N 0 0 218.300 1.938 10 0 BDAERN CC(C)[NH2+]Cc1nc(CCC(=O)[O-])cs1 ZINC000049821202 167120222 /nfs/dbraw/zinc/12/02/22/167120222.db2.gz UYPCAKBJCDBBPK-UHFFFAOYSA-N 0 0 228.317 1.658 10 0 BDAERN CC(C)[NH2+][C@@](C)(CC[NH+]1CCCCC1)C(=O)[O-] ZINC000045230035 167136683 /nfs/dbraw/zinc/13/66/83/167136683.db2.gz QYCYCDGFQSTQKB-ZDUSSCGKSA-N 0 0 242.363 1.704 10 0 BDAERN CC(C)[NH2+][C@H](C(N)=O)c1cc(F)c(F)c(F)c1 ZINC000062712456 167137252 /nfs/dbraw/zinc/13/72/52/167137252.db2.gz IJBIYZYFXYEDMX-JTQLQIEISA-N 0 0 246.232 1.628 10 0 BDAERN CC(C)Nc1cnn(C[C@@H]2CCCO2)c1 ZINC000037137787 167149586 /nfs/dbraw/zinc/14/95/86/167149586.db2.gz HBSCOSXXGLQVFW-NSHDSACASA-N 0 0 209.293 1.882 10 0 BDAERN CC(C)Nc1nc2ccccc2n2nnnc12 ZINC000006752147 167149634 /nfs/dbraw/zinc/14/96/34/167149634.db2.gz NOBXBPBQNWGSLF-UHFFFAOYSA-N 0 0 228.259 1.493 10 0 BDAERN CC(C)Nc1ncnc2c1CN(C)CC2 ZINC000299554394 167151328 /nfs/dbraw/zinc/15/13/28/167151328.db2.gz CATQKEAGDXHIAS-UHFFFAOYSA-N 0 0 206.293 1.285 10 0 BDAERN CC[NH+](CC)CCc1ncc(C(=O)[O-])s1 ZINC000036930132 169784310 /nfs/dbraw/zinc/78/43/10/169784310.db2.gz ZBVNLWXVFYDRNT-UHFFFAOYSA-N 0 0 228.317 1.726 10 0 BDAERN CC(C)Oc1cccc(C(=O)N2CC[C@H](O)C2)c1 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/nfs/dbraw/zinc/15/11/16/411151116.db2.gz GQDQLMLSWPAFOJ-UHFFFAOYSA-N 0 0 222.292 1.369 10 0 BDAERN Cn1ncc(Br)c1[C@]12CCC[C@H]1O2 ZINC000521400640 411211597 /nfs/dbraw/zinc/21/15/97/411211597.db2.gz BYGMLRWMFVRLPM-APPZFPTMSA-N 0 0 243.104 1.961 10 0 BDAERN CC(C)n1nnnc1-c1ccccc1N ZINC000042014201 167803389 /nfs/dbraw/zinc/80/33/89/167803389.db2.gz TYTWZOPPTCNFRW-UHFFFAOYSA-N 0 0 203.249 1.503 10 0 BDAERN CC/C=C(\C)C(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000177715604 167835477 /nfs/dbraw/zinc/83/54/77/167835477.db2.gz MOGXRZYOHYPJTD-OALRPVAKSA-N 0 0 248.330 1.894 10 0 BDAERN COCC1(CC(=O)N2C[C@H](C)C[C@@H](O)C2)CC1 ZINC000401694222 411286241 /nfs/dbraw/zinc/28/62/41/411286241.db2.gz IOLDMXKDBLHZJA-GHMZBOCLSA-N 0 0 241.331 1.032 10 0 BDAERN CCOC(=O)c1c[nH]c(Br)cc1=O ZINC000260403157 411299895 /nfs/dbraw/zinc/29/98/95/411299895.db2.gz BTGSTHUFCUPKNB-UHFFFAOYSA-N 0 0 246.060 1.726 10 0 BDAERN Cc1cc(N2C[C@H](C)C[C@@H](O)C2)nc(C)n1 ZINC000401730711 411305807 /nfs/dbraw/zinc/30/58/07/411305807.db2.gz 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1.355 10 0 BDAERN CC1=C(C)C(=O)N(c2n[nH]c3ccccc32)C1=O ZINC000071164264 168080594 /nfs/dbraw/zinc/08/05/94/168080594.db2.gz BLOITOZMKDNQSB-UHFFFAOYSA-N 0 0 241.250 1.773 10 0 BDAERN CC1=C(C)C(=O)N(c2cc(N)ccc2F)C1=O ZINC000071164312 168080936 /nfs/dbraw/zinc/08/09/36/168080936.db2.gz ZZYVXQGIMRUDQA-UHFFFAOYSA-N 0 0 234.230 1.618 10 0 BDAERN CC1=CC(=O)N(c2cccnc2Cl)C1=O ZINC000000162551 168092481 /nfs/dbraw/zinc/09/24/81/168092481.db2.gz VIUMHMCRZQSQJQ-UHFFFAOYSA-N 0 0 222.631 1.555 10 0 BDAERN CC1=CC(=O)N[C@@H](c2ccccn2)S1 ZINC000196406518 168092737 /nfs/dbraw/zinc/09/27/37/168092737.db2.gz ULORYQVYPQMMLS-SNVBAGLBSA-N 0 0 206.270 1.847 10 0 BDAERN CC1=CC(=O)N(CCc2ccc(O)cc2)C1=O ZINC000038032007 168092833 /nfs/dbraw/zinc/09/28/33/168092833.db2.gz UVUMUUZGJOQGRA-UHFFFAOYSA-N 0 0 231.251 1.250 10 0 BDAERN CC1CCC(NCC(F)(F)F)(C(N)=O)CC1 ZINC000037971404 168162681 /nfs/dbraw/zinc/16/26/81/168162681.db2.gz YIUGVDQDJDGAPM-UHFFFAOYSA-N 0 0 238.253 1.573 10 0 BDAERN CC1CCC(NC(=O)c2c[nH]nc2N)CC1 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/nfs/dbraw/zinc/23/73/82/168237382.db2.gz JVRFONKKXQMUHE-VIFPVBQESA-N 0 0 235.283 1.525 10 0 BDAERN CCC(C)(C)NC(=O)c1csc(N)n1 ZINC000055176900 168298217 /nfs/dbraw/zinc/29/82/17/168298217.db2.gz AYRUIJXGLUFWEY-UHFFFAOYSA-N 0 0 213.306 1.644 10 0 BDAERN CC1CC(C(=O)NCc2cccc(N)c2)C1 ZINC000659331658 411395500 /nfs/dbraw/zinc/39/55/00/411395500.db2.gz UPARQQILHBSPNJ-UHFFFAOYSA-N 0 0 218.300 1.931 10 0 BDAERN COC(=O)N1CCCOC[C@H]1c1cccnc1 ZINC000616648186 411411053 /nfs/dbraw/zinc/41/10/53/411411053.db2.gz AFVWOBCRKAQBDE-NSHDSACASA-N 0 0 236.271 1.611 10 0 BDAERN COC(=O)N1c2ccccc2NC[C@H]1CO ZINC000616683820 411414990 /nfs/dbraw/zinc/41/49/90/411414990.db2.gz JPNCLSLDOZHZLJ-QMMMGPOBSA-N 0 0 222.244 1.046 10 0 BDAERN CCN(C[C@H]1CCCO1)c1ncccc1N ZINC000042467876 169898643 /nfs/dbraw/zinc/89/86/43/169898643.db2.gz TUUVXLUZUWLLAO-SNVBAGLBSA-N 0 0 221.304 1.669 10 0 BDAERN O=C(N1CC[C@H](CCO)C1)N1CCCCCC1 ZINC000123188204 411439083 /nfs/dbraw/zinc/43/90/83/411439083.db2.gz XQUGOYYAJWWPSI-GFCCVEGCSA-N 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/nfs/dbraw/zinc/65/58/00/343655800.db2.gz KFZHHTKKTUINBM-UWVGGRQHSA-N 0 0 207.277 1.500 10 0 BDAERN Cc1nc([C@@H](C)Nc2nnnn2C)cs1 ZINC000309044134 346957904 /nfs/dbraw/zinc/95/79/04/346957904.db2.gz NGIJEKHEHQTWFG-RXMQYKEDSA-N 0 0 224.293 1.148 10 0 BDAERN O=C(Nc1nc[nH]n1)OCc1ccccc1 ZINC000058386731 343700044 /nfs/dbraw/zinc/70/00/44/343700044.db2.gz AHEMWCHEGXXXOB-UHFFFAOYSA-N 0 0 218.216 1.553 10 0 BDAERN C/C=C\C(=O)N1CC(C)(C)[C@@H]2COC[C@H]21 ZINC000384660463 343709047 /nfs/dbraw/zinc/70/90/47/343709047.db2.gz RUKXMNWPOPNIDU-BYIQDMNASA-N 0 0 209.289 1.446 10 0 BDAERN CCc1nnc(C[NH2+]C2(C(C)C)CC2)[nH]1 ZINC000339515323 343700616 /nfs/dbraw/zinc/70/06/16/343700616.db2.gz OZLPIELKMOTIOW-UHFFFAOYSA-N 0 0 208.309 1.645 10 0 BDAERN NNc1snnc1COC1CCCC1 ZINC000051148414 346955429 /nfs/dbraw/zinc/95/54/29/346955429.db2.gz GXWXPFLMRBCDJT-UHFFFAOYSA-N 0 0 214.294 1.283 10 0 BDAERN C[C@@H]1CCC[C@@H]1CNc1nc(N)ns1 ZINC000230719632 346955531 /nfs/dbraw/zinc/95/55/31/346955531.db2.gz CDTAWYJNYAYDPS-RNFRBKRXSA-N 0 0 212.322 1.968 10 0 BDAERN CO/C=C/c1ccc(S(C)(=O)=O)cc1 ZINC000059570537 343710511 /nfs/dbraw/zinc/71/05/11/343710511.db2.gz CCMLRHGHSLSDRC-BQYQJAHWSA-N 0 0 212.270 1.707 10 0 BDAERN O[C@H]1CCCN(c2nc(Cl)nc(Cl)n2)C1 ZINC000061053128 343722429 /nfs/dbraw/zinc/72/24/29/343722429.db2.gz PYTLWQOTYRQQFX-YFKPBYRVSA-N 0 0 249.101 1.140 10 0 BDAERN CCn1cc(C2CC(=O)CC(=O)C2)cn1 ZINC000234249243 343747167 /nfs/dbraw/zinc/74/71/67/343747167.db2.gz KECRIWWPHCSCKI-UHFFFAOYSA-N 0 0 206.245 1.309 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)N2CCC3(CCC3)C2)O1 ZINC000128205344 343764523 /nfs/dbraw/zinc/76/45/23/343764523.db2.gz CFXXCBMPOJTYIC-QWRGUYRKSA-N 0 0 223.316 1.957 10 0 BDAERN O[C@@H]1CCCN(c2nsnc2Cl)C1 ZINC000035232224 343778769 /nfs/dbraw/zinc/77/87/69/343778769.db2.gz PZTHEBLGXGOPIB-RXMQYKEDSA-N 0 0 219.697 1.153 10 0 BDAERN COC(=O)[C@H](Nc1cc(Cl)ncn1)C(C)C ZINC000043438501 343780308 /nfs/dbraw/zinc/78/03/08/343780308.db2.gz WBNIBWDDCLORSP-SECBINFHSA-N 0 0 243.694 1.740 10 0 BDAERN C[N@@H+]1C[C@H](C(=O)[O-])C[C@@H]1c1ccccn1 ZINC000108351013 343786292 /nfs/dbraw/zinc/78/62/92/343786292.db2.gz FQDPPICPBJZHQF-PSASIEDQSA-N 0 0 206.245 1.159 10 0 BDAERN CN(c1ccc(N)c2nonc21)C1CC1 ZINC000035675657 537815167 /nfs/dbraw/zinc/81/51/67/537815167.db2.gz WEQWWMITPMNZBK-UHFFFAOYSA-N 0 0 204.233 1.404 10 0 BDAERN COC[C@H]1CCCN(c2ccc(N)cn2)C1 ZINC000234865992 343794729 /nfs/dbraw/zinc/79/47/29/343794729.db2.gz VKTXZNWWULPNIQ-JTQLQIEISA-N 0 0 221.304 1.527 10 0 BDAERN Cc1nc(-c2cccc(F)c2)cc(=O)[nH]1 ZINC000235954687 343795306 /nfs/dbraw/zinc/79/53/06/343795306.db2.gz GUOXBWWFBZFUBS-UHFFFAOYSA-N 0 0 204.204 1.884 10 0 BDAERN Cn1cc(-c2cccs2)c(=O)[nH]c1=O ZINC000307003104 343797519 /nfs/dbraw/zinc/79/75/19/343797519.db2.gz CXLIWYNIPDVLJW-UHFFFAOYSA-N 0 0 208.242 1.214 10 0 BDAERN O[C@H](c1cnns1)c1ccccc1F ZINC000159025600 346978683 /nfs/dbraw/zinc/97/86/83/346978683.db2.gz FWBSOEMODMAPHF-VIFPVBQESA-N 0 0 210.233 1.759 10 0 BDAERN Nc1cnn(C2CCOCC2)c1Cl ZINC000095097512 346970673 /nfs/dbraw/zinc/97/06/73/346970673.db2.gz NFYOVEQCKQJXNY-UHFFFAOYSA-N 0 0 201.657 1.470 10 0 BDAERN Cc1ccsc1Cn1cc(CO)nn1 ZINC000409423851 343816232 /nfs/dbraw/zinc/81/62/32/343816232.db2.gz QKNGPTHUFSYTCQ-UHFFFAOYSA-N 0 0 209.274 1.189 10 0 BDAERN Cc1ccc(S(=O)(=O)CC2CC(=O)C2)cc1 ZINC000409424172 343817120 /nfs/dbraw/zinc/81/71/20/343817120.db2.gz FLQRNOOOEJJSAD-UHFFFAOYSA-N 0 0 238.308 1.748 10 0 BDAERN Nc1cccnc1N1CCC2(COC2)CC1 ZINC000409425423 343819279 /nfs/dbraw/zinc/81/92/79/343819279.db2.gz FTAQGGKFAQDMDJ-UHFFFAOYSA-N 0 0 219.288 1.281 10 0 BDAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@]2(CCCCO2)C1 ZINC000409426197 343821903 /nfs/dbraw/zinc/82/19/03/343821903.db2.gz HUKXICBTHGATAI-JQWIXIFHSA-N 0 0 227.304 1.495 10 0 BDAERN Cc1cccc(N2CCN(N)CC2)c1C ZINC000409426179 343821960 /nfs/dbraw/zinc/82/19/60/343821960.db2.gz DMTQUGCHRQQZIP-UHFFFAOYSA-N 0 0 205.305 1.299 10 0 BDAERN O=c1cc([C@@H]2CCCO2)nc(C2CC2)[nH]1 ZINC000409432849 343828114 /nfs/dbraw/zinc/82/81/14/343828114.db2.gz YFMHJMBTOPWOSD-VIFPVBQESA-N 0 0 206.245 1.911 10 0 BDAERN C[C@@H]1CCCCN1c1cc(=O)[nH]c(=O)[nH]1 ZINC000409428490 343803533 /nfs/dbraw/zinc/80/35/33/343803533.db2.gz GISGYPDYFQXZOV-SSDOTTSWSA-N 0 0 209.249 1.267 10 0 BDAERN OCc1cc2n(n1)C[C@H](c1ccccc1)OC2 ZINC000409428723 343804103 /nfs/dbraw/zinc/80/41/03/343804103.db2.gz NWUHNOPSVVGKRD-CYBMUJFWSA-N 0 0 230.267 1.647 10 0 BDAERN OCc1cn2c(n1)CO[C@@H](c1ccccc1)C2 ZINC000409429347 343805219 /nfs/dbraw/zinc/80/52/19/343805219.db2.gz QWJFRYXSIVVGOY-GFCCVEGCSA-N 0 0 230.267 1.647 10 0 BDAERN NS(=O)(=O)Oc1ccc(F)cc1Cl ZINC000221962452 349872880 /nfs/dbraw/zinc/87/28/80/349872880.db2.gz ARPMHAZYTJDZLC-UHFFFAOYSA-N 0 0 225.628 1.061 10 0 BDAERN COCC1(C)CCN(c2ccc(N)cn2)CC1 ZINC000409432730 343827460 /nfs/dbraw/zinc/82/74/60/343827460.db2.gz LSXUJUSWUSZOFA-UHFFFAOYSA-N 0 0 235.331 1.917 10 0 BDAERN O=c1cc(-c2ccco2)n(CC2CC2)c(=O)[nH]1 ZINC000409440620 343853111 /nfs/dbraw/zinc/85/31/11/343853111.db2.gz XZKGMEHVDQWWNW-UHFFFAOYSA-N 0 0 232.239 1.619 10 0 BDAERN c1cnc(-c2n[nH]c3c2CCCC3)cn1 ZINC000409440807 343856289 /nfs/dbraw/zinc/85/62/89/343856289.db2.gz UXHLVMMQQFNSDK-UHFFFAOYSA-N 0 0 200.245 1.746 10 0 BDAERN COCc1nc(N[C@H]2C[C@H]2C)cc(OC)n1 ZINC000336684936 537823822 /nfs/dbraw/zinc/82/38/22/537823822.db2.gz IGNREMZQHXYIKA-SFYZADRCSA-N 0 0 223.276 1.452 10 0 BDAERN CC1(COc2ccc(Cl)nn2)COC1 ZINC000409434516 343830270 /nfs/dbraw/zinc/83/02/70/343830270.db2.gz XPNYKZKPRIKVAW-UHFFFAOYSA-N 0 0 214.652 1.545 10 0 BDAERN CC[C@H]1CN(c2nccnc2Cl)CC[C@H]1O ZINC000409435352 343833110 /nfs/dbraw/zinc/83/31/10/343833110.db2.gz UGGHMYWZSQDIMY-DTWKUNHWSA-N 0 0 241.722 1.727 10 0 BDAERN C[C@H]1C[N@@H+](C2CCC(C(=O)[O-])CC2)CC[C@@H]1O ZINC000409436442 343837535 /nfs/dbraw/zinc/83/75/35/343837535.db2.gz ZUJMMQFBNYETTH-XKGSQUFQSA-N 0 0 241.331 1.333 10 0 BDAERN Cc1[nH]nc(-c2ccncc2)c1CCC(N)=O ZINC000409441969 343856731 /nfs/dbraw/zinc/85/67/31/343856731.db2.gz VUDQHEDDQFANGF-UHFFFAOYSA-N 0 0 230.271 1.198 10 0 BDAERN CC[C@H]1CN(c2ncccc2N)CC[C@@H]1O ZINC000409436312 343838689 /nfs/dbraw/zinc/83/86/89/343838689.db2.gz ZEIZVRITSFEWHI-ONGXEEELSA-N 0 0 221.304 1.261 10 0 BDAERN COC(=O)[C@@H](C)n1nc(C2CCC2)cc1N ZINC000409436852 343841270 /nfs/dbraw/zinc/84/12/70/343841270.db2.gz BMBDLYLSKQINBA-SSDOTTSWSA-N 0 0 223.276 1.467 10 0 BDAERN COC(=O)Cn1cc(-c2ccco2)cn1 ZINC000409436877 343841289 /nfs/dbraw/zinc/84/12/89/343841289.db2.gz BVEWRXSVJPKHOV-UHFFFAOYSA-N 0 0 206.201 1.316 10 0 BDAERN NC(N)=c1c(-c2ccccc2)nn2ccnc12 ZINC000409436951 343841724 /nfs/dbraw/zinc/84/17/24/343841724.db2.gz ANDGMHHNMIZYQI-UHFFFAOYSA-N 0 0 225.255 1.613 10 0 BDAERN COC(=O)Cn1ccn2nc(C3CCC3)cc12 ZINC000409437021 343841915 /nfs/dbraw/zinc/84/19/15/343841915.db2.gz BJUKMXHMUDXYGL-UHFFFAOYSA-N 0 0 233.271 1.576 10 0 BDAERN O=c1[nH]c(=S)cc(-c2cccnc2)[nH]1 ZINC000409437014 343841933 /nfs/dbraw/zinc/84/19/33/343841933.db2.gz BEFAISUHUPHROS-UHFFFAOYSA-N 0 0 205.242 1.533 10 0 BDAERN Nc1cc(C2CCC2)nn1C[C@@H]1CCCO1 ZINC000409437259 343842879 /nfs/dbraw/zinc/84/28/79/343842879.db2.gz FILXZENMNJGHRX-JTQLQIEISA-N 0 0 221.304 1.912 10 0 BDAERN CC(C)C(=O)Cc1nc2ccccc2[nH]c1=O ZINC000409439658 343848031 /nfs/dbraw/zinc/84/80/31/343848031.db2.gz HTHTWKOMBXBWON-UHFFFAOYSA-N 0 0 230.267 1.691 10 0 BDAERN OCn1nc(-c2ccccn2)cc1C1CC1 ZINC000409442092 343857197 /nfs/dbraw/zinc/85/71/97/343857197.db2.gz WLAYBNJSKPXZIW-UHFFFAOYSA-N 0 0 215.256 1.772 10 0 BDAERN Cc1[nH]nc(C(F)(F)F)c1CCC(N)=O ZINC000409440746 343852220 /nfs/dbraw/zinc/85/22/20/343852220.db2.gz ORQWXPQJAPXBEV-UHFFFAOYSA-N 0 0 221.182 1.155 10 0 BDAERN Cc1[nH]nc(C2CCOCC2)c1CCO ZINC000409440647 343852789 /nfs/dbraw/zinc/85/27/89/343852789.db2.gz NRFMXZZJLCCRNS-UHFFFAOYSA-N 0 0 210.277 1.147 10 0 BDAERN COC(=O)Cn1ccc(-c2cccnc2)n1 ZINC000409442300 343857759 /nfs/dbraw/zinc/85/77/59/343857759.db2.gz YPILUHXUUOKNQP-UHFFFAOYSA-N 0 0 217.228 1.118 10 0 BDAERN OCc1c(-c2ccccn2)n[nH]c1C1CC1 ZINC000409442408 343858580 /nfs/dbraw/zinc/85/85/80/343858580.db2.gz ZPJVNTBXVUWBQE-UHFFFAOYSA-N 0 0 215.256 1.841 10 0 BDAERN C[C@](c1nc(CN)no1)(C1CC1)n1cccc1 ZINC000409441350 343859029 /nfs/dbraw/zinc/85/90/29/343859029.db2.gz OVMWJLTVYYBFTJ-GFCCVEGCSA-N 0 0 232.287 1.503 10 0 BDAERN CCn1nc(-c2cccnc2)cc1CO ZINC000409444049 343864144 /nfs/dbraw/zinc/86/41/44/343864144.db2.gz ZIFXYXUIILXMFF-UHFFFAOYSA-N 0 0 203.245 1.457 10 0 BDAERN CC(C)n1nc(-c2cnccn2)cc1CO ZINC000409443583 343867801 /nfs/dbraw/zinc/86/78/01/343867801.db2.gz PWSLBKNZJNPVTF-UHFFFAOYSA-N 0 0 218.260 1.413 10 0 BDAERN Nc1cnc(N2CC[NH2+]CC2)c2ccccc12 ZINC000096836626 343904650 /nfs/dbraw/zinc/90/46/50/343904650.db2.gz DKGPWDNZBCHOLV-UHFFFAOYSA-N 0 0 228.299 1.227 10 0 BDAERN C[NH+](C)[C@@H](C(=O)[O-])c1cc(F)cc(F)c1 ZINC000234285423 343936390 /nfs/dbraw/zinc/93/63/90/343936390.db2.gz VOLFCZWQCHAVAJ-SECBINFHSA-N 0 0 215.199 1.652 10 0 BDAERN Nc1ncccc1[C@@H]([NH3+])c1cccs1 ZINC000069844932 343943768 /nfs/dbraw/zinc/94/37/68/343943768.db2.gz RPZWRVFSYIHEST-SECBINFHSA-N 0 0 205.286 1.773 10 0 BDAERN C[C@@H](O)CNc1ncc(Br)cc1N ZINC000036226288 343973235 /nfs/dbraw/zinc/97/32/35/343973235.db2.gz HMHAYLJTQPOWKM-RXMQYKEDSA-N 0 0 246.108 1.219 10 0 BDAERN CN[C@@H](C(N)=O)c1ccc(F)cc1Cl ZINC000234415487 343964259 /nfs/dbraw/zinc/96/42/59/343964259.db2.gz IBHUMXPSXNNWOP-MRVPVSSYSA-N 0 0 216.643 1.225 10 0 BDAERN O=c1cc(NCc2cccs2)nc[nH]1 ZINC000165724573 343966503 /nfs/dbraw/zinc/96/65/03/343966503.db2.gz LSMWUNKDGOBIFE-UHFFFAOYSA-N 0 0 207.258 1.444 10 0 BDAERN Fc1cccc2c1CC[N@@H+]([C@@H]1CCOC1)C2 ZINC000335917020 344086134 /nfs/dbraw/zinc/08/61/34/344086134.db2.gz FNQCUADALFRGSC-LLVKDONJSA-N 0 0 221.275 1.973 10 0 BDAERN Fc1cccc2c1CC[N@@H+]([C@H]1CCOC1)C2 ZINC000335917021 344086306 /nfs/dbraw/zinc/08/63/06/344086306.db2.gz FNQCUADALFRGSC-NSHDSACASA-N 0 0 221.275 1.973 10 0 BDAERN Nc1ccc([C@@H]2Nc3ncccc3C(=O)N2)cc1 ZINC000025973933 344117425 /nfs/dbraw/zinc/11/74/25/344117425.db2.gz VVONKCREWXTSKD-LLVKDONJSA-N 0 0 240.266 1.518 10 0 BDAERN C[C@]1(O)CCCN(c2nsnc2Cl)C1 ZINC000157471807 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/nfs/dbraw/zinc/61/99/87/344619987.db2.gz JGCYHCVXZQKXBR-UHFFFAOYSA-N 0 0 237.642 1.740 10 0 BDAERN CCOC(=O)c1cc(C=O)cc(C#N)c1F ZINC000396146755 344620032 /nfs/dbraw/zinc/62/00/32/344620032.db2.gz WWDJJDCTBLGJJP-UHFFFAOYSA-N 0 0 221.187 1.687 10 0 BDAERN COC(=O)c1c(C)cc(C=O)cc1C#N ZINC000396147072 344620461 /nfs/dbraw/zinc/62/04/61/344620461.db2.gz KTJBVBWZVLUZLO-UHFFFAOYSA-N 0 0 203.197 1.466 10 0 BDAERN COC(=O)c1cc(Cl)c(C=O)cc1C#N ZINC000396147623 344620999 /nfs/dbraw/zinc/62/09/99/344620999.db2.gz FYDUHOFAMLULOR-UHFFFAOYSA-N 0 0 223.615 1.811 10 0 BDAERN COC(=O)Cc1c(C#N)cc(Cl)cc1C=O ZINC000396149566 344622812 /nfs/dbraw/zinc/62/28/12/344622812.db2.gz OVQRSZAAJVGYNF-UHFFFAOYSA-N 0 0 237.642 1.740 10 0 BDAERN COC(=O)Cc1ccc(O)c(C#N)c1C ZINC000396149314 344622967 /nfs/dbraw/zinc/62/29/67/344622967.db2.gz IIIVXQCFOYMZJV-UHFFFAOYSA-N 0 0 205.213 1.288 10 0 BDAERN COC(=O)Cc1cc(CO)c(C)cc1C#N ZINC000396150340 344623258 /nfs/dbraw/zinc/62/32/58/344623258.db2.gz AYHBSJZIUCLYOK-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN COC(=O)Cc1c(O)cc(C#N)cc1Cl ZINC000396151159 344623815 /nfs/dbraw/zinc/62/38/15/344623815.db2.gz QEZUDSCKOTVYRC-UHFFFAOYSA-N 0 0 225.631 1.633 10 0 BDAERN COC(=O)Cc1cc(C#N)c(C)cc1CO ZINC000396151481 344624236 /nfs/dbraw/zinc/62/42/36/344624236.db2.gz LSQKSHXRSYSSFM-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN COC(=O)Cc1ccc(C#N)c(C)c1F ZINC000396151963 344624813 /nfs/dbraw/zinc/62/48/13/344624813.db2.gz CLQNGWVVLXTYCA-UHFFFAOYSA-N 0 0 207.204 1.721 10 0 BDAERN CCOC(=O)c1c(C)c(C#N)ccc1C=O ZINC000396152289 344624822 /nfs/dbraw/zinc/62/48/22/344624822.db2.gz RPCQLXMGDIXZMS-UHFFFAOYSA-N 0 0 217.224 1.856 10 0 BDAERN COC(=O)c1ccc(Cl)c(C#N)c1C=O ZINC000396153029 344625205 /nfs/dbraw/zinc/62/52/05/344625205.db2.gz DHVXSVNDSZBPTD-UHFFFAOYSA-N 0 0 223.615 1.811 10 0 BDAERN CCOC(=O)c1c(O)ccc(F)c1C#N ZINC000396153793 344626195 /nfs/dbraw/zinc/62/61/95/344626195.db2.gz ONYITIFYUNEWBB-UHFFFAOYSA-N 0 0 209.176 1.580 10 0 BDAERN COC(=O)c1c(Cl)ccc([N+](=O)[O-])c1C#N ZINC000396154667 344626533 /nfs/dbraw/zinc/62/65/33/344626533.db2.gz PJTVZNGNKBGKJF-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN CCc1ccc(C(=O)OC)c(OC)c1C#N ZINC000396155690 344627300 /nfs/dbraw/zinc/62/73/00/344627300.db2.gz WESGZEXMSUANCA-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN COC(=O)Cc1c(C)c(CO)ccc1C#N ZINC000396156646 344628005 /nfs/dbraw/zinc/62/80/05/344628005.db2.gz SOWBRIOGLZRUCU-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN COC(=O)c1cc(C#N)c(OC)cc1C ZINC000396156660 344628114 /nfs/dbraw/zinc/62/81/14/344628114.db2.gz SRCVEVMYESTTDS-UHFFFAOYSA-N 0 0 205.213 1.662 10 0 BDAERN COC(=O)Cc1cc(C)cc(C#N)c1OC ZINC000396157011 344628586 /nfs/dbraw/zinc/62/85/86/344628586.db2.gz SSJSAJWMNMIRRJ-UHFFFAOYSA-N 0 0 219.240 1.591 10 0 BDAERN CCc1cc(C(=O)OC)c(C=O)cc1C#N ZINC000396157664 344628808 /nfs/dbraw/zinc/62/88/08/344628808.db2.gz JKNVXAFZSXENRP-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN COC(=O)Cc1c(C)c(F)ccc1C#N ZINC000396168686 344630573 /nfs/dbraw/zinc/63/05/73/344630573.db2.gz 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Cn1nccc1C(=O)C[C@@H]1CCCCO1 ZINC000128035454 344720706 /nfs/dbraw/zinc/72/07/06/344720706.db2.gz BKCRPIHCPQKFKU-VIFPVBQESA-N 0 0 208.261 1.562 10 0 BDAERN Cn1ncnc1Sc1ccc(C=O)s1 ZINC000128065302 344730654 /nfs/dbraw/zinc/73/06/54/344730654.db2.gz RAYPOKLJGZYUDO-UHFFFAOYSA-N 0 0 225.298 1.840 10 0 BDAERN CONC(=O)c1ccc(Cl)nc1Cl ZINC000221352708 344734487 /nfs/dbraw/zinc/73/44/87/344734487.db2.gz HRTURUJGAGJCRS-UHFFFAOYSA-N 0 0 221.043 1.680 10 0 BDAERN O=C1NCC[C@@H]1Cc1ccc(Cl)nc1 ZINC000158745606 344737821 /nfs/dbraw/zinc/73/78/21/344737821.db2.gz WBOFAUXNIVVKBO-MRVPVSSYSA-N 0 0 210.664 1.414 10 0 BDAERN Cc1scc(C(=O)NCC2CC(O)C2)c1C ZINC000399915724 344738395 /nfs/dbraw/zinc/73/83/95/344738395.db2.gz ILKAAFVOZGCINO-UHFFFAOYSA-N 0 0 239.340 1.866 10 0 BDAERN Cc1ccc(N2CC[C@@H](O)C[C@H]2C)nn1 ZINC000631433950 344745490 /nfs/dbraw/zinc/74/54/90/344745490.db2.gz LKOWOYLHDWFTPP-NXEZZACHSA-N 0 0 207.277 1.135 10 0 BDAERN CC(C)CNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000152747237 344686453 /nfs/dbraw/zinc/68/64/53/344686453.db2.gz JEVNUPRSQZIGSO-QWRGUYRKSA-N 0 0 228.336 1.493 10 0 BDAERN Cc1ccc(N)c(NC(=O)c2cnn(C)c2)c1C ZINC000036736831 178704174 /nfs/dbraw/zinc/70/41/74/178704174.db2.gz PYJZDNAPEORJOJ-UHFFFAOYSA-N 0 0 244.298 1.871 10 0 BDAERN CS(=O)(=O)Nc1c(Cl)ncnc1Cl ZINC000235040374 344748856 /nfs/dbraw/zinc/74/88/56/344748856.db2.gz NQPZAPPKUHAORN-UHFFFAOYSA-N 0 0 242.087 1.155 10 0 BDAERN C[C@H]1CCC(=O)[C@H](Cc2cnn(C)c2)C1 ZINC000050540505 344707885 /nfs/dbraw/zinc/70/78/85/344707885.db2.gz FZMCVURRGMYUHB-ONGXEEELSA-N 0 0 206.289 1.968 10 0 BDAERN CSC1(CN2CC(=O)CC2=O)CCCC1 ZINC000235044676 344750205 /nfs/dbraw/zinc/75/02/05/344750205.db2.gz ABVSAYHYWVCRRR-UHFFFAOYSA-N 0 0 227.329 1.464 10 0 BDAERN CC(C)CNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000075580159 344779686 /nfs/dbraw/zinc/77/96/86/344779686.db2.gz WAKQFSLALMBKAT-VHSXEESVSA-N 0 0 214.309 1.509 10 0 BDAERN CS[C@H]1CCCC[C@@H]1N1CCC(=O)C1 ZINC000235050685 344753517 /nfs/dbraw/zinc/75/35/17/344753517.db2.gz NKMSAEOYEKFPHS-QWRGUYRKSA-N 0 0 213.346 1.935 10 0 BDAERN Cc1nn(CC[C@H]2CCOC2)c(C)c1N ZINC000400531694 537858626 /nfs/dbraw/zinc/85/86/26/537858626.db2.gz HYYUDDORONKFOB-JTQLQIEISA-N 0 0 209.293 1.509 10 0 BDAERN O=c1cc(Cl)ncn1CC(F)(F)F ZINC000166227803 344807057 /nfs/dbraw/zinc/80/70/57/344807057.db2.gz OMWPZBOLJLNBHS-UHFFFAOYSA-N 0 0 212.558 1.459 10 0 BDAERN Cc1nnc(NC[C@@H](O)C(C)(C)C)s1 ZINC000077223920 344818389 /nfs/dbraw/zinc/81/83/89/344818389.db2.gz FMTFSBRIUSRZHC-SSDOTTSWSA-N 0 0 215.322 1.665 10 0 BDAERN CC(C)N(C)C(=O)N1CCC[C@](F)(CO)C1 ZINC000335669058 534972696 /nfs/dbraw/zinc/97/26/96/534972696.db2.gz GEHSSXHNLWNHSG-LLVKDONJSA-N 0 0 232.299 1.243 10 0 BDAERN CCOC(=O)c1ncc(C(F)(F)F)nc1N ZINC000118746022 344822017 /nfs/dbraw/zinc/82/20/17/344822017.db2.gz UKEZFUPURWWKBR-UHFFFAOYSA-N 0 0 235.165 1.254 10 0 BDAERN O=C1N[C@H](COCc2ccccc2)CO1 ZINC000118911279 344832411 /nfs/dbraw/zinc/83/24/11/344832411.db2.gz QLNHTMVVULBOOR-SNVBAGLBSA-N 0 0 207.229 1.312 10 0 BDAERN Clc1nc(Cl)nc(N2CCCC2)n1 ZINC000061053033 344833849 /nfs/dbraw/zinc/83/38/49/344833849.db2.gz BHWWVJLPSHEQBF-UHFFFAOYSA-N 0 0 219.075 1.779 10 0 BDAERN C[C@@H](O)[C@@H](O)Cc1c(F)cccc1F ZINC000235237130 344852990 /nfs/dbraw/zinc/85/29/90/344852990.db2.gz MCHUVZXWTQTPQI-LDWIPMOCSA-N 0 0 202.200 1.249 10 0 BDAERN CCOC(=O)[C@@H](CC)n1nc(N)cc1C ZINC000300920935 537868254 /nfs/dbraw/zinc/86/82/54/537868254.db2.gz UGYOOSHQONEXTM-MRVPVSSYSA-N 0 0 211.265 1.288 10 0 BDAERN Cc1ccnc(N[C@@H]2CCC[C@]2(C)CO)n1 ZINC000078381217 344857482 /nfs/dbraw/zinc/85/74/82/344857482.db2.gz OPXYNMUKWHVPOZ-ZYHUDNBSSA-N 0 0 221.304 1.748 10 0 BDAERN Cc1ncc(C[N@@H+]2CCC[C@H]2CCCO)o1 ZINC000628160667 344857513 /nfs/dbraw/zinc/85/75/13/344857513.db2.gz CDYXSQYDPBREQD-NSHDSACASA-N 0 0 224.304 1.720 10 0 BDAERN CSC1(CNc2cnc(N)cn2)CC1 ZINC000235196118 344842256 /nfs/dbraw/zinc/84/22/56/344842256.db2.gz OVYITBCEYPNXMB-UHFFFAOYSA-N 0 0 210.306 1.366 10 0 BDAERN C[C@@H](NN)[C@@H]1CSc2ccccc2O1 ZINC000235203388 344844950 /nfs/dbraw/zinc/84/49/50/344844950.db2.gz LAOVUYAYYGTIBM-APPZFPTMSA-N 0 0 210.302 1.392 10 0 BDAERN CC(C)C[C@H](C)C(=O)N[C@@H]1CCC(=O)NC1 ZINC000408241014 344869091 /nfs/dbraw/zinc/86/90/91/344869091.db2.gz RQNKTEOPYFVXBH-VHSXEESVSA-N 0 0 226.320 1.063 10 0 BDAERN C[C@@H]1OCC[C@@H]1CNc1nccnc1Cl ZINC000235299593 344876273 /nfs/dbraw/zinc/87/62/73/344876273.db2.gz LMXCSJOZOYXTFD-JGVFFNPUSA-N 0 0 227.695 1.967 10 0 BDAERN O=C(CC1CCOCC1)NC[C@H]1CCC[C@H]1O ZINC000408243931 344884576 /nfs/dbraw/zinc/88/45/76/344884576.db2.gz LTCBHCKYLCRMMC-VXGBXAGGSA-N 0 0 241.331 1.080 10 0 BDAERN Cc1cc(C(=O)[O-])cc(N[C@@H]2C[C@H]2C)[nH+]1 ZINC000166406351 344888654 /nfs/dbraw/zinc/88/86/54/344888654.db2.gz SDKXTJDYZFFCGK-HZGVNTEJSA-N 0 0 206.245 1.909 10 0 BDAERN Cc1ccc(NS(=O)(=O)CCCO)c(C)c1 ZINC000057534214 178768453 /nfs/dbraw/zinc/76/84/53/178768453.db2.gz IEGCYARMGBPUHK-UHFFFAOYSA-N 0 0 243.328 1.428 10 0 BDAERN C[C@H](CC(F)(F)F)Nc1nc(N)ns1 ZINC000235478323 344922971 /nfs/dbraw/zinc/92/29/71/344922971.db2.gz OQDYJWDVSSOIMW-GSVOUGTGSA-N 0 0 226.227 1.873 10 0 BDAERN Nc1cc(C(=O)NC2CC2)c(Cl)cn1 ZINC000166540704 344923000 /nfs/dbraw/zinc/92/30/00/344923000.db2.gz NJSQCGATZQKAFG-UHFFFAOYSA-N 0 0 211.652 1.209 10 0 BDAERN CO[C@H](C)CNc1cc(C)nc(Cl)n1 ZINC000224475938 344925386 /nfs/dbraw/zinc/92/53/86/344925386.db2.gz XMZXEWGDVCSSLZ-SSDOTTSWSA-N 0 0 215.684 1.885 10 0 BDAERN C[C@H](N)c1nnc(-c2cncs2)s1 ZINC000235521118 344931679 /nfs/dbraw/zinc/93/16/79/344931679.db2.gz CLFZGFZMTVWFLD-BYPYZUCNSA-N 0 0 212.303 1.681 10 0 BDAERN Cc1ccc(Br)c2c(=O)[nH][nH]c21 ZINC000166589891 344933078 /nfs/dbraw/zinc/93/30/78/344933078.db2.gz YZIUOJIDKNXJQR-UHFFFAOYSA-N 0 0 227.061 1.927 10 0 BDAERN CC(C)N(C)c1nc(Cl)nc(N(C)C)n1 ZINC000061535660 344958102 /nfs/dbraw/zinc/95/81/02/344958102.db2.gz TWXDLXAVAYPYQU-UHFFFAOYSA-N 0 0 229.715 1.436 10 0 BDAERN Nc1ncc([C@H](O)[C@@H]2CCSC2)s1 ZINC000224644550 344961343 /nfs/dbraw/zinc/96/13/43/344961343.db2.gz 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216.235 1.686 10 0 BDAERN Cc1nc([C@@H]2NC(=O)[C@H]2C(C)C)cs1 ZINC000238201335 344987605 /nfs/dbraw/zinc/98/76/05/344987605.db2.gz XIQMPDLUTFVBFC-IUCAKERBSA-N 0 0 210.302 1.895 10 0 BDAERN Cc1ccccc1-n1c(=O)[nH][nH]c1=S ZINC000061591519 345011876 /nfs/dbraw/zinc/01/18/76/345011876.db2.gz USLXXLWCAYUIIT-UHFFFAOYSA-N 0 0 207.258 1.532 10 0 BDAERN [O-][n+]1ccc(NCc2ccccc2)cc1 ZINC000247964561 344992814 /nfs/dbraw/zinc/99/28/14/344992814.db2.gz GRPPTYRFVKCWGV-UHFFFAOYSA-N 0 0 200.241 1.932 10 0 BDAERN [NH3+][C@@H](Cc1sc(Cl)nc1Cl)C(=O)[O-] ZINC000044284277 345008008 /nfs/dbraw/zinc/00/80/08/345008008.db2.gz DODFFLVUFCWUHR-REOHCLBHSA-N 0 0 241.099 1.404 10 0 BDAERN COc1c(N)cc(O)cc1Br ZINC000238425089 345046647 /nfs/dbraw/zinc/04/66/47/345046647.db2.gz YZAAJECQKMFMMW-UHFFFAOYSA-N 0 0 218.050 1.746 10 0 BDAERN Cc1ccnc(C(=O)NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000408286228 345047375 /nfs/dbraw/zinc/04/73/75/345047375.db2.gz KACDKJAVDKQQAG-QWRGUYRKSA-N 0 0 249.314 1.066 10 0 BDAERN COc1cc(Br)cc(O)c1C=O ZINC000238453384 345051989 /nfs/dbraw/zinc/05/19/89/345051989.db2.gz NGRWPOWFTYKXKH-UHFFFAOYSA-N 0 0 231.045 1.976 10 0 BDAERN CNS(=O)(=O)c1cc(Cl)c(C)cc1F ZINC000238311248 345018549 /nfs/dbraw/zinc/01/85/49/345018549.db2.gz INNMGEWRWPMLCA-UHFFFAOYSA-N 0 0 237.683 1.696 10 0 BDAERN COc1cncc(OC)c1OC(F)(F)F ZINC000238347619 345027459 /nfs/dbraw/zinc/02/74/59/345027459.db2.gz PHVOAYGWVWHAMQ-UHFFFAOYSA-N 0 0 223.150 1.997 10 0 BDAERN COC(=O)[C@@H]1NCCc2cc(Cl)ccc21 ZINC000238354012 345029341 /nfs/dbraw/zinc/02/93/41/345029341.db2.gz MKUMDTLGGMYWOY-SNVBAGLBSA-N 0 0 225.675 1.700 10 0 BDAERN COC(=O)c1ccc(Br)cc1CO ZINC000238380382 345031926 /nfs/dbraw/zinc/03/19/26/345031926.db2.gz BZZVRAAXRHGYBN-UHFFFAOYSA-N 0 0 245.072 1.728 10 0 BDAERN CSc1nc(C)cc(NCCCO)n1 ZINC000011849571 345032772 /nfs/dbraw/zinc/03/27/72/345032772.db2.gz JSCZZAAXQQRBJZ-UHFFFAOYSA-N 0 0 213.306 1.301 10 0 BDAERN COC(=O)c1cc(OC)c(Cl)nc1C ZINC000238374624 345033238 /nfs/dbraw/zinc/03/32/38/345033238.db2.gz 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537890736 /nfs/dbraw/zinc/89/07/36/537890736.db2.gz LHGNANHOBNJOQY-UHFFFAOYSA-N 0 0 237.209 1.957 10 0 BDAERN C[C@H](CC(C)(C)O)NC(=O)[C@H]1CCCO[C@H]1C ZINC000408467961 345317661 /nfs/dbraw/zinc/31/76/61/345317661.db2.gz PRPBOQBCMXCUJW-VWYCJHECSA-N 0 0 243.347 1.467 10 0 BDAERN Cc1ccc([C@@H](C)NS(=O)(=O)C2CC2)o1 ZINC000172983452 178845542 /nfs/dbraw/zinc/84/55/42/178845542.db2.gz FYVJGBRNBWPEOF-MRVPVSSYSA-N 0 0 229.301 1.731 10 0 BDAERN CN(C)Nc1ccc(C(F)(F)F)nn1 ZINC000148181702 345303927 /nfs/dbraw/zinc/30/39/27/345303927.db2.gz DMVVWOMOIWFPOE-UHFFFAOYSA-N 0 0 206.171 1.384 10 0 BDAERN Cc1cccc([C@H]2NC(=S)NC2=O)c1 ZINC000133223110 345365651 /nfs/dbraw/zinc/36/56/51/345365651.db2.gz VIGIDGABZFLLAQ-MRVPVSSYSA-N 0 0 206.270 1.452 10 0 BDAERN C[C@@H]1SCCC[C@]12NC(=S)NC2=O ZINC000133323858 345370000 /nfs/dbraw/zinc/37/00/00/345370000.db2.gz CUIVOSIZWBRTRZ-XNCJUZBTSA-N 0 0 216.331 1.056 10 0 BDAERN CC[C@H](NC(=O)[C@@H]1CCCO[C@H]1C)[C@@H](C)O ZINC000408470625 345326251 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345760440 /nfs/dbraw/zinc/76/04/40/345760440.db2.gz UTMPRTRNJFRSBS-AEZGRPFRSA-N 0 0 206.241 1.624 10 0 BDAERN COC(=O)Nc1ccccc1C=CCO ZINC000205852888 345757277 /nfs/dbraw/zinc/75/72/77/345757277.db2.gz PZNMBQBNCZTLKW-GQCTYLIASA-N 0 0 207.229 1.870 10 0 BDAERN COC(=O)/C=C/[C@H](O)c1ccccc1F ZINC000206156147 345757562 /nfs/dbraw/zinc/75/75/62/345757562.db2.gz NJOCLXSOMTYZKP-FGEFZZPRSA-N 0 0 210.204 1.588 10 0 BDAERN COC(=O)/C=C/C[C@@H](O)c1ccccc1 ZINC000206836172 345757995 /nfs/dbraw/zinc/75/79/95/345757995.db2.gz VXFYGMBFRDCANQ-FZPLPXEFSA-N 0 0 206.241 1.839 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]1(C)[C@H]1CCCO1 ZINC000306270052 537912203 /nfs/dbraw/zinc/91/22/03/537912203.db2.gz NOBKLZJAXOGSOJ-VDAHYXPESA-N 0 0 220.652 1.062 10 0 BDAERN Nc1ncc2ncc(Br)cc2n1 ZINC000307542295 345810486 /nfs/dbraw/zinc/81/04/86/345810486.db2.gz TUCNHTICYFRVDK-UHFFFAOYSA-N 0 0 225.049 1.370 10 0 BDAERN C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)c1nc[nH]n1 ZINC000300397132 345813983 /nfs/dbraw/zinc/81/39/83/345813983.db2.gz WBIBJBAKHKGREJ-LURQLKTLSA-N 0 0 220.276 1.028 10 0 BDAERN O=C1C[C@@H](c2cc(F)c(F)c(F)c2)CN1CO ZINC000136307388 345815465 /nfs/dbraw/zinc/81/54/65/345815465.db2.gz VMEMTIPEIJTTQE-SSDOTTSWSA-N 0 0 245.200 1.370 10 0 BDAERN CN1N=N[C@H](C(C)(C)C)C12N(C)N=NN2C ZINC000034227035 345819450 /nfs/dbraw/zinc/81/94/50/345819450.db2.gz VEXZTTGYFNHCCW-SSDOTTSWSA-N 0 0 225.300 1.527 10 0 BDAERN C#CC[C@@H](CC(=O)[O-])c1ccc(NC(N)=[NH2+])cc1 ZINC000034218603 345819475 /nfs/dbraw/zinc/81/94/75/345819475.db2.gz HSCXLKZXGHSQEJ-JTQLQIEISA-N 0 0 245.282 1.574 10 0 BDAERN C[C@@H](O)C1(c2cccc(O)c2)CCOCC1 ZINC000034217598 345819719 /nfs/dbraw/zinc/81/97/19/345819719.db2.gz NNAWMNGAMZMBRL-SNVBAGLBSA-N 0 0 222.284 1.821 10 0 BDAERN Cc1cc(CS(N)(=O)=O)c(C)s1 ZINC000050349934 537909928 /nfs/dbraw/zinc/90/99/28/537909928.db2.gz VEVQCEVPDBFEGO-UHFFFAOYSA-N 0 0 205.304 1.153 10 0 BDAERN NC(=O)[C@@H](O)c1cc(Br)cs1 ZINC000050977544 345766733 /nfs/dbraw/zinc/76/67/33/345766733.db2.gz GBVWQKPHNBQVEX-YFKPBYRVSA-N 0 0 236.090 1.029 10 0 BDAERN C[C@@](O)(C(N)=O)c1ccc(F)c(Cl)c1 ZINC000050976810 345767935 /nfs/dbraw/zinc/76/79/35/345767935.db2.gz MMHGUJPYBOSJDX-VIFPVBQESA-N 0 0 217.627 1.172 10 0 BDAERN CCOC(=O)[C@@]1(O)CCc2ccccc21 ZINC000050975316 345768281 /nfs/dbraw/zinc/76/82/81/345768281.db2.gz SYOVLXQOZHEUOM-GFCCVEGCSA-N 0 0 206.241 1.384 10 0 BDAERN Brc1cccc(-n2cncn2)n1 ZINC000069018696 345779245 /nfs/dbraw/zinc/77/92/45/345779245.db2.gz OWFAOOLCAIVHPI-UHFFFAOYSA-N 0 0 225.049 1.425 10 0 BDAERN O[C@H]1CCCn2cc(-c3cccnc3)nc21 ZINC000258089335 345779938 /nfs/dbraw/zinc/77/99/38/345779938.db2.gz BLGPEJUCFBMZGG-NSHDSACASA-N 0 0 215.256 1.772 10 0 BDAERN O=C([O-])C1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000257757078 345781586 /nfs/dbraw/zinc/78/15/86/345781586.db2.gz QPANJNTVPPPUPX-VQXHTEKXSA-N 0 0 227.304 1.087 10 0 BDAERN CCOC(=O)[C@@H](NC(=O)OC)C1CCCC1 ZINC000167705830 345798525 /nfs/dbraw/zinc/79/85/25/345798525.db2.gz 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CSc1cccc(Cl)c1S(N)(=O)=O ZINC000034581879 345832845 /nfs/dbraw/zinc/83/28/45/345832845.db2.gz YFZKSLLXLDNYAR-UHFFFAOYSA-N 0 0 237.733 1.709 10 0 BDAERN CC[C@H](O)[C@H](C(=O)OC)c1ccccc1 ZINC000034583539 345834097 /nfs/dbraw/zinc/83/40/97/345834097.db2.gz XAKSEGJVQCKKSV-WDEREUQCSA-N 0 0 208.257 1.714 10 0 BDAERN O[C@@H]1c2ccccc2C[C@H]1C[NH+]1CCOCC1 ZINC000169051715 345835232 /nfs/dbraw/zinc/83/52/32/345835232.db2.gz VUKIZLODRYPRCM-JSGCOSHPSA-N 0 0 233.311 1.225 10 0 BDAERN COc1ccc2[nH]c3c(c2c1)CCOC3=O ZINC000034485107 345835713 /nfs/dbraw/zinc/83/57/13/345835713.db2.gz ONCLLVXAPPHDIG-UHFFFAOYSA-N 0 0 217.224 1.889 10 0 BDAERN Cc1cc(F)ccc1[C@@H](O)CC1OCCO1 ZINC000235775721 345867808 /nfs/dbraw/zinc/86/78/08/345867808.db2.gz PUFXEKZAYGPWFW-NSHDSACASA-N 0 0 226.247 1.931 10 0 BDAERN O=Cc1ccc(N2CCC[C@@H](O)CC2)s1 ZINC000306749870 537916996 /nfs/dbraw/zinc/91/69/96/537916996.db2.gz IGUHMLGNWXFMAW-SECBINFHSA-N 0 0 225.313 1.912 10 0 BDAERN COC(=O)[C@]1(C(C)C)O[C@]12C[C@@H](C)[C@H]2C 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/nfs/dbraw/zinc/16/96/64/348169664.db2.gz IWCKAEUMRJMMBH-ZCFIWIBFSA-N 0 0 224.041 1.850 10 0 BDAERN CC(C)C(=O)NC1CCC2(CC1)C[NH2+]CCO2 ZINC000725244453 537998653 /nfs/dbraw/zinc/99/86/53/537998653.db2.gz UMCUWTBENOWRDA-UHFFFAOYSA-N 0 0 240.347 1.060 10 0 BDAERN CC(=O)NC[C@@H]1CCNc2ccccc21 ZINC000616571448 348201175 /nfs/dbraw/zinc/20/11/75/348201175.db2.gz LICJSTXQLSZIMQ-JTQLQIEISA-N 0 0 204.273 1.722 10 0 BDAERN CC(=O)OCc1cc(C=O)ccc1OC(C)=O ZINC000222130436 348209212 /nfs/dbraw/zinc/20/92/12/348209212.db2.gz XANKGCPFXALFED-UHFFFAOYSA-N 0 0 236.223 1.488 10 0 BDAERN COc1ccc2c(cc3c(=O)[nH]cnn32)c1 ZINC000223962964 348248318 /nfs/dbraw/zinc/24/83/18/348248318.db2.gz BVYOEWGHYHGTBQ-UHFFFAOYSA-N 0 0 215.212 1.184 10 0 BDAERN C[NH+]1CCC(NC2N=NC(=S)S2)CC1 ZINC000037267641 348296233 /nfs/dbraw/zinc/29/62/33/348296233.db2.gz AEUBNGPAQOYONM-UHFFFAOYSA-N 0 0 230.362 1.333 10 0 BDAERN COC(=O)[C@H](O)[C@H]1C[C@H](C)C[C@H](C)C1 ZINC000251670223 362896350 /nfs/dbraw/zinc/89/63/50/362896350.db2.gz 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349998252 /nfs/dbraw/zinc/99/82/52/349998252.db2.gz SLCMLQFGOIVQOX-SECBINFHSA-N 0 0 228.255 1.845 10 0 BDAERN N#Cc1cnnc(N2CCC[C@H]2CCCO)c1 ZINC000396912414 349989469 /nfs/dbraw/zinc/98/94/69/349989469.db2.gz QBOCIEGOLZFSAN-NSHDSACASA-N 0 0 232.287 1.090 10 0 BDAERN Cc1ccoc1C(=O)N1C[C@@H](F)C[C@H]1CO ZINC000334539789 179503973 /nfs/dbraw/zinc/50/39/73/179503973.db2.gz VXKWTZHKNWEAGI-IUCAKERBSA-N 0 0 227.235 1.133 10 0 BDAERN CC(O)=CC(=O)COCc1ccccc1 ZINC000197946783 348536976 /nfs/dbraw/zinc/53/69/76/348536976.db2.gz MXQSHDZHEJAGGC-UHFFFAOYSA-N 0 0 206.241 1.751 10 0 BDAERN CCOC(=O)c1cc(-c2c[nH]nc2C)[nH]n1 ZINC000596645376 348603585 /nfs/dbraw/zinc/60/35/85/348603585.db2.gz ABEXCOSSFUGIIJ-UHFFFAOYSA-N 0 0 220.232 1.285 10 0 BDAERN Cc1cnc(Sc2ncccc2N)nc1 ZINC000042404289 179645366 /nfs/dbraw/zinc/64/53/66/179645366.db2.gz NEAYNFUUKSZSLV-UHFFFAOYSA-N 0 0 218.285 1.913 10 0 BDAERN COC(=O)[C@@H]1O[C@]12CCC[C@H](OC)CC2 ZINC000669383759 538009782 /nfs/dbraw/zinc/00/97/82/538009782.db2.gz 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1.665 10 0 BDAERN CCOC(=O)[C@@H]1O[C@]12C[C@@H]1CC[C@@H](C1)C2 ZINC000669383917 538014308 /nfs/dbraw/zinc/01/43/08/538014308.db2.gz XXHSFKFWOXSEIF-MIZYBKAJSA-N 0 0 210.273 1.897 10 0 BDAERN C[C@@H]1CC[C@@H]2[NH2+][C@H](C(=O)[O-])CS[C@H]2C1 ZINC000251836689 362932446 /nfs/dbraw/zinc/93/24/46/362932446.db2.gz NVHOJINJNYRDAH-XGEHTFHBSA-N 0 0 215.318 1.333 10 0 BDAERN C[NH2+][C@H](C)C(=O)N[C@H](C)Cc1ccsc1 ZINC000054076606 348879368 /nfs/dbraw/zinc/87/93/68/348879368.db2.gz XWPYFVHKYLPCRK-RKDXNWHRSA-N 0 0 226.345 1.403 10 0 BDAERN CCOC(=O)[C@@H](CC(=O)C1CC1)C(=O)CC ZINC000725247912 538015385 /nfs/dbraw/zinc/01/53/85/538015385.db2.gz CWOJTBGXULXPQH-VIFPVBQESA-N 0 0 226.272 1.514 10 0 BDAERN CCOC(=O)[C@H](CC(=O)C(F)F)C(=O)CC ZINC000725248609 538016920 /nfs/dbraw/zinc/01/69/20/538016920.db2.gz YGWXZSHEJFCCGK-ZCFIWIBFSA-N 0 0 236.214 1.369 10 0 BDAERN Cc1noc2nc(C(F)(F)F)cc(NN)c12 ZINC000669384576 538017058 /nfs/dbraw/zinc/01/70/58/538017058.db2.gz YHVAJPSIHJYTBU-UHFFFAOYSA-N 0 0 232.165 1.836 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12C[C@@H](C)O[C@H]2C ZINC000669384573 538016751 /nfs/dbraw/zinc/01/67/51/538016751.db2.gz YFYBWQBYSGMCLD-MKHNBGRSSA-N 0 0 214.261 1.275 10 0 BDAERN CCn1ccnc1-c1cnn(C2CC2)c1N ZINC000669385060 538019397 /nfs/dbraw/zinc/01/93/97/538019397.db2.gz VXRWBDNSYVPQAW-UHFFFAOYSA-N 0 0 217.276 1.684 10 0 BDAERN O=C(CC1CC1)N1CCC(O)(C2CC2)CC1 ZINC000669385090 538019477 /nfs/dbraw/zinc/01/94/77/538019477.db2.gz XFSGVULVIPVPTB-UHFFFAOYSA-N 0 0 223.316 1.550 10 0 BDAERN COC1CCC(n2ncc(N)c2C)CC1 ZINC000725249270 538020180 /nfs/dbraw/zinc/02/01/80/538020180.db2.gz UPHSONYIINLUTI-UHFFFAOYSA-N 0 0 209.293 1.904 10 0 BDAERN COC(=O)[C@@H](CC(C)C)n1ccc(N)n1 ZINC000725249502 538020916 /nfs/dbraw/zinc/02/09/16/538020916.db2.gz ITGWAEOBGMAKNN-MRVPVSSYSA-N 0 0 211.265 1.226 10 0 BDAERN Nc1cc(Br)c(=O)n(C2CCC2)c1 ZINC000725249695 538021696 /nfs/dbraw/zinc/02/16/96/538021696.db2.gz ACONWOAJXREBCZ-UHFFFAOYSA-N 0 0 243.104 1.918 10 0 BDAERN Cc1cnn(CCNc2cncc(Cl)n2)c1 ZINC000108948993 179740358 /nfs/dbraw/zinc/74/03/58/179740358.db2.gz XRTXXASLRUKUNU-UHFFFAOYSA-N 0 0 237.694 1.747 10 0 BDAERN Cc1cnc(Cn2cccc(N)c2=O)s1 ZINC000725250012 538022510 /nfs/dbraw/zinc/02/25/10/538022510.db2.gz QBKKYBASIVMRAL-UHFFFAOYSA-N 0 0 221.285 1.244 10 0 BDAERN Nc1cnn(Cc2cc(F)ccc2Cl)n1 ZINC000725250224 538024765 /nfs/dbraw/zinc/02/47/65/538024765.db2.gz BWSPOWOGPAIURA-UHFFFAOYSA-N 0 0 226.642 1.701 10 0 BDAERN C/C=C\C(=O)Nc1cnc(N)c(OC)c1 ZINC000616572482 349066296 /nfs/dbraw/zinc/06/62/96/349066296.db2.gz NKTADJIFDMBCRN-ARJAWSKDSA-N 0 0 207.233 1.187 10 0 BDAERN CC[C@@H](C)[N@@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000248374798 349126669 /nfs/dbraw/zinc/12/66/69/349126669.db2.gz UDLJZDAORWKLIU-CHWSQXEVSA-N 0 0 237.347 1.691 10 0 BDAERN NC(=O)c1nc(C(F)(F)F)ccc1F ZINC000616579167 349134353 /nfs/dbraw/zinc/13/43/53/349134353.db2.gz ATIZOSYQXUZHTD-UHFFFAOYSA-N 0 0 208.114 1.338 10 0 BDAERN Cc1csc(=O)n1Cc1ccccc1N ZINC000034670349 179763667 /nfs/dbraw/zinc/76/36/67/179763667.db2.gz PCVKSRKNKIVSQI-UHFFFAOYSA-N 0 0 220.297 1.849 10 0 BDAERN Nc1cnn(Cc2cccc(F)c2F)n1 ZINC000725250455 538025822 /nfs/dbraw/zinc/02/58/22/538025822.db2.gz JAAUXNDMLCQVCH-UHFFFAOYSA-N 0 0 210.187 1.187 10 0 BDAERN Nc1cnn([C@H]2CCOC3(CCC3)C2)n1 ZINC000725251323 538029199 /nfs/dbraw/zinc/02/91/99/538029199.db2.gz ZBKGNKMBHIFRJL-QMMMGPOBSA-N 0 0 208.265 1.135 10 0 BDAERN Nc1cnn(CCOC2CCCCC2)n1 ZINC000725251312 538029883 /nfs/dbraw/zinc/02/98/83/538029883.db2.gz YYPMILUHSJVBKC-UHFFFAOYSA-N 0 0 210.281 1.210 10 0 BDAERN Cc1[nH]nc(C(=O)N2CCCCCC2)c1N ZINC000050305290 179814278 /nfs/dbraw/zinc/81/42/78/179814278.db2.gz MVXWCNOFZIBWJQ-UHFFFAOYSA-N 0 0 222.292 1.317 10 0 BDAERN CCS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000616581223 349261160 /nfs/dbraw/zinc/26/11/60/349261160.db2.gz KEJMARSLUMYEDJ-RKDXNWHRSA-N 0 0 247.360 1.720 10 0 BDAERN O=CN1CCc2c1cccc2Br ZINC000167866005 349270670 /nfs/dbraw/zinc/27/06/70/349270670.db2.gz OBESUZSMJMVYSX-UHFFFAOYSA-N 0 0 226.073 1.968 10 0 BDAERN CCC(=O)c1cnn(-c2cn(C)cn2)c1 ZINC000725253469 538038049 /nfs/dbraw/zinc/03/80/49/538038049.db2.gz LSCNCJUJQQPURN-UHFFFAOYSA-N 0 0 204.233 1.199 10 0 BDAERN C[C@H]1CCN(c2nsnc2Cl)C[C@H]1O ZINC000299901755 349334845 /nfs/dbraw/zinc/33/48/45/349334845.db2.gz BPBAFYOJCSNIMA-NTSWFWBYSA-N 0 0 233.724 1.399 10 0 BDAERN CC(=O)c1ccc(N2CC[C@@H](C)[C@H](O)C2)nc1 ZINC000299900929 349314053 /nfs/dbraw/zinc/31/40/53/349314053.db2.gz BCLNIZLEFDGVDZ-BXKDBHETSA-N 0 0 234.299 1.491 10 0 BDAERN Cc1nc(-c2cccc(F)c2)cc(=O)n1C ZINC000039109958 179866386 /nfs/dbraw/zinc/86/63/86/179866386.db2.gz RAPJUNLVANITRY-UHFFFAOYSA-N 0 0 218.231 1.895 10 0 BDAERN Cc1nc(C)c(F)c(N[C@@H]2CCCOC2)n1 ZINC000336700686 179916070 /nfs/dbraw/zinc/91/60/70/179916070.db2.gz NPMNPGBHGFZRIX-SECBINFHSA-N 0 0 225.267 1.823 10 0 BDAERN CC(=O)N1c2ccccc2NC[C@H]1c1nc[nH]n1 ZINC000616585704 349379944 /nfs/dbraw/zinc/37/99/44/349379944.db2.gz UEEGEMOTAKJEAG-NSHDSACASA-N 0 0 243.270 1.324 10 0 BDAERN COC(=O)Cn1ccc2c1cccc2N ZINC000070569140 350022037 /nfs/dbraw/zinc/02/20/37/350022037.db2.gz UCEZCJIFSUDAIU-UHFFFAOYSA-N 0 0 204.229 1.397 10 0 BDAERN Cn1ccnc1[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000087926644 191000079 /nfs/dbraw/zinc/00/00/79/191000079.db2.gz JDETYAZMJPLWGW-DTWKUNHWSA-N 0 0 208.261 1.779 10 0 BDAERN CCCCCNS(=O)(=O)NC1CCCC1 ZINC000062104463 191000907 /nfs/dbraw/zinc/00/09/07/191000907.db2.gz LWXIGFYXIOQAOE-UHFFFAOYSA-N 0 0 234.365 1.543 10 0 BDAERN C[C@@H]1C[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CO1 ZINC000402221654 350076035 /nfs/dbraw/zinc/07/60/35/350076035.db2.gz PYBVCSXWWMJVNI-KAMPLNKDSA-N 0 0 209.289 1.326 10 0 BDAERN CC(C)[C@H](C)NC(=O)Nc1ccn(C)n1 ZINC000072063411 191004565 /nfs/dbraw/zinc/00/45/65/191004565.db2.gz OHJOFDAYISNGCC-QMMMGPOBSA-N 0 0 210.281 1.586 10 0 BDAERN CCCc1c(N)n(C(C)C)nc1C(=O)OC ZINC000725254698 538048531 /nfs/dbraw/zinc/04/85/31/538048531.db2.gz RWCXLJHRKFOGEG-UHFFFAOYSA-N 0 0 225.292 1.785 10 0 BDAERN OC[C@@H]1CCN(c2nsnc2Cl)C1 ZINC000159407746 350110573 /nfs/dbraw/zinc/11/05/73/350110573.db2.gz JCDXIQGIKDCJCW-RXMQYKEDSA-N 0 0 219.697 1.010 10 0 BDAERN Cc1nc(N)sc1SCCC(=O)N(C)C ZINC000037898058 180000673 /nfs/dbraw/zinc/00/06/73/180000673.db2.gz JNJVMZYFYVBXLE-UHFFFAOYSA-N 0 0 245.373 1.604 10 0 BDAERN Cc1nc2[nH]ccc2c(NC(C)(C)O)n1 ZINC000027901448 180016147 /nfs/dbraw/zinc/01/61/47/180016147.db2.gz SMLGJUCUHLZBNU-UHFFFAOYSA-N 0 0 206.249 1.407 10 0 BDAERN Cn1cc(Br)c(Cl)cc1=O ZINC000218515094 350095019 /nfs/dbraw/zinc/09/50/19/350095019.db2.gz FPAVPKYINGLQCE-UHFFFAOYSA-N 0 0 222.469 1.801 10 0 BDAERN Cc1nc([C@@H](C)N[C@H](C)C(N)=O)c(C)s1 ZINC000035792568 180037434 /nfs/dbraw/zinc/03/74/34/180037434.db2.gz CXJBNEHEFSTLOX-PHDIDXHHSA-N 0 0 227.333 1.284 10 0 BDAERN Cc1nc([C@H](N)c2c(F)cccc2F)no1 ZINC000036762281 180052482 /nfs/dbraw/zinc/05/24/82/180052482.db2.gz KAAASRNAGZSCOW-SECBINFHSA-N 0 0 225.198 1.704 10 0 BDAERN Cc1nc([C@H]2CCOC2)nc(N)c1C(C)C ZINC000061687562 180057166 /nfs/dbraw/zinc/05/71/66/180057166.db2.gz VHAKMPMSXQIDDV-VIFPVBQESA-N 0 0 221.304 1.995 10 0 BDAERN Cc1nc2c(ncnc2Br)n1C ZINC000082359430 180061725 /nfs/dbraw/zinc/06/17/25/180061725.db2.gz QIANOOLCDQMXDT-UHFFFAOYSA-N 0 0 227.065 1.434 10 0 BDAERN CCOCC1(C)CC[NH+]([C@H](CC)C(=O)[O-])CC1 ZINC000409429496 350133665 /nfs/dbraw/zinc/13/36/65/350133665.db2.gz HOHOBZCXUSALGW-LLVKDONJSA-N 0 0 243.347 1.988 10 0 BDAERN Cc1nc2cc3[nH]c(=O)[nH]c3cc2s1 ZINC000201086834 180087840 /nfs/dbraw/zinc/08/78/40/180087840.db2.gz WEPHYSSJGFQXMM-UHFFFAOYSA-N 0 0 205.242 1.774 10 0 BDAERN CC(C)C(O)=C1COC2(CCCC2)C1=O ZINC000725257165 538062088 /nfs/dbraw/zinc/06/20/88/538062088.db2.gz JOSZPLKQJNKMRD-VIFPVBQESA-N 0 0 210.273 1.740 10 0 BDAERN CC(C)CCn1nnc(N)c1-c1ccnn1C ZINC000725256957 538062249 /nfs/dbraw/zinc/06/22/49/538062249.db2.gz DTKRAVMGVWANSM-UHFFFAOYSA-N 0 0 234.307 1.307 10 0 BDAERN Cc1ncc(C(=O)N[C@@H]2C[C@@H]2C)c(C)n1 ZINC000180245281 180133381 /nfs/dbraw/zinc/13/33/81/180133381.db2.gz LJSFTKOZGIZLNB-QUBYGPBYSA-N 0 0 205.261 1.232 10 0 BDAERN CO[C@@H](C)C(=O)C1=C(O)CCC(C)(C)C1 ZINC000725257640 538064885 /nfs/dbraw/zinc/06/48/85/538064885.db2.gz UIRUJDZXVZDYFN-IUCAKERBSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1ncc(C(=O)N2CC(=O)CC2(C)C)s1 ZINC000336295111 180125031 /nfs/dbraw/zinc/12/50/31/180125031.db2.gz ABBVMWGDTFTBER-UHFFFAOYSA-N 0 0 238.312 1.645 10 0 BDAERN Cc1ncc(CO)cc1Br ZINC000088314995 180159514 /nfs/dbraw/zinc/15/95/14/180159514.db2.gz KNZHIXOSCFEQEX-UHFFFAOYSA-N 0 0 202.051 1.645 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)Cc1ccco1 ZINC000038095137 180164294 /nfs/dbraw/zinc/16/42/94/180164294.db2.gz IGRBZZNYOGUCRE-UHFFFAOYSA-N 0 0 245.282 1.837 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCC(C)(C)C ZINC000040494537 180164309 /nfs/dbraw/zinc/16/43/09/180164309.db2.gz RGVVRHLBXRIEAU-UHFFFAOYSA-N 0 0 221.304 1.748 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1cnoc1 ZINC000061685106 180164377 /nfs/dbraw/zinc/16/43/77/180164377.db2.gz WHXLDWPXFRMSAZ-UHFFFAOYSA-N 0 0 218.216 1.213 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000038095144 180164617 /nfs/dbraw/zinc/16/46/17/180164617.db2.gz WLFLGZRRXZPHPU-JOYOIKCWSA-N 0 0 249.314 1.270 10 0 BDAERN CO[C@@H](C)C(=O)C1=C(O)CCC2(CC2)C1 ZINC000725257729 538067885 /nfs/dbraw/zinc/06/78/85/538067885.db2.gz WNVKBFYDWHTFFO-DTWKUNHWSA-N 0 0 210.273 1.740 10 0 BDAERN CC[C@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257778 538068127 /nfs/dbraw/zinc/06/81/27/538068127.db2.gz WIIGIATXOUTUIB-ZETCQYMHSA-N 0 0 220.280 1.232 10 0 BDAERN Cn1ccs/c1=N\C(=O)C1(N)CCCCC1 ZINC000237918796 191072149 /nfs/dbraw/zinc/07/21/49/191072149.db2.gz OHNFSWQOURIBTO-RAXLEYEMSA-N 0 0 239.344 1.176 10 0 BDAERN CCOC(=O)Cc1nc([C@@H](C)[NH3+])sc1C ZINC000315720078 350201150 /nfs/dbraw/zinc/20/11/50/350201150.db2.gz YUIKLBOVUZPRTL-ZCFIWIBFSA-N 0 0 228.317 1.577 10 0 BDAERN NN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000059688604 350212900 /nfs/dbraw/zinc/21/29/00/350212900.db2.gz MHTDWNYCYNHBQV-UHFFFAOYSA-N 0 0 245.248 1.701 10 0 BDAERN Cc1nccc(CNC(=O)c2ccccc2N)n1 ZINC000038038227 180188013 /nfs/dbraw/zinc/18/80/13/180188013.db2.gz OKOXBASVYHNIPA-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN O[C@H]1CCCC[C@H]1Nc1nccc2nccnc21 ZINC000621261114 350224831 /nfs/dbraw/zinc/22/48/31/350224831.db2.gz CXSRVJKWUWKILU-KOLCDFICSA-N 0 0 244.298 1.740 10 0 BDAERN CC(C)OCCCNC(=O)N[C@H]1C[C@@H]1C ZINC000075982228 350247948 /nfs/dbraw/zinc/24/79/48/350247948.db2.gz XPBSAVFPOLSJFG-UWVGGRQHSA-N 0 0 214.309 1.509 10 0 BDAERN CC(=O)[C@H]1CCC(=O)N1Cc1ccccc1 ZINC000146727709 191088956 /nfs/dbraw/zinc/08/89/56/191088956.db2.gz FIFRJJLOOYYYOZ-GFCCVEGCSA-N 0 0 217.268 1.767 10 0 biogenic BDAERN Cc1nnc(Sc2ccc(N)nc2)s1 ZINC000037668765 350286409 /nfs/dbraw/zinc/28/64/09/350286409.db2.gz WSNUKCMXBRKKDM-UHFFFAOYSA-N 0 0 224.314 1.975 10 0 BDAERN Cc1nccn1CCNc1ccc(C(N)=O)cc1 ZINC000049329814 180261616 /nfs/dbraw/zinc/26/16/16/180261616.db2.gz ZLVULXJIVXBGEZ-UHFFFAOYSA-N 0 0 244.298 1.403 10 0 BDAERN CCOC(=O)c1cn2cc(C)ncc2n1 ZINC000034415348 350265737 /nfs/dbraw/zinc/26/57/37/350265737.db2.gz USIGGTZNUUMWDU-UHFFFAOYSA-N 0 0 205.217 1.214 10 0 BDAERN Cc1nccn1Cc1cc2c(cc1N)OCCO2 ZINC000037065324 180270098 /nfs/dbraw/zinc/27/00/98/180270098.db2.gz JEAXGWIFJNPTSQ-UHFFFAOYSA-N 0 0 245.282 1.593 10 0 BDAERN Cc1nccn1[C@@H](C)C(=O)Nc1cccc(N)c1 ZINC000022213442 180271613 /nfs/dbraw/zinc/27/16/13/180271613.db2.gz KSNDEXTUYJMVMG-VIFPVBQESA-N 0 0 244.298 1.973 10 0 BDAERN CN(CC(F)(F)F)c1ccc(N)nc1 ZINC000037664004 350286366 /nfs/dbraw/zinc/28/63/66/350286366.db2.gz CDDPYDSZDJMAPA-UHFFFAOYSA-N 0 0 205.183 1.662 10 0 BDAERN Cc1ncn(CC[C@@H]([NH2+]C2CC2)C(=O)[O-])c1C ZINC000062538630 180287531 /nfs/dbraw/zinc/28/75/31/180287531.db2.gz JLESHZOVVXNLAF-LLVKDONJSA-N 0 0 237.303 1.095 10 0 BDAERN O[C@@H]1CCCCC[C@H]1NCC(F)(F)F ZINC000037883279 350289976 /nfs/dbraw/zinc/28/99/76/350289976.db2.gz SHFQIDITPULFIA-HTQZYQBOSA-N 0 0 211.227 1.832 10 0 BDAERN Cn1[nH]c(=O)c2cccc(Br)c21 ZINC000223835147 350292875 /nfs/dbraw/zinc/29/28/75/350292875.db2.gz PRWSWNYUZPTFCF-UHFFFAOYSA-N 0 0 227.061 1.629 10 0 BDAERN CCN1CCO[C@](O)(c2ccccc2)[C@@H]1C ZINC000039650450 350344728 /nfs/dbraw/zinc/34/47/28/350344728.db2.gz KUUJFIZDDLCPNF-AAEUAGOBSA-N 0 0 221.300 1.572 10 0 BDAERN Cc1ncnn1-c1ccc(N)c(Cl)c1 ZINC000082656033 180296384 /nfs/dbraw/zinc/29/63/84/180296384.db2.gz RACDBCPYNZCRKQ-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1nn(-c2ccc(Cl)nn2)c(N)c1Cl ZINC000043664912 180329065 /nfs/dbraw/zinc/32/90/65/180329065.db2.gz VMOBTADOQLZPAY-UHFFFAOYSA-N 0 0 244.085 1.860 10 0 BDAERN Cc1nn(-c2cccc(F)c2)c2[nH]nc(N)c12 ZINC000111616612 180329089 /nfs/dbraw/zinc/32/90/89/180329089.db2.gz CCAQCYPKTNIWJK-UHFFFAOYSA-N 0 0 231.234 1.778 10 0 BDAERN Cc1nn(-c2ccccc2)c(C)c1[C@H]([NH3+])C(=O)[O-] ZINC000053994350 180329205 /nfs/dbraw/zinc/32/92/05/180329205.db2.gz OIJFNOQQIHSLGF-LBPRGKRZSA-N 0 0 245.282 1.574 10 0 BDAERN CN(C)C(=O)c1cc(F)c(N)c(F)c1 ZINC000063004524 350377783 /nfs/dbraw/zinc/37/77/83/350377783.db2.gz MIJGVSFRIPQZAD-UHFFFAOYSA-N 0 0 200.188 1.249 10 0 BDAERN Cc1nn(-c2ccccn2)c2[nH]nc(N)c12 ZINC000082613504 180331043 /nfs/dbraw/zinc/33/10/43/180331043.db2.gz KHWCEVFIVUEZSH-UHFFFAOYSA-N 0 0 214.232 1.034 10 0 BDAERN Cc1nn(C)c(C)c1NC[C@@H]1CCOC1 ZINC000020135387 180343648 /nfs/dbraw/zinc/34/36/48/180343648.db2.gz DKBLJYHBRMSKDD-JTQLQIEISA-N 0 0 209.293 1.485 10 0 BDAERN Cc1nn(C)c(C)c1NCc1cncnc1 ZINC000054767095 180344301 /nfs/dbraw/zinc/34/43/01/180344301.db2.gz NHLOPHUEYSBZJC-UHFFFAOYSA-N 0 0 217.276 1.439 10 0 BDAERN Cc1nn(C)c(C)c1N[C@@H](C)c1cc[nH]n1 ZINC000037906819 180344622 /nfs/dbraw/zinc/34/46/22/180344622.db2.gz LUVGCRZTMRXBFV-ZETCQYMHSA-N 0 0 219.292 1.933 10 0 BDAERN Cc1nn(C)c(OC[C@H]2CCCCO2)c1N ZINC000036749539 180360250 /nfs/dbraw/zinc/36/02/50/180360250.db2.gz CVMPKXVDMRNICV-SECBINFHSA-N 0 0 225.292 1.259 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](C(=O)[O-])[NH+]1CCCC1 ZINC000021949355 180348884 /nfs/dbraw/zinc/34/88/84/180348884.db2.gz VVVTZZKIYZMIQN-LLVKDONJSA-N 0 0 237.303 1.258 10 0 BDAERN Cc1ccc(N[C@@H](C)[C@@H]2CCCO2)nn1 ZINC000041045103 350407955 /nfs/dbraw/zinc/40/79/55/350407955.db2.gz SNZHNEQSJKLHNQ-UWVGGRQHSA-N 0 0 207.277 1.764 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](C)Nc1cn[nH]c1 ZINC000045169795 180350093 /nfs/dbraw/zinc/35/00/93/180350093.db2.gz SYXBFIWWCMFPEJ-ZETCQYMHSA-N 0 0 219.292 1.933 10 0 BDAERN Cc1nn(C)c(N(C)CC2CCC2)c1N ZINC000061455883 180352225 /nfs/dbraw/zinc/35/22/25/180352225.db2.gz SPTZMPIFKGBGMW-UHFFFAOYSA-N 0 0 208.309 1.547 10 0 BDAERN Cc1nn(C)c(N(C)Cc2cccnc2)c1N ZINC000036771209 180353240 /nfs/dbraw/zinc/35/32/40/180353240.db2.gz PCGSEXDDCJYQIN-UHFFFAOYSA-N 0 0 231.303 1.342 10 0 BDAERN Cc1nn(C)c(N2CCCC[C@H]2C)c1C[NH3+] ZINC000020469567 180354618 /nfs/dbraw/zinc/35/46/18/180354618.db2.gz UEOIVDKLRCYMSL-SECBINFHSA-N 0 0 222.336 1.566 10 0 BDAERN Cc1nn(C)c(N2CCc3ccccc3C2)c1N ZINC000036748942 180357075 /nfs/dbraw/zinc/35/70/75/180357075.db2.gz LPWLORDMJHRRIO-UHFFFAOYSA-N 0 0 242.326 1.873 10 0 BDAERN Cc1nn(C)c(OCCOc2ccccc2)c1N ZINC000036749519 180360572 /nfs/dbraw/zinc/36/05/72/180360572.db2.gz SFMQDFXSBOOYTQ-UHFFFAOYSA-N 0 0 247.298 1.769 10 0 BDAERN C[C@H](C(=O)NC[C@@H]1CCCC[C@@H]1O)C1CC1 ZINC000148036326 191102487 /nfs/dbraw/zinc/10/24/87/191102487.db2.gz UDCVQBNVKWBRAK-DLOVCJGASA-N 0 0 225.332 1.700 10 0 BDAERN Cc1nn(C)c(C)c1CNC(=O)N[C@H]1C[C@H]1C ZINC000173493074 180338395 /nfs/dbraw/zinc/33/83/95/180338395.db2.gz WSZMOPSZNMTYQN-HQJQHLMTSA-N 0 0 236.319 1.245 10 0 BDAERN CS[C@@H]1CCC[C@@H]1NC(=O)C(F)F ZINC000226404145 350428384 /nfs/dbraw/zinc/42/83/84/350428384.db2.gz MXNKOVJOTHWEOY-NTSWFWBYSA-N 0 0 209.261 1.652 10 0 BDAERN CCOC(=O)c1nn(C(C)C)c(N)c1COC ZINC000725265394 538093267 /nfs/dbraw/zinc/09/32/67/538093267.db2.gz WPBCBKDUEQGZNP-UHFFFAOYSA-N 0 0 241.291 1.369 10 0 BDAERN CC(C)C(=O)N[C@H]1COc2ccccc21 ZINC000058725910 350486796 /nfs/dbraw/zinc/48/67/96/350486796.db2.gz MSCJXBWSNAFORE-JTQLQIEISA-N 0 0 205.257 1.892 10 0 BDAERN Cc1nn([C@@H]2CCCC[C@@H]2O)c(N)c1Cl ZINC000054599869 180392237 /nfs/dbraw/zinc/39/22/37/180392237.db2.gz BYCQHYGGYLFDGX-SFYZADRCSA-N 0 0 229.711 1.903 10 0 BDAERN Cc1nn([C@H]2CCCC[C@@H]2O)c(C)c1N ZINC000054600258 180393087 /nfs/dbraw/zinc/39/30/87/180393087.db2.gz RZJDZMDIJXAHKW-UWVGGRQHSA-N 0 0 209.293 1.558 10 0 BDAERN CN1C(=S)N=NC1Cc1ccncc1 ZINC000228195259 350532931 /nfs/dbraw/zinc/53/29/31/350532931.db2.gz YPBSUGWKRWVTAE-UHFFFAOYSA-N 0 0 206.274 1.090 10 0 BDAERN CC(C)N1C(=S)N=NC1C(C)(C)CO ZINC000228203965 350533793 /nfs/dbraw/zinc/53/37/93/350533793.db2.gz NZTMMKKVIQPABB-UHFFFAOYSA-N 0 0 215.322 1.418 10 0 BDAERN CC(C)Cn1cnnc1-c1cnns1 ZINC000228240471 350534673 /nfs/dbraw/zinc/53/46/73/350534673.db2.gz MZLCENMGCGOOTB-UHFFFAOYSA-N 0 0 209.278 1.453 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cccnn1 ZINC000725266422 538095347 /nfs/dbraw/zinc/09/53/47/538095347.db2.gz WJBYMKOWORQPFP-UHFFFAOYSA-N 0 0 247.258 1.217 10 0 BDAERN COC(=O)[C@H]1Cc2cc(OC)c(OC)cc2O1 ZINC000725266469 538095378 /nfs/dbraw/zinc/09/53/78/538095378.db2.gz XLROANHAYUWLLO-LLVKDONJSA-N 0 0 238.239 1.180 10 0 BDAERN CC(C)[C@@H]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000231017006 350569631 /nfs/dbraw/zinc/56/96/31/350569631.db2.gz AYKWHOPOHZUELF-RKDXNWHRSA-N 0 0 205.323 1.490 10 0 BDAERN Nc1ccc(Cl)nc1SCCO ZINC000228450615 350542765 /nfs/dbraw/zinc/54/27/65/350542765.db2.gz MVHGPVSMDNBLCF-UHFFFAOYSA-N 0 0 204.682 1.402 10 0 BDAERN Cc1nnc(N[C@H](C)C(N)=O)c2ccccc12 ZINC000035149186 180436314 /nfs/dbraw/zinc/43/63/14/180436314.db2.gz MZOJLAXBHZYZHE-MRVPVSSYSA-N 0 0 230.271 1.224 10 0 BDAERN CC(C)(CO)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000386330453 362967852 /nfs/dbraw/zinc/96/78/52/362967852.db2.gz VKOCGKSYJDFJLU-JGPRNRPPSA-N 0 0 225.332 1.557 10 0 BDAERN Cc1nnc(NC[C@@H](C)O)c2ccccc12 ZINC000035121147 180433561 /nfs/dbraw/zinc/43/35/61/180433561.db2.gz AJXYDXWLSNWBMB-MRVPVSSYSA-N 0 0 217.272 1.731 10 0 BDAERN OCCN1c2ccccc2CC[C@H]1c1c[nH]cn1 ZINC000616595949 350614433 /nfs/dbraw/zinc/61/44/33/350614433.db2.gz YYMDEGOQSXKUOQ-AWEZNQCLSA-N 0 0 243.310 1.896 10 0 BDAERN CNc1ccc([C@@H]2COCCN(C(C)=O)C2)cc1 ZINC000616596764 350637276 /nfs/dbraw/zinc/63/72/76/350637276.db2.gz BMMRVCINTREICF-ZDUSSCGKSA-N 0 0 248.326 1.691 10 0 BDAERN CNc1ccccc1[C@@H]1COCC[N@H+](C)C1 ZINC000616598112 350654894 /nfs/dbraw/zinc/65/48/94/350654894.db2.gz OSWAGHRVSGQCQU-NSHDSACASA-N 0 0 220.316 1.774 10 0 BDAERN Cc1cc(-c2nn[nH]n2)cc([N+](=O)[O-])c1 ZINC000095210802 350656667 /nfs/dbraw/zinc/65/66/67/350656667.db2.gz CKFGGQPKYROGJU-UHFFFAOYSA-N 0 0 205.177 1.083 10 0 BDAERN C[C@H](c1cc(O)cc(O)c1)N1CCOCC1 ZINC000235171267 350712548 /nfs/dbraw/zinc/71/25/48/350712548.db2.gz JEUYLLXECDACRL-SECBINFHSA-N 0 0 223.272 1.491 10 0 BDAERN CC(=O)c1cnn([C@@H]2CCC[C@H]2O)c1C ZINC000054599593 350751689 /nfs/dbraw/zinc/75/16/89/350751689.db2.gz DGQUKQNNIXDYEL-GHMZBOCLSA-N 0 0 208.261 1.480 10 0 BDAERN CC(C)N1CCCOC[C@@H]1OC(F)(F)F ZINC000616599968 350777708 /nfs/dbraw/zinc/77/77/08/350777708.db2.gz UFWQMRBTIUJURP-QMMMGPOBSA-N 0 0 227.226 1.980 10 0 BDAERN O=c1[nH]c2c(s1)COc1ccccc1-2 ZINC000034669982 350779508 /nfs/dbraw/zinc/77/95/08/350779508.db2.gz UQYOOLKPGYENTH-UHFFFAOYSA-N 0 0 205.238 1.996 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350928651 /nfs/dbraw/zinc/92/86/51/350928651.db2.gz LDGHHOIQHJQZDC-GFCCVEGCSA-N 0 0 234.299 1.437 10 0 BDAERN CC(=O)N1CCC[C@H](c2cccc(C(N)=O)c2)C1 ZINC000616620157 350933797 /nfs/dbraw/zinc/93/37/97/350933797.db2.gz GHOFWVOKKRRUMC-ZDUSSCGKSA-N 0 0 246.310 1.511 10 0 BDAERN COC(=O)N1CCC[C@H](c2ccno2)C1 ZINC000616617625 350871380 /nfs/dbraw/zinc/87/13/80/350871380.db2.gz XYUADMSAXXSOFZ-QMMMGPOBSA-N 0 0 210.233 1.620 10 0 BDAERN CCOC(=O)N1CCCCC[C@H]1OC ZINC000616620251 350938147 /nfs/dbraw/zinc/93/81/47/350938147.db2.gz FBUSEHQRMPRLPJ-SECBINFHSA-N 0 0 201.266 1.991 10 0 BDAERN CC(C)OC(=O)N[C@H]1CCCC[C@H]1O ZINC000052003180 350879825 /nfs/dbraw/zinc/87/98/25/350879825.db2.gz VGEBFTAQUZDXDP-DTWKUNHWSA-N 0 0 201.266 1.425 10 0 BDAERN Cc1nscc1C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000179671634 180526467 /nfs/dbraw/zinc/52/64/67/180526467.db2.gz BNKHNZMOSMZOID-WPRPVWTQSA-N 0 0 240.328 1.749 10 0 BDAERN O=C([O-])[C@H](F)[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000250835966 350886461 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CC(C)(C)OCC(=O)N1C[C@H]2CCC[C@H]21 ZINC000334255620 352865687 /nfs/dbraw/zinc/86/56/87/352865687.db2.gz OFQSRFDOONWCMP-NXEZZACHSA-N 0 0 211.305 1.812 10 0 BDAERN COC1CN(c2ccc(C=O)cc2C)C1 ZINC000307694177 352971318 /nfs/dbraw/zinc/97/13/18/352971318.db2.gz ZVEXGWXUNIKZRU-UHFFFAOYSA-N 0 0 205.257 1.643 10 0 BDAERN CC[S@@](=O)Nc1cc(O)ccc1N ZINC000307699689 352975692 /nfs/dbraw/zinc/97/56/92/352975692.db2.gz PFBFVZQNYNVLJC-CYBMUJFWSA-N 0 0 200.263 1.070 10 0 BDAERN Cc1cc(N2CCN(C)CC2)nc(Cl)n1 ZINC000052814195 352983560 /nfs/dbraw/zinc/98/35/60/352983560.db2.gz NQOULLHASCYNNH-UHFFFAOYSA-N 0 0 226.711 1.190 10 0 BDAERN CCOC(=O)[C@@H]1N=CO[C@@H]1c1ccccn1 ZINC000085273876 323941426 /nfs/dbraw/zinc/94/14/26/323941426.db2.gz SMYGZBBOSAFJCS-NXEZZACHSA-N 0 0 220.228 1.113 10 0 BDAERN CC(C)(F)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000306229942 352997943 /nfs/dbraw/zinc/99/79/43/352997943.db2.gz KGLOFLRVOCKAKW-HTQZYQBOSA-N 0 0 203.257 1.154 10 0 BDAERN O=C(N[C@@H]1CCCC12CC2)[C@@H]1CC(F)(F)CN1 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Nc1nn(CO[C@H]2CCCOC2)cc1Cl ZINC000309021327 538110065 /nfs/dbraw/zinc/11/00/65/538110065.db2.gz UXCQHGCOOLADKU-ZETCQYMHSA-N 0 0 231.683 1.272 10 0 BDAERN O[C@H](Cc1ccccc1F)c1cn[nH]c1 ZINC000309050434 538110198 /nfs/dbraw/zinc/11/01/98/538110198.db2.gz PLDJPWYTHGPGPE-LLVKDONJSA-N 0 0 206.220 1.825 10 0 BDAERN C[C@@H]1CCCN(Cc2nnc(Cl)s2)C1=O ZINC000134064947 353259776 /nfs/dbraw/zinc/25/97/76/353259776.db2.gz AZMLANLNJJFUMB-ZCFIWIBFSA-N 0 0 245.735 1.950 10 0 BDAERN CSc1ccc(N2CCC[C@H]2CO)nn1 ZINC000301415624 188232780 /nfs/dbraw/zinc/23/27/80/188232780.db2.gz QSHWEMZFICKRQE-QMMMGPOBSA-N 0 0 225.317 1.160 10 0 BDAERN CC1(C)C(=N)N(O)[C@H](c2ccccc2)N1O ZINC000005686063 188269608 /nfs/dbraw/zinc/26/96/08/188269608.db2.gz ZGFMOHNPKVCHDP-VIFPVBQESA-N 0 0 221.260 1.837 10 0 BDAERN C[C@H]1OC(=O)[C@H]1NC(=O)OCc1ccccc1 ZINC000084710718 188270581 /nfs/dbraw/zinc/27/05/81/188270581.db2.gz RLTDEWWYJHNCEU-SCZZXKLOSA-N 0 0 235.239 1.227 10 0 BDAERN C[C@H]1NCc2cc(Cl)ccc2NC1=O ZINC000090661662 188271252 /nfs/dbraw/zinc/27/12/52/188271252.db2.gz XBMZSWXMCUEZSW-ZCFIWIBFSA-N 0 0 210.664 1.770 10 0 BDAERN CNc1nccn2c(-c3ccccn3)cnc12 ZINC000090505695 188271486 /nfs/dbraw/zinc/27/14/86/188271486.db2.gz IXRVDRDHPKAWLI-UHFFFAOYSA-N 0 0 225.255 1.833 10 0 BDAERN C/C=C/C(=O)NCc1n[nH]c(=O)c2ccccc12 ZINC000005313224 188277821 /nfs/dbraw/zinc/27/78/21/188277821.db2.gz ZLQUULLIAFSECT-GORDUTHDSA-N 0 0 243.266 1.115 10 0 BDAERN CC(=O)NCCNc1ccc(Cl)cc1N ZINC000036746324 188278434 /nfs/dbraw/zinc/27/84/34/188278434.db2.gz QRXMUJQGHPBMOB-UHFFFAOYSA-N 0 0 227.695 1.470 10 0 BDAERN Nc1c[nH]c(C(=O)N2CCCCCC2)c1 ZINC000036860976 188278592 /nfs/dbraw/zinc/27/85/92/188278592.db2.gz RVDXZFVVBRSCOP-UHFFFAOYSA-N 0 0 207.277 1.613 10 0 BDAERN CC(C)[C@H](C(=O)[O-])[NH+]1CCN(C(C)C)CC1 ZINC000036190353 188278620 /nfs/dbraw/zinc/27/86/20/188278620.db2.gz BMEOJHOMTFVZAS-LLVKDONJSA-N 0 0 228.336 1.122 10 0 BDAERN CC(C)(C)[C@H]1C(=O)NC(=O)N1C(C)(C)C ZINC000036420828 188278886 /nfs/dbraw/zinc/27/88/86/188278886.db2.gz 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CC(C)N(C)C(=O)CSc1ccncc1N ZINC000037190177 188287129 /nfs/dbraw/zinc/28/71/29/188287129.db2.gz CMWULRAQHJKNJT-UHFFFAOYSA-N 0 0 239.344 1.623 10 0 BDAERN CC(C)C[C@@H](CC(=O)[O-])[NH+]1CCOCC1 ZINC000070821449 188287287 /nfs/dbraw/zinc/28/72/87/188287287.db2.gz YSYICYJMOWWKLZ-JTQLQIEISA-N 0 0 215.293 1.208 10 0 BDAERN C[C@H]1CN(C(=O)c2ccc(F)nc2)CCS1 ZINC000073385535 188288511 /nfs/dbraw/zinc/28/85/11/188288511.db2.gz JEEVIFVLUFIUDC-QMMMGPOBSA-N 0 0 240.303 1.798 10 0 BDAERN CC(=O)O[C@H]1C[C@@H]2CC(=O)OC[C@@H]2[C@H]1C ZINC000039075759 188290782 /nfs/dbraw/zinc/29/07/82/188290782.db2.gz MBJHSEZGXPVNLN-QQRDMOCMSA-N 0 0 212.245 1.137 10 0 biogenic BDAERN CC(C)(C)O[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000039927934 188291292 /nfs/dbraw/zinc/29/12/92/188291292.db2.gz DEUJYJANBYBAPX-XVKPBYJWSA-N 0 0 201.266 1.136 10 0 BDAERN CC(C)N(C)c1ccc(N)c(C(N)=O)c1 ZINC000041046275 188292691 /nfs/dbraw/zinc/29/26/91/188292691.db2.gz XOVTVNKXXGVNFC-UHFFFAOYSA-N 0 0 207.277 1.212 10 0 BDAERN CC(C)(NCc1cc(F)ccc1F)C(N)=O ZINC000040674474 188292725 /nfs/dbraw/zinc/29/27/25/188292725.db2.gz TZLDEQVOIWFPRK-UHFFFAOYSA-N 0 0 228.242 1.318 10 0 BDAERN S=C1N=NC(NCCn2cccn2)S1 ZINC000042541866 188293312 /nfs/dbraw/zinc/29/33/12/188293312.db2.gz SVNYHLLPWZOWOG-UHFFFAOYSA-N 0 0 227.318 1.135 10 0 BDAERN CC(C)N(CC(N)=O)c1ccccc1[C@@H](C)O ZINC000042437899 188293486 /nfs/dbraw/zinc/29/34/86/188293486.db2.gz SPOZYTAKJSIZJI-SNVBAGLBSA-N 0 0 236.315 1.440 10 0 BDAERN CC(C)C[C@@H](C)N(C)C(=O)c1c[nH]nc1N ZINC000044415213 188296658 /nfs/dbraw/zinc/29/66/58/188296658.db2.gz WUBZHJCWVPOMHE-MRVPVSSYSA-N 0 0 224.308 1.499 10 0 BDAERN CC1(C)C[C@@H]1NC(=O)Cc1ccccc1N ZINC000045114947 188297402 /nfs/dbraw/zinc/29/74/02/188297402.db2.gz GWWPWZFQJGLAAI-NSHDSACASA-N 0 0 218.300 1.726 10 0 BDAERN CCOC(=O)[C@@H](C)NCCOCC(F)(F)F ZINC000049372442 188298661 /nfs/dbraw/zinc/29/86/61/188298661.db2.gz ZRLRYAFJWLAJKH-SSDOTTSWSA-N 0 0 243.225 1.107 10 0 BDAERN COc1ccc([C@@H](O)[C@@H]2COCCO2)cc1C ZINC000055303520 188300478 /nfs/dbraw/zinc/30/04/78/188300478.db2.gz TYLQBNVFYOQZJA-QWHCGFSZSA-N 0 0 238.283 1.452 10 0 BDAERN CC(C)[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCCN(C)C1 ZINC000053245846 188301022 /nfs/dbraw/zinc/30/10/22/188301022.db2.gz JYVBFBZPWPUXMV-GHMZBOCLSA-N 0 0 228.336 1.122 10 0 BDAERN COc1ccc([C@H](CCC[NH3+])C(=O)[O-])cc1F ZINC000057955614 188301675 /nfs/dbraw/zinc/30/16/75/188301675.db2.gz ABAPFWNXLFJCQI-VIFPVBQESA-N 0 0 241.262 1.741 10 0 BDAERN Cc1ccc(OCC[C@@H]([NH2+]C2CC2)C(=O)[O-])cc1 ZINC000062543616 188303200 /nfs/dbraw/zinc/30/32/00/188303200.db2.gz YAKDPFKCDLHWLE-CYBMUJFWSA-N 0 0 249.310 1.969 10 0 BDAERN CC(C)N(CCO)c1c(F)cc(C=O)cc1F ZINC000062707918 188303721 /nfs/dbraw/zinc/30/37/21/188303721.db2.gz LNZKUNKEXDSICG-UHFFFAOYSA-N 0 0 243.253 1.984 10 0 BDAERN CC(C)Oc1ccnc(-c2nsc(N)n2)c1 ZINC000067173720 188304587 /nfs/dbraw/zinc/30/45/87/188304587.db2.gz ZFINNJPBHBOUAF-UHFFFAOYSA-N 0 0 236.300 1.970 10 0 BDAERN COc1c(C)cc(Cl)cc1C(=O)CO ZINC000071519156 188305521 /nfs/dbraw/zinc/30/55/21/188305521.db2.gz SVFGFRIPNDOUOK-UHFFFAOYSA-N 0 0 214.648 1.832 10 0 BDAERN CC(C)(C)c1ccc(C[C@H]2NCCNC2=O)cc1 ZINC000071561020 188306108 /nfs/dbraw/zinc/30/61/08/188306108.db2.gz BLDZLWDYFFBNIZ-CYBMUJFWSA-N 0 0 246.354 1.615 10 0 BDAERN Cc1cc(C(=O)[O-])nc(Nc2cc[nH+]cc2)n1 ZINC000072240860 188306879 /nfs/dbraw/zinc/30/68/79/188306879.db2.gz WTHVGOMWEJXEQS-UHFFFAOYSA-N 0 0 230.227 1.622 10 0 BDAERN CCCn1nncc1[C@H]1CCCC(=O)C1 ZINC000128830402 353305535 /nfs/dbraw/zinc/30/55/35/353305535.db2.gz MHSRHVVIEKCFRZ-VIFPVBQESA-N 0 0 207.277 1.915 10 0 BDAERN O=C(N[C@@H]1CCC[C@H]1O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000322977965 353306826 /nfs/dbraw/zinc/30/68/26/353306826.db2.gz LSESFCUXGITFNI-RCZSTQMZSA-N 0 0 209.289 1.062 10 0 BDAERN COc1ncc(Br)nc1C ZINC000095774802 188321759 /nfs/dbraw/zinc/32/17/59/188321759.db2.gz CTXMHAHRFINOEF-UHFFFAOYSA-N 0 0 203.039 1.556 10 0 BDAERN COC[C@H](C)C(=O)N(C)[C@H](C)c1cccnc1 ZINC000103387690 188324123 /nfs/dbraw/zinc/32/41/23/188324123.db2.gz UOJJGKFXPMZVEZ-WDEREUQCSA-N 0 0 236.315 1.884 10 0 BDAERN CC(C)N(CCC(N)=S)C(=O)C1CC1 ZINC000041624202 188323090 /nfs/dbraw/zinc/32/30/90/188323090.db2.gz SZEJCXVJDYJBSO-UHFFFAOYSA-N 0 0 214.334 1.310 10 0 BDAERN Cc1cccc(-c2noc(C[C@@H](O)C(C)C)n2)n1 ZINC000104163693 188323436 /nfs/dbraw/zinc/32/34/36/188323436.db2.gz CSNXUQOZEXKVFA-LLVKDONJSA-N 0 0 247.298 1.999 10 0 BDAERN O=Cc1cnc(C[C@H]2CCCCO2)nc1 ZINC000129172069 353314895 /nfs/dbraw/zinc/31/48/95/353314895.db2.gz GGQPXHWIOJNPJK-SNVBAGLBSA-N 0 0 206.245 1.401 10 0 BDAERN O=C([O-])[C@H]1[NH2+]CCc2c(F)cc(F)cc21 ZINC000082786186 188314657 /nfs/dbraw/zinc/31/46/57/188314657.db2.gz DFUOVQXPKJJBGJ-VIFPVBQESA-N 0 0 213.183 1.236 10 0 BDAERN O=C([O-])[C@]1(Cc2ccccn2)CCC[NH2+]C1 ZINC000084492748 188316543 /nfs/dbraw/zinc/31/65/43/188316543.db2.gz RMTUPKFUFDCTDA-LBPRGKRZSA-N 0 0 220.272 1.079 10 0 BDAERN CC(C)(O)[C@H](O)c1cnc2ccccn21 ZINC000089200966 188318265 /nfs/dbraw/zinc/31/82/65/188318265.db2.gz MUUFMKCOCTUCEQ-SNVBAGLBSA-N 0 0 206.245 1.139 10 0 BDAERN COC(=O)CCCNC(=O)N[C@H](C)C(C)C ZINC000060955821 324053355 /nfs/dbraw/zinc/05/33/55/324053355.db2.gz OOCPZWKWNSFDNE-SECBINFHSA-N 0 0 230.308 1.283 10 0 BDAERN CCc1ncc(C(N)=O)cc1OC1CC1 ZINC000095721517 188320105 /nfs/dbraw/zinc/32/01/05/188320105.db2.gz XYXMZLLESPYMHM-UHFFFAOYSA-N 0 0 206.245 1.284 10 0 BDAERN CC(=O)c1c[nH]c(Br)cc1=O ZINC000095762233 188320363 /nfs/dbraw/zinc/32/03/63/188320363.db2.gz OIZAIGSXMUSBHS-UHFFFAOYSA-N 0 0 216.034 1.752 10 0 BDAERN CC(C)(Nc1ccc(Cl)cc1N)C(N)=O ZINC000045106132 188326030 /nfs/dbraw/zinc/32/60/30/188326030.db2.gz POMCERZZOWHGJH-UHFFFAOYSA-N 0 0 227.695 1.598 10 0 BDAERN CC1(C)C[C@@H]1Nc1cc(C(N)=S)ccn1 ZINC000045137092 188326036 /nfs/dbraw/zinc/32/60/36/188326036.db2.gz QXGQDVGSQSMYEY-QMMMGPOBSA-N 0 0 221.329 1.926 10 0 BDAERN CC(C)[C@H](O)CC(=O)N[C@@H](C)c1ccccn1 ZINC000154349151 188332851 /nfs/dbraw/zinc/33/28/51/188332851.db2.gz OEWFGIQJIPHLGL-CMPLNLGQSA-N 0 0 236.315 1.666 10 0 BDAERN CCOc1ccccc1-c1nc(N)n[nH]1 ZINC000003723268 188336450 /nfs/dbraw/zinc/33/64/50/188336450.db2.gz XDSDRGBSHZXPGQ-UHFFFAOYSA-N 0 0 204.233 1.453 10 0 BDAERN C(c1noc2c1CCN2)N1CCCCC1 ZINC000003704135 188336762 /nfs/dbraw/zinc/33/67/62/188336762.db2.gz FRFVILBTKGWJPA-UHFFFAOYSA-N 0 0 207.277 1.629 10 0 BDAERN CSc1ccc(NCc2cnn(C)c2)nn1 ZINC000301257039 188336949 /nfs/dbraw/zinc/33/69/49/188336949.db2.gz KRRAFAVYBNXZEO-UHFFFAOYSA-N 0 0 235.316 1.544 10 0 BDAERN CC1(C)CCC(C[N@@H+]2CCO[C@H](CO)C2)CC1 ZINC000336695231 188337406 /nfs/dbraw/zinc/33/74/06/188337406.db2.gz IIMQTJGISLQZNT-ZDUSSCGKSA-N 0 0 241.375 1.896 10 0 BDAERN Cc1ccc(CCSC[C@H](O)CO)cc1 ZINC000177437298 188341405 /nfs/dbraw/zinc/34/14/05/188341405.db2.gz GIYJTIVOHNMEFT-GFCCVEGCSA-N 0 0 226.341 1.624 10 0 BDAERN NCC(=O)c1ccc(-n2cccn2)cc1 ZINC000040539007 188341628 /nfs/dbraw/zinc/34/16/28/188341628.db2.gz STLYNFIGTGQGQX-UHFFFAOYSA-N 0 0 201.229 1.014 10 0 BDAERN CC(=O)c1cc(Br)c2cncnn12 ZINC000082328050 188350879 /nfs/dbraw/zinc/35/08/79/188350879.db2.gz 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/nfs/dbraw/zinc/54/01/33/182540133.db2.gz HJULRMMBNXCFEY-GHMZBOCLSA-N 0 0 205.257 1.434 10 0 BDAERN O=C(c1ccnnc1)c1ccccc1F ZINC000159136057 182692079 /nfs/dbraw/zinc/69/20/79/182692079.db2.gz GTSZLDAZKWEJIK-UHFFFAOYSA-N 0 0 202.188 1.847 10 0 BDAERN O=C1CCNC(=S)N1Cc1cccc(F)c1 ZINC000090558587 182743459 /nfs/dbraw/zinc/74/34/59/182743459.db2.gz LOLCRAXWLUGTPK-UHFFFAOYSA-N 0 0 238.287 1.433 10 0 BDAERN CCOC(=O)[C@H](CO)c1cc(C)ccc1C ZINC000039110457 170274218 /nfs/dbraw/zinc/27/42/18/170274218.db2.gz QYWWLNFWRUSAMU-GFCCVEGCSA-N 0 0 222.284 1.942 10 0 BDAERN O=C1N[C@@H](C(F)(F)F)Oc2ccccc21 ZINC000003780652 182817734 /nfs/dbraw/zinc/81/77/34/182817734.db2.gz KUAIFAGXNPQWQQ-MRVPVSSYSA-N 0 0 217.146 1.697 10 0 BDAERN O=C1NC2(CCCCC2)C(=O)N1CCCCO ZINC000035649914 182797001 /nfs/dbraw/zinc/79/70/01/182797001.db2.gz DMPGHPIDUFCLFZ-UHFFFAOYSA-N 0 0 240.303 1.014 10 0 BDAERN O=C1NCCN[C@H]1c1ccc(Cl)s1 ZINC000041229423 182804815 /nfs/dbraw/zinc/80/48/15/182804815.db2.gz LGOMWQBJZRXCBU-ZETCQYMHSA-N 0 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/nfs/dbraw/zinc/00/87/40/388008740.db2.gz QLVGEMGAKCGDIO-SDDRHHMPSA-N 0 0 241.331 1.223 10 0 BDAERN CN[C@@H](c1nccs1)c1cccnc1 ZINC000041060378 388018247 /nfs/dbraw/zinc/01/82/47/388018247.db2.gz DYWUHPPGWZVYLX-SECBINFHSA-N 0 0 205.286 1.847 10 0 BDAERN O=C(N[C@@H]1CCc2ncnn2C1)C1CCCCC1 ZINC000082279941 388022024 /nfs/dbraw/zinc/02/20/24/388022024.db2.gz ZLAAWKJJEUIHGQ-LLVKDONJSA-N 0 0 248.330 1.289 10 0 BDAERN CN(C)C(=O)NC[C@H](O)CC(C)(C)C ZINC000172274004 388155928 /nfs/dbraw/zinc/15/59/28/388155928.db2.gz VXHIKVRBQSOSSS-MRVPVSSYSA-N 0 0 202.298 1.055 10 0 BDAERN CCOC(C)(C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000324612071 388122249 /nfs/dbraw/zinc/12/22/49/388122249.db2.gz MVYBFQQVOVXIKG-SECBINFHSA-N 0 0 231.336 1.325 10 0 BDAERN Cc1cc(-c2ccccc2)c(C[NH3+])c(=O)[nH]1 ZINC000082642479 388125824 /nfs/dbraw/zinc/12/58/24/388125824.db2.gz DOWZZENLBJUPCR-UHFFFAOYSA-N 0 0 214.268 1.809 10 0 BDAERN C[C@H](CC1CC1)NS(=O)(=O)C[C@H]1CCOC1 ZINC000171839923 388134179 /nfs/dbraw/zinc/13/41/79/388134179.db2.gz UEPSIYQCCYMDAN-KOLCDFICSA-N 0 0 247.360 1.131 10 0 BDAERN CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC1=O ZINC000013416128 388136283 /nfs/dbraw/zinc/13/62/83/388136283.db2.gz CCMDAWLYCNFDFN-IVZWLZJFSA-N 0 0 226.320 1.062 10 0 biogenic BDAERN O=C1OCCOC12CCC(F)(F)CC2 ZINC000521399636 256516543 /nfs/dbraw/zinc/51/65/43/256516543.db2.gz AHTWJUKMPVINOO-UHFFFAOYSA-N 0 0 206.188 1.508 10 0 BDAERN C[C@@H](C(=O)N1CC[C@@H](CCO)C1)C1CC1 ZINC000162945359 388254854 /nfs/dbraw/zinc/25/48/54/388254854.db2.gz VNULKHIXVCETIF-ZJUUUORDSA-N 0 0 211.305 1.263 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)NCC1(C)CCC1 ZINC000131425316 388345773 /nfs/dbraw/zinc/34/57/73/388345773.db2.gz QMULPRHXMAPBPT-NXEZZACHSA-N 0 0 226.320 1.653 10 0 BDAERN Cn1ncc(N[C@H]2CCOC2)c1Cl ZINC000575520922 388356962 /nfs/dbraw/zinc/35/69/62/388356962.db2.gz JIXLBBHVIHNXPJ-LURJTMIESA-N 0 0 201.657 1.274 10 0 BDAERN C[C@H](O)[C@H](C)Nc1cnn(C)c1Br ZINC000575521605 388358201 /nfs/dbraw/zinc/35/82/01/388358201.db2.gz BLOSAQKOZUOPPI-WDSKDSINSA-N 0 0 248.124 1.364 10 0 BDAERN COC[C@H]1CCCN(C(=O)OC(C)C)C1 ZINC000234724810 388358246 /nfs/dbraw/zinc/35/82/46/388358246.db2.gz LFPLKTBWQOKJMR-JTQLQIEISA-N 0 0 215.293 1.890 10 0 BDAERN CCc1nnc([C@H](C)N2CC[C@H](C)[C@@H](O)C2)o1 ZINC000305767525 388373974 /nfs/dbraw/zinc/37/39/74/388373974.db2.gz SUKANVLPAZNDFG-GUBZILKMSA-N 0 0 239.319 1.396 10 0 BDAERN COc1cc(CC(=O)N[C@H]2C[C@H]2C)ccc1O ZINC000294619532 388402418 /nfs/dbraw/zinc/40/24/18/388402418.db2.gz OZKGYUQYLDAETM-SCZZXKLOSA-N 0 0 235.283 1.468 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)CC2(C)CC2)C1 ZINC000335074413 388448177 /nfs/dbraw/zinc/44/81/77/388448177.db2.gz BGWBIDCVQQHZQX-VHSXEESVSA-N 0 0 211.305 1.406 10 0 BDAERN CO[C@]1(C(=O)NC2CCCCC2)CCOC1 ZINC000336065279 388456019 /nfs/dbraw/zinc/45/60/19/388456019.db2.gz RHEGVGYUIZUEDI-GFCCVEGCSA-N 0 0 227.304 1.241 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccncc1 ZINC000040634746 388457713 /nfs/dbraw/zinc/45/77/13/388457713.db2.gz JDALXJZKNQIMHZ-AOOOYVTPSA-N 0 0 220.272 1.331 10 0 BDAERN C[C@H](C(=O)N[C@@H]1CCC(=O)N[C@H]1C)C(C)(C)C ZINC000337797897 388474395 /nfs/dbraw/zinc/47/43/95/388474395.db2.gz XGJPJZOVCYCWDX-KXUCPTDWSA-N 0 0 240.347 1.452 10 0 BDAERN CCCC[C@@H]1COc2cc(C=O)nn2C1 ZINC000575602927 388475147 /nfs/dbraw/zinc/47/51/47/388475147.db2.gz WLKQIMBCWGODSK-VIFPVBQESA-N 0 0 208.261 1.894 10 0 BDAERN C[C@H]1OCC[C@@H]1NC(=O)c1cccc(F)n1 ZINC000134539346 388477173 /nfs/dbraw/zinc/47/71/73/388477173.db2.gz YRWADTFMFVYRRE-SFYZADRCSA-N 0 0 224.235 1.128 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)c1ccc(Cl)nn1 ZINC000134539008 388477279 /nfs/dbraw/zinc/47/72/79/388477279.db2.gz UPFBNXHHSVOLPT-RNFRBKRXSA-N 0 0 241.678 1.037 10 0 BDAERN CC(C)[C@H](C)CC(=O)N[C@@H]1CCCCNC1=O ZINC000067811462 388407335 /nfs/dbraw/zinc/40/73/35/388407335.db2.gz UPEROCLNBXOYNA-GHMZBOCLSA-N 0 0 240.347 1.454 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1ccsc1 ZINC000296268142 388420087 /nfs/dbraw/zinc/42/00/87/388420087.db2.gz YINZKFGWZOKLBP-SCZZXKLOSA-N 0 0 225.313 1.734 10 0 BDAERN Cc1noc(C)c1C[S@](=O)[C@H]1CCO[C@H]1C ZINC000245556799 388422758 /nfs/dbraw/zinc/42/27/58/388422758.db2.gz SDXOTQPJBYMGLS-QEKSWQHZSA-N 0 0 243.328 1.718 10 0 BDAERN C[C@H](NC(=O)c1ccccc1)C(N)=S ZINC000041043209 388431161 /nfs/dbraw/zinc/43/11/61/388431161.db2.gz BAPRVRWPEXIYPQ-ZETCQYMHSA-N 0 0 208.286 1.091 10 0 BDAERN CC[C@]1(C)C[C@H]1C(=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000246091802 388438191 /nfs/dbraw/zinc/43/81/91/388438191.db2.gz JYHWQTAHHCCSIZ-COPLHBTASA-N 0 0 247.342 1.819 10 0 BDAERN CC1CC(C(=O)N2C[C@H](O)C[C@H](C)C2)C1 ZINC000517222169 256819987 /nfs/dbraw/zinc/81/99/87/256819987.db2.gz RJLPIBZMULGQBB-QONHTCSSSA-N 0 0 211.305 1.262 10 0 BDAERN CCC(CC)NC(=O)[C@]1(OC)CCOC1 ZINC000342462775 388498014 /nfs/dbraw/zinc/49/80/14/388498014.db2.gz ZWBDTLYEWHAWSV-NSHDSACASA-N 0 0 215.293 1.097 10 0 BDAERN COC(=O)[C@H](NC(=O)NC1CCCC1)C(C)C ZINC000006049942 256796798 /nfs/dbraw/zinc/79/67/98/256796798.db2.gz MUQLTMQFLWKVBS-SNVBAGLBSA-N 0 0 242.319 1.426 10 0 BDAERN Cc1cnc(N2CC[C@H](CCO)C2)nc1C ZINC000343256349 388500203 /nfs/dbraw/zinc/50/02/03/388500203.db2.gz IJJLBAWGIHYLPG-LLVKDONJSA-N 0 0 221.304 1.302 10 0 BDAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCC[C@H]2C)C1 ZINC000345283899 388511162 /nfs/dbraw/zinc/51/11/62/388511162.db2.gz LENOLWXVQNBJCY-DDHJBXDOSA-N 0 0 241.331 1.031 10 0 BDAERN CSCCCC(=O)N1CCC[C@@H]1CCCO ZINC000347531967 388522923 /nfs/dbraw/zinc/52/29/23/388522923.db2.gz CVLMXWPGZDXKRT-LLVKDONJSA-N 0 0 245.388 1.893 10 0 BDAERN CC1CC(C(=O)NCC2(CCO)CC2)C1 ZINC000548316480 388528611 /nfs/dbraw/zinc/52/86/11/388528611.db2.gz UCUWVLIREXKTNX-UHFFFAOYSA-N 0 0 211.305 1.311 10 0 BDAERN C[C@H](CCCO)NC(=O)N[C@H](C)C(C)(C)C ZINC000088562800 388532053 /nfs/dbraw/zinc/53/20/53/388532053.db2.gz CEZONTXBXXNZFP-NXEZZACHSA-N 0 0 230.352 1.881 10 0 BDAERN C[C@H](C(=O)NC[C@@H]1CCCC[C@@H]1O)C(C)(F)F ZINC000328207169 388586600 /nfs/dbraw/zinc/58/66/00/388586600.db2.gz UGVPCCNYEWKPJY-UTLUCORTSA-N 0 0 249.301 1.945 10 0 BDAERN CN(C)c1ccc(N2CCOCC2)cc1 ZINC000082713056 388587919 /nfs/dbraw/zinc/58/79/19/388587919.db2.gz SGJAGPMXKAQKEK-UHFFFAOYSA-N 0 0 206.289 1.589 10 0 BDAERN Cc1csc(Cc2nccc(N)n2)n1 ZINC000055269789 388598215 /nfs/dbraw/zinc/59/82/15/388598215.db2.gz AWORDFAYFCRSIR-UHFFFAOYSA-N 0 0 206.274 1.415 10 0 BDAERN COC(=O)Cc1cc(OC)ncc1C(F)(F)F ZINC000575397503 388617760 /nfs/dbraw/zinc/61/77/60/388617760.db2.gz ZAXGENRAMXSOBX-UHFFFAOYSA-N 0 0 249.188 1.825 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N(C)[C@H]2CCSC2)O1 ZINC000245851839 388607523 /nfs/dbraw/zinc/60/75/23/388607523.db2.gz BOZRPTFXYLKGGT-KXUCPTDWSA-N 0 0 229.345 1.518 10 0 BDAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@H]1CC1(C)C ZINC000187679423 388610582 /nfs/dbraw/zinc/61/05/82/388610582.db2.gz RASNAHJAJLWKBH-NOZJJQNGSA-N 0 0 239.315 1.587 10 0 BDAERN Cc1cnccc1CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000188835609 388611206 /nfs/dbraw/zinc/61/12/06/388611206.db2.gz NWXJJBNQHJMVQX-JQWIXIFHSA-N 0 0 234.299 1.574 10 0 BDAERN CCOC(=O)Cc1ncc(O)cc1C(F)(F)F ZINC000575397294 388615381 /nfs/dbraw/zinc/61/53/81/388615381.db2.gz BEDAKDKQBGQQBM-UHFFFAOYSA-N 0 0 249.188 1.912 10 0 BDAERN CC[C@@H](NC(=O)C(C)(C)C(C)(C)C)C(N)=O ZINC000358028813 388553154 /nfs/dbraw/zinc/55/31/54/388553154.db2.gz YTJDIPXFBRUNAV-MRVPVSSYSA-N 0 0 228.336 1.439 10 0 BDAERN C[C@@H](NC(N)=O)c1cccc(-n2ccnc2)c1 ZINC000080634887 388560375 /nfs/dbraw/zinc/56/03/75/388560375.db2.gz YISSODXLXCJJSO-SECBINFHSA-N 0 0 230.271 1.602 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)c1cccnc1F ZINC000288429388 388564785 /nfs/dbraw/zinc/56/47/85/388564785.db2.gz ODXSKOABSVYKED-VIFPVBQESA-N 0 0 240.278 1.358 10 0 BDAERN Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](O)[C@H]3C2)cn1 ZINC000252873932 388580408 /nfs/dbraw/zinc/58/04/08/388580408.db2.gz PRQGOTPXDKLTLZ-AVGNSLFASA-N 0 0 246.310 1.233 10 0 BDAERN Cc1ncccc1C(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000252886157 388580918 /nfs/dbraw/zinc/58/09/18/388580918.db2.gz YWOKJORHIVSPTB-WCFLWFBJSA-N 0 0 246.310 1.233 10 0 BDAERN O=c1cc(COc2cccc(O)c2)occ1O ZINC000103185058 388582575 /nfs/dbraw/zinc/58/25/75/388582575.db2.gz YNIHEYFSVSQTRS-UHFFFAOYSA-N 0 0 234.207 1.630 10 0 BDAERN C[NH+](C)C[C@@H](CC(=O)[O-])c1ccccc1 ZINC000076583948 388582589 /nfs/dbraw/zinc/58/25/89/388582589.db2.gz WLALEFFEISDVLQ-LLVKDONJSA-N 0 0 207.273 1.807 10 0 BDAERN CC(C)CO[C@@H]1CCN(C(=O)N[C@H]2C[C@H]2C)C1 ZINC000247696158 388668226 /nfs/dbraw/zinc/66/82/26/388668226.db2.gz TYZBNTGXHOJLKH-UTUOFQBUSA-N 0 0 240.347 1.851 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N[C@H]2CCOC(C)(C)C2)O1 ZINC000246183253 388622839 /nfs/dbraw/zinc/62/28/39/388622839.db2.gz SPELOXDEINDCGO-VWYCJHECSA-N 0 0 241.331 1.628 10 0 BDAERN C[C@@H](C(=O)N1CC[C@@H](CCO)C1)C(C)(F)F ZINC000328511132 388644428 /nfs/dbraw/zinc/64/44/28/388644428.db2.gz NSAVCLWUJUUUGM-IUCAKERBSA-N 0 0 235.274 1.509 10 0 BDAERN CC[C@@H](C)[C@H](C)C(=O)N1CC(NC(C)=O)C1 ZINC000190467746 388651333 /nfs/dbraw/zinc/65/13/33/388651333.db2.gz LHAQWGOXJJSENC-BDAKNGLRSA-N 0 0 226.320 1.016 10 0 BDAERN O=C1CO[C@H](c2ccncc2Br)C1 ZINC000575453208 388748326 /nfs/dbraw/zinc/74/83/26/388748326.db2.gz HKNMGAFDLZCANC-VIFPVBQESA-N 0 0 242.072 1.875 10 0 BDAERN C[C@H]1OCCC[C@@H]1C(=O)NCCCCCO ZINC000193309566 388699241 /nfs/dbraw/zinc/69/92/41/388699241.db2.gz ZZIPCAMZAQLYTB-MNOVXSKESA-N 0 0 229.320 1.080 10 0 BDAERN C[C@H]1CC(NC(=O)[C@@H]2CCCO2)C[C@H](C)O1 ZINC000127127427 388715333 /nfs/dbraw/zinc/71/53/33/388715333.db2.gz NMANJLZFLJDBML-QXEWZRGKSA-N 0 0 227.304 1.238 10 0 BDAERN C[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@@H](C)O1 ZINC000194002292 388720392 /nfs/dbraw/zinc/72/03/92/388720392.db2.gz ZGFXXANQDCSBIX-QYNFOATHSA-N 0 0 241.331 1.173 10 0 BDAERN O=C1CCN(c2ccc(Br)nn2)C1 ZINC000575449537 388730740 /nfs/dbraw/zinc/73/07/40/388730740.db2.gz ASWCLEDTEHYCDA-UHFFFAOYSA-N 0 0 242.076 1.018 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NCC1(C)COC1 ZINC000230057970 388810787 /nfs/dbraw/zinc/81/07/87/388810787.db2.gz JFBAJXCWTLFMMZ-ZJUUUORDSA-N 0 0 211.305 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C[C@H](NC(=O)Cc1ccccc1)C(N)=S ZINC000040351213 176796187 /nfs/dbraw/zinc/79/61/87/176796187.db2.gz MDWHBBONBZHYNN-QMMMGPOBSA-N 0 0 222.313 1.020 10 0 BDAERN C[C@H]([NH2+][C@@H](C)c1ccc2c(c1)CCO2)C(=O)[O-] ZINC000049357757 176890181 /nfs/dbraw/zinc/89/01/81/176890181.db2.gz VUWYCRUBVHZEDZ-IUCAKERBSA-N 0 0 235.283 1.745 10 0 BDAERN C[C@H](Nc1cccc(OCC(N)=O)c1)C1CC1 ZINC000037062307 176936006 /nfs/dbraw/zinc/93/60/06/176936006.db2.gz JSOHIUFQYZLJHG-VIFPVBQESA-N 0 0 234.299 1.761 10 0 BDAERN C[C@H](O)C[C@H](C)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300215033 177000799 /nfs/dbraw/zinc/00/07/99/177000799.db2.gz HDCIUBSHLBDUPF-VPOLOUISSA-N 0 0 213.321 1.698 10 0 BDAERN C[C@@H](NC(=O)[C@@H]1CCCCS1)[C@H](C)O ZINC000306889355 177003810 /nfs/dbraw/zinc/00/38/10/177003810.db2.gz XJJNJIBIKSOCSP-VGMNWLOBSA-N 0 0 217.334 1.158 10 0 BDAERN C[C@H](O)[C@@H]1CCN(C(=O)[C@H]2CCC[C@H]2C)C1 ZINC000300215137 177008787 /nfs/dbraw/zinc/00/87/87/177008787.db2.gz MYPDLJSWCPMPOP-KXNHARMFSA-N 0 0 225.332 1.652 10 0 BDAERN C[C@H](O)c1c(F)cccc1N1CCC[C@H]1CO ZINC000103926545 177016208 /nfs/dbraw/zinc/01/62/08/177016208.db2.gz LOUDOPFGJDQHAH-UWVGGRQHSA-N 0 0 239.290 1.840 10 0 BDAERN C[C@H](O)c1ccc(-n2ccnc2)c(N)c1 ZINC000253564435 177016658 /nfs/dbraw/zinc/01/66/58/177016658.db2.gz GNADNXZQSSFJQM-QMMMGPOBSA-N 0 0 203.245 1.508 10 0 BDAERN C[C@H](O)c1cccc(NC(=O)c2cnccn2)c1 ZINC000050891620 177017599 /nfs/dbraw/zinc/01/75/99/177017599.db2.gz HIXGPCKNPOJLGM-VIFPVBQESA-N 0 0 243.266 1.782 10 0 BDAERN C[C@H](O)c1ccccc1NC(=O)c1c[nH]c(=O)[nH]1 ZINC000049550481 177018026 /nfs/dbraw/zinc/01/80/26/177018026.db2.gz AIYQJQXVFFXTAF-ZETCQYMHSA-N 0 0 247.254 1.009 10 0 BDAERN C[C@H](O)c1nc2cccnc2n1C1CC1 ZINC000076079580 177018440 /nfs/dbraw/zinc/01/84/40/177018440.db2.gz FFIWTMCYSPESIC-ZETCQYMHSA-N 0 0 203.245 1.820 10 0 BDAERN C[C@@H]([NH3+])CCc1ccc(O[C@@H](C)C(=O)[O-])cc1 ZINC000043623827 177022335 /nfs/dbraw/zinc/02/23/35/177022335.db2.gz NGORGUKAIVBKPE-ZJUUUORDSA-N 0 0 237.299 1.818 10 0 BDAERN C[C@H](Sc1ccccc1)[C@@H]([NH3+])C(=O)[O-] ZINC000012371926 177029135 /nfs/dbraw/zinc/02/91/35/177029135.db2.gz SBBXHBGRUJAJTA-IONNQARKSA-N 0 0 211.286 1.579 10 0 BDAERN C[C@@H](c1ccc(N)cc1)N1CCNC(=O)[C@@H]1C ZINC000104135397 177060222 /nfs/dbraw/zinc/06/02/22/177060222.db2.gz YEFFOBRPIYIBLJ-UWVGGRQHSA-N 0 0 233.315 1.150 10 0 BDAERN C[C@@H](c1ccccc1N)N1C(=O)C[C@H](C)C1=O ZINC000103104816 177062335 /nfs/dbraw/zinc/06/23/35/177062335.db2.gz FQRWWXZWRIFCJU-IUCAKERBSA-N 0 0 232.283 1.725 10 0 BDAERN C[C@H]1CC(=O)N(c2cccc(N)c2)C1=O ZINC000103378355 177062715 /nfs/dbraw/zinc/06/27/15/177062715.db2.gz SWPAYSDCFFAPFQ-ZETCQYMHSA-N 0 0 204.229 1.168 10 0 BDAERN C[C@H]1CCCC[C@@]1(C(=O)[O-])[NH+]1CCOCC1 ZINC000037358647 177084444 /nfs/dbraw/zinc/08/44/44/177084444.db2.gz QZDOETRKDXBESU-CMPLNLGQSA-N 0 0 227.304 1.352 10 0 BDAERN C[C@@H]1CCC[C@H](C)C1[NH2+]Cc1nncn1C ZINC000038007413 177114032 /nfs/dbraw/zinc/11/40/32/177114032.db2.gz CMYWSYSIPAFGNT-DHHPTOIESA-N 0 0 222.336 1.729 10 0 BDAERN 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/nfs/dbraw/zinc/29/90/90/177299090.db2.gz VXBLPVAQYIQKRK-IUCAKERBSA-N 0 0 236.271 1.037 10 0 BDAERN C[C@H]1COC[C@H](C)N1CCc1ccccn1 ZINC000077368477 177300267 /nfs/dbraw/zinc/30/02/67/177300267.db2.gz JQCGNENVHXMYHX-RYUDHWBXSA-N 0 0 220.316 1.733 10 0 BDAERN C[C@@H]1CN(C(=O)Nc2cccc(N)c2)[C@@H](C)CO1 ZINC000035789099 177300762 /nfs/dbraw/zinc/30/07/62/177300762.db2.gz WEYOHPRVTYKANJ-VHSXEESVSA-N 0 0 249.314 1.910 10 0 BDAERN C[C@H]1C[C@@H](Nc2ccc(CC(N)=O)cc2)CCO1 ZINC000070353503 177335034 /nfs/dbraw/zinc/33/50/34/177335034.db2.gz UJCQLJPISMAKAC-GWCFXTLKSA-N 0 0 248.326 1.694 10 0 BDAERN C[C@H]1C[C@@H](O)C[N@H+](Cc2ccsc2)C1 ZINC000306678205 177335803 /nfs/dbraw/zinc/33/58/03/177335803.db2.gz GXMHLFRPGUKOQV-GXSJLCMTSA-N 0 0 211.330 1.951 10 0 BDAERN C[C@H]1C[C@@H](O)C[N@H+](Cc2ccc(CO)cc2)C1 ZINC000335588985 177335985 /nfs/dbraw/zinc/33/59/85/177335985.db2.gz JCHCZGXQWWOQOM-SMDDNHRTSA-N 0 0 235.327 1.382 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(Cl)nc1 ZINC000076075506 177346962 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/nfs/dbraw/zinc/38/42/67/177384267.db2.gz NGOOFOUIQZJGKV-WCBMZHEXSA-N 0 0 248.282 1.623 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cc(N)c2ccccc2n1 ZINC000103916460 177384535 /nfs/dbraw/zinc/38/45/35/177384535.db2.gz PAHNSLBSEVZYQD-QPUJVOFHSA-N 0 0 241.294 1.955 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cccc(N(C)C)c1 ZINC000076001328 177384595 /nfs/dbraw/zinc/38/45/95/177384595.db2.gz ANBCYGOPMHOCQK-JOYOIKCWSA-N 0 0 218.300 1.891 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1ccc(-n2ccnc2)nc1 ZINC000171054308 177385024 /nfs/dbraw/zinc/38/50/24/177385024.db2.gz ONOYYJINKPJIER-GXSJLCMTSA-N 0 0 242.282 1.406 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cccc2c1oc(=O)n2C ZINC000162944362 177385057 /nfs/dbraw/zinc/38/50/57/177385057.db2.gz LOZKFHVPDZPPDO-IONNQARKSA-N 0 0 246.266 1.270 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cncc(Cl)n1 ZINC000188885655 177385282 /nfs/dbraw/zinc/38/52/82/177385282.db2.gz YPEQBGOIKOBAGI-NTSWFWBYSA-N 0 0 211.652 1.268 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1csc(Cl)n1 ZINC000274466383 177385594 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229.305 1.360 10 0 BDAERN CC(C)n1nccc1C[NH2+]CCC(=O)[O-] ZINC000394643066 968218416 /nfs/dbraw/zinc/21/84/16/968218416.db2.gz OSWAVKVWZZYNHT-UHFFFAOYSA-N 0 0 211.265 1.028 10 0 BDAERN C[C@H](C(=O)[O-])[N@H+](CCC(C)(C)O)C1CC1 ZINC000394923423 968219504 /nfs/dbraw/zinc/21/95/04/968219504.db2.gz PNCUXRZQGCBJCG-MRVPVSSYSA-N 0 0 215.293 1.085 10 0 BDAERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](Cc2cncs2)C1 ZINC000398694506 968273949 /nfs/dbraw/zinc/27/39/49/968273949.db2.gz JVYUYVHPDOJEDU-IUCAKERBSA-N 0 0 240.328 1.686 10 0 BDAERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](CCc2ccncc2)C1 ZINC000398811204 968279291 /nfs/dbraw/zinc/27/92/91/968279291.db2.gz VRVUPHISXJJONU-AAEUAGOBSA-N 0 0 248.326 1.667 10 0 BDAERN Cc1nc(C[N@@H+](C)C[C@@H](C)C(=O)[O-])c(C)s1 ZINC000692509320 968915888 /nfs/dbraw/zinc/91/58/88/968915888.db2.gz DUSVORXYSUVGPD-SSDOTTSWSA-N 0 0 242.344 1.912 10 0 BDAERN C[C@@](O)(C[NH2+]C1CCC2(CC2)CC1)C(=O)[O-] ZINC000695664274 968959666 /nfs/dbraw/zinc/95/96/66/968959666.db2.gz 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CC(C)(CC[NH2+][C@H]1C[C@H](O)C1(C)C)C(=O)[O-] ZINC000395608162 972810742 /nfs/dbraw/zinc/81/07/42/972810742.db2.gz HGBUULFNBSPORJ-IUCAKERBSA-N 0 0 229.320 1.236 10 0 BDAERN CC(C)(CC[N@@H+]1CC[C@H](O)C(C)(C)C1)C(=O)[O-] ZINC000395613727 972812171 /nfs/dbraw/zinc/81/21/71/972812171.db2.gz LWSFPZQBVMGHLD-JTQLQIEISA-N 0 0 243.347 1.580 10 0 BDAERN CSCC[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395627267 972815491 /nfs/dbraw/zinc/81/54/91/972815491.db2.gz CWSUGIGTMHINOK-SSDOTTSWSA-N 0 0 205.323 1.438 10 0 BDAERN C[C@@H](O)C1CC[NH+](CCC(C)(C)C(=O)[O-])CC1 ZINC000395647213 972817228 /nfs/dbraw/zinc/81/72/28/972817228.db2.gz KSXWDOPXQCREMD-SNVBAGLBSA-N 0 0 243.347 1.580 10 0 BDAERN CC[C@H](O)CC[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395797538 972830077 /nfs/dbraw/zinc/83/00/77/972830077.db2.gz CSIYXJMGSSHXOJ-VIFPVBQESA-N 0 0 217.309 1.238 10 0 BDAERN Cn1nccc1C[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395794058 972830929 /nfs/dbraw/zinc/83/09/29/972830929.db2.gz AKGKLDVGUFXVPE-SECBINFHSA-N 0 0 225.292 1.009 10 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10 0 BDAERN C[C@@H]1CC[C@H](C[NH2+]Cc2cc(C(=O)[O-])no2)O1 ZINC000398109307 973070483 /nfs/dbraw/zinc/07/04/83/973070483.db2.gz WQQSQKCEOREXDP-HTQZYQBOSA-N 0 0 240.259 1.030 10 0 BDAERN CCCC[C@H]([NH2+]CCC1(O)CCC1)C(=O)[O-] ZINC000398229367 973086634 /nfs/dbraw/zinc/08/66/34/973086634.db2.gz XKIKMXGLNVHTFF-JTQLQIEISA-N 0 0 229.320 1.525 10 0 BDAERN CC(C)[C@](C)(CO)[NH2+]CCCCC(=O)[O-] ZINC000398594598 973157436 /nfs/dbraw/zinc/15/74/36/973157436.db2.gz WPUDMAGEYNQAGV-NSHDSACASA-N 0 0 217.309 1.238 10 0 BDAERN CC[C@@H]1C[NH+](CCCC(=O)[O-])C[C@@H](CC)O1 ZINC000398627088 973160312 /nfs/dbraw/zinc/16/03/12/973160312.db2.gz JPLJGOYLJYDXBU-GHMZBOCLSA-N 0 0 229.320 1.741 10 0 BDAERN C[C@@H]1COCC[N@H+](CC2(CC(=O)[O-])CC2)C1 ZINC000399102056 973192602 /nfs/dbraw/zinc/19/26/02/973192602.db2.gz FHXXYFLVTXJIKV-JTQLQIEISA-N 0 0 227.304 1.210 10 0 BDAERN C[C@@H]1CC[C@H](O)C[N@@H+]1Cc1ccoc1C(=O)[O-] ZINC000399243245 973206715 /nfs/dbraw/zinc/20/67/15/973206715.db2.gz JDHMLBDBDQYJGZ-SCZZXKLOSA-N 0 0 239.271 1.323 10 0 BDAERN C[C@H]1COCCC[N@@H+]1Cc1ccoc1C(=O)[O-] ZINC000399673498 973233548 /nfs/dbraw/zinc/23/35/48/973233548.db2.gz OJQPIMMWJCEKHL-VIFPVBQESA-N 0 0 239.271 1.589 10 0 BDAERN CSCC[NH2+][C@](C)(C(=O)[O-])C1CC1 ZINC000685968572 976095997 /nfs/dbraw/zinc/09/59/97/976095997.db2.gz CTXCEWYRUMOASI-VIFPVBQESA-N 0 0 203.307 1.192 10 0 BDAERN CO[C@H]1CC[C@H](C)[N@H+](CCC(C)(C)C(=O)[O-])C1 ZINC000687200555 976136097 /nfs/dbraw/zinc/13/60/97/976136097.db2.gz PEQBIUPLIAQLQM-QWRGUYRKSA-N 0 0 243.347 1.987 10 0 BDAERN CCC(CC)([NH2+]Cc1cc(C)n(C)n1)C(=O)[O-] ZINC000688125090 976170885 /nfs/dbraw/zinc/17/08/85/976170885.db2.gz HOABEGRJNLEQNQ-UHFFFAOYSA-N 0 0 239.319 1.462 10 0 BDAERN CC(C)(CC[N@@H+]1CCC[C@@](C)(CO)C1)C(=O)[O-] ZINC000688130608 976171553 /nfs/dbraw/zinc/17/15/53/976171553.db2.gz QJCBBPICIRGZPC-CYBMUJFWSA-N 0 0 243.347 1.582 10 0 BDAERN CC[C@H]1C[C@H]([NH2+]CCC(C)(C)C(=O)[O-])CO1 ZINC000688439639 976178331 /nfs/dbraw/zinc/17/83/31/976178331.db2.gz 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178182572 /nfs/dbraw/zinc/18/25/72/178182572.db2.gz YMDZSADWWBQVMB-RKDXNWHRSA-N 0 0 233.275 1.022 10 0 BDAERN Cc1cc(N[C@H](C)C(=O)N(C)C)ccc1N ZINC000042561819 178183788 /nfs/dbraw/zinc/18/37/88/178183788.db2.gz JUTAUXHZEDNXLS-SECBINFHSA-N 0 0 221.304 1.466 10 0 BDAERN CCc1nnc(CSCC(C)=O)n1C ZINC000176756714 398224336 /nfs/dbraw/zinc/22/43/36/398224336.db2.gz DADXBRQVDIBDFE-UHFFFAOYSA-N 0 0 213.306 1.200 10 0 BDAERN CC(C)(C)O[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000039927933 361741777 /nfs/dbraw/zinc/74/17/77/361741777.db2.gz DEUJYJANBYBAPX-XCBNKYQSSA-N 0 0 201.266 1.136 10 0 BDAERN C[C@H](NC(=O)c1ccc[nH]1)[C@H]1CCCO1 ZINC000075834999 398227786 /nfs/dbraw/zinc/22/77/86/398227786.db2.gz WDHJYMSPUBCPDN-WCBMZHEXSA-N 0 0 208.261 1.312 10 0 BDAERN Cc1cc(Oc2ncccc2C(N)=O)ccc1N ZINC000036984671 178215658 /nfs/dbraw/zinc/21/56/58/178215658.db2.gz FAJQTSRIJGMUHT-UHFFFAOYSA-N 0 0 243.266 1.863 10 0 BDAERN Cc1cc(S(=O)(=O)NC2CC2)cc(N)c1F ZINC000011801292 178216464 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538976941 /nfs/dbraw/zinc/97/69/41/538976941.db2.gz LULYTTPKTCQEPZ-KOLCDFICSA-N 0 0 211.305 1.812 10 0 BDAERN CSCCN(C)C(=O)C(F)(F)F ZINC000157630367 342808773 /nfs/dbraw/zinc/80/87/73/342808773.db2.gz AVHAXXUDGXICBS-UHFFFAOYSA-N 0 0 201.213 1.370 10 0 BDAERN C[C@H]1[C@@H](O)C(=O)CC[C@@H]1OC(=O)C(C)(C)C ZINC000150335909 342809953 /nfs/dbraw/zinc/80/99/53/342809953.db2.gz NLWVHTHNEOHSQP-FKTZTGRPSA-N 0 0 228.288 1.304 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1cn2ccnc2s1 ZINC000188432513 538978525 /nfs/dbraw/zinc/97/85/25/538978525.db2.gz IMULMFCPVUMDMR-BQBZGAKWSA-N 0 0 221.285 1.534 10 0 BDAERN CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@@H]2O[C@@H]21 ZINC000050888639 168394976 /nfs/dbraw/zinc/39/49/76/168394976.db2.gz BWNDCLRNSUNXGU-GRYCIOLGSA-N 0 0 240.299 1.831 10 0 BDAERN Cc1ccc(C(=O)[C@@H](C)N2CCOCC2)cc1 ZINC000035021459 178445186 /nfs/dbraw/zinc/44/51/86/178445186.db2.gz DEXVMRKWNCHKBZ-GFCCVEGCSA-N 0 0 233.311 1.898 10 0 BDAERN COC(=O)/C=C/NCc1ccccc1OC ZINC000232428078 342834938 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CC1=NN(c2cc(N)ccn2)C(=O)C12CC2 ZINC000584880271 343080868 /nfs/dbraw/zinc/08/08/68/343080868.db2.gz LAPNHEZVUSJMCY-UHFFFAOYSA-N 0 0 216.244 1.167 10 0 BDAERN CC[C@@H](C(N)=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000584880787 343081551 /nfs/dbraw/zinc/08/15/51/343081551.db2.gz NFLQBCZLIQOTFR-ONGXEEELSA-N 0 0 234.299 1.375 10 0 BDAERN NC(=S)c1cc(Cl)nc(C2CC2)n1 ZINC000584880793 343081714 /nfs/dbraw/zinc/08/17/14/343081714.db2.gz IQNQKBUFQVHXRV-UHFFFAOYSA-N 0 0 213.693 1.642 10 0 BDAERN CNc1c(N)cnc2c(OC)cccc21 ZINC000584882818 343085472 /nfs/dbraw/zinc/08/54/72/343085472.db2.gz UGHGPCBQARGEOE-UHFFFAOYSA-N 0 0 203.245 1.867 10 0 BDAERN CC(=O)N1CC[C@H](O)c2cccc(F)c21 ZINC000584882948 343085624 /nfs/dbraw/zinc/08/56/24/343085624.db2.gz BCYUFNJXOBCOEA-JTQLQIEISA-N 0 0 209.220 1.616 10 0 BDAERN COC(=O)[C@@]1(C)NCCc2ccsc21 ZINC000584883878 343086919 /nfs/dbraw/zinc/08/69/19/343086919.db2.gz UPMDJZIYZYFURP-JTQLQIEISA-N 0 0 211.286 1.282 10 0 BDAERN COC(=O)c1ccc(NC(C)=O)c(O)c1 ZINC000143275635 259349028 /nfs/dbraw/zinc/34/90/28/259349028.db2.gz QPZCIKBBXHQUMD-UHFFFAOYSA-N 0 0 209.201 1.137 10 0 BDAERN CC[C@@H]1C(C)=NN(c2ccc(N)cn2)C1=O ZINC000038004134 343075076 /nfs/dbraw/zinc/07/50/76/343075076.db2.gz FXECXBBRUTUARC-SECBINFHSA-N 0 0 218.260 1.413 10 0 BDAERN O=C1CCc2nc(=S)[nH]c(C(F)(F)F)c2C1 ZINC000043464263 343077429 /nfs/dbraw/zinc/07/74/29/343077429.db2.gz FCDCHZNSZNIGGA-UHFFFAOYSA-N 0 0 248.229 1.842 10 0 BDAERN C[C@H]1NC(=O)N(C/C(Cl)=C\Cl)C1=O ZINC000379353116 343078756 /nfs/dbraw/zinc/07/87/56/343078756.db2.gz DSKJFGNKLNIFRY-FTXHYJFRSA-N 0 0 223.059 1.246 10 0 BDAERN CCOC(C[C@H]1COC(C)(C)O1)OCC ZINC000043502926 343098884 /nfs/dbraw/zinc/09/88/84/343098884.db2.gz XRCAPHHFTUEDHE-VIFPVBQESA-N 0 0 218.293 1.927 10 0 BDAERN O=C(CC1CCCCC1)N1CCO[C@H](CO)C1 ZINC000168353001 136267946 /nfs/dbraw/zinc/26/79/46/136267946.db2.gz OTULARSMFFOOMN-LBPRGKRZSA-N 0 0 241.331 1.177 10 0 BDAERN COc1nc2ccccc2cc1C(=O)CO ZINC000142794792 343113052 /nfs/dbraw/zinc/11/30/52/343113052.db2.gz QPNNOMCXIILFHY-UHFFFAOYSA-N 0 0 217.224 1.418 10 0 BDAERN CCc1c(C)nn([C@H](C)C(N)=S)c1C ZINC000043514868 343116450 /nfs/dbraw/zinc/11/64/50/343116450.db2.gz VACBUTPWELWXFY-MRVPVSSYSA-N 0 0 211.334 1.909 10 0 BDAERN CCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1 ZINC000014507925 343125321 /nfs/dbraw/zinc/12/53/21/343125321.db2.gz MZCRIMVOOXQIAJ-OLZOCXBDSA-N 0 0 249.310 1.185 10 0 BDAERN C[N@H+](C1CCOCC1)C1CCC(C(=O)[O-])CC1 ZINC000258869565 343128898 /nfs/dbraw/zinc/12/88/98/343128898.db2.gz SQCUXAKCWWALGV-UHFFFAOYSA-N 0 0 241.331 1.741 10 0 BDAERN COC(=O)Cc1c[nH]nc1-c1cccnc1 ZINC000259402791 343129441 /nfs/dbraw/zinc/12/94/41/343129441.db2.gz BPZHLBXLTAAJQW-UHFFFAOYSA-N 0 0 217.228 1.187 10 0 BDAERN O=c1ncc(-c2c(F)cc(F)cc2F)c[nH]1 ZINC000065344701 343138291 /nfs/dbraw/zinc/13/82/91/343138291.db2.gz NFUCEDMIGXRJAP-UHFFFAOYSA-N 0 0 226.157 1.854 10 0 BDAERN COC(=O)c1c[nH]nc1-c1cccnc1 ZINC000259796938 343138715 /nfs/dbraw/zinc/13/87/15/343138715.db2.gz OAEPJTYGWHPCEM-UHFFFAOYSA-N 0 0 203.201 1.258 10 0 BDAERN COC(=O)[C@H](C)[C@@](C)(O)c1ccccc1 ZINC000032143854 343142039 /nfs/dbraw/zinc/14/20/39/343142039.db2.gz KOQCAMNBOCKXMR-JOYOIKCWSA-N 0 0 208.257 1.703 10 0 BDAERN CCOC(=O)c1c(N)scc1OC ZINC000039084969 343156185 /nfs/dbraw/zinc/15/61/85/343156185.db2.gz ALIHPLXDJOSPJP-UHFFFAOYSA-N 0 0 201.247 1.516 10 0 BDAERN COCCC(=O)N1CCc2ccc(N)cc2C1 ZINC000094790315 343157294 /nfs/dbraw/zinc/15/72/94/343157294.db2.gz RIBUOEJXBRJCFY-UHFFFAOYSA-N 0 0 234.299 1.190 10 0 BDAERN OC[C@@H]1CC[C@@H](COCc2ccccc2)CO1 ZINC000145338472 343162361 /nfs/dbraw/zinc/16/23/61/343162361.db2.gz RVIRDEQEKMBVQT-KBPBESRZSA-N 0 0 236.311 1.991 10 0 BDAERN C[NH2+]Cc1ccccc1NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000158312851 343200758 /nfs/dbraw/zinc/20/07/58/343200758.db2.gz UBQRUNIXOXVAFW-GWCFXTLKSA-N 0 0 248.326 1.912 10 0 BDAERN Cn1nnnc1N[C@H]1CCCc2cc(N)ccc21 ZINC000159511290 343202351 /nfs/dbraw/zinc/20/23/51/343202351.db2.gz WLGAAIGHBDJNBL-NSHDSACASA-N 0 0 244.302 1.282 10 0 BDAERN O=C1CCN=C2C[C@H](c3ccccc3)CN21 ZINC000031297915 343217173 /nfs/dbraw/zinc/21/71/73/343217173.db2.gz JFKIAPMUYQUVHX-NSHDSACASA-N 0 0 214.268 1.805 10 0 in-man BDAERN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1C ZINC000165717556 343228357 /nfs/dbraw/zinc/22/83/57/343228357.db2.gz LLSJRSYSWNDJGP-RDDDGLTNSA-N 0 0 229.276 1.463 10 0 BDAERN Cc1nc([C@@H]2OCCC[C@@H]2CO)cs1 ZINC000127128179 343233352 /nfs/dbraw/zinc/23/33/52/343233352.db2.gz CAGOMBNBTCTJCJ-PSASIEDQSA-N 0 0 213.302 1.912 10 0 BDAERN COc1ccc(CN2CC(C(=O)[O-])C2)cc1F ZINC000071173834 343237116 /nfs/dbraw/zinc/23/71/16/343237116.db2.gz OYAROBRUMPDDJF-UHFFFAOYSA-N 0 0 239.246 1.351 10 0 BDAERN CN(C)C(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000088022829 136283812 /nfs/dbraw/zinc/28/38/12/136283812.db2.gz GAYFSDJVDCHJOA-ZYHUDNBSSA-N 0 0 226.320 1.295 10 0 BDAERN CCC[C@]1(c2cccc(OC)c2)CNC1=O ZINC000238264324 343253013 /nfs/dbraw/zinc/25/30/13/343253013.db2.gz GDMXDRDBJVFKKV-CYBMUJFWSA-N 0 0 219.284 1.863 10 0 BDAERN [NH3+][C@@H](CCCOc1ccccc1)C(=O)[O-] ZINC000034145835 343265710 /nfs/dbraw/zinc/26/57/10/343265710.db2.gz SVHCZIQVHQOURW-JTQLQIEISA-N 0 0 209.245 1.258 10 0 BDAERN Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2 ZINC000034434527 343271174 /nfs/dbraw/zinc/27/11/74/343271174.db2.gz YEZPCNZZDHCZDL-UHFFFAOYSA-N 0 0 244.216 1.716 10 0 BDAERN COCc1cc(=O)[nH]c2cc(O)c(C)cc12 ZINC000034623412 343276256 /nfs/dbraw/zinc/27/62/56/343276256.db2.gz JCKZAYWKDMRASP-UHFFFAOYSA-N 0 0 219.240 1.689 10 0 BDAERN COC(=O)[C@]1(O)CCCc2ccccc21 ZINC000034617851 343276411 /nfs/dbraw/zinc/27/64/11/343276411.db2.gz UOVBMTIOIQCVBL-LBPRGKRZSA-N 0 0 206.241 1.384 10 0 BDAERN CC1CC(C(=O)N(C)C[C@@H]2CCC[C@@H]2O)C1 ZINC000533682961 343278024 /nfs/dbraw/zinc/27/80/24/343278024.db2.gz AIOUSDBVXYFMHV-ADPBJBESSA-N 0 0 225.332 1.652 10 0 BDAERN CNc1nc([C@@H]2CSCCN2)cs1 ZINC000165416577 343292421 /nfs/dbraw/zinc/29/24/21/343292421.db2.gz WTMMJHMZFOEVIZ-LURJTMIESA-N 0 0 215.347 1.562 10 0 BDAERN C[C@@H](N[C@H](C)c1cc(F)ccc1F)C(N)=O ZINC000035793122 343304471 /nfs/dbraw/zinc/30/44/71/343304471.db2.gz IHHJMKQKHKPCMM-RNFRBKRXSA-N 0 0 228.242 1.489 10 0 BDAERN O=C1Cc2cc(N3CCCC3)ccc2C(=O)N1 ZINC000146701606 343305368 /nfs/dbraw/zinc/30/53/68/343305368.db2.gz HKLRWIMKEUKOSS-UHFFFAOYSA-N 0 0 230.267 1.099 10 0 BDAERN C[C@@H](NC(=O)N(C)CC(C)(C)O)C(C)(C)C ZINC000151007471 343312611 /nfs/dbraw/zinc/31/26/11/343312611.db2.gz GNCOOIDUMRHIOF-SECBINFHSA-N 0 0 230.352 1.833 10 0 BDAERN NC(=O)COc1ccc(C=O)c2ccccc12 ZINC000166252466 343356307 /nfs/dbraw/zinc/35/63/07/343356307.db2.gz XRBPSMGRLFEPFC-UHFFFAOYSA-N 0 0 229.235 1.516 10 0 BDAERN O=C1CCCN(c2cc(Cl)nnc2Cl)C1 ZINC000127132997 343362309 /nfs/dbraw/zinc/36/23/09/343362309.db2.gz ZVOBIIRPMSRCES-UHFFFAOYSA-N 0 0 246.097 1.953 10 0 BDAERN Cc1csc(CNc2cnccn2)n1 ZINC000037979612 343363854 /nfs/dbraw/zinc/36/38/54/343363854.db2.gz FRIYDGFIZAIRGR-UHFFFAOYSA-N 0 0 206.274 1.854 10 0 BDAERN c1nncn1CCCCNc1ccccn1 ZINC000078510320 343371637 /nfs/dbraw/zinc/37/16/37/343371637.db2.gz ZAKDENZQFGQCHV-UHFFFAOYSA-N 0 0 217.276 1.565 10 0 BDAERN COC(C)(OC)c1ccnc(SC)n1 ZINC000038247031 343373391 /nfs/dbraw/zinc/37/33/91/343373391.db2.gz WKGAVDPVWSQJRZ-UHFFFAOYSA-N 0 0 214.290 1.664 10 0 BDAERN O=S1(=O)CCc2c(Br)[nH]cc21 ZINC000038343244 343374247 /nfs/dbraw/zinc/37/42/47/343374247.db2.gz WZSIIXCAFHZYQI-UHFFFAOYSA-N 0 0 236.090 1.107 10 0 BDAERN C=Cc1cc(N)c(OC)c(C(=O)OC)n1 ZINC000147465170 343375008 /nfs/dbraw/zinc/37/50/08/343375008.db2.gz FHYPEFZSFYWLHI-UHFFFAOYSA-N 0 0 208.217 1.102 10 0 BDAERN CC1(C)CC[C@@H](CSC[C@H](O)CO)O1 ZINC000166243815 136317698 /nfs/dbraw/zinc/31/76/98/136317698.db2.gz QJHDWUBICRBSOP-BDAKNGLRSA-N 0 0 220.334 1.030 10 0 BDAERN O=C([C@H]1CCCS1)[C@@H]1CCCCS1(=O)=O ZINC000167752635 346935059 /nfs/dbraw/zinc/93/50/59/346935059.db2.gz ULCABIOXGYIHFT-BDAKNGLRSA-N 0 0 248.369 1.418 10 0 BDAERN CCC(C)(C)NS(=O)(=O)[C@@H]1CCCOC1 ZINC000335660822 136314816 /nfs/dbraw/zinc/31/48/16/136314816.db2.gz LVXCGIDUHBRFFI-SECBINFHSA-N 0 0 235.349 1.273 10 0 BDAERN CC(C)(C)OC(=O)NCCCC(N)=S ZINC000039094174 343382593 /nfs/dbraw/zinc/38/25/93/343382593.db2.gz BQTYLUDDRSTBRV-UHFFFAOYSA-N 0 0 218.322 1.577 10 0 BDAERN CCOc1cn2nc(OCC)ccc2n1 ZINC000039099518 343383116 /nfs/dbraw/zinc/38/31/16/343383116.db2.gz BPLYJFJGRILTSZ-UHFFFAOYSA-N 0 0 207.233 1.527 10 0 BDAERN CCOc1cccc(C)c1S(N)(=O)=O ZINC000039100142 343383449 /nfs/dbraw/zinc/38/34/49/343383449.db2.gz NRLKRSCSSPXAFM-UHFFFAOYSA-N 0 0 215.274 1.041 10 0 BDAERN CCC1=C2N=c3sc(C)nc3=C2CC=C1 ZINC000039101919 343384499 /nfs/dbraw/zinc/38/44/99/343384499.db2.gz MAWXJHJIYUBQQH-UHFFFAOYSA-N 0 0 216.309 1.859 10 0 BDAERN Nc1ccccc1C(=O)NN1CCCCC1 ZINC000039410548 343390152 /nfs/dbraw/zinc/39/01/52/343390152.db2.gz CRZBCKAUIBQRCO-UHFFFAOYSA-N 0 0 219.288 1.400 10 0 BDAERN CC[C@H]1C[NH2+]CCN1Cc1cccc(C(=O)[O-])c1 ZINC000039952426 343394138 /nfs/dbraw/zinc/39/41/38/343394138.db2.gz JVQAIPSKWUBISR-ZDUSSCGKSA-N 0 0 248.326 1.569 10 0 BDAERN Nc1cc(N)cc(C(=O)NCc2cccnc2)c1 ZINC000040301991 343400614 /nfs/dbraw/zinc/40/06/14/343400614.db2.gz BVGLECMQARBFOT-UHFFFAOYSA-N 0 0 242.282 1.176 10 0 BDAERN O=C(NCCCC1CC1)[C@@H]1CC(F)(F)CN1 ZINC000569967520 323046047 /nfs/dbraw/zinc/04/60/47/323046047.db2.gz SXDGDZASNOGRMU-VIFPVBQESA-N 0 0 232.274 1.290 10 0 BDAERN C[C@@H]1OC(C)(C)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1CO ZINC000079029252 343410221 /nfs/dbraw/zinc/41/02/21/343410221.db2.gz NYRAALXXZIFOQZ-JLIMGVALSA-N 0 0 246.303 1.039 10 0 BDAERN Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1 ZINC000040973176 343411871 /nfs/dbraw/zinc/41/18/71/343411871.db2.gz MHDUXNMHCRWOIT-UHFFFAOYSA-N 0 0 220.207 1.383 10 0 BDAERN O=C(N[C@H]1CCC12CCCC2)[C@@H]1CCC(=O)N1 ZINC000335699191 136328115 /nfs/dbraw/zinc/32/81/15/136328115.db2.gz LEQRPZVKRUTGSW-UWVGGRQHSA-N 0 0 236.315 1.104 10 0 BDAERN CN(C)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000082276050 343438230 /nfs/dbraw/zinc/43/82/30/343438230.db2.gz AWKGINYYSYPBEO-SNVBAGLBSA-N 0 0 222.292 1.239 10 0 BDAERN C[C@@H]1CCN(S(=O)(=O)CC2(C)COC2)[C@@H]1C ZINC000335729504 136348382 /nfs/dbraw/zinc/34/83/82/136348382.db2.gz SXPIHINMXVKPFO-NXEZZACHSA-N 0 0 247.360 1.083 10 0 BDAERN Cc1cc(Cn2cc(C(C)(C)[NH3+])nn2)ccn1 ZINC000641087986 362210532 /nfs/dbraw/zinc/21/05/32/362210532.db2.gz CFMIZTQYYFYRCU-UHFFFAOYSA-N 0 0 231.303 1.224 10 0 BDAERN CC(C)CS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000335702021 136334203 /nfs/dbraw/zinc/33/42/03/136334203.db2.gz CCMZJKZAZZUMRY-UWVGGRQHSA-N 0 0 235.349 1.081 10 0 BDAERN C[C@@H]1CCN(C(=O)C[C@@H]2CCCCNC2=O)C1 ZINC000335716500 136339618 /nfs/dbraw/zinc/33/96/18/136339618.db2.gz BPXYCGIGNOJUMO-MNOVXSKESA-N 0 0 238.331 1.161 10 0 BDAERN CN(C)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000082276049 343437990 /nfs/dbraw/zinc/43/79/90/343437990.db2.gz AWKGINYYSYPBEO-JTQLQIEISA-N 0 0 222.292 1.239 10 0 BDAERN CC[C@H]1C[C@H]1Nc1nc(Cl)ncc1N ZINC000234136664 343446668 /nfs/dbraw/zinc/44/66/68/343446668.db2.gz ZGNXFDFTYBQEML-CAHLUQPWSA-N 0 0 212.684 1.923 10 0 BDAERN COC(=O)C(=O)Nc1ccc(F)c(C)c1 ZINC000165482947 343448535 /nfs/dbraw/zinc/44/85/35/343448535.db2.gz ULVIPHJTWSRJJP-UHFFFAOYSA-N 0 0 211.192 1.246 10 0 BDAERN CS(=O)(=O)c1cccnc1NCC(F)F ZINC000166934563 136367380 /nfs/dbraw/zinc/36/73/80/136367380.db2.gz KWXNRKIQTACKPW-UHFFFAOYSA-N 0 0 236.243 1.162 10 0 BDAERN C[C@@H]1C[C@H]1Nc1ncccc1S(C)(=O)=O ZINC000166932159 136367382 /nfs/dbraw/zinc/36/73/82/136367382.db2.gz YQFOEBPIMACGGT-HTQZYQBOSA-N 0 0 226.301 1.305 10 0 BDAERN C[C@@H]1[C@H](N)c2cccc(Cl)c2S1(=O)=O ZINC000043636276 343479325 /nfs/dbraw/zinc/47/93/25/343479325.db2.gz PSVAHMNEXSIDKO-XRGYYRRGSA-N 0 0 231.704 1.516 10 0 BDAERN O=c1[nH]c(-c2cccs2)cn2ccnc12 ZINC000044120742 343492203 /nfs/dbraw/zinc/49/22/03/343492203.db2.gz IGHNVROWLSAMBE-UHFFFAOYSA-N 0 0 217.253 1.751 10 0 BDAERN CCOC(=O)C(F)(F)/C=C/N1CCCC1=O ZINC000261200522 349815000 /nfs/dbraw/zinc/81/50/00/349815000.db2.gz YFAAQOCRJFHYRA-FNORWQNLSA-N 0 0 233.214 1.321 10 0 BDAERN [NH3+][C@@H]1c2ccc(F)cc2N=N[C@H]1C(=O)[O-] ZINC000044830796 343516333 /nfs/dbraw/zinc/51/63/33/343516333.db2.gz MBQRLUBIASCYEQ-HTQZYQBOSA-N 0 0 209.180 1.376 10 0 BDAERN CC(=O)N1CCC[C@@H](c2conn2)CC1 ZINC000616628085 343525853 /nfs/dbraw/zinc/52/58/53/343525853.db2.gz MPOWOJWRPGLNQZ-SECBINFHSA-N 0 0 209.249 1.186 10 0 BDAERN COC(=O)[C@H](N)CSc1ccccc1 ZINC000045555492 343531068 /nfs/dbraw/zinc/53/10/68/343531068.db2.gz RRKUHJHHNWZTDB-SECBINFHSA-N 0 0 211.286 1.279 10 0 BDAERN COC(=O)[C@H](N)CSc1ccc(Cl)cc1 ZINC000045555039 343531120 /nfs/dbraw/zinc/53/11/20/343531120.db2.gz HIZBADLFLXWMNB-SECBINFHSA-N 0 0 245.731 1.932 10 0 BDAERN COC(=O)N1CCOCC[C@H]1c1ccncn1 ZINC000616660387 343533008 /nfs/dbraw/zinc/53/30/08/343533008.db2.gz YSEQGQQAYVWLOO-JTQLQIEISA-N 0 0 237.259 1.006 10 0 BDAERN COCCCn1ncc2ccc(C(=O)OC)cc21 ZINC000204177643 343560813 /nfs/dbraw/zinc/56/08/13/343560813.db2.gz AIANPSPOZOBKOR-UHFFFAOYSA-N 0 0 248.282 1.859 10 0 BDAERN CCc1nc(C)cc(N2C[C@H](C)C[C@H](O)C2)n1 ZINC000401601025 529730454 /nfs/dbraw/zinc/73/04/54/529730454.db2.gz AAMGSBCYCQNTOZ-KOLCDFICSA-N 0 0 235.331 1.555 10 0 BDAERN C[C@]1(c2ccccc2)C(=O)NC(=O)N1S ZINC000048533483 343583011 /nfs/dbraw/zinc/58/30/11/343583011.db2.gz RULDLZNCTBHURT-JTQLQIEISA-N 0 0 222.269 1.298 10 0 BDAERN Cn1ccc([C@H]2NCCc3ccsc32)n1 ZINC000712501037 537788085 /nfs/dbraw/zinc/78/80/85/537788085.db2.gz DJLNNJVLLFCIDJ-SNVBAGLBSA-N 0 0 219.313 1.717 10 0 BDAERN CCCCn1c(N)nc2ccccc2c1=O ZINC000205059956 343615186 /nfs/dbraw/zinc/61/51/86/343615186.db2.gz PYEAYYXEGJCVAT-UHFFFAOYSA-N 0 0 217.272 1.779 10 0 BDAERN CC1(C)CNC(=O)N1C(=O)c1ccccc1 ZINC000205209961 343619113 /nfs/dbraw/zinc/61/91/13/343619113.db2.gz AQNCXGVPVDWIPG-UHFFFAOYSA-N 0 0 218.256 1.631 10 0 BDAERN CCOc1cc([C@H](CCO)NO)ccc1O ZINC000309499079 343621108 /nfs/dbraw/zinc/62/11/08/343621108.db2.gz GDQKRLGZECRSNR-VIFPVBQESA-N 0 0 227.260 1.193 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NC1(CO)CCCC1 ZINC000189796644 537791914 /nfs/dbraw/zinc/79/19/14/537791914.db2.gz KXAFCXMGCGYFAO-WDEREUQCSA-N 0 0 241.331 1.223 10 0 BDAERN Nc1cc(=O)[nH]c(Nc2ccccc2Cl)n1 ZINC000049474017 343599439 /nfs/dbraw/zinc/59/94/39/343599439.db2.gz 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343796917 /nfs/dbraw/zinc/79/69/17/343796917.db2.gz XHDWTDWAULVXDH-SECBINFHSA-N 0 0 247.220 1.167 10 0 BDAERN Cc1cc(C)c2cc(CO)c(=O)n(C)c2c1 ZINC000409422849 343814188 /nfs/dbraw/zinc/81/41/88/343814188.db2.gz KYAKDPNYWKEMBQ-UHFFFAOYSA-N 0 0 217.268 1.648 10 0 BDAERN C[C@@H]1C[N@@H+](C2CCC(C(=O)[O-])CC2)C[C@H]1CO ZINC000409423792 343816331 /nfs/dbraw/zinc/81/63/31/343816331.db2.gz ALEFTCVDAWHBIL-ZYGVAYEYSA-N 0 0 241.331 1.190 10 0 BDAERN Cc1ccc(Cn2cc(CO)nn2)s1 ZINC000409423878 343816394 /nfs/dbraw/zinc/81/63/94/343816394.db2.gz QVFTTYSZIBEOKQ-UHFFFAOYSA-N 0 0 209.274 1.189 10 0 BDAERN CC(C)c1noc([C@@H]2CC(F)(F)CN2)n1 ZINC000409423849 343816436 /nfs/dbraw/zinc/81/64/36/343816436.db2.gz QKKUGCKCFVXENM-LURJTMIESA-N 0 0 217.219 1.863 10 0 BDAERN O=C(Cn1cccc1)N1CCC(CCO)CC1 ZINC000409424247 343817285 /nfs/dbraw/zinc/81/72/85/343817285.db2.gz TYCDRWRXNALEOF-UHFFFAOYSA-N 0 0 236.315 1.109 10 0 BDAERN CC[C@@]1(C)N=C(c2ccccc2)C(=O)N1 ZINC000409424346 343817367 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/nfs/dbraw/zinc/54/49/05/168544905.db2.gz PIJKZDCJSDDVHU-UHFFFAOYSA-N 0 0 229.330 1.756 10 0 BDAERN CC[C@H](c1cccc(C)c1)S(N)(=O)=O ZINC000669375226 537953381 /nfs/dbraw/zinc/95/33/81/537953381.db2.gz GPABZYZPKVVNTE-SNVBAGLBSA-N 0 0 213.302 1.735 10 0 BDAERN CON(C)c1ncc(N)c(C)c1Br ZINC000167013130 346183225 /nfs/dbraw/zinc/18/32/25/346183225.db2.gz PHHXQFGPWXCSFM-UHFFFAOYSA-N 0 0 246.108 1.732 10 0 BDAERN Cn1nnc(Br)c1C1=C[C@@H](O)CC1 ZINC000236078899 346188805 /nfs/dbraw/zinc/18/88/05/346188805.db2.gz SEFCRGUXUJACDI-LURJTMIESA-N 0 0 244.092 1.116 10 0 BDAERN Cn1nnc(Br)c1C1(O)CCCC1 ZINC000236078653 346188874 /nfs/dbraw/zinc/18/88/74/346188874.db2.gz DLTVQPCSAOMEFY-UHFFFAOYSA-N 0 0 246.108 1.339 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@@H](C)[C@H](C)C1 ZINC000669375384 537955030 /nfs/dbraw/zinc/95/50/30/537955030.db2.gz INOXKASRNYCGNE-IWSPIJDZSA-N 0 0 205.323 1.360 10 0 BDAERN Cn1nnc(Br)c1[C@@H]1CCC[C@H]1O ZINC000236124693 346193875 /nfs/dbraw/zinc/19/38/75/346193875.db2.gz 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Cc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 ZINC000034175827 346216677 /nfs/dbraw/zinc/21/66/77/346216677.db2.gz AKTKTTKRMSNSKX-NSHDSACASA-N 0 0 230.267 1.552 10 0 BDAERN CNS(=O)(=O)[C@H]1CCOc2ccccc21 ZINC000669375816 537958468 /nfs/dbraw/zinc/95/84/68/537958468.db2.gz VSKAUSRLYCAYQH-JTQLQIEISA-N 0 0 227.285 1.059 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC[C@H](C2CC2)C1 ZINC000669375764 537958557 /nfs/dbraw/zinc/95/85/57/537958557.db2.gz TZFTVGUVHBLAKH-VHSXEESVSA-N 0 0 217.334 1.504 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC[C@@H]1C(C)C ZINC000669375825 537958667 /nfs/dbraw/zinc/95/86/67/537958667.db2.gz VYQKPJQOOVOZHA-ZJUUUORDSA-N 0 0 219.350 1.750 10 0 BDAERN Cc1cccc(C(=O)N2CCC[C@@H](O)[C@@H]2C)n1 ZINC000295948153 179008874 /nfs/dbraw/zinc/00/88/74/179008874.db2.gz GLUFKPSGBWCWIF-CMPLNLGQSA-N 0 0 234.299 1.375 10 0 BDAERN Nc1ccc(NCc2ccccc2)[nH+]c1N ZINC000034217315 346226060 /nfs/dbraw/zinc/22/60/60/346226060.db2.gz LAZNAMZDZMZYPR-UHFFFAOYSA-N 0 0 214.272 1.858 10 0 BDAERN CCn1ccnc1[C@H](O)c1cscn1 ZINC000062361887 346242775 /nfs/dbraw/zinc/24/27/75/346242775.db2.gz FSQKHCKRNAFCQH-MRVPVSSYSA-N 0 0 209.274 1.441 10 0 BDAERN OCc1nc(-c2cncc(F)c2)cs1 ZINC000236514853 346247365 /nfs/dbraw/zinc/24/73/65/346247365.db2.gz AUQLGBGGXUNRAM-UHFFFAOYSA-N 0 0 210.233 1.837 10 0 BDAERN O[C@@H](CNc1cccc(Cl)n1)C(F)F ZINC000236520422 346247390 /nfs/dbraw/zinc/24/73/90/346247390.db2.gz KGTLCHDOLDDGIN-YFKPBYRVSA-N 0 0 222.622 1.773 10 0 BDAERN O[C@H]1CSC[C@H]1Cc1cncc(F)c1 ZINC000236545870 346248410 /nfs/dbraw/zinc/24/84/10/346248410.db2.gz RNZYRFFYSRLYFP-SCZZXKLOSA-N 0 0 213.277 1.487 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@H]2CCC[C@@H]21 ZINC000669376144 537959508 /nfs/dbraw/zinc/95/95/08/537959508.db2.gz HDIFWSYJOUITDX-HRDYMLBCSA-N 0 0 203.307 1.114 10 0 BDAERN O[C@H]1CCOC[C@H]1CC1CCOCC1 ZINC000236560983 346250914 /nfs/dbraw/zinc/25/09/14/346250914.db2.gz FLYQXGVEVWHQIG-MNOVXSKESA-N 0 0 200.278 1.201 10 0 BDAERN CNS(=O)(=O)[C@@H](CCC(C)C)C1CC1 ZINC000669375671 537959971 /nfs/dbraw/zinc/95/99/71/537959971.db2.gz QDTODRSMZBIRRT-JTQLQIEISA-N 0 0 219.350 1.750 10 0 BDAERN CC(C)N(C1CC1)S(=O)(=O)NC1CCCC1 ZINC000335167536 535034378 /nfs/dbraw/zinc/03/43/78/535034378.db2.gz ZEYOPJMMDKTXEJ-UHFFFAOYSA-N 0 0 246.376 1.636 10 0 BDAERN CNS(=O)(=O)[C@H]1c2ccccc2OC[C@@H]1C ZINC000669376436 537960721 /nfs/dbraw/zinc/96/07/21/537960721.db2.gz SJADRPHDCHKLCL-GZMMTYOYSA-N 0 0 241.312 1.305 10 0 BDAERN CNS(=O)(=O)Cc1ccc(C)cc1Cl ZINC000669376548 537960793 /nfs/dbraw/zinc/96/07/93/537960793.db2.gz XYMLTIKANNPCGN-UHFFFAOYSA-N 0 0 233.720 1.698 10 0 BDAERN Cc1cccc(C(=O)NCCC(N)=S)c1 ZINC000041240812 179015800 /nfs/dbraw/zinc/01/58/00/179015800.db2.gz OOZGOCCBZNTEPD-UHFFFAOYSA-N 0 0 222.313 1.401 10 0 BDAERN CC[C@H](C1CCCC1)S(=O)(=O)NC ZINC000669376340 537961376 /nfs/dbraw/zinc/96/13/76/537961376.db2.gz PATWGWXRYIMWRV-SECBINFHSA-N 0 0 205.323 1.504 10 0 BDAERN Cc1cccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c1N ZINC000035734281 179023364 /nfs/dbraw/zinc/02/33/64/179023364.db2.gz AAQPUYCAYFACBE-PWSUYJOCSA-N 0 0 248.326 1.875 10 0 BDAERN Cc1cccc(C(=O)N[C@H](C)C(N)=S)c1 ZINC000040351816 179023912 /nfs/dbraw/zinc/02/39/12/179023912.db2.gz DDXXMPMNLLKLHF-MRVPVSSYSA-N 0 0 222.313 1.399 10 0 BDAERN Cc1cccc(C(=O)Nc2cc[nH]n2)c1N ZINC000042413695 179025169 /nfs/dbraw/zinc/02/51/69/179025169.db2.gz KKIAFVRVUDQANP-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN COC(=O)N1CC[C@@H](c2ccccc2CCO)C1 ZINC000616613528 349948151 /nfs/dbraw/zinc/94/81/51/349948151.db2.gz VABOQWPQRBHLTE-GFCCVEGCSA-N 0 0 249.310 1.777 10 0 BDAERN S=C1N=NCN1[C@H]1CCO[C@@H]1C1CC1 ZINC000236648557 346278460 /nfs/dbraw/zinc/27/84/60/346278460.db2.gz FOLZTFDPKGMXGI-JGVFFNPUSA-N 0 0 211.290 1.307 10 0 BDAERN Cc1cccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1N ZINC000035734280 179021125 /nfs/dbraw/zinc/02/11/25/179021125.db2.gz AAQPUYCAYFACBE-JQWIXIFHSA-N 0 0 248.326 1.875 10 0 BDAERN COC(=O)N1CC[C@H](O)c2ccccc21 ZINC000062552607 346279600 /nfs/dbraw/zinc/27/96/00/346279600.db2.gz DVDCWJTWOIVEJR-JTQLQIEISA-N 0 0 207.229 1.697 10 0 BDAERN OCc1cn(-c2ccc(F)c(F)c2)nn1 ZINC000052221323 346292242 /nfs/dbraw/zinc/29/22/42/346292242.db2.gz HKWMLFMMEVWDMZ-UHFFFAOYSA-N 0 0 211.171 1.038 10 0 BDAERN Cc1ncc(C(=O)N[C@H]2CCC[C@H](O)C2)s1 ZINC000673903817 488311306 /nfs/dbraw/zinc/31/13/06/488311306.db2.gz HCWDGAKVTJJFQM-IUCAKERBSA-N 0 0 240.328 1.485 10 0 BDAERN CCCN(CC1CC1)CC(F)(F)CN ZINC000308562653 537965693 /nfs/dbraw/zinc/96/56/93/537965693.db2.gz GDVKEHFHOTUFIZ-UHFFFAOYSA-N 0 0 206.280 1.702 10 0 BDAERN CCNC(=O)Nc1cccc2c1CCN2 ZINC000669378368 537969256 /nfs/dbraw/zinc/96/92/56/537969256.db2.gz BPRNMNYUWKDGJC-UHFFFAOYSA-N 0 0 205.261 1.796 10 0 BDAERN CCOC(=O)c1noc(C2(CC)CC2)n1 ZINC000308781282 537969420 /nfs/dbraw/zinc/96/94/20/537969420.db2.gz CPZJPAUVYPBUNC-UHFFFAOYSA-N 0 0 210.233 1.688 10 0 BDAERN Cc1cccc(CC(=O)N[C@@H]2CCC[C@H](O)C2)c1 ZINC000075156745 179052913 /nfs/dbraw/zinc/05/29/13/179052913.db2.gz STQGBBRNTCZWHS-KGLIPLIRSA-N 0 0 247.338 1.957 10 0 BDAERN Cc1cccc(CC(=O)N[C@@H]2CCC[C@@H](O)C2)c1 ZINC000075156747 179053172 /nfs/dbraw/zinc/05/31/72/179053172.db2.gz STQGBBRNTCZWHS-ZIAGYGMSSA-N 0 0 247.338 1.957 10 0 BDAERN O=C(C1CCC=CCC1)N1CC=CCN1 ZINC000636243483 346367260 /nfs/dbraw/zinc/36/72/60/346367260.db2.gz TVBVSZCRNAEQNK-UHFFFAOYSA-N 0 0 206.289 1.636 10 0 BDAERN C[C@@H]1C[C@@H](c2c[nH]c(=O)cc2C(=O)[O-])CC[NH2+]1 ZINC000675054853 537978242 /nfs/dbraw/zinc/97/82/42/537978242.db2.gz KDOOFPOWJZHFKL-SFYZADRCSA-N 0 0 236.271 1.341 10 0 BDAERN COC(=O)[C@H]1COC2(CCC(C)(C)CC2)N1 ZINC000669379543 537979000 /nfs/dbraw/zinc/97/90/00/537979000.db2.gz FDDUPIZGUBSYSE-SECBINFHSA-N 0 0 227.304 1.444 10 0 BDAERN NC(=S)Cc1cncc(Br)c1 ZINC000160595541 346459086 /nfs/dbraw/zinc/45/90/86/346459086.db2.gz PDABRJNWBHPFBZ-UHFFFAOYSA-N 0 0 231.118 1.673 10 0 BDAERN C[C@H]1CN(CC(=O)NC2CCCC2)CCS1 ZINC000171702345 346464487 /nfs/dbraw/zinc/46/44/87/346464487.db2.gz WDGJFADLIOPFOR-JTQLQIEISA-N 0 0 242.388 1.483 10 0 BDAERN CCOC(=O)C(Cl)(Cl)OCC ZINC000001692391 346465183 /nfs/dbraw/zinc/46/51/83/346465183.db2.gz LISFRSVACTWQKK-UHFFFAOYSA-N 0 0 201.049 1.717 10 0 BDAERN CC1(C)CCC[C@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000334344765 346470056 /nfs/dbraw/zinc/47/00/56/346470056.db2.gz SWWQBEJVHOINJX-UWVGGRQHSA-N 0 0 238.331 1.065 10 0 BDAERN CCCCCNC(=O)CN1CCS[C@@H](C)C1 ZINC000170901786 535049903 /nfs/dbraw/zinc/04/99/03/535049903.db2.gz FNCXLCGEIANMAT-NSHDSACASA-N 0 0 244.404 1.730 10 0 BDAERN CC[C@@H]1CCCN(C(=O)[C@H](C)COC)C1 ZINC000103430211 346524400 /nfs/dbraw/zinc/52/44/00/346524400.db2.gz VMCWMKBTDTYYTC-GHMZBOCLSA-N 0 0 213.321 1.918 10 0 BDAERN Nc1cc(Br)nc(NC2CCC2)n1 ZINC000161501877 346490660 /nfs/dbraw/zinc/49/06/60/346490660.db2.gz BVWVLSKMICZJDN-UHFFFAOYSA-N 0 0 243.108 1.786 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000387810303 347096633 /nfs/dbraw/zinc/09/66/33/347096633.db2.gz MKPDGQVLCUEQLF-YTWAJWBKSA-N 0 0 211.305 1.310 10 0 BDAERN COc1ccc2c(n1)SCCC(=O)N2 ZINC000162765979 346537838 /nfs/dbraw/zinc/53/78/38/346537838.db2.gz SAOQQXIVUUDHSO-UHFFFAOYSA-N 0 0 210.258 1.525 10 0 BDAERN C[C@@H](n1c(=O)[nH][nH]c1=S)C(C)(C)C ZINC000162905071 346541878 /nfs/dbraw/zinc/54/18/78/346541878.db2.gz SMYXQANZKQQAIF-RXMQYKEDSA-N 0 0 201.295 1.467 10 0 BDAERN Nc1c(Cl)ncnc1N1CCCCO1 ZINC000164155643 346593270 /nfs/dbraw/zinc/59/32/70/346593270.db2.gz VTCHCPUDLFYBGX-UHFFFAOYSA-N 0 0 214.656 1.244 10 0 BDAERN CSC[C@@](C)(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300396732 346613497 /nfs/dbraw/zinc/61/34/97/346613497.db2.gz OCMUYVSBLOOIKU-WYFGTUCQSA-N 0 0 243.372 1.263 10 0 BDAERN CC(=O)CNC(=O)c1cccc(F)c1Cl ZINC000165245927 346646081 /nfs/dbraw/zinc/64/60/81/346646081.db2.gz AJOABMVPJKFWFX-UHFFFAOYSA-N 0 0 229.638 1.798 10 0 BDAERN Cc1cccc(NC(=O)N[C@H]2CCCC[C@H]2O)n1 ZINC000181839554 179136746 /nfs/dbraw/zinc/13/67/46/179136746.db2.gz WPCAQBGDWXHVNH-WDEREUQCSA-N 0 0 249.314 1.815 10 0 BDAERN CNc1nc(C2CC2)nc2c1COCC2 ZINC000107300105 346658415 /nfs/dbraw/zinc/65/84/15/346658415.db2.gz PNIBMXPOOGJFNG-UHFFFAOYSA-N 0 0 205.261 1.468 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COC(=O)[C@]1(Cl)O[C@@]12CCC[C@@H](OC)CC2 ZINC000669383931 538014246 /nfs/dbraw/zinc/01/42/46/538014246.db2.gz LWFDZBCWQLABSK-IEBDPFPHSA-N 0 0 248.706 1.843 10 0 BDAERN Cc1cc(=O)n([C@H]2CCCOC2)cc1N ZINC000725248746 538016057 /nfs/dbraw/zinc/01/60/57/538016057.db2.gz DINOPDSLCHPELJ-VIFPVBQESA-N 0 0 208.261 1.090 10 0 BDAERN CCOC(=O)[C@@H](CC(=O)C(F)F)C(=O)CC ZINC000725248608 538015946 /nfs/dbraw/zinc/01/59/46/538015946.db2.gz YGWXZSHEJFCCGK-LURJTMIESA-N 0 0 236.214 1.369 10 0 BDAERN CCOC1CCC2(CC1)O[C@@]2(C)C(=O)OC ZINC000669384582 538016902 /nfs/dbraw/zinc/01/69/02/538016902.db2.gz YIQIBCLWTQEVSA-ZYXZCXLHSA-N 0 0 228.288 1.666 10 0 BDAERN Cc1coc(-c2cnn(C3CC3)c2N)n1 ZINC000669384827 538017086 /nfs/dbraw/zinc/01/70/86/538017086.db2.gz HXRFXTSCBIESAY-UHFFFAOYSA-N 0 0 204.233 1.764 10 0 BDAERN CC[C@H](CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)OC ZINC000308853692 348909870 /nfs/dbraw/zinc/90/98/70/348909870.db2.gz SEPUYYBDPUQKTK-LMLFDSFASA-N 0 0 211.305 1.574 10 0 BDAERN COC(=O)c1cc(N)cn1[C@H]1CCSC1 ZINC000725249515 538021441 /nfs/dbraw/zinc/02/14/41/538021441.db2.gz ODNBBZZSKDVVDF-QMMMGPOBSA-N 0 0 226.301 1.535 10 0 BDAERN CN(C)c1ccccc1CSC[C@H](O)CO ZINC000179904663 490221572 /nfs/dbraw/zinc/22/15/72/490221572.db2.gz ZTERMEXFWWGNTR-LLVKDONJSA-N 0 0 241.356 1.339 10 0 BDAERN Cc1cnn(CCNc2ncc(F)cn2)c1 ZINC000227756998 179741192 /nfs/dbraw/zinc/74/11/92/179741192.db2.gz VWWALMFLDXDYPY-UHFFFAOYSA-N 0 0 221.239 1.233 10 0 BDAERN O=C([O-])[C@@]1(c2ccc(F)cc2Cl)CC[NH2+]C1 ZINC000616573829 349073052 /nfs/dbraw/zinc/07/30/52/349073052.db2.gz LHXBIXDZQJZJPQ-NSHDSACASA-N 0 0 243.665 1.795 10 0 BDAERN CCC(F)(F)C(C)(C)Cn1ncc(N)n1 ZINC000725250222 538024691 /nfs/dbraw/zinc/02/46/91/538024691.db2.gz BUWZYPZITDAYKU-UHFFFAOYSA-N 0 0 218.251 1.932 10 0 BDAERN CCOc1cccc([C@@H](O)C[C@H]2CO2)c1 ZINC000616572470 349065880 /nfs/dbraw/zinc/06/58/80/349065880.db2.gz WAVMAJMDOLNKQT-RYUDHWBXSA-N 0 0 208.257 1.908 10 0 BDAERN C/C=C/C(=O)Nc1cnc(N)c(OC)c1 ZINC000616572486 349066671 /nfs/dbraw/zinc/06/66/71/349066671.db2.gz NKTADJIFDMBCRN-ONEGZZNKSA-N 0 0 207.233 1.187 10 0 BDAERN Nc1cnn(C[C@H]2CCCC(F)(F)C2)n1 ZINC000725250480 538026254 /nfs/dbraw/zinc/02/62/54/538026254.db2.gz KKNKZOIBLGVNOT-ZETCQYMHSA-N 0 0 216.235 1.686 10 0 BDAERN CCOC(=O)c1ccc(C(=O)OC)c(C)c1 ZINC000616578402 349124581 /nfs/dbraw/zinc/12/45/81/349124581.db2.gz RBWXPLBBYXEQMN-UHFFFAOYSA-N 0 0 222.240 1.958 10 0 BDAERN Cc1cc(-n2ncc(C(=O)[O-])c2N)cc(C)[nH+]1 ZINC000616579343 349134989 /nfs/dbraw/zinc/13/49/89/349134989.db2.gz SKFSKMLFBSYBPH-UHFFFAOYSA-N 0 0 232.243 1.165 10 0 BDAERN C[C@H](Cn1ncc(N)n1)c1ccccn1 ZINC000725250536 538025814 /nfs/dbraw/zinc/02/58/14/538025814.db2.gz LKVVYBHBIGGRTC-MRVPVSSYSA-N 0 0 203.249 1.059 10 0 BDAERN NC(=S)c1cccc(-c2ccccn2)n1 ZINC000006119013 190976259 /nfs/dbraw/zinc/97/62/59/190976259.db2.gz KZSRBEDGZFDJKC-UHFFFAOYSA-N 0 0 215.281 1.778 10 0 BDAERN CC(=O)Oc1ccc(-c2nnc(N)o2)cc1 ZINC000059500356 349225246 /nfs/dbraw/zinc/22/52/46/349225246.db2.gz IDBWWWTXNSKGOD-UHFFFAOYSA-N 0 0 219.200 1.244 10 0 BDAERN Cc1nc(C(C)C)oc1Cn1cnccc1=O ZINC000333306411 179897020 /nfs/dbraw/zinc/89/70/20/179897020.db2.gz UNMAORCYZDOBFB-UHFFFAOYSA-N 0 0 233.271 1.711 10 0 BDAERN C[C@H]1CC[N@H+](CC2CCCC2)[C@H]1C(=O)[O-] ZINC000299903719 349400852 /nfs/dbraw/zinc/40/08/52/349400852.db2.gz BDCSLTPFQKQIGC-GXSJLCMTSA-N 0 0 211.305 1.972 10 0 BDAERN c1nocc1[C@@H]1NCCc2ccccc21 ZINC000616586180 349383338 /nfs/dbraw/zinc/38/33/38/349383338.db2.gz FMSVOKLPZSJQTB-LBPRGKRZSA-N 0 0 200.241 1.910 10 0 BDAERN O=C([O-])[C@@H]1CC[C@@H]2C[C@H](C3CCC3)C[N@@H+]2C1 ZINC000725254226 538044182 /nfs/dbraw/zinc/04/41/82/538044182.db2.gz WWASVPVOGFSAMM-GRYCIOLGSA-N 0 0 223.316 1.972 10 0 BDAERN Cc1nc(CN(C)[C@@H](C)c2cnn(C)c2)no1 ZINC000180397454 179948334 /nfs/dbraw/zinc/94/83/34/179948334.db2.gz RRYMYLLAGMGJOT-QMMMGPOBSA-N 0 0 235.291 1.305 10 0 BDAERN CCCn1nc(C(=O)OC)c(CCF)c1N ZINC000725254331 538045538 /nfs/dbraw/zinc/04/55/38/538045538.db2.gz GXTDWJXTPZCZHT-UHFFFAOYSA-N 0 0 229.255 1.174 10 0 BDAERN O[C@H](Cc1ccsc1)c1csnn1 ZINC000159328640 350021090 /nfs/dbraw/zinc/02/10/90/350021090.db2.gz NNGQCQMMBPJIFB-MRVPVSSYSA-N 0 0 212.299 1.876 10 0 BDAERN Cn1ccnc1[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000087926643 191000258 /nfs/dbraw/zinc/00/02/58/191000258.db2.gz JDETYAZMJPLWGW-RKDXNWHRSA-N 0 0 208.261 1.779 10 0 BDAERN CCc1nn(C)cc1[C@H]1CC(=O)CCO1 ZINC000167948047 349422146 /nfs/dbraw/zinc/42/21/46/349422146.db2.gz BFYPLQDJGOOHLR-LLVKDONJSA-N 0 0 208.261 1.403 10 0 BDAERN C[C@@H]1CCN(Cc2nnc(Cl)s2)[C@H]1CO ZINC000299915828 350038566 /nfs/dbraw/zinc/03/85/66/350038566.db2.gz VKNYDFDBZLTVGJ-RQJHMYQMSA-N 0 0 247.751 1.394 10 0 BDAERN COC(=O)c1nn(C(C)C)c(N)c1CCF ZINC000725254458 538047282 /nfs/dbraw/zinc/04/72/82/538047282.db2.gz UHOSDPSAZLYMHG-UHFFFAOYSA-N 0 0 229.255 1.345 10 0 BDAERN CCCc1c(N)n(C2CC2)nc1C(=O)OC ZINC000725254606 538047927 /nfs/dbraw/zinc/04/79/27/538047927.db2.gz DNQTWOCBVOSHOG-UHFFFAOYSA-N 0 0 223.276 1.539 10 0 BDAERN C[C@@]1(CNC(=O)NCC(F)(F)F)CCCO1 ZINC000130023283 191009050 /nfs/dbraw/zinc/00/90/50/191009050.db2.gz MUKHVOGVETVNKI-QMMMGPOBSA-N 0 0 240.225 1.417 10 0 BDAERN COC(=O)[C@@H]1CCc2ccccc2N1C(C)=O ZINC000150252925 350068584 /nfs/dbraw/zinc/06/85/84/350068584.db2.gz NXLOWJBOQVZKHM-LBPRGKRZSA-N 0 0 233.267 1.527 10 0 BDAERN CC[C@]1(C)C[C@H]1C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000131613469 191016521 /nfs/dbraw/zinc/01/65/21/191016521.db2.gz RBZYBTHCHXVOGJ-OUJBWJOFSA-N 0 0 238.331 1.147 10 0 BDAERN Cc1nc(N)sc1SC[C@@H]1CNC(=O)O1 ZINC000020254125 180000514 /nfs/dbraw/zinc/00/05/14/180000514.db2.gz CYCDVTPRUZRSMA-YFKPBYRVSA-N 0 0 245.329 1.234 10 0 BDAERN COC(=O)[C@@H](N)Cc1ccc(OC)c(C)c1 ZINC000057515891 350128600 /nfs/dbraw/zinc/12/86/00/350128600.db2.gz LBYOBWSOJZETCR-JTQLQIEISA-N 0 0 223.272 1.046 10 0 BDAERN Cc1nc([C@@H](C)N[C@@H](C)C(N)=O)c(C)s1 ZINC000035792562 180038340 /nfs/dbraw/zinc/03/83/40/180038340.db2.gz CXJBNEHEFSTLOX-RITPCOANSA-N 0 0 227.333 1.284 10 0 BDAERN Cc1nc([C@H]([NH3+])C(C)C)sc1C(=O)[O-] ZINC000049815668 180053248 /nfs/dbraw/zinc/05/32/48/180053248.db2.gz FBBFQAGGPUTKSI-ZCFIWIBFSA-N 0 0 214.290 1.806 10 0 BDAERN C[C@@H]1CCC[C@H]([C@H]2C[NH2+]C[C@H]2C(=O)[O-])C1 ZINC000251769688 538057059 /nfs/dbraw/zinc/05/70/59/538057059.db2.gz KPBBMOZZBUNZBD-LMLFDSFASA-N 0 0 211.305 1.733 10 0 BDAERN Cc1nc2cc(Cl)ccn2c1C(N)=S ZINC000082694908 180080321 /nfs/dbraw/zinc/08/03/21/180080321.db2.gz VOADPNSQCPQEQZ-UHFFFAOYSA-N 0 0 225.704 1.930 10 0 BDAERN Cc1nc2cc(NCCO)c(N)cc2s1 ZINC000035342516 180084238 /nfs/dbraw/zinc/08/42/38/180084238.db2.gz YNFOCVFTZXXBNW-UHFFFAOYSA-N 0 0 223.301 1.591 10 0 BDAERN Cc1nc(C)c(-c2cc(=O)[nH]cn2)s1 ZINC000409428469 350136342 /nfs/dbraw/zinc/13/63/42/350136342.db2.gz FWJSQVBVOTVGLY-UHFFFAOYSA-N 0 0 207.258 1.923 10 0 BDAERN Cc1nc2ccc(Cl)cc2c(=O)n1N ZINC000003131506 180091029 /nfs/dbraw/zinc/09/10/29/180091029.db2.gz HWYFDAKXVXMVLV-UHFFFAOYSA-N 0 0 209.636 1.072 10 0 BDAERN Cc1nc2ccc(Cl)cn2c(=O)c1N ZINC000041219034 180091857 /nfs/dbraw/zinc/09/18/57/180091857.db2.gz SQZVUPVJDNSNKU-UHFFFAOYSA-N 0 0 209.636 1.239 10 0 BDAERN Cc1nc2ccc(OCCO)cc2s1 ZINC000062199791 180097138 /nfs/dbraw/zinc/09/71/38/180097138.db2.gz VKVOVGDNDXPOFA-UHFFFAOYSA-N 0 0 209.270 1.976 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)C1CCC1 ZINC000081580131 180110857 /nfs/dbraw/zinc/11/08/57/180110857.db2.gz JBLXXHYTMZDJRS-JTQLQIEISA-N 0 0 234.303 1.338 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)C=C1CCC1 ZINC000119402491 180110938 /nfs/dbraw/zinc/11/09/38/180110938.db2.gz YARZDHXWONXUKJ-NSHDSACASA-N 0 0 246.314 1.648 10 0 BDAERN C[C@@H]1CO[C@@H](C)CN1c1ccnc(Cl)n1 ZINC000051849541 350161329 /nfs/dbraw/zinc/16/13/29/350161329.db2.gz HJMDJPCYGLSNJI-SFYZADRCSA-N 0 0 227.695 1.744 10 0 BDAERN C[C@H](Cn1nnc(N)c1-c1ccnn1C)C1CC1 ZINC000725257060 538059002 /nfs/dbraw/zinc/05/90/02/538059002.db2.gz GDLRWWTZOXFHKP-MRVPVSSYSA-N 0 0 246.318 1.307 10 0 BDAERN Cn1nccc1-c1coc(Br)n1 ZINC000725257308 538063815 /nfs/dbraw/zinc/06/38/15/538063815.db2.gz KCMSYBGYZJTXOQ-UHFFFAOYSA-N 0 0 228.049 1.838 10 0 BDAERN Cc1sc2nc(C)c(N)c(=O)n2c1C ZINC000021356914 180116980 /nfs/dbraw/zinc/11/69/80/180116980.db2.gz JOEZRJNUHWRZNT-UHFFFAOYSA-N 0 0 209.274 1.263 10 0 BDAERN O=Cc1cccc2c1CCC21OCCO1 ZINC000102771399 191065211 /nfs/dbraw/zinc/06/52/11/191065211.db2.gz QUEMZPCJUBWWLX-UHFFFAOYSA-N 0 0 204.225 1.645 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1C[C@H]2CC[C@@H]1C2 ZINC000049715845 180164214 /nfs/dbraw/zinc/16/42/14/180164214.db2.gz BRPXCFWTVNBXOZ-GXSJLCMTSA-N 0 0 231.299 1.597 10 0 BDAERN Cc1ncc(N)cc1C(=O)NC[C@H]1CCCCO1 ZINC000042811441 180164266 /nfs/dbraw/zinc/16/42/66/180164266.db2.gz BQPGCRLATZTXCO-LLVKDONJSA-N 0 0 249.314 1.271 10 0 BDAERN CC[C@@H](C)[C@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257752 538068148 /nfs/dbraw/zinc/06/81/48/538068148.db2.gz VTXGBAKCXYQDBT-BDAKNGLRSA-N 0 0 248.334 1.868 10 0 BDAERN Cc1nccc(N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000078666011 180202239 /nfs/dbraw/zinc/20/22/39/180202239.db2.gz LTQAAKVFULFHRJ-GHMZBOCLSA-N 0 0 221.304 1.748 10 0 BDAERN Cc1nccc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000078666015 180205024 /nfs/dbraw/zinc/20/50/24/180205024.db2.gz LTQAAKVFULFHRJ-MNOVXSKESA-N 0 0 221.304 1.748 10 0 BDAERN Cc1ncccc1C(=O)N1CC[C@@H](CCO)C1 ZINC000123056911 180209483 /nfs/dbraw/zinc/20/94/83/180209483.db2.gz JUOCCZFKNXYLJY-NSHDSACASA-N 0 0 234.299 1.235 10 0 BDAERN Cc1nccn1CCN1CCc2cc(N)ccc21 ZINC000049330746 180254015 /nfs/dbraw/zinc/25/40/15/180254015.db2.gz DUJDSGCXELAUTR-UHFFFAOYSA-N 0 0 242.326 1.836 10 0 BDAERN O=c1occc2cc(CC3OCCO3)ccc21 ZINC000222919162 350255971 /nfs/dbraw/zinc/25/59/71/350255971.db2.gz CEOQQOURARFODB-UHFFFAOYSA-N 0 0 232.235 1.708 10 0 BDAERN CC1CCC(C(C)(C)S(N)(=O)=O)CC1 ZINC000725261263 538085762 /nfs/dbraw/zinc/08/57/62/538085762.db2.gz ACKDMIBPGYXZPK-UHFFFAOYSA-N 0 0 219.350 1.880 10 0 BDAERN Cc1nsc(N[C@H](C)[C@@H]2CCCO2)n1 ZINC000083648025 350266932 /nfs/dbraw/zinc/26/69/32/350266932.db2.gz LRFVTTJDSXDUIY-SVRRBLITSA-N 0 0 213.306 1.826 10 0 BDAERN Cc1ncn(Cc2cccnc2N)c1C ZINC000052733966 180289333 /nfs/dbraw/zinc/28/93/33/180289333.db2.gz DCFOEGFFFDNGDK-UHFFFAOYSA-N 0 0 202.261 1.525 10 0 BDAERN O[C@@H]1CCC[C@H]1n1cc(Br)cn1 ZINC000038054716 350301145 /nfs/dbraw/zinc/30/11/45/350301145.db2.gz ANYZYUZHYHEDJW-HTQZYQBOSA-N 0 0 231.093 1.732 10 0 BDAERN O=C([O-])[C@]1([NH+]2CCCCCC2)CCSC1 ZINC000038086341 350304517 /nfs/dbraw/zinc/30/45/17/350304517.db2.gz KAKOTKCJUDUZMA-NSHDSACASA-N 0 0 229.345 1.823 10 0 BDAERN CNC(=O)c1ccc(NC(=O)N[C@@H]2C[C@@H]2C)cc1 ZINC000076033626 350323410 /nfs/dbraw/zinc/32/34/10/350323410.db2.gz NZEIQNRJQDXKRR-GZMMTYOYSA-N 0 0 247.298 1.576 10 0 BDAERN Cc1ccc(NS(C)(=O)=O)c(C)c1N ZINC000037905032 350290822 /nfs/dbraw/zinc/29/08/22/350290822.db2.gz ISBBLQBTRJHWJX-UHFFFAOYSA-N 0 0 214.290 1.257 10 0 BDAERN C[C@H]1C[NH2+]CCN1C1CCC(C)(C(=O)[O-])CC1 ZINC000725263938 538090576 /nfs/dbraw/zinc/09/05/76/538090576.db2.gz CLELCNBHGFRSML-ZBOXLXRLSA-N 0 0 240.347 1.314 10 0 BDAERN Cc1ncnn1-c1ccc(Cl)c(N)c1 ZINC000082656031 180295927 /nfs/dbraw/zinc/29/59/27/180295927.db2.gz GIOGDZVMHVNPFA-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN Cc1ncoc1-c1nc([C@@H]2CCCCN2)no1 ZINC000083334095 180297053 /nfs/dbraw/zinc/29/70/53/180297053.db2.gz OODOTUVKKPHISL-QMMMGPOBSA-N 0 0 234.259 1.848 10 0 BDAERN Cc1nn(-c2c(N)c(C)nn2C)c(C)c1C ZINC000040728616 180327025 /nfs/dbraw/zinc/32/70/25/180327025.db2.gz JFGTUOVTRVVWFW-UHFFFAOYSA-N 0 0 219.292 1.422 10 0 BDAERN Cc1nn(-c2ccc(Cl)cc2)c(N)c1CO ZINC000005938064 180328521 /nfs/dbraw/zinc/32/85/21/180328521.db2.gz VDWXDSYOVZNSJR-UHFFFAOYSA-N 0 0 237.690 1.909 10 0 BDAERN Cc1nn(-c2cc[nH+]cc2)c(Cl)c1C(=O)[O-] ZINC000035779520 180331121 /nfs/dbraw/zinc/33/11/21/180331121.db2.gz WGYLGGGCEMKJLP-UHFFFAOYSA-N 0 0 237.646 1.927 10 0 BDAERN CC(=O)CC(=O)N[C@@H]1CC[C@@H](C)C[C@@H]1C ZINC000226198367 350407226 /nfs/dbraw/zinc/40/72/26/350407226.db2.gz IHOVUJOOLPEFPF-WCABBAIRSA-N 0 0 211.305 1.906 10 0 BDAERN Cc1nn(C)c(C)c1C(=O)Nc1ccncc1N ZINC000062725886 180333931 /nfs/dbraw/zinc/33/39/31/180333931.db2.gz LXGXWJDXRFKXNQ-UHFFFAOYSA-N 0 0 245.286 1.266 10 0 BDAERN O=C(NCCCO)[C@H]1C[C@@H]1C1CCCCC1 ZINC000162803035 350433167 /nfs/dbraw/zinc/43/31/67/350433167.db2.gz XNQJIAYWXHBQJN-NEPJUHHUSA-N 0 0 225.332 1.701 10 0 BDAERN O=C(NCCCO)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000162803270 350433172 /nfs/dbraw/zinc/43/31/72/350433172.db2.gz XNQJIAYWXHBQJN-VXGBXAGGSA-N 0 0 225.332 1.701 10 0 BDAERN Cc1nn(C)c(N(CC(C)C)C2CC2)c1N ZINC000042556661 180352794 /nfs/dbraw/zinc/35/27/94/180352794.db2.gz FFZKEJYILGMEGK-UHFFFAOYSA-N 0 0 222.336 1.936 10 0 BDAERN Cc1nn(C)c(N(C)[C@H](C)C2CC2)c1N ZINC000036783264 180354014 /nfs/dbraw/zinc/35/40/14/180354014.db2.gz WLDRKAHEMUZAGX-MRVPVSSYSA-N 0 0 208.309 1.545 10 0 BDAERN Cc1nn(C)c(NCCOc2ccccc2)c1N ZINC000042895294 180358160 /nfs/dbraw/zinc/35/81/60/180358160.db2.gz LKCBIIFJTQRPBF-UHFFFAOYSA-N 0 0 246.314 1.802 10 0 BDAERN Cc1nn(C)c(NCCc2ccco2)c1N ZINC000042587149 180358223 /nfs/dbraw/zinc/35/82/23/180358223.db2.gz NBKRTCDOLBGRPU-UHFFFAOYSA-N 0 0 220.276 1.558 10 0 BDAERN Cc1nn(C)c(OCc2ccco2)c1C=O ZINC000026514726 180359381 /nfs/dbraw/zinc/35/93/81/180359381.db2.gz GOKQLYFELIISBU-UHFFFAOYSA-N 0 0 220.228 1.713 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)c2ccccn2)c1N ZINC000036749400 180360871 /nfs/dbraw/zinc/36/08/71/180360871.db2.gz HTYSSKRBAVOJQJ-QMMMGPOBSA-N 0 0 231.303 1.879 10 0 BDAERN C[C@@H](c1ccco1)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000226443946 350431136 /nfs/dbraw/zinc/43/11/36/350431136.db2.gz LQWJZKOIFBULQD-DTWKUNHWSA-N 0 0 209.245 1.747 10 0 BDAERN NC(=[NH2+])NCCCCCCCCC(=O)[O-] ZINC000034627354 350472437 /nfs/dbraw/zinc/47/24/37/350472437.db2.gz BOCSYEQNOHQAAK-UHFFFAOYSA-N 0 0 215.297 1.075 10 0 BDAERN COC[C@H]1CN(c2ncccc2N)CC1(C)C ZINC000409434217 350473136 /nfs/dbraw/zinc/47/31/36/350473136.db2.gz OOCRYJRAGMWKKE-SNVBAGLBSA-N 0 0 235.331 1.773 10 0 BDAERN CC(C)(CC(N)=O)Nc1nc(Cl)cs1 ZINC000227072140 350477778 /nfs/dbraw/zinc/47/77/78/350477778.db2.gz ARJMLGXNBSBGJT-UHFFFAOYSA-N 0 0 233.724 1.862 10 0 BDAERN CC1(C(=O)N2CC[C@H](CCO)C2)CCCC1 ZINC000162952775 350483229 /nfs/dbraw/zinc/48/32/29/350483229.db2.gz VHGNXGSXBMZNAY-LLVKDONJSA-N 0 0 225.332 1.798 10 0 BDAERN Cc1nn(CC(=O)N2CCCC2)cc1Cl ZINC000002779179 180383919 /nfs/dbraw/zinc/38/39/19/180383919.db2.gz BSEJNWGKLOBEPE-UHFFFAOYSA-N 0 0 227.695 1.467 10 0 BDAERN C[C@@H]1OCC[C@@H]1Nc1nccc2nccnc21 ZINC000621285225 350508212 /nfs/dbraw/zinc/50/82/12/350508212.db2.gz RPUYQWUKIZKCCP-IUCAKERBSA-N 0 0 230.271 1.614 10 0 BDAERN Cc1nn([C@@H]2CCC[C@@H]2O)c(N)c1Cl ZINC000054599387 180391991 /nfs/dbraw/zinc/39/19/91/180391991.db2.gz HWIXBHNBEIASPB-RQJHMYQMSA-N 0 0 215.684 1.513 10 0 BDAERN Cc1nn(Cc2noc(C3CC3)n2)c(C)c1CO ZINC000049337930 180392166 /nfs/dbraw/zinc/39/21/66/180392166.db2.gz NSCYIDAXCHNYQU-UHFFFAOYSA-N 0 0 248.286 1.301 10 0 BDAERN Cc1nn([C@H]2CCCC[C@H]2O)c(N)c1Cl ZINC000054599872 180393519 /nfs/dbraw/zinc/39/35/19/180393519.db2.gz BYCQHYGGYLFDGX-JGVFFNPUSA-N 0 0 229.711 1.903 10 0 BDAERN CCn1c(C(F)(F)C(F)F)n[nH]c1=S ZINC000228200119 350532508 /nfs/dbraw/zinc/53/25/08/350532508.db2.gz SPGKWKBAZFBUNK-UHFFFAOYSA-N 0 0 229.202 1.944 10 0 BDAERN Cn1cccc1-c1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266480 538095160 /nfs/dbraw/zinc/09/51/60/538095160.db2.gz AZZGKZZWQQJEHI-UHFFFAOYSA-N 0 0 248.286 1.766 10 0 BDAERN COC[C@@H](C)NCc1occc1C(=O)OC ZINC000309482753 350576315 /nfs/dbraw/zinc/57/63/15/350576315.db2.gz UIHSFXSFYORPIQ-MRVPVSSYSA-N 0 0 227.260 1.191 10 0 BDAERN Cc1nnc(COc2ccc(N)cc2F)n1C ZINC000035696506 180415585 /nfs/dbraw/zinc/41/55/85/180415585.db2.gz WOAYOQXYDWROTP-UHFFFAOYSA-N 0 0 236.250 1.424 10 0 BDAERN O=C(CSCCO)c1ccccc1F ZINC000037352808 362967117 /nfs/dbraw/zinc/96/71/17/362967117.db2.gz UFHOWLGCQYCRIM-UHFFFAOYSA-N 0 0 214.261 1.734 10 0 BDAERN NC(=O)N1CCO[C@@H](c2ccccc2F)CC1 ZINC000616594190 350592237 /nfs/dbraw/zinc/59/22/37/350592237.db2.gz OIPYSLOGLVBDJX-LLVKDONJSA-N 0 0 238.262 1.668 10 0 BDAERN Cc1nnc(NC(=O)[C@@H]2CCCO[C@@H]2C)s1 ZINC000189222385 180431256 /nfs/dbraw/zinc/43/12/56/180431256.db2.gz UEIBMTZJXMFXQP-HTRCEHHLSA-N 0 0 241.316 1.600 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cocn1 ZINC000725266367 538096953 /nfs/dbraw/zinc/09/69/53/538096953.db2.gz OHDOLQZTFMIQFT-UHFFFAOYSA-N 0 0 236.231 1.415 10 0 BDAERN COC(=O)c1cn([C@H](C)c2ccccc2)nn1 ZINC000231844205 350640276 /nfs/dbraw/zinc/64/02/76/350640276.db2.gz KVPPNXXLFPRPAG-SECBINFHSA-N 0 0 231.255 1.674 10 0 BDAERN CC[N@@H+]1CCOC[C@@H](c2ccccc2C(=O)[O-])C1 ZINC000616598129 350655032 /nfs/dbraw/zinc/65/50/32/350655032.db2.gz OYAUBQWDQJIKPT-NSHDSACASA-N 0 0 249.310 1.821 10 0 BDAERN CCOCc1ccc(-c2nn[nH]n2)cc1 ZINC000095175885 350655788 /nfs/dbraw/zinc/65/57/88/350655788.db2.gz KWSAIRBSYSXNOY-UHFFFAOYSA-N 0 0 204.233 1.403 10 0 BDAERN c1cnc(OC2CCCC2)c(-c2nn[nH]n2)c1 ZINC000095220233 350656274 /nfs/dbraw/zinc/65/62/74/350656274.db2.gz NKXCYOJLKQAODU-UHFFFAOYSA-N 0 0 231.259 1.583 10 0 BDAERN CCN(CC)c1ccc(-c2nn[nH]n2)cn1 ZINC000095299908 350658112 /nfs/dbraw/zinc/65/81/12/350658112.db2.gz TUJXQGYUFMANSA-UHFFFAOYSA-N 0 0 218.264 1.108 10 0 BDAERN Cc1noc(CNc2cc(N)ccc2C)n1 ZINC000053735513 180489879 /nfs/dbraw/zinc/48/98/79/180489879.db2.gz XHSFQEGNWHLAQZ-UHFFFAOYSA-N 0 0 218.260 1.881 10 0 BDAERN OCCN1CCOCC[C@@H]1c1ccccc1F ZINC000616599936 350777160 /nfs/dbraw/zinc/77/71/60/350777160.db2.gz ZEXDNVXKESKDLA-CYBMUJFWSA-N 0 0 239.290 1.581 10 0 BDAERN O[C@@H]1COC[C@H]1Sc1nc2ccccc2[nH]1 ZINC000304233571 350778672 /nfs/dbraw/zinc/77/86/72/350778672.db2.gz LOZIMMPJMSKUPB-NXEZZACHSA-N 0 0 236.296 1.415 10 0 BDAERN CC(=O)N1CCCC[C@H](c2ccncn2)C1 ZINC000616602894 350788067 /nfs/dbraw/zinc/78/80/67/350788067.db2.gz RWWRVFGKZXAUBU-NSHDSACASA-N 0 0 219.288 1.593 10 0 BDAERN COC(=O)N1CCC[C@@H]1c1ccccc1C(N)=O ZINC000616607208 350800344 /nfs/dbraw/zinc/80/03/44/350800344.db2.gz LQYBPXPEENVOLN-LLVKDONJSA-N 0 0 248.282 1.689 10 0 BDAERN COC(=O)N1CCC[C@H]1c1cccc(C(N)=O)c1 ZINC000616607400 350800988 /nfs/dbraw/zinc/80/09/88/350800988.db2.gz PXASRORSURHJOF-NSHDSACASA-N 0 0 248.282 1.689 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1cnno1 ZINC000616607953 350802289 /nfs/dbraw/zinc/80/22/89/350802289.db2.gz ZEGMHSASFOAWFN-ZETCQYMHSA-N 0 0 211.221 1.363 10 0 BDAERN [NH3+]CCN1CCC[C@@H](c2ccccc2C(=O)[O-])C1 ZINC000616609542 350803744 /nfs/dbraw/zinc/80/37/44/350803744.db2.gz ZJJOHRCWJQBPBI-LLVKDONJSA-N 0 0 248.326 1.523 10 0 BDAERN NC(=O)N1CCC[C@H]1c1cc2ccccc2nn1 ZINC000616610582 350806363 /nfs/dbraw/zinc/80/63/63/350806363.db2.gz VADICYKIJKXXJU-LBPRGKRZSA-N 0 0 242.282 1.845 10 0 BDAERN NC(=O)N1CCC[C@H]1c1ccc(N)cc1 ZINC000616610614 350806423 /nfs/dbraw/zinc/80/64/23/350806423.db2.gz VZOAYLXSDOCTRL-JTQLQIEISA-N 0 0 205.261 1.484 10 0 BDAERN NC(=O)N1CC[C@H](c2ccc3ccnnc3c2)C1 ZINC000616610833 350807114 /nfs/dbraw/zinc/80/71/14/350807114.db2.gz GBCLZBGSBOSIOY-NSHDSACASA-N 0 0 242.282 1.498 10 0 BDAERN CCOC(=O)N1CC[C@H](OC(F)(F)F)C1 ZINC000616610210 350808300 /nfs/dbraw/zinc/80/83/00/350808300.db2.gz KYGGFDDCWSGEKY-LURJTMIESA-N 0 0 227.182 1.754 10 0 BDAERN NC(=O)N1CC[C@H](c2cnnc3ccccc32)C1 ZINC000616611131 350809933 /nfs/dbraw/zinc/80/99/33/350809933.db2.gz NSELIZLVEXTTRJ-VIFPVBQESA-N 0 0 242.282 1.498 10 0 BDAERN CC[C@@H]1CC[C@@H](C)N(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000382461893 350833617 /nfs/dbraw/zinc/83/36/17/350833617.db2.gz AGFRICBDYYPYCK-GMTAPVOTSA-N 0 0 238.331 1.160 10 0 BDAERN OCCN1CCCC[C@@H]1OC(F)(F)F ZINC000616614572 350835596 /nfs/dbraw/zinc/83/55/96/350835596.db2.gz VJSYNWBPNPPGMZ-ZETCQYMHSA-N 0 0 213.199 1.327 10 0 BDAERN C[C@@H]1CCO[C@@H]1[C@@H](NN)c1ccsn1 ZINC000306682938 350839295 /nfs/dbraw/zinc/83/92/95/350839295.db2.gz TYGGYPPSBYCRTR-YEPSODPASA-N 0 0 213.306 1.073 10 0 BDAERN C[N@@H+]1CCC[C@@](O)(c2cscn2)CC1 ZINC000306683023 350839536 /nfs/dbraw/zinc/83/95/36/350839536.db2.gz UICHDDIDWSUIKA-JTQLQIEISA-N 0 0 212.318 1.446 10 0 BDAERN C[C@@H]1CC[C@@](O)(C(F)(F)Br)C[NH2+]1 ZINC000306689761 350844062 /nfs/dbraw/zinc/84/40/62/350844062.db2.gz OPZKRIXLNQORML-RITPCOANSA-N 0 0 244.079 1.477 10 0 BDAERN C[C@H]1CC[C@@](O)(C(F)(F)Br)C[NH2+]1 ZINC000306689762 350844201 /nfs/dbraw/zinc/84/42/01/350844201.db2.gz OPZKRIXLNQORML-WDSKDSINSA-N 0 0 244.079 1.477 10 0 BDAERN CC[C@H](O)C(=O)Nc1nc(C)cs1 ZINC000306702022 350851390 /nfs/dbraw/zinc/85/13/90/350851390.db2.gz HLYAKPBPQMYQFF-LURJTMIESA-N 0 0 200.263 1.161 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccncc1 ZINC000616616054 350853441 /nfs/dbraw/zinc/85/34/41/350853441.db2.gz NEZKEWVKURCMRT-JTQLQIEISA-N 0 0 205.261 1.687 10 0 BDAERN Cc1nonc1NC(=O)OC[C@H]1CCCO1 ZINC000001514911 180515232 /nfs/dbraw/zinc/51/52/32/180515232.db2.gz JTYDHWZVFPCMBP-SSDOTTSWSA-N 0 0 227.220 1.106 10 0 BDAERN CCOC(=O)N1CCC[C@H](c2ccnnc2)C1 ZINC000616617301 350863619 /nfs/dbraw/zinc/86/36/19/350863619.db2.gz MWBXXJZLHMWTJJ-NSHDSACASA-N 0 0 235.287 1.813 10 0 BDAERN COC(=O)N1CCC[C@H](c2ccncn2)C1 ZINC000616617279 350864420 /nfs/dbraw/zinc/86/44/20/350864420.db2.gz LNFHENDBNCMUCZ-VIFPVBQESA-N 0 0 221.260 1.422 10 0 BDAERN FC(F)C1(N[C@H]2CCOC2)CCCC1 ZINC000306729687 350898760 /nfs/dbraw/zinc/89/87/60/350898760.db2.gz OTFUJCATQPYJKU-QMMMGPOBSA-N 0 0 205.248 1.943 10 0 BDAERN Cc1nc(-c2nc(C)cc(CO)n2)co1 ZINC000306731353 350899592 /nfs/dbraw/zinc/89/95/92/350899592.db2.gz QQWOZCUTKMOIBP-UHFFFAOYSA-N 0 0 205.217 1.241 10 0 BDAERN C[C@H]1CSC[C@]1(O)Cc1nccs1 ZINC000306736452 350907286 /nfs/dbraw/zinc/90/72/86/350907286.db2.gz XLXIECRJBMSHFI-IONNQARKSA-N 0 0 215.343 1.800 10 0 BDAERN Cc1nc(CCNc2nccs2)no1 ZINC000226319434 350909373 /nfs/dbraw/zinc/90/93/73/350909373.db2.gz FBLKUVNVHOJGOI-UHFFFAOYSA-N 0 0 210.262 1.489 10 0 BDAERN C[C@H]1CC[C@H]1[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000306738992 350912267 /nfs/dbraw/zinc/91/22/67/350912267.db2.gz SALNETAGDIZPRE-ZRUFSTJUSA-N 0 0 211.305 1.828 10 0 BDAERN NC(=O)N1CCC(c2ccccc2N)CC1 ZINC000616619195 350926733 /nfs/dbraw/zinc/92/67/33/350926733.db2.gz ATJLFRQVSMKPDN-UHFFFAOYSA-N 0 0 219.288 1.527 10 0 BDAERN CC(=O)N1CCC(c2ccccc2CCO)CC1 ZINC000616619852 350928268 /nfs/dbraw/zinc/92/82/68/350928268.db2.gz JTMVJWJVBWBCGY-UHFFFAOYSA-N 0 0 247.338 1.947 10 0 BDAERN NC(=O)N1CCC[C@@H](c2ccc(CCO)cc2)C1 ZINC000616619962 350928340 /nfs/dbraw/zinc/92/83/40/350928340.db2.gz LTYPTTQZCAEKIQ-CYBMUJFWSA-N 0 0 248.326 1.480 10 0 BDAERN OC[C@@]1(Cc2nccs2)CCCOC1 ZINC000228653078 350936385 /nfs/dbraw/zinc/93/63/85/350936385.db2.gz WACHTDZBQPVPPF-JTQLQIEISA-N 0 0 213.302 1.475 10 0 BDAERN NC(=O)N1CCC[C@H](c2ccncc2)C1 ZINC000616620217 350936990 /nfs/dbraw/zinc/93/69/90/350936990.db2.gz HUHMIYYOHYSYFW-JTQLQIEISA-N 0 0 205.261 1.340 10 0 BDAERN Cc1ccc(-c2nnc(Br)o2)nn1 ZINC000306712593 350873852 /nfs/dbraw/zinc/87/38/52/350873852.db2.gz ZKAVWUVFBKXVLQ-UHFFFAOYSA-N 0 0 241.048 1.598 10 0 BDAERN Cc1nc([C@H](O)c2ccsn2)cs1 ZINC000306715424 350876773 /nfs/dbraw/zinc/87/67/73/350876773.db2.gz YVQRPZWTRZVXGD-MRVPVSSYSA-N 0 0 212.299 1.990 10 0 BDAERN Cc1nnsc1C[C@@H]1CCCC[C@@H]1O ZINC000306721162 350888709 /nfs/dbraw/zinc/88/87/09/350888709.db2.gz DHVLUOIBUBJMCK-IUCAKERBSA-N 0 0 212.318 1.940 10 0 BDAERN O=c1ccc(N[C@H]2CCCSC2)n[nH]1 ZINC000306724534 350893676 /nfs/dbraw/zinc/89/36/76/350893676.db2.gz ITYDJCHYRKRFSJ-ZETCQYMHSA-N 0 0 211.290 1.077 10 0 BDAERN O=c1ccc(N[C@@H]2CCCSC2)n[nH]1 ZINC000306724533 350894097 /nfs/dbraw/zinc/89/40/97/350894097.db2.gz ITYDJCHYRKRFSJ-SSDOTTSWSA-N 0 0 211.290 1.077 10 0 BDAERN C[C@@H](Nc1cccc(Cl)n1)[C@H](C)O ZINC000306759847 350965778 /nfs/dbraw/zinc/96/57/78/350965778.db2.gz PYAOSLXTNHAOJQ-RQJHMYQMSA-N 0 0 200.669 1.916 10 0 BDAERN O=S(=O)(NC1CCC1)c1ccnc(Cl)c1 ZINC000052210712 350968031 /nfs/dbraw/zinc/96/80/31/350968031.db2.gz ATIKMMZXVDVNMO-UHFFFAOYSA-N 0 0 246.719 1.566 10 0 BDAERN O=C1CCC(O)(Cc2cncs2)CC1 ZINC000159671185 350971478 /nfs/dbraw/zinc/97/14/78/350971478.db2.gz SVXBXWCYXUTJFK-UHFFFAOYSA-N 0 0 211.286 1.560 10 0 BDAERN C[S@](=O)Nc1ncccc1Br ZINC000306771529 351007995 /nfs/dbraw/zinc/00/79/95/351007995.db2.gz CLBJPZSZZHUTKW-NSHDSACASA-N 0 0 235.106 1.550 10 0 BDAERN O[C@H](Cc1cncs1)[C@H]1CSCCS1 ZINC000159704142 350977172 /nfs/dbraw/zinc/97/71/72/350977172.db2.gz NLYMNDGXLSAVQS-RKDXNWHRSA-N 0 0 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/nfs/dbraw/zinc/27/76/22/188277622.db2.gz OVCSCTWNUIJLJH-UHFFFAOYSA-N 0 0 203.201 1.051 10 0 BDAERN CC(=O)Nc1ccc(-c2c[nH]c(=O)cn2)cc1 ZINC000005160727 188277807 /nfs/dbraw/zinc/27/78/07/188277807.db2.gz VZXIAVMLJCJLPP-UHFFFAOYSA-N 0 0 229.239 1.045 10 0 BDAERN CC(C)(C)c1noc(-c2c[nH]nc2N)n1 ZINC000035279391 188277849 /nfs/dbraw/zinc/27/78/49/188277849.db2.gz BQLKPSWRAWCQPH-UHFFFAOYSA-N 0 0 207.237 1.339 10 0 BDAERN CC(C)N(C)C(=O)[C@@H]1CNc2ccccc2O1 ZINC000019438640 188280701 /nfs/dbraw/zinc/28/07/01/188280701.db2.gz CDLAFEMIQQTBIG-LBPRGKRZSA-N 0 0 234.299 1.726 10 0 BDAERN CC(C)N(C)c1ccc(C(N)=S)cn1 ZINC000019481639 188280724 /nfs/dbraw/zinc/28/07/24/188280724.db2.gz ICEZFEALCSKUMU-UHFFFAOYSA-N 0 0 209.318 1.560 10 0 BDAERN NC(=S)c1ccc(CN2CCOCC2)cc1 ZINC000019506053 188280866 /nfs/dbraw/zinc/28/08/66/188280866.db2.gz UJPDHHUPWNPCBC-UHFFFAOYSA-N 0 0 236.340 1.153 10 0 BDAERN NC(=S)c1ccc(NC[C@@H]2CCCO2)cc1 ZINC000019866995 188281979 /nfs/dbraw/zinc/28/19/79/188281979.db2.gz 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10 0 BDAERN CC(C)(NCc1c(F)cccc1Cl)C(N)=O ZINC000040674242 188292473 /nfs/dbraw/zinc/29/24/73/188292473.db2.gz MWWFOEFXPHRILP-UHFFFAOYSA-N 0 0 244.697 1.833 10 0 BDAERN CC(C)[N@H+](CCO)[C@H](C(=O)[O-])c1ccccc1 ZINC000042479973 188293694 /nfs/dbraw/zinc/29/36/94/188293694.db2.gz GJDXZPTYHGISLD-LBPRGKRZSA-N 0 0 237.299 1.515 10 0 BDAERN Cn1ccnc1C(=O)[C@@H](N)c1ccccc1 ZINC000082534932 188294723 /nfs/dbraw/zinc/29/47/23/188294723.db2.gz SAYLPLLXSGKFCV-JTQLQIEISA-N 0 0 215.256 1.303 10 0 BDAERN COc1ccc([C@H](C[NH3+])CC(=O)[O-])cc1F ZINC000083050593 188295442 /nfs/dbraw/zinc/29/54/42/188295442.db2.gz MWOOFMOOKLFXIV-QMMMGPOBSA-N 0 0 227.235 1.351 10 0 BDAERN CC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 ZINC000043463744 188295495 /nfs/dbraw/zinc/29/54/95/188295495.db2.gz ZFWONTGYGSJHLH-UHFFFAOYSA-N 0 0 233.193 1.333 10 0 BDAERN CC(C)(C)[C@@H](O)Cn1ncc2ccccc2c1=O ZINC000044181796 188296111 /nfs/dbraw/zinc/29/61/11/188296111.db2.gz ILWKAPDKUAYDEW-LBPRGKRZSA-N 0 0 246.310 1.804 10 0 BDAERN OC[C@@H]1CO[C@@H](c2cccc(Cl)c2)O1 ZINC000049815731 188298816 /nfs/dbraw/zinc/29/88/16/188298816.db2.gz ULSOYXUEKRRUQA-NXEZZACHSA-N 0 0 214.648 1.746 10 0 BDAERN COc1ccc(N)cc1C(=O)N[C@@H]1C[C@@H]1C ZINC000052268614 188299597 /nfs/dbraw/zinc/29/95/97/188299597.db2.gz JYVFGCJBWUAETC-OIBJUYFYSA-N 0 0 220.272 1.416 10 0 BDAERN CC(C)(C)[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000055352021 188300226 /nfs/dbraw/zinc/30/02/26/188300226.db2.gz ALKVMXHCMHJZOQ-LLVKDONJSA-N 0 0 247.294 1.690 10 0 BDAERN CC(C)[C@H](C)NC(=O)c1csc(N)n1 ZINC000055185322 188300642 /nfs/dbraw/zinc/30/06/42/188300642.db2.gz FZYLOMLCJKNHHZ-LURJTMIESA-N 0 0 213.306 1.500 10 0 BDAERN COc1ccc([C@H](O)[C@H]2COCCO2)c(F)c1 ZINC000055303556 188300839 /nfs/dbraw/zinc/30/08/39/188300839.db2.gz QZOYETJWGIWHHV-NEPJUHHUSA-N 0 0 242.246 1.283 10 0 BDAERN CC(C)c1ccc(C(=O)C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000057954458 188301132 /nfs/dbraw/zinc/30/11/32/188301132.db2.gz RDHVYXBCTDLUHZ-LLVKDONJSA-N 0 0 235.283 1.795 10 0 BDAERN C[C@H](O)c1ccc(CN2CCOCC2)cc1 ZINC000058019795 188301405 /nfs/dbraw/zinc/30/14/05/188301405.db2.gz PJHXQFNDUSKHQH-NSHDSACASA-N 0 0 221.300 1.572 10 0 BDAERN Clc1nc(Cl)nc(NC2CCOCC2)n1 ZINC000061518372 188302148 /nfs/dbraw/zinc/30/21/48/188302148.db2.gz UBAJNGYNJRXPQY-UHFFFAOYSA-N 0 0 249.101 1.769 10 0 BDAERN NC(=S)c1ccc(NC[C@@H]2CCOC2)cc1 ZINC000061147243 188302695 /nfs/dbraw/zinc/30/26/95/188302695.db2.gz YTXVJYHQCGTWRQ-VIFPVBQESA-N 0 0 236.340 1.769 10 0 BDAERN Clc1nc(Cl)nc(NC[C@@H]2CCOC2)n1 ZINC000061519262 188302705 /nfs/dbraw/zinc/30/27/05/188302705.db2.gz SYJYRQNLYMOPOR-YFKPBYRVSA-N 0 0 249.101 1.627 10 0 BDAERN Brc1nnc(-c2ccon2)s1 ZINC000071051829 188305661 /nfs/dbraw/zinc/30/56/61/188305661.db2.gz BSBPZRPVKNMTBV-UHFFFAOYSA-N 0 0 232.062 1.956 10 0 BDAERN CC(=O)Nc1cc(C=O)cc(C(C)=O)c1 ZINC000095764464 188320680 /nfs/dbraw/zinc/32/06/80/188320680.db2.gz BZNYALMPDFYAOQ-UHFFFAOYSA-N 0 0 205.213 1.660 10 0 BDAERN CC(C)(C)c1ccc(S(N)(=O)=O)cc1O ZINC000095709861 188320839 /nfs/dbraw/zinc/32/08/39/188320839.db2.gz FRFJTHDCBAMEPN-UHFFFAOYSA-N 0 0 229.301 1.337 10 0 BDAERN C[C@H]1CN(C(=O)c2ccc(O)cc2)CCN1C ZINC000104144581 188323567 /nfs/dbraw/zinc/32/35/67/188323567.db2.gz PWGSVUDTFFTSOB-JTQLQIEISA-N 0 0 234.299 1.168 10 0 BDAERN CCOc1ccccc1-c1nc(O)c(C)c(=O)[nH]1 ZINC000104124999 188323626 /nfs/dbraw/zinc/32/36/26/188323626.db2.gz CEAMEPBLHPYDKU-UHFFFAOYSA-N 0 0 246.266 1.850 10 0 BDAERN CC(=O)N(C)Cc1cccc(N[C@@H]2CCOC2)c1 ZINC000104069270 188323917 /nfs/dbraw/zinc/32/39/17/188323917.db2.gz JCNCJJDEKLYABL-CQSZACIVSA-N 0 0 248.326 1.866 10 0 BDAERN CC(=O)CSc1nc2cccnc2[nH]1 ZINC000075952580 188310112 /nfs/dbraw/zinc/31/01/12/188310112.db2.gz QFKVGQKICOFVCR-UHFFFAOYSA-N 0 0 207.258 1.639 10 0 BDAERN CC(=O)OCCCNc1cc(C)nc2c[nH]nc21 ZINC000079514508 188312350 /nfs/dbraw/zinc/31/23/50/188312350.db2.gz FOMOTVTZWRWERO-UHFFFAOYSA-N 0 0 248.286 1.631 10 0 BDAERN COc1ccc(N)cc1C(=O)c1nccn1C ZINC000079887180 188312354 /nfs/dbraw/zinc/31/23/54/188312354.db2.gz 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Cc1cc(N)nc(-c2ccc(O)cc2)n1 ZINC000050866360 188328996 /nfs/dbraw/zinc/32/89/96/188328996.db2.gz LLTQHSLKIUDCQA-UHFFFAOYSA-N 0 0 201.229 1.740 10 0 BDAERN OC1(CNc2cc(Cl)ncn2)CCC1 ZINC000131285361 353366438 /nfs/dbraw/zinc/36/64/38/353366438.db2.gz ODYMCGRAFZXXRR-UHFFFAOYSA-N 0 0 213.668 1.457 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1ccc(S(C)(=O)=O)cc1 ZINC000052291559 188332845 /nfs/dbraw/zinc/33/28/45/188332845.db2.gz AWKNQAXQDTXFFF-KCJUWKMLSA-N 0 0 225.313 1.910 10 0 BDAERN C[C@@H](C(=O)[O-])C1C[NH+]([C@H]2CCC[C@H]2C)C1 ZINC000130200816 353345263 /nfs/dbraw/zinc/34/52/63/353345263.db2.gz VWSLCXHTBGVCIU-KKZNHRDASA-N 0 0 211.305 1.828 10 0 BDAERN CC(C)[C@H](O)CC(=O)Nn1cnc2ccccc21 ZINC000154880901 188333571 /nfs/dbraw/zinc/33/35/71/188333571.db2.gz JFMCQMOBVCBSOA-GFCCVEGCSA-N 0 0 247.298 1.513 10 0 BDAERN Cc1ccc(C)c(Cc2nc(N)n[nH]2)c1 ZINC000053142347 188335325 /nfs/dbraw/zinc/33/53/25/188335325.db2.gz BUBDUAYIOAFMNG-UHFFFAOYSA-N 0 0 202.261 1.595 10 0 BDAERN CC1(C)OC[C@@H]([C@@H](O)Cc2ccccc2)O1 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Cc1cc(NC(=O)N[C@H]2C[C@H]2C)n(C)n1 ZINC000075958722 370193372 /nfs/dbraw/zinc/19/33/72/370193372.db2.gz XWLZOVLCXXLSJJ-SVRRBLITSA-N 0 0 208.265 1.258 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)NCCCOCC1CC1 ZINC000076053760 370207656 /nfs/dbraw/zinc/20/76/56/370207656.db2.gz HYKZWMKEAGKBBX-GXSJLCMTSA-N 0 0 226.320 1.511 10 0 BDAERN COc1cc(C[NH2+][C@@H]2C[C@H]2CO)ccc1C ZINC000309896265 370273373 /nfs/dbraw/zinc/27/33/73/370273373.db2.gz FZRUIHVWXSPSJY-NWDGAFQWSA-N 0 0 221.300 1.474 10 0 BDAERN C=Cc1ccc2c(c1CCO)COC2=O ZINC000113514099 370417978 /nfs/dbraw/zinc/41/79/78/370417978.db2.gz OTFAQOMGMLUXIA-UHFFFAOYSA-N 0 0 204.225 1.535 10 0 BDAERN OCc1ncc(C2OCCO2)cc1Cl ZINC000113603725 370441217 /nfs/dbraw/zinc/44/12/17/370441217.db2.gz UQWUUJPJTJJXFH-UHFFFAOYSA-N 0 0 215.636 1.273 10 0 BDAERN C[C@H]1C(c2ccccc2)=[N+]([O-])C(C)(C)N1O ZINC000225395885 370515861 /nfs/dbraw/zinc/51/58/61/370515861.db2.gz ARYNJMFJBUVFSS-VIFPVBQESA-N 0 0 221.280 1.707 10 0 BDAERN CCC1=[N+]([O-])C(C)(C)C(c2ccccc2)=[N+]1[O-] 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/nfs/dbraw/zinc/91/59/24/384915924.db2.gz ULEKCVWRVOESDS-UHFFFAOYSA-N 0 0 213.664 1.946 10 0 BDAERN Cc1ccc(N)c(I)c1O ZINC000575729386 384922126 /nfs/dbraw/zinc/92/21/26/384922126.db2.gz ZOKVEKFIUVJOMQ-UHFFFAOYSA-N 0 0 249.051 1.887 10 0 BDAERN CON(C)C(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000106901037 384939281 /nfs/dbraw/zinc/93/92/81/384939281.db2.gz FBSTWIDMSWJCHW-GFCCVEGCSA-N 0 0 236.315 1.179 10 0 BDAERN Cn1cccc1C(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000298685828 384965695 /nfs/dbraw/zinc/96/56/95/384965695.db2.gz CEEABZNLKBLESO-WCQYABFASA-N 0 0 248.326 1.809 10 0 BDAERN CC[C@H](CCO)Nc1nccnc1N(C)C ZINC000302198790 384978862 /nfs/dbraw/zinc/97/88/62/384978862.db2.gz QGUXRQUEPHPNRR-SECBINFHSA-N 0 0 224.308 1.116 10 0 BDAERN COC(=O)c1cc(N)c2ncccc2c1 ZINC000058041569 384979841 /nfs/dbraw/zinc/97/98/41/384979841.db2.gz VYXZUOSQEKQOKI-UHFFFAOYSA-N 0 0 202.213 1.604 10 0 BDAERN COc1cc(C)ccc1O[C@H](C)C(N)=O ZINC000058053212 384982299 /nfs/dbraw/zinc/98/22/99/384982299.db2.gz 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0 0 245.326 1.846 10 0 BDAERN Cc1ccn(C)c1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000189891658 385196380 /nfs/dbraw/zinc/19/63/80/385196380.db2.gz IBTHJXFAASCYIY-QWRGUYRKSA-N 0 0 236.315 1.583 10 0 BDAERN CCCC(=O)N1CCC(Cn2cccn2)CC1 ZINC000062130581 385160032 /nfs/dbraw/zinc/16/00/32/385160032.db2.gz DWPBHGOESDXJLN-UHFFFAOYSA-N 0 0 235.331 1.922 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NCc1ccoc1 ZINC000190087264 385210529 /nfs/dbraw/zinc/21/05/29/385210529.db2.gz DMZGDWBCSLZYTC-GXSJLCMTSA-N 0 0 223.272 1.711 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)NCc1ccco1 ZINC000190182857 385218587 /nfs/dbraw/zinc/21/85/87/385218587.db2.gz UQGVZUGXJBZAGF-ONGXEEELSA-N 0 0 223.272 1.711 10 0 BDAERN C[C@H](NC(=O)N[C@H]1CCCn2ncnc21)C1CC1 ZINC000177321586 385222084 /nfs/dbraw/zinc/22/20/84/385222084.db2.gz YTVANIWGNPSKBZ-WPRPVWTQSA-N 0 0 249.318 1.211 10 0 BDAERN O=C([O-])C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000090694968 385223614 /nfs/dbraw/zinc/22/36/14/385223614.db2.gz TVJUYNRUFNVZTO-LLVKDONJSA-N 0 0 220.272 1.693 10 0 BDAERN O=C([O-])[C@H]([NH2+]Cc1ccccc1)C1CCOCC1 ZINC000052179024 385229095 /nfs/dbraw/zinc/22/90/95/385229095.db2.gz ZTCZRLUDOAAOFK-CYBMUJFWSA-N 0 0 249.310 1.656 10 0 BDAERN Cc1ccc(CC(=O)N2[C@@H](C)COC[C@@H]2C)cn1 ZINC000130329612 385240606 /nfs/dbraw/zinc/24/06/06/385240606.db2.gz VDQIJADFEZFXTE-RYUDHWBXSA-N 0 0 248.326 1.568 10 0 BDAERN Cc1nnsc1C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000190459585 385242867 /nfs/dbraw/zinc/24/28/67/385242867.db2.gz QTMVHIVZZAYYIX-SVRRBLITSA-N 0 0 241.316 1.144 10 0 BDAERN COC(=O)c1cccc2c1ccn(C)c2=O ZINC000260594617 385249156 /nfs/dbraw/zinc/24/91/56/385249156.db2.gz MQMLCCXAOXPGBI-UHFFFAOYSA-N 0 0 217.224 1.325 10 0 BDAERN C[C@]12CCCN1C(=O)N([C@H]1CC=CCC1)C2=O ZINC000272437338 385305186 /nfs/dbraw/zinc/30/51/86/385305186.db2.gz NYPXHAYZTUMZJN-GXFFZTMASA-N 0 0 234.299 1.912 10 0 BDAERN c1cnn(C2CN(c3ccnc(C4CC4)n3)C2)c1 ZINC000585569743 385307702 /nfs/dbraw/zinc/30/77/02/385307702.db2.gz CAKOYVXLMZRTFP-UHFFFAOYSA-N 0 0 241.298 1.612 10 0 BDAERN CC(C)[C@H](O)CC(=O)N[C@H](C)c1cccnc1 ZINC000154419609 385324153 /nfs/dbraw/zinc/32/41/53/385324153.db2.gz JIUMAOYAQPMSHX-ZYHUDNBSSA-N 0 0 236.315 1.666 10 0 BDAERN COC(=O)CCCC(=O)N1CCS[C@@H](C)C1 ZINC000131135656 385310053 /nfs/dbraw/zinc/31/00/53/385310053.db2.gz HBDQDOLJEGHRBU-VIFPVBQESA-N 0 0 245.344 1.294 10 0 BDAERN O=c1[nH]ccnc1C(F)(F)C(F)(F)F ZINC000091252464 385324350 /nfs/dbraw/zinc/32/43/50/385324350.db2.gz RSAQDMXYNJUNLM-UHFFFAOYSA-N 0 0 214.093 1.424 10 0 BDAERN COC(=O)c1cc(N)c(Br)nc1C ZINC000575434080 385267905 /nfs/dbraw/zinc/26/79/05/385267905.db2.gz IUZQDCAJCPSDHP-UHFFFAOYSA-N 0 0 245.076 1.521 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NCCc1cccnc1 ZINC000191746312 385322561 /nfs/dbraw/zinc/32/25/61/385322561.db2.gz LRWNONHGOSJKQA-WCQYABFASA-N 0 0 248.326 1.555 10 0 BDAERN CC(C)n1cc(C(=O)N[C@@H]2C[C@@H]2C)cn1 ZINC000190998032 385275018 /nfs/dbraw/zinc/27/50/18/385275018.db2.gz SDCSXULBXJGZLC-WCBMZHEXSA-N 0 0 207.277 1.602 10 0 BDAERN CCCCCNC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178446464 385276562 /nfs/dbraw/zinc/27/65/62/385276562.db2.gz FYGYKOPWXKPEGE-SNVBAGLBSA-N 0 0 243.351 1.246 10 0 BDAERN C[C@H]1[C@H](O)CCCN1C(=O)Nc1cccnc1 ZINC000296391988 385286126 /nfs/dbraw/zinc/28/61/26/385286126.db2.gz QKYWDVCEHMXMNR-GXSJLCMTSA-N 0 0 235.287 1.459 10 0 BDAERN CC[C@@H](NC(=O)[C@H]1CCNC(=O)C1)C(C)C ZINC000407982324 385292244 /nfs/dbraw/zinc/29/22/44/385292244.db2.gz ZXBOADGBBNVWFV-VHSXEESVSA-N 0 0 226.320 1.063 10 0 BDAERN CC(C)(C)OC(=O)[C@@H]1CN1[Si](C)(C)C ZINC000409429306 385328669 /nfs/dbraw/zinc/32/86/69/385328669.db2.gz JSFGFGJUAFNHLJ-YMNIQAILSA-N 0 0 215.369 1.847 10 0 BDAERN Cc1cn(-c2ccc(Cl)nn2)nc1N ZINC000054404843 385329371 /nfs/dbraw/zinc/32/93/71/385329371.db2.gz MUQLREIPNCQKLQ-UHFFFAOYSA-N 0 0 209.640 1.206 10 0 BDAERN COCCNC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000158047607 385330378 /nfs/dbraw/zinc/33/03/78/385330378.db2.gz FFLPANPCYKSIGN-NWDGAFQWSA-N 0 0 225.332 1.965 10 0 BDAERN c1nc(CN2CCO[C@H]3CCCC[C@@H]32)co1 ZINC000191934032 385333398 /nfs/dbraw/zinc/33/33/98/385333398.db2.gz MWLALQFIFJRUAT-RYUDHWBXSA-N 0 0 222.288 1.818 10 0 BDAERN CCC(C)(C)C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000335360145 385348593 /nfs/dbraw/zinc/34/85/93/385348593.db2.gz TZFMKZHLQQSKLL-UWVGGRQHSA-N 0 0 213.321 1.652 10 0 BDAERN O=Cc1cn2c(n1)CO[C@H](c1ccccc1)C2 ZINC000409430946 385328313 /nfs/dbraw/zinc/32/83/13/385328313.db2.gz XOEOIEXZGWDUET-LBPRGKRZSA-N 0 0 228.251 1.967 10 0 BDAERN CC(C)(C)OC(=O)[C@H]1CN1[Si](C)(C)C ZINC000409429285 385328324 /nfs/dbraw/zinc/32/83/24/385328324.db2.gz JSFGFGJUAFNHLJ-RZZZFEHKSA-N 0 0 215.369 1.847 10 0 BDAERN CCOC(=O)c1cnc(C)nc1OCC ZINC000165497633 385393697 /nfs/dbraw/zinc/39/36/97/385393697.db2.gz LKLZPIURRRSAAU-UHFFFAOYSA-N 0 0 210.233 1.360 10 0 BDAERN COc1nn(C)cc1N[C@@H]1C[C@@H](C)[C@H]1C ZINC000309076209 385397478 /nfs/dbraw/zinc/39/74/78/385397478.db2.gz KPQFCUSFIGLZPW-IWSPIJDZSA-N 0 0 209.293 1.885 10 0 BDAERN C[C@@H](c1cnn(C)c1)N(C)C(=O)N[C@@H]1C[C@H]1C ZINC000180584341 385399321 /nfs/dbraw/zinc/39/93/21/385399321.db2.gz NAYGGMPAALJHBR-WCABBAIRSA-N 0 0 236.319 1.531 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)NC[C@@]1(C)CCCO1 ZINC000408029614 385446282 /nfs/dbraw/zinc/44/62/82/385446282.db2.gz UWRDAXYROSYAIZ-HOSYDEDBSA-N 0 0 242.319 1.032 10 0 BDAERN COC[C@H](C)C(=O)NCc1cccc(O)c1 ZINC000170893480 385453314 /nfs/dbraw/zinc/45/33/14/385453314.db2.gz VIOGRJPCJDLSDU-VIFPVBQESA-N 0 0 223.272 1.291 10 0 BDAERN C[C@@H](O)c1ccc(SC2COC2)cn1 ZINC000156468902 385453605 /nfs/dbraw/zinc/45/36/05/385453605.db2.gz RQKQDJHIAWTNHJ-SSDOTTSWSA-N 0 0 211.286 1.626 10 0 BDAERN Cc1ocnc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000179227755 385454135 /nfs/dbraw/zinc/45/41/35/385454135.db2.gz NBRSVHHLUCZSIY-VHSXEESVSA-N 0 0 238.287 1.264 10 0 BDAERN Cc1csc(NC(=O)C[C@H](O)C(C)C)n1 ZINC000156517919 385456529 /nfs/dbraw/zinc/45/65/29/385456529.db2.gz PHKBCOFTKKJZPS-QMMMGPOBSA-N 0 0 228.317 1.797 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(NC(N)=O)c1 ZINC000171063751 385466163 /nfs/dbraw/zinc/46/61/63/385466163.db2.gz VARAJNSCBZWMAR-XCBNKYQSSA-N 0 0 233.271 1.315 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1COc2ccccc2C1 ZINC000171062138 385466181 /nfs/dbraw/zinc/46/61/81/385466181.db2.gz SUISRCWKKKISDR-JLLWLGSASA-N 0 0 231.295 1.762 10 0 BDAERN COC(=O)[C@H]1C[C@H]1C(=O)Nc1ccnc(C)c1 ZINC000171180493 385471285 /nfs/dbraw/zinc/47/12/85/385471285.db2.gz ZFJXFKFDMQJSMI-ZJUUUORDSA-N 0 0 234.255 1.138 10 0 BDAERN Cc1cnn([C@H]2CCCN(Cc3c[nH]cn3)C2)c1 ZINC000179544010 385472546 /nfs/dbraw/zinc/47/25/46/385472546.db2.gz WSPNINBIQXEMPW-ZDUSSCGKSA-N 0 0 245.330 1.752 10 0 BDAERN COC[C@@H](C)C(=O)N(C)Cc1cscn1 ZINC000171461420 385487507 /nfs/dbraw/zinc/48/75/07/385487507.db2.gz KHHPTOUSRJWNRS-MRVPVSSYSA-N 0 0 228.317 1.384 10 0 BDAERN COC[C@H](C)C(=O)N[C@H](C)c1cccnc1 ZINC000171522526 385493367 /nfs/dbraw/zinc/49/33/67/385493367.db2.gz RHVOHJRPDQEVBA-VHSXEESVSA-N 0 0 222.288 1.541 10 0 BDAERN COC[C@H](C)C(=O)Nc1ccc(N(C)C)cn1 ZINC000171535238 385494573 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/nfs/dbraw/zinc/51/94/79/385519479.db2.gz VAJRNXYAGYPYBP-UHFFFAOYSA-N 0 0 201.678 1.983 10 0 BDAERN Cn1cc([C@H]2CCN(C(=O)NC3CC3)C2)cn1 ZINC000172105817 385550975 /nfs/dbraw/zinc/55/09/75/385550975.db2.gz UUXTXJZWOZBAHN-VIFPVBQESA-N 0 0 234.303 1.081 10 0 BDAERN CNc1cc(S(N)(=O)=O)ccc1Cl ZINC000062796868 385565652 /nfs/dbraw/zinc/56/56/52/385565652.db2.gz HAOMJFCHYMYJHE-UHFFFAOYSA-N 0 0 220.681 1.029 10 0 BDAERN CCN(CC)c1ccc2c(N)c(C(N)=O)oc2c1 ZINC000200159106 385573573 /nfs/dbraw/zinc/57/35/73/385573573.db2.gz RPNVUQSUVXWUNX-UHFFFAOYSA-N 0 0 247.298 1.960 10 0 BDAERN C[C@@H]1CC(C(=O)NCC(=O)C2CC2)C[C@@H](C)O1 ZINC000408180814 385618690 /nfs/dbraw/zinc/61/86/90/385618690.db2.gz WGVLPSVFAOEOMY-RKDXNWHRSA-N 0 0 239.315 1.285 10 0 BDAERN C[C@H](CC[NH3+])N=c1[n-]nc(C(F)F)s1 ZINC000336679986 385627549 /nfs/dbraw/zinc/62/75/49/385627549.db2.gz FWPWCYDXBNILFB-SCSAIBSYSA-N 0 0 222.264 1.047 10 0 BDAERN CC[C@H](C)NC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000643211254 385631551 /nfs/dbraw/zinc/63/15/51/385631551.db2.gz RAJUGPGOBCMWBK-GUBZILKMSA-N 0 0 214.309 1.388 10 0 BDAERN CC[C@H]1C[C@@H](C(=O)NC(C)(C)CC)CC(=O)N1 ZINC000408191807 385665393 /nfs/dbraw/zinc/66/53/93/385665393.db2.gz IIXCAPVFTNZEBA-ZJUUUORDSA-N 0 0 240.347 1.596 10 0 BDAERN COC(=O)c1c(O)c(F)cc(F)c1F ZINC000260044803 385656781 /nfs/dbraw/zinc/65/67/81/385656781.db2.gz HSZPYEJWFBVAOM-UHFFFAOYSA-N 0 0 206.119 1.596 10 0 BDAERN CC(C)[C@H](C)NS(=O)(=O)[C@H]1CCO[C@H](C)C1 ZINC000408190674 385660930 /nfs/dbraw/zinc/66/09/30/385660930.db2.gz CBRTXLOFAKIFOT-VWYCJHECSA-N 0 0 249.376 1.518 10 0 BDAERN O=C(N[C@H]1[C@@H]2CCC[C@@H]21)C(F)(F)Cl ZINC000306946245 385662155 /nfs/dbraw/zinc/66/21/55/385662155.db2.gz MEIGASAUKWAUMK-FMCRUOTFSA-N 0 0 209.623 1.733 10 0 BDAERN Cc1noc([C@H]2CCN(c3ncccc3F)C2)n1 ZINC000408454727 385678972 /nfs/dbraw/zinc/67/89/72/385678972.db2.gz BRRVZHDDTSJWIQ-VIFPVBQESA-N 0 0 248.261 1.906 10 0 BDAERN C[C@@H](NC(=O)c1cccnc1F)[C@@H]1CCCO1 ZINC000229918580 385687544 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/nfs/dbraw/zinc/80/17/73/385801773.db2.gz UHYCRIFRNGHEQU-JQWIXIFHSA-N 0 0 237.303 1.003 10 0 BDAERN C[C@]1(C2CCC2)[NH2+][C@H](C(=O)[O-])CS1 ZINC000306812329 385802682 /nfs/dbraw/zinc/80/26/82/385802682.db2.gz YWKMDQNVEJPRDG-CBAPKCEASA-N 0 0 201.291 1.292 10 0 BDAERN C[C@H]1CSC[C@]1(O)Cc1ccccn1 ZINC000306817162 385806782 /nfs/dbraw/zinc/80/67/82/385806782.db2.gz DPYXDLOWCVRBNQ-GXSJLCMTSA-N 0 0 209.314 1.738 10 0 BDAERN [NH3+]Cc1cc(-n2cc(Cl)cn2)ccn1 ZINC000051492449 385832222 /nfs/dbraw/zinc/83/22/22/385832222.db2.gz OLVDWQFBSFWMEH-UHFFFAOYSA-N 0 0 208.652 1.379 10 0 BDAERN COC[C@@H](C)C(=O)N1CCCC(C)(C)C1 ZINC000112680349 385840779 /nfs/dbraw/zinc/84/07/79/385840779.db2.gz HDPCYAUWWIPAAD-SNVBAGLBSA-N 0 0 213.321 1.918 10 0 BDAERN C[C@@H](C(N)=S)C(=O)N1CCCC1(C)C ZINC000063072262 385789576 /nfs/dbraw/zinc/78/95/76/385789576.db2.gz QXLRAQGPPHMXEM-ZETCQYMHSA-N 0 0 214.334 1.310 10 0 BDAERN C[C@H](C(N)=S)C(=O)N1CCCC1(C)C ZINC000063072263 385790205 /nfs/dbraw/zinc/79/02/05/385790205.db2.gz QXLRAQGPPHMXEM-SSDOTTSWSA-N 0 0 214.334 1.310 10 0 BDAERN C=Cc1ccc(C(=O)N[C@@H](C)C(=O)N(C)C)cc1 ZINC000183733252 385792253 /nfs/dbraw/zinc/79/22/53/385792253.db2.gz VEUROCLMAGJMDB-JTQLQIEISA-N 0 0 246.310 1.536 10 0 BDAERN COC[C@H](C)C(=O)N1CCc2c1cccc2F ZINC000183734457 385793020 /nfs/dbraw/zinc/79/30/20/385793020.db2.gz KGTNSQZZADGTNO-VIFPVBQESA-N 0 0 237.274 1.997 10 0 BDAERN CC[C@](C)(CO)Nc1nc(C)nc(C)c1F ZINC000336726274 385889659 /nfs/dbraw/zinc/88/96/59/385889659.db2.gz GEMVOHMDTCUSLZ-LLVKDONJSA-N 0 0 227.283 1.805 10 0 BDAERN Nc1ccc(-c2nc3cc[nH]cc-3n2)c(O)c1 ZINC000071166607 385900174 /nfs/dbraw/zinc/90/01/74/385900174.db2.gz INPVTYLBZJJFCX-UHFFFAOYSA-N 0 0 226.239 1.913 10 0 BDAERN CC(C)c1nccnc1NC[C@H]1CCCO1 ZINC000336741951 385916409 /nfs/dbraw/zinc/91/64/09/385916409.db2.gz NTFVJWVCMLZTRI-SNVBAGLBSA-N 0 0 221.304 1.613 10 0 BDAERN C[C@@H]1COC[C@@H]1Oc1ncc(N)s1 ZINC000575549929 385982977 /nfs/dbraw/zinc/98/29/77/385982977.db2.gz NSVVTIJEUXRNGI-RITPCOANSA-N 0 0 200.263 1.139 10 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COc1ncccc1C(=O)[C@@H]1CCOC1 ZINC000160031447 386100462 /nfs/dbraw/zinc/10/04/62/386100462.db2.gz LZBXIWPMWBIHJQ-MRVPVSSYSA-N 0 0 207.229 1.309 10 0 BDAERN CC(C)N1CCO[C@@H](c2cccc(N)n2)C1 ZINC000616644280 386151475 /nfs/dbraw/zinc/15/14/75/386151475.db2.gz AQMVKYWLBVHTFS-LLVKDONJSA-N 0 0 221.304 1.446 10 0 BDAERN C[C@@H]1OCC[C@H]1Nc1ncncc1Cl ZINC000163638899 386178740 /nfs/dbraw/zinc/17/87/40/386178740.db2.gz HIBCHIYHAYFTKA-POYBYMJQSA-N 0 0 213.668 1.719 10 0 BDAERN C[C@H](CNc1ncncc1Cl)[S@@](C)=O ZINC000163650922 386182904 /nfs/dbraw/zinc/18/29/04/386182904.db2.gz DANBHRLOGNCECE-RCNPXXIZSA-N 0 0 233.724 1.309 10 0 BDAERN Cc1cc(C[NH2+]C[C@@H]2CCCC[C@@H]2O)nn1C ZINC000414355381 386142080 /nfs/dbraw/zinc/14/20/80/386142080.db2.gz BUDHYIRSLFBCKJ-AAEUAGOBSA-N 0 0 237.347 1.369 10 0 BDAERN O=C1NCCN[C@H]1c1cccc(Cl)c1 ZINC000051924902 386206673 /nfs/dbraw/zinc/20/66/73/386206673.db2.gz MNBBCJRMDTWERU-VIFPVBQESA-N 0 0 210.664 1.101 10 0 BDAERN C[C@@H]1CC[C@H](NC(=O)N[C@@H]2CCO[C@@H]2C)C1 ZINC000408402799 386207490 /nfs/dbraw/zinc/20/74/90/386207490.db2.gz AXWLERGUWHNDJK-CHWFTXMASA-N 0 0 226.320 1.652 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@H](O)c1ccccc1 ZINC000297056691 386223183 /nfs/dbraw/zinc/22/31/83/386223183.db2.gz VXZUGWYAFROWDZ-KGYLQXTDSA-N 0 0 249.310 1.092 10 0 BDAERN Cc1nc(CN2CC(n3cccn3)C2)cs1 ZINC000585569685 386198253 /nfs/dbraw/zinc/19/82/53/386198253.db2.gz BHBBRTDXYCAESR-UHFFFAOYSA-N 0 0 234.328 1.705 10 0 BDAERN Cc1cc(CC(=O)N2C[C@H](C)O[C@@H](C)C2)no1 ZINC000265063514 386302612 /nfs/dbraw/zinc/30/26/12/386302612.db2.gz RMPDZRMVXQZBKP-UWVGGRQHSA-N 0 0 238.287 1.161 10 0 BDAERN CC[C@@H](C)[C@@H](C)NC(=O)N(C)CC1CC(O)C1 ZINC000190392550 386266361 /nfs/dbraw/zinc/26/63/61/386266361.db2.gz MSDYFYJRPOUUHB-QYNFOATHSA-N 0 0 242.363 1.833 10 0 BDAERN C[C@H](NC(=O)[C@H]1CCCO[C@@H]1C)c1cn[nH]c1 ZINC000276844431 386383878 /nfs/dbraw/zinc/38/38/78/386383878.db2.gz QFMAIIDXOILDOD-NGZCFLSTSA-N 0 0 237.303 1.402 10 0 BDAERN Cc1ccc2oc(N3CCO[C@@H](CO)C3)nc2c1 ZINC000408367682 386390242 /nfs/dbraw/zinc/39/02/42/386390242.db2.gz XSARACLHTYKPTN-SNVBAGLBSA-N 0 0 248.282 1.334 10 0 BDAERN C[C@@H]1C[C@@]1(O)c1cn(C)c(Br)n1 ZINC000575597890 386390959 /nfs/dbraw/zinc/39/09/59/386390959.db2.gz HRSFGJKMIOEPIR-XRGYYRRGSA-N 0 0 231.093 1.410 10 0 BDAERN CO[C@@H]1C[C@H]1c1nnc(Br)s1 ZINC000575599985 386402532 /nfs/dbraw/zinc/40/25/32/386402532.db2.gz AGAXIBHEVPWSTL-QWWZWVQMSA-N 0 0 235.106 1.803 10 0 BDAERN CC[N@@H+]1CCC[C@H](NC(=O)N2CC[C@@H](F)C2)C1 ZINC000334498122 386407434 /nfs/dbraw/zinc/40/74/34/386407434.db2.gz JUYUMSJODZSBNG-MNOVXSKESA-N 0 0 243.326 1.224 10 0 BDAERN C[C@]1(CO)CCC[C@@H]1NC(=O)[C@H]1CCCCO1 ZINC000408409039 386466264 /nfs/dbraw/zinc/46/62/64/386466264.db2.gz ZSWAMEAORBYXAZ-NTZNESFSSA-N 0 0 241.331 1.223 10 0 BDAERN O=C1N[C@@H](C2CCC2)C(=O)N1Cc1ccccc1 ZINC000306888222 386478600 /nfs/dbraw/zinc/47/86/00/386478600.db2.gz RRGZLHTYQIXFMY-LBPRGKRZSA-N 0 0 244.294 1.907 10 0 BDAERN Cc1nc(Br)cnc1N(C)C ZINC000299889695 386498404 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COc1ccccc1CC(=O)N[C@H](C)[C@@H](C)O ZINC000346463064 637143871 /nfs/dbraw/zinc/14/38/71/637143871.db2.gz HWYQFJXXNCFAPN-NXEZZACHSA-N 0 0 237.299 1.123 10 0 BDAERN C[C@@H](NC(=O)c1ccc2[nH]ccc2c1)[C@H](C)O ZINC000346465286 637144359 /nfs/dbraw/zinc/14/43/59/637144359.db2.gz OPZIIUQXIOJHOP-BDAKNGLRSA-N 0 0 232.283 1.667 10 0 BDAERN C[C@@H](NC(=O)CCc1ccco1)[C@H](C)O ZINC000346474005 637157288 /nfs/dbraw/zinc/15/72/88/637157288.db2.gz LNTXHSQJZPYEBY-BDAKNGLRSA-N 0 0 211.261 1.098 10 0 BDAERN CCC1(C(=O)N[C@H](C)[C@@H](C)O)CCCC1 ZINC000346474743 637157681 /nfs/dbraw/zinc/15/76/81/637157681.db2.gz RVNGXXSGUNZWDY-NXEZZACHSA-N 0 0 213.321 1.842 10 0 BDAERN CCc1occc1C(=O)N[C@H](C)[C@H](C)O ZINC000346489386 637159198 /nfs/dbraw/zinc/15/91/98/637159198.db2.gz WPZDSOVSJDTSBC-SFYZADRCSA-N 0 0 211.261 1.341 10 0 BDAERN C[C@@H](O)[C@H](C)NC(=O)Cc1cccc(F)c1 ZINC000346528739 637161815 /nfs/dbraw/zinc/16/18/15/637161815.db2.gz UTNWDYQYKVOLBV-DTWKUNHWSA-N 0 0 225.263 1.254 10 0 BDAERN 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/nfs/dbraw/zinc/96/66/96/640966696.db2.gz JVKALJIBNXMXHO-RKDXNWHRSA-N 0 0 228.288 1.775 10 0 BDAERN CCc1c(N)n(C)nc1C1CCOCC1 ZINC000061672546 640987117 /nfs/dbraw/zinc/98/71/17/640987117.db2.gz ARAOUEZGSCLOQQ-UHFFFAOYSA-N 0 0 209.293 1.459 10 0 BDAERN Cc1cnn(-c2ncc(C=O)cc2C)c1 ZINC000087718017 640990436 /nfs/dbraw/zinc/99/04/36/640990436.db2.gz QKRKBJFSRDHCQZ-UHFFFAOYSA-N 0 0 201.229 1.697 10 0 BDAERN O=Cc1ccc(-n2ccc(C3CC3)n2)nc1 ZINC000087718049 640990564 /nfs/dbraw/zinc/99/05/64/640990564.db2.gz IDOWCIOCYOMPQJ-UHFFFAOYSA-N 0 0 213.240 1.957 10 0 BDAERN CCC[NH2+][C@@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536083 641060212 /nfs/dbraw/zinc/06/02/12/641060212.db2.gz PDHBPAPGHJABSL-VIFPVBQESA-N 0 0 245.710 1.379 10 0 BDAERN CCN(C(=O)[C@@H]1COC(=O)N1C)c1ccccc1 ZINC000062635407 641068374 /nfs/dbraw/zinc/06/83/74/641068374.db2.gz JTCOSMLRTXOBKY-NSHDSACASA-N 0 0 248.282 1.490 10 0 BDAERN Cc1ccc(NC(=O)[C@@H]2COC(=O)N2C)cc1C ZINC000062635210 641070093 /nfs/dbraw/zinc/07/00/93/641070093.db2.gz MHBGGRUIWJNSHH-NSHDSACASA-N 0 0 248.282 1.693 10 0 BDAERN COC1CC(Nc2ncc(Cl)cn2)C1 ZINC000230602058 641070919 /nfs/dbraw/zinc/07/09/19/641070919.db2.gz JRKYYNYSCVZTTB-UHFFFAOYSA-N 0 0 213.668 1.719 10 0 BDAERN COC1CC(Nc2nc(C)cc(C)n2)C1 ZINC000230599345 641071312 /nfs/dbraw/zinc/07/13/12/641071312.db2.gz XXIKVAWPSPZBKK-UHFFFAOYSA-N 0 0 207.277 1.683 10 0 BDAERN COC1CC(NC(=O)c2ccc(O)c(C)c2)C1 ZINC000230658305 641081501 /nfs/dbraw/zinc/08/15/01/641081501.db2.gz ATYODCIFDOJHAU-UHFFFAOYSA-N 0 0 235.283 1.608 10 0 BDAERN COC1CC(NC(=O)c2c(O)cccc2O)C1 ZINC000230725623 641091239 /nfs/dbraw/zinc/09/12/39/641091239.db2.gz RCYXBXBQZRCHJS-UHFFFAOYSA-N 0 0 237.255 1.005 10 0 BDAERN Nc1cccn(Cc2cccs2)c1=O ZINC000050445586 641152334 /nfs/dbraw/zinc/15/23/34/641152334.db2.gz QGCYLZNNYLIMGT-UHFFFAOYSA-N 0 0 206.270 1.540 10 0 BDAERN Nc1cnc(CN2CCO[C@@H]3CCCC[C@@H]32)cn1 ZINC000231298315 641157616 /nfs/dbraw/zinc/15/76/16/641157616.db2.gz PFACYYSVVRJYHO-NWDGAFQWSA-N 0 0 248.330 1.202 10 0 BDAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1CO ZINC000231359501 641165943 /nfs/dbraw/zinc/16/59/43/641165943.db2.gz FKIITTNGXFCULI-WRWGMCAJSA-N 0 0 241.331 1.079 10 0 BDAERN CCC[C@H]([NH2+]C[C@H](O)CC1CCCC1)C(=O)[O-] ZINC000232140225 641247485 /nfs/dbraw/zinc/24/74/85/641247485.db2.gz UEDMZCXIMGQPNZ-NEPJUHHUSA-N 0 0 243.347 1.771 10 0 BDAERN CC(C)(C)OC(=O)[C@@H](N)C/C=C/Cl ZINC000232496117 641291867 /nfs/dbraw/zinc/29/18/67/641291867.db2.gz OLVDXMXOESNVDG-KNIZRNDPSA-N 0 0 205.685 1.798 10 0 BDAERN CCOCCCCOC(=O)[C@H](C)COC ZINC000174568429 641303272 /nfs/dbraw/zinc/30/32/72/641303272.db2.gz NAEVKYHTBCPSRM-SNVBAGLBSA-N 0 0 218.293 1.629 10 0 BDAERN CCOCCCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000174557437 641304126 /nfs/dbraw/zinc/30/41/26/641304126.db2.gz KVHAJSXMUWGJMN-UWVGGRQHSA-N 0 0 244.287 1.155 10 0 BDAERN CC(C)[C@H](C)[NH2+]Cc1cccc(C(=O)[O-])n1 ZINC000232706099 641377537 /nfs/dbraw/zinc/37/75/37/641377537.db2.gz GCQSRCPZMSKRKF-VIFPVBQESA-N 0 0 222.288 1.914 10 0 BDAERN 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643101252 /nfs/dbraw/zinc/10/12/52/643101252.db2.gz YUTBMKDKRXOOSL-LURJTMIESA-N 0 0 242.300 1.406 10 0 BDAERN COCC[C@H](N)c1nc(CC2CCC2)no1 ZINC000304579556 643130372 /nfs/dbraw/zinc/13/03/72/643130372.db2.gz JKWRGYVDZOMWJK-VIFPVBQESA-N 0 0 225.292 1.449 10 0 BDAERN CC/C=C\CCOC(=O)[C@H]1CNC(=O)C1 ZINC000254917354 643162951 /nfs/dbraw/zinc/16/29/51/643162951.db2.gz SRSKAKLKANJZRI-ZBJFTSOASA-N 0 0 211.261 1.022 10 0 BDAERN CC[C@H]([NH2+]Cc1cc(C(=O)[O-])no1)C(C)C ZINC000234025679 643233735 /nfs/dbraw/zinc/23/37/35/643233735.db2.gz ZIALEKHUGLMGCJ-VIFPVBQESA-N 0 0 226.276 1.897 10 0 BDAERN C/C=C/C(=O)N[C@H]1COc2ccccc21 ZINC000082265256 643289349 /nfs/dbraw/zinc/28/93/49/643289349.db2.gz AAUAXNXCFFABIE-FWYAXHSGSA-N 0 0 203.241 1.812 10 0 BDAERN c1ccc([C@@H]2CCOC3(CNC3)N2)cc1 ZINC000757141948 643303849 /nfs/dbraw/zinc/30/38/49/643303849.db2.gz SQIWPDKEPNJWTD-NSHDSACASA-N 0 0 204.273 1.037 10 0 BDAERN COC(=O)C[C@@H](C)OC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000185404991 643305320 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BDAERN CCOC(=O)[C@H](C)OC(=O)[C@@H]1CCCO[C@H]1C ZINC000192240429 644139825 /nfs/dbraw/zinc/13/98/25/644139825.db2.gz JEDGMMUMMUOQTQ-LPEHRKFASA-N 0 0 244.287 1.296 10 0 BDAERN COCCOc1ncc(N)cc1Br ZINC000086481727 644140438 /nfs/dbraw/zinc/14/04/38/644140438.db2.gz LCSCVOZYNAKWJK-UHFFFAOYSA-N 0 0 247.092 1.452 10 0 BDAERN CCC1(COC(=O)[C@@H]2CCCO[C@H]2C)COC1 ZINC000192245926 644140730 /nfs/dbraw/zinc/14/07/30/644140730.db2.gz TXGKSVQBPQKABP-WDEREUQCSA-N 0 0 242.315 1.771 10 0 BDAERN C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](n2ccnc2)C1 ZINC000086604630 644155227 /nfs/dbraw/zinc/15/52/27/644155227.db2.gz ZZNAEDTVMJWHCX-ONGXEEELSA-N 0 0 223.276 1.041 10 0 BDAERN O=C([C@@H]1CNC(=O)C1)N1CCCCCCCC1 ZINC000321771270 644159949 /nfs/dbraw/zinc/15/99/49/644159949.db2.gz PSOHRCLKJHMAIZ-NSHDSACASA-N 0 0 238.331 1.305 10 0 BDAERN COC(=O)[C@@H](C)[C@H]1CCc2cccnc21 ZINC000086734546 644171658 /nfs/dbraw/zinc/17/16/58/644171658.db2.gz BAMOEFKABVWNCP-WCBMZHEXSA-N 0 0 205.257 1.921 10 0 BDAERN CC1(C)CCCC[C@@]12C[NH2+]C[C@H]2C(=O)[O-] ZINC000086850111 644189837 /nfs/dbraw/zinc/18/98/37/644189837.db2.gz BAEGLTIVPXWXQM-CABZTGNLSA-N 0 0 211.305 1.877 10 0 BDAERN O=C(C[C@@H]1CCCOC1)N[C@H]1CCCC[C@H]1O ZINC000193600951 644260652 /nfs/dbraw/zinc/26/06/52/644260652.db2.gz JURPHIANJCKTHT-SDDRHHMPSA-N 0 0 241.331 1.223 10 0 BDAERN O=C([O-])[C@H]1C[C@H](c2ccsc2)CC[NH2+]1 ZINC000074148615 644272032 /nfs/dbraw/zinc/27/20/32/644272032.db2.gz XKBHFTPTWKYBLW-VXNVDRBHSA-N 0 0 211.286 1.668 10 0 BDAERN CC1(C)C[C@]2(C[NH2+]C[C@@H]2C(=O)[O-])C(C)(C)O1 ZINC000086928649 644282625 /nfs/dbraw/zinc/28/26/25/644282625.db2.gz LUASMSRAVCDCKM-PRHODGIISA-N 0 0 227.304 1.254 10 0 BDAERN O=C(Oc1ccccc1Cl)[C@@H]1CNC(=O)C1 ZINC000194760574 644345890 /nfs/dbraw/zinc/34/58/90/644345890.db2.gz SOEKTNUNHXIKTQ-ZETCQYMHSA-N 0 0 239.658 1.382 10 0 BDAERN CC[C@@H](CCO)CNC(=O)N1CCCCC1 ZINC000087372202 644491913 /nfs/dbraw/zinc/49/19/13/644491913.db2.gz UAKVURPNOYQBNG-NSHDSACASA-N 0 0 228.336 1.591 10 0 BDAERN 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C[C@H]1[C@@H](Nc2cc(C(=O)[O-])ccn2)CC[N@@H+]1C ZINC000719473743 969105234 /nfs/dbraw/zinc/10/52/34/969105234.db2.gz MHNKFPOKBQNXOZ-WPRPVWTQSA-N 0 0 235.287 1.284 10 0 BDAERN Cc1conc1C[N@H+]1C[C@@H](C(=O)[O-])CC[C@@H]1C ZINC000720362349 969110988 /nfs/dbraw/zinc/11/09/88/969110988.db2.gz DEJZFKWOGODJSW-UWVGGRQHSA-N 0 0 238.287 1.668 10 0 BDAERN CC[C@@H](C(=O)[O-])[NH+]1CCC(C2CC2)CC1 ZINC000724687522 969126395 /nfs/dbraw/zinc/12/63/95/969126395.db2.gz JELAHONXFSEFTB-NSHDSACASA-N 0 0 211.305 1.972 10 0 BDAERN CC[C@](C)(C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1)OC ZINC000319526649 970545173 /nfs/dbraw/zinc/54/51/73/970545173.db2.gz ZTCAXZOCNYTALK-DMDPSCGWSA-N 0 0 243.347 1.844 10 0 BDAERN CC1(C)OCC[C@H]1[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000392967525 972549214 /nfs/dbraw/zinc/54/92/14/972549214.db2.gz SSMMAOHNSGWFEJ-BDAKNGLRSA-N 0 0 213.277 1.007 10 0 BDAERN C[C@@H](O)CCC[N@@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000393733660 972631985 /nfs/dbraw/zinc/63/19/85/972631985.db2.gz UAWBCXVTJZRAHE-NXEZZACHSA-N 0 0 215.293 1.087 10 0 BDAERN C[C@H](O)CCC[N@@H+]1CCC[C@H]1CC(=O)[O-] ZINC000393733663 972632146 /nfs/dbraw/zinc/63/21/46/972632146.db2.gz UAWBCXVTJZRAHE-UWVGGRQHSA-N 0 0 215.293 1.087 10 0 BDAERN CC(C)n1nccc1C[NH2+][C@H](C)C(=O)[O-] ZINC000394623125 972723654 /nfs/dbraw/zinc/72/36/54/972723654.db2.gz VAAIPCLSKPJHCV-MRVPVSSYSA-N 0 0 211.265 1.027 10 0 BDAERN Cc1cnc(C[N@@H+]2CCC[C@H](C(=O)[O-])C2)s1 ZINC000394859140 972763976 /nfs/dbraw/zinc/76/39/76/972763976.db2.gz ZXJVPCLOBRHISF-VIFPVBQESA-N 0 0 240.328 1.748 10 0 BDAERN CCn1ccnc1C[NH2+]CC(C)(C)C(=O)[O-] ZINC000395378174 972793909 /nfs/dbraw/zinc/79/39/09/972793909.db2.gz IXKMXRJJJBZRFK-UHFFFAOYSA-N 0 0 225.292 1.103 10 0 BDAERN C/C(=C\C[N@@H+]1CC[C@H](O)CC(C)(C)C1)C(=O)[O-] ZINC000395381736 972794723 /nfs/dbraw/zinc/79/47/23/972794723.db2.gz RFZNOIRTQTZPMD-INJWIWPUSA-N 0 0 241.331 1.500 10 0 BDAERN CC(C)(CC[NH2+]C[C@H]1CCCC[C@@H]1O)C(=O)[O-] ZINC000395608660 972812052 /nfs/dbraw/zinc/81/20/52/972812052.db2.gz 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CC(C)(C[NH+]1CC(O)(C(=O)[O-])C1)c1ccccc1 ZINC000686664114 976115373 /nfs/dbraw/zinc/11/53/73/976115373.db2.gz RWVYGHYOBQDJSJ-UHFFFAOYSA-N 0 0 249.310 1.096 10 0 BDAERN O=C([O-])CC1(C[N@@H+]2CC[C@]3(CCOC3)C2)CC1 ZINC000687922919 976158018 /nfs/dbraw/zinc/15/80/18/976158018.db2.gz PQDYEKGHJUKNHR-ZDUSSCGKSA-N 0 0 239.315 1.354 10 0 BDAERN CCCC[C@@H](C(=O)[O-])[N@H+]1C[C@@H](C)[C@H](O)[C@@H](C)C1 ZINC000688069245 976165821 /nfs/dbraw/zinc/16/58/21/976165821.db2.gz BCGZWWWQLLRKTA-WHOHXGKFSA-N 0 0 243.347 1.579 10 0 BDAERN CC[C@H]1C[C@H]([NH2+]C2CCC(C(=O)[O-])CC2)CO1 ZINC000688434597 976178188 /nfs/dbraw/zinc/17/81/88/976178188.db2.gz NOIPDOVUJDSVMR-QQFIATSDSA-N 0 0 241.331 1.787 10 0 BDAERN CC[C@H]1C[N@H+](CC2(CC(=O)[O-])CC2)C[C@H](C)O1 ZINC000689124354 976228678 /nfs/dbraw/zinc/22/86/78/976228678.db2.gz KWGFJHJHLQTMMV-QWRGUYRKSA-N 0 0 241.331 1.741 10 0 BDAERN CC[C@](C)(CO)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689154071 976234159 /nfs/dbraw/zinc/23/41/59/976234159.db2.gz 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O=C([O-])C1(C[N@@H+]2C[C@H]3[C@@H](C2)C3(F)F)CC1 ZINC000715421240 977756616 /nfs/dbraw/zinc/75/66/16/977756616.db2.gz JJDRSRBKKPBGAG-KNVOCYPGSA-N 0 0 217.215 1.048 10 0 BDAERN C[N@H+](C[C@@H]1CC[C@@H](C2CC2)O1)C(C)(C)C(=O)[O-] ZINC000715472263 977757536 /nfs/dbraw/zinc/75/75/36/977757536.db2.gz XVHZEVNSKAHKIU-QWRGUYRKSA-N 0 0 241.331 1.739 10 0 BDAERN O=C([O-])[C@@H]1[C@@H](C[NH2+]C/C=C\Cl)C1(F)F ZINC000715631221 977775932 /nfs/dbraw/zinc/77/59/32/977775932.db2.gz YRUSKWBZFCSMPB-HYWJCEODSA-N 0 0 225.622 1.294 10 0 BDAERN C/C(=C\C[NH2+][C@@H](C)c1ccns1)C(=O)[O-] ZINC000715963956 977800856 /nfs/dbraw/zinc/80/08/56/977800856.db2.gz AWHVSFJBHUCUGX-DKCNVOGISA-N 0 0 226.301 1.825 10 0 BDAERN Cc1ccccc1C[NH2+]C[C@H]1CCO[C@H]1C(=O)[O-] ZINC000716208629 977817167 /nfs/dbraw/zinc/81/71/67/977817167.db2.gz RLDLWLWWGGOSPS-CHWSQXEVSA-N 0 0 249.310 1.574 10 0 BDAERN CC[C@H]([NH2+]C[C@@H]1CCC2(CCC2)CO1)C(=O)[O-] ZINC000716268044 977825189 /nfs/dbraw/zinc/82/51/89/977825189.db2.gz 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COC(=O)c1cc([N+](=O)[O-])cc(C#N)c1F ZINC000396167724 344636919 /nfs/dbraw/zinc/63/69/19/344636919.db2.gz QWWJFVDIDAFXMJ-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN CCc1ccc(C(=O)OC)c(C=O)c1C#N ZINC000396168100 344637478 /nfs/dbraw/zinc/63/74/78/344637478.db2.gz ZQXOMEMOXIVQGQ-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN Cc1cc([C@@H]2C[C@H]2S(N)(=O)=O)cs1 ZINC000402518729 344729893 /nfs/dbraw/zinc/72/98/93/344729893.db2.gz MVVWXRVFGAPKQZ-JGVFFNPUSA-N 0 0 217.315 1.201 10 0 BDAERN O=Cc1cnc(N2CCSCC2)s1 ZINC000054861746 344732396 /nfs/dbraw/zinc/73/23/96/344732396.db2.gz AQTDTPOFTXUOBP-UHFFFAOYSA-N 0 0 214.315 1.509 10 0 BDAERN CC1CC(C(=O)N2C[C@@H](C)C(O)[C@H](C)C2)C1 ZINC000618270841 344737819 /nfs/dbraw/zinc/73/78/19/344737819.db2.gz NXHIQJAWAOMORV-WYNUPADASA-N 0 0 225.332 1.508 10 0 BDAERN Cc1nnc(Cl)n1[C@H](C)[C@@H]1CCOC1 ZINC000158751146 344738953 /nfs/dbraw/zinc/73/89/53/344738953.db2.gz CBFJQMXYALTVCL-HTRCEHHLSA-N 0 0 215.684 1.837 10 0 BDAERN COc1c(O)ccc(Br)c1C=O ZINC000039041867 344744870 /nfs/dbraw/zinc/74/48/70/344744870.db2.gz ISFPJEXXAHXCAR-UHFFFAOYSA-N 0 0 231.045 1.976 10 0 BDAERN CSCC(=O)Nc1nccc(Cl)n1 ZINC000235025682 344746545 /nfs/dbraw/zinc/74/65/45/344746545.db2.gz IOJZQNCQQMIMJE-UHFFFAOYSA-N 0 0 217.681 1.432 10 0 BDAERN COc1cccc([C@H]2N[C@@H](C)CS2)n1 ZINC000235028907 344746668 /nfs/dbraw/zinc/74/66/68/344746668.db2.gz AASRPJHTQBLWFH-XVKPBYJWSA-N 0 0 210.302 1.814 10 0 BDAERN C[C@@H](c1nncn1C)n1cccc1C=O ZINC000050421896 344687610 /nfs/dbraw/zinc/68/76/10/344687610.db2.gz BAZKSLKCKBNQMY-QMMMGPOBSA-N 0 0 204.233 1.038 10 0 BDAERN O=C1N[C@H]2CCC[C@@H]2C(=O)N1Cc1ccccc1 ZINC000221176857 344692459 /nfs/dbraw/zinc/69/24/59/344692459.db2.gz MQYVENMVBQYYCG-RYUDHWBXSA-N 0 0 244.294 1.907 10 0 BDAERN CC(C)CCNC(=O)NC[C@H]1CCCC[C@H]1O ZINC000152788234 344693490 /nfs/dbraw/zinc/69/34/90/344693490.db2.gz ITUJIBZGLZGZII-VXGBXAGGSA-N 0 0 242.363 1.883 10 0 BDAERN C[C@H]1C(=O)CC[C@H]1Sc1ncnn1C ZINC000127967443 344698666 /nfs/dbraw/zinc/69/86/66/344698666.db2.gz OPFRNBAQRXUXFH-POYBYMJQSA-N 0 0 211.290 1.275 10 0 BDAERN Nc1cc[nH+]cc1C(=O)C(F)(F)Cl ZINC000158668457 344712119 /nfs/dbraw/zinc/71/21/19/344712119.db2.gz DRZMTVANPNEVNL-UHFFFAOYSA-N 0 0 206.579 1.678 10 0 BDAERN Cc1cc(CC(=O)C(F)(F)Cl)n(C)n1 ZINC000158665366 344712751 /nfs/dbraw/zinc/71/27/51/344712751.db2.gz UYLBHXSGWMFSDN-UHFFFAOYSA-N 0 0 222.622 1.672 10 0 BDAERN Cn1ccc(CC(=O)C(F)(F)Cl)n1 ZINC000158678063 344716519 /nfs/dbraw/zinc/71/65/19/344716519.db2.gz VWNIWIFDEYEHOK-UHFFFAOYSA-N 0 0 208.595 1.363 10 0 BDAERN CSc1c(N)nsc1NCC(C)(C)O ZINC000235060781 344758488 /nfs/dbraw/zinc/75/84/88/344758488.db2.gz YHULBQDCKWSKBV-UHFFFAOYSA-N 0 0 233.362 1.630 10 0 BDAERN CC(C)CNC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000075580157 344779736 /nfs/dbraw/zinc/77/97/36/344779736.db2.gz WAKQFSLALMBKAT-ZJUUUORDSA-N 0 0 214.309 1.509 10 0 BDAERN Cc1ccc(N)cc1OCC(=O)N(C)C ZINC000035678258 178710007 /nfs/dbraw/zinc/71/00/07/178710007.db2.gz QTBBKGHXIRBCDY-UHFFFAOYSA-N 0 0 208.261 1.044 10 0 BDAERN C[C@H]1C[C@H]1Nc1nc2ccccc2c(=O)[nH]1 ZINC000075721383 344777803 /nfs/dbraw/zinc/77/78/03/344777803.db2.gz KKLCDQUNSMAMTM-OIBJUYFYSA-N 0 0 215.256 1.743 10 0 BDAERN CSc1ccc(N[C@H](C)[C@@H](C)CO)nn1 ZINC000077227385 344818878 /nfs/dbraw/zinc/81/88/78/344818878.db2.gz XKLCJUAWQRLSCY-JGVFFNPUSA-N 0 0 227.333 1.627 10 0 BDAERN C[C@]1(C(=O)[O-])CCCC[C@H]1[NH+]1CC=CC1 ZINC000135660277 344839419 /nfs/dbraw/zinc/83/94/19/344839419.db2.gz XPTMSDJMSSPJJF-PWSUYJOCSA-N 0 0 209.289 1.892 10 0 BDAERN Cc1cc(N)nn1Cc1ccc(O)cc1 ZINC000300828822 537864399 /nfs/dbraw/zinc/86/43/99/537864399.db2.gz CAQZOQSCPJQKLC-UHFFFAOYSA-N 0 0 203.245 1.528 10 0 BDAERN C[C@@H](CC(=O)NC1CC(CO)C1)C(F)(F)F ZINC000628156834 344849634 /nfs/dbraw/zinc/84/96/34/344849634.db2.gz HMCXVZVNAGCVTJ-KKMMWDRVSA-N 0 0 239.237 1.462 10 0 BDAERN Cc1ccnc(N[C@H]2CCC[C@]2(C)CO)n1 ZINC000078381219 344857572 /nfs/dbraw/zinc/85/75/72/344857572.db2.gz OPXYNMUKWHVPOZ-CMPLNLGQSA-N 0 0 221.304 1.748 10 0 BDAERN Cc1nccc(N[C@@H]2CCC[C@@]2(C)CO)n1 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MHAYEGLORUFKDW-UHFFFAOYSA-N 0 0 213.240 1.892 10 0 BDAERN C[C@@H]1CSc2nc(Cl)ncc2NC1=O ZINC000235360086 344892176 /nfs/dbraw/zinc/89/21/76/344892176.db2.gz NUZUXRQXJYSURG-SCSAIBSYSA-N 0 0 229.692 1.810 10 0 BDAERN Cc1cc(-c2cnn3cccnc23)cc(N)n1 ZINC000675072801 537872068 /nfs/dbraw/zinc/87/20/68/537872068.db2.gz MQJQWVNTXIVTFU-UHFFFAOYSA-N 0 0 225.255 1.682 10 0 BDAERN C[C@H]1CC(=O)N(CC(=O)c2cccs2)C1 ZINC000062816970 347085238 /nfs/dbraw/zinc/08/52/38/347085238.db2.gz NSRRJPVDFWYQMB-QMMMGPOBSA-N 0 0 223.297 1.799 10 0 BDAERN Nc1cc(N2CCCC2=O)c(F)cc1F ZINC000070626526 537873362 /nfs/dbraw/zinc/87/33/62/537873362.db2.gz BMGFNQGUIXJZFT-UHFFFAOYSA-N 0 0 212.199 1.674 10 0 BDAERN CCOC(=O)c1noc([C@@H](C)CSC)n1 ZINC000300968232 537874056 /nfs/dbraw/zinc/87/40/56/537874056.db2.gz QISBTLZDGIQKPW-LURJTMIESA-N 0 0 230.289 1.713 10 0 BDAERN C[C@H](c1c(Br)nnn1C)[C@H](C)O ZINC000235533478 344933689 /nfs/dbraw/zinc/93/36/89/344933689.db2.gz VNJNHHUVLRDQQF-WHFBIAKZSA-N 0 0 234.097 1.062 10 0 BDAERN O=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CC=CCC1 ZINC000408254447 344937478 /nfs/dbraw/zinc/93/74/78/344937478.db2.gz MYUPHVNSYDEGET-TUAOUCFPSA-N 0 0 238.331 1.555 10 0 BDAERN Cc1nc(N)sc1C(=O)N[C@H]1C[C@@H]1C ZINC000055176245 347085585 /nfs/dbraw/zinc/08/55/85/347085585.db2.gz BWFOYXTWMOGFCO-NJGYIYPDSA-N 0 0 211.290 1.172 10 0 BDAERN C[C@H]1OCC[C@@]1(C)n1cnnc1Cl ZINC000235657838 344972688 /nfs/dbraw/zinc/97/26/88/344972688.db2.gz FRWLQGJMXJUMLJ-HTRCEHHLSA-N 0 0 201.657 1.456 10 0 BDAERN CC[C@@H](C)NC(=O)Cn1cc2c(n1)CC[C@H](C)C2 ZINC000005148114 344973821 /nfs/dbraw/zinc/97/38/21/344973821.db2.gz OMBWNPPMZGQQJI-WDEREUQCSA-N 0 0 249.358 1.923 10 0 BDAERN OCc1cc(Br)cc(F)c1O ZINC000044198979 344945943 /nfs/dbraw/zinc/94/59/43/344945943.db2.gz UCFHSYLPMDQCRU-UHFFFAOYSA-N 0 0 221.025 1.786 10 0 BDAERN CC(C)(O)c1cnc(Br)nc1 ZINC000238195296 344984065 /nfs/dbraw/zinc/98/40/65/344984065.db2.gz RRTJAVWEOHVMMD-UHFFFAOYSA-N 0 0 217.066 1.467 10 0 BDAERN CC[C@H](C)[C@H](C)n1c(=O)[nH][nH]c1=S ZINC000061591318 345011728 /nfs/dbraw/zinc/01/17/28/345011728.db2.gz QOHOUUOUWKLKIL-WDSKDSINSA-N 0 0 201.295 1.841 10 0 BDAERN CC[C@H](NC(=O)[C@@H]1CCCCC(=O)N1)C(C)C ZINC000408267494 344986675 /nfs/dbraw/zinc/98/66/75/344986675.db2.gz BIOQMGZOQPXCRS-QWRGUYRKSA-N 0 0 240.347 1.596 10 0 BDAERN CC(C)(C)O[C@H]1CC2(CC[C@@H]1O)OCCO2 ZINC000044226769 344986710 /nfs/dbraw/zinc/98/67/10/344986710.db2.gz HCTCQBAVKCLSNK-UWVGGRQHSA-N 0 0 230.304 1.458 10 0 BDAERN CC[C@@H]1COCCN1C1N=NC(=S)S1 ZINC000044241534 344992183 /nfs/dbraw/zinc/99/21/83/344992183.db2.gz DRDNNPMJQFNVGY-ZCFIWIBFSA-N 0 0 231.346 1.442 10 0 BDAERN CC(C)CC[C@@](C)(O)CNC(=O)N(C)C ZINC000124557354 345046679 /nfs/dbraw/zinc/04/66/79/345046679.db2.gz MDAWLFDJMJMPTQ-LLVKDONJSA-N 0 0 216.325 1.445 10 0 BDAERN Cc1ccc(OCCC(=O)NC(C)C)c(N)c1 ZINC000054047601 178810422 /nfs/dbraw/zinc/81/04/22/178810422.db2.gz JOCTXROAKIVFRT-UHFFFAOYSA-N 0 0 236.315 1.871 10 0 BDAERN COC(=O)[C@H](N)Cc1c(O)ccc2ccccc21 ZINC000044326900 345022747 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/nfs/dbraw/zinc/48/34/73/347483473.db2.gz MIXRSODRBWTBBV-UHFFFAOYSA-N 0 0 216.744 1.684 10 0 BDAERN Cc1ccccc1C(=O)N1CCNC1=O ZINC000068561675 179247342 /nfs/dbraw/zinc/24/73/42/179247342.db2.gz XZYHZSCGFXVXJW-UHFFFAOYSA-N 0 0 204.229 1.160 10 0 BDAERN COc1ccccc1[C@H](O)CC[C@H]1CO1 ZINC000616568867 347473816 /nfs/dbraw/zinc/47/38/16/347473816.db2.gz DSMNVZNRKKCKPW-GXSJLCMTSA-N 0 0 208.257 1.908 10 0 BDAERN CC1(C)CCCC[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616958583 347532485 /nfs/dbraw/zinc/53/24/85/347532485.db2.gz DQEOITWHJRTNJW-VHSXEESVSA-N 0 0 238.331 1.208 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)COCCOc1ccccc1 ZINC000075514124 347715916 /nfs/dbraw/zinc/71/59/16/347715916.db2.gz FEGMSGPSZFVPEM-YPMHNXCESA-N 0 0 249.310 1.607 10 0 BDAERN Cc1cc([Si](C)(C)c2ccccc2)on1 ZINC000196044176 347774404 /nfs/dbraw/zinc/77/44/04/347774404.db2.gz AAKIKDUMRWTWMZ-UHFFFAOYSA-N 0 0 217.344 1.806 10 0 BDAERN Nc1ccc2nn(-c3ccccc3)c(=O)nc2c1 ZINC000196066840 347775437 /nfs/dbraw/zinc/77/54/37/347775437.db2.gz 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Cc1ncc(N)cc1C(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000038095157 180164621 /nfs/dbraw/zinc/16/46/21/180164621.db2.gz WWAILCNZBIKOCB-DTWKUNHWSA-N 0 0 249.314 1.222 10 0 BDAERN Cc1ncc([C@@H]2NC(=O)[C@@H]3CCCCN23)cn1 ZINC000329595356 180174713 /nfs/dbraw/zinc/17/47/13/180174713.db2.gz BTOXKCMXLVKHOP-WDEREUQCSA-N 0 0 232.287 1.608 10 0 BDAERN Cc1nccc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000082997488 180200638 /nfs/dbraw/zinc/20/06/38/180200638.db2.gz MNJCJUCPXFCKAE-GHMZBOCLSA-N 0 0 221.304 1.748 10 0 BDAERN Cc1nccc(N[C@@]2(C)CCCOC2)n1 ZINC000309097678 180204819 /nfs/dbraw/zinc/20/48/19/180204819.db2.gz FMSCUVIBYZSPCA-NSHDSACASA-N 0 0 207.277 1.766 10 0 BDAERN Cc1nccc(Sc2ncccc2N)n1 ZINC000054937209 180207615 /nfs/dbraw/zinc/20/76/15/180207615.db2.gz YNLPBHHYIZMNFB-UHFFFAOYSA-N 0 0 218.285 1.913 10 0 BDAERN Cc1ncccc1C(=O)N1CCCC1=O ZINC000095935212 180209513 /nfs/dbraw/zinc/20/95/13/180209513.db2.gz MHYSNSOTIGPXGB-UHFFFAOYSA-N 0 0 204.229 1.153 10 0 BDAERN Cc1ncccc1C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000170988962 180213590 /nfs/dbraw/zinc/21/35/90/180213590.db2.gz PROKQHRQWFTYDJ-JQWIXIFHSA-N 0 0 234.299 1.687 10 0 BDAERN Cc1cc(C[NH3+])cc2c1O[C@@H](C)[C@@H](C(=O)[O-])C2 ZINC000725258922 538076864 /nfs/dbraw/zinc/07/68/64/538076864.db2.gz AQQGLBAOONUBIX-KWQFWETISA-N 0 0 235.283 1.478 10 0 BDAERN Cc1cccc([C@H]2C[S@](=O)CCN2)c1 ZINC000070627498 350231058 /nfs/dbraw/zinc/23/10/58/350231058.db2.gz GTBKHYGYEYBMHC-RISCZKNCSA-N 0 0 209.314 1.388 10 0 BDAERN Cc1nccn1-c1nnnn1-c1ccccc1 ZINC000104294443 180230197 /nfs/dbraw/zinc/23/01/97/180230197.db2.gz HWHMAUNTSFHGPO-UHFFFAOYSA-N 0 0 226.243 1.156 10 0 BDAERN Cc1nccn1CC(=O)Nc1ccccc1N ZINC000022175437 180233986 /nfs/dbraw/zinc/23/39/86/180233986.db2.gz KAZXIZBJFUMOPZ-UHFFFAOYSA-N 0 0 230.271 1.412 10 0 BDAERN COc1cc(C)nc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000605146499 350257769 /nfs/dbraw/zinc/25/77/69/350257769.db2.gz ABIOCILGCVQTAJ-NXEZZACHSA-N 0 0 237.303 1.509 10 0 BDAERN CC(C)([C@@H]1CC2CCC1CC2)S(N)(=O)=O ZINC000725261307 538087046 /nfs/dbraw/zinc/08/70/46/538087046.db2.gz DYKAOOSPQYHNBF-UDNWOFFPSA-N 0 0 231.361 1.880 10 0 BDAERN CC(C)(C)[S@](=O)NC1(CF)CCC1 ZINC000223091672 350265153 /nfs/dbraw/zinc/26/51/53/350265153.db2.gz HSECXHVKPNHOLO-ZDUSSCGKSA-N 0 0 207.314 1.930 10 0 BDAERN Cc1nsc(N[C@@H](C)[C@@H]2CCCO2)n1 ZINC000083648023 350266645 /nfs/dbraw/zinc/26/66/45/350266645.db2.gz LRFVTTJDSXDUIY-XPUUQOCRSA-N 0 0 213.306 1.826 10 0 BDAERN CC[C@@H]1Oc2ccc(C[NH3+])cc2C[C@H]1C(=O)[O-] ZINC000725260450 538082452 /nfs/dbraw/zinc/08/24/52/538082452.db2.gz RIHAWCCECZDQOM-MNOVXSKESA-N 0 0 235.283 1.560 10 0 BDAERN C[C@H]1CN(c2ccc(Cl)nn2)[C@@H](C)CO1 ZINC000223242734 350270611 /nfs/dbraw/zinc/27/06/11/350270611.db2.gz BXILBQZWZVSCMU-YUMQZZPRSA-N 0 0 227.695 1.744 10 0 BDAERN Cc1nccn1Cc1cc(=O)[nH]c(=S)[nH]1 ZINC000072417210 180267780 /nfs/dbraw/zinc/26/77/80/180267780.db2.gz NZFGCAHKVJLJAV-UHFFFAOYSA-N 0 0 222.273 1.398 10 0 BDAERN CCN1CCc2nc(Cl)cc(CO)c2C1 ZINC000725260366 538082739 /nfs/dbraw/zinc/08/27/39/538082739.db2.gz QCWONCPNNPSDLM-UHFFFAOYSA-N 0 0 226.707 1.605 10 0 BDAERN CC[C@@H](C(C)=O)[C@H]1CCS(=O)(=O)C1 ZINC000038085250 350304054 /nfs/dbraw/zinc/30/40/54/350304054.db2.gz SPNSHQKJQMWQTR-IUCAKERBSA-N 0 0 204.291 1.036 10 0 BDAERN CC(=O)NC(=O)c1ccccc1Br ZINC000037844123 350287785 /nfs/dbraw/zinc/28/77/85/350287785.db2.gz JWYGBZKTTJLRPV-UHFFFAOYSA-N 0 0 242.072 1.725 10 0 BDAERN CS(=O)(=O)c1ccc2c(c1)C(F)(F)C(=O)N2 ZINC000107271625 350374113 /nfs/dbraw/zinc/37/41/13/350374113.db2.gz UYZZHAIXFQKFCT-UHFFFAOYSA-N 0 0 247.222 1.134 10 0 BDAERN Cc1nn(-c2ccccc2)c(C)c1[C@@H]([NH3+])C(=O)[O-] ZINC000053994351 180328553 /nfs/dbraw/zinc/32/85/53/180328553.db2.gz OIJFNOQQIHSLGF-GFCCVEGCSA-N 0 0 245.282 1.574 10 0 BDAERN Cc1nn(-c2ccccc2)c2[nH]nc(N)c12 ZINC000021948994 180331403 /nfs/dbraw/zinc/33/14/03/180331403.db2.gz YSESFSCQQXVDLF-UHFFFAOYSA-N 0 0 213.244 1.639 10 0 BDAERN CC(=O)CC(=O)N[C@@H]1CC[C@H](C)C[C@@H]1C ZINC000226198380 350406871 /nfs/dbraw/zinc/40/68/71/350406871.db2.gz IHOVUJOOLPEFPF-ATZCPNFKSA-N 0 0 211.305 1.906 10 0 BDAERN Cc1nn(C)c(N(C)CC(C)(C)C)c1N ZINC000045070984 180351363 /nfs/dbraw/zinc/35/13/63/180351363.db2.gz CHILELBTQQSJHO-UHFFFAOYSA-N 0 0 210.325 1.793 10 0 BDAERN Cc1nn(C)c(N(C)CC2CCOCC2)c1N ZINC000104204463 180351947 /nfs/dbraw/zinc/35/19/47/180351947.db2.gz KWJCKRTYFWOTEW-UHFFFAOYSA-N 0 0 238.335 1.174 10 0 BDAERN Cc1nn(C)c(N2C[C@@H](C)OC[C@@H]2C)c1C=O ZINC000035787570 180356612 /nfs/dbraw/zinc/35/66/12/180356612.db2.gz NEDZFHWOCSHOHN-DTWKUNHWSA-N 0 0 237.303 1.155 10 0 BDAERN Cc1nn(C)c(NCc2ccccn2)c1N ZINC000036749086 180357646 /nfs/dbraw/zinc/35/76/46/180357646.db2.gz QBOSGKMNBZLQAA-UHFFFAOYSA-N 0 0 217.276 1.318 10 0 BDAERN Cc1nn(C)c(NCCOC2CCCC2)c1N ZINC000104448773 180357879 /nfs/dbraw/zinc/35/78/79/180357879.db2.gz WXDWQCNXLAMHJF-UHFFFAOYSA-N 0 0 238.335 1.682 10 0 BDAERN Cc1nn(C)c(NCC2CCCC2)c1N ZINC000036749332 180358461 /nfs/dbraw/zinc/35/84/61/180358461.db2.gz IUXDOJPXVIUSPW-UHFFFAOYSA-N 0 0 208.309 1.913 10 0 BDAERN Cc1nn(C)c(C)c1CNC(=O)N[C@@H]1C[C@@H]1C ZINC000173493036 180338415 /nfs/dbraw/zinc/33/84/15/180338415.db2.gz WSZMOPSZNMTYQN-WRWORJQWSA-N 0 0 236.319 1.245 10 0 BDAERN CC[C@H](C)[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 ZINC000226425948 350430240 /nfs/dbraw/zinc/43/02/40/350430240.db2.gz DISNJVVXQCIQFL-FXQIFTODSA-N 0 0 203.307 1.191 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C(F)F)C1 ZINC000409424956 350475788 /nfs/dbraw/zinc/47/57/88/350475788.db2.gz DNQBQLZKXNIOFX-RNFRBKRXSA-N 0 0 207.220 1.437 10 0 BDAERN CC[C@](C)(c1noc(CN)n1)n1cccc1 ZINC000409440283 350482630 /nfs/dbraw/zinc/48/26/30/350482630.db2.gz KJGQHMJPKXAXOP-LLVKDONJSA-N 0 0 220.276 1.503 10 0 BDAERN O=C(N[C@H]1COc2ccccc21)C1CC1 ZINC000058727055 350486461 /nfs/dbraw/zinc/48/64/61/350486461.db2.gz JIFXIJCAXKOJMD-JTQLQIEISA-N 0 0 203.241 1.646 10 0 BDAERN Cc1nn(Cn2ccnc2C)c(C)c1C=O ZINC000073739601 180392356 /nfs/dbraw/zinc/39/23/56/180392356.db2.gz OELXAKQZWSEVBJ-UHFFFAOYSA-N 0 0 218.260 1.323 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000300393940 490559472 /nfs/dbraw/zinc/55/94/72/490559472.db2.gz ILWIUVBCLCZBAW-RCWTZXSCSA-N 0 0 211.305 1.310 10 0 BDAERN Cc1nn(C[C@H]2CCCCO2)c(C)c1N ZINC000036231025 180390505 /nfs/dbraw/zinc/39/05/05/180390505.db2.gz MQRUEQGWLLZWTO-SNVBAGLBSA-N 0 0 209.293 1.651 10 0 BDAERN CSCC1N=NC(=S)N1C1CC1 ZINC000228208268 350533785 /nfs/dbraw/zinc/53/37/85/350533785.db2.gz LCCZLGQATCTLBH-UHFFFAOYSA-N 0 0 201.320 1.765 10 0 BDAERN COC(=O)CCCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000163498463 350523249 /nfs/dbraw/zinc/52/32/49/350523249.db2.gz NGQPSWGUWKBJKP-UWVGGRQHSA-N 0 0 243.303 1.013 10 0 BDAERN Cc1nnc2c(N[C@H](C)C(C)C)nccn12 ZINC000070616480 350549270 /nfs/dbraw/zinc/54/92/70/350549270.db2.gz CCTWDWAXFHIBRL-MRVPVSSYSA-N 0 0 219.292 1.889 10 0 BDAERN CC(C)[C@@H](C)C(=O)N1CC(=O)CC1(C)C ZINC000334905363 535140804 /nfs/dbraw/zinc/14/08/04/535140804.db2.gz JNDGQMZFOCZPBT-SECBINFHSA-N 0 0 211.305 1.859 10 0 BDAERN CCCCCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000120258636 168633747 /nfs/dbraw/zinc/63/37/47/168633747.db2.gz LAGOILAFCOSJPB-LLVKDONJSA-N 0 0 240.347 1.646 10 0 BDAERN NN[C@@H](c1ccsc1)[C@H]1CCCOC1 ZINC000229134453 350566357 /nfs/dbraw/zinc/56/63/57/350566357.db2.gz VIHKJYRNRFONGH-WCBMZHEXSA-N 0 0 212.318 1.679 10 0 BDAERN CCc1cc(NC(C)(C)C)n2ncnc2n1 ZINC000051115231 350603824 /nfs/dbraw/zinc/60/38/24/350603824.db2.gz LQANRTVOVFCSJL-UHFFFAOYSA-N 0 0 219.292 1.897 10 0 BDAERN Cc1nnc(NCc2ccc(Cl)o2)n1C ZINC000309100551 180435089 /nfs/dbraw/zinc/43/50/89/180435089.db2.gz GNLWANGPUIZDMX-UHFFFAOYSA-N 0 0 226.667 1.982 10 0 BDAERN OCCN1c2ccccc2CC[C@H]1c1cn[nH]c1 ZINC000616594330 350593891 /nfs/dbraw/zinc/59/38/91/350593891.db2.gz PIBBATNDYKUGBR-AWEZNQCLSA-N 0 0 243.310 1.896 10 0 BDAERN CC(C)[C@@H]([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266621 538097117 /nfs/dbraw/zinc/09/71/17/538097117.db2.gz VZDDJQOGRFERFI-SSDOTTSWSA-N 0 0 240.307 1.416 10 0 BDAERN CC[C@@]1(C(=O)OC)CC2(CC1=O)CCOCC2 ZINC000725266667 538096933 /nfs/dbraw/zinc/09/69/33/538096933.db2.gz VGJJZHXIKWKJMG-CYBMUJFWSA-N 0 0 240.299 1.716 10 0 BDAERN CC(=O)N1CCOC[C@@H](c2ccncc2)C1 ZINC000616596825 350637526 /nfs/dbraw/zinc/63/75/26/350637526.db2.gz CIAOTJKWVHCJIK-LBPRGKRZSA-N 0 0 220.272 1.044 10 0 BDAERN COC(=O)Cc1cn2c(cccc2F)n1 ZINC000096321271 350672482 /nfs/dbraw/zinc/67/24/82/350672482.db2.gz SWXOOENDOLMGDK-UHFFFAOYSA-N 0 0 208.192 1.189 10 0 BDAERN CCN(Cc1nnnn1C(C)C)CC1CC1 ZINC000112210686 350653154 /nfs/dbraw/zinc/65/31/54/350653154.db2.gz KYDLZQSNGBRROI-UHFFFAOYSA-N 0 0 223.324 1.486 10 0 BDAERN c1cc(-c2nn[nH]n2)cc(OC2CCC2)n1 ZINC000095187660 350656753 /nfs/dbraw/zinc/65/67/53/350656753.db2.gz OIVAVMVCYWLWTL-UHFFFAOYSA-N 0 0 217.232 1.193 10 0 BDAERN Cn1cc(CC(=O)[C@@H]2CCCCO2)cn1 ZINC000167911475 350675474 /nfs/dbraw/zinc/67/54/74/350675474.db2.gz FBHUMPKIXSEPRQ-NSHDSACASA-N 0 0 208.261 1.101 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)C1CCCCC1 ZINC000334619941 350725682 /nfs/dbraw/zinc/72/56/82/350725682.db2.gz BXKQFAMKNQTCOP-PWSUYJOCSA-N 0 0 225.332 1.939 10 0 BDAERN Cn1cncc1-c1nc(Br)ns1 ZINC000236099192 350729404 /nfs/dbraw/zinc/72/94/04/350729404.db2.gz ZLEKTLXXMIZKOA-UHFFFAOYSA-N 0 0 245.105 1.701 10 0 BDAERN O[C@H]1Cc2ccccc2N[C@H]1C1CCOCC1 ZINC000725267748 538099214 /nfs/dbraw/zinc/09/92/14/538099214.db2.gz VSDPFYQEARVEMG-KBPBESRZSA-N 0 0 233.311 1.811 10 0 BDAERN C[C@@H](c1nnc(Cl)s1)S(C)(=O)=O ZINC000167931077 350790960 /nfs/dbraw/zinc/79/09/60/350790960.db2.gz YKIMEECPGHRCIA-VKHMYHEASA-N 0 0 226.710 1.297 10 0 BDAERN NC(=O)N1CCCC[C@H](c2ccc(CO)cc2)C1 ZINC000616603937 350795884 /nfs/dbraw/zinc/79/58/84/350795884.db2.gz YTTSAHUOHWQMMI-ZDUSSCGKSA-N 0 0 248.326 1.827 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1cnco1 ZINC000616606270 350797249 /nfs/dbraw/zinc/79/72/49/350797249.db2.gz DVVKNRSDLGDPRF-QMMMGPOBSA-N 0 0 210.233 1.968 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1cccnc1N ZINC000616607001 350798867 /nfs/dbraw/zinc/79/88/67/350798867.db2.gz OFQGPBICQBLBEO-SNVBAGLBSA-N 0 0 235.287 1.957 10 0 BDAERN CCN1CCC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616606948 350799382 /nfs/dbraw/zinc/79/93/82/350799382.db2.gz MMWRUSCLZNZVPZ-LBPRGKRZSA-N 0 0 239.340 1.902 10 0 BDAERN O=C([O-])c1cccc([C@@H]2CCC[N@H+]2CCO)c1 ZINC000616607623 350802464 /nfs/dbraw/zinc/80/24/64/350802464.db2.gz KRKBWGLUEFTKPK-LBPRGKRZSA-N 0 0 235.283 1.514 10 0 BDAERN COc1cccc([C@H]2CCN(C(N)=O)C2)c1 ZINC000616610888 350807151 /nfs/dbraw/zinc/80/71/51/350807151.db2.gz GTXMLAOJZXQFGO-JTQLQIEISA-N 0 0 220.272 1.563 10 0 BDAERN COC(=O)N1CC[C@H](c2ccncn2)C1 ZINC000616610771 350807154 /nfs/dbraw/zinc/80/71/54/350807154.db2.gz XTPFZESTHLYHAE-QMMMGPOBSA-N 0 0 207.233 1.032 10 0 BDAERN NN[C@@H](c1ccsn1)[C@H]1CCCCO1 ZINC000306680082 350834831 /nfs/dbraw/zinc/83/48/31/350834831.db2.gz JQEZSYKQRBNEEZ-BDAKNGLRSA-N 0 0 213.306 1.217 10 0 BDAERN O=C(c1c[nH]c(Br)c1)N1CC1 ZINC000306700910 350850570 /nfs/dbraw/zinc/85/05/70/350850570.db2.gz FXBYTZPDXKMYRB-UHFFFAOYSA-N 0 0 215.050 1.233 10 0 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ZINC000621262520 370194540 /nfs/dbraw/zinc/19/45/40/370194540.db2.gz DYHZQJJMQOZZQR-VXNVDRBHSA-N 0 0 200.245 1.845 10 0 BDAERN Cc1nc(C)c(F)c(NCc2cocn2)n1 ZINC000309872032 370271259 /nfs/dbraw/zinc/27/12/59/370271259.db2.gz QYZXMGGNVQYCPW-UHFFFAOYSA-N 0 0 222.223 1.833 10 0 BDAERN CN(c1nc(N)cc(Br)n1)C1CC1 ZINC000161557961 370378844 /nfs/dbraw/zinc/37/88/44/370378844.db2.gz PQOHISVVBJQVQN-UHFFFAOYSA-N 0 0 243.108 1.420 10 0 BDAERN OC[C@@H]1COc2c(Br)cccc2O1 ZINC000078037166 370517439 /nfs/dbraw/zinc/51/74/39/370517439.db2.gz HLHUYHOOXRYYFA-ZCFIWIBFSA-N 0 0 245.072 1.581 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)C1CCCC1 ZINC000130968610 370545029 /nfs/dbraw/zinc/54/50/29/370545029.db2.gz SQHMTBVIOKAPSV-AOOOYVTPSA-N 0 0 211.305 1.812 10 0 BDAERN COCCCNc1nc(Cl)ccc1N ZINC000114487823 370568331 /nfs/dbraw/zinc/56/83/31/370568331.db2.gz AWZBFFFLKVJVCD-UHFFFAOYSA-N 0 0 215.684 1.766 10 0 BDAERN COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C ZINC000209176399 370631265 /nfs/dbraw/zinc/63/12/65/370631265.db2.gz AEBHIXSHLVUMRR-SNVBAGLBSA-N 0 0 244.335 1.184 10 0 BDAERN OCc1cnc2ccc(-c3ccccc3)nn12 ZINC000139805993 371005634 /nfs/dbraw/zinc/00/56/34/371005634.db2.gz BWFQLCATADMGSC-UHFFFAOYSA-N 0 0 225.251 1.889 10 0 BDAERN COCc1nc(C[NH2+][C@H]2C[C@H](OC)C2)cs1 ZINC000623808351 371099505 /nfs/dbraw/zinc/09/95/05/371099505.db2.gz NXHCFAIMLIKZQH-CZMCAQCFSA-N 0 0 242.344 1.557 10 0 BDAERN COCC(C)(C)N(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000390338858 371194229 /nfs/dbraw/zinc/19/42/29/371194229.db2.gz MJXWDDBNXGLRCU-JGPRNRPPSA-N 0 0 225.332 1.916 10 0 BDAERN [NH3+][C@@H](Cc1c[nH]c2ccsc12)C(=O)[O-] ZINC000058638449 181553104 /nfs/dbraw/zinc/55/31/04/181553104.db2.gz QWBFZWQMTNSOBK-LURJTMIESA-N 0 0 210.258 1.184 10 0 in-vitro BDAERN [NH3+][C@H](CSc1ccc(Cl)cc1)C(=O)[O-] ZINC000001728067 181623127 /nfs/dbraw/zinc/62/31/27/181623127.db2.gz BMJGODJLKBPJCP-MRVPVSSYSA-N 0 0 231.704 1.844 10 0 BDAERN Nc1c(Cl)ncnc1NC[C@@H]1CCOC1 ZINC000062364583 181668123 /nfs/dbraw/zinc/66/81/23/181668123.db2.gz NQBSMPFOQQCOIY-LURJTMIESA-N 0 0 228.683 1.161 10 0 BDAERN Nc1c(NCCO)ccc2ncccc12 ZINC000037377635 181670760 /nfs/dbraw/zinc/67/07/60/181670760.db2.gz HEZVEWBEQFBYIA-UHFFFAOYSA-N 0 0 203.245 1.221 10 0 BDAERN Nc1cc(Br)ccc1NCCCO ZINC000036962441 181678057 /nfs/dbraw/zinc/67/80/57/181678057.db2.gz PGUITUYFYQIGKZ-UHFFFAOYSA-N 0 0 245.120 1.826 10 0 BDAERN Nc1cc(Cl)c(NC(=O)CCO)c(Cl)c1 ZINC000036949404 181682717 /nfs/dbraw/zinc/68/27/17/181682717.db2.gz LSFQNDGYBRJIKF-UHFFFAOYSA-N 0 0 249.097 1.897 10 0 BDAERN Nc1cc(Cl)ccc1C(=O)N1CC[C@@H](O)C1 ZINC000061707167 181683920 /nfs/dbraw/zinc/68/39/20/181683920.db2.gz SELVYYAYAZDDGJ-MRVPVSSYSA-N 0 0 240.690 1.129 10 0 BDAERN Nc1ccc(-c2ncncn2)c(Cl)c1 ZINC000082532730 181696009 /nfs/dbraw/zinc/69/60/09/181696009.db2.gz WVIGBHSBNYREEM-UHFFFAOYSA-N 0 0 206.636 1.774 10 0 BDAERN Nc1ccc(-n2nccc2C(F)(F)F)nc1 ZINC000051395999 181697699 /nfs/dbraw/zinc/69/76/99/181697699.db2.gz MZZZDOFRHONPFR-UHFFFAOYSA-N 0 0 228.177 1.868 10 0 BDAERN Nc1ccc(C(=O)OC[C@H]2CCOC2)c(O)c1 ZINC000049688465 181702465 /nfs/dbraw/zinc/70/24/65/181702465.db2.gz PGKXSKJUBAOMQT-QMMMGPOBSA-N 0 0 237.255 1.168 10 0 BDAERN Nc1ccc(C2=CSCC(=O)N2)cc1 ZINC000033503309 181703396 /nfs/dbraw/zinc/70/33/96/181703396.db2.gz MCKKEDFOZVPEIQ-UHFFFAOYSA-N 0 0 206.270 1.430 10 0 BDAERN Nc1ccc(Cl)cc1OCC(=O)NC1CC1 ZINC000051609039 181709568 /nfs/dbraw/zinc/70/95/68/181709568.db2.gz RHLZOJMUZKTVSC-UHFFFAOYSA-N 0 0 240.690 1.580 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCCC12CC2 ZINC000624261962 371450166 /nfs/dbraw/zinc/45/01/66/371450166.db2.gz FWOMANTYHSCZCX-WOPDTQHZSA-N 0 0 237.343 1.986 10 0 BDAERN Nc1cccc(Cl)c1NC[C@H]1COCCO1 ZINC000038062636 181745143 /nfs/dbraw/zinc/74/51/43/181745143.db2.gz ASSWBRAWVOYACR-QMMMGPOBSA-N 0 0 242.706 1.750 10 0 BDAERN Nc1cccc(NC(=O)NCCn2ccnc2)c1 ZINC000042542946 181746314 /nfs/dbraw/zinc/74/63/14/181746314.db2.gz XFFHDMHNIDYDHF-UHFFFAOYSA-N 0 0 245.286 1.287 10 0 BDAERN Nc1cccc(NC(=O)[C@H]2CCCCO2)c1 ZINC000050958540 181746506 /nfs/dbraw/zinc/74/65/06/181746506.db2.gz IFQBROBBIPEHNK-LLVKDONJSA-N 0 0 220.272 1.776 10 0 BDAERN Nc1cnc(-c2ccc(Cl)s2)nn1 ZINC000077305207 181766460 /nfs/dbraw/zinc/76/64/60/181766460.db2.gz RCQAMKKWYZEMCQ-UHFFFAOYSA-N 0 0 212.665 1.836 10 0 BDAERN Nc1cnc(OC[C@@H]2CCCCO2)nc1 ZINC000040456030 181768756 /nfs/dbraw/zinc/76/87/56/181768756.db2.gz SEOMSIGNQLRZTO-VIFPVBQESA-N 0 0 209.249 1.007 10 0 BDAERN Nc1cnccc1C(=O)NCc1ccccc1F ZINC000134750513 181769798 /nfs/dbraw/zinc/76/97/98/181769798.db2.gz COZKIMDPHQQONW-UHFFFAOYSA-N 0 0 245.257 1.733 10 0 BDAERN Nc1ccccc1CNC(=O)c1ccco1 ZINC000050015102 181754647 /nfs/dbraw/zinc/75/46/47/181754647.db2.gz MJLMAWQTWZZLNF-UHFFFAOYSA-N 0 0 216.240 1.792 10 0 BDAERN Nc1ccccc1S(=O)(=O)C[C@H]1CCOC1 ZINC000042192287 181758248 /nfs/dbraw/zinc/75/82/48/181758248.db2.gz AABTUVAUGPDWBP-VIFPVBQESA-N 0 0 241.312 1.079 10 0 BDAERN Nc1cnccc1S(=O)(=O)CC1CCCC1 ZINC000050472227 181771320 /nfs/dbraw/zinc/77/13/20/181771320.db2.gz IOSWYMDLECGFSW-UHFFFAOYSA-N 0 0 240.328 1.628 10 0 BDAERN CCc1cccnc1C[N-]C(=O)C(F)(F)F ZINC000161749894 371560726 /nfs/dbraw/zinc/56/07/26/371560726.db2.gz CEJJUBZHWDAHBW-UHFFFAOYSA-N 0 0 232.205 1.823 10 0 BDAERN [NH3+][C@@H](CC(=O)[O-])c1cc2ccccc2o1 ZINC000002511669 371565662 /nfs/dbraw/zinc/56/56/62/371565662.db2.gz HWTGIYWDRQTQIT-QMMMGPOBSA-N 0 0 205.213 1.907 10 0 BDAERN Nc1nc2c(ccn2Cc2cccs2)c(=O)[nH]1 ZINC000004770195 181778791 /nfs/dbraw/zinc/77/87/91/181778791.db2.gz DVCAHDKJYJJMRT-UHFFFAOYSA-N 0 0 246.295 1.417 10 0 BDAERN Nc1nc(C(=O)N2CCCSCC2)cs1 ZINC000055188869 181779937 /nfs/dbraw/zinc/77/99/37/181779937.db2.gz GMDTVEUOQNODSX-UHFFFAOYSA-N 0 0 243.357 1.304 10 0 BDAERN Cc1cccc(NCC(N)=O)c1Br ZINC000131747831 371665674 /nfs/dbraw/zinc/66/56/74/371665674.db2.gz YTTSSYSGFCIBQV-UHFFFAOYSA-N 0 0 243.104 1.655 10 0 BDAERN C[C@H](C1CCCC1)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000226444616 371669265 /nfs/dbraw/zinc/66/92/65/371669265.db2.gz QVCPSMJWAYAIKB-MWLCHTKSSA-N 0 0 211.305 1.972 10 0 BDAERN Cc1cnc(Cl)nc1NC[C@@H](O)C(C)C ZINC000230012479 371634942 /nfs/dbraw/zinc/63/49/42/371634942.db2.gz BODKRWPBQPRGED-MRVPVSSYSA-N 0 0 229.711 1.867 10 0 BDAERN Nc1nc2nc(C3CCCCC3)[nH]c2c(N)n1 ZINC000007714893 181785267 /nfs/dbraw/zinc/78/52/67/181785267.db2.gz KLOQBMHNOSOKLE-UHFFFAOYSA-N 0 0 232.291 1.565 10 0 BDAERN CCC(=O)N1CC[C@@H](O)[C@H]1Cc1ccccc1 ZINC000253375334 259548253 /nfs/dbraw/zinc/54/82/53/259548253.db2.gz PIJCFHZJIRCZBI-CHWSQXEVSA-N 0 0 233.311 1.601 10 0 BDAERN C[C@H]1SCCS[C@@H]1C(=O)c1cnn(C)c1 ZINC000162630685 371730618 /nfs/dbraw/zinc/73/06/18/371730618.db2.gz UADIVILYQDCXNA-XCBNKYQSSA-N 0 0 242.369 1.840 10 0 BDAERN Nc1cnc(NCc2nccs2)s1 ZINC000226732136 371731989 /nfs/dbraw/zinc/73/19/89/371731989.db2.gz YMAXYAXKXUGUOP-UHFFFAOYSA-N 0 0 212.303 1.794 10 0 BDAERN Nc1ncc2c(n1)C[C@@H](c1ccco1)C[C@@H]2O ZINC000072416452 181798320 /nfs/dbraw/zinc/79/83/20/181798320.db2.gz NXFJZLWBCYLZRS-XCBNKYQSSA-N 0 0 231.255 1.415 10 0 BDAERN C[C@@H](O)C(C)(C)Nc1ncc(N)s1 ZINC000226752886 371737667 /nfs/dbraw/zinc/73/76/67/371737667.db2.gz KJCZVSBNFRKSRK-RXMQYKEDSA-N 0 0 201.295 1.297 10 0 BDAERN C[C@@H](CO)SCC(=O)Cc1ccccc1 ZINC000162671695 371744531 /nfs/dbraw/zinc/74/45/31/371744531.db2.gz WBKFLPKVZUVDRN-JTQLQIEISA-N 0 0 224.325 1.912 10 0 BDAERN CC[C@@H]1CN(C)c2ncnc(Cl)c2O1 ZINC000132202573 371764539 /nfs/dbraw/zinc/76/45/39/371764539.db2.gz IDUIQTVENNSIJJ-ZCFIWIBFSA-N 0 0 213.668 1.737 10 0 BDAERN COc1c(Br)ccc(CO)c1O ZINC000216747237 371799177 /nfs/dbraw/zinc/79/91/77/371799177.db2.gz GNVIWMLFJABVFT-UHFFFAOYSA-N 0 0 233.061 1.656 10 0 BDAERN Nc1nn(C(=O)C2CC2)c2ccccc12 ZINC000069562068 181812650 /nfs/dbraw/zinc/81/26/50/181812650.db2.gz CBSUKACUUMFEKE-UHFFFAOYSA-N 0 0 201.229 1.669 10 0 BDAERN Nc1snc2nc(N3CCCC3)sc12 ZINC000039242092 181821029 /nfs/dbraw/zinc/82/10/29/181821029.db2.gz VGKBCSUFSFOIMN-UHFFFAOYSA-N 0 0 226.330 1.935 10 0 BDAERN O=c1[nH]n(-c2ccccc2)c2ncccc12 ZINC000003052158 371859321 /nfs/dbraw/zinc/85/93/21/371859321.db2.gz LQAKRSXPUIKTEV-UHFFFAOYSA-N 0 0 211.224 1.714 10 0 BDAERN O=C1C[S@@](=O)c2cc(Cl)ccc2N1 ZINC000162869727 371871011 /nfs/dbraw/zinc/87/10/11/371871011.db2.gz FKPYBJOJQLQBLW-ZDUSSCGKSA-N 0 0 215.661 1.400 10 0 BDAERN Cn1nccc1NC(=O)C(C)(C)Br ZINC000162755951 371841031 /nfs/dbraw/zinc/84/10/31/371841031.db2.gz WRIPQJCXOUAHSQ-UHFFFAOYSA-N 0 0 246.108 1.532 10 0 BDAERN Nc1snnc1Cn1cc(Cl)cn1 ZINC000050829742 181820351 /nfs/dbraw/zinc/82/03/51/181820351.db2.gz QPXGAWYTYGKWII-UHFFFAOYSA-N 0 0 215.669 1.019 10 0 BDAERN C[C@@H]1CC2(C[C@@H](C)O1)C[C@@H](O)CCO2 ZINC000227796046 371939803 /nfs/dbraw/zinc/93/98/03/371939803.db2.gz KJYFFUIFWCIHIL-BBBLOLIVSA-N 0 0 200.278 1.484 10 0 BDAERN Cc1cnc(-c2nc(C=O)c[nH]2)c(C)c1 ZINC000227571461 371897064 /nfs/dbraw/zinc/89/70/64/371897064.db2.gz RCXCMQQPSDTCHV-UHFFFAOYSA-N 0 0 201.229 1.901 10 0 BDAERN [NH3+]C[C@@H]([N-]C(=O)C(F)(F)F)C1CCCCC1 ZINC000132733768 371910277 /nfs/dbraw/zinc/91/02/77/371910277.db2.gz QEWKIAWSKZNYOR-MRVPVSSYSA-N 0 0 238.253 1.573 10 0 BDAERN Nc1c(Cl)cccc1NCCCO ZINC000163044070 371919798 /nfs/dbraw/zinc/91/97/98/371919798.db2.gz WBLRYFUMRVVCKQ-UHFFFAOYSA-N 0 0 200.669 1.717 10 0 BDAERN COC[C@H](C)CNOCc1ccccc1 ZINC000163369349 371982741 /nfs/dbraw/zinc/98/27/41/371982741.db2.gz YDFHMEAGKHFYLJ-LLVKDONJSA-N 0 0 209.289 1.990 10 0 BDAERN Nc1ccc(C(=O)NCC(F)F)cc1 ZINC000133077370 371985193 /nfs/dbraw/zinc/98/51/93/371985193.db2.gz KCBDLTKQFKMNNO-UHFFFAOYSA-N 0 0 200.188 1.264 10 0 BDAERN O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CCCSCC1 ZINC000217651601 371988473 /nfs/dbraw/zinc/98/84/73/371988473.db2.gz QPBRGCYENSMGAZ-BDAKNGLRSA-N 0 0 215.318 1.289 10 0 BDAERN CCC1(O)CN(Cc2cnc(Cl)cn2)C1 ZINC000231293613 372016099 /nfs/dbraw/zinc/01/60/99/372016099.db2.gz POVMROODRQSLQZ-UHFFFAOYSA-N 0 0 227.695 1.087 10 0 BDAERN C[C@@H]1SCCC[C@@]12NC(=S)NC2=O ZINC000133324228 372024018 /nfs/dbraw/zinc/02/40/18/372024018.db2.gz CUIVOSIZWBRTRZ-YLWLKBPMSA-N 0 0 216.331 1.056 10 0 BDAERN Nc1ccc(Cl)nc1N[C@H]1CCOC1 ZINC000228447849 372029363 /nfs/dbraw/zinc/02/93/63/372029363.db2.gz MVLNALCUPWPJTP-LURJTMIESA-N 0 0 213.668 1.518 10 0 BDAERN O[C@@H]1CSC[C@@H]1C[C@H]1CCC[C@@H](O)C1 ZINC000306727523 372061142 /nfs/dbraw/zinc/06/11/42/372061142.db2.gz MPZUYJNIUPSVIQ-LMLFDSFASA-N 0 0 216.346 1.652 10 0 BDAERN O[C@H](C[C@H]1CCOC1)C1CC(F)(F)C1 ZINC000306579866 372038759 /nfs/dbraw/zinc/03/87/59/372038759.db2.gz NHQKGVORJOMNOJ-VXNVDRBHSA-N 0 0 206.232 1.819 10 0 BDAERN CON[C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000133407364 372041428 /nfs/dbraw/zinc/04/14/28/372041428.db2.gz JQJMPVYRXOIEKR-UWVGGRQHSA-N 0 0 244.335 1.831 10 0 BDAERN Nc1c(Br)cccc1N1CC(O)C1 ZINC000306683761 372054511 /nfs/dbraw/zinc/05/45/11/372054511.db2.gz XKJWZFCEKJLIAM-UHFFFAOYSA-N 0 0 243.104 1.212 10 0 BDAERN Cc1ccsc1[C@@H]1NC(=S)NC1=O ZINC000133261422 372013933 /nfs/dbraw/zinc/01/39/33/372013933.db2.gz YZZGVBBDZDYJBU-YFKPBYRVSA-N 0 0 212.299 1.513 10 0 BDAERN O=c1cnccn1CCc1ccsc1 ZINC000307351209 372114607 /nfs/dbraw/zinc/11/46/07/372114607.db2.gz KAEOOPPYTVCTKV-UHFFFAOYSA-N 0 0 206.270 1.548 10 0 BDAERN C[C@H]1CC2(C[C@H](C)O1)[NH2+][C@H](C(=O)[O-])CS2 ZINC000133500138 372063757 /nfs/dbraw/zinc/06/37/57/372063757.db2.gz RFMHDSCULIKBBE-FXQIFTODSA-N 0 0 231.317 1.060 10 0 BDAERN COc1cccnc1[C@H](N)C(F)(F)F ZINC000228738754 372074401 /nfs/dbraw/zinc/07/44/01/372074401.db2.gz XVHHKHBGGPOAQG-ZETCQYMHSA-N 0 0 206.167 1.652 10 0 BDAERN Cc1cc(N[C@@H](C)[C@H](C)CO)nc(Cl)n1 ZINC000228743037 372075965 /nfs/dbraw/zinc/07/59/65/372075965.db2.gz ZEYJGCQWDXUOCR-SVRRBLITSA-N 0 0 229.711 1.867 10 0 BDAERN CCOCCn1nc(C2CCC2)cc1N ZINC000606303190 372092180 /nfs/dbraw/zinc/09/21/80/372092180.db2.gz PQOCYPYROQCFKF-UHFFFAOYSA-N 0 0 209.293 1.769 10 0 BDAERN OC[C@H]1C[C@@H]1Nc1ncccc1Br ZINC000307613277 372131880 /nfs/dbraw/zinc/13/18/80/372131880.db2.gz JJJYDZCRNCMIMR-SVRRBLITSA-N 0 0 243.104 1.637 10 0 BDAERN C[S@@](=O)CCNc1ccnc(F)c1 ZINC000229266512 372134514 /nfs/dbraw/zinc/13/45/14/372134514.db2.gz BJLWUFNAZAVQJI-CYBMUJFWSA-N 0 0 202.254 1.011 10 0 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384080499 /nfs/dbraw/zinc/08/04/99/384080499.db2.gz XIBOIJTULVVPNC-UHFFFAOYSA-N 0 0 216.620 1.841 10 0 BDAERN CNc1cc(C(=O)OC)c(OC)cc1N ZINC000039084084 384100973 /nfs/dbraw/zinc/10/09/73/384100973.db2.gz NDVRLGFQEHDHOL-UHFFFAOYSA-N 0 0 210.233 1.106 10 0 BDAERN COc1ncccc1C(=O)C(F)(F)F ZINC000039055353 384101136 /nfs/dbraw/zinc/10/11/36/384101136.db2.gz GQPZSAWDSUJAGR-UHFFFAOYSA-N 0 0 205.135 1.835 10 0 BDAERN Cn1ncc2c1nc(N1CCCC1)nc2Cl ZINC000070451349 384108826 /nfs/dbraw/zinc/10/88/26/384108826.db2.gz MVWDEWNASNDSNO-UHFFFAOYSA-N 0 0 237.694 1.617 10 0 BDAERN Brc1noc(-c2csnn2)n1 ZINC000156573880 384109737 /nfs/dbraw/zinc/10/97/37/384109737.db2.gz LRZVYQSTYQPLQO-UHFFFAOYSA-N 0 0 233.050 1.351 10 0 BDAERN CCO[C@]1(C(=O)N(C)C(C)C)CCOC1 ZINC000401836193 384095086 /nfs/dbraw/zinc/09/50/86/384095086.db2.gz FCFUPIKSESSIFX-LLVKDONJSA-N 0 0 215.293 1.049 10 0 BDAERN COC(=O)COc1cc(Cl)ccn1 ZINC000091351919 384120447 /nfs/dbraw/zinc/12/04/47/384120447.db2.gz WQTQQGRBDGFFOD-UHFFFAOYSA-N 0 0 201.609 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O=C(Cc1cccs1)N[C@@H]1CCC[C@H](O)C1 ZINC000077102757 343665701 /nfs/dbraw/zinc/66/57/01/343665701.db2.gz KOHLSGQWJQULLD-ZJUUUORDSA-N 0 0 239.340 1.710 10 0 BDAERN Cc1nc(CC(=O)c2cnn(C)c2)cs1 ZINC000055294237 343667432 /nfs/dbraw/zinc/66/74/32/343667432.db2.gz JHDXHIPBITUQGS-UHFFFAOYSA-N 0 0 221.285 1.610 10 0 BDAERN CC1(O)CCN(c2ccc(N)nc2)CC1 ZINC000088022470 343693871 /nfs/dbraw/zinc/69/38/71/343693871.db2.gz LGVSTVVQUWSTLI-UHFFFAOYSA-N 0 0 207.277 1.015 10 0 BDAERN CC(C)(CO)c1nnc2ccc(Cl)nn21 ZINC000054701361 343697560 /nfs/dbraw/zinc/69/75/60/343697560.db2.gz NFLOPUISBUXKMP-UHFFFAOYSA-N 0 0 226.667 1.048 10 0 BDAERN C[C@H](CCCO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251272652 343704398 /nfs/dbraw/zinc/70/43/98/343704398.db2.gz YAFXZTDVMWBVPE-CHWFTXMASA-N 0 0 211.305 1.310 10 0 BDAERN CNc1nnc(C(F)(F)C(F)F)n1C ZINC000159009805 346962363 /nfs/dbraw/zinc/96/23/63/346962363.db2.gz OJWHPVLVHSGWIG-UHFFFAOYSA-N 0 0 212.150 1.214 10 0 BDAERN CCOC(=O)NCCc1ccccc1O ZINC000062194313 343736667 /nfs/dbraw/zinc/73/66/67/343736667.db2.gz GZNLLHJKFGQKPD-UHFFFAOYSA-N 0 0 209.245 1.681 10 0 BDAERN COc1ccc(-c2ncc(C=O)s2)nn1 ZINC000235035489 343721992 /nfs/dbraw/zinc/72/19/92/343721992.db2.gz IXDBIZLAUHQAIE-UHFFFAOYSA-N 0 0 221.241 1.421 10 0 BDAERN CN(C)N[C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000214987681 349846881 /nfs/dbraw/zinc/84/68/81/349846881.db2.gz QKUFEXCOGIWELR-ZJUUUORDSA-N 0 0 216.350 1.107 10 0 BDAERN CCCCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000225647366 534949638 /nfs/dbraw/zinc/94/96/38/534949638.db2.gz MZVCJUAIBSHSIO-GHMZBOCLSA-N 0 0 213.321 1.844 10 0 BDAERN Cc1cc(NN)nc(-c2cccs2)n1 ZINC000051152302 346962083 /nfs/dbraw/zinc/96/20/83/346962083.db2.gz TZBQMPWBIPZTDX-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN [NH3+][C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000000019526 343769304 /nfs/dbraw/zinc/76/93/04/343769304.db2.gz CKLOTMANRVIPIE-QMMMGPOBSA-N 0 0 227.647 1.325 10 0 BDAERN CNc1nnc(CCC(F)(F)F)n1C ZINC000159011150 346968827 /nfs/dbraw/zinc/96/88/27/346968827.db2.gz 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207.277 1.297 10 0 BDAERN C[N@@H+]1C[C@@H](C(=O)[O-])C[C@@H]1c1ccccc1 ZINC000108350675 343786194 /nfs/dbraw/zinc/78/61/94/343786194.db2.gz HHVLUSIAGCTZMT-WDEREUQCSA-N 0 0 205.257 1.764 10 0 BDAERN CC1(C)C[C@@H](n2cnc(N)n2)C(C)(C)O1 ZINC000167885898 537813867 /nfs/dbraw/zinc/81/38/67/537813867.db2.gz ZFFAJKTXTXVZEM-SSDOTTSWSA-N 0 0 210.281 1.379 10 0 BDAERN CCc1cc(CC)n([C@H](C)C(=O)OC)n1 ZINC000132459082 343788125 /nfs/dbraw/zinc/78/81/25/343788125.db2.gz UNQYUABTXXSXEM-MRVPVSSYSA-N 0 0 210.277 1.742 10 0 BDAERN CCOC[C@@H]1CCCC[N@@H+]1[C@H](C)C(=O)[O-] ZINC000313223946 343790648 /nfs/dbraw/zinc/79/06/48/343790648.db2.gz UJJMEDXFFZTBLS-ZJUUUORDSA-N 0 0 215.293 1.351 10 0 BDAERN CCn1nc(-c2cccnc2)cc1C=O ZINC000213462992 343792479 /nfs/dbraw/zinc/79/24/79/343792479.db2.gz JAEBKQVJRXHPRV-UHFFFAOYSA-N 0 0 201.229 1.778 10 0 BDAERN O=c1cc(-c2ccoc2)nc(C2CC2)[nH]1 ZINC000224803268 343793095 /nfs/dbraw/zinc/79/30/95/343793095.db2.gz LCFHDCMDYLCGCH-UHFFFAOYSA-N 0 0 202.213 1.907 10 0 BDAERN OCc1cn(-c2cc(F)ccc2Cl)nn1 ZINC000231835047 343794079 /nfs/dbraw/zinc/79/40/79/343794079.db2.gz UYOSHJMQROYCMP-UHFFFAOYSA-N 0 0 227.626 1.552 10 0 BDAERN COC[C@@H]1CCCN(c2cc(Cl)ncn2)C1 ZINC000234779199 343794741 /nfs/dbraw/zinc/79/47/41/343794741.db2.gz WIAIZKNLANKVEK-SECBINFHSA-N 0 0 241.722 1.993 10 0 BDAERN CC[C@@H]1CN(c2ccccc2N)CC[C@@H]1O ZINC000409426652 343798515 /nfs/dbraw/zinc/79/85/15/343798515.db2.gz CTIAYTSENJFEHA-MFKMUULPSA-N 0 0 220.316 1.866 10 0 BDAERN Nc1ccc(N2CC[C@H]3COC[C@@H]3C2)nc1 ZINC000409426746 343798991 /nfs/dbraw/zinc/79/89/91/343798991.db2.gz IQTOMRQTHHFDBS-UWVGGRQHSA-N 0 0 219.288 1.137 10 0 BDAERN CCOC(=O)CN(C)c1nccnc1Cl ZINC000409426748 343799169 /nfs/dbraw/zinc/79/91/69/343799169.db2.gz GCMIVUIBLRMBAD-UHFFFAOYSA-N 0 0 229.667 1.129 10 0 BDAERN Clc1nccnc1N1CCC2(COC2)CC1 ZINC000409428401 343803153 /nfs/dbraw/zinc/80/31/53/343803153.db2.gz MKDSTZCTZAVKEU-UHFFFAOYSA-N 0 0 239.706 1.747 10 0 BDAERN OCc1nnn2c1CO[C@@H](c1ccccc1)C2 ZINC000409427224 343800542 /nfs/dbraw/zinc/80/05/42/343800542.db2.gz IFGPHDVRLUHFBN-GFCCVEGCSA-N 0 0 231.255 1.042 10 0 BDAERN CCN(CC)CNC(=O)c1cccnc1 ZINC000005715295 346979533 /nfs/dbraw/zinc/97/95/33/346979533.db2.gz YLOQCJFGLNUQTN-UHFFFAOYSA-N 0 0 207.277 1.111 10 0 BDAERN Cn1c(=O)c(C=O)cc2cccc(F)c21 ZINC000409422055 343812823 /nfs/dbraw/zinc/81/28/23/343812823.db2.gz BYEGFOZJIRQPSV-UHFFFAOYSA-N 0 0 205.188 1.490 10 0 BDAERN O=Cc1ncn2c1CO[C@H](c1ccccc1)C2 ZINC000409431237 343812871 /nfs/dbraw/zinc/81/28/71/343812871.db2.gz ZMRDFUJKKCVIAM-ZDUSSCGKSA-N 0 0 228.251 1.967 10 0 BDAERN COc1ccc(CN2CC(C)(C)[C@@H](O)C2=O)cc1 ZINC000409431270 343815375 /nfs/dbraw/zinc/81/53/75/343815375.db2.gz ISMFBXGHCHPAKF-LBPRGKRZSA-N 0 0 249.310 1.425 10 0 BDAERN O=C([O-])c1cccnc1N1CC(F)(F)C1 ZINC000409424827 343817634 /nfs/dbraw/zinc/81/76/34/343817634.db2.gz YJKQJMBZDHEJSU-UHFFFAOYSA-N 0 0 214.171 1.235 10 0 BDAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@]2(C1)CCCCO2 ZINC000409425767 343820335 /nfs/dbraw/zinc/82/03/35/343820335.db2.gz 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/nfs/dbraw/zinc/18/66/50/179186650.db2.gz RDMDDQXEVMMTEL-SNVBAGLBSA-N 0 0 203.245 1.735 10 0 BDAERN Cc1nc([C@H](N)c2cccc(C)c2)no1 ZINC000036762297 179186967 /nfs/dbraw/zinc/18/69/67/179186967.db2.gz YSTWXRIICHVMHQ-SNVBAGLBSA-N 0 0 203.245 1.735 10 0 BDAERN CSc1nc(N)n(Cc2ccccc2)n1 ZINC000034592500 347182897 /nfs/dbraw/zinc/18/28/97/347182897.db2.gz FRRNTDUEQXVDAE-UHFFFAOYSA-N 0 0 220.301 1.631 10 0 BDAERN Cc1cccc([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)c1 ZINC000082162765 179190665 /nfs/dbraw/zinc/19/06/65/179190665.db2.gz PEHQSBXOLSTCDA-NWDGAFQWSA-N 0 0 219.284 1.773 10 0 BDAERN Cc1cccc2c(=O)nc(N(C)C)oc12 ZINC000211851111 179208499 /nfs/dbraw/zinc/20/84/99/179208499.db2.gz XHLOZVHHBVPOHP-UHFFFAOYSA-N 0 0 204.229 1.562 10 0 BDAERN Cc1cccc([C@H](NCC(F)(F)F)C(N)=O)c1 ZINC000037971327 179201896 /nfs/dbraw/zinc/20/18/96/179201896.db2.gz SOMDLRRTNGKPJI-VIFPVBQESA-N 0 0 246.232 1.673 10 0 BDAERN C[C@H](CCO)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000300215295 136731424 /nfs/dbraw/zinc/73/14/24/136731424.db2.gz 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215.293 1.085 10 0 BDAERN CCc1nccn1-c1ccc(Cl)nn1 ZINC000039269923 347448789 /nfs/dbraw/zinc/44/87/89/347448789.db2.gz WXBVRDVTLYDCEC-UHFFFAOYSA-N 0 0 208.652 1.878 10 0 BDAERN Cc1ccccc1C(=O)CCN1CCN(C)CC1 ZINC000054013275 179246093 /nfs/dbraw/zinc/24/60/93/179246093.db2.gz ANZSUYGTRWROPM-UHFFFAOYSA-N 0 0 246.354 1.815 10 0 BDAERN COc1ccccc1[C@@H](O)CC[C@@H]1CO1 ZINC000616568868 347473535 /nfs/dbraw/zinc/47/35/35/347473535.db2.gz DSMNVZNRKKCKPW-KOLCDFICSA-N 0 0 208.257 1.908 10 0 BDAERN COc1ccccc1[C@H](O)CC[C@@H]1CO1 ZINC000616568870 347473959 /nfs/dbraw/zinc/47/39/59/347473959.db2.gz DSMNVZNRKKCKPW-MWLCHTKSSA-N 0 0 208.257 1.908 10 0 BDAERN Cc1ccccc1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000296072650 179246896 /nfs/dbraw/zinc/24/68/96/179246896.db2.gz OBDMFFFDJDEDPW-WCQYABFASA-N 0 0 233.311 1.980 10 0 BDAERN CC[C@H]1CC[C@H](C(=O)N[C@@H]2CCNC2=O)CC1 ZINC000616959347 347534238 /nfs/dbraw/zinc/53/42/38/347534238.db2.gz QIUWLDSBRMJWMZ-GMTAPVOTSA-N 0 0 238.331 1.208 10 0 BDAERN Cc1ccccc1C1=CCS(=O)(=O)C1 ZINC000036405059 179256726 /nfs/dbraw/zinc/25/67/26/179256726.db2.gz YREFRDOETCMLHD-UHFFFAOYSA-N 0 0 208.282 1.807 10 0 BDAERN CCC1CCC2(CC1)N[C@@H](C(=O)OC)CO2 ZINC000669380913 537991972 /nfs/dbraw/zinc/99/19/72/537991972.db2.gz RXXLSVWZXOSWCJ-SQLBVSGCSA-N 0 0 227.304 1.444 10 0 BDAERN Cc1ccccc1N[C@H](C(N)=O)[C@H]1CCOC1 ZINC000037942094 179307100 /nfs/dbraw/zinc/30/71/00/179307100.db2.gz AZNFPFODZVXUSI-JQWIXIFHSA-N 0 0 234.299 1.297 10 0 BDAERN Cc1ccccc1OCC(=O)Nc1ncc[nH]1 ZINC000070155553 179309309 /nfs/dbraw/zinc/30/93/09/179309309.db2.gz VTNPANYWAVXPCX-UHFFFAOYSA-N 0 0 231.255 1.158 10 0 BDAERN CC(=O)O[C@@H]1C=C[C@@H](OC(C)=O)CCC1 ZINC000196311483 347868288 /nfs/dbraw/zinc/86/82/88/347868288.db2.gz UADLQVRRAURCBG-QWRGUYRKSA-N 0 0 212.245 1.590 10 0 BDAERN Cc1ccccc1O[C@@H](CC[NH3+])C(=O)[O-] ZINC000077302730 179312279 /nfs/dbraw/zinc/31/22/79/179312279.db2.gz WVCCNZFWQMWART-JTQLQIEISA-N 0 0 209.245 1.176 10 0 BDAERN O=c1ccnc(-c2ccc(Br)o2)[nH]1 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DKWHEFYVRPQWHS-UHFFFAOYSA-N 0 0 219.200 1.989 10 0 BDAERN COC[C@@H](C)C(=O)N[C@H](C)CSC ZINC000131916589 191018256 /nfs/dbraw/zinc/01/82/56/191018256.db2.gz OWHIRIYSWGBMOW-HTQZYQBOSA-N 0 0 205.323 1.137 10 0 BDAERN CSCCC(=O)[C@@H](O)CCSC ZINC000218522007 350094815 /nfs/dbraw/zinc/09/48/15/350094815.db2.gz JMKGGFQTRMEXDS-ZETCQYMHSA-N 0 0 208.348 1.423 10 0 BDAERN Cc1nc([C@@H]2CCC[NH2+]2)sc1C(=O)[O-] ZINC000083379869 180043172 /nfs/dbraw/zinc/04/31/72/180043172.db2.gz LOWIGUJPIVSLRP-LURJTMIESA-N 0 0 212.274 1.574 10 0 BDAERN Cc1nc([C@H](C)NCC(=O)N(C)C)c(C)s1 ZINC000037225253 180048387 /nfs/dbraw/zinc/04/83/87/180048387.db2.gz BWFPTJQGBCJDDE-ZETCQYMHSA-N 0 0 241.360 1.499 10 0 BDAERN Cc1nc([C@H](N)c2ccc(F)cc2C)no1 ZINC000050580577 180053963 /nfs/dbraw/zinc/05/39/63/180053963.db2.gz YFTVUEUPRCNIDL-SNVBAGLBSA-N 0 0 221.235 1.874 10 0 BDAERN CCOC(=O)c1ccccc1/C=C/C(N)=O ZINC000309177482 350120902 /nfs/dbraw/zinc/12/09/02/350120902.db2.gz ZFVBHALODXKFMK-BQYQJAHWSA-N 0 0 219.240 1.362 10 0 BDAERN Cc1[nH+]c2c(n1CCC(=O)[O-])CCCC2 ZINC000076095362 180072573 /nfs/dbraw/zinc/07/25/73/180072573.db2.gz DLGFPXFIIFYOJJ-UHFFFAOYSA-N 0 0 208.261 1.545 10 0 BDAERN Cc1nc2cc(Br)ncn2n1 ZINC000082372106 180076962 /nfs/dbraw/zinc/07/69/62/180076962.db2.gz JBMHCUVBAVVEHR-UHFFFAOYSA-N 0 0 213.038 1.195 10 0 BDAERN CCOC(=O)[C@H]1C(=O)Nc2cc(C)cc(C)c21 ZINC000725256159 538055364 /nfs/dbraw/zinc/05/53/64/538055364.db2.gz VOUAIYDUEZAOJW-LLVKDONJSA-N 0 0 233.267 1.902 10 0 BDAERN Cc1nc2ccc(N[C@H]3C[C@H]3C)nn2n1 ZINC000287864386 180096129 /nfs/dbraw/zinc/09/61/29/180096129.db2.gz MHOZEWMYDPUYSP-SVRRBLITSA-N 0 0 203.249 1.253 10 0 BDAERN Cc1nc2ccc(N[C@H]3CCCC[C@H]3O)nn2n1 ZINC000281015158 180097036 /nfs/dbraw/zinc/09/70/36/180097036.db2.gz RIQGRVRARMIEMG-VHSXEESVSA-N 0 0 247.302 1.148 10 0 BDAERN Cc1nc2c([nH]1)CN[C@H](C(F)(F)F)C2 ZINC000095761673 180068988 /nfs/dbraw/zinc/06/89/88/180068988.db2.gz JWAFHYIFMQHCOV-ZETCQYMHSA-N 0 0 205.183 1.295 10 0 BDAERN CC(C)C[C@H](C)NC(=O)N[C@@H]1CCO[C@H]1C ZINC000133233348 191037973 /nfs/dbraw/zinc/03/79/73/191037973.db2.gz PDWHTTSPDDGEOA-GARJFASQSA-N 0 0 228.336 1.898 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccco1 ZINC000081588329 180110363 /nfs/dbraw/zinc/11/03/63/180110363.db2.gz XSGHCTYFZVNVHK-VIFPVBQESA-N 0 0 246.270 1.444 10 0 BDAERN Cn1nccc1[C@H]1CC[C@H](C(F)F)N1 ZINC000725256849 538059302 /nfs/dbraw/zinc/05/93/02/538059302.db2.gz BLPSIAPPDKYIMQ-RNFRBKRXSA-N 0 0 201.220 1.478 10 0 BDAERN Cc1nc2ccccc2n1[C@@H](C)C(N)=O ZINC000057622935 180104421 /nfs/dbraw/zinc/10/44/21/180104421.db2.gz RONNYHFKCUHJDM-ZETCQYMHSA-N 0 0 203.245 1.391 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)C1CCCC1 ZINC000725257424 538063616 /nfs/dbraw/zinc/06/36/16/538063616.db2.gz OWGMQJJHMZEGMZ-RKDXNWHRSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1ncc(C(=O)N[C@H]2CCO[C@H]2C)c(C)n1 ZINC000272193555 180134274 /nfs/dbraw/zinc/13/42/74/180134274.db2.gz SGHVTVITIMCVEJ-KWQFWETISA-N 0 0 235.287 1.001 10 0 BDAERN Cc1nc2ncnn2c(NC(C)C)c1C ZINC000301523658 180115602 /nfs/dbraw/zinc/11/56/02/180115602.db2.gz GTSDFBYFKMPIGC-UHFFFAOYSA-N 0 0 205.265 1.561 10 0 BDAERN Cc1nc[nH]c1CNc1ccccc1CO ZINC000054796179 180122307 /nfs/dbraw/zinc/12/23/07/180122307.db2.gz ZOGBFTWKVBMORJ-UHFFFAOYSA-N 0 0 217.272 1.823 10 0 BDAERN Cc1ncc(CNCc2cncnc2)s1 ZINC000054768082 180155433 /nfs/dbraw/zinc/15/54/33/180155433.db2.gz JDGFZFVJTYCPID-UHFFFAOYSA-N 0 0 220.301 1.531 10 0 BDAERN Cc1ncc2c(N3CCCC3)nccn12 ZINC000065240117 180176175 /nfs/dbraw/zinc/17/61/75/180176175.db2.gz OFOYKEQMZBSKOE-UHFFFAOYSA-N 0 0 202.261 1.638 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1nccs1 ZINC000038094781 180163397 /nfs/dbraw/zinc/16/33/97/180163397.db2.gz VEILDPUJRHHHIP-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCCCCC1 ZINC000038094808 180163967 /nfs/dbraw/zinc/16/39/67/180163967.db2.gz OMDHSYLCPRPPQC-UHFFFAOYSA-N 0 0 233.315 1.988 10 0 BDAERN NC(=O)c1c(N)n(-c2ccccc2)[nH]c1=S ZINC000309205451 350191634 /nfs/dbraw/zinc/19/16/34/350191634.db2.gz BUQLDMQGZREYQU-UHFFFAOYSA-N 0 0 234.284 1.216 10 0 BDAERN COC(=O)c1nc(Cl)n2c1CCO[C@H](C)C2 ZINC000221776954 350221048 /nfs/dbraw/zinc/22/10/48/350221048.db2.gz IHFGRZPNJOVSNU-ZCFIWIBFSA-N 0 0 244.678 1.284 10 0 BDAERN Cc1n[nH]c(C)c1NCc1ccnc(C)n1 ZINC000054790232 180192778 /nfs/dbraw/zinc/19/27/78/180192778.db2.gz NDWYDTSWWXSHMT-UHFFFAOYSA-N 0 0 217.276 1.737 10 0 BDAERN Cc1nccc(N[C@@H]2CCC[N@@H+](C)C2)n1 ZINC000054936098 180204030 /nfs/dbraw/zinc/20/40/30/180204030.db2.gz VJVHZNWFNQYJCD-SNVBAGLBSA-N 0 0 206.293 1.291 10 0 BDAERN Cc1nccc(OC2CC2)c1C(=O)N(C)C ZINC000095723124 180207626 /nfs/dbraw/zinc/20/76/26/180207626.db2.gz ZGZJLPDJIIQUMV-UHFFFAOYSA-N 0 0 220.272 1.633 10 0 BDAERN Nc1ccc(F)cc1O[C@H](CO)C(F)(F)F ZINC000309227961 350212892 /nfs/dbraw/zinc/21/28/92/350212892.db2.gz VAPUVCNVNJNOSN-MRVPVSSYSA-N 0 0 239.168 1.710 10 0 BDAERN Cc1ncccc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000094648997 180215184 /nfs/dbraw/zinc/21/51/84/180215184.db2.gz BTJLWAOROJWPRQ-NWDGAFQWSA-N 0 0 234.299 1.423 10 0 BDAERN Cn1cnnc1Sc1ccnc(Cl)n1 ZINC000051850511 350227881 /nfs/dbraw/zinc/22/78/81/350227881.db2.gz ZCOXPQWOFPKOJB-UHFFFAOYSA-N 0 0 227.680 1.410 10 0 BDAERN Cc1ncccc1NC(=O)C(=O)N[C@@H](C)C1CC1 ZINC000072608795 180224673 /nfs/dbraw/zinc/22/46/73/180224673.db2.gz ZUDIZGJFNLVGIC-QMMMGPOBSA-N 0 0 247.298 1.243 10 0 BDAERN Cc1nccn1-c1ccc(Br)nn1 ZINC000044117874 180229132 /nfs/dbraw/zinc/22/91/32/180229132.db2.gz AIDZDOFLWOFKIW-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN Cc1nccn1-c1nc2ccccn2c1CO ZINC000035434084 180231040 /nfs/dbraw/zinc/23/10/40/180231040.db2.gz OADSVPMWRCQUAI-UHFFFAOYSA-N 0 0 228.255 1.321 10 0 BDAERN Cc1nccn1CC(=O)Nc1cc(N)ccc1F ZINC000022175663 180232314 /nfs/dbraw/zinc/23/23/14/180232314.db2.gz JMAWZBDJPLUUBU-UHFFFAOYSA-N 0 0 248.261 1.552 10 0 BDAERN C[C@@H]1Oc2cccc(C[NH3+])c2C[C@H]1C(=O)[O-] ZINC000725258885 538078077 /nfs/dbraw/zinc/07/80/77/538078077.db2.gz ALJRGNUOAPDPFC-IONNQARKSA-N 0 0 221.256 1.170 10 0 BDAERN C[C@@H]1Oc2cccc(C[NH3+])c2C[C@@H]1C(=O)[O-] ZINC000725258883 538078196 /nfs/dbraw/zinc/07/81/96/538078196.db2.gz ALJRGNUOAPDPFC-CBAPKCEASA-N 0 0 221.256 1.170 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1C(=O)C1CC1 ZINC000177138225 180265297 /nfs/dbraw/zinc/26/52/97/180265297.db2.gz GESGRVLFWSJHBD-LBPRGKRZSA-N 0 0 233.315 1.593 10 0 BDAERN Cc1nccn1Cc1cccc(C(N)=S)c1 ZINC000019484419 180269511 /nfs/dbraw/zinc/26/95/11/180269511.db2.gz KJJVULCGVDBJEX-UHFFFAOYSA-N 0 0 231.324 1.874 10 0 BDAERN Cc1ncn(Cc2ccnc(N)c2)c1C ZINC000052733973 180290041 /nfs/dbraw/zinc/29/00/41/180290041.db2.gz XQRUODTYCYBDIG-UHFFFAOYSA-N 0 0 202.261 1.525 10 0 BDAERN O=C(c1ccc(=O)[nH]c1)N1C[C@H]2CCC[C@@H]21 ZINC000606402131 350326058 /nfs/dbraw/zinc/32/60/58/350326058.db2.gz NRIHUNIVRRCEHD-ZJUUUORDSA-N 0 0 218.256 1.412 10 0 BDAERN CCOC(=O)CC[C@H](C)NC(=O)[C@@H](C)COC ZINC000089881754 362954054 /nfs/dbraw/zinc/95/40/54/362954054.db2.gz AHNLFONGFGFWAS-UWVGGRQHSA-N 0 0 245.319 1.117 10 0 BDAERN Cc1ncsc1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130703343 180303347 /nfs/dbraw/zinc/30/33/47/180303347.db2.gz JFPBRLUCRXFGNX-YUMQZZPRSA-N 0 0 240.328 1.701 10 0 BDAERN Cc1ncsc1[C@@H](C)[NH2+]CC(=O)[O-] ZINC000037251129 180327184 /nfs/dbraw/zinc/32/71/84/180327184.db2.gz HRKGFPPYCDHDFZ-RXMQYKEDSA-N 0 0 200.263 1.187 10 0 BDAERN CN1CC[NH+](C2CCC(C)(C(=O)[O-])CC2)CC1 ZINC000725264255 538090997 /nfs/dbraw/zinc/09/09/97/538090997.db2.gz RTJBENWSMDFMKZ-UHFFFAOYSA-N 0 0 240.347 1.267 10 0 BDAERN Cc1nn(C)c(C)c1NCc1cnn(C)c1 ZINC000020135660 180343415 /nfs/dbraw/zinc/34/34/15/180343415.db2.gz OZJCARDMZFCPRS-UHFFFAOYSA-N 0 0 219.292 1.383 10 0 BDAERN Cc1nn(C)c(N[C@@H]2CCCC[C@@H]2O)c1N ZINC000051999764 180360237 /nfs/dbraw/zinc/36/02/37/180360237.db2.gz VFIBBBQAMUPRSB-BDAKNGLRSA-N 0 0 224.308 1.026 10 0 BDAERN Cc1ccc(N[C@H](C)[C@@H]2CCCO2)nn1 ZINC000041045104 350407950 /nfs/dbraw/zinc/40/79/50/350407950.db2.gz SNZHNEQSJKLHNQ-ZJUUUORDSA-N 0 0 207.277 1.764 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)N1CC[C@H]2CCC[C@@H]21 ZINC000329115949 180352514 /nfs/dbraw/zinc/35/25/14/180352514.db2.gz SYEOTYUPKNAJDD-ZJUUUORDSA-N 0 0 248.330 1.325 10 0 BDAERN Cc1nn(C)c(N(C)Cc2ccncc2)c1N ZINC000036776199 180352681 /nfs/dbraw/zinc/35/26/81/180352681.db2.gz UGKZGGZKOZUNEF-UHFFFAOYSA-N 0 0 231.303 1.342 10 0 BDAERN Cc1nn(C)c(N(C)Cc2ccco2)c1N ZINC000036749408 180353369 /nfs/dbraw/zinc/35/33/69/180353369.db2.gz NNYXOXQJWGJQCF-UHFFFAOYSA-N 0 0 220.276 1.540 10 0 BDAERN Cc1nn(C)c(N)c1-c1ccc2c(c1)OCO2 ZINC000034976186 180353941 /nfs/dbraw/zinc/35/39/41/180353941.db2.gz SQEYFRKHWKZUBW-UHFFFAOYSA-N 0 0 231.255 1.706 10 0 BDAERN Cc1nn(C)c(N2C[C@@H](C)O[C@H](C)C2)c1C=O ZINC000034956994 180356157 /nfs/dbraw/zinc/35/61/57/180356157.db2.gz KFBLKIALEHJRCP-RKDXNWHRSA-N 0 0 237.303 1.155 10 0 BDAERN Cc1nn(C)c(C)c1C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000020315667 180337521 /nfs/dbraw/zinc/33/75/21/180337521.db2.gz ZZZWSBJVMAQWMC-LLVKDONJSA-N 0 0 237.303 1.086 10 0 BDAERN Nc1cnc(N2CCCSCC2)s1 ZINC000226732664 350451192 /nfs/dbraw/zinc/45/11/92/350451192.db2.gz YYOBQMLPXKWRLK-UHFFFAOYSA-N 0 0 215.347 1.669 10 0 BDAERN COC(=O)c1cc2[nH][nH]c(=O)c2c(Cl)c1 ZINC000014983906 350442549 /nfs/dbraw/zinc/44/25/49/350442549.db2.gz YRCPNNTVADSIRK-UHFFFAOYSA-N 0 0 226.619 1.709 10 0 BDAERN COc1ccc(-n2ccnc(Cl)c2=O)cc1 ZINC000409423498 350474706 /nfs/dbraw/zinc/47/47/06/350474706.db2.gz RZHFJSKMLBCMJR-UHFFFAOYSA-N 0 0 236.658 1.895 10 0 BDAERN COc1cccc2cc(C=O)c(=O)n(C)c21 ZINC000409423434 350474822 /nfs/dbraw/zinc/47/48/22/350474822.db2.gz RIGXPXQTPVJXNX-UHFFFAOYSA-N 0 0 217.224 1.360 10 0 BDAERN COC(=O)Cn1ccn2nc(C(F)(F)F)cc12 ZINC000409437339 350481380 /nfs/dbraw/zinc/48/13/80/350481380.db2.gz FNSFQGSYXHNZJN-UHFFFAOYSA-N 0 0 247.176 1.328 10 0 BDAERN CC(=O)c1cnc(Br)nc1 ZINC000079972877 350489431 /nfs/dbraw/zinc/48/94/31/350489431.db2.gz XBJGBMDWCBWBLL-UHFFFAOYSA-N 0 0 201.023 1.442 10 0 BDAERN Cc1nn(Cc2nc(C(C)C)no2)c(C)c1C=O ZINC000049338535 180392388 /nfs/dbraw/zinc/39/23/88/180392388.db2.gz XPKAZOZPNMQUMN-UHFFFAOYSA-N 0 0 248.286 1.867 10 0 BDAERN Cc1nn([C@H]2CCCC[C@H]2O)c(N)c1C ZINC000054600244 180393460 /nfs/dbraw/zinc/39/34/60/180393460.db2.gz FOWZWYRQYLONDC-VHSXEESVSA-N 0 0 209.293 1.558 10 0 BDAERN NC(=O)N1CCO[C@H](c2ccc(F)cc2)CC1 ZINC000616593150 350513408 /nfs/dbraw/zinc/51/34/08/350513408.db2.gz IUYYRBKBXOJXRX-NSHDSACASA-N 0 0 238.262 1.668 10 0 BDAERN Cc1nn(CC2CCOCC2)c(C)c1[C@@H](C)O ZINC000054723345 180386077 /nfs/dbraw/zinc/38/60/77/180386077.db2.gz AZETXMZLTMVRNK-LLVKDONJSA-N 0 0 238.331 1.980 10 0 BDAERN Cc1nn(CC(=O)OC(C)(C)C)c(C)c1N ZINC000041046609 180386581 /nfs/dbraw/zinc/38/65/81/180386581.db2.gz UXZLPFKSRVACEJ-UHFFFAOYSA-N 0 0 225.292 1.424 10 0 BDAERN O[C@H]1C[NH2+]CC[C@]1(F)c1ccc(Cl)cc1 ZINC000059716015 350497619 /nfs/dbraw/zinc/49/76/19/350497619.db2.gz QXQMFLLHKJZHDX-QWRGUYRKSA-N 0 0 229.682 1.859 10 0 BDAERN Cc1nnc(-n2ncc3c2CCCC3=O)s1 ZINC000072415759 180395971 /nfs/dbraw/zinc/39/59/71/180395971.db2.gz NNBANZPUYNBAGR-UHFFFAOYSA-N 0 0 234.284 1.551 10 0 BDAERN CN1C(=S)N=NC1[C@H]1CCCS1 ZINC000228195519 350532646 /nfs/dbraw/zinc/53/26/46/350532646.db2.gz RVSXRZKUHDNBFA-RXMQYKEDSA-N 0 0 201.320 1.672 10 0 BDAERN CN1C(=S)N=NC1[C@@]1(C)CCCS1 ZINC000228196818 350532884 /nfs/dbraw/zinc/53/28/84/350532884.db2.gz MMPDRGGZULWSMA-MRVPVSSYSA-N 0 0 215.347 1.846 10 0 BDAERN CO[C@@H](C)CCC(=O)N1CC[C@H](CCO)C1 ZINC000163515568 350523776 /nfs/dbraw/zinc/52/37/76/350523776.db2.gz WUYVEOGFWDHTCO-WDEREUQCSA-N 0 0 229.320 1.032 10 0 BDAERN C[C@H]1SCCS[C@H]1c1noc(N)n1 ZINC000228062733 350554547 /nfs/dbraw/zinc/55/45/47/350554547.db2.gz SOHQPZKTAXEPCY-RFZPGFLSSA-N 0 0 217.319 1.561 10 0 BDAERN CC[C@@H](NN)c1cc(Br)ccc1N ZINC000229784120 350588012 /nfs/dbraw/zinc/58/80/12/350588012.db2.gz QMKUCDYWRWIVQW-SECBINFHSA-N 0 0 244.136 1.946 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCCCN1C ZINC000725266474 538096177 /nfs/dbraw/zinc/09/61/77/538096177.db2.gz AELRMTFZGVINMC-QMMMGPOBSA-N 0 0 238.291 1.138 10 0 BDAERN CC[C@H](NC[C@@H](C)CC(C)(C)OC)C(=O)OC ZINC000725266728 538097159 /nfs/dbraw/zinc/09/71/59/538097159.db2.gz AJRJBAPCRYPODQ-QWRGUYRKSA-N 0 0 245.363 1.979 10 0 BDAERN CCC[C@H](N)c1nc(C2([NH3+])CCC2)no1 ZINC000309499034 350614329 /nfs/dbraw/zinc/61/43/29/350614329.db2.gz ULWQJLPXFSWIJW-ZETCQYMHSA-N 0 0 210.281 1.207 10 0 BDAERN CC(C)N1c2ccccc2CC[C@@H]1C(N)=O ZINC000616596410 350634497 /nfs/dbraw/zinc/63/44/97/350634497.db2.gz TZPAHSUZQVWZRE-GFCCVEGCSA-N 0 0 218.300 1.702 10 0 BDAERN C[C@@H]1C[N@@H+]([C@H]2CCSC2)C[C@@H]1C(=O)[O-] ZINC000251879006 362974454 /nfs/dbraw/zinc/97/44/54/362974454.db2.gz UQNGSCJKXSUVDT-VGMNWLOBSA-N 0 0 215.318 1.144 10 0 BDAERN COc1cccc2[nH]cc(Cc3nn[nH]n3)c21 ZINC000095192297 350656706 /nfs/dbraw/zinc/65/67/06/350656706.db2.gz ZFCKTJMJHYFXAU-UHFFFAOYSA-N 0 0 229.243 1.280 10 0 BDAERN Cc1cc(C)cc(C2(c3nn[nH]n3)CC2)c1 ZINC000095330261 350657947 /nfs/dbraw/zinc/65/79/47/350657947.db2.gz OCNRRWQLAOAPLX-UHFFFAOYSA-N 0 0 214.272 1.896 10 0 BDAERN CC[C@@H](C)Oc1cc(-c2nn[nH]n2)ccn1 ZINC000095275482 350658050 /nfs/dbraw/zinc/65/80/50/350658050.db2.gz UTRNBIGPGLZLEW-SSDOTTSWSA-N 0 0 219.248 1.439 10 0 BDAERN CCC1(CN2CC(=O)CC2=O)CCCC1 ZINC000232932027 350670540 /nfs/dbraw/zinc/67/05/40/350670540.db2.gz XAINNYJXTYCELM-UHFFFAOYSA-N 0 0 209.289 1.758 10 0 BDAERN C[C@@H](CC(F)(F)F)N1CCC(=O)CC1=O ZINC000235090124 350710676 /nfs/dbraw/zinc/71/06/76/350710676.db2.gz MAMGXXSJLSSFST-LURJTMIESA-N 0 0 223.194 1.519 10 0 BDAERN Cc1c(C=O)cnn1[C@@H]1CCCC[C@@H]1O ZINC000054599965 350751999 /nfs/dbraw/zinc/75/19/99/350751999.db2.gz UXVFDVYDKKBHND-MNOVXSKESA-N 0 0 208.261 1.480 10 0 BDAERN Cc1ccc(F)cc1[C@@H](O)CC1OCCO1 ZINC000235782301 350723363 /nfs/dbraw/zinc/72/33/63/350723363.db2.gz AZKGMNMTGBOXDU-NSHDSACASA-N 0 0 226.247 1.931 10 0 BDAERN Cc1ncc([C@H](NN)c2ccoc2)s1 ZINC000235959412 350727471 /nfs/dbraw/zinc/72/74/71/350727471.db2.gz DPUHPJMIVWGRGT-SECBINFHSA-N 0 0 209.274 1.597 10 0 BDAERN C[C@@H]1[C@]2(CCS1(=O)=O)N[C@H](C)CCS2 ZINC000306674042 350821309 /nfs/dbraw/zinc/82/13/09/350821309.db2.gz PFBFIPKYWXNJBZ-IWSPIJDZSA-N 0 0 235.374 1.005 10 0 BDAERN C[C@@H]1[C@@]2(CCS1(=O)=O)N[C@H](C)CCS2 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C[C@]1(c2nc(N)cc(=O)[nH]2)CCCS1 ZINC000306705074 350853112 /nfs/dbraw/zinc/85/31/12/350853112.db2.gz KBTZBWWHLDHBAJ-SECBINFHSA-N 0 0 211.290 1.507 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1cocn1 ZINC000616616224 350854325 /nfs/dbraw/zinc/85/43/25/350854325.db2.gz BLEJUJNBSMXNKN-VIFPVBQESA-N 0 0 210.233 1.968 10 0 BDAERN Cc1ccccc1C(=O)c1cnn(C)n1 ZINC000306732014 350901617 /nfs/dbraw/zinc/90/16/17/350901617.db2.gz RGXLMLUXBZXJBO-UHFFFAOYSA-N 0 0 201.229 1.355 10 0 BDAERN C[C@H]([C@H]1NC(=S)NC1=O)C(C)(C)C ZINC000306737331 350907248 /nfs/dbraw/zinc/90/72/48/350907248.db2.gz YXTYVWQJATYZLR-PHDIDXHHSA-N 0 0 200.307 1.453 10 0 BDAERN CC(C)[S@](=O)Nc1ccnc(Cl)n1 ZINC000306739113 350911966 /nfs/dbraw/zinc/91/19/66/350911966.db2.gz JIDIOZJMXNCNDZ-ZDUSSCGKSA-N 0 0 219.697 1.614 10 0 BDAERN COC(=O)N1CCC(c2cnno2)CC1 ZINC000616619053 350925611 /nfs/dbraw/zinc/92/56/11/350925611.db2.gz HXSDEELGOYCNGJ-UHFFFAOYSA-N 0 0 211.221 1.015 10 0 BDAERN NC(=O)c1cccc([C@@H]2CCCN(C(N)=O)C2)c1 ZINC000616619570 350927528 /nfs/dbraw/zinc/92/75/28/350927528.db2.gz IGQQJNZLQUMLDL-LLVKDONJSA-N 0 0 247.298 1.044 10 0 BDAERN CNc1ccccc1[C@H]1CCCN(C(N)=O)C1 ZINC000616620133 350933476 /nfs/dbraw/zinc/93/34/76/350933476.db2.gz FXDXSUFHZYNWLZ-JTQLQIEISA-N 0 0 233.315 1.986 10 0 BDAERN CC(C)[S@](=O)Nc1nccnc1Cl ZINC000306745168 350933828 /nfs/dbraw/zinc/93/38/28/350933828.db2.gz ZQZMYCOXHJXYRZ-ZDUSSCGKSA-N 0 0 219.697 1.614 10 0 BDAERN Cc1[o+]c2ccccc2n1CCC(=O)[O-] ZINC000000294892 180533330 /nfs/dbraw/zinc/53/33/30/180533330.db2.gz DLQAPJUEAVEFBX-UHFFFAOYSA-O 0 0 206.221 1.503 10 0 BDAERN C[C@@]1(/C=C2/CC(=O)NC2=O)CCCS1 ZINC000306712042 350872649 /nfs/dbraw/zinc/87/26/49/350872649.db2.gz SNOAYKRTOMAPKJ-GFVADAIESA-N 0 0 211.286 1.245 10 0 BDAERN C[C@H](O)CNc1ncc2sccc2n1 ZINC000231594809 350875236 /nfs/dbraw/zinc/87/52/36/350875236.db2.gz WKNKBXDVTCEFDD-LURJTMIESA-N 0 0 209.274 1.484 10 0 BDAERN CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]2OCC[C@@H]21 ZINC000306716186 350879028 /nfs/dbraw/zinc/87/90/28/350879028.db2.gz 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C[C@@H]1CC[C@@H]1n1c(=O)cc(Cl)[nH]c1=O ZINC000307042200 351444756 /nfs/dbraw/zinc/44/47/56/351444756.db2.gz QPCSUELEKVOHTR-RITPCOANSA-N 0 0 214.652 1.573 10 0 BDAERN CO[C@@H](C)C(=O)c1ccc2c(c1)OCC2 ZINC000307043400 351444983 /nfs/dbraw/zinc/44/49/83/351444983.db2.gz MSWRYLWYNFRBTG-QMMMGPOBSA-N 0 0 206.241 1.839 10 0 BDAERN C[C@H](CO)Nc1cc(N)cc(Cl)n1 ZINC000228883414 351467020 /nfs/dbraw/zinc/46/70/20/351467020.db2.gz PFWSQESGDBBIBU-RXMQYKEDSA-N 0 0 201.657 1.110 10 0 BDAERN Cc1ncccc1C(=O)Cc1csnn1 ZINC000307051902 351454048 /nfs/dbraw/zinc/45/40/48/351454048.db2.gz JMYUGBHPJJTEFP-UHFFFAOYSA-N 0 0 219.269 1.667 10 0 BDAERN CCc1c[nH]c(=S)n1Cc1ccno1 ZINC000231909275 351456177 /nfs/dbraw/zinc/45/61/77/351456177.db2.gz SRGSUEONHXHDAX-UHFFFAOYSA-N 0 0 209.274 1.771 10 0 BDAERN Cn1ncc(C[C@H]2CCCCCC2=O)n1 ZINC000307067751 351463464 /nfs/dbraw/zinc/46/34/64/351463464.db2.gz LJWNSZWSDCQOJA-SECBINFHSA-N 0 0 207.277 1.507 10 0 BDAERN COc1cc([C@@H]2NCCCS2)sn1 ZINC000306984062 351407892 /nfs/dbraw/zinc/40/78/92/351407892.db2.gz LJWDUNBUJFTGNQ-MRVPVSSYSA-N 0 0 216.331 1.877 10 0 BDAERN OC[C@@H]1CCCN1c1csc(Cl)n1 ZINC000307005962 351415212 /nfs/dbraw/zinc/41/52/12/351415212.db2.gz FMERWBMYQCFWBS-LURJTMIESA-N 0 0 218.709 1.758 10 0 BDAERN C[C@@H](O)[C@@H](C)Nc1nsnc1Cl ZINC000307004557 351418297 /nfs/dbraw/zinc/41/82/97/351418297.db2.gz DQFFLPKCBGKZRB-QWWZWVQMSA-N 0 0 207.686 1.373 10 0 BDAERN COC(=O)CNc1ccnc(Cl)c1 ZINC000228832216 351418310 /nfs/dbraw/zinc/41/83/10/351418310.db2.gz PCIPIAJQUSFNLB-UHFFFAOYSA-N 0 0 200.625 1.320 10 0 BDAERN CC[C@@H]1CN(C2=NC(=O)CS2)CCO1 ZINC000307138807 351494922 /nfs/dbraw/zinc/49/49/22/351494922.db2.gz IFETTYVCHXVENT-SSDOTTSWSA-N 0 0 214.290 1.464 10 0 BDAERN CC1(C)C[C@@H]1NC(=O)c1cnc(Cl)nc1 ZINC000307146784 351498737 /nfs/dbraw/zinc/49/87/37/351498737.db2.gz NQZYDBOQYVWOTM-ZETCQYMHSA-N 0 0 225.679 1.658 10 0 BDAERN C/C(=C\Cl)CSc1nnc(N)n1C ZINC000232004606 351507569 /nfs/dbraw/zinc/50/75/69/351507569.db2.gz VRHQDKNQUPALOH-HWKANZROSA-N 0 0 218.713 1.632 10 0 BDAERN CCCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000088022384 351511593 /nfs/dbraw/zinc/51/15/93/351511593.db2.gz PNDVQQQQDPRJTE-DGCLKSJQSA-N 0 0 225.332 1.940 10 0 BDAERN Cc1cc([C@H]2C[S@](=O)CCN2)cs1 ZINC000307101448 351476560 /nfs/dbraw/zinc/47/65/60/351476560.db2.gz HULPIWAMNPDTRB-NOZJJQNGSA-N 0 0 215.343 1.450 10 0 BDAERN CC(=O)c1csc(NC(=O)C(C)(F)F)n1 ZINC000307108400 351483894 /nfs/dbraw/zinc/48/38/94/351483894.db2.gz AWKUJFVJLDAHSK-UHFFFAOYSA-N 0 0 234.227 1.939 10 0 BDAERN Cn1cc(C(=O)C=C2CCCCC2)nn1 ZINC000307117068 351488376 /nfs/dbraw/zinc/48/83/76/351488376.db2.gz CARZUHFZEPTLDC-UHFFFAOYSA-N 0 0 205.261 1.888 10 0 BDAERN Cc1cn(Cc2ccns2)c(=S)[nH]1 ZINC000404514432 351489769 /nfs/dbraw/zinc/48/97/69/351489769.db2.gz RNUZITXXLVFLDJ-UHFFFAOYSA-N 0 0 211.315 1.985 10 0 BDAERN Cn1c2cc(F)ccc2nc1-c1nonc1N ZINC000055163457 180608034 /nfs/dbraw/zinc/60/80/34/180608034.db2.gz AGAQKCWOUQKHQB-UHFFFAOYSA-N 0 0 233.206 1.345 10 0 BDAERN Cc1nsc2ncnc(SCCO)c12 ZINC000300857135 363068716 /nfs/dbraw/zinc/06/87/16/363068716.db2.gz FYTWWNZXLLUKQK-UHFFFAOYSA-N 0 0 227.314 1.479 10 0 BDAERN CCOC(=O)c1ncc(N)cc1Br ZINC000307180079 351567032 /nfs/dbraw/zinc/56/70/32/351567032.db2.gz NIERKMOOADPHRJ-UHFFFAOYSA-N 0 0 245.076 1.603 10 0 BDAERN COC(=O)Cc1cc(N)cc(F)c1F ZINC000307186246 351588543 /nfs/dbraw/zinc/58/85/43/351588543.db2.gz LPMPIMKOADZADO-UHFFFAOYSA-N 0 0 201.172 1.263 10 0 BDAERN CC[C@@H]1CS[C@H](c2csnn2)N1 ZINC000307194766 351595492 /nfs/dbraw/zinc/59/54/92/351595492.db2.gz KJIPEBIDCDTSAU-IYSWYEEDSA-N 0 0 201.320 1.652 10 0 BDAERN O=C1CSC(c2ccc3c(n2)CCC3)=N1 ZINC000307200740 351602057 /nfs/dbraw/zinc/60/20/57/351602057.db2.gz ZGLAZWURBJHVHR-UHFFFAOYSA-N 0 0 218.281 1.590 10 0 BDAERN C[C@H]1CSC[C@H]1N1CN=NC1=S ZINC000307204019 351605391 /nfs/dbraw/zinc/60/53/91/351605391.db2.gz GBWOBQQHALKLAA-NTSWFWBYSA-N 0 0 201.320 1.491 10 0 BDAERN OC[C@@H]1CCC[C@]2(CCCOCC2)O1 ZINC000307205652 351608307 /nfs/dbraw/zinc/60/83/07/351608307.db2.gz HNEPFEXOLWAJRN-WDEREUQCSA-N 0 0 200.278 1.487 10 0 BDAERN OC[C@@H]1CCC[C@@]2(CCCOCC2)O1 ZINC000307205651 351608366 /nfs/dbraw/zinc/60/83/66/351608366.db2.gz HNEPFEXOLWAJRN-QWRGUYRKSA-N 0 0 200.278 1.487 10 0 BDAERN CC(C)[C@@H]1SC[C@@H](C(=O)[O-])[NH2+][C@H]1C ZINC000307171648 351560589 /nfs/dbraw/zinc/56/05/89/351560589.db2.gz MBJGKVFTVGQRAU-FXQIFTODSA-N 0 0 203.307 1.189 10 0 BDAERN Cc1cccc2c1N[C@H]([C@H]1CCOC1)[C@H](O)C2 ZINC000725268481 538100750 /nfs/dbraw/zinc/10/07/50/538100750.db2.gz SEASBVHPZJCCTL-OUCADQQQSA-N 0 0 233.311 1.729 10 0 BDAERN CCS[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000307229710 351679662 /nfs/dbraw/zinc/67/96/62/351679662.db2.gz CVDFPQSBZIUDAI-MRVPVSSYSA-N 0 0 223.363 1.164 10 0 BDAERN Nc1ncnc(-c2cnsc2)c1Cl ZINC000404638291 351682848 /nfs/dbraw/zinc/68/28/48/351682848.db2.gz BDJZYTLFQAPEGN-UHFFFAOYSA-N 0 0 212.665 1.666 10 0 BDAERN COCN1c2cccc(Cl)c2C(=O)C1=O ZINC000307231698 351687147 /nfs/dbraw/zinc/68/71/47/351687147.db2.gz DHIDJIIPXYSDQB-UHFFFAOYSA-N 0 0 225.631 1.473 10 0 BDAERN Nc1cn2cccc(C(F)(F)F)c2n1 ZINC000205173403 363082073 /nfs/dbraw/zinc/08/20/73/363082073.db2.gz VGQPOXUFVAMZJD-UHFFFAOYSA-N 0 0 201.151 1.935 10 0 BDAERN Cn1cc(-c2ccc(CO)c(F)c2)cn1 ZINC000205138443 363082123 /nfs/dbraw/zinc/08/21/23/363082123.db2.gz JFCTYMKAYRHJDK-UHFFFAOYSA-N 0 0 206.220 1.719 10 0 BDAERN Cc1ccoc1[C@H](NN)c1ccsn1 ZINC000307235327 351710399 /nfs/dbraw/zinc/71/03/99/351710399.db2.gz SNUYHGNEXLQWDC-MRVPVSSYSA-N 0 0 209.274 1.597 10 0 BDAERN CCS[C@H]1CCCN(C(=O)NC)C1 ZINC000307252809 351780568 /nfs/dbraw/zinc/78/05/68/351780568.db2.gz TVPFYAFDQMDREK-QMMMGPOBSA-N 0 0 202.323 1.543 10 0 BDAERN CC(C)(C(=O)[O-])[C@H]([NH3+])[C@@]1(C)CCCS1 ZINC000307252871 351782507 /nfs/dbraw/zinc/78/25/07/351782507.db2.gz UAFDXIGJARZSJF-OIBJUYFYSA-N 0 0 217.334 1.710 10 0 BDAERN O[C@H](Cc1csnn1)C1CC(F)(F)C1 ZINC000307253020 351783019 /nfs/dbraw/zinc/78/30/19/351783019.db2.gz UJJPUKZAGYWRIU-SSDOTTSWSA-N 0 0 220.244 1.487 10 0 BDAERN Cc1nc([C@H](O)C2(O)CCCC2)cs1 ZINC000307252981 351783418 /nfs/dbraw/zinc/78/34/18/351783418.db2.gz UFTXHKDJUSAKAN-VIFPVBQESA-N 0 0 213.302 1.790 10 0 BDAERN Cc1nc(C(=O)c2ncccc2N)cs1 ZINC000307254063 351788735 /nfs/dbraw/zinc/78/87/35/351788735.db2.gz WTBAEGFFGQQAKL-UHFFFAOYSA-N 0 0 219.269 1.660 10 0 BDAERN CCc1nc([C@@H]2CC[C@H](CO)O2)cs1 ZINC000307256112 351790822 /nfs/dbraw/zinc/79/08/22/351790822.db2.gz BQJAEGZURURNOC-APPZFPTMSA-N 0 0 213.302 1.918 10 0 BDAERN Cc1c([C@H]2CCOC2)nc2scnn12 ZINC000307273432 351828033 /nfs/dbraw/zinc/82/80/33/351828033.db2.gz JAGFOQRWZWZQMB-ZETCQYMHSA-N 0 0 209.274 1.603 10 0 BDAERN C[C@@H]1CN(c2nsnc2Cl)C[C@@H]1O ZINC000307277624 351833044 /nfs/dbraw/zinc/83/30/44/351833044.db2.gz RYGQTPURTPZEBJ-UHNVWZDZSA-N 0 0 219.697 1.009 10 0 BDAERN Cc1ccc(NCC2OCCO2)c(F)c1 ZINC000307290227 351858829 /nfs/dbraw/zinc/85/88/29/351858829.db2.gz BHYVGFWGSRHFQH-UHFFFAOYSA-N 0 0 211.236 1.919 10 0 BDAERN Cn1cc(CNc2cccc(O)c2)nn1 ZINC000054859013 180652447 /nfs/dbraw/zinc/65/24/47/180652447.db2.gz OJDRYNXYHDKBEN-UHFFFAOYSA-N 0 0 204.233 1.133 10 0 BDAERN CC(C)n1ncnc1C(=O)[C@H]1CCCO1 ZINC000307311244 351987593 /nfs/dbraw/zinc/98/75/93/351987593.db2.gz FXIVRSCQBKWKRG-MRVPVSSYSA-N 0 0 209.249 1.221 10 0 BDAERN COc1ncccc1-c1cnc(N)s1 ZINC000307315853 351991772 /nfs/dbraw/zinc/99/17/72/351991772.db2.gz ZKUPOVGIQYFKBL-UHFFFAOYSA-N 0 0 207.258 1.796 10 0 BDAERN CO[C@]1(c2nc(Cl)ns2)CCOC1 ZINC000307319233 351991817 /nfs/dbraw/zinc/99/18/17/351991817.db2.gz NEORLLFCHOGFES-SSDOTTSWSA-N 0 0 220.681 1.454 10 0 BDAERN C[C@@H](CO)CNc1cnc(Br)cn1 ZINC000307332911 352049568 /nfs/dbraw/zinc/04/95/68/352049568.db2.gz LERHPNCKFGCRRR-ZCFIWIBFSA-N 0 0 246.108 1.279 10 0 BDAERN C[C@H]1CSC[C@H]1Nc1ncc(N)s1 ZINC000307338617 352054890 /nfs/dbraw/zinc/05/48/90/352054890.db2.gz HIMNOHYYIBKOPZ-NTSWFWBYSA-N 0 0 215.347 1.889 10 0 BDAERN Cn1cc([C@H]2CCN(Cc3csnn3)C2)cn1 ZINC000128519022 180673733 /nfs/dbraw/zinc/67/37/33/180673733.db2.gz HSYYOKTVHCCLJX-VIFPVBQESA-N 0 0 249.343 1.261 10 0 BDAERN NC(=O)Oc1c(N)cc(Cl)cc1F ZINC000307321436 352015299 /nfs/dbraw/zinc/01/52/99/352015299.db2.gz QNQORZXRPQCPLC-UHFFFAOYSA-N 0 0 204.588 1.519 10 0 BDAERN COc1ccc([C@@H](C(=O)[O-])[NH+]2CCCC2)cc1 ZINC000016916490 187588322 /nfs/dbraw/zinc/58/83/22/187588322.db2.gz CTSTYOJOHCESAV-LBPRGKRZSA-N 0 0 235.283 1.917 10 0 BDAERN Cc1nnsc1[C@H](N)c1cnsc1 ZINC000404746662 352024601 /nfs/dbraw/zinc/02/46/01/352024601.db2.gz AFTLPPQAUYFMKH-ZCFIWIBFSA-N 0 0 212.303 1.351 10 0 BDAERN Cc1nc(CNCc2ccnc(C)n2)oc1C ZINC000038038012 187598884 /nfs/dbraw/zinc/59/88/84/187598884.db2.gz SJWDBKGLFQVZJG-UHFFFAOYSA-N 0 0 232.287 1.680 10 0 BDAERN Cc1n[nH]c(C)c1C(=O)NC[C@@H]1CCCOC1 ZINC000038046530 187599376 /nfs/dbraw/zinc/59/93/76/187599376.db2.gz OYQCLEHPCFSJIH-JTQLQIEISA-N 0 0 237.303 1.183 10 0 BDAERN COc1cc(N)ccc1NC(=O)[C@H](C)SC ZINC000038063526 187599857 /nfs/dbraw/zinc/59/98/57/187599857.db2.gz IMHDMAAQJJFODU-ZETCQYMHSA-N 0 0 240.328 1.967 10 0 BDAERN COc1ccc(N)cc1C(=O)NCC(C)C ZINC000040292283 187601149 /nfs/dbraw/zinc/60/11/49/187601149.db2.gz IUIHJDYQTJIQPY-UHFFFAOYSA-N 0 0 222.288 1.663 10 0 BDAERN CC[S@@](=O)Nc1ccc(F)c(N)c1 ZINC000307339626 352081218 /nfs/dbraw/zinc/08/12/18/352081218.db2.gz SBVVONZZDJMCRK-CYBMUJFWSA-N 0 0 202.254 1.503 10 0 BDAERN COc1cc(N)ccc1NC(=O)[C@H]1C[C@@H]1C ZINC000021965179 187592214 /nfs/dbraw/zinc/59/22/14/187592214.db2.gz MENUGXHYAOPUPD-CBAPKCEASA-N 0 0 220.272 1.872 10 0 BDAERN CC(C)(C)[C@@]1(O)c2ccccc2C2=NCCN21 ZINC000027410050 187592670 /nfs/dbraw/zinc/59/26/70/187592670.db2.gz XILQDNRKFCPKAT-AWEZNQCLSA-N 0 0 230.311 1.954 10 0 BDAERN O=c1[nH]nc2c(Cl)nc3ccccc3n12 ZINC000073737852 187597753 /nfs/dbraw/zinc/59/77/53/187597753.db2.gz NNBSVMPMONMNCL-UHFFFAOYSA-N 0 0 220.619 1.224 10 0 BDAERN COc1ccc(Cn2cnc(N)n2)cc1F ZINC000037730196 187598138 /nfs/dbraw/zinc/59/81/38/187598138.db2.gz MVDUYVFMIVWSMB-UHFFFAOYSA-N 0 0 222.223 1.056 10 0 BDAERN COCCn1cnnc1CNc1ccc(C)cc1 ZINC000054525947 187611085 /nfs/dbraw/zinc/61/10/85/187611085.db2.gz WTRGJSPFXDFTKG-UHFFFAOYSA-N 0 0 246.314 1.845 10 0 BDAERN 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C[C@@H]1C[C@H](O)CC[N@@H+]1CCO[C@@H]1CCCCO1 ZINC000639939465 357946503 /nfs/dbraw/zinc/94/65/03/357946503.db2.gz FDLFENGEICEORN-JHJVBQTASA-N 0 0 243.347 1.375 10 0 BDAERN CSCCCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000610484032 357952246 /nfs/dbraw/zinc/95/22/46/357952246.db2.gz SUXKZRQJTQLPEI-ZJUUUORDSA-N 0 0 231.361 1.549 10 0 BDAERN CC(C)CCOCC[N@@H+]1CC[C@@H](O)C[C@H]1C ZINC000639941051 357957362 /nfs/dbraw/zinc/95/73/62/357957362.db2.gz GRKDLIMIWWCEBW-CHWSQXEVSA-N 0 0 229.364 1.894 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1Cc1nnsc1Cl ZINC000639941159 357957683 /nfs/dbraw/zinc/95/76/83/357957683.db2.gz UQNZHGMKKWLTHZ-RNFRBKRXSA-N 0 0 247.751 1.537 10 0 BDAERN Cc1n[nH]c(=O)c(C(=O)N[C@H](C)C2CC2)c1C ZINC000075513813 325298303 /nfs/dbraw/zinc/29/83/03/325298303.db2.gz YHKPQECMQCNPAH-MRVPVSSYSA-N 0 0 235.287 1.327 10 0 BDAERN C[C@H](CO)Nc1ccc(Br)cc1N ZINC000035600418 358002654 /nfs/dbraw/zinc/00/26/54/358002654.db2.gz JFNUURZHIIMQCT-ZCFIWIBFSA-N 0 0 245.120 1.824 10 0 BDAERN CC(C)C(=O)CNS(=O)(=O)CCC(C)(C)C ZINC000133640371 325306013 /nfs/dbraw/zinc/30/60/13/325306013.db2.gz JQTBFJHGFZJGFZ-UHFFFAOYSA-N 0 0 249.376 1.567 10 0 BDAERN COC[C@@H](C)CNC(=O)N1CCS[C@@H](C)C1 ZINC000170888309 134254666 /nfs/dbraw/zinc/25/46/66/134254666.db2.gz WDVPIKHVUGGUPY-UWVGGRQHSA-N 0 0 246.376 1.416 10 0 BDAERN CCC(=O)CCCN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000232870467 491122913 /nfs/dbraw/zinc/12/29/13/491122913.db2.gz LLPUSIHHUOSAKD-GFCCVEGCSA-N 0 0 224.348 1.526 10 0 BDAERN CCOC(=O)CN1CCc2ccc(N)cc2C1 ZINC000039170697 358219643 /nfs/dbraw/zinc/21/96/43/358219643.db2.gz ARJUTMKECPODHE-UHFFFAOYSA-N 0 0 234.299 1.190 10 0 BDAERN COC(=O)CC[S@](=O)c1ccccc1 ZINC000040955084 358248772 /nfs/dbraw/zinc/24/87/72/358248772.db2.gz OZIOQDXDBHCUJP-CQSZACIVSA-N 0 0 212.270 1.357 10 0 BDAERN CC[C@@H](O)CC(=O)Cc1cccc2n[nH]nc21 ZINC000584612893 358276869 /nfs/dbraw/zinc/27/68/69/358276869.db2.gz WBTUEBMNIIUXNK-SECBINFHSA-N 0 0 233.271 1.231 10 0 BDAERN Cc1nc2cc3c(cc2[nH]c1=O)OC(F)(F)O3 ZINC000584614836 358279248 /nfs/dbraw/zinc/27/92/48/358279248.db2.gz LGACJWMLBRLZLZ-UHFFFAOYSA-N 0 0 240.165 1.553 10 0 BDAERN Cc1c(C)c(C(=O)C=O)c(C)c(C)c1C(=O)C=O ZINC000584615086 358279318 /nfs/dbraw/zinc/27/93/18/358279318.db2.gz YLTRQDCNOFSCQU-UHFFFAOYSA-N 0 0 246.262 1.683 10 0 BDAERN O=Cc1ccc(OCCN2CC(CF)C2)cc1 ZINC000584592351 358250202 /nfs/dbraw/zinc/25/02/02/358250202.db2.gz MPBVDDLYNNCSKS-UHFFFAOYSA-N 0 0 237.274 1.779 10 0 BDAERN CCOC(=O)C[C@H](O)Cc1ccccc1C ZINC000584594601 358252192 /nfs/dbraw/zinc/25/21/92/358252192.db2.gz KBQAXPVXPUGTSB-GFCCVEGCSA-N 0 0 222.284 1.852 10 0 BDAERN CCOC(=O)[C@@H](c1cccc(OC)c1)[C@H](C)O ZINC000584595307 358252642 /nfs/dbraw/zinc/25/26/42/358252642.db2.gz LBHCRXZCGLJWNH-JOYOIKCWSA-N 0 0 238.283 1.723 10 0 BDAERN CC[C@](C(=O)OC)(C(=O)N(C)C)c1ccccc1 ZINC000584595514 358253166 /nfs/dbraw/zinc/25/31/66/358253166.db2.gz CQMBFKGWSTYPSP-CQSZACIVSA-N 0 0 249.310 1.596 10 0 BDAERN COC(=O)NC[C@@H]([NH3+])c1cccc(Cl)c1 ZINC000584601130 358257749 /nfs/dbraw/zinc/25/77/49/358257749.db2.gz RTEUAKHHMDYAEZ-SECBINFHSA-N 0 0 228.679 1.696 10 0 BDAERN COP(=O)(OC)[C@](C)(O)c1ccco1 ZINC000584602349 358259946 /nfs/dbraw/zinc/25/99/46/358259946.db2.gz DNYKSADBTSNJPZ-QMMMGPOBSA-N 0 0 220.161 1.931 10 0 BDAERN CCOC(=O)[C@H]1CC(=O)c2cccn2C1 ZINC000584603132 358261332 /nfs/dbraw/zinc/26/13/32/358261332.db2.gz WNRDGAANTKPCPY-QMMMGPOBSA-N 0 0 207.229 1.254 10 0 BDAERN CCOC(=O)c1cccc2nc(C)[nH]c(=O)c21 ZINC000584602991 358261500 /nfs/dbraw/zinc/26/15/00/358261500.db2.gz FOBZTQWDASXTPQ-UHFFFAOYSA-N 0 0 232.239 1.821 10 0 BDAERN CC(=O)c1ccc2nc(N3CC(O)C3)sc2c1 ZINC000584603739 358262622 /nfs/dbraw/zinc/26/26/22/358262622.db2.gz LMHPFHAUIRFYNQ-UHFFFAOYSA-N 0 0 248.307 1.680 10 0 BDAERN CC1(CCC(=O)N2CCC(=O)CC2)N=N1 ZINC000584615688 358280274 /nfs/dbraw/zinc/28/02/74/358280274.db2.gz GJFXDAYFIQLNJR-UHFFFAOYSA-N 0 0 209.249 1.140 10 0 BDAERN CCOCC[C@@H]1CC(C(=O)OCC)=NO1 ZINC000584604433 358262918 /nfs/dbraw/zinc/26/29/18/358262918.db2.gz DMDMOVFPNYWFNK-MRVPVSSYSA-N 0 0 215.249 1.121 10 0 BDAERN CCOC(=O)[C@@H]1CC(c2ccccn2)=NO1 ZINC000584604596 358263767 /nfs/dbraw/zinc/26/37/67/358263767.db2.gz ZMDVAVUUOCENQC-JTQLQIEISA-N 0 0 220.228 1.138 10 0 BDAERN COC(=O)Cc1c(C)ccc2nccn21 ZINC000584605614 358264414 /nfs/dbraw/zinc/26/44/14/358264414.db2.gz ZKMQXQFNAHBCNO-UHFFFAOYSA-N 0 0 204.229 1.358 10 0 BDAERN CC[C@H]1NC(=O)C(c2ccccc2)=C1O ZINC000584615919 358280424 /nfs/dbraw/zinc/28/04/24/358280424.db2.gz VPPQQBMFDBFWMN-SECBINFHSA-N 0 0 203.241 1.864 10 0 BDAERN CC[C@@](C)(CC(=O)OC)N[S@@](=O)C(C)(C)C ZINC000584606659 358265747 /nfs/dbraw/zinc/26/57/47/358265747.db2.gz KWBQWEPNWACNQZ-ZBEGNZNMSA-N 0 0 249.376 1.770 10 0 BDAERN COC(=O)c1ccc(OC(=O)N(C)C)c(O)c1 ZINC000584606509 358266003 /nfs/dbraw/zinc/26/60/03/358266003.db2.gz BEVPJZIRKKUGJH-UHFFFAOYSA-N 0 0 239.227 1.239 10 0 BDAERN COC(=O)c1cc(=O)[nH]c2cc(N)ccc21 ZINC000584606934 358266403 /nfs/dbraw/zinc/26/64/03/358266403.db2.gz BIMYONODTNQPTQ-UHFFFAOYSA-N 0 0 218.212 1.309 10 0 BDAERN CC(C)(C)SC(=O)[C@@H]1C(=O)OC1(C)C ZINC000584607596 358267744 /nfs/dbraw/zinc/26/77/44/358267744.db2.gz RPSYKUJRAYEZSE-LURJTMIESA-N 0 0 216.302 1.996 10 0 BDAERN CCOC(=O)C(=O)/C=C/c1ccc(OC)cc1 ZINC000041262294 358267964 /nfs/dbraw/zinc/26/79/64/358267964.db2.gz HBYTXDNOXLIKOK-RMKNXTFCSA-N 0 0 234.251 1.841 10 0 BDAERN CCOC(=O)C[C@H]1Oc2ccccc2C(=O)O1 ZINC000584609199 358270406 /nfs/dbraw/zinc/27/04/06/358270406.db2.gz SXTYCPXVABVLGF-NSHDSACASA-N 0 0 236.223 1.515 10 0 BDAERN CCOC(=O)C[C@@H]1Oc2ccccc2C(=O)O1 ZINC000584609198 358270464 /nfs/dbraw/zinc/27/04/64/358270464.db2.gz SXTYCPXVABVLGF-LLVKDONJSA-N 0 0 236.223 1.515 10 0 BDAERN COC(=O)/C=C/c1cc(F)ccc1NC(C)=O ZINC000584610038 358272595 /nfs/dbraw/zinc/27/25/95/358272595.db2.gz DFSLRGWYWOZAON-ZZXKWVIFSA-N 0 0 237.230 1.970 10 0 BDAERN CCC[S@@](=O)c1ccccc1C(=O)OC ZINC000584610456 358272989 /nfs/dbraw/zinc/27/29/89/358272989.db2.gz QBAGCJWVMUNMPP-OAHLLOKOSA-N 0 0 226.297 1.991 10 0 BDAERN Cc1ccccc1[C@H](O)C(=O)OC(C)C ZINC000584610857 358274703 /nfs/dbraw/zinc/27/47/03/358274703.db2.gz NUNHYQNUCVMJFD-NSHDSACASA-N 0 0 208.257 1.980 10 0 BDAERN NC(=O)CN1COc2ccc3ccccc3c2C1 ZINC000584619317 358285750 /nfs/dbraw/zinc/28/57/50/358285750.db2.gz VNIOTICMBXUCMD-UHFFFAOYSA-N 0 0 242.278 1.477 10 0 BDAERN COc1ncc2c(Br)[nH]nc2n1 ZINC000584619863 358286018 /nfs/dbraw/zinc/28/60/18/358286018.db2.gz QXMAEHZVPOPYNN-UHFFFAOYSA-N 0 0 229.037 1.124 10 0 BDAERN Cn1nc(Br)cc1C(C)(C)O ZINC000584619941 358286968 /nfs/dbraw/zinc/28/69/68/358286968.db2.gz WEMUFBBGZSISBW-UHFFFAOYSA-N 0 0 219.082 1.410 10 0 BDAERN COc1ccc(-c2cc(C)n(CO)n2)cc1 ZINC000584620248 358287077 /nfs/dbraw/zinc/28/70/77/358287077.db2.gz VYIDOHKMSFHATE-UHFFFAOYSA-N 0 0 218.256 1.817 10 0 BDAERN CS(=O)(=O)Cc1cccc2c(N)cccc12 ZINC000584620419 358287504 /nfs/dbraw/zinc/28/75/04/358287504.db2.gz CRTHDKDEKXDAMB-UHFFFAOYSA-N 0 0 235.308 1.967 10 0 BDAERN O=C1C[C@@H](C2COC2)c2ccccc2N1 ZINC000584622032 358290109 /nfs/dbraw/zinc/29/01/09/358290109.db2.gz LQLYHKRTNQQLHS-JTQLQIEISA-N 0 0 203.241 1.759 10 0 BDAERN c1cn(Cc2cccc(-n3ccnc3)n2)cn1 ZINC000584621891 358290191 /nfs/dbraw/zinc/29/01/91/358290191.db2.gz USZMELVPWJEVEH-UHFFFAOYSA-N 0 0 225.255 1.512 10 0 BDAERN Nc1cc(F)c(N2CCNC2=O)c(F)c1 ZINC000584625077 358293878 /nfs/dbraw/zinc/29/38/78/358293878.db2.gz FUVBQZFLRZEZCM-UHFFFAOYSA-N 0 0 213.187 1.077 10 0 BDAERN O=C1CCN2CCc3cc4c(cc3[C@@H]2C1)OCO4 ZINC000584625321 358294451 /nfs/dbraw/zinc/29/44/51/358294451.db2.gz KCSBGSDPSVFYAF-LBPRGKRZSA-N 0 0 245.278 1.677 10 0 BDAERN CCCCN1C(Cl)=CN(C)[C@H]1CO ZINC000584625587 358294801 /nfs/dbraw/zinc/29/48/01/358294801.db2.gz UANNZZAPJOGMFE-SECBINFHSA-N 0 0 204.701 1.390 10 0 BDAERN CCc1ccccc1NN[C@H]1CCCNC1=O ZINC000584627568 358297285 /nfs/dbraw/zinc/29/72/85/358297285.db2.gz XPSFYRUFMQPLMZ-LBPRGKRZSA-N 0 0 233.315 1.444 10 0 BDAERN CCc1ccccc1NN[C@@H]1CCCNC1=O ZINC000584627567 358297494 /nfs/dbraw/zinc/29/74/94/358297494.db2.gz XPSFYRUFMQPLMZ-GFCCVEGCSA-N 0 0 233.315 1.444 10 0 BDAERN O=C1C[C@@](O)(c2ccccc2)[C@H]2CCCCN12 ZINC000584630482 358300114 /nfs/dbraw/zinc/30/01/14/358300114.db2.gz FUMDKCRJZJTNIW-TZMCWYRMSA-N 0 0 231.295 1.659 10 0 BDAERN O=C1C[C@](O)(c2ccccc2)[C@@H]2CCCCN12 ZINC000584630480 358300127 /nfs/dbraw/zinc/30/01/27/358300127.db2.gz FUMDKCRJZJTNIW-JSGCOSHPSA-N 0 0 231.295 1.659 10 0 BDAERN Cc1c(CCC(C)C)cnc2nc(N)nc(N)c12 ZINC000584648533 358303480 /nfs/dbraw/zinc/30/34/80/358303480.db2.gz MXBOSNUJMJWYHM-UHFFFAOYSA-N 0 0 245.330 1.747 10 0 BDAERN COC(C)(C)C(=O)CC(=O)OC(C)(C)C ZINC000584648621 358303511 /nfs/dbraw/zinc/30/35/11/358303511.db2.gz MPIXCWPJAGPWKD-UHFFFAOYSA-N 0 0 216.277 1.712 10 0 BDAERN O=C1NC(=O)[C@]2(CCc3cccc(Cl)c32)N1 ZINC000584649093 358304023 /nfs/dbraw/zinc/30/40/23/358304023.db2.gz VPUMRWQODAKBSK-LLVKDONJSA-N 0 0 236.658 1.321 10 0 BDAERN NC(=O)[C@@H](c1ccccc1)[C@@H]1N=CCS1 ZINC000584650846 358305611 /nfs/dbraw/zinc/30/56/11/358305611.db2.gz BMOVKECXCOSJCG-MWLCHTKSSA-N 0 0 220.297 1.399 10 0 BDAERN CCOC(=O)/C(C)=C(\C)OC(=O)N(C)C ZINC000584631962 358314080 /nfs/dbraw/zinc/31/40/80/358314080.db2.gz BYRDKFIMVAVAJB-BQYQJAHWSA-N 0 0 215.249 1.542 10 0 BDAERN CC[C@H](C)n1cnc2ccncc2c1=O ZINC000584657284 358309308 /nfs/dbraw/zinc/30/93/08/358309308.db2.gz PCBAWBOFGQLCAA-QMMMGPOBSA-N 0 0 203.245 1.763 10 0 BDAERN COC(=O)[C@@H]1N=CO[C@]1(C)c1ccccc1 ZINC000584657329 358309358 /nfs/dbraw/zinc/30/93/58/358309358.db2.gz YXYRHTUQQGAGNE-CMPLNLGQSA-N 0 0 219.240 1.502 10 0 BDAERN CCNC(=O)O[C@@H]1C=C[C@H](C)C[C@@H]1C(=O)OC ZINC000584657635 358309440 /nfs/dbraw/zinc/30/94/40/358309440.db2.gz ABDPOTHQYOTNEX-LPEHRKFASA-N 0 0 241.287 1.486 10 0 BDAERN COCOc1cccc(C(=O)N(C)C)c1 ZINC000584657705 358309576 /nfs/dbraw/zinc/30/95/76/358309576.db2.gz GMNFYVAGHVKVCO-UHFFFAOYSA-N 0 0 209.245 1.371 10 0 BDAERN CCC[C@@H]1CC(=O)[C@](C)(O)[C@H]1C(=O)OCC ZINC000584658904 358310689 /nfs/dbraw/zinc/31/06/89/358310689.db2.gz OLWDVSRDRAKTDS-UISBYWKRSA-N 0 0 228.288 1.306 10 0 BDAERN COC(=O)/C=C/c1cccnc1/C=C/C(=O)OC ZINC000584662334 358312686 /nfs/dbraw/zinc/31/26/86/358312686.db2.gz VAFILQOKGGYXOQ-KQQUZDAGSA-N 0 0 247.250 1.454 10 0 BDAERN C[Si](C)(C)CCOCn1cc(CO)nn1 ZINC000584617377 358282229 /nfs/dbraw/zinc/28/22/29/358282229.db2.gz XIYQLLZXDICXNL-UHFFFAOYSA-N 0 0 229.356 1.083 10 0 BDAERN Cn1nc(C(N)=[NH2+])c2c1cccc2Cl ZINC000584617924 358283533 /nfs/dbraw/zinc/28/35/33/358283533.db2.gz SNRQXVSNLSMDLM-UHFFFAOYSA-N 0 0 208.652 1.511 10 0 BDAERN COC(=O)[C@](C)(Cl)C(=O)OC(C)(C)C ZINC000584643958 358329475 /nfs/dbraw/zinc/32/94/75/358329475.db2.gz ULSKJGUREKTVPI-VIFPVBQESA-N 0 0 222.668 1.499 10 0 BDAERN C[C@@H](c1ccccc1)[C@H]1C[C@@H](CO)NC1=O ZINC000584644645 358329942 /nfs/dbraw/zinc/32/99/42/358329942.db2.gz NTLRMFYZHLNEPY-ZMLRMANQSA-N 0 0 219.284 1.287 10 0 BDAERN COC(=N)c1cc(C(=N)OC)cc(C(=N)OC)c1 ZINC000584645579 358330820 /nfs/dbraw/zinc/33/08/20/358330820.db2.gz FTAVBBXQWYBXLO-UHFFFAOYSA-N 0 0 249.270 1.602 10 0 BDAERN O=C1OC[C@H](C2CC2)N1c1ccnc(F)n1 ZINC000584646123 358331187 /nfs/dbraw/zinc/33/11/87/358331187.db2.gz NISWQOYFYQPZRA-SSDOTTSWSA-N 0 0 223.207 1.351 10 0 BDAERN CC[C@@H]1C(=O)NC(=O)[C@@]12CCc1ccccc12 ZINC000584646977 358331482 /nfs/dbraw/zinc/33/14/82/358331482.db2.gz JQDWNFCCWFMSMC-YGRLFVJLSA-N 0 0 229.279 1.553 10 0 BDAERN CCOC(=O)c1ncn(CCOC)c1CC ZINC000584647329 358331923 /nfs/dbraw/zinc/33/19/23/358331923.db2.gz XEGOTSMRYCKZDY-UHFFFAOYSA-N 0 0 226.276 1.269 10 0 BDAERN O=C1N(Cc2ccccc2)C[C@H]2COCCN12 ZINC000584632501 358315583 /nfs/dbraw/zinc/31/55/83/358315583.db2.gz HCSRSAAECLNIHO-LBPRGKRZSA-N 0 0 232.283 1.323 10 0 BDAERN Cc1cc(C(=O)NC(C)(C)C)c(=O)[nH]c1C ZINC000584633091 358315992 /nfs/dbraw/zinc/31/59/92/358315992.db2.gz WEXJUSKNJFXGFJ-UHFFFAOYSA-N 0 0 222.288 1.932 10 0 BDAERN CNC(=O)c1cc(Cl)c(C)[nH]c1=O ZINC000584633171 358316143 /nfs/dbraw/zinc/31/61/43/358316143.db2.gz YORUMFJPCIFLKY-UHFFFAOYSA-N 0 0 200.625 1.109 10 0 BDAERN CCc1[nH]c(=O)c(C(=O)NC(C)C)cc1C ZINC000584632945 358316347 /nfs/dbraw/zinc/31/63/47/358316347.db2.gz SHMSTALBXFGBOY-UHFFFAOYSA-N 0 0 222.288 1.796 10 0 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CCOC(=O)[C@@](C)(OC)c1nc(C)cs1 ZINC000114278120 370551270 /nfs/dbraw/zinc/55/12/70/370551270.db2.gz LLSWTKJNERKVDJ-JTQLQIEISA-N 0 0 229.301 1.876 10 0 BDAERN Cc1nc(-c2nccs2)nc(N)c1F ZINC000161619690 370608891 /nfs/dbraw/zinc/60/88/91/370608891.db2.gz SZYVGLUPPRWWGO-UHFFFAOYSA-N 0 0 210.237 1.630 10 0 BDAERN O=[N+]([O-])c1ccc(N[C@@H]2C[C@H]2CO)c(F)c1 ZINC000378665039 371009326 /nfs/dbraw/zinc/00/93/26/371009326.db2.gz FOOKSZSSKWQIIB-QUBYGPBYSA-N 0 0 226.207 1.527 10 0 BDAERN [NH3+][C@@H](CCC(=O)[O-])c1cnc2cc[nH]c2c1 ZINC000089221512 181543282 /nfs/dbraw/zinc/54/32/82/181543282.db2.gz CXYZTVAVFRPKLM-QMMMGPOBSA-N 0 0 219.244 1.428 10 0 BDAERN Cc1ccnc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000389873424 371179369 /nfs/dbraw/zinc/17/93/69/371179369.db2.gz KKPZLCNYVAXJNS-UWVGGRQHSA-N 0 0 207.277 1.500 10 0 BDAERN N#Cc1cc(N[C@@H]2CCCC[C@@H]2O)ncn1 ZINC000390510164 371211028 /nfs/dbraw/zinc/21/10/28/371211028.db2.gz YWFRKDIGQQBYLD-ZJUUUORDSA-N 0 0 218.260 1.064 10 0 BDAERN [NH3+][C@@H](Cc1ccc2ncccc2c1)C(=O)[O-] ZINC000020248408 181554880 /nfs/dbraw/zinc/55/48/80/181554880.db2.gz GVUXWMQJDJQMLK-JTQLQIEISA-N 0 0 216.240 1.189 10 0 BDAERN COC(=O)c1cc(C)nc(N[C@H]2C[C@@H]2C)n1 ZINC000390582265 371217288 /nfs/dbraw/zinc/21/72/88/371217288.db2.gz XEFXMDMZYVPFRM-XPUUQOCRSA-N 0 0 221.260 1.392 10 0 BDAERN C[C@@H](COCc1ccccc1)Nc1cccnn1 ZINC000390631234 371222563 /nfs/dbraw/zinc/22/25/63/371222563.db2.gz ASJBWTBCTPGQFV-LBPRGKRZSA-N 0 0 243.310 1.916 10 0 BDAERN Cc1cc(F)ccc1CSC[C@@H](O)CO ZINC000164152643 326410555 /nfs/dbraw/zinc/41/05/55/326410555.db2.gz YFJIITPILVCELT-NSHDSACASA-N 0 0 230.304 1.721 10 0 BDAERN [NH3+][C@H](CSCc1cccc(Cl)c1)C(=O)[O-] ZINC000019505515 181624160 /nfs/dbraw/zinc/62/41/60/181624160.db2.gz MTQLHGDSRFYJLL-SECBINFHSA-N 0 0 245.731 1.985 10 0 BDAERN Nc1c[nH]c2ccc(Br)cc2c1=O ZINC000036813318 181673884 /nfs/dbraw/zinc/67/38/84/181673884.db2.gz QIAPXLRCEKYPBD-UHFFFAOYSA-N 0 0 239.072 1.873 10 0 BDAERN Nc1cc(F)cc(N[C@@H]2CCS(=O)(=O)C2)c1 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LGYFQWJYACBRMG-VIFPVBQESA-N 0 0 226.707 1.883 10 0 BDAERN Nc1ccc(F)cc1OC[C@H]1CCOC1 ZINC000041045910 181713623 /nfs/dbraw/zinc/71/36/23/181713623.db2.gz OHSCUVNLGYHNPN-QMMMGPOBSA-N 0 0 211.236 1.823 10 0 BDAERN Nc1ccc(S[C@@H]2CCC[C@@H]2O)cn1 ZINC000037690573 181725570 /nfs/dbraw/zinc/72/55/70/181725570.db2.gz MSSQNEBEIYHMDF-DTWKUNHWSA-N 0 0 210.302 1.669 10 0 BDAERN Nc1ccsc1C(=O)NC[C@@H]1CCCOC1 ZINC000040336849 181766982 /nfs/dbraw/zinc/76/69/82/181766982.db2.gz XKYUBBVBDKDKRP-QMMMGPOBSA-N 0 0 240.328 1.487 10 0 BDAERN Nc1cnc(Br)cc1OC1CC1 ZINC000095737346 181767864 /nfs/dbraw/zinc/76/78/64/181767864.db2.gz HAMBUDJKQFCHHK-UHFFFAOYSA-N 0 0 229.077 1.968 10 0 BDAERN Nc1cccc2c1C(=O)N(c1cnoc1)C2=O ZINC000061685440 181748419 /nfs/dbraw/zinc/74/84/19/181748419.db2.gz MCGRAUXGKVFKCQ-UHFFFAOYSA-N 0 0 229.195 1.057 10 0 BDAERN Nc1cnccc1[S@](=O)C[C@H]1CCCCO1 ZINC000050477991 181771030 /nfs/dbraw/zinc/77/10/30/181771030.db2.gz DOZJJEPDCYOUEF-ABKXIKBNSA-N 0 0 240.328 1.341 10 0 BDAERN O=Cc1cnc(Sc2ccccn2)nc1 ZINC000126765626 371549104 /nfs/dbraw/zinc/54/91/04/371549104.db2.gz AIEPKEMKZMOTAA-UHFFFAOYSA-N 0 0 217.253 1.835 10 0 BDAERN C[C@]1(O)CCCN(c2ccnc(F)c2)C1 ZINC000157468401 371552821 /nfs/dbraw/zinc/55/28/21/371552821.db2.gz FFFRMSQSKUVZCS-NSHDSACASA-N 0 0 210.252 1.572 10 0 BDAERN Nc1cc(Br)nc(-n2ccnc2)n1 ZINC000161742080 371560691 /nfs/dbraw/zinc/56/06/91/371560691.db2.gz DWAMMQUPAYFLPR-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN COc1cc(CC(C)=O)ccc1OC(C)=O ZINC000002518674 371567020 /nfs/dbraw/zinc/56/70/20/371567020.db2.gz RFLFNFRGSJAATJ-UHFFFAOYSA-N 0 0 222.240 1.752 10 0 BDAERN Nc1nc(C(=O)N2CCCCCC2)cs1 ZINC000055176959 181778200 /nfs/dbraw/zinc/77/82/00/181778200.db2.gz SVJDHOPYYCLBCS-UHFFFAOYSA-N 0 0 225.317 1.742 10 0 BDAERN Nc1nc(COC2CCOCC2)cs1 ZINC000040993153 181781814 /nfs/dbraw/zinc/78/18/14/181781814.db2.gz RYZASRSBNDVAMZ-UHFFFAOYSA-N 0 0 214.290 1.421 10 0 BDAERN CC(=O)c1ccc(N2CCC[C@@H]2CO)o1 ZINC000131546909 371619772 /nfs/dbraw/zinc/61/97/72/371619772.db2.gz QFFMXONVKIRYMD-SECBINFHSA-N 0 0 209.245 1.443 10 0 BDAERN COc1cc(N)cc(O)c1Br ZINC000215961966 371667644 /nfs/dbraw/zinc/66/76/44/371667644.db2.gz ZBYPLWNEZYTALZ-UHFFFAOYSA-N 0 0 218.050 1.746 10 0 BDAERN C[C@H](c1ccco1)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000226443951 371669739 /nfs/dbraw/zinc/66/97/39/371669739.db2.gz LQWJZKOIFBULQD-RKDXNWHRSA-N 0 0 209.245 1.747 10 0 BDAERN C[C@H](Nc1cc(F)cc(Cl)c1)C(N)=O ZINC000230008459 371632496 /nfs/dbraw/zinc/63/24/96/371632496.db2.gz MAYHSJLINSIMAM-YFKPBYRVSA-N 0 0 216.643 1.765 10 0 BDAERN Nc1nc2c(NCc3ccccc3)cccn2n1 ZINC000082729673 181790183 /nfs/dbraw/zinc/79/01/83/181790183.db2.gz DXDLRXPKQBPPBO-UHFFFAOYSA-N 0 0 239.282 1.924 10 0 BDAERN Nc1nc(CSc2ccncc2N)cs1 ZINC000041050884 181782502 /nfs/dbraw/zinc/78/25/02/181782502.db2.gz TYZIVBMOUAMMAM-UHFFFAOYSA-N 0 0 238.341 1.995 10 0 BDAERN Nc1nc(Cl)nc(NCCc2ccccc2)n1 ZINC000082312319 181783613 /nfs/dbraw/zinc/78/36/13/181783613.db2.gz 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/nfs/dbraw/zinc/48/62/23/385486223.db2.gz NGMNYJZTMLBULF-QMMMGPOBSA-N 0 0 242.706 1.634 10 0 BDAERN COC[C@@H](C)C(=O)N(C)[C@@H](C)c1ccccn1 ZINC000171463309 385486853 /nfs/dbraw/zinc/48/68/53/385486853.db2.gz VGCCXZLWUAJVSW-MNOVXSKESA-N 0 0 236.315 1.884 10 0 BDAERN O=C([O-])C[C@@H]1CCC[N@@H+](C2CSC2)C1 ZINC000257792823 385495999 /nfs/dbraw/zinc/49/59/99/385495999.db2.gz UZZQHIMZEDGNTC-QMMMGPOBSA-N 0 0 215.318 1.289 10 0 BDAERN CC(C)[C@@H](C)NC(=O)NCC1(O)CCCC1 ZINC000303969324 385502180 /nfs/dbraw/zinc/50/21/80/385502180.db2.gz BQPOJBWXSJAHDP-SNVBAGLBSA-N 0 0 228.336 1.635 10 0 BDAERN CCCC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000171665112 385506066 /nfs/dbraw/zinc/50/60/66/385506066.db2.gz STTDWEDHUBDIQS-SNVBAGLBSA-N 0 0 222.292 1.242 10 0 BDAERN C[Si](C)(C)c1ccnc([Si](C)(C)C)n1 ZINC000196674950 385513353 /nfs/dbraw/zinc/51/33/53/385513353.db2.gz UHZRIASEBZXVSV-UHFFFAOYSA-N 0 0 224.456 1.567 10 0 BDAERN COCCCCCNC(=O)OC(C)C ZINC000234726468 259669192 /nfs/dbraw/zinc/66/91/92/259669192.db2.gz 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240.347 1.596 10 0 BDAERN C[C@H]1CC(C(=O)NCC(=O)C2CC2)C[C@H](C)O1 ZINC000408180813 385618778 /nfs/dbraw/zinc/61/87/78/385618778.db2.gz WGVLPSVFAOEOMY-IUCAKERBSA-N 0 0 239.315 1.285 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)NCC[C@@H]1CCO[C@H](C)C1 ZINC000408184677 385637182 /nfs/dbraw/zinc/63/71/82/385637182.db2.gz YWOUMGIVIOAGFI-KKOKHZNYSA-N 0 0 240.347 1.899 10 0 BDAERN Cc1cc(C)c(C(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)[nH]1 ZINC000408185329 385641154 /nfs/dbraw/zinc/64/11/54/385641154.db2.gz CFGXSESWCSATME-QJPTWQEYSA-N 0 0 248.326 1.474 10 0 BDAERN CCC1(NC(=O)[C@H]2CC(=O)N[C@@H](C)C2)CCC1 ZINC000408205508 385650510 /nfs/dbraw/zinc/65/05/10/385650510.db2.gz QJZANUOKHGIEQB-VHSXEESVSA-N 0 0 238.331 1.350 10 0 BDAERN CCOC(=O)Cc1c(OC)ccc(F)c1OC ZINC000260026194 385651537 /nfs/dbraw/zinc/65/15/37/385651537.db2.gz KBSNGZCWSDPKPW-UHFFFAOYSA-N 0 0 242.246 1.949 10 0 BDAERN Cn1ccc(NC2N=NC(=S)S2)n1 ZINC000037471979 385658338 /nfs/dbraw/zinc/65/83/38/385658338.db2.gz KIYSCSFOPODXRW-UHFFFAOYSA-N 0 0 213.291 1.304 10 0 BDAERN C[C@@H]1C[C@H]1NS(=O)(=O)c1cc(N)cs1 ZINC000052272523 385717087 /nfs/dbraw/zinc/71/70/87/385717087.db2.gz MFULCKZQLNDCIY-IYSWYEEDSA-N 0 0 232.330 1.017 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H]2C=C[C@@H](O)[C@@H]2C1 ZINC000253534032 385682031 /nfs/dbraw/zinc/68/20/31/385682031.db2.gz XRWISLYKXYAQOS-IVZWLZJFSA-N 0 0 225.288 1.400 10 0 BDAERN C[C@H](O)c1ccc(N2CCOCC2)c(N)c1 ZINC000253577040 385684844 /nfs/dbraw/zinc/68/48/44/385684844.db2.gz WOLYIDSQBKUDBH-VIFPVBQESA-N 0 0 222.288 1.159 10 0 BDAERN O=CN[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1 ZINC000211833456 385696758 /nfs/dbraw/zinc/69/67/58/385696758.db2.gz GEADEULQGVHGAR-CHWSQXEVSA-N 0 0 246.310 1.474 10 0 BDAERN C[C@@H]1C[NH2+]C[C@@H](C)N1c1ccc(C(=O)[O-])cc1 ZINC000211941015 385701526 /nfs/dbraw/zinc/70/15/26/385701526.db2.gz SQCXXFOCZGLAOS-NXEZZACHSA-N 0 0 234.299 1.571 10 0 BDAERN COC(=O)Cc1c(C)c(F)ccc1OC ZINC000260087934 385666700 /nfs/dbraw/zinc/66/67/00/385666700.db2.gz NXMAKGMIVJNSMZ-UHFFFAOYSA-N 0 0 212.220 1.858 10 0 BDAERN CCC[C@H](C)NC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000643225027 385768818 /nfs/dbraw/zinc/76/88/18/385768818.db2.gz XOUNLPSJDGPRNM-GARJFASQSA-N 0 0 228.336 1.730 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCNC(=O)CC1 ZINC000396707455 385781162 /nfs/dbraw/zinc/78/11/62/385781162.db2.gz LTTJGACJZQBXHT-MXWKQRLJSA-N 0 0 238.331 1.208 10 0 BDAERN CN1CC(Nc2cccc(Br)n2)C1 ZINC000306812376 385804926 /nfs/dbraw/zinc/80/49/26/385804926.db2.gz ZBTRWRSSRDJZHQ-UHFFFAOYSA-N 0 0 242.120 1.570 10 0 BDAERN COCc1cnc(NCc2cncn2C)s1 ZINC000336715991 385813853 /nfs/dbraw/zinc/81/38/53/385813853.db2.gz VUUMCYIMSJINJX-UHFFFAOYSA-N 0 0 238.316 1.057 10 0 BDAERN CSC[C@H](C)NC(=O)N[C@@H]1CCO[C@H]1C ZINC000129321725 385824596 /nfs/dbraw/zinc/82/45/96/385824596.db2.gz PRUUMHULRFSLOF-XHNCKOQMSA-N 0 0 232.349 1.215 10 0 BDAERN CC(C)c1nccnc1N[C@@H](C)c1ncn(C)n1 ZINC000413251585 385833686 /nfs/dbraw/zinc/83/36/86/385833686.db2.gz UURNNWPPQKBSHX-VIFPVBQESA-N 0 0 246.318 1.324 10 0 BDAERN CC(C)c1nccnc1N[C@H]1C[C@@H](O)C1(C)C 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208.261 1.545 10 0 BDAERN C[C@H](CF)Nc1cc(Cl)nc(Cl)n1 ZINC000575569714 412194923 /nfs/dbraw/zinc/19/49/23/412194923.db2.gz IOVBPHYGDJKRCY-SCSAIBSYSA-N 0 0 224.066 2.553 10 0 BDAERN CC[C@H](NC(=O)c1csc(N)n1)C(C)C ZINC000055188920 171512177 /nfs/dbraw/zinc/51/21/77/171512177.db2.gz SQQAZXJBCACWFN-ZETCQYMHSA-N 0 0 227.333 1.890 10 0 BDAERN FC(F)c1nnc(NC2CSC2)s1 ZINC000575450385 412211997 /nfs/dbraw/zinc/21/19/97/412211997.db2.gz PCXQNQSJZILJQM-UHFFFAOYSA-N 0 0 223.273 2.003 10 0 BDAERN CNc1ccc(C(=O)N2CC[C@@H](O)C[C@H]2C)cn1 ZINC000633870602 412307711 /nfs/dbraw/zinc/30/77/11/412307711.db2.gz KKCDBEUYENVGDI-MWLCHTKSSA-N 0 0 249.314 1.109 10 0 BDAERN CC[C@](C)(C[N@H+](C)[C@@H]1CCCN(C)C1)C(=O)[O-] ZINC000053248977 171692296 /nfs/dbraw/zinc/69/22/96/171692296.db2.gz PMBNGMBLAJIGII-DGCLKSJQSA-N 0 0 242.363 1.513 10 0 BDAERN Nc1cnc(NCc2ccsn2)s1 ZINC000575456299 412303188 /nfs/dbraw/zinc/30/31/88/412303188.db2.gz ILUMEOLBFNAHBH-UHFFFAOYSA-N 0 0 212.303 1.794 10 0 BDAERN CCc1cc2c(cc3c(=O)[nH]ncn23)s1 ZINC000004955306 171776239 /nfs/dbraw/zinc/77/62/39/171776239.db2.gz NSFKFYWBAUYLNR-UHFFFAOYSA-N 0 0 219.269 1.800 10 0 BDAERN CCc1ccc(C2CC(=O)NC(=O)C2)cc1 ZINC000057498244 171789617 /nfs/dbraw/zinc/78/96/17/171789617.db2.gz LZJDNCHLMYHKNZ-UHFFFAOYSA-N 0 0 217.268 1.769 10 0 BDAERN CCC[C@@H]([NH3+])C(=O)N(CC(=O)[O-])CC(C)(C)C ZINC000663280845 412408611 /nfs/dbraw/zinc/40/86/11/412408611.db2.gz AVDJBGRXIDMCHS-SECBINFHSA-N 0 0 244.335 1.073 10 0 BDAERN CCc1ccc(Cn2ccc(=O)[nH]c2=O)cc1 ZINC000033358780 171815644 /nfs/dbraw/zinc/81/56/44/171815644.db2.gz UGRDHYWXCBHQAT-UHFFFAOYSA-N 0 0 230.267 1.147 10 0 BDAERN CCc1cccc(O[C@@H](CC[NH3+])C(=O)[O-])c1 ZINC000077335322 171866935 /nfs/dbraw/zinc/86/69/35/171866935.db2.gz IRUPUNNVQMRNGA-NSHDSACASA-N 0 0 223.272 1.430 10 0 BDAERN CCc1nc(-c2cnn(C)c2)nc(NC)c1C ZINC000104165127 171940746 /nfs/dbraw/zinc/94/07/46/171940746.db2.gz MDOYFKIRMKWKBC-UHFFFAOYSA-N 0 0 231.303 1.790 10 0 BDAERN CCc1nc([C@@H](N)c2cccc(F)c2)no1 ZINC000036762789 172003917 /nfs/dbraw/zinc/00/39/17/172003917.db2.gz FLXQEYGLMIGITD-JTQLQIEISA-N 0 0 221.235 1.819 10 0 BDAERN CCc1nc([C@]2([NH3+])CCCSC2)no1 ZINC000061590809 172008464 /nfs/dbraw/zinc/00/84/64/172008464.db2.gz QRLAAFYWTSFLFF-VIFPVBQESA-N 0 0 213.306 1.313 10 0 BDAERN CCc1nc([C@]2([NH3+])CCCC[C@H]2C)no1 ZINC000036762742 172008503 /nfs/dbraw/zinc/00/85/03/172008503.db2.gz VAEBNELBWJQJSL-KCJUWKMLSA-N 0 0 209.293 1.996 10 0 BDAERN CCc1nc([C@]2([NH3+])CCC[C@H](C)C2)no1 ZINC000036762718 172008783 /nfs/dbraw/zinc/00/87/83/172008783.db2.gz RHUHOPIWZJJLSX-KWQFWETISA-N 0 0 209.293 1.996 10 0 BDAERN CCc1nc2n(n1)C[C@@H](NC(=O)C1(C)CC1)CC2 ZINC000123939277 172013410 /nfs/dbraw/zinc/01/34/10/172013410.db2.gz QSCSGAXEAXMJSB-VIFPVBQESA-N 0 0 248.330 1.072 10 0 BDAERN CCc1ncc(NC(=O)N[C@H]2C[C@@H]2C)cn1 ZINC000118964903 172022640 /nfs/dbraw/zinc/02/26/40/172022640.db2.gz ZILCYUXZPMROES-CBAPKCEASA-N 0 0 220.276 1.569 10 0 BDAERN CCc1nccn1[C@@H](C)C(=O)N[C@@H](C)CC ZINC000104298177 172029675 /nfs/dbraw/zinc/02/96/75/172029675.db2.gz LLIQESPIZAWATD-UWVGGRQHSA-N 0 0 223.320 1.921 10 0 BDAERN CCc1ncnc(NCCCc2cc[nH]n2)c1F ZINC000302750097 172031985 /nfs/dbraw/zinc/03/19/85/172031985.db2.gz GROMOADTDUIUMV-UHFFFAOYSA-N 0 0 249.293 1.946 10 0 BDAERN CCc1nnsc1C(=O)N[C@@H]1C[C@@H]1C ZINC000171062780 172071119 /nfs/dbraw/zinc/07/11/19/172071119.db2.gz SFOHMIRNMOJHGA-CAHLUQPWSA-N 0 0 211.290 1.239 10 0 BDAERN CCc1noc(C)c1C[N@@H+]1CC[C@H](CCO)C1 ZINC000336717111 172077047 /nfs/dbraw/zinc/07/70/47/172077047.db2.gz WCTDBNGRXQOBIH-LLVKDONJSA-N 0 0 238.331 1.750 10 0 BDAERN CCc1noc([C@H](C)NCCn2cc(C)cn2)n1 ZINC000105881872 172092196 /nfs/dbraw/zinc/09/21/96/172092196.db2.gz FCLLLGTYNNGHTG-JTQLQIEISA-N 0 0 249.318 1.488 10 0 BDAERN CCn1c2ccccc2n(CC)c1=NN ZINC000100258375 172132439 /nfs/dbraw/zinc/13/24/39/172132439.db2.gz MDHHETYVGMUKQP-UHFFFAOYSA-N 0 0 204.277 1.257 10 0 BDAERN CCn1cc(C(=O)N[C@H](C)[C@H]2CCCO2)cn1 ZINC000114233938 172157259 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IIGKEIPBKUUMRK-LBPRGKRZSA-N 0 0 205.257 1.724 10 0 BDAERN Oc1cccc(NC(=S)NCCF)c1 ZINC000757127197 582502424 /nfs/dbraw/zinc/50/24/24/582502424.db2.gz CGIZMPCOEDXIQB-UHFFFAOYSA-N 0 0 214.265 1.648 10 0 BDAERN NS(=O)(=O)c1c[nH]c2c1cccc2Cl ZINC000757127418 582502490 /nfs/dbraw/zinc/50/24/90/582502490.db2.gz KFABPJDSACDNRV-UHFFFAOYSA-N 0 0 230.676 1.469 10 0 BDAERN COC(=O)c1sc([C@H](O)[C@H](C)OC)nc1C ZINC000757130221 582505545 /nfs/dbraw/zinc/50/55/45/582505545.db2.gz OFEMLJKCBMTKIC-NKWVEPMBSA-N 0 0 245.300 1.306 10 0 BDAERN CCOC[C@H](O)c1nc(C)c(C)s1 ZINC000757131241 582505757 /nfs/dbraw/zinc/50/57/57/582505757.db2.gz RAPSKNYUSUPHNZ-QMMMGPOBSA-N 0 0 201.291 1.830 10 0 BDAERN CCOC[C@H](O)c1nc(CC)c(N)s1 ZINC000757133675 582509668 /nfs/dbraw/zinc/50/96/68/582509668.db2.gz WRPJWCXWDQYXOT-ZETCQYMHSA-N 0 0 216.306 1.358 10 0 BDAERN Cc1nc([C@H](O)[C@H]2C[C@H]2C)sc1C=O ZINC000757134670 582511876 /nfs/dbraw/zinc/51/18/76/582511876.db2.gz YSILRCDVMRMCKI-XZKCWBSRSA-N 0 0 211.286 1.953 10 0 BDAERN CC(C)C[C@@H]1NC(=S)N(CCF)C1=O ZINC000757134646 582512193 /nfs/dbraw/zinc/51/21/93/582512193.db2.gz YFSHMDYESUYLFM-ZETCQYMHSA-N 0 0 218.297 1.087 10 0 BDAERN CC(C)n1nnc(CO)c1-c1ccoc1 ZINC000757136811 582516086 /nfs/dbraw/zinc/51/60/86/582516086.db2.gz HDKCXTAYNQGWKQ-UHFFFAOYSA-N 0 0 207.233 1.611 10 0 BDAERN Cc1c(N)cnn1[C@H](C)C1CCOCC1 ZINC000757165228 582546968 /nfs/dbraw/zinc/54/69/68/582546968.db2.gz FNXGNSLWONMELA-MRVPVSSYSA-N 0 0 209.293 1.761 10 0 BDAERN Cc1nn(-c2ccc(O)cc2)c(C)c1N ZINC000757170877 582550732 /nfs/dbraw/zinc/55/07/32/582550732.db2.gz KLUSYCPPAOMNJM-UHFFFAOYSA-N 0 0 203.245 1.777 10 0 BDAERN Cc1cccc(-c2c(N)[nH]c(N(C)C)nc2=O)c1 ZINC000757178959 582553729 /nfs/dbraw/zinc/55/37/29/582553729.db2.gz XTRXMLKGQRQETQ-UHFFFAOYSA-N 0 0 244.298 1.806 10 0 BDAERN CN(C)c1nc(=O)c(-c2ccccc2F)c(N)[nH]1 ZINC000757178766 582553875 /nfs/dbraw/zinc/55/38/75/582553875.db2.gz MKBZLRSSOXHHLY-UHFFFAOYSA-N 0 0 248.261 1.637 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1sccc1F ZINC000757186491 582555492 /nfs/dbraw/zinc/55/54/92/582555492.db2.gz AFHYSIJLRPGERL-PHDIDXHHSA-N 0 0 215.249 1.275 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1c(F)cc(F)cc1F ZINC000757188514 582555817 /nfs/dbraw/zinc/55/58/17/582555817.db2.gz FTBNZZIKXQUWDO-RNFRBKRXSA-N 0 0 245.200 1.492 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cncc(Cl)c1 ZINC000757190241 582555874 /nfs/dbraw/zinc/55/58/74/582555874.db2.gz ITGQTNASJAZAGZ-RKDXNWHRSA-N 0 0 226.663 1.123 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@@H]1COc2ccccc21 ZINC000757188496 582556052 /nfs/dbraw/zinc/55/60/52/582556052.db2.gz FNLBORSMEYHKFG-GMTAPVOTSA-N 0 0 233.267 1.083 10 0 BDAERN CC[N@H+]1C[C@@H](c2ccccc2F)[C@H](C(=O)[O-])C1 ZINC000757193878 582557719 /nfs/dbraw/zinc/55/77/19/582557719.db2.gz WLEQJNOCHBXSFR-WDEREUQCSA-N 0 0 237.274 1.946 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccc(F)c1Cl ZINC000757195132 582557980 /nfs/dbraw/zinc/55/79/80/582557980.db2.gz ZVILWKJUSOKKNZ-HTQZYQBOSA-N 0 0 243.665 1.867 10 0 BDAERN Cc1nn(C(C)C)cc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757194178 582558221 /nfs/dbraw/zinc/55/82/21/582558221.db2.gz WKVZOCXANMKCLH-NXEZZACHSA-N 0 0 237.303 1.160 10 0 BDAERN CC(C)[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](c2ccccc2O)C1 ZINC000757194176 582558571 /nfs/dbraw/zinc/55/85/71/582558571.db2.gz YVICMEUUSWCFPL-VXGBXAGGSA-N 0 0 249.310 1.901 10 0 BDAERN NC[C@@H]1C[C@H](c2cccc(C(=O)[O-])c2)CC[NH2+]1 ZINC000757209774 582560140 /nfs/dbraw/zinc/56/01/40/582560140.db2.gz CMITYRBVEZXVIP-PWSUYJOCSA-N 0 0 234.299 1.179 10 0 BDAERN O=Cc1ccc([C@H]2CCC[NH2+][C@@H]2C(=O)[O-])s1 ZINC000757216902 582561771 /nfs/dbraw/zinc/56/17/71/582561771.db2.gz QQSJEEJUQWBPMW-SCZZXKLOSA-N 0 0 239.296 1.481 10 0 BDAERN O=Cc1ccc([C@@H]2CC[C@@H](C(=O)[O-])[NH2+]C2)s1 ZINC000757220297 582562806 /nfs/dbraw/zinc/56/28/06/582562806.db2.gz YCSQCKFRBATQCW-APPZFPTMSA-N 0 0 239.296 1.481 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](c2cccc3cc[nH]c32)C1 ZINC000757220289 582563626 /nfs/dbraw/zinc/56/36/26/582563626.db2.gz 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0 BDAERN Cc1nc2n(n1)[C@H]([C@H]1CCCO1)CCN2 ZINC000236035129 582637085 /nfs/dbraw/zinc/63/70/85/582637085.db2.gz PGHDGWUKFWPVOT-DTWKUNHWSA-N 0 0 208.265 1.122 10 0 BDAERN Cn1cc([C@@H]2CCNc3ccnn32)cn1 ZINC000236108421 582639024 /nfs/dbraw/zinc/63/90/24/582639024.db2.gz BSQIJLHOQGVFSN-VIFPVBQESA-N 0 0 203.249 1.022 10 0 BDAERN C[C@H](C(=O)N[C@H]1C[C@H]1C)C1CCOCC1 ZINC000129610836 582639814 /nfs/dbraw/zinc/63/98/14/582639814.db2.gz PDTWRZXKQLXMRC-YWVKMMECSA-N 0 0 211.305 1.574 10 0 BDAERN OCC[C@H]1CNc2nc(C(F)(F)F)cn2C1 ZINC000236499845 582656956 /nfs/dbraw/zinc/65/69/56/582656956.db2.gz VSCNFZCUTKQTJR-LURJTMIESA-N 0 0 235.209 1.326 10 0 BDAERN COC[C@H](C)C(=O)OCCCOC(C)C ZINC000113485635 588841802 /nfs/dbraw/zinc/84/18/02/588841802.db2.gz JBRISAFPDNQCBS-JTQLQIEISA-N 0 0 218.293 1.627 10 0 BDAERN CCc1nc(CN2CCC[C@H](C(C)=O)C2)no1 ZINC000104412785 582666570 /nfs/dbraw/zinc/66/65/70/582666570.db2.gz UTAIHXNKGHYNQX-JTQLQIEISA-N 0 0 237.303 1.433 10 0 BDAERN COC(C)(C)Cn1c(C)c(N)ccc1=O ZINC000379191310 582679115 /nfs/dbraw/zinc/67/91/15/582679115.db2.gz UIKFYQBVXLJFAJ-UHFFFAOYSA-N 0 0 210.277 1.164 10 0 BDAERN CCc1c(N)n(-c2ccccc2)nc1C(=O)OC ZINC000257976922 582687962 /nfs/dbraw/zinc/68/79/62/582687962.db2.gz NWCIMAGFLIWAEQ-UHFFFAOYSA-N 0 0 245.282 1.804 10 0 BDAERN CC(C)(C)[C@H](O)C[C@H]1CCCCNC1=O ZINC000308775456 582692803 /nfs/dbraw/zinc/69/28/03/582692803.db2.gz BMPAQMZAXSSJPZ-NXEZZACHSA-N 0 0 213.321 1.700 10 0 BDAERN COC(=O)c1nn(C2CC2)c(N)c1C1CC1 ZINC000258628903 582739130 /nfs/dbraw/zinc/73/91/30/582739130.db2.gz WDRZZBUDZYAWIJ-UHFFFAOYSA-N 0 0 221.260 1.464 10 0 BDAERN CCn1ccnc(N2CCC[C@@H](C(C)=O)C2)c1=O ZINC000104414490 582793716 /nfs/dbraw/zinc/79/37/16/582793716.db2.gz DPMWSJGAYRHNIS-LLVKDONJSA-N 0 0 249.314 1.069 10 0 BDAERN CC[C@@H]1Oc2cccc(C[NH3+])c2C[C@H]1C(=O)[O-] ZINC000725259089 582798126 /nfs/dbraw/zinc/79/81/26/582798126.db2.gz CMTWHOXNDRETBE-MNOVXSKESA-N 0 0 235.283 1.560 10 0 BDAERN [NH3+]C[C@](O)(CCC1CCCC1)CC(=O)[O-] ZINC000725259925 582804301 /nfs/dbraw/zinc/80/43/01/582804301.db2.gz KVWUMROSLNVRKS-NSHDSACASA-N 0 0 215.293 1.121 10 0 BDAERN CC(=O)[C@H]1CCCN(CC(=O)NCC(C)C)C1 ZINC000111690260 582818209 /nfs/dbraw/zinc/81/82/09/582818209.db2.gz TXWNCMXHPXXMHI-LBPRGKRZSA-N 0 0 240.347 1.060 10 0 BDAERN CCOCCCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000125171298 582855242 /nfs/dbraw/zinc/85/52/42/582855242.db2.gz UZZTWQNMZSOYGY-NXEZZACHSA-N 0 0 216.277 1.524 10 0 BDAERN CC[C@H](C)NC(=O)CN1CCC[C@H](C(C)=O)C1 ZINC000111690424 582861032 /nfs/dbraw/zinc/86/10/32/582861032.db2.gz LFDBYCQCHUGRCR-JQWIXIFHSA-N 0 0 240.347 1.202 10 0 BDAERN COCCC(=O)C(C)=C(O)C1CCCC1 ZINC000387533582 582867269 /nfs/dbraw/zinc/86/72/69/582867269.db2.gz KPAXVTOUOHDTCP-VIFPVBQESA-N 0 0 212.289 1.987 10 0 BDAERN CCOC(=O)c1n[nH]nc1-c1ccnc(C)c1 ZINC000260972687 582888518 /nfs/dbraw/zinc/88/85/18/582888518.db2.gz OILYIIIKZPPREO-UHFFFAOYSA-N 0 0 232.243 1.352 10 0 BDAERN Nc1cccn(CCCC(F)F)c1=O ZINC000701534382 582916992 /nfs/dbraw/zinc/91/69/92/582916992.db2.gz ZHKIQAIAKUYNQL-UHFFFAOYSA-N 0 0 202.204 1.476 10 0 BDAERN CCOCCC(O)=C(C)C(=O)C(F)(F)F ZINC000702916031 582930122 /nfs/dbraw/zinc/93/01/22/582930122.db2.gz XHGRONUJMGZADX-LURJTMIESA-N 0 0 226.194 1.750 10 0 BDAERN CC(F)(F)C(=O)C1=C(O)C2(CC2)CC1 ZINC000707056387 582961210 /nfs/dbraw/zinc/96/12/10/582961210.db2.gz IAAAGFPTDJUPEX-ZCFIWIBFSA-N 0 0 202.200 1.970 10 0 BDAERN CCOC(=O)c1noc([C@@H]2C[C@@H]2CC)n1 ZINC000395815949 583069351 /nfs/dbraw/zinc/06/93/51/583069351.db2.gz MPHXWCPBUQPBHI-NKWVEPMBSA-N 0 0 210.233 1.760 10 0 BDAERN Cn1ncc([C@@H]2NCCc3sccc32)n1 ZINC000397202013 583098191 /nfs/dbraw/zinc/09/81/91/583098191.db2.gz WKVXXKJXQOEVDB-SNVBAGLBSA-N 0 0 220.301 1.112 10 0 BDAERN C[C@@H]1C[C@@H](C)n2nc([C@@H]3CCOC3)nc2N1 ZINC000235408474 583209533 /nfs/dbraw/zinc/20/95/33/583209533.db2.gz FFFJQZDARPSIMN-IWSPIJDZSA-N 0 0 222.292 1.547 10 0 BDAERN Cc1ccccc1[C@@H]1CCNc2ncnn21 ZINC000235787721 583210291 /nfs/dbraw/zinc/21/02/91/583210291.db2.gz DNWOXHOTQLKMLI-NSHDSACASA-N 0 0 214.272 1.992 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249.101 1.768 10 0 BDAERN O=C1CC[C@@H](Nc2nc(Cl)cs2)CN1 ZINC000165037328 342871236 /nfs/dbraw/zinc/87/12/36/342871236.db2.gz AKPBXZKZIJRZBC-RXMQYKEDSA-N 0 0 231.708 1.487 10 0 BDAERN C[C@H]1OCC[C@H]1Nc1ccnc(Cl)n1 ZINC000134583774 342871244 /nfs/dbraw/zinc/87/12/44/342871244.db2.gz WKKUQPHMPUGBHH-RNFRBKRXSA-N 0 0 213.668 1.719 10 0 BDAERN N[C@H](c1cnsn1)c1ccncc1F ZINC000165125629 342876210 /nfs/dbraw/zinc/87/62/10/342876210.db2.gz KXAFFQIKOCPAHU-QMMMGPOBSA-N 0 0 210.237 1.120 10 0 BDAERN Cc1nc(C[C@H]2CSC[C@H]2O)cs1 ZINC000134673474 342876223 /nfs/dbraw/zinc/87/62/23/342876223.db2.gz ILMLYMIGVHNFNS-IONNQARKSA-N 0 0 215.343 1.718 10 0 BDAERN CCNc1ncnc(N(C)C)c1Br ZINC000233666594 342876266 /nfs/dbraw/zinc/87/62/66/342876266.db2.gz LNOOELALWWWEHP-UHFFFAOYSA-N 0 0 245.124 1.737 10 0 BDAERN Nc1cc(N)c(Br)c(F)c1 ZINC000059712612 342857550 /nfs/dbraw/zinc/85/75/50/342857550.db2.gz BQWWIKARDRYAKE-UHFFFAOYSA-N 0 0 205.030 1.753 10 0 BDAERN CC(=O)CC(=O)N1CC[C@H]2CCCC[C@H]21 ZINC000134820614 342893711 /nfs/dbraw/zinc/89/37/11/342893711.db2.gz AMJKRLVJPMGBHS-GHMZBOCLSA-N 0 0 209.289 1.757 10 0 BDAERN c1cnc2cc([C@@H]3C[NH2+]CCN3)ccc2c1 ZINC000309157368 342898074 /nfs/dbraw/zinc/89/80/74/342898074.db2.gz SUHPULQFSWERPR-ZDUSSCGKSA-N 0 0 213.284 1.469 10 0 BDAERN C[C@H]1OCC[C@H]1N(C)c1nsnc1Cl ZINC000134738731 342880909 /nfs/dbraw/zinc/88/09/09/342880909.db2.gz XHMRGYJQHGTELP-PHDIDXHHSA-N 0 0 233.724 1.805 10 0 BDAERN CN(c1nsnc1Cl)[C@H]1CCOC1 ZINC000134740644 342880986 /nfs/dbraw/zinc/88/09/86/342880986.db2.gz URUPBAPUYAMBGE-YFKPBYRVSA-N 0 0 219.697 1.417 10 0 BDAERN COc1c(Cl)ncnc1N1CCCC1 ZINC000134735353 342881026 /nfs/dbraw/zinc/88/10/26/342881026.db2.gz OOHRETYSQHPODV-UHFFFAOYSA-N 0 0 213.668 1.739 10 0 BDAERN O=C1CSC[C@@H]1c1nc(C2CCC2)no1 ZINC000134762368 342883837 /nfs/dbraw/zinc/88/38/37/342883837.db2.gz HXRILECGHYQRKN-ZETCQYMHSA-N 0 0 224.285 1.737 10 0 BDAERN O=C1CSC[C@H]1c1nc(C(F)(F)F)no1 ZINC000134768382 342885242 /nfs/dbraw/zinc/88/52/42/342885242.db2.gz 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ZLTUWXJAUHAMLP-UHFFFAOYSA-N 0 0 230.267 1.944 10 0 BDAERN CCN[C@@H](c1noc(C)n1)c1ccncc1 ZINC000409440396 343851956 /nfs/dbraw/zinc/85/19/56/343851956.db2.gz KTICMYWWKMLODS-SNVBAGLBSA-N 0 0 218.260 1.472 10 0 BDAERN Cc1nn2ccn(CC(C)C)c2c1CO ZINC000409440752 343852501 /nfs/dbraw/zinc/85/25/01/343852501.db2.gz YYVKAOYVULETFW-UHFFFAOYSA-N 0 0 207.277 1.593 10 0 BDAERN Cc1ccc(CNC(=O)c2sccc2N)cn1 ZINC000062051099 178599338 /nfs/dbraw/zinc/59/93/38/178599338.db2.gz JFWNUNBYIVYLDG-UHFFFAOYSA-N 0 0 247.323 1.964 10 0 BDAERN OCc1c(-c2cnccn2)n[nH]c1C1CC1 ZINC000409442331 343857823 /nfs/dbraw/zinc/85/78/23/343857823.db2.gz YXBHAQMCALUYRH-UHFFFAOYSA-N 0 0 216.244 1.236 10 0 BDAERN NCc1nc([C@@H](c2ccco2)n2cccc2)no1 ZINC000409442506 343858362 /nfs/dbraw/zinc/85/83/62/343858362.db2.gz WDFJGEPGEIWNKB-LLVKDONJSA-N 0 0 244.254 1.561 10 0 BDAERN NCc1nc(C2(n3cccc3)CCCC2)no1 ZINC000409441580 343860232 /nfs/dbraw/zinc/86/02/32/343860232.db2.gz PUQCJXFATOXZKQ-UHFFFAOYSA-N 0 0 232.287 1.647 10 0 BDAERN C[N@@H+]1C[C@@H](C(=O)[O-])C[C@@H]1c1ccsc1 ZINC000409441868 343861929 /nfs/dbraw/zinc/86/19/29/343861929.db2.gz RWZJDYYJSGZFPQ-DTWKUNHWSA-N 0 0 211.286 1.826 10 0 BDAERN CNC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000174972080 529906923 /nfs/dbraw/zinc/90/69/23/529906923.db2.gz KFUSOCXZEIMYIJ-RKDXNWHRSA-N 0 0 242.319 1.426 10 0 BDAERN CC(C)Cn1nc(-c2cnccn2)cc1CO ZINC000409443677 343862350 /nfs/dbraw/zinc/86/23/50/343862350.db2.gz RJESPZSZXDIMBG-UHFFFAOYSA-N 0 0 232.287 1.488 10 0 BDAERN CO[C@H]1CCC[C@@H](n2cc(C)c(N)n2)C1 ZINC000069848551 537834783 /nfs/dbraw/zinc/83/47/83/537834783.db2.gz DIGVGSADRJPJOW-ZJUUUORDSA-N 0 0 209.293 1.904 10 0 BDAERN CC[C@H](C)NC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759571 537832430 /nfs/dbraw/zinc/83/24/30/537832430.db2.gz OXABYEFDGLDPOI-LURJTMIESA-N 0 0 230.699 1.033 10 0 BDAERN CC(C)NC(=O)[C@@H](C)n1cc(Cl)c(N)n1 ZINC000069759784 537833163 /nfs/dbraw/zinc/83/31/63/537833163.db2.gz CODCWMNNEXPCNH-ZCFIWIBFSA-N 0 0 230.699 1.204 10 0 BDAERN CN1CCSC[C@@H]1C(=O)c1ccco1 ZINC000234310582 343940386 /nfs/dbraw/zinc/94/03/86/343940386.db2.gz WRWKOISFWNXDTQ-MRVPVSSYSA-N 0 0 211.286 1.510 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1CCCO ZINC000387683348 347015158 /nfs/dbraw/zinc/01/51/58/347015158.db2.gz RSWVFQAKBJRFEQ-IJLUTSLNSA-N 0 0 225.332 1.796 10 0 BDAERN CNC(=O)CCNc1cc(Cl)nnc1Cl ZINC000127172736 343917660 /nfs/dbraw/zinc/91/76/60/343917660.db2.gz QGPGIIHVMXULBC-UHFFFAOYSA-N 0 0 249.101 1.331 10 0 BDAERN Cc1ccc(-c2nnn(C[C@H](C)O)n2)cc1 ZINC000474609859 343929648 /nfs/dbraw/zinc/92/96/48/343929648.db2.gz WICWZQHFBZTFJU-VIFPVBQESA-N 0 0 218.260 1.029 10 0 BDAERN Cc1cccc2c1[nH]c(=S)n2N(C)C ZINC000234272169 343933765 /nfs/dbraw/zinc/93/37/65/343933765.db2.gz CCDNZAFNDVNCEJ-UHFFFAOYSA-N 0 0 207.302 1.831 10 0 BDAERN Cc1ccnc(NC(C)C)c1C(N)=S ZINC000135095726 343934402 /nfs/dbraw/zinc/93/44/02/343934402.db2.gz PJCQYVMEYZXWEJ-UHFFFAOYSA-N 0 0 209.318 1.845 10 0 BDAERN C[C@@]1(O)CCN(c2nc(Cl)c(C=O)s2)C1 ZINC000235392570 343973577 /nfs/dbraw/zinc/97/35/77/343973577.db2.gz NOOVEGWIBWKLSE-SECBINFHSA-N 0 0 246.719 1.570 10 0 BDAERN C[C@@H](O)[C@H]1CCN(Cc2nnc(Cl)s2)C1 ZINC000165769659 343974367 /nfs/dbraw/zinc/97/43/67/343974367.db2.gz BXCMBGXASQLSTF-RQJHMYQMSA-N 0 0 247.751 1.394 10 0 BDAERN C[C@@H]1C[C@@H]1[C@@H](O)c1c(Br)nnn1C ZINC000235310685 343952031 /nfs/dbraw/zinc/95/20/31/343952031.db2.gz XJHKXPAOLSEEGJ-JCGDXUMPSA-N 0 0 246.108 1.267 10 0 BDAERN C[C@H](Sc1cc(N)cc(F)c1)C(N)=O ZINC000070588995 343953044 /nfs/dbraw/zinc/95/30/44/343953044.db2.gz CXSXLIWNFJDCLA-YFKPBYRVSA-N 0 0 214.265 1.374 10 0 BDAERN O=[S@@]1CCN[C@@H](c2cccc(Cl)c2)C1 ZINC000070674739 343954029 /nfs/dbraw/zinc/95/40/29/343954029.db2.gz XRDSCOASSRMAHC-YGRLFVJLSA-N 0 0 229.732 1.733 10 0 BDAERN CN1CCSC[C@H]1c1noc(Cl)n1 ZINC000234364706 343954426 /nfs/dbraw/zinc/95/44/26/343954426.db2.gz MEIKAQQOKYHDDE-YFKPBYRVSA-N 0 0 219.697 1.443 10 0 BDAERN Nc1ccc(-c2ncn(CCF)n2)cc1 ZINC000168126079 537837359 /nfs/dbraw/zinc/83/73/59/537837359.db2.gz YLSKCNXSMYBBSZ-UHFFFAOYSA-N 0 0 206.224 1.497 10 0 BDAERN CSc1nc(N)nc(CCc2ccccc2)n1 ZINC000072417652 343958775 /nfs/dbraw/zinc/95/87/75/343958775.db2.gz BYGJLVCZQQGMHR-UHFFFAOYSA-N 0 0 246.339 1.961 10 0 BDAERN COc1ccc(C(=O)c2csnn2)cc1 ZINC000135183448 343963954 /nfs/dbraw/zinc/96/39/54/343963954.db2.gz IFWFGJSRZGZQOL-UHFFFAOYSA-N 0 0 220.253 1.778 10 0 BDAERN Cc1cocc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000625774212 344070589 /nfs/dbraw/zinc/07/05/89/344070589.db2.gz PCTZWOQABRASPN-JQWIXIFHSA-N 0 0 237.299 1.869 10 0 BDAERN CNC(=O)Nc1ncc(C)cc1Br ZINC000157913945 344112339 /nfs/dbraw/zinc/11/23/39/344112339.db2.gz HINBFETXGRGXAI-UHFFFAOYSA-N 0 0 244.092 1.904 10 0 BDAERN COC(=O)c1c(N)nsc1NC(C)C ZINC000234655492 344172181 /nfs/dbraw/zinc/17/21/81/344172181.db2.gz SDLJFKGJCASLOR-UHFFFAOYSA-N 0 0 215.278 1.332 10 0 BDAERN [NH3+][C@H]1CCN(Cc2cccc(Cl)c2)C1=O ZINC000034571913 344141166 /nfs/dbraw/zinc/14/11/66/344141166.db2.gz PLGPCDJXBVYACO-JTQLQIEISA-N 0 0 224.691 1.400 10 0 BDAERN Cc1nccnc1[C@]1(C)CC(=O)CCO1 ZINC000235830532 344143099 /nfs/dbraw/zinc/14/30/99/344143099.db2.gz BTEUXJYUMWPHQG-NSHDSACASA-N 0 0 206.245 1.380 10 0 BDAERN NN[C@H](c1cccs1)C1CCOCC1 ZINC000165827869 344153728 /nfs/dbraw/zinc/15/37/28/344153728.db2.gz LSIZWTFLTOFKIR-JTQLQIEISA-N 0 0 212.318 1.679 10 0 BDAERN COC(=O)c1cnc(N[C@@H]2C[C@@H]2C)cn1 ZINC000234592793 344154784 /nfs/dbraw/zinc/15/47/84/344154784.db2.gz SALCEBKCQDERGL-NKWVEPMBSA-N 0 0 207.233 1.084 10 0 BDAERN CCN1C(=O)C(=O)c2c1c(F)ccc2F ZINC000135301117 344156170 /nfs/dbraw/zinc/15/61/70/344156170.db2.gz GEDONIVMUWZRHZ-UHFFFAOYSA-N 0 0 211.167 1.514 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)N(C)c1ncccn1 ZINC000408181816 344213596 /nfs/dbraw/zinc/21/35/96/344213596.db2.gz GJXYHNBEGQJIHT-VHSXEESVSA-N 0 0 235.287 1.255 10 0 BDAERN CCc1n[nH]c2ccc(C(=O)OC)cc21 ZINC000089195900 344245714 /nfs/dbraw/zinc/24/57/14/344245714.db2.gz GCRHSXXGDQEUFC-UHFFFAOYSA-N 0 0 204.229 1.912 10 0 BDAERN CO[C@H](C)C(=O)Nc1ccc(C=O)cc1 ZINC000234763287 344247390 /nfs/dbraw/zinc/24/73/90/344247390.db2.gz CWBIVRVNUFSKKL-MRVPVSSYSA-N 0 0 207.229 1.473 10 0 BDAERN OC1(Cc2nc([C@@H]3CCOC3)no2)CCCC1 ZINC000408225128 344263234 /nfs/dbraw/zinc/26/32/34/344263234.db2.gz YEXBQNLQJYLJNP-SECBINFHSA-N 0 0 238.287 1.421 10 0 BDAERN COc1c(N)nsc1N1CCC[C@@H]1C ZINC000234803725 344268442 /nfs/dbraw/zinc/26/84/42/344268442.db2.gz ZIPLKEMGDYRLTE-LURJTMIESA-N 0 0 213.306 1.723 10 0 BDAERN COC1CC(n2ncc(Br)c2N)C1 ZINC000234812678 344268735 /nfs/dbraw/zinc/26/87/35/344268735.db2.gz JDMSECIDSBPDNW-UHFFFAOYSA-N 0 0 246.108 1.578 10 0 BDAERN COC1CC(n2c(C)nnc2Cl)C1 ZINC000234808786 344268978 /nfs/dbraw/zinc/26/89/78/344268978.db2.gz QYDRVCJVDFTQPZ-UHFFFAOYSA-N 0 0 201.657 1.590 10 0 BDAERN CC[C@]1(c2ccc(O)cc2)CCC(=O)NC1=O ZINC000027625680 344279073 /nfs/dbraw/zinc/27/90/73/344279073.db2.gz LJYPZSQFNJDVIO-CYBMUJFWSA-N 0 0 233.267 1.477 10 0 BDAERN Clc1nncn1CC[C@@H]1CCOC1 ZINC000236068860 344293148 /nfs/dbraw/zinc/29/31/48/344293148.db2.gz CZJLUEGBBNOICM-SSDOTTSWSA-N 0 0 201.657 1.358 10 0 BDAERN CC(C)SCC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084228250 344329999 /nfs/dbraw/zinc/32/99/99/344329999.db2.gz SVFIQLHGJBUUNM-UWVGGRQHSA-N 0 0 231.361 1.405 10 0 BDAERN C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1 ZINC000219888840 344303645 /nfs/dbraw/zinc/30/36/45/344303645.db2.gz LYUTUWGGXRPXEP-GXSJLCMTSA-N 0 0 225.313 1.829 10 0 BDAERN Cn1cncc1-c1nsc(Br)n1 ZINC000166045514 344432795 /nfs/dbraw/zinc/43/27/95/344432795.db2.gz BFGGMNZNAKWFSM-UHFFFAOYSA-N 0 0 245.105 1.701 10 0 BDAERN CC(=O)N[C@@H](CCO)c1cccc(F)c1 ZINC000142812198 344375183 /nfs/dbraw/zinc/37/51/83/344375183.db2.gz CKXHSOTZACGYCD-NSHDSACASA-N 0 0 211.236 1.385 10 0 BDAERN C[C@@H](NC(=O)NCC1CCC1)[C@@H]1CCCO1 ZINC000041375415 344433542 /nfs/dbraw/zinc/43/35/42/344433542.db2.gz PLPCLXHGCZGREZ-KOLCDFICSA-N 0 0 226.320 1.653 10 0 BDAERN NS(=O)(=O)Cc1cnc(Cl)cc1Cl ZINC000166024950 344393620 /nfs/dbraw/zinc/39/36/20/344393620.db2.gz OTLUEKBHLPISCW-UHFFFAOYSA-N 0 0 241.099 1.177 10 0 BDAERN O[C@@H](CC1OCCO1)c1ccc(F)cc1 ZINC000236520735 344395343 /nfs/dbraw/zinc/39/53/43/344395343.db2.gz WIFMJIRTZCTJPM-JTQLQIEISA-N 0 0 212.220 1.622 10 0 BDAERN Cc1cnn(-c2nccc(Br)n2)c1 ZINC000044117997 344395500 /nfs/dbraw/zinc/39/55/00/344395500.db2.gz HZRDRVNRRXLRGW-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN O=Cc1cccc(F)c1N1CC[C@@H](O)C1 ZINC000236526726 344396003 /nfs/dbraw/zinc/39/60/03/344396003.db2.gz WGGUXXIUFATAAX-SECBINFHSA-N 0 0 209.220 1.209 10 0 BDAERN C[C@H]([NH3+])C(=O)N[C@H]1CCCc2occc21 ZINC000040831800 344396572 /nfs/dbraw/zinc/39/65/72/344396572.db2.gz DJFVSPYEZKRCQR-CBAPKCEASA-N 0 0 208.261 1.120 10 0 BDAERN [NH3+][C@H](Cc1ccccc1)c1ocnc1C(=O)[O-] ZINC000166038740 344409395 /nfs/dbraw/zinc/40/93/95/344409395.db2.gz FHGJCCPBLRDZFW-SECBINFHSA-N 0 0 232.239 1.615 10 0 BDAERN O[C@H]1CCC[C@H]1CNc1cc(C2CC2)ncn1 ZINC000641402494 362396132 /nfs/dbraw/zinc/39/61/32/362396132.db2.gz JCRBFRDOXCJXED-JQWIXIFHSA-N 0 0 233.315 1.349 10 0 BDAERN O=C(OCC1CC(=O)C1)c1ccccc1 ZINC000034578919 347051417 /nfs/dbraw/zinc/05/14/17/347051417.db2.gz AJURBNFYZXOKJD-UHFFFAOYSA-N 0 0 204.225 1.823 10 0 BDAERN COC(=O)c1ccc(OC(F)(F)F)nc1 ZINC000238396092 344448786 /nfs/dbraw/zinc/44/87/86/344448786.db2.gz XMIYEORISCRZQL-UHFFFAOYSA-N 0 0 221.134 1.767 10 0 BDAERN Cc1ccnc(C(=O)N[C@H]2CCCC[C@@H]2CO)n1 ZINC000408289782 344451433 /nfs/dbraw/zinc/45/14/33/344451433.db2.gz FXILZUXGOZKVRN-MNOVXSKESA-N 0 0 249.314 1.066 10 0 BDAERN Cc1cccc(C(F)(F)F)c1S(N)(=O)=O ZINC000238503216 344506761 /nfs/dbraw/zinc/50/67/61/344506761.db2.gz PADWOOUBIGERIN-UHFFFAOYSA-N 0 0 239.218 1.661 10 0 BDAERN C[C@H]1C[C@H]1Nc1cc(-n2ccnc2)ncn1 ZINC000381363673 344498472 /nfs/dbraw/zinc/49/84/72/344498472.db2.gz DNTLRAXZFKIVBB-DTWKUNHWSA-N 0 0 215.260 1.483 10 0 BDAERN COC(=O)[C@](C)(Cc1ccccc1)NC(C)=O ZINC000211206128 344498918 /nfs/dbraw/zinc/49/89/18/344498918.db2.gz YEEFCTTYYXXHLU-ZDUSSCGKSA-N 0 0 235.283 1.297 10 0 BDAERN O[C@H](Cc1ccccc1)c1cnsn1 ZINC000158235134 344571423 /nfs/dbraw/zinc/57/14/23/344571423.db2.gz 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/nfs/dbraw/zinc/83/35/42/345833542.db2.gz YKOGFNCWJBLPSW-XBXARRHUSA-N 0 0 227.285 1.310 10 0 BDAERN COC(=O)[C@@H]1Cc2ccccc2CC1=O ZINC000034751847 345840418 /nfs/dbraw/zinc/84/04/18/345840418.db2.gz WCODZXOMGDTGCX-SNVBAGLBSA-N 0 0 204.225 1.144 10 0 BDAERN Cc1ncn(CC(=O)OCc2ccccc2)n1 ZINC000143758824 345866920 /nfs/dbraw/zinc/86/69/20/345866920.db2.gz UJNDNBAJYIBAAD-UHFFFAOYSA-N 0 0 231.255 1.330 10 0 BDAERN COC(=O)[C@]1(C(C)C)O[C@]12C[C@H](C)[C@@H]2C ZINC000306751005 537917229 /nfs/dbraw/zinc/91/72/29/537917229.db2.gz LAHYEVNJBILBKE-QSFUFRPTSA-N 0 0 212.289 1.999 10 0 BDAERN O=Cc1cn(-c2cc(F)cc(F)c2)nn1 ZINC000084930107 345928017 /nfs/dbraw/zinc/92/80/17/345928017.db2.gz AOXBGQDTFCVKCM-UHFFFAOYSA-N 0 0 209.155 1.358 10 0 BDAERN O=Cc1cn(-c2ccc(F)c(F)c2)nn1 ZINC000084930112 345928064 /nfs/dbraw/zinc/92/80/64/345928064.db2.gz MKRVONAZYHZQLM-UHFFFAOYSA-N 0 0 209.155 1.358 10 0 BDAERN O=[N+]([O-])/C(=C/c1ccc(Cl)cc1)CO ZINC000143394220 345899962 /nfs/dbraw/zinc/89/99/62/345899962.db2.gz 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CC(C)(C(=O)NC1CC(CO)C1)C1CCC1 ZINC000620880320 345930566 /nfs/dbraw/zinc/93/05/66/345930566.db2.gz JUYZZUBYPYSILB-UHFFFAOYSA-N 0 0 225.332 1.700 10 0 BDAERN Cc1cncc(C(=O)C2(O)CCCC2)c1 ZINC000235929031 345965361 /nfs/dbraw/zinc/96/53/61/345965361.db2.gz AIUHHLWTRCBJNH-UHFFFAOYSA-N 0 0 205.257 1.878 10 0 BDAERN CC[C@H](CC(F)(F)F)C(=O)N1CC=CCN1 ZINC000628219855 345954522 /nfs/dbraw/zinc/95/45/22/345954522.db2.gz BEOXEFGSUGTAQA-MRVPVSSYSA-N 0 0 236.237 1.868 10 0 BDAERN Cc1csc(C(=O)N2CC=CCN2)c1 ZINC000628219836 345954623 /nfs/dbraw/zinc/95/46/23/345954623.db2.gz APFCTCGPRABMON-UHFFFAOYSA-N 0 0 208.286 1.573 10 0 BDAERN O=C([C@H]1CCCCS1)N1CC=CCN1 ZINC000628222170 345959937 /nfs/dbraw/zinc/95/99/37/345959937.db2.gz IQXROWLCDGOWQY-SECBINFHSA-N 0 0 212.318 1.175 10 0 BDAERN Cc1cccc(C(=O)N2CC=CCN2)c1F ZINC000628222999 345962648 /nfs/dbraw/zinc/96/26/48/345962648.db2.gz NXQMNNHOWVLZTI-UHFFFAOYSA-N 0 0 220.247 1.651 10 0 BDAERN COc1cccc(C(=O)NC2CC(CO)C2)c1C ZINC000620881072 345931820 /nfs/dbraw/zinc/93/18/20/345931820.db2.gz GGONJXPQUMSFSC-UHFFFAOYSA-N 0 0 249.310 1.504 10 0 BDAERN CC(C)(C)n1ccnc(Br)c1=O ZINC000061767244 345933160 /nfs/dbraw/zinc/93/31/60/345933160.db2.gz YNJZGEMHVAEQAN-UHFFFAOYSA-N 0 0 231.093 1.761 10 0 BDAERN [NH3+][C@H](CC(=O)[O-])c1cccc(Cl)n1 ZINC000075087740 537924955 /nfs/dbraw/zinc/92/49/55/537924955.db2.gz POWTYSZZVAHVKA-RXMQYKEDSA-N 0 0 200.625 1.210 10 0 BDAERN CC1(C)C(C(=O)NC2CC(CO)C2)C1(C)C ZINC000620884000 345945789 /nfs/dbraw/zinc/94/57/89/345945789.db2.gz TXIIJMKGZCCMLN-UHFFFAOYSA-N 0 0 225.332 1.556 10 0 BDAERN O=C([C@@H]1CCCC2(CC2)C1)N1CC=CCN1 ZINC000628219459 345950615 /nfs/dbraw/zinc/95/06/15/345950615.db2.gz NMSSSWCRIOXQLW-LLVKDONJSA-N 0 0 220.316 1.860 10 0 BDAERN C[C@H]1CCCC[C@H]1C(=O)N1CC=CCN1 ZINC000628219369 345950649 /nfs/dbraw/zinc/95/06/49/345950649.db2.gz KUIULCBYEFDNBZ-WDEREUQCSA-N 0 0 208.305 1.716 10 0 BDAERN C[C@@H]1C[C@@H]1Cn1cc(Br)c(N)n1 ZINC000722657042 537927433 /nfs/dbraw/zinc/92/74/33/537927433.db2.gz 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Cc1ccc(F)cc1C(=O)N1CC=CCN1 ZINC000628226611 346173416 /nfs/dbraw/zinc/17/34/16/346173416.db2.gz VXGIVPRNUZJMIT-UHFFFAOYSA-N 0 0 220.247 1.651 10 0 BDAERN O=C(CSc1ccncc1)N1CC=CCN1 ZINC000628227393 346175453 /nfs/dbraw/zinc/17/54/53/346175453.db2.gz DGTSJXXUJSLBOY-UHFFFAOYSA-N 0 0 235.312 1.077 10 0 BDAERN COc1ccc(C(=O)N2CC=CCN2)cc1 ZINC000628227898 346176096 /nfs/dbraw/zinc/17/60/96/346176096.db2.gz WZSCXDVXKCPGRW-UHFFFAOYSA-N 0 0 218.256 1.212 10 0 BDAERN Clc1cc(N2CCCOCC2)ncn1 ZINC000061938016 346177611 /nfs/dbraw/zinc/17/76/11/346177611.db2.gz JBIPUFOINWVNIG-UHFFFAOYSA-N 0 0 213.668 1.357 10 0 BDAERN CNS(=O)(=O)C1C[C@@H](C)C[C@H](C)C1 ZINC000669374933 537952262 /nfs/dbraw/zinc/95/22/62/537952262.db2.gz CEMWZZNKFBEURL-YUMQZZPRSA-N 0 0 205.323 1.360 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cccc(F)c1F ZINC000669375400 537955780 /nfs/dbraw/zinc/95/57/80/537955780.db2.gz JFJVSRKERUEBHK-LURJTMIESA-N 0 0 235.255 1.575 10 0 BDAERN CNS(=O)(=O)CC1CCC(C(C)C)CC1 ZINC000669375726 537956204 /nfs/dbraw/zinc/95/62/04/537956204.db2.gz RVDQWZYSIGAPCQ-UHFFFAOYSA-N 0 0 233.377 1.998 10 0 BDAERN Cc1cccc(-n2nnc3c2nc[nH]c3=S)c1 ZINC000019723944 179001797 /nfs/dbraw/zinc/00/17/97/179001797.db2.gz IHBWERAHBMRGRZ-UHFFFAOYSA-N 0 0 243.295 1.808 10 0 BDAERN C[C@@H](Cc1cc(Br)cs1)NN ZINC000167162037 346207794 /nfs/dbraw/zinc/20/77/94/346207794.db2.gz MTIXJMZVDXITOG-YFKPBYRVSA-N 0 0 235.150 1.905 10 0 BDAERN COC(=O)N1CCC(=O)c2ccccc21 ZINC000062144213 346209762 /nfs/dbraw/zinc/20/97/62/346209762.db2.gz OSHMUXCQPAEJLB-UHFFFAOYSA-N 0 0 205.213 1.846 10 0 BDAERN O=Cc1ccc(N2CCCOCC2)cc1 ZINC000061919242 346180318 /nfs/dbraw/zinc/18/03/18/346180318.db2.gz SCWPGNLLOAATDJ-UHFFFAOYSA-N 0 0 205.257 1.726 10 0 BDAERN Clc1nccnc1NCc1ccncn1 ZINC000236062726 346187265 /nfs/dbraw/zinc/18/72/65/346187265.db2.gz PAXGTXCZQHTXKD-UHFFFAOYSA-N 0 0 221.651 1.532 10 0 BDAERN O=c1cc(-c2nnc(Cl)s2)cc[nH]1 ZINC000236079512 346189848 /nfs/dbraw/zinc/18/98/48/346189848.db2.gz MRZSZAYYDUFDMK-UHFFFAOYSA-N 0 0 213.649 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537957298 /nfs/dbraw/zinc/95/72/98/537957298.db2.gz PGYRUVJEFSXQDQ-IDWGSYCQSA-N 0 0 231.361 1.750 10 0 BDAERN Cc1cccc(=O)n1Cc1ccnc(N)c1 ZINC000052733568 179003321 /nfs/dbraw/zinc/00/33/21/179003321.db2.gz ALWHQMVDOWBHIL-UHFFFAOYSA-N 0 0 215.256 1.182 10 0 BDAERN Nc1cc(Cl)nc(NC2CC(O)C2)c1 ZINC000236342073 346228104 /nfs/dbraw/zinc/22/81/04/346228104.db2.gz ITQDKBWISGSYQB-UHFFFAOYSA-N 0 0 213.668 1.252 10 0 BDAERN Nc1cc(N)c(NCCO)c(F)c1Cl ZINC000236340648 346228141 /nfs/dbraw/zinc/22/81/41/346228141.db2.gz PFQDMSFRFIEIDX-UHFFFAOYSA-N 0 0 219.647 1.048 10 0 BDAERN Cc1cccc(C(=O)CN2CCC[C@@H](O)C2)c1 ZINC000050152767 179004673 /nfs/dbraw/zinc/00/46/73/179004673.db2.gz ALYKHFXSYZTTAR-CYBMUJFWSA-N 0 0 233.311 1.634 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cccc(OC)c1 ZINC000669375652 537957739 /nfs/dbraw/zinc/95/77/39/537957739.db2.gz PQUUBEQBRPKVIC-QMMMGPOBSA-N 0 0 229.301 1.305 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cc(F)ccc1F ZINC000669375897 537957758 /nfs/dbraw/zinc/95/77/58/537957758.db2.gz 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ZINC000167386585 346244447 /nfs/dbraw/zinc/24/44/47/346244447.db2.gz NIJWKZWXGGCANY-CRCLSJGQSA-N 0 0 213.672 1.175 10 0 BDAERN O=C(N[C@@H]1CCCCC[C@@H]1O)C(F)F ZINC000236546271 346248537 /nfs/dbraw/zinc/24/85/37/346248537.db2.gz RZKDJKIARJNKDX-RQJHMYQMSA-N 0 0 207.220 1.061 10 0 BDAERN CNS(=O)(=O)[C@H]1CC(C)(C)CC[C@H]1C ZINC000669376008 537959259 /nfs/dbraw/zinc/95/92/59/537959259.db2.gz BLQCRXGOHMRAFD-BDAKNGLRSA-N 0 0 219.350 1.750 10 0 BDAERN O[C@H]1CCOC[C@@H]1CC1CCOCC1 ZINC000236555751 346249838 /nfs/dbraw/zinc/24/98/38/346249838.db2.gz FLYQXGVEVWHQIG-QWRGUYRKSA-N 0 0 200.278 1.201 10 0 BDAERN COC(=O)c1c(C)ccc(O)c1C(=O)OC ZINC000034343495 346250090 /nfs/dbraw/zinc/25/00/90/346250090.db2.gz HBQRUHHBDAIZAC-UHFFFAOYSA-N 0 0 224.212 1.274 10 0 BDAERN O[C@H]1CCC[C@@H]1SC[C@@H]1CCCO1 ZINC000236558791 346250128 /nfs/dbraw/zinc/25/01/28/346250128.db2.gz IRKWUVJYMHFTPU-GUBZILKMSA-N 0 0 202.319 1.812 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cc(C)oc1C ZINC000669375990 537959628 /nfs/dbraw/zinc/95/96/28/537959628.db2.gz APIPJOWLJSDPST-MRVPVSSYSA-N 0 0 217.290 1.507 10 0 BDAERN Cc1cccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c1O ZINC000035236855 179023490 /nfs/dbraw/zinc/02/34/90/179023490.db2.gz GVPFBXAPQYWHPP-PWSUYJOCSA-N 0 0 249.310 1.998 10 0 BDAERN Cc1csc([C@H]2CN3CCN2CC3)n1 ZINC000158930247 346269605 /nfs/dbraw/zinc/26/96/05/346269605.db2.gz ZCTRRXDXUUMAFG-SECBINFHSA-N 0 0 209.318 1.124 10 0 BDAERN CC[C@@H](CSC)N(C)CC(F)(F)CN ZINC000308571329 537964785 /nfs/dbraw/zinc/96/47/85/537964785.db2.gz KLYOUHFASVAFKS-QMMMGPOBSA-N 0 0 226.336 1.654 10 0 BDAERN COc1nccnc1[C@H]1CCCCC1=O ZINC000167552427 346276290 /nfs/dbraw/zinc/27/62/90/346276290.db2.gz ADFATAJRHOJQIU-QMMMGPOBSA-N 0 0 206.245 1.712 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2CCCCC[C@H]2O)n1 ZINC000135989784 179020534 /nfs/dbraw/zinc/02/05/34/179020534.db2.gz MTRCOLZQQDPDEH-DGCLKSJQSA-N 0 0 248.326 1.813 10 0 BDAERN Cc1nnc(Sc2cncc(Cl)n2)o1 ZINC000051038265 346298572 /nfs/dbraw/zinc/29/85/72/346298572.db2.gz RDDIVNQYVNKKQE-UHFFFAOYSA-N 0 0 228.664 1.973 10 0 BDAERN CC[C@@H]1CN(CC(F)(F)CN)CCS1 ZINC000308589930 537965045 /nfs/dbraw/zinc/96/50/45/537965045.db2.gz UTGQCOHBTHVPJN-MRVPVSSYSA-N 0 0 224.320 1.408 10 0 BDAERN CC[C@@H]1CC[C@H](C)N1CC(F)(F)CN ZINC000308590198 537965264 /nfs/dbraw/zinc/96/52/64/537965264.db2.gz UWTUAHDCFXVAMY-DTWKUNHWSA-N 0 0 206.280 1.843 10 0 BDAERN CCCC(=O)NCCOc1ccccc1N ZINC000032014269 168549821 /nfs/dbraw/zinc/54/98/21/168549821.db2.gz ONTLCHLHJVTFKM-UHFFFAOYSA-N 0 0 222.288 1.564 10 0 BDAERN O=C(NCC1CCC(O)CC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300698755 346322960 /nfs/dbraw/zinc/32/29/60/346322960.db2.gz NFZMJIDTPBTMKG-UOARYYOJSA-N 0 0 237.343 1.700 10 0 BDAERN CSCCC(=O)N1CCC[C@@H]1CCCO ZINC000052758150 346372143 /nfs/dbraw/zinc/37/21/43/346372143.db2.gz BSOLCGBYMLGDMO-SNVBAGLBSA-N 0 0 231.361 1.503 10 0 BDAERN Cc1cnc2c(c1)[nH]c(=S)n2N(C)C ZINC000148657991 346377645 /nfs/dbraw/zinc/37/76/45/346377645.db2.gz PHZRQUYXRUHWSZ-UHFFFAOYSA-N 0 0 208.290 1.226 10 0 BDAERN CCn1cc(C(=O)C(F)(F)Cl)cn1 ZINC000158670026 346400095 /nfs/dbraw/zinc/40/00/95/346400095.db2.gz REZGOFAUNREMQP-UHFFFAOYSA-N 0 0 208.595 1.917 10 0 BDAERN Cc1cccc(CN2CCC(=O)CC2=O)c1 ZINC000086476057 179074357 /nfs/dbraw/zinc/07/43/57/179074357.db2.gz WXUUCHZBADTBRG-UHFFFAOYSA-N 0 0 217.268 1.687 10 0 BDAERN CCOC(=O)c1cnc(CCSC)[nH]c1=O ZINC000669379081 537975954 /nfs/dbraw/zinc/97/59/54/537975954.db2.gz WGWVTCGSTQBVKR-UHFFFAOYSA-N 0 0 242.300 1.264 10 0 BDAERN COCc1nc(Cl)cc(NN(C)C)n1 ZINC000160054114 346439083 /nfs/dbraw/zinc/43/90/83/346439083.db2.gz OXHCGKZDPFEELA-UHFFFAOYSA-N 0 0 216.672 1.165 10 0 BDAERN CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC ZINC000170713746 346439598 /nfs/dbraw/zinc/43/95/98/346439598.db2.gz IYPYTNDQDNMOSG-VIFPVBQESA-N 0 0 244.335 1.816 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)NCc1cccc2c1OCO2 ZINC000170806741 346453448 /nfs/dbraw/zinc/45/34/48/346453448.db2.gz BHWGDKMOOSVZDY-WPRPVWTQSA-N 0 0 248.282 1.623 10 0 BDAERN CCCCO[C@H](C)C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000170854778 346462994 /nfs/dbraw/zinc/46/29/94/346462994.db2.gz RLJZMBLGPLXOSQ-VXGBXAGGSA-N 0 0 242.363 1.354 10 0 BDAERN CC(=O)c1cnn(CC[C@@H]2COC(C)(C)O2)c1 ZINC000725241860 537981958 /nfs/dbraw/zinc/98/19/58/537981958.db2.gz SVSBBOXOAOFOTF-LLVKDONJSA-N 0 0 238.287 1.627 10 0 BDAERN Nc1ncc([C@H](O)c2cncs2)s1 ZINC000161518156 346491230 /nfs/dbraw/zinc/49/12/30/346491230.db2.gz JLBXVDVFVQPLIV-ZCFIWIBFSA-N 0 0 213.287 1.264 10 0 BDAERN Nc1nc(C2CC2)cc(C(F)(F)F)n1 ZINC000161714600 346497385 /nfs/dbraw/zinc/49/73/85/346497385.db2.gz JNFXUYYFDNQISS-UHFFFAOYSA-N 0 0 203.167 1.955 10 0 BDAERN Cc1cccc(N)c1C(=O)NC[C@H]1CCCO1 ZINC000019262440 179118786 /nfs/dbraw/zinc/11/87/86/179118786.db2.gz VRBMBPNVROYYOO-SNVBAGLBSA-N 0 0 234.299 1.486 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@H]1C[C@H]1C ZINC000052268126 179119116 /nfs/dbraw/zinc/11/91/16/179119116.db2.gz PVHDASOVEKBWRH-SCZZXKLOSA-N 0 0 204.273 1.715 10 0 BDAERN N[C@H](CNC(=O)NC1CCCC1)C(F)(F)F ZINC000669380104 537983898 /nfs/dbraw/zinc/98/38/98/537983898.db2.gz JGSLSEKCHFAHOO-SSDOTTSWSA-N 0 0 239.241 1.118 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)NC(C)C ZINC000035346775 179120858 /nfs/dbraw/zinc/12/08/58/179120858.db2.gz FBRNBPYZEXMLKX-UHFFFAOYSA-N 0 0 228.317 1.264 10 0 BDAERN CCN1CCO[C@H](c2ncc(C)s2)C1 ZINC000164758451 346623526 /nfs/dbraw/zinc/62/35/26/346623526.db2.gz WAIYXFVGOMMEOH-VIFPVBQESA-N 0 0 212.318 1.845 10 0 BDAERN NC(=O)c1cccc(N)c1NCC1CC1 ZINC000164075023 346589196 /nfs/dbraw/zinc/58/91/96/346589196.db2.gz QXQJITYIRCEGLH-UHFFFAOYSA-N 0 0 205.261 1.190 10 0 BDAERN O=C1CCC(O[C@@H]2CCCC[C@H]2O)CC1 ZINC000164149016 346592530 /nfs/dbraw/zinc/59/25/30/346592530.db2.gz LVXLYSWSNZWHGU-VXGBXAGGSA-N 0 0 212.289 1.818 10 0 BDAERN Nc1c(F)cc(F)cc1N1CCCO1 ZINC000164146044 346592769 /nfs/dbraw/zinc/59/27/69/346592769.db2.gz ASBVAHKWMYJCKL-UHFFFAOYSA-N 0 0 200.188 1.689 10 0 BDAERN C[C@]1(C(=O)[C@H]2COCCO2)CCCS1 ZINC000164738740 346621778 /nfs/dbraw/zinc/62/17/78/346621778.db2.gz ALDQSZNCZAIUCP-PSASIEDQSA-N 0 0 216.302 1.257 10 0 BDAERN CC1CCN(Cc2nc(CO)cs2)CC1 ZINC000669380116 537984138 /nfs/dbraw/zinc/98/41/38/537984138.db2.gz OTINNSXGGFRJHC-UHFFFAOYSA-N 0 0 226.345 1.867 10 0 BDAERN CCc1ccc(N)cc1C(=O)NCC1CC1 ZINC000149232160 346612801 /nfs/dbraw/zinc/61/28/01/346612801.db2.gz VQQZQZHRYOAAAO-UHFFFAOYSA-N 0 0 218.300 1.971 10 0 BDAERN Cc1cccc(N)c1C(=O)NCC(F)(F)F ZINC000019802322 179119690 /nfs/dbraw/zinc/11/96/90/179119690.db2.gz MISSBDLGDCCRKH-UHFFFAOYSA-N 0 0 232.205 1.869 10 0 BDAERN Cc1cccc(N)c1C(=O)Nc1nncs1 ZINC000019811894 179119838 /nfs/dbraw/zinc/11/98/38/179119838.db2.gz YDVOJBBSQBKBBV-UHFFFAOYSA-N 0 0 234.284 1.681 10 0 BDAERN Cc1cccc(N)c1C(=O)Nc1ncccn1 ZINC000019433700 179119914 /nfs/dbraw/zinc/11/99/14/179119914.db2.gz UABSOJZBHJZJES-UHFFFAOYSA-N 0 0 228.255 1.620 10 0 BDAERN COC(=O)c1cc2cnccc2nc1C ZINC000585672667 346652239 /nfs/dbraw/zinc/65/22/39/346652239.db2.gz KTKUIQVCHKLOCR-UHFFFAOYSA-N 0 0 202.213 1.725 10 0 BDAERN COC(=O)[C@@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000585655953 346653112 /nfs/dbraw/zinc/65/31/12/346653112.db2.gz OQNOEZWSWXHCHA-NSHDSACASA-N 0 0 235.239 1.361 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]([NH3+])CC(=O)[O-])c1C ZINC000082548340 179137662 /nfs/dbraw/zinc/13/76/62/179137662.db2.gz OTMMYIMYQKLUTO-VIFPVBQESA-N 0 0 236.271 1.044 10 0 BDAERN CCCCn1ccc(C(=O)OC)cc1=O ZINC000204467580 346660139 /nfs/dbraw/zinc/66/01/39/346660139.db2.gz WDECAAODBGSTAV-UHFFFAOYSA-N 0 0 209.245 1.435 10 0 BDAERN Nc1cc(F)cc(C(=O)c2cc[nH]c2)c1 ZINC000166275026 346670061 /nfs/dbraw/zinc/67/00/61/346670061.db2.gz BGJXTYXQNRKFJK-UHFFFAOYSA-N 0 0 204.204 1.967 10 0 BDAERN Cc1nocc1-c1nnc(Br)o1 ZINC000402829509 346643286 /nfs/dbraw/zinc/64/32/86/346643286.db2.gz OQYWYBLEHPWYQX-UHFFFAOYSA-N 0 0 230.021 1.796 10 0 BDAERN Cc1cccc(NC(=O)c2cc(N)c[nH]2)n1 ZINC000036862214 179142219 /nfs/dbraw/zinc/14/22/19/179142219.db2.gz VAWSXQPTCNLZQD-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN Cc1cccc(NCC(=O)N2CCN(C)CC2)c1 ZINC000058946886 179143530 /nfs/dbraw/zinc/14/35/30/179143530.db2.gz ICIGEXCIBFILFF-UHFFFAOYSA-N 0 0 247.342 1.181 10 0 BDAERN COc1ccc(C[C@@H]2CCC(=O)O2)cc1 ZINC000166541057 346679674 /nfs/dbraw/zinc/67/96/74/346679674.db2.gz RSMLDVUFWAZZMF-NSHDSACASA-N 0 0 206.241 1.943 10 0 BDAERN Cc1cccc(NCCN2CCOCC2)c1 ZINC000020034815 179145335 /nfs/dbraw/zinc/14/53/35/179145335.db2.gz AFUHAKOKBSFGPY-UHFFFAOYSA-N 0 0 220.316 1.739 10 0 BDAERN COC(=O)c1ccc(Cl)c(N)c1O ZINC000149271461 346690711 /nfs/dbraw/zinc/69/07/11/346690711.db2.gz SOMYRMOUZBKTEP-UHFFFAOYSA-N 0 0 201.609 1.414 10 0 BDAERN Cc1cccc(NC[C@@H](C)N2CCOC[C@H]2C)n1 ZINC000253369276 179146569 /nfs/dbraw/zinc/14/65/69/179146569.db2.gz AORQMIYKZJEEDU-CHWSQXEVSA-N 0 0 249.358 1.911 10 0 BDAERN CCCN(CCC)Cc1nn(C)cc1C=O ZINC000675055098 537985554 /nfs/dbraw/zinc/98/55/54/537985554.db2.gz YLXJGNRSXJRCBE-UHFFFAOYSA-N 0 0 223.320 1.855 10 0 BDAERN Cc1cccc(N[C@H](C)C(=O)N2CCOCC2)c1 ZINC000055420954 179155732 /nfs/dbraw/zinc/15/57/32/179155732.db2.gz YXRKWFWDKPAKNX-GFCCVEGCSA-N 0 0 248.326 1.654 10 0 BDAERN COC(=O)C(=CN(C)C)Nc1ccccc1 ZINC000169520310 346765096 /nfs/dbraw/zinc/76/50/96/346765096.db2.gz GCLPVWARCDXNMC-LUAWRHEFSA-N 0 0 220.272 1.675 10 0 BDAERN Cc1cccc(NC[C@H]2CN(C)CCO2)n1 ZINC000085791125 179149335 /nfs/dbraw/zinc/14/93/35/179149335.db2.gz NVKPVCRFIWJYCX-NSHDSACASA-N 0 0 221.304 1.133 10 0 BDAERN COC(=O)[C@@H](O)c1cc(F)cc(Cl)c1 ZINC000168319128 346733854 /nfs/dbraw/zinc/73/38/54/346733854.db2.gz CCZGAZXPNSPWNL-QMMMGPOBSA-N 0 0 218.611 1.686 10 0 BDAERN Cc1cccc(N[C@H]2COC[C@H]2O)c1C ZINC000037882233 179157938 /nfs/dbraw/zinc/15/79/38/179157938.db2.gz IERQVETVMISXGW-NWDGAFQWSA-N 0 0 207.273 1.475 10 0 BDAERN Cn1nnnc1N[C@H]1CCOc2ccccc21 ZINC000062939276 346752589 /nfs/dbraw/zinc/75/25/89/346752589.db2.gz DELRFANTGNOIOX-VIFPVBQESA-N 0 0 231.259 1.146 10 0 BDAERN Cc1cccc(OCCS(C)(=O)=O)c1N ZINC000037743668 179169821 /nfs/dbraw/zinc/16/98/21/179169821.db2.gz RDXFFZPRPIZIFE-UHFFFAOYSA-N 0 0 229.301 1.001 10 0 BDAERN Cc1cccc([C@@H](C(=O)[O-])[NH+](C)C)c1C ZINC000043316033 179178656 /nfs/dbraw/zinc/17/86/56/179178656.db2.gz SPFRBPRLGBTSRI-NSHDSACASA-N 0 0 207.273 1.991 10 0 BDAERN Cc1cccc(SC[C@H]([NH3+])C(=O)[O-])c1 ZINC000001768910 179176876 /nfs/dbraw/zinc/17/68/76/179176876.db2.gz ZVPSPUNWXZPNBR-VIFPVBQESA-N 0 0 211.286 1.499 10 0 BDAERN CCCC[C@@H](COC)[NH2+][C@@H]1CCCNC1=O ZINC000309690276 347134281 /nfs/dbraw/zinc/13/42/81/347134281.db2.gz JAIJVASECJHGHT-WDEREUQCSA-N 0 0 228.336 1.060 10 0 BDAERN Cc1cccc([C@@H](NCC(F)(F)F)C(N)=O)c1 ZINC000037971328 179186101 /nfs/dbraw/zinc/18/61/01/179186101.db2.gz SOMDLRRTNGKPJI-SECBINFHSA-N 0 0 246.232 1.673 10 0 BDAERN O=C([O-])C[C@H]1CC[N@@H+]([C@@H]2C=CCCC2)C1 ZINC000167807710 347184421 /nfs/dbraw/zinc/18/44/21/347184421.db2.gz WOKJGRDGTCNQOU-GHMZBOCLSA-N 0 0 209.289 1.892 10 0 BDAERN O=C([O-])[C@@]1(Cc2ccsc2)CCC[NH2+]C1 ZINC000062851455 347184433 /nfs/dbraw/zinc/18/44/33/347184433.db2.gz QTRMFVIQBXVCNL-LLVKDONJSA-N 0 0 225.313 1.745 10 0 BDAERN CCC[C@@H](C)C(=O)NC[C@H](N)C(F)(F)F ZINC000669380334 537988043 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ZINC000616571808 349061232 /nfs/dbraw/zinc/06/12/32/349061232.db2.gz SAIKKJMHQQXFBD-SCSAIBSYSA-N 0 0 208.187 1.479 10 0 BDAERN COc1ccc([C@@H](O)CC[C@@H]2CO2)cc1 ZINC000616573176 349067458 /nfs/dbraw/zinc/06/74/58/349067458.db2.gz YSTXIMHZOFJUAW-NEPJUHHUSA-N 0 0 208.257 1.908 10 0 BDAERN CC[C@H](NC(=O)[C@@H](C)C(C)(C)C)C(N)=O ZINC000362249732 490228608 /nfs/dbraw/zinc/22/86/08/490228608.db2.gz MWKZKORJOIIZSU-SFYZADRCSA-N 0 0 214.309 1.049 10 0 BDAERN CCc1ccccc1Cn1ncc(N)n1 ZINC000725250811 538027666 /nfs/dbraw/zinc/02/76/66/538027666.db2.gz SEZMHNUKMSEIBT-UHFFFAOYSA-N 0 0 202.261 1.471 10 0 BDAERN Cc1csc(N[C@H](C)c2nncn2C)n1 ZINC000050420095 179790519 /nfs/dbraw/zinc/79/05/19/179790519.db2.gz RGQDNFOKVWUVPR-SSDOTTSWSA-N 0 0 223.305 1.753 10 0 BDAERN Cc1csc2nc(C(F)(F)F)c(C(N)=O)n12 ZINC000095929635 179799672 /nfs/dbraw/zinc/79/96/72/179799672.db2.gz WEYLNGGXWAKIME-UHFFFAOYSA-N 0 0 249.217 1.822 10 0 BDAERN Cc1nc(Sc2ccc(N)cn2)n[nH]1 ZINC000041062466 179838750 /nfs/dbraw/zinc/83/87/50/179838750.db2.gz DLGFDPVAMUXPNT-UHFFFAOYSA-N 0 0 207.262 1.242 10 0 BDAERN Cc1ccc(C2CC(=O)NC(=O)C2)s1 ZINC000062950950 349269992 /nfs/dbraw/zinc/26/99/92/349269992.db2.gz GWVJCBMCRDHGHS-UHFFFAOYSA-N 0 0 209.270 1.577 10 0 BDAERN Cc1nc([S@@](=O)Cc2ccccc2)n[nH]1 ZINC000072416078 179840208 /nfs/dbraw/zinc/84/02/08/179840208.db2.gz LVZRRNKHZQZFQQ-OAHLLOKOSA-N 0 0 221.285 1.421 10 0 BDAERN CC1(C[C@@H](O)c2cn[nH]c2)CCOCC1 ZINC000725253728 538039358 /nfs/dbraw/zinc/03/93/58/538039358.db2.gz IPULJSGPXRYICU-SNVBAGLBSA-N 0 0 210.277 1.650 10 0 BDAERN Cc1nc(-c2ccncc2)sc1C(N)=O ZINC000059602645 179870656 /nfs/dbraw/zinc/87/06/56/179870656.db2.gz ZVPOPADEGMXCIO-UHFFFAOYSA-N 0 0 219.269 1.612 10 0 BDAERN O=C([O-])[C@@H]1CC[N@@H+]2C[C@@H](C3CCC3)C[C@H]2C1 ZINC000725254037 538042737 /nfs/dbraw/zinc/04/27/37/538042737.db2.gz CFGXKZUTIMWZCO-GRYCIOLGSA-N 0 0 223.316 1.972 10 0 BDAERN Cc1nn(-c2cc(F)ncn2)c(C)c1C ZINC000150159842 349422911 /nfs/dbraw/zinc/42/29/11/349422911.db2.gz XVALJUPBOKXPQH-UHFFFAOYSA-N 0 0 206.224 1.727 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)[C@@H]1CCSC1 ZINC000324451109 323234436 /nfs/dbraw/zinc/23/44/36/323234436.db2.gz GEBGQRSQCBAIOW-RKDXNWHRSA-N 0 0 231.361 1.263 10 0 BDAERN C[C@H](C(N)=O)N1CCN(C2CC2)c2ccccc21 ZINC000216790230 350015860 /nfs/dbraw/zinc/01/58/60/350015860.db2.gz SLYPUIAJTRYWIK-SNVBAGLBSA-N 0 0 245.326 1.349 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)NCC(=O)C(C)(C)C)O1 ZINC000088141413 191000539 /nfs/dbraw/zinc/00/05/39/191000539.db2.gz ZCUAMFMDKYRKKD-IUCAKERBSA-N 0 0 227.304 1.285 10 0 BDAERN CN1C(=O)[C@@H](O)C[C@H]1c1ccc(F)cc1 ZINC000001649967 350081170 /nfs/dbraw/zinc/08/11/70/350081170.db2.gz BBVGEIFNTZBCIB-UWVGGRQHSA-N 0 0 209.220 1.090 10 0 BDAERN Cc1nn(C)cc1[C@H]1NC[C@H](C)CS1 ZINC000128691836 350033364 /nfs/dbraw/zinc/03/33/64/350033364.db2.gz DVPUWVIQVSYSMQ-XVKPBYJWSA-N 0 0 211.334 1.700 10 0 BDAERN CC1(C)CCC[C@H](NC(=S)NN)C1 ZINC000150230285 350038109 /nfs/dbraw/zinc/03/81/09/350038109.db2.gz LWFCECUKYJGVFO-ZETCQYMHSA-N 0 0 201.339 1.293 10 0 BDAERN C[C@H]1CCN(c2ccc(C=O)o2)[C@H]1CO ZINC000299916355 350038130 /nfs/dbraw/zinc/03/81/30/350038130.db2.gz WGXNUFYDJXUTST-WPRPVWTQSA-N 0 0 209.245 1.299 10 0 BDAERN Cc1nn(C)cc1[C@H]1NC(C)(C)CS1 ZINC000128696794 350053057 /nfs/dbraw/zinc/05/30/57/350053057.db2.gz UIBKIIASXBRNBJ-VIFPVBQESA-N 0 0 211.334 1.842 10 0 BDAERN O=C1NC=NC(c2ccc(F)cc2)C1=O ZINC000146776231 350055290 /nfs/dbraw/zinc/05/52/90/350055290.db2.gz XFMNRFOMCCVETC-UHFFFAOYSA-N 0 0 206.176 1.282 10 0 BDAERN Cc1nc(CSc2ccc(N)cn2)no1 ZINC000037191767 179982153 /nfs/dbraw/zinc/98/21/53/179982153.db2.gz ATIHTZDRZXCWEF-UHFFFAOYSA-N 0 0 222.273 1.648 10 0 BDAERN CCCCC(=O)N(C)CCC(N)=S ZINC000019834502 168608630 /nfs/dbraw/zinc/60/86/30/168608630.db2.gz VXBBGIVRVBBPNI-UHFFFAOYSA-N 0 0 202.323 1.311 10 0 BDAERN Cn1nncc1-c1ccc(C=O)cc1F ZINC000128703029 350061757 /nfs/dbraw/zinc/06/17/57/350061757.db2.gz RZUUTWBAKQBHBX-UHFFFAOYSA-N 0 0 205.192 1.434 10 0 BDAERN CCC[C@H]1C[C@@H]1Nc1cc(C#N)cnn1 ZINC000397046759 350062975 /nfs/dbraw/zinc/06/29/75/350062975.db2.gz PSAHCYLCLRTIKE-UWVGGRQHSA-N 0 0 202.261 1.371 10 0 BDAERN Cc1nc2c(cnn2-c2ncccn2)c(Cl)n1 ZINC000035731011 179987900 /nfs/dbraw/zinc/98/79/00/179987900.db2.gz VJDUVQFCFCOVAX-UHFFFAOYSA-N 0 0 246.661 1.567 10 0 BDAERN CNC(=O)Nc1csc(N2CCCCC2)n1 ZINC000309152245 350107745 /nfs/dbraw/zinc/10/77/45/350107745.db2.gz YBVQPTSDNJMRNF-UHFFFAOYSA-N 0 0 240.332 1.885 10 0 BDAERN CCOC(=O)c1nc(C(F)(F)F)cnc1N ZINC000309156630 350108991 /nfs/dbraw/zinc/10/89/91/350108991.db2.gz RRKJFUSUDZZRGJ-UHFFFAOYSA-N 0 0 235.165 1.254 10 0 BDAERN Cc1nc(Oc2ccccc2)cc(=O)[nH]1 ZINC000039416459 180028008 /nfs/dbraw/zinc/02/80/08/180028008.db2.gz ONBOCYTUAHZSDV-UHFFFAOYSA-N 0 0 202.213 1.871 10 0 BDAERN Cc1nc2c([nH]1)CN[C@@H](C(F)(F)F)C2 ZINC000095761672 180067720 /nfs/dbraw/zinc/06/77/20/180067720.db2.gz JWAFHYIFMQHCOV-SSDOTTSWSA-N 0 0 205.183 1.295 10 0 BDAERN Cc1nc([C@@H](C)NCC(=O)N2CCC2)cs1 ZINC000309606104 180034935 /nfs/dbraw/zinc/03/49/35/180034935.db2.gz YQZKYXOFWPRTTO-MRVPVSSYSA-N 0 0 239.344 1.334 10 0 BDAERN Cc1nc([C@@H](N)c2sccc2C)no1 ZINC000041674648 180042951 /nfs/dbraw/zinc/04/29/51/180042951.db2.gz BDQNIAIMNDDQDR-ZETCQYMHSA-N 0 0 209.274 1.796 10 0 BDAERN Cc1nc([C@H](N)c2cc(F)ccc2F)no1 ZINC000036762185 180052496 /nfs/dbraw/zinc/05/24/96/180052496.db2.gz BTYGAOCMJVBVPM-SECBINFHSA-N 0 0 225.198 1.704 10 0 BDAERN Cc1nc([C@H](N)c2cccc(F)c2)no1 ZINC000036762298 180055104 /nfs/dbraw/zinc/05/51/04/180055104.db2.gz RHYSMTIWIHKBCU-SECBINFHSA-N 0 0 207.208 1.565 10 0 BDAERN Cc1nc2c(c(N[C@H]3CCC[C@H]3O)n1)CCCC2 ZINC000302046633 180071013 /nfs/dbraw/zinc/07/10/13/180071013.db2.gz LEGZYDCCJUFBCY-QWHCGFSZSA-N 0 0 247.342 1.989 10 0 BDAERN Cc1[nH]c2cc(-c3nccn3C)nn2c(=O)c1C ZINC000255004052 180074520 /nfs/dbraw/zinc/07/45/20/180074520.db2.gz LOSIZOYPPCGRAI-UHFFFAOYSA-N 0 0 243.270 1.452 10 0 BDAERN COC(=O)[C@@H]1c2cc(Cl)ccc2N(C)C1=O ZINC000725256204 538055230 /nfs/dbraw/zinc/05/52/30/538055230.db2.gz XGYJDPBVCYJNND-SECBINFHSA-N 0 0 239.658 1.573 10 0 BDAERN Cc1nc2cc(C[C@@H]([NH3+])C(=O)[O-])ccc2o1 ZINC000082365834 180080564 /nfs/dbraw/zinc/08/05/64/180080564.db2.gz PCPRBSRVFHECME-MRVPVSSYSA-N 0 0 220.228 1.091 10 0 BDAERN COC(=O)c1cc2n(c1C=O)CCCC2 ZINC000219865418 350143615 /nfs/dbraw/zinc/14/36/15/350143615.db2.gz RUKANEKXQXZHKH-UHFFFAOYSA-N 0 0 207.229 1.424 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)C1CC=CC1 ZINC000081589969 180110340 /nfs/dbraw/zinc/11/03/40/180110340.db2.gz BRQHVFDXHAEGOG-NSHDSACASA-N 0 0 246.314 1.504 10 0 BDAERN CC[C@H]1COCCN1c1ccnc(Cl)n1 ZINC000051849593 350161267 /nfs/dbraw/zinc/16/12/67/350161267.db2.gz XNTWFZKXJUZQNJ-QMMMGPOBSA-N 0 0 227.695 1.745 10 0 BDAERN CO[C@H](C)C(=O)C(C)=C(O)C1CCCC1 ZINC000725257422 538064099 /nfs/dbraw/zinc/06/40/99/538064099.db2.gz OWGMQJJHMZEGMZ-DTWKUNHWSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1ncc(C(=O)N[C@H]2CCO[C@@H]2C)c(C)n1 ZINC000272193554 180134112 /nfs/dbraw/zinc/13/41/12/180134112.db2.gz SGHVTVITIMCVEJ-KCJUWKMLSA-N 0 0 235.287 1.001 10 0 BDAERN CC(C)c1noc(C[C@@H](O)c2ccnn2C)n1 ZINC000725257280 538065624 /nfs/dbraw/zinc/06/56/24/538065624.db2.gz NKZRMLJOTUPPHI-SECBINFHSA-N 0 0 236.275 1.203 10 0 BDAERN Cc1ncc(-c2nc(N)ncc2F)n1C(C)C ZINC000095931275 180122114 /nfs/dbraw/zinc/12/21/14/180122114.db2.gz KMWQNZRZRKCNHX-UHFFFAOYSA-N 0 0 235.266 1.951 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCc1cccs1 ZINC000038095071 180163510 /nfs/dbraw/zinc/16/35/10/180163510.db2.gz IWPUFOMXWGSELY-UHFFFAOYSA-N 0 0 247.323 1.964 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)CC(C)C ZINC000038095083 180163776 /nfs/dbraw/zinc/16/37/76/180163776.db2.gz MRZICBJMQAMZMQ-UHFFFAOYSA-N 0 0 221.304 1.700 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCC[C@H](C)C1 ZINC000038094805 180163943 /nfs/dbraw/zinc/16/39/43/180163943.db2.gz NJIPWQGAYDWUOO-VIFPVBQESA-N 0 0 233.315 1.844 10 0 BDAERN Cc1ncc(I)cc1C=O ZINC000299889021 180164372 /nfs/dbraw/zinc/16/43/72/180164372.db2.gz CIMQCCVHEIRSHH-UHFFFAOYSA-N 0 0 247.035 1.807 10 0 BDAERN Cc1cc(NCc2ccnc(C)n2)nn1C ZINC000300929083 180192522 /nfs/dbraw/zinc/19/25/22/180192522.db2.gz VPIZYOUZLVYQDR-UHFFFAOYSA-N 0 0 217.276 1.439 10 0 BDAERN Cc1cccc([C@@H]2C[S@](=O)CCN2)c1 ZINC000070627497 350231082 /nfs/dbraw/zinc/23/10/82/350231082.db2.gz GTBKHYGYEYBMHC-FZMZJTMJSA-N 0 0 209.314 1.388 10 0 BDAERN CC(C)COCCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000075981906 350246334 /nfs/dbraw/zinc/24/63/34/350246334.db2.gz HQVWBOVVCBSKCL-WDEREUQCSA-N 0 0 228.336 1.757 10 0 BDAERN CCOC(=S)SCN(C(C)=O)C(C)=O ZINC000222869269 350254758 /nfs/dbraw/zinc/25/47/58/350254758.db2.gz VUROJQMJNDZFNY-UHFFFAOYSA-N 0 0 235.330 1.394 10 0 BDAERN O=CN1CCO[C@H](c2ccc(O)c(Cl)c2)C1 ZINC000222888624 350255325 /nfs/dbraw/zinc/25/53/25/350255325.db2.gz CVJHHQPIJZDXPM-NSHDSACASA-N 0 0 241.674 1.575 10 0 BDAERN O=C(CSCCCO)c1ccc(O)cc1 ZINC000085163990 538086765 /nfs/dbraw/zinc/08/67/65/538086765.db2.gz PTAPUUMIYQLYCH-UHFFFAOYSA-N 0 0 226.297 1.691 10 0 BDAERN Cc1nsc(N[C@@H](C)[C@H]2CCCO2)n1 ZINC000083648027 350266656 /nfs/dbraw/zinc/26/66/56/350266656.db2.gz LRFVTTJDSXDUIY-POYBYMJQSA-N 0 0 213.306 1.826 10 0 BDAERN CC[C@H]1Oc2ccc(C[NH3+])cc2C[C@@H]1C(=O)[O-] ZINC000725260521 538082628 /nfs/dbraw/zinc/08/26/28/538082628.db2.gz RIHAWCCECZDQOM-WDEREUQCSA-N 0 0 235.283 1.560 10 0 BDAERN Cc1nccn1C[C@H](O)c1ccc2c(c1)OCO2 ZINC000042253195 180269049 /nfs/dbraw/zinc/26/90/49/180269049.db2.gz BYGXLVLQXYUNBM-NSHDSACASA-N 0 0 246.266 1.654 10 0 BDAERN CC[C@@H]1Oc2cc(C[NH3+])ccc2C[C@H]1C(=O)[O-] ZINC000725260596 538083860 /nfs/dbraw/zinc/08/38/60/538083860.db2.gz UDZVOYFUZQCNAN-MNOVXSKESA-N 0 0 235.283 1.560 10 0 BDAERN CS[C@@H](C)C(=O)Nc1cccc(N)c1 ZINC000038063502 350301223 /nfs/dbraw/zinc/30/12/23/350301223.db2.gz BTHFQJLZTIJHPF-ZETCQYMHSA-N 0 0 210.302 1.959 10 0 BDAERN Cc1ncn(Cc2csc(N)n2)c1C ZINC000051927094 180289799 /nfs/dbraw/zinc/28/97/99/180289799.db2.gz LJNPTTCILVIEFX-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN CC[C@@H](C(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000038085248 350304364 /nfs/dbraw/zinc/30/43/64/350304364.db2.gz SPNSHQKJQMWQTR-BDAKNGLRSA-N 0 0 204.291 1.036 10 0 BDAERN Cc1ncnc2c1CCN(c1ccccn1)CC2 ZINC000096083920 180290931 /nfs/dbraw/zinc/29/09/31/180290931.db2.gz LINAZQXEDAXDHR-UHFFFAOYSA-N 0 0 240.310 1.785 10 0 BDAERN CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CO ZINC000038236409 350310853 /nfs/dbraw/zinc/31/08/53/350310853.db2.gz MAQDDMBCAWKSAZ-UKRRQHHQSA-N 0 0 247.338 1.805 10 0 BDAERN Cc1c(CO)nnn1[C@@H]1CCNc2ccccc21 ZINC000725263020 538088955 /nfs/dbraw/zinc/08/89/55/538088955.db2.gz DHVRMBJXHWTCIL-CYBMUJFWSA-N 0 0 244.298 1.484 10 0 BDAERN CCOC(=O)CC[C@@H](C)NC(=O)[C@H](C)COC ZINC000089881755 362953911 /nfs/dbraw/zinc/95/39/11/362953911.db2.gz AHNLFONGFGFWAS-NXEZZACHSA-N 0 0 245.319 1.117 10 0 BDAERN COC(=N)c1ccc2c(c1)OCCCO2 ZINC000037928109 350291975 /nfs/dbraw/zinc/29/19/75/350291975.db2.gz BLXQFFHAEUZYCY-UHFFFAOYSA-N 0 0 207.229 1.820 10 0 BDAERN COC(=O)c1ccc(-c2ccccn2)nc1 ZINC000038997285 350328334 /nfs/dbraw/zinc/32/83/34/350328334.db2.gz DTKMWGMTLGIQHN-UHFFFAOYSA-N 0 0 214.224 1.930 10 0 BDAERN Cc1ncsc1[C@@H](C)[NH2+][C@@H](C)C(=O)[O-] ZINC000049358014 180327085 /nfs/dbraw/zinc/32/70/85/180327085.db2.gz HNJRUMSIPVUILV-RQJHMYQMSA-N 0 0 214.290 1.575 10 0 BDAERN Cc1nn(-c2ccc(=S)[nH]n2)c(C)c1C ZINC000073665969 180328495 /nfs/dbraw/zinc/32/84/95/180328495.db2.gz ITEXEHUVWNJAGT-UHFFFAOYSA-N 0 0 220.301 1.876 10 0 BDAERN Cc1nn(C)c(C)c1NCc1csnn1 ZINC000036902060 180344259 /nfs/dbraw/zinc/34/42/59/180344259.db2.gz PTKRXMYMNXTYDC-UHFFFAOYSA-N 0 0 223.305 1.501 10 0 BDAERN Cc1nn(C)c(N(C)[C@@H](C)C(C)C)c1N ZINC000036787069 180352562 /nfs/dbraw/zinc/35/25/62/180352562.db2.gz WSBFZKLIYORLGZ-VIFPVBQESA-N 0 0 210.325 1.791 10 0 BDAERN Cc1nn(C)c(N2CCC[C@H](C)C2)c1C[NH3+] ZINC000020469596 180354580 /nfs/dbraw/zinc/35/45/80/180354580.db2.gz UHZKZHHGEIYPGM-VIFPVBQESA-N 0 0 222.336 1.424 10 0 BDAERN Cc1nn(C)c(NCc2cccnc2)c1N ZINC000036749097 180358206 /nfs/dbraw/zinc/35/82/06/180358206.db2.gz RXARYNHZGHDUHN-UHFFFAOYSA-N 0 0 217.276 1.318 10 0 BDAERN Cc1nn(C)c(NC[C@H]2CCCCO2)c1N ZINC000042813942 180358554 /nfs/dbraw/zinc/35/85/54/180358554.db2.gz QHVMQRQPYCCWKN-SECBINFHSA-N 0 0 224.308 1.292 10 0 BDAERN COC(=O)c1cc2[nH]nc(C=O)c2c(Cl)c1 ZINC000014983908 350442230 /nfs/dbraw/zinc/44/22/30/350442230.db2.gz DQKNYNAEMIORCS-UHFFFAOYSA-N 0 0 238.630 1.815 10 0 BDAERN Cc1nn(C)cc1Nc1cc(Cl)nc(N)n1 ZINC000226227351 180377673 /nfs/dbraw/zinc/37/76/73/180377673.db2.gz UEANDMGBVIAPOA-UHFFFAOYSA-N 0 0 238.682 1.498 10 0 BDAERN CC(C)n1nc(-c2cnccn2)cc1C(N)=O ZINC000409443767 350483005 /nfs/dbraw/zinc/48/30/05/350483005.db2.gz TZDWMYPNTAWPMV-UHFFFAOYSA-N 0 0 231.259 1.020 10 0 BDAERN Cc1nn(C)cc1[C@H]1NC(=O)[C@@H]2CCCCN21 ZINC000078758396 180382425 /nfs/dbraw/zinc/38/24/25/180382425.db2.gz QOAAZGKIVQMUCH-QWRGUYRKSA-N 0 0 234.303 1.552 10 0 BDAERN Cc1nn([C@H](C)c2cnn(C)c2)c(N)c1Cl ZINC000044500823 180393239 /nfs/dbraw/zinc/39/32/39/180393239.db2.gz QUGWRBBXXMWNCP-SSDOTTSWSA-N 0 0 239.710 1.770 10 0 BDAERN Cc1nn(CC[NH+](C)C)c(C)c1CCC(=O)[O-] ZINC000054433470 180388216 /nfs/dbraw/zinc/38/82/16/180388216.db2.gz QDPTVKHTAOWXCT-UHFFFAOYSA-N 0 0 239.319 1.079 10 0 BDAERN Cc1nn(CC[C@](C)([NH3+])C(=O)[O-])c(C)c1Cl ZINC000050588115 180388938 /nfs/dbraw/zinc/38/89/38/180388938.db2.gz FBQJDSCLAWYODN-JTQLQIEISA-N 0 0 245.710 1.345 10 0 BDAERN Cc1nn(CCn2ccnc2C)c(C)c1CO ZINC000049331271 180388972 /nfs/dbraw/zinc/38/89/72/180388972.db2.gz HHOUSZSNTQSVPT-UHFFFAOYSA-N 0 0 234.303 1.197 10 0 BDAERN C[C@H](C(=O)[O-])[N@@H+]1CCS[C@@H](C)[C@@H]1C ZINC000227601543 350503090 /nfs/dbraw/zinc/50/30/90/350503090.db2.gz VCOXGQRJCUHEJZ-RNJXMRFFSA-N 0 0 203.307 1.285 10 0 BDAERN Cc1nn(C[C@H]2CCCOC2)c(N)c1Cl ZINC000082581277 180390178 /nfs/dbraw/zinc/39/01/78/180390178.db2.gz HXPWZPPRWARPGQ-MRVPVSSYSA-N 0 0 229.711 1.854 10 0 BDAERN CCCN1C(=S)N=NC1C(C)(C)O ZINC000228201954 350532788 /nfs/dbraw/zinc/53/27/88/350532788.db2.gz HTCTYDLPYXQHAE-UHFFFAOYSA-N 0 0 201.295 1.204 10 0 BDAERN Cc1cccc(C2N=NC(=S)N2C)n1 ZINC000228197308 350532831 /nfs/dbraw/zinc/53/28/31/350532831.db2.gz KTECTSVBIAHCPK-UHFFFAOYSA-N 0 0 206.274 1.474 10 0 BDAERN CCOC(=O)c1nn[n-]c1[C@H]1CC[C@@H](CC)[NH2+]1 ZINC000725266591 538095333 /nfs/dbraw/zinc/09/53/33/538095333.db2.gz SDIPJAAVIHUIKN-HTQZYQBOSA-N 0 0 238.291 1.185 10 0 BDAERN Nc1ncccc1N1CCCC2(C1)OCCO2 ZINC000228386362 350540330 /nfs/dbraw/zinc/54/03/30/350540330.db2.gz LJRMXDODPAQYGT-UHFFFAOYSA-N 0 0 235.287 1.007 10 0 BDAERN CC(C)CONC(=O)c1ccc(N)cc1 ZINC000134354036 191108571 /nfs/dbraw/zinc/10/85/71/191108571.db2.gz CGPGQYZTGHSMBS-UHFFFAOYSA-N 0 0 208.261 1.586 10 0 BDAERN Cc1nnc(N)nc1/C=C\c1cccs1 ZINC000005924426 180422595 /nfs/dbraw/zinc/42/25/95/180422595.db2.gz GCQXPUXZVKWDHD-PLNGDYQASA-N 0 0 218.285 1.994 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cc[nH]c1 ZINC000725266240 538095539 /nfs/dbraw/zinc/09/55/39/538095539.db2.gz AWQHGYJHEYKDNU-UHFFFAOYSA-N 0 0 234.259 1.755 10 0 BDAERN CC[C@@H]1SCCS[C@@H]1C(N)=S ZINC000228061409 350546860 /nfs/dbraw/zinc/54/68/60/350546860.db2.gz BWJVSEUDJMQTNR-WDSKDSINSA-N 0 0 207.389 1.900 10 0 BDAERN c1nsc(NC[C@H]2CCSC2)n1 ZINC000228583206 350547428 /nfs/dbraw/zinc/54/74/28/350547428.db2.gz WXOCILHRAGVINR-ZCFIWIBFSA-N 0 0 201.320 1.703 10 0 BDAERN Cc1nnc(CSc2ncccc2N)o1 ZINC000037190975 180416462 /nfs/dbraw/zinc/41/64/62/180416462.db2.gz IBWGCHNINNZBPZ-UHFFFAOYSA-N 0 0 222.273 1.648 10 0 BDAERN Cc1nnc(CSc2ccc(N)nc2)o1 ZINC000037192588 180417923 /nfs/dbraw/zinc/41/79/23/180417923.db2.gz TZWOYEKHOOYMSO-UHFFFAOYSA-N 0 0 222.273 1.648 10 0 BDAERN C[C@@H]1SCCS[C@H]1c1noc(N)n1 ZINC000228062723 350554794 /nfs/dbraw/zinc/55/47/94/350554794.db2.gz SOHQPZKTAXEPCY-CRCLSJGQSA-N 0 0 217.319 1.561 10 0 BDAERN Cc1noc(C)c1Cn1cccc1C=O ZINC000033508925 180476885 /nfs/dbraw/zinc/47/68/85/180476885.db2.gz LEEHRPIXJDNFAC-UHFFFAOYSA-N 0 0 204.229 1.954 10 0 BDAERN COC(=O)c1cc(N)cc2[nH]c(C)cc21 ZINC000096321326 350672216 /nfs/dbraw/zinc/67/22/16/350672216.db2.gz LZMCPGYNDAEILK-UHFFFAOYSA-N 0 0 204.229 1.845 10 0 BDAERN COc1ccc2c(c1)C[C@H](O)[C@@H]([C@@H]1CCOC1)N2 ZINC000725267894 538098998 /nfs/dbraw/zinc/09/89/98/538098998.db2.gz BMQVSQZGBNIUES-BIGNPOOSSA-N 0 0 249.310 1.429 10 0 BDAERN Cc1noc(CCc2cccc(N)c2)n1 ZINC000082531899 180485399 /nfs/dbraw/zinc/48/53/99/180485399.db2.gz BMBHIKDENCFPBL-UHFFFAOYSA-N 0 0 203.245 1.745 10 0 BDAERN Cc1c(C=O)cnn1[C@H]1CCCC[C@@H]1O ZINC000054599966 350751793 /nfs/dbraw/zinc/75/17/93/350751793.db2.gz UXVFDVYDKKBHND-QWRGUYRKSA-N 0 0 208.261 1.480 10 0 BDAERN Cc1noc2ncnc(NC(C)(C)CCO)c12 ZINC000021880588 180502272 /nfs/dbraw/zinc/50/22/72/180502272.db2.gz XBZBJUXSCOBOIF-UHFFFAOYSA-N 0 0 236.275 1.499 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N[C@H](CO)C1CCC1 ZINC000617310191 350719184 /nfs/dbraw/zinc/71/91/84/350719184.db2.gz RGQUEAOARJNPQZ-YUSALJHKSA-N 0 0 225.332 1.700 10 0 BDAERN CC[N@@H+]1CCOCC[C@@H]1c1ccnnc1 ZINC000616599170 350726034 /nfs/dbraw/zinc/72/60/34/350726034.db2.gz PNXIEIVKQILEKI-LLVKDONJSA-N 0 0 207.277 1.260 10 0 BDAERN C[C@H]1[C@H]([N@H+]2C[C@H](C(=O)[O-])[C@H](C)C2)C[C@@H]1C ZINC000306673966 350820686 /nfs/dbraw/zinc/82/06/86/350820686.db2.gz OZEKHRDAUSFLQS-UNQZSWDGSA-N 0 0 211.305 1.683 10 0 BDAERN Nc1cc(N)c(Br)cc1O ZINC000238695901 350774512 /nfs/dbraw/zinc/77/45/12/350774512.db2.gz HIKODDNKOSMFPV-UHFFFAOYSA-N 0 0 203.039 1.319 10 0 BDAERN Cc1cc(N[C@@H](C)CCCO)nnc1C ZINC000302821069 191121322 /nfs/dbraw/zinc/12/13/22/191121322.db2.gz QCOHGLNPUPVYNQ-VIFPVBQESA-N 0 0 209.293 1.666 10 0 BDAERN CN1CCOC[C@H]1c1cnnc2ccccc21 ZINC000616601613 350782455 /nfs/dbraw/zinc/78/24/55/350782455.db2.gz NQWJSKJRTFJFCX-ZDUSSCGKSA-N 0 0 229.283 1.633 10 0 BDAERN OCC[N@@H+]1CCC[C@H](OC(F)(F)F)CC1 ZINC000616602360 350791186 /nfs/dbraw/zinc/79/11/86/350791186.db2.gz ZYRVPTNYWDWQCU-QMMMGPOBSA-N 0 0 227.226 1.370 10 0 BDAERN NC(=O)N1CCCC[C@@H](c2ccccc2CO)C1 ZINC000616604061 350792779 /nfs/dbraw/zinc/79/27/79/350792779.db2.gz AEOMWGSQUARLAH-LLVKDONJSA-N 0 0 248.326 1.827 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1ccncn1 ZINC000616606367 350797277 /nfs/dbraw/zinc/79/72/77/350797277.db2.gz GTXCNFDNUQGONI-JTQLQIEISA-N 0 0 221.260 1.770 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1cccnc1N ZINC000616607005 350799031 /nfs/dbraw/zinc/79/90/31/350799031.db2.gz OFQGPBICQBLBEO-JTQLQIEISA-N 0 0 235.287 1.957 10 0 BDAERN COC(=O)N1CC[C@H](OC(F)(F)F)C1 ZINC000616609784 350803737 /nfs/dbraw/zinc/80/37/37/350803737.db2.gz ASKHGZWFLQIRKM-YFKPBYRVSA-N 0 0 213.155 1.364 10 0 BDAERN CNc1cccc([C@H]2CCN(C(N)=O)C2)c1 ZINC000616610709 350806136 /nfs/dbraw/zinc/80/61/36/350806136.db2.gz BDZYIBBMSQSEMG-JTQLQIEISA-N 0 0 219.288 1.596 10 0 BDAERN NC(=O)N1CC[C@@H](c2cccc3nnccc32)C1 ZINC000616611368 350810730 /nfs/dbraw/zinc/81/07/30/350810730.db2.gz CXCBTAGIWPFNLZ-SECBINFHSA-N 0 0 242.282 1.498 10 0 BDAERN Cc1nsc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000221022791 180522168 /nfs/dbraw/zinc/52/21/68/180522168.db2.gz PGOOFDSBJLUORT-DTWKUNHWSA-N 0 0 227.333 1.810 10 0 BDAERN O[C@H](Cc1ccncc1)c1ccsn1 ZINC000306683610 350841904 /nfs/dbraw/zinc/84/19/04/350841904.db2.gz WNVZODSIZQDMME-SNVBAGLBSA-N 0 0 206.270 1.814 10 0 BDAERN NC(=O)N1CCCC[C@@H]1c1cccc(N)c1 ZINC000616615134 350845410 /nfs/dbraw/zinc/84/54/10/350845410.db2.gz QYRUMJZQAKICCL-LLVKDONJSA-N 0 0 219.288 1.875 10 0 BDAERN [NH3+]CC(=O)Nc1ccc(Br)cc1O ZINC000306695109 350846935 /nfs/dbraw/zinc/84/69/35/350846935.db2.gz UMLNIVYBAXCLKC-UHFFFAOYSA-N 0 0 245.076 1.052 10 0 BDAERN NC(=O)N1CCCC[C@H]1c1ccc(N)cc1 ZINC000616615568 350848266 /nfs/dbraw/zinc/84/82/66/350848266.db2.gz BEIULPJDIPHILQ-NSHDSACASA-N 0 0 219.288 1.875 10 0 BDAERN CS(=O)(=O)N1CCCC[C@H]1c1cnoc1 ZINC000616616359 350855035 /nfs/dbraw/zinc/85/50/35/350855035.db2.gz SKWYYLCUCSVDOV-VIFPVBQESA-N 0 0 230.289 1.161 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1cccnc1N ZINC000616616735 350855812 /nfs/dbraw/zinc/85/58/12/350855812.db2.gz OHJKLMRATMEFMC-JTQLQIEISA-N 0 0 235.287 1.957 10 0 BDAERN Cc1nonc1NC(=O)OC[C@@H]1CCCO1 ZINC000001514913 180514832 /nfs/dbraw/zinc/51/48/32/180514832.db2.gz JTYDHWZVFPCMBP-ZETCQYMHSA-N 0 0 227.220 1.106 10 0 BDAERN CCOC(=O)N1CCC[C@H](c2nnc[nH]2)C1 ZINC000616617127 350861841 /nfs/dbraw/zinc/86/18/41/350861841.db2.gz ICHIABXKDMGYIR-QMMMGPOBSA-N 0 0 224.264 1.141 10 0 BDAERN COC(=O)N1CCC[C@H](c2cn[nH]c2)C1 ZINC000616617128 350862344 /nfs/dbraw/zinc/86/23/44/350862344.db2.gz ICLFPVJPWAOSST-QMMMGPOBSA-N 0 0 209.249 1.356 10 0 BDAERN COC(=O)N1CCC[C@H](c2cnco2)C1 ZINC000616617325 350864212 /nfs/dbraw/zinc/86/42/12/350864212.db2.gz ORWIJOKUAVWBTB-QMMMGPOBSA-N 0 0 210.233 1.620 10 0 BDAERN C[C@H](CC(=O)[O-])[N@@H+]1CCO[C@H]2CCC[C@H]21 ZINC000251634101 350900321 /nfs/dbraw/zinc/90/03/21/350900321.db2.gz RKETUMWFFOTXFJ-BBBLOLIVSA-N 0 0 213.277 1.103 10 0 BDAERN O[C@H]1CCCN(c2nc(Cl)ns2)C1 ZINC000306732586 350900937 /nfs/dbraw/zinc/90/09/37/350900937.db2.gz SCMVOWQIGSZCRH-YFKPBYRVSA-N 0 0 219.697 1.153 10 0 BDAERN C[C@@H]1CC[C@]2(C[C@H]1C)[NH2+][C@H](C(=O)[O-])CS2 ZINC000251871259 350905890 /nfs/dbraw/zinc/90/58/90/350905890.db2.gz QOBBWQUFFAXKRQ-REIXXSIJSA-N 0 0 229.345 1.928 10 0 BDAERN CCOC(=O)[C@]1(O)CC[C@@H](C)C[C@H]1C ZINC000252472790 350912144 /nfs/dbraw/zinc/91/21/44/350912144.db2.gz QRWHTYUSYLGCKA-KKZNHRDASA-N 0 0 200.278 1.737 10 0 BDAERN CNc1ccccc1C1CCN(C(N)=O)CC1 ZINC000616619275 350926451 /nfs/dbraw/zinc/92/64/51/350926451.db2.gz FSIJZPCBQALAIV-UHFFFAOYSA-N 0 0 233.315 1.986 10 0 BDAERN O=C(C=C1NCCO1)c1ccc(Cl)cc1 ZINC000382631253 350931503 /nfs/dbraw/zinc/93/15/03/350931503.db2.gz CDUALQVJAGWTSB-YRNVUSSQSA-N 0 0 223.659 1.984 10 0 BDAERN C[C@H](N)c1nc([C@]2(C)CCCS2)no1 ZINC000306746258 350933806 /nfs/dbraw/zinc/93/38/06/350933806.db2.gz JUVKOVNKVUTKEN-RCOVLWMOSA-N 0 0 213.306 1.832 10 0 BDAERN C[C@@H]1CCN(C(=O)NCc2ccccc2)CC[NH2+]1 ZINC000306748982 350934455 /nfs/dbraw/zinc/93/44/55/350934455.db2.gz JYTIFTLEAWAGLB-GFCCVEGCSA-N 0 0 247.342 1.580 10 0 BDAERN Cc1nc([C@@H](O)c2ccsn2)cs1 ZINC000306715425 350876741 /nfs/dbraw/zinc/87/67/41/350876741.db2.gz YVQRPZWTRZVXGD-QMMMGPOBSA-N 0 0 212.299 1.990 10 0 BDAERN CS[C@H]1CC[C@@H]1NC(=O)C(C)(F)F ZINC000306717631 350877630 /nfs/dbraw/zinc/87/76/30/350877630.db2.gz VLSPFFLFJKDODS-WDSKDSINSA-N 0 0 209.261 1.652 10 0 BDAERN CCN(c1nccnc1Cl)[C@@H]1CCOC1 ZINC000306722599 350890358 /nfs/dbraw/zinc/89/03/58/350890358.db2.gz FXIKZBFFVZSBEO-MRVPVSSYSA-N 0 0 227.695 1.745 10 0 BDAERN CC(C)Cn1cc(N)c([C@H]2CCCO2)n1 ZINC000306726574 350896345 /nfs/dbraw/zinc/89/63/45/350896345.db2.gz MFWBFAGIWDOWHS-SNVBAGLBSA-N 0 0 209.293 1.973 10 0 BDAERN O=C([O-])[C@H](F)[C@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000251421053 350896520 /nfs/dbraw/zinc/89/65/20/350896520.db2.gz SGQSADLYODFLGP-XHNCKOQMSA-N 0 0 201.241 1.284 10 0 BDAERN O[C@H](Cc1cncs1)[C@@H]1CCCOC1 ZINC000159665425 350968963 /nfs/dbraw/zinc/96/89/63/350968963.db2.gz LJBAVQDHOSXUFV-PSASIEDQSA-N 0 0 213.302 1.473 10 0 BDAERN CC(C)[S@](=O)Nc1cnc(Cl)cn1 ZINC000306771571 351007958 /nfs/dbraw/zinc/00/79/58/351007958.db2.gz COGHXTXLRLYBSC-ZDUSSCGKSA-N 0 0 219.697 1.614 10 0 BDAERN C[C@@H](O)[C@H](C)Nc1ccnc(Cl)c1 ZINC000306758019 350971711 /nfs/dbraw/zinc/97/17/11/350971711.db2.gz NZHMUAJXUAIJKU-NKWVEPMBSA-N 0 0 200.669 1.916 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359337168 /nfs/dbraw/zinc/33/71/68/359337168.db2.gz SJGGRDYDFPDXSM-LURJTMIESA-N 0 0 200.307 1.138 10 0 BDAERN C[C@@H]1SCCN(CC(F)(F)CN)[C@H]1C ZINC000306244598 359431596 /nfs/dbraw/zinc/43/15/96/359431596.db2.gz NBVDBPRWUUMJOM-YUMQZZPRSA-N 0 0 224.320 1.406 10 0 BDAERN COC(=O)Cc1cnc(N)c(Br)c1 ZINC000306258877 359475060 /nfs/dbraw/zinc/47/50/60/359475060.db2.gz BUVSCGPRIIPKKS-UHFFFAOYSA-N 0 0 245.076 1.142 10 0 BDAERN C[C@H](O)c1nc([C@]2(C)CCCS2)no1 ZINC000306273422 359502944 /nfs/dbraw/zinc/50/29/44/359502944.db2.gz ZMRDKCHMUPLLHJ-RCOVLWMOSA-N 0 0 214.290 1.865 10 0 BDAERN C[C@@H](CO)Nc1ncc(Br)s1 ZINC000306299268 359546526 /nfs/dbraw/zinc/54/65/26/359546526.db2.gz YHPVTNBAAMFBGW-BYPYZUCNSA-N 0 0 237.122 1.698 10 0 BDAERN CN(Cc1ccccc1)C1=NC(=O)CS1 ZINC000306313498 359595366 /nfs/dbraw/zinc/59/53/66/359595366.db2.gz OPAJHEUHMOONMX-UHFFFAOYSA-N 0 0 220.297 1.748 10 0 BDAERN O=S(=O)(NO)c1cccc(Cl)c1F ZINC000306322684 359607044 /nfs/dbraw/zinc/60/70/44/359607044.db2.gz 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/nfs/dbraw/zinc/49/44/40/360494440.db2.gz WJIRHFUCXATESD-SECBINFHSA-N 0 0 206.274 1.101 10 0 BDAERN CCc1nc(-c2cncs2)ncc1N ZINC000300752688 360454822 /nfs/dbraw/zinc/45/48/22/360454822.db2.gz SEQKPOJPEDWLMA-UHFFFAOYSA-N 0 0 206.274 1.745 10 0 BDAERN Cc1ncccc1C(=O)C[C@H]1CCOC1 ZINC000306572743 360461639 /nfs/dbraw/zinc/46/16/39/360461639.db2.gz HTWRORDIAFHDEY-SNVBAGLBSA-N 0 0 205.257 1.999 10 0 BDAERN Nc1ncccc1CCc1csnn1 ZINC000306579232 360467393 /nfs/dbraw/zinc/46/73/93/360467393.db2.gz MTRSIOSQYVRSDZ-UHFFFAOYSA-N 0 0 206.274 1.301 10 0 BDAERN COC(=O)N1CCc2snc(OC)c2C1 ZINC000144554039 360530920 /nfs/dbraw/zinc/53/09/20/360530920.db2.gz JNEZFBIYSZUUEA-UHFFFAOYSA-N 0 0 228.273 1.276 10 0 BDAERN CNC(=O)CSc1nnc(Cl)c(C)c1C ZINC000300785092 360501932 /nfs/dbraw/zinc/50/19/32/360501932.db2.gz GIZQIHQJFNBFFG-UHFFFAOYSA-N 0 0 245.735 1.585 10 0 BDAERN CNC(=O)CSc1cccc(F)c1N ZINC000300782621 360502706 /nfs/dbraw/zinc/50/27/06/360502706.db2.gz GAKPAQMAHHLURZ-UHFFFAOYSA-N 0 0 214.265 1.246 10 0 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/nfs/dbraw/zinc/65/90/40/200659040.db2.gz VKJJAZRXNUOLSG-UHFFFAOYSA-N 0 0 235.287 1.169 10 0 BDAERN NC(=S)CC(=O)N1CCc2sccc2C1 ZINC000034956358 181315545 /nfs/dbraw/zinc/31/55/45/181315545.db2.gz AQWCWMFSUVQDGK-UHFFFAOYSA-N 0 0 240.353 1.309 10 0 BDAERN NC(=S)CCNC(=O)Cc1ccc(F)cc1 ZINC000041283626 181315672 /nfs/dbraw/zinc/31/56/72/181315672.db2.gz PEJSALQBFLZOND-UHFFFAOYSA-N 0 0 240.303 1.161 10 0 BDAERN NC(=O)c1sc(-c2ccncc2)nc1[O-] ZINC000144108870 181314186 /nfs/dbraw/zinc/31/41/86/181314186.db2.gz LUCNVBJSQKSYBC-UHFFFAOYSA-N 0 0 221.241 1.010 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@H]1C[C@@H](O)C1 ZINC000629073234 360857839 /nfs/dbraw/zinc/85/78/39/360857839.db2.gz RAQHRPVRKCDSHP-ZNSHCXBVSA-N 0 0 211.305 1.310 10 0 BDAERN NC(=S)CCNC(=O)Cc1cccs1 ZINC000041250015 181314769 /nfs/dbraw/zinc/31/47/69/181314769.db2.gz AEIZOTHZJURHGV-UHFFFAOYSA-N 0 0 228.342 1.083 10 0 BDAERN NC(=S)CCCn1c(=O)cnc2ccccc21 ZINC000019483114 181314890 /nfs/dbraw/zinc/31/48/90/181314890.db2.gz 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/nfs/dbraw/zinc/03/09/37/361030937.db2.gz UCKWYUQBCHKSPW-UHFFFAOYSA-N 0 0 221.134 1.801 10 0 BDAERN NC(=S)c1nccnc1NCc1ccccn1 ZINC000054396935 181323454 /nfs/dbraw/zinc/32/34/54/181323454.db2.gz HYEIUXNOFUAIQV-UHFFFAOYSA-N 0 0 245.311 1.118 10 0 BDAERN CC(C)[C@H](C)NC(=O)c1ncccc1N ZINC000157685651 361116273 /nfs/dbraw/zinc/11/62/73/361116273.db2.gz VYYNVIZOERAFKL-QMMMGPOBSA-N 0 0 207.277 1.438 10 0 BDAERN COC(=O)Nc1c(N)ccc(F)c1F ZINC000169807229 361142401 /nfs/dbraw/zinc/14/24/01/361142401.db2.gz ZPQWNVBYKYMTBE-UHFFFAOYSA-N 0 0 202.160 1.725 10 0 BDAERN Nc1ccc(OC(F)(F)F)c(CO)c1 ZINC000138702046 361126779 /nfs/dbraw/zinc/12/67/79/361126779.db2.gz WFNYZIHHBWLCPK-UHFFFAOYSA-N 0 0 207.151 1.660 10 0 BDAERN CSC[C@@H](O)c1cc(Cl)cnc1N ZINC000069943485 361174316 /nfs/dbraw/zinc/17/43/16/361174316.db2.gz RIRBLSZYBAYPDQ-SSDOTTSWSA-N 0 0 218.709 1.714 10 0 BDAERN NC(=O)c1nccc(OC(F)(F)F)c1Cl ZINC000238662932 361175318 /nfs/dbraw/zinc/17/53/18/361175318.db2.gz AQNABSCCCVQIIZ-UHFFFAOYSA-N 0 0 240.568 1.733 10 0 BDAERN OCC[C@@H]1CCN(c2ncc(Cl)cn2)C1 ZINC000162043885 361177548 /nfs/dbraw/zinc/17/75/48/361177548.db2.gz AMSRVUDATSNTQS-QMMMGPOBSA-N 0 0 227.695 1.339 10 0 BDAERN O=Cc1ccc(N2CCSC[C@H]2CO)o1 ZINC000306625430 361284828 /nfs/dbraw/zinc/28/48/28/361284828.db2.gz GSRIWSVDAJAYKF-MRVPVSSYSA-N 0 0 227.285 1.006 10 0 BDAERN O[C@@H]1CCCCN1c1ccnc(Cl)n1 ZINC000238715771 361371035 /nfs/dbraw/zinc/37/10/35/361371035.db2.gz AMPGUBDBHMQYIQ-MRVPVSSYSA-N 0 0 213.668 1.439 10 0 BDAERN Nc1cc(OC(F)(F)F)ccc1CO ZINC000238704794 361363992 /nfs/dbraw/zinc/36/39/92/361363992.db2.gz GXHLXXQGECPZPN-UHFFFAOYSA-N 0 0 207.151 1.660 10 0 BDAERN NC(=O)NC(=O)c1ccc(Br)cc1 ZINC000070045023 361384983 /nfs/dbraw/zinc/38/49/83/361384983.db2.gz MZSZJGHXZLIKCC-UHFFFAOYSA-N 0 0 243.060 1.258 10 0 BDAERN CCS(=O)(=O)Nc1ccc(C=O)cc1 ZINC000070187361 361475224 /nfs/dbraw/zinc/47/52/24/361475224.db2.gz LZGBDPFIYNWAMI-UHFFFAOYSA-N 0 0 213.258 1.261 10 0 BDAERN CC(=O)Nc1ccc(C(=O)N(C)C)s1 ZINC000070225229 361478723 /nfs/dbraw/zinc/47/87/23/361478723.db2.gz HKFSDAHAABJLJD-UHFFFAOYSA-N 0 0 212.274 1.408 10 0 BDAERN COc1cc(C(N)=O)c(OC(F)(F)F)cn1 ZINC000381566642 361481035 /nfs/dbraw/zinc/48/10/35/361481035.db2.gz SXHNXPMDKCQTPX-UHFFFAOYSA-N 0 0 236.149 1.088 10 0 BDAERN C[C@@H]1CCC[C@H]([C@H]([NH3+])CS(C)(=O)=O)C1 ZINC000070566848 361562334 /nfs/dbraw/zinc/56/23/34/361562334.db2.gz SZNJHBSYIXIURK-KXUCPTDWSA-N 0 0 219.350 1.185 10 0 BDAERN COc1cc(/C=N/N)cc(Cl)c1O ZINC000007277802 361575641 /nfs/dbraw/zinc/57/56/41/361575641.db2.gz YNRBSIFEHSOIDE-NYYWCZLTSA-N 0 0 200.625 1.347 10 0 BDAERN C[C@H]1[C@@H](CO)CCN1c1nsnc1Cl ZINC000306638344 361585898 /nfs/dbraw/zinc/58/58/98/361585898.db2.gz CDVAPCAIDRBWJB-NTSWFWBYSA-N 0 0 233.724 1.399 10 0 BDAERN Cc1ccc([C@@H]2C[S@@](=O)CCN2)s1 ZINC000070627419 361680230 /nfs/dbraw/zinc/68/02/30/361680230.db2.gz OFTZVZNYRQMUDO-ISVAXAHUSA-N 0 0 215.343 1.450 10 0 BDAERN O=S1(=O)CCN[C@H]2CCCCCC[C@H]21 ZINC000070627609 361680894 /nfs/dbraw/zinc/68/08/94/361680894.db2.gz 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COC(C)(C)CNC(=O)N[C@H](C)C(C)C ZINC000075312836 370115648 /nfs/dbraw/zinc/11/56/48/370115648.db2.gz BSXGMPGPGXFWFD-SECBINFHSA-N 0 0 216.325 1.755 10 0 BDAERN C[C@H]1C[C@H](O)CN(Cc2cncc(Cl)c2)C1 ZINC000621300291 370229770 /nfs/dbraw/zinc/22/97/70/370229770.db2.gz GIGJQEXCMYIDFC-CABZTGNLSA-N 0 0 240.734 1.938 10 0 BDAERN Cn1ccc(C[C@H](O)c2nccs2)n1 ZINC000161568997 370414147 /nfs/dbraw/zinc/41/41/47/370414147.db2.gz WPVDCTZTNPEVSX-QMMMGPOBSA-N 0 0 209.274 1.153 10 0 BDAERN NCc1nnc(CCOc2ccccc2)o1 ZINC000011585715 181505938 /nfs/dbraw/zinc/50/59/38/181505938.db2.gz HCXUKILKSSIHKX-UHFFFAOYSA-N 0 0 219.244 1.150 10 0 BDAERN COC(=O)c1c2nc[nH]c2ccc1OC ZINC000115185942 370629501 /nfs/dbraw/zinc/62/95/01/370629501.db2.gz DCPXENHBDXBDBU-UHFFFAOYSA-N 0 0 206.201 1.358 10 0 BDAERN NNC[C@@H](O)c1ccc(Br)s1 ZINC000071547555 181516750 /nfs/dbraw/zinc/51/67/50/181516750.db2.gz ZTLLYJVXOZAEEE-SCSAIBSYSA-N 0 0 237.122 1.007 10 0 BDAERN COC(=O)c1cc(C)nc(N[C@H]2C[C@H]2C)n1 ZINC000390582264 371216671 /nfs/dbraw/zinc/21/66/71/371216671.db2.gz XEFXMDMZYVPFRM-SVRRBLITSA-N 0 0 221.260 1.392 10 0 BDAERN C[C@H](Nc1cc(C#N)ncn1)[C@H]1CCCO1 ZINC000390626419 371218501 /nfs/dbraw/zinc/21/85/01/371218501.db2.gz HIZPYEUKIBDLEK-WCBMZHEXSA-N 0 0 218.260 1.328 10 0 BDAERN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000137981502 181624023 /nfs/dbraw/zinc/62/40/23/181624023.db2.gz RDTOURARQPNLFK-IONNQARKSA-N 0 0 204.229 1.288 10 0 BDAERN N[C@@H](c1ncon1)c1ccc(Cl)c(F)c1 ZINC000049808699 181629561 /nfs/dbraw/zinc/62/95/61/181629561.db2.gz JGWFBCIBPGYLCO-MRVPVSSYSA-N 0 0 227.626 1.910 10 0 BDAERN Nc1c[nH]c(C(=O)OCC2CCOCC2)c1 ZINC000052146733 181673008 /nfs/dbraw/zinc/67/30/08/181673008.db2.gz ILYKCNQZSQHUIV-UHFFFAOYSA-N 0 0 224.260 1.180 10 0 BDAERN Nc1c[nH]c(C(=O)NCCCc2ccccc2)c1 ZINC000037719463 181673120 /nfs/dbraw/zinc/67/31/20/181673120.db2.gz AZDZVPKQCKBDHF-UHFFFAOYSA-N 0 0 243.310 1.960 10 0 BDAERN Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1F ZINC000062810573 181673974 /nfs/dbraw/zinc/67/39/74/181673974.db2.gz 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Nc1nnc(-c2cc(N)ccc2Cl)o1 ZINC000082533461 181708291 /nfs/dbraw/zinc/70/82/91/181708291.db2.gz HUODHEBOYSMLQT-UHFFFAOYSA-N 0 0 210.624 1.554 10 0 BDAERN Nc1ccc(F)cc1CN1CCCCC1=O ZINC000035308631 181711748 /nfs/dbraw/zinc/71/17/48/181711748.db2.gz OPVLJADEJFTPLM-UHFFFAOYSA-N 0 0 222.263 1.920 10 0 BDAERN Nc1cccc(OCCNC(=O)C2CCC2)c1 ZINC000038079721 181747549 /nfs/dbraw/zinc/74/75/49/181747549.db2.gz HYHMAOHBVHDOAW-UHFFFAOYSA-N 0 0 234.299 1.564 10 0 BDAERN Nc1cccc(CN2C(=O)CSC2=O)c1 ZINC000019405025 181743039 /nfs/dbraw/zinc/74/30/39/181743039.db2.gz OAJSHVDVTPWILO-UHFFFAOYSA-N 0 0 222.269 1.464 10 0 BDAERN Nc1cccc(NC(=O)N2CCC(O)CC2)c1 ZINC000020555441 181746217 /nfs/dbraw/zinc/74/62/17/181746217.db2.gz UEONLCOZTBPMQK-UHFFFAOYSA-N 0 0 235.287 1.257 10 0 BDAERN Nc1ccsc1C(=O)N1CCC[C@H](CO)C1 ZINC000040305192 181767288 /nfs/dbraw/zinc/76/72/88/181767288.db2.gz ZCSPIZHZFICWNB-QMMMGPOBSA-N 0 0 240.328 1.175 10 0 BDAERN Nc1ccccc1CCn1ncccc1=O ZINC000061401840 181754854 /nfs/dbraw/zinc/75/48/54/181754854.db2.gz CPWLWJACBGRJIT-UHFFFAOYSA-N 0 0 215.256 1.068 10 0 BDAERN Nc1ccccc1NC(=O)CCCn1cccn1 ZINC000022173944 181756021 /nfs/dbraw/zinc/75/60/21/181756021.db2.gz FNVBNQRVIQKRFB-UHFFFAOYSA-N 0 0 244.298 1.884 10 0 BDAERN Nc1ccccc1Oc1ccc2nncn2n1 ZINC000073737039 181757053 /nfs/dbraw/zinc/75/70/53/181757053.db2.gz FYJRRWDRCDDHKE-UHFFFAOYSA-N 0 0 227.227 1.499 10 0 BDAERN Nc1ccccc1OCCNC(=O)c1ccco1 ZINC000032102382 181757401 /nfs/dbraw/zinc/75/74/01/181757401.db2.gz GGYSJMVYGAMNMU-UHFFFAOYSA-N 0 0 246.266 1.671 10 0 BDAERN Nc1ccccc1[C@H](O)c1ccncc1 ZINC000075601585 181758116 /nfs/dbraw/zinc/75/81/16/181758116.db2.gz UPRNOIGBHHUETE-GFCCVEGCSA-N 0 0 200.241 1.746 10 0 BDAERN Nc1ccccc1SC[C@H]1CNC(=O)O1 ZINC000020254073 181758269 /nfs/dbraw/zinc/75/82/69/181758269.db2.gz OYUIBRWCKPBUTL-SSDOTTSWSA-N 0 0 224.285 1.469 10 0 BDAERN C[C@H]1C[C@H]1C(=O)Nc1ccnc(Cl)n1 ZINC000161785306 371564204 /nfs/dbraw/zinc/56/42/04/371564204.db2.gz GLEWCJMJXYGVJU-NTSWFWBYSA-N 0 0 211.652 1.725 10 0 BDAERN Nc1nc(CCc2ccccc2)ns1 ZINC000042406865 181781418 /nfs/dbraw/zinc/78/14/18/181781418.db2.gz DELJXXGJKJGTSO-UHFFFAOYSA-N 0 0 205.286 1.906 10 0 BDAERN O=C([O-])[C@@]1(C[C@@H]2CCCCO2)CCC[NH2+]1 ZINC000215618454 371598116 /nfs/dbraw/zinc/59/81/16/371598116.db2.gz WOIUJDCGNJVEDU-ONGXEEELSA-N 0 0 213.277 1.152 10 0 BDAERN Nc1nc(C(=O)NCc2ccco2)cs1 ZINC000055176917 181779412 /nfs/dbraw/zinc/77/94/12/181779412.db2.gz CQYSIAYRJJLGJZ-UHFFFAOYSA-N 0 0 223.257 1.248 10 0 BDAERN COc1cnn(C)c1C(=O)[C@H]1CCSC1 ZINC000162156189 371619740 /nfs/dbraw/zinc/61/97/40/371619740.db2.gz YQDGBYMDWQEZEK-ZETCQYMHSA-N 0 0 226.301 1.365 10 0 BDAERN Clc1cncc2nnc(CC3CC3)n21 ZINC000162074424 371607743 /nfs/dbraw/zinc/60/77/43/371607743.db2.gz DQTHACCGJVANRD-UHFFFAOYSA-N 0 0 208.652 1.730 10 0 BDAERN CCc1nn(C)c2c1NC(=O)CCS2 ZINC000162408038 371670880 /nfs/dbraw/zinc/67/08/80/371670880.db2.gz KEFRKXPNNKBUDF-UHFFFAOYSA-N 0 0 211.290 1.417 10 0 BDAERN Nc1nccnc1N[C@H]1CCCSC1 ZINC000226260059 371630406 /nfs/dbraw/zinc/63/04/06/371630406.db2.gz GGEYBDSNVCJULL-ZETCQYMHSA-N 0 0 210.306 1.366 10 0 BDAERN CC1CCN(CC(=O)c2ccc[nH]2)CC1 ZINC000028659894 371630429 /nfs/dbraw/zinc/63/04/29/371630429.db2.gz IEPLXCMITOMDLS-UHFFFAOYSA-N 0 0 206.289 1.929 10 0 BDAERN CC[C@H]1CN=C(Nc2cnn(C)c2)S1 ZINC000230001741 371632968 /nfs/dbraw/zinc/63/29/68/371632968.db2.gz POWRLCPBQYHTQV-QMMMGPOBSA-N 0 0 210.306 1.713 10 0 BDAERN NNC(=S)NCCc1ccc(Cl)s1 ZINC000226298827 371640949 /nfs/dbraw/zinc/64/09/49/371640949.db2.gz GKJSOFYOPBFXKE-UHFFFAOYSA-N 0 0 235.765 1.282 10 0 BDAERN Nc1nc(CSc2ncccn2)cs1 ZINC000036732438 181782629 /nfs/dbraw/zinc/78/26/29/181782629.db2.gz GHZVPJGZWXYODC-UHFFFAOYSA-N 0 0 224.314 1.808 10 0 BDAERN Nc1nc(Cl)nc(Oc2ccccc2O)n1 ZINC000034064644 181784241 /nfs/dbraw/zinc/78/42/41/181784241.db2.gz GRARGPNNDYLUGL-UHFFFAOYSA-N 0 0 238.634 1.605 10 0 BDAERN CS[C@H]1CCC[C@@H]1NC(=O)C(F)F ZINC000226404148 371660447 /nfs/dbraw/zinc/66/04/47/371660447.db2.gz MXNKOVJOTHWEOY-WDSKDSINSA-N 0 0 209.261 1.652 10 0 BDAERN C[C@H](CO)Sc1ncc(Cl)cc1N ZINC000162349702 371662036 /nfs/dbraw/zinc/66/20/36/371662036.db2.gz IXRHOPUJMHKZEM-RXMQYKEDSA-N 0 0 218.709 1.790 10 0 BDAERN C[C@](O)(CO)c1ccc(Br)o1 ZINC000131903405 371710266 /nfs/dbraw/zinc/71/02/66/371710266.db2.gz CKGPRFIDHAIUQL-ZETCQYMHSA-N 0 0 221.050 1.242 10 0 BDAERN CN(c1ncc(N)s1)[C@H]1CCSC1 ZINC000226728384 371730737 /nfs/dbraw/zinc/73/07/37/371730737.db2.gz DZBBIXWHKLWSEK-LURJTMIESA-N 0 0 215.347 1.667 10 0 BDAERN C[C@H](CO)S[C@@H]1CCCCC[C@@H]1O ZINC000162613321 371730919 /nfs/dbraw/zinc/73/09/19/371730919.db2.gz BMAZZVHFWMTFBE-KXUCPTDWSA-N 0 0 204.335 1.794 10 0 BDAERN ONCc1cc2c(cc1Br)OCO2 ZINC000131987908 371732377 /nfs/dbraw/zinc/73/23/77/371732377.db2.gz IZSKDZASSZBBGB-UHFFFAOYSA-N 0 0 246.060 1.657 10 0 BDAERN COCC(=O)c1cc(N)cc(Br)c1 ZINC000226771282 371740988 /nfs/dbraw/zinc/74/09/88/371740988.db2.gz VPDYEQUHAXEGHY-UHFFFAOYSA-N 0 0 244.088 1.860 10 0 BDAERN Cc1sc([C@H]2CSCCO2)nc1N ZINC000131878195 371703379 /nfs/dbraw/zinc/70/33/79/371703379.db2.gz ZMLFUYFYFFEIIO-ZCFIWIBFSA-N 0 0 216.331 1.838 10 0 BDAERN Cc1cccc(O)c1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000627610516 371779506 /nfs/dbraw/zinc/77/95/06/371779506.db2.gz UVBQREMUENVVKE-WDEREUQCSA-N 0 0 249.310 1.686 10 0 BDAERN CN(CCCCCO)C(=O)C(F)(F)F ZINC000227092743 371783278 /nfs/dbraw/zinc/78/32/78/371783278.db2.gz GXDGIEXOJJYVKD-UHFFFAOYSA-N 0 0 213.199 1.170 10 0 BDAERN Nc1nonc1C(=O)NCCC1=CCCCC1 ZINC000049834379 181817033 /nfs/dbraw/zinc/81/70/33/181817033.db2.gz LQSJQOFUGQYOQZ-UHFFFAOYSA-N 0 0 236.275 1.272 10 0 BDAERN Nc1ncnn1C(=S)Nc1ccccc1 ZINC000026824484 181810528 /nfs/dbraw/zinc/81/05/28/181810528.db2.gz HPNAWNSQLIMXMU-UHFFFAOYSA-N 0 0 219.273 1.105 10 0 BDAERN CC(C)(Br)C(=O)Nc1ncc[nH]1 ZINC000162783161 371851255 /nfs/dbraw/zinc/85/12/55/371851255.db2.gz KAFWJHQFLQJEHC-UHFFFAOYSA-N 0 0 232.081 1.522 10 0 BDAERN Cc1cocc1C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000627694422 371854879 /nfs/dbraw/zinc/85/48/79/371854879.db2.gz SFHXBMMJEMCUFP-WPRPVWTQSA-N 0 0 223.272 1.431 10 0 BDAERN O[C@H](CNc1ccnc(Cl)n1)C(F)F ZINC000230148899 371860486 /nfs/dbraw/zinc/86/04/86/371860486.db2.gz MCLNZZIPOWKNOY-SCSAIBSYSA-N 0 0 223.610 1.168 10 0 BDAERN C[C@@H]1CCN(c2ccc(C=O)o2)C[C@@H]1O ZINC000230262752 371880876 /nfs/dbraw/zinc/88/08/76/371880876.db2.gz QIVWFFRHIWCGNF-SCZZXKLOSA-N 0 0 209.245 1.299 10 0 BDAERN CO[C@@]1(C)CCC[N@@H+]([C@@H]2CCCC2=O)C1 ZINC000230275146 371881989 /nfs/dbraw/zinc/88/19/89/371881989.db2.gz CFZROAXIYHZYRK-PWSUYJOCSA-N 0 0 211.305 1.609 10 0 BDAERN C[C@H]1CN(C2N=NC(=S)S2)[C@@H](C)CO1 ZINC000217342689 371941134 /nfs/dbraw/zinc/94/11/34/371941134.db2.gz VWSDKMLOXXPINK-WDSKDSINSA-N 0 0 231.346 1.440 10 0 BDAERN C[C@H]1CCN(c2nsnc2Cl)C[C@@H]1O ZINC000230306984 371889329 /nfs/dbraw/zinc/88/93/29/371889329.db2.gz BPBAFYOJCSNIMA-WDSKDSINSA-N 0 0 233.724 1.399 10 0 BDAERN COCc1oc(Br)nc1C ZINC000230399758 371902489 /nfs/dbraw/zinc/90/24/89/371902489.db2.gz YDICHQAJTTVZIX-UHFFFAOYSA-N 0 0 206.039 1.892 10 0 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BDAERN CNC(=O)N1CCCN(C)c2ccccc21 ZINC000257196085 384143275 /nfs/dbraw/zinc/14/32/75/384143275.db2.gz XNMYTQVCYNUOMR-UHFFFAOYSA-N 0 0 219.288 1.672 10 0 BDAERN Cc1ccnc(N[C@@H]2CCc3ncnn3C2)c1 ZINC000268310026 384173288 /nfs/dbraw/zinc/17/32/88/384173288.db2.gz JQFXVZGKWOZZQK-SNVBAGLBSA-N 0 0 229.287 1.408 10 0 BDAERN COc1nc(Cl)nc(NCC2(C)CC2)n1 ZINC000234993119 384169375 /nfs/dbraw/zinc/16/93/75/384169375.db2.gz VEEHIFYQFDMCER-UHFFFAOYSA-N 0 0 228.683 1.746 10 0 BDAERN CC(C)(C)OC(=O)c1nccc(CO)c1N ZINC000072188020 384197490 /nfs/dbraw/zinc/19/74/90/384197490.db2.gz IBLLKTDKUOPEQY-UHFFFAOYSA-N 0 0 224.260 1.111 10 0 BDAERN COC(=O)[C@@H]1CCc2ccc(C=O)c(O)c2C1 ZINC000072191375 384198244 /nfs/dbraw/zinc/19/82/44/384198244.db2.gz YESLVTYKZWXVLV-SECBINFHSA-N 0 0 234.251 1.483 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)COC(C)(C)C)C1 ZINC000335376194 384243367 /nfs/dbraw/zinc/24/33/67/384243367.db2.gz NIGINIQBWUARIS-VHSXEESVSA-N 0 0 229.320 1.031 10 0 BDAERN C[C@@H]1C[C@@H](O)CN(C(=O)C(C2CC2)C2CC2)C1 ZINC000335374780 384243730 /nfs/dbraw/zinc/24/37/30/384243730.db2.gz SNXWUGOFHBQZIE-BXKDBHETSA-N 0 0 237.343 1.652 10 0 BDAERN CC[C@H](NC(=O)[C@H](C)COC)c1ccncc1 ZINC000158643875 384255046 /nfs/dbraw/zinc/25/50/46/384255046.db2.gz YIYMSQAYYMJLNY-PWSUYJOCSA-N 0 0 236.315 1.931 10 0 BDAERN O=C(NC[C@@H]1CCCC[C@@H]1O)C1CC(F)(F)C1 ZINC000335430335 384272798 /nfs/dbraw/zinc/27/27/98/384272798.db2.gz FWFHJWSYCLUGFG-WPRPVWTQSA-N 0 0 247.285 1.699 10 0 BDAERN Cn1cc(-c2nc3ccccn3c2N)cn1 ZINC000074923663 384312526 /nfs/dbraw/zinc/31/25/26/384312526.db2.gz SPYFOGBTBUENRR-UHFFFAOYSA-N 0 0 213.244 1.317 10 0 BDAERN Cc1cnn(C)c1C[NH2+][C@@H]1CCCC[C@H]1CO ZINC000352761774 384317526 /nfs/dbraw/zinc/31/75/26/384317526.db2.gz ZIGBQENKKHBSFO-NWDGAFQWSA-N 0 0 237.347 1.369 10 0 BDAERN CCC(CC)[S@](=O)Cc1nnnn1C(C)C ZINC000108133939 384281447 /nfs/dbraw/zinc/28/14/47/384281447.db2.gz IQCWZZDJHBFTGX-INIZCTEOSA-N 0 0 244.364 1.691 10 0 BDAERN CC(C)CCC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000335471318 384289226 /nfs/dbraw/zinc/28/92/26/384289226.db2.gz CCRCPCRWRZNVHW-WDEREUQCSA-N 0 0 213.321 1.794 10 0 BDAERN CCC1(C(=O)N2CCC[C@H](O)[C@H]2C)CC1 ZINC000335472011 384289957 /nfs/dbraw/zinc/28/99/57/384289957.db2.gz DYWHVOVXLOQMLH-ZJUUUORDSA-N 0 0 211.305 1.548 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)N1Cc2ccccc2C1 ZINC000134492728 384337608 /nfs/dbraw/zinc/33/76/08/384337608.db2.gz DMNDLQBDVQIXEC-GWCFXTLKSA-N 0 0 246.310 1.889 10 0 BDAERN CSCCC(=O)N1CC[C@H]2OCCC[C@H]2C1 ZINC000120296838 384345675 /nfs/dbraw/zinc/34/56/75/384345675.db2.gz RMXZHLKQMNFMRA-WDEREUQCSA-N 0 0 243.372 1.767 10 0 BDAERN Cc1nc(CN2C[C@@H](C)C[C@H](O)C2)oc1C ZINC000335585648 384345953 /nfs/dbraw/zinc/34/59/53/384345953.db2.gz CCWBAGBTQICNDH-KWQFWETISA-N 0 0 224.304 1.494 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc[nH]c1=S ZINC000076000882 384352329 /nfs/dbraw/zinc/35/23/29/384352329.db2.gz XNPHLZZAIKHKRI-SVRRBLITSA-N 0 0 208.286 1.509 10 0 BDAERN Nc1ccc2nc(N3CCC[C@@H](O)C3)cnc2c1 ZINC000095077275 384352699 /nfs/dbraw/zinc/35/26/99/384352699.db2.gz FIRXYQAIOPVXME-SNVBAGLBSA-N 0 0 244.298 1.173 10 0 BDAERN COC[C@H]1CCCN1NC(=O)OC(C)(C)C ZINC000095076242 384353446 /nfs/dbraw/zinc/35/34/46/384353446.db2.gz RPTSOEZGAVNXSL-SECBINFHSA-N 0 0 230.308 1.537 10 0 BDAERN Cc1ccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)c(C)c1 ZINC000076099055 384358512 /nfs/dbraw/zinc/35/85/12/384358512.db2.gz YUVHMHPIKWKRJP-JQWIXIFHSA-N 0 0 246.310 1.767 10 0 BDAERN CCOc1cc(F)cc(OC(F)F)c1C(N)=O ZINC000575656747 384374634 /nfs/dbraw/zinc/37/46/34/384374634.db2.gz SAYJEJFFQLDIBQ-UHFFFAOYSA-N 0 0 249.188 1.925 10 0 BDAERN C[C@@H]1CC[C@@H]([C@H](NN)c2ccsc2)O1 ZINC000157317979 384326890 /nfs/dbraw/zinc/32/68/90/384326890.db2.gz MDRVQRRYUDRRDD-FKTZTGRPSA-N 0 0 212.318 1.820 10 0 BDAERN COc1ccnc(Br)c1C=O ZINC000095761343 384396015 /nfs/dbraw/zinc/39/60/15/384396015.db2.gz DAYRBUYSQXDFQH-UHFFFAOYSA-N 0 0 216.034 1.665 10 0 BDAERN Cn1c(CO)nnc1-c1ccc(Cl)cc1 ZINC000095883352 384404835 /nfs/dbraw/zinc/40/48/35/384404835.db2.gz VENRRBGYZSHJSH-UHFFFAOYSA-N 0 0 223.663 1.628 10 0 BDAERN OCc1cc(O)cc(F)c1OC(F)F ZINC000575659826 384406135 /nfs/dbraw/zinc/40/61/35/384406135.db2.gz QVEUXTHVZGTXMK-UHFFFAOYSA-N 0 0 208.135 1.625 10 0 BDAERN COC(=O)c1cc(NC(=O)OC(C)(C)C)on1 ZINC000095929698 384409483 /nfs/dbraw/zinc/40/94/83/384409483.db2.gz UFRXEVRHQHNSLV-UHFFFAOYSA-N 0 0 242.231 1.808 10 0 BDAERN COC(=O)N1CCc2cc(OC)c(OC)cc21 ZINC000095931372 384409791 /nfs/dbraw/zinc/40/97/91/384409791.db2.gz SMQWFIGPBOSVHA-UHFFFAOYSA-N 0 0 237.255 1.833 10 0 BDAERN CC(C)c1cc(C(=O)N[C@@H]2C[C@@H]2C)no1 ZINC000121380977 384414487 /nfs/dbraw/zinc/41/44/87/384414487.db2.gz CKHBVHUCPAISGC-JGVFFNPUSA-N 0 0 208.261 1.936 10 0 BDAERN Cc1cc(OC(F)F)c(F)c(C(N)=O)c1 ZINC000575661689 384416972 /nfs/dbraw/zinc/41/69/72/384416972.db2.gz UBMDBVUIJPODTO-UHFFFAOYSA-N 0 0 219.162 1.834 10 0 BDAERN CCO[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000120779710 384379676 /nfs/dbraw/zinc/37/96/76/384379676.db2.gz JTHIORQQBNAQRJ-OPRDCNLKSA-N 0 0 215.293 1.047 10 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ZINC000043128242 384495114 /nfs/dbraw/zinc/49/51/14/384495114.db2.gz HRQBLOARNXNLQD-RNFRBKRXSA-N 0 0 242.304 1.227 10 0 BDAERN C/C=C\C[S@@](=O)Cc1nnnn1C(C)C ZINC000255365766 384498062 /nfs/dbraw/zinc/49/80/62/384498062.db2.gz IWQYFOIKFKBDHK-FOSCPCJNSA-N 0 0 228.321 1.079 10 0 BDAERN C[C@@H]1C[C@@H](O)CN(C(=O)NC2CCCC2)C1 ZINC000334500912 384510567 /nfs/dbraw/zinc/51/05/67/384510567.db2.gz RRQFYJKZVSIIIZ-MWLCHTKSSA-N 0 0 226.320 1.341 10 0 BDAERN C[C@@H]1OCC[C@H]1Nc1ncnc2c1CCCC2 ZINC000150043717 384487515 /nfs/dbraw/zinc/48/75/15/384487515.db2.gz ATTAOQGVKHETNY-GXSJLCMTSA-N 0 0 233.315 1.945 10 0 BDAERN CO[C@]1(C(=O)N[C@H]2CC[C@@H](C)C2)CCOC1 ZINC000353415537 384516528 /nfs/dbraw/zinc/51/65/28/384516528.db2.gz FAQCCHRMKGHNPO-JFGNBEQYSA-N 0 0 227.304 1.097 10 0 BDAERN CCn1c(C)nnc1CN1CCC[C@@H](OC)C1 ZINC000170817824 384520114 /nfs/dbraw/zinc/52/01/14/384520114.db2.gz VADYCSNTLGKGBZ-LLVKDONJSA-N 0 0 238.335 1.217 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N(C)CCc2ccncc2)O1 ZINC000150999151 384532053 /nfs/dbraw/zinc/53/20/53/384532053.db2.gz LQMXHQIBIKKBPZ-YPMHNXCESA-N 0 0 248.326 1.650 10 0 BDAERN O=Cc1nnc([C@@H]2CCSC2)s1 ZINC000258228012 384546883 /nfs/dbraw/zinc/54/68/83/384546883.db2.gz ZEVODDBUDIDNNT-RXMQYKEDSA-N 0 0 200.288 1.571 10 0 BDAERN Cc1cnc(NC[C@@H]2CCC[C@@H]2O)nc1C ZINC000270673316 384546778 /nfs/dbraw/zinc/54/67/78/384546778.db2.gz AYQUMOVVCDKHDV-QWRGUYRKSA-N 0 0 221.304 1.666 10 0 BDAERN COc1cc(N2CCC(=O)CC2)cnc1OC ZINC000095803030 384554562 /nfs/dbraw/zinc/55/45/62/384554562.db2.gz GUPVSRNFVFLQBG-UHFFFAOYSA-N 0 0 236.271 1.268 10 0 BDAERN Cc1cn2nc(N[C@H]3CCO[C@H]3C)sc2n1 ZINC000270685953 384557559 /nfs/dbraw/zinc/55/75/59/384557559.db2.gz DJOWXCFMYADBHB-YUMQZZPRSA-N 0 0 238.316 1.689 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)C(C)(C)C(C)(F)F)C1 ZINC000334746166 384559607 /nfs/dbraw/zinc/55/96/07/384559607.db2.gz OHYFZHGMDIODJI-DTWKUNHWSA-N 0 0 249.301 1.897 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2COc3ccccc32)O1 ZINC000151091519 384539634 /nfs/dbraw/zinc/53/96/34/384539634.db2.gz GXARFUQQXARWFH-IRUJWGPZSA-N 0 0 247.294 1.804 10 0 BDAERN [NH3+][C@H](c1nnn[n-]1)c1ccc(Cl)c(F)c1 ZINC000049808716 384569918 /nfs/dbraw/zinc/56/99/18/384569918.db2.gz FDTYKSPBTLKLGK-ZETCQYMHSA-N 0 0 227.630 1.040 10 0 BDAERN C[C@H](NC(=O)c1c[nH]nc1C1CC1)[C@@H]1CCCO1 ZINC000184257432 384585013 /nfs/dbraw/zinc/58/50/13/384585013.db2.gz VSOOTWPETIZOON-KWQFWETISA-N 0 0 249.314 1.584 10 0 BDAERN CCn1c(C)nnc1CNC(C)(C)COC ZINC000171202993 384563985 /nfs/dbraw/zinc/56/39/85/384563985.db2.gz UDVOQXBTOOZTCO-UHFFFAOYSA-N 0 0 226.324 1.121 10 0 BDAERN COC[C@@H](C)C(=O)Nc1ccc2n[nH]cc2c1 ZINC000103372636 384610598 /nfs/dbraw/zinc/61/05/98/384610598.db2.gz IBVXEHCIPQMOIS-MRVPVSSYSA-N 0 0 233.271 1.784 10 0 BDAERN Cc1cnn(CCNC(=O)N[C@@H]2CC=CCC2)c1 ZINC000172468255 384595048 /nfs/dbraw/zinc/59/50/48/384595048.db2.gz SGZJUQBHJNJXSJ-GFCCVEGCSA-N 0 0 248.330 1.599 10 0 BDAERN CC(C)c1cc(N2C[C@@H](C)[C@H](C(N)=O)C2)ncn1 ZINC000408037021 384597048 /nfs/dbraw/zinc/59/70/48/384597048.db2.gz XPNTYLGILKMIHH-NXEZZACHSA-N 0 0 248.330 1.158 10 0 BDAERN O=Cc1cccc(CO[C@H]2CCCCO2)n1 ZINC000098180777 384602062 /nfs/dbraw/zinc/60/20/62/384602062.db2.gz DIDCECIIFFBDPF-LBPRGKRZSA-N 0 0 221.256 1.937 10 0 BDAERN CCOc1cc(C(N)=O)c(CC)cc1O ZINC000575696235 384668504 /nfs/dbraw/zinc/66/85/04/384668504.db2.gz MCEPFRCUISHTBG-UHFFFAOYSA-N 0 0 209.245 1.452 10 0 BDAERN CC1CC(C(=O)NC[C@@]2(O)CCSC2)C1 ZINC000531009575 384634618 /nfs/dbraw/zinc/63/46/18/384634618.db2.gz QJKDQRBKVOMUTN-AMUVOQDHSA-N 0 0 229.345 1.017 10 0 BDAERN S=c1[nH]c(Br)nc2nc[nH]c21 ZINC000082048860 384644367 /nfs/dbraw/zinc/64/43/67/384644367.db2.gz FAQOJEGXUUBBIW-UHFFFAOYSA-N 0 0 231.078 1.404 10 0 BDAERN Cn1c2ccccc2c2oc(C(N)=O)cc(=O)c21 ZINC000039256294 384676923 /nfs/dbraw/zinc/67/69/23/384676923.db2.gz UVESJWIYABDXET-UHFFFAOYSA-N 0 0 242.234 1.384 10 0 BDAERN COC[C@@H](O)CN(C)c1ccncc1Cl ZINC000086778418 384682134 /nfs/dbraw/zinc/68/21/34/384682134.db2.gz NUZMAXSWQOQSQP-QMMMGPOBSA-N 0 0 230.695 1.179 10 0 BDAERN CCN(C(=O)[C@H](C)COC)c1cccnc1 ZINC000104402474 384686961 /nfs/dbraw/zinc/68/69/61/384686961.db2.gz AIFVBEIQSDQSBC-SNVBAGLBSA-N 0 0 222.288 1.717 10 0 BDAERN Cc1cnn(CCNC(=O)CC2CCC2)c1 ZINC000173554124 384693072 /nfs/dbraw/zinc/69/30/72/384693072.db2.gz RDAVQGDXCFKDLR-UHFFFAOYSA-N 0 0 221.304 1.498 10 0 BDAERN O=C1NCCN[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000051924896 384705380 /nfs/dbraw/zinc/70/53/80/384705380.db2.gz RKKAPCSDNLGCTJ-SECBINFHSA-N 0 0 244.216 1.466 10 0 BDAERN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)c(C)o1 ZINC000052000801 384706617 /nfs/dbraw/zinc/70/66/17/384706617.db2.gz HCHRPHPYQCQYOJ-NWDGAFQWSA-N 0 0 237.299 1.930 10 0 BDAERN CC(F)(F)CC(=O)N[C@H]1CCCC[C@H]1O ZINC000335919454 384707373 /nfs/dbraw/zinc/70/73/73/384707373.db2.gz IDRMCWNFORJREM-JGVFFNPUSA-N 0 0 221.247 1.451 10 0 BDAERN CCCCOCc1c(C(=O)OC)cnn1C ZINC000408717429 384708176 /nfs/dbraw/zinc/70/81/76/384708176.db2.gz ZWPTVWYOVFERBQ-UHFFFAOYSA-N 0 0 226.276 1.523 10 0 BDAERN CN[C@H]1c2ccccc2S(=O)(=O)[C@@H]1C ZINC000043636238 384727378 /nfs/dbraw/zinc/72/73/78/384727378.db2.gz DLKVCOPZDNTHTK-GMSGAONNSA-N 0 0 211.286 1.123 10 0 BDAERN CSc1cc(O)c(C(N)=O)cc1F ZINC000575703492 384775851 /nfs/dbraw/zinc/77/58/51/384775851.db2.gz NGDGBRQZAUWGPL-UHFFFAOYSA-N 0 0 201.222 1.352 10 0 BDAERN C[C@H]1[C@H](N)c2cccc(Cl)c2S1(=O)=O ZINC000043636277 384729391 /nfs/dbraw/zinc/72/93/91/384729391.db2.gz PSVAHMNEXSIDKO-XNCJUZBTSA-N 0 0 231.704 1.516 10 0 BDAERN C[C@@H]1Oc2c(cccc2F)[C@H]1NC1COC1 ZINC000309954432 384740467 /nfs/dbraw/zinc/74/04/67/384740467.db2.gz HOXUZDWYALFALG-CPCISQLKSA-N 0 0 223.247 1.636 10 0 BDAERN CC(C)[C@]1(C)NC(=O)c2ccccc2NC1=O ZINC000072323945 384747937 /nfs/dbraw/zinc/74/79/37/384747937.db2.gz ZSXMRNOMQLOHCB-ZDUSSCGKSA-N 0 0 232.283 1.783 10 0 BDAERN C[C@H](NC(=O)[C@@H]1CCC[C@H]1C)c1nc[nH]n1 ZINC000300396037 384750803 /nfs/dbraw/zinc/75/08/03/384750803.db2.gz VCQMTHGYYYYDMN-HRDYMLBCSA-N 0 0 222.292 1.418 10 0 BDAERN COC[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000103356619 384763026 /nfs/dbraw/zinc/76/30/26/384763026.db2.gz UVWAJNLGIZDOQC-MRVPVSSYSA-N 0 0 236.271 1.007 10 0 BDAERN COC[C@H](C)C(=O)Nc1cccc(OC)c1 ZINC000103356020 384763478 /nfs/dbraw/zinc/76/34/78/384763478.db2.gz BZJOGJDBRAIGMD-VIFPVBQESA-N 0 0 223.272 1.916 10 0 BDAERN CC[C@@H](NC(=O)COC(C)C)C(C)C ZINC000144952408 384769912 /nfs/dbraw/zinc/76/99/12/384769912.db2.gz SJUQFPLAIABJOY-SNVBAGLBSA-N 0 0 201.310 1.962 10 0 BDAERN COC1(CC(=O)N2C[C@@H](C)C[C@H](O)C2)CCC1 ZINC000335122161 384828149 /nfs/dbraw/zinc/82/81/49/384828149.db2.gz PVAMTQRIPIYMQQ-QWRGUYRKSA-N 0 0 241.331 1.175 10 0 BDAERN CC(C)CCNC(=O)[C@H]1CC(=O)N[C@@H](C)C1 ZINC000408162338 384833024 /nfs/dbraw/zinc/83/30/24/384833024.db2.gz VUYDPCXJPXQANH-VHSXEESVSA-N 0 0 226.320 1.063 10 0 BDAERN COC[C@H](C)C(=O)NCc1ncccc1C ZINC000104567202 384834342 /nfs/dbraw/zinc/83/43/42/384834342.db2.gz FMIOVUWWYWAXST-JTQLQIEISA-N 0 0 222.288 1.289 10 0 BDAERN Cc1cnn(CCNCc2cn(C(C)C)nn2)c1 ZINC000289602050 384789842 /nfs/dbraw/zinc/78/98/42/384789842.db2.gz DJTLVCYHZGMXJA-UHFFFAOYSA-N 0 0 248.334 1.154 10 0 BDAERN COC(=O)[C@@](C)(Br)c1cnccn1 ZINC000146373006 384793259 /nfs/dbraw/zinc/79/32/59/384793259.db2.gz BVBDPYZODBYMGD-QMMMGPOBSA-N 0 0 245.076 1.260 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)CCc2ccccc2)C1 ZINC000335081049 384794936 /nfs/dbraw/zinc/79/49/36/384794936.db2.gz CBWZINUXIAKJOK-GXTWGEPZSA-N 0 0 247.338 1.849 10 0 BDAERN [NH3+][C@H](C(=O)[O-])c1c(F)cccc1Br ZINC000072196628 384812035 /nfs/dbraw/zinc/81/20/35/384812035.db2.gz VWVQGWYXNKGYEB-ZETCQYMHSA-N 0 0 248.051 1.673 10 0 BDAERN C[C@H]1C[C@@H](O)CN(c2nc3ccccc3[nH]2)C1 ZINC000335240185 384871673 /nfs/dbraw/zinc/87/16/73/384871673.db2.gz VZNVNBNYCKZDSI-VHSXEESVSA-N 0 0 231.299 1.770 10 0 BDAERN Cc1ccnc(N[C@H](CO)c2ccco2)n1 ZINC000301466575 384876354 /nfs/dbraw/zinc/87/63/54/384876354.db2.gz XNORQGHHBIMKGY-SECBINFHSA-N 0 0 219.244 1.524 10 0 BDAERN CSc1ccc(NC[C@H](C)CCO)nn1 ZINC000301465000 384876696 /nfs/dbraw/zinc/87/66/96/384876696.db2.gz LDOFZQDSMOISAF-MRVPVSSYSA-N 0 0 227.333 1.629 10 0 BDAERN Cc1ccc(F)cc1Cn1cc(C[NH3+])nn1 ZINC000163921849 384880457 /nfs/dbraw/zinc/88/04/57/384880457.db2.gz HRBAXXVUUIDBES-UHFFFAOYSA-N 0 0 220.251 1.233 10 0 BDAERN CC(=O)N1CCC[C@@H](n2cc(C)cn2)C1 ZINC000105856220 384884915 /nfs/dbraw/zinc/88/49/15/384884915.db2.gz PMZDQOMFQIZAHO-LLVKDONJSA-N 0 0 207.277 1.375 10 0 BDAERN Nc1n[nH]c2c1cnc1c(F)cc(F)cc21 ZINC000072237090 384842220 /nfs/dbraw/zinc/84/22/20/384842220.db2.gz HWXWNEWLGMHOPW-UHFFFAOYSA-N 0 0 220.182 1.972 10 0 BDAERN Nc1ccc(O)c(-c2n[nH]c(C3CC3)n2)c1 ZINC000072237595 384844783 /nfs/dbraw/zinc/84/47/83/384844783.db2.gz KAWIBDXYQJXJIG-UHFFFAOYSA-N 0 0 216.244 1.637 10 0 BDAERN CO[C@]1(C(=O)N2CCC[C@@H](C)C2)CCOC1 ZINC000335778521 384846252 /nfs/dbraw/zinc/84/62/52/384846252.db2.gz HTJYCLNBOSBGDS-ZYHUDNBSSA-N 0 0 227.304 1.050 10 0 BDAERN Cc1ccsc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084224140 384848647 /nfs/dbraw/zinc/84/86/47/384848647.db2.gz FQWKRAAVHVXFMU-NXEZZACHSA-N 0 0 239.340 1.947 10 0 BDAERN Cc1ccoc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084225889 384849383 /nfs/dbraw/zinc/84/93/83/384849383.db2.gz UTMJQSLQDFAHLW-NXEZZACHSA-N 0 0 223.272 1.479 10 0 BDAERN Cc1ccoc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084225873 384850692 /nfs/dbraw/zinc/85/06/92/384850692.db2.gz UTMJQSLQDFAHLW-UWVGGRQHSA-N 0 0 223.272 1.479 10 0 BDAERN COc1cc(Br)ccc1CCO ZINC000084284427 384856686 /nfs/dbraw/zinc/85/66/86/384856686.db2.gz MGVQTXCVWWQCRT-UHFFFAOYSA-N 0 0 231.089 1.993 10 0 BDAERN CO[C@H]1CCC[C@H]1Nc1ncnc(N)c1Cl ZINC000234820178 384869132 /nfs/dbraw/zinc/86/91/32/384869132.db2.gz LIQBMWFRKLDSOS-RQJHMYQMSA-N 0 0 242.710 1.692 10 0 BDAERN CC(C)CCO[C@H]1CCN(C(N)=O)C1 ZINC000177300459 384949768 /nfs/dbraw/zinc/94/97/68/384949768.db2.gz VVKZRBRQWHOOLU-VIFPVBQESA-N 0 0 200.282 1.202 10 0 BDAERN c1nc2n(n1)CCC[C@H]2Nc1ccccn1 ZINC000301564396 384894227 /nfs/dbraw/zinc/89/42/27/384894227.db2.gz LPNUOPPVVCLQKQ-SECBINFHSA-N 0 0 215.260 1.620 10 0 BDAERN C[C@@H]1CCO[C@@H]1c1nc(Br)no1 ZINC000156571644 384897663 /nfs/dbraw/zinc/89/76/63/384897663.db2.gz BFBWNOCWOGDILA-UHNVWZDZSA-N 0 0 233.065 1.930 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)/C=C\c1cccnc1 ZINC000255625530 384901185 /nfs/dbraw/zinc/90/11/85/384901185.db2.gz HMOXMSIQALKQSY-GKKDLHFNSA-N 0 0 246.310 1.731 10 0 BDAERN CCOC(=O)Cc1cc(OCC)cc(O)c1N ZINC000575724093 384906299 /nfs/dbraw/zinc/90/62/99/384906299.db2.gz SPLRIZDFDWEHAQ-UHFFFAOYSA-N 0 0 239.271 1.479 10 0 BDAERN CCCc1nnc(NCCCO)s1 ZINC000301655984 384906963 /nfs/dbraw/zinc/90/69/63/384906963.db2.gz ICTNMLVTDWELGY-UHFFFAOYSA-N 0 0 201.295 1.285 10 0 BDAERN CCOC(=O)Cc1c(C)ccc(OC)c1N ZINC000575725025 384910533 /nfs/dbraw/zinc/91/05/33/384910533.db2.gz QBZMPASELWEQQO-UHFFFAOYSA-N 0 0 223.272 1.691 10 0 BDAERN COc1ccc(N)c(OC(F)(F)F)c1O ZINC000575728407 384916995 /nfs/dbraw/zinc/91/69/95/384916995.db2.gz OUWXJOSKSAEYJG-UHFFFAOYSA-N 0 0 223.150 1.882 10 0 BDAERN COC(=O)Cc1ccc(OC(F)F)c(F)c1N ZINC000575728139 384917735 /nfs/dbraw/zinc/91/77/35/384917735.db2.gz BHETULUKDPFHOA-UHFFFAOYSA-N 0 0 249.188 1.725 10 0 BDAERN CO[C@@H]1CCC[C@@H](Nc2cnccn2)C1 ZINC000301796935 384919900 /nfs/dbraw/zinc/91/99/00/384919900.db2.gz UNGHAAKWIUXBHN-NXEZZACHSA-N 0 0 207.277 1.846 10 0 BDAERN COC(=O)Cc1cc(N)c(OC(F)F)cc1C ZINC000575730849 384931602 /nfs/dbraw/zinc/93/16/02/384931602.db2.gz WGBZLHJZQWUKIW-UHFFFAOYSA-N 0 0 245.225 1.894 10 0 BDAERN CC[C@@H](C)[C@H](Nc1ncc(Cl)cn1)C(N)=O ZINC000301846105 384935959 /nfs/dbraw/zinc/93/59/59/384935959.db2.gz MMBOQLBOIZCOOL-SVRRBLITSA-N 0 0 242.710 1.442 10 0 BDAERN Cc1[nH]ccc1C(=O)N[C@H]1CCCn2ncnc21 ZINC000175716624 384948568 /nfs/dbraw/zinc/94/85/68/384948568.db2.gz BBAYRUDJGUQODI-JTQLQIEISA-N 0 0 245.286 1.180 10 0 BDAERN COCCc1ccc(O[C@H](C)C(N)=O)cc1 ZINC000058053233 384983326 /nfs/dbraw/zinc/98/33/26/384983326.db2.gz YMZQBLJGSAHRSQ-SECBINFHSA-N 0 0 223.272 1.128 10 0 BDAERN Cc1c(CCC(=O)N[C@@H]2C[C@@H]2C)cnn1C ZINC000128267225 385021934 /nfs/dbraw/zinc/02/19/34/385021934.db2.gz RGHQFIXLFBZNNP-GZMMTYOYSA-N 0 0 221.304 1.186 10 0 BDAERN CS[C@H](CO)[C@@H](C)Nc1cc(C)c(C)nn1 ZINC000302344112 384989114 /nfs/dbraw/zinc/98/91/14/384989114.db2.gz XEJGFNFHUHOMAQ-NXEZZACHSA-N 0 0 241.360 1.618 10 0 BDAERN COCC[C@H](C)Nc1cc(C)c(C)nn1 ZINC000302821844 385008655 /nfs/dbraw/zinc/00/86/55/385008655.db2.gz REISJQHIIDMEHC-VIFPVBQESA-N 0 0 209.293 1.930 10 0 BDAERN O=S(=O)(c1ccccc1)[C@H]1CCCN1 ZINC000259289371 385014420 /nfs/dbraw/zinc/01/44/20/385014420.db2.gz IAIIGZLOGAXVBZ-JTQLQIEISA-N 0 0 211.286 1.170 10 0 BDAERN CCc1ccc(Cn2nnc(N)c2C)cc1 ZINC000086492004 385019128 /nfs/dbraw/zinc/01/91/28/385019128.db2.gz UOGVTNLHRULJLV-UHFFFAOYSA-N 0 0 216.288 1.779 10 0 BDAERN CC[C@@H](CSC)NC(=O)[C@H](C)COC ZINC000181251314 384963085 /nfs/dbraw/zinc/96/30/85/384963085.db2.gz BPWGJSKCIOXYNG-BDAKNGLRSA-N 0 0 219.350 1.527 10 0 BDAERN Cn1cc([C@H]2CC[N@H+](Cc3cccn3C)C2)cn1 ZINC000128538984 385047468 /nfs/dbraw/zinc/04/74/68/385047468.db2.gz ARLIKAIOLJXCLF-LBPRGKRZSA-N 0 0 244.342 1.748 10 0 BDAERN C[C@@H]1C[C@H](C(=O)Nc2ccsc2)CC(=O)N1 ZINC000408164549 385057602 /nfs/dbraw/zinc/05/76/02/385057602.db2.gz INVDIOLWNBFJLK-SFYZADRCSA-N 0 0 238.312 1.601 10 0 BDAERN CCOc1cc(C#N)cc(C(C)=O)c1C=O ZINC000575647038 385084703 /nfs/dbraw/zinc/08/47/03/385084703.db2.gz XPAQDGHVIHJBGD-UHFFFAOYSA-N 0 0 217.224 1.972 10 0 BDAERN C[C@@H](NC(=O)C=C1CCC1)[C@@H]1CCCO1 ZINC000087103287 385073354 /nfs/dbraw/zinc/07/33/54/385073354.db2.gz ROMJVJGYGRYETF-KOLCDFICSA-N 0 0 209.289 1.780 10 0 BDAERN C[C@H](NC(=O)C=C1CCC1)[C@H]1CCCO1 ZINC000087103288 385074757 /nfs/dbraw/zinc/07/47/57/385074757.db2.gz ROMJVJGYGRYETF-GXSJLCMTSA-N 0 0 209.289 1.780 10 0 BDAERN COC[C@@H](C)C(=O)Nc1cccc(CO)c1 ZINC000128819032 385074767 /nfs/dbraw/zinc/07/47/67/385074767.db2.gz XNQICXNITOTGTQ-SECBINFHSA-N 0 0 223.272 1.400 10 0 BDAERN Cc1nccc(N2CC[C@@]3(O)CCCC[C@@H]3C2)n1 ZINC000128328505 385026232 /nfs/dbraw/zinc/02/62/32/385026232.db2.gz RFGFRQCMHPFNPA-OCCSQVGLSA-N 0 0 247.342 1.916 10 0 BDAERN CC(=O)Nc1cccc(Oc2ccnc(N)n2)c1 ZINC000058825949 385027887 /nfs/dbraw/zinc/02/78/87/385027887.db2.gz HCMBVXJEPHFTIO-UHFFFAOYSA-N 0 0 244.254 1.810 10 0 BDAERN O=c1[nH]c2cc(F)ccc2n2cccc12 ZINC000059043220 385039069 /nfs/dbraw/zinc/03/90/69/385039069.db2.gz IFIFQSYLTXLZKK-UHFFFAOYSA-N 0 0 202.188 1.920 10 0 BDAERN O=c1[nH]c(=O)c2c(Br)cccc2o1 ZINC000059072713 385040772 /nfs/dbraw/zinc/04/07/72/385040772.db2.gz CNNZSIKKUZNMHS-UHFFFAOYSA-N 0 0 242.028 1.244 10 0 BDAERN C[C@@H]1CCC[C@H]1NC(=O)[C@]1(C)CCCNC1=O ZINC000407955858 385131188 /nfs/dbraw/zinc/13/11/88/385131188.db2.gz SHWASJNKHNZNJF-GIPNMCIBSA-N 0 0 238.331 1.208 10 0 BDAERN CCO[C@@]1(C(=O)NCCC2CC2)CCOC1 ZINC000401644447 385135760 /nfs/dbraw/zinc/13/57/60/385135760.db2.gz MASYVVFJTKTCMT-LBPRGKRZSA-N 0 0 227.304 1.098 10 0 BDAERN CCO[C@@]1(C(=O)N2CC[C@H](C)C2)CCOC1 ZINC000401638574 385091144 /nfs/dbraw/zinc/09/11/44/385091144.db2.gz INDXQXNGKWYLIU-JQWIXIFHSA-N 0 0 227.304 1.050 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)NCC(F)(F)F ZINC000304062423 385098528 /nfs/dbraw/zinc/09/85/28/385098528.db2.gz QNXDMDMRGFGISR-ZCFIWIBFSA-N 0 0 242.241 1.255 10 0 BDAERN Cc1nocc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000402690337 385140867 /nfs/dbraw/zinc/14/08/67/385140867.db2.gz CEJAYQVLNANJEO-VHSXEESVSA-N 0 0 224.260 1.016 10 0 BDAERN COc1cc(C(=O)N2CCC(=O)CC2)cc(C)n1 ZINC000407964390 385181516 /nfs/dbraw/zinc/18/15/16/385181516.db2.gz JCEDKVAQYIRKFG-UHFFFAOYSA-N 0 0 248.282 1.204 10 0 BDAERN CCOCC[S@@](=O)Cc1nccn1C(C)C ZINC000177120298 385183591 /nfs/dbraw/zinc/18/35/91/385183591.db2.gz GODOMYBMGIYGBW-MRXNPFEDSA-N 0 0 244.360 1.749 10 0 BDAERN Cc1cncc(CN2[C@H](C)COC[C@H]2C)c1 ZINC000189898115 385195381 /nfs/dbraw/zinc/19/53/81/385195381.db2.gz XARGVGIIXYJJGU-VXGBXAGGSA-N 0 0 220.316 1.999 10 0 BDAERN Cc1cncc(NC(=O)C(=O)N[C@@H](C)C2CC2)c1 ZINC000177199064 385197374 /nfs/dbraw/zinc/19/73/74/385197374.db2.gz GYXWWWJQHMFGEL-VIFPVBQESA-N 0 0 247.298 1.243 10 0 BDAERN 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388185289 /nfs/dbraw/zinc/18/52/89/388185289.db2.gz QXMZHZWZEWFAHJ-NQBHXWOUSA-N 0 0 241.331 1.223 10 0 BDAERN C[C@@H](CC1CC1)NS(=O)(=O)C[C@@H]1CCCO1 ZINC000171839862 388133964 /nfs/dbraw/zinc/13/39/64/388133964.db2.gz FCEOZFKASZMXKD-ONGXEEELSA-N 0 0 247.360 1.273 10 0 BDAERN Cc1cc(C(=O)N2CC[C@H](CCO)C2)ccn1 ZINC000235840720 177766140 /nfs/dbraw/zinc/76/61/40/177766140.db2.gz UAXXUQMJGUXMQD-LLVKDONJSA-N 0 0 234.299 1.235 10 0 BDAERN CO[C@]1(C(=O)Nc2cscc2C)CCOC1 ZINC000277156146 388353621 /nfs/dbraw/zinc/35/36/21/388353621.db2.gz KRNVLRWCFBTJJU-LLVKDONJSA-N 0 0 241.312 1.801 10 0 BDAERN C[C@H](O)[C@H](C)Nc1cnn(C)c1Cl ZINC000575521579 388358144 /nfs/dbraw/zinc/35/81/44/388358144.db2.gz ZREAAWSUPGCFOB-WDSKDSINSA-N 0 0 203.673 1.255 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N1CCC(O)CC1 ZINC000230169924 388362412 /nfs/dbraw/zinc/36/24/12/388362412.db2.gz MUVIGPCBZMKPEE-MWLCHTKSSA-N 0 0 211.305 1.406 10 0 BDAERN O=C(C(F)F)N1CCO[C@H]2CCCC[C@H]21 ZINC000236132536 388378441 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/nfs/dbraw/zinc/47/46/41/388474641.db2.gz KGQRIHUYGBWIDR-LDYMZIIASA-N 0 0 223.247 1.733 10 0 BDAERN C[C@@H]1OCC[C@@H]1NS(=O)(=O)c1ccccc1 ZINC000134272144 388474707 /nfs/dbraw/zinc/47/47/07/388474707.db2.gz PEYCSKPHNBVRLQ-ONGXEEELSA-N 0 0 241.312 1.142 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)c1cccnc1Cl ZINC000134249532 388474748 /nfs/dbraw/zinc/47/47/48/388474748.db2.gz PCCSQHLSCCQZDP-VXNVDRBHSA-N 0 0 240.690 1.642 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)c1ccnc(Cl)c1 ZINC000134250642 388475130 /nfs/dbraw/zinc/47/51/30/388475130.db2.gz HORSDWQISHMTHT-IONNQARKSA-N 0 0 240.690 1.642 10 0 BDAERN Cc1ccc(CC(=O)N2CCC[C@@H](O)[C@@H]2C)cc1 ZINC000296178660 388418272 /nfs/dbraw/zinc/41/82/72/388418272.db2.gz UKGPVPMVDNFPFU-GXTWGEPZSA-N 0 0 247.338 1.909 10 0 BDAERN Cc1nn(C)cc1CN1CCO[C@H]2CCCC[C@H]21 ZINC000245548982 388422895 /nfs/dbraw/zinc/42/28/95/388422895.db2.gz YONCWFMVSGVYKO-KGLIPLIRSA-N 0 0 249.358 1.872 10 0 BDAERN Cc1ccc(C)c([C@@H](C(=O)[O-])[NH+](C)C)c1 ZINC000041215897 388433743 /nfs/dbraw/zinc/43/37/43/388433743.db2.gz QZGHOXRNONXJQC-NSHDSACASA-N 0 0 207.273 1.991 10 0 BDAERN CCn1c(C)nnc1CN(C)CCC1CC1 ZINC000135285411 388489691 /nfs/dbraw/zinc/48/96/91/388489691.db2.gz JQLBINSAHWVJBZ-UHFFFAOYSA-N 0 0 222.336 1.838 10 0 BDAERN CC1CC(C(=O)N(C)CC2(O)CCOCC2)C1 ZINC000548067565 388508524 /nfs/dbraw/zinc/50/85/24/388508524.db2.gz XJIDBVMGCRCQIH-UHFFFAOYSA-N 0 0 241.331 1.032 10 0 BDAERN C[C@H](CCO)CCNC(=O)[C@@H]1CCC[C@H]1C ZINC000397889183 388508914 /nfs/dbraw/zinc/50/89/14/388508914.db2.gz RJYKVOMOJIVQLA-QJPTWQEYSA-N 0 0 227.348 1.947 10 0 BDAERN Cc1cc(C)c2cc(C(=O)N(C)C)c(N)nc2n1 ZINC000082308958 388586622 /nfs/dbraw/zinc/58/66/22/388586622.db2.gz XKNMYPBBVWCYTQ-UHFFFAOYSA-N 0 0 244.298 1.531 10 0 BDAERN Nc1nc2nc[nH]c2c(Nc2ccc(F)cc2)n1 ZINC000082308401 388587252 /nfs/dbraw/zinc/58/72/52/388587252.db2.gz PEEVHRFHTDLKBB-UHFFFAOYSA-N 0 0 244.233 1.818 10 0 BDAERN CCOCC(C)(C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000379223416 388599471 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BDAERN O=C(N[C@H]1CCCOCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000390329785 388749836 /nfs/dbraw/zinc/74/98/36/388749836.db2.gz KHRMFFYNNMTPMB-USZNOCQGSA-N 0 0 223.316 1.718 10 0 BDAERN CCOC(=O)c1ccnc(OC)c1Cl ZINC000047203119 388697125 /nfs/dbraw/zinc/69/71/25/388697125.db2.gz PGYDNAIAVGATNF-UHFFFAOYSA-N 0 0 215.636 1.920 10 0 BDAERN c1nc(CN2CCO[C@@H]3CCCC[C@H]32)co1 ZINC000249305315 388714834 /nfs/dbraw/zinc/71/48/34/388714834.db2.gz MWLALQFIFJRUAT-VXGBXAGGSA-N 0 0 222.288 1.818 10 0 BDAERN COCCOCCCCNC(=O)OC(C)C ZINC000127792905 388731898 /nfs/dbraw/zinc/73/18/98/388731898.db2.gz DERFGRYZHBTODX-UHFFFAOYSA-N 0 0 233.308 1.564 10 0 BDAERN Nc1cnc(N2CC(C(F)F)C2)s1 ZINC000575460999 388806982 /nfs/dbraw/zinc/80/69/82/388806982.db2.gz QJZQIQKCSVQRFU-UHFFFAOYSA-N 0 0 205.233 1.427 10 0 BDAERN Cn1c(Cl)ncc1[C@@H]1CC[C@@H](O)C1 ZINC000575454599 388765326 /nfs/dbraw/zinc/76/53/26/388765326.db2.gz YTWWTMKVLMFACL-RNFRBKRXSA-N 0 0 200.669 1.702 10 0 BDAERN CC(C)(NC[C@@H]1CNC(=O)O1)c1nccs1 ZINC000270008658 388789415 /nfs/dbraw/zinc/78/94/15/388789415.db2.gz XNOPBBAFJHMJOA-ZETCQYMHSA-N 0 0 241.316 1.076 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NCc1ncc[nH]1 ZINC000230172694 388819333 /nfs/dbraw/zinc/81/93/33/388819333.db2.gz JQYBMPRGBNFXLI-BDAKNGLRSA-N 0 0 207.277 1.462 10 0 BDAERN Cc1nc(NC(=O)[C@H]2CCC[C@H]2C)n[nH]1 ZINC000230171757 388819764 /nfs/dbraw/zinc/81/97/64/388819764.db2.gz OEEAKFWLWJFEDI-SVRRBLITSA-N 0 0 208.265 1.488 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H]2C[C@@H]21)c1ccc(=O)[nH]n1 ZINC000649119519 388830104 /nfs/dbraw/zinc/83/01/04/388830104.db2.gz BNDPGSCQVNMLAM-HRDYMLBCSA-N 0 0 233.271 1.101 10 0 BDAERN Cc1cc(=O)c(C(=O)N[C@@H]2CCC[C@H]3C[C@H]32)c[nH]1 ZINC000649121796 388839185 /nfs/dbraw/zinc/83/91/85/388839185.db2.gz QMOCKDWAGAJJEY-HOSYDEDBSA-N 0 0 246.310 1.602 10 0 BDAERN COC[C@@H](C)CNC(=O)N[C@@H](C)C(C)C ZINC000194666838 388864033 /nfs/dbraw/zinc/86/40/33/388864033.db2.gz GPDYPLDVBDMZJD-UWVGGRQHSA-N 0 0 216.325 1.613 10 0 BDAERN CC[C@H]1COC[C@]12[NH2+]C(C)(C)CS2 ZINC000575482766 388865335 /nfs/dbraw/zinc/86/53/35/388865335.db2.gz SVTJGLSHXKQFEO-WCBMZHEXSA-N 0 0 201.335 1.854 10 0 BDAERN OCC[C@H]1CCN(c2ccc3nccnc3n2)C1 ZINC000229350744 388845938 /nfs/dbraw/zinc/84/59/38/388845938.db2.gz VHYXFFGBSGLQNM-SNVBAGLBSA-N 0 0 244.298 1.234 10 0 BDAERN C[C@H](COCc1ccccc1)N1C(=O)CNC1=O ZINC000272136311 389030034 /nfs/dbraw/zinc/03/00/34/389030034.db2.gz LDBCCBVFXIIQEJ-SNVBAGLBSA-N 0 0 248.282 1.144 10 0 BDAERN C[C@H]1CN(c2ccccc2C(N)=S)CCO1 ZINC000020075816 132329685 /nfs/dbraw/zinc/32/96/85/132329685.db2.gz NKBHVLPHWUYBGK-VIFPVBQESA-N 0 0 236.340 1.546 10 0 BDAERN CC[C@@H]1CN(c2ccc(N)cn2)CCO1 ZINC000036769320 132342413 /nfs/dbraw/zinc/34/24/13/132342413.db2.gz UPXNNNKIAOPFOZ-SNVBAGLBSA-N 0 0 207.277 1.279 10 0 BDAERN C[C@@H]1CN(c2ccc(CO)cc2F)C[C@H](C)O1 ZINC000034956773 132337244 /nfs/dbraw/zinc/33/72/44/132337244.db2.gz RLWFUFCUUQGZOW-AOOOYVTPSA-N 0 0 239.290 1.932 10 0 BDAERN NC(=O)[C@H]1CCCCN1c1ccccc1 ZINC000095830206 132430102 /nfs/dbraw/zinc/43/01/02/132430102.db2.gz PYVIYONJCPAZFY-LLVKDONJSA-N 0 0 204.273 1.531 10 0 BDAERN COc1c(OC(C)=O)ccc2c(=O)[nH]cnc21 ZINC000504582951 533447959 /nfs/dbraw/zinc/44/79/59/533447959.db2.gz OAMUMMWLDQCGBN-UHFFFAOYSA-N 0 0 234.211 1.269 10 0 BDAERN CCc1cc(N2C[C@@H](CO)CC[C@H]2C)nc(C)n1 ZINC000302066411 132260072 /nfs/dbraw/zinc/26/00/72/132260072.db2.gz CXPCDHJBWYABQD-PWSUYJOCSA-N 0 0 249.358 1.945 10 0 BDAERN CC[C@@H]1CN(c2cc(C)c(C)nn2)CCO1 ZINC000302353398 132262975 /nfs/dbraw/zinc/26/29/75/132262975.db2.gz YOVAULXRPSFHFH-LLVKDONJSA-N 0 0 221.304 1.709 10 0 BDAERN Cc1cc(N2CCC(c3cc[nH]n3)CC2)ncn1 ZINC000110414348 132267785 /nfs/dbraw/zinc/26/77/85/132267785.db2.gz FSHVCYBUFWDMGW-UHFFFAOYSA-N 0 0 243.314 1.892 10 0 BDAERN CC(C)[C@@H]1CN(c2ccccc2)NC(=O)N1 ZINC000013759053 132292883 /nfs/dbraw/zinc/29/28/83/132292883.db2.gz ZANGYPYBJDVPLH-NSHDSACASA-N 0 0 219.288 1.745 10 0 BDAERN Cc1cc(N2CCC(=O)CC2)nc(Cl)n1 ZINC000073734809 132303548 /nfs/dbraw/zinc/30/35/48/132303548.db2.gz XNBQEFWJUDWWJG-UHFFFAOYSA-N 0 0 225.679 1.608 10 0 BDAERN CC(=O)c1ccc(C=O)c2c1NCCN2C ZINC000082286953 132310101 /nfs/dbraw/zinc/31/01/01/132310101.db2.gz NMTOZMMIHBMUFB-UHFFFAOYSA-N 0 0 218.256 1.563 10 0 BDAERN CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 ZINC000005154046 132317205 /nfs/dbraw/zinc/31/72/05/132317205.db2.gz OYYPEMISDIMYAE-UHFFFAOYSA-N 0 0 244.294 1.870 10 0 BDAERN Nc1cc(F)ccc1N1CCCCC1=O ZINC000019421845 132324972 /nfs/dbraw/zinc/32/49/72/132324972.db2.gz CCSCLFGPLDKFPL-UHFFFAOYSA-N 0 0 208.236 1.925 10 0 BDAERN C[C@H]1CCCN(c2cc(C(N)=S)ccn2)C1 ZINC000019422890 132324979 /nfs/dbraw/zinc/32/49/79/132324979.db2.gz CYCHKXAWACFOJC-VIFPVBQESA-N 0 0 235.356 1.952 10 0 BDAERN COc1ccc(OC)c(N2CCC(=O)CC2)c1 ZINC000019507739 132325800 /nfs/dbraw/zinc/32/58/00/132325800.db2.gz CFLKFPXXXLFLCW-UHFFFAOYSA-N 0 0 235.283 1.873 10 0 BDAERN Nc1ccc2c(c1)CCCN2CC(=O)NC1CC1 ZINC000019875194 132328797 /nfs/dbraw/zinc/32/87/97/132328797.db2.gz PFEPRCWIFLKYHH-UHFFFAOYSA-N 0 0 245.326 1.300 10 0 BDAERN CCN1c2ccc(N)cc2OC(C)(C)C1=O ZINC000020275361 132337818 /nfs/dbraw/zinc/33/78/18/132337818.db2.gz NPHBBFATAUSUHD-UHFFFAOYSA-N 0 0 220.272 1.793 10 0 BDAERN c1cc2c(c(N3CCOCC3)c1)NCC2 ZINC000035219708 132337949 /nfs/dbraw/zinc/33/79/49/132337949.db2.gz LEPLEPNZRCFUGC-UHFFFAOYSA-N 0 0 204.273 1.491 10 0 BDAERN CC(=O)N1CCN(c2ccc(N)c(C)c2)CC1 ZINC000035277498 132337986 /nfs/dbraw/zinc/33/79/86/132337986.db2.gz WNCWBPKMKUWPKT-UHFFFAOYSA-N 0 0 233.315 1.246 10 0 BDAERN Nc1cc2c(cc1N1CCCCC1)NC(=O)C2 ZINC000035345098 132338152 /nfs/dbraw/zinc/33/81/52/132338152.db2.gz DEWHLNSVWCYDNO-UHFFFAOYSA-N 0 0 231.299 1.754 10 0 BDAERN Nc1cccc(Cl)c1N1CCC[C@H](O)C1 ZINC000035612367 132338491 /nfs/dbraw/zinc/33/84/91/132338491.db2.gz VHSSWTSYCIILQB-QMMMGPOBSA-N 0 0 226.707 1.883 10 0 BDAERN Cc1ccc(N2CCC[C@H](O)C2)c(N)c1 ZINC000035612310 132338611 /nfs/dbraw/zinc/33/86/11/132338611.db2.gz LJDFJDAEMMRGIE-JTQLQIEISA-N 0 0 206.289 1.538 10 0 BDAERN C[C@@H]1Oc2ccccc2N(CCCCO)C1=O ZINC000035649890 132338853 /nfs/dbraw/zinc/33/88/53/132338853.db2.gz HYQRNCDLNGZEQH-JTQLQIEISA-N 0 0 235.283 1.573 10 0 BDAERN Cc1ccc(N2CCOC[C@H]2C)c(N)c1 ZINC000035774344 132339443 /nfs/dbraw/zinc/33/94/43/132339443.db2.gz GWBATNRSWBQEMT-SNVBAGLBSA-N 0 0 206.289 1.802 10 0 BDAERN CC[C@H]1CO[C@@H](C)CN1c1ncccc1N ZINC000036131842 132339949 /nfs/dbraw/zinc/33/99/49/132339949.db2.gz AMOZCRRQFTVJLR-UWVGGRQHSA-N 0 0 221.304 1.668 10 0 BDAERN C[C@@H]1CN(c2cccc(N)c2)C[C@@H](C)O1 ZINC000036720261 132342369 /nfs/dbraw/zinc/34/23/69/132342369.db2.gz RZPLKWXZHRHUFF-NXEZZACHSA-N 0 0 206.289 1.882 10 0 BDAERN Nc1cccc2c1CCN(c1ncccn1)C2 ZINC000038032997 132345803 /nfs/dbraw/zinc/34/58/03/132345803.db2.gz YNPKGBBAZXUUTQ-UHFFFAOYSA-N 0 0 226.283 1.622 10 0 BDAERN Cc1ccc(N2CCC(CO)CC2)nc1 ZINC000040453025 132347969 /nfs/dbraw/zinc/34/79/69/132347969.db2.gz KWBHEZHDIHXYGH-UHFFFAOYSA-N 0 0 206.289 1.599 10 0 BDAERN COCCN1c2ccccc2NCC1=O ZINC000041214705 132349564 /nfs/dbraw/zinc/34/95/64/132349564.db2.gz CRPNYWYEIIQDAE-UHFFFAOYSA-N 0 0 206.245 1.092 10 0 BDAERN CNC(=O)[C@@H]1CCCCN1c1ccc(N)cc1C ZINC000042420772 132351501 /nfs/dbraw/zinc/35/15/01/132351501.db2.gz XWXJHFHPBJVLDV-ZDUSSCGKSA-N 0 0 247.342 1.682 10 0 BDAERN Nc1cccc2c1N(CCn1cccn1)CCC2 ZINC000049326700 132356093 /nfs/dbraw/zinc/35/60/93/132356093.db2.gz AYUUHTIFLDXGSP-UHFFFAOYSA-N 0 0 242.326 1.918 10 0 BDAERN COC(=O)[C@@H](C)N1CC(=O)Nc2ccccc21 ZINC000049956499 132358638 /nfs/dbraw/zinc/35/86/38/132358638.db2.gz GXMYNKVTASOQKC-MRVPVSSYSA-N 0 0 234.255 1.007 10 0 BDAERN Cc1cc(N2CCCC[C@@H]2C(N)=O)ccc1CO ZINC000050583187 132359226 /nfs/dbraw/zinc/35/92/26/132359226.db2.gz XQQMTHXAXDZBIW-CYBMUJFWSA-N 0 0 248.326 1.332 10 0 BDAERN Cc1cc(N)cnc1N1CCOC[C@H]1C ZINC000052812726 132362316 /nfs/dbraw/zinc/36/23/16/132362316.db2.gz ITJWDLVEFCMTND-SECBINFHSA-N 0 0 207.277 1.197 10 0 BDAERN Cc1cc(N)cnc1N1C[C@@H](C)OC[C@@H]1C ZINC000052812730 132362345 /nfs/dbraw/zinc/36/23/45/132362345.db2.gz RVVYHNCIWBSDLY-VHSXEESVSA-N 0 0 221.304 1.586 10 0 BDAERN Cc1ccc(N)cc1N1CCC(CO)CC1 ZINC000053734826 132363651 /nfs/dbraw/zinc/36/36/51/132363651.db2.gz ZVDYTNVZJWOOMZ-UHFFFAOYSA-N 0 0 220.316 1.786 10 0 BDAERN Cc1ccc(N)cc1N1CCC[C@H](O)C1 ZINC000053734954 132363695 /nfs/dbraw/zinc/36/36/95/132363695.db2.gz XMLGUEGWXNCSRZ-NSHDSACASA-N 0 0 206.289 1.538 10 0 BDAERN O=C(c1cc[nH]n1)N1CC(=O)Nc2ccccc21 ZINC000057619800 132366142 /nfs/dbraw/zinc/36/61/42/132366142.db2.gz FORWUGYIYAWSST-UHFFFAOYSA-N 0 0 242.238 1.009 10 0 BDAERN C[C@@H]1CN(c2ncc(N)cc2Cl)C[C@@H](C)O1 ZINC000077017916 132409056 /nfs/dbraw/zinc/40/90/56/132409056.db2.gz ITBMGTAPUDKQGO-HTQZYQBOSA-N 0 0 241.722 1.931 10 0 BDAERN Cc1ccc(N2CCNC(=O)C2(C)C)c(N)c1 ZINC000104126708 132434663 /nfs/dbraw/zinc/43/46/63/132434663.db2.gz QWEUDNHEWKULOU-UHFFFAOYSA-N 0 0 233.315 1.292 10 0 BDAERN C[C@H](O)C(C)(C)NC(=O)[C@H]1CCCO[C@H]1C ZINC000408334187 133471528 /nfs/dbraw/zinc/47/15/28/133471528.db2.gz MIYWBKSYPZQJRP-GUBZILKMSA-N 0 0 229.320 1.077 10 0 BDAERN C[C@@H]1CC[C@H](NC(=O)NC[C@H](O)C(C)(C)C)C1 ZINC000408437638 133491751 /nfs/dbraw/zinc/49/17/51/133491751.db2.gz BNPUWQMKKNCURH-VWYCJHECSA-N 0 0 242.363 1.881 10 0 BDAERN CNc1ccc(C(=O)N2C[C@@H]3CCC[C@@H]32)cn1 ZINC000334475410 133630835 /nfs/dbraw/zinc/63/08/35/133630835.db2.gz MFBWQLZVHKRITC-QWRGUYRKSA-N 0 0 231.299 1.170 10 0 BDAERN C[C@H](O)C[C@H](C)NC(=O)N1CCC(C)CC1 ZINC000165188338 133634241 /nfs/dbraw/zinc/63/42/41/133634241.db2.gz HVKGAGWIFWPUTB-QWRGUYRKSA-N 0 0 228.336 1.587 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@]1(O)CCSC1 ZINC000344997963 133712083 /nfs/dbraw/zinc/71/20/83/133712083.db2.gz XFJUXKJYCVPTMZ-JFGNBEQYSA-N 0 0 243.372 1.407 10 0 BDAERN O=S(=O)(CC(F)(F)F)N1C[C@H]2CCC[C@H]21 ZINC000335749854 133891593 /nfs/dbraw/zinc/89/15/93/133891593.db2.gz BTUOLRRTCJHDAE-RNFRBKRXSA-N 0 0 243.250 1.363 10 0 BDAERN CCNC(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000335924240 134008306 /nfs/dbraw/zinc/00/83/06/134008306.db2.gz NHHIVZSXEXJPKF-ILWJIGKKSA-N 0 0 214.309 1.509 10 0 BDAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C(C)(C)C(F)F ZINC000335924119 134008436 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/nfs/dbraw/zinc/14/34/30/176143430.db2.gz PZONBSDQIAMIEA-MRTMQBJTSA-N 0 0 236.319 1.546 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N(CCO)CC1CC1 ZINC000359245696 176146614 /nfs/dbraw/zinc/14/66/14/176146614.db2.gz QPSYGFFNVCJQRY-ZYHUDNBSSA-N 0 0 225.332 1.654 10 0 BDAERN C[C@@H]1CC[N@H+](Cc2cccnc2C(=O)[O-])C1 ZINC000062753313 176175554 /nfs/dbraw/zinc/17/55/54/176175554.db2.gz ZCPAESXMJJBVRR-SECBINFHSA-N 0 0 220.272 1.622 10 0 BDAERN C[C@@H]1CC[C@@H](O)[C@H](N(C)Cc2nccn2C)C1 ZINC000062256488 176214998 /nfs/dbraw/zinc/21/49/98/176214998.db2.gz CWPHWDFGJYVYSI-IJLUTSLNSA-N 0 0 237.347 1.401 10 0 BDAERN C[C@@H]1CN(C(=O)COCC2CC2)C[C@@H](C)O1 ZINC000122261948 176247414 /nfs/dbraw/zinc/24/74/14/176247414.db2.gz UNYLVQMGAVOFIQ-NXEZZACHSA-N 0 0 227.304 1.049 10 0 BDAERN C[C@@H]1CN(C(=O)c2ccc(F)cn2)C[C@@H](C)O1 ZINC000184053454 176261012 /nfs/dbraw/zinc/26/10/12/176261012.db2.gz DRJPLZIQCRNFLS-RKDXNWHRSA-N 0 0 238.262 1.470 10 0 BDAERN C[C@@H]1CN(CC(=O)c2ccccc2)CCO1 ZINC000037332766 176284585 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/nfs/dbraw/zinc/59/98/19/176599819.db2.gz LBLIWFHEEZORHO-MFKMUULPSA-N 0 0 243.347 1.326 10 0 BDAERN C[C@H](CO)NC(=O)CCc1ccc(F)c(F)c1 ZINC000035233515 176702631 /nfs/dbraw/zinc/70/26/31/176702631.db2.gz RWHCAYLEDDZRIU-MRVPVSSYSA-N 0 0 243.253 1.394 10 0 BDAERN C[C@H](CO)Nc1ccc(N)cc1Br ZINC000043596904 176707420 /nfs/dbraw/zinc/70/74/20/176707420.db2.gz FWMRRVBFHQQDMN-ZCFIWIBFSA-N 0 0 245.120 1.824 10 0 BDAERN COCC1(C(=O)[O-])CC[NH+]([C@H](C)C(C)C)CC1 ZINC000659788086 487635287 /nfs/dbraw/zinc/63/52/87/487635287.db2.gz FZAOCPNHHJQEFR-LLVKDONJSA-N 0 0 243.347 1.844 10 0 BDAERN C[C@H](NC(=O)c1cccc(O)c1)[C@H]1CCCO1 ZINC000035735142 176818902 /nfs/dbraw/zinc/81/89/02/176818902.db2.gz ZGUSVTHRBVXORQ-JOYOIKCWSA-N 0 0 235.283 1.690 10 0 BDAERN C[C@H]([NH2+]Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000051754339 176872859 /nfs/dbraw/zinc/87/28/59/176872859.db2.gz CFTRWNHKBXESLH-QMMMGPOBSA-N 0 0 218.256 1.731 10 0 BDAERN C[C@H](Nc1ncnc(Cl)c1N)[C@@H]1CCCO1 ZINC000062362721 176939695 /nfs/dbraw/zinc/93/96/95/176939695.db2.gz HEASAIVYWOZKBB-BQBZGAKWSA-N 0 0 242.710 1.692 10 0 BDAERN C[C@H](O)C(=O)N[C@@H](C)c1cccc(Cl)c1 ZINC000136111238 176944957 /nfs/dbraw/zinc/94/49/57/176944957.db2.gz IBJHEDXSRKTNPR-YUMQZZPRSA-N 0 0 227.691 1.898 10 0 BDAERN C[C@H](O)[C@@H](N)c1nc2cc(F)ccc2s1 ZINC000037205191 177006335 /nfs/dbraw/zinc/00/63/35/177006335.db2.gz XDRFUSNWKFXIOR-SSDLBLMSSA-N 0 0 226.276 1.816 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)c1cc(Cl)ccn1 ZINC000306813307 177011299 /nfs/dbraw/zinc/01/12/99/177011299.db2.gz ASTPCECUXVEUJT-BQBZGAKWSA-N 0 0 228.679 1.234 10 0 BDAERN C[C@H](O)[C@H](C)Nc1ncncc1Cl ZINC000306492402 177012394 /nfs/dbraw/zinc/01/23/94/177012394.db2.gz XOFWCODKQZBJQY-WDSKDSINSA-N 0 0 201.657 1.311 10 0 BDAERN C[C@H](O)[C@H](N)c1nc(C2CCCC2)no1 ZINC000037756501 177012968 /nfs/dbraw/zinc/01/29/68/177012968.db2.gz SJSXWAGNMFVGGH-XPUUQOCRSA-N 0 0 211.265 1.108 10 0 BDAERN C[C@H](O)c1ccc(N2CCC[C@@H]2C(N)=O)cc1 ZINC000035631540 177017019 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/nfs/dbraw/zinc/03/07/00/177030700.db2.gz FKTIXGGTGQFJKG-CSMHCCOUSA-N 0 0 210.233 1.542 10 0 BDAERN C[C@H]([C@H]1C[C@@H]1c1ccoc1)N(O)C(N)=O ZINC000013762939 177032007 /nfs/dbraw/zinc/03/20/07/177032007.db2.gz CAYYONYYUDGTAJ-FTLITQJKSA-N 0 0 210.233 1.542 10 0 BDAERN C[C@H](c1cccc(N)c1)N(C)C(=O)[C@H]1CCCO1 ZINC000036738199 177036276 /nfs/dbraw/zinc/03/62/76/177036276.db2.gz OPNDFGOYNZEEIG-ZWNOBZJWSA-N 0 0 248.326 1.967 10 0 BDAERN C[C@H](c1ccccc1)[C@H](C(=O)[O-])[NH+](C)C ZINC000041046484 177039772 /nfs/dbraw/zinc/03/97/72/177039772.db2.gz FHMGMMLPEVANIB-MWLCHTKSSA-N 0 0 207.273 1.805 10 0 BDAERN C[C@H](c1ccccc1)c1cc(O)c(=O)[nH]n1 ZINC000095591308 177040689 /nfs/dbraw/zinc/04/06/89/177040689.db2.gz XKZZYQUOKITTMO-MRVPVSSYSA-N 0 0 216.240 1.627 10 0 BDAERN C[C@H](c1cnn(C)c1)n1ncc(Cl)c1N ZINC000044500799 177052310 /nfs/dbraw/zinc/05/23/10/177052310.db2.gz KEOVKWKETVPQNE-ZCFIWIBFSA-N 0 0 225.683 1.462 10 0 BDAERN C[C@H]1CCCN(C(=O)c2csc(N)n2)C1 ZINC000055176953 177096433 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CCCn1cc(CN[C@@H](C)c2ncc(C)o2)nn1 ZINC000714506102 712492945 /nfs/dbraw/zinc/49/29/45/712492945.db2.gz DGSIEFOQFKLZGE-JTQLQIEISA-N 0 0 249.318 1.835 10 0 BDAERN Cc1cnc([C@H](C)NC[C@H]2COC(C)(C)O2)o1 ZINC000715103183 712508826 /nfs/dbraw/zinc/50/88/26/712508826.db2.gz FMXQXXJGDONBAT-UWVGGRQHSA-N 0 0 240.303 1.785 10 0 BDAERN Cc1ccc(CN[C@@H](C)c2cn(C)nn2)nc1 ZINC000715835959 712534806 /nfs/dbraw/zinc/53/48/06/712534806.db2.gz MDONSOCTDNYOPS-JTQLQIEISA-N 0 0 231.303 1.369 10 0 BDAERN C[C@@H](N[C@H](C)c1ccco1)c1cn(C)nn1 ZINC000715888506 712540051 /nfs/dbraw/zinc/54/00/51/712540051.db2.gz FYLXDYSIFQZXCL-RKDXNWHRSA-N 0 0 220.276 1.820 10 0 BDAERN C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000716432762 712560130 /nfs/dbraw/zinc/56/01/30/712560130.db2.gz OSXGJIUFEXNSTQ-PQCBQTOFSA-N 0 0 237.343 1.508 10 0 BDAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N1CC[C@@H](CCO)C1 ZINC000716494753 712565970 /nfs/dbraw/zinc/56/59/70/712565970.db2.gz WILFXEJYXAMZGE-QNWJLWSRSA-N 0 0 237.343 1.509 10 0 BDAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NC[C@@H](O)C(C)(C)C ZINC000716520613 712566839 /nfs/dbraw/zinc/56/68/39/712566839.db2.gz MMSNGEQQUVMOSV-WTPMCQDGSA-N 0 0 239.359 1.802 10 0 BDAERN CO[C@@H](C)CN(C)C(=O)N1CCCCC1 ZINC000379833430 712615381 /nfs/dbraw/zinc/61/53/81/712615381.db2.gz ZAHBFRGIPVTTIZ-JTQLQIEISA-N 0 0 214.309 1.559 10 0 BDAERN CC(C)OCCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000717802162 712679885 /nfs/dbraw/zinc/67/98/85/712679885.db2.gz JVGRFJHEORKEMG-QWRGUYRKSA-N 0 0 229.320 1.221 10 0 BDAERN O=C(C[C@@H]1CCC2(CCC2)O1)N1CC=CCN1 ZINC000717803955 712680250 /nfs/dbraw/zinc/68/02/50/712680250.db2.gz VIWMWGGBYAIULI-NSHDSACASA-N 0 0 236.315 1.381 10 0 BDAERN O=C(C[C@H]1CCC2(CCC2)O1)N1CC=CCN1 ZINC000717803942 712680347 /nfs/dbraw/zinc/68/03/47/712680347.db2.gz VIWMWGGBYAIULI-LLVKDONJSA-N 0 0 236.315 1.381 10 0 BDAERN Cc1coc(C(=O)N2CC[C@@H](CCO)C2)c1 ZINC000718518760 712768459 /nfs/dbraw/zinc/76/84/59/712768459.db2.gz LRQNMPAGFMCTTD-JTQLQIEISA-N 0 0 223.272 1.433 10 0 BDAERN Cc1coc(C(=O)N2CCC[C@H](O)[C@H]2C)c1 ZINC000718558965 712770125 /nfs/dbraw/zinc/77/01/25/712770125.db2.gz LNRPBODMICMXHM-ZJUUUORDSA-N 0 0 223.272 1.573 10 0 BDAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1cnc2n1CCC2 ZINC000719115286 712798079 /nfs/dbraw/zinc/79/80/79/712798079.db2.gz FPAMDWCNYYIDKO-CYBMUJFWSA-N 0 0 249.314 1.268 10 0 BDAERN C[C@H](NC(=O)c1cnc(N)s1)[C@H]1CCCO1 ZINC000720182743 712828885 /nfs/dbraw/zinc/82/88/85/712828885.db2.gz HQPFKALHUZJSIB-NKWVEPMBSA-N 0 0 241.316 1.023 10 0 BDAERN CC1(C(=O)N[C@H]2CCC[C@H](O)C2)CC(F)(F)C1 ZINC000720473688 712845554 /nfs/dbraw/zinc/84/55/54/712845554.db2.gz LKEWPRTWNMKIRK-IUCAKERBSA-N 0 0 247.285 1.842 10 0 BDAERN CC1(C(=O)NC2CC(CO)C2)CC(F)(F)C1 ZINC000720484233 712847020 /nfs/dbraw/zinc/84/70/20/712847020.db2.gz XKHQOJVAMLXXGQ-UHFFFAOYSA-N 0 0 233.258 1.309 10 0 BDAERN C[C@@H](NC(=O)c1ccc(F)cc1)c1cn(C)nn1 ZINC000720521796 712848854 /nfs/dbraw/zinc/84/88/54/712848854.db2.gz HQJQJEAWPUMRKF-MRVPVSSYSA-N 0 0 248.261 1.445 10 0 BDAERN C[C@H](Nc1nccnc1Cl)c1cn(C)nn1 ZINC000720575545 712853449 /nfs/dbraw/zinc/85/34/49/712853449.db2.gz XSWGGGNXUFCHJG-LURJTMIESA-N 0 0 238.682 1.432 10 0 BDAERN C[C@H](C(=O)N1CC[C@@H](CCO)C1)[C@@H]1CCCO1 ZINC000720581862 712854102 /nfs/dbraw/zinc/85/41/02/712854102.db2.gz UZUVRWALMIGEIV-SRVKXCTJSA-N 0 0 241.331 1.032 10 0 BDAERN Cc1c(F)ncnc1N[C@@H](C)c1cn(C)nn1 ZINC000720589225 712855502 /nfs/dbraw/zinc/85/55/02/712855502.db2.gz RLOMNQUKWLWCHS-ZETCQYMHSA-N 0 0 236.254 1.226 10 0 BDAERN CC(C)[C@H]([NH2+]C[C@@H]1C[C@H]2C[C@H]2C1)C(=O)[O-] ZINC000697799412 954831358 /nfs/dbraw/zinc/83/13/58/954831358.db2.gz NRAFCCCZNAUKJH-VLEAKVRGSA-N 0 0 211.305 1.731 10 0 BDAERN C[C@@H](F)CC[NH2+]CC1(O)CCC(C(=O)[O-])CC1 ZINC000702562034 968994513 /nfs/dbraw/zinc/99/45/13/968994513.db2.gz GSBJJZWVDOEPQW-GRZMOONWSA-N 0 0 247.310 1.330 10 0 BDAERN C[C@H](O)C(C)(C)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689187009 976240116 /nfs/dbraw/zinc/24/01/16/976240116.db2.gz JQNUCTPXKHRAOM-ZETCQYMHSA-N 0 0 243.328 1.695 10 0 BDAERN CC[C@H](C)N1CC[NH+](CC2(C(=O)[O-])CC2)CC1 ZINC000691588276 976370654 /nfs/dbraw/zinc/37/06/54/976370654.db2.gz ZQEAJERVGYTPCY-NSHDSACASA-N 0 0 240.347 1.267 10 0 BDAERN CC(C)C[C@H]([NH2+][C@H]1CCOC1(C)C)C(=O)[O-] ZINC000392833754 951425972 /nfs/dbraw/zinc/42/59/72/951425972.db2.gz GZSCLYZGLGDWIW-UWVGGRQHSA-N 0 0 229.320 1.643 10 0 BDAERN CC[C@@H](C[NH2+]CCC(C)(C)C(=O)[O-])OC ZINC000395584272 972806775 /nfs/dbraw/zinc/80/67/75/972806775.db2.gz BXKSTGBZIIEZBF-VIFPVBQESA-N 0 0 217.309 1.502 10 0 BDAERN C[C@@](O)(C[NH+]1CCCCCCCC1)C(=O)[O-] ZINC000322125789 970849583 /nfs/dbraw/zinc/84/95/83/970849583.db2.gz XNBXDSQVEUILLR-GFCCVEGCSA-N 0 0 229.320 1.478 10 0 BDAERN CC[C@@](COC)([NH2+][C@@H]1C=CCCC1)C(=O)[O-] ZINC000328562242 971502541 /nfs/dbraw/zinc/50/25/41/971502541.db2.gz HONQWGSEGQHBKR-PWSUYJOCSA-N 0 0 227.304 1.565 10 0 BDAERN CC[C@](COC)([NH2+]C[C@H]1CC[C@@H](C)O1)C(=O)[O-] ZINC000328576300 971510622 /nfs/dbraw/zinc/51/06/22/971510622.db2.gz ZCSGDAZSAKVWGZ-CKYFFXLPSA-N 0 0 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SQDYBNGYIYSMTA-UHFFFAOYSA-N 0 0 237.332 1.300 10 0 BDAERN Cc1cc(Sc2ncccc2N)n(C)n1 ZINC000052308354 178219569 /nfs/dbraw/zinc/21/95/69/178219569.db2.gz JITUALMZDBURHL-UHFFFAOYSA-N 0 0 220.301 1.857 10 0 BDAERN Cc1cc(Sc2nc[nH]n2)ccc1N ZINC000035278543 178219733 /nfs/dbraw/zinc/21/97/33/178219733.db2.gz KXLQRBSYWXSHIW-UHFFFAOYSA-N 0 0 206.274 1.847 10 0 BDAERN O=C([O-])C[C@]1([NH+]2CCCC2)CCCSC1 ZINC000070821759 361772663 /nfs/dbraw/zinc/77/26/63/361772663.db2.gz BEFQVPHUZUUCLO-LLVKDONJSA-N 0 0 229.345 1.823 10 0 BDAERN COc1cccnc1N1CCCC(=O)C1 ZINC000160181214 398231660 /nfs/dbraw/zinc/23/16/60/398231660.db2.gz FXBHBGWXYKXMBW-UHFFFAOYSA-N 0 0 206.245 1.260 10 0 BDAERN COC(=O)C(F)(F)[C@@H](N)C1CCCCC1 ZINC000616568098 538938232 /nfs/dbraw/zinc/93/82/32/538938232.db2.gz CTXQEXZUOBNNCJ-QMMMGPOBSA-N 0 0 221.247 1.702 10 0 BDAERN CCOC(=O)c1nn(CC2CC2)cc1N ZINC000229723851 538940655 /nfs/dbraw/zinc/94/06/55/538940655.db2.gz HOPMEPSOXDXGTM-UHFFFAOYSA-N 0 0 209.249 1.052 10 0 BDAERN 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BDAERN Cc1ccn(-c2ncc(Cl)cc2N)n1 ZINC000148294447 345878846 /nfs/dbraw/zinc/87/88/46/345878846.db2.gz DEJRWDFPJBHIHX-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN CCc1ccccc1-n1cc(C=O)nn1 ZINC000085272220 345929302 /nfs/dbraw/zinc/92/93/02/345929302.db2.gz ABQBIHMFFGDBCA-UHFFFAOYSA-N 0 0 201.229 1.642 10 0 BDAERN C[C@@H]([C@H]1CC2CCC1CC2)S(N)(=O)=O ZINC000306948886 537919823 /nfs/dbraw/zinc/91/98/23/537919823.db2.gz USHYGAAIXYGXRD-AUXWQGHOSA-N 0 0 217.334 1.490 10 0 BDAERN NC(=S)c1ncn(Cc2ccsc2)n1 ZINC000061843441 345959214 /nfs/dbraw/zinc/95/92/14/345959214.db2.gz SWKSUZZHUBVPAB-UHFFFAOYSA-N 0 0 224.314 1.022 10 0 BDAERN Cc1cc(C(=O)c2ccn(C)n2)ccn1 ZINC000235833101 345944380 /nfs/dbraw/zinc/94/43/80/345944380.db2.gz SNYNUBLUEWZNGN-UHFFFAOYSA-N 0 0 201.229 1.355 10 0 BDAERN Cc1cc(=S)[nH]c(-c2nccn2C)n1 ZINC000235834207 345944406 /nfs/dbraw/zinc/94/44/06/345944406.db2.gz CIENLJFDIQPOBX-UHFFFAOYSA-N 0 0 206.274 1.474 10 0 BDAERN Cc1cc(N)nn1Cc1cnc(C)s1 ZINC000718906915 537930162 /nfs/dbraw/zinc/93/01/62/537930162.db2.gz PJAUJBRDOPPYCR-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN Cc1cc(C)nc(Cn2ccc(N)n2)c1 ZINC000723660721 537936698 /nfs/dbraw/zinc/93/66/98/537936698.db2.gz SSLPDEAIVYFKJD-UHFFFAOYSA-N 0 0 202.261 1.525 10 0 BDAERN Cc1ccc(N2C(=S)NC(=O)C2(C)C)cc1 ZINC000095872955 346076709 /nfs/dbraw/zinc/07/67/09/346076709.db2.gz POMQNSMAXKDWQC-UHFFFAOYSA-N 0 0 234.324 1.995 10 0 BDAERN N#Cc1ccc([N+](=O)[O-])nc1OC(F)(F)F ZINC000390502559 346084862 /nfs/dbraw/zinc/08/48/62/346084862.db2.gz UVLAQISSVAVPKU-UHFFFAOYSA-N 0 0 233.105 1.760 10 0 BDAERN Cc1ccc2cccc(O[C@H](C)C(N)=O)c2n1 ZINC000057322052 178971313 /nfs/dbraw/zinc/97/13/13/178971313.db2.gz WVQTUIGFULCUDX-SECBINFHSA-N 0 0 230.267 1.796 10 0 BDAERN CCOC(=O)c1nc2cccc(OC)n2c1C ZINC000096320937 346112390 /nfs/dbraw/zinc/11/23/90/346112390.db2.gz OZLJJVVXDFSYEZ-UHFFFAOYSA-N 0 0 234.255 1.828 10 0 BDAERN Cc1cc2cc(Br)c(=O)[nH]c2[nH]1 ZINC000096321099 346112700 /nfs/dbraw/zinc/11/27/00/346112700.db2.gz MJEQBVFJSLPZLN-UHFFFAOYSA-N 0 0 227.061 1.927 10 0 BDAERN COC(=O)Cc1cn2c(cccc2Cl)n1 ZINC000096321251 346112836 /nfs/dbraw/zinc/11/28/36/346112836.db2.gz NGJJZHJSPORQAD-UHFFFAOYSA-N 0 0 224.647 1.703 10 0 BDAERN CNCC(F)(F)Cn1ncc(Cl)c1C ZINC000685956301 537944153 /nfs/dbraw/zinc/94/41/53/537944153.db2.gz BUGGKFSVJLJFQO-UHFFFAOYSA-N 0 0 223.654 1.700 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC[C@H](C(C)C)C1 ZINC000669375576 537953997 /nfs/dbraw/zinc/95/39/97/537953997.db2.gz NQFMEDSIQSLADB-VHSXEESVSA-N 0 0 219.350 1.750 10 0 BDAERN Cc1nnc(Sc2cc(F)ncn2)o1 ZINC000150177538 346168506 /nfs/dbraw/zinc/16/85/06/346168506.db2.gz LMJZKENYVOJTHW-UHFFFAOYSA-N 0 0 212.209 1.458 10 0 BDAERN Cc1cnc(CNc2nc(N)ns2)s1 ZINC000235935587 346172330 /nfs/dbraw/zinc/17/23/30/346172330.db2.gz PNAZSCZPWTWTII-UHFFFAOYSA-N 0 0 227.318 1.497 10 0 BDAERN Cc1cnc(CN2CCCNC2=O)s1 ZINC000235931263 346172569 /nfs/dbraw/zinc/17/25/69/346172569.db2.gz ITBVIXPLRPJTJM-UHFFFAOYSA-N 0 0 211.290 1.367 10 0 BDAERN Cc1coc(Sc2ccnc(N)n2)n1 ZINC000235949692 346174089 /nfs/dbraw/zinc/17/40/89/346174089.db2.gz XFXLOIHGDFSWIE-UHFFFAOYSA-N 0 0 208.246 1.506 10 0 BDAERN CNS(=O)(=O)CC1CCC(C)(C)CC1 ZINC000669375416 537954738 /nfs/dbraw/zinc/95/47/38/537954738.db2.gz JPZNCLIPOWGOBY-UHFFFAOYSA-N 0 0 219.350 1.752 10 0 BDAERN Cc1ccc(C(=O)N2CC=CCN2)cc1 ZINC000628227379 346175415 /nfs/dbraw/zinc/17/54/15/346175415.db2.gz CWQAQQRWZKRTMI-UHFFFAOYSA-N 0 0 202.257 1.512 10 0 BDAERN Cc1cccc(OCCC(=O)N2CC=CCN2)c1 ZINC000628227975 346176175 /nfs/dbraw/zinc/17/61/75/346176175.db2.gz ZLAWVNRZQJWMEQ-UHFFFAOYSA-N 0 0 246.310 1.667 10 0 BDAERN S=C1N=NC(N2CCCOCC2)S1 ZINC000061933012 346177023 /nfs/dbraw/zinc/17/70/23/346177023.db2.gz TWWADKJQQBHQLA-UHFFFAOYSA-N 0 0 217.319 1.054 10 0 BDAERN CCCCCC[C@@H](C)S(=O)(=O)NC ZINC000669374965 537951955 /nfs/dbraw/zinc/95/19/55/537951955.db2.gz CFIDWBWUYZHQKU-SECBINFHSA-N 0 0 207.339 1.895 10 0 BDAERN Clc1nccc(N2CCCOCC2)n1 ZINC000061937971 346177713 /nfs/dbraw/zinc/17/77/13/346177713.db2.gz MDVJRLOFTOMHJL-UHFFFAOYSA-N 0 0 213.668 1.357 10 0 BDAERN CCOc1ccccc1[C@H](C)S(=O)(=O)NC ZINC000669375262 537953155 /nfs/dbraw/zinc/95/31/55/537953155.db2.gz HAIZNJSCWFTNEW-VIFPVBQESA-N 0 0 243.328 1.696 10 0 BDAERN COC1(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCC1 ZINC000300642346 346180740 /nfs/dbraw/zinc/18/07/40/346180740.db2.gz TYPRQZMEATXLQA-JGPRNRPPSA-N 0 0 223.316 1.718 10 0 BDAERN N#CNC(=O)c1ccc(Cl)nc1Cl ZINC000236043091 346186394 /nfs/dbraw/zinc/18/63/94/346186394.db2.gz HOPGVGVECNWFDV-UHFFFAOYSA-N 0 0 216.027 1.599 10 0 BDAERN O=c1cc[nH]cc1-c1nnc(Cl)s1 ZINC000236079413 346189844 /nfs/dbraw/zinc/18/98/44/346189844.db2.gz FXWCZVRRGKLDKP-UHFFFAOYSA-N 0 0 213.649 1.547 10 0 BDAERN CNS(=O)(=O)C[C@H](C)C1CCCCC1 ZINC000669375741 537955038 /nfs/dbraw/zinc/95/50/38/537955038.db2.gz SGUVLRGPAQFWMM-VIFPVBQESA-N 0 0 219.350 1.752 10 0 BDAERN Cn1ncc(Br)c1[C@H](N)C(F)F ZINC000236088096 346190840 /nfs/dbraw/zinc/19/08/40/346190840.db2.gz TULULVQDMYTNFA-BYPYZUCNSA-N 0 0 240.051 1.448 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccc(F)c(F)c1 ZINC000669375495 537955219 /nfs/dbraw/zinc/95/52/19/537955219.db2.gz LXYLKWPDFMRUSG-ZCFIWIBFSA-N 0 0 235.255 1.575 10 0 BDAERN C[C@@H](Cc1ccc(F)c(Br)c1)NN ZINC000167117831 346196105 /nfs/dbraw/zinc/19/61/05/346196105.db2.gz IOILWCUCSYGCPM-LURJTMIESA-N 0 0 247.111 1.983 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCc2c1cccc2F ZINC000669375559 537955569 /nfs/dbraw/zinc/95/55/69/537955569.db2.gz NDMJFXCDPYRMKJ-SNVBAGLBSA-N 0 0 229.276 1.362 10 0 BDAERN CNS(=O)(=O)C1[C@H](C)CCC[C@H]1C ZINC000669375537 537955654 /nfs/dbraw/zinc/95/56/54/537955654.db2.gz MSTWWJBKSQUNPT-HTQZYQBOSA-N 0 0 205.323 1.360 10 0 BDAERN Cc1cccc(=O)n1Cc1csc(N)n1 ZINC000037670320 179003202 /nfs/dbraw/zinc/00/32/02/179003202.db2.gz FNZHIODTAOGVAT-UHFFFAOYSA-N 0 0 221.285 1.244 10 0 BDAERN Cc1cccc(C(=O)CN2C(=O)CCC2=O)c1 ZINC000048022158 179003970 /nfs/dbraw/zinc/00/39/70/179003970.db2.gz XRPXCAWJDUNXEV-UHFFFAOYSA-N 0 0 231.251 1.327 10 0 BDAERN Nc1ccc(CSc2ncc[nH]2)cn1 ZINC000236364163 346232405 /nfs/dbraw/zinc/23/24/05/346232405.db2.gz NWKYZCHTCSTGOL-UHFFFAOYSA-N 0 0 206.274 1.679 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cc(F)c(C)cc1F ZINC000669375870 537958210 /nfs/dbraw/zinc/95/82/10/537958210.db2.gz XMFPCBJTBWIUPJ-SSDOTTSWSA-N 0 0 249.282 1.883 10 0 BDAERN CNS(=O)(=O)[C@@H](C)[C@@H]1CC2CCC1CC2 ZINC000669375637 537958265 /nfs/dbraw/zinc/95/82/65/537958265.db2.gz PGYRUVJEFSXQDQ-PMUOWJKOSA-N 0 0 231.361 1.750 10 0 BDAERN CC1(C)C[C@H](S(N)(=O)=O)c2ccccc2O1 ZINC000669375903 537958581 /nfs/dbraw/zinc/95/85/81/537958581.db2.gz YKJLCLAPNFSBOS-JTQLQIEISA-N 0 0 241.312 1.577 10 0 BDAERN O=c1cc[nH]n1-c1cc(F)c(F)cc1F ZINC000167263934 346224364 /nfs/dbraw/zinc/22/43/64/346224364.db2.gz RVNCUVWTRVYMMY-UHFFFAOYSA-N 0 0 214.146 1.995 10 0 BDAERN NN=c1[nH]cc(CSc2ncc[nH]2)s1 ZINC000236311717 346224712 /nfs/dbraw/zinc/22/47/12/346224712.db2.gz GAKXEEJRIQUUQW-UHFFFAOYSA-N 0 0 227.318 1.444 10 0 BDAERN COCc1c(CO)nnn1-c1ccccc1C ZINC000062244638 346226760 /nfs/dbraw/zinc/22/67/60/346226760.db2.gz MZGDWAJEEQTTDD-UHFFFAOYSA-N 0 0 233.271 1.214 10 0 BDAERN Cc1cccc(=O)n1Cc1cccc(N)c1 ZINC000037669880 179003157 /nfs/dbraw/zinc/00/31/57/179003157.db2.gz TUSBVRXIRCYDDQ-UHFFFAOYSA-N 0 0 214.268 1.787 10 0 BDAERN C[C@@H]1C[C@@H]1CNc1nc(N)nc(Cl)n1 ZINC000167386462 346244150 /nfs/dbraw/zinc/24/41/50/346244150.db2.gz NIJWKZWXGGCANY-RFZPGFLSSA-N 0 0 213.672 1.175 10 0 BDAERN O=C(c1ccc(F)cc1F)[C@@H](O)C1CC1 ZINC000236521512 346245994 /nfs/dbraw/zinc/24/59/94/346245994.db2.gz SIQMQDREFAPGIM-JTQLQIEISA-N 0 0 212.195 1.918 10 0 BDAERN O=S1(=O)CC[C@H](c2nsc(Cl)n2)C1 ZINC000167423734 346246650 /nfs/dbraw/zinc/24/66/50/346246650.db2.gz CGNUDPRREAWYGZ-BYPYZUCNSA-N 0 0 238.721 1.094 10 0 BDAERN Cc1c(Cl)[nH]c(=O)n(C[C@H]2C[C@H]2C)c1=O ZINC000167448180 346247878 /nfs/dbraw/zinc/24/78/78/346247878.db2.gz UJMXYCNQSWVHDR-IYSWYEEDSA-N 0 0 228.679 1.154 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cc(C)oc1C ZINC000669375991 537959296 /nfs/dbraw/zinc/95/92/96/537959296.db2.gz APIPJOWLJSDPST-QMMMGPOBSA-N 0 0 217.290 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Cc1nc(COc2ccccc2)cc(=O)[nH]1 ZINC000041391655 350175635 /nfs/dbraw/zinc/17/56/35/350175635.db2.gz QAIBKFRMXRXFDO-UHFFFAOYSA-N 0 0 216.240 1.657 10 0 BDAERN CCOC(=O)C[C@@H](C(C)=O)C(=O)C(C)C ZINC000220566924 350176786 /nfs/dbraw/zinc/17/67/86/350176786.db2.gz ZWFMOGNZDLZBJD-VIFPVBQESA-N 0 0 214.261 1.370 10 0 BDAERN Cc1cc(N[C@H](C)CC(N)=O)nc(Cl)n1 ZINC000220586487 350177989 /nfs/dbraw/zinc/17/79/89/350177989.db2.gz ITCJOXPTFFVASH-RXMQYKEDSA-N 0 0 228.683 1.114 10 0 BDAERN Cc1nc2sccn2c1C[NH2+][C@H](C)C(=O)[O-] ZINC000049356955 180116732 /nfs/dbraw/zinc/11/67/32/180116732.db2.gz PVULGGPKZAIWJV-SSDOTTSWSA-N 0 0 239.300 1.267 10 0 BDAERN Cc1nc2sccn2c1CNCc1nc[nH]n1 ZINC000037919741 180117516 /nfs/dbraw/zinc/11/75/16/180117516.db2.gz XRVMNBQBCSUQFV-UHFFFAOYSA-N 0 0 248.315 1.112 10 0 BDAERN Cc1nc[nH]c1CN[C@@H](C)c1ccccn1 ZINC000054794057 180121240 /nfs/dbraw/zinc/12/12/40/180121240.db2.gz CZNYSOHWZHANES-VIFPVBQESA-N 0 0 216.288 1.964 10 0 BDAERN CC(C)Cc1noc(CC(=O)c2ccnn2C)n1 ZINC000725257412 538062875 /nfs/dbraw/zinc/06/28/75/538062875.db2.gz OJMQFJZHWGSOPQ-UHFFFAOYSA-N 0 0 248.286 1.427 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)[C@@H](C)C1CC1 ZINC000038095178 180163994 /nfs/dbraw/zinc/16/39/94/180163994.db2.gz IKLOTCTUSOQXMU-VIFPVBQESA-N 0 0 233.315 1.843 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H]1CC1(C)C ZINC000045115100 180164107 /nfs/dbraw/zinc/16/41/07/180164107.db2.gz DOKZSXOYXRSYRM-SNVBAGLBSA-N 0 0 219.288 1.501 10 0 BDAERN Cc1ncc([C@@H]2NC(=O)[C@H]3CCCCN32)cn1 ZINC000329595353 180174633 /nfs/dbraw/zinc/17/46/33/180174633.db2.gz BTOXKCMXLVKHOP-GHMZBOCLSA-N 0 0 232.287 1.608 10 0 BDAERN Cc1n[nH]cc1CNCc1ccnc(C)n1 ZINC000038037645 180190273 /nfs/dbraw/zinc/19/02/73/180190273.db2.gz AERHOXZNSNUDCK-UHFFFAOYSA-N 0 0 217.276 1.106 10 0 BDAERN Cn1nccc1C(=O)Cc1nc(CC2CC2)no1 ZINC000725257929 538070027 /nfs/dbraw/zinc/07/00/27/538070027.db2.gz ZXULWFNBFBINKQ-UHFFFAOYSA-N 0 0 246.270 1.181 10 0 BDAERN Cc1nccc(CN[C@@H](C)c2cc[nH]n2)n1 ZINC000038037245 180191931 /nfs/dbraw/zinc/19/19/31/180191931.db2.gz NCBSLBWRRKWHBD-QMMMGPOBSA-N 0 0 217.276 1.359 10 0 BDAERN C[C@H]1CN[C@@H](C)c2nc(C(F)(F)F)c(C=O)n21 ZINC000221252363 350203112 /nfs/dbraw/zinc/20/31/12/350203112.db2.gz NRRUIGXNVGKUID-WDSKDSINSA-N 0 0 247.220 1.940 10 0 BDAERN Cc1ncccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000108252459 180210517 /nfs/dbraw/zinc/21/05/17/180210517.db2.gz VGCYKTQDYNTYHE-NXEZZACHSA-N 0 0 234.299 1.639 10 0 BDAERN COc1c(Br)nccc1CO ZINC000222196230 350232159 /nfs/dbraw/zinc/23/21/59/350232159.db2.gz HVHUIFURLNBQAF-UHFFFAOYSA-N 0 0 218.050 1.345 10 0 BDAERN C[C@H]1COC[C@H](CO)C(=O)N1Cc1ccccc1 ZINC000222952672 350257000 /nfs/dbraw/zinc/25/70/00/350257000.db2.gz ZIOHWWJZCYCTNG-AAEUAGOBSA-N 0 0 249.310 1.042 10 0 BDAERN COC(=O)[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000034193297 350257486 /nfs/dbraw/zinc/25/74/86/350257486.db2.gz XTGJDTNZFLFBHC-SNVBAGLBSA-N 0 0 223.203 1.492 10 0 BDAERN C[C@@H]1Oc2cc(C[NH3+])ccc2C[C@H]1C(=O)[O-] ZINC000725259000 538078587 /nfs/dbraw/zinc/07/85/87/538078587.db2.gz BEJAPCJEUOIJKC-OIBJUYFYSA-N 0 0 221.256 1.170 10 0 BDAERN CCCN1CCc2nc(Cl)cc(CO)c2C1 ZINC000725260887 538084184 /nfs/dbraw/zinc/08/41/84/538084184.db2.gz ZBKOXJSGPHEXKS-UHFFFAOYSA-N 0 0 240.734 1.995 10 0 BDAERN Cc1cc(C(=O)[O-])cc2c1OCC[NH2+]C2 ZINC000725260908 538084957 /nfs/dbraw/zinc/08/49/57/538084957.db2.gz ZFSBIRUCLNVCJA-UHFFFAOYSA-N 0 0 207.229 1.175 10 0 BDAERN C[C@H](CS(N)(=O)=O)C1CCCCC1 ZINC000257999606 538086427 /nfs/dbraw/zinc/08/64/27/538086427.db2.gz GGNZEGFYNBRTHO-MRVPVSSYSA-N 0 0 205.323 1.491 10 0 BDAERN Cc1nccn1CCc1n[nH]c(=S)n1C ZINC000002482989 180262872 /nfs/dbraw/zinc/26/28/72/180262872.db2.gz AIXHGXXVBWVFSE-UHFFFAOYSA-N 0 0 223.305 1.225 10 0 BDAERN CC[C@H]1Oc2ccc(C[NH3+])cc2C[C@H]1C(=O)[O-] ZINC000725260449 538082526 /nfs/dbraw/zinc/08/25/26/538082526.db2.gz RIHAWCCECZDQOM-GHMZBOCLSA-N 0 0 235.283 1.560 10 0 BDAERN CC(C)NS(=O)(=O)CC(C)(C)C(C)(F)F ZINC000725260800 538083354 /nfs/dbraw/zinc/08/33/54/538083354.db2.gz ZQBUHDTVMJDIQV-UHFFFAOYSA-N 0 0 243.319 1.996 10 0 BDAERN Cc1nccn1[C@H](C)C(=O)Nc1ccccc1N ZINC000019257844 180272211 /nfs/dbraw/zinc/27/22/11/180272211.db2.gz DTWSHGHZYOINKW-SECBINFHSA-N 0 0 244.298 1.973 10 0 BDAERN Cc1ncn([C@H](C)C(=O)OC(C)(C)C)n1 ZINC000114824983 180289406 /nfs/dbraw/zinc/28/94/06/180289406.db2.gz VRXPQQXYKBVWMO-SSDOTTSWSA-N 0 0 211.265 1.489 10 0 BDAERN Cc1ncnc(NCC(F)(F)F)c1N ZINC000026475028 180291158 /nfs/dbraw/zinc/29/11/58/180291158.db2.gz UQKCHMPXWNNINV-UHFFFAOYSA-N 0 0 206.171 1.341 10 0 BDAERN C[C@@H](O)c1cn([C@@H]2CCNc3ccccc32)nn1 ZINC000725263228 538088927 /nfs/dbraw/zinc/08/89/27/538088927.db2.gz XXAWIFQTNGDREC-NOZJJQNGSA-N 0 0 244.298 1.736 10 0 BDAERN Cc1ncn(CCCC[C@](C)([NH3+])C(=O)[O-])c1C ZINC000051928241 180285425 /nfs/dbraw/zinc/28/54/25/180285425.db2.gz NJEHNGMEJJTVIP-LBPRGKRZSA-N 0 0 239.319 1.472 10 0 BDAERN OCc1cn([C@@H]2CCNc3ccccc32)nn1 ZINC000725263088 538089599 /nfs/dbraw/zinc/08/95/99/538089599.db2.gz LBHKTQUPTQIXRK-GFCCVEGCSA-N 0 0 230.271 1.175 10 0 BDAERN Cc1ncsc1-c1nnc([C@@H](C)N)o1 ZINC000050284182 180302009 /nfs/dbraw/zinc/30/20/09/180302009.db2.gz FZMREZFYBZYMEC-SCSAIBSYSA-N 0 0 210.262 1.521 10 0 BDAERN CCOC(=O)c1c2c(c(C)n1NC)CCC2 ZINC000309379291 350360934 /nfs/dbraw/zinc/36/09/34/350360934.db2.gz XFHWUKYEXVEQQW-UHFFFAOYSA-N 0 0 222.288 1.635 10 0 BDAERN CCOc1cc(N)c(C(C)=O)cc1OC ZINC000040441624 350363929 /nfs/dbraw/zinc/36/39/29/350363929.db2.gz UJKDGZXNBSIEPZ-UHFFFAOYSA-N 0 0 209.245 1.879 10 0 BDAERN Cc1nn(-c2ccc(Cl)nn2)c(N)c1C ZINC000045628346 180329247 /nfs/dbraw/zinc/32/92/47/180329247.db2.gz NZRFRHBZBUMZDE-UHFFFAOYSA-N 0 0 223.667 1.515 10 0 BDAERN Cc1nn(-c2ccc(Cl)nn2)c(C)c1N ZINC000035728310 180329502 /nfs/dbraw/zinc/32/95/02/180329502.db2.gz ZQSOSVVIIRGJQV-UHFFFAOYSA-N 0 0 223.667 1.515 10 0 BDAERN Cc1nn(C)c(C)c1C(=O)N[C@H]1C[C@H]1C ZINC000171057554 180334253 /nfs/dbraw/zinc/33/42/53/180334253.db2.gz DJYDUQRBOIQIJN-MUWHJKNJSA-N 0 0 207.277 1.175 10 0 BDAERN Cc1nn(C)c(C)c1C(=O)N[C@@H]1C[C@@H]1C ZINC000171057535 180334499 /nfs/dbraw/zinc/33/44/99/180334499.db2.gz DJYDUQRBOIQIJN-IMTBSYHQSA-N 0 0 207.277 1.175 10 0 BDAERN CCOc1ncc(C)nc1Br ZINC000226108200 350401250 /nfs/dbraw/zinc/40/12/50/350401250.db2.gz BTNNSIWZLHRUKK-UHFFFAOYSA-N 0 0 217.066 1.946 10 0 BDAERN Cc1n[nH]c(C)c1NCc1c(C)nn(C)c1C ZINC000036734589 180341867 /nfs/dbraw/zinc/34/18/67/180341867.db2.gz DUMJNYIAGZFNRE-UHFFFAOYSA-N 0 0 233.319 1.989 10 0 BDAERN Cc1nn(C)c(C)c1C[C@H](C)C(=O)N[C@H]1C[C@@H]1C ZINC000173478508 180342290 /nfs/dbraw/zinc/34/22/90/180342290.db2.gz GCZRGOVEMCPCQL-RVBZMBCESA-N 0 0 249.358 1.740 10 0 BDAERN Cc1nn(C)c(C)c1NC[C@H]1CCOC1 ZINC000020135391 180343254 /nfs/dbraw/zinc/34/32/54/180343254.db2.gz DKBLJYHBRMSKDD-SNVBAGLBSA-N 0 0 209.293 1.485 10 0 BDAERN Cc1nn(C)c(C)c1[C@@H](N)c1noc(C(C)C)n1 ZINC000036763870 180346774 /nfs/dbraw/zinc/34/67/74/180346774.db2.gz CSWGBXXGOIHSGG-SNVBAGLBSA-N 0 0 249.318 1.591 10 0 BDAERN Cc1nn(C)c(NCc2nccs2)c1N ZINC000041012244 180359009 /nfs/dbraw/zinc/35/90/09/180359009.db2.gz BEMBATHUOULWJE-UHFFFAOYSA-N 0 0 223.305 1.379 10 0 BDAERN Cc1nn(C)c(Oc2ccc(O)cc2)c1C(N)=O ZINC000104317830 180361603 /nfs/dbraw/zinc/36/16/03/180361603.db2.gz RYVDFQJFISIAEI-UHFFFAOYSA-N 0 0 247.254 1.325 10 0 BDAERN Cc1nn(CC(=O)NCCC(C)C)c(C)c1N ZINC000035321049 180384061 /nfs/dbraw/zinc/38/40/61/180384061.db2.gz PALLZEAVQQYXKN-UHFFFAOYSA-N 0 0 238.335 1.244 10 0 BDAERN Cc1nn(CC(=O)N2CCC[C@H]2C)c(C)c1N ZINC000037909638 180385501 /nfs/dbraw/zinc/38/55/01/180385501.db2.gz BLYMXMMIYRMPIU-MRVPVSSYSA-N 0 0 236.319 1.093 10 0 BDAERN Cc1cc(-c2cc(Cl)ncn2)nn1C ZINC000409427404 350476823 /nfs/dbraw/zinc/47/68/23/350476823.db2.gz AAESREURGTYWIR-UHFFFAOYSA-N 0 0 208.652 1.839 10 0 BDAERN Cc1nn(S(C)(=O)=O)c2ccccc12 ZINC000072104276 180392189 /nfs/dbraw/zinc/39/21/89/180392189.db2.gz ISGQSOMQWTYIKA-UHFFFAOYSA-N 0 0 210.258 1.152 10 0 BDAERN Cc1nn([C@H]2CCCCC[C@@H]2O)c(C)c1N ZINC000054600708 180393455 /nfs/dbraw/zinc/39/34/55/180393455.db2.gz LEFXXYADUMXETD-QWRGUYRKSA-N 0 0 223.320 1.948 10 0 BDAERN Cc1nn(C[C@@H]2CCOC2)c(N)c1Cl ZINC000043667667 180390227 /nfs/dbraw/zinc/39/02/27/180390227.db2.gz ISWSONNJNPWJOG-ZETCQYMHSA-N 0 0 215.684 1.464 10 0 BDAERN CCOC1N=NC(=S)N1C(C)(C)C ZINC000228210738 350533551 /nfs/dbraw/zinc/53/35/51/350533551.db2.gz ZGHXEJMPQMQTSC-UHFFFAOYSA-N 0 0 201.295 1.721 10 0 BDAERN CC[C@@](C)([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266236 538095148 /nfs/dbraw/zinc/09/51/48/538095148.db2.gz AOBKEAWOVXRZQS-LLVKDONJSA-N 0 0 240.307 1.344 10 0 BDAERN CCOC(=O)c1n[nH]nc1-c1ccc(F)cn1 ZINC000725266586 538095368 /nfs/dbraw/zinc/09/53/68/538095368.db2.gz RZBLXQYQBNQTPX-UHFFFAOYSA-N 0 0 236.206 1.183 10 0 BDAERN NC(=O)[C@H](O)c1sccc1Br ZINC000228016160 350523769 /nfs/dbraw/zinc/52/37/69/350523769.db2.gz IYZUVIWDQKCZBD-SCSAIBSYSA-N 0 0 236.090 1.029 10 0 BDAERN C[C@H](O)CNc1nc(Cl)ccc1N ZINC000228440487 350542698 /nfs/dbraw/zinc/54/26/98/350542698.db2.gz UDSXWVJRUUYRCX-YFKPBYRVSA-N 0 0 201.657 1.110 10 0 BDAERN CC[C@H]1SCCS[C@@H]1C(N)=S ZINC000228061422 350546664 /nfs/dbraw/zinc/54/66/64/350546664.db2.gz BWJVSEUDJMQTNR-RITPCOANSA-N 0 0 207.389 1.900 10 0 BDAERN O=C(CSCCO)Cc1ccccc1 ZINC000037352912 362966930 /nfs/dbraw/zinc/96/69/30/362966930.db2.gz QXCJVOBGGCDFIE-UHFFFAOYSA-N 0 0 210.298 1.524 10 0 BDAERN COC(C)(C)c1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266309 538095733 /nfs/dbraw/zinc/09/57/33/538095733.db2.gz GITNZVKJOKVPAC-UHFFFAOYSA-N 0 0 241.291 1.642 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cncnc1 ZINC000725266370 538096403 /nfs/dbraw/zinc/09/64/03/538096403.db2.gz OTYYRYGEEKZTIG-UHFFFAOYSA-N 0 0 247.258 1.217 10 0 BDAERN CC[C@]1(C(=O)OC)CC2(CC1=O)CCOCC2 ZINC000725266668 538097170 /nfs/dbraw/zinc/09/71/70/538097170.db2.gz VGJJZHXIKWKJMG-ZDUSSCGKSA-N 0 0 240.299 1.716 10 0 BDAERN Cc1nnnn1-c1ccc(N)c(Cl)c1 ZINC000082656050 180453714 /nfs/dbraw/zinc/45/37/14/180453714.db2.gz MWVKWSQPAIBDGL-UHFFFAOYSA-N 0 0 209.640 1.206 10 0 BDAERN CCOC(=O)C[C@](C)(O)C1(C(=O)OCC)CC1 ZINC000136927700 350610081 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/nfs/dbraw/zinc/11/00/40/538110040.db2.gz UXCQHGCOOLADKU-SSDOTTSWSA-N 0 0 231.683 1.272 10 0 BDAERN COC(OC)[C@@H]1C(=O)C[C@H](C)C[C@@H]1C ZINC000122009298 538110390 /nfs/dbraw/zinc/11/03/90/538110390.db2.gz UHORNYJTZHNXTB-WEDXCCLWSA-N 0 0 200.278 1.857 10 0 BDAERN COC(CC(=O)c1nccs1)OC ZINC000122011828 538110411 /nfs/dbraw/zinc/11/04/11/538110411.db2.gz DFFYVNSFGNEBHO-UHFFFAOYSA-N 0 0 201.247 1.335 10 0 BDAERN CCO[C@@H]1CN[C@H](C(=O)OC(C)(C)C)C1 ZINC000079839228 538111186 /nfs/dbraw/zinc/11/11/86/538111186.db2.gz IZKWLXODFALTDT-IUCAKERBSA-N 0 0 215.293 1.095 10 0 BDAERN CC(C)[C@@H](O)C(=O)c1cc(Cl)cnc1N ZINC000232719093 353268476 /nfs/dbraw/zinc/26/84/76/353268476.db2.gz DAMMXUMCIYNWIX-MRVPVSSYSA-N 0 0 228.679 1.517 10 0 BDAERN C[C@@H]1CC(=O)n2nc(C(F)(F)F)nc2N1 ZINC000040541887 188256293 /nfs/dbraw/zinc/25/62/93/188256293.db2.gz VUZIXRSQMISJEL-GSVOUGTGSA-N 0 0 220.154 1.467 10 0 BDAERN Cc1cc(O)cc(=O)n1-c1ccccc1 ZINC000006664943 188269316 /nfs/dbraw/zinc/26/93/16/188269316.db2.gz NWRNUQCBLZYRKU-UHFFFAOYSA-N 0 0 201.225 1.852 10 0 BDAERN Cc1nn(Cc2ccccc2)c2ncnc(N)c12 ZINC000082305182 188270680 /nfs/dbraw/zinc/27/06/80/188270680.db2.gz AZOWOSSRRBMUTL-UHFFFAOYSA-N 0 0 239.282 1.765 10 0 BDAERN C(c1nnnn1C1CCCC1)N1CCCCC1 ZINC000004190384 188275766 /nfs/dbraw/zinc/27/57/66/188275766.db2.gz KQULFGVVJDMLEY-UHFFFAOYSA-N 0 0 235.335 1.774 10 0 BDAERN Clc1nc(Cl)c2c(n1)NCC=N2 ZINC000005542245 188277524 /nfs/dbraw/zinc/27/75/24/188277524.db2.gz STRYEWPMRYONMC-UHFFFAOYSA-N 0 0 203.032 1.911 10 0 BDAERN CC1(C)NC(=O)N(Cc2ccccc2N)C1=O ZINC000019275367 188280394 /nfs/dbraw/zinc/28/03/94/188280394.db2.gz FEPJGZJELVVALX-UHFFFAOYSA-N 0 0 233.271 1.099 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(N)=S)cc1 ZINC000019510987 188281932 /nfs/dbraw/zinc/28/19/32/188281932.db2.gz LCNCNMPIGHCWLN-XCBNKYQSSA-N 0 0 234.324 1.915 10 0 BDAERN Cc1ccc(NCCC(=O)N(C)C)cc1 ZINC000037854055 188282390 /nfs/dbraw/zinc/28/23/90/188282390.db2.gz KBHCPMBLGZUNOT-UHFFFAOYSA-N 0 0 206.289 1.885 10 0 BDAERN Cc1cc(C)cc(NC(=O)C2=NNC(=O)CC2)c1 ZINC000024002611 188283458 /nfs/dbraw/zinc/28/34/58/188283458.db2.gz TTXWEDUOFLHMME-UHFFFAOYSA-N 0 0 245.282 1.508 10 0 BDAERN CC(C)Cn1c(=O)c(N)c(C(C)(C)C)n1C ZINC000036947703 188286358 /nfs/dbraw/zinc/28/63/58/188286358.db2.gz LODKZZNJHXSLAP-UHFFFAOYSA-N 0 0 225.336 1.723 10 0 BDAERN COc1ccc([C@H](N)c2ncon2)cc1OC ZINC000036761946 188286656 /nfs/dbraw/zinc/28/66/56/188286656.db2.gz FPCQSWQABMKIGE-JTQLQIEISA-N 0 0 235.243 1.135 10 0 BDAERN CC(=O)N1CCC[C@H]1c1ccc(N)cc1 ZINC000071494113 188287041 /nfs/dbraw/zinc/28/70/41/188287041.db2.gz MWGODQWXJDVMFP-LBPRGKRZSA-N 0 0 204.273 1.952 10 0 BDAERN Cc1cccc(NC2CCS(=O)(=O)CC2)n1 ZINC000037670742 188287092 /nfs/dbraw/zinc/28/70/92/188287092.db2.gz CQQGAGXOMRBAGG-UHFFFAOYSA-N 0 0 240.328 1.379 10 0 BDAERN COc1ccccc1NC(=O)NCc1nc[nH]n1 ZINC000037901926 188288903 /nfs/dbraw/zinc/28/89/03/188288903.db2.gz AMNCQORVWRTXFI-UHFFFAOYSA-N 0 0 247.258 1.135 10 0 BDAERN Cc1ccc(NC2(C(=O)[O-])CC[NH+](C)CC2)cc1 ZINC000037953186 188289507 /nfs/dbraw/zinc/28/95/07/188289507.db2.gz KBYJVYLOELJJRD-UHFFFAOYSA-N 0 0 248.326 1.956 10 0 BDAERN C[C@@H](Nc1ccc(C(N)=O)cc1)c1cc[nH]n1 ZINC000037906486 188289698 /nfs/dbraw/zinc/28/96/98/188289698.db2.gz CIHIVKUGTBEDJQ-MRVPVSSYSA-N 0 0 230.271 1.682 10 0 BDAERN CC(C)[N@H+](CC(=O)[O-])[C@H]1CCCC[C@@H]1O ZINC000037996048 188290206 /nfs/dbraw/zinc/29/02/06/188290206.db2.gz ANBYBFOCAMEFGB-UWVGGRQHSA-N 0 0 215.293 1.085 10 0 BDAERN COc1cc(O)c2c(O)cc(O)cc2c1 ZINC000075607027 188290280 /nfs/dbraw/zinc/29/02/80/188290280.db2.gz BJKKPMAFKFJWGO-UHFFFAOYSA-N 0 0 206.197 1.965 10 0 BDAERN COc1ccc([C@H](O)Cn2ccnc2)cc1OC ZINC000039042891 188290552 /nfs/dbraw/zinc/29/05/52/188290552.db2.gz SPCVXGJFKXIQMZ-LLVKDONJSA-N 0 0 248.282 1.634 10 0 BDAERN C=C/C=C/[C@H](CO)NC(=O)OC(C)(C)C ZINC000038665697 188290815 /nfs/dbraw/zinc/29/08/15/188290815.db2.gz VAVQHVCHKIAWFQ-XCODYQFDSA-N 0 0 213.277 1.614 10 0 BDAERN c1ccc(C2=NO[C@H]3NCCCC=C23)nc1 ZINC000038807066 188290964 /nfs/dbraw/zinc/29/09/64/188290964.db2.gz CSOYUEIWLDLWJS-GFCCVEGCSA-N 0 0 215.256 1.452 10 0 BDAERN CC(C)N(CCCO)C(=O)c1ccc(O)cc1 ZINC000038099551 188291127 /nfs/dbraw/zinc/29/11/27/188291127.db2.gz KEHWXJRIXQZKMY-UHFFFAOYSA-N 0 0 237.299 1.625 10 0 BDAERN CC(C)(N)c1nc(Cc2ccccn2)no1 ZINC000040911384 188292818 /nfs/dbraw/zinc/29/28/18/188292818.db2.gz FIQQZUARQXKIOJ-UHFFFAOYSA-N 0 0 218.260 1.249 10 0 BDAERN Cc1ccc(N)c(C(=O)c2nccn2C)c1 ZINC000082534920 188294635 /nfs/dbraw/zinc/29/46/35/188294635.db2.gz PCTAXSZXDCNIQL-UHFFFAOYSA-N 0 0 215.256 1.542 10 0 BDAERN Cc1cc(N)n(Cc2ccc3c(c2)CCO3)n1 ZINC000043664763 188295151 /nfs/dbraw/zinc/29/51/51/188295151.db2.gz RNYIMOUVPWFJFP-UHFFFAOYSA-N 0 0 229.283 1.757 10 0 BDAERN CC(=O)Nc1ccc(NCCCCO)cc1 ZINC000043445275 188295851 /nfs/dbraw/zinc/29/58/51/188295851.db2.gz IPWFWVKIISUUAM-UHFFFAOYSA-N 0 0 222.288 1.829 10 0 BDAERN Cc1nccc(CNc2cccc(N)c2)n1 ZINC000044987766 188296535 /nfs/dbraw/zinc/29/65/35/188296535.db2.gz FEGKNKIWTWKIHM-UHFFFAOYSA-N 0 0 214.272 1.979 10 0 BDAERN Cc1ccc(Cl)cc1NC(=O)CCO ZINC000049815509 188298670 /nfs/dbraw/zinc/29/86/70/188298670.db2.gz MLJIOAIUACWRJW-UHFFFAOYSA-N 0 0 213.664 1.969 10 0 BDAERN Nc1cc(-c2ccc3c(c2)OCCO3)on1 ZINC000049816520 188298806 /nfs/dbraw/zinc/29/88/06/188298806.db2.gz VYHUOTSTQXRWFZ-UHFFFAOYSA-N 0 0 218.212 1.695 10 0 BDAERN Cc1ccc(Cl)cc1NC[C@@H](O)CO ZINC000049815910 188299203 /nfs/dbraw/zinc/29/92/03/188299203.db2.gz NJVZBTJBTOEGNJ-SECBINFHSA-N 0 0 215.680 1.414 10 0 BDAERN CC(=O)Nc1ccc(F)c(C(N)=S)c1 ZINC000051637049 188299658 /nfs/dbraw/zinc/29/96/58/188299658.db2.gz KTPHFFFWWYGMKI-UHFFFAOYSA-N 0 0 212.249 1.418 10 0 BDAERN Cc1nc(N)sc1C(=O)N[C@H]1C[C@H]1C ZINC000055176250 188300199 /nfs/dbraw/zinc/30/01/99/188300199.db2.gz BWFOYXTWMOGFCO-XINAWCOVSA-N 0 0 211.290 1.172 10 0 BDAERN Cc1nc(N)sc1C(=O)NCc1ccccn1 ZINC000055170845 188300922 /nfs/dbraw/zinc/30/09/22/188300922.db2.gz QMFDABKOYACUQT-UHFFFAOYSA-N 0 0 248.311 1.359 10 0 BDAERN CCCn1cnnc1-c1csc(N)n1 ZINC000055189627 188301027 /nfs/dbraw/zinc/30/10/27/188301027.db2.gz XRKXSVHXGAKIJI-UHFFFAOYSA-N 0 0 209.278 1.394 10 0 BDAERN OCc1ccccc1NCc1ccncn1 ZINC000054789482 188301033 /nfs/dbraw/zinc/30/10/33/188301033.db2.gz SAHYULVIGSTMLF-UHFFFAOYSA-N 0 0 215.256 1.581 10 0 BDAERN CCOC(=O)CCC(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000070204460 188305036 /nfs/dbraw/zinc/30/50/36/188305036.db2.gz YMAINMIMLACFMR-GHMZBOCLSA-N 0 0 241.331 1.834 10 0 BDAERN Nc1cc([C@H](N)C(F)(F)F)ccc1O ZINC000072194658 188307128 /nfs/dbraw/zinc/30/71/28/188307128.db2.gz FRMPTBLPRFUQOR-ZETCQYMHSA-N 0 0 206.167 1.537 10 0 BDAERN CC(=O)c1c(F)nccc1-c1cnn(C)c1 ZINC000261507859 188259659 /nfs/dbraw/zinc/25/96/59/188259659.db2.gz MYDDAQVGQKSYMT-UHFFFAOYSA-N 0 0 219.219 1.824 10 0 BDAERN CC(=O)Oc1cncc(Br)n1 ZINC000095709454 188320682 /nfs/dbraw/zinc/32/06/82/188320682.db2.gz WJMDJVCRYAHQEH-UHFFFAOYSA-N 0 0 217.022 1.164 10 0 BDAERN IC1=CCOCC1 ZINC000095761663 188320829 /nfs/dbraw/zinc/32/08/29/188320829.db2.gz KNZSUJFOLGDAQV-UHFFFAOYSA-N 0 0 210.014 1.726 10 0 BDAERN C[C@@H]1C=Cn2cnc3c2=C(CCC=3)CC1 ZINC000095923620 188321507 /nfs/dbraw/zinc/32/15/07/188321507.db2.gz OBRQYHVRGYKKEN-JTQLQIEISA-N 0 0 200.285 1.509 10 0 BDAERN CNC(=O)c1ccc(N)c(N2CC[C@@H](C)C2)c1 ZINC000103959231 188323966 /nfs/dbraw/zinc/32/39/66/188323966.db2.gz MAVQLJFKPPDGEA-SECBINFHSA-N 0 0 233.315 1.475 10 0 BDAERN COc1ccc(Br)c(F)c1C(N)=O ZINC000075915047 188308602 /nfs/dbraw/zinc/30/86/02/188308602.db2.gz JKJAMUMTDWOBTL-UHFFFAOYSA-N 0 0 248.051 1.696 10 0 BDAERN Cn1ncc(Br)c1C(C)(C)O ZINC000075846116 188309037 /nfs/dbraw/zinc/30/90/37/188309037.db2.gz FAUUCYKMYIWDLB-UHFFFAOYSA-N 0 0 219.082 1.410 10 0 BDAERN CCc1ccc(O[C@H](CC[NH3+])C(=O)[O-])cc1 ZINC000077335331 188311046 /nfs/dbraw/zinc/31/10/46/188311046.db2.gz UIDLBWNWYRXSKP-LLVKDONJSA-N 0 0 223.272 1.430 10 0 BDAERN Nc1cnc2c(C(F)(F)F)cccn12 ZINC000082695857 188314542 /nfs/dbraw/zinc/31/45/42/188314542.db2.gz DNIIMNKWFWKISO-UHFFFAOYSA-N 0 0 201.151 1.935 10 0 BDAERN Cc1ccc(Br)cc1-c1nn[nH]n1 ZINC000090413813 188318061 /nfs/dbraw/zinc/31/80/61/188318061.db2.gz RPUZYTLWXFFEBJ-UHFFFAOYSA-N 0 0 239.076 1.938 10 0 BDAERN CC(C)(C)Oc1cc(O)cc(S(N)(=O)=O)c1 ZINC000095710011 188319900 /nfs/dbraw/zinc/31/99/00/188319900.db2.gz IULMCIUXSRIEPP-UHFFFAOYSA-N 0 0 245.300 1.217 10 0 BDAERN CNc1ncc(N(C)C)cc1OC1CC1 ZINC000095729481 188320002 /nfs/dbraw/zinc/32/00/02/188320002.db2.gz RZPNQFVJANTUDH-UHFFFAOYSA-N 0 0 207.277 1.731 10 0 BDAERN COc1ccc(Cn2cncn2)cc1OC ZINC000104295657 188324481 /nfs/dbraw/zinc/32/44/81/188324481.db2.gz OOKXTDWXLVIRGN-UHFFFAOYSA-N 0 0 219.244 1.344 10 0 BDAERN Cc1ccc(N)c(C(=O)NCC(C)C)c1 ZINC000050201389 188328333 /nfs/dbraw/zinc/32/83/33/188328333.db2.gz HMNQRBXXBKWULL-UHFFFAOYSA-N 0 0 206.289 1.963 10 0 BDAERN COC(=O)C(=O)NC1C[C@@H](C)C[C@H](C)C1 ZINC000165497546 353364568 /nfs/dbraw/zinc/36/45/68/353364568.db2.gz OJJKBVQTBLSRQW-YUMQZZPRSA-N 0 0 213.277 1.100 10 0 BDAERN CC1(C)C[C@H]1NC(=O)c1cc(N)ccn1 ZINC000050707803 188329154 /nfs/dbraw/zinc/32/91/54/188329154.db2.gz VPUMPWWEWKRKCU-SECBINFHSA-N 0 0 205.261 1.192 10 0 BDAERN Cc1nnc(N2CCC[C@@H]2CCCO)nc1C ZINC000165407195 353344573 /nfs/dbraw/zinc/34/45/73/353344573.db2.gz FHXIFFRRFLKWHM-LLVKDONJSA-N 0 0 236.319 1.230 10 0 BDAERN C1CC[C@H]2OCCOCCOCCO[C@@H]2C1 ZINC000004262179 188336791 /nfs/dbraw/zinc/33/67/91/188336791.db2.gz ILCAEFFUYHJPAL-VXGBXAGGSA-N 0 0 230.304 1.378 10 0 BDAERN Cc1ccc(OCC(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000171072328 188338684 /nfs/dbraw/zinc/33/86/84/188338684.db2.gz BQEYXCNBQCDPIK-JQWIXIFHSA-N 0 0 219.284 1.898 10 0 BDAERN CC(=O)c1ccc(SCC(N)=O)cc1 ZINC000058018078 188356132 /nfs/dbraw/zinc/35/61/32/188356132.db2.gz PCNQEYIRSIKLHU-UHFFFAOYSA-N 0 0 209.270 1.467 10 0 BDAERN C=Cc1c(N)c(=O)n(C)nc1C1CCCC1 ZINC000028710298 188357707 /nfs/dbraw/zinc/35/77/07/188357707.db2.gz VQJMYMQCRCKQCU-UHFFFAOYSA-N 0 0 219.288 1.663 10 0 BDAERN CC(C)(C)OC(=O)N[C@H]1CCCn2ncnc21 ZINC000176745599 188341403 /nfs/dbraw/zinc/34/14/03/188341403.db2.gz WCHRDXKUYFXHID-QMMMGPOBSA-N 0 0 238.291 1.638 10 0 BDAERN Cc1noc([C@H](C)NC[C@@H](O)C(C)(C)C)n1 ZINC000309572962 188345849 /nfs/dbraw/zinc/34/58/49/188345849.db2.gz ODAIVHJFEUDINK-IONNQARKSA-N 0 0 227.308 1.436 10 0 BDAERN CC(C)=CCNc1[nH]c(=O)nc2nc[nH]c21 ZINC000016955768 188347641 /nfs/dbraw/zinc/34/76/41/188347641.db2.gz WQWBZFBBVRDJDQ-UHFFFAOYSA-N 0 0 219.248 1.024 10 0 BDAERN C/C=C(/CC)C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000189792186 188349903 /nfs/dbraw/zinc/34/99/03/188349903.db2.gz GLAXTTRFFQYXLE-GULOHRGCSA-N 0 0 238.331 1.422 10 0 BDAERN CC(=O)CC(=O)Nc1ccc(C(C)=O)cc1 ZINC000019413060 188349955 /nfs/dbraw/zinc/34/99/55/188349955.db2.gz MCDZXMSMMJKWRH-UHFFFAOYSA-N 0 0 219.240 1.807 10 0 BDAERN CC(=O)CC(=O)NC[C@@H](C)c1ccccc1 ZINC000019409014 188350123 /nfs/dbraw/zinc/35/01/23/188350123.db2.gz XSCSJOOXJNGFHL-SNVBAGLBSA-N 0 0 219.284 1.885 10 0 BDAERN CC(=O)Nc1c[nH]c2ccccc2c1=O ZINC000205369083 188354939 /nfs/dbraw/zinc/35/49/39/188354939.db2.gz DPYIJIZMVMYXTA-UHFFFAOYSA-N 0 0 202.213 1.487 10 0 BDAERN Cc1cc(N)cc(-c2nc(N)n[nH]2)c1C ZINC000062349453 188360378 /nfs/dbraw/zinc/36/03/78/188360378.db2.gz NOOWLRYBBYPYEZ-UHFFFAOYSA-N 0 0 203.249 1.253 10 0 BDAERN Cc1ccc(NC(C)(C)C(N)=O)cc1N ZINC000061701893 188360522 /nfs/dbraw/zinc/36/05/22/188360522.db2.gz OPZNZZMWMFULFU-UHFFFAOYSA-N 0 0 207.277 1.253 10 0 BDAERN CC1(C)C[C@@H]1Nc1ccnc(C(N)=S)c1 ZINC000061813234 188360928 /nfs/dbraw/zinc/36/09/28/188360928.db2.gz PJWNYUQTMKDUSQ-VIFPVBQESA-N 0 0 221.329 1.926 10 0 BDAERN CC(C)(c1noc(N)n1)c1ccccc1 ZINC000062773767 188361211 /nfs/dbraw/zinc/36/12/11/188361211.db2.gz IHESFIZNJLGRTM-UHFFFAOYSA-N 0 0 203.245 1.978 10 0 BDAERN CC(C)C[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337787328 188364364 /nfs/dbraw/zinc/36/43/64/188364364.db2.gz QLRUZOFKKYELOV-AXFHLTTASA-N 0 0 240.347 1.452 10 0 BDAERN Cc1nnsc1C(=O)N[C@@H](C)CC1CC1 ZINC000190523930 353400808 /nfs/dbraw/zinc/40/08/08/353400808.db2.gz NNVRLNPQNLGSIO-LURJTMIESA-N 0 0 225.317 1.765 10 0 BDAERN CC[C@@H](C)N(C)S(=O)(=O)NC1CCCC1 ZINC000336230568 188368984 /nfs/dbraw/zinc/36/89/84/188368984.db2.gz PPIATIQYYCLIMX-SECBINFHSA-N 0 0 234.365 1.494 10 0 BDAERN O=C([O-])[C@]1(F)C[NH2+]C[C@H]1c1ccccc1 ZINC000238860548 188370290 /nfs/dbraw/zinc/37/02/90/188370290.db2.gz ZVYYZPGPSQASCY-ONGXEEELSA-N 0 0 209.220 1.166 10 0 BDAERN CCn1nncc1C(=O)[C@@H]1CCCCO1 ZINC000300967581 363231754 /nfs/dbraw/zinc/23/17/54/363231754.db2.gz ZHFJCKLQFLNLEW-VIFPVBQESA-N 0 0 209.249 1.050 10 0 BDAERN [NH3+][C@H](C[C@H]1CCCC(F)(F)C1)C(=O)[O-] ZINC000300968189 363231645 /nfs/dbraw/zinc/23/16/45/363231645.db2.gz QICHWOGMZSLCNP-RNFRBKRXSA-N 0 0 207.220 1.614 10 0 BDAERN COC(=O)CN[C@H]1CCCc2c(O)cccc21 ZINC000192353598 353547942 /nfs/dbraw/zinc/54/79/42/353547942.db2.gz WCUZWYMZXBHTJU-NSHDSACASA-N 0 0 235.283 1.532 10 0 BDAERN ONCc1cncc(Br)c1 ZINC000135128253 353536136 /nfs/dbraw/zinc/53/61/36/353536136.db2.gz ZJGPJAMZSMNNOB-UHFFFAOYSA-N 0 0 203.039 1.323 10 0 BDAERN CNc1cnc(CSC2COC2)cn1 ZINC000231328521 353593755 /nfs/dbraw/zinc/59/37/55/353593755.db2.gz 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CCOC(=O)c1ncc(Br)c(C)n1 ZINC000584629221 358298580 /nfs/dbraw/zinc/29/85/80/358298580.db2.gz LPGBRWZYBAAZPR-UHFFFAOYSA-N 0 0 245.076 1.724 10 0 BDAERN CCOC(=O)c1ncccc1N[C@@H](C)COC ZINC000584629635 358299090 /nfs/dbraw/zinc/29/90/90/358299090.db2.gz MWHQAPUJGFEUHA-VIFPVBQESA-N 0 0 238.287 1.705 10 0 BDAERN CC[C@@](O)(c1ccccc1)[C@H]1CCN(C)C1=O ZINC000584630301 358299615 /nfs/dbraw/zinc/29/96/15/358299615.db2.gz XMXZBTJNEBCIHR-GXTWGEPZSA-N 0 0 233.311 1.763 10 0 BDAERN O=C1C[C@](O)(c2ccccc2)[C@H]2CCCCN12 ZINC000584630481 358300554 /nfs/dbraw/zinc/30/05/54/358300554.db2.gz FUMDKCRJZJTNIW-OCCSQVGLSA-N 0 0 231.295 1.659 10 0 BDAERN CCOC(=O)c1cnn2cc(Cl)c(N)cc12 ZINC000584648392 358302887 /nfs/dbraw/zinc/30/28/87/358302887.db2.gz IEDXPGRHFKFRGD-UHFFFAOYSA-N 0 0 239.662 1.747 10 0 BDAERN CC[C@H](C)NC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000172667278 134267459 /nfs/dbraw/zinc/26/74/59/134267459.db2.gz SQHVMYWULLSZKG-DCAQKATOSA-N 0 0 228.336 1.010 10 0 BDAERN NC(=O)[C@H](c1ccccc1)[C@@H]1N=CCS1 ZINC000584650842 358305673 /nfs/dbraw/zinc/30/56/73/358305673.db2.gz BMOVKECXCOSJCG-GXSJLCMTSA-N 0 0 220.297 1.399 10 0 BDAERN [NH3+][C@@]1(C(=O)[O-])C[C@H](OCc2ccccc2)C1 ZINC000584651750 358307196 /nfs/dbraw/zinc/30/71/96/358307196.db2.gz QIBHSXMRVAAKPX-UMSPYCQHSA-N 0 0 221.256 1.148 10 0 BDAERN COC(=O)[C@H]1N=CO[C@@]1(C)c1ccccc1 ZINC000584657331 358309325 /nfs/dbraw/zinc/30/93/25/358309325.db2.gz YXYRHTUQQGAGNE-PWSUYJOCSA-N 0 0 219.240 1.502 10 0 BDAERN CCOC(=O)c1c(C)[nH]sc1=NC(=O)NO ZINC000584658923 358310735 /nfs/dbraw/zinc/31/07/35/358310735.db2.gz PFTOVVZPDAHROS-UHFFFAOYSA-N 0 0 245.260 1.139 10 0 BDAERN COC(=O)c1c(OC)ccc2c1CCCN2 ZINC000584660150 358311889 /nfs/dbraw/zinc/31/18/89/358311889.db2.gz KWBKWJSVLMWBKV-UHFFFAOYSA-N 0 0 221.256 1.840 10 0 BDAERN FC(F)(F)C(F)(F)CN[C@H]1CCOC1 ZINC000584632444 358315659 /nfs/dbraw/zinc/31/56/59/358315659.db2.gz HWWPLADXYLKMQA-YFKPBYRVSA-N 0 0 219.153 1.563 10 0 BDAERN Cc1cc(C(=O)NCC(F)(F)F)c(=O)[nH]c1C ZINC000584633003 358316138 /nfs/dbraw/zinc/31/61/38/358316138.db2.gz QSQNFXWZJWXZCQ-UHFFFAOYSA-N 0 0 248.204 1.696 10 0 BDAERN CCCc1[nH]c(=O)c(C(=O)NC)cc1CC ZINC000584632785 358316168 /nfs/dbraw/zinc/31/61/68/358316168.db2.gz OEWJLGHFPSRYDR-UHFFFAOYSA-N 0 0 222.288 1.662 10 0 BDAERN Cc1c(N)c(=O)n(-c2c(F)cccc2F)n1C ZINC000584632766 358316210 /nfs/dbraw/zinc/31/62/10/358316210.db2.gz WTWFMQAXIQKGJI-UHFFFAOYSA-N 0 0 239.225 1.345 10 0 BDAERN CCCc1cc(C(=O)NC2CC2)c(=O)[nH]c1C ZINC000584633851 358317720 /nfs/dbraw/zinc/31/77/20/358317720.db2.gz HDGVKCTWPZBROR-UHFFFAOYSA-N 0 0 234.299 1.940 10 0 BDAERN O=S(=O)(c1ccccc1)N1C=COCC1 ZINC000584635484 358319311 /nfs/dbraw/zinc/31/93/11/358319311.db2.gz IZUABTYRLIEECQ-UHFFFAOYSA-N 0 0 225.269 1.179 10 0 BDAERN O=S1(=O)CC(Nc2ccc(Cl)cc2F)C1 ZINC000584635377 358319696 /nfs/dbraw/zinc/31/96/96/358319696.db2.gz WRKMCAMXSPVMDV-UHFFFAOYSA-N 0 0 249.694 1.688 10 0 BDAERN C[C@H]([C@@H](O)c1ccc(F)cc1)N1CCOCC1 ZINC000584636121 358320329 /nfs/dbraw/zinc/32/03/29/358320329.db2.gz 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Cc1nc([C@@H]2CN(CCC(C)C)CCO2)n[nH]1 ZINC000173669686 134275846 /nfs/dbraw/zinc/27/58/46/134275846.db2.gz ADGGYSJOGKVQPY-NSHDSACASA-N 0 0 238.335 1.533 10 0 BDAERN CCSCC[C@H](C)NC(=O)[C@@H](C)COC ZINC000173291119 134274393 /nfs/dbraw/zinc/27/43/93/134274393.db2.gz QBFAGHZARMGNFX-UWVGGRQHSA-N 0 0 233.377 1.917 10 0 BDAERN CCCCCN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173669668 134275758 /nfs/dbraw/zinc/27/57/58/134275758.db2.gz GUNYDZDDSYFGPQ-LLVKDONJSA-N 0 0 238.335 1.677 10 0 BDAERN C[C@@H]1N=C([C@@H]2SCCS[C@H]2C)NC1=O ZINC000300219513 358536951 /nfs/dbraw/zinc/53/69/51/358536951.db2.gz ABOOIGKHRHRTSP-LYFYHCNISA-N 0 0 230.358 1.140 10 0 BDAERN O=c1[n-]c(Cl)c(F)c(=O)n1-c1ccsc1 ZINC000160794176 358625988 /nfs/dbraw/zinc/62/59/88/358625988.db2.gz XZRRNTJRRAESNE-UHFFFAOYSA-N 0 0 246.650 1.380 10 0 BDAERN CC(C)[C@@H](C)NC(=O)c1ccc(NC(N)=O)cc1 ZINC000048421272 358634864 /nfs/dbraw/zinc/63/48/64/358634864.db2.gz GQOPMLMNGCPYAY-SECBINFHSA-N 0 0 249.314 1.952 10 0 BDAERN NC(=O)c1ccc(NC2CCC2)c(N)c1 ZINC000052207611 181298289 /nfs/dbraw/zinc/29/82/89/181298289.db2.gz CGJVKJSXTMFVGC-UHFFFAOYSA-N 0 0 205.261 1.332 10 0 BDAERN CCOC(=O)CNC(=O)[C@H]1C[C@H]1c1ccco1 ZINC000049376920 358685150 /nfs/dbraw/zinc/68/51/50/358685150.db2.gz HZUYLBWUHUZXJV-BDAKNGLRSA-N 0 0 237.255 1.062 10 0 BDAERN CCc1c(Cl)[nH]c(=O)n([C@H](C)CC)c1=O ZINC000160807898 358718804 /nfs/dbraw/zinc/71/88/04/358718804.db2.gz KISZLQVPHQNJMI-ZCFIWIBFSA-N 0 0 230.695 1.723 10 0 BDAERN C[C@@H]1CC[C@H](NC(=O)[C@H]2CNC(=O)C2)C[C@@H]1C ZINC000134920214 358811073 /nfs/dbraw/zinc/81/10/73/358811073.db2.gz AHHLPSBXCMJXOZ-YTWAJWBKSA-N 0 0 238.331 1.063 10 0 BDAERN O[C@@H]1CCC[C@@H](Nc2ccc3nccnc3n2)C1 ZINC000623430076 358786032 /nfs/dbraw/zinc/78/60/32/358786032.db2.gz ZZPFVMXERHCXGB-NXEZZACHSA-N 0 0 244.298 1.114 10 0 BDAERN O=C(CC(F)(F)F)N1CCC[C@@H]1CCCO ZINC000052758693 358792652 /nfs/dbraw/zinc/79/26/52/358792652.db2.gz AKLKXJSFAFRLGR-MRVPVSSYSA-N 0 0 239.237 1.702 10 0 BDAERN C[C@@H](NC(=O)C1CC1)c1nnc2n1CCCC2 ZINC000135280584 358828234 /nfs/dbraw/zinc/82/82/34/358828234.db2.gz JRZMNYCFPVXJFH-MRVPVSSYSA-N 0 0 234.303 1.202 10 0 BDAERN CCC(=O)N[C@H](C)c1nnc2n1CCCC2 ZINC000135271797 358828517 /nfs/dbraw/zinc/82/85/17/358828517.db2.gz JQNNLMOKOZDRRL-MRVPVSSYSA-N 0 0 222.292 1.202 10 0 BDAERN NC(=O)c1ccc(NC(C2CC2)C2CC2)c(N)c1 ZINC000042321297 181299085 /nfs/dbraw/zinc/29/90/85/181299085.db2.gz XTCBZDRAKFUPTL-UHFFFAOYSA-N 0 0 245.326 1.968 10 0 BDAERN CCn1ccnc1CN1CCCC[C@@H]1CCO ZINC000054743892 358873024 /nfs/dbraw/zinc/87/30/24/358873024.db2.gz NICSOQMILRNRKG-GFCCVEGCSA-N 0 0 237.347 1.640 10 0 BDAERN OC[C@@H]1C[C@H]1Nc1ncnc2ccccc21 ZINC000309566744 358873819 /nfs/dbraw/zinc/87/38/19/358873819.db2.gz LCGUZRPJHWUERE-GZMMTYOYSA-N 0 0 215.256 1.423 10 0 BDAERN c1nnc2c(NCC[C@@H]3CCCO3)nccn12 ZINC000079468697 370665605 /nfs/dbraw/zinc/66/56/05/370665605.db2.gz SNIKIPFTDOYEFO-VIFPVBQESA-N 0 0 233.275 1.105 10 0 BDAERN NC(=O)c1ccc(NCC2CCC2)c(N)c1 ZINC000035331520 181298989 /nfs/dbraw/zinc/29/89/89/181298989.db2.gz RIQWFZHIYHQYEB-UHFFFAOYSA-N 0 0 219.288 1.580 10 0 BDAERN CC[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O ZINC000053993772 358960350 /nfs/dbraw/zinc/96/03/50/358960350.db2.gz MROZWPVRAJLPNM-SNVBAGLBSA-N 0 0 247.250 1.234 10 0 BDAERN CC[C@@H](C)[C@H](C)n1c(=O)cc(Cl)[nH]c1=O ZINC000160844263 358962503 /nfs/dbraw/zinc/96/25/03/358962503.db2.gz ZDUZXOPLOCZAFM-RQJHMYQMSA-N 0 0 230.695 1.797 10 0 BDAERN Cc1ncc(S[C@@H](C)[C@@H](C)O)nc1C ZINC000300337849 358963089 /nfs/dbraw/zinc/96/30/89/358963089.db2.gz GMUQOCIAWOIKIR-BDAKNGLRSA-N 0 0 212.318 1.955 10 0 BDAERN Cc1ccn(-c2cc(Br)ncn2)n1 ZINC000160868192 358975206 /nfs/dbraw/zinc/97/52/06/358975206.db2.gz DNOXCDQXZQHXSZ-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN CC(C)NC(=O)[C@H]1CCCn2ccnc21 ZINC000177780473 134299778 /nfs/dbraw/zinc/29/97/78/134299778.db2.gz GKUHPLBQCJPWQK-VIFPVBQESA-N 0 0 207.277 1.285 10 0 BDAERN C[C@@H](C1N=NC(=S)N1N)C(C)(F)F ZINC000306200096 359027017 /nfs/dbraw/zinc/02/70/17/359027017.db2.gz JLGBQBQJYUWRFD-VKHMYHEASA-N 0 0 208.237 1.039 10 0 BDAERN c1ccc2c(c1)OC[C@@H]2NCc1cncnc1 ZINC000070070110 359040097 /nfs/dbraw/zinc/04/00/97/359040097.db2.gz DNEPGTMLKKHAFQ-LBPRGKRZSA-N 0 0 227.267 1.700 10 0 BDAERN Cc1nnc(N[C@@]2(C)CCO[C@H]2C)s1 ZINC000300382784 358980064 /nfs/dbraw/zinc/98/00/64/358980064.db2.gz WRZDFKWHXRSNAK-RCOVLWMOSA-N 0 0 213.306 1.826 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1cc(Br)nc(N)n1 ZINC000306175689 358982518 /nfs/dbraw/zinc/98/25/18/358982518.db2.gz XOXJHDOWYCRWIJ-UHNVWZDZSA-N 0 0 243.108 1.642 10 0 BDAERN C[C@H]1C[C@@H]1Nc1cc(Br)nc(N)n1 ZINC000306175691 358982616 /nfs/dbraw/zinc/98/26/16/358982616.db2.gz XOXJHDOWYCRWIJ-WHFBIAKZSA-N 0 0 243.108 1.642 10 0 BDAERN CC[N@@H+]1C[C@H](C)[C@H](Nc2ncns2)C1 ZINC000306175780 358983589 /nfs/dbraw/zinc/98/35/89/358983589.db2.gz NICCUXGISBMYIQ-JGVFFNPUSA-N 0 0 212.322 1.290 10 0 BDAERN C[C@@H](N[C@H]1CCCC[C@H]1O)C(F)(F)F ZINC000306177850 358988530 /nfs/dbraw/zinc/98/85/30/358988530.db2.gz PBOQWEQBTLZRBU-GJMOJQLCSA-N 0 0 211.227 1.830 10 0 BDAERN 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369750170 /nfs/dbraw/zinc/75/01/70/369750170.db2.gz KGXKGHHEEXUUGR-WYFGTUCQSA-N 0 0 211.305 1.310 10 0 BDAERN CC1CC(C(=O)N2C[C@@H](C)[C@](C)(CO)C2)C1 ZINC000620457736 369885657 /nfs/dbraw/zinc/88/56/57/369885657.db2.gz IIOQPKGVMXZFBC-DTZXXLCVSA-N 0 0 225.332 1.509 10 0 BDAERN CC1CC(C(=O)N2C[C@@H](C)[C@@](C)(CO)C2)C1 ZINC000620457739 369885876 /nfs/dbraw/zinc/88/58/76/369885876.db2.gz IIOQPKGVMXZFBC-SPGNQXPMSA-N 0 0 225.332 1.509 10 0 BDAERN C[C@H]1CCCC[C@@H]1C(=O)NC1CC(CO)C1 ZINC000620880162 370034481 /nfs/dbraw/zinc/03/44/81/370034481.db2.gz CALHPQPLCRGDEC-XKGSQUFQSA-N 0 0 225.332 1.700 10 0 BDAERN O=C(NC1CC(CO)C1)c1ccc2cc[nH]c2c1 ZINC000620886586 370043056 /nfs/dbraw/zinc/04/30/56/370043056.db2.gz FACSVCVCDCZZEG-UHFFFAOYSA-N 0 0 244.294 1.669 10 0 BDAERN Cn1ccc(C[C@H](O)[C@H]2CCSC2)n1 ZINC000161535022 370137232 /nfs/dbraw/zinc/13/72/32/370137232.db2.gz SXTYXQWQJBEYLF-WPRPVWTQSA-N 0 0 212.318 1.077 10 0 BDAERN CCC(=O)N1CCC[C@H](C(=O)N[C@@H]2C[C@@H]2C)C1 ZINC000075512546 370140555 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MQZZNDPSZQJVAA-UHFFFAOYSA-N 0 0 243.332 1.612 10 0 BDAERN C[C@H]1OCC[C@H]1Nc1nccc2nc[nH]c21 ZINC000714217878 712478570 /nfs/dbraw/zinc/47/85/70/712478570.db2.gz OXYCQMFIVDHSEI-HTQZYQBOSA-N 0 0 218.260 1.547 10 0 BDAERN O[C@@H]1CCC[C@@H]1CNc1nccc2nc[nH]c21 ZINC000714226866 712479800 /nfs/dbraw/zinc/47/98/00/712479800.db2.gz QIELDMXLWRAYLL-PSASIEDQSA-N 0 0 232.287 1.531 10 0 BDAERN CC(=O)[C@H]1CCCN(Cc2n[nH]cc2C)C1 ZINC000715488134 712518337 /nfs/dbraw/zinc/51/83/37/712518337.db2.gz LWKOUWHYMJMZIQ-NSHDSACASA-N 0 0 221.304 1.519 10 0 BDAERN Nc1ccc(C(=O)N[C@@H]2CCC[C@H](O)C2)cc1 ZINC000037000999 712528794 /nfs/dbraw/zinc/52/87/94/712528794.db2.gz XUXOGSFFRCRJSR-NEPJUHHUSA-N 0 0 234.299 1.302 10 0 BDAERN Nc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)cc1 ZINC000037001002 712528814 /nfs/dbraw/zinc/52/88/14/712528814.db2.gz XUXOGSFFRCRJSR-VXGBXAGGSA-N 0 0 234.299 1.302 10 0 BDAERN CC(C)c1nn(C)cc1N[C@H](C)c1cn(C)nn1 ZINC000715876225 712538769 /nfs/dbraw/zinc/53/87/69/712538769.db2.gz HCVFOJAFNVPPSC-SECBINFHSA-N 0 0 248.334 1.845 10 0 BDAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NC[C@H]1CCC[C@H]1O ZINC000716489510 712565638 /nfs/dbraw/zinc/56/56/38/712565638.db2.gz MDPPBONWYXBXPZ-BSKUUZOQSA-N 0 0 237.343 1.556 10 0 BDAERN NC(=O)C1CC(Nc2ncnc3c2CCCC3)C1 ZINC000716682470 712569896 /nfs/dbraw/zinc/56/98/96/712569896.db2.gz HUQDHFJUALQGNT-UHFFFAOYSA-N 0 0 246.314 1.031 10 0 BDAERN CC(C)OC(=O)N[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000716725259 712571130 /nfs/dbraw/zinc/57/11/30/712571130.db2.gz IQSHYHOIDAKMEM-SNVBAGLBSA-N 0 0 240.303 1.132 10 0 BDAERN COC(CN[C@@H](C)c1csc(C)n1)OC ZINC000037473117 712644035 /nfs/dbraw/zinc/64/40/35/712644035.db2.gz VMFMNLVQVDLDKB-ZETCQYMHSA-N 0 0 230.333 1.721 10 0 BDAERN CC[C@H]1OCC[C@H]1C(=O)NCc1[nH]cnc1C ZINC000380195556 712713893 /nfs/dbraw/zinc/71/38/93/712713893.db2.gz ZHQFMTBYFBACLY-MWLCHTKSSA-N 0 0 237.303 1.149 10 0 BDAERN CC[C@H]1OCC[C@@H]1C(=O)NCc1[nH]cnc1C ZINC000380195552 712713903 /nfs/dbraw/zinc/71/39/03/712713903.db2.gz ZHQFMTBYFBACLY-GXSJLCMTSA-N 0 0 237.303 1.149 10 0 BDAERN Cc1coc(C(=O)N2CCC[C@@H](O)[C@@H]2C)c1 ZINC000718558962 712770033 /nfs/dbraw/zinc/77/00/33/712770033.db2.gz LNRPBODMICMXHM-VHSXEESVSA-N 0 0 223.272 1.573 10 0 BDAERN Cc1coc(C(=O)NCC[C@@H]2CCCO2)c1 ZINC000718570038 712775045 /nfs/dbraw/zinc/77/50/45/712775045.db2.gz VNPWJYXLSKQGOT-JTQLQIEISA-N 0 0 223.272 1.887 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N1CCC[C@@H](O)[C@H]1C ZINC000718907071 712787294 /nfs/dbraw/zinc/78/72/94/712787294.db2.gz ZTBHWVZHHKSGIY-DDHJBXDOSA-N 0 0 225.332 1.794 10 0 BDAERN C[C@H](O)[C@H](C)Nc1ccnc2ncccc21 ZINC000718984926 712791738 /nfs/dbraw/zinc/79/17/38/712791738.db2.gz GZDAJYRZOISXNP-IUCAKERBSA-N 0 0 217.272 1.811 10 0 BDAERN C[C@H]1CC[C@H](O)CN1C(=O)C1(C)CC(F)(F)C1 ZINC000720477744 712845887 /nfs/dbraw/zinc/84/58/87/712845887.db2.gz XQXSPSZMKIDSPI-IUCAKERBSA-N 0 0 247.285 1.794 10 0 BDAERN CCC[C@H](C)NC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720546699 712850101 /nfs/dbraw/zinc/85/01/01/712850101.db2.gz IFGPDQJRQLYVLK-IUCAKERBSA-N 0 0 239.323 1.364 10 0 BDAERN C[C@H](NC(=O)N1CCCCC1)c1cn(C)nn1 ZINC000720546067 712850159 /nfs/dbraw/zinc/85/01/59/712850159.db2.gz DVCSJDAQPAKERI-VIFPVBQESA-N 0 0 237.307 1.072 10 0 BDAERN C[C@H](NC(=O)c1cccs1)c1cn(C)nn1 ZINC000720572361 712852650 /nfs/dbraw/zinc/85/26/50/712852650.db2.gz HYHGPBKSBPTAJX-ZETCQYMHSA-N 0 0 236.300 1.368 10 0 BDAERN C[C@H](Nc1ncccc1F)c1cn(C)nn1 ZINC000720584031 712854979 /nfs/dbraw/zinc/85/49/79/712854979.db2.gz OSLAXOFMYPIFEA-ZETCQYMHSA-N 0 0 221.239 1.522 10 0 BDAERN Cc1cc(N[C@H](C)c2cn(C)nn2)nc(F)n1 ZINC000720589428 712855245 /nfs/dbraw/zinc/85/52/45/712855245.db2.gz UJZRRBCQAOGASH-SSDOTTSWSA-N 0 0 236.254 1.226 10 0 BDAERN C[C@@H](Nc1ncncc1Cl)c1cn(C)nn1 ZINC000720592324 712855885 /nfs/dbraw/zinc/85/58/85/712855885.db2.gz VYMIFHJWNXQIRW-ZCFIWIBFSA-N 0 0 238.682 1.432 10 0 BDAERN CCc1ccc(CN[C@H](C)c2cn(C)nn2)o1 ZINC000720591877 712856024 /nfs/dbraw/zinc/85/60/24/712856024.db2.gz QRPORUTWOUHQQW-SECBINFHSA-N 0 0 234.303 1.821 10 0 BDAERN C[C@@H](Nc1nc2ccccc2[nH]1)c1cn(C)nn1 ZINC000720594785 712856378 /nfs/dbraw/zinc/85/63/78/712856378.db2.gz HRTYPBHVCFQABE-MRVPVSSYSA-N 0 0 242.286 1.865 10 0 BDAERN C[C@H](NC/C(Cl)=C/Cl)c1cn(C)nn1 ZINC000720595217 712856531 /nfs/dbraw/zinc/85/65/31/712856531.db2.gz JSXJIGVVZNZPFC-PJGJZCPTSA-N 0 0 235.118 1.785 10 0 BDAERN C[C@@H](N[C@@H](C)c1cn(C)nn1)c1cncc(F)c1 ZINC000720607893 712858527 /nfs/dbraw/zinc/85/85/27/712858527.db2.gz WZEQGWMBNRSUDC-BDAKNGLRSA-N 0 0 249.293 1.761 10 0 BDAERN CO[C@H](C)C[N@@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC000693473256 968936195 /nfs/dbraw/zinc/93/61/95/968936195.db2.gz FACKVOCAIZMASP-IVZWLZJFSA-N 0 0 215.293 1.064 10 0 BDAERN COCC(C)(C)C[N@H+]1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC000700585467 968980052 /nfs/dbraw/zinc/98/00/52/968980052.db2.gz DCHLCJPSWIQYHY-WDEREUQCSA-N 0 0 243.347 1.702 10 0 BDAERN CCO[C@H]1CCC[C@@H]([NH2+]CCCC(=O)[O-])C1 ZINC000720753176 969111491 /nfs/dbraw/zinc/11/14/91/969111491.db2.gz BILFKUASAVDJCJ-MNOVXSKESA-N 0 0 229.320 1.789 10 0 BDAERN O=C([O-])C1(C[N@@H+]2CC[C@H](C(F)(F)F)C2)CC1 ZINC000691572145 976369053 /nfs/dbraw/zinc/36/90/53/976369053.db2.gz PENPDNWKCFEYOC-ZETCQYMHSA-N 0 0 237.221 1.735 10 0 BDAERN C[N@H+](C[C@H]1CCC2(CCC2)O1)C(C)(C)C(=O)[O-] ZINC000712404298 977580931 /nfs/dbraw/zinc/58/09/31/977580931.db2.gz ATZZYEMIGQRQIR-SNVBAGLBSA-N 0 0 241.331 1.883 10 0 BDAERN CC[C@H](C)CC[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715310135 977737746 /nfs/dbraw/zinc/73/77/46/977737746.db2.gz ZRAWKDBZCQJAPW-DJLDLDEBSA-N 0 0 235.274 1.978 10 0 BDAERN O=C([O-])c1sccc1C[NH2+]C/C=C\CO ZINC000717454332 977901411 /nfs/dbraw/zinc/90/14/11/977901411.db2.gz PQYLWDQFLFNQLQ-UPHRSURJSA-N 0 0 227.285 1.084 10 0 BDAERN CO[C@]1(C(=O)[O-])CC[N@H+](Cc2cc(C)co2)C1 ZINC000718093391 977946864 /nfs/dbraw/zinc/94/68/64/977946864.db2.gz KPMAEJMTMDLIKQ-GFCCVEGCSA-N 0 0 239.271 1.264 10 0 BDAERN Cc1cn(C)nc1C[N@H+](C)C(C)(C)CC(=O)[O-] ZINC000723511693 978211614 /nfs/dbraw/zinc/21/16/14/978211614.db2.gz QUXTXWXUUYBCKH-UHFFFAOYSA-N 0 0 239.319 1.414 10 0 BDAERN CC(C)(CC[NH2+][C@H]1CCCOCC1)C(=O)[O-] ZINC000395623487 972814610 /nfs/dbraw/zinc/81/46/10/972814610.db2.gz YOYQSPYNTPSKCB-JTQLQIEISA-N 0 0 229.320 1.646 10 0 BDAERN CC1(C)C[N@H+](CCCCC(=O)[O-])[C@H]2COC[C@H]21 ZINC000323789699 971038493 /nfs/dbraw/zinc/03/84/93/971038493.db2.gz IEHMXZTUMBDONG-MNOVXSKESA-N 0 0 241.331 1.598 10 0 BDAERN Cc1ccnc(C[NH2+][C@@H](C(=O)[O-])C2CC2)c1 ZINC000328267244 971457663 /nfs/dbraw/zinc/45/76/63/971457663.db2.gz MWBAALOZUUIGAG-LLVKDONJSA-N 0 0 220.272 1.343 10 0 BDAERN CC[C@@](COC)([NH2+]C/C=C/Cl)C(=O)[O-] ZINC000328403343 971469836 /nfs/dbraw/zinc/46/98/36/971469836.db2.gz FDKXMOYARBVQDU-MOVJSRMASA-N 0 0 221.684 1.208 10 0 BDAERN CCC(CC)C[NH2+][C@](C)(COC)C(=O)[O-] ZINC000328498056 971482754 /nfs/dbraw/zinc/48/27/54/971482754.db2.gz ROAPRVRDDBFGGC-LLVKDONJSA-N 0 0 217.309 1.502 10 0 BDAERN CC[C@](COC)([NH2+]Cc1cccnc1)C(=O)[O-] ZINC000328548922 971495245 /nfs/dbraw/zinc/49/52/45/971495245.db2.gz QNBPUEMFLOKWGU-GFCCVEGCSA-N 0 0 238.287 1.051 10 0 BDAERN CC1(C)[C@H](O)CC[N@@H+]1Cc1cc(C(=O)[O-])co1 ZINC000380020594 971670218 /nfs/dbraw/zinc/67/02/18/971670218.db2.gz MQPRHMAFZLUFNK-SNVBAGLBSA-N 0 0 239.271 1.323 10 0 BDAERN CC1(C)OCC[C@H]1[NH2+]CCCCC(=O)[O-] ZINC000328245214 951123340 /nfs/dbraw/zinc/12/33/40/951123340.db2.gz MIPJJNQJLMUGSB-SECBINFHSA-N 0 0 215.293 1.398 10 0 BDAERN O=C([O-])C[N@@H+](CC1CC1)C[C@@H]1CCCC[C@@H]1O ZINC000328462697 951129672 /nfs/dbraw/zinc/12/96/72/951129672.db2.gz HWNFHZSTJMEESX-RYUDHWBXSA-N 0 0 241.331 1.334 10 0 BDAERN O=C([O-])CCCC[N@H+]1CCC[C@H](O)CC1 ZINC000378722393 951154239 /nfs/dbraw/zinc/15/42/39/951154239.db2.gz GXRMBHJIFIENKS-JTQLQIEISA-N 0 0 215.293 1.088 10 0 BDAERN CS[C@H]1CC[C@H]([N@H+](C)CCC(=O)[O-])C1 ZINC000379565173 951166778 /nfs/dbraw/zinc/16/67/78/951166778.db2.gz BNGKKQSQNWDORV-IUCAKERBSA-N 0 0 217.334 1.677 10 0 BDAERN C[C@H]1CSCC[N@H+](CCCCC(=O)[O-])C1 ZINC000379490908 951167730 /nfs/dbraw/zinc/16/77/30/951167730.db2.gz GUHKOYFLVXMWNJ-SNVBAGLBSA-N 0 0 231.361 1.926 10 0 BDAERN CC(C)[C@@H]([NH2+]CCn1cc(Cl)cn1)C(=O)[O-] ZINC000380618221 951191251 /nfs/dbraw/zinc/19/12/51/951191251.db2.gz ZWAFXTUUZNEWQK-SECBINFHSA-N 0 0 245.710 1.235 10 0 BDAERN CC[C@H](C)[C@H](C[NH2+]C[C@@H](C)C(=O)[O-])OC ZINC000381673779 951212080 /nfs/dbraw/zinc/21/20/80/951212080.db2.gz AHZYXIQNTJKQFC-AEJSXWLSSA-N 0 0 217.309 1.358 10 0 BDAERN C[C@H]1C[N@H+](CCC(C)(C)O)CC[C@H]1C(=O)[O-] ZINC000382550623 951224786 /nfs/dbraw/zinc/22/47/86/951224786.db2.gz FWMKXROJYGAGFW-VHSXEESVSA-N 0 0 229.320 1.190 10 0 BDAERN C[C@@H](O)CCC[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000383058106 951235663 /nfs/dbraw/zinc/23/56/63/951235663.db2.gz OOHQCRKMGMMWHS-RKDXNWHRSA-N 0 0 215.293 1.085 10 0 BDAERN C[C@@H](O)CCC[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC000383058102 951236856 /nfs/dbraw/zinc/23/68/56/951236856.db2.gz OOHQCRKMGMMWHS-BDAKNGLRSA-N 0 0 215.293 1.085 10 0 BDAERN Cc1nc(C[N@@H+]2CCC[C@H](CC(=O)[O-])C2)co1 ZINC000383913087 951261191 /nfs/dbraw/zinc/26/11/91/951261191.db2.gz YLFXAIJSXIWXKL-SNVBAGLBSA-N 0 0 238.287 1.670 10 0 BDAERN C[C@H]1[C@@H](O)CCC[N@@H+]1Cc1cccc(C(=O)[O-])c1 ZINC000384882314 951273123 /nfs/dbraw/zinc/27/31/23/951273123.db2.gz REHAQMSPFAGACO-GWCFXTLKSA-N 0 0 249.310 1.730 10 0 BDAERN C[C@@H]1[C@@H](CO)CC[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000385874706 951286632 /nfs/dbraw/zinc/28/66/32/951286632.db2.gz JXQIEESKSKAVNQ-ZWNOBZJWSA-N 0 0 249.310 1.588 10 0 BDAERN CC[C@@H](CCO)[NH2+]Cc1ncc(C(=O)[O-])s1 ZINC000381033484 971733127 /nfs/dbraw/zinc/73/31/27/971733127.db2.gz DTZQOIZCYJCVJK-ZETCQYMHSA-N 0 0 244.316 1.092 10 0 BDAERN CCc1nnc(C[NH2+][C@@H](C)CC(=O)[O-])s1 ZINC000391737697 951404475 /nfs/dbraw/zinc/40/44/75/951404475.db2.gz PQVGLAMDBIYIOW-LURJTMIESA-N 0 0 229.305 1.053 10 0 BDAERN CC(C)[C@H](CO)C[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000394025918 951447078 /nfs/dbraw/zinc/44/70/78/951447078.db2.gz MKLIGMXDHPQEPL-CXQJBGSLSA-N 0 0 243.347 1.484 10 0 BDAERN C[C@H](C[NH2+][C@@H](C)c1cccc(O)c1)C(=O)[O-] 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1.862 10 0 BDAERN CC(C)[C@@H]1[C@H](C)C(=O)NC12CCOCC2 ZINC000685960089 538907673 /nfs/dbraw/zinc/90/76/73/538907673.db2.gz ZAMVKYIPSREEEJ-VHSXEESVSA-N 0 0 211.305 1.574 10 0 BDAERN COCC(=O)[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685961193 538907919 /nfs/dbraw/zinc/90/79/19/538907919.db2.gz CPECRTVCAOEVTO-BDAKNGLRSA-N 0 0 243.303 1.363 10 0 BDAERN CC(=O)[C@H]1[C@H](CNC(=O)OC(C)(C)C)C1(F)F ZINC000685961737 538908690 /nfs/dbraw/zinc/90/86/90/538908690.db2.gz NPFQRVGEWRZVHE-YUMQZZPRSA-N 0 0 249.257 1.981 10 0 BDAERN COC(=O)CNC[C@@H](C)CC(C)(C)OC ZINC000685961503 538908760 /nfs/dbraw/zinc/90/87/60/538908760.db2.gz SAYMJQRJRGTRBS-VIFPVBQESA-N 0 0 217.309 1.200 10 0 BDAERN O[C@H]1Cc2ccccc2N[C@@H]1C(F)(F)F ZINC000685963100 538910207 /nfs/dbraw/zinc/91/02/07/538910207.db2.gz GKUDUDIXVHNGAK-IUCAKERBSA-N 0 0 217.190 1.946 10 0 BDAERN COc1ccc2c(c1)N[C@H](C(F)F)[C@@H](O)C2 ZINC000685963599 538910346 /nfs/dbraw/zinc/91/03/46/538910346.db2.gz TYXGRXBKTHAXLI-UWVGGRQHSA-N 0 0 229.226 1.658 10 0 BDAERN CCn1nc2c(c1N)CC(F)(F)CC2 ZINC000685952213 538896307 /nfs/dbraw/zinc/89/63/07/538896307.db2.gz ATAMIEFAVPIOQX-UHFFFAOYSA-N 0 0 201.220 1.609 10 0 BDAERN CCCn1nc(C(=O)OCC)c(C)c1N ZINC000685952247 538896366 /nfs/dbraw/zinc/89/63/66/538896366.db2.gz BVFDQEVAESYJBS-UHFFFAOYSA-N 0 0 211.265 1.360 10 0 BDAERN COC(=O)c1n[nH]nc1[C@@H]1CSCCS1 ZINC000685953172 538897367 /nfs/dbraw/zinc/89/73/67/538897367.db2.gz GQDSMJMZPFRKJF-YFKPBYRVSA-N 0 0 245.329 1.112 10 0 BDAERN C=C(OCC)c1nc(Cl)nc(N(C)C)n1 ZINC000685965304 538911462 /nfs/dbraw/zinc/91/14/62/538911462.db2.gz YYIBRUHPBGJPJM-UHFFFAOYSA-N 0 0 228.683 1.598 10 0 BDAERN [NH3+]CC[C@H]1Cc2cccc(C(=O)[O-])c2O1 ZINC000685965709 538912654 /nfs/dbraw/zinc/91/26/54/538912654.db2.gz PPLQUAJZFFVBKL-QMMMGPOBSA-N 0 0 207.229 1.037 10 0 BDAERN CC(=O)Nc1cccc([C@H]2CCN(C(C)=O)C2)c1 ZINC000616612035 349471762 /nfs/dbraw/zinc/47/17/62/349471762.db2.gz KLVLOIQJCGQYFH-ZDUSSCGKSA-N 0 0 246.310 1.981 10 0 BDAERN CCCc1nnc(N[C@H](C)CCO)s1 ZINC000153099301 136212689 /nfs/dbraw/zinc/21/26/89/136212689.db2.gz UYBXMFMNBPSFIQ-SSDOTTSWSA-N 0 0 215.322 1.673 10 0 BDAERN CC(=O)N1CC[C@H](c2ccc(CCO)cc2)C1 ZINC000616611846 349473875 /nfs/dbraw/zinc/47/38/75/349473875.db2.gz GYWIGOOITIKIKP-AWEZNQCLSA-N 0 0 233.311 1.557 10 0 BDAERN NC(=O)N1CC[C@@H](c2cccc(CO)c2)C1 ZINC000616611941 349475022 /nfs/dbraw/zinc/47/50/22/349475022.db2.gz ICIRPUJUFDPFKB-LLVKDONJSA-N 0 0 220.272 1.047 10 0 BDAERN Cc1nnnn1-c1ccccc1Br ZINC000036335828 343979037 /nfs/dbraw/zinc/97/90/37/343979037.db2.gz ZPAGCCPFRXHZMA-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN CCC(CC)(CO)NC(=O)NCC(F)(F)F ZINC000124479754 168328779 /nfs/dbraw/zinc/32/87/79/168328779.db2.gz UIOGAGBQPMWYBF-UHFFFAOYSA-N 0 0 242.241 1.399 10 0 BDAERN COc1ccc(CCc2cc(N)ncn2)cc1 ZINC000257759513 349483453 /nfs/dbraw/zinc/48/34/53/349483453.db2.gz CKTRBWQQMLCKSP-UHFFFAOYSA-N 0 0 229.283 1.853 10 0 BDAERN COc1cccc(Cc2cc(N)ncn2)c1 ZINC000257764928 349483844 /nfs/dbraw/zinc/48/38/44/349483844.db2.gz JUTWHQKDLFYHGM-UHFFFAOYSA-N 0 0 215.256 1.658 10 0 BDAERN Cc1cc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)on1 ZINC000247879985 177983398 /nfs/dbraw/zinc/98/33/98/177983398.db2.gz BTOKQOKYGLHKHA-GHMZBOCLSA-N 0 0 246.266 1.434 10 0 BDAERN CC(C)n1cc(O[C@H]2CCC[C@@H]2O)cn1 ZINC000162031532 538920734 /nfs/dbraw/zinc/92/07/34/538920734.db2.gz LHKDTXOJRHCMRV-QWRGUYRKSA-N 0 0 210.277 1.756 10 0 BDAERN Cc1cc(CN2CC[C@@H](c3cnn(C)c3)C2)no1 ZINC000116310897 178000677 /nfs/dbraw/zinc/00/06/77/178000677.db2.gz OAVOOZFIIZLCNG-LLVKDONJSA-N 0 0 246.314 1.706 10 0 BDAERN CN[C@H](c1ccsn1)c1ccncc1 ZINC000307386426 398151427 /nfs/dbraw/zinc/15/14/27/398151427.db2.gz JYCRQVRZRKZHCF-JTQLQIEISA-N 0 0 205.286 1.847 10 0 BDAERN Cc1cc(CNCc2c[nH]c(C)n2)on1 ZINC000054822548 178024867 /nfs/dbraw/zinc/02/48/67/178024867.db2.gz XCKHQMFWHRSSKH-UHFFFAOYSA-N 0 0 206.249 1.304 10 0 BDAERN Cc1cc(C[NH2+][C@H](C)C(=O)[O-])c(C)n1C ZINC000052790470 178037534 /nfs/dbraw/zinc/03/75/34/178037534.db2.gz ODZLHNVKSBFDHA-MRVPVSSYSA-N 0 0 210.277 1.205 10 0 BDAERN C[C@H](C(=O)N[C@@H]1CCC[C@H](O)C1)C(C)(F)F ZINC000645086586 398174815 /nfs/dbraw/zinc/17/48/15/398174815.db2.gz RBVRJUUBFPLJGX-HLTSFMKQSA-N 0 0 235.274 1.697 10 0 BDAERN Cc1cc(CNc2ncccc2N)no1 ZINC000044690949 178044692 /nfs/dbraw/zinc/04/46/92/178044692.db2.gz ZHNVNCNEXJUMFZ-UHFFFAOYSA-N 0 0 204.233 1.572 10 0 BDAERN Cc1cc(CNC2N=NC(=S)S2)no1 ZINC000044726343 178045365 /nfs/dbraw/zinc/04/53/65/178045365.db2.gz JVZHKWMEPZJDSY-UHFFFAOYSA-N 0 0 228.302 1.735 10 0 BDAERN C[C@H]([NH3+])[C@]1(CC(=O)[O-])CS[C@H](C)C1 ZINC000252104434 398185854 /nfs/dbraw/zinc/18/58/54/398185854.db2.gz ITJVLGFCFNUQMI-BKPPORCPSA-N 0 0 203.307 1.320 10 0 BDAERN Cc1cc(F)cc2c1CC/C2=C\C(N)=O ZINC000027409316 178079099 /nfs/dbraw/zinc/07/90/99/178079099.db2.gz ABYSEJMRCHFALY-VMPITWQZSA-N 0 0 205.232 1.949 10 0 BDAERN Cc1cc(F)ccc1NC(=O)c1nonc1N ZINC000049834924 178089241 /nfs/dbraw/zinc/08/92/41/178089241.db2.gz OZNCGCKIBPSNIY-UHFFFAOYSA-N 0 0 236.206 1.352 10 0 BDAERN C[C@@]1(Cn2cnnc2Cl)CCOC1 ZINC000306766284 398193065 /nfs/dbraw/zinc/19/30/65/398193065.db2.gz BILNWYWBEFENJW-QMMMGPOBSA-N 0 0 201.657 1.358 10 0 BDAERN Cc1cc(N(CCO)C2CCC2)nnc1C ZINC000302604738 178102161 /nfs/dbraw/zinc/10/21/61/178102161.db2.gz ZIZZBUAONHXIIE-UHFFFAOYSA-N 0 0 221.304 1.445 10 0 BDAERN Cc1cc(N(CC(N)=O)C2CCCC2)ccc1N ZINC000042428179 178102602 /nfs/dbraw/zinc/10/26/02/178102602.db2.gz VLDDIHGDDYPWQH-UHFFFAOYSA-N 0 0 247.342 1.812 10 0 BDAERN Cc1cc(N)ccc1NC(=O)[C@H](C)n1cccn1 ZINC000022175657 178105080 /nfs/dbraw/zinc/10/50/80/178105080.db2.gz QUGZZJFOAVRTPW-JTQLQIEISA-N 0 0 244.298 1.973 10 0 BDAERN Cc1cc(N)ccc1NC(=O)[C@H](C)n1cncn1 ZINC000019256747 178105894 /nfs/dbraw/zinc/10/58/94/178105894.db2.gz AANANURHAOJDAO-VIFPVBQESA-N 0 0 245.286 1.368 10 0 BDAERN Cc1cc(N)cnc1Sc1nc[nH]n1 ZINC000052813773 178108486 /nfs/dbraw/zinc/10/84/86/178108486.db2.gz HIIATIYPDFRXBC-UHFFFAOYSA-N 0 0 207.262 1.242 10 0 BDAERN Cc1cc(N)nn1[C@@H]1CCCCC[C@H]1O ZINC000054600761 178110587 /nfs/dbraw/zinc/11/05/87/178110587.db2.gz AWMHKZNFWCHOEY-NXEZZACHSA-N 0 0 209.293 1.640 10 0 BDAERN CCC(CC)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337800403 168339686 /nfs/dbraw/zinc/33/96/86/168339686.db2.gz YPIVQRIUXLDKET-WPRPVWTQSA-N 0 0 226.320 1.206 10 0 BDAERN Cc1cc(N2CCC[C@@H]2Cn2ccnc2)ncn1 ZINC000301546788 178114071 /nfs/dbraw/zinc/11/40/71/178114071.db2.gz LGJGYYTWOIRHPP-GFCCVEGCSA-N 0 0 243.314 1.651 10 0 BDAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](c2nccs2)C1 ZINC000309747434 136219451 /nfs/dbraw/zinc/21/94/51/136219451.db2.gz JNEVIHAOZBCBKW-DTWKUNHWSA-N 0 0 240.328 1.796 10 0 BDAERN Cc1nnc(CN[C@@H]2CCC[C@]2(C)CO)o1 ZINC000309880046 136219814 /nfs/dbraw/zinc/21/98/14/136219814.db2.gz VCLJMLJAHDBRMG-MWLCHTKSSA-N 0 0 225.292 1.019 10 0 BDAERN COC(=O)[C@H](C)CSC[C@@H](O)C(C)(C)C ZINC000336706120 398204487 /nfs/dbraw/zinc/20/44/87/398204487.db2.gz RESDLWAWJGLSOG-RKDXNWHRSA-N 0 0 234.361 1.936 10 0 BDAERN Cc1cc(NC(=O)Cc2csc(N)n2)on1 ZINC000055270905 178134404 /nfs/dbraw/zinc/13/44/04/178134404.db2.gz FZUFSTSEQWONGB-UHFFFAOYSA-N 0 0 238.272 1.203 10 0 BDAERN O=c1[nH]ncc2ccn(Cc3ccccc3)c21 ZINC000261507970 398208978 /nfs/dbraw/zinc/20/89/78/398208978.db2.gz OKPAQVDUXXJLBG-UHFFFAOYSA-N 0 0 225.251 1.773 10 0 BDAERN O=C(OC[C@H]1OC[C@H](O)S1)c1ccccc1 ZINC000261508789 398208979 /nfs/dbraw/zinc/20/89/79/398208979.db2.gz WXHXZKLUDXHATI-ZJUUUORDSA-N 0 0 240.280 1.251 10 0 BDAERN Cc1cc(NC(=O)c2ccc(N)c(F)c2)n(C)n1 ZINC000054405216 178149990 /nfs/dbraw/zinc/14/99/90/178149990.db2.gz PCIQODBABNJUCZ-UHFFFAOYSA-N 0 0 248.261 1.702 10 0 BDAERN Cc1cc(S(N)(=O)=O)c(C)cc1F ZINC000306848439 398218708 /nfs/dbraw/zinc/21/87/08/398218708.db2.gz MOBZMIYFIRYUBY-UHFFFAOYSA-N 0 0 203.238 1.090 10 0 BDAERN CC(C)Cn1ncnc1CN[C@@H]1CCO[C@@H]1C ZINC000149673972 192027768 /nfs/dbraw/zinc/02/77/68/192027768.db2.gz VBZSYJGIQNABPD-GHMZBOCLSA-N 0 0 238.335 1.201 10 0 BDAERN Cc1cc(NC[C@H]2CCCOC2)nnc1C ZINC000302828565 178169471 /nfs/dbraw/zinc/16/94/71/178169471.db2.gz IWRHSVQQTIMAFJ-LLVKDONJSA-N 0 0 221.304 1.932 10 0 BDAERN CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCS1 ZINC000606291876 538930238 /nfs/dbraw/zinc/93/02/38/538930238.db2.gz NGTKTRKPWXYXER-VIFPVBQESA-N 0 0 245.344 1.928 10 0 BDAERN CC(C)N1CCO[C@H](c2ncccn2)C1 ZINC000616648140 398221460 /nfs/dbraw/zinc/22/14/60/398221460.db2.gz RVRLDENVLKOGIX-JTQLQIEISA-N 0 0 207.277 1.258 10 0 BDAERN Cc1cc(N[C@@H](C)[C@@H](C)CO)nnc1C ZINC000302788153 178178934 /nfs/dbraw/zinc/17/89/34/178178934.db2.gz BUODKKOFWSYWQM-IUCAKERBSA-N 0 0 209.293 1.522 10 0 BDAERN COc1cc(OC)nc(N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000645382318 398222837 /nfs/dbraw/zinc/22/28/37/398222837.db2.gz HFNYZHJJJSEVIM-IVZWLZJFSA-N 0 0 249.314 1.516 10 0 BDAERN Cc1cc(N[C@H](C)[C@H](C)CO)nnc1C ZINC000302788154 178185460 /nfs/dbraw/zinc/18/54/60/178185460.db2.gz BUODKKOFWSYWQM-RKDXNWHRSA-N 0 0 209.293 1.522 10 0 BDAERN Cc1cc(N[C@H](C)[C@@H]2CCCO2)ncn1 ZINC000040727189 178186468 /nfs/dbraw/zinc/18/64/68/178186468.db2.gz QZWUMOIKKYAPSW-ZJUUUORDSA-N 0 0 207.277 1.764 10 0 BDAERN Cc1cc(=O)c2c(O)c(O)c(C)oc-2c1 ZINC000013484877 178197851 /nfs/dbraw/zinc/19/78/51/178197851.db2.gz BUDFSMORTDVVOU-UHFFFAOYSA-N 0 0 206.197 1.821 10 0 BDAERN Cc1cc(O)cc2c(=O)oc(C[C@@H](C)O)cc12 ZINC000031158464 178199102 /nfs/dbraw/zinc/19/91/02/178199102.db2.gz QTIXOFRUBMRMTF-MRVPVSSYSA-N 0 0 234.251 1.730 10 0 BDAERN Cc1cc(OC2CC2)ccc1S(N)(=O)=O ZINC000095723727 178207543 /nfs/dbraw/zinc/20/75/43/178207543.db2.gz CXPIEOXJIDVEOK-UHFFFAOYSA-N 0 0 227.285 1.184 10 0 BDAERN Cc1cc(OCc2cnn(C)c2)ccc1N ZINC000050530834 178213387 /nfs/dbraw/zinc/21/33/87/178213387.db2.gz NXOJGEFGQRSQKR-UHFFFAOYSA-N 0 0 217.272 1.890 10 0 BDAERN Cc1cc(O[C@H](C)C(=O)NC2CC2)ccc1N ZINC000020388963 178213391 /nfs/dbraw/zinc/21/33/91/178213391.db2.gz SUWYCARAYGEPAX-SECBINFHSA-N 0 0 234.299 1.623 10 0 BDAERN CCC1(CC)CN(CC(F)(F)CN)C1 ZINC000164946138 538934568 /nfs/dbraw/zinc/93/45/68/538934568.db2.gz XJIKGRVFTKZGJH-UHFFFAOYSA-N 0 0 206.280 1.702 10 0 BDAERN Nc1nsc(CCc2ccccc2)n1 ZINC000070839319 361780997 /nfs/dbraw/zinc/78/09/97/361780997.db2.gz PHTMHRGEUKFJDH-UHFFFAOYSA-N 0 0 205.286 1.906 10 0 BDAERN Cc1nn(-c2cc(F)ncn2)cc1Cl ZINC000150163211 349522210 /nfs/dbraw/zinc/52/22/10/349522210.db2.gz FSSFMJWJVGBKPR-UHFFFAOYSA-N 0 0 212.615 1.763 10 0 BDAERN Cc1cc([C@@H](C)N[C@@H]2CCO[C@@H]2C)no1 ZINC000293678884 178231497 /nfs/dbraw/zinc/23/14/97/178231497.db2.gz NCIOKKMMZDVVHJ-OPRDCNLKSA-N 0 0 210.277 1.811 10 0 BDAERN CCC(CC)CNC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000104553044 168356714 /nfs/dbraw/zinc/35/67/14/168356714.db2.gz LLZMESQYLFUZLK-NXEZZACHSA-N 0 0 227.304 1.348 10 0 BDAERN Cc1cc([C@H](C(=O)[O-])[NH+](C)C)cc(C)c1O ZINC000037358530 178243786 /nfs/dbraw/zinc/24/37/86/178243786.db2.gz PKFBMRMFISGKSN-SNVBAGLBSA-N 0 0 223.272 1.696 10 0 BDAERN c1cc([C@@H]2NCCc3ccccc32)no1 ZINC000616589154 349525298 /nfs/dbraw/zinc/52/52/98/349525298.db2.gz VXDMOGZUHQAXPV-GFCCVEGCSA-N 0 0 200.241 1.910 10 0 BDAERN C[C@H](O)[C@@H]1CCN(c2ccc(C=O)s2)C1 ZINC000165892185 538938095 /nfs/dbraw/zinc/93/80/95/538938095.db2.gz UXZPOIDWVCZKJY-DTWKUNHWSA-N 0 0 225.313 1.768 10 0 BDAERN CCCCCn1cc(N)c(C(=O)OC)n1 ZINC000229719774 538940547 /nfs/dbraw/zinc/94/05/47/538940547.db2.gz VGKNPHKDVUZWEU-UHFFFAOYSA-N 0 0 211.265 1.442 10 0 BDAERN COC(=O)c1occc1CN[C@@H]1CCO[C@H]1C ZINC000134238129 398242260 /nfs/dbraw/zinc/24/22/60/398242260.db2.gz IIUMNAVXYHPHLH-WCBMZHEXSA-N 0 0 239.271 1.333 10 0 BDAERN CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1C[C@@H]1C ZINC000126441402 323003627 /nfs/dbraw/zinc/00/36/27/323003627.db2.gz CELCJEXPTCFJIX-GARJFASQSA-N 0 0 226.320 1.605 10 0 BDAERN CCC[C@@H](C)Cn1cc(N)c(C(N)=O)n1 ZINC000229730909 538940794 /nfs/dbraw/zinc/94/07/94/538940794.db2.gz ZOXUQZFBJFCFRG-SSDOTTSWSA-N 0 0 210.281 1.000 10 0 BDAERN CCn1c(COC)n[n-]c1=[NH+]C(C)(C)C ZINC000379964407 398243470 /nfs/dbraw/zinc/24/34/70/398243470.db2.gz YDOWIUBBTFSTQV-UHFFFAOYSA-N 0 0 212.297 1.077 10 0 BDAERN CO[C@H](C)CS(=O)(=O)N[C@@H](C)CC1CC1 ZINC000195250620 136229416 /nfs/dbraw/zinc/22/94/16/136229416.db2.gz BFXMBWNOHUPSML-DTWKUNHWSA-N 0 0 235.349 1.129 10 0 BDAERN Cc1cc2ncc([C@@H](C)[NH2+]CC(=O)[O-])c(C)n2n1 ZINC000036722748 178303895 /nfs/dbraw/zinc/30/38/95/178303895.db2.gz KGITZWJVZWKKIJ-MRVPVSSYSA-N 0 0 248.286 1.081 10 0 BDAERN Cc1cc2nc3[nH]nc(N)c3nc2cc1C ZINC000005543961 178304145 /nfs/dbraw/zinc/30/41/45/178304145.db2.gz BMQPRCMBRYZQBH-UHFFFAOYSA-N 0 0 213.244 1.705 10 0 BDAERN Cc1cc2nnc(-c3ccc(N)cc3)n2cn1 ZINC000050194610 178304764 /nfs/dbraw/zinc/30/47/64/178304764.db2.gz YYAAXJGFGAGHCO-UHFFFAOYSA-N 0 0 225.255 1.682 10 0 BDAERN Cc1cc2cc(O)c(C)c(O)c2c(=O)o1 ZINC000075607025 178296504 /nfs/dbraw/zinc/29/65/04/178296504.db2.gz VWQBFGBCLXWGQH-UHFFFAOYSA-N 0 0 206.197 1.821 10 0 BDAERN Cc1ccc(-c2ccc(CO)cn2)cn1 ZINC000116173244 178324650 /nfs/dbraw/zinc/32/46/50/178324650.db2.gz WQSGMTXRHCPMLU-UHFFFAOYSA-N 0 0 200.241 1.944 10 0 BDAERN CCC(CC)N(C)C(=O)c1cc(N)c[nH]1 ZINC000036863399 168367893 /nfs/dbraw/zinc/36/78/93/168367893.db2.gz MTOJYJXAPDVNGH-UHFFFAOYSA-N 0 0 209.293 1.858 10 0 BDAERN Cc1ccc(-c2ccnc3nc(N)nn32)cc1 ZINC000072416369 178327459 /nfs/dbraw/zinc/32/74/59/178327459.db2.gz BOYWWCNVXGYYFM-UHFFFAOYSA-N 0 0 225.255 1.682 10 0 BDAERN Cc1cc2oc(=O)cc(CO)c2cc1C ZINC000021951437 178306622 /nfs/dbraw/zinc/30/66/22/178306622.db2.gz KVJWFJMYXCOXRT-UHFFFAOYSA-N 0 0 204.225 1.902 10 0 BDAERN Cc1cc2nnc([C@H]([NH3+])CC(C)C)n2cn1 ZINC000050194532 178307249 /nfs/dbraw/zinc/30/72/49/178307249.db2.gz IHUIAGSMFRIBJV-SECBINFHSA-N 0 0 219.292 1.479 10 0 BDAERN CCC(CC)N(C)C(=O)c1cc(N)cn1C ZINC000036863402 168367471 /nfs/dbraw/zinc/36/74/71/168367471.db2.gz UOMYBYZISVGCJQ-UHFFFAOYSA-N 0 0 223.320 1.868 10 0 BDAERN Cc1ccc(-c2nc(N)cc(=O)[nH]2)cc1F ZINC000020594185 178335186 /nfs/dbraw/zinc/33/51/86/178335186.db2.gz URKOXGQHCZNJIL-UHFFFAOYSA-N 0 0 219.219 1.467 10 0 BDAERN Cc1ccc(-c2noc(-c3nonc3N)n2)cc1 ZINC000055163508 178342085 /nfs/dbraw/zinc/34/20/85/178342085.db2.gz VYTUCHPJHNRKDY-UHFFFAOYSA-N 0 0 243.226 1.677 10 0 BDAERN Cc1c(N)c(=O)n(-c2ccc(C)cc2)n1C ZINC000034977612 178344854 /nfs/dbraw/zinc/34/48/54/178344854.db2.gz 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344898189 /nfs/dbraw/zinc/89/81/89/344898189.db2.gz BYAODAKQSLOCRS-SECBINFHSA-N 0 0 249.079 1.788 10 0 BDAERN Cn1nccc1C(=O)c1ccncc1F ZINC000135815861 344898500 /nfs/dbraw/zinc/89/85/00/344898500.db2.gz MFKHREXTIVIKPQ-UHFFFAOYSA-N 0 0 205.192 1.185 10 0 BDAERN C[C@@]1(O)CCN(c2ccc(C=O)cc2)C1 ZINC000235383076 344899161 /nfs/dbraw/zinc/89/91/61/344899161.db2.gz GZDRLKSVRVDDJO-GFCCVEGCSA-N 0 0 205.257 1.460 10 0 BDAERN C[C@H](O)C(C)(C)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000408334189 537876256 /nfs/dbraw/zinc/87/62/56/537876256.db2.gz MIYWBKSYPZQJRP-LPEHRKFASA-N 0 0 229.320 1.077 10 0 BDAERN Clc1nccc(NCc2ncc[nH]2)n1 ZINC000224471493 344925453 /nfs/dbraw/zinc/92/54/53/344925453.db2.gz BHPAWXLHEOMULG-UHFFFAOYSA-N 0 0 209.640 1.465 10 0 BDAERN C[C@H](N)c1nnc(NCc2ccccc2)o1 ZINC000235515550 344929319 /nfs/dbraw/zinc/92/93/19/344929319.db2.gz YXCIMKKZDCZNLP-QMMMGPOBSA-N 0 0 218.260 1.701 10 0 BDAERN O=Cc1ccc(N2CCC(CO)CC2)s1 ZINC000070609219 537874100 /nfs/dbraw/zinc/87/41/00/537874100.db2.gz 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214.290 1.352 10 0 BDAERN C[C@H](O)[C@@H](O)Cc1c(F)cccc1F ZINC000235599744 344951346 /nfs/dbraw/zinc/95/13/46/344951346.db2.gz MCHUVZXWTQTPQI-WKEGUHRASA-N 0 0 202.200 1.249 10 0 BDAERN Cc1csc(N(C)C(=O)[C@H]2CC[C@@H](C)O2)n1 ZINC000153806710 344981148 /nfs/dbraw/zinc/98/11/48/344981148.db2.gz BPBYKPUIHNRQLY-RKDXNWHRSA-N 0 0 240.328 1.982 10 0 BDAERN CC[C@H]1COCCN1C1N=NC(=S)S1 ZINC000044241537 344992002 /nfs/dbraw/zinc/99/20/02/344992002.db2.gz DRDNNPMJQFNVGY-LURJTMIESA-N 0 0 231.346 1.442 10 0 BDAERN C[C@@H]1CN(C2N=NC(=S)S2)[C@H](C)CO1 ZINC000044241705 344992010 /nfs/dbraw/zinc/99/20/10/344992010.db2.gz VWSDKMLOXXPINK-PHDIDXHHSA-N 0 0 231.346 1.440 10 0 BDAERN CN(C1N=NC(=S)S1)C1CCOCC1 ZINC000044241530 344992019 /nfs/dbraw/zinc/99/20/19/344992019.db2.gz ZTOGTAXMIWZARO-UHFFFAOYSA-N 0 0 231.346 1.442 10 0 BDAERN CC[C@@H]1CN(C2N=NC(=S)S2)CCO1 ZINC000044241714 344992115 /nfs/dbraw/zinc/99/21/15/344992115.db2.gz XIPBFJGWPNPRGI-ZCFIWIBFSA-N 0 0 231.346 1.442 10 0 BDAERN Cc1ccc(O)c(N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000040537730 178802799 /nfs/dbraw/zinc/80/27/99/178802799.db2.gz LZQHJXVGVVSWLK-SECBINFHSA-N 0 0 241.312 1.300 10 0 BDAERN [NH3+][C@@H](CC(=O)[O-])c1coc2ccccc21 ZINC000044396292 345051310 /nfs/dbraw/zinc/05/13/10/345051310.db2.gz UQFGBGXUCLNNIE-VIFPVBQESA-N 0 0 205.213 1.907 10 0 BDAERN CNc1cc(Br)cnc1C(=O)OC ZINC000238325436 345025032 /nfs/dbraw/zinc/02/50/32/345025032.db2.gz NLQSBMAQBYYCST-UHFFFAOYSA-N 0 0 245.076 1.672 10 0 BDAERN COC(=O)[C@H](N)Cc1c(F)cc(Cl)cc1F ZINC000044331592 345026365 /nfs/dbraw/zinc/02/63/65/345026365.db2.gz ILBYRSCBAATYQZ-SECBINFHSA-N 0 0 249.644 1.661 10 0 BDAERN COC(=O)[C@H](N)Cc1c(Cl)cncc1Cl ZINC000044331242 345026494 /nfs/dbraw/zinc/02/64/94/345026494.db2.gz NLFQHWFVQLOXCL-MRVPVSSYSA-N 0 0 249.097 1.431 10 0 BDAERN Cn1c(C(F)(F)F)nc2ccc(N)cc2c1=O ZINC000011848872 345031405 /nfs/dbraw/zinc/03/14/05/345031405.db2.gz NGJBGKKKXUHABL-UHFFFAOYSA-N 0 0 243.188 1.535 10 0 BDAERN COC(=O)Cc1c(O)cccc1Br ZINC000238382896 345037014 /nfs/dbraw/zinc/03/70/14/345037014.db2.gz NNVKVSPTBGTHBD-UHFFFAOYSA-N 0 0 245.072 1.870 10 0 BDAERN Cc1ccc(OC(F)(F)F)c(CO)n1 ZINC000238462936 345053200 /nfs/dbraw/zinc/05/32/00/345053200.db2.gz LWMZIMBEXCNTDK-UHFFFAOYSA-N 0 0 207.151 1.781 10 0 BDAERN CC(C)N(C)C(=O)NC[C@H](O)C(C)(C)C ZINC000408282768 345039123 /nfs/dbraw/zinc/03/91/23/345039123.db2.gz ATORMEBHPAXKQL-VIFPVBQESA-N 0 0 216.325 1.443 10 0 BDAERN FC(F)Oc1cnc(Br)cn1 ZINC000238531657 345070362 /nfs/dbraw/zinc/07/03/62/345070362.db2.gz ZTWLOEJUYLLHCK-UHFFFAOYSA-N 0 0 224.992 1.841 10 0 BDAERN FC(F)Oc1nccnc1Br ZINC000238532810 345071328 /nfs/dbraw/zinc/07/13/28/345071328.db2.gz BFXSFXJRHPAQJE-UHFFFAOYSA-N 0 0 224.992 1.841 10 0 BDAERN C[C@@H]1C[C@H](C(=O)NCCC2(C)CC2)CC(=O)N1 ZINC000408296069 345071804 /nfs/dbraw/zinc/07/18/04/345071804.db2.gz YXYYGHYRJQGTDO-ZJUUUORDSA-N 0 0 238.331 1.208 10 0 BDAERN CCOC(=O)c1noc(-c2cnoc2C)n1 ZINC000071047661 537887088 /nfs/dbraw/zinc/88/70/88/537887088.db2.gz 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345192731 /nfs/dbraw/zinc/19/27/31/345192731.db2.gz NHJDNNDBLKFJRS-IUCAKERBSA-N 0 0 213.302 1.912 10 0 BDAERN C[C@@H](CO)Nc1ncc(Cl)cc1N ZINC000148032440 345195277 /nfs/dbraw/zinc/19/52/77/345195277.db2.gz NQRKVFDXCQJSNK-YFKPBYRVSA-N 0 0 201.657 1.110 10 0 BDAERN C[C@H](CO)Nc1ncc(Cl)cc1N ZINC000148032687 345195556 /nfs/dbraw/zinc/19/55/56/345195556.db2.gz NQRKVFDXCQJSNK-RXMQYKEDSA-N 0 0 201.657 1.110 10 0 BDAERN C[C@H]1C[C@@](O)(c2ccncc2F)CS1 ZINC000157358683 345202227 /nfs/dbraw/zinc/20/22/27/345202227.db2.gz BUWZSMJRNJDLCP-XVKPBYJWSA-N 0 0 213.277 1.934 10 0 BDAERN C[C@@H]1C[C@H](C(F)F)n2ncc(N)c2N1 ZINC000720939463 537891482 /nfs/dbraw/zinc/89/14/82/537891482.db2.gz DRKKEDPFNJSTIJ-INEUFUBQSA-N 0 0 202.208 1.476 10 0 BDAERN CCC1=NC2=N[C@@H](C)C[C@H](C(F)F)N2N1 ZINC000720938752 537892878 /nfs/dbraw/zinc/89/28/78/537892878.db2.gz AMMNTJSCXRSVKS-NTSWFWBYSA-N 0 0 216.235 1.397 10 0 BDAERN Cc1cnc(-c2ncc(C=O)s2)nc1 ZINC000132722854 345340978 /nfs/dbraw/zinc/34/09/78/345340978.db2.gz 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/nfs/dbraw/zinc/84/57/58/345845758.db2.gz VVSPKWAHVAJZAC-UHFFFAOYSA-N 0 0 242.282 1.071 10 0 BDAERN C[C@H]1ON(C)[C@@H](c2ccccc2)[C@@H]1C=O ZINC000215379712 345846089 /nfs/dbraw/zinc/84/60/89/345846089.db2.gz KQJTWCMTTFBYMD-JLLWLGSASA-N 0 0 205.257 1.808 10 0 BDAERN CC(C)COc1ncnc2[nH]cc(C=O)c21 ZINC000218584580 345853992 /nfs/dbraw/zinc/85/39/92/345853992.db2.gz CEOKQTRPSZXLNE-UHFFFAOYSA-N 0 0 219.244 1.805 10 0 BDAERN Cc1nc(N2CCN(C)CC2)sc1C=O ZINC000054966743 345857482 /nfs/dbraw/zinc/85/74/82/345857482.db2.gz WWAMFOHOQSKTRB-UHFFFAOYSA-N 0 0 225.317 1.016 10 0 BDAERN COC(=O)Cc1cccc(N2CCC2)c1 ZINC000219515450 345859265 /nfs/dbraw/zinc/85/92/65/345859265.db2.gz MSPVJLQSTROFGA-UHFFFAOYSA-N 0 0 205.257 1.612 10 0 BDAERN Nc1cnc(COCc2ccccc2)[nH]c1=O ZINC000221160046 345862980 /nfs/dbraw/zinc/86/29/80/345862980.db2.gz XLXGZYYAOXQYRP-UHFFFAOYSA-N 0 0 231.255 1.069 10 0 BDAERN O=C1CCC[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000034409378 345826971 /nfs/dbraw/zinc/82/69/71/345826971.db2.gz 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225.332 1.556 10 0 BDAERN O=[N+]([O-])/C(=C/c1ccccc1Cl)CO ZINC000143393564 345865354 /nfs/dbraw/zinc/86/53/54/345865354.db2.gz NBQYCZPCZUYNLP-VMPITWQZSA-N 0 0 213.620 1.950 10 0 BDAERN Cc1cccc(C(=O)NC#N)c1Br ZINC000235779707 345868686 /nfs/dbraw/zinc/86/86/86/345868686.db2.gz PXDSTKJKTXGFQK-UHFFFAOYSA-N 0 0 239.072 1.968 10 0 BDAERN CC[C@H]1CN(c2csc(C=O)c2)C[C@H]1O ZINC000306739240 537916772 /nfs/dbraw/zinc/91/67/72/537916772.db2.gz SCPXWFVZWBSEMQ-GZMMTYOYSA-N 0 0 225.313 1.768 10 0 BDAERN C[C@@H]1CN(c2ccccc2C=O)C[C@@H]1O ZINC000306750612 537916858 /nfs/dbraw/zinc/91/68/58/537916858.db2.gz KTNFIONLTMRNST-SKDRFNHKSA-N 0 0 205.257 1.316 10 0 BDAERN C[C@H]1[C@@H](O)CCCN1c1ccc(C=O)o1 ZINC000307036931 537920553 /nfs/dbraw/zinc/92/05/53/537920553.db2.gz OPFNCCXUEWKFMC-WPRPVWTQSA-N 0 0 209.245 1.442 10 0 BDAERN O=Cc1cn(-c2cccc(F)c2F)nn1 ZINC000084930083 345927968 /nfs/dbraw/zinc/92/79/68/345927968.db2.gz OBUWCMPEDFOROX-UHFFFAOYSA-N 0 0 209.155 1.358 10 0 BDAERN 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537923626 /nfs/dbraw/zinc/92/36/26/537923626.db2.gz JTWRTJSGNBWUAB-UHFFFAOYSA-N 0 0 209.220 1.209 10 0 BDAERN C[C@@H]1[C@H](CO)CCN1c1ccc(C=O)o1 ZINC000307595026 537923717 /nfs/dbraw/zinc/92/37/17/537923717.db2.gz KZKAEHQCBPUBHI-BDAKNGLRSA-N 0 0 209.245 1.299 10 0 BDAERN Cc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1F ZINC000087285379 345938629 /nfs/dbraw/zinc/93/86/29/345938629.db2.gz KQWZERSRBPLMRD-UHFFFAOYSA-N 0 0 220.203 1.178 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@@]12COC(C)(C)C2 ZINC000307500918 537923953 /nfs/dbraw/zinc/92/39/53/537923953.db2.gz MVNYYGDPJIRJMZ-IUCAKERBSA-N 0 0 220.652 1.062 10 0 BDAERN NNC(=O)[C@@H]1CC=C(c2ccc(F)cc2)CC1 ZINC000145869017 345945248 /nfs/dbraw/zinc/94/52/48/345945248.db2.gz JSARDTMIRSNPGX-LLVKDONJSA-N 0 0 234.274 1.999 10 0 BDAERN Cc1ncc(C[C@H](O)c2cn[nH]c2)s1 ZINC000718946826 537925024 /nfs/dbraw/zinc/92/50/24/537925024.db2.gz YQGGXWBVWCBQTI-VIFPVBQESA-N 0 0 209.274 1.451 10 0 BDAERN C[C@@H](CC(=O)N1CC=CCN1)C(F)(F)F ZINC000628218833 345947842 /nfs/dbraw/zinc/94/78/42/345947842.db2.gz RXRSNLCQFKDHKB-ZETCQYMHSA-N 0 0 222.210 1.478 10 0 BDAERN Cc1ccc2c(c1)N[C@H]1COC[C@H]1C(=O)N2 ZINC000082368507 178947541 /nfs/dbraw/zinc/94/75/41/178947541.db2.gz NHWYUBMADFSGEJ-KCJUWKMLSA-N 0 0 218.256 1.374 10 0 BDAERN Cc1cc(Cl)ccc1[C@@H](O)[C@@H]([NH3+])C(=O)[O-] ZINC000235856862 345949723 /nfs/dbraw/zinc/94/97/23/345949723.db2.gz XRDJJNGTZIFXIQ-RKDXNWHRSA-N 0 0 229.663 1.094 10 0 BDAERN O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CC=CCN1 ZINC000628219438 345950704 /nfs/dbraw/zinc/95/07/04/345950704.db2.gz NAWIPOBBPSHRQN-GRYCIOLGSA-N 0 0 218.300 1.492 10 0 BDAERN CC(C)(C(=O)N1CC=CCN1)C(F)F ZINC000628220552 345951683 /nfs/dbraw/zinc/95/16/83/345951683.db2.gz AIWBCMLCVCCUPY-UHFFFAOYSA-N 0 0 204.220 1.181 10 0 BDAERN O=C([C@H]1CCCC(F)(F)C1)N1CC=CCN1 ZINC000628221185 345952924 /nfs/dbraw/zinc/95/29/24/345952924.db2.gz YNCCTBJLYPROJQ-VIFPVBQESA-N 0 0 230.258 1.715 10 0 BDAERN C[C@@H]1[C@H](c2ccccc2)OC(=O)CC(=O)N1C ZINC000032155158 345989741 /nfs/dbraw/zinc/98/97/41/345989741.db2.gz VWGLSJADRJXISE-NOZJJQNGSA-N 0 0 233.267 1.522 10 0 BDAERN CC(C)(C)OC(=O)NCn1nnc2ccccc21 ZINC000005632437 346032787 /nfs/dbraw/zinc/03/27/87/346032787.db2.gz IJLFUQMNYDWDIH-UHFFFAOYSA-N 0 0 248.286 1.914 10 0 BDAERN Oc1ccc2c(c1)CC[C@H]2N1CCOCC1 ZINC000148090905 346032899 /nfs/dbraw/zinc/03/28/99/346032899.db2.gz CZEHGRPCMSJILV-CYBMUJFWSA-N 0 0 219.284 1.712 10 0 BDAERN CCC[C@@H]1C[C@@H]1Nc1cnc(C(=O)OC)cn1 ZINC000300588312 346060478 /nfs/dbraw/zinc/06/04/78/346060478.db2.gz RKIGCSAPUXRUIC-BDAKNGLRSA-N 0 0 235.287 1.864 10 0 BDAERN Nc1c(Br)cnn1C[C@@H]1CCCO1 ZINC000148858731 346060717 /nfs/dbraw/zinc/06/07/17/346060717.db2.gz RKNXRFBWDIZGRV-LURJTMIESA-N 0 0 246.108 1.407 10 0 BDAERN CCOC(=O)c1cnc2[nH]ccc2c1F ZINC000095919827 346077587 /nfs/dbraw/zinc/07/75/87/346077587.db2.gz SOAOINILQAZSRT-UHFFFAOYSA-N 0 0 208.192 1.879 10 0 BDAERN CCCS(=O)(=O)c1ncc(Cl)cc1N ZINC000148423945 346107614 /nfs/dbraw/zinc/10/76/14/346107614.db2.gz LCUDBKBINPNKKI-UHFFFAOYSA-N 0 0 234.708 1.501 10 0 BDAERN Cc1ccc2nc3c(c(=O)n2c1)CCC3 ZINC000029335628 178979979 /nfs/dbraw/zinc/97/99/79/178979979.db2.gz MNDQKOHKXQFUTG-UHFFFAOYSA-N 0 0 200.241 1.492 10 0 BDAERN C[C@@H]1C[C@H](Cn2cnc(N)n2)C[C@H](C)O1 ZINC000724488732 537953851 /nfs/dbraw/zinc/95/38/51/537953851.db2.gz KGDVCFVACKQMOI-BRPSZJMVSA-N 0 0 210.281 1.064 10 0 BDAERN C[C@@H]1CC(Cn2cnc(N)n2)C[C@@H](C)O1 ZINC000724488733 537953875 /nfs/dbraw/zinc/95/38/75/537953875.db2.gz KGDVCFVACKQMOI-HTQZYQBOSA-N 0 0 210.281 1.064 10 0 BDAERN CCn1nc(C)c([C@@H](C)S(=O)(=O)NC)c1C ZINC000669375422 537954008 /nfs/dbraw/zinc/95/40/08/537954008.db2.gz KAVPIJNMBOAJGJ-SECBINFHSA-N 0 0 245.348 1.130 10 0 BDAERN CNS(=O)(=O)[C@H]1CC(C)(C)C[C@H]1C ZINC000669375304 537954021 /nfs/dbraw/zinc/95/40/21/537954021.db2.gz HSQXVFZZFNSSFB-SFYZADRCSA-N 0 0 205.323 1.360 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCc2cc(F)ccc21 ZINC000669375434 537954275 /nfs/dbraw/zinc/95/42/75/537954275.db2.gz KFKPRLCBUSSSLD-SNVBAGLBSA-N 0 0 229.276 1.362 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1sc(C)nc1C ZINC000669375293 537954722 /nfs/dbraw/zinc/95/47/22/537954722.db2.gz HPDPEQIRXJKUBE-LURJTMIESA-N 0 0 234.346 1.370 10 0 BDAERN COc1ccccc1CC(=O)N1CC=CCN1 ZINC000628226979 346174407 /nfs/dbraw/zinc/17/44/07/346174407.db2.gz MNZZPDSHPOWINJ-UHFFFAOYSA-N 0 0 232.283 1.141 10 0 BDAERN Cc1noc(C)c1CCC(=O)N1CC=CCN1 ZINC000628226972 346174682 /nfs/dbraw/zinc/17/46/82/346174682.db2.gz MKJRTXUHSBVDDB-UHFFFAOYSA-N 0 0 235.287 1.127 10 0 BDAERN Cc1ccc(OCC(=O)N2CC=CCN2)c(C)c1 ZINC000628226853 346174689 /nfs/dbraw/zinc/17/46/89/346174689.db2.gz GVIRIOTZDVKNJJ-UHFFFAOYSA-N 0 0 246.310 1.585 10 0 BDAERN Cc1cccc(OCC(=O)N2CC=CCN2)c1 ZINC000628227293 346175627 /nfs/dbraw/zinc/17/56/27/346175627.db2.gz AJFXWWXMHDVVKM-UHFFFAOYSA-N 0 0 232.283 1.277 10 0 BDAERN Cc1ncc([C@H](N)c2ccnn2C)s1 ZINC000235958519 346175634 /nfs/dbraw/zinc/17/56/34/346175634.db2.gz SRQZIJQKMREZDI-SECBINFHSA-N 0 0 208.290 1.233 10 0 BDAERN CN1CC[C@@H](n2cnc(Br)c2)C1 ZINC000669374503 537950919 /nfs/dbraw/zinc/95/09/19/537950919.db2.gz IKKWKZDFBUHDOU-SSDOTTSWSA-N 0 0 230.109 1.522 10 0 BDAERN CNS(=O)(=O)[C@H]1C[C@H](C)C[C@H](C)C1 ZINC000669374928 537952108 /nfs/dbraw/zinc/95/21/08/537952108.db2.gz CEMWZZNKFBEURL-BRPSZJMVSA-N 0 0 205.323 1.360 10 0 BDAERN C[C@H]1CN(c2nsnc2Cl)CCCO1 ZINC000061937863 346177928 /nfs/dbraw/zinc/17/79/28/346177928.db2.gz KRTBQFDAFBOJGX-LURJTMIESA-N 0 0 233.724 1.807 10 0 BDAERN CC(C)n1ccnc1CN(C)C(C)(C)CO ZINC000605576557 346199099 /nfs/dbraw/zinc/19/90/99/346199099.db2.gz WISAWZWUUMOIKF-UHFFFAOYSA-N 0 0 225.336 1.667 10 0 BDAERN CNS(=O)(=O)[C@H](C)Cc1ccccc1F ZINC000669375747 537956549 /nfs/dbraw/zinc/95/65/49/537956549.db2.gz SODFQWJYGAILHU-MRVPVSSYSA-N 0 0 231.292 1.306 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cc(C)ccc1OC ZINC000669375614 537956434 /nfs/dbraw/zinc/95/64/34/537956434.db2.gz OPEZENQQWSVPEM-VIFPVBQESA-N 0 0 243.328 1.614 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1csc(C)n1 ZINC000669375476 537956445 /nfs/dbraw/zinc/95/64/45/537956445.db2.gz LKIYFINYDOLUTK-YFKPBYRVSA-N 0 0 220.319 1.062 10 0 BDAERN O=C(Nc1nccc(Cl)n1)[C@H]1CCCS1 ZINC000236047595 346186588 /nfs/dbraw/zinc/18/65/88/346186588.db2.gz MTEKLGQMMXXMII-ZCFIWIBFSA-N 0 0 243.719 1.964 10 0 BDAERN O=C(NOC1CCCC1)c1nnc(Cl)s1 ZINC000236076816 346188954 /nfs/dbraw/zinc/18/89/54/346188954.db2.gz IZIJRMGUXHEZGH-UHFFFAOYSA-N 0 0 247.707 1.796 10 0 BDAERN Cn1ncc(Cl)c1C(=O)C(C)(C)O ZINC000236076158 346189189 /nfs/dbraw/zinc/18/91/89/346189189.db2.gz FNHNFKUQNCMBOT-UHFFFAOYSA-N 0 0 202.641 1.027 10 0 BDAERN O=c1cccc(-c2nnc(Cl)s2)[nH]1 ZINC000236079673 346189623 /nfs/dbraw/zinc/18/96/23/346189623.db2.gz WGBISRXPHDJAAQ-UHFFFAOYSA-N 0 0 213.649 1.547 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(C)s1 ZINC000669375387 537955074 /nfs/dbraw/zinc/95/50/74/537955074.db2.gz INPMURFFSMONQZ-ZETCQYMHSA-N 0 0 219.331 1.667 10 0 BDAERN Cn1cc(C[C@H](O)c2ccsc2)nn1 ZINC000236084441 346190861 /nfs/dbraw/zinc/19/08/61/346190861.db2.gz VTAULHKLLBOJLH-VIFPVBQESA-N 0 0 209.274 1.153 10 0 BDAERN Cn1nnc(Br)c1C(=O)C(C)(C)C ZINC000236101873 346195851 /nfs/dbraw/zinc/19/58/51/346195851.db2.gz WMUHKIGCPKQQOV-UHFFFAOYSA-N 0 0 246.108 1.806 10 0 BDAERN CC(C)(C)CC(=O)N[C@H]1CCCC[C@H]1O ZINC000052000809 346227356 /nfs/dbraw/zinc/22/73/56/346227356.db2.gz DAFWRFHSHVQJKN-VHSXEESVSA-N 0 0 213.321 1.842 10 0 BDAERN Cc1cccc(=O)n1C[C@@H](O)c1ccccc1 ZINC000048235721 179003434 /nfs/dbraw/zinc/00/34/34/179003434.db2.gz KDDYKXCFUCVORG-CYBMUJFWSA-N 0 0 229.279 1.890 10 0 BDAERN CC(C)(C)NC(=O)N[C@H]1CCCC[C@H]1O ZINC000052003042 346228167 /nfs/dbraw/zinc/22/81/67/346228167.db2.gz KTVFBGBGJXADGW-DTWKUNHWSA-N 0 0 214.309 1.388 10 0 BDAERN Nc1cnc(-c2ncccc2Cl)nc1 ZINC000236359845 346229491 /nfs/dbraw/zinc/22/94/91/346229491.db2.gz BUHPKSHYRWVEBB-UHFFFAOYSA-N 0 0 206.636 1.774 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccc(F)cc1 ZINC000669375799 537957813 /nfs/dbraw/zinc/95/78/13/537957813.db2.gz VBQNLPJRUHDCSG-SSDOTTSWSA-N 0 0 217.265 1.436 10 0 BDAERN CC1(C)CCCCC[C@H]1S(N)(=O)=O ZINC000669375826 537957843 /nfs/dbraw/zinc/95/78/43/537957843.db2.gz VYWNIOHLWXNEPG-MRVPVSSYSA-N 0 0 205.323 1.634 10 0 BDAERN O=C(C1CC(=O)C1)N1CCO[C@H]2CCCC[C@H]21 ZINC000136496411 346234302 /nfs/dbraw/zinc/23/43/02/346234302.db2.gz QARAPFMZDPPMQF-NEPJUHHUSA-N 0 0 237.299 1.136 10 0 BDAERN Cc1ccncc1Cn1cncc1C=O ZINC000167324320 346234405 /nfs/dbraw/zinc/23/44/05/346234405.db2.gz XLFSXTCPMIJRHM-UHFFFAOYSA-N 0 0 201.229 1.447 10 0 BDAERN CC[C@@H](c1ccc(F)cn1)S(=O)(=O)NC ZINC000669375933 537958301 /nfs/dbraw/zinc/95/83/01/537958301.db2.gz YXIHPKOUOZZFND-VIFPVBQESA-N 0 0 232.280 1.221 10 0 BDAERN CCOc1ccc([C@H](C)S(=O)(=O)NC)cc1 ZINC000669375838 537958761 /nfs/dbraw/zinc/95/87/61/537958761.db2.gz WCRCQQBJQGCWKG-VIFPVBQESA-N 0 0 243.328 1.696 10 0 BDAERN Cc1cccc(C=CC(=O)NCc2nc[nH]n2)c1 ZINC000037920620 179002922 /nfs/dbraw/zinc/00/29/22/179002922.db2.gz UGCKUJSOWUUHRJ-AATRIKPKSA-N 0 0 242.282 1.443 10 0 BDAERN CCC(CC)(CC)CS(=O)(=O)NC ZINC000669376181 537961729 /nfs/dbraw/zinc/96/17/29/537961729.db2.gz IUCNPKVYOSSIAW-UHFFFAOYSA-N 0 0 207.339 1.752 10 0 BDAERN CCOC(=O)c1cc(N)c(OC)c(OC)c1 ZINC000062350289 346242621 /nfs/dbraw/zinc/24/26/21/346242621.db2.gz XZXMGSIOPQWAFZ-UHFFFAOYSA-N 0 0 225.244 1.463 10 0 BDAERN O=C1OCCN1Cc1ccc(Cl)nn1 ZINC000167417471 346246205 /nfs/dbraw/zinc/24/62/05/346246205.db2.gz SGJIKJNYOWGRAF-UHFFFAOYSA-N 0 0 213.624 1.082 10 0 BDAERN O=C(NCC[C@H]1CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300676510 346247333 /nfs/dbraw/zinc/24/73/33/346247333.db2.gz XRNMAJQMCIKAER-YFKTTZPYSA-N 0 0 223.316 1.575 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccccc1F ZINC000669375936 537959783 /nfs/dbraw/zinc/95/97/83/537959783.db2.gz YYSVESKVLOUZGJ-ZETCQYMHSA-N 0 0 217.265 1.436 10 0 BDAERN Cc1cccc(C(=O)N2[C@@H](C)COC[C@@H]2C)c1O ZINC000131216066 179013839 /nfs/dbraw/zinc/01/38/39/179013839.db2.gz IDQRFQNKMQMVHG-QWRGUYRKSA-N 0 0 249.310 1.950 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCc2ccccc21 ZINC000669376576 537960632 /nfs/dbraw/zinc/96/06/32/537960632.db2.gz YZMGWECNEKBUGB-NSHDSACASA-N 0 0 225.313 1.613 10 0 BDAERN C[C@H]1CC[C@@](O)(C(N)=O)c2ccccc21 ZINC000167499267 346255424 /nfs/dbraw/zinc/25/54/24/346255424.db2.gz CILCDISFQKARSB-UFBFGSQYSA-N 0 0 205.257 1.257 10 0 BDAERN Cc1cccc(C(=O)NCC2CC2)c1N ZINC000022171638 179015453 /nfs/dbraw/zinc/01/54/53/179015453.db2.gz PUBWUEMBMQMZOG-UHFFFAOYSA-N 0 0 204.273 1.717 10 0 BDAERN COc1ccc([C@@H](N)C(=O)C(C)C)cc1 ZINC000669376620 537961081 /nfs/dbraw/zinc/96/10/81/537961081.db2.gz BTOPVHXEQDCDBN-LLVKDONJSA-N 0 0 207.273 1.920 10 0 BDAERN Cc1cccc(C(=O)NCC(F)(F)F)c1N ZINC000019476411 179016432 /nfs/dbraw/zinc/01/64/32/179016432.db2.gz JVIAETGRBZOURE-UHFFFAOYSA-N 0 0 232.205 1.869 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2O3)c1O ZINC000158816150 179024200 /nfs/dbraw/zinc/02/42/00/179024200.db2.gz FXMFLTJIJQWMNX-USWWRNFRSA-N 0 0 247.294 1.750 10 0 BDAERN S=C1N=NCN1[C@H]1CCO[C@H]1C1CC1 ZINC000236648586 346278902 /nfs/dbraw/zinc/27/89/02/346278902.db2.gz FOLZTFDPKGMXGI-YUMQZZPRSA-N 0 0 211.290 1.307 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2C[C@@H]2C)c1O ZINC000052293428 179022098 /nfs/dbraw/zinc/02/20/98/179022098.db2.gz WLHCBKCDLKTKKM-WCBMZHEXSA-N 0 0 205.257 1.839 10 0 BDAERN CC[C@@H]1CC[C@H](C)N1S(=O)(=O)C(C)C ZINC000136701520 346281780 /nfs/dbraw/zinc/28/17/80/346281780.db2.gz UIZCMMZNJUGQGJ-VHSXEESVSA-N 0 0 219.350 1.988 10 0 BDAERN [NH3+]Cc1occ(C(F)(F)F)c1C(=O)[O-] ZINC000675051823 537962614 /nfs/dbraw/zinc/96/26/14/537962614.db2.gz VAEYXUDRSUOEHM-UHFFFAOYSA-N 0 0 209.123 1.455 10 0 BDAERN S=c1ccnc([C@@H]2CSCCO2)[nH]1 ZINC000236709568 346295137 /nfs/dbraw/zinc/29/51/37/346295137.db2.gz CQELVWCJRCPORD-LURJTMIESA-N 0 0 214.315 1.570 10 0 BDAERN Cn1ccnc1-n1ncc2c1ncnc2Cl ZINC000669377508 537965027 /nfs/dbraw/zinc/96/50/27/537965027.db2.gz RSEDLNDOUCFJSU-UHFFFAOYSA-N 0 0 234.650 1.202 10 0 BDAERN Cc1cccc(C)c1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110343177 179042605 /nfs/dbraw/zinc/04/26/05/179042605.db2.gz ROTLXLJLIBNNDH-JTQLQIEISA-N 0 0 232.283 1.378 10 0 BDAERN CCC[C@@H](CCO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300696702 346318821 /nfs/dbraw/zinc/31/88/21/346318821.db2.gz CZDLCVCTGMIALQ-RVMXOQNASA-N 0 0 239.359 1.947 10 0 BDAERN Cc1cccc(C)c1OCC[NH2+]CC(=O)[O-] ZINC000057516005 179046248 /nfs/dbraw/zinc/04/62/48/179046248.db2.gz WNFLKODOSNNJHT-UHFFFAOYSA-N 0 0 223.272 1.356 10 0 BDAERN CCOC(=O)c1ccnc(-c2cnsc2)n1 ZINC000669378922 537972137 /nfs/dbraw/zinc/97/21/37/537972137.db2.gz TYBBAYHPFSVLJR-UHFFFAOYSA-N 0 0 235.268 1.777 10 0 BDAERN CSCc1nnc(Br)o1 ZINC000157814411 346387547 /nfs/dbraw/zinc/38/75/47/346387547.db2.gz IVPKPCYECHKBID-UHFFFAOYSA-N 0 0 209.068 1.695 10 0 BDAERN CCOC(=O)c1nc(CC)n2c1NCCC2 ZINC000669379083 537975601 /nfs/dbraw/zinc/97/56/01/537975601.db2.gz WNBCDTFLIHQDMK-UHFFFAOYSA-N 0 0 223.276 1.438 10 0 BDAERN Cc1ccc2[nH]c(N(C)C[C@H](C)O)nc2c1 ZINC000725241223 537976892 /nfs/dbraw/zinc/97/68/92/537976892.db2.gz CZKPDLRCBAQMLK-VIFPVBQESA-N 0 0 219.288 1.688 10 0 BDAERN C[C@H]1C[C@@H](c2c[nH]c(=O)cc2C(=O)[O-])CC[NH2+]1 ZINC000675054854 537977932 /nfs/dbraw/zinc/97/79/32/537977932.db2.gz KDOOFPOWJZHFKL-YUMQZZPRSA-N 0 0 236.271 1.341 10 0 BDAERN C[C@H](NC(=O)OC(C)(C)C)C(=O)C1CC1 ZINC000200108204 537979475 /nfs/dbraw/zinc/97/94/75/537979475.db2.gz KVVCZGFRDWDUQC-ZETCQYMHSA-N 0 0 213.277 1.879 10 0 BDAERN CC(C)(C)C(=O)Nc1cnn2c1NCCC2 ZINC000669379434 537979774 /nfs/dbraw/zinc/97/97/74/537979774.db2.gz BFSDSFSELCQYCQ-UHFFFAOYSA-N 0 0 222.292 1.683 10 0 BDAERN CCc1nc(Br)cc(N(C)C)n1 ZINC000160514254 346456417 /nfs/dbraw/zinc/45/64/17/346456417.db2.gz CSVLAKFXDQCFKR-UHFFFAOYSA-N 0 0 230.109 1.868 10 0 BDAERN COC(=O)N1CCC[C@H](CCO)CC1 ZINC000216003405 349967262 /nfs/dbraw/zinc/96/72/62/349967262.db2.gz JVDRMIURTVHDCG-VIFPVBQESA-N 0 0 201.266 1.237 10 0 BDAERN Cc1cccc(C[C@@]2(C(=O)[O-])CCC[NH2+]C2)c1 ZINC000041260711 179104890 /nfs/dbraw/zinc/10/48/90/179104890.db2.gz JNWNRLHYBQSFSM-AWEZNQCLSA-N 0 0 233.311 1.992 10 0 BDAERN Cc1cccc(N)c1C(=O)N1CCC(O)CC1 ZINC000019257888 179119051 /nfs/dbraw/zinc/11/90/51/179119051.db2.gz VDABIJXWGPJZFE-UHFFFAOYSA-N 0 0 234.299 1.174 10 0 BDAERN Cc1cnccc1C[N@@H+]1CC[C@H](CCO)C1 ZINC000580154777 346570614 /nfs/dbraw/zinc/57/06/14/346570614.db2.gz RUSXJUNDQBFZTB-GFCCVEGCSA-N 0 0 220.316 1.594 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)NC(C)(C)C ZINC000035346774 179120530 /nfs/dbraw/zinc/12/05/30/179120530.db2.gz KOIDTMJJXVNSCT-UHFFFAOYSA-N 0 0 242.344 1.654 10 0 BDAERN Cc1ccc(N)c(NCC[S@](C)=O)c1 ZINC000164044206 346588506 /nfs/dbraw/zinc/58/85/06/346588506.db2.gz QUZFRJANTHZNCT-CQSZACIVSA-N 0 0 212.318 1.368 10 0 BDAERN Cc1ccc(N[C@H](C)C[S@@](C)=O)nc1 ZINC000164211128 346596447 /nfs/dbraw/zinc/59/64/47/346596447.db2.gz WPTCWSMURCDGQI-OTYXRUKQSA-N 0 0 212.318 1.569 10 0 BDAERN COCOC[C@H]1CNc2ccccc2C1 ZINC000202324888 346599961 /nfs/dbraw/zinc/59/99/61/346599961.db2.gz PLRPAEJUFVQCQI-SNVBAGLBSA-N 0 0 207.273 1.891 10 0 BDAERN C[C@@]1(C(=O)[C@@H]2CCS(=O)(=O)C2)CCCS1 ZINC000164747343 346622233 /nfs/dbraw/zinc/62/22/33/346622233.db2.gz ZTVURKNRGPBQQS-SCZZXKLOSA-N 0 0 248.369 1.276 10 0 BDAERN CC(=O)[C@@H](C)NC(=O)[C@@]1(C)CCCS1 ZINC000164688691 346617538 /nfs/dbraw/zinc/61/75/38/346617538.db2.gz SFSPHVOKDXDVAQ-GMSGAONNSA-N 0 0 215.318 1.366 10 0 BDAERN CN(C(=O)OC(C)(C)C)[C@@H]1CC[S@@](=N)(=O)C1 ZINC000725242418 537984243 /nfs/dbraw/zinc/98/42/43/537984243.db2.gz BCQMKZBTTPTZGQ-VPTHRUTESA-N 0 0 248.348 1.672 10 0 BDAERN Brc1nnc(OC2COC2)s1 ZINC000165465988 346651652 /nfs/dbraw/zinc/65/16/52/346651652.db2.gz KJNHBNYTVSAKQK-UHFFFAOYSA-N 0 0 237.078 1.078 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]2CC(=O)N[C@H](C)C2)n1 ZINC000408159379 179137870 /nfs/dbraw/zinc/13/78/70/179137870.db2.gz FXWNQTCYHVTEKA-ZJUUUORDSA-N 0 0 247.298 1.243 10 0 BDAERN O[C@@H]1CC[C@@H](CNc2ccnc(F)c2)C1 ZINC000227833673 346663018 /nfs/dbraw/zinc/66/30/18/346663018.db2.gz XVDCTAJOFFGQLK-PSASIEDQSA-N 0 0 210.252 1.794 10 0 BDAERN CC[C@H](C)Cc1nc(N)nc(Cl)n1 ZINC000164858120 346629814 /nfs/dbraw/zinc/62/98/14/346629814.db2.gz CNWNQSDGSWKXQI-YFKPBYRVSA-N 0 0 200.673 1.696 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110341068 179139053 /nfs/dbraw/zinc/13/90/53/179139053.db2.gz CGICFOTZIBSATC-VIFPVBQESA-N 0 0 218.256 1.070 10 0 BDAERN COC(=O)c1csc([C@]2(C)CCCO2)n1 ZINC000167666608 346714988 /nfs/dbraw/zinc/71/49/88/346714988.db2.gz HMRCNFFBGVKCMO-JTQLQIEISA-N 0 0 227.285 1.955 10 0 BDAERN CN(C)CCc1nc2c(s1)C(=O)CCC2 ZINC000167943443 346722340 /nfs/dbraw/zinc/72/23/40/346722340.db2.gz GOMZHMGXWUXWPJ-UHFFFAOYSA-N 0 0 224.329 1.766 10 0 BDAERN Cc1cccc(NCCn2cc(C)cnc2=O)c1 ZINC000063050524 179145971 /nfs/dbraw/zinc/14/59/71/179145971.db2.gz KOQWJMMELAWQBL-UHFFFAOYSA-N 0 0 243.310 1.972 10 0 BDAERN Cc1cccc(NC[C@@H](C)C(N)=O)c1C ZINC000037227371 179146592 /nfs/dbraw/zinc/14/65/92/179146592.db2.gz HOHGPSPDZICJTM-SECBINFHSA-N 0 0 206.289 1.837 10 0 BDAERN Cc1cccc(N[C@@]2(C(=O)[O-])CC[N@@H+](C)C2)c1 ZINC000061991417 179156156 /nfs/dbraw/zinc/15/61/56/179156156.db2.gz OXRHCPOLBGFLMR-ZDUSSCGKSA-N 0 0 234.299 1.566 10 0 BDAERN Cc1cccc(N[C@H](CO)[C@@H]2CCOC2)c1 ZINC000038115293 179157004 /nfs/dbraw/zinc/15/70/04/179157004.db2.gz YFPOTKAUHDUYOM-DGCLKSJQSA-N 0 0 221.300 1.804 10 0 BDAERN CC1(Cc2ccccc2)CC(=O)NC(=O)C1 ZINC000062950953 346753884 /nfs/dbraw/zinc/75/38/84/346753884.db2.gz GHCYOPPBIHDLDF-UHFFFAOYSA-N 0 0 217.268 1.672 10 0 BDAERN Cc1cccc(N[C@@H]2CCCNC2=O)n1 ZINC000050396548 179154774 /nfs/dbraw/zinc/15/47/74/179154774.db2.gz OPIVBPFWHIUUER-SECBINFHSA-N 0 0 205.261 1.081 10 0 BDAERN CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)C1 ZINC000115383106 370653215 /nfs/dbraw/zinc/65/32/15/370653215.db2.gz JQQVLBVQBKQHGD-IUCAKERBSA-N 0 0 214.261 1.529 10 0 BDAERN Cc1cccc(OCC[NH2+][C@H](C(=O)[O-])C2CC2)c1 ZINC000054522591 179167590 /nfs/dbraw/zinc/16/75/90/179167590.db2.gz ZTTBGLGTPISLFB-ZDUSSCGKSA-N 0 0 249.310 1.827 10 0 BDAERN Cc1cccc(OCC[NH2+][C@@H](C(=O)[O-])C2CC2)c1 ZINC000054522592 179168826 /nfs/dbraw/zinc/16/88/26/179168826.db2.gz ZTTBGLGTPISLFB-CYBMUJFWSA-N 0 0 249.310 1.827 10 0 BDAERN Cc1ccc(N2CCN(C)CC2)c(C=O)c1 ZINC000116973427 347140797 /nfs/dbraw/zinc/14/07/97/347140797.db2.gz DLDPXJQKWMVDDZ-UHFFFAOYSA-N 0 0 218.300 1.559 10 0 BDAERN COC(=O)c1cc(CSC)c(N)c(OC)c1 ZINC000038221951 347160335 /nfs/dbraw/zinc/16/03/35/347160335.db2.gz FYNSETGJBPYQSN-UHFFFAOYSA-N 0 0 241.312 1.927 10 0 BDAERN Cc1cccc(O[C@@H](C[NH3+])C(=O)[O-])c1C ZINC000077302713 179174797 /nfs/dbraw/zinc/17/47/97/179174797.db2.gz VXHRXWNAIQCEFY-JTQLQIEISA-N 0 0 209.245 1.094 10 0 BDAERN Cc1cccc(O[C@H](CCC[NH3+])C(=O)[O-])c1 ZINC000077335368 179175129 /nfs/dbraw/zinc/17/51/29/179175129.db2.gz PZTHBMMSXJKWAP-LLVKDONJSA-N 0 0 223.272 1.566 10 0 BDAERN CC(C)(C)OC(=O)N1CC(=C(F)CO)C1 ZINC000725242505 537986895 /nfs/dbraw/zinc/98/68/95/537986895.db2.gz LRDFHBYWRGNSPI-UHFFFAOYSA-N 0 0 217.240 1.453 10 0 BDAERN CCN(CC(F)F)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000185774004 347213525 /nfs/dbraw/zinc/21/35/25/347213525.db2.gz JOGANBIJVYOYQY-HTQZYQBOSA-N 0 0 221.247 1.668 10 0 BDAERN CCSc1cc2[nH]c(=O)oc2cc1N ZINC000167816660 347225498 /nfs/dbraw/zinc/22/54/98/347225498.db2.gz IISAIYVZXFSLRZ-UHFFFAOYSA-N 0 0 210.258 1.815 10 0 BDAERN CN(c1ccccc1)c1nc(N)nc(Cl)n1 ZINC000087805936 362794827 /nfs/dbraw/zinc/79/48/27/362794827.db2.gz FJPZPRPXWXCGJV-UHFFFAOYSA-N 0 0 235.678 1.875 10 0 BDAERN Cc1ncc(C[C@]2(C(=O)[O-])CC[NH2+]C2)s1 ZINC000062878860 347243455 /nfs/dbraw/zinc/24/34/55/347243455.db2.gz VJVVROSGAHFOMB-SNVBAGLBSA-N 0 0 226.301 1.058 10 0 BDAERN Cc1cccc([C@H](C)[NH2+]C[C@H]2CN(C)CCO2)c1 ZINC000160248203 179196232 /nfs/dbraw/zinc/19/62/32/179196232.db2.gz SQRRVFCZDYKUOU-ZFWWWQNUSA-N 0 0 248.370 1.976 10 0 BDAERN Fc1cnc(I)nc1 ZINC000149491834 347268715 /nfs/dbraw/zinc/26/87/15/347268715.db2.gz LPEYDAWIGDXFNJ-UHFFFAOYSA-N 0 0 223.976 1.220 10 0 BDAERN C[C@@H]1OCC[C@H]1[NH2+]Cc1cnc2ccccc2n1 ZINC000149507572 347283468 /nfs/dbraw/zinc/28/34/68/347283468.db2.gz DQLZRSFTEKUHDH-CMPLNLGQSA-N 0 0 243.310 1.897 10 0 BDAERN CC1(C)C[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CO1 ZINC000396534159 347342660 /nfs/dbraw/zinc/34/26/60/347342660.db2.gz MGWLRHALEMWHIA-LMLFDSFASA-N 0 0 223.316 1.716 10 0 BDAERN C[C@@H](NC(=O)NC[C@H](C)O)C(C)(C)C ZINC000192445235 347374353 /nfs/dbraw/zinc/37/43/53/347374353.db2.gz SFIXMAISFIEJTG-JGVFFNPUSA-N 0 0 202.298 1.101 10 0 BDAERN O=C([O-])C[C@@H]1CSCC[N@@H+]1[C@H]1CCSC1 ZINC000250800570 362822440 /nfs/dbraw/zinc/82/24/40/362822440.db2.gz BJNJEGQHRZEWQF-DTWKUNHWSA-N 0 0 247.385 1.384 10 0 BDAERN CSC[C@H](C)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000191926505 136748725 /nfs/dbraw/zinc/74/87/25/136748725.db2.gz OWHHTHLPIXPLJO-LPEHRKFASA-N 0 0 231.361 1.669 10 0 BDAERN CCCCOC[C@@H](O)CSc1ncccn1 ZINC000193255260 347393676 /nfs/dbraw/zinc/39/36/76/347393676.db2.gz JMPPXFYFCZGHQY-SNVBAGLBSA-N 0 0 242.344 1.746 10 0 BDAERN CCCC[C@H](CC)CNC(=O)[C@H]1CNC(=O)C1 ZINC000110340803 347467855 /nfs/dbraw/zinc/46/78/55/347467855.db2.gz ZNURIYLBUVIVDV-WDEREUQCSA-N 0 0 240.347 1.455 10 0 BDAERN CC[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000110352992 347468021 /nfs/dbraw/zinc/46/80/21/347468021.db2.gz RVWAHWZXDXSJAN-GMTAPVOTSA-N 0 0 238.331 1.208 10 0 BDAERN NS(=O)(=O)c1occc1-c1cncs1 ZINC000675055321 537990351 /nfs/dbraw/zinc/99/03/51/537990351.db2.gz ZXGLFWRDBSETHR-UHFFFAOYSA-N 0 0 230.270 1.051 10 0 BDAERN Cc1ccccc1C(=O)NCc1cn[nH]c1 ZINC000037983170 179250678 /nfs/dbraw/zinc/25/06/78/179250678.db2.gz ZBYGSQLNPSTREL-UHFFFAOYSA-N 0 0 215.256 1.648 10 0 BDAERN Cc1ccccc1CC(=O)NC[C@H]1CCC[C@H]1O ZINC000089162656 179259013 /nfs/dbraw/zinc/25/90/13/179259013.db2.gz MWSKDEGEYVWGJX-ZIAGYGMSSA-N 0 0 247.338 1.815 10 0 BDAERN Cc1ccccc1CN1CCN[C@@H](C)C1=O ZINC000016944357 179274707 /nfs/dbraw/zinc/27/47/07/179274707.db2.gz XHTZKXCXGKPIQE-NSHDSACASA-N 0 0 218.300 1.315 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@@]1(C)C(C)(C)OC ZINC000669382363 537991956 /nfs/dbraw/zinc/99/19/56/537991956.db2.gz GRUYXZGLZHYGPH-WDEREUQCSA-N 0 0 216.277 1.522 10 0 BDAERN NC(=O)C(=O)c1cccc(Cl)c1Cl ZINC000200172557 347800513 /nfs/dbraw/zinc/80/05/13/347800513.db2.gz QCKZRHFXXYLWJN-UHFFFAOYSA-N 0 0 218.039 1.661 10 0 BDAERN Cc1ccccc1Cn1cccc(N)c1=O ZINC000050445542 179294775 /nfs/dbraw/zinc/29/47/75/179294775.db2.gz DLBRNBIANATOPQ-UHFFFAOYSA-N 0 0 214.268 1.787 10 0 BDAERN C[Si](C)(C)c1cn(-c2ccccc2)nn1 ZINC000196155903 347810773 /nfs/dbraw/zinc/81/07/73/347810773.db2.gz JURUPSBSVJFHPR-UHFFFAOYSA-N 0 0 217.348 1.813 10 0 BDAERN Cc1ccccc1N1C[C@@H](CO)OC1=O ZINC000003627865 179295702 /nfs/dbraw/zinc/29/57/02/179295702.db2.gz HZFSRJZZSSNSHV-VIFPVBQESA-N 0 0 207.229 1.313 10 0 BDAERN Cc1ccccc1NCC(=O)NC(C)C ZINC000020056199 179305220 /nfs/dbraw/zinc/30/52/20/179305220.db2.gz VBNLNVSMWMRQLU-UHFFFAOYSA-N 0 0 206.289 1.932 10 0 BDAERN Cc1ccccc1N1C[C@H](CO)CC1=O ZINC000011893446 179297280 /nfs/dbraw/zinc/29/72/80/179297280.db2.gz XSUCPQIZKWAJAJ-SNVBAGLBSA-N 0 0 205.257 1.340 10 0 BDAERN Cc1ccccc1NC(=O)Cn1cc(N)cn1 ZINC000019810668 179299955 /nfs/dbraw/zinc/29/99/55/179299955.db2.gz FHHLCTFSOMBDOP-UHFFFAOYSA-N 0 0 230.271 1.412 10 0 BDAERN Cc1ccccc1N[C@@H](CO)[C@@H]1CCOC1 ZINC000038113167 179307405 /nfs/dbraw/zinc/30/74/05/179307405.db2.gz AQHKCKAPYZXVNG-YPMHNXCESA-N 0 0 221.300 1.804 10 0 BDAERN Cc1ccccc1N[C@H](C(N)=O)c1cnn(C)c1 ZINC000037942188 179306809 /nfs/dbraw/zinc/30/68/09/179306809.db2.gz OWDUZJHKZPMDAJ-LBPRGKRZSA-N 0 0 244.298 1.367 10 0 BDAERN O=C1COCCN1c1cc(Cl)ccc1O ZINC000725243843 537993782 /nfs/dbraw/zinc/99/37/82/537993782.db2.gz ALYXDHBYYKJFMK-UHFFFAOYSA-N 0 0 227.647 1.409 10 0 BDAERN NNCc1cc(Cl)c2c(c1)OCCO2 ZINC000036897202 347968480 /nfs/dbraw/zinc/96/84/80/347968480.db2.gz CBPSILLDSUAMBS-UHFFFAOYSA-N 0 0 214.652 1.075 10 0 BDAERN Clc1cc2nnc([C@@H]3CCCO3)n2cn1 ZINC000036903879 347970039 /nfs/dbraw/zinc/97/00/39/347970039.db2.gz XMTFXIUPMXNKIJ-LURJTMIESA-N 0 0 224.651 1.629 10 0 BDAERN Cc1ccccc1CC1N=NC(=S)N1 ZINC000036965058 347990444 /nfs/dbraw/zinc/99/04/44/347990444.db2.gz HGGVGWJOQOAGSC-UHFFFAOYSA-N 0 0 205.286 1.993 10 0 BDAERN Cc1ccccc1[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000082162783 179330569 /nfs/dbraw/zinc/33/05/69/179330569.db2.gz OOXSWCSISQGAPZ-QWRGUYRKSA-N 0 0 219.284 1.773 10 0 BDAERN CC(C)(C)[Si](C)(C)N1C(=O)C=CC1=O ZINC000196725202 348014297 /nfs/dbraw/zinc/01/42/97/348014297.db2.gz VIGQGJOECGLYGC-UHFFFAOYSA-N 0 0 211.337 1.917 10 0 BDAERN CCOC(=O)[C@@H]1O[C@@]1(C)C[C@@H]1CCCO1 ZINC000669382168 537996934 /nfs/dbraw/zinc/99/69/34/537996934.db2.gz BDUMCPPOCHWUCL-QXEWZRGKSA-N 0 0 214.261 1.276 10 0 BDAERN C/C=C\C(=O)Nc1ncc(N)cc1OC ZINC000616570830 348074500 /nfs/dbraw/zinc/07/45/00/348074500.db2.gz CVCVUIAAURKZCU-ARJAWSKDSA-N 0 0 207.233 1.187 10 0 BDAERN CC(C)(C)[C@@H](O)CSc1cnccn1 ZINC000308589084 323175932 /nfs/dbraw/zinc/17/59/32/323175932.db2.gz NRNRGHBPDWIPAJ-QMMMGPOBSA-N 0 0 212.318 1.976 10 0 BDAERN CC[C@H](CSC[C@H](O)CO)CC(F)F ZINC000594890090 348124052 /nfs/dbraw/zinc/12/40/52/348124052.db2.gz LZLGXWITMAQDNH-JGVFFNPUSA-N 0 0 228.304 1.754 10 0 BDAERN Cc1nn(-c2ncccc2C)c(C)c1N ZINC000051041381 179358357 /nfs/dbraw/zinc/35/83/57/179358357.db2.gz NPKSVPTUTZTBRG-UHFFFAOYSA-N 0 0 202.261 1.775 10 0 BDAERN COCOc1ccc(C=O)c(O)c1F ZINC000222357879 348214516 /nfs/dbraw/zinc/21/45/16/348214516.db2.gz VXLVKNMRVOWDLX-UHFFFAOYSA-N 0 0 200.165 1.327 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]12CCOC(C)(C)C2 ZINC000669382335 537999901 /nfs/dbraw/zinc/99/99/01/537999901.db2.gz GJIKCUVJWRCDBS-NWDGAFQWSA-N 0 0 228.288 1.666 10 0 BDAERN COC(=O)[C@]1(Cl)OC12CC(SC)C2 ZINC000669382404 538000155 /nfs/dbraw/zinc/00/01/55/538000155.db2.gz HHCJYDCXOFPVGR-PSZVVPIUSA-N 0 0 222.693 1.389 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@@]1(COC)C1CC1 ZINC000669382328 538000430 /nfs/dbraw/zinc/00/04/30/538000430.db2.gz GHAHKEHFRYCTSJ-MNOVXSKESA-N 0 0 214.261 1.134 10 0 BDAERN C[C@@H](CNc1cccc(Cl)c1)C(N)=O ZINC000037227295 348273356 /nfs/dbraw/zinc/27/33/56/348273356.db2.gz DSTUGJHGTILZNJ-ZETCQYMHSA-N 0 0 212.680 1.873 10 0 BDAERN O=S1(=O)N=C(Br)c2ccccc21 ZINC000037239132 348279686 /nfs/dbraw/zinc/27/96/86/348279686.db2.gz BBCIWGFVZGLOEZ-UHFFFAOYSA-N 0 0 246.085 1.530 10 0 BDAERN 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538012855 /nfs/dbraw/zinc/01/28/55/538012855.db2.gz LHFVAZOOPSDECZ-QWRKXWFKSA-N 0 0 218.252 1.657 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@@]12CO[C@@H](C1CC1)C2 ZINC000669384515 538017281 /nfs/dbraw/zinc/01/72/81/538017281.db2.gz XLLDXZFNLDJWOM-ADEWGFFLSA-N 0 0 226.272 1.276 10 0 BDAERN CC[C@@]1(C(=O)OC)O[C@@]12COC(C)(C)C2 ZINC000669384491 538017290 /nfs/dbraw/zinc/01/72/90/538017290.db2.gz WWDVVNUKFUQXRZ-QWRGUYRKSA-N 0 0 214.261 1.276 10 0 BDAERN CC(C)(C)OC(=O)N[C@H]1CCC[C@@]1(C)O ZINC000200995762 348907538 /nfs/dbraw/zinc/90/75/38/348907538.db2.gz LEGONGASYNNKAJ-GZMMTYOYSA-N 0 0 215.293 1.815 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]1(C)CCOC ZINC000669384568 538016348 /nfs/dbraw/zinc/01/63/48/538016348.db2.gz YFUVEOQIDPRITH-NXEZZACHSA-N 0 0 202.250 1.134 10 0 BDAERN CCC(=O)[C@H](CC(=O)[C@@H](C)CC)C(=O)OC ZINC000725248626 538016823 /nfs/dbraw/zinc/01/68/23/538016823.db2.gz YQJONHNQWBAGTK-IUCAKERBSA-N 0 0 228.288 1.760 10 0 BDAERN Cc1cc(N)nn1CC1(C)CCOCC1 ZINC000725249292 538019227 /nfs/dbraw/zinc/01/92/27/538019227.db2.gz BHBVMDQPECDOMK-UHFFFAOYSA-N 0 0 209.293 1.590 10 0 BDAERN CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1CC12CC2 ZINC000421787420 192381997 /nfs/dbraw/zinc/38/19/97/192381997.db2.gz PNHNLMSTNMXMBX-IUCAKERBSA-N 0 0 211.305 1.310 10 0 BDAERN NC(=O)c1cc(OC(F)(F)F)ccc1C=O ZINC000616575325 349083862 /nfs/dbraw/zinc/08/38/62/349083862.db2.gz CIKRZXXECFJURJ-UHFFFAOYSA-N 0 0 233.145 1.497 10 0 BDAERN CCOC(=O)c1cc(C(=O)OC)ccc1C ZINC000616578023 349123748 /nfs/dbraw/zinc/12/37/48/349123748.db2.gz ITDLBIDINFAVCG-UHFFFAOYSA-N 0 0 222.240 1.958 10 0 BDAERN CC[C@H]([NH2+][C@H]1C2CCN(CC2)C12CC2)C(=O)[O-] ZINC000616578632 349126124 /nfs/dbraw/zinc/12/61/24/349126124.db2.gz OYXWRAJQMVASPJ-QWRGUYRKSA-N 0 0 238.331 1.066 10 0 BDAERN O=Cc1cccc(OCCCN2CCCC2=O)c1 ZINC000616579043 349128160 /nfs/dbraw/zinc/12/81/60/349128160.db2.gz OSABDWIJGFKGDZ-UHFFFAOYSA-N 0 0 247.294 1.890 10 0 BDAERN Cc1csc(NC(=O)N[C@H]2C[C@H]2C)n1 ZINC000075958847 179785650 /nfs/dbraw/zinc/78/56/50/179785650.db2.gz LPSPOKHTHRJSLW-VDTYLAMSSA-N 0 0 211.290 1.981 10 0 BDAERN Nc1cnn([C@@H]2CCOC3(CCC3)C2)n1 ZINC000725251320 538029600 /nfs/dbraw/zinc/02/96/00/538029600.db2.gz ZBKGNKMBHIFRJL-MRVPVSSYSA-N 0 0 208.265 1.135 10 0 BDAERN Cc1n[nH]cc1CNc1c(C)nn(C)c1C ZINC000036901611 179859954 /nfs/dbraw/zinc/85/99/54/179859954.db2.gz KUYFOZINUAZFDA-UHFFFAOYSA-N 0 0 219.292 1.681 10 0 BDAERN CN(C)Cc1ccc(C=O)c2c1OC(F)(F)O2 ZINC000616582845 349304294 /nfs/dbraw/zinc/30/42/94/349304294.db2.gz OPSYXYGFVCPDNR-UHFFFAOYSA-N 0 0 243.209 1.882 10 0 BDAERN CC(=O)[C@H]1CNc2ccccc2N1C(C)=O ZINC000616583284 349307847 /nfs/dbraw/zinc/30/78/47/349307847.db2.gz DXOAIXLQDBLGLT-GFCCVEGCSA-N 0 0 218.256 1.423 10 0 BDAERN [NH3+]CC[C@@H]1c2ccccc2CCN1C(=O)[O-] ZINC000616583510 349314807 /nfs/dbraw/zinc/31/48/07/349314807.db2.gz DMYIHHYXDRCZQM-LLVKDONJSA-N 0 0 220.272 1.613 10 0 BDAERN CN(C)C(=S)[C@](C)(O)c1ccccc1 ZINC000256435280 349394860 /nfs/dbraw/zinc/39/48/60/349394860.db2.gz ZQEYECZUODSYQX-LLVKDONJSA-N 0 0 209.314 1.783 10 0 BDAERN O=C([O-])c1ccc2c(c1)[nH]c1c2CC[NH2+]C1 ZINC000725253871 538040170 /nfs/dbraw/zinc/04/01/70/538040170.db2.gz OAZFGXBLGHWJMA-UHFFFAOYSA-N 0 0 216.240 1.512 10 0 BDAERN Cc1nc(C)c(F)c(N[C@H](C)C[C@H](C)O)n1 ZINC000309962861 179916557 /nfs/dbraw/zinc/91/65/57/179916557.db2.gz MCJJAFLCYAJSKH-RQJHMYQMSA-N 0 0 227.283 1.804 10 0 BDAERN CCc1nnc(CN2[C@H](C)COC[C@H]2C)o1 ZINC000077368790 190993052 /nfs/dbraw/zinc/99/30/52/190993052.db2.gz KHJJJKKAKSSBEK-RKDXNWHRSA-N 0 0 225.292 1.241 10 0 BDAERN Cc1nc(CCNC(=O)OC(C)(C)C)no1 ZINC000141901364 179936286 /nfs/dbraw/zinc/93/62/86/179936286.db2.gz XYKMVKNLUZCMAY-UHFFFAOYSA-N 0 0 227.264 1.445 10 0 BDAERN CC(=O)N1CC[C@H](c2nnn[n-]2)c2ccccc21 ZINC000616586871 349414555 /nfs/dbraw/zinc/41/45/55/349414555.db2.gz CGXZCDLPIBHETF-JTQLQIEISA-N 0 0 243.270 1.088 10 0 BDAERN Cc1noc(COc2cccc(N)c2)n1 ZINC000022121133 350083400 /nfs/dbraw/zinc/08/34/00/350083400.db2.gz HZFQXAHUPZEARV-UHFFFAOYSA-N 0 0 205.217 1.539 10 0 BDAERN COc1ccc(CCNC(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000075982392 191006263 /nfs/dbraw/zinc/00/62/63/191006263.db2.gz NXZGIWCSFCZJKG-GWCFXTLKSA-N 0 0 248.326 1.945 10 0 BDAERN CCOCc1c(N)n(C2CC2)nc1C(=O)OC ZINC000725254646 538048017 /nfs/dbraw/zinc/04/80/17/538048017.db2.gz KYIHIGWKISJEHM-UHFFFAOYSA-N 0 0 239.275 1.123 10 0 BDAERN CC(C)SCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000603921495 350053614 /nfs/dbraw/zinc/05/36/14/350053614.db2.gz TVGSBCGLLHDVIZ-VHSXEESVSA-N 0 0 231.361 1.548 10 0 BDAERN C[C@@H]1CC[C@@H](c2nc([C@@H]3CCOC3)no2)O1 ZINC000129527835 191009397 /nfs/dbraw/zinc/00/93/97/191009397.db2.gz GNGFEEIGQWXLSJ-HLTSFMKQSA-N 0 0 224.260 1.814 10 0 BDAERN CCCOc1ccc(Br)c[n+]1[O-] ZINC000218258987 350087046 /nfs/dbraw/zinc/08/70/46/350087046.db2.gz WQEYAQPFCRFUDR-UHFFFAOYSA-N 0 0 232.077 1.871 10 0 BDAERN C[C@@H]1CCC[C@@H]([C@@H]2NC(=S)NC2=O)C1 ZINC000218271532 350088151 /nfs/dbraw/zinc/08/81/51/350088151.db2.gz PQSHWMPIUGTHBF-PRJMDXOYSA-N 0 0 212.318 1.597 10 0 BDAERN Cc1nc([C@@H](C)C[NH3+])sc1C(=O)[O-] ZINC000011887522 180032539 /nfs/dbraw/zinc/03/25/39/180032539.db2.gz SPRVDKAPRBMUNZ-BYPYZUCNSA-N 0 0 200.263 1.212 10 0 BDAERN Cc1ccc([C@@H](N)c2noc(C)n2)s1 ZINC000041676987 180053487 /nfs/dbraw/zinc/05/34/87/180053487.db2.gz UTZXUNUNHUNILT-MRVPVSSYSA-N 0 0 209.274 1.796 10 0 BDAERN Cc1nc([C@H](C)c2ccccc2)c(N)n1N ZINC000052838336 180053545 /nfs/dbraw/zinc/05/35/45/180053545.db2.gz KVABGSREJWXCFT-MRVPVSSYSA-N 0 0 216.288 1.639 10 0 BDAERN Cc1nc([C@H](N)c2cnn(C)c2)sc1C ZINC000041059965 180054613 /nfs/dbraw/zinc/05/46/13/180054613.db2.gz KUPLFJVOFMUIGR-SECBINFHSA-N 0 0 222.317 1.542 10 0 BDAERN Cc1nc([C@H]2CCCO2)sc1C(N)=S ZINC000082420668 180057189 /nfs/dbraw/zinc/05/71/89/180057189.db2.gz LQHSWKRQDVNKOL-ZCFIWIBFSA-N 0 0 228.342 1.937 10 0 BDAERN Cc1nc2c(Br)cccn2c1N ZINC000082695909 180061790 /nfs/dbraw/zinc/06/17/90/180061790.db2.gz UOUUQQAVBVMQHZ-UHFFFAOYSA-N 0 0 226.077 1.987 10 0 BDAERN Cc1nc2c(ccc3c2[nH]c(=O)n3C)n1C ZINC000005331170 180075029 /nfs/dbraw/zinc/07/50/29/180075029.db2.gz KIYCVEHCARLHKE-UHFFFAOYSA-N 0 0 216.244 1.062 10 0 BDAERN COC(=O)[C@H]1C(=O)Nc2c1cccc2C ZINC000725256201 538055395 /nfs/dbraw/zinc/05/53/95/538055395.db2.gz XEJSHJFKOLIPIR-MRVPVSSYSA-N 0 0 205.213 1.204 10 0 BDAERN Cc1nc2cc(N3CC[C@@H](O)C3)c(N)cc2s1 ZINC000061709402 180082050 /nfs/dbraw/zinc/08/20/50/180082050.db2.gz DMMYBLGISGXQEA-MRVPVSSYSA-N 0 0 249.339 1.758 10 0 BDAERN Cc1nc2cc(N[C@H](C)CO)c(N)cc2s1 ZINC000035600328 180083283 /nfs/dbraw/zinc/08/32/83/180083283.db2.gz SAQFTAQKCMPEMM-ZCFIWIBFSA-N 0 0 237.328 1.980 10 0 BDAERN Cc1nc2cc(S(C)(=O)=O)c(N)cc2s1 ZINC000035342364 180084023 /nfs/dbraw/zinc/08/40/23/180084023.db2.gz AOKWOZGKWPFOCM-UHFFFAOYSA-N 0 0 242.325 1.590 10 0 BDAERN C[C@H](c1ccc2c(c1)CCC2)S(N)(=O)=O ZINC000050350463 538056493 /nfs/dbraw/zinc/05/64/93/538056493.db2.gz OKHORWKLKLOHBU-MRVPVSSYSA-N 0 0 225.313 1.525 10 0 BDAERN Cc1nc2ccc(Cl)cn2c1C(N)=S ZINC000082694501 180091427 /nfs/dbraw/zinc/09/14/27/180091427.db2.gz ONBRYIPVGTWTJR-UHFFFAOYSA-N 0 0 225.704 1.930 10 0 BDAERN CC[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(=O)OC ZINC000304413496 350156144 /nfs/dbraw/zinc/15/61/44/350156144.db2.gz IVBMMFSHTVGUKN-JXUBOQSCSA-N 0 0 225.288 1.100 10 0 BDAERN Cc1nc2n(c(=O)c1C)CCN2CC1CC1 ZINC000065288422 180109227 /nfs/dbraw/zinc/10/92/27/180109227.db2.gz CLPJAJHCAFIFPC-UHFFFAOYSA-N 0 0 219.288 1.090 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H]1C[C@@H]1C ZINC000083740878 180110998 /nfs/dbraw/zinc/11/09/98/180110998.db2.gz LXLDHHNWHWZOGL-HGNGGELXSA-N 0 0 249.318 1.129 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)NC(C)C ZINC000081528705 180111623 /nfs/dbraw/zinc/11/16/23/180111623.db2.gz WSWSVKLZYXQSCI-VIFPVBQESA-N 0 0 237.307 1.129 10 0 BDAERN CC1(C)COCCN1c1ccnc(Cl)n1 ZINC000051849720 350162455 /nfs/dbraw/zinc/16/24/55/350162455.db2.gz HSYFDNSSHSHNMO-UHFFFAOYSA-N 0 0 227.695 1.745 10 0 BDAERN C[C@@H]1CCC[N@H+](Cc2oncc2C(=O)[O-])[C@@H]1C ZINC000304564476 350163119 /nfs/dbraw/zinc/16/31/19/350163119.db2.gz HEJCVTCIRRRJML-RKDXNWHRSA-N 0 0 238.287 1.993 10 0 BDAERN Cn1nccc1-c1cc(Cl)n2ncnc2n1 ZINC000725257441 538062610 /nfs/dbraw/zinc/06/26/10/538062610.db2.gz PKTAFRFTBHSSDC-UHFFFAOYSA-N 0 0 234.650 1.178 10 0 BDAERN Cc1ncc(C(=O)N[C@H]2C[C@H]2C)c(C)n1 ZINC000180245329 180135519 /nfs/dbraw/zinc/13/55/19/180135519.db2.gz LJSFTKOZGIZLNB-LDWIPMOCSA-N 0 0 205.261 1.232 10 0 BDAERN O=C1CN[C@H](c2cccc(Br)c2)N1 ZINC000042785044 350178671 /nfs/dbraw/zinc/17/86/71/350178671.db2.gz RHMXFUOSLZSTGJ-VIFPVBQESA-N 0 0 241.088 1.167 10 0 BDAERN Cc1nc2ncnn2c2ccn(C(C)C)c(=O)c12 ZINC000072449316 180115612 /nfs/dbraw/zinc/11/56/12/180115612.db2.gz PQKOWJORNVGNCG-UHFFFAOYSA-N 0 0 243.270 1.329 10 0 BDAERN Nc1cccnc1N[C@H]1CCCSC1 ZINC000220644023 350180296 /nfs/dbraw/zinc/18/02/96/350180296.db2.gz RNOKBPCPIYQBJE-QMMMGPOBSA-N 0 0 209.318 1.971 10 0 BDAERN Cc1nc[nH]c1CNc1cccc(C(N)=O)c1 ZINC000054794078 180121942 /nfs/dbraw/zinc/12/19/42/180121942.db2.gz HMSUVVVQWZWDRT-UHFFFAOYSA-N 0 0 230.271 1.429 10 0 BDAERN CC[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257777 538067216 /nfs/dbraw/zinc/06/72/16/538067216.db2.gz WIIGIATXOUTUIB-SSDOTTSWSA-N 0 0 220.280 1.232 10 0 BDAERN Cc1noc2nc(-c3ccnn3C)cc(NN)c12 ZINC000725257782 538067227 /nfs/dbraw/zinc/06/72/27/538067227.db2.gz WKBQIPHYJJRIJK-UHFFFAOYSA-N 0 0 244.258 1.217 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCC1CC1 ZINC000038094819 180164614 /nfs/dbraw/zinc/16/46/14/180164614.db2.gz HPXAKZUGQBNMOR-UHFFFAOYSA-N 0 0 205.261 1.112 10 0 BDAERN Cc1nccc(NC2CCC(O)CC2)n1 ZINC000054935639 180198975 /nfs/dbraw/zinc/19/89/75/180198975.db2.gz NFVVKXIDCNMYHJ-UHFFFAOYSA-N 0 0 207.277 1.500 10 0 BDAERN Cc1nccc(N[C@@H]2CCCn3ncnc32)n1 ZINC000176854098 180202334 /nfs/dbraw/zinc/20/23/34/180202334.db2.gz WOLOFNXQWAWYNY-SECBINFHSA-N 0 0 230.275 1.324 10 0 BDAERN C[C@H]([C@H](C)C(=O)[O-])[N@@H+]1CCSC[C@@H]1C ZINC000222030070 350228573 /nfs/dbraw/zinc/22/85/73/350228573.db2.gz BVAYGNGSRWAQCT-XHNCKOQMSA-N 0 0 217.334 1.533 10 0 BDAERN Cc1ncccc1OCc1nnc(C2CC2)n1C ZINC000183273582 180228553 /nfs/dbraw/zinc/22/85/53/180228553.db2.gz KMMSDHPPSREJNT-UHFFFAOYSA-N 0 0 244.298 1.975 10 0 BDAERN Cc1nccn1-c1ccc(C(N)=O)c(Cl)c1 ZINC000104301642 180229035 /nfs/dbraw/zinc/22/90/35/180229035.db2.gz DWIGXXVJHFHLFD-UHFFFAOYSA-N 0 0 235.674 1.933 10 0 BDAERN CCOC(=O)CC(=O)[C@H](C)C(=O)OC(C)(C)C ZINC000222896011 350255182 /nfs/dbraw/zinc/25/51/82/350255182.db2.gz YDSBATBXINPJIS-QMMMGPOBSA-N 0 0 244.287 1.487 10 0 BDAERN C[C@@H]1CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)C1 ZINC000725261729 538086466 /nfs/dbraw/zinc/08/64/66/538086466.db2.gz DTDIKBQHOGBWET-GUBZILKMSA-N 0 0 213.321 1.962 10 0 BDAERN Cc1nccn1CCOc1cc(F)ccc1N ZINC000049329253 180263204 /nfs/dbraw/zinc/26/32/04/180263204.db2.gz KAFQLEQEXLIIGG-UHFFFAOYSA-N 0 0 235.262 1.992 10 0 BDAERN CCOC(=O)CC[C@H](C)NC(=O)[C@H](C)COC ZINC000089881756 362953583 /nfs/dbraw/zinc/95/35/83/362953583.db2.gz AHNLFONGFGFWAS-ZJUUUORDSA-N 0 0 245.319 1.117 10 0 BDAERN CNC(=O)c1ccc(NC(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000076033624 350323595 /nfs/dbraw/zinc/32/35/95/350323595.db2.gz NZEIQNRJQDXKRR-KWQFWETISA-N 0 0 247.298 1.576 10 0 BDAERN CC(=O)NC(=O)c1csc(Br)c1 ZINC000037844135 350287514 /nfs/dbraw/zinc/28/75/14/350287514.db2.gz RMZGYLLCJDDTIJ-UHFFFAOYSA-N 0 0 248.101 1.787 10 0 BDAERN Cc1ncn(CC(=O)Nc2ccccc2N)c1C ZINC000051925995 180284964 /nfs/dbraw/zinc/28/49/64/180284964.db2.gz FNJWILPNDCCUMY-UHFFFAOYSA-N 0 0 244.298 1.721 10 0 BDAERN Cc1nn(C)c(N2CCC[C@@H]2C)c1C=O ZINC000037911268 350290527 /nfs/dbraw/zinc/29/05/27/350290527.db2.gz BIPQFWHMNLYKTC-QMMMGPOBSA-N 0 0 207.277 1.530 10 0 BDAERN COC(=O)Cc1cc(C)cc(OC)c1OC ZINC000224806154 350340771 /nfs/dbraw/zinc/34/07/71/350340771.db2.gz BCSINILLYGQBKX-UHFFFAOYSA-N 0 0 224.256 1.728 10 0 BDAERN Cc1ncsc1-c1nnc([C@H](C)N)s1 ZINC000083323636 180302384 /nfs/dbraw/zinc/30/23/84/180302384.db2.gz DKALLCUAAGKRCF-BYPYZUCNSA-N 0 0 226.330 1.990 10 0 BDAERN Cc1ncsc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000051990198 180307143 /nfs/dbraw/zinc/30/71/43/180307143.db2.gz QBSNKBPIXJNGIH-DTWKUNHWSA-N 0 0 240.328 1.485 10 0 BDAERN Cc1ncsc1[C@H](C)NCc1nncn1C ZINC000038007961 180326919 /nfs/dbraw/zinc/32/69/19/180326919.db2.gz DIZFQMFWMIIAHL-ZETCQYMHSA-N 0 0 237.332 1.431 10 0 BDAERN Cc1nn(-c2ncnc(Cl)c2N)c(C)c1C ZINC000062364788 180332082 /nfs/dbraw/zinc/33/20/82/180332082.db2.gz NEQDRVHPENHQEL-UHFFFAOYSA-N 0 0 237.694 1.823 10 0 BDAERN C[C@@H]1CN(c2ccnc(Cl)n2)[C@@H](C)CO1 ZINC000225928951 350390319 /nfs/dbraw/zinc/39/03/19/350390319.db2.gz HJMDJPCYGLSNJI-JGVFFNPUSA-N 0 0 227.695 1.744 10 0 BDAERN Cc1ncsc1CSC[C@H](O)CO ZINC000289422349 180323307 /nfs/dbraw/zinc/32/33/07/180323307.db2.gz WKZVKVYMCDKCSJ-SSDOTTSWSA-N 0 0 219.331 1.038 10 0 BDAERN CCOC(=O)c1nn(C)c(N)c1-c1ccccn1 ZINC000725265359 538091851 /nfs/dbraw/zinc/09/18/51/538091851.db2.gz LNTMHYJNIXOTON-UHFFFAOYSA-N 0 0 246.270 1.241 10 0 BDAERN Cc1nn(C)c(NCCc2ccncc2)c1N ZINC000048261121 180357852 /nfs/dbraw/zinc/35/78/52/180357852.db2.gz HSDNQEMXWBPZRB-UHFFFAOYSA-N 0 0 231.303 1.360 10 0 BDAERN Cc1nn(C)c(OCCc2ccccn2)c1N ZINC000036749589 180359895 /nfs/dbraw/zinc/35/98/95/180359895.db2.gz JDOFCKFOSXGVBT-UHFFFAOYSA-N 0 0 232.287 1.327 10 0 BDAERN Cc1nn(C)c2ncc(C(=O)N[C@H]3C[C@@H]3C)cc12 ZINC000171057307 180364182 /nfs/dbraw/zinc/36/41/82/180364182.db2.gz YUPVPIHXTKQUTI-CPCISQLKSA-N 0 0 244.298 1.415 10 0 BDAERN Cc1nn(C)c2ncnc(C(=O)OC(C)(C)C)c12 ZINC000097758711 180364744 /nfs/dbraw/zinc/36/47/44/180364744.db2.gz GMNGHSRULREFKL-UHFFFAOYSA-N 0 0 248.286 1.627 10 0 BDAERN COC(=O)c1cc(Cl)cc2[nH]nc(C=O)c21 ZINC000014983863 350441715 /nfs/dbraw/zinc/44/17/15/350441715.db2.gz KSMQNCMPFXLFFV-UHFFFAOYSA-N 0 0 238.630 1.815 10 0 BDAERN Cc1nn(C2CCOCC2)c(N)c1Cl ZINC000043667903 180385174 /nfs/dbraw/zinc/38/51/74/180385174.db2.gz YUICIECWXSHBFO-UHFFFAOYSA-N 0 0 215.684 1.779 10 0 BDAERN FCC1CN(c2nccnc2Cl)C1 ZINC000409431913 350477947 /nfs/dbraw/zinc/47/79/47/350477947.db2.gz UHCPVWCYFXASSE-UHFFFAOYSA-N 0 0 201.632 1.536 10 0 BDAERN OCCn1ccn2nc(-c3ccsc3)cc12 ZINC000409437422 350481040 /nfs/dbraw/zinc/48/10/40/350481040.db2.gz GNCOHRNUBZGAPQ-UHFFFAOYSA-N 0 0 233.296 1.857 10 0 BDAERN C[N@@H+]1CCO[C@@H](c2ccccc2C(=O)[O-])CC1 ZINC000616593132 350508597 /nfs/dbraw/zinc/50/85/97/350508597.db2.gz IBZXRCHAFIPMSP-GFCCVEGCSA-N 0 0 235.283 1.778 10 0 BDAERN Cc1nn([C@H](C)C(=O)N2CCCC2)c(C)c1N ZINC000020420545 180393391 /nfs/dbraw/zinc/39/33/91/180393391.db2.gz DFPMZPRHZOGPIF-SNVBAGLBSA-N 0 0 236.319 1.266 10 0 BDAERN Cc1nn(CCCn2ccnc2)c(C)c1C=O ZINC000049328877 180387041 /nfs/dbraw/zinc/38/70/41/180387041.db2.gz MWPUQQCZVFGYPN-UHFFFAOYSA-N 0 0 232.287 1.599 10 0 BDAERN Cc1nn(CCCn2ccnc2)c(C)c1N ZINC000049328154 180387587 /nfs/dbraw/zinc/38/75/87/180387587.db2.gz YKHDECKOGXKESJ-UHFFFAOYSA-N 0 0 219.292 1.369 10 0 BDAERN CCC[C@@H]([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266536 538094923 /nfs/dbraw/zinc/09/49/23/538094923.db2.gz KWPSQFKPQAHOSY-SSDOTTSWSA-N 0 0 240.307 1.560 10 0 BDAERN CCN1C(=S)N=NC1[C@@H]1CC[C@H](C)O1 ZINC000228198819 350532744 /nfs/dbraw/zinc/53/27/44/350532744.db2.gz PGFBEFRMJLBPLH-BQBZGAKWSA-N 0 0 213.306 1.827 10 0 BDAERN Cc1nnc(-n2ncc([C@@H](C)O)c2C)s1 ZINC000072415765 180396589 /nfs/dbraw/zinc/39/65/89/180396589.db2.gz REUHVYRUKZITFL-ZCFIWIBFSA-N 0 0 224.289 1.394 10 0 BDAERN CC(C)N1C(=S)N=NC1C1CC(O)C1 ZINC000228205129 350533453 /nfs/dbraw/zinc/53/34/53/350533453.db2.gz HZHWFFYCDBQWPJ-UHFFFAOYSA-N 0 0 213.306 1.386 10 0 BDAERN Cn1cnnc1C(F)(F)C(F)(F)F ZINC000228238980 350534692 /nfs/dbraw/zinc/53/46/92/350534692.db2.gz WBPOOCWIKLXBCN-UHFFFAOYSA-N 0 0 201.098 1.469 10 0 BDAERN CCc1nnsc1-c1nncn1CC ZINC000228234347 350534694 /nfs/dbraw/zinc/53/46/94/350534694.db2.gz ANJPGOUATOIYSV-UHFFFAOYSA-N 0 0 209.278 1.379 10 0 BDAERN CCCn1nncc1[C@@H]1CCC(=O)[C@H]1C ZINC000128840203 350572215 /nfs/dbraw/zinc/57/22/15/350572215.db2.gz WFAZJFZCDBSHOX-DTWKUNHWSA-N 0 0 207.277 1.771 10 0 BDAERN CCOC(=O)N1CCC[C@@H](CCO)C1 ZINC000051894212 350560057 /nfs/dbraw/zinc/56/00/57/350560057.db2.gz BJCVDGQPECIYIE-VIFPVBQESA-N 0 0 201.266 1.237 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCC[C@@H]2C[C@@H]21 ZINC000725266599 538096237 /nfs/dbraw/zinc/09/62/37/538096237.db2.gz TZOFOKSDCWNAPJ-HLTSFMKQSA-N 0 0 235.287 1.885 10 0 BDAERN Cc1nnccc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000270392688 180452136 /nfs/dbraw/zinc/45/21/36/180452136.db2.gz MXABBUMHHVTAAF-PWSUYJOCSA-N 0 0 249.314 1.066 10 0 BDAERN c1cc(OC2CCC2)cc(-c2nn[nH]n2)n1 ZINC000095184601 350656454 /nfs/dbraw/zinc/65/64/54/350656454.db2.gz QALHXSCEZQYVDL-UHFFFAOYSA-N 0 0 217.232 1.193 10 0 BDAERN CC(C)(C)N1CCCOC[C@H]1c1cn[nH]n1 ZINC000616598454 350671621 /nfs/dbraw/zinc/67/16/21/350671621.db2.gz ZTFGAFFBTGFEQX-JTQLQIEISA-N 0 0 224.308 1.367 10 0 BDAERN C[C@@H]1SCC[C@]1(O)c1cnc(N)s1 ZINC000235407566 350716897 /nfs/dbraw/zinc/71/68/97/350716897.db2.gz OAHVNBHIBSUQEH-YLWLKBPMSA-N 0 0 216.331 1.438 10 0 BDAERN Cc1noc2ncnc(Br)c12 ZINC000082371292 180502253 /nfs/dbraw/zinc/50/22/53/180502253.db2.gz DKUPIZWWNMTSBM-UHFFFAOYSA-N 0 0 214.022 1.689 10 0 BDAERN 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ZINC000616602448 350791771 /nfs/dbraw/zinc/79/17/71/350791771.db2.gz NEMNXRBNMOTFEO-NSHDSACASA-N 0 0 233.315 1.917 10 0 BDAERN CN1CCC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616606195 350796589 /nfs/dbraw/zinc/79/65/89/350796589.db2.gz BGOFSUOVYVCURI-LLVKDONJSA-N 0 0 225.313 1.512 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1cc[nH]n1 ZINC000616606192 350796606 /nfs/dbraw/zinc/79/66/06/350796606.db2.gz BGGRJQLGWMUKNT-VIFPVBQESA-N 0 0 209.249 1.703 10 0 BDAERN COC(=O)N1CCC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616606982 350799101 /nfs/dbraw/zinc/79/91/01/350799101.db2.gz NVWUGBJEXCDUFN-NSHDSACASA-N 0 0 248.282 1.689 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1cocn1 ZINC000616606901 350799529 /nfs/dbraw/zinc/79/95/29/350799529.db2.gz JUUTWXGMIFILIL-SECBINFHSA-N 0 0 210.233 1.968 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1cn[nH]n1 ZINC000616607560 350800943 /nfs/dbraw/zinc/80/09/43/350800943.db2.gz VHVLWJHTSIKCAQ-MRVPVSSYSA-N 0 0 210.237 1.098 10 0 BDAERN O[C@@H](C1=CCCO1)[C@H]1CCCSC1 ZINC000306675040 350823772 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1.747 10 0 BDAERN CCN1c2ccccc2CC[C@H]1C(N)=O ZINC000616668688 351227951 /nfs/dbraw/zinc/22/79/51/351227951.db2.gz CTRIEFKXCQCKAV-NSHDSACASA-N 0 0 204.273 1.313 10 0 BDAERN O=C(NC[C@@H]1CC1(Cl)Cl)[C@@H]1CCO1 ZINC000306889929 351300199 /nfs/dbraw/zinc/30/01/99/351300199.db2.gz YEFVZZIZZFZFQM-WDSKDSINSA-N 0 0 224.087 1.085 10 0 BDAERN CCC1CCC2(C[NH2+]C[C@@H]2C(=O)[O-])CC1 ZINC000068949455 351301421 /nfs/dbraw/zinc/30/14/21/351301421.db2.gz ZFLLURVNRQRRIL-SQLBVSGCSA-N 0 0 211.305 1.877 10 0 BDAERN CCC1CCC2(C[NH2+]C[C@H]2C(=O)[O-])CC1 ZINC000068949456 351301628 /nfs/dbraw/zinc/30/16/28/351301628.db2.gz ZFLLURVNRQRRIL-YZRBJQDESA-N 0 0 211.305 1.877 10 0 BDAERN O[C@H](C1CCOCC1)[C@H]1CCCOC1 ZINC000068956334 351302724 /nfs/dbraw/zinc/30/27/24/351302724.db2.gz RCXIZWGUWLMACO-WDEREUQCSA-N 0 0 200.278 1.201 10 0 BDAERN [NH3+][C@H](C(=O)[O-])c1csc(-c2cccs2)n1 ZINC000168153404 351324714 /nfs/dbraw/zinc/32/47/14/351324714.db2.gz VCRXXFAKTNUMIP-ZETCQYMHSA-N 0 0 240.309 1.956 10 0 BDAERN 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352091956 /nfs/dbraw/zinc/09/19/56/352091956.db2.gz IBFUVYIDOBKCBZ-NTSWFWBYSA-N 0 0 218.709 1.756 10 0 BDAERN C[C@@H]1C[C@H]1[C@]1(C)[NH2+][C@H](C(=O)[O-])CS1 ZINC000307344150 352092734 /nfs/dbraw/zinc/09/27/34/352092734.db2.gz MPSXLUBWWFDCIP-JAGXHNFQSA-N 0 0 201.291 1.148 10 0 BDAERN Cc1ccc(N=[S@@](C)(N)=O)cc1O ZINC000404770260 352092882 /nfs/dbraw/zinc/09/28/82/352092882.db2.gz WEDBSTDAXWIEAP-CYBMUJFWSA-N 0 0 200.263 1.304 10 0 BDAERN C[C@H]1CCCC[C@]1(C)NC(=S)NN ZINC000307345940 352098045 /nfs/dbraw/zinc/09/80/45/352098045.db2.gz ARXXESFZBFNURE-CBAPKCEASA-N 0 0 201.339 1.293 10 0 BDAERN CO[C@@H]1CCC[C@H](CN=[S@](C)(=O)N(C)C)C1 ZINC000725270638 538102455 /nfs/dbraw/zinc/10/24/55/538102455.db2.gz ONGGOHPKANPSCE-USBNGQNGSA-N 0 0 248.392 1.766 10 0 BDAERN Cc1cccnc1C[C@@H](O)C(C)(F)F ZINC000300924301 363145143 /nfs/dbraw/zinc/14/51/43/363145143.db2.gz UVDUKKIDXPKOMY-SECBINFHSA-N 0 0 201.216 1.949 10 0 BDAERN CNC(=O)c1ccc([C@@H](N)C(F)(F)F)cc1 ZINC000725270763 538102635 /nfs/dbraw/zinc/10/26/35/538102635.db2.gz RZCXHMDHKJBIRO-MRVPVSSYSA-N 0 0 232.205 1.608 10 0 BDAERN COCC(=O)Nc1nccc(C(C)(C)C)n1 ZINC000725270703 538102684 /nfs/dbraw/zinc/10/26/84/538102684.db2.gz QKUMOWLGBKFTPD-UHFFFAOYSA-N 0 0 223.276 1.359 10 0 BDAERN CC(C)[C@H](C)C(=O)NCc1cccc(N)n1 ZINC000725271113 538103255 /nfs/dbraw/zinc/10/32/55/538103255.db2.gz ZOXUYAWQUMBYGK-VIFPVBQESA-N 0 0 221.304 1.572 10 0 BDAERN CCOC(=O)[C@H]1CCC(=O)C[C@@H]1C1CC1 ZINC000725271464 538102941 /nfs/dbraw/zinc/10/29/41/538102941.db2.gz NKMXTTAYLPERFR-WDEREUQCSA-N 0 0 210.273 1.945 10 0 BDAERN CN(C)[S@@](C)(=O)=NC[C@@H]1CC=CCC1 ZINC000725270947 538103017 /nfs/dbraw/zinc/10/30/17/538103017.db2.gz VVVUTBMXZKBGRU-YGRLFVJLSA-N 0 0 216.350 1.917 10 0 BDAERN CC1(C(=O)NCc2cccc(N)n2)CC1 ZINC000725270878 538103031 /nfs/dbraw/zinc/10/30/31/538103031.db2.gz UNIPJGGDZQRXCR-UHFFFAOYSA-N 0 0 205.261 1.080 10 0 BDAERN Nc1cccc2c1CC[C@@H]2NC(=O)C1CC1 ZINC000725271509 538103398 /nfs/dbraw/zinc/10/33/98/538103398.db2.gz OOENWRRFZLYHIG-LBPRGKRZSA-N 0 0 216.284 1.782 10 0 BDAERN O=C1CCN(c2ncccc2Br)C1 ZINC000307365360 352450893 /nfs/dbraw/zinc/45/08/93/352450893.db2.gz LCLRVZFHKUEMSW-UHFFFAOYSA-N 0 0 241.088 1.623 10 0 BDAERN O=C(Nc1c[nH]cn1)[C@H]1CC1(Cl)Cl ZINC000307371938 352470656 /nfs/dbraw/zinc/47/06/56/352470656.db2.gz QNHBIJIVISSEHO-SCSAIBSYSA-N 0 0 220.059 1.542 10 0 BDAERN CC1(C)CCC(CS(N)(=O)=O)CC1 ZINC000307387037 352547600 /nfs/dbraw/zinc/54/76/00/352547600.db2.gz LBLLVZODFMTLBU-UHFFFAOYSA-N 0 0 205.323 1.491 10 0 BDAERN C[C@H](O)[C@H](C)Nc1cnc(Cl)cn1 ZINC000307384713 352511881 /nfs/dbraw/zinc/51/18/81/352511881.db2.gz JVNDXYIKEUODAL-WDSKDSINSA-N 0 0 201.657 1.311 10 0 BDAERN Cn1ccnc1SC[C@H](O)C(C)(C)C ZINC000282894758 180754350 /nfs/dbraw/zinc/75/43/50/180754350.db2.gz DPYPHVFXFBHALF-QMMMGPOBSA-N 0 0 214.334 1.919 10 0 BDAERN Cc1nc([C@H](O)c2snnc2C)cs1 ZINC000307410031 352586292 /nfs/dbraw/zinc/58/62/92/352586292.db2.gz GIOHFRBLRQNOPC-ZETCQYMHSA-N 0 0 227.314 1.693 10 0 BDAERN 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/nfs/dbraw/zinc/41/43/52/369414352.db2.gz HEUAHNYNTIOJDK-UHFFFAOYSA-N 0 0 220.276 1.278 10 0 BDAERN CC(C)SCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000230181434 369432190 /nfs/dbraw/zinc/43/21/90/369432190.db2.gz AKASGVWBEPHDLZ-GHMZBOCLSA-N 0 0 245.388 1.795 10 0 BDAERN COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250362600 369513298 /nfs/dbraw/zinc/51/32/98/369513298.db2.gz GFBDWVHMTPSEBG-VLEAKVRGSA-N 0 0 237.299 1.197 10 0 BDAERN CN(C[C@@H]1CCCO1)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250395612 369519629 /nfs/dbraw/zinc/51/96/29/369519629.db2.gz LMKWNAGCLVCNQF-USZNOCQGSA-N 0 0 223.316 1.670 10 0 BDAERN Nc1ncc([C@@H](O)c2cncs2)s1 ZINC000161518025 369583346 /nfs/dbraw/zinc/58/33/46/369583346.db2.gz JLBXVDVFVQPLIV-LURJTMIESA-N 0 0 213.287 1.264 10 0 BDAERN CC1CC(C(=O)N2C[C@H](C)[C@](C)(CO)C2)C1 ZINC000620457737 369885394 /nfs/dbraw/zinc/88/53/94/369885394.db2.gz IIOQPKGVMXZFBC-JJGGINFWSA-N 0 0 225.332 1.509 10 0 BDAERN O=C(NC1CC(CO)C1)c1cccs1 ZINC000620890429 370046823 /nfs/dbraw/zinc/04/68/23/370046823.db2.gz LDBBYQZWPAVOCK-UHFFFAOYSA-N 0 0 211.286 1.249 10 0 BDAERN Cc1ccc(C(=O)NC2CC(CO)C2)cc1 ZINC000620890739 370046847 /nfs/dbraw/zinc/04/68/47/370046847.db2.gz PTDHXLGLSRMNMG-UHFFFAOYSA-N 0 0 219.284 1.496 10 0 BDAERN O=C(NC1CC(CO)C1)c1csc(Cl)c1 ZINC000620881401 370036131 /nfs/dbraw/zinc/03/61/31/370036131.db2.gz LZOAXVDGKMXGHD-UHFFFAOYSA-N 0 0 245.731 1.902 10 0 BDAERN CCc1occc1C(=O)NC1CC(CO)C1 ZINC000620881268 370036571 /nfs/dbraw/zinc/03/65/71/370036571.db2.gz JQUVLOIXTYLPJY-UHFFFAOYSA-N 0 0 223.272 1.343 10 0 BDAERN C[C@@H](C(=O)NC1CC(CO)C1)c1ccccc1 ZINC000620882233 370037329 /nfs/dbraw/zinc/03/73/29/370037329.db2.gz GJZLCPORGHNEFQ-XSRFYTQQSA-N 0 0 233.311 1.677 10 0 BDAERN O=C(NC1CC(CO)C1)C1CCC2(CC2)CC1 ZINC000620881921 370037684 /nfs/dbraw/zinc/03/76/84/370037684.db2.gz VJNDVDWRXTVBEM-UHFFFAOYSA-N 0 0 237.343 1.844 10 0 BDAERN O=C(NC1CC(CO)C1)[C@@H]1COc2ccccc21 ZINC000620884873 370041399 /nfs/dbraw/zinc/04/13/99/370041399.db2.gz UAKVVCUYHLYZRZ-RTYFJBAXSA-N 0 0 247.294 1.050 10 0 BDAERN Cc1ccccc1CCC(=O)NC1CC(CO)C1 ZINC000620884457 370042090 /nfs/dbraw/zinc/04/20/90/370042090.db2.gz HHHQUCADNPJKCU-UHFFFAOYSA-N 0 0 247.338 1.815 10 0 BDAERN Cn1ccnc1C[C@@H](O)c1nccs1 ZINC000161521963 369986332 /nfs/dbraw/zinc/98/63/32/369986332.db2.gz CZFKLOXDCDEULS-SSDOTTSWSA-N 0 0 209.274 1.153 10 0 BDAERN Cc1cnn(CCC(=O)N[C@H]2C[C@H]2C)c1 ZINC000075508305 370140743 /nfs/dbraw/zinc/14/07/43/370140743.db2.gz SWSTUTRNBJNULQ-ZJUUUORDSA-N 0 0 207.277 1.106 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](CO)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000310310572 370333263 /nfs/dbraw/zinc/33/32/63/370333263.db2.gz QNCLDSLJGJWQBU-IEECTRCBSA-N 0 0 237.343 1.700 10 0 BDAERN CSCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000123584568 370336784 /nfs/dbraw/zinc/33/67/84/370336784.db2.gz MIUFVEASIUUMLH-YUMQZZPRSA-N 0 0 203.307 1.033 10 0 BDAERN COC(=O)C1=C(O)CCC[C@@H]1C(F)(F)F ZINC000225394660 370516442 /nfs/dbraw/zinc/51/64/42/370516442.db2.gz NVFGRFZMCKXDSV-FSPLSTOPSA-N 0 0 224.178 1.707 10 0 BDAERN OC[C@H]1COc2c(Br)cccc2O1 ZINC000078037164 370517572 /nfs/dbraw/zinc/51/75/72/370517572.db2.gz HLHUYHOOXRYYFA-LURJTMIESA-N 0 0 245.072 1.581 10 0 BDAERN [O-][N+]1=CC(c2ccco2)=[N+]([O-])[C@H]2CCCC[C@H]21 ZINC000225404059 370548183 /nfs/dbraw/zinc/54/81/83/370548183.db2.gz NDJKXQUQKKZYOF-ZJUUUORDSA-N 0 0 236.271 1.268 10 0 BDAERN NNc1nc2nccc(-c3ccccc3)n2n1 ZINC000072416953 181520439 /nfs/dbraw/zinc/52/04/39/181520439.db2.gz QBZPORJFLKCMAC-UHFFFAOYSA-N 0 0 226.243 1.077 10 0 BDAERN [NH3+][C@@H](CCC(=O)[O-])Cc1ccc2c(c1)OCO2 ZINC000061893555 181543363 /nfs/dbraw/zinc/54/33/63/181543363.db2.gz ABSGQCBAYFDBGR-VIFPVBQESA-N 0 0 237.255 1.150 10 0 BDAERN [NH3+][C@@H](Cc1cccc(Cl)c1O)C(=O)[O-] ZINC000082969559 181554903 /nfs/dbraw/zinc/55/49/03/181554903.db2.gz KKMMOYBBAPSEDY-ZETCQYMHSA-N 0 0 215.636 1.000 10 0 BDAERN C[C@@H](Nc1cc(C#N)ncn1)[C@H]1CCCO1 ZINC000390626416 371221235 /nfs/dbraw/zinc/22/12/35/371221235.db2.gz HIZPYEUKIBDLEK-PSASIEDQSA-N 0 0 218.260 1.328 10 0 BDAERN N#Cc1ccnc(N[C@@H]2CCC[C@@H](O)C2)c1 ZINC000390746905 371230967 /nfs/dbraw/zinc/23/09/67/371230967.db2.gz AAYQKNQJUQAFFX-GHMZBOCLSA-N 0 0 217.272 1.669 10 0 BDAERN Nc1cc(-c2ccc(Cl)s2)nn1CCO ZINC000051172256 181674316 /nfs/dbraw/zinc/67/43/16/181674316.db2.gz CDAUBEJDEJVMSJ-UHFFFAOYSA-N 0 0 243.719 1.840 10 0 BDAERN Nc1cc(F)ccc1NC(=O)CCn1cncn1 ZINC000022162709 181686798 /nfs/dbraw/zinc/68/67/98/181686798.db2.gz LFGFEJLAEIGAKS-UHFFFAOYSA-N 0 0 249.249 1.028 10 0 BDAERN Nc1cc(N2CCOC2=O)ccc1Cl ZINC000020213140 181688844 /nfs/dbraw/zinc/68/88/44/181688844.db2.gz XWVYKZKKETVTEK-UHFFFAOYSA-N 0 0 212.636 1.879 10 0 BDAERN Nc1ccc(-c2cnn([C@H]3CCOC3=O)c2)cc1 ZINC000071414965 181695600 /nfs/dbraw/zinc/69/56/00/181695600.db2.gz RIJOQVJFLCCQED-LBPRGKRZSA-N 0 0 243.266 1.620 10 0 BDAERN Nc1ccc(=O)n(CCOC2CCCC2)c1 ZINC000037065465 181698386 /nfs/dbraw/zinc/69/83/86/181698386.db2.gz RTMIPOAVAYUBLJ-UHFFFAOYSA-N 0 0 222.288 1.390 10 0 BDAERN Nc1ccc(C(=O)OCC2CCOCC2)cn1 ZINC000063216695 181702828 /nfs/dbraw/zinc/70/28/28/181702828.db2.gz ISSHNDPYXMWTAZ-UHFFFAOYSA-N 0 0 236.271 1.247 10 0 BDAERN Nc1cccc(CCc2nn3cnnc3s2)c1 ZINC000082552398 181742941 /nfs/dbraw/zinc/74/29/41/181742941.db2.gz GBCBULGSPPTUDS-UHFFFAOYSA-N 0 0 245.311 1.553 10 0 BDAERN Nc1cccc(F)c1S(=O)(=O)N1CCCC1 ZINC000045147335 181744625 /nfs/dbraw/zinc/74/46/25/181744625.db2.gz LCCCEYXMSIIXFD-UHFFFAOYSA-N 0 0 244.291 1.192 10 0 BDAERN Nc1cccc(N2C(=O)CCCCC2=O)c1 ZINC000035323141 181746152 /nfs/dbraw/zinc/74/61/52/181746152.db2.gz DXLDRDUQRAMCMY-UHFFFAOYSA-N 0 0 218.256 1.702 10 0 BDAERN Nc1ccc(S[C@@H]2CCCCNC2=O)nc1 ZINC000037191792 181724818 /nfs/dbraw/zinc/72/48/18/181724818.db2.gz ZYZVJKLOGUUOPE-SECBINFHSA-N 0 0 237.328 1.425 10 0 BDAERN Nc1ccsc1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000051989005 181766547 /nfs/dbraw/zinc/76/65/47/181766547.db2.gz IHUXYHBJMYSFDY-RKDXNWHRSA-N 0 0 240.328 1.364 10 0 BDAERN Nc1cnc(Sc2nncs2)nc1 ZINC000040456224 181768886 /nfs/dbraw/zinc/76/88/86/181768886.db2.gz AWPIBBKPTDMVJQ-UHFFFAOYSA-N 0 0 211.275 1.062 10 0 BDAERN Nc1ccccc1OCC(=O)Nc1ccncc1 ZINC000021957584 181757156 /nfs/dbraw/zinc/75/71/56/181757156.db2.gz GSHPBLQPZIBLSD-UHFFFAOYSA-N 0 0 243.266 1.681 10 0 BDAERN Nc1ccccc1OCC(=O)N1C[C@H]2CC[C@@H]1C2 ZINC000049715789 181757336 /nfs/dbraw/zinc/75/73/36/181757336.db2.gz OYTPEEVMCKTFSI-WDEREUQCSA-N 0 0 246.310 1.659 10 0 BDAERN Nc1ccn(CC(=O)NC[C@@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000104249631 181761100 /nfs/dbraw/zinc/76/11/00/181761100.db2.gz BODQVEIISQCOSA-AXFHLTTASA-N 0 0 248.330 1.018 10 0 BDAERN Nc1ccccc1N1CCCC2(C1)OCCO2 ZINC000131081889 371555108 /nfs/dbraw/zinc/55/51/08/371555108.db2.gz ZBBSAINEWQGBHL-UHFFFAOYSA-N 0 0 234.299 1.612 10 0 BDAERN O=C([O-])N1CCN[C@@H](c2ccc(Cl)cc2)C1 ZINC000225704528 371567048 /nfs/dbraw/zinc/56/70/48/371567048.db2.gz QEQHUFWPJUPJED-SNVBAGLBSA-N 0 0 240.690 1.964 10 0 BDAERN O=C([O-])N1CCN[C@H](c2ccc(Cl)cc2)C1 ZINC000225704495 371567427 /nfs/dbraw/zinc/56/74/27/371567427.db2.gz QEQHUFWPJUPJED-JTQLQIEISA-N 0 0 240.690 1.964 10 0 BDAERN FC1(Cc2ccc(Br)cn2)CNC1 ZINC000161973841 371595305 /nfs/dbraw/zinc/59/53/05/371595305.db2.gz JINRTJCFZPPELH-UHFFFAOYSA-N 0 0 245.095 1.698 10 0 BDAERN NC1(C(=O)c2occc2Br)CC1 ZINC000226434623 371667603 /nfs/dbraw/zinc/66/76/03/371667603.db2.gz VCVNACZWTSHOMC-UHFFFAOYSA-N 0 0 230.061 1.716 10 0 BDAERN COc1cnn(C)c1C(=O)[C@@H]1CCSC1 ZINC000162156066 371622146 /nfs/dbraw/zinc/62/21/46/371622146.db2.gz YQDGBYMDWQEZEK-SSDOTTSWSA-N 0 0 226.301 1.365 10 0 BDAERN Nc1nc(N)nc(-c2cc3ccccc3o2)n1 ZINC000033867831 181784954 /nfs/dbraw/zinc/78/49/54/181784954.db2.gz OAYWFCWKRUCHBD-UHFFFAOYSA-N 0 0 227.227 1.449 10 0 BDAERN Cc1sc([C@H]2CN(C)CCO2)nc1N ZINC000131891737 371706625 /nfs/dbraw/zinc/70/66/25/371706625.db2.gz CTLVHDQHLSFQPZ-SSDOTTSWSA-N 0 0 213.306 1.037 10 0 BDAERN COc1ccc2nc(Br)nn2c1 ZINC000216321235 371741442 /nfs/dbraw/zinc/74/14/42/371741442.db2.gz UVFWCGGSMRERQX-UHFFFAOYSA-N 0 0 228.049 1.500 10 0 BDAERN Nc1nc2n(n1)C(=O)C[C@H](c1ccccc1)N2 ZINC000015962274 181794731 /nfs/dbraw/zinc/79/47/31/181794731.db2.gz UZQIHNPCAIVZOX-MRVPVSSYSA-N 0 0 229.243 1.057 10 0 BDAERN Nc1ncc2c(n1)C[C@H](c1ccco1)C[C@@H]2O ZINC000072416453 181798729 /nfs/dbraw/zinc/79/87/29/181798729.db2.gz NXFJZLWBCYLZRS-XVKPBYJWSA-N 0 0 231.255 1.415 10 0 BDAERN Nc1ncc([S@@](=O)c2ccncc2)s1 ZINC000027891931 181798799 /nfs/dbraw/zinc/79/87/99/181798799.db2.gz FJPGOARRTGGOAK-CQSZACIVSA-N 0 0 225.298 1.287 10 0 BDAERN Nc1nc(NCCO)c(Cl)cc1Cl ZINC000226556752 371697055 /nfs/dbraw/zinc/69/70/55/371697055.db2.gz RDYBGELIBQZMEQ-UHFFFAOYSA-N 0 0 222.075 1.375 10 0 BDAERN COc1cc([C@H](C)N2CCOCC2)ccc1O ZINC000131865959 371699794 /nfs/dbraw/zinc/69/97/94/371699794.db2.gz GZKXIFATSUGFNR-JTQLQIEISA-N 0 0 237.299 1.794 10 0 BDAERN C[C@@H]1CCC[C@]12[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226596895 371703421 /nfs/dbraw/zinc/70/34/21/371703421.db2.gz VULQYSKYDOJDBU-ZXFLCMHBSA-N 0 0 201.291 1.292 10 0 BDAERN CC[C@H]1CN(C)c2ncnc(Cl)c2O1 ZINC000132202732 371764945 /nfs/dbraw/zinc/76/49/45/371764945.db2.gz IDUIQTVENNSIJJ-LURJTMIESA-N 0 0 213.668 1.737 10 0 BDAERN Nc1ncnc(Nc2ccccc2F)c1N ZINC000040723846 181808218 /nfs/dbraw/zinc/80/82/18/181808218.db2.gz NUWXKSZGRJMQAC-UHFFFAOYSA-N 0 0 219.223 1.524 10 0 BDAERN C[C@](O)(CO)c1ccc(Br)cc1F ZINC000132369895 371799212 /nfs/dbraw/zinc/79/92/12/371799212.db2.gz HESFITCVPOPNFL-VIFPVBQESA-N 0 0 249.079 1.788 10 0 BDAERN Nc1nnc(Cc2noc3ccccc32)s1 ZINC000042921575 181813974 /nfs/dbraw/zinc/81/39/74/181813974.db2.gz NFXGXGGMZMBEOU-UHFFFAOYSA-N 0 0 232.268 1.852 10 0 BDAERN COC(=O)[C@@H](C)c1cccc2c1OCC2 ZINC000132558922 371860908 /nfs/dbraw/zinc/86/09/08/371860908.db2.gz XNKGURDTCKMWEE-QMMMGPOBSA-N 0 0 206.241 1.898 10 0 BDAERN C[C@H]1C[C@H]1CNC(=O)C(C)(C)Br ZINC000162862404 371871056 /nfs/dbraw/zinc/87/10/56/371871056.db2.gz DGOCUSOFBYNKHT-BQBZGAKWSA-N 0 0 234.137 1.932 10 0 BDAERN C[C@@H]1C[C@@H]1CNC(=O)C(C)(C)Br ZINC000162862042 371871507 /nfs/dbraw/zinc/87/15/07/371871507.db2.gz DGOCUSOFBYNKHT-RNFRBKRXSA-N 0 0 234.137 1.932 10 0 BDAERN CO[C@]1(C)CCC[N@@H+]([C@@H]2CCCC2=O)C1 ZINC000230275150 371882710 /nfs/dbraw/zinc/88/27/10/371882710.db2.gz CFZROAXIYHZYRK-ZYHUDNBSSA-N 0 0 211.305 1.609 10 0 BDAERN C[C@@H](NCCNC(=O)OC(C)(C)C)C(F)F ZINC000227604481 371902349 /nfs/dbraw/zinc/90/23/49/371902349.db2.gz IKCQLAZAHODWPL-SSDOTTSWSA-N 0 0 238.278 1.754 10 0 BDAERN CC(C)C(=O)CN1CCO[C@@H]2CCC[C@H]21 ZINC000227627641 371910040 /nfs/dbraw/zinc/91/00/40/371910040.db2.gz QDGRWYHTRRBSKJ-ZYHUDNBSSA-N 0 0 211.305 1.465 10 0 BDAERN c1cn2cc(-c3cnccn3)nc2s1 ZINC000228004237 371972728 /nfs/dbraw/zinc/97/27/28/371972728.db2.gz YDTIIZLZSBJMSB-UHFFFAOYSA-N 0 0 202.242 1.853 10 0 BDAERN C[C@H]1SCCS[C@@H]1c1ncc(N)cn1 ZINC000228071532 371985917 /nfs/dbraw/zinc/98/59/17/371985917.db2.gz RWMCXRCEQHKAKC-SVRRBLITSA-N 0 0 227.358 1.968 10 0 BDAERN CC(C)[C@H](Nc1cccc(F)n1)C(N)=O ZINC000231059269 371988121 /nfs/dbraw/zinc/98/81/21/371988121.db2.gz XFNSSDKCHHXWDC-VIFPVBQESA-N 0 0 211.240 1.143 10 0 BDAERN CCCN1C(=S)NNC1=C1C=NN=C1 ZINC000228200534 372003028 /nfs/dbraw/zinc/00/30/28/372003028.db2.gz JLPNJWXLBXJBJB-UHFFFAOYSA-N 0 0 209.278 1.367 10 0 BDAERN NS(=O)(=O)Oc1c(F)cccc1Cl ZINC000306202826 371997877 /nfs/dbraw/zinc/99/78/77/371997877.db2.gz SXWSDGRICODMKB-UHFFFAOYSA-N 0 0 225.628 1.061 10 0 BDAERN Cn1ccnc1-n1ccc(Br)n1 ZINC000306458148 372022161 /nfs/dbraw/zinc/02/21/61/372022161.db2.gz XWLZWZZPVUEZSI-UHFFFAOYSA-N 0 0 227.065 1.368 10 0 BDAERN C[C@H]1SCCC[C@@]12NC(=S)NC2=O ZINC000133324029 372023765 /nfs/dbraw/zinc/02/37/65/372023765.db2.gz CUIVOSIZWBRTRZ-SVGQVSJJSA-N 0 0 216.331 1.056 10 0 BDAERN C[C@H](CC(=O)[O-])[N@@H+]1CCSC(C)(C)C1 ZINC000133373279 372032142 /nfs/dbraw/zinc/03/21/42/372032142.db2.gz UTNWQJASEACLKR-MRVPVSSYSA-N 0 0 217.334 1.677 10 0 BDAERN C[C@@H](O)[C@@H](C)Nc1cncc(Cl)n1 ZINC000306678594 372054023 /nfs/dbraw/zinc/05/40/23/372054023.db2.gz APIQDXIGJGVAHX-PHDIDXHHSA-N 0 0 201.657 1.311 10 0 BDAERN Cc1cc(C(=O)C2(O)CCCC2)sn1 ZINC000306681161 372054814 /nfs/dbraw/zinc/05/48/14/372054814.db2.gz 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in-vitro BDAERN Cc1nc(Cl)sc1S(=O)(=O)N(C)O ZINC000306961384 372082513 /nfs/dbraw/zinc/08/25/13/372082513.db2.gz BJYBKPQRVFRGDX-UHFFFAOYSA-N 0 0 242.709 1.115 10 0 BDAERN CCOC(=O)c1[nH]ccc(=O)c1Cl ZINC000307165030 372089777 /nfs/dbraw/zinc/08/97/77/372089777.db2.gz MSPAFTXFHNWGLC-UHFFFAOYSA-N 0 0 201.609 1.617 10 0 BDAERN CC1(Nc2nc(N)ncc2Br)CC1 ZINC000228949559 372090912 /nfs/dbraw/zinc/09/09/12/372090912.db2.gz WYJDWGKOLFBMQQ-UHFFFAOYSA-N 0 0 243.108 1.786 10 0 BDAERN Cc1c(Cl)[nH]c(=O)n(C2(C)CC2)c1=O ZINC000228955357 372094947 /nfs/dbraw/zinc/09/49/47/372094947.db2.gz JGHKGWUHQYTIGE-UHFFFAOYSA-N 0 0 214.652 1.007 10 0 BDAERN Cc1cc(C(=O)c2cn(C)nn2)cs1 ZINC000307183209 372095093 /nfs/dbraw/zinc/09/50/93/372095093.db2.gz XIPYEIIFDJMARQ-UHFFFAOYSA-N 0 0 207.258 1.416 10 0 BDAERN NN[C@@H]([C@H]1CCCS1)C1CCOCC1 ZINC000229665449 372179864 /nfs/dbraw/zinc/17/98/64/372179864.db2.gz KENIQSYUMCZRHD-NXEZZACHSA-N 0 0 216.350 1.141 10 0 BDAERN CN(C)Nc1cc(Br)ccc1N ZINC000133930441 372134844 /nfs/dbraw/zinc/13/48/44/372134844.db2.gz NMOJKAUGJOQSMF-UHFFFAOYSA-N 0 0 230.109 1.920 10 0 BDAERN OCc1csc(N2CCCSCC2)n1 ZINC000307645341 372135661 /nfs/dbraw/zinc/13/56/61/372135661.db2.gz YGMYLGXLHRECDH-UHFFFAOYSA-N 0 0 230.358 1.579 10 0 BDAERN CCn1ncnc1C(=O)[C@@H]1CCCCS1 ZINC000307663808 372135695 /nfs/dbraw/zinc/13/56/95/372135695.db2.gz JKIOOZAKSYMOGL-QMMMGPOBSA-N 0 0 225.317 1.766 10 0 BDAERN Fc1cnc(Cl)nc1NCc1c[nH]cn1 ZINC000229312355 372140708 /nfs/dbraw/zinc/14/07/08/372140708.db2.gz SIIWKRVZNMKRNR-UHFFFAOYSA-N 0 0 227.630 1.604 10 0 BDAERN NN[C@H]([C@H]1CCCS1)C1CCOCC1 ZINC000229665455 372179085 /nfs/dbraw/zinc/17/90/85/372179085.db2.gz KENIQSYUMCZRHD-ZJUUUORDSA-N 0 0 216.350 1.141 10 0 BDAERN CCC1(CN2CCC(=O)CC2=O)CCC1 ZINC000232936520 372179461 /nfs/dbraw/zinc/17/94/61/372179461.db2.gz HTUHCXKUFDMTKY-UHFFFAOYSA-N 0 0 209.289 1.758 10 0 BDAERN OCc1nc(COCc2ccccc2)no1 ZINC000307583903 372128293 /nfs/dbraw/zinc/12/82/93/372128293.db2.gz GFFRRDUOVULVAZ-UHFFFAOYSA-N 0 0 220.228 1.279 10 0 BDAERN C[C@@H]1SCCS[C@@H]1[C@@H](NN)C1CCC1 ZINC000229736244 372188099 /nfs/dbraw/zinc/18/80/99/372188099.db2.gz UYWCMJFQVQHZDP-HGNGGELXSA-N 0 0 232.418 1.856 10 0 BDAERN FC(F)(F)C1(N2CN=NC2=S)CC1 ZINC000229742226 372189643 /nfs/dbraw/zinc/18/96/43/372189643.db2.gz KDOPUXGRMDOLGK-UHFFFAOYSA-N 0 0 209.196 1.618 10 0 BDAERN CCOC(=O)c1cnc(N[C@H]2C[C@H]2C)nc1C ZINC000134305316 372194864 /nfs/dbraw/zinc/19/48/64/372194864.db2.gz IDXDMZKPQYGHNL-XCBNKYQSSA-N 0 0 235.287 1.782 10 0 BDAERN NN[C@H](c1cccc(F)c1F)C(F)F ZINC000229801037 372195960 /nfs/dbraw/zinc/19/59/60/372195960.db2.gz XFDHIZUCMOPJNP-SSDOTTSWSA-N 0 0 208.158 1.734 10 0 BDAERN COc1ccc(CC(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000171067191 372288595 /nfs/dbraw/zinc/28/85/95/372288595.db2.gz WYDZIWSWIRBAIO-CABZTGNLSA-N 0 0 219.284 1.762 10 0 BDAERN O=C(CC1CC1)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000128163122 181887261 /nfs/dbraw/zinc/88/72/61/181887261.db2.gz YGJVHENLNFIJJI-OCCSQVGLSA-N 0 0 237.343 1.940 10 0 BDAERN Cc1conc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000631451781 372372177 /nfs/dbraw/zinc/37/21/77/372372177.db2.gz GZAFNFHLMBSQHS-UWVGGRQHSA-N 0 0 238.287 1.264 10 0 BDAERN CC(C)c1nccnc1N[C@H]1C[C@@H](C)O[C@@H]1C ZINC000631465906 372379733 /nfs/dbraw/zinc/37/97/33/372379733.db2.gz SZTCOKQAMVAXKM-MXWKQRLJSA-N 0 0 235.331 2.000 10 0 BDAERN O=C(CC[C@H]1CCCO1)N1CC[C@@H](CCO)C1 ZINC000123004722 181925994 /nfs/dbraw/zinc/92/59/94/181925994.db2.gz OLVYPMHKAKIXIM-NWDGAFQWSA-N 0 0 241.331 1.177 10 0 BDAERN CC[C@H](C)NC(=O)N1CCS[C@@H](C)C1 ZINC000171409628 372572288 /nfs/dbraw/zinc/57/22/88/372572288.db2.gz AHFBRCISYAFJPZ-IUCAKERBSA-N 0 0 216.350 1.932 10 0 BDAERN CCOC1CCN(C(=O)[C@H](C)COC)CC1 ZINC000171458565 372582923 /nfs/dbraw/zinc/58/29/23/372582923.db2.gz WXPVSFOHORYMEJ-SNVBAGLBSA-N 0 0 229.320 1.296 10 0 BDAERN COC[C@H](C)Nc1nc(Cl)nc(C)c1N ZINC000038545402 372699499 /nfs/dbraw/zinc/69/94/99/372699499.db2.gz YTVITQCJTKVEEV-YFKPBYRVSA-N 0 0 230.699 1.467 10 0 BDAERN COC[C@H](C)C(=O)NC[C@H]1Cc2ccccc21 ZINC000171531519 372681681 /nfs/dbraw/zinc/68/16/81/372681681.db2.gz ZKOWWOABNQSKGA-CMPLNLGQSA-N 0 0 233.311 1.725 10 0 BDAERN C[S@](=O)c1nc2ccccc2c(=O)[nH]1 ZINC000038974428 372837307 /nfs/dbraw/zinc/83/73/07/372837307.db2.gz MZWQIYODYGXZTR-CQSZACIVSA-N 0 0 208.242 1.073 10 0 BDAERN O=C(Cc1cc[nH]n1)N1CCC[C@H]1c1ncc[nH]1 ZINC000329403970 182034631 /nfs/dbraw/zinc/03/46/31/182034631.db2.gz ZWMARBXSZVGKEQ-JTQLQIEISA-N 0 0 245.286 1.039 10 0 BDAERN O=C(Cc1ccccn1)Nc1cccc(O)c1 ZINC000020597177 182046028 /nfs/dbraw/zinc/04/60/28/182046028.db2.gz FAZLZMVXJZLGJQ-UHFFFAOYSA-N 0 0 228.251 1.968 10 0 BDAERN O=C(Cc1ccccc1O)N[C@H]1C[C@H]2CC[C@@H]1O2 ZINC000158820471 182046067 /nfs/dbraw/zinc/04/60/67/182046067.db2.gz IGILNKLAQDBGDB-MDZLAQPJSA-N 0 0 247.294 1.371 10 0 BDAERN O=C(Cc1noc2ccccc12)Nc1ncc[nH]1 ZINC000104106750 182061575 /nfs/dbraw/zinc/06/15/75/182061575.db2.gz DWNLBLRAZQVARO-UHFFFAOYSA-N 0 0 242.238 1.732 10 0 BDAERN O=C(Cc1ccsc1)NC[C@H]1CCC[C@H]1O ZINC000084224774 182057732 /nfs/dbraw/zinc/05/77/32/182057732.db2.gz BWXXYNKGDMABEA-GHMZBOCLSA-N 0 0 239.340 1.568 10 0 BDAERN CCc1ccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])o1 ZINC000068949704 373097613 /nfs/dbraw/zinc/09/76/13/373097613.db2.gz UTBHRSWKHMFEFT-RKDXNWHRSA-N 0 0 209.245 1.230 10 0 BDAERN Cn1nccc1C(=O)Cc1cccs1 ZINC000069019823 373105909 /nfs/dbraw/zinc/10/59/09/373105909.db2.gz MWNFVOZDYNBWIT-UHFFFAOYSA-N 0 0 206.270 1.907 10 0 BDAERN O=[N+]([O-])c1cncc(I)c1 ZINC000141926841 373070104 /nfs/dbraw/zinc/07/01/04/373070104.db2.gz HDZLPAJJGVYASR-UHFFFAOYSA-N 0 0 249.995 1.594 10 0 BDAERN O=C(N1CC(C2CCC2)C1)[C@]1(O)CCSC1 ZINC000335085636 182078965 /nfs/dbraw/zinc/07/89/65/182078965.db2.gz SBWPQHWTMVZHEV-LBPRGKRZSA-N 0 0 241.356 1.113 10 0 BDAERN Nc1ccc(C(=O)NCc2ccccc2)c(N)c1 ZINC000040295963 373167866 /nfs/dbraw/zinc/16/78/66/373167866.db2.gz LKHCMUASKKGGHD-UHFFFAOYSA-N 0 0 241.294 1.781 10 0 BDAERN O=C(Cn1cncn1)c1ccccc1F ZINC000034415343 182072945 /nfs/dbraw/zinc/07/29/45/182072945.db2.gz DNGMSSQUHFMMIR-UHFFFAOYSA-N 0 0 205.192 1.300 10 0 BDAERN O=C(N1CCC[C@H]1CF)C1(O)CCSCC1 ZINC000336535754 182081514 /nfs/dbraw/zinc/08/15/14/182081514.db2.gz VQNWKXAFKTYOSJ-VIFPVBQESA-N 0 0 247.335 1.205 10 0 BDAERN C[C@H](NC(=O)[C@@H]1C[C@@H]1C1CC1)[C@H]1CCCO1 ZINC000176679017 205591128 /nfs/dbraw/zinc/59/11/28/205591128.db2.gz POLSMQGQGCMGAG-JTLRNRKASA-N 0 0 223.316 1.716 10 0 BDAERN CC[NH2+][C@]1(C(=O)[O-])CCOC(C)(C)C1 ZINC000069543041 373449168 /nfs/dbraw/zinc/44/91/68/373449168.db2.gz VNHVMWXXIJRCAK-SNVBAGLBSA-N 0 0 201.266 1.008 10 0 BDAERN COC(=O)[C@H](N)Cc1ccc(C)c(F)c1 ZINC000069554663 373458124 /nfs/dbraw/zinc/45/81/24/373458124.db2.gz DTNCPWOUILPGIS-SNVBAGLBSA-N 0 0 211.236 1.177 10 0 BDAERN O=C(NCC1CCC1)N[C@@H]1CCCn2ncnc21 ZINC000177344298 182143507 /nfs/dbraw/zinc/14/35/07/182143507.db2.gz OSDQCEJQEBCONK-SNVBAGLBSA-N 0 0 249.318 1.212 10 0 BDAERN Nc1nn(C[C@H]2CCCO2)cc1Cl ZINC000069759635 373718595 /nfs/dbraw/zinc/71/85/95/373718595.db2.gz SMUFCNMYBGJFCQ-ZCFIWIBFSA-N 0 0 201.657 1.298 10 0 BDAERN COC(=O)c1csc(-c2ccncn2)n1 ZINC000142678849 373822048 /nfs/dbraw/zinc/82/20/48/373822048.db2.gz IMHIDNBIZSXDCU-UHFFFAOYSA-N 0 0 221.241 1.387 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)CC1CCCC1 ZINC000633867220 373825182 /nfs/dbraw/zinc/82/51/82/373825182.db2.gz HYEHMICMJWKAFH-ZYHUDNBSSA-N 0 0 225.332 1.939 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)Cc1cccs1 ZINC000633867991 373825669 /nfs/dbraw/zinc/82/56/69/373825669.db2.gz QCINPXNCXVLZTG-NXEZZACHSA-N 0 0 239.340 1.662 10 0 BDAERN CO[C@@H](C(=O)N1CC[C@@H](O)C[C@H]1C)C1CCC1 ZINC000633873517 373831389 /nfs/dbraw/zinc/83/13/89/373831389.db2.gz ZXELWQNCILTQRN-YUSALJHKSA-N 0 0 241.331 1.173 10 0 BDAERN OCc1ccnc(-n2cc(Cl)cn2)c1 ZINC000040879759 373853461 /nfs/dbraw/zinc/85/34/61/373853461.db2.gz MSFDMVBVBXWEAN-UHFFFAOYSA-N 0 0 209.636 1.413 10 0 BDAERN CC[S@](=O)Cc1cc(F)ccc1N ZINC000040965304 373971984 /nfs/dbraw/zinc/97/19/84/373971984.db2.gz FAAJJWWEYDCMTO-CYBMUJFWSA-N 0 0 201.266 1.677 10 0 BDAERN 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/nfs/dbraw/zinc/13/32/22/384133222.db2.gz BXMXGMBOOXRTOG-UHFFFAOYSA-N 0 0 244.298 1.263 10 0 BDAERN Cc1ccc(C(=O)NN2CCN(C)CC2)cc1C ZINC000006278091 384147751 /nfs/dbraw/zinc/14/77/51/384147751.db2.gz MFDDLAFDXLLGOR-UHFFFAOYSA-N 0 0 247.342 1.196 10 0 BDAERN Ic1noc(C2CC2)n1 ZINC000156608505 384148392 /nfs/dbraw/zinc/14/83/92/384148392.db2.gz DLXKBWGONYZRDO-UHFFFAOYSA-N 0 0 236.012 1.552 10 0 BDAERN CC(C)(C)Oc1cc(Cl)nc(N)n1 ZINC000040448480 384153410 /nfs/dbraw/zinc/15/34/10/384153410.db2.gz ZVSQUMMTCDJNSF-UHFFFAOYSA-N 0 0 201.657 1.890 10 0 BDAERN NN=c1nc(N)c2c3c(sc2[nH]1)CCCC3 ZINC000072417447 384141308 /nfs/dbraw/zinc/14/13/08/384141308.db2.gz KZJWMAHLVAUQAV-UHFFFAOYSA-N 0 0 235.316 1.438 10 0 BDAERN Nc1nc2cc[nH]c2c(=O)n1Cc1ccccc1 ZINC000116917052 384160541 /nfs/dbraw/zinc/16/05/41/384160541.db2.gz KHDYTLYGUGINBP-UHFFFAOYSA-N 0 0 240.266 1.355 10 0 BDAERN Cc1cnn(CCNC(=O)C2CCCC2)c1 ZINC000117815702 384181356 /nfs/dbraw/zinc/18/13/56/384181356.db2.gz LCPIGVUOQCCEOZ-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/27/28/60/384272860.db2.gz KMOPSQNBXUDKQB-NSHDSACASA-N 0 0 215.256 1.557 10 0 BDAERN CC(C)[C@@H]1O[C@@H](C(F)(F)F)CNC1=O ZINC000074942664 384314738 /nfs/dbraw/zinc/31/47/38/384314738.db2.gz FFWIVPFOSXLRSQ-RITPCOANSA-N 0 0 211.183 1.088 10 0 BDAERN Brc1nnc(C[C@@H]2CCCO2)o1 ZINC000157822660 384315478 /nfs/dbraw/zinc/31/54/78/384315478.db2.gz AXMHUYXMXIQSFE-YFKPBYRVSA-N 0 0 233.065 1.554 10 0 BDAERN Cn1nc2c(c1N)CN(Cc1ccccc1)C2 ZINC000095075674 384350861 /nfs/dbraw/zinc/35/08/61/384350861.db2.gz KMEBQPAPGMFUDY-UHFFFAOYSA-N 0 0 228.299 1.518 10 0 BDAERN COc1ccc(CCNC(=O)N[C@@H]2C[C@@H]2C)cc1 ZINC000075982394 384352150 /nfs/dbraw/zinc/35/21/50/384352150.db2.gz NXZGIWCSFCZJKG-GXFFZTMASA-N 0 0 248.326 1.945 10 0 BDAERN Cc1ccc(C(N)=O)cc1NC(=O)N[C@H]1C[C@@H]1C ZINC000076036956 384353596 /nfs/dbraw/zinc/35/35/96/384353596.db2.gz DOUTVEHFKYFBON-WPRPVWTQSA-N 0 0 247.298 1.624 10 0 BDAERN O=C(CN1CCC[C@H](CO)C1)c1nccs1 ZINC000095078583 384355201 /nfs/dbraw/zinc/35/52/01/384355201.db2.gz 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CCc1ccc2[nH]c3c(nc[nH]c3=O)c2c1 ZINC000045806251 384409676 /nfs/dbraw/zinc/40/96/76/384409676.db2.gz VSXQGENJDSNTPE-UHFFFAOYSA-N 0 0 213.240 1.967 10 0 BDAERN O=Cc1[nH]nc2cc(O)cc(Br)c12 ZINC000014984121 384412716 /nfs/dbraw/zinc/41/27/16/384412716.db2.gz JOUKXUMGUFLSEM-UHFFFAOYSA-N 0 0 241.044 1.844 10 0 BDAERN BrC1=CN2N=NN[C@H]2C=C1 ZINC000095935926 384415488 /nfs/dbraw/zinc/41/54/88/384415488.db2.gz SXVPDPAGBPQRPS-RXMQYKEDSA-N 0 0 201.027 1.306 10 0 BDAERN COC(=O)c1cccc2sc(=O)[nH]c21 ZINC000045236106 384383992 /nfs/dbraw/zinc/38/39/92/384383992.db2.gz PHZOUQBWNIIGFC-UHFFFAOYSA-N 0 0 209.226 1.376 10 0 BDAERN CC(C)N1CC[C@@H](N2C[C@@H](C)O[C@H](C)C2)C1=O ZINC000175028565 384390352 /nfs/dbraw/zinc/39/03/52/384390352.db2.gz VGRSTSSLQPMFRI-IJLUTSLNSA-N 0 0 240.347 1.105 10 0 BDAERN CN(C)c1cc(Br)ncn1 ZINC000095709443 384390381 /nfs/dbraw/zinc/39/03/81/384390381.db2.gz UKPGIRUNMNOEEW-UHFFFAOYSA-N 0 0 202.055 1.305 10 0 BDAERN O=C(c1ccc[nH]1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000121633093 384430701 /nfs/dbraw/zinc/43/07/01/384430701.db2.gz SRNMKUKQWUHPCE-NWDGAFQWSA-N 0 0 234.299 1.798 10 0 BDAERN Cc1ccc(C(=O)CN2C(=O)CNC2=O)cc1C ZINC000047821353 384467271 /nfs/dbraw/zinc/46/72/71/384467271.db2.gz FICYGMVMJMQYAF-UHFFFAOYSA-N 0 0 246.266 1.038 10 0 BDAERN CC(C)N1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000047873660 384468640 /nfs/dbraw/zinc/46/86/40/384468640.db2.gz NNUKKGAXRLMSRB-CYBMUJFWSA-N 0 0 232.283 1.862 10 0 BDAERN CCC1(CNC(=O)[C@H](C)COC)CCC1 ZINC000175674668 384474535 /nfs/dbraw/zinc/47/45/35/384474535.db2.gz CPBOHUAFZVXQQK-SNVBAGLBSA-N 0 0 213.321 1.965 10 0 BDAERN COC(=O)[C@@H]1CC[C@H](c2cccc(OC)c2)CN1 ZINC000079026566 384479080 /nfs/dbraw/zinc/47/90/80/384479080.db2.gz VWYKWWKYZJLFQU-AAEUAGOBSA-N 0 0 249.310 1.704 10 0 BDAERN COC(=O)[C@@H]1C[C@@H](c2cccc(O)c2)CCN1 ZINC000079026338 384480340 /nfs/dbraw/zinc/48/03/40/384480340.db2.gz GPPBYZOYSQEYOQ-JQWIXIFHSA-N 0 0 235.283 1.401 10 0 BDAERN CS[C@@H](C)CC(=O)NCCn1cc(C)cn1 ZINC000122148084 384458638 /nfs/dbraw/zinc/45/86/38/384458638.db2.gz SCOPQWUGIZZEPV-JTQLQIEISA-N 0 0 241.360 1.449 10 0 BDAERN C[C@H]1C[C@@H](C(=O)NC2CCCCC2)CC(=O)N1 ZINC000408163104 134416937 /nfs/dbraw/zinc/41/69/37/134416937.db2.gz BBMABLUDIRIGLC-VHSXEESVSA-N 0 0 238.331 1.350 10 0 BDAERN C[C@H]1CC[C@H](C(=O)N(C)CCc2ccncc2)O1 ZINC000150999099 384531561 /nfs/dbraw/zinc/53/15/61/384531561.db2.gz LQMXHQIBIKKBPZ-WCQYABFASA-N 0 0 248.326 1.650 10 0 BDAERN CCc1csc([C@@H]2CN(C)CCO2)n1 ZINC000157024235 384533303 /nfs/dbraw/zinc/53/33/03/384533303.db2.gz JHCDZUQDQGRDKF-VIFPVBQESA-N 0 0 212.318 1.709 10 0 BDAERN O=C([O-])[C@H]1C[C@H](Cc2cccs2)C[NH2+]1 ZINC000164148167 384538768 /nfs/dbraw/zinc/53/87/68/384538768.db2.gz AAMQQBXBFQNULK-IONNQARKSA-N 0 0 211.286 1.353 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccnc(F)c1F ZINC000097866877 384571104 /nfs/dbraw/zinc/57/11/04/384571104.db2.gz WLWCDVSNYHYMEJ-XPUUQOCRSA-N 0 0 242.225 1.267 10 0 BDAERN CCCC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000171352202 384574018 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/nfs/dbraw/zinc/72/40/22/384724022.db2.gz ZKFFEYYQNWSXMA-HVDIXOADSA-N 0 0 223.316 1.882 10 0 BDAERN CCN(CC)C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000108645814 384728255 /nfs/dbraw/zinc/72/82/55/384728255.db2.gz FURGAIVBHVPCHS-NSHDSACASA-N 0 0 241.335 1.049 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccsc1 ZINC000125250778 384708162 /nfs/dbraw/zinc/70/81/62/384708162.db2.gz QGPHSBOCKNCAOU-SVRRBLITSA-N 0 0 224.285 1.211 10 0 BDAERN C[C@H](O)/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C ZINC000015062581 384719598 /nfs/dbraw/zinc/71/95/98/384719598.db2.gz IHDJYDVWNNFPHR-IKVRBHFSSA-N 0 0 226.316 1.680 10 0 endogenous,in-man BDAERN O=C(/C=C1\NC(=O)CS1)NCc1ccccc1 ZINC000103592891 384778895 /nfs/dbraw/zinc/77/88/95/384778895.db2.gz SQZBGRBHSKCDLC-WUXMJOGZSA-N 0 0 248.307 1.007 10 0 BDAERN Cc1c(CN[C@@H](C)C(F)(F)F)cnn1C ZINC000277151833 384739188 /nfs/dbraw/zinc/73/91/88/384739188.db2.gz QFGBXRVOFPDTMF-ZETCQYMHSA-N 0 0 221.226 1.769 10 0 BDAERN CC1CC(C(=O)NC[C@](C)(O)C(F)(F)F)C1 ZINC000536368593 384742274 /nfs/dbraw/zinc/74/22/74/384742274.db2.gz DRYODJCDVGXQTO-IEIXJENWSA-N 0 0 239.237 1.462 10 0 BDAERN CCC[C@@H](O)CNc1nc(C)nc(C)c1F ZINC000309996748 384765669 /nfs/dbraw/zinc/76/56/69/384765669.db2.gz CHCWULPGDFZYCN-SECBINFHSA-N 0 0 227.283 1.805 10 0 BDAERN COC[C@@H](C)C(=O)N(C)c1nc(C)cs1 ZINC000103381476 384767646 /nfs/dbraw/zinc/76/76/46/384767646.db2.gz XLEOVBGHQINACL-SSDOTTSWSA-N 0 0 228.317 1.697 10 0 BDAERN COC[C@@H](C)C(=O)Nc1ncccc1C ZINC000103430801 384770548 /nfs/dbraw/zinc/77/05/48/384770548.db2.gz QTWBXKWGAOCOAG-SECBINFHSA-N 0 0 208.261 1.611 10 0 BDAERN Cn1nc(C(C)(C)C)c2cc(N)cnc21 ZINC000082380167 384825556 /nfs/dbraw/zinc/82/55/56/384825556.db2.gz HHRNMPUGYZSGNH-UHFFFAOYSA-N 0 0 204.277 1.848 10 0 BDAERN Cc1cc(C(=O)N2C[C@@H](C)C[C@H](O)C2)co1 ZINC000335122665 384826532 /nfs/dbraw/zinc/82/65/32/384826532.db2.gz RIZNJMSVUIAVMS-KWQFWETISA-N 0 0 223.272 1.431 10 0 BDAERN O=C(c1cscn1)N1CCC[C@@]12CCOC2 ZINC000309258044 384828856 /nfs/dbraw/zinc/82/88/56/384828856.db2.gz 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384902298 /nfs/dbraw/zinc/90/22/98/384902298.db2.gz DOIOVDKIGVJVBB-UHFFFAOYSA-N 0 0 227.235 1.983 10 0 BDAERN CCOC(=O)c1cc(N)c(O)c(CC)c1 ZINC000575724190 384906329 /nfs/dbraw/zinc/90/63/29/384906329.db2.gz YNURKPRTSMWMQD-UHFFFAOYSA-N 0 0 209.245 1.714 10 0 BDAERN CCOC(=O)Cc1c(N)cc(F)cc1O ZINC000575724448 384908206 /nfs/dbraw/zinc/90/82/06/384908206.db2.gz HTJMPFHUPCROHG-UHFFFAOYSA-N 0 0 213.208 1.219 10 0 BDAERN CCOC(=O)Cc1ccc(O)c(OC)c1N ZINC000575724719 384912372 /nfs/dbraw/zinc/91/23/72/384912372.db2.gz QVEUSHXBVZLHBD-UHFFFAOYSA-N 0 0 225.244 1.089 10 0 BDAERN CC(=O)c1cc2c3c(c1)CCC(=O)N3CC2 ZINC000095835812 384913563 /nfs/dbraw/zinc/91/35/63/384913563.db2.gz YJSLAUUGXAIUBM-UHFFFAOYSA-N 0 0 215.252 1.725 10 0 BDAERN Cn1c(Cl)ccc(Br)c1=O ZINC000095932306 384913813 /nfs/dbraw/zinc/91/38/13/384913813.db2.gz OCLAGCKEZUTYND-UHFFFAOYSA-N 0 0 222.469 1.801 10 0 BDAERN Cc1c(O)cc(N)cc1I ZINC000575729190 384916886 /nfs/dbraw/zinc/91/68/86/384916886.db2.gz WQDGMJNBDQIJQA-UHFFFAOYSA-N 0 0 249.051 1.887 10 0 BDAERN CCO[N-]C(=O)[C@H](Cc1ccccc1)[NH+](C)C ZINC000106455591 384917810 /nfs/dbraw/zinc/91/78/10/384917810.db2.gz GMCWCTJITKKNQM-LBPRGKRZSA-N 0 0 236.315 1.227 10 0 BDAERN COc1cc(N)cc(O)c1OC(F)(F)F ZINC000575727947 384918789 /nfs/dbraw/zinc/91/87/89/384918789.db2.gz LZFQFIOGLPLXHL-UHFFFAOYSA-N 0 0 223.150 1.882 10 0 BDAERN CO[C@@H]1CCC[C@H](Nc2cnccn2)C1 ZINC000301796937 384919946 /nfs/dbraw/zinc/91/99/46/384919946.db2.gz UNGHAAKWIUXBHN-VHSXEESVSA-N 0 0 207.277 1.846 10 0 BDAERN O=C1N=Cc2c1cc(O)cc2Br ZINC000085345516 384938441 /nfs/dbraw/zinc/93/84/41/384938441.db2.gz NDENLYPWSXOAII-UHFFFAOYSA-N 0 0 226.029 1.727 10 0 BDAERN CC[C@H]1COCCN1Cc1nnc(C)n1CC ZINC000172013513 384941619 /nfs/dbraw/zinc/94/16/19/384941619.db2.gz DWTVLJORGPELEO-NSHDSACASA-N 0 0 238.335 1.217 10 0 BDAERN CC[C@@H](CCO)CNc1cc(C)c(C)nn1 ZINC000302356594 384987758 /nfs/dbraw/zinc/98/77/58/384987758.db2.gz ZDMZVSHWVDIXIJ-NSHDSACASA-N 0 0 223.320 1.914 10 0 BDAERN Cc1cn2c(n1)CC[C@H](Nc1ncns1)C2 ZINC000302679596 385005274 /nfs/dbraw/zinc/00/52/74/385005274.db2.gz RKYYINQEOFQHNQ-QMMMGPOBSA-N 0 0 235.316 1.470 10 0 BDAERN COC(=O)CCCNc1cc(C(C)C)ncn1 ZINC000259554096 384964287 /nfs/dbraw/zinc/96/42/87/384964287.db2.gz UQRBDEBSXCVJKK-UHFFFAOYSA-N 0 0 237.303 1.965 10 0 BDAERN CC1(C)[C@H](NC(=O)c2cc[nH]c2)[C@H]2CCO[C@H]21 ZINC000247314859 385050356 /nfs/dbraw/zinc/05/03/56/385050356.db2.gz WIMVUVDEHKQIPR-GMTAPVOTSA-N 0 0 234.299 1.558 10 0 BDAERN COC(=O)C[C@@](C)([NH3+])c1ccc(OC)cc1 ZINC000086851387 385051213 /nfs/dbraw/zinc/05/12/13/385051213.db2.gz YDSOJZZLUWOPLR-GFCCVEGCSA-N 0 0 223.272 1.432 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]CC[C@@H]1c1ccccc1 ZINC000059860569 385057621 /nfs/dbraw/zinc/05/76/21/385057621.db2.gz WZJHHUNNKMJOBR-MNOVXSKESA-N 0 0 205.257 1.464 10 0 BDAERN COC(C)(C)C[C@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000157042122 385058194 /nfs/dbraw/zinc/05/81/94/385058194.db2.gz NMWYMXQOADEGSE-HBNTYKKESA-N 0 0 243.347 1.874 10 0 BDAERN CCCCCc1nc(-c2ccc[nH]c2=O)n[nH]1 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/nfs/dbraw/zinc/68/42/72/388684272.db2.gz QVVRJHLMFGOKRK-UHFFFAOYSA-N 0 0 202.213 1.349 10 0 BDAERN C[C@H](NC(=O)[C@H]1CCCCO1)[C@@H]1CCCO1 ZINC000246273736 388627639 /nfs/dbraw/zinc/62/76/39/388627639.db2.gz ZAUMXOKVMJDVJU-GARJFASQSA-N 0 0 227.304 1.239 10 0 BDAERN Cc1cncc(CNC(=O)[C@@H]2CCCO[C@H]2C)c1 ZINC000189836074 388643683 /nfs/dbraw/zinc/64/36/83/388643683.db2.gz JWMQNQAJWUUZAZ-WCQYABFASA-N 0 0 248.326 1.821 10 0 BDAERN Cc1cc(C(=O)N[C@H]2C[C@H]2C)ccc1O ZINC000226995805 388735950 /nfs/dbraw/zinc/73/59/50/388735950.db2.gz RRQSSOVZKPOXMA-XCBNKYQSSA-N 0 0 205.257 1.839 10 0 BDAERN O=C1CO[C@H](c2cnn(Cc3ccccc3)c2)C1 ZINC000575453563 388751700 /nfs/dbraw/zinc/75/17/00/388751700.db2.gz GDQAFCHDMTVRLN-AWEZNQCLSA-N 0 0 242.278 1.962 10 0 BDAERN C[C@H](c1cnccn1)N1CCS[C@@H](C)C1 ZINC000248635589 388687408 /nfs/dbraw/zinc/68/74/08/388687408.db2.gz VDCNBQANNVFCMN-VHSXEESVSA-N 0 0 223.345 1.975 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)N2CCS[C@H](C)CC2)O1 ZINC000248683369 388689175 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/nfs/dbraw/zinc/71/76/56/388717656.db2.gz OTRAJBYWKMWRGT-BJDJZHNGSA-N 0 0 225.332 1.914 10 0 BDAERN C[C@@H](O)C[C@@H]1CCCN1C(=O)[C@@H]1OCC[C@@H]1C ZINC000226721234 388727721 /nfs/dbraw/zinc/72/77/21/388727721.db2.gz POOHXAWEIJQSIW-WHOHXGKFSA-N 0 0 241.331 1.173 10 0 BDAERN C[C@H]1CC[C@H](C(=O)NCc2ccc(O)cc2)O1 ZINC000127826549 388732193 /nfs/dbraw/zinc/73/21/93/388732193.db2.gz JEHXXYRGLBRCFL-JOYOIKCWSA-N 0 0 235.283 1.576 10 0 BDAERN CCN(CC(=O)OC)C(=O)[C@@H]1CCC[C@@H]1C ZINC000230057640 388811083 /nfs/dbraw/zinc/81/10/83/388811083.db2.gz DCLQEAWXKLHUQE-VHSXEESVSA-N 0 0 227.304 1.444 10 0 BDAERN CC1CC(C(=O)NC(C)(C)C(C)(C)O)C1 ZINC000539714131 388772448 /nfs/dbraw/zinc/77/24/48/388772448.db2.gz LEWFXNFOVWULSR-UHFFFAOYSA-N 0 0 213.321 1.698 10 0 BDAERN O=C(NCC1CC(O)C1)c1cc(F)ccc1O ZINC000128712704 388786637 /nfs/dbraw/zinc/78/66/37/388786637.db2.gz DPRPDPHCXGRLMQ-UHFFFAOYSA-N 0 0 239.246 1.032 10 0 BDAERN CCN(CCCO)C(=O)[C@H]1CCC[C@@H]1C ZINC000230175672 388818975 /nfs/dbraw/zinc/81/89/75/388818975.db2.gz BANCGFRCAPGVON-QWRGUYRKSA-N 0 0 213.321 1.654 10 0 BDAERN C[C@H]1CCC[C@H]1C(=O)NCc1c[nH]cn1 ZINC000230173515 388819820 /nfs/dbraw/zinc/81/98/20/388819820.db2.gz YGOYCCKOXMTEJQ-WCBMZHEXSA-N 0 0 207.277 1.462 10 0 BDAERN O[C@H](c1ccsc1)[C@@H]1C[NH2+]CCS1 ZINC000575465278 388834845 /nfs/dbraw/zinc/83/48/45/388834845.db2.gz GHSFROWBBVPUJF-DTWKUNHWSA-N 0 0 215.343 1.487 10 0 BDAERN Cn1ncc(Cl)c1-c1nc(Cl)no1 ZINC000575468501 388840170 /nfs/dbraw/zinc/84/01/70/388840170.db2.gz GDFQKPFNKWYFBO-UHFFFAOYSA-N 0 0 219.031 1.777 10 0 BDAERN Cn1ccc(Cc2nnc(Cl)s2)n1 ZINC000575468459 388840489 /nfs/dbraw/zinc/84/04/89/388840489.db2.gz OIRQZCUSEWBVNG-UHFFFAOYSA-N 0 0 214.681 1.516 10 0 BDAERN C[C@@H]1COC[C@H]1Nc1nsnc1Cl ZINC000575483479 388867104 /nfs/dbraw/zinc/86/71/04/388867104.db2.gz GBBLICDCKJNBSE-RFZPGFLSSA-N 0 0 219.697 1.638 10 0 BDAERN CN[C@H](C)c1nn(C)cc1Br ZINC000575484442 388867618 /nfs/dbraw/zinc/86/76/18/388867618.db2.gz VHWNRGYGFFMIOR-RXMQYKEDSA-N 0 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0 BDAERN CC[NH2+][C@@H]1c2ccccc2OC[C@@H]1N(C)C ZINC000043816122 170155361 /nfs/dbraw/zinc/15/53/61/170155361.db2.gz IKLNOOKPBYZMQZ-WCQYABFASA-N 0 0 220.316 1.660 10 0 BDAERN CC[NH2+][C@@](C)(C(=O)[O-])c1cccc(O)c1 ZINC000037181552 170155507 /nfs/dbraw/zinc/15/55/07/170155507.db2.gz AHOFUXGJESHFEE-LLVKDONJSA-N 0 0 209.245 1.302 10 0 BDAERN CCN[C@H](c1cccnc1)c1ncccn1 ZINC000037762115 170165221 /nfs/dbraw/zinc/16/52/21/170165221.db2.gz TWSQLLRIZMUEIF-LLVKDONJSA-N 0 0 214.272 1.571 10 0 BDAERN CCN[C@]1(C(=O)OC)CCc2ccccc2C1 ZINC000037515812 170170719 /nfs/dbraw/zinc/17/07/19/170170719.db2.gz YRAIPKKBACRXNM-CQSZACIVSA-N 0 0 233.311 1.697 10 0 BDAERN CCNc1cc(C(=O)N[C@H]2C[C@@H]2C)ccn1 ZINC000052303005 170171520 /nfs/dbraw/zinc/17/15/20/170171520.db2.gz KCGDWWAMHUGSDO-WPRPVWTQSA-N 0 0 219.288 1.652 10 0 BDAERN CCNc1cc(C(=O)N[C@@H]2C[C@@H]2C)ccn1 ZINC000052303003 170171568 /nfs/dbraw/zinc/17/15/68/170171568.db2.gz KCGDWWAMHUGSDO-WCBMZHEXSA-N 0 0 219.288 1.652 10 0 BDAERN CCNc1cc(CN2C(=O)C[C@@H](C)C2=O)ccn1 ZINC000052733798 170171805 /nfs/dbraw/zinc/17/18/05/170171805.db2.gz BYLBPQLNLYFESE-SECBINFHSA-N 0 0 247.298 1.408 10 0 BDAERN CCNc1nc(C(N)=O)cc2ccccc21 ZINC000050744535 170176202 /nfs/dbraw/zinc/17/62/02/170176202.db2.gz ULJYVBMKOMJZON-UHFFFAOYSA-N 0 0 215.256 1.766 10 0 BDAERN CCNc1nc(N2CCCC2)nc2c1CCC2 ZINC000050847933 170177354 /nfs/dbraw/zinc/17/73/54/170177354.db2.gz VSVPWVIYPOKWTD-UHFFFAOYSA-N 0 0 232.331 1.997 10 0 BDAERN CCNc1ncnc(Nc2cc(C)ccn2)c1N ZINC000040701225 170178119 /nfs/dbraw/zinc/17/81/19/170178119.db2.gz YAYHHSUSIYIOEU-UHFFFAOYSA-N 0 0 244.302 1.938 10 0 BDAERN CCOC(=O)C=C(N)Nc1ccc(C)cc1 ZINC000100470296 170182269 /nfs/dbraw/zinc/18/22/69/170182269.db2.gz MTMDYFSRWGTFOF-FLIBITNWSA-N 0 0 220.272 1.770 10 0 BDAERN CCOC(=O)C(N)=Cc1cn2ccccc2n1 ZINC000212614563 170182280 /nfs/dbraw/zinc/18/22/80/170182280.db2.gz NQBCXPZUIZSQMR-JXMROGBWSA-N 0 0 231.255 1.197 10 0 BDAERN CCOC(=O)C(=O)c1ccc2c(c1)C[C@H](C)O2 ZINC000042898817 170184588 /nfs/dbraw/zinc/18/45/88/170184588.db2.gz MAMJQPOPTWQUDK-QMMMGPOBSA-N 0 0 234.251 1.756 10 0 BDAERN CCOC(=O)C(C)(C)C(=O)Cc1ccncc1 ZINC000053136649 170185542 /nfs/dbraw/zinc/18/55/42/170185542.db2.gz ORYNOLWGRVMJCB-UHFFFAOYSA-N 0 0 235.283 1.783 10 0 BDAERN CCOC(=O)C(F)(F)[C@@H](O)c1ccc(C)o1 ZINC000040539731 170188044 /nfs/dbraw/zinc/18/80/44/170188044.db2.gz HWELRBJKPWQCIT-QMMMGPOBSA-N 0 0 234.198 1.820 10 0 BDAERN CCOC(=O)C(F)(F)[C@@H](O)c1ccco1 ZINC000034544231 170188504 /nfs/dbraw/zinc/18/85/04/170188504.db2.gz RMNPGOWDCDQUSG-ZETCQYMHSA-N 0 0 220.171 1.511 10 0 BDAERN CCOC(=O)C(F)(F)c1cccnc1 ZINC000052232585 170188652 /nfs/dbraw/zinc/18/86/52/170188652.db2.gz AWLSGVYFEADZHF-UHFFFAOYSA-N 0 0 201.172 1.737 10 0 BDAERN CCOC(=O)C1=C(C)OC[C@]1(O)C(F)(F)F ZINC000095627305 170191270 /nfs/dbraw/zinc/19/12/70/170191270.db2.gz VVXBDKDIHZPKTC-MRVPVSSYSA-N 0 0 240.177 1.147 10 0 BDAERN CCOC(=O)CN1CCC[C@@H]1c1ccco1 ZINC000116404587 170219206 /nfs/dbraw/zinc/21/92/06/170219206.db2.gz KETXDMFEHWMRHI-SNVBAGLBSA-N 0 0 223.272 1.980 10 0 BDAERN CCOC(=O)CNCc1ccc(O)c(OC)c1 ZINC000037563477 170225281 /nfs/dbraw/zinc/22/52/81/170225281.db2.gz PVOHTBIOHAKNBP-UHFFFAOYSA-N 0 0 239.271 1.054 10 0 BDAERN CCOC(=O)COc1ccc(NC)cc1C ZINC000039110555 170229119 /nfs/dbraw/zinc/22/91/19/170229119.db2.gz BYPOUNIPMHANMU-UHFFFAOYSA-N 0 0 223.272 1.979 10 0 BDAERN CCOC(=O)C[C@@H](O)c1ccc(O)cc1 ZINC000052248697 170231889 /nfs/dbraw/zinc/23/18/89/170231889.db2.gz VFECLPAQJPJOEU-SNVBAGLBSA-N 0 0 210.229 1.379 10 0 BDAERN CCOC(=O)C[C@@H]1OC(=O)c2ccccc21 ZINC000001692833 170232661 /nfs/dbraw/zinc/23/26/61/170232661.db2.gz BAJHDQGDIOXFJC-JTQLQIEISA-N 0 0 220.224 1.851 10 0 BDAERN CCOC(=O)C[C@H]1CCc2cc(N)cnc21 ZINC000066346039 170234435 /nfs/dbraw/zinc/23/44/35/170234435.db2.gz IEMGWBMVQLVHEY-SECBINFHSA-N 0 0 220.272 1.647 10 0 BDAERN CCOC(=O)Cc1cncc(Cl)c1F ZINC000095768555 170235849 /nfs/dbraw/zinc/23/58/49/170235849.db2.gz HTQFPRALJGNCRF-UHFFFAOYSA-N 0 0 217.627 1.980 10 0 BDAERN CCOC(=O)N1CCC(C)(NC(=O)CC)CC1 ZINC000071973321 170239259 /nfs/dbraw/zinc/23/92/59/170239259.db2.gz RKVGGKUBRSVXEM-UHFFFAOYSA-N 0 0 242.319 1.524 10 0 BDAERN CCOC(=O)NC[C@H](c1ccco1)N(C)C ZINC000036078777 170242776 /nfs/dbraw/zinc/24/27/76/170242776.db2.gz FAKJDZGWBOWBNZ-SECBINFHSA-N 0 0 226.276 1.628 10 0 BDAERN CCOC(=O)[C@@H](C)N(C)C[C@H]1CCC(C)(C)O1 ZINC000360029507 170247834 /nfs/dbraw/zinc/24/78/34/170247834.db2.gz OQMVSBLBTXSPCW-GHMZBOCLSA-N 0 0 243.347 1.827 10 0 BDAERN CCOC(=O)[C@@H](C)Nc1nc(C)cnc1C ZINC000050087224 170248363 /nfs/dbraw/zinc/24/83/63/170248363.db2.gz SCBKPWXAHBFWQX-SECBINFHSA-N 0 0 223.276 1.457 10 0 BDAERN CCOC(=O)[C@@H](CCn1ccnc1)NC(C)C ZINC000062534955 170251462 /nfs/dbraw/zinc/25/14/62/170251462.db2.gz VZDRRWCTFUCPPJ-LLVKDONJSA-N 0 0 239.319 1.203 10 0 BDAERN CCOC(=O)[C@@H](O)Cc1cccc(F)c1F ZINC000076164812 170255519 /nfs/dbraw/zinc/25/55/19/170255519.db2.gz LEHFKRVRLVNPIE-VIFPVBQESA-N 0 0 230.210 1.431 10 0 BDAERN CCOC(=O)[C@@](N)(CC)c1ccccc1 ZINC000037459898 170262524 /nfs/dbraw/zinc/26/25/24/170262524.db2.gz JLEZVTIYNCKTNH-GFCCVEGCSA-N 0 0 207.273 1.814 10 0 in-vitro BDAERN CCOC(=O)[C@@]1(N)CCOc2ccccc21 ZINC000037459836 170263089 /nfs/dbraw/zinc/26/30/89/170263089.db2.gz VUWYCWMKYYXJKN-GFCCVEGCSA-N 0 0 221.256 1.186 10 0 BDAERN CCOC(=O)[C@H](C)NCc1ccnc(OC)c1 ZINC000062070098 170268725 /nfs/dbraw/zinc/26/87/25/170268725.db2.gz VNPCRNWORYAOND-VIFPVBQESA-N 0 0 238.287 1.131 10 0 BDAERN CCOC(=O)[C@H](CCn1ccnc1)NC(C)C ZINC000062534958 170273424 /nfs/dbraw/zinc/27/34/24/170273424.db2.gz VZDRRWCTFUCPPJ-NSHDSACASA-N 0 0 239.319 1.203 10 0 BDAERN CCOC(=O)[C@H](N)CCOC(C)(C)C ZINC000062542975 170274202 /nfs/dbraw/zinc/27/42/02/170274202.db2.gz DEOFTTGTTLMCOY-MRVPVSSYSA-N 0 0 203.282 1.082 10 0 BDAERN CCOC(=O)[C@H](N)Cc1cc(Cl)ccc1F ZINC000096835675 170274588 /nfs/dbraw/zinc/27/45/88/170274588.db2.gz RRXHACULJYMYAH-SNVBAGLBSA-N 0 0 245.681 1.912 10 0 BDAERN CCOC(=O)[C@H](N)c1cc(Cl)c(Cl)cn1 ZINC000095761797 170276259 /nfs/dbraw/zinc/27/62/59/170276259.db2.gz UNCKCBGGMAQFLU-MRVPVSSYSA-N 0 0 249.097 1.951 10 0 BDAERN CCOC(=O)[C@H](N)c1ccc(OCC)cc1 ZINC000037459962 170276814 /nfs/dbraw/zinc/27/68/14/170276814.db2.gz ZQPUPTSRXNKNOX-LLVKDONJSA-N 0 0 223.272 1.648 10 0 BDAERN CCOC(=O)[C@H](O)Cc1cc(C)ccc1C ZINC000076165507 170277551 /nfs/dbraw/zinc/27/75/51/170277551.db2.gz BGYGOPPGMNVVLB-GFCCVEGCSA-N 0 0 222.284 1.770 10 0 BDAERN CCOC(=O)[C@H](O)Cc1cccc(OC)c1F ZINC000076164821 170277869 /nfs/dbraw/zinc/27/78/69/170277869.db2.gz NRVJWANKEHWCER-SECBINFHSA-N 0 0 242.246 1.301 10 0 BDAERN CCOC(=O)[C@H](O)c1cccc(Cl)c1 ZINC000050975718 170278491 /nfs/dbraw/zinc/27/84/91/170278491.db2.gz YXRWJRDEXVLHEI-SECBINFHSA-N 0 0 214.648 1.937 10 0 BDAERN CCOC(=O)[C@H]1Cc2cccc(O)c2C1 ZINC000072191370 170283166 /nfs/dbraw/zinc/28/31/66/170283166.db2.gz IXIQXZFXVMPXLQ-VIFPVBQESA-N 0 0 206.241 1.670 10 0 BDAERN CCOC(=O)[C@](C)(Br)C(C)=O ZINC000146215093 170283178 /nfs/dbraw/zinc/28/31/78/170283178.db2.gz OZXUTTHKNBKELZ-SSDOTTSWSA-N 0 0 223.066 1.292 10 0 BDAERN CCOC(=O)[C@]1(N)CCCc2ccccc21 ZINC000033746732 170286167 /nfs/dbraw/zinc/28/61/67/170286167.db2.gz CBMMHKTVGSBBKK-ZDUSSCGKSA-N 0 0 219.284 1.740 10 0 BDAERN CCOC(=O)c1[nH]c(C)c(CCO)c1C ZINC000044380794 170286509 /nfs/dbraw/zinc/28/65/09/170286509.db2.gz GWDGFFBAKPXUOO-UHFFFAOYSA-N 0 0 211.261 1.343 10 0 BDAERN CCOC(=O)c1c(C)cc(OC)cc1O ZINC000005650682 170287877 /nfs/dbraw/zinc/28/78/77/170287877.db2.gz PJOOIAZRUIIQMU-UHFFFAOYSA-N 0 0 210.229 1.886 10 0 BDAERN CCOC(=O)c1c(COC)nc2ncccn21 ZINC000021986668 170287984 /nfs/dbraw/zinc/28/79/84/170287984.db2.gz CZRRJLRUHPGOBG-UHFFFAOYSA-N 0 0 235.243 1.052 10 0 BDAERN CCOC(=O)c1c(O)nc2c(C)cccc2c1O ZINC000013833624 170288929 /nfs/dbraw/zinc/28/89/29/170288929.db2.gz FRUIAYNZPKUZCT-UHFFFAOYSA-N 0 0 247.250 1.719 10 0 BDAERN CCOC(=O)c1c(=O)[nH]nc(Cl)c1CC ZINC000082297365 170289035 /nfs/dbraw/zinc/28/90/35/170289035.db2.gz FPUQOXDTZTZATJ-UHFFFAOYSA-N 0 0 230.651 1.575 10 0 BDAERN CCOC(=O)c1cc(-c2ccccn2)on1 ZINC000014988262 170291136 /nfs/dbraw/zinc/29/11/36/170291136.db2.gz MKGNEKMFBYWYEH-UHFFFAOYSA-N 0 0 218.212 1.913 10 0 BDAERN CCOC(=O)c1cc(N)c2ccccc2n1 ZINC000095936116 170292007 /nfs/dbraw/zinc/29/20/07/170292007.db2.gz YHNJLVCIOXNAFA-UHFFFAOYSA-N 0 0 216.240 1.994 10 0 BDAERN CCOC(=O)c1cc(Cl)c(N)cn1 ZINC000095761652 170292326 /nfs/dbraw/zinc/29/23/26/170292326.db2.gz FOAPCYAHQUBLNC-UHFFFAOYSA-N 0 0 200.625 1.494 10 0 BDAERN CCOC(=O)c1cc2c(N)[nH]nc2nc1C ZINC000082288413 170293426 /nfs/dbraw/zinc/29/34/26/170293426.db2.gz RZUOXQHWOIAWFP-UHFFFAOYSA-N 0 0 220.232 1.025 10 0 BDAERN CCOC(=O)c1cc2cc(F)ncc2[nH]1 ZINC000090470671 170293521 /nfs/dbraw/zinc/29/35/21/170293521.db2.gz JNDGSFPBEITVRR-UHFFFAOYSA-N 0 0 208.192 1.879 10 0 BDAERN CCOC(=O)c1cc2c(oc1=O)CCCC2 ZINC000098178313 170293729 /nfs/dbraw/zinc/29/37/29/170293729.db2.gz PSCJOBZZERBIBG-UHFFFAOYSA-N 0 0 222.240 1.695 10 0 BDAERN CCOC(=O)c1cc2c(nc1N)CCC2 ZINC000039086952 170294152 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/nfs/dbraw/zinc/29/56/57/173295657.db2.gz CJWRZCICXPVXCC-HTQZYQBOSA-N 0 0 242.269 1.750 10 0 BDAERN CNC(=O)[C@@H](C)Nc1cc(N)ccc1C ZINC000053735271 173295789 /nfs/dbraw/zinc/29/57/89/173295789.db2.gz RBRMVIBXCFYDAZ-MRVPVSSYSA-N 0 0 207.277 1.124 10 0 BDAERN CNC(=O)[C@@H](C)Nc1ccccc1Cl ZINC000020306545 173295801 /nfs/dbraw/zinc/29/58/01/173295801.db2.gz RXEJQHQRARHPGL-SSDOTTSWSA-N 0 0 212.680 1.886 10 0 BDAERN CNC(=O)[C@@H](C)Nc1ccc2ncccc2c1N ZINC000042561372 173295805 /nfs/dbraw/zinc/29/58/05/173295805.db2.gz ITDAKKYSHUPRDQ-MRVPVSSYSA-N 0 0 244.298 1.363 10 0 BDAERN CNC(=O)[C@@H](C)[C@H](C)n1nnc2ccccc21 ZINC000005368405 173295962 /nfs/dbraw/zinc/29/59/62/173295962.db2.gz KSPYSIHNFNVJJM-IUCAKERBSA-N 0 0 232.287 1.374 10 0 BDAERN CNC(=O)[C@@H](C)n1ccnc1-c1cccc(N)c1 ZINC000037557087 173296137 /nfs/dbraw/zinc/29/61/37/173296137.db2.gz HPDLDXJJBREAEZ-SECBINFHSA-N 0 0 244.298 1.439 10 0 BDAERN CNC(=O)[C@@H]1CCCN1c1cccc(F)c1N ZINC000042393452 173298958 /nfs/dbraw/zinc/29/89/58/173298958.db2.gz 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344607492 /nfs/dbraw/zinc/60/74/92/344607492.db2.gz YGKHDXGZQUQLPY-UHFFFAOYSA-N 0 0 223.125 1.665 10 0 BDAERN COC(=O)c1cnc(OC)c(C(F)(F)F)c1 ZINC000396119012 344608051 /nfs/dbraw/zinc/60/80/51/344608051.db2.gz JFKIVDSNQDFWRF-UHFFFAOYSA-N 0 0 235.161 1.896 10 0 BDAERN COC(=O)Cc1nccc(Cl)c1OC ZINC000221044861 344665654 /nfs/dbraw/zinc/66/56/54/344665654.db2.gz LXGJUDBRUNCZEJ-UHFFFAOYSA-N 0 0 215.636 1.459 10 0 BDAERN CCc1nc(-c2cnn(C)c2)c(N)s1 ZINC000050308169 344670806 /nfs/dbraw/zinc/67/08/06/344670806.db2.gz HXMZBTQMTGNBFA-UHFFFAOYSA-N 0 0 208.290 1.688 10 0 BDAERN CO[C@H]1CCN(c2ccc(C=O)cn2)C1 ZINC000234978173 344677475 /nfs/dbraw/zinc/67/74/75/344677475.db2.gz ALIJWFMAJZBKQW-JTQLQIEISA-N 0 0 206.245 1.119 10 0 BDAERN COC(=O)Cc1cc(F)c(C#N)c(F)c1 ZINC000396145645 344619220 /nfs/dbraw/zinc/61/92/20/344619220.db2.gz AKZPRBOFHUKKQI-UHFFFAOYSA-N 0 0 211.167 1.552 10 0 BDAERN CCOC(=O)Cc1nccc(C#N)c1F ZINC000396145575 344619285 /nfs/dbraw/zinc/61/92/85/344619285.db2.gz 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COC(=O)c1c(C#N)ccc(C)c1OC ZINC000396153835 344626161 /nfs/dbraw/zinc/62/61/61/344626161.db2.gz OULTXFVFXHFIHF-UHFFFAOYSA-N 0 0 205.213 1.662 10 0 BDAERN CCOC(=O)c1ccc(C#N)c(F)c1O ZINC000396154771 344626411 /nfs/dbraw/zinc/62/64/11/344626411.db2.gz PVZXHZLQYWDIER-UHFFFAOYSA-N 0 0 209.176 1.580 10 0 BDAERN CCc1c(C=O)ccc(C(=O)OC)c1C#N ZINC000396154474 344626440 /nfs/dbraw/zinc/62/64/40/344626440.db2.gz DXRYXKOSJGJDRD-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCOC(=O)c1cc(O)c(C#N)cc1F ZINC000396155508 344627275 /nfs/dbraw/zinc/62/72/75/344627275.db2.gz QNWYAOUKBMBDOK-UHFFFAOYSA-N 0 0 209.176 1.580 10 0 BDAERN COC(=O)c1ccc(C#N)c(F)c1[N+](=O)[O-] ZINC000396155761 344627335 /nfs/dbraw/zinc/62/73/35/344627335.db2.gz WKPCNELRKSVGST-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN COC(=O)c1cc(F)c([N+](=O)[O-])cc1C#N ZINC000396155481 344627339 /nfs/dbraw/zinc/62/73/39/344627339.db2.gz QMCCYULHFDYMRM-UHFFFAOYSA-N 0 0 224.147 1.392 10 0 BDAERN COC(=O)c1ccc(C#N)c(C)c1[N+](=O)[O-] ZINC000396156996 344628645 /nfs/dbraw/zinc/62/86/45/344628645.db2.gz JMFHYCXGWMOMCV-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN CCOC(=O)c1cc(C)c(C#N)cc1C=O ZINC000396157880 344628798 /nfs/dbraw/zinc/62/87/98/344628798.db2.gz ZQAVEEBOZZCNEE-UHFFFAOYSA-N 0 0 217.224 1.856 10 0 BDAERN COC(=O)c1c(C=O)cc(C#N)cc1OC ZINC000396157541 344629069 /nfs/dbraw/zinc/62/90/69/344629069.db2.gz IXHFVSPADLINMP-UHFFFAOYSA-N 0 0 219.196 1.166 10 0 BDAERN COC(=O)Cc1ccc(Cl)c(OC)c1C#N ZINC000396158162 344629179 /nfs/dbraw/zinc/62/91/79/344629179.db2.gz KCQJCSFFHHGLHN-UHFFFAOYSA-N 0 0 239.658 1.936 10 0 BDAERN COC(=O)c1cc(C#N)c(C=O)cc1Cl ZINC000396169963 344631096 /nfs/dbraw/zinc/63/10/96/344631096.db2.gz ZNXHKCSNDBNSGA-UHFFFAOYSA-N 0 0 223.615 1.811 10 0 BDAERN COC(=O)Cc1ccc(C#N)c(Cl)c1OC ZINC000396160535 344633303 /nfs/dbraw/zinc/63/33/03/344633303.db2.gz NCHXXXZUZBYQIE-UHFFFAOYSA-N 0 0 239.658 1.936 10 0 BDAERN CCc1c(C#N)ccc(C(=O)OC)c1O ZINC000396160744 344633341 /nfs/dbraw/zinc/63/33/41/344633341.db2.gz ODRRPSWEDOYCIK-UHFFFAOYSA-N 0 0 205.213 1.613 10 0 BDAERN COC(=O)c1ccc(C#N)c(OC)c1C=O ZINC000396161539 344634358 /nfs/dbraw/zinc/63/43/58/344634358.db2.gz OSUGYUPEEGEJFD-UHFFFAOYSA-N 0 0 219.196 1.166 10 0 BDAERN CCc1cc(C#N)cc(C=O)c1C(=O)OC ZINC000396164580 344635450 /nfs/dbraw/zinc/63/54/50/344635450.db2.gz UPZMNYCCDVWVDD-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN COC(=O)c1cc(C#N)c(C=O)cc1OC ZINC000396166052 344635874 /nfs/dbraw/zinc/63/58/74/344635874.db2.gz TXKKMXICELMFHI-UHFFFAOYSA-N 0 0 219.196 1.166 10 0 BDAERN CCc1c(O)cc(C#N)cc1C(=O)OC ZINC000396167840 344636883 /nfs/dbraw/zinc/63/68/83/344636883.db2.gz YZHAYPADDBIUQH-UHFFFAOYSA-N 0 0 205.213 1.613 10 0 BDAERN Cc1nc(N[C@@H](C)CO)ncc1Br ZINC000223786244 344640006 /nfs/dbraw/zinc/64/00/06/344640006.db2.gz VPTOVQBZCLZYOK-YFKPBYRVSA-N 0 0 246.108 1.340 10 0 BDAERN COc1cncc([C@@H](O)C(F)(F)Cl)c1 ZINC000158705152 344728383 /nfs/dbraw/zinc/72/83/83/344728383.db2.gz VICNTFJMVIQYDV-SSDOTTSWSA-N 0 0 223.606 1.955 10 0 BDAERN COc1cc2nccc(CO)c2cc1OC ZINC000116349625 344729573 /nfs/dbraw/zinc/72/95/73/344729573.db2.gz RCHTWRJBCGGNHS-UHFFFAOYSA-N 0 0 219.240 1.744 10 0 BDAERN Cc1ccc(N(CCO)C(C)C)c(N)c1 ZINC000042478863 178701860 /nfs/dbraw/zinc/70/18/60/178701860.db2.gz LKRAPGMXSPFURF-UHFFFAOYSA-N 0 0 208.305 1.784 10 0 BDAERN C[C@H](c1nncn1C)n1cccc1C=O ZINC000050421897 344687654 /nfs/dbraw/zinc/68/76/54/344687654.db2.gz BAZKSLKCKBNQMY-MRVPVSSYSA-N 0 0 204.233 1.038 10 0 BDAERN CCn1ccnc1CN(C)C[C@H]1C[C@@H](O)C1 ZINC000626044057 344695052 /nfs/dbraw/zinc/69/50/52/344695052.db2.gz NIGWSRGWGWEXTK-PHIMTYICSA-N 0 0 223.320 1.106 10 0 BDAERN COC(=O)c1c[nH]c(=O)c(-c2ccccn2)c1 ZINC000114854153 344696458 /nfs/dbraw/zinc/69/64/58/344696458.db2.gz MAPNHQNFCWITSN-UHFFFAOYSA-N 0 0 230.223 1.224 10 0 BDAERN CCCCCC[NH2+]CCCS(=O)(=O)[O-] ZINC000114843876 344696636 /nfs/dbraw/zinc/69/66/36/344696636.db2.gz IHLZVTOFYPZJSZ-UHFFFAOYSA-N 0 0 223.338 1.434 10 0 BDAERN Cc1ccc(N)c(Oc2ncccc2C(N)=O)c1 ZINC000036984686 178705437 /nfs/dbraw/zinc/70/54/37/178705437.db2.gz FZKQHMPFANDZAW-UHFFFAOYSA-N 0 0 243.266 1.863 10 0 BDAERN C[C@@H]1CCC(=O)[C@H](Cc2cnn(C)c2)C1 ZINC000050540504 344707943 /nfs/dbraw/zinc/70/79/43/344707943.db2.gz FZMCVURRGMYUHB-KOLCDFICSA-N 0 0 206.289 1.968 10 0 BDAERN Cc1cc(C(=N)NO)nc(N(C)CC(C)C)n1 ZINC000115415015 344708754 /nfs/dbraw/zinc/70/87/54/344708754.db2.gz YSLSMQCHLPGDAM-UHFFFAOYSA-N 0 0 237.307 1.181 10 0 BDAERN CCOC(=O)c1ccnc(CC(C)C)n1 ZINC000300720089 537855423 /nfs/dbraw/zinc/85/54/23/537855423.db2.gz BWZIQVOFOCMUBQ-UHFFFAOYSA-N 0 0 208.261 1.852 10 0 BDAERN CCOC(=O)[C@@H]1CCCN1c1ccccn1 ZINC000050086059 344717120 /nfs/dbraw/zinc/71/71/20/344717120.db2.gz GNMPJVCBWLGUSE-JTQLQIEISA-N 0 0 220.272 1.614 10 0 BDAERN Cc1ccc(N)cc1NCCn1cccn1 ZINC000053735263 178709154 /nfs/dbraw/zinc/70/91/54/178709154.db2.gz YFAXEBJOPGLZPJ-UHFFFAOYSA-N 0 0 216.288 1.886 10 0 BDAERN Cc1cnc(CN2CC[C@@H](CCO)C2)o1 ZINC000075767700 344791359 /nfs/dbraw/zinc/79/13/59/344791359.db2.gz LSBQHUCQABNKBT-JTQLQIEISA-N 0 0 210.277 1.187 10 0 BDAERN Cc1nnc(NC[C@H](O)C2CCCC2)s1 ZINC000077225601 344818861 /nfs/dbraw/zinc/81/88/61/344818861.db2.gz LAYZRCULVFEBCC-VIFPVBQESA-N 0 0 227.333 1.810 10 0 BDAERN CCN(C(=O)NC[C@H]1CCC[C@H]1O)C(C)C ZINC000119020866 344836803 /nfs/dbraw/zinc/83/68/03/344836803.db2.gz YCHBRIFTBXPDLR-GHMZBOCLSA-N 0 0 228.336 1.587 10 0 BDAERN CSC1(CNc2ccc(N)nn2)CC1 ZINC000235181050 344838462 /nfs/dbraw/zinc/83/84/62/344838462.db2.gz XTEYKZALYWFJFM-UHFFFAOYSA-N 0 0 210.306 1.366 10 0 BDAERN OCc1cc(Br)cnc1NC1CC1 ZINC000166281215 344840096 /nfs/dbraw/zinc/84/00/96/344840096.db2.gz DKOYFBJUDUXAFY-UHFFFAOYSA-N 0 0 243.104 1.911 10 0 BDAERN COc1ccc([C@@H](O)C(F)(F)F)cn1 ZINC000118862912 344829799 /nfs/dbraw/zinc/82/97/99/344829799.db2.gz RKHREJWJXJDYDO-SSDOTTSWSA-N 0 0 207.151 1.686 10 0 BDAERN Cc1[n-]n(C)c(=O)c1-c1cccc(C=O)c1 ZINC000675053270 537864636 /nfs/dbraw/zinc/86/46/36/537864636.db2.gz FTHQVMAFEXNMEI-UHFFFAOYSA-N 0 0 216.240 1.914 10 0 BDAERN O=c1c(Cl)c(Cl)ncn1C(F)F ZINC000166295794 344846156 /nfs/dbraw/zinc/84/61/56/344846156.db2.gz FOCZAFUYFPWMLZ-UHFFFAOYSA-N 0 0 214.986 1.945 10 0 BDAERN NC(=S)Nc1cc(F)cc(F)c1F ZINC000061118135 344853930 /nfs/dbraw/zinc/85/39/30/344853930.db2.gz GHWZCLWJZKMRON-UHFFFAOYSA-N 0 0 206.192 1.759 10 0 BDAERN Cc1csc(Cn2nc(N)cc2C)n1 ZINC000300922647 537867704 /nfs/dbraw/zinc/86/77/04/537867704.db2.gz UPGLSAAQEFPLKL-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN CCc1n[nH]c(=S)n1C[C@@H]1CCOC1 ZINC000061146911 344868241 /nfs/dbraw/zinc/86/82/41/344868241.db2.gz DMEYOIIWYYOPTL-ZETCQYMHSA-N 0 0 213.306 1.540 10 0 BDAERN CCNc1ncc(Br)cc1C(N)=O ZINC000050744541 344879084 /nfs/dbraw/zinc/87/90/84/344879084.db2.gz SCQYVLNUDAKSFC-UHFFFAOYSA-N 0 0 244.092 1.375 10 0 BDAERN CCn1cc(N)c(-c2ccc(F)cn2)n1 ZINC000135745319 344879510 /nfs/dbraw/zinc/87/95/10/344879510.db2.gz QIVTWUNXHRKASP-UHFFFAOYSA-N 0 0 206.224 1.686 10 0 BDAERN C[C@@H]1CN(C)CCN1c1ccc(C=O)s1 ZINC000235304861 344880277 /nfs/dbraw/zinc/88/02/77/344880277.db2.gz KFRPRKJGASVHSI-SECBINFHSA-N 0 0 224.329 1.701 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)N1CCC2(CCC2)C1 ZINC000153450759 344880430 /nfs/dbraw/zinc/88/04/30/344880430.db2.gz JAZFAPXVXWSJAE-VHSXEESVSA-N 0 0 208.305 1.980 10 0 BDAERN Nc1cccc2c1ccn2CCCCO ZINC000070569136 537870958 /nfs/dbraw/zinc/87/09/58/537870958.db2.gz JTIZLEWWKIJFSA-UHFFFAOYSA-N 0 0 204.273 1.996 10 0 BDAERN CC1(C)OCC[C@@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000392908868 344891396 /nfs/dbraw/zinc/89/13/96/344891396.db2.gz VVXDBEQVXQEIID-VLEAKVRGSA-N 0 0 223.316 1.716 10 0 BDAERN Cc1ccc(N[C@@H](C(N)=O)[C@@H]2CCOC2)cc1 ZINC000037941626 178769209 /nfs/dbraw/zinc/76/92/09/178769209.db2.gz HLBQWGISNSXFIF-ZYHUDNBSSA-N 0 0 234.299 1.297 10 0 BDAERN Nc1nn(CCc2ccncc2)cc1Cl ZINC000069759695 537871678 /nfs/dbraw/zinc/87/16/78/537871678.db2.gz HFHNTPAMTPXJIV-UHFFFAOYSA-N 0 0 222.679 1.756 10 0 BDAERN Nc1ccc2cnn([C@@H]3CCOC3)c2c1 ZINC000069622521 537872022 /nfs/dbraw/zinc/87/20/22/537872022.db2.gz PIIYUXSLNRLDGQ-SNVBAGLBSA-N 0 0 203.245 1.580 10 0 BDAERN CCOC[C@H](O)c1cccc(Br)n1 ZINC000166480952 344904817 /nfs/dbraw/zinc/90/48/17/344904817.db2.gz USBUMGGZXYXULJ-QMMMGPOBSA-N 0 0 246.104 1.914 10 0 BDAERN CCOc1cccc2c1C[C@@H](C(=O)OC)N2 ZINC000146320275 537872320 /nfs/dbraw/zinc/87/23/20/537872320.db2.gz TZLNRCASKCIUCX-JTQLQIEISA-N 0 0 221.256 1.595 10 0 BDAERN COc1cc(Cn2cc(Cl)c(N)n2)sn1 ZINC000401074312 537875826 /nfs/dbraw/zinc/87/58/26/537875826.db2.gz JWWKRABGXOSOBJ-UHFFFAOYSA-N 0 0 244.707 1.462 10 0 BDAERN COc1cc(Cn2nc(N)cc2C)sn1 ZINC000401075590 537875990 /nfs/dbraw/zinc/87/59/90/537875990.db2.gz KPQLAGHNJXVLOK-UHFFFAOYSA-N 0 0 224.289 1.117 10 0 BDAERN C[C@@H](O)C(C)(C)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000408334188 537875929 /nfs/dbraw/zinc/87/59/29/537875929.db2.gz MIYWBKSYPZQJRP-IVZWLZJFSA-N 0 0 229.320 1.077 10 0 BDAERN CO[C@@H](C)CNc1nc(Cl)nnc1Cl ZINC000224481671 344928521 /nfs/dbraw/zinc/92/85/21/344928521.db2.gz GLMQTLMXNOMJLC-BYPYZUCNSA-N 0 0 237.090 1.625 10 0 BDAERN CCCNC(=O)N1CCc2c1cccc2N ZINC000070614462 537873640 /nfs/dbraw/zinc/87/36/40/537873640.db2.gz ZOVRGKLKMOFEOU-UHFFFAOYSA-N 0 0 219.288 1.751 10 0 BDAERN C[C@H](O)C(=O)Cc1ccc(Br)cn1 ZINC000235542022 344937277 /nfs/dbraw/zinc/93/72/77/344937277.db2.gz GMZOBHZYWFPBFC-LURJTMIESA-N 0 0 244.088 1.337 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)C1(Br)CCC1 ZINC000135865023 344919498 /nfs/dbraw/zinc/91/94/98/344919498.db2.gz BDNHLLNOSSOHDY-RQJHMYQMSA-N 0 0 232.121 1.829 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)C1(Br)CCC1 ZINC000135865061 344919503 /nfs/dbraw/zinc/91/95/03/344919503.db2.gz BDNHLLNOSSOHDY-BQBZGAKWSA-N 0 0 232.121 1.829 10 0 BDAERN Cc1ccc(N[C@@H]2COC[C@@H]2O)c(Cl)c1 ZINC000037884213 178774810 /nfs/dbraw/zinc/77/48/10/178774810.db2.gz YUFVFGZQJSBMDW-MNOVXSKESA-N 0 0 227.691 1.820 10 0 BDAERN C[C@H](O)[C@@H](O)Cc1ccc(F)c(F)c1 ZINC000235600812 344953099 /nfs/dbraw/zinc/95/30/99/344953099.db2.gz LFFMMMYUZIONNK-WKEGUHRASA-N 0 0 202.200 1.249 10 0 BDAERN Cc1nccn1-c1nc(Cl)nc(Cl)n1 ZINC000061519287 344955629 /nfs/dbraw/zinc/95/56/29/344955629.db2.gz GBFYUCWBEIVGJE-UHFFFAOYSA-N 0 0 230.058 1.673 10 0 BDAERN CC1N=NC(=S)N1[C@]1(C)CCO[C@@H]1C ZINC000235652758 344972031 /nfs/dbraw/zinc/97/20/31/344972031.db2.gz INECARSGLLPVIU-HZGVNTEJSA-N 0 0 213.306 1.399 10 0 BDAERN Brc1noc(-c2cnccn2)n1 ZINC000237983340 344946845 /nfs/dbraw/zinc/94/68/45/344946845.db2.gz SFSLAWUBBBUARD-UHFFFAOYSA-N 0 0 227.021 1.289 10 0 BDAERN O=c1[nH][nH]c(=S)n1CCc1cccs1 ZINC000061591136 344978948 /nfs/dbraw/zinc/97/89/48/344978948.db2.gz HYOQCESTUHRXME-UHFFFAOYSA-N 0 0 227.314 1.538 10 0 BDAERN CC(C)Nc1cc(=O)c(Cl)nn1C ZINC000238162826 344982482 /nfs/dbraw/zinc/98/24/82/344982482.db2.gz WOLAEULVUCZWDG-UHFFFAOYSA-N 0 0 201.657 1.254 10 0 BDAERN CC(C)CO[C@H]1CC2(CC[C@H]1O)OCCO2 ZINC000044219766 344984149 /nfs/dbraw/zinc/98/41/49/344984149.db2.gz ZSIGWXAYXJNEQE-MNOVXSKESA-N 0 0 230.304 1.316 10 0 BDAERN Cn1c(N)nc2ncc(Br)cc21 ZINC000145058326 344984687 /nfs/dbraw/zinc/98/46/87/344984687.db2.gz UIGQFOXIYBGMHG-UHFFFAOYSA-N 0 0 227.065 1.313 10 0 BDAERN CC[C@H](NC(=O)[C@H]1CCCCC(=O)N1)C(C)C ZINC000408267495 344986361 /nfs/dbraw/zinc/98/63/61/344986361.db2.gz BIOQMGZOQPXCRS-WDEREUQCSA-N 0 0 240.347 1.596 10 0 BDAERN C[C@@H]1CCCN1C1N=NC(=S)S1 ZINC000044241443 344991336 /nfs/dbraw/zinc/99/13/36/344991336.db2.gz KPRSFWUCDAKZCX-RXMQYKEDSA-N 0 0 201.320 1.816 10 0 BDAERN CCOC(=O)Cc1cc(Cl)ncc1OC ZINC000238258082 345002137 /nfs/dbraw/zinc/00/21/37/345002137.db2.gz NEASIFAARLUVJS-UHFFFAOYSA-N 0 0 229.663 1.849 10 0 BDAERN CCC[C@@H](N[C@@H]1CCOC1)C(=O)OC(C)(C)C ZINC000154856331 345051883 /nfs/dbraw/zinc/05/18/83/345051883.db2.gz VZNVNGQUTBWFOR-GHMZBOCLSA-N 0 0 243.347 1.875 10 0 BDAERN Cc1nnc([C@H](C)N[C@H]2CCC[C@@]2(C)CO)o1 ZINC000408289940 345053845 /nfs/dbraw/zinc/05/38/45/345053845.db2.gz KXCAUVCOZJVTJE-PEXQALLHSA-N 0 0 239.319 1.580 10 0 BDAERN CCOC(=O)c1c(N)snc1C(F)(F)F ZINC000238301810 345017177 /nfs/dbraw/zinc/01/71/77/345017177.db2.gz XUBFMJAWFGAFPC-UHFFFAOYSA-N 0 0 240.206 1.921 10 0 BDAERN O=c1[nH]c2ccccc2n(-c2ccccc2)c1=O ZINC000145997898 345024001 /nfs/dbraw/zinc/02/40/01/345024001.db2.gz WTBHOPJQVAOMIK-UHFFFAOYSA-N 0 0 238.246 1.679 10 0 BDAERN Cc1ccnc(C(=O)N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000408289781 345053091 /nfs/dbraw/zinc/05/30/91/345053091.db2.gz FXILZUXGOZKVRN-GHMZBOCLSA-N 0 0 249.314 1.066 10 0 BDAERN COc1nc(N)ccc1OC(F)(F)F ZINC000238392161 345038214 /nfs/dbraw/zinc/03/82/14/345038214.db2.gz YDYOXPMBINADMO-UHFFFAOYSA-N 0 0 208.139 1.571 10 0 BDAERN CO[C@@H](C(=O)N1CCc2cncnc2C1)C(C)C ZINC000408285027 345044634 /nfs/dbraw/zinc/04/46/34/345044634.db2.gz FBCQQNYCKNVTIQ-GFCCVEGCSA-N 0 0 249.314 1.032 10 0 BDAERN Cc1cnc(CO)c(OC(F)(F)F)c1 ZINC000238521851 345068827 /nfs/dbraw/zinc/06/88/27/345068827.db2.gz UDUKERWEAZLBOA-UHFFFAOYSA-N 0 0 207.151 1.781 10 0 BDAERN Cc1ccc(O[C@@H](C)C(=O)[O-])c(C[C@@H](C)[NH3+])c1 ZINC000104051754 178817261 /nfs/dbraw/zinc/81/72/61/178817261.db2.gz KUDVBNBZRIDSCZ-ZJUUUORDSA-N 0 0 237.299 1.737 10 0 BDAERN C[C@@H]1CC[C@H](O)[C@H](CCS(C)(=O)=O)C1 ZINC000044470132 345084941 /nfs/dbraw/zinc/08/49/41/345084941.db2.gz WRDSCBSKZMUODS-BBBLOLIVSA-N 0 0 220.334 1.218 10 0 BDAERN CC(C)/N=c1\ccccn1C(=O)[C@H]1CC1[N+](=O)[O-] ZINC000044408594 345054572 /nfs/dbraw/zinc/05/45/72/345054572.db2.gz CGFCLQNOPOFDPJ-OPZDQODESA-N 0 0 249.270 1.103 10 0 BDAERN O=c1cc(CO)c(Br)c[nH]1 ZINC000238724475 345120736 /nfs/dbraw/zinc/12/07/36/345120736.db2.gz ZYQUNLJLBBGNJO-UHFFFAOYSA-N 0 0 204.023 1.042 10 0 BDAERN OCc1cccc(O)c1OC(F)(F)F ZINC000238727172 345121341 /nfs/dbraw/zinc/12/13/41/345121341.db2.gz PPSKABDISDDNON-UHFFFAOYSA-N 0 0 208.135 1.783 10 0 BDAERN Nc1cccc(OC(F)(F)F)c1C=O ZINC000238627401 345097768 /nfs/dbraw/zinc/09/77/68/345097768.db2.gz WWVZQYLAHRCZCP-UHFFFAOYSA-N 0 0 205.135 1.980 10 0 BDAERN Nc1cc(C=O)ccc1I ZINC000238649800 345099617 /nfs/dbraw/zinc/09/96/17/345099617.db2.gz PNARWEFRVRMYMP-UHFFFAOYSA-N 0 0 247.035 1.686 10 0 BDAERN Cc1ccc(S(=O)(=O)N[C@H]2C[C@H]2C)cc1N ZINC000052271867 178827182 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CSC[C@H](C)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000155569937 346350096 /nfs/dbraw/zinc/35/00/96/346350096.db2.gz MLRLFPKLCUCARC-XHNCKOQMSA-N 0 0 217.334 1.422 10 0 BDAERN Cc1cccc(CC2(C(=O)[O-])CC[NH2+]CC2)c1 ZINC000041260707 179052097 /nfs/dbraw/zinc/05/20/97/179052097.db2.gz MLDUJJWVGCJBSJ-UHFFFAOYSA-N 0 0 233.311 1.992 10 0 BDAERN Cc1cccc(CCN2C(=O)C=CC2=O)c1 ZINC000051670388 179055971 /nfs/dbraw/zinc/05/59/71/179055971.db2.gz SWRWHJJDKVRGPA-UHFFFAOYSA-N 0 0 215.252 1.463 10 0 BDAERN CCC(CC)[C@@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300709333 346344126 /nfs/dbraw/zinc/34/41/26/346344126.db2.gz CUDQKOIDWLCTGH-RNJOBUHISA-N 0 0 239.359 1.946 10 0 BDAERN Cc1cc(-c2nnc(Br)o2)no1 ZINC000157857142 346387304 /nfs/dbraw/zinc/38/73/04/346387304.db2.gz OCUMJMZTNVSWNH-UHFFFAOYSA-N 0 0 230.021 1.796 10 0 BDAERN CN(C)N1C(=S)N=NC1c1cccs1 ZINC000148630745 346369435 /nfs/dbraw/zinc/36/94/35/346369435.db2.gz RUINBGXCXJNCCQ-UHFFFAOYSA-N 0 0 226.330 1.493 10 0 BDAERN CC(=O)OCC(=O)c1ccc(C)c(F)c1 ZINC000394508688 346430933 /nfs/dbraw/zinc/43/09/33/346430933.db2.gz IOMOOVQSUXWSQJ-UHFFFAOYSA-N 0 0 210.204 1.880 10 0 BDAERN Cc1cc(-n2cc(C(=O)[O-])cn2)cc[nH+]1 ZINC000229583954 346440042 /nfs/dbraw/zinc/44/00/42/346440042.db2.gz PNPHHZNSKMXQOD-UHFFFAOYSA-N 0 0 203.201 1.274 10 0 BDAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cscn1 ZINC000062660466 346469453 /nfs/dbraw/zinc/46/94/53/346469453.db2.gz RPYQUXZZOXILQS-SFYZADRCSA-N 0 0 226.301 1.176 10 0 BDAERN Cc1nc(CNCc2cccc(C)n2)c[nH]1 ZINC000054822588 179094444 /nfs/dbraw/zinc/09/44/44/179094444.db2.gz HGFNTUHSSWBELP-UHFFFAOYSA-N 0 0 216.288 1.711 10 0 BDAERN CCc1cnc(I)o1 ZINC000149278464 346504291 /nfs/dbraw/zinc/50/42/91/346504291.db2.gz BUUJXELKBVNFIQ-UHFFFAOYSA-N 0 0 223.013 1.842 10 0 BDAERN Cc1ccccc1C[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 ZINC000199479475 346510943 /nfs/dbraw/zinc/51/09/43/346510943.db2.gz UGWHKXCVUWCXIU-ZYHUDNBSSA-N 0 0 219.284 1.600 10 0 BDAERN Cc1ccccc1C[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 ZINC000199479488 346511105 /nfs/dbraw/zinc/51/11/05/346511105.db2.gz UGWHKXCVUWCXIU-CMPLNLGQSA-N 0 0 219.284 1.600 10 0 BDAERN Cc1cccc(CNc2ccncn2)n1 ZINC000051576910 179102777 /nfs/dbraw/zinc/10/27/77/179102777.db2.gz GZWZORIVOUOMPU-UHFFFAOYSA-N 0 0 200.245 1.792 10 0 BDAERN O[C@@H](Cc1cncs1)[C@@H]1CCSC1 ZINC000161641089 346495282 /nfs/dbraw/zinc/49/52/82/346495282.db2.gz KVJYVGSGBVKHFK-APPZFPTMSA-N 0 0 215.343 1.800 10 0 BDAERN O[C@@H](Cc1cn2ccsc2n1)C1CC1 ZINC000148945849 346499142 /nfs/dbraw/zinc/49/91/42/346499142.db2.gz HPVQQUOFJDIJEV-VIFPVBQESA-N 0 0 208.286 1.709 10 0 BDAERN C[C@@H]1C[C@H](c2nnc(Br)o2)CO1 ZINC000161908420 346502245 /nfs/dbraw/zinc/50/22/45/346502245.db2.gz SKGWBPYEWCXQGU-UHNVWZDZSA-N 0 0 233.065 1.725 10 0 BDAERN Cc1cccc(F)c1NC(=O)[C@H]1CNC(=O)C1 ZINC000164813056 179111470 /nfs/dbraw/zinc/11/14/70/179111470.db2.gz GDMIVZNJAXQGCT-MRVPVSSYSA-N 0 0 236.246 1.209 10 0 BDAERN C[C@]1(C(=O)N2CCOCC2)CCCS1 ZINC000162758362 346537679 /nfs/dbraw/zinc/53/76/79/346537679.db2.gz 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/nfs/dbraw/zinc/14/13/03/179141303.db2.gz HWLWLVXSPJRJLB-MRVPVSSYSA-N 0 0 236.246 1.209 10 0 BDAERN Cc1cccc(NC[C@@H](C)N2CCOCC2)n1 ZINC000114184532 179146174 /nfs/dbraw/zinc/14/61/74/179146174.db2.gz ZJWBXTKDYBSYKC-GFCCVEGCSA-N 0 0 235.331 1.523 10 0 BDAERN NNc1ccc(S(=O)(=O)c2ccccc2)cn1 ZINC000167066859 346697077 /nfs/dbraw/zinc/69/70/77/346697077.db2.gz VHVHEJJCAWUWBA-UHFFFAOYSA-N 0 0 249.295 1.200 10 0 BDAERN Cc1cccc(N[C@@H](C)C(=O)N(C)C)c1 ZINC000058341159 179153691 /nfs/dbraw/zinc/15/36/91/179153691.db2.gz VVPDCYHACZDFFB-JTQLQIEISA-N 0 0 206.289 1.884 10 0 BDAERN Cc1cccc(OCCc2nc(N)n[nH]2)c1 ZINC000048630462 179169658 /nfs/dbraw/zinc/16/96/58/179169658.db2.gz HPOOQDDFCIIUNZ-UHFFFAOYSA-N 0 0 218.260 1.317 10 0 BDAERN COCc1cc(N[C@@H]2CCO[C@@H]2C)ncn1 ZINC000378681651 346805587 /nfs/dbraw/zinc/80/55/87/346805587.db2.gz WZEKMDAMTZLVLI-PSASIEDQSA-N 0 0 223.276 1.212 10 0 BDAERN C[C@@H]1C[C@@H](C(=O)N2CC(O)C2)CC(C)(C)C1 ZINC000184237832 347154423 /nfs/dbraw/zinc/15/44/23/347154423.db2.gz 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1.765 10 0 BDAERN Cc1ncc(C[N@H+]2CCC[C@H](O)[C@@H]2C)o1 ZINC000628298422 347319822 /nfs/dbraw/zinc/31/98/22/347319822.db2.gz FGPXQAHHDZEOIS-KWQFWETISA-N 0 0 210.277 1.328 10 0 BDAERN COC(=O)[C@H]1C[C@@H](C)N(Cc2ccccc2)C1=O ZINC000118484022 347363732 /nfs/dbraw/zinc/36/37/32/347363732.db2.gz HQCYCWOJYFKSAV-PWSUYJOCSA-N 0 0 247.294 1.597 10 0 BDAERN COc1cc(N)c(OCCCO)c(OC)c1 ZINC000144384300 347386153 /nfs/dbraw/zinc/38/61/53/347386153.db2.gz DZSFOIBQAARALF-UHFFFAOYSA-N 0 0 227.260 1.047 10 0 BDAERN N[C@H](c1ncon1)c1cccc(Cl)c1 ZINC000036761939 347451315 /nfs/dbraw/zinc/45/13/15/347451315.db2.gz LQXDYWAUJCVHGZ-QMMMGPOBSA-N 0 0 209.636 1.771 10 0 BDAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCO[C@@H]2CCC[C@@H]21 ZINC000251085005 362836745 /nfs/dbraw/zinc/83/67/45/362836745.db2.gz HPQPJTIFYKDULB-FPYNETTCSA-N 0 0 235.327 1.812 10 0 BDAERN O=C([O-])[C@H]1C[C@H](Cc2ccccc2F)C[NH2+]1 ZINC000199478907 347430860 /nfs/dbraw/zinc/43/08/60/347430860.db2.gz YBSCAHGEMRXWBQ-GZMMTYOYSA-N 0 0 223.247 1.431 10 0 BDAERN Cc1ccccc1C(=O)NCCC(N)=S ZINC000041240809 179249956 /nfs/dbraw/zinc/24/99/56/179249956.db2.gz JNQZEMIUTXKZMK-UHFFFAOYSA-N 0 0 222.313 1.401 10 0 BDAERN O=C(N[C@@H]1CCNC1=O)c1sccc1Cl ZINC000616956955 347530079 /nfs/dbraw/zinc/53/00/79/347530079.db2.gz GTYDZCHGRRKWFR-ZCFIWIBFSA-N 0 0 244.703 1.020 10 0 BDAERN O=C(CC1CCC1)[C@H]1CCS(=O)(=O)C1 ZINC000149879425 347542901 /nfs/dbraw/zinc/54/29/01/347542901.db2.gz PKUBSDCJTOECEP-VIFPVBQESA-N 0 0 216.302 1.180 10 0 BDAERN Cc1ccccc1C1CC([NH2+]CC(=O)[O-])C1 ZINC000036845966 179256440 /nfs/dbraw/zinc/25/64/40/179256440.db2.gz JNCCLGFDFJNZBL-UHFFFAOYSA-N 0 0 219.284 1.915 10 0 BDAERN NNc1ncnc2c1cccc2C(F)(F)F ZINC000616569475 347699531 /nfs/dbraw/zinc/69/95/31/347699531.db2.gz UTCQIBCSRRXSJJ-UHFFFAOYSA-N 0 0 228.177 1.934 10 0 BDAERN Cc1ccccc1N1C[C@@H](CO)CC1=O ZINC000011893443 179296123 /nfs/dbraw/zinc/29/61/23/179296123.db2.gz XSUCPQIZKWAJAJ-JTQLQIEISA-N 0 0 205.257 1.340 10 0 BDAERN Cc1ccccc1C[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 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/nfs/dbraw/zinc/11/39/35/490113935.db2.gz ZZDUSVALTUJHTP-LDYMZIIASA-N 0 0 239.340 1.899 10 0 BDAERN O=C(c1ccccc1)N1CCCC[C@@H]1O ZINC000196617769 347952642 /nfs/dbraw/zinc/95/26/42/347952642.db2.gz XAJLGRLXDBNIMJ-NSHDSACASA-N 0 0 205.257 1.631 10 0 BDAERN O=C(c1ccccc1)N1CCCC[C@H]1O ZINC000196617776 347952950 /nfs/dbraw/zinc/95/29/50/347952950.db2.gz XAJLGRLXDBNIMJ-LLVKDONJSA-N 0 0 205.257 1.631 10 0 BDAERN C[C@@H](C(=O)N(C)C)[C@H](O)C1CCCCC1 ZINC000196638392 347967358 /nfs/dbraw/zinc/96/73/58/347967358.db2.gz FFLXGTSHTCTHAN-KOLCDFICSA-N 0 0 213.321 1.652 10 0 BDAERN COP(=O)(OC)[C@@H]1CCCC(=O)C1 ZINC000196707417 347995575 /nfs/dbraw/zinc/99/55/75/347995575.db2.gz BUHBQNFREDQIII-MRVPVSSYSA-N 0 0 206.178 1.984 10 0 BDAERN COP(=O)(OC)[C@H]1CCCC(=O)C1 ZINC000196707429 347995595 /nfs/dbraw/zinc/99/55/95/347995595.db2.gz BUHBQNFREDQIII-QMMMGPOBSA-N 0 0 206.178 1.984 10 0 BDAERN Cc1ccccc1[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000082162785 179348214 /nfs/dbraw/zinc/34/82/14/179348214.db2.gz 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10 0 BDAERN CCOC(=O)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000616613611 349984362 /nfs/dbraw/zinc/98/43/62/349984362.db2.gz ZPJQZCYYXPFPGV-MRVPVSSYSA-N 0 0 209.249 1.356 10 0 BDAERN CC[C@@H]1C[S@](=O)[C@H]2CCCC[C@@H]2[NH2+]1 ZINC000251563317 362887319 /nfs/dbraw/zinc/88/73/19/362887319.db2.gz BOZYNAGWUUJGFA-QYTUQVAYSA-N 0 0 201.335 1.428 10 0 BDAERN NNS(=O)(=O)c1cc(Cl)sc1Cl ZINC000037376340 348382063 /nfs/dbraw/zinc/38/20/63/348382063.db2.gz AFAWCXBFKKPXCT-UHFFFAOYSA-N 0 0 247.128 1.207 10 0 BDAERN Cc1ccnc(C(=O)N(C)C)c1OC1CC1 ZINC000095724529 179417897 /nfs/dbraw/zinc/41/78/97/179417897.db2.gz WQVLKZBAGSHLPT-UHFFFAOYSA-N 0 0 220.272 1.633 10 0 BDAERN C[C@H]1COCCN1c1nsnc1Cl ZINC000037372418 348357069 /nfs/dbraw/zinc/35/70/69/348357069.db2.gz PDEWDODJJSFMEH-YFKPBYRVSA-N 0 0 219.697 1.417 10 0 BDAERN COC(=O)[C@]1(CC(C)C)O[C@@]12CO[C@H](C)C2 ZINC000669382541 538002815 /nfs/dbraw/zinc/00/28/15/538002815.db2.gz BJEHCWVEZIFWDP-USWWRNFRSA-N 0 0 228.288 1.522 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@@]12CCOC[C@H]2C ZINC000669382803 538002851 /nfs/dbraw/zinc/00/28/51/538002851.db2.gz MECBNEHQXGDOAL-FBIMIBRVSA-N 0 0 214.261 1.134 10 0 BDAERN COC(=O)[C@@H]1O[C@]12CC[C@@H]1COCC[C@H]1C2 ZINC000669382832 538003981 /nfs/dbraw/zinc/00/39/81/538003981.db2.gz DXSCTDZLGNWRSH-WYFGTUCQSA-N 0 0 226.272 1.134 10 0 BDAERN COC(=O)[C@@H]1O[C@]12CC[C@H]1COCC[C@H]1C2 ZINC000669382829 538003996 /nfs/dbraw/zinc/00/39/96/538003996.db2.gz DXSCTDZLGNWRSH-GMOBBJLQSA-N 0 0 226.272 1.134 10 0 BDAERN Cc1ccnc(SCc2nnsc2N)n1 ZINC000051332523 179464760 /nfs/dbraw/zinc/46/47/60/179464760.db2.gz DLWAUNPRDLJFGL-UHFFFAOYSA-N 0 0 239.329 1.511 10 0 BDAERN CCOC(=O)[C@@H]1O[C@]12CCC[C@H](OC)CC2 ZINC000669382878 538005674 /nfs/dbraw/zinc/00/56/74/538005674.db2.gz FOJKXKLSXTVAAA-NHCYSSNCSA-N 0 0 228.288 1.666 10 0 BDAERN CC[C@@]1(C(=O)OC)O[C@@]1(C)CC(C)(C)OC ZINC000669382707 538005713 /nfs/dbraw/zinc/00/57/13/538005713.db2.gz JSVPRIUPKJBFHB-RYUDHWBXSA-N 0 0 230.304 1.912 10 0 BDAERN 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ZINC000725255213 538051090 /nfs/dbraw/zinc/05/10/90/538051090.db2.gz FTDHLFQAGZRVCJ-UHFFFAOYSA-N 0 0 203.669 1.307 10 0 BDAERN Cc1nc2c(ccc3[nH]c(=O)[nH]c32)s1 ZINC000201086872 180070995 /nfs/dbraw/zinc/07/09/95/180070995.db2.gz XWOPRXSUQXGBRY-UHFFFAOYSA-N 0 0 205.242 1.774 10 0 BDAERN Cc1nc2c(s1)[C@H](NC1COC1)CCC2 ZINC000309097684 180073686 /nfs/dbraw/zinc/07/36/86/180073686.db2.gz FNGMBVSHOSEHAC-SNVBAGLBSA-N 0 0 224.329 1.817 10 0 BDAERN C[C@H](O)CN(C)c1ccc(N)cc1Cl ZINC000051819519 350134742 /nfs/dbraw/zinc/13/47/42/350134742.db2.gz GKTHARWCQJPXRM-ZETCQYMHSA-N 0 0 214.696 1.739 10 0 BDAERN Cc1nc2cc(OCCCO)c(N)cc2s1 ZINC000035343002 180084233 /nfs/dbraw/zinc/08/42/33/180084233.db2.gz VJUBXWOXWFQKOE-UHFFFAOYSA-N 0 0 238.312 1.948 10 0 BDAERN COC(=O)c1cn(C[C@@H]2CCC(F)(F)C2)nn1 ZINC000304204513 350144286 /nfs/dbraw/zinc/14/42/86/350144286.db2.gz ZCNQEIRQIMMURK-SSDOTTSWSA-N 0 0 245.229 1.500 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccoc1 ZINC000177691978 180111235 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OUDZFQOLCKFELZ-UHFFFAOYSA-N 0 0 211.290 1.715 10 0 BDAERN Cc1nc[nH]c1CNc1c(C)nn(C)c1C ZINC000054794180 180122160 /nfs/dbraw/zinc/12/21/60/180122160.db2.gz JJLSAUYXLLGTAK-UHFFFAOYSA-N 0 0 219.292 1.681 10 0 BDAERN Cn1nccc1-c1cc(=O)[nH]c(NC2CC2)n1 ZINC000725257454 538062763 /nfs/dbraw/zinc/06/27/63/538062763.db2.gz QKSNRKCZOOAEJI-UHFFFAOYSA-N 0 0 231.259 1.157 10 0 BDAERN Cc1ncc(C[NH2+][C@@H](C)[C@H]2CCCO2)cn1 ZINC000309740923 180153600 /nfs/dbraw/zinc/15/36/00/180153600.db2.gz DGLJVKMJLXLVJN-JOYOIKCWSA-N 0 0 221.304 1.442 10 0 BDAERN CO[C@@H](C)C(=O)C1=C(O)CCC2(CC2)C1 ZINC000725257730 538067108 /nfs/dbraw/zinc/06/71/08/538067108.db2.gz WNVKBFYDWHTFFO-IUCAKERBSA-N 0 0 210.273 1.740 10 0 BDAERN CCC[C@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257808 538067419 /nfs/dbraw/zinc/06/74/19/538067419.db2.gz XQOCKKOAEJECET-QMMMGPOBSA-N 0 0 234.307 1.622 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)C(C)C ZINC000038094816 180164575 /nfs/dbraw/zinc/16/45/75/180164575.db2.gz ZQOHMLLFTKXLEU-UHFFFAOYSA-N 0 0 207.277 1.453 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCCC1 ZINC000038094776 180164619 /nfs/dbraw/zinc/16/46/19/180164619.db2.gz RUSUMDLPESYNCQ-UHFFFAOYSA-N 0 0 205.261 1.208 10 0 BDAERN Cc1ncc(OC2CC2)cc1C(=O)N(C)C ZINC000095720385 180170970 /nfs/dbraw/zinc/17/09/70/180170970.db2.gz MFYDEOKQIMGXTR-UHFFFAOYSA-N 0 0 220.272 1.633 10 0 BDAERN O=C(CCC1CCCC1)N[C@@H]1CCCNC1=O ZINC000049498615 191071337 /nfs/dbraw/zinc/07/13/37/191071337.db2.gz OMZOZDWROVMHRI-LLVKDONJSA-N 0 0 238.331 1.352 10 0 BDAERN O=C(NCc1ccccc1)[C@@H]1CCC(=O)O1 ZINC000220782847 350186349 /nfs/dbraw/zinc/18/63/49/350186349.db2.gz DSOPXFOZILPCAS-JTQLQIEISA-N 0 0 219.240 1.008 10 0 BDAERN Cc1nccc(N[C@H]2CCCC[C@H]2CO)n1 ZINC000078666022 180206006 /nfs/dbraw/zinc/20/60/06/180206006.db2.gz LTQAAKVFULFHRJ-QWRGUYRKSA-N 0 0 221.304 1.748 10 0 BDAERN Cn1nccc1-c1c(N)nnn1C[C@@H]1CC12CC2 ZINC000725257932 538069429 /nfs/dbraw/zinc/06/94/29/538069429.db2.gz ZYIILAIXPQXBLC-QMMMGPOBSA-N 0 0 244.302 1.061 10 0 BDAERN Cc1nc(CNCc2ccnc(C)n2)c[nH]1 ZINC000054822397 180189375 /nfs/dbraw/zinc/18/93/75/180189375.db2.gz HVQAMGZBRBSWTJ-UHFFFAOYSA-N 0 0 217.276 1.106 10 0 BDAERN Cc1ncccc1C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000170988966 180213244 /nfs/dbraw/zinc/21/32/44/180213244.db2.gz PROKQHRQWFTYDJ-ZYHUDNBSSA-N 0 0 234.299 1.687 10 0 BDAERN CC(C)OCCCNC(=O)N[C@H]1C[C@H]1C ZINC000075982227 350248393 /nfs/dbraw/zinc/24/83/93/350248393.db2.gz XPBSAVFPOLSJFG-ZJUUUORDSA-N 0 0 214.309 1.509 10 0 BDAERN Cc1nccn1[C@@H](C)C(=O)NCC(C)C ZINC000104294384 180272434 /nfs/dbraw/zinc/27/24/34/180272434.db2.gz PBLFOLXVRZPWSY-VIFPVBQESA-N 0 0 209.293 1.525 10 0 BDAERN Nc1cc(F)cc(N2CCSCC2)c1 ZINC000037666633 350286387 /nfs/dbraw/zinc/28/63/87/350286387.db2.gz CFAONLXRDDLUKH-UHFFFAOYSA-N 0 0 212.293 1.961 10 0 BDAERN Cc1cc(OC(F)F)ccc1S(N)(=O)=O ZINC000725261152 538085504 /nfs/dbraw/zinc/08/55/04/538085504.db2.gz QIEDUSMZOHWACK-UHFFFAOYSA-N 0 0 237.227 1.244 10 0 BDAERN Cc1nccn1CC[S@@](=O)c1ccccc1N ZINC000049331604 180262304 /nfs/dbraw/zinc/26/23/04/180262304.db2.gz GCLLBMQLANHCCO-KRWDZBQOSA-N 0 0 249.339 1.582 10 0 BDAERN Cc1nccn1CCOc1cccc(N)c1 ZINC000037114527 180263492 /nfs/dbraw/zinc/26/34/92/180263492.db2.gz TXTXJUVTOACZNE-UHFFFAOYSA-N 0 0 217.272 1.853 10 0 BDAERN Cc1nccn1C[C@H]1CCCN1C(=O)NC1CC1 ZINC000175148151 180268892 /nfs/dbraw/zinc/26/88/92/180268892.db2.gz RWLLDIZOKUELCY-GFCCVEGCSA-N 0 0 248.330 1.528 10 0 BDAERN CCOC(=O)c1noc([C@@H]2OCC[C@@H]2C)n1 ZINC000124978427 538083191 /nfs/dbraw/zinc/08/31/91/538083191.db2.gz FPVPLBJIZYGNAP-NKWVEPMBSA-N 0 0 226.232 1.344 10 0 BDAERN Cc1nccn1C[C@H](O)c1cccc(N)c1 ZINC000051327294 180269923 /nfs/dbraw/zinc/26/99/23/180269923.db2.gz QNRAMTWGAPNGBS-LBPRGKRZSA-N 0 0 217.272 1.507 10 0 BDAERN Clc1cnn(-c2ccc(Cl)nn2)c1 ZINC000038053917 350300980 /nfs/dbraw/zinc/30/09/80/350300980.db2.gz TYNWDTKOBXEHQD-UHFFFAOYSA-N 0 0 215.043 1.969 10 0 BDAERN COC(=O)[C@@]1(C)Cc2ccccc2C1=O ZINC000038392279 350313959 /nfs/dbraw/zinc/31/39/59/350313959.db2.gz PMJCDJNXOXOUKF-LBPRGKRZSA-N 0 0 204.225 1.605 10 0 BDAERN O=C(c1n[nH]c2c1CCCC2)N1C[C@@H]2CCC[C@H]21 ZINC000606401394 350325807 /nfs/dbraw/zinc/32/58/07/350325807.db2.gz RNLTXRIACPRRRY-JOYOIKCWSA-N 0 0 245.326 1.913 10 0 BDAERN COC(=N)c1cnn(-c2ccccc2)c1 ZINC000037928044 350292044 /nfs/dbraw/zinc/29/20/44/350292044.db2.gz OGRKARFRCOLMTO-UHFFFAOYSA-N 0 0 201.229 1.844 10 0 BDAERN Cc1ncn(-c2cc(N)ccc2Cl)n1 ZINC000082656028 180286242 /nfs/dbraw/zinc/28/62/42/180286242.db2.gz NNYQVYWAXHAHHW-UHFFFAOYSA-N 0 0 208.652 1.811 10 0 BDAERN CC[N@@H+]1CCC[C@H]([C@@H](F)C(=O)[O-])CC1 ZINC000224638567 350331363 /nfs/dbraw/zinc/33/13/63/350331363.db2.gz MXQKKKGYWYFXQN-DTWKUNHWSA-N 0 0 203.257 1.531 10 0 BDAERN Cc1nn(-c2ccc(=S)[nH]n2)c2c1CCC2 ZINC000073667037 180328035 /nfs/dbraw/zinc/32/80/35/180328035.db2.gz JQDDBBBDYWZTLI-UHFFFAOYSA-N 0 0 232.312 1.748 10 0 BDAERN CCOC(=O)c1nn(C)c(N)c1CC(C)(C)C ZINC000725265343 538091556 /nfs/dbraw/zinc/09/15/56/538091556.db2.gz IHPIPCMPOXOPLD-UHFFFAOYSA-N 0 0 239.319 1.768 10 0 BDAERN O=C(Nc1ccc(=O)[nH]c1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000309417295 350378295 /nfs/dbraw/zinc/37/82/95/350378295.db2.gz KXTVXXMCTZVREY-AYMMMOKOSA-N 0 0 218.256 1.772 10 0 BDAERN Cc1nn(C)c(C)c1NCc1cnccn1 ZINC000054765637 180343322 /nfs/dbraw/zinc/34/33/22/180343322.db2.gz PLKBVTNCHTYEIJ-UHFFFAOYSA-N 0 0 217.276 1.439 10 0 BDAERN Cc1nn(C)c(N2CCC(C)CC2)c1C[NH3+] ZINC000020469558 180355726 /nfs/dbraw/zinc/35/57/26/180355726.db2.gz VRDJHDGOYOJBFJ-UHFFFAOYSA-N 0 0 222.336 1.424 10 0 BDAERN Cc1nn(C)c(N2C[C@H](C)O[C@@H](C)C2)c1C=O ZINC000034956995 180357238 /nfs/dbraw/zinc/35/72/38/180357238.db2.gz KFBLKIALEHJRCP-IUCAKERBSA-N 0 0 237.303 1.155 10 0 BDAERN Cc1nn(C)c(NCCc2ccccn2)c1N ZINC000036749009 180359076 /nfs/dbraw/zinc/35/90/76/180359076.db2.gz YXZPKPGYOKLGCE-UHFFFAOYSA-N 0 0 231.303 1.360 10 0 BDAERN Cc1nn(C)c(Nc2cccc(N)c2)c1C(N)=O ZINC000104314832 180359398 /nfs/dbraw/zinc/35/93/98/180359398.db2.gz WXDCJLPRVVGALY-UHFFFAOYSA-N 0 0 245.286 1.153 10 0 BDAERN Cc1nn(C)c2ncc(CNc3cn[nH]c3)cc12 ZINC000104310678 180364800 /nfs/dbraw/zinc/36/48/00/180364800.db2.gz QQZNLVRAUWVGBM-UHFFFAOYSA-N 0 0 242.286 1.612 10 0 BDAERN CCc1cnc(C(=O)NCCF)s1 ZINC000388866960 538093016 /nfs/dbraw/zinc/09/30/16/538093016.db2.gz GAJPAFMDBQDMIT-UHFFFAOYSA-N 0 0 202.254 1.405 10 0 BDAERN C=CC(=O)NCCCC(OCC)OCC ZINC000034204727 350464627 /nfs/dbraw/zinc/46/46/27/350464627.db2.gz JOEYXLNWOKHCJG-UHFFFAOYSA-N 0 0 215.293 1.468 10 0 BDAERN CCNC(=O)NCCc1ccc2c(c1)CCCN2 ZINC000725265010 538092731 /nfs/dbraw/zinc/09/27/31/538092731.db2.gz PRSJFEKCGPBZHQ-UHFFFAOYSA-N 0 0 247.342 1.906 10 0 BDAERN COC(=O)c1cc(F)cc2[nH]nc(C=O)c21 ZINC000014983840 350441312 /nfs/dbraw/zinc/44/13/12/350441312.db2.gz ZRJOWEIEQCKPDG-UHFFFAOYSA-N 0 0 222.175 1.301 10 0 BDAERN C[C@@H]1CC[C@@]2(C1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226596291 350441723 /nfs/dbraw/zinc/44/17/23/350441723.db2.gz WWBHYLGJEKASPB-ZXFLCMHBSA-N 0 0 201.291 1.292 10 0 BDAERN CCOC1(C(F)(F)F)CCN(N)CC1 ZINC000409436200 350479067 /nfs/dbraw/zinc/47/90/67/350479067.db2.gz YPJLXYWWLFVALZ-UHFFFAOYSA-N 0 0 212.215 1.294 10 0 BDAERN Nc1cn2c(n1)[C@@H](C(F)(F)F)CCC2 ZINC000409436600 350479662 /nfs/dbraw/zinc/47/96/62/350479662.db2.gz LZSVSJUNHIMCMS-YFKPBYRVSA-N 0 0 205.183 1.905 10 0 BDAERN CCn1c(=O)[nH]c(=O)cc1-c1ccc(C)o1 ZINC000409437324 350480356 /nfs/dbraw/zinc/48/03/56/350480356.db2.gz FKNCINYOVBVISQ-UHFFFAOYSA-N 0 0 220.228 1.537 10 0 BDAERN Cc1nn2ccn(C3CCCC3)c2c1C(N)=O ZINC000409437237 350480472 /nfs/dbraw/zinc/48/04/72/350480472.db2.gz FCJOCBLNLQAIRF-UHFFFAOYSA-N 0 0 232.287 1.658 10 0 BDAERN Cn1c(=O)[nH]c(=S)cc1-c1cccs1 ZINC000409438736 350481118 /nfs/dbraw/zinc/48/11/18/350481118.db2.gz OCLMFZVCOURMGW-UHFFFAOYSA-N 0 0 224.310 1.798 10 0 BDAERN CCc1nsc(NC[C@@H](C)[S@@](C)=O)n1 ZINC000159876919 350493136 /nfs/dbraw/zinc/49/31/36/350493136.db2.gz KDSXVZWMBNVPJU-RCNPXXIZSA-N 0 0 233.362 1.279 10 0 BDAERN Cc1nn(Cc2nc(C3CC3)no2)c(C)c1C=O ZINC000049344911 180392397 /nfs/dbraw/zinc/39/23/97/180392397.db2.gz MOLIHGILKWPKLM-UHFFFAOYSA-N 0 0 246.270 1.621 10 0 BDAERN COC(=O)N1CCO[C@H](c2cccnn2)CC1 ZINC000616593075 350497137 /nfs/dbraw/zinc/49/71/37/350497137.db2.gz IOECRFSPRIMUDI-JTQLQIEISA-N 0 0 237.259 1.006 10 0 BDAERN Cc1nn(CCn2ccnc2C)c(C)c1C=O ZINC000049331269 180388821 /nfs/dbraw/zinc/38/88/21/180388821.db2.gz SWGONBXBYOVENE-UHFFFAOYSA-N 0 0 232.287 1.518 10 0 BDAERN Cc1nn(C[C@@H]2CCCCO2)c(C)c1N ZINC000036231024 180390461 /nfs/dbraw/zinc/39/04/61/180390461.db2.gz MQRUEQGWLLZWTO-JTQLQIEISA-N 0 0 209.293 1.651 10 0 BDAERN C[C@@H]1SCCS[C@@H]1c1ncnc(N)n1 ZINC000228193054 350532439 /nfs/dbraw/zinc/53/24/39/350532439.db2.gz XFZKVMLLNZYGAE-WDSKDSINSA-N 0 0 228.346 1.363 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@H](C)c1ccco1 ZINC000725266607 538095237 /nfs/dbraw/zinc/09/52/37/538095237.db2.gz UVKRGTHUELYDQZ-SSDOTTSWSA-N 0 0 235.243 1.726 10 0 BDAERN Cc1nnc(C(=O)N[C@H](C)[C@H]2CCCO2)s1 ZINC000183330377 180398724 /nfs/dbraw/zinc/39/87/24/180398724.db2.gz IODBSQQTWDVOAS-HTRCEHHLSA-N 0 0 241.316 1.144 10 0 BDAERN Cc1nnc(C)n1NC(=O)OC(C)(C)C ZINC000039018938 180399751 /nfs/dbraw/zinc/39/97/51/180399751.db2.gz ZLBDGHKVKKJYLY-UHFFFAOYSA-N 0 0 212.253 1.374 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@@H](C)[C@H]1CCCO1 ZINC000725266562 538094806 /nfs/dbraw/zinc/09/48/06/538094806.db2.gz OIWXWMOJCOBTQB-JGVFFNPUSA-N 0 0 239.275 1.264 10 0 BDAERN CO[C@@H](C)CCC(=O)N1CC[C@@H](CCO)C1 ZINC000163515795 350523845 /nfs/dbraw/zinc/52/38/45/350523845.db2.gz WUYVEOGFWDHTCO-QWRGUYRKSA-N 0 0 229.320 1.032 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H](CCO)C2)O1 ZINC000222394169 490635595 /nfs/dbraw/zinc/63/55/95/490635595.db2.gz HYZMLLTZQCMZMV-WOPDTQHZSA-N 0 0 241.331 1.175 10 0 BDAERN Cn1nccc1-c1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266382 538096148 /nfs/dbraw/zinc/09/61/48/538096148.db2.gz RJHYQDNPOFAVKC-UHFFFAOYSA-N 0 0 249.274 1.161 10 0 BDAERN Nc1nc2ccc(C(F)(F)F)cc2c(=O)o1 ZINC000231432430 350623445 /nfs/dbraw/zinc/62/34/45/350623445.db2.gz GWGOWYDVFKLYCG-UHFFFAOYSA-N 0 0 230.145 1.789 10 0 BDAERN COC(C)(C)c1nc(Br)no1 ZINC000230949073 350609697 /nfs/dbraw/zinc/60/96/97/350609697.db2.gz XLEFCUNEKDXMKA-UHFFFAOYSA-N 0 0 221.054 1.714 10 0 BDAERN Cc1noc(C)c1C(=O)N(CCCO)C(C)C ZINC000038099597 180463146 /nfs/dbraw/zinc/46/31/46/180463146.db2.gz FFAZRJRMUKCMIA-UHFFFAOYSA-N 0 0 240.303 1.524 10 0 BDAERN Cc1noc(C)c1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000089160543 180463895 /nfs/dbraw/zinc/46/38/95/180463895.db2.gz AYZJFYDAXFWYEE-UWVGGRQHSA-N 0 0 238.287 1.182 10 0 BDAERN CCN1CCOCC[C@H]1c1cncnc1 ZINC000616597282 350650979 /nfs/dbraw/zinc/65/09/79/350650979.db2.gz CGRSKZQQIVLVDO-NSHDSACASA-N 0 0 207.277 1.260 10 0 BDAERN CC(C)N1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616597603 350653019 /nfs/dbraw/zinc/65/30/19/350653019.db2.gz CVAAOYYZHVALQW-SNVBAGLBSA-N 0 0 209.293 1.582 10 0 BDAERN O[C@@H]1Cc2ccccc2N[C@@H]1C1CCOCC1 ZINC000725267751 538099003 /nfs/dbraw/zinc/09/90/03/538099003.db2.gz VSDPFYQEARVEMG-ZIAGYGMSSA-N 0 0 233.311 1.811 10 0 BDAERN CSc1c(N)[nH]sc1=NN(C)C ZINC000235074221 350710626 /nfs/dbraw/zinc/71/06/26/350710626.db2.gz FJXDGGXNKMBQAK-UHFFFAOYSA-N 0 0 204.324 1.336 10 0 BDAERN COC(=O)c1nc(Cl)nc(Cl)c1F ZINC000238350636 350765093 /nfs/dbraw/zinc/76/50/93/350765093.db2.gz DQJOBBWEMAVHSW-UHFFFAOYSA-N 0 0 225.006 1.709 10 0 BDAERN O[C@@H](CC1OCCO1)c1cccc(F)c1F ZINC000236520798 350738241 /nfs/dbraw/zinc/73/82/41/350738241.db2.gz KJTPWOFOPXNZMH-VIFPVBQESA-N 0 0 230.210 1.761 10 0 BDAERN CC1(C)O[C@H]2O[C@@H]3COC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000104841575 191121711 /nfs/dbraw/zinc/12/17/11/191121711.db2.gz NKZDPBSWYPINNF-RYPBNFRJSA-N 0 0 230.260 1.014 10 0 BDAERN Nc1ccc2c(c1)C[C@H](O)[C@@H]([C@@H]1CCOC1)N2 ZINC000725267915 538099313 /nfs/dbraw/zinc/09/93/13/538099313.db2.gz BYNNHGKVQXQBRO-OXHMUOHRSA-N 0 0 234.299 1.003 10 0 BDAERN COc1cccc([C@H]2COCCN2C(C)=O)c1 ZINC000616603646 350789907 /nfs/dbraw/zinc/78/99/07/350789907.db2.gz ZAMGUXZKBGCSJG-CYBMUJFWSA-N 0 0 235.283 1.615 10 0 BDAERN O=C(CCC(F)(F)F)N1C[C@@H](F)C[C@H]1CO ZINC000347441411 133834179 /nfs/dbraw/zinc/83/41/79/133834179.db2.gz VLTQEDDLKSOWDE-BQBZGAKWSA-N 0 0 243.200 1.260 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1ccncn1 ZINC000616606437 350797191 /nfs/dbraw/zinc/79/71/91/350797191.db2.gz GTXCNFDNUQGONI-SNVBAGLBSA-N 0 0 221.260 1.770 10 0 BDAERN COC(=O)N1CCC[C@@H]1c1ccncn1 ZINC000616606419 350797202 /nfs/dbraw/zinc/79/72/02/350797202.db2.gz FLRJNIWGWPHYNZ-SECBINFHSA-N 0 0 207.233 1.380 10 0 BDAERN CCOC(=O)N1CCC[C@@H]1c1conn1 ZINC000616607529 350801018 /nfs/dbraw/zinc/80/10/18/350801018.db2.gz UYQUHSIXCCBXKJ-MRVPVSSYSA-N 0 0 211.221 1.363 10 0 BDAERN CC(=O)Nc1ccccc1[C@H]1CCN(C(N)=O)C1 ZINC000616610639 350806052 /nfs/dbraw/zinc/80/60/52/350806052.db2.gz ABIAKQHHZPFXSR-JTQLQIEISA-N 0 0 247.298 1.513 10 0 BDAERN CC(=O)N1CC[C@H](c2cccc3nnccc32)C1 ZINC000616610784 350806790 /nfs/dbraw/zinc/80/67/90/350806790.db2.gz DKFSCFBSJJQBQI-NSHDSACASA-N 0 0 241.294 1.966 10 0 BDAERN COC(=O)N1CC[C@@H](OC(F)(F)F)C1 ZINC000616611140 350809868 /nfs/dbraw/zinc/80/98/68/350809868.db2.gz 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BDAERN Nc1ncn(C[C@H]2Cc3ccccc32)n1 ZINC000085574443 538543154 /nfs/dbraw/zinc/54/31/54/538543154.db2.gz RXDYNRXKIFPZAY-SECBINFHSA-N 0 0 200.245 1.200 10 0 BDAERN Cc1cc(N)nn1CCC[C@H]1CCOC1 ZINC000400544463 538527613 /nfs/dbraw/zinc/52/76/13/538527613.db2.gz LJZFTQVZJIDJHB-JTQLQIEISA-N 0 0 209.293 1.421 10 0 BDAERN COC(=O)[C@H]1OC12Cc1ccccc1C2 ZINC000084324199 538530237 /nfs/dbraw/zinc/53/02/37/538530237.db2.gz MBTCKWSKACBXST-SNVBAGLBSA-N 0 0 204.225 1.096 10 0 BDAERN Cc1nn2c3c(c(=O)[nH]c2c1C)CCC3 ZINC000129417171 538573889 /nfs/dbraw/zinc/57/38/89/538573889.db2.gz YXCIIVDAEQEEDL-UHFFFAOYSA-N 0 0 203.245 1.128 10 0 BDAERN COCC(=O)C1=C(O)CC[C@H](C(C)C)C1 ZINC000132385069 538597319 /nfs/dbraw/zinc/59/73/19/538597319.db2.gz NVQQLVXDPHHZTQ-UWVGGRQHSA-N 0 0 212.289 1.843 10 0 BDAERN CCc1nn(CCCCO)c(CC)c1N ZINC000132671113 538600831 /nfs/dbraw/zinc/60/08/31/538600831.db2.gz JXBGPPMDFVRWIE-UHFFFAOYSA-N 0 0 211.309 1.363 10 0 BDAERN O=C1NCCC[C@@H]1Cc1ccc(CO)cc1 ZINC000133745040 538601821 /nfs/dbraw/zinc/60/18/21/538601821.db2.gz SCJGQTFXFFWUTO-GFCCVEGCSA-N 0 0 219.284 1.248 10 0 BDAERN CCN(CC)C(=S)SCOC(C)=O ZINC000388623815 356741511 /nfs/dbraw/zinc/74/15/11/356741511.db2.gz GEMJKZDMCBLNGI-UHFFFAOYSA-N 0 0 221.347 1.867 10 0 BDAERN O=C1NCCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000133807929 538606558 /nfs/dbraw/zinc/60/65/58/538606558.db2.gz OBLFVZAWRPLLRE-NEPJUHHUSA-N 0 0 219.284 1.636 10 0 BDAERN CC(C)(C)OC(=O)NCC(=O)C1CCC1 ZINC000095644738 538610604 /nfs/dbraw/zinc/61/06/04/538610604.db2.gz PJSOKTVHVDWKTG-UHFFFAOYSA-N 0 0 213.277 1.880 10 0 BDAERN Cl/C=C/CN1CCO[C@H]2CCC[C@@H]21 ZINC000054344998 363568903 /nfs/dbraw/zinc/56/89/03/363568903.db2.gz PBXQQQSRYQSHML-PSJTYZLDSA-N 0 0 201.697 1.992 10 0 BDAERN CCOc1cc(Br)nc(C)n1 ZINC000160423268 356962452 /nfs/dbraw/zinc/96/24/52/356962452.db2.gz NFMQTNYDBFIBHI-UHFFFAOYSA-N 0 0 217.066 1.946 10 0 BDAERN CCC[C@H]1C[C@H]1Nc1nccnc1OCC ZINC000390563078 357105108 /nfs/dbraw/zinc/10/51/08/357105108.db2.gz SLQUNQLWYULSGO-VHSXEESVSA-N 0 0 221.304 1.898 10 0 BDAERN COC(=O)c1cccc(Cl)c1C(=O)OC ZINC000001691202 357156747 /nfs/dbraw/zinc/15/67/47/357156747.db2.gz KOKARLQQVBKCKH-UHFFFAOYSA-N 0 0 228.631 1.913 10 0 BDAERN C[C@@H](NN)c1cncc(Br)c1 ZINC000161776674 357167601 /nfs/dbraw/zinc/16/76/01/357167601.db2.gz CEWGCWJHFCPKDK-RXMQYKEDSA-N 0 0 216.082 1.368 10 0 BDAERN Cc1nc(C[C@H](O)c2cnsn2)cs1 ZINC000160610629 357123804 /nfs/dbraw/zinc/12/38/04/357123804.db2.gz MGJQNXSUECHMLT-QMMMGPOBSA-N 0 0 227.314 1.579 10 0 BDAERN C=CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000035348179 357193038 /nfs/dbraw/zinc/19/30/38/357193038.db2.gz PZIKRBJMEYVZCY-UHFFFAOYSA-N 0 0 246.309 1.007 10 0 BDAERN Cc1csc(N2CCCC[C@@H]2CO)n1 ZINC000040452790 357239849 /nfs/dbraw/zinc/23/98/49/357239849.db2.gz CGGWZJGKAURPHS-SECBINFHSA-N 0 0 212.318 1.803 10 0 BDAERN CC(C)(C)NC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000157370145 538822486 /nfs/dbraw/zinc/82/24/86/538822486.db2.gz KDCROYDSLZPSJM-NXEZZACHSA-N 0 0 228.336 1.635 10 0 BDAERN Cc1nc(C(=O)c2cncn2C)cs1 ZINC000217336083 357260012 /nfs/dbraw/zinc/26/00/12/357260012.db2.gz FWGHKAQUKXBGFD-UHFFFAOYSA-N 0 0 207.258 1.416 10 0 BDAERN OCc1noc([C@@H]2CCCCS2)n1 ZINC000168859036 357367215 /nfs/dbraw/zinc/36/72/15/357367215.db2.gz SGCLAHKLPIFZIW-LURJTMIESA-N 0 0 200.263 1.520 10 0 BDAERN COCCOCCN(C)C(=O)OC(C)C ZINC000379985393 357463628 /nfs/dbraw/zinc/46/36/28/357463628.db2.gz UUEYYNBBXBPMQQ-UHFFFAOYSA-N 0 0 219.281 1.126 10 0 BDAERN CCOC(=O)c1ccnc([C@@H]2CCSC2)n1 ZINC000261144832 538858347 /nfs/dbraw/zinc/85/83/47/538858347.db2.gz QSTGUVYCJMZQEW-MRVPVSSYSA-N 0 0 238.312 1.874 10 0 BDAERN COC(C)(C)CNC(=O)[C@@H]1CCCO[C@H]1C ZINC000188290129 357537790 /nfs/dbraw/zinc/53/77/90/357537790.db2.gz XBHVQDFRVBJZOY-VHSXEESVSA-N 0 0 229.320 1.343 10 0 BDAERN Cc1cnc([C@H](C)NCCC(=O)N(C)C)o1 ZINC000230646850 357543668 /nfs/dbraw/zinc/54/36/68/357543668.db2.gz UHPWKLISVFYRAT-VIFPVBQESA-N 0 0 225.292 1.112 10 0 BDAERN Cc1cnc([C@@H](C)N[C@H](C)C(=O)NC2CC2)o1 ZINC000230647494 357544095 /nfs/dbraw/zinc/54/40/95/357544095.db2.gz YUYNMTWCBNCMQV-RKDXNWHRSA-N 0 0 237.303 1.301 10 0 BDAERN Cc1noc([C@@H]2COCCN2Cc2ccco2)n1 ZINC000188469580 357554970 /nfs/dbraw/zinc/55/49/70/357554970.db2.gz FLZLIXFILVKRJS-NSHDSACASA-N 0 0 249.270 1.545 10 0 BDAERN CCCCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188926924 357590087 /nfs/dbraw/zinc/59/00/87/357590087.db2.gz UVWANVHFBXATJI-SNVBAGLBSA-N 0 0 226.320 1.304 10 0 BDAERN Cc1cc(N2CCN(Cc3cc[nH]c3)CC2)n[nH]1 ZINC000189016233 357600721 /nfs/dbraw/zinc/60/07/21/357600721.db2.gz TZKNWYCWXNJBLO-UHFFFAOYSA-N 0 0 245.330 1.368 10 0 BDAERN Cn1cc([C@@H]2CCN(C(=O)OCC3CC3)C2)cn1 ZINC000189626336 357650977 /nfs/dbraw/zinc/65/09/77/357650977.db2.gz JULJHGGTARXYHC-LLVKDONJSA-N 0 0 249.314 1.756 10 0 BDAERN O=C(CC1CC1)N[C@@H]1CC[C@@]2(CO)C[C@@H]12 ZINC000685947167 538888778 /nfs/dbraw/zinc/88/87/78/538888778.db2.gz SGTSVIWJSDKHSE-UMNHJUIQSA-N 0 0 209.289 1.064 10 0 BDAERN CCN(CC(N)=O)C(=O)C[C@H](C)C(C)C ZINC000189726210 357666090 /nfs/dbraw/zinc/66/60/90/357666090.db2.gz ODPLSWAZPQYSRO-VIFPVBQESA-N 0 0 214.309 1.002 10 0 BDAERN FC(F)CN1C(=S)N=NC1c1cncnc1 ZINC000685949944 538893380 /nfs/dbraw/zinc/89/33/80/538893380.db2.gz KDXKRFYPPVIKRT-UHFFFAOYSA-N 0 0 243.242 1.289 10 0 BDAERN CC(C)=CC(=O)N1CCN(c2cc(C)[nH]n2)CC1 ZINC000189764630 357668510 /nfs/dbraw/zinc/66/85/10/357668510.db2.gz TWBZGHYGRSFLEZ-UHFFFAOYSA-N 0 0 248.330 1.333 10 0 BDAERN CC[C@]1(C)C[C@H]1C(=O)N1CCCN(C)C(=O)C1 ZINC000189804071 357672231 /nfs/dbraw/zinc/67/22/31/357672231.db2.gz PWPSCLDZKVWOJY-GXFFZTMASA-N 0 0 238.331 1.113 10 0 BDAERN CCOc1ccc2c(c1)O[C@H](C(=O)OC)C2 ZINC000685951677 538895200 /nfs/dbraw/zinc/89/52/00/538895200.db2.gz FHDAMBDPSKBRML-NSHDSACASA-N 0 0 222.240 1.562 10 0 BDAERN COC(=O)[C@H]1Cc2cc(F)c(F)cc2O1 ZINC000685951806 538895329 /nfs/dbraw/zinc/89/53/29/538895329.db2.gz FVIHSTINUMUFTC-SECBINFHSA-N 0 0 214.167 1.441 10 0 BDAERN COC(=O)[C@H]1Cc2cc(Cl)c(F)cc2O1 ZINC000685951812 538895420 /nfs/dbraw/zinc/89/54/20/538895420.db2.gz GAZFWBLLJVISSV-SECBINFHSA-N 0 0 230.622 1.956 10 0 BDAERN CCOc1cc(NCCn2cc(C)cn2)ncn1 ZINC000231816261 357635854 /nfs/dbraw/zinc/63/58/54/357635854.db2.gz YEXRNWGNOBQCCG-UHFFFAOYSA-N 0 0 247.302 1.492 10 0 BDAERN COC(=O)C(C(=O)OC)[C@@H]1C=CCCC1 ZINC000038271873 357711788 /nfs/dbraw/zinc/71/17/88/357711788.db2.gz VGBZQJBOIIWNQG-MRVPVSSYSA-N 0 0 212.245 1.305 10 0 BDAERN NC(=O)c1cc(Oc2ccc(O)cc2)ccn1 ZINC000037674484 181292163 /nfs/dbraw/zinc/29/21/63/181292163.db2.gz LARCBSXSJRHKIQ-UHFFFAOYSA-N 0 0 230.223 1.678 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)NC1CCC(O)CC1 ZINC000190401876 357706288 /nfs/dbraw/zinc/70/62/88/357706288.db2.gz NETSMWLCJJUJPI-XKGSQUFQSA-N 0 0 241.331 1.221 10 0 BDAERN CCCOCC(=O)N[C@@H]1CCCCC[C@@H]1O ZINC000233218916 357708779 /nfs/dbraw/zinc/70/87/79/357708779.db2.gz SSVLWXZKUOIEJU-MNOVXSKESA-N 0 0 229.320 1.223 10 0 BDAERN CCn1cc([C@@H]2CN(CC(C)C)CCO2)cn1 ZINC000191714968 357790066 /nfs/dbraw/zinc/79/00/66/357790066.db2.gz GEMGKJYSKFVFSS-ZDUSSCGKSA-N 0 0 237.347 1.932 10 0 BDAERN CC(C)c1nc([C@@H]2CCCN2C[C@@H](C)O)no1 ZINC000192974967 357861821 /nfs/dbraw/zinc/86/18/21/357861821.db2.gz ADKGBMDQKNNQHZ-ZJUUUORDSA-N 0 0 239.319 1.711 10 0 BDAERN CCC(=O)N1CCCc2c(N)cccc21 ZINC000168603636 134231273 /nfs/dbraw/zinc/23/12/73/134231273.db2.gz KXGKRIQFRMRPEZ-UHFFFAOYSA-N 0 0 204.273 1.958 10 0 BDAERN CC(C)CC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077205654 535379161 /nfs/dbraw/zinc/37/91/61/535379161.db2.gz WLJYVNFTLWFANB-QWRGUYRKSA-N 0 0 213.321 1.700 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)Nc1cnc(C2CC2)nc1 ZINC000103238663 358017614 /nfs/dbraw/zinc/01/76/14/358017614.db2.gz BYECGRUPPQVCGY-XCBNKYQSSA-N 0 0 232.287 1.884 10 0 BDAERN CC1CC(C(=O)NCCC(C)(C)CO)C1 ZINC000584571893 358073419 /nfs/dbraw/zinc/07/34/19/358073419.db2.gz VCVZQFDLLSMWQY-UHFFFAOYSA-N 0 0 213.321 1.557 10 0 BDAERN COc1cccc2cccc(O)c(=O)c21 ZINC000584640249 358125929 /nfs/dbraw/zinc/12/59/29/358125929.db2.gz UKSWZSYCOFIXSC-UHFFFAOYSA-N 0 0 202.209 1.914 10 0 BDAERN NC(=O)[C@@H]1CC12C1CC3CC(C1)CC2C3 ZINC000038866901 358210222 /nfs/dbraw/zinc/21/02/22/358210222.db2.gz PGKIHSCWTMJLTM-WQJBQHQGSA-N 0 0 205.301 1.934 10 0 BDAERN Nc1cc(=O)[nH]c(C23CC4CC(CC(C4)C2)C3)n1 ZINC000039188829 358219238 /nfs/dbraw/zinc/21/92/38/358219238.db2.gz JQNAXIGORQXPED-UHFFFAOYSA-N 0 0 245.326 1.820 10 0 BDAERN COc1ccc2c(c1OC)C[C@H](NC(C)=O)C2 ZINC000584590906 358249086 /nfs/dbraw/zinc/24/90/86/358249086.db2.gz QHMMGGPFFPHTBL-SNVBAGLBSA-N 0 0 235.283 1.307 10 0 BDAERN COC(=O)N1CC(=N)NC(Cl)=C1Cl ZINC000584612862 358276537 /nfs/dbraw/zinc/27/65/37/358276537.db2.gz OYKQQAQJOLROFJ-UHFFFAOYSA-N 0 0 224.047 1.239 10 0 BDAERN O=C1NCCc2cc(OC(F)(F)F)ccc21 ZINC000584613069 358277070 /nfs/dbraw/zinc/27/70/70/358277070.db2.gz WHIBQGYOMLSQHN-UHFFFAOYSA-N 0 0 231.173 1.871 10 0 BDAERN NC(=O)c1ccc(-c2cnccc2Cl)[nH]c1=O ZINC000584613234 358277129 /nfs/dbraw/zinc/27/71/29/358277129.db2.gz RHBGETWWKVSVQG-UHFFFAOYSA-N 0 0 249.657 1.602 10 0 BDAERN CO[C@@H](C)c1ccc([C@H](O)CCCO)o1 ZINC000584613324 358277587 /nfs/dbraw/zinc/27/75/87/358277587.db2.gz CKINNLFLFITHPB-DTWKUNHWSA-N 0 0 214.261 1.793 10 0 BDAERN C[C@@H]1CCC(=O)N1c1ccc2c(c1)OCO2 ZINC000584613783 358278018 /nfs/dbraw/zinc/27/80/18/358278018.db2.gz IDHVQMFRQMRZLB-MRVPVSSYSA-N 0 0 219.240 1.931 10 0 BDAERN COC(=O)c1cccc(C2C(=O)CCCC2=O)c1 ZINC000584597219 358254407 /nfs/dbraw/zinc/25/44/07/358254407.db2.gz LTOZZBBTELIDER-UHFFFAOYSA-N 0 0 246.262 1.879 10 0 BDAERN C[C@@]1(O)CC[C@@H](c2cnc(N)cn2)CC1 ZINC000584601528 358258860 /nfs/dbraw/zinc/25/88/60/358258860.db2.gz WHLXDOVRLUVJDH-JLIMDTESSA-N 0 0 207.277 1.467 10 0 BDAERN CCOP(=O)(OCC)[C@@](N)(OC)C(F)F ZINC000584602043 358259535 /nfs/dbraw/zinc/25/95/35/358259535.db2.gz KSWXFYDNXLGIGW-ZETCQYMHSA-N 0 0 247.178 1.777 10 0 BDAERN CCOC(=O)[C@@]1(C)CC2(CCC1=O)OCCO2 ZINC000584604461 358263142 /nfs/dbraw/zinc/26/31/42/358263142.db2.gz GLDHOXZEWYBZLV-NSHDSACASA-N 0 0 242.271 1.052 10 0 BDAERN COC(=O)C[C@H]1CCC[C@@H](C(C)=O)O1 ZINC000584606857 358266452 /nfs/dbraw/zinc/26/64/52/358266452.db2.gz FDUYCXSSTHZHML-BDAKNGLRSA-N 0 0 200.234 1.076 10 0 BDAERN COC(=O)c1[nH]cc2cc(OC)c(OC)cc21 ZINC000584606967 358266538 /nfs/dbraw/zinc/26/65/38/358266538.db2.gz MIORQJNVPSKVCK-UHFFFAOYSA-N 0 0 235.239 1.972 10 0 BDAERN COC(=O)c1cc(=O)oc2c(OC)cccc12 ZINC000584607027 358267329 /nfs/dbraw/zinc/26/73/29/358267329.db2.gz LWLVAUGPLIWREQ-UHFFFAOYSA-N 0 0 234.207 1.588 10 0 BDAERN Cc1cc(C)cc(C(=O)OCn2cncn2)c1 ZINC000584607344 358268201 /nfs/dbraw/zinc/26/82/01/358268201.db2.gz WKRSDHUHJWWBJD-UHFFFAOYSA-N 0 0 231.255 1.709 10 0 BDAERN COc1cc(C(=O)c2cncn2C)ccn1 ZINC000584608055 358268321 /nfs/dbraw/zinc/26/83/21/358268321.db2.gz JQBPBUGHHKMQAS-UHFFFAOYSA-N 0 0 217.228 1.055 10 0 BDAERN COCCOCOC(=O)c1ccc(OC)cc1 ZINC000584608089 358268492 /nfs/dbraw/zinc/26/84/92/358268492.db2.gz NVWUJRBFQNZRDW-UHFFFAOYSA-N 0 0 240.255 1.473 10 0 BDAERN CC1=C(N)[C@@H](c2ccc(C)cc2)OC1=O ZINC000584610565 358273810 /nfs/dbraw/zinc/27/38/10/358273810.db2.gz JNQTXWPJKWQNFO-LLVKDONJSA-N 0 0 203.241 1.826 10 0 BDAERN C[C@@H]1S/C(=C\C(=O)Nc2ccccc2)NC1=O ZINC000584611043 358274872 /nfs/dbraw/zinc/27/48/72/358274872.db2.gz BLHLPGZTRWRXPD-CLUBXZQOSA-N 0 0 248.307 1.718 10 0 BDAERN C[Si](C)(C)CCOCOn1cc(C=O)cn1 ZINC000584619460 358286094 /nfs/dbraw/zinc/28/60/94/358286094.db2.gz POKQIBYPNZKYQB-UHFFFAOYSA-N 0 0 242.351 1.437 10 0 BDAERN Cc1cc(C(=O)N2CCSC2)c(=O)[nH]c1C ZINC000584622038 358290181 /nfs/dbraw/zinc/29/01/81/358290181.db2.gz LYBXKXMOHIQYQL-UHFFFAOYSA-N 0 0 238.312 1.551 10 0 BDAERN Oc1c(P)ccc2c(O)c(P)ccc12 ZINC000584624294 358292452 /nfs/dbraw/zinc/29/24/52/358292452.db2.gz SNBUMZJMKOLLRT-UHFFFAOYSA-N 0 0 224.136 1.252 10 0 BDAERN C[C@H]1CCC[C@@H]1C(=O)NCC(C)(C)CO ZINC000230171172 491127911 /nfs/dbraw/zinc/12/79/11/491127911.db2.gz JGEJQEKKKIQAAP-UWVGGRQHSA-N 0 0 213.321 1.557 10 0 BDAERN Nc1ncc(Br)nc1C1CC1 ZINC000584628536 358298071 /nfs/dbraw/zinc/29/80/71/358298071.db2.gz MXVFWKKPWINLDU-UHFFFAOYSA-N 0 0 214.066 1.699 10 0 BDAERN 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233.065 1.725 10 0 BDAERN Nc1nc2[nH]ccc2c(Br)n1 ZINC000040448450 181778684 /nfs/dbraw/zinc/77/86/84/181778684.db2.gz LNHBUZIEWGLSMI-UHFFFAOYSA-N 0 0 213.038 1.303 10 0 BDAERN COC(=O)c1cc(F)c2c(c1)CCCN2 ZINC000215592588 371594140 /nfs/dbraw/zinc/59/41/40/371594140.db2.gz KWOXZSWZJCPREE-UHFFFAOYSA-N 0 0 209.220 1.970 10 0 BDAERN CC(C)(C)[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000131383744 371597535 /nfs/dbraw/zinc/59/75/35/371597535.db2.gz XJQQSSCTMVPPTC-NXEZZACHSA-N 0 0 238.331 1.017 10 0 BDAERN c1ccc2c(c1)ccnc2[C@H]1COCCN1 ZINC000215733049 371623357 /nfs/dbraw/zinc/62/33/57/371623357.db2.gz IIOLIAFNTUMXEB-GFCCVEGCSA-N 0 0 214.268 1.896 10 0 BDAERN C[C@@H](Nc1cc(F)cc(Cl)c1)C(N)=O ZINC000230008453 371632634 /nfs/dbraw/zinc/63/26/34/371632634.db2.gz MAYHSJLINSIMAM-RXMQYKEDSA-N 0 0 216.643 1.765 10 0 BDAERN Nc1nc(Cl)nc(-c2ccccc2F)n1 ZINC000072192353 181783358 /nfs/dbraw/zinc/78/33/58/181783358.db2.gz MDDKDGVPMCJHRF-UHFFFAOYSA-N 0 0 224.626 1.913 10 0 BDAERN CS[C@H]1CCC[C@H]1NC(=O)C(F)F 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COc1ccc(N)c(SC2COC2)n1 ZINC000227778439 371936129 /nfs/dbraw/zinc/93/61/29/371936129.db2.gz VRVXNEAWDOGEGM-UHFFFAOYSA-N 0 0 212.274 1.163 10 0 BDAERN C[C@@H]([N@@H+]1CC[C@](C)(C(=O)[O-])C1)C1(C)CC1 ZINC000227577235 371897011 /nfs/dbraw/zinc/89/70/11/371897011.db2.gz KRYBVFYXSJHVET-SKDRFNHKSA-N 0 0 211.305 1.972 10 0 BDAERN Cc1nnc(NCc2cncs2)s1 ZINC000162987434 371903584 /nfs/dbraw/zinc/90/35/84/371903584.db2.gz OBKZNXPQGMYYPB-UHFFFAOYSA-N 0 0 212.303 1.915 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)NCC1CCC(O)CC1 ZINC000227609854 371904311 /nfs/dbraw/zinc/90/43/11/371904311.db2.gz JTYSIRAFXFWIRQ-YYJSSNLHSA-N 0 0 241.331 1.079 10 0 BDAERN C[C@H]1CCN(C(=O)CC(=O)N(C)C)C[C@@H](C)C1 ZINC000163001164 371907627 /nfs/dbraw/zinc/90/76/27/371907627.db2.gz FQXXBHOJXCTMEF-QWRGUYRKSA-N 0 0 240.347 1.359 10 0 BDAERN Nc1cc(Sc2nncs2)ccn1 ZINC000227672928 371919789 /nfs/dbraw/zinc/91/97/89/371919789.db2.gz FXWGCWIDKNAXLM-UHFFFAOYSA-N 0 0 210.287 1.667 10 0 BDAERN Cc1cnccc1C(=O)c1ccnn1C ZINC000132788556 371923646 /nfs/dbraw/zinc/92/36/46/371923646.db2.gz RPJZCACCRRACEL-UHFFFAOYSA-N 0 0 201.229 1.355 10 0 BDAERN C[C@@](O)(CO)c1ccc(F)c(Cl)c1 ZINC000132823939 371929703 /nfs/dbraw/zinc/92/97/03/371929703.db2.gz PGXMAAOBTSSQNW-SECBINFHSA-N 0 0 204.628 1.679 10 0 BDAERN O=C1NC(=S)N[C@H]1c1ccsc1Cl ZINC000306242253 372003096 /nfs/dbraw/zinc/00/30/96/372003096.db2.gz ABGMMKGJZPHSGQ-BYPYZUCNSA-N 0 0 232.717 1.858 10 0 BDAERN C[C@@H](O)c1scnc1Br ZINC000231304168 372015810 /nfs/dbraw/zinc/01/58/10/372015810.db2.gz IMAJHOAYZBXNBM-GSVOUGTGSA-N 0 0 208.080 1.959 10 0 BDAERN CC1(C)CCC2(CC1)NC(=S)NC2=O ZINC000133279267 372016843 /nfs/dbraw/zinc/01/68/43/372016843.db2.gz WQYRCNYSDWBKNN-UHFFFAOYSA-N 0 0 212.318 1.741 10 0 BDAERN CN1CCO[C@@H]([C@@H](O)c2ccsc2)C1 ZINC000217832517 372017670 /nfs/dbraw/zinc/01/76/70/372017670.db2.gz FPXSIVGGAIOIGR-ZJUUUORDSA-N 0 0 213.302 1.112 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)OC(C)(C)C ZINC000133492162 372061288 /nfs/dbraw/zinc/06/12/88/372061288.db2.gz 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/nfs/dbraw/zinc/24/22/29/169242229.db2.gz DMSCKWBPHHFMPC-MRVPVSSYSA-N 0 0 239.294 1.735 10 0 BDAERN CCCNC(=O)[C@H](C)n1nc(C)c(N)c1C ZINC000020420539 169248205 /nfs/dbraw/zinc/24/82/05/169248205.db2.gz BSLUDDQQUCRAKL-VIFPVBQESA-N 0 0 224.308 1.169 10 0 BDAERN CCCNC(=O)c1nc(C(C)C)ncc1NC ZINC000050724341 169253363 /nfs/dbraw/zinc/25/33/63/169253363.db2.gz RJMCNXZCTVNRNF-UHFFFAOYSA-N 0 0 236.319 1.782 10 0 BDAERN c1ccc(CCNN2CCCOCCC2)cc1 ZINC000033891485 183392679 /nfs/dbraw/zinc/39/26/79/183392679.db2.gz KZDGERVBEDBZPW-UHFFFAOYSA-N 0 0 234.343 1.846 10 0 BDAERN CCCNS(=O)(=O)c1cc(N)ccc1F ZINC000037052567 169272157 /nfs/dbraw/zinc/27/21/57/169272157.db2.gz UUVMXHWITGTTBD-UHFFFAOYSA-N 0 0 232.280 1.096 10 0 BDAERN CCC[NH2+][C@@H](CCOC[C@H]1CCCO1)C(=O)[O-] ZINC000062543415 169277734 /nfs/dbraw/zinc/27/77/34/169277734.db2.gz ATGRZLMBVTWDQM-MNOVXSKESA-N 0 0 245.319 1.025 10 0 BDAERN CCC[NH2+][C@@]1(c2nccs2)CCN(C)C1 ZINC000061991873 169283610 /nfs/dbraw/zinc/28/36/10/169283610.db2.gz 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CCCNc1cccc(-c2nnnn2C)c1 ZINC000036974026 169295173 /nfs/dbraw/zinc/29/51/73/169295173.db2.gz GWCHFMWZKPZKBP-UHFFFAOYSA-N 0 0 217.276 1.699 10 0 BDAERN CCCOc1ccc([C@H](C[NH3+])C(=O)[O-])cc1 ZINC000257353432 169322670 /nfs/dbraw/zinc/32/26/70/169322670.db2.gz RCBHKNNOLUAOON-NSHDSACASA-N 0 0 223.272 1.602 10 0 BDAERN CCCS(=O)(=O)c1c(N)ccc(F)c1F ZINC000053162642 169334140 /nfs/dbraw/zinc/33/41/40/169334140.db2.gz VGIKMOFFNZYVRN-UHFFFAOYSA-N 0 0 235.255 1.731 10 0 BDAERN CCCS(=O)(=O)c1ccc(NC)cc1 ZINC000035348331 169334908 /nfs/dbraw/zinc/33/49/08/169334908.db2.gz AVOLCEYZTVQMJF-UHFFFAOYSA-N 0 0 213.302 1.912 10 0 BDAERN CCC[C@@H](C)[N@H+](C)CCn1cc(C(=O)[O-])nn1 ZINC000036791143 169364738 /nfs/dbraw/zinc/36/47/38/169364738.db2.gz QKMLOOJMQLOCDE-SECBINFHSA-N 0 0 240.307 1.097 10 0 BDAERN c1cc(CNc2ccc3nccnc3c2)n[nH]1 ZINC000037773196 183487463 /nfs/dbraw/zinc/48/74/63/183487463.db2.gz MPZGXSLYQLHYGC-UHFFFAOYSA-N 0 0 225.255 1.965 10 0 BDAERN CCC[C@@H](C)N(C)C(=O)[C@@]1(OC)CCOC1 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/nfs/dbraw/zinc/08/59/01/388085901.db2.gz ZGSNUVPKOHJUGS-UHFFFAOYSA-N 0 0 237.351 1.874 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1COc2ccccc21 ZINC000170813963 388108396 /nfs/dbraw/zinc/10/83/96/388108396.db2.gz ONWPYOGOXUJXSZ-DVVUODLYSA-N 0 0 232.283 1.828 10 0 BDAERN CC(C)[C@H](C)NS(=O)(=O)CC1CCOCC1 ZINC000172968991 388177707 /nfs/dbraw/zinc/17/77/07/388177707.db2.gz JOHHUCKJWOAJAR-JTQLQIEISA-N 0 0 249.376 1.377 10 0 BDAERN Cc1cc(C(=O)N2[C@H](C)COC[C@@H]2C)ns1 ZINC000277557616 177770840 /nfs/dbraw/zinc/77/08/40/177770840.db2.gz IETXPMYPZHUHJS-OCAPTIKFSA-N 0 0 240.328 1.701 10 0 BDAERN Cc1cc(C(=O)N[C@H]2CCO[C@H]2C)cc(=O)[nH]1 ZINC000152622551 388253371 /nfs/dbraw/zinc/25/33/71/388253371.db2.gz GSEATGXUNOGVGU-WPRPVWTQSA-N 0 0 236.271 1.003 10 0 BDAERN Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)co1 ZINC000186907476 177769123 /nfs/dbraw/zinc/76/91/23/177769123.db2.gz YXBPIFZCMPKIQC-NXEZZACHSA-N 0 0 223.272 1.837 10 0 BDAERN CO[C@H](C)CN1CCC[C@H]1c1noc(C)n1 ZINC000371694000 388361084 /nfs/dbraw/zinc/36/10/84/388361084.db2.gz AFOCGJBNZZBXFE-SCZZXKLOSA-N 0 0 225.292 1.550 10 0 BDAERN Cc1cnc(C(=O)N[C@@H]2CCC[C@]2(C)CO)cn1 ZINC000305096039 388365177 /nfs/dbraw/zinc/36/51/77/388365177.db2.gz SMTHDHWOINRMLH-DGCLKSJQSA-N 0 0 249.314 1.066 10 0 BDAERN C[C@H]1CCC[C@@H](C(=O)Cn2cncn2)C1 ZINC000306860672 388387911 /nfs/dbraw/zinc/38/79/11/388387911.db2.gz DVPLQSAVPPOABJ-VHSXEESVSA-N 0 0 207.277 1.674 10 0 BDAERN C[C@@H]1[C@@H](c2ccsc2)NCC[S@]1=O ZINC000307199772 388389627 /nfs/dbraw/zinc/38/96/27/388389627.db2.gz BMKVWSHFSSDLMA-BZTNIEFMSA-N 0 0 215.343 1.530 10 0 BDAERN CC(C)(C)CC(=O)NC[C@H](O)C(C)(C)C ZINC000238144047 388400068 /nfs/dbraw/zinc/40/00/68/388400068.db2.gz DTTUUMFMEXGIMU-VIFPVBQESA-N 0 0 215.337 1.946 10 0 BDAERN COc1ccc(CN2CC=CCC2=O)cc1 ZINC000521396141 256679245 /nfs/dbraw/zinc/67/92/45/256679245.db2.gz LZXOYVHGMGGNRO-UHFFFAOYSA-N 0 0 217.268 1.984 10 0 BDAERN Cc1nn(C)cc1[C@H](C)NC(=O)N[C@H]1C[C@H]1C ZINC000246251854 388441446 /nfs/dbraw/zinc/44/14/46/388441446.db2.gz ZVYZCJMQTZDHHN-FYBVGQRMSA-N 0 0 236.319 1.497 10 0 BDAERN CC[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)C(C)(C)O ZINC000394024946 388449291 /nfs/dbraw/zinc/44/92/91/388449291.db2.gz SLBNOOAIZNDSRI-LPEHRKFASA-N 0 0 229.320 1.077 10 0 BDAERN CC(C)[C@H](C)NC(=O)N[C@H]1CCCC[C@H]1O ZINC000303411126 388452388 /nfs/dbraw/zinc/45/23/88/388452388.db2.gz WUSXJKIERMHSEC-GARJFASQSA-N 0 0 228.336 1.634 10 0 BDAERN CC(C)OCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000194214849 388480872 /nfs/dbraw/zinc/48/08/72/388480872.db2.gz DKZQDSUEFPCSGL-QWRGUYRKSA-N 0 0 237.299 1.363 10 0 BDAERN Nc1cc(N2CCC(F)CC2)sn1 ZINC000575515896 388473834 /nfs/dbraw/zinc/47/38/34/388473834.db2.gz VPAPFQPMYVYZBB-UHFFFAOYSA-N 0 0 201.270 1.664 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)c1ccnc(F)c1 ZINC000134251388 388475071 /nfs/dbraw/zinc/47/50/71/388475071.db2.gz SBKBLVZQSIWLSE-IONNQARKSA-N 0 0 224.235 1.128 10 0 BDAERN C[C@@H]1OCC[C@H]1Nc1ccnc2cccnc21 ZINC000338694743 388477142 /nfs/dbraw/zinc/47/71/42/388477142.db2.gz PDCAYGJIVJNWQB-VHSXEESVSA-N 0 0 229.283 1.641 10 0 BDAERN Cc1cc(C)nc(N[C@H]2CCO[C@@H]2C)n1 ZINC000134571402 388477149 /nfs/dbraw/zinc/47/71/49/388477149.db2.gz BBKQOHUTMGYRBJ-ZJUUUORDSA-N 0 0 207.277 1.683 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(Cl)nn1 ZINC000134539065 388477472 /nfs/dbraw/zinc/47/74/72/388477472.db2.gz UPFBNXHHSVOLPT-BQBZGAKWSA-N 0 0 241.678 1.037 10 0 BDAERN COc1ccc2c(c1)nc(N1CCCC1)[nH]c2=O ZINC000142148735 388412854 /nfs/dbraw/zinc/41/28/54/388412854.db2.gz YZIFMEUJJJXPDE-UHFFFAOYSA-N 0 0 245.282 1.944 10 0 BDAERN C[C@H]1[C@H](O)CCCN1C(=O)c1ccccc1F ZINC000295997113 388417437 /nfs/dbraw/zinc/41/74/37/388417437.db2.gz JQVSJZYSYNDYGJ-JOYOIKCWSA-N 0 0 237.274 1.811 10 0 BDAERN C[C@@H]1C[C@H]1NC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000245840065 388431667 /nfs/dbraw/zinc/43/16/67/388431667.db2.gz FTEPOPPAKNIZTQ-JLLWLGSASA-N 0 0 248.330 1.675 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)NCC(C)(C)C(C)(C)O ZINC000393579831 388434312 /nfs/dbraw/zinc/43/43/12/388434312.db2.gz FXPDMXKHVYIOEZ-ZJUUUORDSA-N 0 0 243.347 1.325 10 0 BDAERN Cc1cccc(-c2cc3c(=O)[nH]ccn3n2)c1 ZINC000070459048 388437102 /nfs/dbraw/zinc/43/71/02/388437102.db2.gz XJKYSKKKPHJLBM-UHFFFAOYSA-N 0 0 225.251 1.998 10 0 BDAERN O=c1[nH]ncn2nc(-c3cc(F)cc(F)c3)cc12 ZINC000070459470 388437348 /nfs/dbraw/zinc/43/73/48/388437348.db2.gz LZQFZIJRHXCRDD-UHFFFAOYSA-N 0 0 248.192 1.363 10 0 BDAERN CCN(CC(C)C)C(=O)[C@@]1(OC)CCOC1 ZINC000355318294 388546157 /nfs/dbraw/zinc/54/61/57/388546157.db2.gz QFZJHTRFRGFEPS-GFCCVEGCSA-N 0 0 229.320 1.296 10 0 BDAERN O=C(/C=C\c1cccnc1)N1CC[C@@H](CCO)C1 ZINC000310598527 388485916 /nfs/dbraw/zinc/48/59/16/388485916.db2.gz BTWBORGGPNXDGD-SCOBNMCVSA-N 0 0 246.310 1.326 10 0 BDAERN CC[C@]1(C)CN(C(=O)[C@@H](C)COC)CCO1 ZINC000135305239 388490109 /nfs/dbraw/zinc/49/01/09/388490109.db2.gz WGEMKWIQKRXELB-CMPLNLGQSA-N 0 0 229.320 1.296 10 0 BDAERN CC[C@H](Nc1cc(C(C)(C)C)ncn1)C(N)=O ZINC000379223580 388600124 /nfs/dbraw/zinc/60/01/24/388600124.db2.gz LCTSLBZTIDQMBG-QMMMGPOBSA-N 0 0 236.319 1.450 10 0 BDAERN CC(F)(F)C(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000367962280 388566935 /nfs/dbraw/zinc/56/69/35/388566935.db2.gz LFEYAJIZWBVCBV-CABZTGNLSA-N 0 0 247.285 1.795 10 0 BDAERN O=C([O-])[C@@H]1[NH2+]CCc2[nH]c3ccccc3c21 ZINC000075626361 388575291 /nfs/dbraw/zinc/57/52/91/388575291.db2.gz LCCFBQOGARJSAX-LLVKDONJSA-N 0 0 216.240 1.439 10 0 BDAERN O=C(c1ccccc1O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000252844051 388580320 /nfs/dbraw/zinc/58/03/20/388580320.db2.gz BQDRHAKHTSFJIX-XHVZSJERSA-N 0 0 247.294 1.235 10 0 BDAERN O=C(c1cc(Br)ccn1)N1CCC1 ZINC000066308932 388681318 /nfs/dbraw/zinc/68/13/18/388681318.db2.gz KQNQGXLZQVBIRC-UHFFFAOYSA-N 0 0 241.088 1.690 10 0 BDAERN [NH3+][C@H](CCF)c1ccc(O)c(C(=O)[O-])c1 ZINC000575438210 388622769 /nfs/dbraw/zinc/62/27/69/388622769.db2.gz FCBWOBDCOHSVLQ-MRVPVSSYSA-N 0 0 213.208 1.450 10 0 BDAERN CC(C)COCCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124657350 388664518 /nfs/dbraw/zinc/66/45/18/388664518.db2.gz RPXFAJWZBQBWQS-VXGBXAGGSA-N 0 0 243.347 1.733 10 0 BDAERN O=c1cc(C(F)(F)F)c2c([nH]1)CCC2 ZINC000058638834 388697655 /nfs/dbraw/zinc/69/76/55/388697655.db2.gz GSJGKNLMGQIWJH-UHFFFAOYSA-N 0 0 203.163 1.882 10 0 in-vitro BDAERN O=C(N[C@@H]1C[C@@H]2OCCC[C@@H]12)c1cc[nH]c1 ZINC000249147233 388710806 /nfs/dbraw/zinc/71/08/06/388710806.db2.gz GOYNHVLUSYGPEC-AXFHLTTASA-N 0 0 220.272 1.312 10 0 BDAERN O[C@]12CCCC[C@H]1CN(Cc1cocn1)CC2 ZINC000249306589 388716521 /nfs/dbraw/zinc/71/65/21/388716521.db2.gz NBTCLODWCFCVIR-AAEUAGOBSA-N 0 0 236.315 1.802 10 0 BDAERN OC1(c2nc(Br)cs2)COC1 ZINC000575449308 388728031 /nfs/dbraw/zinc/72/80/31/388728031.db2.gz HHQRSSNZUOSKGA-UHFFFAOYSA-N 0 0 236.090 1.123 10 0 BDAERN C[C@H]1C(=O)NN[C@@H]1c1ccsc1Cl ZINC000575449636 388731947 /nfs/dbraw/zinc/73/19/47/388731947.db2.gz JLPWHUBBDZZTDB-XINAWCOVSA-N 0 0 216.693 1.713 10 0 BDAERN Cn1cc(-c2cc(Br)ncn2)nn1 ZINC000575459187 388803304 /nfs/dbraw/zinc/80/33/04/388803304.db2.gz AXHSPOGEVTUBFK-UHFFFAOYSA-N 0 0 240.064 1.035 10 0 BDAERN COC(=O)COC(F)(F)C(F)(F)F ZINC000096308548 388814099 /nfs/dbraw/zinc/81/40/99/388814099.db2.gz RADRISBVABNADR-UHFFFAOYSA-N 0 0 208.082 1.331 10 0 BDAERN O=C(NCC1CC(O)C1)c1cc(F)ccc1F ZINC000091415543 388764107 /nfs/dbraw/zinc/76/41/07/388764107.db2.gz OMFJNXAFBSCHKH-UHFFFAOYSA-N 0 0 241.237 1.466 10 0 BDAERN Cn1c2ccccc2nc1NCC1CC(O)C1 ZINC000091538672 388767117 /nfs/dbraw/zinc/76/71/17/388767117.db2.gz VTMFWZFFUGAUPN-UHFFFAOYSA-N 0 0 231.299 1.756 10 0 BDAERN Brc1cncc(N[C@@H]2CNOC2)c1 ZINC000575456212 388786413 /nfs/dbraw/zinc/78/64/13/388786413.db2.gz JBJORHSZZYNUIT-MRVPVSSYSA-N 0 0 244.092 1.159 10 0 BDAERN O=C(CC1CCC1)N1CC[C@H](CCO)C1 ZINC000230186685 388819430 /nfs/dbraw/zinc/81/94/30/388819430.db2.gz NIBVJJJSABNMST-LLVKDONJSA-N 0 0 211.305 1.408 10 0 BDAERN CC[C@](C)(O)CNC(=O)[C@@H]1CCC[C@@H]1C ZINC000230173675 388819709 /nfs/dbraw/zinc/81/97/09/388819709.db2.gz FGSSHCYCRHJHTG-UMNHJUIQSA-N 0 0 213.321 1.700 10 0 BDAERN COC(=O)CN(C)C(=O)[C@H]1CCC[C@H]1C ZINC000230169455 388819797 /nfs/dbraw/zinc/81/97/97/388819797.db2.gz HUGSDSXXKWGRFR-BDAKNGLRSA-N 0 0 213.277 1.054 10 0 BDAERN O=C(CC1CCC1)N1CC[C@@H](CCO)C1 ZINC000230186681 388819871 /nfs/dbraw/zinc/81/98/71/388819871.db2.gz NIBVJJJSABNMST-NSHDSACASA-N 0 0 211.305 1.408 10 0 BDAERN CS[C@H]1CC[C@@H]1N1CCCNC1=O ZINC000575463897 388831388 /nfs/dbraw/zinc/83/13/88/388831388.db2.gz KXJJGSUBAPJYKH-YUMQZZPRSA-N 0 0 200.307 1.296 10 0 BDAERN Cc1cc(-n2nnnc2C(C)C)ccc1N ZINC000050308831 177698807 /nfs/dbraw/zinc/69/88/07/177698807.db2.gz XZFSUWLKHJXSIE-UHFFFAOYSA-N 0 0 217.276 1.676 10 0 BDAERN CS[C@H](C)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000129892387 388874646 /nfs/dbraw/zinc/87/46/46/388874646.db2.gz XUXVCSYTGLURGA-HLTSFMKQSA-N 0 0 217.334 1.422 10 0 BDAERN CC1CC(C(=O)N2C[C@@H]3CC[C@@H](O)C[C@@H]3C2)C1 ZINC000565535619 388951271 /nfs/dbraw/zinc/95/12/71/388951271.db2.gz PWDIYTKUCIVYBX-BEZKJRAVSA-N 0 0 237.343 1.652 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)/C=C/c1cccnc1 ZINC000268589942 389003400 /nfs/dbraw/zinc/00/34/00/389003400.db2.gz FWWBZOUFKLOPCV-NNNHXZLVSA-N 0 0 248.326 1.618 10 0 BDAERN O=C1CC(=O)[C@H](c2sccc2Cl)N1 ZINC000575514609 389042912 /nfs/dbraw/zinc/04/29/12/389042912.db2.gz LHFKUPNXONTREO-SSDOTTSWSA-N 0 0 215.661 1.532 10 0 BDAERN C[C@H]1CN(c2ccc(CO)cc2)CCO1 ZINC000034956787 132337275 /nfs/dbraw/zinc/33/72/75/132337275.db2.gz DSKUDAWAEKKWFF-JTQLQIEISA-N 0 0 207.273 1.404 10 0 BDAERN Cc1cc(N2CCO[C@@H](C)C2)ccc1N ZINC000035277467 132337898 /nfs/dbraw/zinc/33/78/98/132337898.db2.gz KJEROPFWXBKLHV-JTQLQIEISA-N 0 0 206.289 1.802 10 0 BDAERN CCN(CC(=O)NC(C)C)c1ccc(C)cc1N ZINC000042388040 169721317 /nfs/dbraw/zinc/72/13/17/169721317.db2.gz AYXKKTMLSAXIBN-UHFFFAOYSA-N 0 0 249.358 1.928 10 0 BDAERN CN1C(=O)C[C@H](NCCF)c2ccccc21 ZINC000280923976 132211185 /nfs/dbraw/zinc/21/11/85/132211185.db2.gz DVVHBUNZFOVDJN-JTQLQIEISA-N 0 0 222.263 1.653 10 0 BDAERN [NH3+][C@@H]1CCCN(c2ccc(C(=O)[O-])cc2)C1 ZINC000050913204 132228564 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346174149 /nfs/dbraw/zinc/17/41/49/346174149.db2.gz QPSXHAVJRLCBPI-UHFFFAOYSA-N 0 0 210.262 1.450 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000669375581 537954800 /nfs/dbraw/zinc/95/48/00/537954800.db2.gz NSMCJTKAGJTRRX-XHNCKOQMSA-N 0 0 205.323 1.360 10 0 BDAERN CNS(=O)(=O)Cc1ccc2ccccc2n1 ZINC000669374798 537951743 /nfs/dbraw/zinc/95/17/43/537951743.db2.gz AUDJQQYCEBPXMU-UHFFFAOYSA-N 0 0 236.296 1.284 10 0 BDAERN CON(C)C(=O)[C@H]1C[C@H]1c1cccnc1 ZINC000149781786 346154832 /nfs/dbraw/zinc/15/48/32/346154832.db2.gz RRCLKIFWSOJQHY-UWVGGRQHSA-N 0 0 206.245 1.205 10 0 BDAERN C[C@@H](CC1CCCCC1)S(N)(=O)=O ZINC000669375073 537953226 /nfs/dbraw/zinc/95/32/26/537953226.db2.gz DOLAAKAHLMKCRB-QMMMGPOBSA-N 0 0 205.323 1.634 10 0 BDAERN Cc1c(N)c(=O)n(-c2cccc(C)c2)n1C ZINC000036947734 179000448 /nfs/dbraw/zinc/00/04/48/179000448.db2.gz PEYMIHKEEMCNMB-UHFFFAOYSA-N 0 0 217.272 1.375 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@@H](C)[C@@H](C)C1 ZINC000669375383 537955833 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346236833 /nfs/dbraw/zinc/23/68/33/346236833.db2.gz UJOXZHZENGEUNY-UHFFFAOYSA-N 0 0 206.230 1.163 10 0 BDAERN Nc1cc(NC[C@@H]2CCCOC2)sn1 ZINC000236362285 346232468 /nfs/dbraw/zinc/23/24/68/346232468.db2.gz GYLRYNVEJBEPDU-ZETCQYMHSA-N 0 0 213.306 1.564 10 0 BDAERN Nc1ncnc(NCC2CC2)c1Br ZINC000236390636 346233634 /nfs/dbraw/zinc/23/36/34/346233634.db2.gz FQMCENANACQHLW-UHFFFAOYSA-N 0 0 243.108 1.643 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(F)cc1 ZINC000669375800 537958420 /nfs/dbraw/zinc/95/84/20/537958420.db2.gz VBQNLPJRUHDCSG-ZETCQYMHSA-N 0 0 217.265 1.436 10 0 BDAERN Cc1cccc(C(=O)N2CCC[C@H](O)[C@H]2C)c1 ZINC000295861301 179008141 /nfs/dbraw/zinc/00/81/41/179008141.db2.gz CGMYHHQZTKUHCD-YPMHNXCESA-N 0 0 233.311 1.980 10 0 BDAERN NC(=O)[C@H](N)c1ccc(F)cc1Br ZINC000236300418 346223573 /nfs/dbraw/zinc/22/35/73/346223573.db2.gz RDCOGRFPKJBZAK-SSDOTTSWSA-N 0 0 247.067 1.073 10 0 BDAERN NC(=O)[C@@H](N)c1cc(Cl)ccc1Cl ZINC000236310853 346225005 /nfs/dbraw/zinc/22/50/05/346225005.db2.gz 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350081472 /nfs/dbraw/zinc/08/14/72/350081472.db2.gz QYTAZQDZWZKXIL-RXMQYKEDSA-N 0 0 219.697 1.153 10 0 BDAERN Cc1ccc(C(=O)N2[C@H](C)COC[C@@H]2C)n1C ZINC000077138823 191005614 /nfs/dbraw/zinc/00/56/14/191005614.db2.gz NTIWGGCJPDSXRL-PHIMTYICSA-N 0 0 236.315 1.583 10 0 BDAERN O=C1CN=C(c2ccc(F)cc2)NC1=O ZINC000146764649 350055048 /nfs/dbraw/zinc/05/50/48/350055048.db2.gz HHDWSURBAYPILZ-UHFFFAOYSA-N 0 0 206.176 1.282 10 0 BDAERN Cc1nc2c(Br)cnn2c(Cl)n1 ZINC000095931448 179990915 /nfs/dbraw/zinc/99/09/15/179990915.db2.gz PKKPKKHFSMQTFR-UHFFFAOYSA-N 0 0 247.483 1.849 10 0 BDAERN CCCCC(=O)N(CCOC)CCC(N)=S ZINC000041625128 168610782 /nfs/dbraw/zinc/61/07/82/168610782.db2.gz SOFKHBXGAALJSO-UHFFFAOYSA-N 0 0 246.376 1.328 10 0 BDAERN O=C(NC[C@@H]1CCC[C@@H]1O)Nc1ccccc1 ZINC000089164985 191019284 /nfs/dbraw/zinc/01/92/84/191019284.db2.gz QARHKHAMLOLCKY-JQWIXIFHSA-N 0 0 234.299 1.969 10 0 BDAERN Cc1nc(N)sc1SC[C@H]1CNC(=O)O1 ZINC000020254126 180001464 /nfs/dbraw/zinc/00/14/64/180001464.db2.gz CYCDVTPRUZRSMA-RXMQYKEDSA-N 0 0 245.329 1.234 10 0 BDAERN Cc1nc(NN)[nH]c(=O)c1CCc1ccccc1 ZINC000072417234 180021053 /nfs/dbraw/zinc/02/10/53/180021053.db2.gz PSHYKAZQMKQLDM-UHFFFAOYSA-N 0 0 244.298 1.149 10 0 BDAERN Cc1nc(N[C@@H]2CCS(=O)(=O)C2)sc1C ZINC000042562284 180024628 /nfs/dbraw/zinc/02/46/28/180024628.db2.gz WTOFDKZSCOZQAS-MRVPVSSYSA-N 0 0 246.357 1.359 10 0 BDAERN Cc1nc(N[C@H]2CCC(=O)N[C@H]2C)sc1C ZINC000335603084 180025710 /nfs/dbraw/zinc/02/57/10/180025710.db2.gz PCASLRHPECUZEB-CBAPKCEASA-N 0 0 239.344 1.839 10 0 BDAERN COc1cccc(-c2cnc(NN)cn2)c1 ZINC000196566627 538049844 /nfs/dbraw/zinc/04/98/44/538049844.db2.gz PTNIXXXMVAQWJU-UHFFFAOYSA-N 0 0 216.244 1.438 10 0 BDAERN N#CCn1cc(C=O)c(-c2ccccc2)n1 ZINC000012376906 350097522 /nfs/dbraw/zinc/09/75/22/350097522.db2.gz BDFCUZOVGALVDX-UHFFFAOYSA-N 0 0 211.224 1.886 10 0 BDAERN Cc1ccc([C@H](N)c2noc(C)n2)s1 ZINC000041676983 180038935 /nfs/dbraw/zinc/03/89/35/180038935.db2.gz UTZXUNUNHUNILT-QMMMGPOBSA-N 0 0 209.274 1.796 10 0 BDAERN Cc1nc([C@@H]2CCCN2C(N)=O)cs1 ZINC000186736766 180045896 /nfs/dbraw/zinc/04/58/96/180045896.db2.gz WEGLEOAORPMNFR-QMMMGPOBSA-N 0 0 211.290 1.667 10 0 BDAERN Cc1nc([C@H](C)N[C@H]2CCCNC2=O)cs1 ZINC000050395031 180051234 /nfs/dbraw/zinc/05/12/34/180051234.db2.gz SLXBZRGYCRHALA-CBAPKCEASA-N 0 0 239.344 1.381 10 0 BDAERN Cc1nc2c(Br)cccc2c(=O)[nH]1 ZINC000034334253 180058780 /nfs/dbraw/zinc/05/87/80/180058780.db2.gz IIEQPVYKTLSFTM-UHFFFAOYSA-N 0 0 239.072 1.994 10 0 BDAERN CCc1ccc2[nH]nc(C(=O)OC)c2c1 ZINC000089195864 191021191 /nfs/dbraw/zinc/02/11/91/191021191.db2.gz POSIBXLKUOCNTK-UHFFFAOYSA-N 0 0 204.229 1.912 10 0 BDAERN O=C([O-])[C@H]1Cc2c(ccc(F)c2F)C[NH2+]1 ZINC000725256207 538055416 /nfs/dbraw/zinc/05/54/16/538055416.db2.gz XHUOFEWVSULCAS-MRVPVSSYSA-N 0 0 213.183 1.064 10 0 BDAERN Cc1nc2cc(NC[C@H](C)O)c(N)cc2s1 ZINC000035600198 180084154 /nfs/dbraw/zinc/08/41/54/180084154.db2.gz BQZORYYWWCUPIV-LURJTMIESA-N 0 0 237.328 1.980 10 0 BDAERN Cc1nc2cc(N[C@@H](C)CO)c(N)cc2s1 ZINC000035600326 180084205 /nfs/dbraw/zinc/08/42/05/180084205.db2.gz SAQFTAQKCMPEMM-LURJTMIESA-N 0 0 237.328 1.980 10 0 BDAERN O=C([O-])[C@@H]1Cc2c(ccc(F)c2F)C[NH2+]1 ZINC000725256208 538055592 /nfs/dbraw/zinc/05/55/92/538055592.db2.gz XHUOFEWVSULCAS-QMMMGPOBSA-N 0 0 213.183 1.064 10 0 BDAERN CCC1CCC2(CC1)C(=O)CS(=O)(=O)N2C ZINC000725256405 538056879 /nfs/dbraw/zinc/05/68/79/538056879.db2.gz KCDRNWMFXDJARG-UHFFFAOYSA-N 0 0 245.344 1.170 10 0 BDAERN COC(=O)[C@@H]1C(=O)Nc2cc(C)cc(C)c21 ZINC000725255632 538053592 /nfs/dbraw/zinc/05/35/92/538053592.db2.gz GMYDRBVPUWXMBQ-JTQLQIEISA-N 0 0 219.240 1.512 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@@H]1C[C@@H]1C ZINC000083740872 180110882 /nfs/dbraw/zinc/11/08/82/180110882.db2.gz LXLDHHNWHWZOGL-UJNFCWOMSA-N 0 0 249.318 1.129 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)CC(C)C ZINC000177712859 180111329 /nfs/dbraw/zinc/11/13/29/180111329.db2.gz BWGDRGBVFKEELI-JTQLQIEISA-N 0 0 236.319 1.584 10 0 BDAERN CC[C@]1(O)NC(=O)c2ccc(Cl)cc21 ZINC000220082475 350161886 /nfs/dbraw/zinc/16/18/86/350161886.db2.gz HNVOEIRCULNLGN-SNVBAGLBSA-N 0 0 211.648 1.639 10 0 BDAERN Cn1nccc1-c1c(N)nnn1C[C@H]1CC1(C)C ZINC000725256866 538058849 /nfs/dbraw/zinc/05/88/49/538058849.db2.gz CEIUTQAPOWCLNW-MRVPVSSYSA-N 0 0 246.318 1.307 10 0 BDAERN Cc1nc2cccc(Br)n2c1CO ZINC000036244390 180100543 /nfs/dbraw/zinc/10/05/43/180100543.db2.gz ICADDQXDJDMKIC-UHFFFAOYSA-N 0 0 241.088 1.898 10 0 BDAERN Cc1cccc([C@@H]2NC(=O)[C@@H]3COCCN23)c1C ZINC000093885174 191042887 /nfs/dbraw/zinc/04/28/87/191042887.db2.gz ONZHLOWEQWRVAB-QWHCGFSZSA-N 0 0 246.310 1.133 10 0 BDAERN CCCOC(=O)CC[C@H](N)C(=O)OCCC ZINC000034153147 350171538 /nfs/dbraw/zinc/17/15/38/350171538.db2.gz VADZSVRVKHQPSR-VIFPVBQESA-N 0 0 231.292 1.000 10 0 BDAERN CC(=O)N1CCCC[C@@H]1CNC(F)(F)F ZINC000095082854 191053823 /nfs/dbraw/zinc/05/38/23/191053823.db2.gz AZNQODUMKQWHDU-MRVPVSSYSA-N 0 0 224.226 1.497 10 0 BDAERN Cc1nc[nH]c1CN[C@@H](C)c1nnc2n1CCC2 ZINC000054796304 180122050 /nfs/dbraw/zinc/12/20/50/180122050.db2.gz KDTLQPLRENHLAN-VIFPVBQESA-N 0 0 246.318 1.107 10 0 BDAERN O=C(C1=C(O)C2(CCCC2)OC1)C1CC1 ZINC000725257449 538062861 /nfs/dbraw/zinc/06/28/61/538062861.db2.gz QAICRTRNIRHJNG-SECBINFHSA-N 0 0 208.257 1.494 10 0 BDAERN Cc1ncc(N)cc1C(=O)OC(C)(C)C ZINC000041046618 180163857 /nfs/dbraw/zinc/16/38/57/180163857.db2.gz PWRGEYIERSCEGP-UHFFFAOYSA-N 0 0 208.261 1.928 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCCC(C)C ZINC000038094980 180164095 /nfs/dbraw/zinc/16/40/95/180164095.db2.gz CNXTXMWVTJMHAC-UHFFFAOYSA-N 0 0 221.304 1.748 10 0 BDAERN CO[C@H](C)C(=O)C1=C(O)CCC2(CC2)C1 ZINC000725257732 538068050 /nfs/dbraw/zinc/06/80/50/538068050.db2.gz WNVKBFYDWHTFFO-RKDXNWHRSA-N 0 0 210.273 1.740 10 0 BDAERN CCC(CC)Cn1nnc(N)c1-c1ccnn1C ZINC000725257721 538068468 /nfs/dbraw/zinc/06/84/68/538068468.db2.gz VFCPLWFBGOLLIE-UHFFFAOYSA-N 0 0 248.334 1.697 10 0 BDAERN CCN(CC)c1ccc(C[C@@H]([NH3+])C(=O)[O-])o1 ZINC000044292294 350183614 /nfs/dbraw/zinc/18/36/14/350183614.db2.gz AEKGXOGTBFNTDA-SECBINFHSA-N 0 0 226.276 1.080 10 0 BDAERN Cc1nn(-c2ccnc(C)n2)c(C)c1N ZINC000054937191 180179551 /nfs/dbraw/zinc/17/95/51/180179551.db2.gz CKQGBONFWYUKAS-UHFFFAOYSA-N 0 0 203.249 1.170 10 0 BDAERN CC(=O)c1cnnn1Cc1ccccc1 ZINC000072187032 350232052 /nfs/dbraw/zinc/23/20/52/350232052.db2.gz IPDIZOSTANMNML-UHFFFAOYSA-N 0 0 201.229 1.529 10 0 BDAERN COC(=O)/C=C\CP(=O)(OC)OC ZINC000033364565 350232866 /nfs/dbraw/zinc/23/28/66/350232866.db2.gz PESRINKNQQZURC-PLNGDYQASA-N 0 0 208.150 1.202 10 0 BDAERN CCOC(OCC)C(=O)C=C(O)C(C)C ZINC000108308419 538075182 /nfs/dbraw/zinc/07/51/82/538075182.db2.gz WYNLATNSJAMGFV-UHFFFAOYSA-N 0 0 216.277 1.570 10 0 BDAERN COc1cc(C)nc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000605146500 350257603 /nfs/dbraw/zinc/25/76/03/350257603.db2.gz ABIOCILGCVQTAJ-UWVGGRQHSA-N 0 0 237.303 1.509 10 0 BDAERN Cc1nccn1CC[N@H+](CCC(=O)[O-])C1CC1 ZINC000049331184 180251128 /nfs/dbraw/zinc/25/11/28/180251128.db2.gz NTJCZIKZJVZATH-UHFFFAOYSA-N 0 0 237.303 1.131 10 0 BDAERN Cc1cc(C[NH3+])cc2c1O[C@H](C)[C@H](C(=O)[O-])C2 ZINC000725258923 538077609 /nfs/dbraw/zinc/07/76/09/538077609.db2.gz AQQGLBAOONUBIX-LDYMZIIASA-N 0 0 235.283 1.478 10 0 BDAERN CCN1C(=O)N[C@@H](C2CCCCC2)C1=O ZINC000033961817 350251732 /nfs/dbraw/zinc/25/17/32/350251732.db2.gz NSAMQEDRVCMJAK-VIFPVBQESA-N 0 0 210.277 1.507 10 0 BDAERN Nc1nc2c(NCc3ccccc3)nccn2n1 ZINC000222925207 350255683 /nfs/dbraw/zinc/25/56/83/350255683.db2.gz ZRKRWBPSRTVSPC-UHFFFAOYSA-N 0 0 240.270 1.319 10 0 BDAERN C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1CCCO ZINC000252208292 538085043 /nfs/dbraw/zinc/08/50/43/538085043.db2.gz XOBCRPDWYFANND-OUAUKWLOSA-N 0 0 211.305 1.406 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1C(=O)NC1CC1 ZINC000175148128 180266424 /nfs/dbraw/zinc/26/64/24/180266424.db2.gz RWLLDIZOKUELCY-LBPRGKRZSA-N 0 0 248.330 1.528 10 0 BDAERN Cc1nccn1C[C@H](O)c1ccccc1N ZINC000051327296 180268484 /nfs/dbraw/zinc/26/84/84/180268484.db2.gz YMUCTMCTPMITET-LBPRGKRZSA-N 0 0 217.272 1.507 10 0 BDAERN Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1Br ZINC000161707412 350274191 /nfs/dbraw/zinc/27/41/91/350274191.db2.gz RSKYYIABEGDWKM-MRVPVSSYSA-N 0 0 244.088 1.842 10 0 BDAERN CCC(CC)[NH2+]CC(F)(F)CC(=O)[O-] ZINC000725260662 538083365 /nfs/dbraw/zinc/08/33/65/538083365.db2.gz XQUADVIKYIILJF-UHFFFAOYSA-N 0 0 209.236 1.875 10 0 BDAERN CNS(=O)(=O)CC(C)(C)C(C)(F)F ZINC000725260677 538083477 /nfs/dbraw/zinc/08/34/77/538083477.db2.gz XZYOWQFQHGKDEN-UHFFFAOYSA-N 0 0 215.265 1.217 10 0 BDAERN COC(=O)/C(C)=C(/C)[C@H]1COC(C)(C)O1 ZINC000223551890 350279010 /nfs/dbraw/zinc/27/90/10/350279010.db2.gz IOSYDASSZZCASR-UFGYOYAJSA-N 0 0 214.261 1.647 10 0 BDAERN O[C@H]1CCC[C@@H]1n1cc(Br)cn1 ZINC000038054715 350300934 /nfs/dbraw/zinc/30/09/34/350300934.db2.gz ANYZYUZHYHEDJW-YUMQZZPRSA-N 0 0 231.093 1.732 10 0 BDAERN Cn1ccc(C(=O)Cn2cc(Cl)cn2)c1 ZINC000038053807 350301084 /nfs/dbraw/zinc/30/10/84/350301084.db2.gz YMQZTJRGSVFVQT-UHFFFAOYSA-N 0 0 223.663 1.758 10 0 BDAERN CC[C@H](C(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000038085247 350304394 /nfs/dbraw/zinc/30/43/94/350304394.db2.gz SPNSHQKJQMWQTR-RKDXNWHRSA-N 0 0 204.291 1.036 10 0 BDAERN Cc1ncnc(NCc2ccccc2)n1 ZINC000002034632 180291351 /nfs/dbraw/zinc/29/13/51/180291351.db2.gz QDHCVVWEPHTOFZ-UHFFFAOYSA-N 0 0 200.245 1.792 10 0 BDAERN CC1(C(=O)N[C@H]2CCCC[C@H]2O)CCC1 ZINC000152149221 538089103 /nfs/dbraw/zinc/08/91/03/538089103.db2.gz WFCNZWODNLIOJO-VHSXEESVSA-N 0 0 211.305 1.596 10 0 BDAERN CC(=O)NC(=O)c1ccc(Br)cc1 ZINC000037844124 350287309 /nfs/dbraw/zinc/28/73/09/350287309.db2.gz AIQBXGCKTQAMDH-UHFFFAOYSA-N 0 0 242.072 1.725 10 0 BDAERN CC(C)S(=O)(=O)N[C@H]1CC[C@@H](C)[C@@H]1C ZINC000225177353 350353500 /nfs/dbraw/zinc/35/35/00/350353500.db2.gz PDGHKNMBIQIONA-UTLUCORTSA-N 0 0 219.350 1.749 10 0 BDAERN Cc1ncsc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084226953 180304457 /nfs/dbraw/zinc/30/44/57/180304457.db2.gz BFTPCVSJZHOYFJ-IUCAKERBSA-N 0 0 240.328 1.342 10 0 BDAERN Cc1ncsc1[C@H](C)[NH2+]CC(=O)[O-] ZINC000037251131 180327734 /nfs/dbraw/zinc/32/77/34/180327734.db2.gz HRKGFPPYCDHDFZ-YFKPBYRVSA-N 0 0 200.263 1.187 10 0 BDAERN Cc1nn(-c2cc[nH+]cc2)c(C)c1C[NH3+] ZINC000035779355 180331308 /nfs/dbraw/zinc/33/13/08/180331308.db2.gz OWCROVHOFPDYIK-UHFFFAOYSA-N 0 0 202.261 1.343 10 0 BDAERN Cc1nn(C)c(C)c1C(=O)N[C@H]1C[C@@H]1C ZINC000171057543 180334619 /nfs/dbraw/zinc/33/46/19/180334619.db2.gz DJYDUQRBOIQIJN-RCOVLWMOSA-N 0 0 207.277 1.175 10 0 BDAERN CCC[C@@H](C)NC(=O)N1CCn2ccnc2C1 ZINC000606619365 350393141 /nfs/dbraw/zinc/39/31/41/350393141.db2.gz XCGPDVFCVRWMDV-SNVBAGLBSA-N 0 0 236.319 1.597 10 0 BDAERN Cc1nn(C)c(C)c1NCc1c[nH]cn1 ZINC000054763634 180343311 /nfs/dbraw/zinc/34/33/11/180343311.db2.gz IVDNPFBHPXGHDW-UHFFFAOYSA-N 0 0 205.265 1.372 10 0 BDAERN Cc1nn(C)c(C)c1NCc1cc[nH]n1 ZINC000036900181 180343410 /nfs/dbraw/zinc/34/34/10/180343410.db2.gz SPKLHHGVLBZFHI-UHFFFAOYSA-N 0 0 205.265 1.372 10 0 BDAERN CCOC(=O)c1nn(CC)c(N)c1CC1CC1 ZINC000725265361 538091825 /nfs/dbraw/zinc/09/18/25/538091825.db2.gz MZCJFVHGPDTHMW-UHFFFAOYSA-N 0 0 237.303 1.614 10 0 BDAERN Cc1nn(C)c(OCc2ccco2)c1N ZINC000036749450 180360190 /nfs/dbraw/zinc/36/01/90/180360190.db2.gz XRBVESRYJAHRAK-UHFFFAOYSA-N 0 0 207.233 1.483 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](C)n1nccc1N ZINC000045173140 180348732 /nfs/dbraw/zinc/34/87/32/180348732.db2.gz ZIAVZUKTXYGGGB-VIFPVBQESA-N 0 0 219.292 1.425 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](N)c1noc(C2CC2)n1 ZINC000036764330 180349014 /nfs/dbraw/zinc/34/90/14/180349014.db2.gz DPMOIIOZSDPMTD-JTQLQIEISA-N 0 0 247.302 1.345 10 0 BDAERN Cc1nn(C)c(N(C)Cc2ccccn2)c1N ZINC000036777469 180353782 /nfs/dbraw/zinc/35/37/82/180353782.db2.gz GFXFREOZEZJIRF-UHFFFAOYSA-N 0 0 231.303 1.342 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)c1ccsc1 ZINC000029209873 180355281 /nfs/dbraw/zinc/35/52/81/180355281.db2.gz OHHCNMPBUMUVCG-UHFFFAOYSA-N 0 0 221.285 1.603 10 0 BDAERN Cc1nn(C)c(N2CCC[C@@H]2C)c1C[NH2+]C1CC1 ZINC000037911806 180355327 /nfs/dbraw/zinc/35/53/27/180355327.db2.gz KKQAUUWYBKWGGI-JTQLQIEISA-N 0 0 248.374 1.969 10 0 BDAERN Cc1nn(C)c(N2CCC(C)(C)CC2)c1N ZINC000061819271 180355400 /nfs/dbraw/zinc/35/54/00/180355400.db2.gz LJMDESUYBAQEMY-UHFFFAOYSA-N 0 0 222.336 1.937 10 0 BDAERN Cc1nn(C)c(N2C[C@H](C)C[C@@H](C)C2)c1N ZINC000036748939 180356887 /nfs/dbraw/zinc/35/68/87/180356887.db2.gz CZGGTHURNWSLAH-RKDXNWHRSA-N 0 0 222.336 1.793 10 0 BDAERN Cc1nn(C)c(N2C[C@H](C)OC[C@@H]2C)c1C=O ZINC000035787566 180356987 /nfs/dbraw/zinc/35/69/87/180356987.db2.gz NEDZFHWOCSHOHN-IUCAKERBSA-N 0 0 237.303 1.155 10 0 BDAERN Cc1nn(C)c(Sc2cnn(C)c2)c1N ZINC000042405986 180362401 /nfs/dbraw/zinc/36/24/01/180362401.db2.gz BIBASWZDVBUMNX-UHFFFAOYSA-N 0 0 223.305 1.195 10 0 BDAERN COC(=O)c1ccc(CCCCO)s1 ZINC000034368379 350466916 /nfs/dbraw/zinc/46/69/16/350466916.db2.gz IRSZDKUKIGUCOP-UHFFFAOYSA-N 0 0 214.286 1.850 10 0 BDAERN Cc1nn(C)c(Sc2ccccn2)c1N ZINC000036749632 180361181 /nfs/dbraw/zinc/36/11/81/180361181.db2.gz OGUQPUBMOLJLRY-UHFFFAOYSA-N 0 0 220.301 1.857 10 0 BDAERN CCOC[C@@]1(C(F)(F)F)CCN(N)C1 ZINC000409432611 350477510 /nfs/dbraw/zinc/47/75/10/350477510.db2.gz LJGNAMGKUSTMGX-SSDOTTSWSA-N 0 0 212.215 1.151 10 0 BDAERN CCOCc1c(N)n(CC)nc1C(=O)OCC ZINC000725265396 538093129 /nfs/dbraw/zinc/09/31/29/538093129.db2.gz WVEMLPBDHJLXMC-UHFFFAOYSA-N 0 0 241.291 1.198 10 0 BDAERN CCn1nc(-c2cccnc2)cc1C(=N)OC ZINC000409443941 350483183 /nfs/dbraw/zinc/48/31/83/350483183.db2.gz XBHBOMXFFYZDBT-UHFFFAOYSA-N 0 0 230.271 1.937 10 0 BDAERN Cc1nn(CC[C@@](C)([NH3+])C(=O)[O-])c(C)c1Cl ZINC000050588117 180389350 /nfs/dbraw/zinc/38/93/50/180389350.db2.gz FBQJDSCLAWYODN-SNVBAGLBSA-N 0 0 245.710 1.345 10 0 BDAERN OCC1(Nc2ccnc(F)c2)CCCC1 ZINC000227643441 350505885 /nfs/dbraw/zinc/50/58/85/350505885.db2.gz NLDQBIDJQCLBNO-UHFFFAOYSA-N 0 0 210.252 1.938 10 0 BDAERN C[C@H](CO)Nc1cc(Cl)ccc1N ZINC000228406679 350540707 /nfs/dbraw/zinc/54/07/07/350540707.db2.gz CFJZYZKZVQRQRO-ZCFIWIBFSA-N 0 0 200.669 1.715 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1ncc[nH]1 ZINC000725266404 538094728 /nfs/dbraw/zinc/09/47/28/538094728.db2.gz UWVYBGXOCZFGAT-UHFFFAOYSA-N 0 0 235.247 1.150 10 0 BDAERN CCC[C@H]([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266537 538094768 /nfs/dbraw/zinc/09/47/68/538094768.db2.gz KWPSQFKPQAHOSY-ZETCQYMHSA-N 0 0 240.307 1.560 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1[C@H]1CCCO1 ZINC000725266514 538095475 /nfs/dbraw/zinc/09/54/75/538095475.db2.gz HQHDGFIYCUFSMS-SSDOTTSWSA-N 0 0 239.275 1.612 10 0 BDAERN C[C@H]1CNc2nc(Cl)ccc2NC1=O ZINC000228442244 350542369 /nfs/dbraw/zinc/54/23/69/350542369.db2.gz MGOVMRBMBYTYCL-YFKPBYRVSA-N 0 0 211.652 1.735 10 0 BDAERN Cn1cncc1-c1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266442 538095564 /nfs/dbraw/zinc/09/55/64/538095564.db2.gz ZDJJCRLRDFFGMK-UHFFFAOYSA-N 0 0 249.274 1.161 10 0 BDAERN C[C@@H]1CC[S@@](=O)C[C@@H](C(F)(F)F)N1 ZINC000228747112 350557088 /nfs/dbraw/zinc/55/70/88/350557088.db2.gz HGQGPFJWNUJVJL-KATQCZMTSA-N 0 0 215.240 1.048 10 0 BDAERN NC(=S)N1CCOc2ccccc2C1 ZINC000063012801 350597021 /nfs/dbraw/zinc/59/70/21/350597021.db2.gz HOXHOZARLLKWSC-UHFFFAOYSA-N 0 0 208.286 1.125 10 0 BDAERN 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350856923 /nfs/dbraw/zinc/85/69/23/350856923.db2.gz SDMCVUGQADPOJU-UHFFFAOYSA-N 0 0 218.050 1.345 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1cnoc1 ZINC000616616830 350857632 /nfs/dbraw/zinc/85/76/32/350857632.db2.gz SJQXBYJCGMPVKF-VIFPVBQESA-N 0 0 210.233 1.968 10 0 BDAERN COC(=O)N1CCC[C@H](c2ccnnc2)C1 ZINC000616617033 350859416 /nfs/dbraw/zinc/85/94/16/350859416.db2.gz CBOGBDMKHCQQLO-JTQLQIEISA-N 0 0 221.260 1.422 10 0 BDAERN CCOC(=O)N1CCC[C@@H](c2cccnn2)C1 ZINC000616617153 350861826 /nfs/dbraw/zinc/86/18/26/350861826.db2.gz JWZNTUWBIXZZPS-SNVBAGLBSA-N 0 0 235.287 1.813 10 0 BDAERN N[C@@H](c1csnn1)c1cccc(F)c1 ZINC000159573869 350903467 /nfs/dbraw/zinc/90/34/67/350903467.db2.gz IXIKISLREVCLJD-SECBINFHSA-N 0 0 209.249 1.725 10 0 BDAERN C[C@@H]1CC[C@]2(C[NH2+]C[C@H]2C(=O)[O-])C[C@@H]1C ZINC000251871877 350905404 /nfs/dbraw/zinc/90/54/04/350905404.db2.gz QOSBDXKPJSKMKP-FYLLDIAZSA-N 0 0 211.305 1.733 10 0 BDAERN Cn1cc(-c2ccc(Cl)c(O)c2)nn1 ZINC000306736840 350908711 /nfs/dbraw/zinc/90/87/11/350908711.db2.gz XYUJGUOALOQMDV-UHFFFAOYSA-N 0 0 209.636 1.841 10 0 BDAERN Oc1ccccc1S[C@H]1COC[C@@H]1O ZINC000306739011 350912081 /nfs/dbraw/zinc/91/20/81/350912081.db2.gz BEPSDXRALGBVDF-WPRPVWTQSA-N 0 0 212.270 1.244 10 0 BDAERN C[C@H](C(=O)[O-])C1C[NH+]([C@@H]2CCC[C@H]2C)C1 ZINC000253183613 350919655 /nfs/dbraw/zinc/91/96/55/350919655.db2.gz VWSLCXHTBGVCIU-WCABBAIRSA-N 0 0 211.305 1.828 10 0 BDAERN OCCc1cccc(C2CC[NH+](CCO)CC2)c1 ZINC000616619350 350926579 /nfs/dbraw/zinc/92/65/79/350926579.db2.gz IDJCEROUNMHTLP-UHFFFAOYSA-N 0 0 249.354 1.393 10 0 BDAERN CN([C@@H]1CCCC1(C)C)S(C)(=O)=O ZINC000306716466 350877546 /nfs/dbraw/zinc/87/75/46/350877546.db2.gz UAYPSDBVFVRGFT-MRVPVSSYSA-N 0 0 205.323 1.457 10 0 BDAERN C/C=C/CNCc1csc(COC)n1 ZINC000623739031 350883506 /nfs/dbraw/zinc/88/35/06/350883506.db2.gz GCBGYYUZYLKZKO-ONEGZZNKSA-N 0 0 212.318 1.955 10 0 BDAERN O=C([O-])c1ccc([C@H]2CCC[N@@H+](CCO)C2)cc1 ZINC000616618258 350885229 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CC(F)(F)[C@H](NN)c1ccccc1F ZINC000306793709 351043042 /nfs/dbraw/zinc/04/30/42/351043042.db2.gz HACNBAUFKBRJBB-MRVPVSSYSA-N 0 0 204.195 1.985 10 0 BDAERN C[C@@H](CN(C)Cc1ccccc1)[NH2+]CC(=O)[O-] ZINC000306805301 351056783 /nfs/dbraw/zinc/05/67/83/351056783.db2.gz ZWXXYMOLGLFRPA-NSHDSACASA-N 0 0 236.315 1.181 10 0 BDAERN Cc1nc(Cl)cc(=O)n1COC(C)(C)C ZINC000306807688 351060674 /nfs/dbraw/zinc/06/06/74/351060674.db2.gz NAXVEUVCWQWGRA-UHFFFAOYSA-N 0 0 230.695 1.978 10 0 BDAERN CCC[S@](=O)Nc1nc(Cl)ncc1F ZINC000306809005 351062156 /nfs/dbraw/zinc/06/21/56/351062156.db2.gz QSSHZMLWXOGTNP-AWEZNQCLSA-N 0 0 237.687 1.755 10 0 BDAERN O=C([O-])[C@H]1CC[C@@H]1[N@@H+]1CC2CCC1CC2 ZINC000306809369 351062254 /nfs/dbraw/zinc/06/22/54/351062254.db2.gz RUTVQTMLWQKYLW-TVUZUIDESA-N 0 0 209.289 1.724 10 0 BDAERN C[S@@](=O)NCc1ccc(Br)cc1 ZINC000306808983 351062357 /nfs/dbraw/zinc/06/23/57/351062357.db2.gz QQVHPMNPXKNTBP-GFCCVEGCSA-N 0 0 248.145 1.832 10 0 BDAERN O=C(NCCC1(O)CCC1)[C@@H]1C[C@H]2C[C@H]2C1 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202.348 1.573 10 0 BDAERN C[C@H]1SCC[C@H]1n1cnnc1Cl ZINC000306909614 351321636 /nfs/dbraw/zinc/32/16/36/351321636.db2.gz HNDDKOBWKXUECU-PHDIDXHHSA-N 0 0 203.698 1.998 10 0 BDAERN C[C@@H]1SCCC[C@H]1NCc1ncon1 ZINC000231776095 351330317 /nfs/dbraw/zinc/33/03/17/351330317.db2.gz NUQAVDIUUFFQIO-JGVFFNPUSA-N 0 0 213.306 1.443 10 0 BDAERN Cc1ccc(O)c(C2N=NC(=S)N2)c1 ZINC000034977900 351370870 /nfs/dbraw/zinc/37/08/70/351370870.db2.gz KRMOEZRVUZFXKA-UHFFFAOYSA-N 0 0 207.258 1.774 10 0 BDAERN O=Cc1cnc(F)cc1Br ZINC000306988404 351405056 /nfs/dbraw/zinc/40/50/56/351405056.db2.gz GIMCXQJKFCMDRP-UHFFFAOYSA-N 0 0 203.998 1.796 10 0 BDAERN O=C1NC[C@H](c2sccc2Br)N1 ZINC000306949037 351375005 /nfs/dbraw/zinc/37/50/05/351375005.db2.gz UWYFROYUPPXBLC-RXMQYKEDSA-N 0 0 247.117 1.865 10 0 BDAERN O=c1ccnc(S[C@@H]2CCCCC2=O)[nH]1 ZINC000034979979 351375012 /nfs/dbraw/zinc/37/50/12/351375012.db2.gz YBBRFPLOXVOLPG-MRVPVSSYSA-N 0 0 224.285 1.374 10 0 BDAERN Nc1ccc(F)c(I)n1 ZINC000306988985 351405179 /nfs/dbraw/zinc/40/51/79/351405179.db2.gz GULTWJNBQGFYMF-UHFFFAOYSA-N 0 0 238.003 1.408 10 0 BDAERN CC1(C)[C@@H](O)C[C@@H]1Nc1ccnc(Cl)n1 ZINC000168319479 351376104 /nfs/dbraw/zinc/37/61/04/351376104.db2.gz SUOPAPINCAVNKG-BQBZGAKWSA-N 0 0 227.695 1.701 10 0 BDAERN NS(=O)(=O)Cc1cc(F)cc(Cl)c1 ZINC000168325047 351378545 /nfs/dbraw/zinc/37/85/45/351378545.db2.gz ABBUZILWUBWCSM-UHFFFAOYSA-N 0 0 223.656 1.268 10 0 BDAERN C[C@H](O)CN(C)c1c(N)cncc1Cl ZINC000306951275 351378778 /nfs/dbraw/zinc/37/87/78/351378778.db2.gz DGIIFPBADBISSX-LURJTMIESA-N 0 0 215.684 1.134 10 0 BDAERN CCN1C(=S)N=NC1[C@]1(C)C[C@H]1F ZINC000306954576 351380351 /nfs/dbraw/zinc/38/03/51/351380351.db2.gz OKQVVCAAIKKNHR-SVGQVSJJSA-N 0 0 201.270 1.586 10 0 BDAERN CC(F)(F)[C@H](NN)c1ccc(F)cc1 ZINC000306954257 351380456 /nfs/dbraw/zinc/38/04/56/351380456.db2.gz NSLTXJDMFDEMNC-MRVPVSSYSA-N 0 0 204.195 1.985 10 0 BDAERN O=S(=O)([C@H]1CCCOC1)C(F)(F)F ZINC000306969065 351386795 /nfs/dbraw/zinc/38/67/95/351386795.db2.gz PCAXVIFPAABUJX-YFKPBYRVSA-N 0 0 218.196 1.100 10 0 BDAERN Cc1nc(N[C@H](C)C(F)F)cc(=O)[nH]1 ZINC000306976268 351396385 /nfs/dbraw/zinc/39/63/85/351396385.db2.gz AGCQGKUNGFNVOR-SCSAIBSYSA-N 0 0 203.192 1.556 10 0 BDAERN Cc1nnsc1[C@@H]1N[C@@H](C)CCS1 ZINC000306981911 351399492 /nfs/dbraw/zinc/39/94/92/351399492.db2.gz QSMYBVYNQKDMQU-YLWLKBPMSA-N 0 0 215.347 1.960 10 0 BDAERN C[C@H](NCc1ccccn1)C(=O)NC1CCCC1 ZINC000034936787 351350243 /nfs/dbraw/zinc/35/02/43/351350243.db2.gz QZSSYZBMQRNALW-NSHDSACASA-N 0 0 247.342 1.619 10 0 BDAERN Cc1nnsc1[C@@H]1NC[C@@H](C)CS1 ZINC000306931536 351356924 /nfs/dbraw/zinc/35/69/24/351356924.db2.gz CTVTZARYIINCIL-SVGQVSJJSA-N 0 0 215.347 1.818 10 0 BDAERN CC(C)(N)c1nc(C(F)(F)F)ns1 ZINC000306939464 351360132 /nfs/dbraw/zinc/36/01/32/351360132.db2.gz GVRNUMKKTZUOTB-UHFFFAOYSA-N 0 0 211.212 1.751 10 0 BDAERN COC(=O)c1cnc(-c2snnc2C)s1 ZINC000307021336 351429984 /nfs/dbraw/zinc/42/99/84/351429984.db2.gz UHHKHYUFHXLOGW-UHFFFAOYSA-N 0 0 241.297 1.757 10 0 BDAERN O=C(Cc1ccc(F)cc1)c1cn[nH]c1 ZINC000307040116 351437197 /nfs/dbraw/zinc/43/71/97/351437197.db2.gz JBLMIPXEPFTWSS-UHFFFAOYSA-N 0 0 204.204 1.974 10 0 BDAERN C[C@@H]1N=C(Nc2cncnc2)S[C@H]1C ZINC000307001034 351413666 /nfs/dbraw/zinc/41/36/66/351413666.db2.gz BYXTWFYJLWYVIY-BQBZGAKWSA-N 0 0 208.290 1.768 10 0 BDAERN C[C@H]1N[C@@H](c2cc(Br)co2)NC1=O ZINC000307018963 351424035 /nfs/dbraw/zinc/42/40/35/351424035.db2.gz RKEHRBQQYUSJKD-CLZZGJSISA-N 0 0 245.076 1.149 10 0 BDAERN O=C1NCCN1Cc1coc(Br)c1 ZINC000307150813 351505016 /nfs/dbraw/zinc/50/50/16/351505016.db2.gz UQTAKTWGILVNQT-UHFFFAOYSA-N 0 0 245.076 1.567 10 0 BDAERN COC(=O)Cc1cc(F)nc(Br)c1 ZINC000307153676 351506669 /nfs/dbraw/zinc/50/66/69/351506669.db2.gz CSGUUQWFDCVWFI-UHFFFAOYSA-N 0 0 248.051 1.699 10 0 BDAERN C[C@H](C(=O)[O-])[N@@H+]1CCSCC[C@@H]1C ZINC000307157575 351508283 /nfs/dbraw/zinc/50/82/83/351508283.db2.gz QTLIXWBDOJUIMA-JGVFFNPUSA-N 0 0 203.307 1.287 10 0 BDAERN Cc1nccc([C@H](O)c2cscn2)n1 ZINC000307160137 351510756 /nfs/dbraw/zinc/51/07/56/351510756.db2.gz JSIYWNUTWZLZRG-VIFPVBQESA-N 0 0 207.258 1.323 10 0 BDAERN O=C([O-])[C@H]1CCC[N@@H+]1C[C@H]1CCCSC1 ZINC000307080812 351469378 /nfs/dbraw/zinc/46/93/78/351469378.db2.gz SJADDPWSJFCEFY-NXEZZACHSA-N 0 0 229.345 1.679 10 0 BDAERN Cc1csc(CCn2cc[nH]c2=O)n1 ZINC000231938110 351472604 /nfs/dbraw/zinc/47/26/04/351472604.db2.gz ABDAACJDVXMJGL-UHFFFAOYSA-N 0 0 209.274 1.184 10 0 BDAERN CCOC(=O)N1CC[C@H](c2ncc[nH]2)C1 ZINC000404476788 351473672 /nfs/dbraw/zinc/47/36/72/351473672.db2.gz XJRPXAYYDJNLIF-QMMMGPOBSA-N 0 0 209.249 1.356 10 0 BDAERN CC[C@@H]1CCCCN(S(C)(=O)=O)C1 ZINC000606278802 351474493 /nfs/dbraw/zinc/47/44/93/351474493.db2.gz AJNUQBRCVBZTPC-SECBINFHSA-N 0 0 205.323 1.458 10 0 BDAERN C[S@@](=O)Nc1cc(Br)ccn1 ZINC000307111984 351485011 /nfs/dbraw/zinc/48/50/11/351485011.db2.gz LSMJLYYHZOEMKG-LLVKDONJSA-N 0 0 235.106 1.550 10 0 BDAERN CC(C)NC(=O)c1cc(Cl)ns1 ZINC000307116385 351487382 /nfs/dbraw/zinc/48/73/82/351487382.db2.gz ORXQAJXISPJWNR-UHFFFAOYSA-N 0 0 204.682 1.935 10 0 BDAERN COc1cn2ncc(Br)c2[nH]c1=O ZINC000307116490 351487631 /nfs/dbraw/zinc/48/76/31/351487631.db2.gz FSDHVUZHDFSPQZ-UHFFFAOYSA-N 0 0 244.048 1.206 10 0 BDAERN NC(=S)N1CCC=C(Br)C1 ZINC000404444895 363061526 /nfs/dbraw/zinc/06/15/26/363061526.db2.gz ZTXOQXIPCDUSNO-UHFFFAOYSA-N 0 0 221.123 1.215 10 0 BDAERN Cc1nc(-c2cc[nH]c(=O)n2)c(C)s1 ZINC000307165290 351532111 /nfs/dbraw/zinc/53/21/11/351532111.db2.gz MXYCAVGSCLPDTI-UHFFFAOYSA-N 0 0 207.258 1.923 10 0 BDAERN C[C@@H](CC(=O)N1CCC[C@H]1C(N)=O)C(C)(C)C ZINC000066651404 191137631 /nfs/dbraw/zinc/13/76/31/191137631.db2.gz SRLODLPVXUIZDF-UWVGGRQHSA-N 0 0 240.347 1.535 10 0 BDAERN CCc1nc([C@H]2CC(=O)N[C@H]2C)cs1 ZINC000307167554 351540874 /nfs/dbraw/zinc/54/08/74/351540874.db2.gz RYJDEYKDUSLCQN-BQBZGAKWSA-N 0 0 210.302 1.698 10 0 BDAERN OCc1cc(O)cc(Br)c1F ZINC000307168343 351541796 /nfs/dbraw/zinc/54/17/96/351541796.db2.gz UZOCJXNSZAAVQF-UHFFFAOYSA-N 0 0 221.025 1.786 10 0 BDAERN Cc1cc(C[C@@]2(C(=O)[O-])CC[NH2+]C2)cs1 ZINC000307210753 351611441 /nfs/dbraw/zinc/61/14/41/351611441.db2.gz MYWQFPYPIOWVPP-NSHDSACASA-N 0 0 225.313 1.663 10 0 BDAERN CC(C)Sc1ccc(C(N)=O)c(N)c1 ZINC000307210866 351611470 /nfs/dbraw/zinc/61/14/70/351611470.db2.gz RSRJZIOXMVHJQO-UHFFFAOYSA-N 0 0 210.302 1.868 10 0 BDAERN Cc1ccc2c(c1)C[C@H](O)[C@@H]([C@H]1CCOC1)N2 ZINC000725268553 538100654 /nfs/dbraw/zinc/10/06/54/538100654.db2.gz VPFUHPMVRYDFMZ-LEWSCRJBSA-N 0 0 233.311 1.729 10 0 BDAERN O=C([O-])/C=C/C=C1CC[NH+](C2CC2)CC1 ZINC000307192684 351593450 /nfs/dbraw/zinc/59/34/50/351593450.db2.gz MHLZNPWLBSMQOI-HNQUOIGGSA-N 0 0 207.273 1.812 10 0 BDAERN CCc1ccc2c(c1)C[C@H](O)[C@@H]([C@@H]1CCOC1)N2 ZINC000725268525 538100689 /nfs/dbraw/zinc/10/06/89/538100689.db2.gz UIVFZUSPQAZNBW-BYCMXARLSA-N 0 0 247.338 1.983 10 0 BDAERN CCn1nncc1[C@H](O)[C@H]1CCCS1 ZINC000300861669 363076106 /nfs/dbraw/zinc/07/61/06/363076106.db2.gz MEINUNLFZRRDHW-BDAKNGLRSA-N 0 0 213.306 1.227 10 0 BDAERN CC[S@](N)(=O)=Nc1cccc(F)n1 ZINC000404580233 351554712 /nfs/dbraw/zinc/55/47/12/351554712.db2.gz YTIKPNGIFRVAFO-CYBMUJFWSA-N 0 0 203.242 1.214 10 0 BDAERN Cc1ncsc1[C@@H](O)c1cn(C)cn1 ZINC000307220950 351643894 /nfs/dbraw/zinc/64/38/94/351643894.db2.gz XNRAZVXJBBVCPO-QMMMGPOBSA-N 0 0 209.274 1.267 10 0 BDAERN COC(C)(C)[C@H]1Nc2ccc(N)cc2C[C@H]1O ZINC000725268531 538100785 /nfs/dbraw/zinc/10/07/85/538100785.db2.gz UQFZPVXSUNNGQM-NEPJUHHUSA-N 0 0 236.315 1.391 10 0 BDAERN Cn1c(=S)[nH]nc1N1CCCCCC1 ZINC000021949579 180622579 /nfs/dbraw/zinc/62/25/79/180622579.db2.gz RGGYDCAIYNGYJH-UHFFFAOYSA-N 0 0 212.322 1.858 10 0 BDAERN Cn1c2occc2c(=O)c2cc(O)ccc21 ZINC000015222408 180626271 /nfs/dbraw/zinc/62/62/71/180626271.db2.gz USBRXKRFIPTWNC-UHFFFAOYSA-N 0 0 215.208 1.990 10 0 biogenic,in-vitro BDAERN C=C(Cl)C(=O)N[C@@]1(C)CCCOC1 ZINC000307234031 351700829 /nfs/dbraw/zinc/70/08/29/351700829.db2.gz RFGWSZVNGJYRPR-VIFPVBQESA-N 0 0 203.669 1.424 10 0 BDAERN Cn1cc(C=O)c(-c2ccc3c(c2)OCCO3)n1 ZINC000037302714 180636552 /nfs/dbraw/zinc/63/65/52/180636552.db2.gz TYRSVUFHSYQWFW-UHFFFAOYSA-N 0 0 244.250 1.671 10 0 BDAERN CS[C@@H]1CCN(c2cccnc2N)C1 ZINC000307238046 351727585 /nfs/dbraw/zinc/72/75/85/351727585.db2.gz GZVSOLXANRQJPZ-MRVPVSSYSA-N 0 0 209.318 1.606 10 0 BDAERN C[C@@H](CC(C)(C)O)Nc1ncc(N)s1 ZINC000307242800 351748060 /nfs/dbraw/zinc/74/80/60/351748060.db2.gz JOOWAWQEFIQSLA-LURJTMIESA-N 0 0 215.322 1.687 10 0 BDAERN CC(C)(C(=O)[O-])[C@@H]([NH3+])[C@]1(C)CCCS1 ZINC000307252872 351782359 /nfs/dbraw/zinc/78/23/59/351782359.db2.gz UAFDXIGJARZSJF-XCBNKYQSSA-N 0 0 217.334 1.710 10 0 BDAERN C[NH2+][C@H](c1csc(C)n1)[C@@H]1CCCO1 ZINC000307254393 351788749 /nfs/dbraw/zinc/78/87/49/351788749.db2.gz XSLHBKKXTZOEFC-VHSXEESVSA-N 0 0 212.318 1.891 10 0 BDAERN COC1CN(Cc2nnc(Cl)s2)C1 ZINC000307259939 351799690 /nfs/dbraw/zinc/79/96/90/351799690.db2.gz LKHMWSPXYZETIZ-UHFFFAOYSA-N 0 0 219.697 1.022 10 0 BDAERN C[C@@H]1CCC[C@]1(C(=O)[O-])c1nccn1C ZINC000307247513 351756101 /nfs/dbraw/zinc/75/61/01/351756101.db2.gz MUPXSARAOLFMGL-LDYMZIIASA-N 0 0 208.261 1.563 10 0 BDAERN C[C@@H](Nc1nc(N)ns1)C(C)(F)F ZINC000307274623 351830955 /nfs/dbraw/zinc/83/09/55/351830955.db2.gz NZEOWZXKDFFQIS-GSVOUGTGSA-N 0 0 208.237 1.576 10 0 BDAERN Cc1cccc(C(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)n1 ZINC000124516403 191142902 /nfs/dbraw/zinc/14/29/02/191142902.db2.gz CVUYVXLPLNNGAG-DMDPSCGWSA-N 0 0 246.310 1.233 10 0 BDAERN Nc1cc(Br)cc2c1OCC2=O ZINC000307267662 351814004 /nfs/dbraw/zinc/81/40/04/351814004.db2.gz JDAGYYSXAIUORS-UHFFFAOYSA-N 0 0 228.045 1.606 10 0 BDAERN O=C1CN[C@H](c2ccsc2)N1CCF ZINC000307303788 351928089 /nfs/dbraw/zinc/92/80/89/351928089.db2.gz BQZRGAXHLQBMRM-VIFPVBQESA-N 0 0 214.265 1.148 10 0 BDAERN Cn1cc(NCc2ccccn2)ccc1=O ZINC000037785308 180661662 /nfs/dbraw/zinc/66/16/62/180661662.db2.gz BRFBLSUIQPXJKD-UHFFFAOYSA-N 0 0 215.256 1.392 10 0 BDAERN Cn1cc(Sc2ncccc2N)cn1 ZINC000042405918 180664988 /nfs/dbraw/zinc/66/49/88/180664988.db2.gz AGQVYHYKBHZEAP-UHFFFAOYSA-N 0 0 206.274 1.549 10 0 BDAERN NC(=S)c1ccc(=O)n(Cc2ccccc2)c1 ZINC000307326975 352022906 /nfs/dbraw/zinc/02/29/06/352022906.db2.gz UPDNLJOZIONTQV-UHFFFAOYSA-N 0 0 244.319 1.531 10 0 BDAERN Cc1nnc(Cn2cc[nH]c2=S)s1 ZINC000307345694 352096911 /nfs/dbraw/zinc/09/69/11/352096911.db2.gz LALCAIVJEREDRW-UHFFFAOYSA-N 0 0 212.303 1.380 10 0 BDAERN CC(C)c1nccnc1N1CCC[C@H](CO)C1 ZINC000349531025 133888020 /nfs/dbraw/zinc/88/80/20/133888020.db2.gz XVJJPPJYQLBTHF-NSHDSACASA-N 0 0 235.331 1.809 10 0 BDAERN CS[C@@H]1CCC[N@@H+]([C@H](C)C(=O)[O-])CC1 ZINC000300890596 363109338 /nfs/dbraw/zinc/10/93/38/363109338.db2.gz UNKSWKZCLSBKAD-RKDXNWHRSA-N 0 0 217.334 1.677 10 0 BDAERN COCc1nnc(-c2cccc(C)c2)[nH]1 ZINC000040175811 352193428 /nfs/dbraw/zinc/19/34/28/352193428.db2.gz QGSCNJUAZHFJAK-UHFFFAOYSA-N 0 0 203.245 1.927 10 0 BDAERN C[C@H]1C[C@@](O)(Cc2nc(C(C)(C)C)no2)CO1 ZINC000536953959 538102254 /nfs/dbraw/zinc/10/22/54/538102254.db2.gz JJASSCIQVISDRW-QPUJVOFHSA-N 0 0 240.303 1.450 10 0 BDAERN Fc1cc(-n2cnc(C3CC3)n2)ncn1 ZINC000307350823 352248350 /nfs/dbraw/zinc/24/83/50/352248350.db2.gz UAMUMCWEQLYVJD-UHFFFAOYSA-N 0 0 205.196 1.074 10 0 BDAERN CC(C)(C)OC(=O)Nc1cnc(CO)o1 ZINC000725270304 538102741 /nfs/dbraw/zinc/10/27/41/538102741.db2.gz FTXCWLIQWZXDDG-UHFFFAOYSA-N 0 0 214.221 1.514 10 0 BDAERN CCCNS(=O)(=O)N[C@@H](C)CC1CC1 ZINC000408357269 535177198 /nfs/dbraw/zinc/17/71/98/535177198.db2.gz KBZZWPSNVXNPTQ-QMMMGPOBSA-N 0 0 220.338 1.009 10 0 BDAERN Cn1ccc(NC(=O)COc2ccccc2N)n1 ZINC000037559992 180710254 /nfs/dbraw/zinc/71/02/54/180710254.db2.gz FNGGUBZLOKBPAF-UHFFFAOYSA-N 0 0 246.270 1.020 10 0 BDAERN CC(C)[C@H](C)NC(=O)NC[C@H]1CCC[C@@H]1O ZINC000073441239 352402973 /nfs/dbraw/zinc/40/29/73/352402973.db2.gz HMWMQESPEVWQOQ-AXFHLTTASA-N 0 0 228.336 1.491 10 0 BDAERN CS[C@H]1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000383125384 352447082 /nfs/dbraw/zinc/44/70/82/352447082.db2.gz CXGWHTKAGNMFEL-VLEAKVRGSA-N 0 0 225.357 1.996 10 0 BDAERN C[C@@H]1SCC[C@@H]1Nc1ccc(N)nn1 ZINC000307366377 352453022 /nfs/dbraw/zinc/45/30/22/352453022.db2.gz NAIWOZVKJBGXDP-BQBZGAKWSA-N 0 0 210.306 1.365 10 0 BDAERN CCC(=O)N[C@H]1CCc2c1cccc2N ZINC000725271808 538103879 /nfs/dbraw/zinc/10/38/79/538103879.db2.gz TVMXIANFYJVJDV-NSHDSACASA-N 0 0 204.273 1.782 10 0 BDAERN Cc1cc(Cl)cc(S(N)(=O)=O)c1F ZINC000307388143 352547519 /nfs/dbraw/zinc/54/75/19/352547519.db2.gz NQFJKKGUCWTMRR-UHFFFAOYSA-N 0 0 223.656 1.435 10 0 BDAERN Cn1cc[nH+]c1N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070501436 180752103 /nfs/dbraw/zinc/75/21/03/180752103.db2.gz GEEQSBNJTITQPH-IUCAKERBSA-N 0 0 223.276 1.475 10 0 BDAERN C[C@H]1CC[NH2+]C[C@@H]1N=c1[n-]nc(C(F)F)s1 ZINC000389745682 352556744 /nfs/dbraw/zinc/55/67/44/352556744.db2.gz GAPOWKCKFWYOIR-WDSKDSINSA-N 0 0 248.302 1.308 10 0 BDAERN C[C@@H]1CC[NH2+]C[C@@H]1N=c1[n-]nc(C(F)F)s1 ZINC000389745677 352556932 /nfs/dbraw/zinc/55/69/32/352556932.db2.gz GAPOWKCKFWYOIR-RITPCOANSA-N 0 0 248.302 1.308 10 0 BDAERN Nc1ccccc1CNc1cnns1 ZINC000232291931 352605459 /nfs/dbraw/zinc/60/54/59/352605459.db2.gz HBEVCZKCLJZSTC-UHFFFAOYSA-N 0 0 206.274 1.732 10 0 BDAERN N[C@@H](c1ccns1)c1ccc(F)cn1 ZINC000307454399 352609030 /nfs/dbraw/zinc/60/90/30/352609030.db2.gz XMRNQYZPNSTCPW-SECBINFHSA-N 0 0 209.249 1.725 10 0 BDAERN CCOC(=O)c1sc(N)nc1C(F)F ZINC000498036783 352570521 /nfs/dbraw/zinc/57/05/21/352570521.db2.gz YBPZZUUATQBVIZ-UHFFFAOYSA-N 0 0 222.216 1.670 10 0 BDAERN CC[S@](=O)Nc1cccnc1Cl ZINC000307399540 352572099 /nfs/dbraw/zinc/57/20/99/352572099.db2.gz XBYKYOXXYYZHRN-LBPRGKRZSA-N 0 0 204.682 1.831 10 0 BDAERN NC(=O)CNc1cc(F)ccc1Br ZINC000232245771 352575451 /nfs/dbraw/zinc/57/54/51/352575451.db2.gz KNEIAPWKNYTJDA-UHFFFAOYSA-N 0 0 247.067 1.485 10 0 BDAERN Cc1csc(NCC2([S@@](C)=O)CC2)n1 ZINC000307403700 352577348 /nfs/dbraw/zinc/57/73/48/352577348.db2.gz CCEUCDJPQKVHBU-CQSZACIVSA-N 0 0 230.358 1.775 10 0 BDAERN Cc1nc(S[C@@H](C)CO)nc(C)c1C ZINC000307401011 352578308 /nfs/dbraw/zinc/57/83/08/352578308.db2.gz HUIWLINCPADRCS-LURJTMIESA-N 0 0 212.318 1.875 10 0 BDAERN C[C@@H](CO)[S@@](=O)c1ccc(F)cc1 ZINC000307407526 352581734 /nfs/dbraw/zinc/58/17/34/352581734.db2.gz LCUNNZGPXQRFFA-WPPNPWJKSA-N 0 0 202.250 1.314 10 0 BDAERN Cc1cc(C(=O)N[C@H]2C[C@@H]2C)nc(Cl)n1 ZINC000300974861 352581955 /nfs/dbraw/zinc/58/19/55/352581955.db2.gz XOVMUONRBCEEID-FSPLSTOPSA-N 0 0 225.679 1.577 10 0 BDAERN Cn1c(Br)nnc1-c1ccccn1 ZINC000075842622 187790171 /nfs/dbraw/zinc/79/01/71/187790171.db2.gz VSRDHNIBZKOHCM-UHFFFAOYSA-N 0 0 239.076 1.640 10 0 BDAERN O=C1CCCN1Cc1ccnc(Cl)n1 ZINC000307560300 352649515 /nfs/dbraw/zinc/64/95/15/352649515.db2.gz XMKGNZAFRAMUEY-UHFFFAOYSA-N 0 0 211.652 1.252 10 0 BDAERN COc1ccc(CNC(=O)C(C)C)cc1N ZINC000037905335 187770295 /nfs/dbraw/zinc/77/02/95/187770295.db2.gz LGKOSJIFQBONOY-UHFFFAOYSA-N 0 0 222.288 1.550 10 0 BDAERN NNCCc1ccsc1Br ZINC000307568827 352657161 /nfs/dbraw/zinc/65/71/61/352657161.db2.gz UNMVFUHTDHMIFZ-UHFFFAOYSA-N 0 0 221.123 1.516 10 0 BDAERN C[C@@H]1CCCC[C@@H]1[C@@H]1CC[NH2+][C@H]1C(=O)[O-] ZINC000307569121 352657823 /nfs/dbraw/zinc/65/78/23/352657823.db2.gz VMDDPQUCUOLHDI-VPOLOUISSA-N 0 0 211.305 1.875 10 0 BDAERN O[C@H]1CCC[C@@H]1Nc1nsnc1Cl ZINC000307585900 352660366 /nfs/dbraw/zinc/66/03/66/352660366.db2.gz NRIBNZZGBUZFKN-WHFBIAKZSA-N 0 0 219.697 1.517 10 0 BDAERN CN(C)NCCC(C)(C)NC(=O)OC(C)(C)C ZINC000307598114 352665960 /nfs/dbraw/zinc/66/59/60/352665960.db2.gz OUNGBAPRXNJFMK-UHFFFAOYSA-N 0 0 245.367 1.746 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)Cc2nccs2)O1 ZINC000229233659 352665966 /nfs/dbraw/zinc/66/59/66/352665966.db2.gz YDUBCBSAYHLSGW-APPZFPTMSA-N 0 0 211.286 1.822 10 0 BDAERN COc1ncc(C(=O)C2CCOCC2)s1 ZINC000307608578 352667406 /nfs/dbraw/zinc/66/74/06/352667406.db2.gz CUXDMKNYWNRDGW-UHFFFAOYSA-N 0 0 227.285 1.761 10 0 BDAERN Clc1nc(Cl)nc(NC[C@H]2CCCO2)n1 ZINC000061053036 187782917 /nfs/dbraw/zinc/78/29/17/187782917.db2.gz SSYGLIPLCLNTLR-RXMQYKEDSA-N 0 0 249.101 1.769 10 0 BDAERN O=C([O-])[C@]1(Cc2cscn2)CCC[NH2+]C1 ZINC000062851542 187784322 /nfs/dbraw/zinc/78/43/22/187784322.db2.gz 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CS[C@@H]1CC[C@H]1[N-]C(=O)C(F)(F)F ZINC000307632114 352724941 /nfs/dbraw/zinc/72/49/41/352724941.db2.gz PPGWMABGQZLVPD-RFZPGFLSSA-N 0 0 213.224 1.559 10 0 BDAERN C/C=C/C[C@H](CO)NC(=O)N[C@@H](C)C(C)C ZINC000185484422 187822526 /nfs/dbraw/zinc/82/25/26/187822526.db2.gz RJCBIKKVHCHYPW-PFDYWKIBSA-N 0 0 228.336 1.657 10 0 BDAERN CCCn1ncnc1[C@@H]1CCCC(=O)C1 ZINC000307648029 352738167 /nfs/dbraw/zinc/73/81/67/352738167.db2.gz FYUCHBNJNRVMKB-SECBINFHSA-N 0 0 207.277 1.915 10 0 BDAERN CC(C)[C@H](C)NC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000339436615 187840450 /nfs/dbraw/zinc/84/04/50/187840450.db2.gz KNYFFWKPUZJJGJ-MXWKQRLJSA-N 0 0 228.336 1.850 10 0 BDAERN O=c1cccc(-c2nnc(Br)o2)[nH]1 ZINC000232466907 352721038 /nfs/dbraw/zinc/72/10/38/352721038.db2.gz AODPFPMQPSPUES-UHFFFAOYSA-N 0 0 242.032 1.187 10 0 BDAERN CC1(C)CC(C(=O)N[C@@H]2CCCC[C@@H]2O)C1 ZINC000334202816 352796468 /nfs/dbraw/zinc/79/64/68/352796468.db2.gz SKTPVCNJMKJYTF-MNOVXSKESA-N 0 0 225.332 1.842 10 0 BDAERN CN1CC(=O)N[C@@H]1c1cc(Br)co1 ZINC000307683674 352836422 /nfs/dbraw/zinc/83/64/22/352836422.db2.gz UUHFJSJVPXWDAK-QMMMGPOBSA-N 0 0 245.076 1.102 10 0 BDAERN Clc1nc(N[C@H]2CCOC2)cs1 ZINC000307690764 352933624 /nfs/dbraw/zinc/93/36/24/352933624.db2.gz IEQYAZQROFOADI-YFKPBYRVSA-N 0 0 204.682 1.997 10 0 BDAERN Cc1cc(Sc2nc[nH]n2)nc(Cl)n1 ZINC000052815181 352983497 /nfs/dbraw/zinc/98/34/97/352983497.db2.gz LTTFWZJTGWNHSD-UHFFFAOYSA-N 0 0 227.680 1.708 10 0 BDAERN Cc1ccc(Cl)cc1OC(=O)CO ZINC000306153336 352984051 /nfs/dbraw/zinc/98/40/51/352984051.db2.gz ARODXVULEQBXOT-UHFFFAOYSA-N 0 0 200.621 1.546 10 0 BDAERN C[C@H](O)[C@H](O)c1cc(F)cc(F)c1F ZINC000306153204 352984085 /nfs/dbraw/zinc/98/40/85/352984085.db2.gz DRNWLETWWNJCMP-IGJIYHIXSA-N 0 0 206.163 1.518 10 0 BDAERN O=Cc1cccn1C[C@@H]1CCC[C@@H](O)C1 ZINC000306552160 353023962 /nfs/dbraw/zinc/02/39/62/353023962.db2.gz ARQBJWURJBEKJX-ZYHUDNBSSA-N 0 0 207.273 1.852 10 0 BDAERN C[C@@H](O)[C@H](C)Nc1cncc(Cl)n1 ZINC000306678593 353033985 /nfs/dbraw/zinc/03/39/85/353033985.db2.gz APIQDXIGJGVAHX-NTSWFWBYSA-N 0 0 201.657 1.311 10 0 BDAERN C[NH2+][C@H](CO)c1cscc1Br ZINC000306399233 353008769 /nfs/dbraw/zinc/00/87/69/353008769.db2.gz KBYBUZYFXIHSSW-SSDOTTSWSA-N 0 0 236.134 1.763 10 0 BDAERN Nc1ncn(-c2cccc(Br)c2)n1 ZINC000307169853 353059352 /nfs/dbraw/zinc/05/93/52/353059352.db2.gz ZEOCMCKPZHXION-UHFFFAOYSA-N 0 0 239.076 1.612 10 0 BDAERN Brc1csc(C2=NCCN2)c1 ZINC000307221179 353061647 /nfs/dbraw/zinc/06/16/47/353061647.db2.gz PNMFVMGDCGJIKP-UHFFFAOYSA-N 0 0 231.118 1.860 10 0 BDAERN Cc1csc(N2CCC[C@@H]2CCO)n1 ZINC000307258174 353064097 /nfs/dbraw/zinc/06/40/97/353064097.db2.gz JFOSGIHSQHMQES-SECBINFHSA-N 0 0 212.318 1.803 10 0 BDAERN CS(=O)(=O)N1CCC[C@@H](O)c2ccccc21 ZINC000164511469 353069484 /nfs/dbraw/zinc/06/94/84/353069484.db2.gz FPJGIVAIJJJQBF-LLVKDONJSA-N 0 0 241.312 1.280 10 0 BDAERN Cc1cc(F)c(C)c(S(N)(=O)=O)c1 ZINC000306786648 353037988 /nfs/dbraw/zinc/03/79/88/353037988.db2.gz PJDYZIJGVGOVHZ-UHFFFAOYSA-N 0 0 203.238 1.090 10 0 BDAERN C=C(Cl)C(=O)N[C@@H]1CSC[C@@H]1C ZINC000307050531 353051359 /nfs/dbraw/zinc/05/13/59/353051359.db2.gz HYQFKFPZLLZDDA-CAHLUQPWSA-N 0 0 205.710 1.607 10 0 BDAERN C[C@H]1SCC[C@H]1N1CCC(=O)CC1=O ZINC000307115852 353055872 /nfs/dbraw/zinc/05/58/72/353055872.db2.gz WUBWGARKUDRSCG-VXNVDRBHSA-N 0 0 213.302 1.072 10 0 BDAERN O=C(Cc1cccc(O)c1)N1C[C@H]2CCC[C@H]21 ZINC000334447897 353108117 /nfs/dbraw/zinc/10/81/17/353108117.db2.gz QPPGRGRGYLTBGL-DGCLKSJQSA-N 0 0 231.295 1.946 10 0 BDAERN Cc1cnc(C(=O)N[C@@H]2CCO[C@H]2C)c(O)c1 ZINC000344761312 353110711 /nfs/dbraw/zinc/11/07/11/353110711.db2.gz CFTUIIFPCMMDET-DTWKUNHWSA-N 0 0 236.271 1.003 10 0 BDAERN Cc1cccc(Br)c1C(=O)CN ZINC000307729320 353115109 /nfs/dbraw/zinc/11/51/09/353115109.db2.gz FUXKTYIPWINAIG-UHFFFAOYSA-N 0 0 228.089 1.899 10 0 BDAERN O=C1CN[C@@H](c2csc(Cl)c2Cl)N1 ZINC000307737826 353121963 /nfs/dbraw/zinc/12/19/63/353121963.db2.gz VOLIZOSFHCRUTL-SSDOTTSWSA-N 0 0 237.111 1.773 10 0 BDAERN C[C@H]1CCn2cc(Br)cc2C(=O)N1 ZINC000307745450 353124604 /nfs/dbraw/zinc/12/46/04/353124604.db2.gz RWWHNWAGXCAWFB-LURJTMIESA-N 0 0 243.104 1.773 10 0 BDAERN O[C@@H](Cc1cccs1)c1cncnc1 ZINC000052900252 353129918 /nfs/dbraw/zinc/12/99/18/353129918.db2.gz DFPCVNAOWNLSSM-JTQLQIEISA-N 0 0 206.270 1.814 10 0 BDAERN CNc1nccc(NCCC(F)F)n1 ZINC000307757177 353131324 /nfs/dbraw/zinc/13/13/24/353131324.db2.gz KEDBYYKZKZIHKO-UHFFFAOYSA-N 0 0 202.208 1.585 10 0 BDAERN COCc1cc(Cl)n2ncc(C)c2n1 ZINC000129457758 353132095 /nfs/dbraw/zinc/13/20/95/353132095.db2.gz PQXLQJBMLIRZSV-UHFFFAOYSA-N 0 0 211.652 1.838 10 0 BDAERN CC(C)(O)[C@H](O)c1ccc(F)c(F)c1 ZINC000232574918 353136476 /nfs/dbraw/zinc/13/64/76/353136476.db2.gz YVOZGFOUWBGRRJ-SECBINFHSA-N 0 0 202.200 1.769 10 0 BDAERN CN(C)N[C@@H]1Cc2ccc(Cl)cc2C1 ZINC000134032518 353151469 /nfs/dbraw/zinc/15/14/69/353151469.db2.gz BQVOLGYWKKPHBT-LLVKDONJSA-N 0 0 210.708 1.873 10 0 BDAERN CO[C@H]1CCCC[C@H]1n1cc(C)c(N)n1 ZINC000309013617 538110038 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Nc1nnc2scc(-c3cc[nH]c3)n12 ZINC000082532304 181815694 /nfs/dbraw/zinc/81/56/94/181815694.db2.gz XYCNAEXGWFCDGK-UHFFFAOYSA-N 0 0 205.246 1.368 10 0 BDAERN Cc1nn(C)cc1Nc1ccnc(Cl)n1 ZINC000230148154 371861440 /nfs/dbraw/zinc/86/14/40/371861440.db2.gz GBVUKBPXDIOQTL-UHFFFAOYSA-N 0 0 223.667 1.916 10 0 BDAERN CC(C)(Br)C(=O)N[C@H]1CCOC1 ZINC000162831526 371864189 /nfs/dbraw/zinc/86/41/89/371864189.db2.gz OJTGWLFGQHHAHG-LURJTMIESA-N 0 0 236.109 1.065 10 0 BDAERN C[C@H](CN1C(=S)N=NC1N)C(C)(C)C ZINC000163139926 371937701 /nfs/dbraw/zinc/93/77/01/371937701.db2.gz AJECTGXDVAKNDB-ZCFIWIBFSA-N 0 0 214.338 1.831 10 0 BDAERN Cc1cnc([C@@H](N)c2ccsc2)nc1 ZINC000132663751 371889494 /nfs/dbraw/zinc/88/94/94/371889494.db2.gz CWXTVYDDLHWTNU-VIFPVBQESA-N 0 0 205.286 1.895 10 0 BDAERN C[C@](O)(CO)c1ccc(F)c(Br)c1 ZINC000132783759 371923706 /nfs/dbraw/zinc/92/37/06/371923706.db2.gz WOXDORPBHSGSOD-VIFPVBQESA-N 0 0 249.079 1.788 10 0 BDAERN O=C(/C=C/c1ccc(F)cc1)NCc1cn[nH]c1 ZINC000038006723 181837487 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/nfs/dbraw/zinc/14/58/13/372145813.db2.gz RPVJYQVSGSYRDR-MRVPVSSYSA-N 0 0 210.302 1.602 10 0 BDAERN Nc1ccc(N2CCC2=O)c(Br)c1 ZINC000229684269 372180652 /nfs/dbraw/zinc/18/06/52/372180652.db2.gz NBRWOEGZWZSYQU-UHFFFAOYSA-N 0 0 241.088 1.768 10 0 BDAERN CC(C)[C@](C)(O)C[C@@H]1COCCC1=O ZINC000232735345 372155757 /nfs/dbraw/zinc/15/57/57/372155757.db2.gz FICRRYVHXOBNDT-MWLCHTKSSA-N 0 0 200.278 1.389 10 0 BDAERN S=C1N=NCN1C[C@H]1CSCCS1 ZINC000229622688 372174134 /nfs/dbraw/zinc/17/41/34/372174134.db2.gz AFBJDMHUXBCTDN-LURJTMIESA-N 0 0 233.387 1.415 10 0 BDAERN C[C@@H]1CN[C@H](c2c(Cl)cnn2C)S1 ZINC000307592483 372130447 /nfs/dbraw/zinc/13/04/47/372130447.db2.gz FFORMJLOSHXOAR-XRGYYRRGSA-N 0 0 217.725 1.797 10 0 BDAERN C[C@@]1(CC2CC2)[NH2+][C@H](C(=O)[O-])CS1 ZINC000229728323 372186017 /nfs/dbraw/zinc/18/60/17/372186017.db2.gz CDXVAXCSWXIVBR-IONNQARKSA-N 0 0 201.291 1.292 10 0 BDAERN CC[C@H]1CN(C[C@@H]2CCCO2)CCC1=O ZINC000229753157 372190826 /nfs/dbraw/zinc/19/08/26/372190826.db2.gz 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COC(=O)c1ncn(-c2cccc(Cl)c2)n1 ZINC000141024021 372856913 /nfs/dbraw/zinc/85/69/13/372856913.db2.gz RXZOQLKHYRTHFI-UHFFFAOYSA-N 0 0 237.646 1.707 10 0 BDAERN O=C(COc1ccccc1F)NCc1cn[nH]c1 ZINC000037983201 182003132 /nfs/dbraw/zinc/00/31/32/182003132.db2.gz IYVDTGFFONMUJK-UHFFFAOYSA-N 0 0 249.245 1.244 10 0 BDAERN COC(=O)c1cccc2c1CCCC2=O ZINC000039201273 372900140 /nfs/dbraw/zinc/90/01/40/372900140.db2.gz DFNWPCQCKKLLPR-UHFFFAOYSA-N 0 0 204.225 1.992 10 0 BDAERN O=C(C[C@@H]1C=CCC1)N[C@@H]1CCCn2ncnc21 ZINC000177574732 182013835 /nfs/dbraw/zinc/01/38/35/182013835.db2.gz BLMYMYFEZMISCS-GHMZBOCLSA-N 0 0 246.314 1.586 10 0 BDAERN O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCOCC1 ZINC000215917277 182022766 /nfs/dbraw/zinc/02/27/66/182022766.db2.gz ADTWOEOUGBZHRO-TUAOUCFPSA-N 0 0 223.316 1.672 10 0 BDAERN O=C(C[C@H]1C=CCC1)N[C@H]1CCc2ncnn2C1 ZINC000112661068 182024969 /nfs/dbraw/zinc/02/49/69/182024969.db2.gz KFOUKTJRUKRMPY-QWRGUYRKSA-N 0 0 246.314 1.065 10 0 BDAERN O=C(C[C@H]1C=CCC1)N[C@H]1CCCn2ncnc21 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/nfs/dbraw/zinc/17/36/25/374173625.db2.gz ZFHQHYCQHJXBAO-UHFFFAOYSA-N 0 0 204.204 1.967 10 0 BDAERN Nc1ccc(C(=O)c2ccco2)c(N)c1 ZINC000070671667 374173859 /nfs/dbraw/zinc/17/38/59/374173859.db2.gz ZAWCTSHVFUTYSP-UHFFFAOYSA-N 0 0 202.213 1.675 10 0 BDAERN O=C(NC[C@H]1CCCC[C@H]1O)c1cc[nH]c1 ZINC000155418137 182237976 /nfs/dbraw/zinc/23/79/76/182237976.db2.gz HFNKKMXHPPATGH-MWLCHTKSSA-N 0 0 222.288 1.296 10 0 BDAERN Cc1ccn(Cc2nnsc2Cl)n1 ZINC000070685250 374177194 /nfs/dbraw/zinc/17/71/94/374177194.db2.gz XELBODIXAFCYLJ-UHFFFAOYSA-N 0 0 214.681 1.745 10 0 BDAERN CC[C@@](C)(CO)Nc1cc(Cl)ncn1 ZINC000070898115 374226124 /nfs/dbraw/zinc/22/61/24/374226124.db2.gz ZXEYUESLQZAECE-VIFPVBQESA-N 0 0 215.684 1.703 10 0 BDAERN NC(=S)c1cnc(NCc2ccccc2)cn1 ZINC000071180612 374252887 /nfs/dbraw/zinc/25/28/87/374252887.db2.gz IFXSCRCCUOPNLU-UHFFFAOYSA-N 0 0 244.323 1.723 10 0 BDAERN O=C1CCCC[C@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000042401486 374269351 /nfs/dbraw/zinc/26/93/51/374269351.db2.gz 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207.229 1.184 10 0 BDAERN O=C([O-])[C@@H]1CC[C@H](Cc2cccc(O)c2)[NH2+]1 ZINC000083019870 182515719 /nfs/dbraw/zinc/51/57/19/182515719.db2.gz XMOVOQHRWZIKLT-KOLCDFICSA-N 0 0 221.256 1.140 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]CC[C@@H]1CC(F)(F)F ZINC000082373746 182518066 /nfs/dbraw/zinc/51/80/66/182518066.db2.gz XNXIYWOEPHBYHS-PHDIDXHHSA-N 0 0 211.183 1.249 10 0 BDAERN O=C([O-])[C@@]1([NH2+]C2CCCC2)CCCSC1 ZINC000061572638 182525092 /nfs/dbraw/zinc/52/50/92/182525092.db2.gz TVUAWTSCADTOCL-LLVKDONJSA-N 0 0 229.345 1.869 10 0 BDAERN O=C([C@@H]1C[C@@H]1C1CCCCC1)N1CC(CO)C1 ZINC000122493964 182626044 /nfs/dbraw/zinc/62/60/44/182626044.db2.gz NICZGUKMFBQSJW-CHWSQXEVSA-N 0 0 237.343 1.654 10 0 BDAERN O=C([C@H]1CCOC1)N1CCC(c2cc[nH]n2)CC1 ZINC000125765705 182638989 /nfs/dbraw/zinc/63/89/89/182638989.db2.gz DPPNVDWTENXVHY-NSHDSACASA-N 0 0 249.314 1.152 10 0 BDAERN O=C([C@H]1CCOC1)N(CCO)C1CCCCC1 ZINC000042512252 182639650 /nfs/dbraw/zinc/63/96/50/182639650.db2.gz WLQLKJOCNHZIKG-NSHDSACASA-N 0 0 241.331 1.177 10 0 BDAERN O=C(c1ccccc1)[C@@H](F)n1cncn1 ZINC000039055367 182677004 /nfs/dbraw/zinc/67/70/04/182677004.db2.gz STJYJUSOMHFBOJ-JTQLQIEISA-N 0 0 205.192 1.629 10 0 BDAERN O=C(c1ccnc(F)c1)N1CC(n2cccn2)C1 ZINC000360247905 182688999 /nfs/dbraw/zinc/68/89/99/182688999.db2.gz YWLJWCQPSPKSPM-UHFFFAOYSA-N 0 0 246.245 1.114 10 0 BDAERN O=C(c1ccncc1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000041117227 182689904 /nfs/dbraw/zinc/68/99/04/182689904.db2.gz TYBXJGCFBRDBHI-STQMWFEESA-N 0 0 246.310 1.865 10 0 BDAERN O=C(c1ccncc1F)N1C[C@@H]2CCC[C@@H]21 ZINC000334154379 182690271 /nfs/dbraw/zinc/69/02/71/182690271.db2.gz REHSMPMFGWBOKD-KWQFWETISA-N 0 0 220.247 1.845 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)NCC1(O)CCCC1 ZINC000191767104 259578467 /nfs/dbraw/zinc/57/84/67/259578467.db2.gz UOFAXDIQIMWJJA-QWRGUYRKSA-N 0 0 241.331 1.223 10 0 BDAERN O=C(c1cn(C[C@H]2CCCO2)nn1)C(F)(F)F ZINC000053648100 182696368 /nfs/dbraw/zinc/69/63/68/182696368.db2.gz PWKHCDFUSAELHQ-ZCFIWIBFSA-N 0 0 249.192 1.202 10 0 BDAERN O=C1NC[C@H](c2cccc(Br)c2)N1 ZINC000077387028 182814542 /nfs/dbraw/zinc/81/45/42/182814542.db2.gz PMXHISAOKKLLQE-MRVPVSSYSA-N 0 0 241.088 1.803 10 0 BDAERN O=C1NCCN1CCNc1ccc(F)c(F)c1 ZINC000020050396 182804478 /nfs/dbraw/zinc/80/44/78/182804478.db2.gz GJVIEMAKWDSBEM-UHFFFAOYSA-N 0 0 241.241 1.402 10 0 BDAERN O=CNCCc1ccnc2ccccc12 ZINC000039117532 182854272 /nfs/dbraw/zinc/85/42/72/182854272.db2.gz KTUDHFYAUMGWJL-UHFFFAOYSA-N 0 0 200.241 1.523 10 0 BDAERN O=c1[nH]cccc1-c1n[nH]c(C2CC2)n1 ZINC000058827440 182977773 /nfs/dbraw/zinc/97/77/73/182977773.db2.gz RWERVMOLWXCGIZ-UHFFFAOYSA-N 0 0 202.217 1.037 10 0 BDAERN O=c1ccn(-c2ccccc2)c(=S)[nH]1 ZINC000005593793 183004219 /nfs/dbraw/zinc/00/42/19/183004219.db2.gz HMXPTDAQUOGLOV-UHFFFAOYSA-N 0 0 204.254 1.895 10 0 BDAERN O=c1ccnc2sc(N[C@H]3CC=CCC3)nn21 ZINC000301321167 183005478 /nfs/dbraw/zinc/00/54/78/183005478.db2.gz GTWAIEABJQNDKD-QMMMGPOBSA-N 0 0 248.311 1.672 10 0 BDAERN O=c1cnccn1-c1ccc2c(c1)CCN2 ZINC000089209765 183006728 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/nfs/dbraw/zinc/39/82/89/385398289.db2.gz DLXPRIMXHZNATA-NSHDSACASA-N 0 0 246.310 1.632 10 0 BDAERN C=Cn1cc(CN2CCC[C@@H]2C(=O)OC)cn1 ZINC000193660786 385405884 /nfs/dbraw/zinc/40/58/84/385405884.db2.gz XXVPOQKCPHSGOZ-LLVKDONJSA-N 0 0 235.287 1.121 10 0 BDAERN COC[C@@H](C)N(C)C(=O)N[C@@H]1CCCOCC1 ZINC000181742610 385414206 /nfs/dbraw/zinc/41/42/06/385414206.db2.gz CQMQYYPWYBQOQK-GHMZBOCLSA-N 0 0 244.335 1.232 10 0 BDAERN CC(C)[C@@H]1OCC[C@H]1CNC(=O)NC1CC1 ZINC000487511774 385417356 /nfs/dbraw/zinc/41/73/56/385417356.db2.gz ICFRSVHCIKINKA-ONGXEEELSA-N 0 0 226.320 1.509 10 0 BDAERN CSCc1noc([C@@H]2CCCCN2)n1 ZINC000054493814 385450243 /nfs/dbraw/zinc/45/02/43/385450243.db2.gz ZUFQBVGVJBPLDK-ZETCQYMHSA-N 0 0 213.306 1.747 10 0 BDAERN COC[C@H](C)c1nc(-c2ccccn2)no1 ZINC000109501134 385451953 /nfs/dbraw/zinc/45/19/53/385451953.db2.gz PBIRALPUTLMUAH-QMMMGPOBSA-N 0 0 219.244 1.882 10 0 BDAERN COC[C@@H](C)C(=O)N[C@H](C)c1cccc(O)c1 ZINC000170894510 385453137 /nfs/dbraw/zinc/45/31/37/385453137.db2.gz WCEINVSQOOZLHV-NXEZZACHSA-N 0 0 237.299 1.852 10 0 BDAERN COC[C@H](C)C(=O)N(C)Cc1ccc(O)cc1 ZINC000170893103 385453458 /nfs/dbraw/zinc/45/34/58/385453458.db2.gz BSYJETHZFOTBIV-JTQLQIEISA-N 0 0 237.299 1.633 10 0 BDAERN COC(=O)c1cccc(C(=O)N[C@H]2C[C@@H]2C)c1 ZINC000171051051 385464525 /nfs/dbraw/zinc/46/45/25/385464525.db2.gz RNVFHNRHHDVCCK-KWQFWETISA-N 0 0 233.267 1.611 10 0 BDAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1ccnc(C)c1 ZINC000171180497 385471085 /nfs/dbraw/zinc/47/10/85/385471085.db2.gz ZFJXFKFDMQJSMI-UWVGGRQHSA-N 0 0 234.255 1.138 10 0 BDAERN NS(=O)(=O)Cc1cc2ccccc2s1 ZINC000156959590 385475622 /nfs/dbraw/zinc/47/56/22/385475622.db2.gz QFENDBVYNSADSZ-UHFFFAOYSA-N 0 0 227.310 1.690 10 0 BDAERN Cc1nscc1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000179671655 385482589 /nfs/dbraw/zinc/48/25/89/385482589.db2.gz BNKHNZMOSMZOID-WCBMZHEXSA-N 0 0 240.328 1.749 10 0 BDAERN CSCC[C@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568093 385458832 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C[C@H](NC(=O)NC1CCC1)[C@H]1CCCO1 ZINC000122871959 176800488 /nfs/dbraw/zinc/80/04/88/176800488.db2.gz OBTZJLLASGVPSL-WCBMZHEXSA-N 0 0 212.293 1.406 10 0 BDAERN C[C@H](NC(=O)[C@@H]1[C@H](C)C1(F)F)c1cn[nH]c1 ZINC000408230681 176811478 /nfs/dbraw/zinc/81/14/78/176811478.db2.gz CNCIIKXIKSRZDN-HAFWLYHUSA-N 0 0 229.230 1.488 10 0 BDAERN C[C@H](NC(=O)c1cccnc1F)[C@H]1CCCO1 ZINC000229918591 176820215 /nfs/dbraw/zinc/82/02/15/176820215.db2.gz MVKANFKNDYLXAJ-WCBMZHEXSA-N 0 0 238.262 1.518 10 0 BDAERN C[C@H]([NH2+]C1CCCCCC1)c1nnn[n-]1 ZINC000044888748 176830082 /nfs/dbraw/zinc/83/00/82/176830082.db2.gz DYILVGOXPUKEOX-QMMMGPOBSA-N 0 0 209.297 1.573 10 0 BDAERN C[C@H](O)CSc1ccc(F)cc1N ZINC000037688095 176994112 /nfs/dbraw/zinc/99/41/12/176994112.db2.gz RKYWHSRRKWJJGO-LURJTMIESA-N 0 0 201.266 1.881 10 0 BDAERN C[C@@H](Nc1nnc(C2CC2)s1)[C@H](C)O ZINC000306533986 177005570 /nfs/dbraw/zinc/00/55/70/177005570.db2.gz KMUZGCYIRXIDEX-RITPCOANSA-N 0 0 213.306 1.597 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)c1ccoc1Cl ZINC000307214210 177012044 /nfs/dbraw/zinc/01/20/44/177012044.db2.gz RJYJBTBCRHNBNI-WDSKDSINSA-N 0 0 217.652 1.432 10 0 BDAERN C[C@H](O)c1ccc(OCCO)c(Cl)c1 ZINC000041229369 177016969 /nfs/dbraw/zinc/01/69/69/177016969.db2.gz PJRONYNHJTZGEE-ZETCQYMHSA-N 0 0 216.664 1.764 10 0 BDAERN C[C@H](O)c1ccc(N(C)CC(=O)N(C)C)cc1 ZINC000035631778 177017574 /nfs/dbraw/zinc/01/75/74/177017574.db2.gz RNNLNGZEJKHYKU-JTQLQIEISA-N 0 0 236.315 1.264 10 0 BDAERN C[C@H](Oc1cc(Cl)ccc1N)C(=O)N(C)C ZINC000051609154 177022261 /nfs/dbraw/zinc/02/22/61/177022261.db2.gz OGXXEZXAULIGQB-ZETCQYMHSA-N 0 0 242.706 1.778 10 0 BDAERN C[C@H](Oc1ccc(N)c(Cl)c1)C(=O)N(C)C ZINC000050470917 177023428 /nfs/dbraw/zinc/02/34/28/177023428.db2.gz DDUPLQDLTGCBBQ-ZETCQYMHSA-N 0 0 242.706 1.778 10 0 BDAERN C[C@H](Oc1cccc2c1OC(C)(C)C2)C(N)=O ZINC000057622901 177024128 /nfs/dbraw/zinc/02/41/28/177024128.db2.gz MNSXYQSTKMLYRH-QMMMGPOBSA-N 0 0 235.283 1.653 10 0 BDAERN C[C@H](Oc1ccccc1N)C(=O)N1CCCC1 ZINC000037985380 177024577 /nfs/dbraw/zinc/02/45/77/177024577.db2.gz SPDPIBIZSHSGLB-JTQLQIEISA-N 0 0 234.299 1.659 10 0 BDAERN C[C@H]([NH3+])c1ccccc1O[C@@H](C)C(=O)[O-] ZINC000043623794 177024800 /nfs/dbraw/zinc/02/48/00/177024800.db2.gz NLGRARYUFHWHFC-YUMQZZPRSA-N 0 0 209.245 1.558 10 0 BDAERN C[C@H](Oc1ccccc1CO)C(=O)N1CCCC1 ZINC000020423056 177024836 /nfs/dbraw/zinc/02/48/36/177024836.db2.gz LKQPIALGXADALW-NSHDSACASA-N 0 0 249.310 1.569 10 0 BDAERN C[C@H](Sc1ncccc1N)C(=O)N(C)C ZINC000037190968 177029745 /nfs/dbraw/zinc/02/97/45/177029745.db2.gz MTUJABKMVHPPKK-ZETCQYMHSA-N 0 0 225.317 1.233 10 0 BDAERN C[C@H](c1ccc(Cl)cc1)[C@@H]([NH3+])C(=O)[O-] ZINC000075623212 177033550 /nfs/dbraw/zinc/03/35/50/177033550.db2.gz HPDVYZIJIBPYHI-HZGVNTEJSA-N 0 0 213.664 1.855 10 0 BDAERN C[C@H](c1cccc(N)c1)N1CCCNC1=O ZINC000043323216 177037030 /nfs/dbraw/zinc/03/70/30/177037030.db2.gz QCBCNFDXBMKAQF-SECBINFHSA-N 0 0 219.288 1.745 10 0 BDAERN C[C@H](c1ccccc1)[C@H]([NH3+])c1nnn[n-]1 ZINC000041046534 177040655 /nfs/dbraw/zinc/04/06/55/177040655.db2.gz HMRALZWAXGNQKU-APPZFPTMSA-N 0 0 203.249 1.003 10 0 BDAERN C[C@H](c1ccccc1N)N1CCCC1=O ZINC000037177812 177042546 /nfs/dbraw/zinc/04/25/46/177042546.db2.gz JUNMVTCBOVTCLZ-SECBINFHSA-N 0 0 204.273 1.952 10 0 BDAERN C[C@H](c1cccnc1)N(C)C(=O)c1nccn1C ZINC000215174331 177045052 /nfs/dbraw/zinc/04/50/52/177045052.db2.gz UDDKQNUJSNBCDV-SNVBAGLBSA-N 0 0 244.298 1.648 10 0 BDAERN C[C@H](c1cccs1)N1CC[C@@H]([NH3+])C1=O ZINC000049648770 177049205 /nfs/dbraw/zinc/04/92/05/177049205.db2.gz XDKBRYJLUBAXHU-HTQZYQBOSA-N 0 0 210.302 1.369 10 0 BDAERN C[C@H]1CCCC[C@@H]1N(C)c1ccc(CO)nn1 ZINC000042609794 177082182 /nfs/dbraw/zinc/08/21/82/177082182.db2.gz LTHMCDGLPNVBCT-JQWIXIFHSA-N 0 0 235.331 1.984 10 0 BDAERN C[C@H]1CCCN(C(=O)COc2ccccc2N)C1 ZINC000021958641 177092224 /nfs/dbraw/zinc/09/22/24/177092224.db2.gz GHVSKRIGJVHWLP-NSHDSACASA-N 0 0 248.326 1.906 10 0 BDAERN C[C@H]1CCCN1C(=O)c1cccc(C(N)=S)c1 ZINC000037912154 177108181 /nfs/dbraw/zinc/10/81/81/177108181.db2.gz DKYMYPOYZOMKNX-VIFPVBQESA-N 0 0 248.351 1.945 10 0 BDAERN C[C@@H]1CCC[C@H](C)N1C(=O)c1c[nH]nc1N ZINC000036939814 177116063 /nfs/dbraw/zinc/11/60/63/177116063.db2.gz JCPZFFDZHAYKRL-OCAPTIKFSA-N 0 0 222.292 1.395 10 0 BDAERN C[C@@H]1C[C@@H](C)CCN1C(=O)c1c[nH]nc1N ZINC000051750451 177153208 /nfs/dbraw/zinc/15/32/08/177153208.db2.gz DKIVCKGSBNSWPF-JGVFFNPUSA-N 0 0 222.292 1.253 10 0 BDAERN C[C@H]1CCN(S(=O)(=O)c2cc(N)cs2)C1 ZINC000041044030 177169382 /nfs/dbraw/zinc/16/93/82/177169382.db2.gz PNBBKAMEISGYIE-ZETCQYMHSA-N 0 0 246.357 1.361 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)Nc2ccncc2)O1 ZINC000124531302 177181850 /nfs/dbraw/zinc/18/18/50/177181850.db2.gz MXPUUJLPPDRHRH-WPRPVWTQSA-N 0 0 206.245 1.588 10 0 BDAERN C[C@H]1CN(C(=O)Nc2ccon2)C[C@H](C)O1 ZINC000170588445 177221266 /nfs/dbraw/zinc/22/12/66/177221266.db2.gz BRTNFFXFYPQRKR-YUMQZZPRSA-N 0 0 225.248 1.316 10 0 BDAERN C[C@H]1CN(C(=O)c2ncccc2O)CCS1 ZINC000122538230 177231890 /nfs/dbraw/zinc/23/18/90/177231890.db2.gz YSQXCINXGCSXET-QMMMGPOBSA-N 0 0 238.312 1.365 10 0 BDAERN C[C@H]1CN(Cc2nccn2C(F)F)C[C@H](C)O1 ZINC000073599312 177272410 /nfs/dbraw/zinc/27/24/10/177272410.db2.gz XTGKEUCFSLLWKN-IUCAKERBSA-N 0 0 245.273 1.887 10 0 BDAERN C[C@H]1COCCO[C@H]1OC1CCCC1 ZINC000219247792 177293183 /nfs/dbraw/zinc/29/31/83/177293183.db2.gz JFZALTRCHCCLHY-ONGXEEELSA-N 0 0 200.278 1.955 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)/C=C/c1ccc[nH]1 ZINC000188120982 177297517 /nfs/dbraw/zinc/29/75/17/177297517.db2.gz NSVWAJIRLHSBHM-SKUMGHAQSA-N 0 0 234.299 1.664 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cccc(O)c1 ZINC000182492812 177297833 /nfs/dbraw/zinc/29/78/33/177297833.db2.gz KTHNHIWVEOSLMX-AOOOYVTPSA-N 0 0 235.283 1.642 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ncccc1O ZINC000153876054 177297927 /nfs/dbraw/zinc/29/79/27/177297927.db2.gz VXBLPVAQYIQKRK-DTORHVGOSA-N 0 0 236.271 1.037 10 0 BDAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc[nH]c1 ZINC000155100016 177298035 /nfs/dbraw/zinc/29/80/35/177298035.db2.gz JYXHYPIECCHVQW-DTORHVGOSA-N 0 0 208.261 1.264 10 0 BDAERN C[C@@H]1COC[C@H](C)N1Cc1cn2ccccc2n1 ZINC000120804718 177299197 /nfs/dbraw/zinc/29/91/97/177299197.db2.gz ZNLZVYREGPAOPL-TXEJJXNPSA-N 0 0 245.326 1.944 10 0 BDAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccncc1F ZINC000127472966 177299273 /nfs/dbraw/zinc/29/92/73/177299273.db2.gz MGKFBIQAQJUJAM-IUCAKERBSA-N 0 0 238.262 1.470 10 0 BDAERN C[C@H]1C[C@@H](Nc2ccccc2N)CC(=O)O1 ZINC000090376600 177334465 /nfs/dbraw/zinc/33/44/65/177334465.db2.gz XKIJFEXOEGZMOH-DTWKUNHWSA-N 0 0 220.272 1.775 10 0 BDAERN C[C@H]1C[C@@H]1C(=O)N1CCc2ccc(N)cc21 ZINC000019874707 177340077 /nfs/dbraw/zinc/34/00/77/177340077.db2.gz MJXMQUCVFGBWNZ-KWQFWETISA-N 0 0 216.284 1.814 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)NCc1ccsc1 ZINC000075979312 177347051 /nfs/dbraw/zinc/34/70/51/177347051.db2.gz HJZIYRPPAIEQLN-CBAPKCEASA-N 0 0 210.302 1.956 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)Nc1nc2ccccn2n1 ZINC000184399429 177347822 /nfs/dbraw/zinc/34/78/22/177347822.db2.gz NQBNRAZEDDNALR-YUMQZZPRSA-N 0 0 231.259 1.259 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)c1ccc2nccn2c1 ZINC000171926272 177349097 /nfs/dbraw/zinc/34/90/97/177349097.db2.gz ZBHUQEVSNJRSCI-WPRPVWTQSA-N 0 0 215.256 1.473 10 0 BDAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1cc(N)cs1 ZINC000052272520 177350076 /nfs/dbraw/zinc/35/00/76/177350076.db2.gz MFULCKZQLNDCIY-FSPLSTOPSA-N 0 0 232.330 1.017 10 0 BDAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1cc(N)ccc1F ZINC000052272126 177350189 /nfs/dbraw/zinc/35/01/89/177350189.db2.gz YJOSHBGHEPLMEJ-RCOVLWMOSA-N 0 0 244.291 1.095 10 0 BDAERN C[C@H]1C[C@@H]1Nc1nccn(C(C)(C)C)c1=O ZINC000061766584 177350711 /nfs/dbraw/zinc/35/07/11/177350711.db2.gz HKTMVCRUOIJZBI-IUCAKERBSA-N 0 0 221.304 1.819 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(F)cc1 ZINC000076099792 177382930 /nfs/dbraw/zinc/38/29/30/177382930.db2.gz WWTJGEOSPYKZKX-OIBJUYFYSA-N 0 0 236.246 1.289 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)NCCc1cccs1 ZINC000170808936 177383883 /nfs/dbraw/zinc/38/38/83/177383883.db2.gz WCELWYTWUXZCSX-WCBMZHEXSA-N 0 0 224.329 1.998 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)c1cc2ccccc2[nH]c1=O ZINC000171056486 177384997 /nfs/dbraw/zinc/38/49/97/177384997.db2.gz ILXHIGVOOJXONC-QPUJVOFHSA-N 0 0 242.278 1.666 10 0 BDAERN C[C@H]1Cc2cc(N)ccc2N1C(=O)[C@H]1CCCO1 ZINC000036742591 177388810 /nfs/dbraw/zinc/38/88/10/177388810.db2.gz NJKMFECOBSKLSS-TVQRCGJNSA-N 0 0 246.310 1.725 10 0 BDAERN C[C@H]1Cc2ccccc2N1CC(N)=S ZINC000019478682 177390278 /nfs/dbraw/zinc/39/02/78/177390278.db2.gz QVUQWLSDVZRPFK-QMMMGPOBSA-N 0 0 206.314 1.724 10 0 BDAERN C[C@H]1NC(=O)CC[C@@H]1Nc1ccnc(Cl)c1 ZINC000281666990 177393302 /nfs/dbraw/zinc/39/33/02/177393302.db2.gz PHERWCSACHMTQK-APPZFPTMSA-N 0 0 239.706 1.814 10 0 BDAERN C[C@H]1OCCN1C(=O)Nc1ccccc1 ZINC000074905235 177399554 /nfs/dbraw/zinc/39/95/54/177399554.db2.gz VOGZPBCUFDPQTN-SECBINFHSA-N 0 0 206.245 1.897 10 0 BDAERN C[C@H]1OCC[C@H]1NC(=O)c1ccncc1F ZINC000163008640 177406328 /nfs/dbraw/zinc/40/63/28/177406328.db2.gz ZOVYTWFOTIUQHB-GMSGAONNSA-N 0 0 224.235 1.128 10 0 BDAERN C[C@](Nc1cccc(F)c1)(C(N)=O)C1CC1 ZINC000037945010 177445827 /nfs/dbraw/zinc/44/58/27/177445827.db2.gz KSBJJMBXPFGGKR-GFCCVEGCSA-N 0 0 222.263 1.892 10 0 BDAERN Cc1n[nH]cc1C(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000070938104 177543935 /nfs/dbraw/zinc/54/39/35/177543935.db2.gz WQHUIRFYNOFFIV-RYUDHWBXSA-N 0 0 249.314 1.502 10 0 BDAERN Cc1c(N)cc(C(=O)N[C@H]2C[C@H]2C)cc1F ZINC000052268395 177609546 /nfs/dbraw/zinc/60/95/46/177609546.db2.gz CTFQIFVYQFOUIK-KBUNVGBDSA-N 0 0 222.263 1.855 10 0 BDAERN Cc1c(N)cccc1NC[C@H]1COCCO1 ZINC000062724836 177613656 /nfs/dbraw/zinc/61/36/56/177613656.db2.gz ZYFAJXQIYLCFIA-JTQLQIEISA-N 0 0 222.288 1.405 10 0 BDAERN Cc1c(N)cccc1N1C(=O)C[C@@H](C)C1=O ZINC000103378417 177614513 /nfs/dbraw/zinc/61/45/13/177614513.db2.gz PTIVTESSPBRKRB-SSDOTTSWSA-N 0 0 218.256 1.477 10 0 BDAERN Cc1c(N)cccc1O[C@H]1CCCCNC1=O ZINC000035283086 177615085 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CCCC[C@@H](CC)COC(=O)[C@@H]1CNC(=O)C1 ZINC000171484194 640978897 /nfs/dbraw/zinc/97/88/97/640978897.db2.gz CRWGJODFLPUSFK-MNOVXSKESA-N 0 0 241.331 1.882 10 0 BDAERN O=C(OC1CCCCCCC1)[C@H]1CNC(=O)C1 ZINC000171482514 640979397 /nfs/dbraw/zinc/97/93/97/640979397.db2.gz OALUNYBXBMYPHG-SNVBAGLBSA-N 0 0 239.315 1.779 10 0 BDAERN CCc1ccccc1OC(=O)[C@H]1CNC(=O)C1 ZINC000171480399 640983521 /nfs/dbraw/zinc/98/35/21/640983521.db2.gz VJNTXPDBSMAIKL-SNVBAGLBSA-N 0 0 233.267 1.291 10 0 BDAERN Clc1ccc(N2CCn3ccnc3C2)nn1 ZINC000062328923 641040565 /nfs/dbraw/zinc/04/05/65/641040565.db2.gz CRXUZTNTPVWSCW-UHFFFAOYSA-N 0 0 235.678 1.347 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)C(F)(F)C(F)F ZINC000231349632 641161388 /nfs/dbraw/zinc/16/13/88/641161388.db2.gz WTUBIQIYEDATGT-CRCLSJGQSA-N 0 0 229.173 1.180 10 0 BDAERN CC(C)[C@@H](C)NC(=O)N1CCC2(C1)OCCO2 ZINC000173330262 641170094 /nfs/dbraw/zinc/17/00/94/641170094.db2.gz QCDVUSIILJZLHY-SNVBAGLBSA-N 0 0 242.319 1.189 10 0 BDAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccnc(F)c1 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/nfs/dbraw/zinc/60/39/19/641603919.db2.gz DWJRULUHODKNHX-RKDXNWHRSA-N 0 0 239.246 1.803 10 0 BDAERN Cc1c(Cl)cnn1CN1C[C@@H](C)O[C@H](C)C1 ZINC000156453547 641608029 /nfs/dbraw/zinc/60/80/29/641608029.db2.gz RTNBBOJSPZBWFS-RKDXNWHRSA-N 0 0 243.738 1.912 10 0 BDAERN CC(C)[NH2+][C@@](C)(CCn1cccn1)C(=O)[O-] ZINC000045435176 641612593 /nfs/dbraw/zinc/61/25/93/641612593.db2.gz GULHWAOIGBJEBY-NSHDSACASA-N 0 0 225.292 1.115 10 0 BDAERN CCC[C@@H](CC)OC(=O)[C@H]1CNC(=O)C1 ZINC000157265927 641615884 /nfs/dbraw/zinc/61/58/84/641615884.db2.gz TZFPXYUAHJTVON-RKDXNWHRSA-N 0 0 213.277 1.244 10 0 BDAERN CC(C)[C@@H](O)Cc1nc([C@@H]2CC23CC3)no1 ZINC000351294074 641728559 /nfs/dbraw/zinc/72/85/59/641728559.db2.gz DJFQJFDXIMIRNP-IUCAKERBSA-N 0 0 222.288 1.897 10 0 BDAERN Cc1nc(NC[C@@H](O)C(C)(C)C)cc(=O)[nH]1 ZINC000324405088 641831757 /nfs/dbraw/zinc/83/17/57/641831757.db2.gz IOTNVRRKLMRWMF-MRVPVSSYSA-N 0 0 225.292 1.310 10 0 BDAERN Cc1cc[nH]c(=NNC(=O)[C@@H]2CCCO[C@H]2C)c1 ZINC000190441867 641866060 /nfs/dbraw/zinc/86/60/60/641866060.db2.gz BHZALKYDZFLHDK-WDEREUQCSA-N 0 0 249.314 1.648 10 0 BDAERN CCCCOC(=O)CCN1[C@H](C)COC[C@@H]1C ZINC000077657544 641870599 /nfs/dbraw/zinc/87/05/99/641870599.db2.gz HHCLAXLAOLFRJM-TXEJJXNPSA-N 0 0 243.347 1.829 10 0 BDAERN CCC(C)(CC)C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000191855252 641949225 /nfs/dbraw/zinc/94/92/25/641949225.db2.gz ZZAWRJVFCUYWJE-MNOVXSKESA-N 0 0 227.348 1.900 10 0 BDAERN COCCOCCOC(=O)[C@H]1CCCO[C@@H]1C ZINC000192104651 641961795 /nfs/dbraw/zinc/96/17/95/641961795.db2.gz IUEFQIJIXCTEEH-MNOVXSKESA-N 0 0 246.303 1.008 10 0 BDAERN O=Cc1c(-n2cccn2)nc2ccccn12 ZINC000035433363 642329741 /nfs/dbraw/zinc/32/97/41/642329741.db2.gz MOIJJYGUOLPTCU-UHFFFAOYSA-N 0 0 212.212 1.333 10 0 BDAERN C[C@@H]1CCNc2nc(C(F)(F)F)nn21 ZINC000235290254 642429785 /nfs/dbraw/zinc/42/97/85/642429785.db2.gz OPHZZIQMFIYRSK-SCSAIBSYSA-N 0 0 206.171 1.674 10 0 BDAERN Cn1ncc(Cl)c1CNCc1ccccn1 ZINC000130204645 642453686 /nfs/dbraw/zinc/45/36/86/642453686.db2.gz OHMRZYPEDOUSDD-UHFFFAOYSA-N 0 0 236.706 1.758 10 0 BDAERN CCCC[C@@H](NC(C)(C)CO)C(=O)OC ZINC000232980551 642643118 /nfs/dbraw/zinc/64/31/18/642643118.db2.gz WGWWZBVMTNGXAK-SECBINFHSA-N 0 0 217.309 1.079 10 0 BDAERN COCCOCCC(=O)O[C@H](C)[C@H]1CCOC1 ZINC000175218922 642663114 /nfs/dbraw/zinc/66/31/14/642663114.db2.gz AVSFBKBVOYJAOS-MNOVXSKESA-N 0 0 246.303 1.008 10 0 BDAERN CCOCCCC(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000175252040 642666130 /nfs/dbraw/zinc/66/61/30/642666130.db2.gz RHRXFWBPJIDJAF-WDEREUQCSA-N 0 0 230.304 1.771 10 0 BDAERN CSC[C@H](C)C(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000175280881 642667187 /nfs/dbraw/zinc/66/71/87/642667187.db2.gz QMEUXNOIZPSNSA-IVZWLZJFSA-N 0 0 232.345 1.954 10 0 BDAERN CC(C)(F)C(=O)N[C@H]1CCCC[C@H]1O ZINC000305728812 642684219 /nfs/dbraw/zinc/68/42/19/642684219.db2.gz JQUGSYHSSUHLHZ-JGVFFNPUSA-N 0 0 203.257 1.154 10 0 BDAERN Cc1nnc(COC(=O)[C@@H]2C[C@@H]2C2CC2)n1C ZINC000175573270 642699652 /nfs/dbraw/zinc/69/96/52/642699652.db2.gz GVPUJBRATRSTPE-NXEZZACHSA-N 0 0 235.287 1.213 10 0 BDAERN CC(C)(C)CCc1noc([C@H]2COCCN2)n1 ZINC000305963604 642715337 /nfs/dbraw/zinc/71/53/37/642715337.db2.gz XGQZHKHPUFFYBV-SECBINFHSA-N 0 0 239.319 1.709 10 0 BDAERN C[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](c2ccc(F)cc2F)C1 ZINC000075930492 642839936 /nfs/dbraw/zinc/83/99/36/642839936.db2.gz NNYAWTJAAXJTQP-NXEZZACHSA-N 0 0 241.237 1.695 10 0 BDAERN Cc1cc(C)c([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c(C)c1 ZINC000069271967 642844740 /nfs/dbraw/zinc/84/47/40/642844740.db2.gz GKOFAWXKNSXPQR-RYUDHWBXSA-N 0 0 233.311 1.999 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)OC[C@@H]2COC(C)(C)O2)O1 ZINC000181197709 642847402 /nfs/dbraw/zinc/84/74/02/642847402.db2.gz LLASPDQFPQDQJF-OPRDCNLKSA-N 0 0 244.287 1.249 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccc2cccnc21 ZINC000069505676 642871532 /nfs/dbraw/zinc/87/15/32/642871532.db2.gz ASQSUHSWYZGJCV-VXGBXAGGSA-N 0 0 242.278 1.622 10 0 BDAERN C[C@H](OC(=O)c1c[nH]c(C#N)c1)[C@@H]1CCOC1 ZINC000181783148 642899891 /nfs/dbraw/zinc/89/98/91/642899891.db2.gz BKRIAEDRMZIRCW-DTWKUNHWSA-N 0 0 234.255 1.468 10 0 BDAERN C[C@@H]1CN(C(=O)Nc2ncccn2)C[C@@H](C)O1 ZINC000243033695 642988355 /nfs/dbraw/zinc/98/83/55/642988355.db2.gz IBNWDJRJDGDNOC-RKDXNWHRSA-N 0 0 236.275 1.118 10 0 BDAERN O=C(N[C@@H]1CCC[C@@H]1n1ccnc1)c1ccco1 ZINC000070257106 643005459 /nfs/dbraw/zinc/00/54/59/643005459.db2.gz KOCNYAQMHNQWNY-MNOVXSKESA-N 0 0 245.282 2.000 10 0 BDAERN Cc1c(Cl)cnn1C[C@H]([NH2+]C1CC1)C(=O)[O-] ZINC000070704630 643065452 /nfs/dbraw/zinc/06/54/52/643065452.db2.gz WHJAMZHEZLSACM-VIFPVBQESA-N 0 0 243.694 1.050 10 0 BDAERN C[C@@H]1C[C@H](C(=O)NN(C)C(N)=O)CC(C)(C)C1 ZINC000182967036 643074558 /nfs/dbraw/zinc/07/45/58/643074558.db2.gz LMVXXWABWFLERF-BDAKNGLRSA-N 0 0 241.335 1.491 10 0 BDAERN CC[C@@H](C)[C@@H](NC1CC(OC)C1)C(=O)OC ZINC000233976240 643142559 /nfs/dbraw/zinc/14/25/59/643142559.db2.gz PUFQYPNLUGMHOD-AGVGLQIMSA-N 0 0 229.320 1.341 10 0 BDAERN C[C@H]1NC(=O)CC[C@H]1Nc1nccs1 ZINC000306814548 643252538 /nfs/dbraw/zinc/25/25/38/643252538.db2.gz CBAGOKZQDWAVFS-RNFRBKRXSA-N 0 0 211.290 1.222 10 0 BDAERN CC(=O)c1csc([C@H](O)C(F)F)n1 ZINC000757132823 643258094 /nfs/dbraw/zinc/25/80/94/643258094.db2.gz UMPNTKFKQNQTSK-RXMQYKEDSA-N 0 0 207.201 1.644 10 0 BDAERN CCOC(=O)[C@@H](C)NC(=O)C1CC(C)C1 ZINC000084753326 643302785 /nfs/dbraw/zinc/30/27/85/643302785.db2.gz CGASNVSNHAFVRE-QJAFJHJLSA-N 0 0 213.277 1.100 10 0 BDAERN CC[C@@](C)(O)CNC(=O)N1CCCCC1 ZINC000082367637 643304290 /nfs/dbraw/zinc/30/42/90/643304290.db2.gz HKVGGTQOFQUEAM-LLVKDONJSA-N 0 0 214.309 1.343 10 0 BDAERN CC(=O)[C@H]1CCCN(Cc2cc(C)no2)C1 ZINC000082644695 643360448 /nfs/dbraw/zinc/36/04/48/643360448.db2.gz CGPMYZLWJJNUCI-NSHDSACASA-N 0 0 222.288 1.784 10 0 BDAERN CC(=O)[C@H]1CCCN(c2ccc(C)nn2)C1 ZINC000082644918 643361323 /nfs/dbraw/zinc/36/13/23/643361323.db2.gz PKOXEKRQQLXVNV-NSHDSACASA-N 0 0 219.288 1.590 10 0 BDAERN CC(=O)[C@@H]1CCCN(c2ncccn2)C1 ZINC000082644887 643361913 /nfs/dbraw/zinc/36/19/13/643361913.db2.gz KQNQVFSBJLURQN-SNVBAGLBSA-N 0 0 205.261 1.282 10 0 BDAERN COCC[C@H](N)c1nc(CC(C)(C)C)no1 ZINC000082673357 643364616 /nfs/dbraw/zinc/36/46/16/643364616.db2.gz ONLNTNHHPWQYMJ-QMMMGPOBSA-N 0 0 227.308 1.695 10 0 BDAERN Cc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cs1 ZINC000757192812 643364802 /nfs/dbraw/zinc/36/48/02/643364802.db2.gz OPPGAZFZIGDBEO-BDAKNGLRSA-N 0 0 211.286 1.444 10 0 BDAERN O=C([O-])[C@@H]1CC[C@@H](c2ccsc2)C[NH2+]1 ZINC000757211222 643369531 /nfs/dbraw/zinc/36/95/31/643369531.db2.gz HGTRZDRVGBTZMP-APPZFPTMSA-N 0 0 211.286 1.668 10 0 BDAERN O=C([O-])[C@H]1CC[NH2+]C[C@@H]1c1cccs1 ZINC000082953502 643390756 /nfs/dbraw/zinc/39/07/56/643390756.db2.gz QUVSWULMENGMQA-YUMQZZPRSA-N 0 0 211.286 1.526 10 0 BDAERN CS/C=C/C(=O)N[C@@H]1CCO[C@@H]1C ZINC000307064927 643403642 /nfs/dbraw/zinc/40/36/42/643403642.db2.gz IOFKSDHHFOVDMH-CTDODENGSA-N 0 0 201.291 1.157 10 0 BDAERN O=C(NC[C@H]1CCC=CO1)n1ccnc1 ZINC000307046055 643403809 /nfs/dbraw/zinc/40/38/09/643403809.db2.gz WYNVSHFPYGQVLD-SECBINFHSA-N 0 0 207.233 1.134 10 0 BDAERN CC[C@H]1OCC[C@@H]1C(=O)N(CC)CCCO ZINC000234075969 643426463 /nfs/dbraw/zinc/42/64/63/643426463.db2.gz APOPKVHUUCAIQB-WDEREUQCSA-N 0 0 229.320 1.032 10 0 BDAERN C[C@H]1C[C@H]1NC(=O)CC1(O)CCCCC1 ZINC000073327720 643436607 /nfs/dbraw/zinc/43/66/07/643436607.db2.gz DQGRNTJUPUAPJY-VHSXEESVSA-N 0 0 211.305 1.596 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc(F)c1F ZINC000068949431 643437020 /nfs/dbraw/zinc/43/70/20/643437020.db2.gz ICDRDXSQUYNCRX-JGVFFNPUSA-N 0 0 227.210 1.352 10 0 BDAERN C[C@H]1CN(C(=O)C2=CCCCO2)CCS1 ZINC000073385563 643452495 /nfs/dbraw/zinc/45/24/95/643452495.db2.gz JBUNNICDBZYWBX-VIFPVBQESA-N 0 0 227.329 1.645 10 0 BDAERN C[C@H](NC(=O)n1ccnc1)[C@H]1CCCOC1 ZINC000307387438 643457600 /nfs/dbraw/zinc/45/76/00/643457600.db2.gz MQDFBTQZEDBLSQ-UWVGGRQHSA-N 0 0 223.276 1.256 10 0 BDAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(O)(CC)CC ZINC000234088341 643469313 /nfs/dbraw/zinc/46/93/13/643469313.db2.gz KJRUPYLKHZNUAF-WDEREUQCSA-N 0 0 243.347 1.469 10 0 BDAERN C[C@@H]1C[C@@H](O)CN(c2ccnc(Cl)c2)C1 ZINC000307444991 643478674 /nfs/dbraw/zinc/47/86/74/643478674.db2.gz FAVSPAMZKNZESS-PSASIEDQSA-N 0 0 226.707 1.942 10 0 BDAERN Cc1c(C)c(N[C@H](C)[C@H](C)O)nnc1Cl ZINC000307492608 643487769 /nfs/dbraw/zinc/48/77/69/643487769.db2.gz ZGHNGBMJPRHGFC-SFYZADRCSA-N 0 0 229.711 1.928 10 0 BDAERN CC[C@H]1OCC[C@H]1C(=O)N1CC(O)(C(C)C)C1 ZINC000234124116 643497063 /nfs/dbraw/zinc/49/70/63/643497063.db2.gz PMRUKVMSBORKKE-GHMZBOCLSA-N 0 0 241.331 1.031 10 0 BDAERN C[NH2+][C@](C)(C[C@@H](C)n1ccnc1C)C(=O)[O-] ZINC000082800218 643525287 /nfs/dbraw/zinc/52/52/87/643525287.db2.gz UIZYUMGDENXKLC-LDYMZIIASA-N 0 0 225.292 1.205 10 0 BDAERN Cc1cc(C)cc(C(=O)N[C@H](C)[C@@H](C)O)c1 ZINC000346429175 643564603 /nfs/dbraw/zinc/56/46/03/643564603.db2.gz YJDPQGVXKOBPEE-GHMZBOCLSA-N 0 0 221.300 1.803 10 0 BDAERN Cc1cc(F)cc(C(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000346516157 643576318 /nfs/dbraw/zinc/57/63/18/643576318.db2.gz QMYLRSOHYWTINV-IUCAKERBSA-N 0 0 225.263 1.633 10 0 BDAERN 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/nfs/dbraw/zinc/27/25/61/344272561.db2.gz BUUKAMPTPBTGED-NSHDSACASA-N 0 0 240.347 1.591 10 0 BDAERN CCCC[C@@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C(=O)[O-] ZINC000091365413 344280299 /nfs/dbraw/zinc/28/02/99/344280299.db2.gz MHFVLQPXHMOQNR-BDAKNGLRSA-N 0 0 245.319 1.546 10 0 BDAERN CCOC(=O)[C@H](C)N1CCS[C@@H](C)C1 ZINC000221539666 259374909 /nfs/dbraw/zinc/37/49/09/259374909.db2.gz GDBWLTTZUUOWSR-IUCAKERBSA-N 0 0 217.334 1.375 10 0 BDAERN CC(=O)Nc1ccc(C2=NN(C)C(=O)CC2)cc1 ZINC000027881205 344315699 /nfs/dbraw/zinc/31/56/99/344315699.db2.gz LBXCDFOJHSGTBI-UHFFFAOYSA-N 0 0 245.282 1.601 10 0 BDAERN NNc1[nH+]cc(C(=O)[O-])c2ccccc21 ZINC000236257778 344328012 /nfs/dbraw/zinc/32/80/12/344328012.db2.gz GSZGWZPGENAISS-UHFFFAOYSA-N 0 0 203.201 1.219 10 0 BDAERN O=C1NCCCC[C@H]1SCCCF ZINC000162088398 133518357 /nfs/dbraw/zinc/51/83/57/133518357.db2.gz ICBKJTYLUKLXEQ-MRVPVSSYSA-N 0 0 205.298 1.748 10 0 BDAERN Nc1cc(SC[C@H]2CCCO2)ncn1 ZINC000236349551 344356208 /nfs/dbraw/zinc/35/62/08/344356208.db2.gz ZFWIDGVRDSDIEJ-SSDOTTSWSA-N 0 0 211.290 1.330 10 0 BDAERN CN(C)Cc1cc(Br)no1 ZINC000145639858 344360508 /nfs/dbraw/zinc/36/05/08/344360508.db2.gz ZOUKOVUBIHURQX-UHFFFAOYSA-N 0 0 205.055 1.499 10 0 BDAERN C[C@@H]1CCSCC[N@@H+]1C/C=C\C(=O)[O-] ZINC000385262677 344384889 /nfs/dbraw/zinc/38/48/89/344384889.db2.gz XBHZDHRGUQUMLK-PKRMOACSSA-N 0 0 215.318 1.455 10 0 BDAERN COC[C@@H](C)n1cc(Br)c(N)n1 ZINC000069901987 537845499 /nfs/dbraw/zinc/84/54/99/537845499.db2.gz ROTDCEGYFVIONI-RXMQYKEDSA-N 0 0 234.097 1.435 10 0 BDAERN COC(=O)[C@H]1CCN1C1CCC(F)(F)CC1 ZINC000215716040 344397106 /nfs/dbraw/zinc/39/71/06/344397106.db2.gz FIVKCIGLTIOJJG-SECBINFHSA-N 0 0 233.258 1.812 10 0 BDAERN Cc1ccc(Cl)cc1NNC(N)=S ZINC000071519546 178664464 /nfs/dbraw/zinc/66/44/64/178664464.db2.gz PJWZYZFEQYLIGZ-UHFFFAOYSA-N 0 0 215.709 1.809 10 0 BDAERN COC(=O)c1cocc2c(C=O)ccc1-2 ZINC000013385061 344418885 /nfs/dbraw/zinc/41/88/85/344418885.db2.gz PNHQFFOWCUDBPX-UHFFFAOYSA-N 0 0 204.181 1.984 10 0 biogenic BDAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](C)[C@@H](CO)C2)O1 ZINC000622216326 344448777 /nfs/dbraw/zinc/44/87/77/344448777.db2.gz ZEGJBFKYBYWTRS-IRCOFANPSA-N 0 0 241.331 1.031 10 0 BDAERN COc1ccc(Br)c(CO)c1N ZINC000127601249 344570719 /nfs/dbraw/zinc/57/07/19/344570719.db2.gz FZRZSRNHKIYDSU-UHFFFAOYSA-N 0 0 232.077 1.532 10 0 BDAERN O=C1CSC[C@H]1Cc1ccc(CO)cc1 ZINC000227576883 344538566 /nfs/dbraw/zinc/53/85/66/344538566.db2.gz HTYCASJBCXEJGG-LLVKDONJSA-N 0 0 222.309 1.654 10 0 BDAERN FC1(Cc2cn3ccsc3n2)CNC1 ZINC000158133457 344550177 /nfs/dbraw/zinc/55/01/77/344550177.db2.gz LANAYXMGGFMKEN-UHFFFAOYSA-N 0 0 211.265 1.250 10 0 BDAERN CCOC(=O)Cc1cccc(C=O)c1F ZINC000396097166 344598956 /nfs/dbraw/zinc/59/89/56/344598956.db2.gz NDCFIJCYMGNAQB-UHFFFAOYSA-N 0 0 210.204 1.744 10 0 BDAERN COC(=O)c1ccc([N+](=O)[O-])c(F)c1N ZINC000396062854 344593011 /nfs/dbraw/zinc/59/30/11/344593011.db2.gz XCZBVKLQPZWVAO-UHFFFAOYSA-N 0 0 214.152 1.103 10 0 BDAERN COC(=O)c1ccc(C)c([N+](=O)[O-])c1F ZINC000396123237 344608937 /nfs/dbraw/zinc/60/89/37/344608937.db2.gz YNBXRNUWQKSSEH-UHFFFAOYSA-N 0 0 213.164 1.829 10 0 BDAERN CCOC(=O)c1cc(F)c(F)c(F)c1O ZINC000396126273 344609907 /nfs/dbraw/zinc/60/99/07/344609907.db2.gz MRDPISQLSMOUII-UHFFFAOYSA-N 0 0 220.146 1.986 10 0 BDAERN CCOC(=O)c1ccc(C#N)c(C=O)c1O ZINC000396133753 344612231 /nfs/dbraw/zinc/61/22/31/344612231.db2.gz ARDYZBNILMPUFI-UHFFFAOYSA-N 0 0 219.196 1.253 10 0 BDAERN COC(=O)Cc1c(OC)ccc(F)c1C#N ZINC000396134789 344612528 /nfs/dbraw/zinc/61/25/28/344612528.db2.gz FMWXOSKQNZJERI-UHFFFAOYSA-N 0 0 223.203 1.421 10 0 BDAERN COC(=O)Cc1cc(F)cc(C#N)c1OC ZINC000396134040 344612714 /nfs/dbraw/zinc/61/27/14/344612714.db2.gz BSPGANHCIOEVHG-UHFFFAOYSA-N 0 0 223.203 1.421 10 0 BDAERN COC(=O)Cc1c(F)cc(C#N)cc1OC ZINC000396138210 344614160 /nfs/dbraw/zinc/61/41/60/344614160.db2.gz REYBCNJAAXNGOW-UHFFFAOYSA-N 0 0 223.203 1.421 10 0 BDAERN CCOC(=O)c1cc(F)cc(C=O)c1C#N ZINC000396141013 344615417 /nfs/dbraw/zinc/61/54/17/344615417.db2.gz CIAQKCHDQSIVLI-UHFFFAOYSA-N 0 0 221.187 1.687 10 0 BDAERN COC(=O)c1ccc(F)c(C#N)c1C=O ZINC000396142237 344616392 /nfs/dbraw/zinc/61/63/92/344616392.db2.gz HYNRVAGQPDVEJX-UHFFFAOYSA-N 0 0 207.160 1.296 10 0 BDAERN CCOC(=O)c1c(F)ccc(C#N)c1CO ZINC000396142157 344616445 /nfs/dbraw/zinc/61/64/45/344616445.db2.gz HOAWPIBDAIAZKJ-UHFFFAOYSA-N 0 0 223.203 1.366 10 0 BDAERN COC(=O)c1c(C#N)cc(C)cc1C=O ZINC000396145480 344618608 /nfs/dbraw/zinc/61/86/08/344618608.db2.gz HPEBRPLGKCRPKL-UHFFFAOYSA-N 0 0 203.197 1.466 10 0 BDAERN CCOC(=O)c1cc(C)c(C#N)c(C=O)c1 ZINC000396143722 344617088 /nfs/dbraw/zinc/61/70/88/344617088.db2.gz BDPDOMADATYYLX-UHFFFAOYSA-N 0 0 217.224 1.856 10 0 BDAERN COC(=O)c1cnc(N2C[C@H]3CCC[C@H]32)cn1 ZINC000603292361 349914587 /nfs/dbraw/zinc/91/45/87/349914587.db2.gz AJTGRTBIFQZOBJ-PSASIEDQSA-N 0 0 233.271 1.252 10 0 BDAERN O=C1CSC(=O)N1CCOc1ccccc1 ZINC000015014970 347059817 /nfs/dbraw/zinc/05/98/17/347059817.db2.gz DHMXLCZJONDSLE-UHFFFAOYSA-N 0 0 237.280 1.761 10 0 BDAERN CCc1ccc(OC)c(C(=O)OC)c1C#N ZINC000396144891 344618083 /nfs/dbraw/zinc/61/80/83/344618083.db2.gz FRWUVAGHDVOKHJ-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN COC(=O)Cc1ccc(C(F)(F)F)c(=O)[nH]1 ZINC000396115067 344606359 /nfs/dbraw/zinc/60/63/59/344606359.db2.gz HMWNABAMDRTTSW-UHFFFAOYSA-N 0 0 235.161 1.522 10 0 BDAERN COC(=O)c1cc([N+](=O)[O-])cc(F)c1C ZINC000396119631 344607863 /nfs/dbraw/zinc/60/78/63/344607863.db2.gz PVERGFWEQPHQEY-UHFFFAOYSA-N 0 0 213.164 1.829 10 0 BDAERN CC(=O)C[C@H](C)[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000127789166 344651720 /nfs/dbraw/zinc/65/17/20/344651720.db2.gz OIVFZKLOAUMGHZ-GARJFASQSA-N 0 0 212.337 1.378 10 0 BDAERN C[C@@H]1C[C@@H](S(N)(=O)=O)CC(C)(C)C1 ZINC000050350230 344677457 /nfs/dbraw/zinc/67/74/57/344677457.db2.gz UYGMAKSXYFRJNI-HTQZYQBOSA-N 0 0 205.323 1.490 10 0 BDAERN CCOC(=O)Cc1cc(F)c(C#N)cc1F ZINC000396145649 344618978 /nfs/dbraw/zinc/61/89/78/344618978.db2.gz ALPQMOLAJZCLHP-UHFFFAOYSA-N 0 0 225.194 1.942 10 0 BDAERN COC(=O)c1c(C)c(C#N)ccc1CO ZINC000396145904 344619503 /nfs/dbraw/zinc/61/95/03/344619503.db2.gz VBZWQIMVPYFJIJ-UHFFFAOYSA-N 0 0 205.213 1.146 10 0 BDAERN COC(=O)Cc1c(Cl)c(C#N)ccc1OC ZINC000396146719 344620215 /nfs/dbraw/zinc/62/02/15/344620215.db2.gz WKVIRMQFGGTNEV-UHFFFAOYSA-N 0 0 239.658 1.936 10 0 BDAERN CCOC(=O)Cc1ccc(C#N)c(C)c1O ZINC000396147479 344620926 /nfs/dbraw/zinc/62/09/26/344620926.db2.gz FGQFFUOMDKERJX-UHFFFAOYSA-N 0 0 219.240 1.678 10 0 BDAERN COC(=O)Cc1c(C#N)ccc(OC)c1Cl ZINC000396147301 344620953 /nfs/dbraw/zinc/62/09/53/344620953.db2.gz YJEAXJWVLGDIDU-UHFFFAOYSA-N 0 0 239.658 1.936 10 0 BDAERN COC(=O)Cc1cc(C)c(C#N)cc1O ZINC000396148260 344621400 /nfs/dbraw/zinc/62/14/00/344621400.db2.gz GYXFAIQJPNUASE-UHFFFAOYSA-N 0 0 205.213 1.288 10 0 BDAERN COC(=O)Cc1cc(C)c(C#N)cc1CO ZINC000396149978 344622895 /nfs/dbraw/zinc/62/28/95/344622895.db2.gz JCSXICJQSLOXFX-UHFFFAOYSA-N 0 0 219.240 1.075 10 0 BDAERN COC(=O)c1ccc(OC)c(OC)c1C#N ZINC000396149921 344622981 /nfs/dbraw/zinc/62/29/81/344622981.db2.gz IWCWFFVWXYCAOL-UHFFFAOYSA-N 0 0 221.212 1.362 10 0 BDAERN COC(=O)Cc1c(C)cc(C#N)cc1F ZINC000396150185 344623244 /nfs/dbraw/zinc/62/32/44/344623244.db2.gz APOZQEYDZISVRS-UHFFFAOYSA-N 0 0 207.204 1.721 10 0 BDAERN COC(=O)Cc1ccc(O)c(F)c1C#N ZINC000396150067 344623329 /nfs/dbraw/zinc/62/33/29/344623329.db2.gz JLIIFSILWUNGEC-UHFFFAOYSA-N 0 0 209.176 1.118 10 0 BDAERN COC(=O)c1c(C#N)ccc(Cl)c1[N+](=O)[O-] ZINC000396151040 344623804 /nfs/dbraw/zinc/62/38/04/344623804.db2.gz BFPRKFITEMHQNE-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN CCOC(=O)Cc1cc(O)c(C#N)cc1C ZINC000396151422 344624249 /nfs/dbraw/zinc/62/42/49/344624249.db2.gz LMMFYODGQNAELW-UHFFFAOYSA-N 0 0 219.240 1.678 10 0 BDAERN CCOC(=O)Cc1cc(F)nc(C#N)c1 ZINC000396151905 344624819 /nfs/dbraw/zinc/62/48/19/344624819.db2.gz LYIRWFMVECNVOF-UHFFFAOYSA-N 0 0 208.192 1.198 10 0 BDAERN COC(=O)c1c(F)c(C#N)ccc1OC ZINC000396152971 344625201 /nfs/dbraw/zinc/62/52/01/344625201.db2.gz BANZTPODMORWJR-UHFFFAOYSA-N 0 0 209.176 1.493 10 0 BDAERN CCc1cc(OC)c(C(=O)OC)cc1C#N ZINC000396154199 344626065 /nfs/dbraw/zinc/62/60/65/344626065.db2.gz UGWUDRRILDGONB-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN CCc1c(C#N)c(OC)ccc1C(=O)OC ZINC000396157230 344628673 /nfs/dbraw/zinc/62/86/73/344628673.db2.gz YLJBQZULJMFGBJ-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN CCc1cc(C(=O)OC)c(CO)cc1C#N ZINC000396157502 344628937 /nfs/dbraw/zinc/62/89/37/344628937.db2.gz IUIUMAKENLQBLY-UHFFFAOYSA-N 0 0 219.240 1.400 10 0 BDAERN CCc1ccc(C#N)c(F)c1CC(=O)OC ZINC000396169317 344630813 /nfs/dbraw/zinc/63/08/13/344630813.db2.gz YRLJZKIKKRYOLZ-UHFFFAOYSA-N 0 0 221.231 1.975 10 0 BDAERN CCOC(=O)c1c(F)ccc(C#N)c1OC ZINC000396170234 344630829 /nfs/dbraw/zinc/63/08/29/344630829.db2.gz USJPIQLEVWHBPT-UHFFFAOYSA-N 0 0 223.203 1.883 10 0 BDAERN COC(=O)Cc1c(C#N)cc(F)cc1C=O ZINC000396169978 344630861 /nfs/dbraw/zinc/63/08/61/344630861.db2.gz ZRPFVRSCKFSWQP-UHFFFAOYSA-N 0 0 221.187 1.225 10 0 BDAERN COC(=O)c1cc(C=O)cc(Cl)c1C#N ZINC000396169938 344630929 /nfs/dbraw/zinc/63/09/29/344630929.db2.gz ZIQCVTYDCYSQEZ-UHFFFAOYSA-N 0 0 223.615 1.811 10 0 BDAERN CCOC(=O)c1nc(Cl)ccc1[N+](=O)[O-] ZINC000396159939 344633061 /nfs/dbraw/zinc/63/30/61/344633061.db2.gz MUYYRHKUFWKCBU-UHFFFAOYSA-N 0 0 230.607 1.820 10 0 BDAERN COC(=O)Cc1cc(C#N)c(C)cc1OC ZINC000396161274 344633838 /nfs/dbraw/zinc/63/38/38/344633838.db2.gz ZHKXWLNURZLEKP-UHFFFAOYSA-N 0 0 219.240 1.591 10 0 BDAERN COC(=O)c1ccc(C)c([N+](=O)[O-])c1C#N ZINC000396162410 344634140 /nfs/dbraw/zinc/63/41/40/344634140.db2.gz OKJHOQJPUIBMSC-UHFFFAOYSA-N 0 0 220.184 1.562 10 0 BDAERN CCc1cc(C(=O)OC)cc(O)c1C#N ZINC000396161615 344634407 /nfs/dbraw/zinc/63/44/07/344634407.db2.gz PFBXPTHISHMXPA-UHFFFAOYSA-N 0 0 205.213 1.613 10 0 BDAERN COC(=O)c1cc(C#N)c([N+](=O)[O-])cc1Cl ZINC000396162527 344634550 /nfs/dbraw/zinc/63/45/50/344634550.db2.gz OZVHSGFDKJQFAL-UHFFFAOYSA-N 0 0 240.602 1.906 10 0 BDAERN CCc1cc(C(=O)OC)c(C#N)cc1C=O ZINC000396164510 344635496 /nfs/dbraw/zinc/63/54/96/344635496.db2.gz UCWJBEISVBVCCK-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN CCc1cc(C#N)c(C(=O)OC)c(C=O)c1 ZINC000396167145 344636679 /nfs/dbraw/zinc/63/66/79/344636679.db2.gz XKLIPLUJFNQZMX-UHFFFAOYSA-N 0 0 217.224 1.720 10 0 BDAERN COC(=O)Cc1cc(C)cc(C=O)c1C#N ZINC000396167801 344636871 /nfs/dbraw/zinc/63/68/71/344636871.db2.gz YNRHHZNTHSBLKV-UHFFFAOYSA-N 0 0 217.224 1.395 10 0 BDAERN COC(=O)Cc1cc(C=O)cc(C#N)c1F ZINC000396167882 344636912 /nfs/dbraw/zinc/63/69/12/344636912.db2.gz WEUFGWHUYVSVHT-UHFFFAOYSA-N 0 0 221.187 1.225 10 0 BDAERN CC(=O)[C@@H](C)n1nnc(-c2ccco2)n1 ZINC000050131088 344646835 /nfs/dbraw/zinc/64/68/35/344646835.db2.gz NIIQCIWXXDAQGR-ZCFIWIBFSA-N 0 0 206.205 1.083 10 0 BDAERN Cc1ccc(N(CCO)C2CCCCC2)nn1 ZINC000042525762 178701764 /nfs/dbraw/zinc/70/17/64/178701764.db2.gz DXICWHQUUZQFJW-UHFFFAOYSA-N 0 0 235.331 1.916 10 0 BDAERN COc1cccc([C@@H]2N[C@H](C)CS2)n1 ZINC000235000454 344742609 /nfs/dbraw/zinc/74/26/09/344742609.db2.gz AASRPJHTQBLWFH-GMSGAONNSA-N 0 0 210.302 1.814 10 0 BDAERN Cc1nnc(N[C@@H](C)c2nc[nH]n2)s1 ZINC000230430809 344683644 /nfs/dbraw/zinc/68/36/44/344683644.db2.gz GPYUEJCVOUZILI-BYPYZUCNSA-N 0 0 210.266 1.138 10 0 BDAERN Cc1nn(C)c(C)c1-c1nc(Cl)no1 ZINC000158587302 344685351 /nfs/dbraw/zinc/68/53/51/344685351.db2.gz VFJIHYIGKGGYGQ-UHFFFAOYSA-N 0 0 212.640 1.740 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N1C[C@@H](C)[C@H](O)[C@@H](C)C1 ZINC000618272181 344748698 /nfs/dbraw/zinc/74/86/98/344748698.db2.gz IRWKPNRAXHCBNC-BNDIWNMDSA-N 0 0 239.359 1.898 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@H+](CCO)Cc1ccccc1 ZINC000050514747 344704192 /nfs/dbraw/zinc/70/41/92/344704192.db2.gz AEVSQARPOXSHQU-LBPRGKRZSA-N 0 0 237.299 1.344 10 0 BDAERN C[C@H](C(N)=S)n1ncc2ccccc21 ZINC000050525989 344706126 /nfs/dbraw/zinc/70/61/26/344706126.db2.gz DATMQTNAEKEQOS-SSDOTTSWSA-N 0 0 205.286 1.883 10 0 BDAERN CCOC(=O)c1c(=O)cc[nH]c1Br ZINC000221243007 344708485 /nfs/dbraw/zinc/70/84/85/344708485.db2.gz ODYSXHQINXMERH-UHFFFAOYSA-N 0 0 246.060 1.314 10 0 BDAERN O=C(C[C@@H]1CCCCO1)C1CCOCC1 ZINC000128017892 344712034 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JXZZZOCGMUDNHG-UHFFFAOYSA-N 0 0 220.247 1.651 10 0 BDAERN O=C([C@@H]1Cc2ccccc2S1)N1CC=CCN1 ZINC000628226149 346172736 /nfs/dbraw/zinc/17/27/36/346172736.db2.gz BOZATQNTJNFTIH-LBPRGKRZSA-N 0 0 246.335 1.606 10 0 BDAERN COc1cc(CC(=O)N2CC=CCN2)ccc1C ZINC000628226427 346173408 /nfs/dbraw/zinc/17/34/08/346173408.db2.gz NOGSQXQEILAQBO-UHFFFAOYSA-N 0 0 246.310 1.449 10 0 BDAERN Cc1csc(-c2c(N)nsc2N)n1 ZINC000235957765 346174974 /nfs/dbraw/zinc/17/49/74/346174974.db2.gz YSEYWZUIVLJQFC-UHFFFAOYSA-N 0 0 212.303 1.739 10 0 BDAERN Cc1nc(CNc2nnc(N)o2)cs1 ZINC000235952162 346175078 /nfs/dbraw/zinc/17/50/78/346175078.db2.gz NHKXTEMYFVJTSI-UHFFFAOYSA-N 0 0 211.250 1.029 10 0 BDAERN O=C(Cc1cccc(F)c1)N1CC=CCN1 ZINC000628227453 346175514 /nfs/dbraw/zinc/17/55/14/346175514.db2.gz GUBCPKODMKCAJK-UHFFFAOYSA-N 0 0 220.247 1.271 10 0 BDAERN Cc1ncc(-c2nnc(CN)s2)s1 ZINC000235962456 346176116 /nfs/dbraw/zinc/17/61/16/346176116.db2.gz GYGLTXZCJGDRCY-UHFFFAOYSA-N 0 0 212.303 1.429 10 0 BDAERN Cc1noc2ncc(C(=O)N3CC=CCN3)cc12 ZINC000628225917 346177042 /nfs/dbraw/zinc/17/70/42/346177042.db2.gz SQZSPINFIZGCJB-UHFFFAOYSA-N 0 0 244.254 1.048 10 0 BDAERN C[C@@H]1CN(C2N=NC(=S)S2)CCCO1 ZINC000061933008 346177353 /nfs/dbraw/zinc/17/73/53/346177353.db2.gz XZMVDDGOLIWRJL-ZCFIWIBFSA-N 0 0 231.346 1.442 10 0 BDAERN CNS(=O)(=O)CC1CCCCCC1 ZINC000669374817 537952020 /nfs/dbraw/zinc/95/20/20/537952020.db2.gz BKITUECIMLNKEG-UHFFFAOYSA-N 0 0 205.323 1.506 10 0 BDAERN CNS(=O)(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000669375055 537952689 /nfs/dbraw/zinc/95/26/89/537952689.db2.gz DAFRPCWSCXFZRV-HBNTYKKESA-N 0 0 231.361 1.895 10 0 BDAERN Cc1cc(=O)n(-c2cccc(C)c2)n1C ZINC000003646337 179000503 /nfs/dbraw/zinc/00/05/03/179000503.db2.gz GCLFTEMHPZPSLN-UHFFFAOYSA-N 0 0 202.257 1.793 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@H](C)CC[C@H]1C ZINC000669375395 537956061 /nfs/dbraw/zinc/95/60/61/537956061.db2.gz JBNMHZQQYOANMQ-IWSPIJDZSA-N 0 0 205.323 1.360 10 0 BDAERN Cc1c(CO)cnn1-c1cccc(C)c1 ZINC000082660356 179001970 /nfs/dbraw/zinc/00/19/70/179001970.db2.gz CFBZIOGOONZKLP-UHFFFAOYSA-N 0 0 202.257 1.981 10 0 BDAERN Cc1c(N)cnc(N(C)C)c1Br ZINC000167001367 346181069 /nfs/dbraw/zinc/18/10/69/346181069.db2.gz SOEFDGARQCIXCF-UHFFFAOYSA-N 0 0 230.109 1.801 10 0 BDAERN CC1(C)Cc2cccc(CS(N)(=O)=O)c2O1 ZINC000669375380 537955196 /nfs/dbraw/zinc/95/51/96/537955196.db2.gz IIGYLJOFKUJYGE-UHFFFAOYSA-N 0 0 241.312 1.189 10 0 BDAERN Cn1nnc(Br)c1C(=O)C1(C)CC1 ZINC000236102151 346196032 /nfs/dbraw/zinc/19/60/32/346196032.db2.gz GAVZVNQQYUXTMM-UHFFFAOYSA-N 0 0 244.092 1.560 10 0 BDAERN Cc1cccc(C(=O)N(C)CC2CC(O)C2)c1O ZINC000091451227 179003766 /nfs/dbraw/zinc/00/37/66/179003766.db2.gz WCJFBNBAFCDLHZ-UHFFFAOYSA-N 0 0 249.310 1.544 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCc2ccccc21 ZINC000669375813 537957635 /nfs/dbraw/zinc/95/76/35/537957635.db2.gz VPMBIOFGPKCCLH-SNVBAGLBSA-N 0 0 211.286 1.223 10 0 BDAERN Nc1cncc(Br)c1-n1cncn1 ZINC000236378151 346231607 /nfs/dbraw/zinc/23/16/07/346231607.db2.gz GVKCYQPIRVYUOL-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN Nc1cc(NC[C@@H]2CCCCO2)sn1 ZINC000236361956 346232436 /nfs/dbraw/zinc/23/24/36/346232436.db2.gz VCCNOZQGJHRJBV-ZETCQYMHSA-N 0 0 213.306 1.706 10 0 BDAERN COc1cccc(OC)c1[C@@H](C)S(N)(=O)=O ZINC000669375849 537957854 /nfs/dbraw/zinc/95/78/54/537957854.db2.gz WVLCTKAEUAFLSX-SSDOTTSWSA-N 0 0 245.300 1.053 10 0 BDAERN Nc1cnc(O[C@H]2CCOC2)c(Cl)c1 ZINC000236392954 346235147 /nfs/dbraw/zinc/23/51/47/346235147.db2.gz DDNHFRVBILVIEP-ZETCQYMHSA-N 0 0 214.652 1.485 10 0 BDAERN Fc1cc(F)c(-n2cncn2)nc1F ZINC000236273908 346218095 /nfs/dbraw/zinc/21/80/95/346218095.db2.gz SNSVMBLOZUDHQL-UHFFFAOYSA-N 0 0 200.123 1.080 10 0 BDAERN NC(=O)[C@@H](N)c1cc(F)ccc1Br ZINC000236310880 346224975 /nfs/dbraw/zinc/22/49/75/346224975.db2.gz WZKNEMCQZHTJIH-ZETCQYMHSA-N 0 0 247.067 1.073 10 0 BDAERN COC(=O)c1cc(=O)c(OC(F)(F)F)c[n-]1 ZINC000390655238 346238662 /nfs/dbraw/zinc/23/86/62/346238662.db2.gz OPIJXHXJSZOLSB-UHFFFAOYSA-N 0 0 237.133 1.060 10 0 BDAERN CCC[C@@H]([C@H]1CC1(C)C)S(=O)(=O)NC ZINC000669376466 537961665 /nfs/dbraw/zinc/96/16/65/537961665.db2.gz UMNJFHKRMZWXII-BDAKNGLRSA-N 0 0 219.350 1.750 10 0 BDAERN OCc1c[nH]c(-c2occc2Br)n1 ZINC000236502083 346245609 /nfs/dbraw/zinc/24/56/09/346245609.db2.gz VWRYNCKPCUSOHM-UHFFFAOYSA-N 0 0 243.060 1.925 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCc2cccnc21 ZINC000669376537 537960711 /nfs/dbraw/zinc/96/07/11/537960711.db2.gz XKCHJMQXDMAFPE-SECBINFHSA-N 0 0 226.301 1.008 10 0 BDAERN Cc1cccc(C(=O)NC2CCC2)c1N ZINC000052206423 179014769 /nfs/dbraw/zinc/01/47/69/179014769.db2.gz LSFCONMINQNTAA-UHFFFAOYSA-N 0 0 204.273 1.860 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCO[C@@H](C(C)(C)C)C1 ZINC000669376319 537960953 /nfs/dbraw/zinc/96/09/53/537960953.db2.gz NUZDAABZPBBSBL-RKDXNWHRSA-N 0 0 235.349 1.129 10 0 BDAERN CC(C)[C@H](CO)NC(=O)[C@H](C)n1cccc1 ZINC000334160749 535035975 /nfs/dbraw/zinc/03/59/75/535035975.db2.gz LNGRBWJNFUZLNN-QWRGUYRKSA-N 0 0 224.304 1.182 10 0 BDAERN Cc1cccc(C(=O)NCc2cn[nH]c2)c1O ZINC000037987324 179019100 /nfs/dbraw/zinc/01/91/00/179019100.db2.gz NHCLDPSNKGQTTD-UHFFFAOYSA-N 0 0 231.255 1.354 10 0 BDAERN Cc1cccc(C(=O)NCc2ccncc2)c1N ZINC000020552305 179020047 /nfs/dbraw/zinc/02/00/47/179020047.db2.gz NXUNGMZZPRFISX-UHFFFAOYSA-N 0 0 241.294 1.902 10 0 BDAERN Cc1cccc(C(=O)N[C@@H](C)C(N)=S)c1 ZINC000040351814 179020266 /nfs/dbraw/zinc/02/02/66/179020266.db2.gz DDXXMPMNLLKLHF-QMMMGPOBSA-N 0 0 222.313 1.399 10 0 BDAERN COC(=O)C(=O)[C@H](N)c1ccc(Cl)cc1 ZINC000669376694 537962310 /nfs/dbraw/zinc/96/23/10/537962310.db2.gz INZYZFWVYRSRBM-MRVPVSSYSA-N 0 0 227.647 1.082 10 0 BDAERN CCOC(=O)[C@@H]1c2ccccc2CCN1C(C)=O ZINC000034435164 346282249 /nfs/dbraw/zinc/28/22/49/346282249.db2.gz FAQKHOIUSGSMQU-ZDUSSCGKSA-N 0 0 247.294 1.695 10 0 BDAERN Cc1cccc(C)c1NC(=O)[C@H]1CNC(=O)C1 ZINC000110343173 179042005 /nfs/dbraw/zinc/04/20/05/179042005.db2.gz ROTLXLJLIBNNDH-SNVBAGLBSA-N 0 0 232.283 1.378 10 0 BDAERN CS[C@H](C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000154885458 346334795 /nfs/dbraw/zinc/33/47/95/346334795.db2.gz BVZKAPLSZAVNBL-OPRDCNLKSA-N 0 0 231.361 1.764 10 0 BDAERN Cc1cccc(C2=NN(C(N)=S)CC2)c1 ZINC000064491840 179051863 /nfs/dbraw/zinc/05/18/63/179051863.db2.gz ISHFYQOJOXETCV-UHFFFAOYSA-N 0 0 219.313 1.648 10 0 BDAERN Cc1ocnc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000128294759 346356696 /nfs/dbraw/zinc/35/66/96/346356696.db2.gz CXTNYBHZNARTLG-YUMQZZPRSA-N 0 0 224.260 1.232 10 0 BDAERN Cc1cc(CN2CC[C@@H](CCO)C2)no1 ZINC000161606278 346341686 /nfs/dbraw/zinc/34/16/86/346341686.db2.gz YEJXYHZTQGKIQB-JTQLQIEISA-N 0 0 210.277 1.187 10 0 BDAERN CCCCC(=O)N1CCC[C@@H]1CCCO ZINC000052758738 346371552 /nfs/dbraw/zinc/37/15/52/346371552.db2.gz YDPLFXROSZZIGN-LLVKDONJSA-N 0 0 213.321 1.940 10 0 BDAERN Cc1cccc2[nH]c(=S)n(N(C)C)c21 ZINC000148656587 346377264 /nfs/dbraw/zinc/37/72/64/346377264.db2.gz XARHDURRIFIIBF-UHFFFAOYSA-N 0 0 207.302 1.831 10 0 BDAERN Brc1nnc(-c2csnn2)o1 ZINC000157855559 346387430 /nfs/dbraw/zinc/38/74/30/346387430.db2.gz YLXBUBURWCKVGV-UHFFFAOYSA-N 0 0 233.050 1.351 10 0 BDAERN O[C@@H](c1csnn1)c1cncc(F)c1 ZINC000158691997 346400355 /nfs/dbraw/zinc/40/03/55/346400355.db2.gz BARHWJPZZSDQLW-MRVPVSSYSA-N 0 0 211.221 1.154 10 0 BDAERN COC(=O)c1ccnc(NC2CC(CO)C2)c1 ZINC000603412214 349960631 /nfs/dbraw/zinc/96/06/31/349960631.db2.gz PJTKKUWNZMQMPF-UHFFFAOYSA-N 0 0 236.271 1.051 10 0 BDAERN CC(C)NC(=O)[C@@H]1C[C@H]1[C@H]1COC(C)(C)O1 ZINC000669379322 537977938 /nfs/dbraw/zinc/97/79/38/537977938.db2.gz BYHLACLZCINMTB-OPRDCNLKSA-N 0 0 227.304 1.299 10 0 BDAERN CC(C)Cc1[nH]c(=O)[nH]c(=O)c1Br ZINC000159856723 346433112 /nfs/dbraw/zinc/43/31/12/346433112.db2.gz AJAZRWIEXWYPBM-UHFFFAOYSA-N 0 0 247.092 1.437 10 0 BDAERN CCCCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000200613819 346435420 /nfs/dbraw/zinc/43/54/20/346435420.db2.gz PFJVYCLIXKUSKG-WDEREUQCSA-N 0 0 229.320 1.175 10 0 BDAERN CC1(C(=O)N2CCCn3ncc(N)c32)CC1 ZINC000669379511 537979884 /nfs/dbraw/zinc/97/98/84/537979884.db2.gz FDAQBQGRADNJQN-UHFFFAOYSA-N 0 0 220.276 1.002 10 0 BDAERN Cc1cccc(CNC(=O)c2cc(N)cn2C)n1 ZINC000051572699 179087839 /nfs/dbraw/zinc/08/78/39/179087839.db2.gz NLJPOQDWLMIIHL-UHFFFAOYSA-N 0 0 244.298 1.241 10 0 BDAERN Cc1cccc(CN2C[C@H](CO)CC2=O)c1 ZINC000011893234 179084287 /nfs/dbraw/zinc/08/42/87/179084287.db2.gz KGCKUANIVKICSO-GFCCVEGCSA-N 0 0 219.284 1.336 10 0 BDAERN Cc1cccc(C[NH2+][C@@H]2CCC[C@H]2O)n1 ZINC000051576290 179098096 /nfs/dbraw/zinc/09/80/96/179098096.db2.gz FHKJYJIRJQOWMS-VXGBXAGGSA-N 0 0 206.289 1.393 10 0 BDAERN Cc1cccc(CNCc2cncnc2)n1 ZINC000054768218 179096760 /nfs/dbraw/zinc/09/67/60/179096760.db2.gz LYLNKWVZCYZPIN-UHFFFAOYSA-N 0 0 214.272 1.470 10 0 BDAERN Cc1ccc(I)c(=O)[nH]1 ZINC000149427398 346503641 /nfs/dbraw/zinc/50/36/41/346503641.db2.gz SDUDNSIHVKMDIN-UHFFFAOYSA-N 0 0 235.024 1.288 10 0 BDAERN C[C@H]1CC[C@@H](C[N-]C(=O)C(F)(F)F)[NH2+]C1 ZINC000149005117 346512643 /nfs/dbraw/zinc/51/26/43/346512643.db2.gz QOPYNRISQDNKJL-BQBZGAKWSA-N 0 0 224.226 1.053 10 0 BDAERN C[C@@H](O)c1cnn(CC[C@@H]2COC(C)(C)O2)c1 ZINC000725241982 537982188 /nfs/dbraw/zinc/98/21/88/537982188.db2.gz YSUWYWQXSALORO-MWLCHTKSSA-N 0 0 240.303 1.478 10 0 BDAERN CC[C@@H]1CCCN(C(=O)[C@@H](C)COC)C1 ZINC000103430209 346524486 /nfs/dbraw/zinc/52/44/86/346524486.db2.gz VMCWMKBTDTYYTC-WDEREUQCSA-N 0 0 213.321 1.918 10 0 BDAERN CCCC(=O)N[C@H]1CCCn2nc(CC)nc21 ZINC000151076284 168559165 /nfs/dbraw/zinc/55/91/65/168559165.db2.gz IZBQOXREVATIAN-VIFPVBQESA-N 0 0 236.319 1.592 10 0 BDAERN Cc1cccc(C[C@@H]2CC[C@H](C(=O)[O-])[NH2+]2)c1 ZINC000083010704 179104802 /nfs/dbraw/zinc/10/48/02/179104802.db2.gz WWJIAZSUHPEIQQ-NWDGAFQWSA-N 0 0 219.284 1.743 10 0 BDAERN Cc1cccc(C[C@@H]2CC[C@@H](C(=O)[O-])[NH2+]2)c1 ZINC000083010709 179104960 /nfs/dbraw/zinc/10/49/60/179104960.db2.gz WWJIAZSUHPEIQQ-RYUDHWBXSA-N 0 0 219.284 1.743 10 0 BDAERN Cc1cccc(N)c1C(=O)N1CCOC[C@@H]1C ZINC000035773339 179118874 /nfs/dbraw/zinc/11/88/74/179118874.db2.gz KOCSWIIETDTJJX-JTQLQIEISA-N 0 0 234.299 1.438 10 0 BDAERN Cc1cccc(N)c1NC(=O)c1ccon1 ZINC000044584696 179120949 /nfs/dbraw/zinc/12/09/49/179120949.db2.gz JINOKVKNRLXZBS-UHFFFAOYSA-N 0 0 217.228 1.818 10 0 BDAERN CO[C@@H](C)c1nnc2c(Cl)nccn21 ZINC000163853137 346580065 /nfs/dbraw/zinc/58/00/65/346580065.db2.gz ZCJTZEZRCOVIQZ-YFKPBYRVSA-N 0 0 212.640 1.485 10 0 BDAERN Cc1sc(C(=O)N2CCCO2)cc1N ZINC000164109559 346591255 /nfs/dbraw/zinc/59/12/55/346591255.db2.gz WKWPFSDZYKLLOM-UHFFFAOYSA-N 0 0 212.274 1.416 10 0 BDAERN O[C@@H]1CCC[C@H]1OC1CCC(O)CC1 ZINC000164203672 346595608 /nfs/dbraw/zinc/59/56/08/346595608.db2.gz JASSYJWHZFUAOT-JPPWEJMLSA-N 0 0 200.278 1.220 10 0 BDAERN COC(=O)[C@@]1(C)OC12CCC(OC)CC2 ZINC000164348236 346601406 /nfs/dbraw/zinc/60/14/06/346601406.db2.gz YOJLNPRKEQQGAD-LDGBHUKOSA-N 0 0 214.261 1.276 10 0 BDAERN Cc1ccnc(NCc2cncs2)n1 ZINC000164541376 346608657 /nfs/dbraw/zinc/60/86/57/346608657.db2.gz OWJZKBUBHHABII-UHFFFAOYSA-N 0 0 206.274 1.854 10 0 BDAERN Cc1cccc(N)c1C(=O)N(CCO)C1CC1 ZINC000036127538 179119829 /nfs/dbraw/zinc/11/98/29/179119829.db2.gz HPUFCCUJFNEYIM-UHFFFAOYSA-N 0 0 234.299 1.174 10 0 BDAERN Cc1cccc(N)c1C(=O)N1C[C@H](C)OC[C@H]1C ZINC000035782318 179119897 /nfs/dbraw/zinc/11/98/97/179119897.db2.gz SDWQGEHSXFJKQI-MNOVXSKESA-N 0 0 248.326 1.827 10 0 BDAERN Nc1ccc2c(c1)N(C(=O)C(F)(F)F)CC2 ZINC000034505986 346661166 /nfs/dbraw/zinc/66/11/66/346661166.db2.gz MSWPTDJKPPNYPR-UHFFFAOYSA-N 0 0 230.189 1.720 10 0 BDAERN Cc1cccc(NCCC(=O)N(C)C)c1 ZINC000037897769 179143751 /nfs/dbraw/zinc/14/37/51/179143751.db2.gz FFRKKRYIRUGQRH-UHFFFAOYSA-N 0 0 206.289 1.885 10 0 BDAERN COC(OC)c1ccc(F)c(CO)c1 ZINC000166624004 346683723 /nfs/dbraw/zinc/68/37/23/346683723.db2.gz WUXAYONXWVPKME-UHFFFAOYSA-N 0 0 200.209 1.609 10 0 BDAERN Cc1cccc(NCCn2cncn2)c1 ZINC000053500590 179146968 /nfs/dbraw/zinc/14/69/68/179146968.db2.gz OOQYIIHRHCNRKE-UHFFFAOYSA-N 0 0 202.261 1.699 10 0 BDAERN Cc1cccc(N[C@@H](CO)[C@H]2CCOC2)c1 ZINC000038115294 179155362 /nfs/dbraw/zinc/15/53/62/179155362.db2.gz YFPOTKAUHDUYOM-AAEUAGOBSA-N 0 0 221.300 1.804 10 0 BDAERN Cc1cccc(N[C@H]2CCCn3ncnc32)n1 ZINC000274660704 179157355 /nfs/dbraw/zinc/15/73/55/179157355.db2.gz PQHHEIPAWHSNNP-JTQLQIEISA-N 0 0 229.287 1.929 10 0 BDAERN Cc1cccc(N[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000281564937 179157657 /nfs/dbraw/zinc/15/76/57/179157657.db2.gz DKUNSOXQMLYQQR-ZJUUUORDSA-N 0 0 219.288 1.469 10 0 BDAERN Cc1cccc(N[C@@H](C(N)=O)C(C)C)c1 ZINC000041041972 179153396 /nfs/dbraw/zinc/15/33/96/179153396.db2.gz OSTMKRFFLKFQSZ-LLVKDONJSA-N 0 0 206.289 1.917 10 0 BDAERN CCOCC(=O)Nc1nccnc1Cl ZINC000230683623 346755838 /nfs/dbraw/zinc/75/58/38/346755838.db2.gz HPZRKSIDRSSCBU-UHFFFAOYSA-N 0 0 215.640 1.105 10 0 BDAERN C/C(=C/Cl)C[C@H]1CCC(=O)NC1=O ZINC000308111430 346800212 /nfs/dbraw/zinc/80/02/12/346800212.db2.gz NVXVVALUIYOMSQ-KXTMECRCSA-N 0 0 201.653 1.572 10 0 BDAERN Cc1cccc(OCC[NH2+]CC(=O)[O-])c1C ZINC000057516041 179168791 /nfs/dbraw/zinc/16/87/91/179168791.db2.gz AWADAPLXLJZMCR-UHFFFAOYSA-N 0 0 223.272 1.356 10 0 BDAERN CC(=O)N1CC[C@H](Cc2cc(Cl)ncn2)C1 ZINC000616417620 347117579 /nfs/dbraw/zinc/11/75/79/347117579.db2.gz GWGHREQFZRSXQR-SECBINFHSA-N 0 0 239.706 1.541 10 0 BDAERN Cc1cccc(Nc2nc(O)cc(=O)[nH]2)c1 ZINC000039100403 179158722 /nfs/dbraw/zinc/15/87/22/179158722.db2.gz KJPWPRRAMFZHHL-UHFFFAOYSA-N 0 0 217.228 1.528 10 0 BDAERN COCn1c(CCO)c(C)nc1-c1ccccc1 ZINC000038954432 347171281 /nfs/dbraw/zinc/17/12/81/347171281.db2.gz WCPQABSSEZSXNB-UHFFFAOYSA-N 0 0 246.310 1.997 10 0 BDAERN O=C([O-])[C@]1(C[C@@H]2CCCO2)CCC[NH2+]C1 ZINC000062851482 347184458 /nfs/dbraw/zinc/18/44/58/347184458.db2.gz HBRXZNBODHIFRF-ONGXEEELSA-N 0 0 213.277 1.010 10 0 BDAERN CN1CCC(=O)Nc2cc(Cl)cnc21 ZINC000149577318 347333469 /nfs/dbraw/zinc/33/34/69/347333469.db2.gz IHXIIFLQZDFGJF-UHFFFAOYSA-N 0 0 211.652 1.513 10 0 BDAERN CCC(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000133524922 136750217 /nfs/dbraw/zinc/75/02/17/136750217.db2.gz OFIZCEPCURLZNW-VIFPVBQESA-N 0 0 236.319 1.243 10 0 BDAERN Cc1nc(Cl)c(NN(C)C)nc1C ZINC000149621834 347381970 /nfs/dbraw/zinc/38/19/70/347381970.db2.gz CDNJELKMHJVEMJ-UHFFFAOYSA-N 0 0 200.673 1.635 10 0 BDAERN CCCCOC[C@H](O)CSc1nncn1C ZINC000193255060 347394022 /nfs/dbraw/zinc/39/40/22/347394022.db2.gz SRRJHZLSCVUBPN-VIFPVBQESA-N 0 0 245.348 1.085 10 0 BDAERN CCCCOC[C@@H](O)Cn1nc(C)nc1C ZINC000193253931 347394144 /nfs/dbraw/zinc/39/41/44/347394144.db2.gz QADXIHVRZJIDIV-NSHDSACASA-N 0 0 227.308 1.073 10 0 BDAERN Cc1cccc2[nH]c3nc(=O)n(C)c-3cc12 ZINC000013824603 179231119 /nfs/dbraw/zinc/23/11/19/179231119.db2.gz YEZYOQWGSQOGIH-UHFFFAOYSA-N 0 0 213.240 1.723 10 0 BDAERN Cc1cccc2oc([C@@H](N)[C@H](C)O)nc21 ZINC000038052747 179233489 /nfs/dbraw/zinc/23/34/89/179233489.db2.gz HIPRIZJJHFAYPN-CBAPKCEASA-N 0 0 206.245 1.517 10 0 BDAERN Cc1[nH]n2cnnc2c(=O)c1Cc1ccccc1 ZINC000616567838 347437588 /nfs/dbraw/zinc/43/75/88/347437588.db2.gz IZLXVFOARLEBED-UHFFFAOYSA-N 0 0 240.266 1.729 10 0 BDAERN O=c1ccc2ccc(OCCCCO)cc2[nH]1 ZINC000205481535 347447985 /nfs/dbraw/zinc/44/79/85/347447985.db2.gz QGAXLPZEOROXNY-UHFFFAOYSA-N 0 0 233.267 1.679 10 0 BDAERN Cc1ccccc1/C=c1\sc2ncnn2c1=O ZINC000047154568 179243939 /nfs/dbraw/zinc/24/39/39/179243939.db2.gz CPNKXLNMYJMAGP-POHAHGRESA-N 0 0 243.291 1.007 10 0 BDAERN Cc1nc2cc(CC(C)C)cc(O)n2n1 ZINC000725243348 537990761 /nfs/dbraw/zinc/99/07/61/537990761.db2.gz YMRAUMKZVYFVQB-UHFFFAOYSA-N 0 0 205.261 1.942 10 0 BDAERN O=C(N[C@@H]1CCNC1=O)c1csc(Cl)c1 ZINC000616958733 347532572 /nfs/dbraw/zinc/53/25/72/347532572.db2.gz IAAKQMYUONJICI-ZCFIWIBFSA-N 0 0 244.703 1.020 10 0 BDAERN Cc1cc(Oc2cc(F)ncn2)n(C)n1 ZINC000149921235 347570430 /nfs/dbraw/zinc/57/04/30/347570430.db2.gz VBCKPFDREVVJNE-UHFFFAOYSA-N 0 0 208.196 1.450 10 0 BDAERN CCc1nc(C)cc(N2CC[C@H](CCO)C2)n1 ZINC000302502948 347575974 /nfs/dbraw/zinc/57/59/74/347575974.db2.gz LOENVGGZQSPUEB-LLVKDONJSA-N 0 0 235.331 1.556 10 0 BDAERN Cc1ccccc1CNC(=O)c1ccnc(N)c1 ZINC000050705047 179281490 /nfs/dbraw/zinc/28/14/90/179281490.db2.gz PILWNRABDBNZCT-UHFFFAOYSA-N 0 0 241.294 1.902 10 0 BDAERN Cc1ccccc1CSC[C@@H]([NH3+])C(=O)[O-] ZINC000005748405 179287802 /nfs/dbraw/zinc/28/78/02/179287802.db2.gz YYGDQAJYOHPCCN-SNVBAGLBSA-N 0 0 225.313 1.640 10 0 BDAERN CCc1cc2nc(COC)nn2c([O-])c1 ZINC000725243151 537992585 /nfs/dbraw/zinc/99/25/85/537992585.db2.gz MMPJQVSXCZQLCH-UHFFFAOYSA-N 0 0 207.233 1.144 10 0 BDAERN Cc1ccccc1Cc1nnc([C@H](C)N)o1 ZINC000050284247 179292686 /nfs/dbraw/zinc/29/26/86/179292686.db2.gz UIMXYIOVGUJIDF-VIFPVBQESA-N 0 0 217.272 1.989 10 0 BDAERN CC(C)[S@@](=N)(=O)C1CCS(=O)(=O)CC1 ZINC000616569817 347845019 /nfs/dbraw/zinc/84/50/19/347845019.db2.gz XXVSDNIFXZYRPR-CQSZACIVSA-N 0 0 239.362 1.019 10 0 BDAERN C[C@@H](O)C(C)(C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252980531 347833009 /nfs/dbraw/zinc/83/30/09/347833009.db2.gz MVFOSJHNEPXIDD-DOLQZWNJSA-N 0 0 211.305 1.308 10 0 BDAERN COCC(=O)NC[C@@H]1CCNc2ccccc21 ZINC000616569895 347878741 /nfs/dbraw/zinc/87/87/41/347878741.db2.gz CXBKFJAYGVCEIV-JTQLQIEISA-N 0 0 234.299 1.348 10 0 BDAERN Cc1ccccc1N[C@H](CO)[C@H]1CCOC1 ZINC000038113170 179306989 /nfs/dbraw/zinc/30/69/89/179306989.db2.gz AQHKCKAPYZXVNG-WCQYABFASA-N 0 0 221.300 1.804 10 0 BDAERN Cc1ccccc1[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1 ZINC000039039594 179329911 /nfs/dbraw/zinc/32/99/11/179329911.db2.gz OJKITGSGSBDDCJ-WDEREUQCSA-N 0 0 205.257 1.873 10 0 BDAERN CC(C)(C)[C@H]1NC(=O)N(C2CCC2)C1=O ZINC000348774969 537995197 /nfs/dbraw/zinc/99/51/97/537995197.db2.gz KIIARJWRFWYMRP-QMMMGPOBSA-N 0 0 210.277 1.505 10 0 BDAERN Cc1c(Cl)cccc1NCCC(N)=O ZINC000036924317 347964689 /nfs/dbraw/zinc/96/46/89/347964689.db2.gz UVBLRJDHRLSLNB-UHFFFAOYSA-N 0 0 212.680 1.936 10 0 BDAERN Cc1ccccc1[C@@H]([NH2+]CCN(C)C)C(=O)[O-] ZINC000037964513 179326335 /nfs/dbraw/zinc/32/63/35/179326335.db2.gz PTTYUPMACZRQQT-GFCCVEGCSA-N 0 0 236.315 1.272 10 0 BDAERN CN(Cc1ccccc1)C(=O)c1c[nH]nc1N ZINC000036939578 347966651 /nfs/dbraw/zinc/96/66/51/347966651.db2.gz OKBMBOMJSVNPGB-UHFFFAOYSA-N 0 0 230.271 1.264 10 0 BDAERN CCOCc1nnc2ccc(Cl)nn21 ZINC000036903733 347969138 /nfs/dbraw/zinc/96/91/38/347969138.db2.gz IXCAJOGGHYISOR-UHFFFAOYSA-N 0 0 212.640 1.314 10 0 BDAERN COc1ccc(Cl)cc1N1CCOCC1=O ZINC000725243929 537995994 /nfs/dbraw/zinc/99/59/94/537995994.db2.gz DKNAEVRXKLAHQW-UHFFFAOYSA-N 0 0 241.674 1.712 10 0 BDAERN CO[C@H](Cn1cc(N)ccc1=O)C(C)C ZINC000310375339 537997607 /nfs/dbraw/zinc/99/76/07/537997607.db2.gz ZMMGXFXACNUOBY-SNVBAGLBSA-N 0 0 210.277 1.102 10 0 BDAERN OC[C@H](O)CSCc1ccc2c[nH]nc2c1 ZINC000594889684 348122848 /nfs/dbraw/zinc/12/28/48/348122848.db2.gz GCYIDIRNYGAMAJ-JTQLQIEISA-N 0 0 238.312 1.149 10 0 BDAERN COC(=O)[C@@H](C)Nc1cc(OC)cc(C)n1 ZINC000669381817 537998218 /nfs/dbraw/zinc/99/82/18/537998218.db2.gz WQKWHMWTILKEQV-MRVPVSSYSA-N 0 0 224.260 1.372 10 0 BDAERN CN(C)c1ccc([C@H](O)CC[C@@H]2CO2)cc1 ZINC000616571072 348087787 /nfs/dbraw/zinc/08/77/87/348087787.db2.gz PCULHOVPWARHIZ-CHWSQXEVSA-N 0 0 221.300 1.965 10 0 BDAERN CN1CC[C@H](c2nn[nH]n2)c2ccccc21 ZINC000095189050 348193844 /nfs/dbraw/zinc/19/38/44/348193844.db2.gz ZWSHHVLGPHRYFN-VIFPVBQESA-N 0 0 215.260 1.172 10 0 BDAERN CC(C)CCS(=O)(=O)N[C@H]1CCCC[C@H]1O ZINC000082629147 348198075 /nfs/dbraw/zinc/19/80/75/348198075.db2.gz HKHLWFYNYXDDIU-WDEREUQCSA-N 0 0 249.376 1.255 10 0 BDAERN C[C@@H]1OC(C)(C)O[C@H]1C(=O)NCc1ccccc1 ZINC000222910372 348226530 /nfs/dbraw/zinc/22/65/30/348226530.db2.gz LUYIETYSMAAUHK-CMPLNLGQSA-N 0 0 249.310 1.843 10 0 BDAERN CCCc1[nH]c2nc[nH]c(=O)c2c1CC ZINC000222079243 348208478 /nfs/dbraw/zinc/20/84/78/348208478.db2.gz ZFZXXKDINWWOJP-UHFFFAOYSA-N 0 0 205.261 1.766 10 0 BDAERN Cc1ccn(-c2ncnc(Cl)c2N)n1 ZINC000062364822 179399400 /nfs/dbraw/zinc/39/94/00/179399400.db2.gz AMXISBFRFCLEQT-UHFFFAOYSA-N 0 0 209.640 1.206 10 0 BDAERN CCN1CCN([C@@H]2CCCCC2=O)CC1 ZINC000037332051 348340549 /nfs/dbraw/zinc/34/05/49/348340549.db2.gz DPPHDELGMNMOQJ-LLVKDONJSA-N 0 0 210.321 1.136 10 0 BDAERN CC[C@@H]1CCC[N@@H+]([C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000251772684 362911816 /nfs/dbraw/zinc/91/18/16/362911816.db2.gz MOBMCQGGZNMDGD-MXWKQRLJSA-N 0 0 211.305 1.972 10 0 BDAERN CC(C)(CO)Nc1nsnc1Cl ZINC000037372377 348355865 /nfs/dbraw/zinc/35/58/65/348355865.db2.gz QVGDNLZCMZKGBO-UHFFFAOYSA-N 0 0 207.686 1.374 10 0 BDAERN COc1ccnc(NCC[C@@H]2CCCO2)n1 ZINC000162305024 362928323 /nfs/dbraw/zinc/92/83/23/362928323.db2.gz AQQFSOLYRFBPRB-VIFPVBQESA-N 0 0 223.276 1.466 10 0 BDAERN CC(C)C(=O)N1CC[C@@]2(CO)CCC[C@H]12 ZINC000669382820 538005630 /nfs/dbraw/zinc/00/56/30/538005630.db2.gz DSILECBNTGGUBL-CMPLNLGQSA-N 0 0 211.305 1.406 10 0 BDAERN CC(C)C(=O)N1CC[C@]2(CO)CCC[C@H]12 ZINC000669382821 538005705 /nfs/dbraw/zinc/00/57/05/538005705.db2.gz DSILECBNTGGUBL-JQWIXIFHSA-N 0 0 211.305 1.406 10 0 BDAERN Cc1cncc(C(=O)[C@H]2CSCCO2)c1 ZINC000227949423 348482085 /nfs/dbraw/zinc/48/20/85/348482085.db2.gz HBDQVVAJURMGIY-SNVBAGLBSA-N 0 0 223.297 1.705 10 0 BDAERN CCC[C@]1(C(=O)OCC)O[C@]12COC[C@@H]2C ZINC000669383092 538006940 /nfs/dbraw/zinc/00/69/40/538006940.db2.gz GCWFLCQFBADOJR-WCQGTBRESA-N 0 0 228.288 1.524 10 0 BDAERN CCOC(=O)C1=C[C@@H](CC)[C@@H](OC)O1 ZINC000584657981 490178736 /nfs/dbraw/zinc/17/87/36/490178736.db2.gz HICXSRIQWUGDJC-XCBNKYQSSA-N 0 0 200.234 1.462 10 0 BDAERN Cc1cn2c(nc(C)c2C[NH2+]CC(=O)[O-])s1 ZINC000036822540 179562038 /nfs/dbraw/zinc/56/20/38/179562038.db2.gz HCFJZHFTUYRUDY-UHFFFAOYSA-N 0 0 239.300 1.187 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@@]12CCCSCC2 ZINC000669383502 538007839 /nfs/dbraw/zinc/00/78/39/538007839.db2.gz IBOKDBGSVASDFO-BDAKNGLRSA-N 0 0 236.720 1.781 10 0 BDAERN Cc1cnc(=O)n(CCNc2ccccc2F)c1 ZINC000063050529 179570350 /nfs/dbraw/zinc/57/03/50/179570350.db2.gz OICSKFSHMZOIPK-UHFFFAOYSA-N 0 0 247.273 1.803 10 0 BDAERN CN1N(CO)C12C1CC3CC(C1)CC2C3 ZINC000048533185 348660435 /nfs/dbraw/zinc/66/04/35/348660435.db2.gz LEALPBZKSMIPSB-UHFFFAOYSA-N 0 0 208.305 1.251 10 0 BDAERN COC(=O)[C@@](C)(N)c1ccc(Cl)cc1 ZINC000037459671 348614523 /nfs/dbraw/zinc/61/45/23/348614523.db2.gz LNNSBLUMVGCJPV-JTQLQIEISA-N 0 0 213.664 1.687 10 0 BDAERN COC(=O)[C@@]1(C)O[C@@]12C[C@@H]1CCCC[C@@H]12 ZINC000669383388 538009466 /nfs/dbraw/zinc/00/94/66/538009466.db2.gz PFFJCDANZPITOI-GAIPPQHRSA-N 0 0 210.273 1.897 10 0 BDAERN Cn1ccnc1S[C@@H]1CCCC[C@H]1O ZINC000037491019 348623029 /nfs/dbraw/zinc/62/30/29/348623029.db2.gz ODURYNGGUQZBGN-RKDXNWHRSA-N 0 0 212.318 1.816 10 0 BDAERN CC[C@@H](C)NC(=O)COc1nc(C)ns1 ZINC000725246619 538008895 /nfs/dbraw/zinc/00/88/95/538008895.db2.gz ZRYYRBORAOQLHB-ZCFIWIBFSA-N 0 0 229.305 1.140 10 0 BDAERN Cc1cnc(NC(=O)c2cc(N)cn2C)s1 ZINC000036861234 179631191 /nfs/dbraw/zinc/63/11/91/179631191.db2.gz GISCRYZKIVPFPT-UHFFFAOYSA-N 0 0 236.300 1.625 10 0 BDAERN Cc1cnc(NCCCC(=O)NC2CC2)nc1C ZINC000301864275 179631768 /nfs/dbraw/zinc/63/17/68/179631768.db2.gz GRLKSPLTZMGDAX-UHFFFAOYSA-N 0 0 248.330 1.564 10 0 BDAERN O=c1cc([C@@H]2CCC[NH2+]2)nc(C(F)(F)F)[n-]1 ZINC000669383799 538009713 /nfs/dbraw/zinc/00/97/13/538009713.db2.gz YJAOQXWOKKNFOD-YFKPBYRVSA-N 0 0 233.193 1.626 10 0 BDAERN COC(=O)/C=C/[C@H](O)Cc1ccccc1 ZINC000207464239 348766999 /nfs/dbraw/zinc/76/69/99/348766999.db2.gz 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Cc1n[nH]cc1CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000037999608 179844534 /nfs/dbraw/zinc/84/45/34/179844534.db2.gz FPUPJMDKGRTPFN-GHMZBOCLSA-N 0 0 247.298 1.393 10 0 BDAERN CCC(=O)c1cnn(-c2csc(C=O)n2)c1 ZINC000725253323 538038096 /nfs/dbraw/zinc/03/80/96/538038096.db2.gz FHVMOFXUHQAFKQ-UHFFFAOYSA-N 0 0 235.268 1.734 10 0 BDAERN Cc1nc(C(=O)N2CCC[C@@H](C(C)C)C2)no1 ZINC000334574815 179878824 /nfs/dbraw/zinc/87/88/24/179878824.db2.gz ISFYDTPUSBXCHZ-SNVBAGLBSA-N 0 0 237.303 1.886 10 0 BDAERN CC(=O)N1c2ccccc2NC[C@@H]1c1c[nH]cn1 ZINC000616584519 349343685 /nfs/dbraw/zinc/34/36/85/349343685.db2.gz HDVCJQVKWWSUGE-CYBMUJFWSA-N 0 0 242.282 1.929 10 0 BDAERN CCC(=O)c1cnn(-c2ncn(C)c2C=O)c1 ZINC000725253684 538039116 /nfs/dbraw/zinc/03/91/16/538039116.db2.gz VVSBNGNTNRUEIL-UHFFFAOYSA-N 0 0 232.243 1.011 10 0 BDAERN CC(=O)c1ccc(N2CC[C@H](C)[C@H](O)C2)nc1 ZINC000299900931 349314080 /nfs/dbraw/zinc/31/40/80/349314080.db2.gz BCLNIZLEFDGVDZ-JOYOIKCWSA-N 0 0 234.299 1.491 10 0 BDAERN CC(=O)ON=Cc1c(Cl)nc2sccn12 ZINC000257352034 349401041 /nfs/dbraw/zinc/40/10/41/349401041.db2.gz IPQYXNLNDLHWAC-UHFFFAOYSA-N 0 0 243.675 1.946 10 0 BDAERN Cn1c2cccc(C(=O)[O-])c2c2c1C[NH2+]CC2 ZINC000725253660 538039875 /nfs/dbraw/zinc/03/98/75/538039875.db2.gz DCIHFBYGEJXHHH-UHFFFAOYSA-N 0 0 230.267 1.522 10 0 BDAERN Clc1cncc(NCc2ncc[nH]2)n1 ZINC000227984341 349366957 /nfs/dbraw/zinc/36/69/57/349366957.db2.gz KICJRDLPMLKTQS-UHFFFAOYSA-N 0 0 209.640 1.465 10 0 BDAERN CO[C@@H](CO)c1ccc2c(c1C)COC2=O ZINC000216639323 350007873 /nfs/dbraw/zinc/00/78/73/350007873.db2.gz QOODXEYSWNSLLB-NSHDSACASA-N 0 0 222.240 1.345 10 0 BDAERN CC[C@H](C)c1c(N)n(CC)nc1C(=O)OC ZINC000725254321 538045459 /nfs/dbraw/zinc/04/54/59/538045459.db2.gz FTADAKUOCHJDQC-ZETCQYMHSA-N 0 0 225.292 1.785 10 0 BDAERN COC[C@@H](C)C(=O)Nc1cccc(O)c1F ZINC000129341710 490275055 /nfs/dbraw/zinc/27/50/55/490275055.db2.gz AAHXDOOOGXPTPJ-SSDOTTSWSA-N 0 0 227.235 1.752 10 0 BDAERN N#Cc1cnc2ccc(Br)nn12 ZINC000217065549 350035914 /nfs/dbraw/zinc/03/59/14/350035914.db2.gz MIKUUSDRKKCLFZ-UHFFFAOYSA-N 0 0 223.033 1.363 10 0 BDAERN COC(=O)c1nn(C(C)C)c(N)c1CCCF ZINC000725254397 538047191 /nfs/dbraw/zinc/04/71/91/538047191.db2.gz NGAAOKVQADVIDW-UHFFFAOYSA-N 0 0 243.282 1.735 10 0 BDAERN CCCn1nncc1-c1cnc(N)s1 ZINC000128692970 350047658 /nfs/dbraw/zinc/04/76/58/350047658.db2.gz MAARETOCEWEROZ-UHFFFAOYSA-N 0 0 209.278 1.394 10 0 BDAERN COCc1cc(Cl)nc(N(C)C)n1 ZINC000051700292 350060225 /nfs/dbraw/zinc/06/02/25/350060225.db2.gz KHJIAIMSNNAALT-UHFFFAOYSA-N 0 0 201.657 1.342 10 0 BDAERN O[C@H](CC1CCOCC1)c1csnn1 ZINC000159401975 350108364 /nfs/dbraw/zinc/10/83/64/350108364.db2.gz LUDRFCSRZOAGKT-SECBINFHSA-N 0 0 214.290 1.388 10 0 BDAERN COc1cccc2cc(CO)c(=O)n(C)c21 ZINC000003882775 350085146 /nfs/dbraw/zinc/08/51/46/350085146.db2.gz CEFBHPOIPXRSOG-UHFFFAOYSA-N 0 0 219.240 1.039 10 0 BDAERN Cc1nc(N)sc1S[C@H]1CCOC1=O ZINC000019833112 180000578 /nfs/dbraw/zinc/00/05/78/180000578.db2.gz DUOSIRSSJHOQEC-YFKPBYRVSA-N 0 0 230.314 1.441 10 0 BDAERN COC(=O)CC/C=C\CCC1=C[C@H](O)CC1=O ZINC000038221871 350112501 /nfs/dbraw/zinc/11/25/01/350112501.db2.gz GVYJIFGNPQVMRF-QUCGXOGASA-N 0 0 238.283 1.536 10 0 BDAERN Cc1nn(C)cc1NCc1cncs1 ZINC000230944579 350096783 /nfs/dbraw/zinc/09/67/83/350096783.db2.gz ILQOHBGFIJZAPH-UHFFFAOYSA-N 0 0 208.290 1.797 10 0 BDAERN C[C@@H](O)C=CC=CC#CC#CC#Cc1cc[nH]n1 ZINC000038976988 350114241 /nfs/dbraw/zinc/11/42/41/350114241.db2.gz YRWCXUYPTUQZNJ-JYIIXZKVSA-N 0 0 236.274 1.261 10 0 BDAERN Cc1nc([C@@H](N)c2ccc(F)cc2)no1 ZINC000036762354 180039316 /nfs/dbraw/zinc/03/93/16/180039316.db2.gz NZTVEYZJLNYRPP-VIFPVBQESA-N 0 0 207.208 1.565 10 0 BDAERN Cc1nc([C@@H](N)c2ccc(F)cc2C)no1 ZINC000050580574 180039800 /nfs/dbraw/zinc/03/98/00/180039800.db2.gz YFTVUEUPRCNIDL-JTQLQIEISA-N 0 0 221.235 1.874 10 0 BDAERN Cc1nc([C@H](C)NCC(=O)N2CCC2)cs1 ZINC000309606106 180048845 /nfs/dbraw/zinc/04/88/45/180048845.db2.gz YQZKYXOFWPRTTO-QMMMGPOBSA-N 0 0 239.344 1.334 10 0 BDAERN Cc1nc([C@H]2CCCO2)sc1CCO ZINC000083347526 180057982 /nfs/dbraw/zinc/05/79/82/180057982.db2.gz XNOWDPHEWCQYOD-MRVPVSSYSA-N 0 0 213.302 1.838 10 0 BDAERN C/C(=C\c1ccn2ccnc2c1)[N+](=O)[O-] ZINC000089201469 191021042 /nfs/dbraw/zinc/02/10/42/191021042.db2.gz YYHACPPQKPKKSD-SOFGYWHQSA-N 0 0 203.201 1.972 10 0 BDAERN C[NH2+][C@H](C(=O)[O-])[C@@H](C)n1ncc(Cl)c1C ZINC000725255924 538053173 /nfs/dbraw/zinc/05/31/73/538053173.db2.gz JLEXNUGBKQMJAL-SVRRBLITSA-N 0 0 231.683 1.079 10 0 BDAERN Cc1nc2c(cccc2OCCO)s1 ZINC000062200247 180066445 /nfs/dbraw/zinc/06/64/45/180066445.db2.gz HEDBJTVDLLFTDI-UHFFFAOYSA-N 0 0 209.270 1.976 10 0 BDAERN Cc1nc2cc(OCCO)c(N)cc2s1 ZINC000035342937 180083628 /nfs/dbraw/zinc/08/36/28/180083628.db2.gz YZCHNDXUXJONPH-UHFFFAOYSA-N 0 0 224.285 1.558 10 0 BDAERN COc1ccc2c(c1)CCC[C@H]2S(N)(=O)=O ZINC000050350214 538055855 /nfs/dbraw/zinc/05/58/55/538055855.db2.gz CVSGQDDZKVXYJI-LLVKDONJSA-N 0 0 241.312 1.361 10 0 BDAERN Cc1nc2c(c(=O)[nH]1)-c1ccccc1CC2 ZINC000013832467 180069068 /nfs/dbraw/zinc/06/90/68/180069068.db2.gz GMTQTFKXSONTDW-UHFFFAOYSA-N 0 0 212.252 1.844 10 0 BDAERN NS(=O)(=O)Cc1cccc(C(F)F)c1 ZINC000124909120 538061504 /nfs/dbraw/zinc/06/15/04/538061504.db2.gz XUAQAADRAVNTTM-UHFFFAOYSA-N 0 0 221.228 1.413 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)NCC1CC1 ZINC000083698003 180111011 /nfs/dbraw/zinc/11/10/11/180111011.db2.gz HTBPODXGOUGHJN-SNVBAGLBSA-N 0 0 249.318 1.131 10 0 BDAERN CC(C)C[C@H](C)NC(=O)N[C@H]1CCO[C@H]1C ZINC000133233756 191039192 /nfs/dbraw/zinc/03/91/92/191039192.db2.gz PDWHTTSPDDGEOA-DCAQKATOSA-N 0 0 228.336 1.898 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)[C@]1(C)CCCO1 ZINC000133446893 191040461 /nfs/dbraw/zinc/04/04/61/191040461.db2.gz XLRNUVDMSPWRJQ-SKDRFNHKSA-N 0 0 229.320 1.079 10 0 BDAERN Cc1nc2ncc(Br)cn2c1N ZINC000084845264 180114670 /nfs/dbraw/zinc/11/46/70/180114670.db2.gz YZMMIZDOHATSQD-UHFFFAOYSA-N 0 0 227.065 1.382 10 0 BDAERN Cc1ncc(C(=O)N2[C@H](C)COC[C@H]2C)s1 ZINC000076358719 180129023 /nfs/dbraw/zinc/12/90/23/180129023.db2.gz HRNJAMDWMCLHDU-HTQZYQBOSA-N 0 0 240.328 1.701 10 0 BDAERN C/C=C/C(=O)Nc1ccc(-n2cnnn2)cc1 ZINC000095081607 191053921 /nfs/dbraw/zinc/05/39/21/191053921.db2.gz PCKVWVFXJJXUQJ-NSCUHMNNSA-N 0 0 229.243 1.177 10 0 BDAERN CO[C@H](C)C(=O)C1=C(O)C(C)(C)CCC1 ZINC000725257252 538065585 /nfs/dbraw/zinc/06/55/85/538065585.db2.gz MILPUHFSGLIZKJ-BDAKNGLRSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1nc[nH]c1CNc1c(C)n[nH]c1C ZINC000054794601 180121508 /nfs/dbraw/zinc/12/15/08/180121508.db2.gz NOQOCHDHKFTNGB-UHFFFAOYSA-N 0 0 205.265 1.670 10 0 BDAERN Cc1nc[nH]c1CNOCc1ccccc1 ZINC000082974516 180122241 /nfs/dbraw/zinc/12/22/41/180122241.db2.gz HRQFLZXURTZRCM-UHFFFAOYSA-N 0 0 217.272 1.940 10 0 BDAERN Cc1ncc(N)cc1C(=O)NC1CCC(O)CC1 ZINC000038094825 180163468 /nfs/dbraw/zinc/16/34/68/180163468.db2.gz LZDFDMDPUFAFRZ-UHFFFAOYSA-N 0 0 249.314 1.006 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@H]1CCC[C@H]1C ZINC000071205221 180163739 /nfs/dbraw/zinc/16/37/39/180163739.db2.gz OYTCINCLYROPOO-PELKAZGASA-N 0 0 233.315 1.891 10 0 BDAERN Cc1ncc(N)cc1C(=O)NCc1ccncc1 ZINC000038095032 180164098 /nfs/dbraw/zinc/16/40/98/180164098.db2.gz WRTLSXNLRRCIDK-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@H]1C[C@@H]1C ZINC000052268526 180164137 /nfs/dbraw/zinc/16/41/37/180164137.db2.gz HFBVLESSYUEFNC-WKEGUHRASA-N 0 0 205.261 1.110 10 0 BDAERN CC[C@H]1C[C@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257593 538068558 /nfs/dbraw/zinc/06/85/58/538068558.db2.gz SJCACUPOVIDINS-IUCAKERBSA-N 0 0 246.318 1.307 10 0 BDAERN Cc1ncc([C@H]2[NH2+]CC[C@@H]2C(=O)[O-])s1 ZINC000074144898 180175719 /nfs/dbraw/zinc/17/57/19/180175719.db2.gz XSALMVVGWUAYCH-XPUUQOCRSA-N 0 0 212.274 1.187 10 0 BDAERN Cc1ncc2c(Br)n[nH]c2n1 ZINC000084324319 180176055 /nfs/dbraw/zinc/17/60/55/180176055.db2.gz KJGAQNFYQLXZGH-UHFFFAOYSA-N 0 0 213.038 1.424 10 0 BDAERN Cc1cccnc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000221675638 350216891 /nfs/dbraw/zinc/21/68/91/350216891.db2.gz KWNWFXNAQGTPOI-QWRGUYRKSA-N 0 0 234.299 1.639 10 0 BDAERN Cc1nccc(NC2(CO)CCCCC2)n1 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BDAERN COC[C@@H](C)C(=O)Nc1ncc(C(C)=O)s1 ZINC000135442780 384442908 /nfs/dbraw/zinc/44/29/08/384442908.db2.gz BDUUOWVNIKFZAZ-ZCFIWIBFSA-N 0 0 242.300 1.567 10 0 BDAERN COC(=O)[C@H]1C[C@H](c2ccc(O)cc2)CCN1 ZINC000079026308 384478843 /nfs/dbraw/zinc/47/88/43/384478843.db2.gz VPGZUBRMCOSCBK-ZYHUDNBSSA-N 0 0 235.283 1.401 10 0 BDAERN COC(=O)[C@H]1CC[C@H](c2cccc(F)c2)CN1 ZINC000079026659 384479968 /nfs/dbraw/zinc/47/99/68/384479968.db2.gz NIJBPXNAHVAXOQ-CMPLNLGQSA-N 0 0 237.274 1.834 10 0 BDAERN O=C(N[C@@H]1COc2ccccc21)C1CC(=O)C1 ZINC000136727411 384503302 /nfs/dbraw/zinc/50/33/02/384503302.db2.gz BTSYBWMTJYCZJX-LLVKDONJSA-N 0 0 231.251 1.215 10 0 BDAERN CN(C)c1nc(Cl)nc(NC2CCC2)n1 ZINC000061542326 384486410 /nfs/dbraw/zinc/48/64/10/384486410.db2.gz AXRKBDTWNDCNSM-UHFFFAOYSA-N 0 0 227.699 1.555 10 0 BDAERN COCCCN(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000150949401 384527345 /nfs/dbraw/zinc/52/73/45/384527345.db2.gz UGJATTDASRJDPK-ZJUUUORDSA-N 0 0 215.293 1.049 10 0 BDAERN CCCCOCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000150987775 384527900 /nfs/dbraw/zinc/52/79/00/384527900.db2.gz ZBLLVKWUODUCMT-GHMZBOCLSA-N 0 0 229.320 1.487 10 0 BDAERN CC[C@H](C)N(C)Cc1nnnn1C(C)C ZINC000170916241 384533342 /nfs/dbraw/zinc/53/33/42/384533342.db2.gz QSMZAKMPNAIHQY-VIFPVBQESA-N 0 0 211.313 1.484 10 0 BDAERN CC(=O)NC[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000008736654 384541896 /nfs/dbraw/zinc/54/18/96/384541896.db2.gz FTMBPZVQUVTFRC-NSHDSACASA-N 0 0 232.283 1.176 10 0 BDAERN C[C@@H]1OCC[C@@H]1Nc1ccc2nccnc2n1 ZINC000150032253 384563058 /nfs/dbraw/zinc/56/30/58/384563058.db2.gz XVLVHBLEHGFSOH-IUCAKERBSA-N 0 0 230.271 1.614 10 0 BDAERN CCCCCNC(=O)NCCn1cc(C)cn1 ZINC000172265354 384555988 /nfs/dbraw/zinc/55/59/88/384555988.db2.gz HVLQPHPWAQCETH-UHFFFAOYSA-N 0 0 238.335 1.681 10 0 BDAERN CCc1ccccc1C(=O)N1CCO[C@H](CO)C1 ZINC000162016747 384558606 /nfs/dbraw/zinc/55/86/06/384558606.db2.gz HAXGRFATRRYRMX-LBPRGKRZSA-N 0 0 249.310 1.082 10 0 BDAERN CCCC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000171352196 384572482 /nfs/dbraw/zinc/57/24/82/384572482.db2.gz PWQRENNEFIQKQZ-LLVKDONJSA-N 0 0 221.304 1.884 10 0 BDAERN Cc1ccc(O)c(C(=O)NCC2CC(O)C2)c1 ZINC000091416105 384572817 /nfs/dbraw/zinc/57/28/17/384572817.db2.gz YLIHUCQHSWMZDV-UHFFFAOYSA-N 0 0 235.283 1.201 10 0 BDAERN Cc1nnc(N[C@@H]2CCc3nccn3C2)s1 ZINC000309720137 384563722 /nfs/dbraw/zinc/56/37/22/384563722.db2.gz VSGJHRAZEFLVNX-MRVPVSSYSA-N 0 0 235.316 1.470 10 0 BDAERN C[C@@H](O)C(=O)N1Cc2ccccc2N(C)C[C@H]1C ZINC000270776160 384614095 /nfs/dbraw/zinc/61/40/95/384614095.db2.gz IWMLBNCOIBKMFY-GHMZBOCLSA-N 0 0 248.326 1.234 10 0 BDAERN C[C@H](O)C[C@@H]1CCCN1C(=O)C1CC(C)C1 ZINC000533570407 384616972 /nfs/dbraw/zinc/61/69/72/384616972.db2.gz OUNMQBHJUKDDSE-ADPBJBESSA-N 0 0 225.332 1.794 10 0 BDAERN CC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C1 ZINC000100104198 384617068 /nfs/dbraw/zinc/61/70/68/384617068.db2.gz XTLYWJHJFOGWMF-MRVPVSSYSA-N 0 0 227.260 1.011 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)CC2CCC2)C1 ZINC000335097485 384623654 /nfs/dbraw/zinc/62/36/54/384623654.db2.gz KBESGUVAWAEUAL-GXSJLCMTSA-N 0 0 211.305 1.406 10 0 BDAERN O=C(NCC1CC(O)C1)c1cccc(Cl)c1 ZINC000084446686 384624387 /nfs/dbraw/zinc/62/43/87/384624387.db2.gz FNSGTPIMZKAASR-UHFFFAOYSA-N 0 0 239.702 1.841 10 0 BDAERN N[C@H]1c2ccccc2N(C2CCCC2)C1=O ZINC000100236621 384626091 /nfs/dbraw/zinc/62/60/91/384626091.db2.gz SUJUXGQQKBLNOE-LBPRGKRZSA-N 0 0 216.284 1.976 10 0 BDAERN Cc1ccc(N[C@H]2CC[C@H](O)CC2)nn1 ZINC000100250620 384628524 /nfs/dbraw/zinc/62/85/24/384628524.db2.gz LYDTXAQZTQMVSD-AOOOYVTPSA-N 0 0 207.277 1.500 10 0 BDAERN Nc1nc(=O)[nH]cc1COCc1ccccc1 ZINC000098178301 384598774 /nfs/dbraw/zinc/59/87/74/384598774.db2.gz CKUGETLNRNTMIP-UHFFFAOYSA-N 0 0 231.255 1.069 10 0 BDAERN Nc1nc[nH]c1C(=O)OCc1ccccc1 ZINC000098179101 384598894 /nfs/dbraw/zinc/59/88/94/384598894.db2.gz XGVGTUYAASUNQT-UHFFFAOYSA-N 0 0 217.228 1.349 10 0 BDAERN O=C1CN(c2ccccc2)C[C@@H]2CCCCN12 ZINC000098179887 384601965 /nfs/dbraw/zinc/60/19/65/384601965.db2.gz 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BDAERN Cn1c2[nH]c3ccccc3c2nnc1=S ZINC000100471976 384643525 /nfs/dbraw/zinc/64/35/25/384643525.db2.gz CUEKIOJUFPBLAS-UHFFFAOYSA-N 0 0 216.269 1.757 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](c2ccccc2)C1 ZINC000082162640 384646767 /nfs/dbraw/zinc/64/67/67/384646767.db2.gz XORGFPVZKXBBJZ-QWRGUYRKSA-N 0 0 205.257 1.464 10 0 BDAERN CCS(=O)(=O)c1ccc(Cl)cc1C=O ZINC000082164661 384649620 /nfs/dbraw/zinc/64/96/20/384649620.db2.gz WZLFJNOVMKSUQN-UHFFFAOYSA-N 0 0 232.688 1.946 10 0 BDAERN COc1cc(O)c(Br)cc1CO ZINC000575692396 384650693 /nfs/dbraw/zinc/65/06/93/384650693.db2.gz IGUHRUSYZIBEAF-UHFFFAOYSA-N 0 0 233.061 1.656 10 0 BDAERN C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CO ZINC000238458058 384678621 /nfs/dbraw/zinc/67/86/21/384678621.db2.gz FNURCZDNQROJJJ-VHSXEESVSA-N 0 0 229.320 1.872 10 0 BDAERN CCOc1cc(C(N)=O)c(OC)cc1CC ZINC000575697151 384679815 /nfs/dbraw/zinc/67/98/15/384679815.db2.gz VLJMZDYAYOQJGD-UHFFFAOYSA-N 0 0 223.272 1.755 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc2nnn(C)c2c1 ZINC000185177942 384688784 /nfs/dbraw/zinc/68/87/84/384688784.db2.gz QTUMDBPCJBWFCH-XCBNKYQSSA-N 0 0 230.271 1.107 10 0 BDAERN CCOC[C@H]1COc2cc(O)ccc2O1 ZINC000220167009 384691970 /nfs/dbraw/zinc/69/19/70/384691970.db2.gz ATOBIKDXVGSYJV-VIFPVBQESA-N 0 0 210.229 1.569 10 0 BDAERN CON(C)C(=O)N[C@H]1COc2ccccc21 ZINC000185357155 384712731 /nfs/dbraw/zinc/71/27/31/384712731.db2.gz GSUIICBYJIJRPB-VIFPVBQESA-N 0 0 222.244 1.323 10 0 BDAERN C[C@H]1[C@H](N)c2cccc(F)c2S1(=O)=O ZINC000043636539 384728568 /nfs/dbraw/zinc/72/85/68/384728568.db2.gz DJOSWJIVEIMYCB-XNCJUZBTSA-N 0 0 215.249 1.001 10 0 BDAERN C[C@@H](COCc1ccccc1)NC(N)=O ZINC000173984547 384742380 /nfs/dbraw/zinc/74/23/80/384742380.db2.gz PDADXHOEMGWRMJ-VIFPVBQESA-N 0 0 208.261 1.260 10 0 BDAERN COc1ncc(Cl)c(N[C@H]2CCC[C@H]2O)n1 ZINC000277165818 384746393 /nfs/dbraw/zinc/74/63/93/384746393.db2.gz TVVKCSQNCXOEJG-JGVFFNPUSA-N 0 0 243.694 1.464 10 0 BDAERN COc1ncc(Cl)c(N[C@@H]2CCC[C@@H]2O)n1 ZINC000277165819 384746986 /nfs/dbraw/zinc/74/69/86/384746986.db2.gz TVVKCSQNCXOEJG-SFYZADRCSA-N 0 0 243.694 1.464 10 0 BDAERN OCc1c(O)cc(F)cc1OC(F)(F)F ZINC000575703959 384779651 /nfs/dbraw/zinc/77/96/51/384779651.db2.gz RHYNCJQYHFGUJY-UHFFFAOYSA-N 0 0 226.125 1.922 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000648156642 384749617 /nfs/dbraw/zinc/74/96/17/384749617.db2.gz RXVDYCCGMOYCRW-LMLFDSFASA-N 0 0 211.305 1.452 10 0 BDAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@@H]1CCC[C@H](O)C1 ZINC000648156691 384749957 /nfs/dbraw/zinc/74/99/57/384749957.db2.gz WJPJODVWQVFTMM-FHUSYTEZSA-N 0 0 237.343 1.842 10 0 BDAERN CS[C@H](CO)[C@H](C)NC(=O)[C@H]1CCC[C@@H]1C ZINC000300396026 384751323 /nfs/dbraw/zinc/75/13/23/384751323.db2.gz UWKTZTAIPQAQAA-XWLWVQCSSA-N 0 0 245.388 1.651 10 0 BDAERN Cn1c(-c2nnc(CN)o2)cc2ccccc21 ZINC000083324480 384759887 /nfs/dbraw/zinc/75/98/87/384759887.db2.gz IYYBYHGFOVPFKW-UHFFFAOYSA-N 0 0 228.255 1.687 10 0 BDAERN COC[C@H](C)C(=O)NCCc1ccc(F)cc1 ZINC000103357666 384765269 /nfs/dbraw/zinc/76/52/69/384765269.db2.gz XQOGVUJGCSWADH-JTQLQIEISA-N 0 0 239.290 1.767 10 0 BDAERN Nc1ccnc(-c2ccc(Cl)cn2)n1 ZINC000072204292 384819473 /nfs/dbraw/zinc/81/94/73/384819473.db2.gz MZNLFWQBOMGJKA-UHFFFAOYSA-N 0 0 206.636 1.774 10 0 BDAERN Nc1nccc(-c2ccc(Cl)cn2)n1 ZINC000072204289 384820147 /nfs/dbraw/zinc/82/01/47/384820147.db2.gz PWWHYPBNDMVJSZ-UHFFFAOYSA-N 0 0 206.636 1.774 10 0 BDAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2cccc(F)c2)C1 ZINC000335080070 384795428 /nfs/dbraw/zinc/79/54/28/384795428.db2.gz ADCUKZUPXYWNRT-BXKDBHETSA-N 0 0 237.274 1.669 10 0 BDAERN Nc1nc(Br)c2ccccc2n1 ZINC000072192171 384805072 /nfs/dbraw/zinc/80/50/72/384805072.db2.gz DJHAQYDHLGQCNE-UHFFFAOYSA-N 0 0 224.061 1.975 10 0 BDAERN CSc1c(C)c(S(N)(=O)=O)ccc1F ZINC000575710692 384836827 /nfs/dbraw/zinc/83/68/27/384836827.db2.gz SYTNBVBPZCJJMQ-UHFFFAOYSA-N 0 0 235.305 1.503 10 0 BDAERN CS(=O)(=O)CC[C@H](O)c1cccs1 ZINC000053782160 384807143 /nfs/dbraw/zinc/80/71/43/384807143.db2.gz GNGIZIQLOBLEPL-ZETCQYMHSA-N 0 0 220.315 1.216 10 0 BDAERN C[C@H](C(=O)N1CC[C@@H]([NH+](C)C)C1)c1cccnc1 ZINC000174584858 384813415 /nfs/dbraw/zinc/81/34/15/384813415.db2.gz XEKADFQVYTXOOZ-WCQYABFASA-N 0 0 247.342 1.348 10 0 BDAERN CC(=O)N1CCC[C@H](n2cc(C)cn2)C1 ZINC000105856225 384884875 /nfs/dbraw/zinc/88/48/75/384884875.db2.gz PMZDQOMFQIZAHO-NSHDSACASA-N 0 0 207.277 1.375 10 0 BDAERN Cc1cnn(CCNC(=O)[C@@H]2C[C@]2(C)C(C)C)c1 ZINC000186438790 384841089 /nfs/dbraw/zinc/84/10/89/384841089.db2.gz WGSMZLOXDMGACK-GXTWGEPZSA-N 0 0 249.358 1.990 10 0 BDAERN CCOc1ccc2c(=O)ccn(CC(C)=O)c2c1 ZINC000072237333 384843344 /nfs/dbraw/zinc/84/33/44/384843344.db2.gz JNWRHMUUXBLYKS-UHFFFAOYSA-N 0 0 245.278 1.989 10 0 BDAERN Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)o1 ZINC000084226464 384848692 /nfs/dbraw/zinc/84/86/92/384848692.db2.gz CEZFJAKJDKEASM-UWVGGRQHSA-N 0 0 223.272 1.479 10 0 BDAERN C[NH2+][C@@H](C(=O)[O-])c1ccc(O)c(Cl)c1 ZINC000043489288 384851037 /nfs/dbraw/zinc/85/10/37/384851037.db2.gz KPEWHAKIEMQRGZ-MRVPVSSYSA-N 0 0 215.636 1.391 10 0 BDAERN Cc1cnc(C)c(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000084234177 384853026 /nfs/dbraw/zinc/85/30/26/384853026.db2.gz SIJGJDBPQFRPDP-QWRGUYRKSA-N 0 0 221.304 1.666 10 0 BDAERN Cc1cnccc1CNC(=O)N[C@H]1C[C@@H]1C ZINC000186546398 384854424 /nfs/dbraw/zinc/85/44/24/384854424.db2.gz PKKZOEVKLFTGCT-KWQFWETISA-N 0 0 219.288 1.598 10 0 BDAERN Cc1cccc(C(=O)NCC2CC(O)C2)c1 ZINC000084447231 384869213 /nfs/dbraw/zinc/86/92/13/384869213.db2.gz VRWKNGYLEBFKSH-UHFFFAOYSA-N 0 0 219.284 1.496 10 0 BDAERN COC(=O)[C@@H](N)Cc1c(C)cc(C)cc1C ZINC000057514049 384951064 /nfs/dbraw/zinc/95/10/64/384951064.db2.gz JKKPWPVYADIXSX-LBPRGKRZSA-N 0 0 221.300 1.655 10 0 BDAERN CCOC(=O)c1c(O)cc(N)cc1CC ZINC000575723729 384900798 /nfs/dbraw/zinc/90/07/98/384900798.db2.gz DRXNVNUMKHMREO-UHFFFAOYSA-N 0 0 209.245 1.714 10 0 BDAERN CCOC(=O)Cc1c(C)ccc(F)c1N ZINC000575724471 384908154 /nfs/dbraw/zinc/90/81/54/384908154.db2.gz JLBNSLLZRJDHMK-UHFFFAOYSA-N 0 0 211.236 1.822 10 0 BDAERN CCOC(=O)Cc1c(N)cc(O)cc1OC ZINC000575724506 384908448 /nfs/dbraw/zinc/90/84/48/384908448.db2.gz LPZPBZLJGFUNHM-UHFFFAOYSA-N 0 0 225.244 1.089 10 0 BDAERN CCOC(=O)Cc1cc(OC)c(N)cc1CC ZINC000575724678 384912586 /nfs/dbraw/zinc/91/25/86/384912586.db2.gz OZVIXAFVXSVXOD-UHFFFAOYSA-N 0 0 237.299 1.945 10 0 BDAERN CCOC(=O)Cc1cc(C)cc(N)c1O ZINC000575726052 384913631 /nfs/dbraw/zinc/91/36/31/384913631.db2.gz XUZSVDLAXREEJL-UHFFFAOYSA-N 0 0 209.245 1.388 10 0 BDAERN Cc1ccc([C@@H](C)NS(=O)(=O)CCCF)o1 ZINC000175505662 384916763 /nfs/dbraw/zinc/91/67/63/384916763.db2.gz JJWMCRQZYGOOML-SECBINFHSA-N 0 0 249.307 1.928 10 0 BDAERN COC(=O)c1c(Br)ccc(N)c1F ZINC000575731046 384932531 /nfs/dbraw/zinc/93/25/31/384932531.db2.gz XDEXWACEGFAQMF-UHFFFAOYSA-N 0 0 248.051 1.957 10 0 BDAERN Cc1n[nH]c(C)c1NC(=O)[C@H]1CC[C@H](C)O1 ZINC000087917315 384985964 /nfs/dbraw/zinc/98/59/64/384985964.db2.gz GLGJUHHQLUFNSL-IMTBSYHQSA-N 0 0 223.276 1.533 10 0 BDAERN COCc1nsc(N[C@@H]2CCC[C@H]2O)n1 ZINC000302692740 385005870 /nfs/dbraw/zinc/00/58/70/385005870.db2.gz VOMSDJZVZZERTC-RNFRBKRXSA-N 0 0 229.305 1.010 10 0 BDAERN COC(=O)[C@@]1(C)CCCN1C(=O)C1=CCCC1 ZINC000187627705 385023136 /nfs/dbraw/zinc/02/31/36/385023136.db2.gz LXDZXDGLHZVKEM-CYBMUJFWSA-N 0 0 237.299 1.651 10 0 BDAERN CCCc1nnc(NCCn2ccnn2)s1 ZINC000302063102 384964089 /nfs/dbraw/zinc/96/40/89/384964089.db2.gz ACNRTHDVSPVNKW-UHFFFAOYSA-N 0 0 238.320 1.194 10 0 BDAERN Nc1cc(OCCOc2ccccc2)n[nH]1 ZINC000165008190 385057235 /nfs/dbraw/zinc/05/72/35/385057235.db2.gz KZDSLMWXJMLBQJ-UHFFFAOYSA-N 0 0 219.244 1.450 10 0 BDAERN CCCCNC(=O)N1CCC[C@H](O)[C@H]1C ZINC000336234724 385076602 /nfs/dbraw/zinc/07/66/02/385076602.db2.gz NGKKFQXJNNVPCN-ZJUUUORDSA-N 0 0 214.309 1.341 10 0 BDAERN CCCCN(CCCC)C(=O)C(=O)NCC ZINC000165536087 385029505 /nfs/dbraw/zinc/02/95/05/385029505.db2.gz ZMTGBYWAJMFJIA-UHFFFAOYSA-N 0 0 228.336 1.551 10 0 BDAERN CC(C)(C)C(=O)Nc1ccc(N)c(O)c1 ZINC000058826030 385029619 /nfs/dbraw/zinc/02/96/19/385029619.db2.gz HDLNBBRIZBZFLY-UHFFFAOYSA-N 0 0 208.261 1.959 10 0 BDAERN Cc1cnc(CNC[C@@H](O)C(C)(C)C)o1 ZINC000308794286 385116975 /nfs/dbraw/zinc/11/69/75/385116975.db2.gz JMWXGPOVAZCKHK-SECBINFHSA-N 0 0 212.293 1.480 10 0 BDAERN Nc1ncnc(NC[C@@H]2CCC[C@@H]2O)c1Cl ZINC000236392152 385117876 /nfs/dbraw/zinc/11/78/76/385117876.db2.gz ZTOASEQNQSAUBX-BQBZGAKWSA-N 0 0 242.710 1.285 10 0 BDAERN O=C(c1c[nH]cn1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000299653919 385126151 /nfs/dbraw/zinc/12/61/51/385126151.db2.gz PBWCYFLNRJVYRR-QWRGUYRKSA-N 0 0 235.287 1.193 10 0 BDAERN C[C@H](O)CCN(C)C(=O)N[C@@H](C)CC1CC1 ZINC000152305267 385128557 /nfs/dbraw/zinc/12/85/57/385128557.db2.gz FPVGGKRYKOAODN-UWVGGRQHSA-N 0 0 228.336 1.587 10 0 BDAERN CN[C@H](c1cscn1)c1nccn1C ZINC000062361819 385138946 /nfs/dbraw/zinc/13/89/46/385138946.db2.gz BDZYAMPWGIKIOY-MRVPVSSYSA-N 0 0 208.290 1.185 10 0 BDAERN CCCCNC(=O)N[C@H]1CCCn2ncnc21 ZINC000176696676 385138953 /nfs/dbraw/zinc/13/89/53/385138953.db2.gz JXNVPRXTJIGLOK-VIFPVBQESA-N 0 0 237.307 1.212 10 0 BDAERN O[C@H](Cc1cccnc1)[C@@H]1CCCS1 ZINC000157152372 385089545 /nfs/dbraw/zinc/08/95/45/385089545.db2.gz YCCVNYUXWOEKBM-MNOVXSKESA-N 0 0 209.314 1.881 10 0 BDAERN CCO[C@@]1(C(=O)N2CC[C@@H](C)C2)CCOC1 ZINC000401638578 385089419 /nfs/dbraw/zinc/08/94/19/385089419.db2.gz INDXQXNGKWYLIU-PWSUYJOCSA-N 0 0 227.304 1.050 10 0 BDAERN CCO[C@]1(C(=O)N2CC[C@@H](C)C2)CCOC1 ZINC000401638581 385091159 /nfs/dbraw/zinc/09/11/59/385091159.db2.gz INDXQXNGKWYLIU-ZYHUDNBSSA-N 0 0 227.304 1.050 10 0 BDAERN CCO[C@@]1(C(=O)N[C@H](C)C2CC2)CCOC1 ZINC000401631525 385097935 /nfs/dbraw/zinc/09/79/35/385097935.db2.gz FCVDIXSGTPKWJK-SKDRFNHKSA-N 0 0 227.304 1.097 10 0 BDAERN Cc1nc(CN2CCCNC(=O)[C@H]2C)oc1C ZINC000189288863 385140771 /nfs/dbraw/zinc/14/07/71/385140771.db2.gz FTFXTROKLDYLTQ-SECBINFHSA-N 0 0 237.303 1.002 10 0 BDAERN CC[C@@H](C)OCC(=O)NCCn1cc(C)cn1 ZINC000152455982 385184735 /nfs/dbraw/zinc/18/47/35/385184735.db2.gz AHAWGVIWKPAKIE-LLVKDONJSA-N 0 0 239.319 1.123 10 0 BDAERN CCC(C)(C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000305071424 385191795 /nfs/dbraw/zinc/19/17/95/385191795.db2.gz OUEAJDFAROZBOU-SECBINFHSA-N 0 0 215.337 1.946 10 0 BDAERN CCO[C@@]1(C(=O)N2CC(C)(C)C2)CCOC1 ZINC000401656132 385146669 /nfs/dbraw/zinc/14/66/69/385146669.db2.gz SDALQVHFOQJATP-LBPRGKRZSA-N 0 0 227.304 1.050 10 0 BDAERN CN(C)CC(=O)c1ccc2c(c1)OCO2 ZINC000005524857 385148821 /nfs/dbraw/zinc/14/88/21/385148821.db2.gz ZVEMAAGMJVUOMB-UHFFFAOYSA-N 0 0 207.229 1.160 10 0 BDAERN Cc1ccc(CN[C@H]2CCCn3ncnc32)o1 ZINC000176801833 385149639 /nfs/dbraw/zinc/14/96/39/385149639.db2.gz QEIQGPCHWSHVKV-NSHDSACASA-N 0 0 232.287 1.804 10 0 BDAERN Cc1[nH]ccc1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000176964468 385160193 /nfs/dbraw/zinc/16/01/93/385160193.db2.gz OKWMBHRBBDZENG-IUCAKERBSA-N 0 0 222.288 1.573 10 0 BDAERN CC(C)[C@H](O)Cc1nc(Cc2ccncc2)no1 ZINC000109487467 385167479 /nfs/dbraw/zinc/16/74/79/385167479.db2.gz DLUBIZFKIMKKGQ-LLVKDONJSA-N 0 0 247.298 1.615 10 0 BDAERN COC[C@@H]1C[C@H](OC)CN1C(=O)OC(C)(C)C ZINC000205612541 385221706 /nfs/dbraw/zinc/22/17/06/385221706.db2.gz VDPYDNIIHSRJFL-UWVGGRQHSA-N 0 0 245.319 1.657 10 0 BDAERN COC[C@H](C)C(=O)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000178338859 385230649 /nfs/dbraw/zinc/23/06/49/385230649.db2.gz VGMXUPWPJXOXIO-SDDRHHMPSA-N 0 0 225.332 1.918 10 0 BDAERN CC(C)c1cnc(N[C@@H]2CCCNC2=O)s1 ZINC000336352975 385239817 /nfs/dbraw/zinc/23/98/17/385239817.db2.gz DVWNPPLHWQCTNJ-MRVPVSSYSA-N 0 0 239.344 1.957 10 0 BDAERN CC(C)[C@H](C)NC(=O)NCC(C)(C)O ZINC000108539147 385242182 /nfs/dbraw/zinc/24/21/82/385242182.db2.gz VOZBMCSSHHPEIH-QMMMGPOBSA-N 0 0 202.298 1.101 10 0 BDAERN CC(C)(C)NC(=O)CNc1cccc(F)n1 ZINC000108930103 385244748 /nfs/dbraw/zinc/24/47/48/385244748.db2.gz KFKZQZZINZYSSG-UHFFFAOYSA-N 0 0 225.267 1.547 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000156428417 385246801 /nfs/dbraw/zinc/24/68/01/385246801.db2.gz DNXKVWNPNIWKJZ-RHYQMDGZSA-N 0 0 241.331 1.079 10 0 BDAERN c1nc2n(n1)C[C@H](Nc1ccccn1)CC2 ZINC000108948270 385248135 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345757281 /nfs/dbraw/zinc/75/72/81/345757281.db2.gz NJOCLXSOMTYZKP-VQCYPWCPSA-N 0 0 210.204 1.588 10 0 BDAERN OCc1ccc(C[NH2+][C@@H]2CCC[C@@H](O)C2)o1 ZINC000082738107 345715506 /nfs/dbraw/zinc/71/55/06/345715506.db2.gz UQVIXAYAJNISNM-NXEZZACHSA-N 0 0 225.288 1.165 10 0 BDAERN CON(C)C(=O)[C@H]1C[C@@H]1c1cccnc1 ZINC000149781367 345716811 /nfs/dbraw/zinc/71/68/11/345716811.db2.gz RRCLKIFWSOJQHY-ZJUUUORDSA-N 0 0 206.245 1.205 10 0 BDAERN COC(=O)C1CCC(c2nc(C)no2)CC1 ZINC000168543978 345723091 /nfs/dbraw/zinc/72/30/91/345723091.db2.gz ZFCYHAHRCLZJTR-UHFFFAOYSA-N 0 0 224.260 1.825 10 0 BDAERN COC(=O)C[C@@H](O)c1cccc(OC)c1 ZINC000032161202 345730615 /nfs/dbraw/zinc/73/06/15/345730615.db2.gz FNBHACUOQNHQRF-SNVBAGLBSA-N 0 0 210.229 1.292 10 0 BDAERN O=C(N[C@H]1C[C@@H](CO)C1)OCc1ccccc1 ZINC000307522285 345807750 /nfs/dbraw/zinc/80/77/50/345807750.db2.gz BTMUCLCAHZZORQ-TXEJJXNPSA-N 0 0 235.283 1.684 10 0 BDAERN C=C(C(=O)OC)[C@@H](O)c1ccc(Cl)nc1 ZINC000168439850 345815575 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/nfs/dbraw/zinc/16/83/34/346168334.db2.gz MCFPJFUHXFRTDS-SNVBAGLBSA-N 0 0 212.224 1.082 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccccc1Cl ZINC000669375300 537954563 /nfs/dbraw/zinc/95/45/63/537954563.db2.gz HRCWTDJKYSKNDH-SSDOTTSWSA-N 0 0 233.720 1.950 10 0 BDAERN Cc1ccc(SCC(=O)N2CC=CCN2)cc1 ZINC000628226989 346174385 /nfs/dbraw/zinc/17/43/85/346174385.db2.gz NFXHVJGZSJGMQA-UHFFFAOYSA-N 0 0 248.351 1.990 10 0 BDAERN Cc1cccc(C(=O)N2CC=CCN2)c1 ZINC000628227411 346175709 /nfs/dbraw/zinc/17/57/09/346175709.db2.gz FKXGCIWTMHOPGD-UHFFFAOYSA-N 0 0 202.257 1.512 10 0 BDAERN Cc1ncc(-c2nn(C)c(=S)[nH]2)s1 ZINC000235962149 346176183 /nfs/dbraw/zinc/17/61/83/346176183.db2.gz TVIOLDSMODTACS-UHFFFAOYSA-N 0 0 212.303 1.536 10 0 BDAERN CNS(=O)(=O)Cc1c(C)cc(C)cc1C ZINC000669375047 537951968 /nfs/dbraw/zinc/95/19/68/537951968.db2.gz DABRIHQXCVMGMX-UHFFFAOYSA-N 0 0 227.329 1.661 10 0 BDAERN CCc1ccccc1CS(=O)(=O)NC ZINC000669374916 537951987 /nfs/dbraw/zinc/95/19/87/537951987.db2.gz CDONYCXQHDKPSG-UHFFFAOYSA-N 0 0 213.302 1.298 10 0 BDAERN CNS(=O)(=O)[C@@H](c1cccs1)C(C)C ZINC000669375008 537952027 /nfs/dbraw/zinc/95/20/27/537952027.db2.gz CJVMELBPEJFQSO-SECBINFHSA-N 0 0 233.358 1.994 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1c(C)cc(C)nc1C ZINC000669375691 537955723 /nfs/dbraw/zinc/95/57/23/537955723.db2.gz QTCZKLOJHMYKRI-JTQLQIEISA-N 0 0 242.344 1.617 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCC12CCCC2 ZINC000669375738 537956163 /nfs/dbraw/zinc/95/61/63/537956163.db2.gz SERJQPIKACKVTO-VIFPVBQESA-N 0 0 217.334 1.649 10 0 BDAERN Cc1c(CO)nnn1-c1cccc(C)c1 ZINC000045892051 179001801 /nfs/dbraw/zinc/00/18/01/179001801.db2.gz NGBZXVVOTHDZSO-UHFFFAOYSA-N 0 0 203.245 1.376 10 0 BDAERN NCc1nnc(-c2ccc(Cl)o2)s1 ZINC000236171077 346205310 /nfs/dbraw/zinc/20/53/10/346205310.db2.gz FICULZJJCKAAAP-UHFFFAOYSA-N 0 0 215.665 1.910 10 0 BDAERN C[C@@H](Cc1cc(F)ccc1Br)NN ZINC000167157965 346205673 /nfs/dbraw/zinc/20/56/73/346205673.db2.gz LRKXAYHCEZIACQ-LURJTMIESA-N 0 0 247.111 1.983 10 0 BDAERN CCc1ccc([C@@H](C)S(=O)(=O)NC)cc1 ZINC000669375564 537956323 /nfs/dbraw/zinc/95/63/23/537956323.db2.gz NIBJFBDPOJZKSN-SECBINFHSA-N 0 0 227.329 1.859 10 0 BDAERN C=CC(=O)Nc1c(Cl)ncnc1Cl ZINC000236063944 346186940 /nfs/dbraw/zinc/18/69/40/346186940.db2.gz CSJLGARZLYADPK-UHFFFAOYSA-N 0 0 218.043 1.908 10 0 BDAERN NS(=O)(=O)C1CC(OCc2ccccc2)C1 ZINC000669375404 537955052 /nfs/dbraw/zinc/95/50/52/537955052.db2.gz JGVHEKMQKTYLLM-UHFFFAOYSA-N 0 0 241.312 1.023 10 0 BDAERN CC[C@@H](C)NS(=O)(=O)NC1CCCC1 ZINC000062063535 346197343 /nfs/dbraw/zinc/19/73/43/346197343.db2.gz QIFSYTLTFUGUIP-MRVPVSSYSA-N 0 0 220.338 1.152 10 0 BDAERN Nc1ccc(C(=O)c2cncs2)cc1 ZINC000236371273 346231597 /nfs/dbraw/zinc/23/15/97/346231597.db2.gz NCXUYQNQNUTLPN-UHFFFAOYSA-N 0 0 204.254 1.956 10 0 BDAERN Nc1ncnc(-c2cncnc2)c1Cl ZINC000236368414 346233003 /nfs/dbraw/zinc/23/30/03/346233003.db2.gz NXTSJGZFGCXMSD-UHFFFAOYSA-N 0 0 207.624 1.169 10 0 BDAERN CNS(=O)(=O)[C@H]1C[C@H](C)CC(C)(C)C1 ZINC000669375660 537958719 /nfs/dbraw/zinc/95/87/19/537958719.db2.gz PYNLVOLOPYUTBH-IUCAKERBSA-N 0 0 219.350 1.750 10 0 BDAERN O=Cc1cccnc1N1CCCOCC1 ZINC000236407478 346236686 /nfs/dbraw/zinc/23/66/86/346236686.db2.gz LDOFBKMSKNTVMH-UHFFFAOYSA-N 0 0 206.245 1.121 10 0 BDAERN Cc1cccc(C(=O)N2CCO[C@@H](C)C2)c1N ZINC000021956959 179009361 /nfs/dbraw/zinc/00/93/61/179009361.db2.gz QIIBZDNIIMHTGB-JTQLQIEISA-N 0 0 234.299 1.438 10 0 BDAERN Cc1cccc(C(=O)N2CCO[C@H](CO)C2)c1C ZINC000168381830 179009721 /nfs/dbraw/zinc/00/97/21/179009721.db2.gz IZKDRDOZLKAYQS-LBPRGKRZSA-N 0 0 249.310 1.137 10 0 BDAERN N[C@H](Cc1ccncc1Cl)C(F)F ZINC000236335566 346226843 /nfs/dbraw/zinc/22/68/43/346226843.db2.gz MBPXWDWSBKRFOF-SSDOTTSWSA-N 0 0 206.623 1.870 10 0 BDAERN CNS(=O)(=O)[C@H]1CCC12CCCCC2 ZINC000669376458 537961492 /nfs/dbraw/zinc/96/14/92/537961492.db2.gz TXCFNQCIKLUGGW-VIFPVBQESA-N 0 0 217.334 1.649 10 0 BDAERN CC1(C)C[C@@H]1Nc1ncnc(Cl)c1N ZINC000062364138 346242666 /nfs/dbraw/zinc/24/26/66/346242666.db2.gz QVCUJLCPZNMRAY-YFKPBYRVSA-N 0 0 212.684 1.923 10 0 BDAERN OCC[C@@H]1CNc2c(Br)cnn2C1 ZINC000236494186 346244328 /nfs/dbraw/zinc/24/43/28/346244328.db2.gz YSAOBRZBOWONGS-ZCFIWIBFSA-N 0 0 246.108 1.070 10 0 BDAERN Cc1cccc(C(=O)NC2CCC(O)CC2)c1O ZINC000019839296 179014379 /nfs/dbraw/zinc/01/43/79/179014379.db2.gz CTDYHSPIYAEAMS-UHFFFAOYSA-N 0 0 249.310 1.734 10 0 BDAERN COC[C@H](C)n1ncc2c1nc(C)nc2Cl ZINC000669376878 537963174 /nfs/dbraw/zinc/96/31/74/537963174.db2.gz AFOPTPSVFLDPBP-LURJTMIESA-N 0 0 240.694 1.996 10 0 BDAERN CCOC(=O)[C@@H](O)C1(F)CCSCC1 ZINC000675052420 537963818 /nfs/dbraw/zinc/96/38/18/537963818.db2.gz DYRWQBHVMNWEND-SSDOTTSWSA-N 0 0 222.281 1.146 10 0 BDAERN Cc1c(Br)ccc(O)c1CO ZINC000034415908 346270413 /nfs/dbraw/zinc/27/04/13/346270413.db2.gz JIDOEEOXADSPCY-UHFFFAOYSA-N 0 0 217.062 1.955 10 0 BDAERN Cc1cccc(C(=O)NC[C@@H]2CCC[C@@H]2O)c1O ZINC000089151399 179018812 /nfs/dbraw/zinc/01/88/12/179018812.db2.gz PXFBSYLKXFULHM-JQWIXIFHSA-N 0 0 249.310 1.591 10 0 BDAERN CC[C@@H]1CC[C@@H](C)N1S(=O)(=O)CC ZINC000136702209 346281754 /nfs/dbraw/zinc/28/17/54/346281754.db2.gz HZHDQNDXTCMOSY-RKDXNWHRSA-N 0 0 205.323 1.599 10 0 BDAERN Cc1cccc(C(=O)N[C@@H]2CCO[C@@H]2C)c1O ZINC000134265841 179022776 /nfs/dbraw/zinc/02/27/76/179022776.db2.gz XGVDDOMQIWSAMA-MWLCHTKSSA-N 0 0 235.283 1.608 10 0 BDAERN COC(=O)c1csc(-c2cncn2C)n1 ZINC000167640314 346293608 /nfs/dbraw/zinc/29/36/08/346293608.db2.gz NCBJWTSJDAULDE-UHFFFAOYSA-N 0 0 223.257 1.330 10 0 BDAERN Cc1csc2ncnc(N[C@@H]3C[C@H]3CO)c12 ZINC000381538955 346299434 /nfs/dbraw/zinc/29/94/34/346299434.db2.gz GWALMSKERABCBZ-JGVFFNPUSA-N 0 0 235.312 1.792 10 0 BDAERN Cc1cccc(C)c1N1C[C@H](CO)CC1=O ZINC000011893496 179039572 /nfs/dbraw/zinc/03/95/72/179039572.db2.gz JFIYPQQRAYKEJI-LLVKDONJSA-N 0 0 219.284 1.649 10 0 BDAERN Cc1cccc(C)c1N1C[C@@H](CO)CC1=O ZINC000011893492 179040051 /nfs/dbraw/zinc/04/00/51/179040051.db2.gz JFIYPQQRAYKEJI-NSHDSACASA-N 0 0 219.284 1.649 10 0 BDAERN Cc1cccc(CCC(=O)Nc2ncc[nH]2)c1 ZINC000070155871 179052506 /nfs/dbraw/zinc/05/25/06/179052506.db2.gz XNMWOVMHXDVYEM-UHFFFAOYSA-N 0 0 229.283 1.711 10 0 BDAERN Cc1cccc(CCC(=O)NCC(N)=S)c1 ZINC000041271442 179053388 /nfs/dbraw/zinc/05/33/88/179053388.db2.gz SRUXZIHNSKINJY-UHFFFAOYSA-N 0 0 236.340 1.330 10 0 BDAERN O=C(CC1CC1)N1CCC[C@@H]1CCCO ZINC000052759473 346372222 /nfs/dbraw/zinc/37/22/22/346372222.db2.gz AQVBYXLICYJXFJ-LLVKDONJSA-N 0 0 211.305 1.550 10 0 BDAERN Cn1ccc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)c1 ZINC000300714670 346373732 /nfs/dbraw/zinc/37/37/32/346373732.db2.gz YASXBLKOOLRUPR-ZSBIGDGJSA-N 0 0 218.300 1.687 10 0 BDAERN O=C(NCc1ccno1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300715185 346373881 /nfs/dbraw/zinc/37/38/81/346373881.db2.gz MUSSMVCPLSHVOD-AYMMMOKOSA-N 0 0 206.245 1.337 10 0 BDAERN NN[C@H](c1ccsc1)c1ccnnc1 ZINC000157298263 346379923 /nfs/dbraw/zinc/37/99/23/346379923.db2.gz IPWPLKYYNBDCAZ-VIFPVBQESA-N 0 0 206.274 1.091 10 0 BDAERN COC(=O)c1cnc(-c2cnsc2)[nH]c1=O ZINC000669378881 537973375 /nfs/dbraw/zinc/97/33/75/537973375.db2.gz QXUQEXJCQWFKTN-UHFFFAOYSA-N 0 0 237.240 1.092 10 0 BDAERN CCCN(CC)Cc1nn(C)cc1C=O ZINC000675054823 537977694 /nfs/dbraw/zinc/97/76/94/537977694.db2.gz UQTFLGFJKLFYRP-UHFFFAOYSA-N 0 0 209.293 1.465 10 0 BDAERN CCNS(=O)(=O)C[C@]1(C)[C@H](C)[C@@]1(F)Cl ZINC000669379743 537980935 /nfs/dbraw/zinc/98/09/35/537980935.db2.gz AWAZJMDLXMKVKD-RNJXMRFFSA-N 0 0 243.731 1.486 10 0 BDAERN Brc1cc(-n2cccn2)ncn1 ZINC000160860168 346467481 /nfs/dbraw/zinc/46/74/81/346467481.db2.gz IYPPTZAFNAVYLH-UHFFFAOYSA-N 0 0 225.049 1.425 10 0 BDAERN CC1(C)CCC[C@@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000334344766 346469791 /nfs/dbraw/zinc/46/97/91/346469791.db2.gz SWWQBEJVHOINJX-VHSXEESVSA-N 0 0 238.331 1.065 10 0 BDAERN COC[C@@H](O)[C@H]1Cc2ccccc2S1 ZINC000161014664 346472279 /nfs/dbraw/zinc/47/22/79/346472279.db2.gz BMNVXZQVIJDETF-MWLCHTKSSA-N 0 0 210.298 1.711 10 0 BDAERN Cc1cccc(CNCc2ccncn2)n1 ZINC000054789908 179095686 /nfs/dbraw/zinc/09/56/86/179095686.db2.gz VWRLXLWUOHJJRQ-UHFFFAOYSA-N 0 0 214.272 1.470 10 0 BDAERN Cc1noc(CNCc2cccc(C)c2)n1 ZINC000037999644 179096157 /nfs/dbraw/zinc/09/61/57/179096157.db2.gz PKSVENKWPCTWTO-UHFFFAOYSA-N 0 0 217.272 1.976 10 0 BDAERN Cn1cc(Oc2nsnc2Cl)cn1 ZINC000161275998 346482775 /nfs/dbraw/zinc/48/27/75/346482775.db2.gz XCDPLZYBPHTXHL-UHFFFAOYSA-N 0 0 216.653 1.717 10 0 BDAERN Cc1c(Cl)cc(S(N)(=O)=O)cc1Cl ZINC000161962903 346504330 /nfs/dbraw/zinc/50/43/30/346504330.db2.gz GIPZYZNRRKHILQ-UHFFFAOYSA-N 0 0 240.111 1.949 10 0 BDAERN CCc1coc(I)n1 ZINC000148986930 346507665 /nfs/dbraw/zinc/50/76/65/346507665.db2.gz BSTRILBAKIINST-UHFFFAOYSA-N 0 0 223.013 1.842 10 0 BDAERN CC(C)[C@@H](O)Cc1cn2ccsc2n1 ZINC000148937261 346496101 /nfs/dbraw/zinc/49/61/01/346496101.db2.gz NPCAKOXHKJOJGF-VIFPVBQESA-N 0 0 210.302 1.955 10 0 BDAERN CNC(=O)c1csc2cc(N)ccc12 ZINC000148338263 346501532 /nfs/dbraw/zinc/50/15/32/346501532.db2.gz NMMKXDOMKZFDFG-UHFFFAOYSA-N 0 0 206.270 1.843 10 0 BDAERN CCc1cccc(OS(C)(=O)=O)c1 ZINC000149072021 346539339 /nfs/dbraw/zinc/53/93/39/346539339.db2.gz IIIJHWTWWRQIRT-UHFFFAOYSA-N 0 0 200.259 1.587 10 0 BDAERN CCNS(=O)(=O)CC[C@@H]1C[C@H]1C1CC1 ZINC000669379825 537982908 /nfs/dbraw/zinc/98/29/08/537982908.db2.gz KRUIIYRQHYXJRJ-ZJUUUORDSA-N 0 0 217.334 1.362 10 0 BDAERN Cc1cccc(N)c1NC(=O)NC1CC1 ZINC000054456723 179120320 /nfs/dbraw/zinc/12/03/20/179120320.db2.gz SVJAXNFSKYRQEL-UHFFFAOYSA-N 0 0 205.261 1.861 10 0 BDAERN C[C@@H](CO)Nc1cc(Br)ncn1 ZINC000164195174 346595306 /nfs/dbraw/zinc/59/53/06/346595306.db2.gz JIUZRIBNFZJSSJ-YFKPBYRVSA-N 0 0 232.081 1.032 10 0 BDAERN Cc1ccc(N[C@@H](C)C[S@@](C)=O)nc1 ZINC000164211008 346596233 /nfs/dbraw/zinc/59/62/33/346596233.db2.gz WPTCWSMURCDGQI-XPTSAGLGSA-N 0 0 212.318 1.569 10 0 BDAERN COC1CCC2(CC1)[NH2+][C@H](C(=O)[O-])CS2 ZINC000164294570 346599106 /nfs/dbraw/zinc/59/91/06/346599106.db2.gz HOHMPYRCGRXLBV-ZCUBBSJVSA-N 0 0 231.317 1.061 10 0 BDAERN C[C@]1(C(=O)[C@@H]2COCCO2)CCCS1 ZINC000164738505 346621719 /nfs/dbraw/zinc/62/17/19/346621719.db2.gz ALDQSZNCZAIUCP-WCBMZHEXSA-N 0 0 216.302 1.257 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@H]1CCCC[C@H]1O ZINC000051988729 179119426 /nfs/dbraw/zinc/11/94/26/179119426.db2.gz PTKOKFWXKIJJBR-NWDGAFQWSA-N 0 0 248.326 1.611 10 0 BDAERN Cc1nc(Cl)cc(=O)n1CC(C)C ZINC000164701782 346617979 /nfs/dbraw/zinc/61/79/79/346617979.db2.gz CSHZYIXOSDLBLG-UHFFFAOYSA-N 0 0 200.669 1.861 10 0 BDAERN CCCC(=O)N1CCCn2ncc(N)c21 ZINC000669380158 537985124 /nfs/dbraw/zinc/98/51/24/537985124.db2.gz RYJKUUDVKGLEBY-UHFFFAOYSA-N 0 0 208.265 1.002 10 0 BDAERN O[C@H]1CC[C@@H](CNc2ccnc(F)c2)C1 ZINC000227833678 346662904 /nfs/dbraw/zinc/66/29/04/346662904.db2.gz XVDCTAJOFFGQLK-SCZZXKLOSA-N 0 0 210.252 1.794 10 0 BDAERN C[C@@H](O)C[C@H](C)Nc1cc(Cl)ncn1 ZINC000165046593 346637034 /nfs/dbraw/zinc/63/70/34/346637034.db2.gz SLJGPOKNWOPVIB-NKWVEPMBSA-N 0 0 215.684 1.701 10 0 BDAERN CC(C)CCn1ccnc(Cl)c1=O ZINC000165078715 346638423 /nfs/dbraw/zinc/63/84/23/346638423.db2.gz GNSAJSUKKLYKCJ-UHFFFAOYSA-N 0 0 200.669 1.943 10 0 BDAERN CC(=O)CCC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000203587181 346641406 /nfs/dbraw/zinc/64/14/06/346641406.db2.gz XMTJDWVABCHEPC-RYUDHWBXSA-N 0 0 239.315 1.526 10 0 BDAERN O=C1Nc2ncccc2NC12CCSCC2 ZINC000584904615 346641413 /nfs/dbraw/zinc/64/14/13/346641413.db2.gz VRFRUNBDPJYBNE-UHFFFAOYSA-N 0 0 235.312 1.711 10 0 BDAERN O=C(Nc1nccnc1Cl)[C@H]1CCCS1 ZINC000230684823 346756069 /nfs/dbraw/zinc/75/60/69/346756069.db2.gz WPCWVKKALJRUQU-ZCFIWIBFSA-N 0 0 243.719 1.964 10 0 BDAERN Nc1ccc(C(=O)NCc2ccccc2)cc1O ZINC000149359039 346743891 /nfs/dbraw/zinc/74/38/91/346743891.db2.gz GSLBWGVZNTWXPE-UHFFFAOYSA-N 0 0 242.278 1.904 10 0 BDAERN FC(F)C(F)(F)CN1CN=NC1=S ZINC000230680231 346754263 /nfs/dbraw/zinc/75/42/63/346754263.db2.gz FFEBSLNUZFQQMX-UHFFFAOYSA-N 0 0 215.175 1.467 10 0 BDAERN O=C(Nc1nccnc1Cl)[C@H]1CCOC1 ZINC000230684629 346755910 /nfs/dbraw/zinc/75/59/10/346755910.db2.gz DGUNOYILYZHXHB-LURJTMIESA-N 0 0 227.651 1.105 10 0 BDAERN Cc1cccc(OC(=O)NC[C@H](C)O)c1 ZINC000000329877 179162458 /nfs/dbraw/zinc/16/24/58/179162458.db2.gz YXLGCFHLIWJKSF-VIFPVBQESA-N 0 0 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/nfs/dbraw/zinc/05/16/99/538051699.db2.gz CLPUNWMBLDOVNO-SECBINFHSA-N 0 0 223.203 1.425 10 0 BDAERN C[C@@H]1CC[N@H+](C[C@H](O)C(C)(C)C)[C@@H](C(=O)[O-])C1 ZINC000304239998 350147339 /nfs/dbraw/zinc/14/73/39/350147339.db2.gz NNZFGIYKXVJELP-MXWKQRLJSA-N 0 0 243.347 1.579 10 0 BDAERN Cc1nc2ccc(N[C@@H]3CCO[C@@H]3C)nn2n1 ZINC000286644486 180096632 /nfs/dbraw/zinc/09/66/32/180096632.db2.gz XLRKKYRQSAWFJO-VXNVDRBHSA-N 0 0 233.275 1.022 10 0 BDAERN CN(c1ccc2c(c1)CCCN2)S(C)(=O)=O ZINC000725255647 538053342 /nfs/dbraw/zinc/05/33/42/538053342.db2.gz HEDUOBYKGMJRSD-UHFFFAOYSA-N 0 0 240.328 1.441 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)NC[C@@H]1CCCS1 ZINC000132344851 191031224 /nfs/dbraw/zinc/03/12/24/191031224.db2.gz RAHYICQYIKSTDA-LPEHRKFASA-N 0 0 244.360 1.359 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc[nH]1 ZINC000082976539 180111467 /nfs/dbraw/zinc/11/14/67/180111467.db2.gz IAECGCXGBXYTGR-SECBINFHSA-N 0 0 245.286 1.180 10 0 BDAERN C[C@@H]1CN(c2ccnc(Cl)n2)[C@H](C)CO1 ZINC000051849539 350161436 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204.266 1.729 10 0 BDAERN Cc1nc(CNOCc2ccccc2)c[nH]1 ZINC000082974518 180155099 /nfs/dbraw/zinc/15/50/99/180155099.db2.gz SHWUUDVHPMLRNS-UHFFFAOYSA-N 0 0 217.272 1.940 10 0 BDAERN CC[C@@H]1C[C@@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257594 538067315 /nfs/dbraw/zinc/06/73/15/538067315.db2.gz SJCACUPOVIDINS-RKDXNWHRSA-N 0 0 246.318 1.307 10 0 BDAERN CCCCC(=O)NC(=S)NCC(C)C ZINC000040898030 168617575 /nfs/dbraw/zinc/61/75/75/168617575.db2.gz ISMBKZQSYPMLMA-UHFFFAOYSA-N 0 0 216.350 1.823 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCCC[C@@H]1C ZINC000038094785 180164119 /nfs/dbraw/zinc/16/41/19/180164119.db2.gz YOLKLPBVFGBNAH-VIFPVBQESA-N 0 0 233.315 1.987 10 0 BDAERN Cc1ncc(N)cc1C(=O)N(C)c1ccccn1 ZINC000038095013 180164172 /nfs/dbraw/zinc/16/41/72/180164172.db2.gz JHBMLKXOMNNKAK-UHFFFAOYSA-N 0 0 242.282 1.644 10 0 BDAERN Cc1ncc2ccc(Br)n2n1 ZINC000082372932 180177896 /nfs/dbraw/zinc/17/78/96/180177896.db2.gz SJSOBLMHURFABA-UHFFFAOYSA-N 0 0 212.050 1.800 10 0 BDAERN Cc1nccn1-c1cc2c(cc1N)OCC(=O)N2 ZINC000035453307 180229126 /nfs/dbraw/zinc/22/91/26/180229126.db2.gz QVFIUNUHMACVON-UHFFFAOYSA-N 0 0 244.254 1.094 10 0 BDAERN C[C@@H]1OCC[C@H]1NC(=O)N1CCC(C)(C)C1 ZINC000128798412 350224268 /nfs/dbraw/zinc/22/42/68/350224268.db2.gz WXQXXFTYSABQNR-VHSXEESVSA-N 0 0 226.320 1.605 10 0 BDAERN CCCN(C(=O)[C@@H]1CC[C@H](C)O1)C1CC1 ZINC000152434369 323315250 /nfs/dbraw/zinc/31/52/50/323315250.db2.gz AEMVRSUADIVZIH-ONGXEEELSA-N 0 0 211.305 1.955 10 0 BDAERN CC(C)OCCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000075982230 350248275 /nfs/dbraw/zinc/24/82/75/350248275.db2.gz XPBSAVFPOLSJFG-VHSXEESVSA-N 0 0 214.309 1.509 10 0 BDAERN CN(CC(F)(F)F)C1N=NC(=S)N1C ZINC000037665271 350286416 /nfs/dbraw/zinc/28/64/16/350286416.db2.gz BKUWMOPKQNDLAB-UHFFFAOYSA-N 0 0 226.227 1.102 10 0 BDAERN Cc1ccc(S(N)(=O)=O)cc1OC(F)F ZINC000725261111 538085926 /nfs/dbraw/zinc/08/59/26/538085926.db2.gz NIYBURHIBAMPAQ-UHFFFAOYSA-N 0 0 237.227 1.244 10 0 BDAERN Cc1nccn1CCOc1cccnc1N ZINC000049329264 180263149 /nfs/dbraw/zinc/26/31/49/180263149.db2.gz RDCZAKRLMQWQSY-UHFFFAOYSA-N 0 0 218.260 1.248 10 0 BDAERN Cc1nccn1C[C@H](O)c1ccc(N)cc1 ZINC000051324782 180268124 /nfs/dbraw/zinc/26/81/24/180268124.db2.gz XPBZUUCSYLSVFH-LBPRGKRZSA-N 0 0 217.272 1.507 10 0 BDAERN Cc1nccn1[C@H](C)C(=O)NCC(C)C ZINC000104294389 180271778 /nfs/dbraw/zinc/27/17/78/180271778.db2.gz PBLFOLXVRZPWSY-SECBINFHSA-N 0 0 209.293 1.525 10 0 BDAERN Brc1scnc1OC[C@H]1CO1 ZINC000223960941 350300278 /nfs/dbraw/zinc/30/02/78/350300278.db2.gz IVNXTKLTOSDIKZ-SCSAIBSYSA-N 0 0 236.090 1.683 10 0 BDAERN C[C@@H](CC(N)=S)n1cc(Br)cn1 ZINC000038054360 350300936 /nfs/dbraw/zinc/30/09/36/350300936.db2.gz LGZDXYXQXCIZGY-YFKPBYRVSA-N 0 0 248.149 1.883 10 0 BDAERN Clc1cnn(-c2cncc(Cl)n2)c1 ZINC000038053916 350301007 /nfs/dbraw/zinc/30/10/07/350301007.db2.gz GAUUSJXCDLPNKG-UHFFFAOYSA-N 0 0 215.043 1.969 10 0 BDAERN O[C@H]1CCCCC[C@@H]1NCC(F)(F)F ZINC000037883280 350289747 /nfs/dbraw/zinc/28/97/47/350289747.db2.gz SHFQIDITPULFIA-YUMQZZPRSA-N 0 0 211.227 1.832 10 0 BDAERN Cc1ncn(-c2cc3c(cc2N)CC(=O)N3)c1C ZINC000051925437 180285453 /nfs/dbraw/zinc/28/54/53/180285453.db2.gz YLDYQTATAWUIKS-UHFFFAOYSA-N 0 0 242.282 1.566 10 0 BDAERN CCCN1CCc2cc(C=O)ccc2C1=O ZINC000225205507 350354124 /nfs/dbraw/zinc/35/41/24/350354124.db2.gz XSZSVMQBHPFQQI-UHFFFAOYSA-N 0 0 217.268 1.907 10 0 BDAERN CCCCOC(=O)[C@H](C(=O)[O-])[C@H]1CCC[NH2+]C1 ZINC000222210153 350361116 /nfs/dbraw/zinc/36/11/16/350361116.db2.gz GAXNNERYNZQXNN-UWVGGRQHSA-N 0 0 243.303 1.030 10 0 BDAERN O=c1cc2[nH]cc(C(F)(F)F)cc-2[nH]1 ZINC000039075365 350330931 /nfs/dbraw/zinc/33/09/31/350330931.db2.gz DVEYYVCFYITQQF-UHFFFAOYSA-N 0 0 202.135 1.595 10 0 BDAERN Cc1nn(-c2cc(C(N)=O)ccc2N)c(C)c1C ZINC000103965208 180327551 /nfs/dbraw/zinc/32/75/51/180327551.db2.gz SRZSRYNCDMEDIK-UHFFFAOYSA-N 0 0 244.298 1.479 10 0 BDAERN Cc1nn(C)c(C)c1CC(=O)N[C@H]1C[C@H]1C ZINC000075519623 180336195 /nfs/dbraw/zinc/33/61/95/180336195.db2.gz FVOPZSXVFYDRRN-HQJQHLMTSA-N 0 0 221.304 1.104 10 0 BDAERN 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/nfs/dbraw/zinc/81/26/96/187812696.db2.gz STYCJVOVDPCLMR-NSHDSACASA-N 0 0 237.299 1.859 10 0 BDAERN CC(C)[C@H](C)Nc1ncnc2n[nH]cc21 ZINC000301094336 187815246 /nfs/dbraw/zinc/81/52/46/187815246.db2.gz UQROSSGPOUYOHU-ZETCQYMHSA-N 0 0 205.265 1.809 10 0 BDAERN C[C@@H](Nc1ccc(CC(N)=O)cc1)[C@H]1CCOC1 ZINC000165081520 187815586 /nfs/dbraw/zinc/81/55/86/187815586.db2.gz UWGNEGJEKUZRNU-PWSUYJOCSA-N 0 0 248.326 1.551 10 0 BDAERN COc1ccc([C@@]23CCC(=O)N2CCCO3)cc1 ZINC000169346382 187815725 /nfs/dbraw/zinc/81/57/25/187815725.db2.gz JHVJWYADQLBZNB-AWEZNQCLSA-N 0 0 247.294 1.891 10 0 BDAERN O=c1[nH]nc(Cl)cc1-c1ccsn1 ZINC000307618657 352676444 /nfs/dbraw/zinc/67/64/44/352676444.db2.gz ZLGSKIWLMHOGOD-UHFFFAOYSA-N 0 0 213.649 1.547 10 0 BDAERN Cc1nc(-c2nnc([C@H](C)N)o2)cs1 ZINC000083289910 187795250 /nfs/dbraw/zinc/79/52/50/187795250.db2.gz VXCGLNGTOAKVJW-BYPYZUCNSA-N 0 0 210.262 1.521 10 0 BDAERN C[C@]1(O)CCC[C@H]1Sc1ncns1 ZINC000307632643 352723618 /nfs/dbraw/zinc/72/36/18/352723618.db2.gz MKBNKMOHKXEACP-SVRRBLITSA-N 0 0 216.331 1.934 10 0 BDAERN O[C@H](c1ccc[nH]1)[C@H]1CSCCS1 ZINC000307643881 352737097 /nfs/dbraw/zinc/73/70/97/352737097.db2.gz QRKNXJQXUAKCER-RKDXNWHRSA-N 0 0 215.343 1.897 10 0 BDAERN O[C@@H](c1ccc[nH]1)[C@@H]1CSCCS1 ZINC000307643880 352737434 /nfs/dbraw/zinc/73/74/34/352737434.db2.gz QRKNXJQXUAKCER-IUCAKERBSA-N 0 0 215.343 1.897 10 0 BDAERN O=C([O-])c1cc2n(n1)CCCC[C@H]2[NH2+]C1CCC1 ZINC000725273357 538105124 /nfs/dbraw/zinc/10/51/24/538105124.db2.gz WRIPXILGMWWSFQ-SNVBAGLBSA-N 0 0 249.314 1.948 10 0 BDAERN CC(C)[C@@H]1OCC[C@@H]1CNC(=O)c1cnccn1 ZINC000267502501 187845087 /nfs/dbraw/zinc/84/50/87/187845087.db2.gz YAXVUNRYUINOCG-PWSUYJOCSA-N 0 0 249.314 1.268 10 0 BDAERN Cc1nccc(-c2nc(Br)no2)n1 ZINC000307631900 352720929 /nfs/dbraw/zinc/72/09/29/352720929.db2.gz ZRIMTBHSVRFQCK-UHFFFAOYSA-N 0 0 241.048 1.598 10 0 BDAERN C[C@H](Nc1cncc2nncn21)[C@@H]1CCCO1 ZINC000329484192 187875484 /nfs/dbraw/zinc/87/54/84/187875484.db2.gz WQDZRNJVMGYXBC-IUCAKERBSA-N 0 0 233.275 1.104 10 0 BDAERN Cn1cnnc1SCc1cc(N)ccc1O ZINC000037285680 180798060 /nfs/dbraw/zinc/79/80/60/180798060.db2.gz ITYXCGPDEWGPCL-UHFFFAOYSA-N 0 0 236.300 1.395 10 0 BDAERN C[C@@H]([C@@H]1[NH2+][C@@H](C(=O)[O-])CS1)C(C)(C)C ZINC000307685473 352841892 /nfs/dbraw/zinc/84/18/92/352841892.db2.gz YTJSKDQQCCMPDM-XLPZGREQSA-N 0 0 217.334 1.784 10 0 BDAERN O=C(CCCCO)N[C@H]1CCOc2ccccc21 ZINC000092173683 538106057 /nfs/dbraw/zinc/10/60/57/538106057.db2.gz HJSVNXKNWPFRHK-LBPRGKRZSA-N 0 0 249.310 1.789 10 0 BDAERN O=C1C[C@@]2(CCOC2)Oc2cc(F)ccc21 ZINC000160701658 323945595 /nfs/dbraw/zinc/94/55/95/323945595.db2.gz MITJZOSURTWMCI-GFCCVEGCSA-N 0 0 222.215 1.950 10 0 BDAERN Cc1noc(=O)n1C/C(Cl)=C/Cl ZINC000306480115 353018411 /nfs/dbraw/zinc/01/84/11/353018411.db2.gz FCERGZJILYOZCM-DJWKRKHSSA-N 0 0 209.032 1.464 10 0 BDAERN OCc1cncc(Cl)c1Br ZINC000306584026 353026967 /nfs/dbraw/zinc/02/69/67/353026967.db2.gz FXHQJLPGLXPIMP-UHFFFAOYSA-N 0 0 222.469 1.990 10 0 BDAERN OCc1noc(-c2coc(Br)c2)n1 ZINC000306673847 353033468 /nfs/dbraw/zinc/03/34/68/353033468.db2.gz OQEFFNFFRQREGR-UHFFFAOYSA-N 0 0 245.032 1.584 10 0 BDAERN CC1(C)C[C@]2(CC[C@@H](CO)O2)C(C)(C)O1 ZINC000389722961 323949270 /nfs/dbraw/zinc/94/92/70/323949270.db2.gz PYGPLUBLSDKQNO-JOYOIKCWSA-N 0 0 214.305 1.874 10 0 BDAERN CCOc1c(F)ccc(F)c1C(N)=O ZINC000306704025 353036222 /nfs/dbraw/zinc/03/62/22/353036222.db2.gz DBRZRFBHWNLUHD-UHFFFAOYSA-N 0 0 201.172 1.462 10 0 BDAERN Nc1cc(Br)cc(N)c1F ZINC000306822486 353041586 /nfs/dbraw/zinc/04/15/86/353041586.db2.gz QVYOFBYHHGHEHX-UHFFFAOYSA-N 0 0 205.030 1.753 10 0 BDAERN Clc1cc(N2CCC2)c(Cl)nn1 ZINC000306933822 353045930 /nfs/dbraw/zinc/04/59/30/353045930.db2.gz GHNQKQAACKVJNA-UHFFFAOYSA-N 0 0 204.060 1.994 10 0 BDAERN CC[C@@H](O)CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000398617474 353113879 /nfs/dbraw/zinc/11/38/79/353113879.db2.gz TXOYLSVTFUCKAS-WRWGMCAJSA-N 0 0 225.332 1.700 10 0 BDAERN OC[C@H]1C[C@H]1Nc1ncncc1Br ZINC000307503916 353079924 /nfs/dbraw/zinc/07/99/24/353079924.db2.gz OXEFPCHKVUNROD-IYSWYEEDSA-N 0 0 244.092 1.032 10 0 BDAERN CNc1cc(Cl)ccc1CS(C)(=O)=O ZINC000307654853 353090239 /nfs/dbraw/zinc/09/02/39/353090239.db2.gz WBYPOQDXZJYBJR-UHFFFAOYSA-N 0 0 233.720 1.926 10 0 BDAERN Nc1ccc(Sc2ncns2)nn1 ZINC000160027451 353092103 /nfs/dbraw/zinc/09/21/03/353092103.db2.gz DEYXEDFMPVWEIQ-UHFFFAOYSA-N 0 0 211.275 1.062 10 0 BDAERN O=[S@]1CC[C@H](Nc2csc(Cl)n2)C1 ZINC000307750205 353126018 /nfs/dbraw/zinc/12/60/18/353126018.db2.gz JCKMEKBZNBXSQS-QSGQRGAGSA-N 0 0 236.749 1.729 10 0 BDAERN CC(C)[C@@H]1NC(=S)N(C(C)C)C1=O ZINC000307750953 353128676 /nfs/dbraw/zinc/12/86/76/353128676.db2.gz LWIRXSORCLBPIU-ZETCQYMHSA-N 0 0 200.307 1.136 10 0 BDAERN CC(C)C1CC2(C1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000232574404 353136655 /nfs/dbraw/zinc/13/66/55/353136655.db2.gz XQMHLRAIZKVFFQ-CCNFQMFXSA-N 0 0 215.318 1.538 10 0 BDAERN CC(=O)[C@@]1(CC(F)(F)F)CCOC1=O ZINC000232584536 353138318 /nfs/dbraw/zinc/13/83/18/353138318.db2.gz LGVURJFKMRNACR-ZETCQYMHSA-N 0 0 210.151 1.461 10 0 BDAERN C[C@H]1C[C@H](NC(=S)NN)C[C@@H](C)C1 ZINC000252187612 363205494 /nfs/dbraw/zinc/20/54/94/363205494.db2.gz UNPNKZGOFOKSHC-JIGDXULJSA-N 0 0 201.339 1.149 10 0 BDAERN CC(=O)[C@]1(CC(F)(F)F)CCOC1=O ZINC000232620495 353146183 /nfs/dbraw/zinc/14/61/83/353146183.db2.gz LGVURJFKMRNACR-SSDOTTSWSA-N 0 0 210.151 1.461 10 0 BDAERN CN(C)N[C@H]1Cc2ccc(Cl)cc2C1 ZINC000134032727 353151129 /nfs/dbraw/zinc/15/11/29/353151129.db2.gz BQVOLGYWKKPHBT-NSHDSACASA-N 0 0 210.708 1.873 10 0 BDAERN COc1cnc(-c2ccc(F)cc2)[nH]c1=O ZINC000146765717 538108897 /nfs/dbraw/zinc/10/88/97/538108897.db2.gz UDFBUDFLMYYVSB-UHFFFAOYSA-N 0 0 220.203 1.585 10 0 BDAERN CC[C@](C)(O)CNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000188494946 353178966 /nfs/dbraw/zinc/17/89/66/353178966.db2.gz BQAQBLAHCGVWBU-FOGDFJRCSA-N 0 0 229.320 1.079 10 0 BDAERN Cn1nnnc1Sc1ccc(N)cc1Cl ZINC000019845514 180877159 /nfs/dbraw/zinc/87/71/59/180877159.db2.gz SQILJYFKMLQEAI-UHFFFAOYSA-N 0 0 241.707 1.597 10 0 BDAERN Cc1cc(F)cc([C@H](O)c2cn[nH]c2)c1 ZINC000309089157 538110319 /nfs/dbraw/zinc/11/03/19/538110319.db2.gz CRSVURLPNHYIFL-NSHDSACASA-N 0 0 206.220 1.939 10 0 BDAERN CCC(=O)N1CC[C@H](C(=O)N[C@@H](C)C(C)C)C1 ZINC000121070796 324003097 /nfs/dbraw/zinc/00/30/97/324003097.db2.gz DDWBOPDOWYMANY-QWRGUYRKSA-N 0 0 240.347 1.406 10 0 BDAERN FC(F)(F)c1ccc(-n2cnnn2)nc1 ZINC000095934494 180892504 /nfs/dbraw/zinc/89/25/04/180892504.db2.gz KHBPLNFXCIKERK-UHFFFAOYSA-N 0 0 215.138 1.076 10 0 BDAERN CC[C@@H](NC(=O)c1cnn(C)c1N)C(C)C ZINC000134411380 538112192 /nfs/dbraw/zinc/11/21/92/538112192.db2.gz COIHODLIAVEYRC-SECBINFHSA-N 0 0 224.308 1.167 10 0 BDAERN C[C@@H](CC1CCC1)NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000638997098 353243151 /nfs/dbraw/zinc/24/31/51/353243151.db2.gz QADBJFJRBLOUOM-WPRPVWTQSA-N 0 0 246.301 1.679 10 0 BDAERN C[C@@]1(NC2N=NC(=S)S2)CCOC1 ZINC000229479624 353270395 /nfs/dbraw/zinc/27/03/95/353270395.db2.gz OECULWYVQMNFRW-SSDOTTSWSA-N 0 0 217.319 1.418 10 0 BDAERN Cc1cc(N2CCN(C)CC2)c(C)cc1C=O ZINC000002458338 538115992 /nfs/dbraw/zinc/11/59/92/538115992.db2.gz JVFFTLJEJUHSRR-UHFFFAOYSA-N 0 0 232.327 1.868 10 0 BDAERN Cc1cnc([C@@H](C)Nc2ncccn2)o1 ZINC000226547405 363218586 /nfs/dbraw/zinc/21/85/86/363218586.db2.gz WFUSXYBVSYLXTH-MRVPVSSYSA-N 0 0 204.233 1.946 10 0 BDAERN S=C1N=NC(NCc2cncs2)S1 ZINC000131646194 353372086 /nfs/dbraw/zinc/37/20/86/353372086.db2.gz SYKUKHALGYOLAD-UHFFFAOYSA-N 0 0 230.343 1.895 10 0 BDAERN CNC(=O)Nc1cc(Cl)c(N)cc1C ZINC000132401354 353380403 /nfs/dbraw/zinc/38/04/03/353380403.db2.gz BLVAFRICYIPJTE-UHFFFAOYSA-N 0 0 213.668 1.982 10 0 BDAERN CN(CC1CCCC1)CC(F)(F)CN ZINC000308574472 538116894 /nfs/dbraw/zinc/11/68/94/538116894.db2.gz LYGXVLVVWNRLSQ-UHFFFAOYSA-N 0 0 206.280 1.702 10 0 BDAERN C[C@@H]1CN(c2ccnc(F)c2)C[C@H](C)O1 ZINC000133294662 353403644 /nfs/dbraw/zinc/40/36/44/353403644.db2.gz FHZYBDZTNOFPRJ-DTORHVGOSA-N 0 0 210.252 1.834 10 0 BDAERN Cn1nncc1NCCc1cccs1 ZINC000300960978 363230575 /nfs/dbraw/zinc/23/05/75/363230575.db2.gz PLGLAGZPEGRTBG-UHFFFAOYSA-N 0 0 208.290 1.531 10 0 BDAERN C[C@H]1CCC[C@@H]1C(=O)NC1(CO)CCCC1 ZINC000230175783 353478345 /nfs/dbraw/zinc/47/83/45/353478345.db2.gz VHXCVXLJJXXWFS-QWRGUYRKSA-N 0 0 225.332 1.844 10 0 BDAERN COc1cc(CON)cc(OC)c1OC ZINC000003640318 353511949 /nfs/dbraw/zinc/51/19/49/353511949.db2.gz XWKUZVURFYMSBF-UHFFFAOYSA-N 0 0 213.233 1.103 10 0 BDAERN OCc1ccccc1NCc1cncnc1 ZINC000054767793 188441398 /nfs/dbraw/zinc/44/13/98/188441398.db2.gz SCGMVMKCBATANS-UHFFFAOYSA-N 0 0 215.256 1.581 10 0 BDAERN [NH3+][C@@H](CSc1ccc(F)cc1)C(=O)[O-] ZINC000001584090 188453898 /nfs/dbraw/zinc/45/38/98/188453898.db2.gz FYPZDFGIJISTBF-QMMMGPOBSA-N 0 0 215.249 1.330 10 0 BDAERN Nc1ccc(SCC(=O)N2CCCC2)cn1 ZINC000037192631 188468759 /nfs/dbraw/zinc/46/87/59/188468759.db2.gz HBDHLAZDRXMRGF-UHFFFAOYSA-N 0 0 237.328 1.378 10 0 BDAERN Nc1ccc(SC[C@H]2CCCO2)nc1 ZINC000037191818 188468766 /nfs/dbraw/zinc/46/87/66/188468766.db2.gz SXHCQKVJBPMHQA-SECBINFHSA-N 0 0 210.302 1.935 10 0 BDAERN Cc1ccc(N)c(C(=O)N(C)C[C@H](C)O)c1 ZINC000053005935 188483672 /nfs/dbraw/zinc/48/36/72/188483672.db2.gz MJOPGXHUKDJPFB-VIFPVBQESA-N 0 0 222.288 1.030 10 0 BDAERN COc1ccc([C@H](O)[C@H]2COCCO2)cc1C ZINC000055303522 188484117 /nfs/dbraw/zinc/48/41/17/188484117.db2.gz TYLQBNVFYOQZJA-OLZOCXBDSA-N 0 0 238.283 1.452 10 0 BDAERN CC(C)[C@@]1(C)CC(=O)N(c2ccc(N)cn2)C1=O ZINC000061628762 188485799 /nfs/dbraw/zinc/48/57/99/188485799.db2.gz RLMGKLOIWAHECZ-CYBMUJFWSA-N 0 0 247.298 1.589 10 0 BDAERN CC(C)C[C@H](NC1=[NH+]CCCC1)C(=O)[O-] ZINC000072417351 188490136 /nfs/dbraw/zinc/49/01/36/188490136.db2.gz SRSGPMGZXNDGEV-VIFPVBQESA-N 0 0 212.293 1.658 10 0 BDAERN Fc1cccc(N[C@@H]2CCc3ncnn3C2)n1 ZINC000108948076 181002242 /nfs/dbraw/zinc/00/22/42/181002242.db2.gz MNKQEZHVZOGQMS-MRVPVSSYSA-N 0 0 233.250 1.239 10 0 BDAERN CC1(C)CCC[NH2+][C@@H]1C[N-]C(=O)C(F)(F)F ZINC000232853691 353770760 /nfs/dbraw/zinc/77/07/60/353770760.db2.gz DGSJOPVBDZKHNC-SSDOTTSWSA-N 0 0 238.253 1.443 10 0 BDAERN 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CCc1nc([C@@]2([NH3+])CCC[C@@H](C)C2)no1 ZINC000036762724 172004772 /nfs/dbraw/zinc/00/47/72/172004772.db2.gz RHUHOPIWZJJLSX-LDYMZIIASA-N 0 0 209.293 1.996 10 0 BDAERN CCc1nc([C@H](N)c2cccc(F)c2)no1 ZINC000036762787 172007027 /nfs/dbraw/zinc/00/70/27/172007027.db2.gz FLXQEYGLMIGITD-SNVBAGLBSA-N 0 0 221.235 1.819 10 0 BDAERN CCc1nc([C@H](N)c2ccc(F)c(F)c2)no1 ZINC000036762751 172007646 /nfs/dbraw/zinc/00/76/46/172007646.db2.gz XLTXEVZTUWASHZ-SNVBAGLBSA-N 0 0 239.225 1.958 10 0 BDAERN CCc1nc2ccccc2n1C[C@@H]([NH2+]C)C(=O)[O-] ZINC000062808044 172013213 /nfs/dbraw/zinc/01/32/13/172013213.db2.gz CCQZNBNJLDYVBH-SNVBAGLBSA-N 0 0 247.298 1.271 10 0 BDAERN CCc1nc2n(n1)C[C@H](Nc1ncccn1)CC2 ZINC000108948541 172015192 /nfs/dbraw/zinc/01/51/92/172015192.db2.gz HGHVLFRNBGPEEL-SECBINFHSA-N 0 0 244.302 1.057 10 0 BDAERN CCc1nn(C)c(N)c1-c1ccc2c(c1)OCO2 ZINC000036938320 172039179 /nfs/dbraw/zinc/03/91/79/172039179.db2.gz ARFCKSHPZNOBTM-UHFFFAOYSA-N 0 0 245.282 1.960 10 0 BDAERN CCc1noc([C@H](C)N[C@@H]2CCO[C@@H]2C)n1 ZINC000348149107 172092269 /nfs/dbraw/zinc/09/22/69/172092269.db2.gz IXQSWIFKGKAILG-DJLDLDEBSA-N 0 0 225.292 1.460 10 0 BDAERN CCc1nsc(N[C@H]2CC[C@@H](O)C2)n1 ZINC000307241184 172107608 /nfs/dbraw/zinc/10/76/08/172107608.db2.gz IQGXQTTWVJSWTP-NKWVEPMBSA-N 0 0 213.306 1.426 10 0 BDAERN CCn1c2ccncc2nc1-c1nccnc1N ZINC000028458227 172130736 /nfs/dbraw/zinc/13/07/36/172130736.db2.gz SGZHPJLXUXPUIK-UHFFFAOYSA-N 0 0 240.270 1.490 10 0 BDAERN CCn1c(C)ncc1-c1ccnc(N)n1 ZINC000039100894 172131415 /nfs/dbraw/zinc/13/14/15/172131415.db2.gz SBIUSNLOEPXBRG-UHFFFAOYSA-N 0 0 203.249 1.251 10 0 BDAERN CCn1c(C(=O)N(C)C)cc2occc21 ZINC000064551914 172133762 /nfs/dbraw/zinc/13/37/62/172133762.db2.gz GOFHKGGMSIZEGD-UHFFFAOYSA-N 0 0 206.245 1.956 10 0 BDAERN CCn1c(C)nnc1COc1ccccc1CO ZINC000272232714 172140403 /nfs/dbraw/zinc/14/04/03/172140403.db2.gz JYULYSZQRLAZEB-UHFFFAOYSA-N 0 0 247.298 1.678 10 0 BDAERN CCn1c(C)nnc1COc1ccc(CO)cc1 ZINC000194648250 172141261 /nfs/dbraw/zinc/14/12/61/172141261.db2.gz LBGQQWFKRAIRQD-UHFFFAOYSA-N 0 0 247.298 1.678 10 0 BDAERN CCn1c(Br)c(C)nc1C=O ZINC000039101995 172143829 /nfs/dbraw/zinc/14/38/29/172143829.db2.gz NKLWEEKIGWJGCA-UHFFFAOYSA-N 0 0 217.066 1.786 10 0 BDAERN CCn1c(COC)c(N)c(=O)n1C(C)(C)C ZINC000051698848 172144867 /nfs/dbraw/zinc/14/48/67/172144867.db2.gz ZASCYPKQWLWZNG-UHFFFAOYSA-N 0 0 227.308 1.153 10 0 BDAERN CCn1c(CN[C@@H](C)C(N)=O)nc2ccccc21 ZINC000037977789 172144934 /nfs/dbraw/zinc/14/49/34/172144934.db2.gz LWLXETWYNCWEPK-VIFPVBQESA-N 0 0 246.314 1.020 10 0 BDAERN CCn1cc(CC(N)=O)c2cccnc21 ZINC000039100869 172158495 /nfs/dbraw/zinc/15/84/95/172158495.db2.gz OGKIEXFWLDSAPV-UHFFFAOYSA-N 0 0 203.245 1.084 10 0 BDAERN CCn1cc(N)cc1C(=O)N1CC[C@@H](C)C1 ZINC000040716663 172178228 /nfs/dbraw/zinc/17/82/28/172178228.db2.gz KZBFSXCDYOTDKO-SECBINFHSA-N 0 0 221.304 1.572 10 0 BDAERN CCn1cc(NC(=O)c2cc(NC)ccn2)cn1 ZINC000050753281 172183868 /nfs/dbraw/zinc/18/38/68/172183868.db2.gz 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BDAERN CCn1ccnc1[C@@H](C)S(=O)(=O)NC1CC1 ZINC000095091270 172229956 /nfs/dbraw/zinc/22/99/56/172229956.db2.gz GUEKYXHJHBOCGM-MRVPVSSYSA-N 0 0 243.332 1.046 10 0 BDAERN CCn1ccnc1[C@H](N)c1ccc(C)o1 ZINC000041048470 172230177 /nfs/dbraw/zinc/23/01/77/172230177.db2.gz ILJWKOOQHMAKIJ-SNVBAGLBSA-N 0 0 205.261 1.853 10 0 BDAERN CCn1cnnc1-c1ccc(F)c(N)c1 ZINC000054497772 172233624 /nfs/dbraw/zinc/23/36/24/172233624.db2.gz FKWDICHFXBZIDW-UHFFFAOYSA-N 0 0 206.224 1.686 10 0 BDAERN CCn1nccc1NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000336608845 172275334 /nfs/dbraw/zinc/27/53/34/172275334.db2.gz ZXWOXDNSWIDLCI-BDAKNGLRSA-N 0 0 223.276 1.409 10 0 BDAERN CN(C(=O)C1CCCC1)c1ccncc1N ZINC000042140325 172299811 /nfs/dbraw/zinc/29/98/11/172299811.db2.gz RXJJHHQFZSTEBM-UHFFFAOYSA-N 0 0 219.288 1.817 10 0 BDAERN CN(C(=O)[C@@H]1CSCN1)c1cccc(F)c1 ZINC000050008894 172330178 /nfs/dbraw/zinc/33/01/78/172330178.db2.gz BOEHFLKNSNYNPI-JTQLQIEISA-N 0 0 240.303 1.451 10 0 BDAERN CN(C(=O)c1ccc(=O)oc1)c1ccccc1 ZINC000003190942 172339469 /nfs/dbraw/zinc/33/94/69/172339469.db2.gz HVSJPXIHTRXQRU-UHFFFAOYSA-N 0 0 229.235 1.916 10 0 BDAERN CN(C(=O)c1cnn2ccncc12)C1CCC1 ZINC000329328352 172347799 /nfs/dbraw/zinc/34/77/99/172347799.db2.gz KLQLYGNBPHEMGG-UHFFFAOYSA-N 0 0 230.271 1.354 10 0 BDAERN CN(C)C(=O)[C@H]1CCCN1Cc1cncs1 ZINC000122608760 172385865 /nfs/dbraw/zinc/38/58/65/172385865.db2.gz IMBRXXKBCPRIAD-SNVBAGLBSA-N 0 0 239.344 1.196 10 0 BDAERN CN(C)C(=O)c1cc(OC2CC2)ccc1N ZINC000095726447 172388536 /nfs/dbraw/zinc/38/85/36/172388536.db2.gz GSQSEOGEVZSQSK-UHFFFAOYSA-N 0 0 220.272 1.512 10 0 BDAERN CN(C)C(=O)c1ccc(OC2CC2)c(Cl)n1 ZINC000095727079 172390940 /nfs/dbraw/zinc/39/09/40/172390940.db2.gz IQQATKDSOLNCCS-UHFFFAOYSA-N 0 0 240.690 1.978 10 0 BDAERN CN(C)C(=O)c1ccccc1NCc1c[nH]cn1 ZINC000054764859 172391891 /nfs/dbraw/zinc/39/18/91/172391891.db2.gz SJZPFEQDDJSFDB-UHFFFAOYSA-N 0 0 244.298 1.724 10 0 BDAERN C[NH+](C)[C@H](CC(=O)[O-])Cc1ccccc1 ZINC000070822409 172533972 /nfs/dbraw/zinc/53/39/72/172533972.db2.gz 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173090538 /nfs/dbraw/zinc/09/05/38/173090538.db2.gz TVBQYNCGDLQNCB-UHFFFAOYSA-N 0 0 205.261 1.136 10 0 BDAERN CN1CCN(NCc2ccccc2Cl)CC1 ZINC000075423888 173093433 /nfs/dbraw/zinc/09/34/33/173093433.db2.gz GQHJZYSKHAOXJH-UHFFFAOYSA-N 0 0 239.750 1.592 10 0 BDAERN CN1Cc2c(Cl)ccc(N)c2CS1(=O)=O ZINC000075252294 173199495 /nfs/dbraw/zinc/19/94/95/173199495.db2.gz LYYPVRKCHJNHRW-UHFFFAOYSA-N 0 0 246.719 1.197 10 0 BDAERN CN1N=C2c3ccc(N)cc3C[C@@H]2CC1=O ZINC000026289046 173203504 /nfs/dbraw/zinc/20/35/04/173203504.db2.gz HHCCROGLAIJKRL-MRVPVSSYSA-N 0 0 215.256 1.007 10 0 BDAERN CNC(=O)CCn1cc(-c2ccc(N)cc2)cn1 ZINC000071415067 173264752 /nfs/dbraw/zinc/26/47/52/173264752.db2.gz ZLCCXHVTGIRPME-UHFFFAOYSA-N 0 0 244.298 1.268 10 0 BDAERN CNC(=O)CN1CC=C(c2ccccc2F)CC1 ZINC000127603936 173272976 /nfs/dbraw/zinc/27/29/76/173272976.db2.gz HEAALFCNZFZLJU-UHFFFAOYSA-N 0 0 248.301 1.661 10 0 BDAERN CNC(=O)CSc1c(N)cccc1Cl ZINC000037204381 173279868 /nfs/dbraw/zinc/27/98/68/173279868.db2.gz 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177013719 /nfs/dbraw/zinc/01/37/19/177013719.db2.gz YGQURLUNRDTQRY-CBAPKCEASA-N 0 0 225.292 1.498 10 0 BDAERN C[C@H](Oc1ccc(Cl)cc1N)C(=O)N(C)C ZINC000020389919 177022463 /nfs/dbraw/zinc/02/24/63/177022463.db2.gz TXVGSQCDVQTXDC-ZETCQYMHSA-N 0 0 242.706 1.778 10 0 BDAERN C[C@H](Oc1ccc2ccccc2c1C=O)C(N)=O ZINC000005653685 177022902 /nfs/dbraw/zinc/02/29/02/177022902.db2.gz NWRFZXRSKPNOSV-VIFPVBQESA-N 0 0 243.262 1.905 10 0 BDAERN C[C@H](Sc1nnnn1C)c1ccc(N)cc1 ZINC000040909248 177030467 /nfs/dbraw/zinc/03/04/67/177030467.db2.gz JXEPWOPLIZNUSJ-ZETCQYMHSA-N 0 0 235.316 1.646 10 0 BDAERN C[C@H](c1c[nH]c2ccccc21)[C@H]([NH3+])C(=O)[O-] ZINC000001601575 177031791 /nfs/dbraw/zinc/03/17/91/177031791.db2.gz CZSQAYAIWDEOSA-HQJQHLMTSA-N 0 0 218.256 1.683 10 0 BDAERN C[C@H](c1ccc(N)cc1)N1CCCC1=O ZINC000037177282 177034569 /nfs/dbraw/zinc/03/45/69/177034569.db2.gz ABNNBNPXWQHVCH-SECBINFHSA-N 0 0 204.273 1.952 10 0 BDAERN C[C@H](c1ccc2c(c1)OCCO2)n1nccc1N ZINC000019255767 177035442 /nfs/dbraw/zinc/03/54/42/177035442.db2.gz KIJGSIDSMOSBKO-SECBINFHSA-N 0 0 245.282 1.846 10 0 BDAERN C[C@H](c1ccc(N)cc1)N1CCS(=O)CC1 ZINC000049691323 177035564 /nfs/dbraw/zinc/03/55/64/177035564.db2.gz SOKYJNKKQHIEFB-SNVBAGLBSA-N 0 0 238.356 1.394 10 0 BDAERN C[C@H](c1cccc(N)c1)N(C)C(=O)c1cc[nH]n1 ZINC000059974255 177036467 /nfs/dbraw/zinc/03/64/67/177036467.db2.gz AWNWUZOSFYICEK-SECBINFHSA-N 0 0 244.298 1.825 10 0 BDAERN C[C@H](c1ccccc1)[N@@H+]1CCC(=O)C[C@@H]1C(=O)[O-] ZINC000068592091 177038522 /nfs/dbraw/zinc/03/85/22/177038522.db2.gz RGVYDAWOMVADLH-ZWNOBZJWSA-N 0 0 247.294 1.866 10 0 BDAERN C[C@H](c1ccccc1N)N1CCCNC1=O ZINC000043323222 177042300 /nfs/dbraw/zinc/04/23/00/177042300.db2.gz LXLJJLGMEDBJBK-SECBINFHSA-N 0 0 219.288 1.745 10 0 BDAERN C[C@H]1CC(=O)N(Cc2cccc(CO)c2)C1=O ZINC000071354836 177061979 /nfs/dbraw/zinc/06/19/79/177061979.db2.gz OEFMFKRNORYHOD-VIFPVBQESA-N 0 0 233.267 1.074 10 0 BDAERN C[C@H]1CC(=O)N(c2cc(Cl)ccc2N)C1=O ZINC000103378390 177062164 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229.320 1.644 10 0 BDAERN CC[C@@](C)(O)C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395811591 972832786 /nfs/dbraw/zinc/83/27/86/972832786.db2.gz LCJBDNQKWHPRBA-LLVKDONJSA-N 0 0 217.309 1.238 10 0 BDAERN CC(C)[C@@H](O)C[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395819313 972834066 /nfs/dbraw/zinc/83/40/66/972834066.db2.gz QKWSLEOCZPWXKY-VIFPVBQESA-N 0 0 217.309 1.094 10 0 BDAERN CC(C)(CC[N@@H+]1CCCCC[C@H]1CO)C(=O)[O-] ZINC000396008429 972845125 /nfs/dbraw/zinc/84/51/25/972845125.db2.gz DGWGYZLCKBNHAV-NSHDSACASA-N 0 0 243.347 1.724 10 0 BDAERN C[C@H]1C[N@H+](CCC2(O)CCC2)CC[C@H]1C(=O)[O-] ZINC000396986083 972957363 /nfs/dbraw/zinc/95/73/63/972957363.db2.gz YUBCUXKXPZEBOY-WDEREUQCSA-N 0 0 241.331 1.334 10 0 BDAERN C[C@@H]1CC[C@H](C[NH2+]Cc2ccoc2C(=O)[O-])O1 ZINC000398045691 973059942 /nfs/dbraw/zinc/05/99/42/973059942.db2.gz BAWYHNHINJRQOF-PSASIEDQSA-N 0 0 239.271 1.635 10 0 BDAERN C/C(=C\C[N@H+]1C[C@H](C)[C@H](C)[C@@H]1C)C(=O)[O-] ZINC000399580108 973227891 /nfs/dbraw/zinc/22/78/91/973227891.db2.gz RHURCZMTGTWUBZ-IPTMLQSCSA-N 0 0 211.305 1.994 10 0 BDAERN CC[C@](C)([NH2+]CCc1cscn1)C(=O)[O-] ZINC000685975202 976096757 /nfs/dbraw/zinc/09/67/57/976096757.db2.gz TUBJRFCVBJOHMY-JTQLQIEISA-N 0 0 228.317 1.529 10 0 BDAERN C[C@@H]1C[C@H](C[NH2+]CCC(C)(C)C(=O)[O-])[C@@H](C)O1 ZINC000686346050 976104975 /nfs/dbraw/zinc/10/49/75/976104975.db2.gz MSNQAVNFWVFSAH-GMTAPVOTSA-N 0 0 243.347 1.890 10 0 BDAERN CC[C@]1(C)COCC[N@@H+]1CC1(CC(=O)[O-])CC1 ZINC000687853131 976157574 /nfs/dbraw/zinc/15/75/74/976157574.db2.gz WAHHMLPKJCRYDO-GFCCVEGCSA-N 0 0 241.331 1.742 10 0 BDAERN CCCC[C@H](C(=O)[O-])[N@@H+]1CCC[C@@](C)(CO)C1 ZINC000688120287 976169262 /nfs/dbraw/zinc/16/92/62/976169262.db2.gz XVMLMQVJSONKGZ-DGCLKSJQSA-N 0 0 243.347 1.724 10 0 BDAERN CC[C@@H]([NH2+]Cc1csc(C(=O)[O-])c1)[C@@H](C)O ZINC000689087660 976214734 /nfs/dbraw/zinc/21/47/34/976214734.db2.gz HWJXDCPVPGQHEA-VXNVDRBHSA-N 0 0 243.328 1.695 10 0 BDAERN O=C([O-])c1cc(C[NH2+]C2(CO)CCC2)cs1 ZINC000689163951 976235364 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C[C@@H](O)C[N@H+](Cc1ccccc1C(=O)[O-])C1CC1 ZINC000691484939 976358095 /nfs/dbraw/zinc/35/80/95/976358095.db2.gz ZXNOLHBLRTYLRT-SNVBAGLBSA-N 0 0 249.310 1.730 10 0 BDAERN CCCC[C@@H]([NH2+]CC1(COC)CC1)C(=O)[O-] ZINC000691814935 976384023 /nfs/dbraw/zinc/38/40/23/976384023.db2.gz OEXNMYRVFGEJMF-SNVBAGLBSA-N 0 0 229.320 1.646 10 0 BDAERN COC[C@@]1(C(=O)[O-])CCCC[N@@H+]1CCC(C)C ZINC000692395696 976444557 /nfs/dbraw/zinc/44/45/57/976444557.db2.gz ZDBQDGYTGCFLJX-CYBMUJFWSA-N 0 0 243.347 1.988 10 0 BDAERN Cc1cnc(C[N@@H+]2CCCCC[C@H]2C(=O)[O-])cn1 ZINC000693810510 976656937 /nfs/dbraw/zinc/65/69/37/976656937.db2.gz ZSQOWOYUQQUPOM-LBPRGKRZSA-N 0 0 249.314 1.614 10 0 BDAERN CC[N@H+](CC(C)(C)O)[C@H](CC(C)C)C(=O)[O-] ZINC000695145512 976783302 /nfs/dbraw/zinc/78/33/02/976783302.db2.gz HJNHKRTYWYRXOT-SNVBAGLBSA-N 0 0 231.336 1.579 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000695340039 976793454 /nfs/dbraw/zinc/79/34/54/976793454.db2.gz GTEBADOMUVYTFP-NWDGAFQWSA-N 0 0 241.331 1.597 10 0 BDAERN COC[C@H]1CCC[N@@H+]1Cc1ccccc1C(=O)[O-] ZINC000696526894 976818496 /nfs/dbraw/zinc/81/84/96/976818496.db2.gz RGRJWHKDBWPGNP-GFCCVEGCSA-N 0 0 249.310 1.996 10 0 BDAERN C/C(=C/C(=O)[O-])C[N@H+]1CCCC[C@@H]1[C@@H](C)CO ZINC000696805119 976825819 /nfs/dbraw/zinc/82/58/19/976825819.db2.gz KHGHGYHPCPNSLP-DXGKCEBASA-N 0 0 241.331 1.500 10 0 BDAERN CC[C@H]([NH2+]C[C@H](C)CC(F)F)C(=O)[O-] ZINC000697375381 976841787 /nfs/dbraw/zinc/84/17/87/976841787.db2.gz GLTNYDLNKUUADU-RQJHMYQMSA-N 0 0 209.236 1.731 10 0 BDAERN C/C(=C\C[NH2+]C1(C2CCC2)CC1)C(=O)[O-] ZINC000697400614 976842233 /nfs/dbraw/zinc/84/22/33/976842233.db2.gz UOEBJXOZPSYDSJ-WEVVVXLNSA-N 0 0 209.289 1.940 10 0 BDAERN Cc1nccnc1C[N@@H+](C)C(C)(C)CC(=O)[O-] ZINC000699532122 976920431 /nfs/dbraw/zinc/92/04/31/976920431.db2.gz RFBGPSANKIYLEA-UHFFFAOYSA-N 0 0 237.303 1.470 10 0 BDAERN COc1cncc(C[NH2+][C@H](C(=O)[O-])C(C)C)c1 ZINC000700098329 976934819 /nfs/dbraw/zinc/93/48/19/976934819.db2.gz JMCZSCJYHWLZAL-NSHDSACASA-N 0 0 238.287 1.289 10 0 BDAERN Cc1ncc(C[N@H+]2CC[C@@H](C(=O)[O-])C[C@H]2C)o1 ZINC000700846274 976983747 /nfs/dbraw/zinc/98/37/47/976983747.db2.gz WGOYQWUTLLMGBE-PSASIEDQSA-N 0 0 238.287 1.668 10 0 BDAERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1[NH2+]CCCCC(=O)[O-] ZINC000701015978 976993171 /nfs/dbraw/zinc/99/31/71/976993171.db2.gz GFLCOMPZNRUKJZ-GUDRVLHUSA-N 0 0 229.320 1.643 10 0 BDAERN O=C([O-])[C@]12CCC[C@H]1C[N@H+](CCn1ccnc1)C2 ZINC000701491625 977020200 /nfs/dbraw/zinc/02/02/00/977020200.db2.gz CLOVGCYZUBJXDW-AAEUAGOBSA-N 0 0 249.314 1.070 10 0 BDAERN C/C(=C\C(=O)[O-])C[N@@H+]1CC(C)(C)CC[C@H]1CO ZINC000701655180 977032232 /nfs/dbraw/zinc/03/22/32/977032232.db2.gz RVKMECVKQICLNB-RUYJGKKWSA-N 0 0 241.331 1.500 10 0 BDAERN CN1CC[C@@H]([NH2+]Cc2csc(C(=O)[O-])c2)C1 ZINC000701835353 977048516 /nfs/dbraw/zinc/04/85/16/977048516.db2.gz MGUYBIYWLAOEAV-SECBINFHSA-N 0 0 240.328 1.240 10 0 BDAERN C[C@@H](CF)[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000702640814 977099013 /nfs/dbraw/zinc/09/90/13/977099013.db2.gz GVKXUPNCVZFPOF-WCBMZHEXSA-N 0 0 211.236 1.760 10 0 BDAERN CO[C@@H]1C[N@H+](CC2CCCC2)[C@@](C)(C(=O)[O-])C1 ZINC000702754829 977123605 /nfs/dbraw/zinc/12/36/05/977123605.db2.gz ULDGQNBMZOIPNG-WCQYABFASA-N 0 0 241.331 1.741 10 0 BDAERN CC(C)[C@@H]([NH2+]Cc1ncccc1Cl)C(=O)[O-] ZINC000703895327 977209398 /nfs/dbraw/zinc/20/93/98/977209398.db2.gz OFQFYDFSOFGGRY-SNVBAGLBSA-N 0 0 242.706 1.934 10 0 BDAERN Cc1ncccc1C[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000705555027 977282353 /nfs/dbraw/zinc/28/23/53/977282353.db2.gz MQTIAKSDCUDZFR-LLVKDONJSA-N 0 0 236.315 1.979 10 0 BDAERN C[C@](O)(C[N@@H+]1C[C@@H]2CCCC[C@@]21C)C(=O)[O-] ZINC000706044187 977306331 /nfs/dbraw/zinc/30/63/31/977306331.db2.gz JXMWGBGTTJRCKQ-DLOVCJGASA-N 0 0 227.304 1.087 10 0 BDAERN Cn1nc(C[N@H+](C)C(C)(C)C(=O)[O-])cc1Cl ZINC000706138803 977308735 /nfs/dbraw/zinc/30/87/35/977308735.db2.gz CSYFBSTYDASTKI-UHFFFAOYSA-N 0 0 245.710 1.369 10 0 BDAERN CCC(O)(CC)C[N@H+](C)C/C(C)=C\C(=O)[O-] ZINC000706400577 977315009 /nfs/dbraw/zinc/31/50/09/977315009.db2.gz KYJAICAXYUDERE-YFHOEESVSA-N 0 0 229.320 1.500 10 0 BDAERN CSC1CC([NH2+][C@@H](CC(C)C)C(=O)[O-])C1 ZINC000706857996 977364912 /nfs/dbraw/zinc/36/49/12/977364912.db2.gz SIWIWSRCBIDORI-RTBKNWGFSA-N 0 0 231.361 1.969 10 0 BDAERN C[C@H]1C[N@H+](Cc2cccc(C(=O)[O-])n2)[C@H]1C ZINC000706912040 977367673 /nfs/dbraw/zinc/36/76/73/977367673.db2.gz CXEOCZBVLJOWKI-IUCAKERBSA-N 0 0 220.272 1.620 10 0 BDAERN O=C([O-])c1coc(C[N@@H+]2CC[C@@H]3C[C@@H]32)c1 ZINC000706916817 977368799 /nfs/dbraw/zinc/36/87/99/977368799.db2.gz KERGADXOFOFINM-XCBNKYQSSA-N 0 0 207.229 1.572 10 0 BDAERN O=C([O-])c1cc(C[N@@H+]2CCC23CCCC3)on1 ZINC000707354495 977387442 /nfs/dbraw/zinc/38/74/42/977387442.db2.gz ZBSMHGLNHQSBAF-UHFFFAOYSA-N 0 0 236.271 1.891 10 0 BDAERN CC[C@](C)([NH2+]C[C@@H]1CC(C)(C)CO1)C(=O)[O-] ZINC000708406981 977426880 /nfs/dbraw/zinc/42/68/80/977426880.db2.gz GQLNUXDRYGUGDG-CABZTGNLSA-N 0 0 229.320 1.644 10 0 BDAERN O=C([O-])[C@@H]1CCCCC[N@@H+]1CCOCC1CC1 ZINC000708570583 977437026 /nfs/dbraw/zinc/43/70/26/977437026.db2.gz OAVXVTKAZONVTB-LBPRGKRZSA-N 0 0 241.331 1.742 10 0 BDAERN C[C@H](C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-])CC(C)(C)C ZINC000709098293 977452087 /nfs/dbraw/zinc/45/20/87/977452087.db2.gz PSBYHLGAUQQTCZ-HBNTYKKESA-N 0 0 243.347 1.579 10 0 BDAERN C[C@H]1C[N@H+](CCC(C)(C)O)C[C@]1(C)C(=O)[O-] ZINC000710127865 977482981 /nfs/dbraw/zinc/48/29/81/977482981.db2.gz AXCFJJFHDDATAC-CABZTGNLSA-N 0 0 229.320 1.190 10 0 BDAERN Cc1oc(C(=O)[O-])cc1C[NH2+]C[C@@H]1CCN1C ZINC000710273757 977500020 /nfs/dbraw/zinc/50/00/20/977500020.db2.gz HPEFXJPNHWRQKY-JTQLQIEISA-N 0 0 238.287 1.080 10 0 BDAERN CC[C@@]1(O)CCC[N@@H+]([C@H](C(=O)[O-])C2CC2)C1 ZINC000710631047 977516710 /nfs/dbraw/zinc/51/67/10/977516710.db2.gz HNHXEFGGIHFUAH-CMPLNLGQSA-N 0 0 227.304 1.087 10 0 BDAERN CC(C)(C[NH2+][C@@H]1COC2(CCC2)C1)C(=O)[O-] ZINC000711137939 977529497 /nfs/dbraw/zinc/52/94/97/977529497.db2.gz XVAOPAHIFMNLRD-VIFPVBQESA-N 0 0 227.304 1.398 10 0 BDAERN CCC[C@@](C)([NH2+]CCOC1CC1)C(=O)[O-] ZINC000711732776 977569401 /nfs/dbraw/zinc/56/94/01/977569401.db2.gz SKCKLHDHDBJFCT-LLVKDONJSA-N 0 0 215.293 1.398 10 0 BDAERN COc1nscc1C[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000712921135 977618415 /nfs/dbraw/zinc/61/84/15/977618415.db2.gz FDWCRPKZASBJIW-MRVPVSSYSA-N 0 0 242.300 1.105 10 0 BDAERN CC1(C)CC[C@@H](C[NH2+][C@@H](C(=O)[O-])C2CC2)OC1 ZINC000713380887 977633960 /nfs/dbraw/zinc/63/39/60/977633960.db2.gz GSNNGEGBOOZGKC-WDEREUQCSA-N 0 0 241.331 1.644 10 0 BDAERN CC(C)C1C[NH+](C[C@@H]2[C@H](C(=O)[O-])C2(F)F)C1 ZINC000714798937 977678313 /nfs/dbraw/zinc/67/83/13/977678313.db2.gz UPBHVWAUXYZLEO-RKDXNWHRSA-N 0 0 233.258 1.540 10 0 BDAERN C[C@@H]1C[C@H]([NH2+]C[C@@H]2[C@@H](C(=O)[O-])C2(F)F)CCO1 ZINC000715244310 977704824 /nfs/dbraw/zinc/70/48/24/977704824.db2.gz DCSORYDLCPTKCK-BGZDPUMWSA-N 0 0 249.257 1.109 10 0 BDAERN CC(C)([NH2+]CC[C@@H]1C[C@H]1C1CC1)C(=O)[O-] ZINC000715446383 977756866 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CC[C@H]([NH2+]CC[C@@H]1CC(C)(C)CO1)C(=O)[O-] ZINC000717390113 977898716 /nfs/dbraw/zinc/89/87/16/977898716.db2.gz BTAGBEQUPKGFSS-ZJUUUORDSA-N 0 0 229.320 1.644 10 0 BDAERN C[C@H]1[C@H]([NH2+]CCC(C)(C)C(=O)[O-])CCN1C ZINC000719519426 978008675 /nfs/dbraw/zinc/00/86/75/978008675.db2.gz PWGVHFGVHHPEJW-VHSXEESVSA-N 0 0 228.336 1.170 10 0 BDAERN Cc1conc1C[N@H+]1CC[C@H](C(=O)[O-])[C@@H]1C ZINC000720352055 978029452 /nfs/dbraw/zinc/02/94/52/978029452.db2.gz NRMQUCOCPRRMLY-IUCAKERBSA-N 0 0 224.260 1.278 10 0 BDAERN CC[N@H+](CCC(=O)[O-])C[C@@H]1C[C@@H]2CCC[C@H]2O1 ZINC000720575425 978039242 /nfs/dbraw/zinc/03/92/42/978039242.db2.gz QNRQQGALIPNOQD-SDDRHHMPSA-N 0 0 241.331 1.741 10 0 BDAERN CCO[C@H]1CCC[C@H]([NH2+][C@@H](C)C(=O)[O-])C1 ZINC000721276964 978097595 /nfs/dbraw/zinc/09/75/95/978097595.db2.gz XAPVVNHVMSOFKF-GUBZILKMSA-N 0 0 215.293 1.397 10 0 BDAERN CCO[C@@H]1CCC[C@@H]([NH2+][C@H](C)C(=O)[O-])C1 ZINC000721276975 978097613 /nfs/dbraw/zinc/09/76/13/978097613.db2.gz 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CCC[C@@](C)([NH2+]CCO[C@H]1CCOC1)C(=O)[O-] ZINC000724933503 978248611 /nfs/dbraw/zinc/24/86/11/978248611.db2.gz FBCIGKOYPATWIV-CMPLNLGQSA-N 0 0 245.319 1.025 10 0 BDAERN O=C([O-])C[NH2+][C@H]1CCOC12CCCCC2 ZINC000725655522 978291304 /nfs/dbraw/zinc/29/13/04/978291304.db2.gz DFHDQZLZUZOUQU-VIFPVBQESA-N 0 0 213.277 1.152 10 0 BDAERN COC(=O)c1n[nH]nc1[C@H]1CCC[C@H](C)C1 ZINC000685954023 538898680 /nfs/dbraw/zinc/89/86/80/538898680.db2.gz PUTWSXHOPIYQNG-YUMQZZPRSA-N 0 0 223.276 1.885 10 0 BDAERN C[C@H](CO)CNC(=O)N[C@H]1CCC[C@H]1C ZINC000407965549 136208638 /nfs/dbraw/zinc/20/86/38/136208638.db2.gz KOALFGOPCSJKHL-AEJSXWLSSA-N 0 0 214.309 1.103 10 0 BDAERN [NH3+]CCCCSCC(F)(F)C(=O)[O-] ZINC000685955459 538901219 /nfs/dbraw/zinc/90/12/19/538901219.db2.gz DRJCBFTUZICUOF-UHFFFAOYSA-N 0 0 213.249 1.178 10 0 BDAERN CNCC(F)(F)CN(C)CC(C)(F)F ZINC000685955504 538901459 /nfs/dbraw/zinc/90/14/59/538901459.db2.gz FZXAXQGVFVVXBK-UHFFFAOYSA-N 0 0 216.222 1.428 10 0 BDAERN C[C@@H]1CSCCCN1CC(F)(F)CN 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/nfs/dbraw/zinc/54/31/75/349543175.db2.gz XDYJAKVZHHVDAC-UHFFFAOYSA-N 0 0 217.272 1.636 10 0 BDAERN OC[C@@H]1COCCN1C[C@H]1CCCCC1(F)F ZINC000381613590 398266876 /nfs/dbraw/zinc/26/68/76/398266876.db2.gz JFSGVBQKAMCXJM-GHMZBOCLSA-N 0 0 249.301 1.505 10 0 BDAERN Cc1ccc(C(=O)N[C@@H](C)C(N)=S)cc1 ZINC000040351592 178420495 /nfs/dbraw/zinc/42/04/95/178420495.db2.gz OPKSCCXYKZAPFX-QMMMGPOBSA-N 0 0 222.313 1.399 10 0 BDAERN CCOC(=O)c1cnc(C2CSC2)nc1C ZINC000404741020 538956776 /nfs/dbraw/zinc/95/67/76/538956776.db2.gz WVUPLZSEJRVMRJ-UHFFFAOYSA-N 0 0 238.312 1.792 10 0 BDAERN CCC(CC)NC(=O)C[NH2+]CC(C)(C)N(C)C ZINC000049855157 168377793 /nfs/dbraw/zinc/37/77/93/168377793.db2.gz FHWUWJGODYUEFW-UHFFFAOYSA-N 0 0 243.395 1.221 10 0 BDAERN COc1ncc(C(=O)[C@@H]2CSCCO2)s1 ZINC000306648645 361839610 /nfs/dbraw/zinc/83/96/10/361839610.db2.gz DWGJNPAKLJOSKA-LURJTMIESA-N 0 0 245.325 1.466 10 0 BDAERN CCOC(Cn1ccc(C)c1C(N)=O)OCC ZINC000223106703 398274537 /nfs/dbraw/zinc/27/45/37/398274537.db2.gz IRIBZABDZIOTML-UHFFFAOYSA-N 0 0 240.303 1.295 10 0 BDAERN CCC(CC)NC(=O)N1CCC[C@H]1C(=O)NC ZINC000105777112 168378954 /nfs/dbraw/zinc/37/89/54/168378954.db2.gz YUYHQOGFZUZUMO-JTQLQIEISA-N 0 0 241.335 1.095 10 0 BDAERN OCc1nc(-c2ccncc2Cl)no1 ZINC000306643998 361830401 /nfs/dbraw/zinc/83/04/01/361830401.db2.gz YKCCYVBVNKVYKI-UHFFFAOYSA-N 0 0 211.608 1.277 10 0 BDAERN CCOCC(=O)C1(NC(=O)OC(C)(C)C)CC1 ZINC000405692992 538960887 /nfs/dbraw/zinc/96/08/87/538960887.db2.gz FMVMGIWRTLWNIZ-UHFFFAOYSA-N 0 0 243.303 1.649 10 0 BDAERN C[C@@H]1C(=O)NCCCN1Cc1ccsc1 ZINC000189090290 346857378 /nfs/dbraw/zinc/85/73/78/346857378.db2.gz LMUHULSEPZURAE-SECBINFHSA-N 0 0 224.329 1.459 10 0 BDAERN CSCC(=O)NC1[C@@H](C)CC[C@@H]1C ZINC000306650458 361849575 /nfs/dbraw/zinc/84/95/75/361849575.db2.gz FNZSVLBNXKTFBZ-YUMQZZPRSA-N 0 0 201.335 1.900 10 0 BDAERN C[C@@H](N[S@@](=O)C(C)(C)C)c1cocn1 ZINC000144005793 342694228 /nfs/dbraw/zinc/69/42/28/342694228.db2.gz ZBCQAUGPRHJSIQ-NXSYQRQQSA-N 0 0 216.306 1.787 10 0 BDAERN Nc1n[nH]c(=S)n1C(C1CC1)C1CC1 ZINC000070883500 361851741 /nfs/dbraw/zinc/85/17/41/361851741.db2.gz OTIZXEALDBGFOM-UHFFFAOYSA-N 0 0 210.306 1.884 10 0 BDAERN CC(C)OCCCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000181950957 538961551 /nfs/dbraw/zinc/96/15/51/538961551.db2.gz DACWXZBAALKLNW-NWDGAFQWSA-N 0 0 243.347 1.875 10 0 BDAERN CC(C)Oc1cncc(N[C@@H]2C[C@H]2CO)n1 ZINC000309589109 342716703 /nfs/dbraw/zinc/71/67/03/342716703.db2.gz UCSPOZVZEHWBOP-DTWKUNHWSA-N 0 0 223.276 1.057 10 0 BDAERN O=C([O-])c1cc(C2C[NH2+]C2)ccc1Cl ZINC000083428747 398281496 /nfs/dbraw/zinc/28/14/96/398281496.db2.gz JSKYVZHJJFEJPN-UHFFFAOYSA-N 0 0 211.648 1.725 10 0 BDAERN CCOC(=O)[C@H]1O[C@@H]1c1ccc(C#N)cc1C ZINC000144558930 342746898 /nfs/dbraw/zinc/74/68/98/342746898.db2.gz XQTUHFQPMLEQQI-NEPJUHHUSA-N 0 0 231.251 1.870 10 0 BDAERN Cc1cc(C(N)=S)cc(NCCF)n1 ZINC000306657790 361865120 /nfs/dbraw/zinc/86/51/20/361865120.db2.gz IDWLTWWAQGXVTL-UHFFFAOYSA-N 0 0 213.281 1.406 10 0 BDAERN C=C1CCCCCC[C@H](C(=O)OCC)NC1=O 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ZINC000309506723 343644002 /nfs/dbraw/zinc/64/40/02/343644002.db2.gz LJNPDYIYDWSRFL-UHFFFAOYSA-N 0 0 239.124 1.906 10 0 BDAERN O=Cc1cnc(Cc2cccnc2)s1 ZINC000053132346 343644393 /nfs/dbraw/zinc/64/43/93/343644393.db2.gz NJHBLJIMCXFTIZ-UHFFFAOYSA-N 0 0 204.254 1.941 10 0 BDAERN COC(OC)[C@H]1CCNc2c(C)c(C)nn21 ZINC000300033465 537801704 /nfs/dbraw/zinc/80/17/04/537801704.db2.gz XFINHNROQFFFJN-SECBINFHSA-N 0 0 225.292 1.476 10 0 BDAERN C[C@H](O)c1cnc(N2CCSCC2)s1 ZINC000054910678 343663430 /nfs/dbraw/zinc/66/34/30/343663430.db2.gz KGWKVTHDPWPXMI-ZETCQYMHSA-N 0 0 230.358 1.750 10 0 BDAERN Cc1nc(N(C)C(C)C)sc1CO ZINC000055002864 343664292 /nfs/dbraw/zinc/66/42/92/343664292.db2.gz QPFMWHOIYVIYKU-UHFFFAOYSA-N 0 0 200.307 1.788 10 0 BDAERN COc1cc(Cl)nc(NC(=O)C(C)C)n1 ZINC000234820785 343666089 /nfs/dbraw/zinc/66/60/89/343666089.db2.gz ZYPOKKDHDDMTFL-UHFFFAOYSA-N 0 0 229.667 1.733 10 0 BDAERN Cc1ncccc1CN1[C@H](C)COC[C@@H]1C ZINC000093607439 537803428 /nfs/dbraw/zinc/80/34/28/537803428.db2.gz AVKPOJUUGRISDV-PHIMTYICSA-N 0 0 220.316 1.999 10 0 BDAERN CSCC[C@H]1COc2ccsc2C(=N)N1 ZINC000199803079 343706743 /nfs/dbraw/zinc/70/67/43/343706743.db2.gz GAHSBXTYYMNHGJ-ZETCQYMHSA-N 0 0 242.369 1.968 10 0 BDAERN O=C1NC[C@@H](c2ccc(Br)cn2)O1 ZINC000206863760 343713003 /nfs/dbraw/zinc/71/30/03/343713003.db2.gz JYNQXMMJMNGFJC-ZETCQYMHSA-N 0 0 243.060 1.625 10 0 BDAERN COC(=O)c1nnc([C@]2(C)CCCS2)o1 ZINC000165554042 343718183 /nfs/dbraw/zinc/71/81/83/343718183.db2.gz RNEZMRLTRNETKU-VIFPVBQESA-N 0 0 228.273 1.598 10 0 BDAERN CC(C)(C)N(C(=O)[O-])c1ccc(C[NH3+])cn1 ZINC000064034282 343756089 /nfs/dbraw/zinc/75/60/89/343756089.db2.gz XQQLPLCEGPMVEH-UHFFFAOYSA-N 0 0 223.276 1.823 10 0 BDAERN O=C(NC[C@@H]1CCCC[C@H]1O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251412660 343766262 /nfs/dbraw/zinc/76/62/62/343766262.db2.gz RFVUTWJNDGRHNI-IEECTRCBSA-N 0 0 237.343 1.700 10 0 BDAERN FC(F)(F)c1nnc(N2CC=CCN2)s1 ZINC000624417439 343781220 /nfs/dbraw/zinc/78/12/20/343781220.db2.gz RIHKDBIKRHGXPT-UHFFFAOYSA-N 0 0 236.222 1.438 10 0 BDAERN Cc1ccsc1-c1nccc(NN)n1 ZINC000051169058 346971503 /nfs/dbraw/zinc/97/15/03/346971503.db2.gz HFXZSIQNUGPSIB-UHFFFAOYSA-N 0 0 206.274 1.799 10 0 BDAERN C[C@H]1C[NH+](C2CCC(C(=O)[O-])CC2)C[C@H](C)O1 ZINC000108275710 343786139 /nfs/dbraw/zinc/78/61/39/343786139.db2.gz NZXKAPRWOPGGRH-JYBOHDQNSA-N 0 0 241.331 1.739 10 0 BDAERN CC1(C)CN(Cc2ccccc2)C(=O)[C@H]1O ZINC000149378972 343788654 /nfs/dbraw/zinc/78/86/54/343788654.db2.gz QGIAXCPKXOERCB-LLVKDONJSA-N 0 0 219.284 1.416 10 0 BDAERN O=C([O-])CC[N@@H+]1C[C@@H]2CCC(F)(F)[C@H]2C1 ZINC000308887194 343790547 /nfs/dbraw/zinc/79/05/47/343790547.db2.gz WFLKDXYUTQUEQE-YUMQZZPRSA-N 0 0 219.231 1.438 10 0 BDAERN CCOC[C@@H]1CCCC[N@@H+]1[C@@H](C)C(=O)[O-] ZINC000313223943 343790584 /nfs/dbraw/zinc/79/05/84/343790584.db2.gz UJJMEDXFFZTBLS-UWVGGRQHSA-N 0 0 215.293 1.351 10 0 BDAERN COC[C@@H]1CCCN(c2ccc(N)cn2)C1 ZINC000234799508 343794818 /nfs/dbraw/zinc/79/48/18/343794818.db2.gz VKTXZNWWULPNIQ-SNVBAGLBSA-N 0 0 221.304 1.527 10 0 BDAERN Fc1ncnc(F)c1I ZINC000221710417 346976600 /nfs/dbraw/zinc/97/66/00/346976600.db2.gz MGQIBBIXRCKRPV-UHFFFAOYSA-N 0 0 241.966 1.359 10 0 BDAERN C[C@@H](NC(=O)c1ccc(Cl)s1)C(N)=S ZINC000051171983 346976693 /nfs/dbraw/zinc/97/66/93/346976693.db2.gz DKGHTWKCROXHFK-SCSAIBSYSA-N 0 0 248.760 1.806 10 0 BDAERN Cc1nc(-c2cncc(F)c2)cc(=O)[nH]1 ZINC000235960469 343795507 /nfs/dbraw/zinc/79/55/07/343795507.db2.gz DFCVBMNPEHTQRH-UHFFFAOYSA-N 0 0 205.192 1.279 10 0 BDAERN Cc1ccc(Cn2cc(C=O)nn2)c(C)c1 ZINC000409428310 343803074 /nfs/dbraw/zinc/80/30/74/343803074.db2.gz ZPSDNNQLVJOEBT-UHFFFAOYSA-N 0 0 215.256 1.756 10 0 BDAERN C[C@H](O)[C@@H]1CCCN(c2ccccc2N)C1 ZINC000409426495 343798016 /nfs/dbraw/zinc/79/80/16/343798016.db2.gz IGQPOQXBMPKUIQ-WDEREUQCSA-N 0 0 220.316 1.866 10 0 BDAERN O=Cc1cc2n(n1)C[C@H](c1ccccc1)OC2 ZINC000409426528 343798087 /nfs/dbraw/zinc/79/80/87/343798087.db2.gz FCNDZPYPXINGSH-CYBMUJFWSA-N 0 0 228.251 1.967 10 0 BDAERN CCOCC1CCN(c2ncccc2N)CC1 ZINC000409426500 343798122 /nfs/dbraw/zinc/79/81/22/343798122.db2.gz IHEZNFDTGPWDAE-UHFFFAOYSA-N 0 0 235.331 1.917 10 0 BDAERN Cc1cccc(-n2c(=O)cc[nH]c2=O)c1C ZINC000409427612 343801276 /nfs/dbraw/zinc/80/12/76/343801276.db2.gz KBAQHWLPPCFSCN-UHFFFAOYSA-N 0 0 216.240 1.555 10 0 BDAERN C[C@@H]1CCC[C@H](C)N1c1ccc(=O)[nH]n1 ZINC000409427680 343801834 /nfs/dbraw/zinc/80/18/34/343801834.db2.gz BPZLHHIRAOFPMA-DTORHVGOSA-N 0 0 207.277 1.950 10 0 BDAERN C[C@@H](Cc1ccccc1)n1cc(CO)nn1 ZINC000409422549 343813875 /nfs/dbraw/zinc/81/38/75/343813875.db2.gz FVDOEAMTLDGETF-JTQLQIEISA-N 0 0 217.272 1.574 10 0 BDAERN CC(C)(C)C(=O)C[NH+]1CCC(C(=O)[O-])CC1 ZINC000409423209 343814871 /nfs/dbraw/zinc/81/48/71/343814871.db2.gz MHYTXUPNYYHPED-UHFFFAOYSA-N 0 0 227.304 1.398 10 0 BDAERN CCOC[C@@H]1CCCN1c1ccc(N)cn1 ZINC000409425212 343818749 /nfs/dbraw/zinc/81/87/49/343818749.db2.gz FMAZHRNHKVKWOU-NSHDSACASA-N 0 0 221.304 1.669 10 0 BDAERN Nc1ccc(N2C[C@H]3CCC[C@@]3(CO)C2)nc1 ZINC000409425326 343818779 /nfs/dbraw/zinc/81/87/79/343818779.db2.gz AHYBBFVURLRRPO-MFKMUULPSA-N 0 0 233.315 1.263 10 0 BDAERN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(F)F)C1 ZINC000409425426 343819389 /nfs/dbraw/zinc/81/93/89/343819389.db2.gz FTKNKWIUXMOYIY-RNFRBKRXSA-N 0 0 207.220 1.437 10 0 BDAERN CCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1O ZINC000178363169 534953717 /nfs/dbraw/zinc/95/37/17/534953717.db2.gz QUVQTOASYBMWJY-JSGCOSHPSA-N 0 0 233.311 1.951 10 0 BDAERN COC(CN(C)c1ccnc(Cl)n1)OC ZINC000409425791 343820373 /nfs/dbraw/zinc/82/03/73/343820373.db2.gz BMMVPZQOQGEIAQ-UHFFFAOYSA-N 0 0 231.683 1.185 10 0 BDAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H]1c1cccnc1 ZINC000409425862 343820738 /nfs/dbraw/zinc/82/07/38/343820738.db2.gz BYTINOFTIDXUOR-ONGXEEELSA-N 0 0 220.272 1.692 10 0 BDAERN COC[C@@H]1CN(c2ccc(N)cn2)C[C@H]1C ZINC000409425951 343820926 /nfs/dbraw/zinc/82/09/26/343820926.db2.gz BKFZHLQTRZKUFF-ZJUUUORDSA-N 0 0 221.304 1.383 10 0 BDAERN CO[C@@H]1CCC[N@@H+](C2CCC(C(=O)[O-])CC2)C1 ZINC000409426168 343821505 /nfs/dbraw/zinc/82/15/05/343821505.db2.gz HQPAGVNUEZRHRZ-HTAVTVPLSA-N 0 0 241.331 1.741 10 0 BDAERN CCn1cc([C@@H]2NCCc3ccsc32)nn1 ZINC000714460233 537817108 /nfs/dbraw/zinc/81/71/08/537817108.db2.gz SHKNLTYYQROCKV-JTQLQIEISA-N 0 0 234.328 1.595 10 0 BDAERN C[C@H](O)[C@H]1CCCCN1c1cc(Cl)ncn1 ZINC000409433089 343826659 /nfs/dbraw/zinc/82/66/59/343826659.db2.gz XHBPSBDPFRZRIY-DTWKUNHWSA-N 0 0 241.722 1.870 10 0 BDAERN Clc1cc(N2CCC3(COC3)CC2)ncn1 ZINC000409429584 343806159 /nfs/dbraw/zinc/80/61/59/343806159.db2.gz OTNMIGNSSDREAI-UHFFFAOYSA-N 0 0 239.706 1.747 10 0 BDAERN Cc1ccc(C)n1CCc1nc(CN)no1 ZINC000400561447 343810903 /nfs/dbraw/zinc/81/09/03/343810903.db2.gz MQSDQKZJQJFOKR-UHFFFAOYSA-N 0 0 220.276 1.189 10 0 BDAERN NC(=O)c1cc2n(ccn2C2CCCC2)n1 ZINC000409440779 343853047 /nfs/dbraw/zinc/85/30/47/343853047.db2.gz ZLCDTIGYLAUBIM-UHFFFAOYSA-N 0 0 218.260 1.350 10 0 BDAERN Cc1cc(-c2cccnc2)nn1CCO ZINC000409439891 343853338 /nfs/dbraw/zinc/85/33/38/343853338.db2.gz KLQQWBSKGPXZST-UHFFFAOYSA-N 0 0 203.245 1.246 10 0 BDAERN NC(=O)CCc1c[nH]nc1-c1ccccc1 ZINC000409439846 343853525 /nfs/dbraw/zinc/85/35/25/343853525.db2.gz JTMXGIPUXDSDMO-UHFFFAOYSA-N 0 0 215.256 1.495 10 0 BDAERN CCc1cc(-c2cccnc2)nn1CO ZINC000409441088 343855033 /nfs/dbraw/zinc/85/50/33/343855033.db2.gz QEXWNKYAMHTMIV-UHFFFAOYSA-N 0 0 203.245 1.457 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CCC(F)(F)[C@H]2C1 ZINC000409433667 343829744 /nfs/dbraw/zinc/82/97/44/343829744.db2.gz YUQOYRRSAICPAG-XHNCKOQMSA-N 0 0 233.258 1.827 10 0 BDAERN Cc1[nH]nc(C2CCCC2)c1CCC(N)=O ZINC000409441965 343856682 /nfs/dbraw/zinc/85/66/82/343856682.db2.gz VSDAYDMDBFWJTR-UHFFFAOYSA-N 0 0 221.304 1.794 10 0 BDAERN CC[C@@H]1CN(c2ncccc2N)CC[C@H]1O ZINC000409436311 343838534 /nfs/dbraw/zinc/83/85/34/343838534.db2.gz ZEIZVRITSFEWHI-MWLCHTKSSA-N 0 0 221.304 1.261 10 0 BDAERN OCc1c(-c2ccccc2)nn2cc[nH]c12 ZINC000409437556 343840542 /nfs/dbraw/zinc/84/05/42/343840542.db2.gz HDHLQUYKESZEDB-UHFFFAOYSA-N 0 0 213.240 1.822 10 0 BDAERN COC(=O)Cn1cc(-c2ccoc2)cn1 ZINC000409440899 343856884 /nfs/dbraw/zinc/85/68/84/343856884.db2.gz VMHDOMCABFRGQC-UHFFFAOYSA-N 0 0 206.201 1.316 10 0 BDAERN CCn1c(-c2ccncc2)cc(=S)[nH]c1=O ZINC000409438820 343845476 /nfs/dbraw/zinc/84/54/76/343845476.db2.gz OZSUSKIJXDPJGM-UHFFFAOYSA-N 0 0 233.296 1.614 10 0 BDAERN NC(=O)c1cc2n(CC3CCC3)ccn2n1 ZINC000409438079 343849728 /nfs/dbraw/zinc/84/97/28/343849728.db2.gz KHIZBTZIGUVOQZ-UHFFFAOYSA-N 0 0 218.260 1.035 10 0 BDAERN Cn1cc(CCO)c(-c2cccnc2)n1 ZINC000409438203 343849871 /nfs/dbraw/zinc/84/98/71/343849871.db2.gz KQGSDHJVFOGISL-UHFFFAOYSA-N 0 0 203.245 1.017 10 0 BDAERN CC(C)n1ncc2c1nc1c(c2CO)CCC1 ZINC000409440150 343850569 /nfs/dbraw/zinc/85/05/69/343850569.db2.gz JSPSJXJSOVCNOO-UHFFFAOYSA-N 0 0 231.299 1.993 10 0 BDAERN CC(C)c1noc([C@H](N)c2cccnc2)n1 ZINC000409440410 343851745 /nfs/dbraw/zinc/85/17/45/343851745.db2.gz KYFADJSWEZXRAO-SECBINFHSA-N 0 0 218.260 1.636 10 0 BDAERN O=C(Cc1nc2ccccc2[nH]c1=O)C1CC1 ZINC000409442614 343857683 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208.305 1.572 10 0 BDAERN Cc1ccc(C)c(CC(=O)N2CC=CCN2)c1 ZINC000628224543 345966305 /nfs/dbraw/zinc/96/63/05/345966305.db2.gz RFJRIQLFIXCFQI-UHFFFAOYSA-N 0 0 230.311 1.749 10 0 BDAERN Cc1csc(C(=O)NC(N)=O)c1Cl ZINC000235828110 345938824 /nfs/dbraw/zinc/93/88/24/345938824.db2.gz TYHRXEOXPLETGU-UHFFFAOYSA-N 0 0 218.665 1.518 10 0 BDAERN O=C(NC1CC(CO)C1)C1CCC(F)(F)CC1 ZINC000620882999 345943129 /nfs/dbraw/zinc/94/31/29/345943129.db2.gz GWOAQFDVGRFHKN-UHFFFAOYSA-N 0 0 247.285 1.699 10 0 BDAERN O=C([C@@H]1Cc2ccccc21)N1CC=CCN1 ZINC000628223747 345964959 /nfs/dbraw/zinc/96/49/59/345964959.db2.gz PWXCOEWSAXCUCT-GFCCVEGCSA-N 0 0 214.268 1.229 10 0 BDAERN CCOC(=O)c1noc([C@H]2C[C@H](C)CO2)n1 ZINC000718486735 537925073 /nfs/dbraw/zinc/92/50/73/537925073.db2.gz MSBVYXXPRASVMW-NKWVEPMBSA-N 0 0 226.232 1.344 10 0 BDAERN Clc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000095217489 346030937 /nfs/dbraw/zinc/03/09/37/346030937.db2.gz QJBSZWOKVJQDBI-UHFFFAOYSA-N 0 0 216.031 1.569 10 0 BDAERN CNc1ncc(F)c(NCC(F)F)n1 ZINC000148214572 346033462 /nfs/dbraw/zinc/03/34/62/346033462.db2.gz GFZJNTOPHFLREA-UHFFFAOYSA-N 0 0 206.171 1.334 10 0 BDAERN CN(C)N=c1ncc(Br)c[nH]1 ZINC000148200814 346033610 /nfs/dbraw/zinc/03/36/10/346033610.db2.gz FKFGPITXCKAYEE-UHFFFAOYSA-N 0 0 217.070 1.128 10 0 BDAERN CC(C)Cn1ncc2cc(CO)cnc21 ZINC000149323494 346102748 /nfs/dbraw/zinc/10/27/48/346102748.db2.gz IFSBQWOSBDCVTE-UHFFFAOYSA-N 0 0 205.261 1.580 10 0 BDAERN CCS(=O)(=O)c1ncc(Cl)cc1N ZINC000148423780 346107669 /nfs/dbraw/zinc/10/76/69/346107669.db2.gz LLHAEIMZMNKYNE-UHFFFAOYSA-N 0 0 220.681 1.111 10 0 BDAERN CCc1cc(C(=O)OC)c(OC)cc1C#N ZINC000390572241 346119479 /nfs/dbraw/zinc/11/94/79/346119479.db2.gz NQAMWKNQMHKZSG-UHFFFAOYSA-N 0 0 219.240 1.916 10 0 BDAERN CC[C@H](NC(=O)c1ncccc1N)C(C)C ZINC000157706632 346169061 /nfs/dbraw/zinc/16/90/61/346169061.db2.gz GANHVHJXJUKAKW-JTQLQIEISA-N 0 0 221.304 1.828 10 0 BDAERN CNS(=O)(=O)CC(C(C)C)C(C)C ZINC000669375288 537954538 /nfs/dbraw/zinc/95/45/38/537954538.db2.gz 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BDAERN CNS(=O)(=O)[C@H](C)c1ccc(OC)cc1F ZINC000669375181 537953339 /nfs/dbraw/zinc/95/33/39/537953339.db2.gz FWQOTPHIUUEVEO-SSDOTTSWSA-N 0 0 247.291 1.445 10 0 BDAERN C[C@@H](Cc1cccc(Br)c1)NN ZINC000167146206 346204366 /nfs/dbraw/zinc/20/43/66/346204366.db2.gz APWRUACCTUWEHJ-ZETCQYMHSA-N 0 0 229.121 1.843 10 0 BDAERN C[C@@H]1COc2ccccc2[C@@H]1S(N)(=O)=O ZINC000669375367 537956176 /nfs/dbraw/zinc/95/61/76/537956176.db2.gz ICHZPYNHAZROJH-GMSGAONNSA-N 0 0 227.285 1.045 10 0 BDAERN C[C@H]1C[C@H]1CNC1N=NC(=S)S1 ZINC000167155390 346205588 /nfs/dbraw/zinc/20/55/88/346205588.db2.gz PIJGTYLCNUZFPT-WHFBIAKZSA-N 0 0 201.320 1.895 10 0 BDAERN CONS(=O)(=O)c1cccc(Cl)c1 ZINC000062139462 346206926 /nfs/dbraw/zinc/20/69/26/346206926.db2.gz APQTWJPJBIIRAF-UHFFFAOYSA-N 0 0 221.665 1.180 10 0 BDAERN CC[C@H](NC(=O)[C@H](C)COC)[C@@H]1CCCO1 ZINC000245855482 537956335 /nfs/dbraw/zinc/95/63/35/537956335.db2.gz CFGPUCGKLXLUBE-VWYCJHECSA-N 0 0 229.320 1.343 10 0 BDAERN CNS(=O)(=O)[C@H]1[C@H](C)CCC[C@@H]1C ZINC000669375536 537956451 /nfs/dbraw/zinc/95/64/51/537956451.db2.gz MSTWWJBKSQUNPT-BRPSZJMVSA-N 0 0 205.323 1.360 10 0 BDAERN NC(=O)NC(=O)c1cc(Cl)sc1Cl ZINC000236217095 346211568 /nfs/dbraw/zinc/21/15/68/346211568.db2.gz SDHNLXGXGGDXJE-UHFFFAOYSA-N 0 0 239.083 1.863 10 0 BDAERN Cn1cc(Sc2ncccc2C=O)cn1 ZINC000236098527 346191749 /nfs/dbraw/zinc/19/17/49/346191749.db2.gz MTWWOMSKLOGDDD-UHFFFAOYSA-N 0 0 219.269 1.779 10 0 BDAERN Cn1nnc(Br)c1[C@@H]1CCCC1=O ZINC000236123599 346193982 /nfs/dbraw/zinc/19/39/82/346193982.db2.gz PHCYTWPLGSTZMN-RXMQYKEDSA-N 0 0 244.092 1.414 10 0 BDAERN O=C(Nc1nccc(Cl)n1)C(F)(F)F ZINC000236129980 346194516 /nfs/dbraw/zinc/19/45/16/346194516.db2.gz ZQZMTHBBLNICOZ-UHFFFAOYSA-N 0 0 225.557 1.631 10 0 BDAERN O[C@@H]1CCC[C@@H]1SC1CCOCC1 ZINC000062055012 346194554 /nfs/dbraw/zinc/19/45/54/346194554.db2.gz MKUSZILIYRLZHK-ZJUUUORDSA-N 0 0 202.319 1.812 10 0 BDAERN CNS(=O)(=O)[C@@H](c1ccc(F)cc1)C1CC1 ZINC000669375608 537955446 /nfs/dbraw/zinc/95/54/46/537955446.db2.gz ONBUFFWWGXZKDL-LLVKDONJSA-N 0 0 243.303 1.826 10 0 BDAERN O=C(Nc1cnccc1Cl)C(F)F ZINC000236144555 346197438 /nfs/dbraw/zinc/19/74/38/346197438.db2.gz KDDUUZILRFMKSY-UHFFFAOYSA-N 0 0 206.579 1.939 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1cc(F)c(C)cc1F ZINC000669375871 537957545 /nfs/dbraw/zinc/95/75/45/537957545.db2.gz XMFPCBJTBWIUPJ-ZETCQYMHSA-N 0 0 249.282 1.883 10 0 BDAERN Cc1cccc(C(=O)CN2CCN(C)[C@H](C)C2)c1 ZINC000104128486 179004581 /nfs/dbraw/zinc/00/45/81/179004581.db2.gz GYQOTEULLVWMDV-CYBMUJFWSA-N 0 0 246.354 1.814 10 0 BDAERN Nc1cc(NC[C@H]2CCCOC2)sn1 ZINC000236363415 346232351 /nfs/dbraw/zinc/23/23/51/346232351.db2.gz GYLRYNVEJBEPDU-SSDOTTSWSA-N 0 0 213.306 1.564 10 0 BDAERN NS(=O)(=O)c1c(F)cc(F)cc1Cl ZINC000167325245 346234275 /nfs/dbraw/zinc/23/42/75/346234275.db2.gz XVZHCTWDLZHPQD-UHFFFAOYSA-N 0 0 227.619 1.266 10 0 BDAERN O=C(C1CC(=O)C1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000136496485 346234365 /nfs/dbraw/zinc/23/43/65/346234365.db2.gz QARAPFMZDPPMQF-RYUDHWBXSA-N 0 0 237.299 1.136 10 0 BDAERN CC[C@H]1CCCC[C@@H]1S(=O)(=O)NC ZINC000669375834 537958310 /nfs/dbraw/zinc/95/83/10/537958310.db2.gz WAZWEDJENDHVKI-IUCAKERBSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@H]1CCCc2sccc21 ZINC000669375761 537958353 /nfs/dbraw/zinc/95/83/53/537958353.db2.gz TYEBTUYOJBSPKT-VIFPVBQESA-N 0 0 231.342 1.675 10 0 BDAERN NNc1ncnc(Cl)c1Br ZINC000236270188 346217752 /nfs/dbraw/zinc/21/77/52/346217752.db2.gz LHXROSBUWULBLS-UHFFFAOYSA-N 0 0 223.461 1.178 10 0 BDAERN NC(=O)c1c(N)nsc1NCc1ccccc1 ZINC000236264348 346218262 /nfs/dbraw/zinc/21/82/62/346218262.db2.gz QGOYZPHDRHCORD-UHFFFAOYSA-N 0 0 248.311 1.436 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1nc(C)sc1C ZINC000669375654 537958525 /nfs/dbraw/zinc/95/85/25/537958525.db2.gz PUAKTIXGDTVRGV-LURJTMIESA-N 0 0 234.346 1.370 10 0 BDAERN Cc1cccc(C(=O)N2CCOCC2)c1N ZINC000022143079 179009661 /nfs/dbraw/zinc/00/96/61/179009661.db2.gz JKYHNFLGDWMGEF-UHFFFAOYSA-N 0 0 220.272 1.050 10 0 BDAERN Cc1cccc(=O)c(O)c1Br ZINC000039097678 179003128 /nfs/dbraw/zinc/00/31/28/179003128.db2.gz AJPKXEHHHBMTLG-UHFFFAOYSA-N 0 0 215.046 1.823 10 0 BDAERN Nc1c(Cl)ncnc1OCC(F)(F)F ZINC000062364845 346243205 /nfs/dbraw/zinc/24/32/05/346243205.db2.gz XIGUHKNJWMDAHM-UHFFFAOYSA-N 0 0 227.573 1.653 10 0 BDAERN Cc1cccc(C(=O)N2C[C@@H](C)OC[C@@H]2C)c1N ZINC000035782340 179012339 /nfs/dbraw/zinc/01/23/39/179012339.db2.gz WUDYOWZKBGEGHJ-WDEREUQCSA-N 0 0 248.326 1.827 10 0 BDAERN OC1CC(Nc2nc(F)c(F)cc2F)C1 ZINC000236485449 346244865 /nfs/dbraw/zinc/24/48/65/346244865.db2.gz IDZLMOGSHGYDKY-UHFFFAOYSA-N 0 0 218.178 1.434 10 0 BDAERN O[C@H](CNc1ccc(Cl)nn1)C(F)F ZINC000236551424 346250051 /nfs/dbraw/zinc/25/00/51/346250051.db2.gz JPLWVZLPZQHHQW-SCSAIBSYSA-N 0 0 223.610 1.168 10 0 BDAERN Cc1cccc(C(=O)N2[C@H](C)COC[C@@H]2C)c1O ZINC000131215859 179014066 /nfs/dbraw/zinc/01/40/66/179014066.db2.gz IDQRFQNKMQMVHG-PHIMTYICSA-N 0 0 249.310 1.950 10 0 BDAERN CNS(=O)(=O)[C@H]1C[C@@H]2CC[C@@H](C2)C1 ZINC000669376422 537960751 /nfs/dbraw/zinc/96/07/51/537960751.db2.gz RUAJEKMXCBTHEW-BRPSZJMVSA-N 0 0 203.307 1.114 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@H](C)c2ccccc21 ZINC000669376177 537961030 /nfs/dbraw/zinc/96/10/30/537961030.db2.gz IPNSLXZVLKMJHJ-GZMMTYOYSA-N 0 0 225.313 1.784 10 0 BDAERN Cc1cccc(C(=O)N[C@H]2CCCOC2)c1N ZINC000103959319 179024100 /nfs/dbraw/zinc/02/41/00/179024100.db2.gz CTQOYSVMGUBSFS-JTQLQIEISA-N 0 0 234.299 1.486 10 0 BDAERN COC[C@@H](C)n1ncc2c1nc(C)nc2Cl ZINC000669376879 537962999 /nfs/dbraw/zinc/96/29/99/537962999.db2.gz AFOPTPSVFLDPBP-ZCFIWIBFSA-N 0 0 240.694 1.996 10 0 BDAERN COC(=O)N1CC[C@@H](c2ccc(CCO)cc2)C1 ZINC000616613500 349950046 /nfs/dbraw/zinc/95/00/46/349950046.db2.gz SNLRGGWVRYAGMW-CYBMUJFWSA-N 0 0 249.310 1.777 10 0 BDAERN Cc1cccc(C)c1Nc1ncnc(N)n1 ZINC000075625361 179045398 /nfs/dbraw/zinc/04/53/98/179045398.db2.gz YDXHADWRRKDQOF-UHFFFAOYSA-N 0 0 215.260 1.814 10 0 BDAERN Cc1ncsc1NC(=O)[C@H]1CC[C@H](C)O1 ZINC000334299301 133612449 /nfs/dbraw/zinc/61/24/49/133612449.db2.gz QKAXVCNCOWWAIL-POYBYMJQSA-N 0 0 226.301 1.958 10 0 BDAERN COC(=O)c1cc2cccc(OC)c2c(=O)o1 ZINC000001595554 537970140 /nfs/dbraw/zinc/97/01/40/537970140.db2.gz QGEZWVCUXHDKIQ-UHFFFAOYSA-N 0 0 234.207 1.588 10 0 BDAERN CC1(C)C[C@H](NC(N)=O)c2ccccc2O1 ZINC000156633637 346372872 /nfs/dbraw/zinc/37/28/72/346372872.db2.gz NQPWVWTZNIRLNN-VIFPVBQESA-N 0 0 220.272 1.957 10 0 BDAERN CCN(CCO)c1nc2cc(C)ccc2[nH]1 ZINC000725241204 537977006 /nfs/dbraw/zinc/97/70/06/537977006.db2.gz AXMIYRFEJCVFIQ-UHFFFAOYSA-N 0 0 219.288 1.690 10 0 BDAERN CC[C@@H]1N[C@H](C(=O)OC)CS[C@@H]1C ZINC000226826829 346431547 /nfs/dbraw/zinc/43/15/47/346431547.db2.gz IVDGFUSZQHMXKB-CSMHCCOUSA-N 0 0 203.307 1.032 10 0 BDAERN Cc1cccc(CNC(=O)c2n[nH]cc2N)c1 ZINC000062811033 179088609 /nfs/dbraw/zinc/08/86/09/179088609.db2.gz CJRKQPZLNFTVJD-UHFFFAOYSA-N 0 0 230.271 1.230 10 0 BDAERN Cc1[nH]nc(N)c1C(=O)NCc1cccc(C)c1 ZINC000044342319 179087938 /nfs/dbraw/zinc/08/79/38/179087938.db2.gz NRDDCYDGBJGICT-UHFFFAOYSA-N 0 0 244.298 1.539 10 0 BDAERN CCCCO[C@H](C)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000170854772 346462536 /nfs/dbraw/zinc/46/25/36/346462536.db2.gz RLJZMBLGPLXOSQ-NEPJUHHUSA-N 0 0 242.363 1.354 10 0 BDAERN N#Cc1cc(N[C@@H]2CCC[C@H](O)C2)ccn1 ZINC000381624216 346468437 /nfs/dbraw/zinc/46/84/37/346468437.db2.gz HNLMJQKIAFFJLK-SKDRFNHKSA-N 0 0 217.272 1.091 10 0 BDAERN CC(C)(Br)C(=O)c1cncnc1 ZINC000149578562 346505620 /nfs/dbraw/zinc/50/56/20/346505620.db2.gz XYNNGAMZSHSHFD-UHFFFAOYSA-N 0 0 229.077 1.833 10 0 BDAERN NC(=O)[C@@H](O)c1ccc(Br)c(F)c1 ZINC000161803017 346499727 /nfs/dbraw/zinc/49/97/27/346499727.db2.gz XZIHTJDFZBIQIW-ZETCQYMHSA-N 0 0 248.051 1.107 10 0 BDAERN CC(=O)N1C[C@]2(C[C@H]3O[C@H]3C2)[C@H]1C(C)(C)C ZINC000669380048 537983708 /nfs/dbraw/zinc/98/37/08/537983708.db2.gz GVVQNMQAPCGLPZ-LSCVPOLPSA-N 0 0 223.316 1.811 10 0 BDAERN Cc1cccc(N)c1C(=O)N[C@@H]1C[C@H]1C ZINC000052268123 179119119 /nfs/dbraw/zinc/11/91/19/179119119.db2.gz PVHDASOVEKBWRH-PSASIEDQSA-N 0 0 204.273 1.715 10 0 BDAERN COC(=O)c1ccc(OC(F)(F)F)c(F)n1 ZINC000309560000 347102127 /nfs/dbraw/zinc/10/21/27/347102127.db2.gz OCVRPQJOPCZSTP-UHFFFAOYSA-N 0 0 239.124 1.906 10 0 BDAERN Cc1cccc(Cn2cnc(CN)n2)c1 ZINC000061842927 179108929 /nfs/dbraw/zinc/10/89/29/179108929.db2.gz IKKLEJCIEJVOJT-UHFFFAOYSA-N 0 0 202.261 1.094 10 0 BDAERN Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)c1C ZINC000076099786 179125217 /nfs/dbraw/zinc/12/52/17/179125217.db2.gz GIEFCPWRYZHPJK-CABZTGNLSA-N 0 0 246.310 1.767 10 0 BDAERN Cn1cc(C(=O)[C@H](N)c2cccs2)cn1 ZINC000164358017 346602085 /nfs/dbraw/zinc/60/20/85/346602085.db2.gz OHYIKHKQMURCRR-SECBINFHSA-N 0 0 221.285 1.364 10 0 BDAERN Cc1nc(C(=O)N2CCCCO2)cs1 ZINC000164370868 346602709 /nfs/dbraw/zinc/60/27/09/346602709.db2.gz GDSOGTQUPVLBLL-UHFFFAOYSA-N 0 0 212.274 1.619 10 0 BDAERN CCS(=O)(=O)c1ccc([C@@H](C)O)cc1F ZINC000164657584 346615000 /nfs/dbraw/zinc/61/50/00/346615000.db2.gz RVYRTAPPKLTPTE-SSDOTTSWSA-N 0 0 232.276 1.673 10 0 BDAERN CSc1nccc(-n2cnc3cnccc32)n1 ZINC000166183377 346667524 /nfs/dbraw/zinc/66/75/24/346667524.db2.gz RHBBRADZHSSAJS-UHFFFAOYSA-N 0 0 243.295 1.932 10 0 BDAERN CC(C)(C)OC(=O)NCC1CC(CC(N)=O)C1 ZINC000725242477 537986346 /nfs/dbraw/zinc/98/63/46/537986346.db2.gz IYVUSWSZFMWYJA-UHFFFAOYSA-N 0 0 242.319 1.413 10 0 BDAERN Cc1cc(NCC2(CO)CC2)nc(Cl)n1 ZINC000168898332 346747247 /nfs/dbraw/zinc/74/72/47/346747247.db2.gz GIRMSEDHSZMQMJ-UHFFFAOYSA-N 0 0 227.695 1.623 10 0 BDAERN O=C(Nc1nccnc1Cl)[C@@H]1CCOC1 ZINC000230684625 346755997 /nfs/dbraw/zinc/75/59/97/346755997.db2.gz DGUNOYILYZHXHB-ZCFIWIBFSA-N 0 0 227.651 1.105 10 0 BDAERN Cc1cccc(OCC(=O)N2CC[C@@H](O)C2)c1C ZINC000061706066 179163681 /nfs/dbraw/zinc/16/36/81/179163681.db2.gz CFBNLJSYOMGSKA-GFCCVEGCSA-N 0 0 249.310 1.275 10 0 BDAERN Cc1cccc(OCCN2C(=O)C=CC2=O)c1 ZINC000048182576 179167031 /nfs/dbraw/zinc/16/70/31/179167031.db2.gz FEJHWWZVFGZEFB-UHFFFAOYSA-N 0 0 231.251 1.299 10 0 BDAERN CCOC(=O)c1ccc2c(C)cccn2c1=O ZINC000034615375 347153842 /nfs/dbraw/zinc/15/38/42/347153842.db2.gz KIVVHZVNDCYHIH-UHFFFAOYSA-N 0 0 231.251 1.785 10 0 BDAERN CNc1cnn(C(C)C)c(=O)c1Cl ZINC000167796353 347167767 /nfs/dbraw/zinc/16/77/67/347167767.db2.gz WHIWLHGNWNOFFT-UHFFFAOYSA-N 0 0 201.657 1.519 10 0 BDAERN O=[N+]([O-])c1cccnc1-n1cc(Cl)cn1 ZINC000039260520 347189610 /nfs/dbraw/zinc/18/96/10/347189610.db2.gz WFGUSOGVADZSBM-UHFFFAOYSA-N 0 0 224.607 1.829 10 0 BDAERN C[C@H](O)C(C)(C)Nc1nsnc1Cl ZINC000128465017 347199692 /nfs/dbraw/zinc/19/96/92/347199692.db2.gz ISFZPYHEBPYKOY-BYPYZUCNSA-N 0 0 221.713 1.763 10 0 BDAERN COCc1nc2cc(C)c(C)c(O)n2n1 ZINC000725242946 537987565 /nfs/dbraw/zinc/98/75/65/537987565.db2.gz BULOTMRBMFTPNF-UHFFFAOYSA-N 0 0 207.233 1.198 10 0 BDAERN Cc1cccc([C@@H]([NH2+]C[C@H]2CCCO2)C(=O)[O-])c1 ZINC000037956672 179187378 /nfs/dbraw/zinc/18/73/78/179187378.db2.gz BYKVPUWWEHIXJE-CHWSQXEVSA-N 0 0 249.310 1.889 10 0 BDAERN O=c1[nH]nc(Cc2ccncc2)c2ccncc21 ZINC000039077024 347176504 /nfs/dbraw/zinc/17/65/04/347176504.db2.gz FWBCNVUELWMENA-UHFFFAOYSA-N 0 0 238.250 1.716 10 0 BDAERN Cc1ccc(Cc2cnc(N)nc2N)c(C)c1 ZINC000039170397 347183006 /nfs/dbraw/zinc/18/30/06/347183006.db2.gz LQPIMUFKNMOVFK-UHFFFAOYSA-N 0 0 228.299 1.849 10 0 BDAERN CC(C)(C)c1ccc([C@]23C[C@H]2C(=O)NC3=O)cc1 ZINC000039274004 347188211 /nfs/dbraw/zinc/18/82/11/347188211.db2.gz ZWLCZARHZIIQIE-XHDPSFHLSA-N 0 0 243.306 1.898 10 0 BDAERN CC(C)c1ccc([C@]23C[C@H]2C(=O)NC3=O)cc1 ZINC000039274010 347188656 /nfs/dbraw/zinc/18/86/56/347188656.db2.gz ANWVIKOFCZHIPD-SMDDNHRTSA-N 0 0 229.279 1.724 10 0 BDAERN COc1ccc(OC)c2c1CC[C@@H](NC(C)=O)C2 ZINC000039310994 347189050 /nfs/dbraw/zinc/18/90/50/347189050.db2.gz SLSNDDGVSWOKQW-SNVBAGLBSA-N 0 0 249.310 1.697 10 0 BDAERN Cc1cccc([C@@]2(O)C=CCC[C@@H]2O)c1 ZINC000021995599 179191239 /nfs/dbraw/zinc/19/12/39/179191239.db2.gz FMQQFBTZLCUBCZ-STQMWFEESA-N 0 0 204.269 1.894 10 0 BDAERN CCN1CCN(c2nsnc2Cl)C[C@H]1C ZINC000250318964 362799716 /nfs/dbraw/zinc/79/97/16/362799716.db2.gz MVJUVSHDYJMYGY-SSDOTTSWSA-N 0 0 246.767 1.722 10 0 BDAERN Cc1ccc(Br)c2c1NC(=O)[C@@H]2O ZINC000104503167 537988378 /nfs/dbraw/zinc/98/83/78/537988378.db2.gz KCYOCSPPOOHGOI-MRVPVSSYSA-N 0 0 242.072 1.743 10 0 BDAERN CC(C)C[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000388248894 347264585 /nfs/dbraw/zinc/26/45/85/347264585.db2.gz SMYONODWALHQOT-LOWDOPEQSA-N 0 0 239.359 1.946 10 0 BDAERN C[C@@H](C(=O)NC[C@@H](N)C(F)(F)F)C(C)(C)C ZINC000669380487 537988972 /nfs/dbraw/zinc/98/89/72/537988972.db2.gz OKZSHXCGESFRFX-NKWVEPMBSA-N 0 0 240.269 1.674 10 0 BDAERN CSC1(C(=O)NCCn2cc(C)cn2)CC1 ZINC000191741205 347359012 /nfs/dbraw/zinc/35/90/12/347359012.db2.gz PFHRAXASCHUFFM-UHFFFAOYSA-N 0 0 239.344 1.203 10 0 BDAERN CCOC(=O)C1CC2(CCC1=S)OCCO2 ZINC000117338580 347357360 /nfs/dbraw/zinc/35/73/60/347357360.db2.gz PYUWFXMEEAINCM-UHFFFAOYSA-N 0 0 244.312 1.660 10 0 BDAERN CCC[C@@H]1N(C(C)=O)C[C@]12C[C@H]1O[C@H]1C2 ZINC000669380483 537988910 /nfs/dbraw/zinc/98/89/10/537988910.db2.gz OGFZJLGFSVWPDX-USZNOCQGSA-N 0 0 209.289 1.565 10 0 BDAERN CCC(C)(C)NC(=O)NC[C@H](N)C(F)(F)F ZINC000669380470 537989283 /nfs/dbraw/zinc/98/92/83/537989283.db2.gz NXPUPPPYCDXTTC-LURJTMIESA-N 0 0 241.257 1.364 10 0 BDAERN CO[C@]1(C(=O)NCCC(C)(C)F)CCOC1 ZINC000618411151 347414280 /nfs/dbraw/zinc/41/42/80/347414280.db2.gz XDKCXKXQDPJANK-LLVKDONJSA-N 0 0 233.283 1.046 10 0 BDAERN Cc1cccc2c1NC(=O)[C@H]1CCCN1C2=O ZINC000049453467 179219662 /nfs/dbraw/zinc/21/96/62/179219662.db2.gz BNPBBKNZVUWVPQ-SNVBAGLBSA-N 0 0 230.267 1.552 10 0 BDAERN Cc1cccc2c1NC(=O)[C@@H]1CCCN1C2=O ZINC000049453466 179219924 /nfs/dbraw/zinc/21/99/24/179219924.db2.gz BNPBBKNZVUWVPQ-JTQLQIEISA-N 0 0 230.267 1.552 10 0 BDAERN Nc1nc2ccccc2n1-c1ncnc(Cl)n1 ZINC000146789827 347392306 /nfs/dbraw/zinc/39/23/06/347392306.db2.gz DZRBURAZIBTKCO-UHFFFAOYSA-N 0 0 246.661 1.446 10 0 BDAERN CN(C)c1ccc2c(c1)C(C)(C)C(=O)N2 ZINC000616568664 347450042 /nfs/dbraw/zinc/45/00/42/347450042.db2.gz CILQGLGWNNXJGQ-UHFFFAOYSA-N 0 0 204.273 1.982 10 0 BDAERN Cc1cccc2nc3c(c(=O)n12)CCC3 ZINC000029340879 179231081 /nfs/dbraw/zinc/23/10/81/179231081.db2.gz YAHUGMKDYQWMCC-UHFFFAOYSA-N 0 0 200.241 1.492 10 0 BDAERN C[C@@H](NC(=O)NCCCCO)C(C)(C)C ZINC000194444311 347421666 /nfs/dbraw/zinc/42/16/66/347421666.db2.gz ZDXNKQYWMXMLML-SECBINFHSA-N 0 0 216.325 1.493 10 0 BDAERN C[C@H](CN1CCCCCC1=O)C(N)=S ZINC000036678167 347435881 /nfs/dbraw/zinc/43/58/81/347435881.db2.gz HSARJAMCPGUSPS-MRVPVSSYSA-N 0 0 214.334 1.311 10 0 BDAERN Cc1ccccc1-c1nc(CO)c(CO)[nH]1 ZINC000197300978 179238260 /nfs/dbraw/zinc/23/82/60/179238260.db2.gz LBCYABAGTWFZNE-UHFFFAOYSA-N 0 0 218.256 1.370 10 0 BDAERN CCCSC[C@@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568265 347444386 /nfs/dbraw/zinc/44/43/86/347444386.db2.gz HVYCUUCSCGPTNM-ZCFIWIBFSA-N 0 0 230.289 1.516 10 0 BDAERN CCN[C@@](C)(COC)c1cn(C(C)(C)C)nn1 ZINC000616568576 347447561 /nfs/dbraw/zinc/44/75/61/347447561.db2.gz CHTFZYPRZCRPSM-LBPRGKRZSA-N 0 0 240.351 1.504 10 0 BDAERN Cc1cc(Br)cc(N)c1NC(N)=O ZINC000036744378 347448548 /nfs/dbraw/zinc/44/85/48/347448548.db2.gz HUWVMTFAMVHQLW-UHFFFAOYSA-N 0 0 244.092 1.830 10 0 BDAERN CCC(C)(C)NC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380471 537990434 /nfs/dbraw/zinc/99/04/34/537990434.db2.gz NXPUPPPYCDXTTC-ZCFIWIBFSA-N 0 0 241.257 1.364 10 0 BDAERN O=C(CCC1CCCCC1)N[C@@H]1CCNC1=O ZINC000616973523 347544024 /nfs/dbraw/zinc/54/40/24/347544024.db2.gz ZIUIJFAGWYXXAL-LLVKDONJSA-N 0 0 238.331 1.352 10 0 BDAERN CCCC(CCC)C(=O)N[C@@H]1CCNC1=O ZINC000616960891 347536217 /nfs/dbraw/zinc/53/62/17/347536217.db2.gz OEJCKGAKDFJVHM-SNVBAGLBSA-N 0 0 226.320 1.208 10 0 BDAERN Cc1ccccc1C1(C(=O)[O-])CC[NH2+]CC1 ZINC000041232473 179255472 /nfs/dbraw/zinc/25/54/72/179255472.db2.gz HDKYJKXTOQCVFB-UHFFFAOYSA-N 0 0 219.284 1.701 10 0 BDAERN Cn1cc(C=O)c(-c2ccc(F)cn2)n1 ZINC000149879687 347543014 /nfs/dbraw/zinc/54/30/14/347543014.db2.gz WYUITELUTWJVAQ-UHFFFAOYSA-N 0 0 205.192 1.434 10 0 BDAERN Cc1ccccc1CC(=O)N1CC[C@@H](CCO)C1 ZINC000123018244 179257995 /nfs/dbraw/zinc/25/79/95/179257995.db2.gz KNNYBDUZRBPUCA-ZDUSSCGKSA-N 0 0 247.338 1.768 10 0 BDAERN O[C@H]1CCCC[C@H]1Nc1cc(F)ncn1 ZINC000150066964 347596026 /nfs/dbraw/zinc/59/60/26/347596026.db2.gz HHEXFLCHKBSLTB-SFYZADRCSA-N 0 0 211.240 1.331 10 0 BDAERN N[C@@H](CNC(=O)C1CCCCC1)C(F)(F)F ZINC000669380821 537992069 /nfs/dbraw/zinc/99/20/69/537992069.db2.gz XCKYLXYFQPSWKK-QMMMGPOBSA-N 0 0 238.253 1.573 10 0 BDAERN Cc1ccccc1CNC(=O)c1cc(N)cn1C ZINC000048265737 179280122 /nfs/dbraw/zinc/28/01/22/179280122.db2.gz DWORKCVHIUWBMY-UHFFFAOYSA-N 0 0 243.310 1.846 10 0 BDAERN O[C@@H]1CCC[C@@H]1CNc1cc(F)ncn1 ZINC000150129677 347766032 /nfs/dbraw/zinc/76/60/32/347766032.db2.gz RGSGDVNMGKYUPZ-HTQZYQBOSA-N 0 0 211.240 1.189 10 0 BDAERN C[C@H]1C[C@@H]1NC(=O)COCc1ccccc1 ZINC000075531265 347777720 /nfs/dbraw/zinc/77/77/20/347777720.db2.gz QWCWRARYAHMVMF-JQWIXIFHSA-N 0 0 219.284 1.728 10 0 BDAERN CC(C)Cc1ccccc1CS(N)(=O)=O ZINC000669380865 537992453 /nfs/dbraw/zinc/99/24/53/537992453.db2.gz ZCPXVBHFKPHACF-UHFFFAOYSA-N 0 0 227.329 1.674 10 0 BDAERN Cc1ccccc1C[C@@]1(C(=O)[O-])CCC[NH2+]C1 ZINC000041260705 179289586 /nfs/dbraw/zinc/28/95/86/179289586.db2.gz XYEGRFQTRMUIOT-AWEZNQCLSA-N 0 0 233.311 1.992 10 0 BDAERN CNS(=O)(=O)C[C@]1(C)[C@@H](C)[C@]1(F)Cl ZINC000669380780 537993023 /nfs/dbraw/zinc/99/30/23/537993023.db2.gz WOHDWDMOAVIHOE-FSDSQADBSA-N 0 0 229.704 1.096 10 0 BDAERN Cc1ccccc1C[C@H]1CC[C@H](C(=O)[O-])[NH2+]1 ZINC000083010735 179291833 /nfs/dbraw/zinc/29/18/33/179291833.db2.gz KTLHDSSBHPRICS-VXGBXAGGSA-N 0 0 219.284 1.743 10 0 BDAERN Cc1ccccc1Cc1nnc(CN)s1 ZINC000083303571 179292947 /nfs/dbraw/zinc/29/29/47/179292947.db2.gz MEBPXRWOQIGZBE-UHFFFAOYSA-N 0 0 219.313 1.896 10 0 BDAERN Cc1ccc(C)c([C@@]2(C(=O)[O-])CC[NH2+]C2)c1 ZINC000616570036 347883690 /nfs/dbraw/zinc/88/36/90/347883690.db2.gz BPUMPBGFIDSVCR-CYBMUJFWSA-N 0 0 219.284 1.619 10 0 BDAERN Cc1ccccc1[C@@H](C)[NH2+]C(C)(C)C(N)=O ZINC000040674178 179320343 /nfs/dbraw/zinc/32/03/43/179320343.db2.gz QYTATUBGTTWIBD-SNVBAGLBSA-N 0 0 220.316 1.910 10 0 BDAERN CCCn1cc(Br)cc1C(N)=O ZINC000036858216 347953122 /nfs/dbraw/zinc/95/31/22/347953122.db2.gz ZZEKAKXPSLZVLU-UHFFFAOYSA-N 0 0 231.093 1.760 10 0 BDAERN Cc1cccc(O)c1N1CCOCC1=O ZINC000725244212 537995046 /nfs/dbraw/zinc/99/50/46/537995046.db2.gz KJKULLMXRRUKGW-UHFFFAOYSA-N 0 0 207.229 1.064 10 0 BDAERN CCCCN(C[C@@H](O)CO)C(=O)OC(C)(C)C ZINC000669381435 537995727 /nfs/dbraw/zinc/99/57/27/537995727.db2.gz JRFFIFZFJJMLIQ-SNVBAGLBSA-N 0 0 247.335 1.377 10 0 BDAERN COC(=O)c1ccccc1OCCCO ZINC000196585176 347945007 /nfs/dbraw/zinc/94/50/07/347945007.db2.gz WVYPTZOAWPFYQU-UHFFFAOYSA-N 0 0 210.229 1.234 10 0 BDAERN CCc1c(N)c(=O)n(Cc2ccccc2)n1C ZINC000036947741 347987036 /nfs/dbraw/zinc/98/70/36/347987036.db2.gz NMZANLUDBJPOQE-UHFFFAOYSA-N 0 0 231.299 1.380 10 0 BDAERN Cc1ccccc1[C@H](C)NC(=O)CCNC(N)=O ZINC000047837624 179336039 /nfs/dbraw/zinc/33/60/39/179336039.db2.gz RUZRXSXLOOTFCN-JTQLQIEISA-N 0 0 249.314 1.231 10 0 BDAERN Cc1ccccc1[C@H](C)n1c(N)cc(=O)[nH]c1=O ZINC000049526116 179340084 /nfs/dbraw/zinc/34/00/84/179340084.db2.gz SWFCUYRJSJDVDE-VIFPVBQESA-N 0 0 245.282 1.037 10 0 BDAERN CSc1ccc(N2CCOCC2=O)cc1 ZINC000725244391 537998168 /nfs/dbraw/zinc/99/81/68/537998168.db2.gz NFRHKLBXUNYTBX-UHFFFAOYSA-N 0 0 223.297 1.772 10 0 BDAERN COC(=O)[C@]1(Cl)O[C@]12CO[C@H](C1CC1)C2 ZINC000669382483 537997596 /nfs/dbraw/zinc/99/75/96/537997596.db2.gz BCUILCSOHQZSAI-SFGNSQDASA-N 0 0 232.663 1.062 10 0 BDAERN Cc1cccnc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000089163124 179362492 /nfs/dbraw/zinc/36/24/92/179362492.db2.gz NNJVNMGGRHAUCD-QWRGUYRKSA-N 0 0 234.299 1.281 10 0 BDAERN Cc1cccnc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000085983712 179363163 /nfs/dbraw/zinc/36/31/63/179363163.db2.gz DEECXPPXHZEWGB-RYUDHWBXSA-N 0 0 248.326 1.671 10 0 BDAERN Cc1c2cc(O)ccc2nc(N)c1C[NH3+] ZINC000725244401 537998781 /nfs/dbraw/zinc/99/87/81/537998781.db2.gz NMKHGNSVCOIPOU-UHFFFAOYSA-N 0 0 203.245 1.290 10 0 BDAERN NNc1cnc(-c2c(F)cccc2F)cn1 ZINC000669382476 537999448 /nfs/dbraw/zinc/99/94/48/537999448.db2.gz AWHIXKPBAFMMIF-UHFFFAOYSA-N 0 0 222.198 1.707 10 0 BDAERN C[C@@H](NCC(=O)N(C)C)c1cc(F)ccc1F ZINC000037225350 348271951 /nfs/dbraw/zinc/27/19/51/348271951.db2.gz XBGQSEYPSBRKLK-MRVPVSSYSA-N 0 0 242.269 1.704 10 0 BDAERN COC(=O)[C@]1(CC(C)C)O[C@@]12CO[C@@H](C)C2 ZINC000669382538 538002272 /nfs/dbraw/zinc/00/22/72/538002272.db2.gz BJEHCWVEZIFWDP-DLOVCJGASA-N 0 0 228.288 1.522 10 0 BDAERN O=C(Cn1cncn1)c1cccc(Cl)c1 ZINC000037340866 348331669 /nfs/dbraw/zinc/33/16/69/348331669.db2.gz ZKSDOTXVEMXVDL-UHFFFAOYSA-N 0 0 221.647 1.814 10 0 BDAERN CCC[C@@H]1COC[C@]12O[C@@]2(Cl)C(=O)OC ZINC000669382529 538002320 /nfs/dbraw/zinc/00/23/20/538002320.db2.gz BHLKYMJPRGMCNI-JEZHCXPESA-N 0 0 234.679 1.310 10 0 BDAERN C[NH+](C)[C@@](C)(C(=O)[O-])c1cccc(O)c1 ZINC000037357971 348346796 /nfs/dbraw/zinc/34/67/96/348346796.db2.gz QVHYQJLKEZKDRO-LLVKDONJSA-N 0 0 209.245 1.254 10 0 BDAERN Cn1cnnc1Sc1nsnc1Cl ZINC000037372577 348357095 /nfs/dbraw/zinc/35/70/95/348357095.db2.gz JQQNRPZPWLUVJD-UHFFFAOYSA-N 0 0 233.709 1.471 10 0 BDAERN 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/nfs/dbraw/zinc/01/37/35/180013735.db2.gz LFQSODUWQATMBO-UHFFFAOYSA-N 0 0 236.300 1.923 10 0 BDAERN Cc1nc(NCCC(C)C)n2c(=O)[nH]nc2c1C ZINC000057330348 180016972 /nfs/dbraw/zinc/01/69/72/180016972.db2.gz WIPDITSDDJYXOK-UHFFFAOYSA-N 0 0 249.318 1.492 10 0 BDAERN COC[C@H](C)C(=O)N[C@@H](C)CSC ZINC000131915999 191018812 /nfs/dbraw/zinc/01/88/12/191018812.db2.gz OWHIRIYSWGBMOW-YUMQZZPRSA-N 0 0 205.323 1.137 10 0 BDAERN Cc1nc([C@H](C)NCC(=O)N(C)C)cs1 ZINC000036915578 180049599 /nfs/dbraw/zinc/04/95/99/180049599.db2.gz SKZGJOKSKUWFNP-ZETCQYMHSA-N 0 0 227.333 1.190 10 0 BDAERN Cc1nc([C@H]([NH3+])CC(=O)[O-])sc1C ZINC000082912437 180052910 /nfs/dbraw/zinc/05/29/10/180052910.db2.gz VNXAIZQNICSDNE-ZCFIWIBFSA-N 0 0 200.263 1.234 10 0 BDAERN Cc1nc2c(nccc2C(=O)N[C@H]2C[C@@H]2C)[nH]1 ZINC000333297588 180062271 /nfs/dbraw/zinc/06/22/71/180062271.db2.gz SHQWBBFKDOLKEJ-RCOVLWMOSA-N 0 0 230.271 1.405 10 0 BDAERN Cc1nc2c(Cl)nc(Cl)cn2c1N ZINC000299890393 180064056 /nfs/dbraw/zinc/06/40/56/180064056.db2.gz YWIPLTUJBSGICV-UHFFFAOYSA-N 0 0 217.059 1.927 10 0 BDAERN CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1CF ZINC000090411785 191022808 /nfs/dbraw/zinc/02/28/08/191022808.db2.gz MZJMMRVKXQOTDV-SFYZADRCSA-N 0 0 219.256 1.326 10 0 BDAERN CC[C@@](N)(COCCOC)C(F)(F)F ZINC000725255370 538051768 /nfs/dbraw/zinc/05/17/68/538051768.db2.gz ODVBNQNLNPBSJR-SSDOTTSWSA-N 0 0 215.215 1.319 10 0 BDAERN CCOC(=O)[C@@H]1C(=O)Nc2ccc(Cl)cc21 ZINC000725255658 538053809 /nfs/dbraw/zinc/05/38/09/538053809.db2.gz HJZSKJXMIDVERX-VIFPVBQESA-N 0 0 239.658 1.939 10 0 BDAERN O=C([O-])[C@H]1Cc2c(F)ccc(F)c2C[NH2+]1 ZINC000725256095 538055376 /nfs/dbraw/zinc/05/53/76/538055376.db2.gz TYIMROBDVJLQGR-SECBINFHSA-N 0 0 213.183 1.064 10 0 BDAERN Cc1nc2ccc(N[C@@H]3C[C@@H]3C)nn2n1 ZINC000287864385 180097117 /nfs/dbraw/zinc/09/71/17/180097117.db2.gz MHOZEWMYDPUYSP-POYBYMJQSA-N 0 0 203.249 1.253 10 0 BDAERN Cc1nc2n(c1Br)CCN[C@@H]2C ZINC000098095575 180109680 /nfs/dbraw/zinc/10/96/80/180109680.db2.gz QLQAVGHTJLHJCT-ZCFIWIBFSA-N 0 0 230.109 1.618 10 0 BDAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@@H]1CC1(C)C ZINC000119697064 180111123 /nfs/dbraw/zinc/11/11/23/180111123.db2.gz OMFXVXITZOVJAL-UWVGGRQHSA-N 0 0 248.330 1.584 10 0 BDAERN CC(C)C[C@H](C)NC(=O)N[C@H]1CCO[C@@H]1C ZINC000133233561 191038834 /nfs/dbraw/zinc/03/88/34/191038834.db2.gz PDWHTTSPDDGEOA-AXFHLTTASA-N 0 0 228.336 1.898 10 0 BDAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccoc1 ZINC000177691987 180111260 /nfs/dbraw/zinc/11/12/60/180111260.db2.gz YDULYUUAOARMPL-SNVBAGLBSA-N 0 0 246.270 1.444 10 0 BDAERN CC[C@@H]1COCCN1c1ccnc(Cl)n1 ZINC000051849591 350161254 /nfs/dbraw/zinc/16/12/54/350161254.db2.gz XNTWFZKXJUZQNJ-MRVPVSSYSA-N 0 0 227.695 1.745 10 0 BDAERN Cc1nc2nc(Cl)c(Cl)nc2[nH]1 ZINC000001754743 180114253 /nfs/dbraw/zinc/11/42/53/180114253.db2.gz SGMVVHZNMQFAEE-UHFFFAOYSA-N 0 0 203.032 1.968 10 0 BDAERN Cc1nc2ncc(Br)nc2[nH]1 ZINC000013366890 180114555 /nfs/dbraw/zinc/11/45/55/180114555.db2.gz WNMMZMFQRGHMCV-UHFFFAOYSA-N 0 0 213.038 1.424 10 0 BDAERN Cc1nc2ccccn2c1-c1nnco1 ZINC000003256284 180105199 /nfs/dbraw/zinc/10/51/99/180105199.db2.gz UENHYJBWTVEINR-UHFFFAOYSA-N 0 0 200.201 1.693 10 0 BDAERN Cc1ncc(C(=O)N[C@@H](C)[C@H]2CCCO2)c(C)n1 ZINC000182875220 180131458 /nfs/dbraw/zinc/13/14/58/180131458.db2.gz RQROGYOHYCLWCO-JOYOIKCWSA-N 0 0 249.314 1.391 10 0 BDAERN CC(=O)N1CCC[C@@H](CNC(F)(F)F)C1 ZINC000095082850 191053758 /nfs/dbraw/zinc/05/37/58/191053758.db2.gz OIYRRZVYKXGBIX-QMMMGPOBSA-N 0 0 224.226 1.354 10 0 BDAERN CC(=O)N1CCC[C@H](CNC(F)(F)F)C1 ZINC000095082849 191054009 /nfs/dbraw/zinc/05/40/09/191054009.db2.gz OIYRRZVYKXGBIX-MRVPVSSYSA-N 0 0 224.226 1.354 10 0 BDAERN CC(=O)N1CCCC[C@H]1CNC(F)(F)F ZINC000095082855 191054158 /nfs/dbraw/zinc/05/41/58/191054158.db2.gz AZNQODUMKQWHDU-QMMMGPOBSA-N 0 0 224.226 1.497 10 0 BDAERN O=C([O-])[C@H]1C[C@H](OCc2ccccc2)C[NH2+]1 ZINC000034770185 259411327 /nfs/dbraw/zinc/41/13/27/259411327.db2.gz RJFJRYVMVNICCP-WDEREUQCSA-N 0 0 221.256 1.018 10 0 BDAERN O=C1CN[C@@H](c2cccc(Br)c2)N1 ZINC000042785043 350178616 /nfs/dbraw/zinc/17/86/16/350178616.db2.gz RHMXFUOSLZSTGJ-SECBINFHSA-N 0 0 241.088 1.167 10 0 BDAERN Cc1nc2ncnn2c(N)c1-c1cccc(F)c1 ZINC000090558566 180116250 /nfs/dbraw/zinc/11/62/50/180116250.db2.gz WKWANNNUOYUKOD-UHFFFAOYSA-N 0 0 243.245 1.821 10 0 BDAERN O=C(C1=C(O)C2(CCCC2)OC1)C(F)F ZINC000725257674 538065959 /nfs/dbraw/zinc/06/59/59/538065959.db2.gz VXEDINQOHHNHPM-LURJTMIESA-N 0 0 218.199 1.349 10 0 BDAERN Cc1cnn2c1[nH]c(=O)cc2-c1ccnn1C ZINC000725257810 538067079 /nfs/dbraw/zinc/06/70/79/538067079.db2.gz XSZYYJQRXJBDSI-UHFFFAOYSA-N 0 0 229.243 1.144 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@H]1C[C@H]1C ZINC000052268532 180163670 /nfs/dbraw/zinc/16/36/70/180163670.db2.gz HFBVLESSYUEFNC-LDWIPMOCSA-N 0 0 205.261 1.110 10 0 BDAERN Cc1ncc(N)cc1C(=O)OC(F)F ZINC000041047956 180164163 /nfs/dbraw/zinc/16/41/63/180164163.db2.gz CILMASLNFJLUSY-UHFFFAOYSA-N 0 0 202.160 1.352 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CC[C@@H](C)C1 ZINC000040716683 180164188 /nfs/dbraw/zinc/16/41/88/180164188.db2.gz VVEQXHNEWJKHNQ-MRVPVSSYSA-N 0 0 219.288 1.454 10 0 BDAERN CCOC(=O)[C@]1(O)CC[C@H](C)[C@@H](C)C1 ZINC000220768860 350186532 /nfs/dbraw/zinc/18/65/32/350186532.db2.gz WTWCVKVWMNWNEG-QXEWZRGKSA-N 0 0 200.278 1.737 10 0 BDAERN Cc1nccc(CNC(=O)c2ccc(N)cc2)n1 ZINC000038038107 180188280 /nfs/dbraw/zinc/18/82/80/180188280.db2.gz QYCPVNXJKXNYAK-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN Cc1ncccc1C(=O)N[C@@H]1CCCCC[C@H]1O ZINC000135902517 180213970 /nfs/dbraw/zinc/21/39/70/180213970.db2.gz CDJZSJGSUWUBFH-CHWSQXEVSA-N 0 0 248.326 1.813 10 0 BDAERN COC(=O)c1cncnc1C(F)(F)F ZINC000071607025 350232172 /nfs/dbraw/zinc/23/21/72/350232172.db2.gz GYTYVBXQCOCNBO-UHFFFAOYSA-N 0 0 206.123 1.282 10 0 BDAERN Cc1nccn1-c1cc(C(N)=S)ccn1 ZINC000019489145 180229317 /nfs/dbraw/zinc/22/93/17/180229317.db2.gz BIBVTGIDXXDBSM-UHFFFAOYSA-N 0 0 218.285 1.210 10 0 BDAERN C[C@@H]1COC[C@@H](CO)C(=O)N1Cc1ccccc1 ZINC000222952723 350257098 /nfs/dbraw/zinc/25/70/98/350257098.db2.gz ZIOHWWJZCYCTNG-DGCLKSJQSA-N 0 0 249.310 1.042 10 0 BDAERN O=C1Nc2nccc(Cl)c2CN1CCCO ZINC000222945993 350257163 /nfs/dbraw/zinc/25/71/63/350257163.db2.gz AXTVVYXYEQCFPB-UHFFFAOYSA-N 0 0 241.678 1.465 10 0 BDAERN COC(=O)[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000034193295 350257581 /nfs/dbraw/zinc/25/75/81/350257581.db2.gz XTGJDTNZFLFBHC-JTQLQIEISA-N 0 0 223.203 1.492 10 0 BDAERN CCCN(C(=O)[C@H]1CC[C@@H](C)O1)C1CC1 ZINC000152434631 323315473 /nfs/dbraw/zinc/31/54/73/323315473.db2.gz AEMVRSUADIVZIH-MWLCHTKSSA-N 0 0 211.305 1.955 10 0 BDAERN C[C@H]1Oc2cccc(C[NH3+])c2C[C@@H]1C(=O)[O-] ZINC000725258879 538077637 /nfs/dbraw/zinc/07/76/37/538077637.db2.gz ALJRGNUOAPDPFC-APPZFPTMSA-N 0 0 221.256 1.170 10 0 BDAERN COc1cc(N)c(CCCCO)c(OC)c1 ZINC000222922137 350255800 /nfs/dbraw/zinc/25/58/00/350255800.db2.gz SCNOCUNCZCZCLR-UHFFFAOYSA-N 0 0 225.288 1.601 10 0 BDAERN C[C@@H]1CN[C@@H](C(=O)OC(C)(C)C)[C@@H](C)C1 ZINC000725261731 538087288 /nfs/dbraw/zinc/08/72/88/538087288.db2.gz DTDIKBQHOGBWET-LPEHRKFASA-N 0 0 213.321 1.962 10 0 BDAERN CCOC(=O)/C=C/c1cnn2ccccc12 ZINC000725262004 538087769 /nfs/dbraw/zinc/08/77/69/538087769.db2.gz QPBZFHWUPPMLNH-VOTSOKGWSA-N 0 0 216.240 1.911 10 0 BDAERN Cc1cnn(Cc2nnsc2Cl)c1 ZINC000037677251 350286288 /nfs/dbraw/zinc/28/62/88/350286288.db2.gz QAEUIZMRPOLVCA-UHFFFAOYSA-N 0 0 214.681 1.745 10 0 BDAERN CC(=O)[C@H](C)n1cc(Br)cn1 ZINC000038054558 350300935 /nfs/dbraw/zinc/30/09/35/350300935.db2.gz NUEOXLZFVHZRMS-YFKPBYRVSA-N 0 0 217.066 1.796 10 0 BDAERN Nc1ccc(-n2cc(Br)cn2)cn1 ZINC000038053952 350300987 /nfs/dbraw/zinc/30/09/87/350300987.db2.gz KZRJOPLVYISLNN-UHFFFAOYSA-N 0 0 239.076 1.612 10 0 BDAERN Cc1nnc([C@H](C)Nc2cccnn2)s1 ZINC000309133184 323318866 /nfs/dbraw/zinc/31/88/66/323318866.db2.gz RLYFVFARYPHKDZ-LURJTMIESA-N 0 0 221.289 1.810 10 0 BDAERN Cc1c(CO)nnn1[C@H]1CCNc2ccccc21 ZINC000725263021 538089654 /nfs/dbraw/zinc/08/96/54/538089654.db2.gz DHVRMBJXHWTCIL-ZDUSSCGKSA-N 0 0 244.298 1.484 10 0 BDAERN Cc1ncsc1-c1nc(CNC(C)C)no1 ZINC000051861250 180302531 /nfs/dbraw/zinc/30/25/31/180302531.db2.gz SMRQJKYIANQNTO-UHFFFAOYSA-N 0 0 238.316 2.000 10 0 BDAERN Cc1nn(-c2ccc(F)cn2)c(C)c1N ZINC000041045529 180328804 /nfs/dbraw/zinc/32/88/04/180328804.db2.gz AKTDLMNSFVSGMR-UHFFFAOYSA-N 0 0 206.224 1.605 10 0 BDAERN CCNc1c(F)cc(C(N)=O)cc1F ZINC000063004994 350377600 /nfs/dbraw/zinc/37/76/00/350377600.db2.gz BBDLKUDSGHWAFD-UHFFFAOYSA-N 0 0 200.188 1.496 10 0 BDAERN Cc1nn(C)c(C)c1NC(=O)c1ccccc1N ZINC000000141529 180344155 /nfs/dbraw/zinc/34/41/55/180344155.db2.gz DTXADEOXNLZPHF-UHFFFAOYSA-N 0 0 244.298 1.871 10 0 BDAERN Cc1nn(C)c(C)c1N[C@@H]1CCSC1 ZINC000020134658 180345752 /nfs/dbraw/zinc/34/57/52/180345752.db2.gz VWASRMWJBPUDIA-SECBINFHSA-N 0 0 211.334 1.954 10 0 BDAERN Cc1nn(C)c(OC2CCCC2)c1C=O ZINC000026513793 180360269 /nfs/dbraw/zinc/36/02/69/180360269.db2.gz HYESEPMUADBKIR-UHFFFAOYSA-N 0 0 208.261 1.862 10 0 BDAERN Cc1nn(C)c(N(C)CCc2ccccn2)c1N ZINC000036748986 180351567 /nfs/dbraw/zinc/35/15/67/180351567.db2.gz APRWVVDFVALDEJ-UHFFFAOYSA-N 0 0 245.330 1.385 10 0 BDAERN Cc1nn(C)c(N(C)CC2CCCC2)c1CO ZINC000104350931 180351977 /nfs/dbraw/zinc/35/19/77/180351977.db2.gz CKSUUAWMZIGHJK-UHFFFAOYSA-N 0 0 237.347 1.847 10 0 BDAERN Cc1nn(C)c(N2CCC[C@@H](C)C2)c1C[NH3+] ZINC000020469595 180355070 /nfs/dbraw/zinc/35/50/70/180355070.db2.gz UHZKZHHGEIYPGM-SECBINFHSA-N 0 0 222.336 1.424 10 0 BDAERN Cc1nn(C)c(NC[C@@H]2CCCOC2)c1N ZINC000044981919 180358607 /nfs/dbraw/zinc/35/86/07/180358607.db2.gz WNVOBVKRVQFNPG-VIFPVBQESA-N 0 0 224.308 1.149 10 0 BDAERN Cc1nn(C)cc1C(=O)N1CCS[C@@H](C)C1 ZINC000113171855 180367892 /nfs/dbraw/zinc/36/78/92/180367892.db2.gz UNBZNQLVQCDEFN-QMMMGPOBSA-N 0 0 239.344 1.306 10 0 BDAERN CC(=O)N[C@H]1CCc2ccccc2C1=O ZINC000033994116 350468007 /nfs/dbraw/zinc/46/80/07/350468007.db2.gz UYOZHOUPIHNUJN-NSHDSACASA-N 0 0 203.241 1.320 10 0 BDAERN COC[C@@H]1CN(c2ncccc2N)CC1(C)C ZINC000409434216 350473397 /nfs/dbraw/zinc/47/33/97/350473397.db2.gz OOCRYJRAGMWKKE-JTQLQIEISA-N 0 0 235.331 1.773 10 0 BDAERN Cc1nn(C)cc1[C@@H](C)NCc1cc[nH]n1 ZINC000020350025 180379094 /nfs/dbraw/zinc/37/90/94/180379094.db2.gz JEKXVSJUXXOULT-MRVPVSSYSA-N 0 0 219.292 1.302 10 0 BDAERN O=C(Cc1ccsc1)N1CC[C@H](CCO)C1 ZINC000162955255 350478395 /nfs/dbraw/zinc/47/83/95/350478395.db2.gz NXXYKTSMESYMHV-SNVBAGLBSA-N 0 0 239.340 1.522 10 0 BDAERN Nc1ccccc1N1CC[C@@H](O)[C@H](CCF)C1 ZINC000409435894 350478460 /nfs/dbraw/zinc/47/84/60/350478460.db2.gz XDOBWTAJPXVTED-ZWNOBZJWSA-N 0 0 238.306 1.816 10 0 BDAERN Cc1nn([C@@H]2CCCC[C@H]2O)c(N)c1Cl ZINC000054599871 180392172 /nfs/dbraw/zinc/39/21/72/180392172.db2.gz BYCQHYGGYLFDGX-HTQZYQBOSA-N 0 0 229.711 1.903 10 0 BDAERN Cc1nn([C@H]2CCC[C@H]2O)c(N)c1Cl ZINC000054599390 180393059 /nfs/dbraw/zinc/39/30/59/180393059.db2.gz HWIXBHNBEIASPB-NKWVEPMBSA-N 0 0 215.684 1.513 10 0 BDAERN Cc1nn([C@H](C)C(=O)NC(C)C)c(C)c1N ZINC000020420524 180393228 /nfs/dbraw/zinc/39/32/28/180393228.db2.gz LXPBSCWMTBIVQC-SECBINFHSA-N 0 0 224.308 1.168 10 0 BDAERN Cc1nc2c(Br)c(C)[nH]n2n1 ZINC000090373640 180395197 /nfs/dbraw/zinc/39/51/97/180395197.db2.gz CAHBBXBPPPKVFB-UHFFFAOYSA-N 0 0 215.054 1.437 10 0 BDAERN Cc1nnc(C(=O)c2ccccc2)n1C ZINC000075870711 180399768 /nfs/dbraw/zinc/39/97/68/180399768.db2.gz HIGGSIXAOWLNKY-UHFFFAOYSA-N 0 0 201.229 1.355 10 0 BDAERN O=[S@](C[C@H]1CO1)c1ccc(F)c(Cl)c1 ZINC000227965740 350520794 /nfs/dbraw/zinc/52/07/94/350520794.db2.gz ZDGZYKREHHUBQW-RWBAJPLHSA-N 0 0 234.679 1.986 10 0 BDAERN COC(=O)CCCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000163498670 350522743 /nfs/dbraw/zinc/52/27/43/350522743.db2.gz NGQPSWGUWKBJKP-VHSXEESVSA-N 0 0 243.303 1.013 10 0 BDAERN CCCOc1ccc2c(c1)O[C@@H](C(=O)OC)C2 ZINC000725266461 538094853 /nfs/dbraw/zinc/09/48/53/538094853.db2.gz QAPNHPQECCGYCF-GFCCVEGCSA-N 0 0 236.267 1.952 10 0 BDAERN CC(C)[C@H]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000231017009 350569728 /nfs/dbraw/zinc/56/97/28/350569728.db2.gz AYKWHOPOHZUELF-DTWKUNHWSA-N 0 0 205.323 1.490 10 0 BDAERN C[C@@H](O)CCNc1nc(Cl)ccc1N ZINC000228446648 350542676 /nfs/dbraw/zinc/54/26/76/350542676.db2.gz FGKBNOSQDQPUCB-ZCFIWIBFSA-N 0 0 215.684 1.500 10 0 BDAERN COc1ccc2[nH]c(C(C)(C)O)nc2c1 ZINC000083187431 538095718 /nfs/dbraw/zinc/09/57/18/538095718.db2.gz ATDSBXYMZNKRHB-UHFFFAOYSA-N 0 0 206.245 1.799 10 0 BDAERN CC[C@H](C)NC(=O)[C@@H]1CCc2nc(C)[nH]c2C1 ZINC000220580308 490616497 /nfs/dbraw/zinc/61/64/97/490616497.db2.gz YZQGMDJBGGYGOG-WCBMZHEXSA-N 0 0 235.331 1.738 10 0 BDAERN C[C@@H]1CC[C@H](NS(=O)(=O)C(F)F)C1 ZINC000128832424 350567144 /nfs/dbraw/zinc/56/71/44/350567144.db2.gz AADQLSGQNZXKQP-RITPCOANSA-N 0 0 213.249 1.317 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1ccncn1 ZINC000725266241 538096228 /nfs/dbraw/zinc/09/62/28/538096228.db2.gz BAXDVVGNOGNPOA-UHFFFAOYSA-N 0 0 247.258 1.217 10 0 BDAERN Cc1nnc2n1N[C@H]1CCCC[C@@H]1S2 ZINC000036151952 180450841 /nfs/dbraw/zinc/45/08/41/180450841.db2.gz BHEROXLYHBWRIE-YUMQZZPRSA-N 0 0 210.306 1.547 10 0 BDAERN CCC[C@@H](N)c1nc(C2([NH3+])CCC2)no1 ZINC000309499033 350614403 /nfs/dbraw/zinc/61/44/03/350614403.db2.gz ULWQJLPXFSWIJW-SSDOTTSWSA-N 0 0 210.281 1.207 10 0 BDAERN CC(C)[C@H]([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266622 538097032 /nfs/dbraw/zinc/09/70/32/538097032.db2.gz VZDDJQOGRFERFI-ZETCQYMHSA-N 0 0 240.307 1.416 10 0 BDAERN Fc1ccc(-c2nc(Cc3nn[nH]n3)co2)cc1 ZINC000095234680 350657999 /nfs/dbraw/zinc/65/79/99/350657999.db2.gz FMLFKMDIFVHJLK-UHFFFAOYSA-N 0 0 245.217 1.585 10 0 BDAERN Cc1noc([C@@H](C)[C@@H](O)C(F)(F)F)n1 ZINC000082579637 180496086 /nfs/dbraw/zinc/49/60/86/180496086.db2.gz RINQQQGBVWQKEJ-WVZVXSGGSA-N 0 0 210.155 1.405 10 0 BDAERN Nc1cc(Cl)c(NCCO)c(Cl)c1 ZINC000236327807 350733986 /nfs/dbraw/zinc/73/39/86/350733986.db2.gz JTNMKSAKVFSJSE-UHFFFAOYSA-N 0 0 221.087 1.980 10 0 BDAERN Cc1cc(N[C@@H]2CCC[C@H]2O)nnc1C ZINC000302692778 191121334 /nfs/dbraw/zinc/12/13/34/191121334.db2.gz VPJRNLMQRIHRAQ-NXEZZACHSA-N 0 0 207.277 1.419 10 0 BDAERN CC[N@@H+]1CCCOC[C@@H]1c1cccc(C(N)=O)c1 ZINC000616599964 350777785 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/nfs/dbraw/zinc/98/76/03/351987603.db2.gz BYNFXKDUCVCPAG-LBPRGKRZSA-N 0 0 249.133 1.858 10 0 BDAERN OCc1cncc(F)c1Br ZINC000307330885 352046981 /nfs/dbraw/zinc/04/69/81/352046981.db2.gz OFYABAXPACMBNV-UHFFFAOYSA-N 0 0 206.014 1.476 10 0 BDAERN Cn1cc([C@H]2CCN(C(=O)CC3CCC3)C2)cn1 ZINC000173513745 180672755 /nfs/dbraw/zinc/67/27/55/180672755.db2.gz RNUJGIOTLYWKLY-LBPRGKRZSA-N 0 0 247.342 1.926 10 0 BDAERN C[C@@H]1CC[C@]1(O)c1c(Br)nnn1C ZINC000307347082 352102475 /nfs/dbraw/zinc/10/24/75/352102475.db2.gz MSBWDEAYGSLWQM-SVGQVSJJSA-N 0 0 246.108 1.195 10 0 BDAERN C[C@H]1N=C([C@H]2CCC(F)(F)C2)NC1=O ZINC000300906482 363116229 /nfs/dbraw/zinc/11/62/29/363116229.db2.gz OGTLIUPJUBNHRI-RITPCOANSA-N 0 0 202.204 1.339 10 0 BDAERN CSC1CC[NH+]([C@@H]2CC[C@H]2C(=O)[O-])CC1 ZINC000300907777 363116622 /nfs/dbraw/zinc/11/66/22/363116622.db2.gz WWJIBTJPSODZDN-NXEZZACHSA-N 0 0 229.345 1.677 10 0 BDAERN CCc1cc(NS(N)(=O)=O)ccc1C ZINC000300948397 363175898 /nfs/dbraw/zinc/17/58/98/363175898.db2.gz 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BDAERN COC(=O)c1nsc(-c2ccccc2)n1 ZINC000067175727 383915479 /nfs/dbraw/zinc/91/54/79/383915479.db2.gz KWOXZCRALHFXKS-UHFFFAOYSA-N 0 0 220.253 1.992 10 0 BDAERN Nc1nc(-c2ccc3cnccc3n2)ns1 ZINC000067173708 383915809 /nfs/dbraw/zinc/91/58/09/383915809.db2.gz HUIVJSIYQPWTFO-UHFFFAOYSA-N 0 0 229.268 1.731 10 0 BDAERN CC/C=C(\C)C(=O)N1CCC[C@H](O)[C@H]1C ZINC000295928153 383887956 /nfs/dbraw/zinc/88/79/56/383887956.db2.gz FCEHTBTZDWQMIQ-FSZCPTMNSA-N 0 0 211.305 1.715 10 0 BDAERN CC[C@](C)(O)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000230173685 383892380 /nfs/dbraw/zinc/89/23/80/383892380.db2.gz FGSSHCYCRHJHTG-NHCYSSNCSA-N 0 0 213.321 1.700 10 0 BDAERN COc1c(C(C)=O)cc(C#N)cc1[N+](=O)[O-] ZINC000575648382 383895591 /nfs/dbraw/zinc/89/55/91/383895591.db2.gz PUQIKMGKIWGKDI-UHFFFAOYSA-N 0 0 220.184 1.678 10 0 BDAERN COC(=O)c1cc2ncc(C=O)cc2n1C ZINC000037593631 383985554 /nfs/dbraw/zinc/98/55/54/383985554.db2.gz MKUTZMNGQHIHJG-UHFFFAOYSA-N 0 0 218.212 1.172 10 0 BDAERN O=C([O-])[C@@H]1CCS[C@@H](C2CCCC2)[NH2+]1 ZINC000050271438 383988380 /nfs/dbraw/zinc/98/83/80/383988380.db2.gz RDQUUUUNEQKANE-IUCAKERBSA-N 0 0 215.318 1.682 10 0 BDAERN COc1c(C(C)=O)ccc([N+](=O)[O-])c1C#N ZINC000575649765 383991797 /nfs/dbraw/zinc/99/17/97/383991797.db2.gz UJEXAMOMUTZDEY-UHFFFAOYSA-N 0 0 220.184 1.678 10 0 BDAERN CCCCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112660720 383936794 /nfs/dbraw/zinc/93/67/94/383936794.db2.gz ZRCYVQCMNPPQJP-SNVBAGLBSA-N 0 0 236.319 1.289 10 0 BDAERN CC(=O)n1ncc2ncc(Br)cc21 ZINC000089157539 383938115 /nfs/dbraw/zinc/93/81/15/383938115.db2.gz DXLKIGFFFNFTHS-UHFFFAOYSA-N 0 0 240.060 1.854 10 0 BDAERN COC(=O)c1c2[nH]nc(C)c2cc(Cl)c1N ZINC000089200405 383943215 /nfs/dbraw/zinc/94/32/15/383943215.db2.gz MBSMIYOAKXBFAB-UHFFFAOYSA-N 0 0 239.662 1.894 10 0 BDAERN Nc1n[nH]c2c1cc(C(F)(F)F)cc2N ZINC000089200617 383944041 /nfs/dbraw/zinc/94/40/41/383944041.db2.gz ZRBIRODWUCDBLY-UHFFFAOYSA-N 0 0 216.166 1.746 10 0 BDAERN CNS(=O)(=O)c1cccc2cc[nH]c21 ZINC000089209429 383947476 /nfs/dbraw/zinc/94/74/76/383947476.db2.gz BUPVDMZXHOMPTF-UHFFFAOYSA-N 0 0 210.258 1.076 10 0 BDAERN CCc1cc(CO)cc([N+](=O)[O-])c1C#N ZINC000575649071 383947778 /nfs/dbraw/zinc/94/77/78/383947778.db2.gz TVVJZVWPWVMFCD-UHFFFAOYSA-N 0 0 206.201 1.521 10 0 BDAERN O=C([C@H]1CCCO1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000113898283 384010803 /nfs/dbraw/zinc/01/08/03/384010803.db2.gz GHNOJMOQETVANN-NWDGAFQWSA-N 0 0 249.314 1.642 10 0 BDAERN O=C([C@@H]1CCCO1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000113898280 384011332 /nfs/dbraw/zinc/01/13/32/384011332.db2.gz GHNOJMOQETVANN-RYUDHWBXSA-N 0 0 249.314 1.642 10 0 BDAERN CC[C@@]1(O)CCC12CCN(C(=O)C1CC1)CC2 ZINC000257183808 384048992 /nfs/dbraw/zinc/04/89/92/384048992.db2.gz SHAHKXHEMVZOJO-CQSZACIVSA-N 0 0 237.343 1.940 10 0 BDAERN O=C(CC1=C2CCCC[C@@H]2NC1=O)NC1CC1 ZINC000257183498 384050692 /nfs/dbraw/zinc/05/06/92/384050692.db2.gz RRRZGEWVCVHOEO-NSHDSACASA-N 0 0 234.299 1.024 10 0 BDAERN CCc1ccccc1[C@@H](C(=O)[O-])[NH+](C)C ZINC000052204874 384031777 /nfs/dbraw/zinc/03/17/77/384031777.db2.gz BTVBVVRUUGKRLG-NSHDSACASA-N 0 0 207.273 1.936 10 0 BDAERN Cc1nc(CN2CCCC[C@@H]2c2cn[nH]c2)no1 ZINC000114482812 384039353 /nfs/dbraw/zinc/03/93/53/384039353.db2.gz SOSCIBJRQKXHDH-LLVKDONJSA-N 0 0 247.302 1.828 10 0 BDAERN Cc1nnc(CN2CCCC[C@H]2c2cn[nH]c2)o1 ZINC000114482160 384039510 /nfs/dbraw/zinc/03/95/10/384039510.db2.gz WGSAYIDUCKUQMU-NSHDSACASA-N 0 0 247.302 1.828 10 0 BDAERN C[C@@H](O)CCNC(=O)[C@@H]([NH3+])CC1CCCCC1 ZINC000310216374 384087382 /nfs/dbraw/zinc/08/73/82/384087382.db2.gz IVRWDFBKNTUVNL-PWSUYJOCSA-N 0 0 242.363 1.171 10 0 BDAERN CC(=O)c1ccc(N2CC[C@@H](C)[C@@H](O)C2)nc1 ZINC000221199691 384057645 /nfs/dbraw/zinc/05/76/45/384057645.db2.gz BCLNIZLEFDGVDZ-SKDRFNHKSA-N 0 0 234.299 1.491 10 0 BDAERN COC(=O)c1ccc2ncnc(OC)c2c1 ZINC000090513464 384057632 /nfs/dbraw/zinc/05/76/32/384057632.db2.gz JKKYSYOVHPLTKP-UHFFFAOYSA-N 0 0 218.212 1.425 10 0 BDAERN CCCC(=O)N[C@@H]1CCc2nc(CC)nn2C1 ZINC000114865058 384058759 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BDAERN Cc1ccc(N[C@@H]2C[N@@H+](C)C[C@@H]2C)cn1 ZINC000309159199 384184567 /nfs/dbraw/zinc/18/45/67/384184567.db2.gz YETGCZSJNJMABJ-JOYOIKCWSA-N 0 0 205.305 1.752 10 0 BDAERN CCN(C(=O)[C@H](C)COC)c1ccncc1 ZINC000117662995 384180470 /nfs/dbraw/zinc/18/04/70/384180470.db2.gz GHHBYWDFKJGURN-SNVBAGLBSA-N 0 0 222.288 1.717 10 0 BDAERN CCn1ncc2c1[nH]cc(Br)c2=O ZINC000156990906 384187038 /nfs/dbraw/zinc/18/70/38/384187038.db2.gz LOPDMEZXRURHAB-UHFFFAOYSA-N 0 0 242.076 1.507 10 0 BDAERN c1ccc2c(c1)OCC[C@@H]2NC1COC1 ZINC000082488618 384233581 /nfs/dbraw/zinc/23/35/81/384233581.db2.gz MGASCKQOQDJQHL-NSHDSACASA-N 0 0 205.257 1.499 10 0 BDAERN CSC1=NC[C@H](C)[C@H](O)N1c1ccccc1 ZINC000118922949 384218666 /nfs/dbraw/zinc/21/86/66/384218666.db2.gz JFYHSGINBJLCFM-ONGXEEELSA-O 0 0 237.348 1.607 10 0 BDAERN C[C@@H](CC1CC1)NC(=O)c1cnccn1 ZINC000112607257 384229779 /nfs/dbraw/zinc/22/97/79/384229779.db2.gz YIQGQLJRRCLSHJ-QMMMGPOBSA-N 0 0 205.261 1.395 10 0 BDAERN C[C@@H]1NC(=O)CC[C@H]1Nc1cccc(Cl)n1 ZINC000282348078 384243812 /nfs/dbraw/zinc/24/38/12/384243812.db2.gz WMCSSCMKAKPGSY-JGVFFNPUSA-N 0 0 239.706 1.814 10 0 BDAERN COc1ncccc1NCc1cnn(C)c1C ZINC000093649727 384258196 /nfs/dbraw/zinc/25/81/96/384258196.db2.gz NBAVKHXHYWUMAC-UHFFFAOYSA-N 0 0 232.287 1.744 10 0 BDAERN Cc1c(CN[C@@H]2COc3ccccc32)cnn1C ZINC000093650302 384259252 /nfs/dbraw/zinc/25/92/52/384259252.db2.gz RIJCADHVEYMECY-CYBMUJFWSA-N 0 0 243.310 1.952 10 0 BDAERN C[C@H](NC(=O)C1CC(C)C1)C(=O)OC(C)(C)C ZINC000533397081 384265194 /nfs/dbraw/zinc/26/51/94/384265194.db2.gz BVYINEPNXOHDPA-KYHHOPLUSA-N 0 0 241.331 1.879 10 0 BDAERN [NH3+][C@@H](C(=O)[O-])c1c[nH]c2c1cccc2Cl ZINC000074010730 384271403 /nfs/dbraw/zinc/27/14/03/384271403.db2.gz CQXOUPUXXCBLME-MRVPVSSYSA-N 0 0 224.647 1.906 10 0 BDAERN CC(C)[C@H](O)Cc1nc([C@H]2CCOC2)no1 ZINC000083718650 384322202 /nfs/dbraw/zinc/32/22/02/384322202.db2.gz ZTDBTQXCQHLGOR-DTWKUNHWSA-N 0 0 226.276 1.133 10 0 BDAERN CC[C@H]1C[C@@H]1Nc1ccnc(C(N)=O)c1 ZINC000225443139 384293371 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CC(=O)c1ccc([C@@H]2CCC[NH2+][C@@H]2C(=O)[O-])cc1 ZINC000757218564 582562489 /nfs/dbraw/zinc/56/24/89/582562489.db2.gz WHIZOTHXMXMMPC-STQMWFEESA-N 0 0 247.294 1.809 10 0 BDAERN O=Cc1cccc([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)c1 ZINC000757218023 582562685 /nfs/dbraw/zinc/56/26/85/582562685.db2.gz USQBOOYCQMZOHG-NEPJUHHUSA-N 0 0 233.267 1.277 10 0 BDAERN Cc1sc([C@@H]2C[NH2+]CC[C@@H]2[NH3+])cc1C(=O)[O-] ZINC000757234673 582563469 /nfs/dbraw/zinc/56/34/69/582563469.db2.gz LCPAOVFHIRLESU-BDAKNGLRSA-N 0 0 240.328 1.159 10 0 BDAERN C[C@@H]1C[C@H](C)n2ncc(C(=O)N(C)C)c2N1 ZINC000235362826 582567159 /nfs/dbraw/zinc/56/71/59/582567159.db2.gz RQJCSRTYHXIWTC-SFYZADRCSA-N 0 0 222.292 1.350 10 0 BDAERN Cc1csc([C@H]2NCCc3nc[nH]c32)n1 ZINC000400480207 582579340 /nfs/dbraw/zinc/57/93/40/582579340.db2.gz COQMYEGMHWVHHQ-VIFPVBQESA-N 0 0 220.301 1.410 10 0 BDAERN CC[C@H](C)c1ncc(C(=O)OC)c(=O)[nH]1 ZINC000300876120 582594795 /nfs/dbraw/zinc/59/47/95/582594795.db2.gz KTJYRGLLIIJIFV-LURJTMIESA-N 0 0 210.233 1.482 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/nfs/dbraw/zinc/83/65/92/582836592.db2.gz SVTBKMFWFKGCCT-VXGBXAGGSA-N 0 0 246.314 1.700 10 0 BDAERN Nc1cccn(CC[C@@H]2CC2(F)F)c1=O ZINC000701022660 582849514 /nfs/dbraw/zinc/84/95/14/582849514.db2.gz WEIYBYAZKMVQHG-SSDOTTSWSA-N 0 0 214.215 1.476 10 0 BDAERN COP(=O)(CC(=O)c1cnn(C)c1)OC ZINC000389412435 582881277 /nfs/dbraw/zinc/88/12/77/582881277.db2.gz QRZGQCKYQSHRDN-UHFFFAOYSA-N 0 0 232.176 1.089 10 0 BDAERN C[C@H](C(=O)[C@@H]1CCOC1)C(=O)C(F)(F)F ZINC000389433810 582881290 /nfs/dbraw/zinc/88/12/90/582881290.db2.gz AFJJFXFYCUGDNC-PHDIDXHHSA-N 0 0 224.178 1.360 10 0 BDAERN C[C@@H](O)c1cccc(NC[C@@H](O)C(C)(C)C)n1 ZINC000892501698 582899172 /nfs/dbraw/zinc/89/91/72/582899172.db2.gz KIIMBGVOADUIJD-MWLCHTKSSA-N 0 0 238.331 1.954 10 0 BDAERN COC(=O)[C@@H]1O[C@@]12C[C@H](C)c1ccccc12 ZINC000393774689 582923647 /nfs/dbraw/zinc/92/36/47/582923647.db2.gz JMEQGQHONRMUPM-LJUAHTATSA-N 0 0 218.252 1.961 10 0 BDAERN COC1CC(Cn2cc(Cl)c(N)n2)C1 ZINC000703852460 582936929 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/nfs/dbraw/zinc/13/98/68/637139868.db2.gz GVXCVGLRUSNXKI-DTWKUNHWSA-N 0 0 225.263 1.254 10 0 BDAERN C[C@@H](O)[C@H](C)NC(=O)c1cc2ccccc2[nH]1 ZINC000346442392 637140159 /nfs/dbraw/zinc/14/01/59/637140159.db2.gz BWDVJUZAVRUUEW-DTWKUNHWSA-N 0 0 232.283 1.667 10 0 BDAERN Cc1noc(C(C)C)c1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346434972 637140350 /nfs/dbraw/zinc/14/03/50/637140350.db2.gz VRBHIRWKLIVRLT-IONNQARKSA-N 0 0 240.303 1.606 10 0 BDAERN C[C@@H](NC(=O)c1ccc(Cl)cc1F)[C@H](C)O ZINC000346439482 637140361 /nfs/dbraw/zinc/14/03/61/637140361.db2.gz YKUQBNBSZBFAFX-RQJHMYQMSA-N 0 0 245.681 1.978 10 0 BDAERN Cc1cccc(C(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000346446898 637141757 /nfs/dbraw/zinc/14/17/57/637141757.db2.gz HXIROMRGQXQFSN-UWVGGRQHSA-N 0 0 207.273 1.494 10 0 BDAERN CSc1ccccc1C(=O)N[C@H](C)[C@H](C)O ZINC000346452140 637141823 /nfs/dbraw/zinc/14/18/23/637141823.db2.gz FLVPXJQNTAYVNN-BDAKNGLRSA-N 0 0 239.340 1.908 10 0 BDAERN C[C@@H](O)[C@H](C)NC(=O)C1CCSCC1 ZINC000346448556 637142157 /nfs/dbraw/zinc/14/21/57/637142157.db2.gz DFGNMFZKZKGSKS-JGVFFNPUSA-N 0 0 217.334 1.015 10 0 BDAERN COCc1ccc(C(=O)N[C@H](C)[C@@H](C)O)cc1 ZINC000346465199 637143243 /nfs/dbraw/zinc/14/32/43/637143243.db2.gz OLPSWCAKQSHUNY-NXEZZACHSA-N 0 0 237.299 1.332 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(F)cc1Cl ZINC000346466148 637145904 /nfs/dbraw/zinc/14/59/04/637145904.db2.gz OSXKYYBSQXRGGY-RNFRBKRXSA-N 0 0 245.681 1.978 10 0 BDAERN Cc1[nH]c2ccccc2c1C(=O)N[C@@H](C)[C@H](C)O ZINC000346480424 637154262 /nfs/dbraw/zinc/15/42/62/637154262.db2.gz UCFZMBZAMXUABH-WPRPVWTQSA-N 0 0 246.310 1.975 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)c1cccc(F)c1F ZINC000346473923 637157336 /nfs/dbraw/zinc/15/73/36/637157336.db2.gz LLPVCPZPJGBZOH-BQBZGAKWSA-N 0 0 229.226 1.464 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)CCc1ccco1 ZINC000346474012 637157479 /nfs/dbraw/zinc/15/74/79/637157479.db2.gz LNTXHSQJZPYEBY-RKDXNWHRSA-N 0 0 211.261 1.098 10 0 BDAERN C[C@H](O)[C@H](C)NC(=O)c1cccc(N(C)C)c1 ZINC000346508118 637158924 /nfs/dbraw/zinc/15/89/24/637158924.db2.gz NZTOFYCUEITIOC-UWVGGRQHSA-N 0 0 236.315 1.252 10 0 BDAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(Cl)c(F)c1 ZINC000346510656 637159887 /nfs/dbraw/zinc/15/98/87/637159887.db2.gz OVQYCVRRPVTHOD-RNFRBKRXSA-N 0 0 245.681 1.978 10 0 BDAERN CC[C@@](C)(O)C[N@@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722620598 711455832 /nfs/dbraw/zinc/45/58/32/711455832.db2.gz HPZBECKSFQGKQQ-CKYFFXLPSA-N 0 0 229.320 1.190 10 0 BDAERN COC[C@@H](N)c1nc([C@@H]2CC2(C)C)no1 ZINC000234693931 711456493 /nfs/dbraw/zinc/45/64/93/711456493.db2.gz CXONOCOHAPUXLZ-NKWVEPMBSA-N 0 0 211.265 1.229 10 0 BDAERN C[C@H](O)CCNC(=O)[C@@H]1CNc2ccccc21 ZINC000155556727 639088949 /nfs/dbraw/zinc/08/89/49/639088949.db2.gz ZHZZWMWUCSUEHI-GXSJLCMTSA-N 0 0 234.299 1.083 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)OCCOC(C)(C)C)O1 ZINC000150830771 640157849 /nfs/dbraw/zinc/15/78/49/640157849.db2.gz BNYKQVCMWYRTSF-ZJUUUORDSA-N 0 0 230.304 1.912 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)OCC(F)(F)C(F)F)O1 ZINC000150838781 640161984 /nfs/dbraw/zinc/16/19/84/640161984.db2.gz FMMGZZIJOOIDQG-RITPCOANSA-N 0 0 244.184 1.998 10 0 BDAERN CC(C)OCCCOC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000150837404 640162257 /nfs/dbraw/zinc/16/22/57/640162257.db2.gz LMFJUKQKXPQIRV-MNOVXSKESA-N 0 0 230.304 1.912 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)Nc1n[nH]c2ccccc21 ZINC000163890224 640426818 /nfs/dbraw/zinc/42/68/18/640426818.db2.gz BFMCTVAUUKBUNT-KCJUWKMLSA-N 0 0 245.282 1.926 10 0 BDAERN N[C@@H](c1ncccn1)c1cc(F)ccc1F ZINC000055243143 640449944 /nfs/dbraw/zinc/44/99/44/640449944.db2.gz CIZYMTLYQLWCDF-SNVBAGLBSA-N 0 0 221.210 1.803 10 0 BDAERN N[C@H](c1ncccn1)c1ccc(F)cc1F ZINC000055238840 640450380 /nfs/dbraw/zinc/45/03/80/640450380.db2.gz RKTMYVFASMDZEF-JTQLQIEISA-N 0 0 221.210 1.803 10 0 BDAERN Cc1nc(NCC[C@@H]2CCCO2)cc(=O)[nH]1 ZINC000165209540 640547813 /nfs/dbraw/zinc/54/78/13/640547813.db2.gz WIVRHQAUCLDEEW-VIFPVBQESA-N 0 0 223.276 1.472 10 0 BDAERN Cc1nc(N[C@@H]2CCCC[C@@H]2O)cc(=O)[nH]1 ZINC000165251695 640549401 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O=C([O-])[C@]12C[C@H]1C[C@H]([NH2+][C@@H]1CCCOC1)C2 ZINC000713024722 977627743 /nfs/dbraw/zinc/62/77/43/977627743.db2.gz GJGSRCAUAHXITA-SVDPJWKOSA-N 0 0 225.288 1.008 10 0 BDAERN CC[C@@](C)([NH2+]CCc1ccns1)C(=O)[O-] ZINC000719841555 978014461 /nfs/dbraw/zinc/01/44/61/978014461.db2.gz IGFXGCYXVCUVFV-SNVBAGLBSA-N 0 0 228.317 1.529 10 0 BDAERN C[N@H+](C[C@@H]1CCOC1)CC1(CC(=O)[O-])CC1 ZINC000399701393 973236615 /nfs/dbraw/zinc/23/66/15/973236615.db2.gz XYDCVFGNZSIMTB-JTQLQIEISA-N 0 0 227.304 1.210 10 0 BDAERN CC[C@@](COC)([NH2+]CCC(F)(F)F)C(=O)[O-] ZINC000328480839 971479604 /nfs/dbraw/zinc/47/96/04/971479604.db2.gz KIIRRTSEVKKUGN-QMMMGPOBSA-N 0 0 243.225 1.408 10 0 BDAERN CC[C@@](COC)([NH2+]CCOC(C)(C)C)C(=O)[O-] ZINC000328554931 971499049 /nfs/dbraw/zinc/49/90/49/971499049.db2.gz YIVNGNXUKINMOJ-LBPRGKRZSA-N 0 0 247.335 1.271 10 0 BDAERN CC[C@@H](CO)[N@H+](C)Cc1ccc(C(=O)[O-])o1 ZINC000379043051 971593777 /nfs/dbraw/zinc/59/37/77/971593777.db2.gz DRNINTRHVRXAAR-QMMMGPOBSA-N 0 0 227.260 1.181 10 0 BDAERN CC[N@H+](Cc1cc(C(=O)[O-])co1)[C@@H]1CCOC1 ZINC000380161397 971681542 /nfs/dbraw/zinc/68/15/42/971681542.db2.gz UXWIBEYITXSFFR-SNVBAGLBSA-N 0 0 239.271 1.589 10 0 BDAERN C[C@H](c1ccc(C(=O)[O-])o1)[N@@H+]1C[C@@H]2C[C@@H]2C1 ZINC000380406943 971697078 /nfs/dbraw/zinc/69/70/78/971697078.db2.gz WCBRWOKKOUYGHY-HLTSFMKQSA-N 0 0 221.256 1.991 10 0 BDAERN C/C(=C\C(=O)[O-])C[N@H+]1CCC[C@@H]1C[C@@H](C)O ZINC000380863598 971721467 /nfs/dbraw/zinc/72/14/67/971721467.db2.gz FDFWFMYGPQOWNA-WHTZOINASA-N 0 0 227.304 1.253 10 0 BDAERN CC(C)N(C)C[C@@H](C)[NH2+][C@@H](C)CC(=O)[O-] ZINC000380079262 951179505 /nfs/dbraw/zinc/17/95/05/951179505.db2.gz KKDIFGDJPDRDPU-VHSXEESVSA-N 0 0 216.325 1.168 10 0 BDAERN Cc1ccoc1C[NH2+][C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000381044522 951197857 /nfs/dbraw/zinc/19/78/57/951197857.db2.gz CYKSLNZJQBXRFR-ZJUUUORDSA-N 0 0 223.272 1.931 10 0 BDAERN CC(C)[C@H]([NH2+]CC1CC(F)(F)C1)C(=O)[O-] ZINC000383466448 951250402 /nfs/dbraw/zinc/25/04/02/951250402.db2.gz BSCGEJWZLNDCJK-QMMMGPOBSA-N 0 0 221.247 1.731 10 0 BDAERN CC[NH+](CC)C1CCN(CCCC(=O)[O-])CC1 ZINC000384494167 951268289 /nfs/dbraw/zinc/26/82/89/951268289.db2.gz VFLCVSYCTYVZSG-UHFFFAOYSA-N 0 0 242.363 1.657 10 0 BDAERN C[C@@H]1[C@H](CO)CC[N@@H+]1Cc1cccc(C(=O)[O-])c1 ZINC000385915488 951288487 /nfs/dbraw/zinc/28/84/87/951288487.db2.gz RVJLPSLOWVOATM-MFKMUULPSA-N 0 0 249.310 1.588 10 0 BDAERN CCCC[C@H]([NH2+]CC(C)(C)COC)C(=O)[O-] ZINC000381117419 971740476 /nfs/dbraw/zinc/74/04/76/971740476.db2.gz HPTASNOEYQBABP-JTQLQIEISA-N 0 0 231.336 1.892 10 0 BDAERN C[C@@H]1C[C@@H](N2CCCC2)C[N@@H+]1CCC(=O)[O-] ZINC000381144538 971742394 /nfs/dbraw/zinc/74/23/94/971742394.db2.gz NHPHKZRPDCSRGF-GHMZBOCLSA-N 0 0 226.320 1.020 10 0 BDAERN CC[C@@H]([NH2+]Cc1ccnc(C)c1)C(=O)[O-] ZINC000391214601 951394406 /nfs/dbraw/zinc/39/44/06/951394406.db2.gz WRGLWZMYGFIHIM-SNVBAGLBSA-N 0 0 208.261 1.343 10 0 BDAERN Cc1cc(C[NH2+][C@H](C(=O)[O-])C(C)C)ccn1 ZINC000391511315 951398676 /nfs/dbraw/zinc/39/86/76/951398676.db2.gz GCEKRTJDSZHONP-NSHDSACASA-N 0 0 222.288 1.589 10 0 BDAERN O=C([O-])C1CC[NH+](C[C@@H]2CCCC[C@@H]2O)CC1 ZINC000393378362 951433120 /nfs/dbraw/zinc/43/31/20/951433120.db2.gz NAKRIBIOTMOOFQ-RYUDHWBXSA-N 0 0 241.331 1.334 10 0 BDAERN CC(C)(C)[C@H](CO)[NH2+]CCCCC(=O)[O-] ZINC000393923732 951445471 /nfs/dbraw/zinc/44/54/71/951445471.db2.gz HTOPABYKTRZZLX-VIFPVBQESA-N 0 0 217.309 1.238 10 0 BDAERN CC(C)n1nccc1C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000394579013 951453963 /nfs/dbraw/zinc/45/39/63/951453963.db2.gz XWJGADZUCAVBOL-SNVBAGLBSA-N 0 0 239.319 1.617 10 0 BDAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)CC(C)(C)C1 ZINC000395311080 951465038 /nfs/dbraw/zinc/46/50/38/951465038.db2.gz GZDNJFIJKLJBIA-ZJUUUORDSA-N 0 0 229.320 1.333 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1C[C@H]1CCCN1C ZINC000397099240 951523748 /nfs/dbraw/zinc/52/37/48/951523748.db2.gz NSQXEGTWLYJHQS-GRYCIOLGSA-N 0 0 240.347 1.266 10 0 BDAERN 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203.282 1.208 10 0 BDAERN CC(C)(CC(=O)[O-])[NH2+]Cc1ccns1 ZINC000694035870 976663497 /nfs/dbraw/zinc/66/34/97/976663497.db2.gz LHBKUMPXAPFZDD-UHFFFAOYSA-N 0 0 214.290 1.486 10 0 BDAERN C[C@@H]1CC[C@H](C[NH2+]C(C)(C)CC(=O)[O-])O1 ZINC000694047711 976664756 /nfs/dbraw/zinc/66/47/56/976664756.db2.gz MCEOJNRDKDSKDX-RKDXNWHRSA-N 0 0 215.293 1.397 10 0 BDAERN CC(C)C[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)[C@@](C)(CO)C1 ZINC000694615598 976702300 /nfs/dbraw/zinc/70/23/00/976702300.db2.gz YNIHTMONSWMJSB-DMDPSCGWSA-N 0 0 243.347 1.436 10 0 BDAERN CCCC[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)[C@](C)(CO)C1 ZINC000694713289 976712903 /nfs/dbraw/zinc/71/29/03/976712903.db2.gz VTEDNFDGDKPFNJ-LOWVWBTDSA-N 0 0 243.347 1.580 10 0 BDAERN CC[N@H+](CC(C)(C)O)[C@@H](CC(C)C)C(=O)[O-] ZINC000695145510 976783693 /nfs/dbraw/zinc/78/36/93/976783693.db2.gz HJNHKRTYWYRXOT-JTQLQIEISA-N 0 0 231.336 1.579 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@H+](C)CC1(O)CCCC1 ZINC000695096430 976777493 /nfs/dbraw/zinc/77/74/93/976777493.db2.gz 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CC(C)[C@@H]([NH2+]Cc1ccc(F)cn1)C(=O)[O-] ZINC000705863548 977298575 /nfs/dbraw/zinc/29/85/75/977298575.db2.gz ZTVDIRUDFDNBGO-SNVBAGLBSA-N 0 0 226.251 1.420 10 0 BDAERN CCC(O)(CC)C[N@H+](C)[C@@H](CC(C)C)C(=O)[O-] ZINC000706397548 977313814 /nfs/dbraw/zinc/31/38/14/977313814.db2.gz GLBMVBOKTDNIPM-NSHDSACASA-N 0 0 245.363 1.969 10 0 BDAERN CCC(O)(CC)C[N@H+](C)C/C(C)=C/C(=O)[O-] ZINC000706400574 977315290 /nfs/dbraw/zinc/31/52/90/977315290.db2.gz KYJAICAXYUDERE-JXMROGBWSA-N 0 0 229.320 1.500 10 0 BDAERN O=C([O-])C1(C[N@@H+]2C[C@@H]3CCCC[C@@H]32)CC1 ZINC000706763559 977361852 /nfs/dbraw/zinc/36/18/52/977361852.db2.gz QVUMYSHNIYNUOH-UWVGGRQHSA-N 0 0 209.289 1.726 10 0 BDAERN O=C([O-])c1ccc(C[N@@H+]2CC[C@@H]3C[C@@H]32)o1 ZINC000707004954 977372537 /nfs/dbraw/zinc/37/25/37/977372537.db2.gz RRHCVQUKLQNXFY-APPZFPTMSA-N 0 0 207.229 1.572 10 0 BDAERN C/C(=C/C[N@@H+]1CCC12CCOCC2)C(=O)[O-] ZINC000707437778 977389226 /nfs/dbraw/zinc/38/92/26/977389226.db2.gz JVXYIQIEAJRAQS-SGAXSIHGSA-N 0 0 225.288 1.272 10 0 BDAERN O=C([O-])c1csc(C[NH2+][C@H]2C[C@@H](CO)C2)c1 ZINC000707573865 977398102 /nfs/dbraw/zinc/39/81/02/977398102.db2.gz HIANEIPUPNIWCS-OTSSQURYSA-N 0 0 241.312 1.307 10 0 BDAERN Cc1conc1C[NH2+][C@@H](C(=O)[O-])C(C)(C)C ZINC000708222967 977418183 /nfs/dbraw/zinc/41/81/83/977418183.db2.gz MGHVBJFTUULJMS-VIFPVBQESA-N 0 0 226.276 1.572 10 0 BDAERN CC(C)N(CC[NH+](C)C)C(=O)CCCC(=O)[O-] ZINC000708245263 977419599 /nfs/dbraw/zinc/41/95/99/977419599.db2.gz XFYPCHXYSXMREG-UHFFFAOYSA-N 0 0 244.335 1.040 10 0 BDAERN CO[C@@H](C)C[N@H+](CC1(C(=O)[O-])CC1)C(C)C ZINC000708318719 977422926 /nfs/dbraw/zinc/42/29/26/977422926.db2.gz OWMMPLRXQGVIRF-JTQLQIEISA-N 0 0 229.320 1.597 10 0 BDAERN CO[C@H]1C[C@@H](C[NH2+][C@H](C(=O)[O-])C(C)(C)C)C1 ZINC000708536897 977434361 /nfs/dbraw/zinc/43/43/61/977434361.db2.gz CTNIWAQBMXTFRG-KXUCPTDWSA-N 0 0 229.320 1.500 10 0 BDAERN CC(C)C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCC[C@H]1O ZINC000708867660 977447152 /nfs/dbraw/zinc/44/71/52/977447152.db2.gz KKEUHOWXJJSPIC-OUAUKWLOSA-N 0 0 229.320 1.331 10 0 BDAERN C[C@H]1C[N@H+](CCc2cccnc2)C[C@]1(C)C(=O)[O-] ZINC000710161428 977488535 /nfs/dbraw/zinc/48/85/35/977488535.db2.gz AXKKHIWOJKISGZ-FZMZJTMJSA-N 0 0 248.326 1.667 10 0 BDAERN C[C@H]1C[N@H+](CC2CCOCC2)C[C@]1(C)C(=O)[O-] ZINC000710227004 977495216 /nfs/dbraw/zinc/49/52/16/977495216.db2.gz XUULZHAJBMCFOX-GWCFXTLKSA-N 0 0 241.331 1.456 10 0 BDAERN CN1CC[C@H]1C[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000710256245 977498126 /nfs/dbraw/zinc/49/81/26/977498126.db2.gz OTRMDZVKPBZERZ-LBPRGKRZSA-N 0 0 234.299 1.179 10 0 BDAERN CN1CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000710254668 977498400 /nfs/dbraw/zinc/49/84/00/977498400.db2.gz HEOQGZFNHSVSQJ-VXGBXAGGSA-N 0 0 234.299 1.106 10 0 BDAERN CCCC[C@H](C(=O)[O-])[N@@H+]1CCC[C@](O)(CC)C1 ZINC000710631895 977516290 /nfs/dbraw/zinc/51/62/90/977516290.db2.gz LFXBELNUGMIBJL-DGCLKSJQSA-N 0 0 243.347 1.867 10 0 BDAERN O=C([O-])[C@]12C[C@H]1C[C@H]([NH2+][C@@H]1CCCSC1)C2 ZINC000712984069 977625489 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/nfs/dbraw/zinc/10/25/60/178102560.db2.gz KJUSIPGOYOSXAP-UHFFFAOYSA-N 0 0 206.289 1.538 10 0 BDAERN Cc1cc(N)ccc1NC(=O)c1cn[nH]c1 ZINC000062775197 178105089 /nfs/dbraw/zinc/10/50/89/178105089.db2.gz JKEUJCDMTGTUOV-UHFFFAOYSA-N 0 0 216.244 1.553 10 0 BDAERN COC[C@@](CC1CC1)(ON)C(=O)OC(C)(C)C ZINC000536961411 398200148 /nfs/dbraw/zinc/20/01/48/398200148.db2.gz YBKHDGOGGPMTCG-GFCCVEGCSA-N 0 0 245.319 1.404 10 0 BDAERN Cc1cc(N)ccc1C(=O)N1CCC[C@@H]1CO ZINC000044749001 178105742 /nfs/dbraw/zinc/10/57/42/178105742.db2.gz TZZYVXUSVKGQGE-LLVKDONJSA-N 0 0 234.299 1.174 10 0 BDAERN Cc1cc(N)ccc1NC(=O)[C@H]1CCOC1 ZINC000040941342 178106204 /nfs/dbraw/zinc/10/62/04/178106204.db2.gz KYZKCQLVUODJIN-VIFPVBQESA-N 0 0 220.272 1.552 10 0 BDAERN Cc1cc(N)ccc1N[C@H]1CCCNC1=O ZINC000050397348 178107218 /nfs/dbraw/zinc/10/72/18/178107218.db2.gz OXYYWBQLFIYAAR-NSHDSACASA-N 0 0 219.288 1.268 10 0 BDAERN Cc1cc(N)ccc1S(=O)(=O)NCC1CC1 ZINC000037055026 178107334 /nfs/dbraw/zinc/10/73/34/178107334.db2.gz 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249.310 1.777 10 0 BDAERN CCN(C(=O)N[C@H]1CCC[C@]1(C)CO)C(C)C ZINC000119007616 136220585 /nfs/dbraw/zinc/22/05/85/136220585.db2.gz HOQPCTFCDVTSIT-WCQYABFASA-N 0 0 242.363 1.977 10 0 BDAERN CCN(C(=O)NC[C@@H]1CCC[C@@H]1O)C(C)C ZINC000119020541 136220611 /nfs/dbraw/zinc/22/06/11/136220611.db2.gz YCHBRIFTBXPDLR-QWRGUYRKSA-N 0 0 228.336 1.587 10 0 BDAERN Cc1cc(NCCn2ccnc2)nc(Cl)n1 ZINC000052814587 178165697 /nfs/dbraw/zinc/16/56/97/178165697.db2.gz VKGQDTYYPGPIAG-UHFFFAOYSA-N 0 0 237.694 1.747 10 0 BDAERN Cc1cc(NCCC[S@](C)=O)nnc1C ZINC000302793795 178160621 /nfs/dbraw/zinc/16/06/21/178160621.db2.gz HQCCIXYVYYBUMI-HNNXBMFYSA-N 0 0 227.333 1.274 10 0 BDAERN Cc1cc(NCCN2CCOCC2)ccc1N ZINC000035277793 178161508 /nfs/dbraw/zinc/16/15/08/178161508.db2.gz KLPOFVNEUXLBPK-UHFFFAOYSA-N 0 0 235.331 1.321 10 0 BDAERN Cc1cc(NC[C@@](C)(O)C(C)C)nnc1C ZINC000302825052 178167743 /nfs/dbraw/zinc/16/77/43/178167743.db2.gz XZEOXJDYZQAAHM-GFCCVEGCSA-N 0 0 223.320 1.912 10 0 BDAERN Cc1cc(NCc2cn[nH]c2)ccc1N ZINC000042358580 178175804 /nfs/dbraw/zinc/17/58/04/178175804.db2.gz BNKIMRLKACJAAC-UHFFFAOYSA-N 0 0 202.261 1.912 10 0 BDAERN Cc1cc(Nc2ccc(C(N)=O)cc2)ncc1N ZINC000036251284 178192183 /nfs/dbraw/zinc/19/21/83/178192183.db2.gz SZAICUXURGYSQL-UHFFFAOYSA-N 0 0 242.282 1.815 10 0 BDAERN Cc1cc(OCC(=O)N(C)C(C)C)ccc1N ZINC000019816833 178207665 /nfs/dbraw/zinc/20/76/65/178207665.db2.gz ZYEYNZYFQHCEBN-UHFFFAOYSA-N 0 0 236.315 1.823 10 0 BDAERN Cc1cc(OCC(N)=S)c(C)cc1N ZINC000083346361 178209583 /nfs/dbraw/zinc/20/95/83/178209583.db2.gz NITFGDLWIJTFQO-UHFFFAOYSA-N 0 0 210.302 1.551 10 0 BDAERN Cc1cc(O[C@@H]2CCCCNC2=O)ccc1N ZINC000019812288 178213429 /nfs/dbraw/zinc/21/34/29/178213429.db2.gz BBBNWMLRJNHSFM-GFCCVEGCSA-N 0 0 234.299 1.625 10 0 BDAERN Cc1cc(O[C@H]2CCCCNC2=O)ccc1N ZINC000019812291 178214164 /nfs/dbraw/zinc/21/41/64/178214164.db2.gz BBBNWMLRJNHSFM-LBPRGKRZSA-N 0 0 234.299 1.625 10 0 BDAERN Cc1cc(=S)n2nc(-c3ccco3)nc2[nH]1 ZINC000057341074 178218897 /nfs/dbraw/zinc/21/88/97/178218897.db2.gz XYYVBZDRKHMMNA-UHFFFAOYSA-N 0 0 232.268 1.981 10 0 BDAERN Cc1cc(Sc2ccncc2N)n(C)n1 ZINC000052308380 178219482 /nfs/dbraw/zinc/21/94/82/178219482.db2.gz DPZIXMKYFKIPHX-UHFFFAOYSA-N 0 0 220.301 1.857 10 0 BDAERN Cc1c(C)c(N[C@H](C)C(N)=O)nnc1Cl ZINC000070820863 361772804 /nfs/dbraw/zinc/77/28/04/361772804.db2.gz DTDJVDBQFYIRBH-ZCFIWIBFSA-N 0 0 228.683 1.033 10 0 BDAERN COC(=O)C1CCC(C(=O)N(C)C(C)C)CC1 ZINC000179907204 259305936 /nfs/dbraw/zinc/30/59/36/259305936.db2.gz FZWHOZADILLZHP-UHFFFAOYSA-N 0 0 241.331 1.833 10 0 BDAERN C[C@@H]1CCSCC[N@@H+]1C/C=C/C(=O)[O-] ZINC000306643564 361807127 /nfs/dbraw/zinc/80/71/27/361807127.db2.gz XBHZDHRGUQUMLK-GKQMSVHHSA-N 0 0 215.318 1.455 10 0 BDAERN CO[C@@H](C)c1nnc(Br)o1 ZINC000157841845 398237003 /nfs/dbraw/zinc/23/70/03/398237003.db2.gz MIPWGNGVDGGVGF-VKHMYHEASA-N 0 0 207.027 1.540 10 0 BDAERN Cc1cc2c(ncnc2Cl)n1CCCO ZINC000098180774 178278340 /nfs/dbraw/zinc/27/83/40/178278340.db2.gz KLYTWJGWBKWPAT-UHFFFAOYSA-N 0 0 225.679 1.776 10 0 BDAERN Cc1cc2c(N[C@@H]3CCC[C@H](O)C3)nccn2n1 ZINC000302334034 178281107 /nfs/dbraw/zinc/28/11/07/178281107.db2.gz UZJNFNAEASMVKX-MNOVXSKESA-N 0 0 246.314 1.753 10 0 BDAERN Cc1cc2c(cc1N)S(=O)(=O)[C@@H](C)C2 ZINC000075620797 178290680 /nfs/dbraw/zinc/29/06/80/178290680.db2.gz JJRRSLFRMPVZRV-ZETCQYMHSA-N 0 0 211.286 1.296 10 0 BDAERN Cc1cc2ncc([C@H](C)[NH2+]CC(=O)[O-])c(C)n2n1 ZINC000036722750 178303115 /nfs/dbraw/zinc/30/31/15/178303115.db2.gz KGITZWJVZWKKIJ-QMMMGPOBSA-N 0 0 248.286 1.081 10 0 BDAERN Cc1cc2ccc(-n3cnnn3)c(C)c2nc1N ZINC000063117644 178296390 /nfs/dbraw/zinc/29/63/90/178296390.db2.gz LDKNWOGUSXLLLJ-UHFFFAOYSA-N 0 0 240.270 1.410 10 0 BDAERN CC1(C)C[C@H](n2cc(N)cn2)C(C)(C)O1 ZINC000167885326 538944507 /nfs/dbraw/zinc/94/45/07/538944507.db2.gz MRYCPZMXTOCRGF-VIFPVBQESA-N 0 0 209.293 1.984 10 0 BDAERN Cc1ccc(-c2nc(CN)no2)cc1F ZINC000041052079 178334814 /nfs/dbraw/zinc/33/48/14/178334814.db2.gz PJDIUQPHEFMSRZ-UHFFFAOYSA-N 0 0 207.208 1.643 10 0 BDAERN C[N@@H+](CC(=O)[O-])C[C@@H]1CCCCC1(F)F ZINC000381494371 398257271 /nfs/dbraw/zinc/25/72/71/398257271.db2.gz IJQBFRBDDPFOFW-QMMMGPOBSA-N 0 0 221.247 1.828 10 0 BDAERN Cc1ccc(-c2nnc([C@@H](C)N)o2)cn1 ZINC000050284116 178340910 /nfs/dbraw/zinc/34/09/10/178340910.db2.gz MJBWIEHTXHHANK-SSDOTTSWSA-N 0 0 204.233 1.460 10 0 BDAERN Cc1ccc(-c2nnc(CN)o2)cc1F ZINC000050273201 178341024 /nfs/dbraw/zinc/34/10/24/178341024.db2.gz UVWUBAJBGNCUJB-UHFFFAOYSA-N 0 0 207.208 1.643 10 0 BDAERN Cc1ccc(-c2nnc(N)nc2N)cc1Cl ZINC000032205459 178341265 /nfs/dbraw/zinc/34/12/65/178341265.db2.gz IIYQTAFKARMCJS-UHFFFAOYSA-N 0 0 235.678 1.665 10 0 BDAERN Cc1nn(-c2ccc(C)cc2)c2[nH]nc(N)c12 ZINC000021950140 178348243 /nfs/dbraw/zinc/34/82/43/178348243.db2.gz URMIHMWMPCEETF-UHFFFAOYSA-N 0 0 227.271 1.948 10 0 BDAERN Cc1ccc(-c2n[nH]c(=S)n2N)c(C)c1 ZINC000034972145 178331966 /nfs/dbraw/zinc/33/19/66/178331966.db2.gz NBTCARFKEWGVGP-UHFFFAOYSA-N 0 0 220.301 1.938 10 0 BDAERN C[C@@]1(c2ccccc2)C[NH2+]C[C@@H]1C(=O)[O-] ZINC000068949717 259312938 /nfs/dbraw/zinc/31/29/38/259312938.db2.gz AJUPVXGJXQRKQD-PWSUYJOCSA-N 0 0 205.257 1.248 10 0 BDAERN Cc1ccc(C(=O)N(C)CC(N)=S)cc1C ZINC000041271427 178376294 /nfs/dbraw/zinc/37/62/94/178376294.db2.gz QMYHOCVWEFUPAK-UHFFFAOYSA-N 0 0 236.340 1.662 10 0 BDAERN O=C(NCc1noc(C2CCCC2)n1)C1CC1 ZINC000033328326 538951873 /nfs/dbraw/zinc/95/18/73/538951873.db2.gz LCIGVNBMLACGLP-UHFFFAOYSA-N 0 0 235.287 1.753 10 0 BDAERN Nc1ncn(Cc2cc(Cl)ccc2F)n1 ZINC000231106735 538952156 /nfs/dbraw/zinc/95/21/56/538952156.db2.gz KOFSOQGLWRPRTD-UHFFFAOYSA-N 0 0 226.642 1.701 10 0 BDAERN CCOC(=O)c1cc(C2CCC2)ncn1 ZINC000259468070 349575209 /nfs/dbraw/zinc/57/52/09/349575209.db2.gz AYVZUNOCYIAFJJ-UHFFFAOYSA-N 0 0 206.245 1.921 10 0 BDAERN CC(C)CCn1nc(N)nc1Br ZINC000231801962 538952971 /nfs/dbraw/zinc/95/29/71/538952971.db2.gz QYVFDHWTDFJBMR-UHFFFAOYSA-N 0 0 233.113 1.669 10 0 BDAERN COC(=O)N1CCCC[C@@H]1c1ccno1 ZINC000616612755 349576942 /nfs/dbraw/zinc/57/69/42/349576942.db2.gz NGPSIYFKCCCWCP-MRVPVSSYSA-N 0 0 210.233 1.968 10 0 BDAERN CCC(CC)N(CCO)C(=O)c1cccn1C ZINC000042506172 168374629 /nfs/dbraw/zinc/37/46/29/168374629.db2.gz GBUVWANZLLBCAC-UHFFFAOYSA-N 0 0 238.331 1.648 10 0 BDAERN Cc1ccc(C(=O)N2CCOC[C@@H]2C)cc1N ZINC000035773341 178393572 /nfs/dbraw/zinc/39/35/72/178393572.db2.gz WNYWZOHYDWKKRA-JTQLQIEISA-N 0 0 234.299 1.438 10 0 BDAERN Cc1nc(N)nc(F)c1Br ZINC000204647130 538953812 /nfs/dbraw/zinc/95/38/12/538953812.db2.gz XOEFRVCQRSYSFM-UHFFFAOYSA-N 0 0 206.018 1.269 10 0 BDAERN CC[N@@H+]1CC[C@@H](c2ccccc2C(N)=O)C1 ZINC000616613055 349604536 /nfs/dbraw/zinc/60/45/36/349604536.db2.gz JTNXDVKZFJRMMT-SNVBAGLBSA-N 0 0 218.300 1.595 10 0 BDAERN C[C@@H]([C@@H]1CCCO1)n1c(N)n[nH]c1=S ZINC000070881617 361834123 /nfs/dbraw/zinc/83/41/23/361834123.db2.gz VBDAKXLIXULDLW-WDSKDSINSA-N 0 0 214.294 1.263 10 0 BDAERN N#Cc1cc(Br)c2cnccn12 ZINC000143947785 342689116 /nfs/dbraw/zinc/68/91/16/342689116.db2.gz JIABBVQVZYULJO-UHFFFAOYSA-N 0 0 222.045 1.968 10 0 BDAERN CCC(CC)NC(=O)Cn1nc(C)c(N)c1C ZINC000035320823 168378765 /nfs/dbraw/zinc/37/87/65/168378765.db2.gz QSCKUYBABNJDHG-UHFFFAOYSA-N 0 0 238.335 1.387 10 0 BDAERN CC(C)(C)OC(=O)NCC(=O)c1cnsc1 ZINC000405619127 538960274 /nfs/dbraw/zinc/96/02/74/538960274.db2.gz NVJJMQTTYQTHKC-UHFFFAOYSA-N 0 0 242.300 1.851 10 0 BDAERN CC(=O)[C@H]1[C@@H](C)OCCN1C(=O)OC(C)(C)C ZINC000405626747 538960573 /nfs/dbraw/zinc/96/05/73/538960573.db2.gz RBXBYSOJZKPFBN-ZJUUUORDSA-N 0 0 243.303 1.600 10 0 BDAERN COC[C@@H](C[C@H](O)c1cn[nH]c1)C(C)C ZINC000721964433 538961214 /nfs/dbraw/zinc/96/12/14/538961214.db2.gz JHGUFNXXKYQZAU-KOLCDFICSA-N 0 0 212.293 1.752 10 0 BDAERN CC(=O)[C@@]1(C)COC[C@H]1NC(=O)OC(C)(C)C ZINC000406057861 538962997 /nfs/dbraw/zinc/96/29/97/538962997.db2.gz YSNDJUWUENKPLK-BXKDBHETSA-N 0 0 243.303 1.505 10 0 BDAERN CC(C)[C@@H](C)NC(=O)c1cccc2n[nH]nc21 ZINC000182673798 538963683 /nfs/dbraw/zinc/96/36/83/538963683.db2.gz 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CC[C@H](NO)c1ccc(OC(C)=O)c(O)c1 ZINC000309235197 342920319 /nfs/dbraw/zinc/92/03/19/342920319.db2.gz AWJKZZWHKDDNPM-VIFPVBQESA-N 0 0 225.244 1.747 10 0 BDAERN O=C1NC(=O)[C@H](c2c(Cl)cccc2Cl)N1 ZINC000060885338 398326926 /nfs/dbraw/zinc/32/69/26/398326926.db2.gz LFAJKTPIPGACOV-ZETCQYMHSA-N 0 0 245.065 1.874 10 0 BDAERN COc1cc2ncnc(Cl)c2cc1N ZINC000575440835 398328205 /nfs/dbraw/zinc/32/82/05/398328205.db2.gz KQXKLFMKBULBJY-UHFFFAOYSA-N 0 0 209.636 1.874 10 0 BDAERN COC(=O)[C@H](C)N[C@H](C)c1cncc(F)c1 ZINC000228578866 536638463 /nfs/dbraw/zinc/63/84/63/536638463.db2.gz CLAGBRBNSNXRLU-SFYZADRCSA-N 0 0 226.251 1.433 10 0 BDAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401462434 529449361 /nfs/dbraw/zinc/44/93/61/529449361.db2.gz HUGNQERUYXAWTJ-GWOFURMSSA-N 0 0 211.305 1.262 10 0 BDAERN Cc1nc(Sc2cc(F)ncn2)n[nH]1 ZINC000150176816 349655533 /nfs/dbraw/zinc/65/55/33/349655533.db2.gz FGKUIVVJQFAZAD-UHFFFAOYSA-N 0 0 211.225 1.193 10 0 BDAERN O=C([O-])C[C@H]1CCCN1c1cc[nH+]cc1 ZINC000042162326 398330658 /nfs/dbraw/zinc/33/06/58/398330658.db2.gz MNRPCXJPWOWNMH-SNVBAGLBSA-N 0 0 206.245 1.525 10 0 BDAERN CCOC(=O)c1ccc(N(C)CCOC)cc1 ZINC000117013131 342941031 /nfs/dbraw/zinc/94/10/31/342941031.db2.gz YQBBOURFMZPYIA-UHFFFAOYSA-N 0 0 237.299 1.946 10 0 BDAERN CC(C)(C)OC(=O)Nc1cccc[n+]1[O-] ZINC000114657022 398333381 /nfs/dbraw/zinc/33/33/81/398333381.db2.gz HHWVIRJRZFKWLD-UHFFFAOYSA-N 0 0 210.233 1.667 10 0 BDAERN Cc1nc(C(=O)N2CCC[C@H](CO)C2)cs1 ZINC000083575641 398344035 /nfs/dbraw/zinc/34/40/35/398344035.db2.gz VGHVKYWGXXXDMU-VIFPVBQESA-N 0 0 240.328 1.296 10 0 BDAERN COCc1nnc(-c2ccc(C)cc2)[nH]1 ZINC000040175812 342959894 /nfs/dbraw/zinc/95/98/94/342959894.db2.gz RBHNUTXMOZQZEF-UHFFFAOYSA-N 0 0 203.245 1.927 10 0 BDAERN Nc1ccc(NCCN2CCOCC2)c(F)c1 ZINC000020135663 342971485 /nfs/dbraw/zinc/97/14/85/342971485.db2.gz MYCLNVQRDBJVGL-UHFFFAOYSA-N 0 0 239.294 1.152 10 0 BDAERN Brc1nnc([C@H]2CCCO2)o1 ZINC000157833290 344019480 /nfs/dbraw/zinc/01/94/80/344019480.db2.gz HVBOOHVTIASESM-SCSAIBSYSA-N 0 0 219.038 1.684 10 0 BDAERN COC(=O)[C@@H](NO)c1c(F)cccc1Cl ZINC000308765486 346910391 /nfs/dbraw/zinc/91/03/91/346910391.db2.gz ZTLJHFPWQGOJLO-QMMMGPOBSA-N 0 0 233.626 1.672 10 0 BDAERN CCOC(=O)c1cc(C2CCC2)nn1C ZINC000260624676 349737991 /nfs/dbraw/zinc/73/79/91/349737991.db2.gz KSQGYPSOBBTQLH-UHFFFAOYSA-N 0 0 208.261 1.864 10 0 BDAERN COC(=O)C[C@H]1Cc2cccc(OC)c2CC1=O ZINC000036427896 342998107 /nfs/dbraw/zinc/99/81/07/342998107.db2.gz VQVSMNTXLMTWQP-SNVBAGLBSA-N 0 0 248.278 1.542 10 0 BDAERN CCC1C[NH+]([C@H]2CCC[C@]2(C)C(=O)[O-])C1 ZINC000134917801 343002750 /nfs/dbraw/zinc/00/27/50/343002750.db2.gz XCLPVSDLJDRGRP-JQWIXIFHSA-N 0 0 211.305 1.972 10 0 BDAERN COC(=O)[C@@H](O)c1cc(F)ccc1F ZINC000050974671 343027356 /nfs/dbraw/zinc/02/73/56/343027356.db2.gz BSCYKLQXWWDTAX-QMMMGPOBSA-N 0 0 202.156 1.171 10 0 BDAERN CCOC(=O)[C@@H](N)CC=C1CCOCC1 ZINC000117697085 343012840 /nfs/dbraw/zinc/01/28/40/343012840.db2.gz VNXHTBGXYUXUQG-JTQLQIEISA-N 0 0 213.277 1.004 10 0 BDAERN CCOC(=O)c1ccc2c(c1)C[C@H](CO)CC2 ZINC000260823900 349773642 /nfs/dbraw/zinc/77/36/42/349773642.db2.gz YVBDGTQCHLCODU-SNVBAGLBSA-N 0 0 234.295 1.961 10 0 BDAERN C[C@H]1CN(S(=O)(=O)CCCF)CCS1 ZINC000175561169 343057803 /nfs/dbraw/zinc/05/78/03/343057803.db2.gz ZMQHOSWPBFRLCY-QMMMGPOBSA-N 0 0 241.353 1.113 10 0 BDAERN CN1CCC(S(=O)(=O)c2ccccc2)CC1 ZINC000140003928 343068441 /nfs/dbraw/zinc/06/84/41/343068441.db2.gz YICRIZCFTRPBOR-UHFFFAOYSA-N 0 0 239.340 1.555 10 0 BDAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1cccc(C)c1O ZINC000174987379 362015239 /nfs/dbraw/zinc/01/52/39/362015239.db2.gz GDYUSNZCLCMUDH-IUCAKERBSA-N 0 0 249.266 1.448 10 0 BDAERN CCC(=C(N)N)C(=O)N[C@@H](C)c1ccccc1 ZINC000584880648 343081368 /nfs/dbraw/zinc/08/13/68/343081368.db2.gz KLGJVQIYQHBLQP-GXSJLCMTSA-N 0 0 233.315 1.826 10 0 BDAERN CNc1cnn(C)c(=O)c1-c1cccs1 ZINC000584880765 343081653 /nfs/dbraw/zinc/08/16/53/343081653.db2.gz MTJLCGMIQVWDIC-UHFFFAOYSA-N 0 0 221.285 1.551 10 0 BDAERN CCCn1ncc2c1ncc(N)c2NC ZINC000584881834 343083224 /nfs/dbraw/zinc/08/32/24/343083224.db2.gz CUIOALQBLZIGIA-UHFFFAOYSA-N 0 0 205.265 1.465 10 0 BDAERN S=C1N=NC(NC[C@H]2CCCCO2)S1 ZINC000042823058 362026695 /nfs/dbraw/zinc/02/66/95/362026695.db2.gz DLYGIGUAYGQNBJ-ZCFIWIBFSA-N 0 0 231.346 1.808 10 0 BDAERN CCOc1cccc2c(N)c(N)cnc12 ZINC000584882521 343085070 /nfs/dbraw/zinc/08/50/70/343085070.db2.gz JKPHRAFLJIDKOP-UHFFFAOYSA-N 0 0 203.245 1.798 10 0 BDAERN COc1cc(OC)c(C(C)=O)c(O)c1C(C)=O ZINC000013437416 343088115 /nfs/dbraw/zinc/08/81/15/343088115.db2.gz KGVUZRNHINLRGB-UHFFFAOYSA-N 0 0 238.239 1.815 10 0 BDAERN CC(C)[C@H]1Oc2cccc(N)c2NC1=O ZINC000031947311 343074431 /nfs/dbraw/zinc/07/44/31/343074431.db2.gz CEFROWPUHFZNJK-SNVBAGLBSA-N 0 0 206.245 1.624 10 0 BDAERN COc1ccc2c(c1)[C@@H](O)CCN2C(C)=O ZINC000062552105 343074484 /nfs/dbraw/zinc/07/44/84/343074484.db2.gz YAPGVWLHVVBISW-LBPRGKRZSA-N 0 0 221.256 1.485 10 0 BDAERN CC(=O)c1ccc2c(c1)[C@@H](O)[C@H](O)C(C)(C)O2 ZINC000013305277 343076601 /nfs/dbraw/zinc/07/66/01/343076601.db2.gz AMJRVNUEWFTIFW-NEPJUHHUSA-N 0 0 236.267 1.455 10 0 BDAERN CCOC(=O)[C@@H]1Cc2c(ccc(F)c2F)N1 ZINC000261215599 343077411 /nfs/dbraw/zinc/07/74/11/343077411.db2.gz KHLKWRTXCQDCFS-VIFPVBQESA-N 0 0 227.210 1.865 10 0 BDAERN CCOC(OCC)C(=O)C1C2C=CC1C=C2 ZINC000043504166 343101189 /nfs/dbraw/zinc/10/11/89/343101189.db2.gz MSQJUXPXCPNWSD-UHFFFAOYSA-N 0 0 222.284 1.943 10 0 BDAERN Nc1c(NCc2ccccc2)cc[nH]c1=O ZINC000144533601 362044210 /nfs/dbraw/zinc/04/42/10/362044210.db2.gz MXZUMOBMCDIWTN-UHFFFAOYSA-N 0 0 215.256 1.569 10 0 BDAERN CCc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1C ZINC000013798111 343104437 /nfs/dbraw/zinc/10/44/37/343104437.db2.gz GNENZJCWXXDRKE-UHFFFAOYSA-N 0 0 245.282 1.678 10 0 BDAERN NS(=O)(=O)c1cc2c(cccc2O)s1 ZINC000026575361 343106980 /nfs/dbraw/zinc/10/69/80/343106980.db2.gz KWNKEEZVYAHKNV-UHFFFAOYSA-N 0 0 229.282 1.254 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)C(C1CC1)C1CC1 ZINC000640804437 362052330 /nfs/dbraw/zinc/05/23/30/362052330.db2.gz YWPKZBAOAAVAPG-BXKDBHETSA-N 0 0 237.343 1.794 10 0 BDAERN CC(=O)c1c(C)nc2nc(C)cc(C)n21 ZINC000084951901 343108696 /nfs/dbraw/zinc/10/86/96/343108696.db2.gz XZUUVYOHXGGXJY-UHFFFAOYSA-N 0 0 203.245 1.857 10 0 BDAERN COCC1CCN(c2ncccc2N)CC1 ZINC000070080624 343134804 /nfs/dbraw/zinc/13/48/04/343134804.db2.gz SIGMCPZFAJNOFU-UHFFFAOYSA-N 0 0 221.304 1.527 10 0 BDAERN COC(=O)CNc1cc(OC)cc(OC)c1 ZINC000020046228 343139886 /nfs/dbraw/zinc/13/98/86/343139886.db2.gz KVRLYQOXTCJZID-UHFFFAOYSA-N 0 0 225.244 1.289 10 0 BDAERN O=C([O-])C1C[NH+](C/C=C/c2ccccc2)C1 ZINC000070569670 343141346 /nfs/dbraw/zinc/14/13/46/343141346.db2.gz PNWBXZBQIRSPQF-QPJJXVBHSA-N 0 0 217.268 1.716 10 0 BDAERN C[C@@H](CC(=O)N(C)C)Nc1ccccc1 ZINC000123469080 343162069 /nfs/dbraw/zinc/16/20/69/343162069.db2.gz PUXLHZGMJBYPAK-JTQLQIEISA-N 0 0 206.289 1.965 10 0 BDAERN COC(=O)[C@H]1CC[C@@H]2CC(C)(C)C(=O)N2C1 ZINC000145407221 343172135 /nfs/dbraw/zinc/17/21/35/343172135.db2.gz ATVVKGRJNRISFY-DTWKUNHWSA-N 0 0 225.288 1.197 10 0 BDAERN COC(=O)CCCNc1nc(C)cc(OC)n1 ZINC000260295324 343174845 /nfs/dbraw/zinc/17/48/45/343174845.db2.gz VQMLGYWQNAVQTI-UHFFFAOYSA-N 0 0 239.275 1.159 10 0 BDAERN Cc1cc(=O)[nH]cc1C(=O)N[C@H]1CCO[C@@H]1C ZINC000408032356 136272917 /nfs/dbraw/zinc/27/29/17/136272917.db2.gz VVEKBAWVKHTDDI-SCZZXKLOSA-N 0 0 236.271 1.003 10 0 BDAERN Cc1cc(CO)cc(OCC(F)(F)F)n1 ZINC000145580796 343197934 /nfs/dbraw/zinc/19/79/34/343197934.db2.gz DLPVEJYXCSXDRB-UHFFFAOYSA-N 0 0 221.178 1.823 10 0 BDAERN Nc1ccc(NCCO)c(Br)c1 ZINC000043596654 343241963 /nfs/dbraw/zinc/24/19/63/343241963.db2.gz RRPXSWROEZCCAK-UHFFFAOYSA-N 0 0 231.093 1.436 10 0 BDAERN O=c1[nH]c(NNc2ccccc2)nc2n[nH]cc21 ZINC000033979184 343263473 /nfs/dbraw/zinc/26/34/73/343263473.db2.gz FOXNLPJMDIGMPA-UHFFFAOYSA-N 0 0 242.242 1.085 10 0 BDAERN CC(C)(C)OC(=O)NCc1cc[n+]([O-])cc1 ZINC000034157507 343265699 /nfs/dbraw/zinc/26/56/99/343265699.db2.gz HUDXPALPFZECBF-UHFFFAOYSA-N 0 0 224.260 1.345 10 0 BDAERN Cc1cc2[nH]c(=O)ccc2c(Br)n1 ZINC000034142104 343265712 /nfs/dbraw/zinc/26/57/12/343265712.db2.gz OQPKBHLDKBMNEC-UHFFFAOYSA-N 0 0 239.072 1.994 10 0 BDAERN CN(C)c1ccc(C(=O)C(F)(F)F)cn1 ZINC000034431574 343270649 /nfs/dbraw/zinc/27/06/49/343270649.db2.gz IILUSABCXQDYIR-UHFFFAOYSA-N 0 0 218.178 1.893 10 0 BDAERN OCc1ccc(C2(F)COC2)c(Cl)n1 ZINC000145901460 343272079 /nfs/dbraw/zinc/27/20/79/343272079.db2.gz BBUXXNWVDXISSY-UHFFFAOYSA-N 0 0 217.627 1.422 10 0 BDAERN CC(C)(C)OC(=O)[C@@H]1CN1C(=O)OC(C)(C)C ZINC000034586990 343275563 /nfs/dbraw/zinc/27/55/63/343275563.db2.gz HADPXKYCDSMWJQ-OADYLZGLSA-N 0 0 243.303 1.947 10 0 BDAERN CCNc1nc(OC)nc(SC)n1 ZINC000034791364 343278476 /nfs/dbraw/zinc/27/84/76/343278476.db2.gz IPGPWBAZFVQNCL-UHFFFAOYSA-N 0 0 200.267 1.034 10 0 BDAERN Cc1ccc(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000004144697 178510345 /nfs/dbraw/zinc/51/03/45/178510345.db2.gz AMFAYDHXZJMHDP-SNVBAGLBSA-N 0 0 213.302 1.465 10 0 BDAERN CC(C)/C=C1/NC(=O)[C@@H](CC(C)C)NC1=O ZINC000221066243 343325222 /nfs/dbraw/zinc/32/52/22/343325222.db2.gz JDCVNTDLLZSXPE-NAZIUFLLSA-N 0 0 224.304 1.187 10 0 BDAERN C[C@@H](c1ccccn1)N1CN=NC1=S ZINC000035695268 343302403 /nfs/dbraw/zinc/30/24/03/343302403.db2.gz NBAWIAYRTYBWFK-ZETCQYMHSA-N 0 0 206.274 1.571 10 0 BDAERN C[C@@H](Nc1cnn(C)c1)c1ccncc1 ZINC000035737787 343303122 /nfs/dbraw/zinc/30/31/22/343303122.db2.gz UORVYMLCCCZKIO-SECBINFHSA-N 0 0 202.261 1.988 10 0 BDAERN COC(=O)Cc1cn2cc(C)ccc2n1 ZINC000071570659 343304566 /nfs/dbraw/zinc/30/45/66/343304566.db2.gz QKDKPCXTDWJWTO-UHFFFAOYSA-N 0 0 204.229 1.358 10 0 BDAERN Nc1ccc2cnn(CC3CC3)c(=O)c2c1 ZINC000146640693 343304871 /nfs/dbraw/zinc/30/48/71/343304871.db2.gz DQBJCDBTBZQQGF-UHFFFAOYSA-N 0 0 215.256 1.389 10 0 BDAERN COC(=O)c1nc2cc(C)c(C)cc2[nH]1 ZINC000165425575 343312858 /nfs/dbraw/zinc/31/28/58/343312858.db2.gz ZOYBMSNYOPIGAT-UHFFFAOYSA-N 0 0 204.229 1.966 10 0 BDAERN CC(C)Cc1noc(C[C@@H](O)C(C)C)n1 ZINC000070997870 343342644 /nfs/dbraw/zinc/34/26/44/343342644.db2.gz HZOZSWPSHGSICL-SECBINFHSA-N 0 0 212.293 1.828 10 0 BDAERN CC1(C)CC[C@H](CSC[C@@H](O)CO)O1 ZINC000166243937 136318024 /nfs/dbraw/zinc/31/80/24/136318024.db2.gz QJHDWUBICRBSOP-DTWKUNHWSA-N 0 0 220.334 1.030 10 0 BDAERN CNC(=O)NCC1C[C@H](C)O[C@@H](C)C1 ZINC000335669497 136312478 /nfs/dbraw/zinc/31/24/78/136312478.db2.gz RCNSULLCYIIWDM-YUMQZZPRSA-N 0 0 200.282 1.119 10 0 BDAERN CCCc1nc2s[nH]c(C)c-2c(=O)n1 ZINC000039105773 343384943 /nfs/dbraw/zinc/38/49/43/343384943.db2.gz IVJSVFJCUZXEBZ-SSDOTTSWSA-N 0 0 209.274 1.863 10 0 BDAERN CC(=O)N[C@H]1CCC(=O)c2ccccc21 ZINC000039376282 343389622 /nfs/dbraw/zinc/38/96/22/343389622.db2.gz YULURBVSUMMOKE-NSHDSACASA-N 0 0 203.241 1.840 10 0 BDAERN C[C@@]1(c2cccc(O)c2)CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000201673207 343389769 /nfs/dbraw/zinc/38/97/69/343389769.db2.gz KMVSHSQPLHKBDE-DGCLKSJQSA-N 0 0 235.283 1.487 10 0 BDAERN CCCCCC=C=CCCOS(N)(=O)=O ZINC000201705749 343390458 /nfs/dbraw/zinc/39/04/58/343390458.db2.gz UZGOGCMHXXVAJA-UHFFFAOYSA-N 0 0 233.333 1.888 10 0 BDAERN O=C(N[C@H]1CC[C@H](F)C1)C1(O)CCSCC1 ZINC000335695552 136327060 /nfs/dbraw/zinc/32/70/60/136327060.db2.gz GXJKKKUBLJRJAK-IUCAKERBSA-N 0 0 247.335 1.251 10 0 BDAERN CCC[C@H](NC(=O)c1ccccc1)C(N)=S ZINC000042352923 343434855 /nfs/dbraw/zinc/43/48/55/343434855.db2.gz BPCHAJADWLDUTN-JTQLQIEISA-N 0 0 236.340 1.871 10 0 BDAERN C[C@@H]1CCN(C(=O)C[C@H]2CCCCNC2=O)C1 ZINC000335716499 136339654 /nfs/dbraw/zinc/33/96/54/136339654.db2.gz BPXYCGIGNOJUMO-GHMZBOCLSA-N 0 0 238.331 1.161 10 0 BDAERN C[C@H]1C[C@@H]1Nc1ncccc1S(C)(=O)=O ZINC000166932061 136367712 /nfs/dbraw/zinc/36/77/12/136367712.db2.gz YQFOEBPIMACGGT-YUMQZZPRSA-N 0 0 226.301 1.305 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000189569756 136372117 /nfs/dbraw/zinc/37/21/17/136372117.db2.gz HUBBHZHZFMKDTK-YFKTTZPYSA-N 0 0 241.331 1.221 10 0 BDAERN C[C@@H](CO)[C@H]1CCCCN1C(=O)[C@H]1CCCO1 ZINC000617860005 343497563 /nfs/dbraw/zinc/49/75/63/343497563.db2.gz PXWZNDOLQSVSFZ-QJPTWQEYSA-N 0 0 241.331 1.175 10 0 BDAERN Nc1cc(-c2ccccn2)nc(C2CC2)n1 ZINC000044119331 343491814 /nfs/dbraw/zinc/49/18/14/343491814.db2.gz UNDAUDOXWZJQQF-UHFFFAOYSA-N 0 0 212.256 1.998 10 0 BDAERN COC(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)CCN1 ZINC000044136387 343493119 /nfs/dbraw/zinc/49/31/19/343493119.db2.gz IMDHIHMLIWSOJR-JQWIXIFHSA-N 0 0 237.274 1.834 10 0 BDAERN CCOCCOCC(C)(C)c1cc(N)on1 ZINC000202741351 343461658 /nfs/dbraw/zinc/46/16/58/343461658.db2.gz GUXZABPVBUXXGB-UHFFFAOYSA-N 0 0 228.292 1.588 10 0 BDAERN CCN(CC)c1nc(C)nc(Cl)n1 ZINC000084025432 343514249 /nfs/dbraw/zinc/51/42/49/343514249.db2.gz GAAFRONMQXMHHC-UHFFFAOYSA-N 0 0 200.673 1.680 10 0 BDAERN [NH3+][C@@H]1c2ccc(F)cc2N=N[C@@H]1C(=O)[O-] ZINC000044830793 343516533 /nfs/dbraw/zinc/51/65/33/343516533.db2.gz MBQRLUBIASCYEQ-SFYZADRCSA-N 0 0 209.180 1.376 10 0 BDAERN CC(=O)N1CC[C@H](c2ccc(CO)cc2)C1 ZINC000616613203 343521116 /nfs/dbraw/zinc/52/11/16/343521116.db2.gz ZHOIFTMRMUFUSK-ZDUSSCGKSA-N 0 0 219.284 1.515 10 0 BDAERN CS(=O)(=O)N1CCC[C@H](C(F)F)CC1 ZINC000616631270 343527147 /nfs/dbraw/zinc/52/71/47/343527147.db2.gz VHATUNDNOPMAGE-ZETCQYMHSA-N 0 0 227.276 1.313 10 0 BDAERN CC(=O)N1CCOC[C@@H]1c1cccc(CO)c1 ZINC000616640082 343529002 /nfs/dbraw/zinc/52/90/02/343529002.db2.gz SILLCHYHYWHWDJ-CYBMUJFWSA-N 0 0 235.283 1.099 10 0 BDAERN CNc1ccccc1[C@@H]1CN(C(N)=O)CCO1 ZINC000616643982 343530180 /nfs/dbraw/zinc/53/01/80/343530180.db2.gz MRWXUYJIWLLBEH-NSHDSACASA-N 0 0 235.287 1.180 10 0 BDAERN CC(C)N1CCCOC[C@@H]1c1ncco1 ZINC000616645884 343530616 /nfs/dbraw/zinc/53/06/16/343530616.db2.gz LQOYUSDKACBHSV-SNVBAGLBSA-N 0 0 210.277 1.846 10 0 BDAERN COC(=O)N1CCCO[C@H](C(F)F)C1 ZINC000616651713 343531114 /nfs/dbraw/zinc/53/11/14/343531114.db2.gz OMAZQZRORCFQJS-LURJTMIESA-N 0 0 209.192 1.109 10 0 BDAERN CN1c2ccccc2CC[C@@H]1c1cn[nH]n1 ZINC000616667647 343533938 /nfs/dbraw/zinc/53/39/38/343533938.db2.gz BNACGDHPXKLMDP-GFCCVEGCSA-N 0 0 214.272 1.928 10 0 BDAERN CN1C[C@@H](c2nnc[nH]2)Cc2ccccc21 ZINC000616672310 343534250 /nfs/dbraw/zinc/53/42/50/343534250.db2.gz HRKAJKIFIHBKOT-JTQLQIEISA-N 0 0 214.272 1.581 10 0 BDAERN NC(=O)N1c2ccccc2CC[C@@H]1c1cn[nH]c1 ZINC000616669519 343534445 /nfs/dbraw/zinc/53/44/45/343534445.db2.gz SSOUMWJUVCNUCM-GFCCVEGCSA-N 0 0 242.282 1.982 10 0 BDAERN COCc1noc(-c2cccc(N)c2C)n1 ZINC000045894394 343535555 /nfs/dbraw/zinc/53/55/55/343535555.db2.gz VNDWUNZFQBLSPD-UHFFFAOYSA-N 0 0 219.244 1.774 10 0 BDAERN Cn1ncc([C@@H]2NCCc3nc[nH]c32)c1Cl ZINC000712426966 537787209 /nfs/dbraw/zinc/78/72/09/537787209.db2.gz KOALRUJNLDVKKA-QMMMGPOBSA-N 0 0 237.694 1.032 10 0 BDAERN CCOC(=O)[C@@H](C)N[C@H]1CCc2c1cccc2O ZINC000049371842 343596684 /nfs/dbraw/zinc/59/66/84/343596684.db2.gz IBBSGOFNXKCZFS-SKDRFNHKSA-N 0 0 249.310 1.921 10 0 BDAERN CN(c1cc(Cl)ncn1)C1CCOCC1 ZINC000048631278 343585011 /nfs/dbraw/zinc/58/50/11/343585011.db2.gz SJZYHMTUSANOLF-UHFFFAOYSA-N 0 0 227.695 1.745 10 0 BDAERN O=C(NCC1=CCCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000379587539 343580552 /nfs/dbraw/zinc/58/05/52/343580552.db2.gz MIVJKYLOMAEHTR-ZSBIGDGJSA-N 0 0 221.300 1.495 10 0 BDAERN COc1ccc(CN2C[C@H](C)NC2=O)cc1 ZINC000205207354 343619614 /nfs/dbraw/zinc/61/96/14/343619614.db2.gz QRODCTHEFPFDCQ-VIFPVBQESA-N 0 0 220.272 1.609 10 0 BDAERN COC(=O)c1cc(OC(F)(F)F)cc(=O)[nH]1 ZINC000309496703 343620381 /nfs/dbraw/zinc/62/03/81/343620381.db2.gz DQAJOOPMGHTLNK-UHFFFAOYSA-N 0 0 237.133 1.472 10 0 BDAERN CCN(C)c1ncc(Br)cc1CO ZINC000050042979 343608130 /nfs/dbraw/zinc/60/81/30/343608130.db2.gz IHPYLGUCVMBUMF-UHFFFAOYSA-N 0 0 245.120 1.793 10 0 BDAERN COC1=CC2=CCC[C@H]3C2=C1CN[C@@H](C)C3=O ZINC000205050211 343614125 /nfs/dbraw/zinc/61/41/25/343614125.db2.gz KBRCDIUULCUJBS-WPRPVWTQSA-N 0 0 231.295 1.724 10 0 BDAERN C[C@H]1CCC[C@@H]1C(=O)NCc1c[nH]c(=O)[nH]1 ZINC000379863110 343643356 /nfs/dbraw/zinc/64/33/56/343643356.db2.gz VERGBZRDJXTVDQ-CBAPKCEASA-N 0 0 223.276 1.168 10 0 BDAERN CO[C@@H]1C[C@@H](n2cnnc2Cl)C1(C)C ZINC000234768845 343654830 /nfs/dbraw/zinc/65/48/30/343654830.db2.gz NSLMRXQBKIJABS-RNFRBKRXSA-N 0 0 215.684 1.918 10 0 BDAERN CCOC(=O)[C@@H]1CCCN1c1nc(C)ns1 ZINC000087632835 343655333 /nfs/dbraw/zinc/65/53/33/343655333.db2.gz WPCZZTZOFYGILJ-QMMMGPOBSA-N 0 0 241.316 1.378 10 0 BDAERN CN(C(N)=O)c1ccc(Br)cc1N ZINC000234209445 343662837 /nfs/dbraw/zinc/66/28/37/343662837.db2.gz JTZFKTOPHUERED-UHFFFAOYSA-N 0 0 244.092 1.546 10 0 BDAERN O=C(Cc1cccs1)N[C@@H]1CCC[C@@H](O)C1 ZINC000077102759 343665644 /nfs/dbraw/zinc/66/56/44/343665644.db2.gz KOHLSGQWJQULLD-NXEZZACHSA-N 0 0 239.340 1.710 10 0 BDAERN CNc1nnc(Cc2ccsc2)n1C ZINC000159003880 346958144 /nfs/dbraw/zinc/95/81/44/346958144.db2.gz OQWLSNVYEUPZOE-UHFFFAOYSA-N 0 0 208.290 1.509 10 0 BDAERN Nc1c(Cl)cnn1C[C@H]1CCOC1 ZINC000043665534 343696865 /nfs/dbraw/zinc/69/68/65/343696865.db2.gz ALNSEFXMSCTFMI-ZCFIWIBFSA-N 0 0 201.657 1.155 10 0 BDAERN Nc1c(Br)cnn1C[C@@H]1CCOC1 ZINC000043666271 343697192 /nfs/dbraw/zinc/69/71/92/343697192.db2.gz WFRNTWIQAAJWFF-LURJTMIESA-N 0 0 246.108 1.264 10 0 BDAERN CC[N@@H+]1CC[C@H](c2ccccc2C(N)=O)C1 ZINC000616613423 349837068 /nfs/dbraw/zinc/83/70/68/349837068.db2.gz JTNXDVKZFJRMMT-JTQLQIEISA-N 0 0 218.300 1.595 10 0 BDAERN CCOC(=O)N1CCSC(C)(C)C1 ZINC000135071395 343712662 /nfs/dbraw/zinc/71/26/62/343712662.db2.gz RVELFBJWSMSAMR-UHFFFAOYSA-N 0 0 203.307 1.970 10 0 BDAERN Cc1nc(C)c([C@H](C)S(N)(=O)=O)s1 ZINC000082589427 537806759 /nfs/dbraw/zinc/80/67/59/537806759.db2.gz YWFUTFGTHLNAKE-YFKPBYRVSA-N 0 0 220.319 1.109 10 0 BDAERN CCc1nc2ccccc2n1C[C@@H]1CO1 ZINC000062807657 343744757 /nfs/dbraw/zinc/74/47/57/343744757.db2.gz AIVVBTMLKANATD-SECBINFHSA-N 0 0 202.257 1.998 10 0 BDAERN NS(=O)(=O)Cc1nc(Cl)ccc1Cl ZINC000061630380 343726712 /nfs/dbraw/zinc/72/67/12/343726712.db2.gz VXTXVCLVSHJQTP-UHFFFAOYSA-N 0 0 241.099 1.177 10 0 BDAERN CC1=NN(c2ccc(N)cn2)C(=O)[C@@H]1C(C)C ZINC000061687679 343727997 /nfs/dbraw/zinc/72/79/97/343727997.db2.gz PFFSYTBEUJMDGL-LLVKDONJSA-N 0 0 232.287 1.659 10 0 BDAERN CN1C(=O)[C@H](O)C[C@@H]1c1ccccc1F ZINC000001650577 343767718 /nfs/dbraw/zinc/76/77/18/343767718.db2.gz SYUNFYOECZBNKM-NXEZZACHSA-N 0 0 209.220 1.090 10 0 BDAERN CN(c1ccc(N)cn1)[C@@H]1CCSC1 ZINC000037174418 343778319 /nfs/dbraw/zinc/77/83/19/343778319.db2.gz MSCSXLGBHBVZSV-SECBINFHSA-N 0 0 209.318 1.606 10 0 BDAERN COC(=O)N(C)[C@H](C=O)Cc1ccccc1 ZINC000209102704 343776592 /nfs/dbraw/zinc/77/65/92/343776592.db2.gz OKQGPYABRJLDLB-NSHDSACASA-N 0 0 221.256 1.495 10 0 BDAERN CN(c1ncccc1N)C1CCOCC1 ZINC000036320416 343779316 /nfs/dbraw/zinc/77/93/16/343779316.db2.gz GKRWGVHAGDMLOK-UHFFFAOYSA-N 0 0 207.277 1.279 10 0 BDAERN C1=CCN(c2ncnc3c2CCCC3)NC1 ZINC000624417384 343781392 /nfs/dbraw/zinc/78/13/92/343781392.db2.gz NMFNQPWDRPCIMH-UHFFFAOYSA-N 0 0 216.288 1.236 10 0 BDAERN O=C1Cc2cncnc2-c2ccccc2N1 ZINC000038339292 343783295 /nfs/dbraw/zinc/78/32/95/343783295.db2.gz XPAPXXWVFZQVPH-UHFFFAOYSA-N 0 0 211.224 1.638 10 0 BDAERN c1c2n(nc1-c1ccccn1)CC[NH2+]C2 ZINC000106878059 343785553 /nfs/dbraw/zinc/78/55/53/343785553.db2.gz PHOJGNUVGSJUCJ-UHFFFAOYSA-N 0 0 200.245 1.048 10 0 BDAERN OCc1ncn2c1CO[C@@H](c1ccccc1)C2 ZINC000409428074 343802734 /nfs/dbraw/zinc/80/27/34/343802734.db2.gz LPPWVKQDEIVYDG-CYBMUJFWSA-N 0 0 230.267 1.647 10 0 BDAERN CC(=O)c1cnn(C[C@@H]2CCCCO2)c1 ZINC000054716093 343789539 /nfs/dbraw/zinc/78/95/39/343789539.db2.gz OFHXTPLLRAWWNE-NSHDSACASA-N 0 0 208.261 1.655 10 0 BDAERN CO[C@H]1CCCN(c2ccccc2N)C1 ZINC000230220189 343793778 /nfs/dbraw/zinc/79/37/78/343793778.db2.gz XWNBUHWQCBEQGA-JTQLQIEISA-N 0 0 206.289 1.884 10 0 BDAERN C[C@@H](O)C1CCN(c2cc(Cl)ncn2)CC1 ZINC000235338584 343794737 /nfs/dbraw/zinc/79/47/37/343794737.db2.gz FGVXEJWILZZYHO-MRVPVSSYSA-N 0 0 241.722 1.727 10 0 BDAERN CO[C@H]1CCN(c2nsnc2Cl)C1 ZINC000235004383 343794927 /nfs/dbraw/zinc/79/49/27/343794927.db2.gz FKVQAQWXFGQBII-YFKPBYRVSA-N 0 0 219.697 1.417 10 0 BDAERN COC[C@H]1CCCN(c2ncccc2N)C1 ZINC000234882180 343794961 /nfs/dbraw/zinc/79/49/61/343794961.db2.gz XHOMGWGPPQONDU-JTQLQIEISA-N 0 0 221.304 1.527 10 0 BDAERN C[C@H](O)C1CCN(c2ccccc2N)CC1 ZINC000235571953 343795719 /nfs/dbraw/zinc/79/57/19/343795719.db2.gz XLCFYSYSYUMUAN-JTQLQIEISA-N 0 0 220.316 1.866 10 0 BDAERN CCOC[C@@H]1C[N@@H+]([C@H](C)C(=O)[O-])CC12CCC2 ZINC000409426609 343798616 /nfs/dbraw/zinc/79/86/16/343798616.db2.gz CMVOXSOPXVTSNX-MNOVXSKESA-N 0 0 241.331 1.598 10 0 BDAERN CC[C@H]1CN(c2ccc(N)cn2)CC[C@H]1O ZINC000409426922 343799437 /nfs/dbraw/zinc/79/94/37/343799437.db2.gz DDWKLMAZHMPQCA-GXSJLCMTSA-N 0 0 221.304 1.261 10 0 BDAERN C[C@H](O)[C@@H]1CC[N@@H+](C2CCC(C(=O)[O-])CC2)C1 ZINC000409428383 343803264 /nfs/dbraw/zinc/80/32/64/343803264.db2.gz MIDZMOCDSKPQIL-UZEXVOJHSA-N 0 0 241.331 1.333 10 0 BDAERN C[C@H]1CCC[C@H](C)N1c1ccc(=O)[nH]n1 ZINC000409427682 343801543 /nfs/dbraw/zinc/80/15/43/343801543.db2.gz BPZLHHIRAOFPMA-IUCAKERBSA-N 0 0 207.277 1.950 10 0 BDAERN Cn1c(=O)c(CO)cc2cc(F)ccc21 ZINC000409421936 343812412 /nfs/dbraw/zinc/81/24/12/343812412.db2.gz ADPAXHORBHEFCQ-UHFFFAOYSA-N 0 0 207.204 1.170 10 0 BDAERN O=C([O-])C1CCC([N@@H+]2CC[C@H](F)C2)CC1 ZINC000409422242 343812872 /nfs/dbraw/zinc/81/28/72/343812872.db2.gz CDESNPZLNJDMOI-KYHHOPLUSA-N 0 0 215.268 1.674 10 0 BDAERN CCc1cccc2c1C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000238305262 537820944 /nfs/dbraw/zinc/82/09/44/537820944.db2.gz MYAQMMCFQBQBGT-NSHDSACASA-N 0 0 205.257 1.348 10 0 BDAERN O=C1Cc2cncnc2-c2sccc2N1 ZINC000409425099 343818073 /nfs/dbraw/zinc/81/80/73/343818073.db2.gz JXIFUHQDGFAJKA-UHFFFAOYSA-N 0 0 217.253 1.700 10 0 BDAERN C[C@H]1CN(c2ccccc2N)C[C@H]1CO ZINC000409425417 343819231 /nfs/dbraw/zinc/81/92/31/343819231.db2.gz FSXOYBUUQCQPRK-UWVGGRQHSA-N 0 0 206.289 1.333 10 0 BDAERN O=C([O-])CC[N@@H+]1CCC[C@H](C(F)F)C1 ZINC000409425430 343819406 /nfs/dbraw/zinc/81/94/06/343819406.db2.gz FTQRPVOCJCXMGV-ZETCQYMHSA-N 0 0 207.220 1.438 10 0 BDAERN O=Cc1cn([C@@H]2CC[N@@H+](C3CCCC3)C2)nn1 ZINC000409425624 343819699 /nfs/dbraw/zinc/81/96/99/343819699.db2.gz MHZNGOWZIQTQBK-GFCCVEGCSA-N 0 0 234.303 1.280 10 0 BDAERN COC[C@H]1CCC[N@@H+]1C1CCC(C(=O)[O-])CC1 ZINC000409432229 343825725 /nfs/dbraw/zinc/82/57/25/343825725.db2.gz UZVHLNXQUNMYNI-HTAVTVPLSA-N 0 0 241.331 1.741 10 0 BDAERN O=C([O-])[C@H]1[NH2+]CC2(CCCC2)n2cccc21 ZINC000409432364 343826089 /nfs/dbraw/zinc/82/60/89/343826089.db2.gz NPVDNCSZVIVMFL-JTQLQIEISA-N 0 0 220.272 1.486 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CCOC[C@@H]2CCCC[C@@H]21 ZINC000409432377 343826144 /nfs/dbraw/zinc/82/61/44/343826144.db2.gz LFKHJQLAHJFELL-TUAOUCFPSA-N 0 0 241.331 1.741 10 0 BDAERN CCOC[C@@H]1C[N@H+](CCC(=O)[O-])C[C@@H]1C ZINC000409432646 343827143 /nfs/dbraw/zinc/82/71/43/343827143.db2.gz LMLLRBKQXDQGTP-UWVGGRQHSA-N 0 0 215.293 1.066 10 0 BDAERN C[C@@H](O)[C@H]1CCCCN1c1ncccc1N ZINC000409428425 343803511 /nfs/dbraw/zinc/80/35/11/343803511.db2.gz MNOXJBLGIPTEOC-MWLCHTKSSA-N 0 0 221.304 1.404 10 0 BDAERN C[C@@H](O)[C@@H]1CCCN1c1ccc(N)cn1 ZINC000409428442 343803810 /nfs/dbraw/zinc/80/38/10/343803810.db2.gz MOHUZLXXDOQARH-SCZZXKLOSA-N 0 0 207.277 1.013 10 0 BDAERN O=c1cc(N2CCC(F)(F)CC2)[nH]c(=O)[nH]1 ZINC000409428743 343804271 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/nfs/dbraw/zinc/86/21/79/345862179.db2.gz JOVYXKXZEQMJSX-SNVBAGLBSA-N 0 0 211.286 1.359 10 0 BDAERN COC(=O)C(=CC(C)(C)C)C(=O)OC ZINC000034406529 345827007 /nfs/dbraw/zinc/82/70/07/345827007.db2.gz SXCYWXZOUZKVOD-UHFFFAOYSA-N 0 0 200.234 1.305 10 0 BDAERN O=c1[nH]c2c(c(=O)[nH]1)CC[C@@H]2c1ccccc1 ZINC000034416503 345828446 /nfs/dbraw/zinc/82/84/46/345828446.db2.gz CNPYJBLTBHXQFR-SECBINFHSA-N 0 0 228.251 1.141 10 0 BDAERN Nc1ncn(-c2c(F)cccc2Cl)n1 ZINC000307589173 345833091 /nfs/dbraw/zinc/83/30/91/345833091.db2.gz ZRLNKLQXSICSQE-UHFFFAOYSA-N 0 0 212.615 1.642 10 0 BDAERN COc1cccc2c1C[C@@]1(CCCC(=O)N1)CO2 ZINC000034435160 345833579 /nfs/dbraw/zinc/83/35/79/345833579.db2.gz ONYTXLWTJBNQSB-AWEZNQCLSA-N 0 0 247.294 1.669 10 0 BDAERN Cc1ccc([C@H]2C[C@@H]2S(N)(=O)=O)s1 ZINC000402706556 345834483 /nfs/dbraw/zinc/83/44/83/345834483.db2.gz QFAYGGMFNMZZBD-SVRRBLITSA-N 0 0 217.315 1.201 10 0 BDAERN O=C1CCCC[C@H]1[C@@H](O)c1ccncc1 ZINC000034604551 345836952 /nfs/dbraw/zinc/83/69/52/345836952.db2.gz XMRRGLWNAQVZMK-PWSUYJOCSA-N 0 0 205.257 1.874 10 0 BDAERN COC(=O)c1cnc(OCC(F)F)c(C)c1 ZINC000142450852 345863448 /nfs/dbraw/zinc/86/34/48/345863448.db2.gz XSRFFKOVWGUXEZ-UHFFFAOYSA-N 0 0 231.198 1.821 10 0 BDAERN CCCC(=O)N1CCC(c2ccnn2C)CC1 ZINC000124572987 168537703 /nfs/dbraw/zinc/53/77/03/168537703.db2.gz KRTCUNLVMKVSDM-UHFFFAOYSA-N 0 0 235.331 1.926 10 0 BDAERN COc1cc2cccnc2cc1[C@@H](O)[C@H](C)O ZINC000143714352 345866795 /nfs/dbraw/zinc/86/67/95/345866795.db2.gz CMKISCBLASUFMG-SDBXPKJASA-N 0 0 233.267 1.658 10 0 BDAERN COc1cc2cccnc2cc1[C@H](O)[C@@H](C)O ZINC000143714141 345866856 /nfs/dbraw/zinc/86/68/56/345866856.db2.gz CMKISCBLASUFMG-AMIZOPFISA-N 0 0 233.267 1.658 10 0 BDAERN Cc1ccc2c(c1)C(=O)N(C[C@@H](O)C1CC1)C2=O ZINC000071306319 178944437 /nfs/dbraw/zinc/94/44/37/178944437.db2.gz IAKBWSZHWWUIKQ-GFCCVEGCSA-N 0 0 245.278 1.362 10 0 BDAERN Cc1ccc(F)cc1[C@H](O)CC1OCCO1 ZINC000235805840 345916231 /nfs/dbraw/zinc/91/62/31/345916231.db2.gz AZKGMNMTGBOXDU-LLVKDONJSA-N 0 0 226.247 1.931 10 0 BDAERN Cc1nccn1-c1nc(F)c(F)cc1F ZINC000235807698 345917032 /nfs/dbraw/zinc/91/70/32/345917032.db2.gz CMKJOUHZUSUTFX-UHFFFAOYSA-N 0 0 213.162 1.993 10 0 BDAERN NS(=O)(=O)Cc1cc2ccccc2o1 ZINC000136177207 345953636 /nfs/dbraw/zinc/95/36/36/345953636.db2.gz FAUIRENTUFLDLU-UHFFFAOYSA-N 0 0 211.242 1.221 10 0 BDAERN CC1(C)CCC[C@H]1C(=O)N1CC=CCN1 ZINC000628221697 345958575 /nfs/dbraw/zinc/95/85/75/345958575.db2.gz QLZUUOBECPSHNU-JTQLQIEISA-N 0 0 208.305 1.716 10 0 BDAERN O=C(CC[C@@H]1CCCCO1)N1CC=CCN1 ZINC000628223365 345964257 /nfs/dbraw/zinc/96/42/57/345964257.db2.gz BRGIFBJAUHYZCN-NSHDSACASA-N 0 0 224.304 1.239 10 0 BDAERN Cc1nccnc1[C@@]1(C)CC(=O)CCO1 ZINC000235824459 345937158 /nfs/dbraw/zinc/93/71/58/345937158.db2.gz BTEUXJYUMWPHQG-LLVKDONJSA-N 0 0 206.245 1.380 10 0 BDAERN CCOc1cc2ccc(=O)oc2cc1O ZINC000145460928 345937538 /nfs/dbraw/zinc/93/75/38/345937538.db2.gz CONFQBNXKLBPCQ-UHFFFAOYSA-N 0 0 206.197 1.897 10 0 BDAERN O=C([C@H]1COc2ccccc21)N1CC=CCN1 ZINC000628223838 345964938 /nfs/dbraw/zinc/96/49/38/345964938.db2.gz SUMMHZBODQHRLS-NSHDSACASA-N 0 0 230.267 1.066 10 0 BDAERN C[C@@H]1CCCC[C@@H]1C(=O)N1CC=CCN1 ZINC000628219367 345950751 /nfs/dbraw/zinc/95/07/51/345950751.db2.gz KUIULCBYEFDNBZ-MNOVXSKESA-N 0 0 208.305 1.716 10 0 BDAERN CN(c1ccnc(C(N)=S)c1)C1CC1 ZINC000061812450 345952000 /nfs/dbraw/zinc/95/20/00/345952000.db2.gz NVHSEYYCKMLZNW-UHFFFAOYSA-N 0 0 207.302 1.314 10 0 BDAERN Nc1ccn(COCc2ccccc2)n1 ZINC000075603391 537928619 /nfs/dbraw/zinc/92/86/19/537928619.db2.gz SQXRZRUEDBWTLN-UHFFFAOYSA-N 0 0 203.245 1.640 10 0 BDAERN COc1cnc([N+](=O)[O-])c(OC(F)(F)F)c1 ZINC000390465027 346051199 /nfs/dbraw/zinc/05/11/99/346051199.db2.gz ADAJIIVPQBTLFO-UHFFFAOYSA-N 0 0 238.121 1.897 10 0 BDAERN Oc1ccc2c(c1)CC[C@@H]2N1CCOCC1 ZINC000148091094 346033007 /nfs/dbraw/zinc/03/30/07/346033007.db2.gz CZEHGRPCMSJILV-ZDUSSCGKSA-N 0 0 219.284 1.712 10 0 BDAERN C[C@@H]1CCN(C(=O)N2CCC[C@@H]2C(C)(C)O)C1 ZINC000334205715 133585717 /nfs/dbraw/zinc/58/57/17/133585717.db2.gz YHOQNDFVCBZTHJ-GHMZBOCLSA-N 0 0 240.347 1.684 10 0 BDAERN CC(C)[C@H](CO)C(=O)N1CCC[C@@H]1C(C)(C)O ZINC000408351226 535024146 /nfs/dbraw/zinc/02/41/46/535024146.db2.gz CLTKPMIZFZYUHT-WDEREUQCSA-N 0 0 243.347 1.013 10 0 BDAERN COC(=O)[C@@H]1Cc2c(cccc2OC)N1 ZINC000146331428 537941363 /nfs/dbraw/zinc/94/13/63/537941363.db2.gz VWLAYMRYEOWEAA-VIFPVBQESA-N 0 0 207.229 1.205 10 0 BDAERN Nc1nccc2c(Br)c[nH]c21 ZINC000096320750 346112215 /nfs/dbraw/zinc/11/22/15/346112215.db2.gz OMBBPXUTPHOHHV-UHFFFAOYSA-N 0 0 212.050 1.908 10 0 BDAERN CCOC(=O)c1c(C)nn2ccc(OC)cc12 ZINC000096320976 346112747 /nfs/dbraw/zinc/11/27/47/346112747.db2.gz WSZJORLICNLGNF-UHFFFAOYSA-N 0 0 234.255 1.828 10 0 BDAERN CNS(=O)(=O)[C@@H](C)c1ccc(C)cc1OC ZINC000669375570 537954544 /nfs/dbraw/zinc/95/45/44/537954544.db2.gz NJLZJVMLHSOPLC-VIFPVBQESA-N 0 0 243.328 1.614 10 0 BDAERN Cc1cc(C(=O)N2CC=CCN2)c(C)o1 ZINC000628226524 346173311 /nfs/dbraw/zinc/17/33/11/346173311.db2.gz RETUJTKGKGSGDS-UHFFFAOYSA-N 0 0 206.245 1.413 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1ccc(C)cc1OC ZINC000669375569 537954730 /nfs/dbraw/zinc/95/47/30/537954730.db2.gz NJLZJVMLHSOPLC-SECBINFHSA-N 0 0 243.328 1.614 10 0 BDAERN Cc1ccc(O[C@H](C)C(=O)N2CC=CCN2)cc1 ZINC000628227088 346174569 /nfs/dbraw/zinc/17/45/69/346174569.db2.gz QVJAQNJOEXLXAX-GFCCVEGCSA-N 0 0 246.310 1.665 10 0 BDAERN CCc1cccc(OCC(=O)N2CC=CCN2)c1 ZINC000628226834 346174619 /nfs/dbraw/zinc/17/46/19/346174619.db2.gz GICPIWJDTZUGHP-UHFFFAOYSA-N 0 0 246.310 1.531 10 0 BDAERN Cc1cccc(C(=O)N2CC=CCN2)c1C ZINC000628227714 346176023 /nfs/dbraw/zinc/17/60/23/346176023.db2.gz PRFZXJVAHNHIQF-UHFFFAOYSA-N 0 0 216.284 1.820 10 0 BDAERN Cc1ccn(CC(=O)C(C)(C)C)c(=O)c1 ZINC000061909317 346176076 /nfs/dbraw/zinc/17/60/76/346176076.db2.gz WTRIQFMRXJWIRH-UHFFFAOYSA-N 0 0 207.273 1.772 10 0 BDAERN Cc1ccc(C)c(C(=O)N2CC=CCN2)c1 ZINC000628227758 346176169 /nfs/dbraw/zinc/17/61/69/346176169.db2.gz QVFIILCUCFFINR-UHFFFAOYSA-N 0 0 216.284 1.820 10 0 BDAERN CN1CC[C@H](n2cnc(Br)c2)C1 ZINC000669374504 537951105 /nfs/dbraw/zinc/95/11/05/537951105.db2.gz IKKWKZDFBUHDOU-ZETCQYMHSA-N 0 0 230.109 1.522 10 0 BDAERN C[C@H]1C[C@@H](O)CN(C(=O)C2CCC=CCC2)C1 ZINC000636009644 346152584 /nfs/dbraw/zinc/15/25/84/346152584.db2.gz MGAXIMBDZDGQTI-WCQYABFASA-N 0 0 237.343 1.962 10 0 BDAERN Cc1ccc2sc(Cl)nc2[n+]1[O-] ZINC000089229375 178990614 /nfs/dbraw/zinc/99/06/14/178990614.db2.gz KTFSYDREJZBLTJ-UHFFFAOYSA-N 0 0 200.650 1.892 10 0 BDAERN CNS(=O)(=O)Cc1ccc(C(C)C)cc1 ZINC000669375283 537953139 /nfs/dbraw/zinc/95/31/39/537953139.db2.gz HKYQNNYDBUTLJS-UHFFFAOYSA-N 0 0 227.329 1.859 10 0 BDAERN CC[C@@H]1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000669375708 537956297 /nfs/dbraw/zinc/95/62/97/537956297.db2.gz RJOHGQHGEPTKJS-RKDXNWHRSA-N 0 0 205.323 1.504 10 0 BDAERN CNS(=O)(=O)[C@H](C)c1cc(C)ccc1OC ZINC000669375613 537956302 /nfs/dbraw/zinc/95/63/02/537956302.db2.gz OPEZENQQWSVPEM-SECBINFHSA-N 0 0 243.328 1.614 10 0 BDAERN CNS(=O)(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000669375525 537956569 /nfs/dbraw/zinc/95/65/69/537956569.db2.gz MMRLQNDXOJWYLA-OUAUKWLOSA-N 0 0 233.377 1.996 10 0 BDAERN Cc1ccc(F)c(S(N)(=O)=O)c1Cl ZINC000167028516 346182624 /nfs/dbraw/zinc/18/26/24/346182624.db2.gz YAVOQKIHNOBLSZ-UHFFFAOYSA-N 0 0 223.656 1.435 10 0 BDAERN CSCCCN(C)CC(F)(F)CN ZINC000308331766 537954586 /nfs/dbraw/zinc/95/45/86/537954586.db2.gz LBCYCZKBQCQFKH-UHFFFAOYSA-N 0 0 212.309 1.265 10 0 BDAERN O=C(NCC1CC1)c1cc(Cl)nnc1Cl ZINC000236074955 346189040 /nfs/dbraw/zinc/18/90/40/346189040.db2.gz BLOFPXIZDBLXFJ-UHFFFAOYSA-N 0 0 246.097 1.923 10 0 BDAERN Cn1nnc(Br)c1[C@H]1CCC(=O)C1 ZINC000236142200 346196830 /nfs/dbraw/zinc/19/68/30/346196830.db2.gz ZIVCRWZAZFEGEY-YFKPBYRVSA-N 0 0 244.092 1.414 10 0 BDAERN Cc1cccc(C(=O)Cn2cncn2)c1 ZINC000034276020 179003952 /nfs/dbraw/zinc/00/39/52/179003952.db2.gz HCIGIOOIISPLTN-UHFFFAOYSA-N 0 0 201.229 1.469 10 0 BDAERN Nc1cnc(Cl)nc1NCCC1CC1 ZINC000236360258 346229436 /nfs/dbraw/zinc/22/94/36/346229436.db2.gz CLLYZLHORHYLAY-UHFFFAOYSA-N 0 0 212.684 1.924 10 0 BDAERN COC(=O)Cc1ncccc1OC(F)(F)F ZINC000390633125 346229537 /nfs/dbraw/zinc/22/95/37/346229537.db2.gz IZHSEYQAURLQBR-UHFFFAOYSA-N 0 0 235.161 1.696 10 0 BDAERN CC[C@H](c1cccc(F)c1)S(=O)(=O)NC ZINC000669375632 537957585 /nfs/dbraw/zinc/95/75/85/537957585.db2.gz PBOOTENITGUSKG-SNVBAGLBSA-N 0 0 231.292 1.826 10 0 BDAERN CNS(=O)(=O)[C@@H]1CCCCC1(C)C ZINC000669375807 537957775 /nfs/dbraw/zinc/95/77/75/537957775.db2.gz VLJAURSYVMVQGQ-MRVPVSSYSA-N 0 0 205.323 1.504 10 0 BDAERN Nc1ncc(F)c(Sc2ncco2)n1 ZINC000236374967 346231834 /nfs/dbraw/zinc/23/18/34/346231834.db2.gz CQHHLCYYQDFGFI-UHFFFAOYSA-N 0 0 212.209 1.337 10 0 BDAERN CC[C@H](c1ccccc1OC)S(=O)(=O)NC ZINC000669375810 537958554 /nfs/dbraw/zinc/95/85/54/537958554.db2.gz VOEBAKHHPQYKDT-LLVKDONJSA-N 0 0 243.328 1.696 10 0 BDAERN CNS(=O)(=O)[C@@H](C)CCCC(F)(F)F ZINC000669375788 537958588 /nfs/dbraw/zinc/95/85/88/537958588.db2.gz UTUOTHWCKMPDKZ-LURJTMIESA-N 0 0 233.255 1.657 10 0 BDAERN NS(=O)(=O)Cc1ccc(Cl)nc1Cl ZINC000236300075 346223602 /nfs/dbraw/zinc/22/36/02/346223602.db2.gz YQZOHFDKQGQSEQ-UHFFFAOYSA-N 0 0 241.099 1.177 10 0 BDAERN Cc1cccc(C(=O)N2CCC[C@@H](O)[C@@H]2C)c1O ZINC000296205663 179008817 /nfs/dbraw/zinc/00/88/17/179008817.db2.gz VOKMDRMYDPZVAR-CMPLNLGQSA-N 0 0 249.310 1.686 10 0 BDAERN CNS(=O)(=O)[C@H](C)Cc1cccs1 ZINC000669376224 537961692 /nfs/dbraw/zinc/96/16/92/537961692.db2.gz KHSVXFRNPMDVGO-SSDOTTSWSA-N 0 0 219.331 1.228 10 0 BDAERN Cc1cnn(Cc2ccc(Cl)nn2)c1 ZINC000167418554 346245558 /nfs/dbraw/zinc/24/55/58/346245558.db2.gz UIMJYZBFTMUUBK-UHFFFAOYSA-N 0 0 208.652 1.683 10 0 BDAERN O[C@H]1CSC[C@@H]1Cc1cncc(F)c1 ZINC000236544788 346250900 /nfs/dbraw/zinc/25/09/00/346250900.db2.gz RNZYRFFYSRLYFP-WPRPVWTQSA-N 0 0 213.277 1.487 10 0 BDAERN C[C@@H](O)c1cc(C(F)(F)F)cc(=O)[nH]1 ZINC000167471302 346251629 /nfs/dbraw/zinc/25/16/29/346251629.db2.gz DAOLDXMYYRVUJR-SCSAIBSYSA-N 0 0 207.151 1.859 10 0 BDAERN COCC(=O)c1ccc(Cl)cc1C(=O)OC ZINC000390660218 346257111 /nfs/dbraw/zinc/25/71/11/346257111.db2.gz PWHDHVCSAFTFDC-UHFFFAOYSA-N 0 0 242.658 1.956 10 0 BDAERN CC(=O)CC(=O)Nc1ccc(O)c(C)c1 ZINC000148502957 346257522 /nfs/dbraw/zinc/25/75/22/346257522.db2.gz XJFOLFHYHLOTQE-UHFFFAOYSA-N 0 0 207.229 1.618 10 0 BDAERN CC1=NN(C)C(=O)C1c1cccc(CO)c1 ZINC000675054697 537962691 /nfs/dbraw/zinc/96/26/91/537962691.db2.gz SNTOVPOZIJUTEF-UHFFFAOYSA-N 0 0 218.256 1.593 10 0 BDAERN Cc1cccc(C(=O)OC(F)F)c1N ZINC000041048004 179026184 /nfs/dbraw/zinc/02/61/84/179026184.db2.gz WPDYUTYUOOVQLU-UHFFFAOYSA-N 0 0 201.172 1.957 10 0 BDAERN CSc1ncc(C=O)c(NC(C)C)n1 ZINC000034415634 346269378 /nfs/dbraw/zinc/26/93/78/346269378.db2.gz YJZIKIPOAWHAQU-UHFFFAOYSA-N 0 0 211.290 1.831 10 0 BDAERN COC[C@H](C)n1ncc2c1ncnc2Cl ZINC000669377357 537964124 /nfs/dbraw/zinc/96/41/24/537964124.db2.gz NRNQUOQIGBXJAT-LURJTMIESA-N 0 0 226.667 1.687 10 0 BDAERN Cc1cccc(C(=O)NC[C@H]2CCCC[C@H]2O)n1 ZINC000077207631 179018833 /nfs/dbraw/zinc/01/88/33/179018833.db2.gz ZJKQHZTWTGCHGP-DGCLKSJQSA-N 0 0 248.326 1.671 10 0 BDAERN CC[C@H]1CN(CC(F)(F)CN)CCS1 ZINC000308589931 537964878 /nfs/dbraw/zinc/96/48/78/537964878.db2.gz UTGQCOHBTHVPJN-QMMMGPOBSA-N 0 0 224.320 1.408 10 0 BDAERN Cc1ccc(Cl)c(OS(N)(=O)=O)c1 ZINC000221602606 346277688 /nfs/dbraw/zinc/27/76/88/346277688.db2.gz IRDATDHFYALLAC-UHFFFAOYSA-N 0 0 221.665 1.231 10 0 BDAERN CCOC(=O)C(F)(F)c1cnn(C)c1 ZINC000052232681 346297398 /nfs/dbraw/zinc/29/73/98/346297398.db2.gz KDTHQZRKDNBPIL-UHFFFAOYSA-N 0 0 204.176 1.075 10 0 BDAERN Cc1ccc(NC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000110341190 323116662 /nfs/dbraw/zinc/11/66/62/323116662.db2.gz WYTORRHRPFNSKL-SECBINFHSA-N 0 0 218.256 1.070 10 0 BDAERN Cc1cccc(C)c1C[C@@H](C[NH3+])C(=O)[O-] ZINC000076137307 179039386 /nfs/dbraw/zinc/03/93/86/179039386.db2.gz BIXIDIGTNPATQM-JTQLQIEISA-N 0 0 207.273 1.505 10 0 BDAERN COc1cc(F)cc(SC)c1C(N)=O ZINC000148572766 346332282 /nfs/dbraw/zinc/33/22/82/346332282.db2.gz SVEDNUXKQLDXKD-UHFFFAOYSA-N 0 0 215.249 1.655 10 0 BDAERN Cc1cccc(C)c1OC[C@](C)([NH3+])C(=O)[O-] ZINC000045509471 179048237 /nfs/dbraw/zinc/04/82/37/179048237.db2.gz PHHFQFZGOKSARM-LBPRGKRZSA-N 0 0 223.272 1.484 10 0 BDAERN CC(C)S(=O)(=O)Nc1cccc2c1CCN2 ZINC000669378950 537973126 /nfs/dbraw/zinc/97/31/26/537973126.db2.gz PVEFSXBVHNXEJG-UHFFFAOYSA-N 0 0 240.328 1.805 10 0 BDAERN O=C(NCC1CC(O)C1)C1CCC=CCC1 ZINC000636287895 346379662 /nfs/dbraw/zinc/37/96/62/346379662.db2.gz XFQOIWVAYDDCQY-UHFFFAOYSA-N 0 0 223.316 1.620 10 0 BDAERN CC(C)NC(=O)[C@H]1C[C@@H]1[C@H]1COC(C)(C)O1 ZINC000669379319 537976681 /nfs/dbraw/zinc/97/66/81/537976681.db2.gz BYHLACLZCINMTB-LPEHRKFASA-N 0 0 227.304 1.299 10 0 BDAERN O=C1CCN(C2CCSCC2)C(=O)C1 ZINC000159384512 346420176 /nfs/dbraw/zinc/42/01/76/346420176.db2.gz VAGOBIFVNQUDKR-UHFFFAOYSA-N 0 0 213.302 1.074 10 0 BDAERN CNc1ccnc(-c2nc(C)cs2)n1 ZINC000159625620 346427084 /nfs/dbraw/zinc/42/70/84/346427084.db2.gz NYVWTEYFAPSTBR-UHFFFAOYSA-N 0 0 206.274 1.950 10 0 BDAERN Cc1cccc(CN2C[C@@H](CO)CC2=O)c1 ZINC000011893231 179082618 /nfs/dbraw/zinc/08/26/18/179082618.db2.gz KGCKUANIVKICSO-LBPRGKRZSA-N 0 0 219.284 1.336 10 0 BDAERN CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C ZINC000170713685 346439165 /nfs/dbraw/zinc/43/91/65/346439165.db2.gz AXRJYDLHHQXYQT-SECBINFHSA-N 0 0 244.335 1.768 10 0 BDAERN COC(=O)[C@H]1COC2(CCC(C)CC2)N1 ZINC000669379593 537980764 /nfs/dbraw/zinc/98/07/64/537980764.db2.gz GLKYICMJACMJDH-INWMGODYSA-N 0 0 213.277 1.054 10 0 BDAERN COc1nc2c(cc(Br)cc2N)[nH]1 ZINC000160393459 346451533 /nfs/dbraw/zinc/45/15/33/346451533.db2.gz MYIKOAQYASXPRI-UHFFFAOYSA-N 0 0 242.076 1.916 10 0 BDAERN C[C@@H](NC(=O)NCCCCCO)C(C)(C)C ZINC000193074900 346506808 /nfs/dbraw/zinc/50/68/08/346506808.db2.gz CHQQUVLKJPMMLW-SNVBAGLBSA-N 0 0 230.352 1.883 10 0 BDAERN CCCC(=O)N[C@H]1CCCN(C(=O)NCC)C1 ZINC000101763455 168559861 /nfs/dbraw/zinc/55/98/61/168559861.db2.gz XLNMPLOYGWNJBW-JTQLQIEISA-N 0 0 241.335 1.097 10 0 BDAERN Cc1cccc(Cn2cccc(N)c2=O)c1 ZINC000050445535 179109575 /nfs/dbraw/zinc/10/95/75/179109575.db2.gz JJUBWVFLKGZDNM-UHFFFAOYSA-N 0 0 214.268 1.787 10 0 BDAERN NS(=O)(=O)Cc1cccc(Cl)c1F ZINC000163310588 346554823 /nfs/dbraw/zinc/55/48/23/346554823.db2.gz LOWZAWYOHMMCJL-UHFFFAOYSA-N 0 0 223.656 1.268 10 0 BDAERN Cc1cccc(N)c1S(=O)(=O)N(C)C(C)C ZINC000035346795 179120431 /nfs/dbraw/zinc/12/04/31/179120431.db2.gz JPSAVQRNMKFDKC-UHFFFAOYSA-N 0 0 242.344 1.606 10 0 BDAERN CCc1cnc([C@H]2CCS(=O)(=O)C2)s1 ZINC000164760818 346623496 /nfs/dbraw/zinc/62/34/96/346623496.db2.gz YDSCEHWHYYXCLO-ZETCQYMHSA-N 0 0 231.342 1.608 10 0 BDAERN C[C@@H](NC(=O)CCOC1CCOCC1)C1CC1 ZINC000177076076 346576936 /nfs/dbraw/zinc/57/69/36/346576936.db2.gz ZBACVYHWRCPJHP-SNVBAGLBSA-N 0 0 241.331 1.487 10 0 BDAERN CO[C@H](C)c1nnc2cncc(Cl)n21 ZINC000163854007 346580011 /nfs/dbraw/zinc/58/00/11/346580011.db2.gz XIERAFIKSCJUTD-RXMQYKEDSA-N 0 0 212.640 1.485 10 0 BDAERN CO[C@H](C)c1nc(Br)no1 ZINC000163926155 346582749 /nfs/dbraw/zinc/58/27/49/346582749.db2.gz IPJNLPMPWVXONM-GSVOUGTGSA-N 0 0 207.027 1.540 10 0 BDAERN COC(=O)[C@H]1CCN1c1ccccc1F ZINC000164123774 346591567 /nfs/dbraw/zinc/59/15/67/346591567.db2.gz YBCPIJGVWPLDMQ-SNVBAGLBSA-N 0 0 209.220 1.577 10 0 BDAERN COC(=O)[C@H]1CCN1c1ccc(C)cc1 ZINC000164131134 346592190 /nfs/dbraw/zinc/59/21/90/346592190.db2.gz PHXJBNQMVFICHY-LLVKDONJSA-N 0 0 205.257 1.747 10 0 BDAERN Cc1cnc([C@@H]2CCS(=O)(=O)C2)s1 ZINC000164737978 346621564 /nfs/dbraw/zinc/62/15/64/346621564.db2.gz WCMVUTQLMQETSS-SSDOTTSWSA-N 0 0 217.315 1.354 10 0 BDAERN CC[C@@H](O)c1cccc(S(C)(=O)=O)c1 ZINC000164361009 346602194 /nfs/dbraw/zinc/60/21/94/346602194.db2.gz JWZMQNHAFWWPHB-SNVBAGLBSA-N 0 0 214.286 1.534 10 0 BDAERN Cc1nc(-c2ccnn2C)nc(Cl)c1F ZINC000164734987 346621864 /nfs/dbraw/zinc/62/18/64/346621864.db2.gz FXFRJCNENGIZRO-UHFFFAOYSA-N 0 0 226.642 1.978 10 0 BDAERN CC(C)c1csc(CS(N)(=O)=O)n1 ZINC000164708727 346618793 /nfs/dbraw/zinc/61/87/93/346618793.db2.gz GVPDPIDJKWXLFS-UHFFFAOYSA-N 0 0 220.319 1.055 10 0 BDAERN CN1CCO[C@H](CNc2nc(Cl)cs2)C1 ZINC000165064823 346637520 /nfs/dbraw/zinc/63/75/20/346637520.db2.gz NFFSZOPFVIWYNP-SSDOTTSWSA-N 0 0 247.751 1.539 10 0 BDAERN C[C@H]1C[C@@H]1Nc1cn[nH]c(=O)c1Br ZINC000165109343 346642013 /nfs/dbraw/zinc/64/20/13/346642013.db2.gz JMSRIVBNWMFLPU-WHFBIAKZSA-N 0 0 244.092 1.353 10 0 BDAERN CCCC[C@H](C)C(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345310530 365849871 /nfs/dbraw/zinc/84/98/71/365849871.db2.gz LHIVHFBTDVVRNI-QJPTWQEYSA-N 0 0 243.347 1.421 10 0 BDAERN Cc1cccc(N[C@H](C(N)=O)[C@@H]2CCOC2)c1 ZINC000037943405 179156310 /nfs/dbraw/zinc/15/63/10/179156310.db2.gz FWQJWOVHFSGFFX-PWSUYJOCSA-N 0 0 234.299 1.297 10 0 BDAERN Nc1ncc(-c2ccnc(Cl)n2)cn1 ZINC000216382954 346748732 /nfs/dbraw/zinc/74/87/32/346748732.db2.gz XOURGOBGQONWNU-UHFFFAOYSA-N 0 0 207.624 1.169 10 0 BDAERN Cc1cccc(OCCc2nnc(N)o2)c1 ZINC000019275848 179169073 /nfs/dbraw/zinc/16/90/73/179169073.db2.gz DCMPYXCRPVKABP-UHFFFAOYSA-N 0 0 219.244 1.582 10 0 BDAERN COC(=O)C[C@@H](O)c1ccc(OC)cc1 ZINC000038867152 347168799 /nfs/dbraw/zinc/16/87/99/347168799.db2.gz SLSMILXGFSQOHY-SNVBAGLBSA-N 0 0 210.229 1.292 10 0 BDAERN CC[C@@H](Nc1cncc(C(N)=O)n1)C(C)C ZINC000309714724 347147407 /nfs/dbraw/zinc/14/74/07/347147407.db2.gz SHBUYRARVYQZHL-MRVPVSSYSA-N 0 0 222.292 1.422 10 0 BDAERN Cc1cccc(OCc2ncccn2)c1N ZINC000054458160 179173055 /nfs/dbraw/zinc/17/30/55/179173055.db2.gz XSZDQIHRBYDIPM-UHFFFAOYSA-N 0 0 215.256 1.946 10 0 BDAERN Cc1cccc(O[C@@H](CC[NH3+])C(=O)[O-])c1 ZINC000077302740 179175264 /nfs/dbraw/zinc/17/52/64/179175264.db2.gz FYFPNDVDIOJLLQ-JTQLQIEISA-N 0 0 209.245 1.176 10 0 BDAERN Cc1cccc(Oc2ncccc2C(N)=O)c1N ZINC000035056590 179176205 /nfs/dbraw/zinc/17/62/05/179176205.db2.gz CGHAZOHOVYEBRN-UHFFFAOYSA-N 0 0 243.266 1.863 10 0 BDAERN C[C@H](CCCO)CNC(=O)C1CC(C)C1 ZINC000571179249 323137375 /nfs/dbraw/zinc/13/73/75/323137375.db2.gz JVIVHQSSQWVNHP-KPPDAEKUSA-N 0 0 213.321 1.557 10 0 BDAERN CO/C=C/c1cc2c(cc1C(=O)OC)OCO2 ZINC000039170785 347182748 /nfs/dbraw/zinc/18/27/48/347182748.db2.gz LRDRJLLDVOTWSQ-ONEGZZNKSA-N 0 0 236.223 1.819 10 0 BDAERN O=C([O-])[C@@]1(Cc2ccco2)CCC[NH2+]C1 ZINC000062851547 347184399 /nfs/dbraw/zinc/18/43/99/347184399.db2.gz JIVFBGZONFSLLV-LLVKDONJSA-N 0 0 209.245 1.277 10 0 BDAERN O=C(O[C@@H]1COCCC1=O)c1ccccc1 ZINC000034597642 347185983 /nfs/dbraw/zinc/18/59/83/347185983.db2.gz CRLBPICQXUWPNT-LLVKDONJSA-N 0 0 220.224 1.201 10 0 BDAERN COC[C@H](C)CNC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000250149711 362790380 /nfs/dbraw/zinc/79/03/80/362790380.db2.gz VWSAQDQAWMQVLL-GMTAPVOTSA-N 0 0 244.335 1.136 10 0 BDAERN Cc1cccc([C@@]2(O)C=CCC[C@H]2O)c1 ZINC000021995606 179191631 /nfs/dbraw/zinc/19/16/31/179191631.db2.gz FMQQFBTZLCUBCZ-OLZOCXBDSA-N 0 0 204.269 1.894 10 0 BDAERN COC(=O)c1ncc(OC(F)(F)F)cc1O ZINC000390232763 347289557 /nfs/dbraw/zinc/28/95/57/347289557.db2.gz DUFJZMOAZYQWAV-UHFFFAOYSA-N 0 0 237.133 1.472 10 0 BDAERN NC(=O)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000034610981 347255950 /nfs/dbraw/zinc/25/59/50/347255950.db2.gz UGLPZZZYSRHEJD-UHFFFAOYSA-N 0 0 233.054 1.802 10 0 BDAERN Cc1cccc([C@H]([NH2+]C[C@H]2CCCO2)C(=O)[O-])c1 ZINC000037956671 179201921 /nfs/dbraw/zinc/20/19/21/179201921.db2.gz BYKVPUWWEHIXJE-OLZOCXBDSA-N 0 0 249.310 1.889 10 0 BDAERN C[C@@H]1CN(C(=O)[C@@H]2CCCO[C@@H]2C)[C@@H](C)CO1 ZINC000188242614 347275856 /nfs/dbraw/zinc/27/58/56/347275856.db2.gz IFYSTTLIULGSMV-IRCOFANPSA-N 0 0 241.331 1.437 10 0 BDAERN CC(C)[C@@H](C)NC(=O)N(C)CC1(O)CCCC1 ZINC000120086646 347323010 /nfs/dbraw/zinc/32/30/10/347323010.db2.gz KFGRXZNADLECAI-LLVKDONJSA-N 0 0 242.363 1.977 10 0 BDAERN C[C@H](CC1CC1)NC(=O)N1CC[C@H](CO)C1 ZINC000120444572 136732353 /nfs/dbraw/zinc/73/23/53/136732353.db2.gz JXZXSSGXDHJDMZ-KOLCDFICSA-N 0 0 226.320 1.199 10 0 BDAERN CO[C@@H]([C@H](C)NC(=O)OC(C)C)C1CC1 ZINC000388352818 347349679 /nfs/dbraw/zinc/34/96/79/347349679.db2.gz PBVDQTLECAPKGY-WPRPVWTQSA-N 0 0 215.293 1.935 10 0 BDAERN C[C@H](NC(=O)[C@@H]1CCC[C@H](C)C1)C(=O)N(C)C ZINC000191813293 347361824 /nfs/dbraw/zinc/36/18/24/347361824.db2.gz QITPGZZPRKRQMF-GARJFASQSA-N 0 0 240.347 1.406 10 0 BDAERN COC(=O)[C@H]1C[C@H](C)N(Cc2ccccc2)C1=O ZINC000118484028 347363839 /nfs/dbraw/zinc/36/38/39/347363839.db2.gz HQCYCWOJYFKSAV-JQWIXIFHSA-N 0 0 247.294 1.597 10 0 BDAERN O=C([O-])[C@H](F)[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000250835968 362822928 /nfs/dbraw/zinc/82/29/28/362822928.db2.gz KUQJUYNCWXXKES-IWSPIJDZSA-N 0 0 201.241 1.284 10 0 BDAERN COC(=O)c1nc(-c2ccccc2)c[nH]c1=O ZINC000146347948 347390916 /nfs/dbraw/zinc/39/09/16/347390916.db2.gz MWVRQKYVEDJGCQ-UHFFFAOYSA-N 0 0 230.223 1.636 10 0 BDAERN CCCCOC[C@@H](O)Cn1ccnc1CC ZINC000193253966 347393856 /nfs/dbraw/zinc/39/38/56/347393856.db2.gz XTQGDSQAAQBGEF-NSHDSACASA-N 0 0 226.320 1.623 10 0 BDAERN Cc1cccc2sc([C@H](N)CO)nc21 ZINC000082953803 179234223 /nfs/dbraw/zinc/23/42/23/179234223.db2.gz QDOCHZDVXOVTEO-SSDOTTSWSA-N 0 0 208.286 1.597 10 0 BDAERN CC(C)(C)[Si](C)(C)N1CCS1(=O)=O ZINC000196320076 347497512 /nfs/dbraw/zinc/49/75/12/347497512.db2.gz MNARVFLYTSCMBR-UHFFFAOYSA-N 0 0 221.398 1.637 10 0 BDAERN Cc1ccccc1C(=O)N(C)CC1CC(O)C1 ZINC000091489956 179245304 /nfs/dbraw/zinc/24/53/04/179245304.db2.gz LISYCCBPHUNUDO-UHFFFAOYSA-N 0 0 233.311 1.838 10 0 BDAERN Cc1ccccc1C(=O)Cn1cccnc1=O ZINC000050127443 179246157 /nfs/dbraw/zinc/24/61/57/179246157.db2.gz HLJYGORUHGTSBZ-UHFFFAOYSA-N 0 0 228.251 1.435 10 0 BDAERN Cc1nc2cc(CC3CC3)cc(O)n2n1 ZINC000725243213 537991065 /nfs/dbraw/zinc/99/10/65/537991065.db2.gz QELRGIGAYBMUNY-UHFFFAOYSA-N 0 0 203.245 1.696 10 0 BDAERN CC(C)N1CCOC[C@@H]1c1cccnc1 ZINC000149904237 347553377 /nfs/dbraw/zinc/55/33/77/347553377.db2.gz BQWOOEVBEWVMBX-GFCCVEGCSA-N 0 0 206.289 1.863 10 0 BDAERN [NH3+][C@@H](c1ccsc1)[C@H]1CCS(=O)(=O)C1 ZINC000149992126 347583967 /nfs/dbraw/zinc/58/39/67/347583967.db2.gz UFMWBFGWVGQEFY-IUCAKERBSA-N 0 0 231.342 1.183 10 0 BDAERN CO[C@H]1CCC[C@H]1Nc1cc(F)ncn1 ZINC000150061855 347596159 /nfs/dbraw/zinc/59/61/59/347596159.db2.gz OAOYPWSOXJOKJQ-SFYZADRCSA-N 0 0 211.240 1.595 10 0 BDAERN Cc1ccccc1CCc1cc(N)n(CCO)n1 ZINC000051985407 179266992 /nfs/dbraw/zinc/26/69/92/179266992.db2.gz 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191015711 /nfs/dbraw/zinc/01/57/11/191015711.db2.gz OWGQDCFATJZIEL-UHFFFAOYSA-N 0 0 248.229 1.379 10 0 BDAERN CCOC(=O)c1cnn(C)c1CN(CC)CC ZINC000132181836 191026096 /nfs/dbraw/zinc/02/60/96/191026096.db2.gz FIFHRFLMDKSOBG-UHFFFAOYSA-N 0 0 239.319 1.439 10 0 BDAERN COC(=O)c1ccc2c(c1)C(=O)C=CC2=O ZINC000039283333 350114864 /nfs/dbraw/zinc/11/48/64/350114864.db2.gz NQMMTBGCGPUYLD-UHFFFAOYSA-N 0 0 216.192 1.408 10 0 BDAERN Cc1ccc(F)c2c1C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000725255498 538051959 /nfs/dbraw/zinc/05/19/59/538051959.db2.gz COEBOBXZNCRGGM-JTQLQIEISA-N 0 0 209.220 1.233 10 0 BDAERN Cc1nc2c(c(=O)[nH]1)-c1ccc(F)cc1CC2 ZINC000013832492 180067555 /nfs/dbraw/zinc/06/75/55/180067555.db2.gz FXTOWXZYNDMWDC-UHFFFAOYSA-N 0 0 230.242 1.983 10 0 BDAERN Cc1nc([C@@H](C)c2ccccc2)c(N)n1N ZINC000052838333 180039917 /nfs/dbraw/zinc/03/99/17/180039917.db2.gz KVABGSREJWXCFT-QMMMGPOBSA-N 0 0 216.288 1.639 10 0 BDAERN CCO[C@]1(C(=O)OC(C)C)CCOC1 ZINC000402289155 350116654 /nfs/dbraw/zinc/11/66/54/350116654.db2.gz MQTYORQZUNCIBI-SNVBAGLBSA-N 0 0 202.250 1.134 10 0 BDAERN Cc1nc2c(Cl)cc(F)cn2c1CO ZINC000082694196 180063334 /nfs/dbraw/zinc/06/33/34/180063334.db2.gz ZDOOWCGXDQAERB-UHFFFAOYSA-N 0 0 214.627 1.928 10 0 BDAERN Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](O)CC2 ZINC000043464287 180067458 /nfs/dbraw/zinc/06/74/58/180067458.db2.gz FGJGENNHSVMARU-LURJTMIESA-N 0 0 232.205 1.653 10 0 BDAERN Cc1nc2cc(Br)ccn2c1CO ZINC000082694949 180075834 /nfs/dbraw/zinc/07/58/34/180075834.db2.gz XOTANXWKEBWUQI-UHFFFAOYSA-N 0 0 241.088 1.898 10 0 BDAERN Cc1nc2cc(C[C@H]([NH3+])C(=O)[O-])ccc2o1 ZINC000082365833 180079291 /nfs/dbraw/zinc/07/92/91/180079291.db2.gz PCPRBSRVFHECME-QMMMGPOBSA-N 0 0 220.228 1.091 10 0 BDAERN Cc1ccc(-c2cc(=O)[nH]c(=O)n2C)o1 ZINC000409438699 350137445 /nfs/dbraw/zinc/13/74/45/350137445.db2.gz NTPHIANXOWOMIT-UHFFFAOYSA-N 0 0 206.201 1.054 10 0 BDAERN O=C([O-])[C@@H]1Cc2c(Cl)ccc(F)c2C[NH2+]1 ZINC000725256225 538056540 /nfs/dbraw/zinc/05/65/40/538056540.db2.gz 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1.079 10 0 BDAERN COC(=O)C/C=C/CNC(=O)OC(C)(C)C ZINC000034081236 350171383 /nfs/dbraw/zinc/17/13/83/350171383.db2.gz PZFPKNVBIYRBDC-AATRIKPKSA-N 0 0 229.276 1.630 10 0 BDAERN Cc1ncc(C(=O)N[C@@H]2CCO[C@@H]2C)c(C)n1 ZINC000272193556 180133766 /nfs/dbraw/zinc/13/37/66/180133766.db2.gz SGHVTVITIMCVEJ-LDYMZIIASA-N 0 0 235.287 1.001 10 0 BDAERN CC(=O)N1CCC(CNC(F)(F)F)CC1 ZINC000095082793 191053979 /nfs/dbraw/zinc/05/39/79/191053979.db2.gz HXRILSPBKLEMHE-UHFFFAOYSA-N 0 0 224.226 1.354 10 0 BDAERN COc1ccc(C[C@H]2COCC[C@@H]2O)cc1 ZINC000095076266 191054558 /nfs/dbraw/zinc/05/45/58/191054558.db2.gz WYMFADPOLJUKSD-AAEUAGOBSA-N 0 0 222.284 1.635 10 0 BDAERN CC(C)=CCCn1nnc(N)c1-c1ccnn1C ZINC000725257300 538065307 /nfs/dbraw/zinc/06/53/07/538065307.db2.gz JZKYPTZLNCRZEY-UHFFFAOYSA-N 0 0 246.318 1.617 10 0 BDAERN Cc1nc2ncnn2c(Oc2cnn(C)c2)c1C ZINC000302286505 180115605 /nfs/dbraw/zinc/11/56/05/180115605.db2.gz KFMCBMVOWZGZIX-UHFFFAOYSA-N 0 0 244.258 1.267 10 0 BDAERN Cc1nc[nH]c1CNc1cc(C(N)=O)ccc1F ZINC000054795306 180122227 /nfs/dbraw/zinc/12/22/27/180122227.db2.gz QKXQTSGKGLUJAO-UHFFFAOYSA-N 0 0 248.261 1.568 10 0 BDAERN Cc1nc[nH]c1CNc1cccc(CO)c1 ZINC000054795447 180122500 /nfs/dbraw/zinc/12/25/00/180122500.db2.gz UEGIKNXXXBCDMZ-UHFFFAOYSA-N 0 0 217.272 1.823 10 0 BDAERN CCc1cnc(C(=O)OC)c(C(=O)OC)c1 ZINC000034253228 350168952 /nfs/dbraw/zinc/16/89/52/350168952.db2.gz CZGBLCUFEBWLRT-UHFFFAOYSA-N 0 0 223.228 1.217 10 0 BDAERN Cc1ncc(C(=O)N2[C@@H](C)COC[C@@H]2C)s1 ZINC000076358714 180128217 /nfs/dbraw/zinc/12/82/17/180128217.db2.gz HRNJAMDWMCLHDU-YUMQZZPRSA-N 0 0 240.328 1.701 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@@H](C)C1CC1 ZINC000038095140 180163561 /nfs/dbraw/zinc/16/35/61/180163561.db2.gz VTNCHZYRWKLJGP-ZETCQYMHSA-N 0 0 219.288 1.501 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCCC[C@H]1C ZINC000038094786 180163579 /nfs/dbraw/zinc/16/35/79/180163579.db2.gz YOLKLPBVFGBNAH-SECBINFHSA-N 0 0 233.315 1.987 10 0 BDAERN Cc1ncc(N)cc1C(=O)Nc1ccncc1 ZINC000038094815 180164159 /nfs/dbraw/zinc/16/41/59/180164159.db2.gz KRGGPALWPBSFOX-UHFFFAOYSA-N 0 0 228.255 1.620 10 0 BDAERN Cc1ncc(NC(=O)[C@@H]2CC[C@H](C)O2)s1 ZINC000334254568 180168957 /nfs/dbraw/zinc/16/89/57/180168957.db2.gz XZXXRRHLAPHFJD-XPUUQOCRSA-N 0 0 226.301 1.958 10 0 BDAERN CCCC(O)=C1COC2(CCCC2)C1=O ZINC000725257770 538068280 /nfs/dbraw/zinc/06/82/80/538068280.db2.gz XQJRMQAVLINXNX-VIFPVBQESA-N 0 0 210.273 1.884 10 0 BDAERN COc1cc([C@H]2NCCc3nc[nH]c32)sn1 ZINC000400487437 538068486 /nfs/dbraw/zinc/06/84/86/538068486.db2.gz ZWGFRKWRNVYLBR-SNVBAGLBSA-N 0 0 236.300 1.110 10 0 BDAERN Cc1nccc(CNCc2nccs2)n1 ZINC000054790831 180191186 /nfs/dbraw/zinc/19/11/86/180191186.db2.gz UTBDXTVDQWNVJX-UHFFFAOYSA-N 0 0 220.301 1.531 10 0 BDAERN CC(C)Sc1nnc(C(C)C)n1N ZINC000059913245 350220771 /nfs/dbraw/zinc/22/07/71/350220771.db2.gz HQZNYYZXRKFUAS-UHFFFAOYSA-N 0 0 200.311 1.616 10 0 BDAERN Cc1cc(NC(C)(C)C)n2ncnc2n1 ZINC000006189327 350207076 /nfs/dbraw/zinc/20/70/76/350207076.db2.gz INUDVZWQGNECOH-UHFFFAOYSA-N 0 0 205.265 1.643 10 0 BDAERN Cc1nccc(NCc2cccc(N)c2)n1 ZINC000054937043 180200065 /nfs/dbraw/zinc/20/00/65/180200065.db2.gz RBMPPNPQORWOEO-UHFFFAOYSA-N 0 0 214.272 1.979 10 0 BDAERN CC[N@@H+](Cc1oncc1C(=O)[O-])CC1CC1 ZINC000309226418 350212581 /nfs/dbraw/zinc/21/25/81/350212581.db2.gz DLOHHYHLHRQTIJ-UHFFFAOYSA-N 0 0 224.260 1.605 10 0 BDAERN Cc1nccc(CN2[C@@H]3CCC[C@H]2CC(=O)C3)n1 ZINC000054601104 180186274 /nfs/dbraw/zinc/18/62/74/180186274.db2.gz VWOYADZBMNGJDV-BETUJISGSA-N 0 0 245.326 1.871 10 0 BDAERN Cc1nccc(CNC(=O)c2cccc(N)c2)n1 ZINC000038038106 180188366 /nfs/dbraw/zinc/18/83/66/180188366.db2.gz RDWMBGMVFSGBEA-UHFFFAOYSA-N 0 0 242.282 1.297 10 0 BDAERN Cc1ncccc1N[C@H](C)C[C@H]1COCC[NH2+]1 ZINC000134072390 180227480 /nfs/dbraw/zinc/22/74/80/180227480.db2.gz NPCYWGWTFXMNLW-PWSUYJOCSA-N 0 0 235.331 1.569 10 0 BDAERN Cc1cccc([C@@H]2C[S@@](=O)CCN2)c1 ZINC000070627495 350230856 /nfs/dbraw/zinc/23/08/56/350230856.db2.gz GTBKHYGYEYBMHC-SMDDNHRTSA-N 0 0 209.314 1.388 10 0 BDAERN CC(=O)c1cn(-c2ccccc2C)nn1 ZINC000072155516 350232138 /nfs/dbraw/zinc/23/21/38/350232138.db2.gz FURXSZWWSWOUIX-UHFFFAOYSA-N 0 0 201.229 1.778 10 0 BDAERN Cc1nccn1-c1ccc(C(N)=O)cc1F ZINC000104300527 180229171 /nfs/dbraw/zinc/22/91/71/180229171.db2.gz YRNBQNLECSTOMN-UHFFFAOYSA-N 0 0 219.219 1.419 10 0 BDAERN C[C@@H](C(=O)C1CCC1)C(=O)[C@@H]1CCOC1 ZINC000725258429 538075198 /nfs/dbraw/zinc/07/51/98/538075198.db2.gz YHUXBQAUZZLJMY-WCBMZHEXSA-N 0 0 210.273 1.597 10 0 BDAERN C[C@@H]1Oc2ccc(C[NH3+])cc2C[C@@H]1C(=O)[O-] ZINC000725260696 538084411 /nfs/dbraw/zinc/08/44/11/538084411.db2.gz UWXINRIPPHWMBR-XVKPBYJWSA-N 0 0 221.256 1.170 10 0 BDAERN CCn1cc2c(n1)CN[C@@H]2C(=O)OC(C)(C)C ZINC000725260681 538084638 /nfs/dbraw/zinc/08/46/38/538084638.db2.gz YBNZFMUTIKVXKD-JTQLQIEISA-N 0 0 237.303 1.389 10 0 BDAERN Cc1c(OC(F)F)cccc1S(N)(=O)=O ZINC000725260973 538084952 /nfs/dbraw/zinc/08/49/52/538084952.db2.gz BWTGBTPVWZYFBB-UHFFFAOYSA-N 0 0 237.227 1.244 10 0 BDAERN COC(=O)[C@H](Cc1cccnc1)C(C)=O ZINC000144400637 350266264 /nfs/dbraw/zinc/26/62/64/350266264.db2.gz BXIZABBXFTVLDS-SNVBAGLBSA-N 0 0 207.229 1.002 10 0 BDAERN Cc1nccn1C[C@@H]1CCCN1Cc1cocn1 ZINC000191948325 180266055 /nfs/dbraw/zinc/26/60/55/180266055.db2.gz LNINELLPRLQCFQ-ZDUSSCGKSA-N 0 0 246.314 1.844 10 0 BDAERN [NH3+]C[C@](O)(CC(=O)[O-])CC1CCCCC1 ZINC000725260476 538082460 /nfs/dbraw/zinc/08/24/60/538082460.db2.gz UGXRBMRUYAIIKY-LLVKDONJSA-N 0 0 215.293 1.121 10 0 BDAERN Cc1nccn1Cc1ccc(C(N)=S)cc1 ZINC000019475423 180269592 /nfs/dbraw/zinc/26/95/92/180269592.db2.gz FWHIRWLXQONMKV-UHFFFAOYSA-N 0 0 231.324 1.874 10 0 BDAERN O[C@@H]1CCC[C@@H]1n1cc(Br)cn1 ZINC000038054717 350301154 /nfs/dbraw/zinc/30/11/54/350301154.db2.gz ANYZYUZHYHEDJW-JGVFFNPUSA-N 0 0 231.093 1.732 10 0 BDAERN CSCC(=O)Nc1ccc(N)cc1C ZINC000038063561 350301247 /nfs/dbraw/zinc/30/12/47/350301247.db2.gz OGRJZWUSTBZGMK-UHFFFAOYSA-N 0 0 210.302 1.879 10 0 BDAERN Cc1nccnc1N[C@H]1CC[C@H](O)CC1 ZINC000100251191 180280268 /nfs/dbraw/zinc/28/02/68/180280268.db2.gz MUHWLTHGIIRTAB-AOOOYVTPSA-N 0 0 207.277 1.500 10 0 BDAERN CC(=O)NC(=O)c1cccc(Br)c1 ZINC000037844122 350287200 /nfs/dbraw/zinc/28/72/00/350287200.db2.gz DZFRAUIGSZOZOV-UHFFFAOYSA-N 0 0 242.072 1.725 10 0 BDAERN Cc1ncn(-c2cc3c(cc2N)OCCO3)c1C ZINC000051925487 180285683 /nfs/dbraw/zinc/28/56/83/180285683.db2.gz DABPDELSVYCHNG-UHFFFAOYSA-N 0 0 245.282 1.843 10 0 BDAERN CCCCOC(=O)[C@H](C(=O)[O-])[C@@H]1CCC[NH2+]C1 ZINC000222210040 350362166 /nfs/dbraw/zinc/36/21/66/350362166.db2.gz GAXNNERYNZQXNN-ZJUUUORDSA-N 0 0 243.303 1.030 10 0 BDAERN CCOC(=O)C(=O)/C=C/c1ccccc1 ZINC000005324858 350330912 /nfs/dbraw/zinc/33/09/12/350330912.db2.gz JROXCHHVHPOBHU-CMDGGOBGSA-N 0 0 204.225 1.832 10 0 BDAERN CCOC(=O)CC1(c2ccccc2)OCCO1 ZINC000005325416 350332540 /nfs/dbraw/zinc/33/25/40/350332540.db2.gz LOGPTOQDXPHXOD-UHFFFAOYSA-N 0 0 236.267 1.839 10 0 BDAERN Cc1ncsc1CCOCC(N)=S ZINC000019438406 180310451 /nfs/dbraw/zinc/31/04/51/180310451.db2.gz KDSJVUAVQDCUCJ-UHFFFAOYSA-N 0 0 216.331 1.297 10 0 BDAERN Cc1nn(C)c(C)c1CNc1cn[nH]c1 ZINC000035763685 180342371 /nfs/dbraw/zinc/34/23/71/180342371.db2.gz IOCNBMFWPJDNCF-UHFFFAOYSA-N 0 0 205.265 1.372 10 0 BDAERN Cc1nn(C)c(N2Cc3ccccc3C2)c1N ZINC000050911028 180357245 /nfs/dbraw/zinc/35/72/45/180357245.db2.gz RAQNZSAVTNUMJC-UHFFFAOYSA-N 0 0 228.299 1.831 10 0 BDAERN Cc1nn(C)c(NCc2cccs2)c1N ZINC000036749266 180357742 /nfs/dbraw/zinc/35/77/42/180357742.db2.gz PAZHFYXXJKUUNG-UHFFFAOYSA-N 0 0 222.317 1.984 10 0 BDAERN Cc1nn(C)c(NC2CCC(O)CC2)c1N ZINC000036749028 180358851 /nfs/dbraw/zinc/35/88/51/180358851.db2.gz CLIYXTSTQYFBQD-UHFFFAOYSA-N 0 0 224.308 1.026 10 0 BDAERN Cc1nn(C)c(Nc2cccnc2)c1C(N)=S ZINC000104325431 180359798 /nfs/dbraw/zinc/35/97/98/180359798.db2.gz DDLNBJOAHBFXDZ-UHFFFAOYSA-N 0 0 247.327 1.501 10 0 BDAERN CCCN(CCC)C(=S)C(N)=S ZINC000033488611 350454072 /nfs/dbraw/zinc/45/40/72/350454072.db2.gz RXHJXYIOWYGACR-UHFFFAOYSA-N 0 0 204.364 1.722 10 0 BDAERN CC(C)C[C@@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000618176735 350465464 /nfs/dbraw/zinc/46/54/64/350465464.db2.gz FADRPUJFZWXULU-GRYCIOLGSA-N 0 0 227.348 1.946 10 0 BDAERN O=C(CCC(F)(F)F)N1CC[C@@H](CCO)C1 ZINC000162953016 350477919 /nfs/dbraw/zinc/47/79/19/350477919.db2.gz OAGOKTJYUQHKQF-QMMMGPOBSA-N 0 0 239.237 1.560 10 0 BDAERN Nc1cn2c(n1)[C@H](C(F)(F)F)CCC2 ZINC000409436599 350479740 /nfs/dbraw/zinc/47/97/40/350479740.db2.gz LZSVSJUNHIMCMS-RXMQYKEDSA-N 0 0 205.183 1.905 10 0 BDAERN O=c1[nH]c(=S)cc(-c2cccnc2)n1C1CC1 ZINC000409437157 350480256 /nfs/dbraw/zinc/48/02/56/350480256.db2.gz CSZDYKLUSOAKSV-UHFFFAOYSA-N 0 0 245.307 1.929 10 0 BDAERN Cc1nn([C@H]2CCCCC[C@@H]2O)c(N)c1C ZINC000054600692 180393020 /nfs/dbraw/zinc/39/30/20/180393020.db2.gz ZQXQWKYRIFTTOV-QWRGUYRKSA-N 0 0 223.320 1.948 10 0 BDAERN COC(=O)c1ccc(C(=O)OC)c(OC)c1 ZINC000060040440 350497289 /nfs/dbraw/zinc/49/72/89/350497289.db2.gz HGUSYMHSNFETTN-UHFFFAOYSA-N 0 0 224.212 1.268 10 0 BDAERN Cc1nnc(C(=O)N[C@@H](C)[C@H]2CCCO2)s1 ZINC000183330359 180399434 /nfs/dbraw/zinc/39/94/34/180399434.db2.gz IODBSQQTWDVOAS-POYBYMJQSA-N 0 0 241.316 1.144 10 0 BDAERN COC(=O)[C@@H](C)NCC1CCC(C)CC1 ZINC000063145188 350573956 /nfs/dbraw/zinc/57/39/56/350573956.db2.gz PAWFOUXXZLVZSK-HSOILSAZSA-N 0 0 213.321 1.964 10 0 BDAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cnccn1 ZINC000725266544 538095459 /nfs/dbraw/zinc/09/54/59/538095459.db2.gz MCMSGICCULPGPU-UHFFFAOYSA-N 0 0 247.258 1.217 10 0 BDAERN COc1cccc(C(=O)CSCCO)c1 ZINC000037352772 362966565 /nfs/dbraw/zinc/96/65/65/362966565.db2.gz RVAYFLYQBBFTKR-UHFFFAOYSA-N 0 0 226.297 1.603 10 0 BDAERN COC[C@H](C)c1n[nH]nc1C(=O)OC(C)(C)C ZINC000725266327 538095784 /nfs/dbraw/zinc/09/57/84/538095784.db2.gz HLTMUXINTSRBRD-ZETCQYMHSA-N 0 0 241.291 1.510 10 0 BDAERN CNc1ccc([C@@H]2CCN(C(N)=O)CCO2)cc1 ZINC000616593542 350581495 /nfs/dbraw/zinc/58/14/95/350581495.db2.gz KVOVLCQBNIXJEH-LBPRGKRZSA-N 0 0 249.314 1.570 10 0 BDAERN CC(C)N1c2ccccc2CC[C@H]1C(N)=O ZINC000616594972 350597750 /nfs/dbraw/zinc/59/77/50/350597750.db2.gz TZPAHSUZQVWZRE-LBPRGKRZSA-N 0 0 218.300 1.702 10 0 BDAERN Cc1nc(-c2n[nH]nc2C(=O)OC(C)(C)C)c[nH]1 ZINC000725266349 538097013 /nfs/dbraw/zinc/09/70/13/538097013.db2.gz MAZASCDCBHGIDY-UHFFFAOYSA-N 0 0 249.274 1.459 10 0 BDAERN CSc1ccc(NCCn2cccn2)nn1 ZINC000301303906 490675867 /nfs/dbraw/zinc/67/58/67/490675867.db2.gz ZBSPECQPIJJDHL-UHFFFAOYSA-N 0 0 235.316 1.507 10 0 BDAERN CCOC(=O)c1cc2[nH]cc(O)cc-2n1 ZINC000096320724 350672543 /nfs/dbraw/zinc/67/25/43/350672543.db2.gz UXFWTAQDBCJNLB-UHFFFAOYSA-N 0 0 206.201 1.445 10 0 BDAERN CC(=O)c1cnn([C@H]2CCC[C@@H]2O)c1C ZINC000054599592 350751945 /nfs/dbraw/zinc/75/19/45/350751945.db2.gz DGQUKQNNIXDYEL-QWRGUYRKSA-N 0 0 208.261 1.480 10 0 BDAERN CCOC(=O)N1CCOCC[C@@H]1C(C)C ZINC000616599121 350719309 /nfs/dbraw/zinc/71/93/09/350719309.db2.gz OQEZCSPWGCHDQT-SNVBAGLBSA-N 0 0 215.293 1.890 10 0 BDAERN CC[C@H](C)CC(=O)N1CCC[C@H](O)[C@H]1C ZINC000385082349 350762931 /nfs/dbraw/zinc/76/29/31/350762931.db2.gz WYBGIRRMIFLAKN-AXFHLTTASA-N 0 0 213.321 1.794 10 0 BDAERN C[C@H]1OCC[C@H]1CNc1ncc(N)s1 ZINC000235680892 350722180 /nfs/dbraw/zinc/72/21/80/350722180.db2.gz PBCWGKNRVFEIBJ-RQJHMYQMSA-N 0 0 213.306 1.562 10 0 BDAERN Cc1noc([C@@H](C)[C@H](O)C(F)(F)F)n1 ZINC000082579635 180496375 /nfs/dbraw/zinc/49/63/75/180496375.db2.gz RINQQQGBVWQKEJ-UCORVYFPSA-N 0 0 210.155 1.405 10 0 BDAERN NC(=O)N1CCCC[C@H](c2ccncc2)C1 ZINC000616600747 350783423 /nfs/dbraw/zinc/78/34/23/350783423.db2.gz CREHDDZTXIUKAK-NSHDSACASA-N 0 0 219.288 1.730 10 0 BDAERN NC(=O)N1CCCC[C@H](c2ccncn2)C1 ZINC000616602717 350788076 /nfs/dbraw/zinc/78/80/76/350788076.db2.gz QDHPDLAZDUFWGO-VIFPVBQESA-N 0 0 220.276 1.125 10 0 BDAERN COC(=O)N1CCCC[C@H](c2ccnnc2)C1 ZINC000616603447 350789833 /nfs/dbraw/zinc/78/98/33/350789833.db2.gz UQVZSKWJGYWTJT-NSHDSACASA-N 0 0 235.287 1.813 10 0 BDAERN C[C@H](c1nnc(Cl)s1)S(C)(=O)=O ZINC000167931176 350791060 /nfs/dbraw/zinc/79/10/60/350791060.db2.gz YKIMEECPGHRCIA-GSVOUGTGSA-N 0 0 226.710 1.297 10 0 BDAERN NC(=O)N1CCCC[C@H](c2cncnc2)C1 ZINC000616602453 350791754 /nfs/dbraw/zinc/79/17/54/350791754.db2.gz NLZFHKBFQXBOBZ-VIFPVBQESA-N 0 0 220.276 1.125 10 0 BDAERN OCC[N@@H+]1CCCC[C@H](c2cocn2)C1 ZINC000616603936 350795877 /nfs/dbraw/zinc/79/58/77/350795877.db2.gz KJHNQTKIPVPENF-JTQLQIEISA-N 0 0 210.277 1.236 10 0 BDAERN CN1CCC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616606319 350797448 /nfs/dbraw/zinc/79/74/48/350797448.db2.gz BGOFSUOVYVCURI-NSHDSACASA-N 0 0 225.313 1.512 10 0 BDAERN COC(=O)N1CCC[C@@H]1c1cccnn1 ZINC000616607905 350802272 /nfs/dbraw/zinc/80/22/72/350802272.db2.gz ZYLZBXKEWVNCDA-SECBINFHSA-N 0 0 207.233 1.380 10 0 BDAERN CCOC(=O)N1CCC[C@H]1c1ncccn1 ZINC000616607961 350802383 /nfs/dbraw/zinc/80/23/83/350802383.db2.gz ZMWVINPGRJJLFY-VIFPVBQESA-N 0 0 221.260 1.770 10 0 BDAERN COC(=O)N1CC[C@H](c2cccc(C(N)=O)c2)C1 ZINC000616609767 350803852 /nfs/dbraw/zinc/80/38/52/350803852.db2.gz AHRRICILXDMXMC-NSHDSACASA-N 0 0 248.282 1.341 10 0 BDAERN [NH3+]CCN1CCC[C@H]1c1ccccc1C(=O)[O-] ZINC000616608439 350804702 /nfs/dbraw/zinc/80/47/02/350804702.db2.gz VGXJCZCCFYDAKZ-LBPRGKRZSA-N 0 0 234.299 1.480 10 0 BDAERN CCOC(=O)N1CC[C@H](c2ccno2)C1 ZINC000616610773 350807041 /nfs/dbraw/zinc/80/70/41/350807041.db2.gz XUKVJXXSMYQVBO-QMMMGPOBSA-N 0 0 210.233 1.620 10 0 BDAERN COC(=O)N1CC[C@H](c2ccnnc2)C1 ZINC000616610864 350807179 /nfs/dbraw/zinc/80/71/79/350807179.db2.gz ZNUOAYIRNYYQGM-VIFPVBQESA-N 0 0 207.233 1.032 10 0 BDAERN CNc1cccc([C@@H]2CCN(C(N)=O)C2)c1 ZINC000616611203 350809861 /nfs/dbraw/zinc/80/98/61/350809861.db2.gz BDZYIBBMSQSEMG-SNVBAGLBSA-N 0 0 219.288 1.596 10 0 BDAERN CC(=O)N1CC[C@@H](c2cccc(C(N)=O)c2)C1 ZINC000616611248 350810650 /nfs/dbraw/zinc/81/06/50/350810650.db2.gz BNLSPOKFOJRACX-GFCCVEGCSA-N 0 0 232.283 1.121 10 0 BDAERN Nc1c(Br)cnn1Cc1ccoc1 ZINC000063047545 350813721 /nfs/dbraw/zinc/81/37/21/350813721.db2.gz SUTIIMSVIUTBCB-UHFFFAOYSA-N 0 0 242.076 1.869 10 0 BDAERN Cn1ncc(C(=O)c2ccc(Cl)cn2)n1 ZINC000306677543 350831268 /nfs/dbraw/zinc/83/12/68/350831268.db2.gz ZCJXFQLRDQJYFQ-UHFFFAOYSA-N 0 0 222.635 1.095 10 0 BDAERN [NH3+]CCN1CCCC[C@@H]1c1ccccc1C(=O)[O-] ZINC000616614687 350837016 /nfs/dbraw/zinc/83/70/16/350837016.db2.gz JOAFNJSIJVYDCH-CYBMUJFWSA-N 0 0 248.326 1.871 10 0 BDAERN Cc1cc(C(=O)c2cncn2C)sn1 ZINC000306680700 350837235 /nfs/dbraw/zinc/83/72/35/350837235.db2.gz LUFMPDBYAATFJP-UHFFFAOYSA-N 0 0 207.258 1.416 10 0 BDAERN C(c1nsc(NC2CC2)n1)N1CCC1 ZINC000306682244 350838386 /nfs/dbraw/zinc/83/83/86/350838386.db2.gz QORMPXFRUBTMJJ-UHFFFAOYSA-N 0 0 210.306 1.318 10 0 BDAERN CC(C)C1(O)CN(c2ccnc(Cl)c2)C1 ZINC000306682135 350838393 /nfs/dbraw/zinc/83/83/93/350838393.db2.gz QGMFOASDVOAVBX-UHFFFAOYSA-N 0 0 226.707 1.942 10 0 BDAERN Cc1nsc(NCc2cccn2C)n1 ZINC000266479820 180522551 /nfs/dbraw/zinc/52/25/51/180522551.db2.gz PYJBHPOCNDVPKX-UHFFFAOYSA-N 0 0 208.290 1.797 10 0 BDAERN Cc1nsc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000221022730 180523080 /nfs/dbraw/zinc/52/30/80/180523080.db2.gz PGOOFDSBJLUORT-BDAKNGLRSA-N 0 0 227.333 1.810 10 0 BDAERN Clc1nsc(NC[C@@H]2CCOC2)n1 ZINC000306687798 350842531 /nfs/dbraw/zinc/84/25/31/350842531.db2.gz IDBCFHVSNIIUPU-YFKPBYRVSA-N 0 0 219.697 1.640 10 0 BDAERN CC(=O)N1CCCC[C@@H]1c1cccnn1 ZINC000616615453 350845644 /nfs/dbraw/zinc/84/56/44/350845644.db2.gz YQFFDPCGEGSCRK-LLVKDONJSA-N 0 0 205.261 1.550 10 0 BDAERN NC1=[NH+][C@@H](c2ccc(Cl)nc2)COC1 ZINC000306692502 350846130 /nfs/dbraw/zinc/84/61/30/350846130.db2.gz RQTBURVIDKJBFT-SSDOTTSWSA-N 0 0 211.652 1.164 10 0 BDAERN CS(=O)(=O)N1CCCC[C@@H]1OC(F)(F)F ZINC000616615246 350846178 /nfs/dbraw/zinc/84/61/78/350846178.db2.gz JJPLWPGWFYPUAH-LURJTMIESA-N 0 0 247.238 1.294 10 0 BDAERN CC(C)(C)[C@@H]1CCCCN1S(N)(=O)=O ZINC000616616362 350855246 /nfs/dbraw/zinc/85/52/46/350855246.db2.gz SPQLOROXBKPMFJ-QMMMGPOBSA-N 0 0 220.338 1.091 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1ncccn1 ZINC000616616302 350855376 /nfs/dbraw/zinc/85/53/76/350855376.db2.gz DURGWJCMYOCNRL-VIFPVBQESA-N 0 0 221.260 1.770 10 0 BDAERN COC(=O)N1CCCC[C@H]1c1ccnnc1 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/nfs/dbraw/zinc/25/34/61/351253461.db2.gz BHHURJWLWVMIJB-LLVKDONJSA-N 0 0 220.272 1.480 10 0 BDAERN C[C@@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616682830 351253526 /nfs/dbraw/zinc/25/35/26/351253526.db2.gz CSFROOQDXIYMAV-MRVPVSSYSA-N 0 0 226.301 1.267 10 0 BDAERN CC(=O)N1C[C@@H](c2nnc[nH]2)Cc2ccccc21 ZINC000616690343 351259270 /nfs/dbraw/zinc/25/92/70/351259270.db2.gz MQDKWNOMNMCSIX-NSHDSACASA-N 0 0 242.282 1.498 10 0 BDAERN NC(=O)N1C[C@@H](c2conn2)Cc2ccccc21 ZINC000616691126 351259627 /nfs/dbraw/zinc/25/96/27/351259627.db2.gz TVFSNTTXICNRSD-VIFPVBQESA-N 0 0 244.254 1.295 10 0 BDAERN CC(=O)N1CCOCC[C@H]1c1ccc(CO)cc1 ZINC000616656082 351201864 /nfs/dbraw/zinc/20/18/64/351201864.db2.gz ICWANZBLAMEORD-AWEZNQCLSA-N 0 0 249.310 1.489 10 0 BDAERN NN[C@H](c1ccncc1Br)C1CC1 ZINC000306860648 351203327 /nfs/dbraw/zinc/20/33/27/351203327.db2.gz DTMLXQSRDUBOGF-VIFPVBQESA-N 0 0 242.120 1.759 10 0 BDAERN O=C([O-])c1ccccc1[C@@H]1CC[NH2+]CCO1 ZINC000616664869 351220800 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205.257 1.999 10 0 BDAERN C[C@H]1C[C@H](NC2=[NH+]CCS2)CS1 ZINC000306905871 351320497 /nfs/dbraw/zinc/32/04/97/351320497.db2.gz LUAFXJGYEUYLTE-BQBZGAKWSA-N 0 0 202.348 1.573 10 0 BDAERN O=C1CC[NH2+]C[C@H]1CC1(O)CCCCC1 ZINC000168159685 351323896 /nfs/dbraw/zinc/32/38/96/351323896.db2.gz ZTFGMAIMQXUSNL-SNVBAGLBSA-N 0 0 211.305 1.250 10 0 BDAERN COC(=O)c1sc(C(C)(C)C)nc1O ZINC000306912920 351324375 /nfs/dbraw/zinc/32/43/75/351324375.db2.gz OCVNYHYJKCDGRE-UHFFFAOYSA-N 0 0 215.274 1.933 10 0 BDAERN CC[C@@H](NN)c1ccncc1Br ZINC000306879306 351272695 /nfs/dbraw/zinc/27/26/95/351272695.db2.gz JNVUKKXQMLZFKA-MRVPVSSYSA-N 0 0 230.109 1.759 10 0 BDAERN CC[C@H](C)Cn1nc(N)nc1Br ZINC000231801827 351370597 /nfs/dbraw/zinc/37/05/97/351370597.db2.gz UDPAKBADXDURQI-YFKPBYRVSA-N 0 0 233.113 1.669 10 0 BDAERN Nc1nc(Br)n(-c2cccnc2)n1 ZINC000231803880 351371477 /nfs/dbraw/zinc/37/14/77/351371477.db2.gz CPLWOPILBOIOAQ-UHFFFAOYSA-N 0 0 240.064 1.007 10 0 BDAERN Nc1noc(-c2ncccc2Br)n1 ZINC000231803976 351371490 /nfs/dbraw/zinc/37/14/90/351371490.db2.gz FDKSTUHWRNZCNM-UHFFFAOYSA-N 0 0 241.048 1.476 10 0 BDAERN Cc1nn(C)c(-n2nnc3ccccc32)c1C=O ZINC000034973590 351371624 /nfs/dbraw/zinc/37/16/24/351371624.db2.gz SWTAERSRPDFKLD-UHFFFAOYSA-N 0 0 241.254 1.275 10 0 BDAERN CC1(C)[C@H](O)C[C@H]1Nc1cc(Cl)ncn1 ZINC000168317534 351376172 /nfs/dbraw/zinc/37/61/72/351376172.db2.gz DMBOAXMIAQGOHZ-RNFRBKRXSA-N 0 0 227.695 1.701 10 0 BDAERN Nc1ncnc(-c2ccns2)c1Cl ZINC000306951519 351379915 /nfs/dbraw/zinc/37/99/15/351379915.db2.gz CNHRWUCIISVDRU-UHFFFAOYSA-N 0 0 212.665 1.836 10 0 BDAERN C[C@@H](O)[C@@H](C)Nc1cnc(Br)cn1 ZINC000306984716 351402501 /nfs/dbraw/zinc/40/25/01/351402501.db2.gz VOSVRPMFYYJMDT-PHDIDXHHSA-N 0 0 246.108 1.420 10 0 BDAERN C[C@@H]1N[C@H](c2occc2Br)NC1=O ZINC000306925114 351344103 /nfs/dbraw/zinc/34/41/03/351344103.db2.gz LIWMTIBJZAECHS-FFWSUHOLSA-N 0 0 245.076 1.149 10 0 BDAERN COc1cnc([C@@H]2CCCS2)nc1N ZINC000306935874 351360286 /nfs/dbraw/zinc/36/02/86/351360286.db2.gz 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/nfs/dbraw/zinc/50/60/69/351506069.db2.gz XUOQXZHAAXAVIV-RXMQYKEDSA-N 0 0 236.090 1.029 10 0 BDAERN C[S@](N)(=O)=Nc1ncnc(Cl)c1Cl ZINC000404554476 351507264 /nfs/dbraw/zinc/50/72/64/351507264.db2.gz AHAPRCMHJUOIFI-CYBMUJFWSA-N 0 0 241.103 1.386 10 0 BDAERN CCOC(=O)c1cc(N)cnc1Br ZINC000307092316 351474295 /nfs/dbraw/zinc/47/42/95/351474295.db2.gz AQEVWXKHZURATF-UHFFFAOYSA-N 0 0 245.076 1.603 10 0 BDAERN C[C@@]1(NC(=O)n2ccnc2)CC=CCC1 ZINC000307098667 351477540 /nfs/dbraw/zinc/47/75/40/351477540.db2.gz WDSDZHKDDOMSLV-LLVKDONJSA-N 0 0 205.261 1.940 10 0 BDAERN NNCCc1cc(Br)cs1 ZINC000228900360 351478743 /nfs/dbraw/zinc/47/87/43/351478743.db2.gz CNUNLBHZSKEGNZ-UHFFFAOYSA-N 0 0 221.123 1.516 10 0 BDAERN CC1(C)SC[C@@H]1n1cnnc1Cl ZINC000307161849 351524762 /nfs/dbraw/zinc/52/47/62/351524762.db2.gz KUDIQXXXSZWSSJ-YFKPBYRVSA-N 0 0 203.698 1.998 10 0 BDAERN C[C@@H]1CCC[C@@]2(C[NH2+]C[C@H]2C(=O)[O-])CC1 ZINC000252101945 363063685 /nfs/dbraw/zinc/06/36/85/363063685.db2.gz GJQDEIVISMALBI-SCVCMEIPSA-N 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248.311 1.109 10 0 BDAERN NC(=O)CCc1c(F)cccc1Cl ZINC000057491045 181227509 /nfs/dbraw/zinc/22/75/09/181227509.db2.gz LVKDFMVVXOGCHG-UHFFFAOYSA-N 0 0 201.628 1.897 10 0 BDAERN NC(=O)Cc1ccccc1NCc1ccoc1 ZINC000063047282 181247224 /nfs/dbraw/zinc/24/72/24/181247224.db2.gz ILJUDKJJOQIXIG-UHFFFAOYSA-N 0 0 230.267 1.920 10 0 BDAERN NC(=O)Cc1cnc2cc(Cl)ccn12 ZINC000089202155 181247360 /nfs/dbraw/zinc/24/73/60/181247360.db2.gz IVWBBVSCZFMKCA-UHFFFAOYSA-N 0 0 209.636 1.016 10 0 BDAERN NC(=O)N(O)[C@@H]1CCCc2ccccc21 ZINC000013760609 181249072 /nfs/dbraw/zinc/24/90/72/181249072.db2.gz GYUVMUDBAKAYON-SNVBAGLBSA-N 0 0 206.245 1.834 10 0 BDAERN NC(=O)N1N=CN2c3ccccc3S[C@H]21 ZINC000091356212 181253436 /nfs/dbraw/zinc/25/34/36/181253436.db2.gz HYQYGRLJAMAJJK-SECBINFHSA-N 0 0 220.257 1.220 10 0 BDAERN C[C@H](NC(=O)NCCCF)[C@H]1CCCO1 ZINC000137060039 491089622 /nfs/dbraw/zinc/08/96/22/491089622.db2.gz FYDWRJWOYHVKNW-DTWKUNHWSA-N 0 0 218.272 1.213 10 0 BDAERN Nc1cccc([S@](=O)C(F)(F)F)c1 ZINC000006137672 356422072 /nfs/dbraw/zinc/42/20/72/356422072.db2.gz ILRLDSCDCNVJRW-CYBMUJFWSA-N 0 0 209.192 1.896 10 0 BDAERN N#Cc1ccc(C(F)(F)F)c(C(N)=O)c1 ZINC000396124102 356454580 /nfs/dbraw/zinc/45/45/80/356454580.db2.gz AMAWFXYJJNJSRY-UHFFFAOYSA-N 0 0 214.146 1.676 10 0 BDAERN COC(=O)Cc1cnc(C(F)(F)F)c(F)c1 ZINC000396123164 356455393 /nfs/dbraw/zinc/45/53/93/356455393.db2.gz CJCHMZOWHIRNOB-UHFFFAOYSA-N 0 0 237.152 1.955 10 0 BDAERN NC(=O)[C@H](N)c1cc(Br)ccc1F ZINC000037460187 181277116 /nfs/dbraw/zinc/27/71/16/181277116.db2.gz MYNFRPWBOKJYFE-SSDOTTSWSA-N 0 0 247.067 1.073 10 0 BDAERN C[C@@H](NCc1cnns1)c1cncc(F)c1 ZINC000400238143 356490224 /nfs/dbraw/zinc/49/02/24/356490224.db2.gz POTZQIDSNAKJEJ-SSDOTTSWSA-N 0 0 238.291 1.923 10 0 BDAERN C[C@]1(CO)CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000613503447 363466101 /nfs/dbraw/zinc/46/61/01/363466101.db2.gz FMVPFQZQLXDLQI-LSCVPOLPSA-N 0 0 223.316 1.406 10 0 BDAERN NC(=O)[C@H](NCC1CC1)c1c(F)cccc1F ZINC000038000867 181277794 /nfs/dbraw/zinc/27/77/94/181277794.db2.gz JDNDOZYMUBHTON-LLVKDONJSA-N 0 0 240.253 1.491 10 0 BDAERN NC(=O)[C@H](Nc1ccccc1F)C1CC1 ZINC000041047426 181278233 /nfs/dbraw/zinc/27/82/33/181278233.db2.gz GSUMOQJOSGZZIY-SNVBAGLBSA-N 0 0 208.236 1.502 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)C1CC(F)(F)C1 ZINC000336169718 134114347 /nfs/dbraw/zinc/11/43/47/134114347.db2.gz DLSSIDKMTNXNMC-HTQZYQBOSA-N 0 0 233.258 1.668 10 0 BDAERN NC(=O)c1c(Br)ccc(F)c1F ZINC000075847325 181286170 /nfs/dbraw/zinc/28/61/70/181286170.db2.gz DBOZVIZJTOCYCX-UHFFFAOYSA-N 0 0 236.015 1.826 10 0 BDAERN FC1(F)CC(c2nc(-c3nc[nH]n3)no2)C1 ZINC000350584300 366300192 /nfs/dbraw/zinc/30/01/92/366300192.db2.gz CLNWRIVYQMQHGC-UHFFFAOYSA-N 0 0 227.174 1.367 10 0 BDAERN CCOC(=O)c1cncc(Cl)c1OC ZINC000238275396 363485373 /nfs/dbraw/zinc/48/53/73/363485373.db2.gz WFJOSHREBCVBLA-UHFFFAOYSA-N 0 0 215.636 1.920 10 0 BDAERN CN(C)C(=O)[C@H]1CCC[N@@H+]1C[C@@H]1CCCCO1 ZINC000053815875 363489575 /nfs/dbraw/zinc/48/95/75/363489575.db2.gz HLZCTDBUMJEYBF-NWDGAFQWSA-N 0 0 240.347 1.108 10 0 BDAERN O=C1C(=Cc2ccncc2)NC(=S)N1C1CC1 ZINC000008436794 363491300 /nfs/dbraw/zinc/49/13/00/363491300.db2.gz CUSOBCQXNLGQTK-JXMROGBWSA-N 0 0 245.307 1.302 10 0 BDAERN COC(=O)[C@H]1CCCO[C@H]1c1cn[nH]c1 ZINC000675058533 538481675 /nfs/dbraw/zinc/48/16/75/538481675.db2.gz KMBNOENZEHZKKU-IUCAKERBSA-N 0 0 210.233 1.050 10 0 BDAERN CCN1C(=O)C[C@@H](C(=O)OC)[C@@H]1c1ccncc1 ZINC000675058690 538482485 /nfs/dbraw/zinc/48/24/85/538482485.db2.gz SNPPMJRSPYXNPO-PWSUYJOCSA-N 0 0 248.282 1.164 10 0 BDAERN C[NH2+]Cc1occ(C(F)F)c1C(=O)[O-] ZINC000675051232 538473955 /nfs/dbraw/zinc/47/39/55/538473955.db2.gz FPBMRYYINIFCQS-UHFFFAOYSA-N 0 0 205.160 1.635 10 0 BDAERN CCCc1nccnc1N[C@@H]1C[C@H](C)O[C@H]1C ZINC000630094373 363536984 /nfs/dbraw/zinc/53/69/84/363536984.db2.gz GUZCJHCMOHFYTP-JBLDHEPKSA-N 0 0 235.331 1.829 10 0 BDAERN FC(F)COc1nsnc1Cl ZINC000130618130 363550967 /nfs/dbraw/zinc/55/09/67/363550967.db2.gz HSXMARQKNPCLKB-UHFFFAOYSA-N 0 0 200.597 1.835 10 0 BDAERN C[C@H]1CN(c2csc(C=O)c2)C[C@@H]1CO ZINC000675064473 538491152 /nfs/dbraw/zinc/49/11/52/538491152.db2.gz KWQFUUJGZZXKGL-DTWKUNHWSA-N 0 0 225.313 1.625 10 0 BDAERN C[C@H]1C[C@H](O)CCN1c1ccc(C=O)o1 ZINC000675064525 538491160 /nfs/dbraw/zinc/49/11/60/538491160.db2.gz NBMGHFSEJOQWMK-DTWKUNHWSA-N 0 0 209.245 1.442 10 0 BDAERN O=Cc1ccc(N2CC3CC2(CO)C3)o1 ZINC000675064985 538491974 /nfs/dbraw/zinc/49/19/74/538491974.db2.gz ZZTOCCAGXAAKEQ-UHFFFAOYSA-N 0 0 207.229 1.053 10 0 BDAERN COC(=O)[C@H]1CCCN1c1cccc(C=O)n1 ZINC000675067150 538493024 /nfs/dbraw/zinc/49/30/24/538493024.db2.gz ASTHJVJOIXAFSY-SNVBAGLBSA-N 0 0 234.255 1.036 10 0 BDAERN CC(C)[C@@H]1CCC[C@H](S(N)(=O)=O)CC1 ZINC000083438254 538499148 /nfs/dbraw/zinc/49/91/48/538499148.db2.gz WCCHQDFTSWSWAE-ZJUUUORDSA-N 0 0 219.350 1.880 10 0 BDAERN CC1(C(=O)N[C@@H]2C[C@@H]3C[C@H](CO)C[C@@H]23)CC1 ZINC000675069923 538499177 /nfs/dbraw/zinc/49/91/77/538499177.db2.gz JQPDULWLFHGRMU-UKKRHICBSA-N 0 0 223.316 1.310 10 0 BDAERN Cn1c(Cl)ncc1-c1cnn2cccnc12 ZINC000675072843 538504208 /nfs/dbraw/zinc/50/42/08/538504208.db2.gz NNRMULJGNOQDDK-UHFFFAOYSA-N 0 0 233.662 1.783 10 0 BDAERN CCCN(C)[S@](=O)(=NC)c1cccc(N)c1 ZINC000675076442 538511542 /nfs/dbraw/zinc/51/15/42/538511542.db2.gz WXHLNHFAJKCEHH-MRXNPFEDSA-N 0 0 241.360 1.982 10 0 BDAERN CCN(C)[S@@](=O)(=NC)c1cccc(N)c1 ZINC000675075496 538508934 /nfs/dbraw/zinc/50/89/34/538508934.db2.gz PNNQLZPYMBVMJT-HNNXBMFYSA-N 0 0 227.333 1.592 10 0 BDAERN Cn1ncc(N)c1-c1ccc(CO)cc1 ZINC000675069083 538497592 /nfs/dbraw/zinc/49/75/92/538497592.db2.gz GHWNNFGJPDCLST-UHFFFAOYSA-N 0 0 203.245 1.162 10 0 BDAERN COc1c(Br)cc(O)cc1C=O ZINC000039019941 356668604 /nfs/dbraw/zinc/66/86/04/356668604.db2.gz YTTGGHQKQUEKGK-UHFFFAOYSA-N 0 0 231.045 1.976 10 0 BDAERN COCC(=O)c1cnnn1Cc1ccccc1 ZINC000675079222 538518156 /nfs/dbraw/zinc/51/81/56/538518156.db2.gz BFKHYOSQVOQZNR-UHFFFAOYSA-N 0 0 231.255 1.156 10 0 BDAERN CCC[NH+]1CCC2(CC1)OCC[C@@H]2C(=O)[O-] ZINC000675079822 538518810 /nfs/dbraw/zinc/51/88/10/538518810.db2.gz IDAPCKPINMXBIN-SNVBAGLBSA-N 0 0 227.304 1.352 10 0 BDAERN CC1=C(C)C[C@@H](S(=O)(=O)[O-])[C@@H](C[NH+](C)C)C1 ZINC000675079810 538518817 /nfs/dbraw/zinc/51/88/17/538518817.db2.gz XYVUFOMGQGGYSM-GHMZBOCLSA-N 0 0 247.360 1.551 10 0 BDAERN COC(=O)[C@@H]1CC(=O)[C@H]2CSC[C@@H]2C1 ZINC000675080037 538519529 /nfs/dbraw/zinc/51/95/29/538519529.db2.gz LHMRDZYJLLRVMZ-FXQIFTODSA-N 0 0 214.286 1.118 10 0 BDAERN C[C@H](c1ccccc1)[C@@H]1CCS(=O)(=O)N1 ZINC000675081745 538522223 /nfs/dbraw/zinc/52/22/23/538522223.db2.gz KMMIFWIJLOZZPB-KOLCDFICSA-N 0 0 225.313 1.482 10 0 BDAERN COCC(=O)N[C@@H]1CCCc2cc(F)ccc21 ZINC000153167451 538535578 /nfs/dbraw/zinc/53/55/78/538535578.db2.gz NDGLJSVLFUEQLL-GFCCVEGCSA-N 0 0 237.274 1.966 10 0 BDAERN C[N@H+](CCC(=O)[O-])C[C@H]1Cc2ccccc21 ZINC000085575011 356698432 /nfs/dbraw/zinc/69/84/32/356698432.db2.gz SXXLZBWKIIGFHS-LLVKDONJSA-N 0 0 219.284 1.733 10 0 BDAERN COc1cccc(F)c1[C@H](C)S(N)(=O)=O ZINC000126951072 538539065 /nfs/dbraw/zinc/53/90/65/538539065.db2.gz PZKYQKXEQYFWOD-LURJTMIESA-N 0 0 233.264 1.184 10 0 BDAERN Cc1cn(Cc2cccc(O)c2)nc1N ZINC000087178031 538563850 /nfs/dbraw/zinc/56/38/50/538563850.db2.gz QDTXVMSGFWCTDS-UHFFFAOYSA-N 0 0 203.245 1.528 10 0 BDAERN COC(=O)[C@]1(C(C)C)OC12CCOCC2 ZINC000086182663 538552235 /nfs/dbraw/zinc/55/22/35/538552235.db2.gz RKKOGZYFFWLFFX-NSHDSACASA-N 0 0 214.261 1.134 10 0 BDAERN CC(C)[C@H]1CCCC[C@H]1S(N)(=O)=O ZINC000125876902 538525906 /nfs/dbraw/zinc/52/59/06/538525906.db2.gz SJWBXCJTEOBTOR-RKDXNWHRSA-N 0 0 205.323 1.490 10 0 BDAERN CCOC(=O)[C@@H](CC)n1cc(Cl)c(N)n1 ZINC000084103296 538527752 /nfs/dbraw/zinc/52/77/52/538527752.db2.gz YFFRXICQRUJVHU-SSDOTTSWSA-N 0 0 231.683 1.633 10 0 BDAERN CCn1nc(C)cc1Cn1cc(N)cn1 ZINC000084244889 538529614 /nfs/dbraw/zinc/52/96/14/538529614.db2.gz GCFFDIPMVBOTQU-UHFFFAOYSA-N 0 0 205.265 1.038 10 0 BDAERN O=Cc1ccc(N2CCCSCC2)nc1 ZINC000087717689 538569278 /nfs/dbraw/zinc/56/92/78/538569278.db2.gz JNJCMVFSSWFDLK-UHFFFAOYSA-N 0 0 222.313 1.837 10 0 BDAERN Cc1nn2c([nH]c(=O)cc2C(C)C)c1C ZINC000129422071 538574160 /nfs/dbraw/zinc/57/41/60/538574160.db2.gz YPVZEBOTCPDCJU-UHFFFAOYSA-N 0 0 205.261 1.763 10 0 BDAERN Nc1ncn(CCOCC2CCCC2)n1 ZINC000314183987 538594736 /nfs/dbraw/zinc/59/47/36/538594736.db2.gz JVIBBIPTWVSKCI-UHFFFAOYSA-N 0 0 210.281 1.067 10 0 BDAERN CCONC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000133439322 538603422 /nfs/dbraw/zinc/60/34/22/538603422.db2.gz IOBGEZOCKOPZMP-UHFFFAOYSA-N 0 0 244.335 1.927 10 0 BDAERN Cc1csc(Cn2cc(C)c(N)n2)n1 ZINC000087376631 538566029 /nfs/dbraw/zinc/56/60/29/538566029.db2.gz OHRACNZLPKVDQG-UHFFFAOYSA-N 0 0 208.290 1.587 10 0 BDAERN Cc1cc(=O)n(Cc2nccs2)cc1N ZINC000087376635 538566450 /nfs/dbraw/zinc/56/64/50/538566450.db2.gz HIAIQLRTOFXIGC-UHFFFAOYSA-N 0 0 221.285 1.244 10 0 BDAERN CCOC(=O)c1noc(C[C@@H](C)COC)n1 ZINC000087438181 538566497 /nfs/dbraw/zinc/56/64/97/538566497.db2.gz OFOCZNAOVAEVFI-SSDOTTSWSA-N 0 0 228.248 1.071 10 0 BDAERN Cc1csc(Cn2cc(Cl)c(N)n2)n1 ZINC000087376620 538567368 /nfs/dbraw/zinc/56/73/68/538567368.db2.gz BXXRRBZZEUQNDI-UHFFFAOYSA-N 0 0 228.708 1.932 10 0 BDAERN O=C1NCCCC[C@@H]1CC1(O)CCCC1 ZINC000133976046 538611197 /nfs/dbraw/zinc/61/11/97/538611197.db2.gz CIXNKFOIAPRJIM-SNVBAGLBSA-N 0 0 211.305 1.598 10 0 BDAERN COC(=O)c1cc(F)cc2c1NCCC2 ZINC000095929778 538611324 /nfs/dbraw/zinc/61/13/24/538611324.db2.gz APDQQZCKJUTAGH-UHFFFAOYSA-N 0 0 209.220 1.970 10 0 BDAERN Cc1nn(C)c(Cl)c1Cn1ccc(N)n1 ZINC000135138141 538616078 /nfs/dbraw/zinc/61/60/78/538616078.db2.gz NUAQFWMXBAWGGA-UHFFFAOYSA-N 0 0 225.683 1.209 10 0 BDAERN CC(C)(C)[C@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000324569749 357024885 /nfs/dbraw/zinc/02/48/85/357024885.db2.gz WFGOLSTWRXAUCZ-LMLFDSFASA-N 0 0 225.332 1.556 10 0 BDAERN CC(C)c1nc(=N[C@@H]2C[NH2+]CC[C@@H]2C)s[n-]1 ZINC000389761274 357026207 /nfs/dbraw/zinc/02/62/07/357026207.db2.gz XEHMDIYHKHISKG-DTWKUNHWSA-N 0 0 240.376 1.493 10 0 BDAERN C[C@@H]1CC[C@@H](N2CC(=O)CC2=O)[C@@H](C)C1 ZINC000223737828 357037089 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385110848 /nfs/dbraw/zinc/11/08/48/385110848.db2.gz OMTMAPMFAOHOOQ-UHFFFAOYSA-N 0 0 200.201 1.659 10 0 BDAERN Cc1cc(CC(=O)N2CCS[C@@H](C)C2)[nH]n1 ZINC000151840634 385134613 /nfs/dbraw/zinc/13/46/13/385134613.db2.gz LVIWSPIRGYXMRT-VIFPVBQESA-N 0 0 239.344 1.225 10 0 BDAERN CCC[C@H](C)NC(=O)[C@@]1(OCC)CCOC1 ZINC000401644066 385135209 /nfs/dbraw/zinc/13/52/09/385135209.db2.gz LVTIGQDQWCUAQQ-CMPLNLGQSA-N 0 0 229.320 1.487 10 0 BDAERN CCC(C)(C)NC(=O)[C@@H]1CC(=O)N[C@H](C)C1 ZINC000408164683 385087167 /nfs/dbraw/zinc/08/71/67/385087167.db2.gz JFZNQDJIVDWTNM-BDAKNGLRSA-N 0 0 226.320 1.206 10 0 BDAERN COC(=O)Cc1cccc(C(=O)N[C@H]2C[C@H]2C)c1 ZINC000189100801 385097775 /nfs/dbraw/zinc/09/77/75/385097775.db2.gz FQCAPPNXHKOZAK-SKDRFNHKSA-N 0 0 247.294 1.540 10 0 BDAERN Cc1csc(C(=O)N[C@@H]2CCCNC2=O)c1 ZINC000336253017 385107666 /nfs/dbraw/zinc/10/76/66/385107666.db2.gz GROIENYIIRBCOI-MRVPVSSYSA-N 0 0 238.312 1.065 10 0 BDAERN CC(C)C(=O)CNC(=O)N1CCc2ccccc21 ZINC000189825094 385187517 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ZINC000309025328 385367331 /nfs/dbraw/zinc/36/73/31/385367331.db2.gz ZPKGDCNKLQCHFX-SECBINFHSA-N 0 0 210.277 1.549 10 0 BDAERN Cc1ccc(NC(=O)C(=O)N[C@@H](C)C2CC2)cn1 ZINC000178411601 385369724 /nfs/dbraw/zinc/36/97/24/385369724.db2.gz ZLAUHSOQVSLQJT-VIFPVBQESA-N 0 0 247.298 1.243 10 0 BDAERN Cc1nc(C(=O)N[C@H]2C[C@H]2C)c(C)s1 ZINC000178506111 385381833 /nfs/dbraw/zinc/38/18/33/385381833.db2.gz JEKVXHUSOKBTLY-XRGYYRRGSA-N 0 0 210.302 1.898 10 0 BDAERN Cc1nc(N2CCC(C)CC2)nc(C)c1N ZINC000077331363 385391805 /nfs/dbraw/zinc/39/18/05/385391805.db2.gz JHWZXSUCWOOKFQ-UHFFFAOYSA-N 0 0 220.320 1.912 10 0 BDAERN COc1cnc(NC(=O)N2CC[C@@H](C)C2)nc1 ZINC000408011415 385396730 /nfs/dbraw/zinc/39/67/30/385396730.db2.gz XFHSYVNBKCPOQM-MRVPVSSYSA-N 0 0 236.275 1.359 10 0 BDAERN O=C(Nc1nccs1)[C@H]1CCc2n[nH]nc2C1 ZINC000170240516 385426035 /nfs/dbraw/zinc/42/60/35/385426035.db2.gz MPRDEDMEHKICSP-LURJTMIESA-N 0 0 249.299 1.005 10 0 BDAERN CCCCN(C)C(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240874 385426057 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/nfs/dbraw/zinc/48/71/18/385487118.db2.gz VGCCXZLWUAJVSW-QWRGUYRKSA-N 0 0 236.315 1.884 10 0 BDAERN COC[C@H](C)C(=O)NCCc1ccsc1 ZINC000171444509 385487262 /nfs/dbraw/zinc/48/72/62/385487262.db2.gz DFQQOTYBLFUQNT-VIFPVBQESA-N 0 0 227.329 1.689 10 0 BDAERN CO[C@H]1C[C@@H](CO)N(c2nc(C)c(C)s2)C1 ZINC000309267229 385503575 /nfs/dbraw/zinc/50/35/75/385503575.db2.gz JWGKURPMGWUUKM-UWVGGRQHSA-N 0 0 242.344 1.346 10 0 BDAERN Cc1nnc([C@H](C)N[C@H](C)[C@@H]2CCCO2)o1 ZINC000183123321 385510381 /nfs/dbraw/zinc/51/03/81/385510381.db2.gz FEDKGYFXZKLTAT-WEDXCCLWSA-N 0 0 225.292 1.596 10 0 BDAERN Nc1cc2c(cc1Br)NC(=O)C2 ZINC000257952245 385515363 /nfs/dbraw/zinc/51/53/63/385515363.db2.gz SHKODHVIHURKPE-UHFFFAOYSA-N 0 0 227.061 1.526 10 0 BDAERN CCn1ccnc1CS[C@@H](C)[C@H](C)O ZINC000172951234 385533334 /nfs/dbraw/zinc/53/33/34/385533334.db2.gz OXVQHXMMXFVPQS-IUCAKERBSA-N 0 0 214.334 1.906 10 0 BDAERN C[C@H]1OCC[C@@H]1Nc1nccn(C2CC2)c1=O ZINC000149992301 385538296 /nfs/dbraw/zinc/53/82/96/385538296.db2.gz NSRLFYTYDIWMCX-SCZZXKLOSA-N 0 0 235.287 1.168 10 0 BDAERN Cc1n[nH]c(C)c1C[NH2+][C@H]1CCC[C@@H](O)C1 ZINC000037166221 385596971 /nfs/dbraw/zinc/59/69/71/385596971.db2.gz DVEVJIBGIXDYQG-WDEREUQCSA-N 0 0 223.320 1.420 10 0 BDAERN CCOC(=O)c1ccc(F)c(N)c1OC ZINC000259930916 385604668 /nfs/dbraw/zinc/60/46/68/385604668.db2.gz BRCONOQNENRTHX-UHFFFAOYSA-N 0 0 213.208 1.593 10 0 BDAERN Cc1cc(C(=O)N2[C@H](C)COC[C@H]2C)nc(C)n1 ZINC000408197516 385605676 /nfs/dbraw/zinc/60/56/76/385605676.db2.gz INFZECFQWKDTMM-NXEZZACHSA-N 0 0 249.314 1.343 10 0 BDAERN CCOC(=O)c1cc(N)c(C)c(OC)c1 ZINC000259952126 385615321 /nfs/dbraw/zinc/61/53/21/385615321.db2.gz DPMFKBCIMDFTJB-UHFFFAOYSA-N 0 0 209.245 1.763 10 0 BDAERN CSCC[N@@H+]1CCCC[C@@H]1c1n[nH]c(=O)[n-]1 ZINC000408200049 385623923 /nfs/dbraw/zinc/62/39/23/385623923.db2.gz ZBEIWAZBTXOMJS-MRVPVSSYSA-N 0 0 242.348 1.400 10 0 BDAERN CC[C@H](C)NC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000643211256 385631425 /nfs/dbraw/zinc/63/14/25/385631425.db2.gz 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/nfs/dbraw/zinc/30/55/92/173305592.db2.gz RZRBQHOGVKRQJL-SECBINFHSA-N 0 0 241.722 1.918 10 0 BDAERN CNC(=O)[C@H](O)c1ccc(Cl)cc1Cl ZINC000077367807 173305698 /nfs/dbraw/zinc/30/56/98/173305698.db2.gz HHDZOPUTTOCGAA-MRVPVSSYSA-N 0 0 234.082 1.773 10 0 BDAERN CNC(=O)c1cc(NCc2c[nH]nc2C)ccn1 ZINC000038011896 173309831 /nfs/dbraw/zinc/30/98/31/173309831.db2.gz RBUABKZEBXWETF-UHFFFAOYSA-N 0 0 245.286 1.085 10 0 BDAERN CNC(=O)c1cc(NC)ncc1OC1CC1 ZINC000095730350 173309852 /nfs/dbraw/zinc/30/98/52/173309852.db2.gz MYJFVPFKOXBERV-UHFFFAOYSA-N 0 0 221.260 1.024 10 0 BDAERN CNC(=O)c1cc(OC2CC2)cc(C)n1 ZINC000095724057 173310020 /nfs/dbraw/zinc/31/00/20/173310020.db2.gz JLWWHECJHKKOPX-UHFFFAOYSA-N 0 0 206.245 1.291 10 0 BDAERN CNC(=O)c1ccc(C)c(OC2CC2)c1 ZINC000095726433 173310455 /nfs/dbraw/zinc/31/04/55/173310455.db2.gz WXHNSUHLFGFQRR-UHFFFAOYSA-N 0 0 205.257 1.896 10 0 BDAERN CNC(=O)c1ccc(NC2CCC(C)CC2)nn1 ZINC000074749704 173310803 /nfs/dbraw/zinc/31/08/03/173310803.db2.gz OAANMCBLCQAPAM-UHFFFAOYSA-N 0 0 248.330 1.827 10 0 BDAERN CNC(=O)c1ccc(OC(C)C)cc1O ZINC000095723868 173311060 /nfs/dbraw/zinc/31/10/60/173311060.db2.gz ZBINKGPGWDQYGF-UHFFFAOYSA-N 0 0 209.245 1.539 10 0 BDAERN CNC(=O)c1ccc(OC2CC2)cc1C=O ZINC000095724156 173311062 /nfs/dbraw/zinc/31/10/62/173311062.db2.gz FDKKKVIGAXPRCW-UHFFFAOYSA-N 0 0 219.240 1.400 10 0 BDAERN C[C@@H]1CC[C@H](C(=O)Nc2cnn(CC3CC3)c2)O1 ZINC000178379594 487626295 /nfs/dbraw/zinc/62/62/95/487626295.db2.gz YYSSVENRTGKLKQ-BXKDBHETSA-N 0 0 249.314 1.799 10 0 BDAERN CNCC(=O)OCCc1ccc2ncoc2c1 ZINC000077368414 173334833 /nfs/dbraw/zinc/33/48/33/173334833.db2.gz FMMFTXPJOZUXKG-UHFFFAOYSA-N 0 0 234.255 1.133 10 0 BDAERN CNCC(=O)OCCc1cc(Cl)ccc1F ZINC000077400462 173335264 /nfs/dbraw/zinc/33/52/64/173335264.db2.gz HSVKGAYXSWLEAF-UHFFFAOYSA-N 0 0 245.681 1.784 10 0 BDAERN CNCC(=O)OCCc1ccc2c(c1)CCCO2 ZINC000077427818 173335419 /nfs/dbraw/zinc/33/54/19/173335419.db2.gz KYPPEBQELBLGGD-UHFFFAOYSA-N 0 0 249.310 1.317 10 0 BDAERN 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233.311 1.979 10 0 BDAERN C[C@@H]1CN(CC(=O)c2cccn2C)C[C@@H](C)O1 ZINC000035018533 176284363 /nfs/dbraw/zinc/28/43/63/176284363.db2.gz TWULKXUXOUTNON-GHMZBOCLSA-N 0 0 236.315 1.317 10 0 BDAERN C[C@@H]1CN(Cc2ccc(O)c(N)c2)C[C@@H](C)O1 ZINC000037272105 176304912 /nfs/dbraw/zinc/30/49/12/176304912.db2.gz XLLCHLAGJLXEEB-NXEZZACHSA-N 0 0 236.315 1.584 10 0 BDAERN C[C@@H]1CN1C(=O)c1cccc(C(=O)N2C[C@H]2C)c1 ZINC000005735797 176323202 /nfs/dbraw/zinc/32/32/02/176323202.db2.gz PQJYXFVJBSRUPG-DCYIXLHKSA-N 0 0 244.294 1.375 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccsc1 ZINC000076360111 176345535 /nfs/dbraw/zinc/34/55/35/176345535.db2.gz USBMMDSGOXDKJE-RKDXNWHRSA-N 0 0 225.313 1.998 10 0 BDAERN C[C@@H]1C[C@@H](NN)CCN1C(=O)OC(C)(C)C ZINC000073656805 176377407 /nfs/dbraw/zinc/37/74/07/176377407.db2.gz ZWHQHAWIXKQNSD-BDAKNGLRSA-N 0 0 229.324 1.238 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)N(C)c1cccc(N)c1 ZINC000041021945 176384478 /nfs/dbraw/zinc/38/44/78/176384478.db2.gz CDNNZGITBNANSB-KCJUWKMLSA-N 0 0 204.273 1.888 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)N(C)Cc1ccccc1N ZINC000035360692 176384788 /nfs/dbraw/zinc/38/47/88/176384788.db2.gz PYNCBWWOMLVLMS-KOLCDFICSA-N 0 0 218.300 1.883 10 0 BDAERN C[C@@H]1C[C@@H]1CN(C)c1cc(C(N)=O)ccc1N ZINC000104410496 176392458 /nfs/dbraw/zinc/39/24/58/176392458.db2.gz VGVDASOFNSTNAV-PSASIEDQSA-N 0 0 233.315 1.460 10 0 BDAERN C[C@@H]1C[C@@H]1Nc1ccnc(C(=O)N(C)C)c1 ZINC000052291275 176406508 /nfs/dbraw/zinc/40/65/08/176406508.db2.gz ULGZRIKOYXKIRC-SCZZXKLOSA-N 0 0 219.288 1.604 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NCc1cccnc1 ZINC000190301634 176464542 /nfs/dbraw/zinc/46/45/42/176464542.db2.gz SOJGYMUOFHDJBY-CMPLNLGQSA-N 0 0 234.299 1.513 10 0 BDAERN C[C@@H]1OCC[C@@H]1NC(=O)c1[nH]nc2ccccc21 ZINC000134269132 176471451 /nfs/dbraw/zinc/47/14/51/176471451.db2.gz GHIZBRMNYRPJAD-WPRPVWTQSA-N 0 0 245.282 1.470 10 0 BDAERN C[C@@]([NH2+]CC1CC1)(C(=O)[O-])c1cccnc1 ZINC000037967267 176512978 /nfs/dbraw/zinc/51/29/78/176512978.db2.gz MLLYYGMFNRHUNY-LBPRGKRZSA-N 0 0 220.272 1.381 10 0 BDAERN C[C@H](CC(C)(C)C)C(=O)N1CCO[C@@H](CO)C1 ZINC000357119058 176605217 /nfs/dbraw/zinc/60/52/17/176605217.db2.gz OUMUHKNYLJIDMV-GHMZBOCLSA-N 0 0 243.347 1.278 10 0 BDAERN C[C@H](CO)[C@H](C)NC(=O)[C@H]1CCC[C@H]1C ZINC000300215144 176712343 /nfs/dbraw/zinc/71/23/43/176712343.db2.gz NHTKINHOABJJAV-ZNSHCXBVSA-N 0 0 213.321 1.556 10 0 BDAERN C[C@H](N)c1nnc(N(C)c2ccccc2)o1 ZINC000011570394 176783566 /nfs/dbraw/zinc/78/35/66/176783566.db2.gz GHOBATNFYOFQHF-QMMMGPOBSA-N 0 0 218.260 1.857 10 0 BDAERN C[C@H](NC(=O)[C@H]1CCCO1)c1ccc(N)cc1 ZINC000033465155 176814052 /nfs/dbraw/zinc/81/40/52/176814052.db2.gz FOAJGXDSXYKDBO-JOYOIKCWSA-N 0 0 234.299 1.625 10 0 BDAERN C[C@H](NCC(F)(F)F)C(=O)NC(C)(C)C ZINC000034937956 176835033 /nfs/dbraw/zinc/83/50/33/176835033.db2.gz RQQUOBXERRRBIW-LURJTMIESA-N 0 0 226.242 1.442 10 0 BDAERN C[C@H](Nc1ccc(N)c(C(F)(F)F)c1)C(N)=O ZINC000035794107 176932968 /nfs/dbraw/zinc/93/29/68/176932968.db2.gz XUQZNCSMJWLQQA-YFKPBYRVSA-N 0 0 247.220 1.573 10 0 BDAERN C[C@H](Nc1cccc(F)c1N)C(=O)N(C)C ZINC000042561924 176935618 /nfs/dbraw/zinc/93/56/18/176935618.db2.gz AGALXVWUIPTJJU-ZETCQYMHSA-N 0 0 225.267 1.297 10 0 BDAERN C[C@H](O)C(C)(C)NC(=O)[C@H]1CCC[C@H]1C ZINC000300214987 176946236 /nfs/dbraw/zinc/94/62/36/176946236.db2.gz DEYVRAYJVJUFJD-UTLUCORTSA-N 0 0 213.321 1.698 10 0 BDAERN C[C@H](O)[C@H](C)Nc1ncc(Br)cn1 ZINC000306489145 177012667 /nfs/dbraw/zinc/01/26/67/177012667.db2.gz KXBINIDWDFTILJ-WDSKDSINSA-N 0 0 246.108 1.420 10 0 BDAERN C[C@H](O)c1nc(-c2ccc(N)cc2)no1 ZINC000043647194 177018113 /nfs/dbraw/zinc/01/81/13/177018113.db2.gz DAHZLJHVFVBLTP-LURJTMIESA-N 0 0 205.217 1.372 10 0 BDAERN C[C@H](Oc1cc2ccccc2cc1O)C(N)=O ZINC000036896989 177022223 /nfs/dbraw/zinc/02/22/23/177022223.db2.gz CIUMFFQELWZIJA-QMMMGPOBSA-N 0 0 231.251 1.798 10 0 BDAERN C[C@H](O)c1cccc(O[C@@H](C)C(=O)N(C)C)c1 ZINC000035627685 177024126 /nfs/dbraw/zinc/02/41/26/177024126.db2.gz ABQCDSYZPWNICI-UWVGGRQHSA-N 0 0 237.299 1.595 10 0 BDAERN C[C@H]1C(=O)NCCC[N@H+]1C[C@H]1CCCC1(F)F ZINC000336273216 177058575 /nfs/dbraw/zinc/05/85/75/177058575.db2.gz YPRXWULNABRNLV-VHSXEESVSA-N 0 0 246.301 1.632 10 0 BDAERN C[C@H]1CC(=O)N(CC(=O)c2ccc(F)cc2)C1=O ZINC000050131136 177061378 /nfs/dbraw/zinc/06/13/78/177061378.db2.gz RPFLBSGABVBJKW-QMMMGPOBSA-N 0 0 249.241 1.403 10 0 BDAERN C[C@H]1CC(=O)N(CCCOc2ccccc2N)C1 ZINC000062815844 177061952 /nfs/dbraw/zinc/06/19/52/177061952.db2.gz HESPYZHFLPJKEH-NSHDSACASA-N 0 0 248.326 1.906 10 0 BDAERN C[C@H]1CC(=O)N(c2cccc(O)c2)C1=O ZINC000038051980 177062706 /nfs/dbraw/zinc/06/27/06/177062706.db2.gz FYAWGMLLHPHTRC-ZETCQYMHSA-N 0 0 205.213 1.292 10 0 BDAERN C[C@@H]1C[C@]2(CC(C)(C)C1)OC(N)=NC2=O ZINC000003617420 177063855 /nfs/dbraw/zinc/06/38/55/177063855.db2.gz DHSNTXXTGPWZJO-WRWORJQWSA-N 0 0 210.277 1.443 10 0 BDAERN C[C@H]1CCCN(C(=O)Cc2ccc[nH]2)C1 ZINC000074701223 177091810 /nfs/dbraw/zinc/09/18/10/177091810.db2.gz WOTGKLPLTNEHSW-JTQLQIEISA-N 0 0 206.289 1.816 10 0 BDAERN C[C@H]1CCCN(C(=O)c2csc(N)n2)[C@H]1C ZINC000055189223 177096221 /nfs/dbraw/zinc/09/62/21/177096221.db2.gz QEEJBESHNWYSLG-YUMQZZPRSA-N 0 0 239.344 1.986 10 0 BDAERN C[C@H]1CCC[C@H](NC(=O)Cn2ccc(N)n2)C1 ZINC000050466238 177135151 /nfs/dbraw/zinc/13/51/51/177135151.db2.gz RCFGGDKOHLPYES-UWVGGRQHSA-N 0 0 236.319 1.160 10 0 BDAERN C[C@H]1CCC[C@H](NC(=O)c2c[nH]nc2N)C1 ZINC000037257316 177136202 /nfs/dbraw/zinc/13/62/02/177136202.db2.gz IXUOHVXXJKPQBN-YUMQZZPRSA-N 0 0 222.292 1.300 10 0 BDAERN C[C@H]1CCC[C@H](n2nnnc2CNC2CC2)C1 ZINC000054745243 177139054 /nfs/dbraw/zinc/13/90/54/177139054.db2.gz BVEYGYHDUWLNAC-ONGXEEELSA-N 0 0 235.335 1.676 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)N1CC[C@H](C)[C@H]1CO ZINC000300212662 177152124 /nfs/dbraw/zinc/15/21/24/177152124.db2.gz FHWJBQDISCLEGQ-NOOOWODRSA-N 0 0 225.332 1.652 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)NCCOc2ccccc2)O1 ZINC000123200636 177181083 /nfs/dbraw/zinc/18/10/83/177181083.db2.gz BKHNNOTVAYKEFX-AAEUAGOBSA-N 0 0 249.310 1.749 10 0 BDAERN C[C@H]1CC[C@@H](C(=O)Nc2cncc(F)c2)O1 ZINC000336458181 177181660 /nfs/dbraw/zinc/18/16/60/177181660.db2.gz OYXLWGODMIBWNS-XVKPBYJWSA-N 0 0 224.235 1.727 10 0 BDAERN C[C@H]1CC[C@@H](N2CCS(=O)CC2)C1 ZINC000306691916 177192259 /nfs/dbraw/zinc/19/22/59/177192259.db2.gz OSEQBAMQBHKYKM-VHSXEESVSA-N 0 0 201.335 1.239 10 0 BDAERN C[C@H]1CCc2c(sc3nc(N)nn23)C1 ZINC000031891195 177209776 /nfs/dbraw/zinc/20/97/76/177209776.db2.gz BVJFXCCVQHHLRA-YFKPBYRVSA-N 0 0 208.290 1.498 10 0 BDAERN C[C@H]1CN(C(=O)Cc2ccccc2O)C[C@H](C)O1 ZINC000111541316 177218454 /nfs/dbraw/zinc/21/84/54/177218454.db2.gz NBXRUZRZOWASQK-QWRGUYRKSA-N 0 0 249.310 1.571 10 0 BDAERN C[C@H]1CN(C(=O)c2ccoc2)CCS1 ZINC000171576252 177229895 /nfs/dbraw/zinc/22/98/95/177229895.db2.gz KCNLISIPBIRVLH-QMMMGPOBSA-N 0 0 211.286 1.857 10 0 BDAERN C[C@H]1CN(C(=O)c2cnns2)CCS1 ZINC000171568967 177231437 /nfs/dbraw/zinc/23/14/37/177231437.db2.gz OHTQYVDOCDJNNZ-LURJTMIESA-N 0 0 229.330 1.116 10 0 BDAERN C[C@@H]1CO[C@@H](C)C[N@@H+]1CC(C)(C)C(=O)[O-] 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/nfs/dbraw/zinc/96/88/28/582968828.db2.gz QYEZQPQMTWRAEA-SECBINFHSA-N 0 0 223.301 1.759 10 0 BDAERN Cc1c(N)cnn1C[C@H]1CC(C)(C)CO1 ZINC000708398021 582977222 /nfs/dbraw/zinc/97/72/22/582977222.db2.gz MPDUAECIOWQXLZ-SECBINFHSA-N 0 0 209.293 1.589 10 0 BDAERN C[C@@H](N)c1nc(N2CCC[C@H](C)C2)no1 ZINC000757120662 582496462 /nfs/dbraw/zinc/49/64/62/582496462.db2.gz FARGXEGAXPERSU-JGVFFNPUSA-N 0 0 210.281 1.326 10 0 BDAERN Nc1nc2cc3c(cn2n1)CCCCC3 ZINC000757128776 582504117 /nfs/dbraw/zinc/50/41/17/582504117.db2.gz GPFFWLWFFQZDBV-UHFFFAOYSA-N 0 0 202.261 1.580 10 0 BDAERN COCC[C@@H](O)c1ncc(C=O)s1 ZINC000757134303 582511606 /nfs/dbraw/zinc/51/16/06/582511606.db2.gz YDSMLZFVXPPZBD-SSDOTTSWSA-N 0 0 201.247 1.026 10 0 BDAERN CC(C)(F)[C@@H](O)c1ncc(C=O)s1 ZINC000757134741 582511799 /nfs/dbraw/zinc/51/17/99/582511799.db2.gz YWBCTQYFEYUMBV-LURJTMIESA-N 0 0 203.238 1.737 10 0 BDAERN Cc1ccc2c(nn3c2NC[C@@H](C)C3)n1 ZINC000235280715 582538384 /nfs/dbraw/zinc/53/83/84/582538384.db2.gz 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Nc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])ccc1Cl ZINC000757185491 582554525 /nfs/dbraw/zinc/55/45/25/582554525.db2.gz VYTJLNLFYTWXRX-YUMQZZPRSA-N 0 0 240.690 1.310 10 0 BDAERN CN(C)c1ccc([C@@H]2C[N@H+](C)C[C@@H]2C(=O)[O-])cc1 ZINC000757187965 582555113 /nfs/dbraw/zinc/55/51/13/582555113.db2.gz HCURENBXHVBQLV-STQMWFEESA-N 0 0 248.326 1.482 10 0 BDAERN Cc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c(F)cc1F ZINC000757187609 582555134 /nfs/dbraw/zinc/55/51/34/582555134.db2.gz DWOHRXCJQWUGKL-RKDXNWHRSA-N 0 0 241.237 1.661 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccc2cnccc21 ZINC000757189957 582555664 /nfs/dbraw/zinc/55/56/64/582555664.db2.gz ILMHFPQANLBDOU-CHWSQXEVSA-N 0 0 242.278 1.622 10 0 BDAERN Cc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc(C)c1F ZINC000757190365 582555872 /nfs/dbraw/zinc/55/58/72/582555872.db2.gz JBFOLTAHMVZWOF-QWRGUYRKSA-N 0 0 237.274 1.830 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@H]1COc2ccccc21 ZINC000757188493 582556124 /nfs/dbraw/zinc/55/61/24/582556124.db2.gz FNLBORSMEYHKFG-AXFHLTTASA-N 0 0 233.267 1.083 10 0 BDAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1CCc1ccco1 ZINC000757191906 582556476 /nfs/dbraw/zinc/55/64/76/582556476.db2.gz LJUDISLFRRLWEE-WCBMZHEXSA-N 0 0 209.245 1.132 10 0 BDAERN COC(=O)[C@@H](CO)C1CCC(C)(C)CC1 ZINC000757192065 582556611 /nfs/dbraw/zinc/55/66/11/582556611.db2.gz NFDADKDFIVQVQF-JTQLQIEISA-N 0 0 214.305 1.984 10 0 BDAERN Cc1cc(F)ccc1[C@@H]1C[N@H+](C)C[C@H]1C(=O)[O-] ZINC000757192499 582556922 /nfs/dbraw/zinc/55/69/22/582556922.db2.gz QHPYVBFGZBCWJY-NWDGAFQWSA-N 0 0 237.274 1.864 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1Cc1cccs1 ZINC000757194016 582557459 /nfs/dbraw/zinc/55/74/59/582557459.db2.gz UZVVWLCTQBWCDA-CBAPKCEASA-N 0 0 211.286 1.211 10 0 BDAERN Cc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])sc1C ZINC000757193491 582557581 /nfs/dbraw/zinc/55/75/81/582557581.db2.gz RDWRPRVWANHVFC-DTWKUNHWSA-N 0 0 225.313 1.753 10 0 BDAERN CN(C)c1cccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757193905 582557747 /nfs/dbraw/zinc/55/77/47/582557747.db2.gz UPKWCOGQZQIROY-NEPJUHHUSA-N 0 0 234.299 1.140 10 0 BDAERN C[C@@H]1CCNc2nc(-c3cccnc3)nn21 ZINC000235335628 582561167 /nfs/dbraw/zinc/56/11/67/582561167.db2.gz CUAHLLZXSLTKQX-MRVPVSSYSA-N 0 0 215.260 1.717 10 0 BDAERN O=Cc1ccc([C@@H]2C[C@H](C(=O)[O-])CC[NH2+]2)s1 ZINC000757220324 582563332 /nfs/dbraw/zinc/56/33/32/582563332.db2.gz YSVIIQZVFKDUBK-APPZFPTMSA-N 0 0 239.296 1.686 10 0 BDAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](c2ccsc2)C1 ZINC000757219497 582563804 /nfs/dbraw/zinc/56/38/04/582563804.db2.gz YXBPBSBRAHXDAJ-DTWKUNHWSA-N 0 0 211.286 1.526 10 0 BDAERN O=Cc1ccc([C@@H]2CC[NH2+]C[C@H]2C(=O)[O-])s1 ZINC000757219587 582563899 /nfs/dbraw/zinc/56/38/99/582563899.db2.gz XNECUJRZWIGXGP-RKDXNWHRSA-N 0 0 239.296 1.338 10 0 BDAERN C[C@@H]1CNc2nc(-c3ccncc3)nn2C1 ZINC000235364283 582567623 /nfs/dbraw/zinc/56/76/23/582567623.db2.gz RRMPOWVLCATXQA-MRVPVSSYSA-N 0 0 215.260 1.402 10 0 BDAERN C[C@H]1CCNc2nc(C(F)(F)F)nn21 ZINC000235570108 582594807 /nfs/dbraw/zinc/59/48/07/582594807.db2.gz OPHZZIQMFIYRSK-BYPYZUCNSA-N 0 0 206.171 1.674 10 0 BDAERN Cc1cnn2c1NCC[C@H]2c1cnn(C)c1 ZINC000235971494 582633322 /nfs/dbraw/zinc/63/33/22/582633322.db2.gz GYBABWHUYHELBO-JTQLQIEISA-N 0 0 217.276 1.330 10 0 BDAERN Fc1ccc([C@H]2CCNc3ncnn32)nc1 ZINC000236240104 582642407 /nfs/dbraw/zinc/64/24/07/582642407.db2.gz OQPFFSMOBSIMPJ-SECBINFHSA-N 0 0 219.223 1.217 10 0 BDAERN Nc1cnn2c1NCC[C@@H]2c1cccnc1 ZINC000236376492 582654107 /nfs/dbraw/zinc/65/41/07/582654107.db2.gz NLYFPUGSRJNHLN-SNVBAGLBSA-N 0 0 215.260 1.265 10 0 BDAERN OCC[C@@H]1CNc2cc(C(F)(F)F)nn2C1 ZINC000236494192 582657279 /nfs/dbraw/zinc/65/72/79/582657279.db2.gz LWBGHTWPQANQJB-ZCFIWIBFSA-N 0 0 235.209 1.326 10 0 BDAERN COC[C@H](C)C(=O)O[C@@H](C)c1cccnc1 ZINC000113485613 588842139 /nfs/dbraw/zinc/84/21/39/588842139.db2.gz VUIKOGALTKYLNS-UWVGGRQHSA-N 0 0 223.272 1.968 10 0 BDAERN CCn1nc(C(=O)OC)c(C2CCC2)c1N ZINC000258165613 582691493 /nfs/dbraw/zinc/69/14/93/582691493.db2.gz 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ZINC000164130611 346592187 /nfs/dbraw/zinc/59/21/87/346592187.db2.gz WSVJJQMYXBWLCA-LLVKDONJSA-N 0 0 205.257 1.747 10 0 BDAERN O=C1CCC(O[C@H]2CCCC[C@@H]2O)CC1 ZINC000164149095 346592637 /nfs/dbraw/zinc/59/26/37/346592637.db2.gz LVXLYSWSNZWHGU-RYUDHWBXSA-N 0 0 212.289 1.818 10 0 BDAERN C[C@H](CO)Nc1cc(Br)ncn1 ZINC000164195290 346595800 /nfs/dbraw/zinc/59/58/00/346595800.db2.gz JIUZRIBNFZJSSJ-RXMQYKEDSA-N 0 0 232.081 1.032 10 0 BDAERN O[C@H]1CCC[C@@H]1OC1CCC(O)CC1 ZINC000164203792 346595808 /nfs/dbraw/zinc/59/58/08/346595808.db2.gz JASSYJWHZFUAOT-TVUZUIDESA-N 0 0 200.278 1.220 10 0 BDAERN CC(C)(C)ONC(=O)N1CCCCC1 ZINC000164333291 346601336 /nfs/dbraw/zinc/60/13/36/346601336.db2.gz HKEXKNBNBXDQEC-UHFFFAOYSA-N 0 0 200.282 1.912 10 0 BDAERN CC[C@@H]1CC[C@@H](NC(=S)NC)[C@@H]1C ZINC000164396167 346603123 /nfs/dbraw/zinc/60/31/23/346603123.db2.gz ZPHQXFPXZQSUCP-IWSPIJDZSA-N 0 0 200.351 1.905 10 0 BDAERN C[C@@]1(C(=O)N2CCC(=O)CC2)CCCS1 ZINC000164686814 346617590 /nfs/dbraw/zinc/61/75/90/346617590.db2.gz MSMOSKRCXGXQGT-NSHDSACASA-N 0 0 227.329 1.464 10 0 BDAERN CCOC(=O)[C@H]1CCc2ncnc(Cl)c2C1 ZINC000585656034 346653132 /nfs/dbraw/zinc/65/31/32/346653132.db2.gz YUCBLUXVYZPVJM-ZETCQYMHSA-N 0 0 240.690 1.798 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]2CC(=O)N[C@@H](C)C2)n1 ZINC000408159377 179137111 /nfs/dbraw/zinc/13/71/11/179137111.db2.gz FXWNQTCYHVTEKA-UWVGGRQHSA-N 0 0 247.298 1.243 10 0 BDAERN CCOC(=O)C(C)(C)ONC(=O)OC(C)(C)C ZINC000034507707 346660630 /nfs/dbraw/zinc/66/06/30/346660630.db2.gz HSQYNCTUQIVXJD-UHFFFAOYSA-N 0 0 247.291 1.784 10 0 BDAERN CCOC(=O)[C@@H]1Cc2ccccc2N(C)C1 ZINC000149258602 346628305 /nfs/dbraw/zinc/62/83/05/346628305.db2.gz TWRWLOHRBKLQAI-LLVKDONJSA-N 0 0 219.284 1.858 10 0 BDAERN CNCc1nnc([C@@]2(C)CCCS2)o1 ZINC000164953002 346634330 /nfs/dbraw/zinc/63/43/30/346634330.db2.gz DJUSJNKOOZNYAV-SECBINFHSA-N 0 0 213.306 1.531 10 0 BDAERN O=C([O-])c1cc(Cl)nc(C2CC[NH2+]CC2)n1 ZINC000669380188 537984983 /nfs/dbraw/zinc/98/49/83/537984983.db2.gz URGJTMIBTMCGHK-UHFFFAOYSA-N 0 0 241.678 1.295 10 0 BDAERN CC(=O)CCC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000203587189 346641148 /nfs/dbraw/zinc/64/11/48/346641148.db2.gz XMTJDWVABCHEPC-NEPJUHHUSA-N 0 0 239.315 1.526 10 0 BDAERN Cc1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1F ZINC000181755600 179138597 /nfs/dbraw/zinc/13/85/97/179138597.db2.gz HWLWLVXSPJRJLB-QMMMGPOBSA-N 0 0 236.246 1.209 10 0 BDAERN CC[C@@H](C(=O)OC)[C@H](C)CC(=O)OC ZINC000166644910 346685339 /nfs/dbraw/zinc/68/53/39/346685339.db2.gz JEKFBKLCUXRDIQ-HTQZYQBOSA-N 0 0 202.250 1.385 10 0 BDAERN CC(C)(C)C(=O)OC[C@H](O)c1ccco1 ZINC000167005210 346696285 /nfs/dbraw/zinc/69/62/85/346696285.db2.gz RMKDDKHCUSWYHF-QMMMGPOBSA-N 0 0 212.245 1.902 10 0 BDAERN Cc1cccc(N[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000281564927 179154984 /nfs/dbraw/zinc/15/49/84/179154984.db2.gz DKUNSOXQMLYQQR-NXEZZACHSA-N 0 0 219.288 1.469 10 0 BDAERN Cc1cccc(OCCN2CCC(=O)C2=O)c1 ZINC000042896707 179166343 /nfs/dbraw/zinc/16/63/43/179166343.db2.gz AEIMJLNXPRIYJV-UHFFFAOYSA-N 0 0 233.267 1.175 10 0 BDAERN Cc1cccc(OC[C@@H](CC(=O)[O-])[NH+](C)C)c1 ZINC000057528836 179170975 /nfs/dbraw/zinc/17/09/75/179170975.db2.gz IWAOHJCTIQVGGD-LLVKDONJSA-N 0 0 237.299 1.779 10 0 BDAERN CO[C@H](C)CCC(=O)N1CCS[C@@H](C)C1 ZINC000183411411 347126355 /nfs/dbraw/zinc/12/63/55/347126355.db2.gz SNXLWDMQPSCUOF-ZJUUUORDSA-N 0 0 231.361 1.765 10 0 BDAERN COc1ccc(CN2C(=O)[C@H]3CC(=O)[C@@H]2C3)cc1 ZINC000038977457 347174022 /nfs/dbraw/zinc/17/40/22/347174022.db2.gz XDNGSLMBVIPJCH-PWSUYJOCSA-N 0 0 245.278 1.385 10 0 BDAERN CC[C@@H](O)[C@@H](C(=O)OC)c1ccccc1 ZINC000039039712 347174157 /nfs/dbraw/zinc/17/41/57/347174157.db2.gz XAKSEGJVQCKKSV-MNOVXSKESA-N 0 0 208.257 1.714 10 0 BDAERN COC(=O)[C@]12C=CC=C[C@H]1OC(C)(C)O2 ZINC000039039781 347174194 /nfs/dbraw/zinc/17/41/94/347174194.db2.gz YNXKVRHNCIWSBW-KCJUWKMLSA-N 0 0 210.229 1.176 10 0 BDAERN CO[C@H]1C[C@@](O)(c2cccc(C)c2)CCO1 ZINC000039076238 347176835 /nfs/dbraw/zinc/17/68/35/347176835.db2.gz GGNIIRRMPIDLOF-CHWSQXEVSA-N 0 0 222.284 1.966 10 0 BDAERN CC(C)CNNCC(=O)OCc1ccccc1 ZINC000090769759 347218700 /nfs/dbraw/zinc/21/87/00/347218700.db2.gz AVUKKQKNUNRYOI-UHFFFAOYSA-N 0 0 236.315 1.480 10 0 BDAERN O=C(N[C@@H]1COCC(=O)C1)OCc1ccccc1 ZINC000059243831 347228027 /nfs/dbraw/zinc/22/80/27/347228027.db2.gz IJVLKKPUPGVGAM-NSHDSACASA-N 0 0 249.266 1.271 10 0 BDAERN CC(C)CCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188893863 347291269 /nfs/dbraw/zinc/29/12/69/347291269.db2.gz QSGAGUXKEAQFBW-SNVBAGLBSA-N 0 0 226.320 1.160 10 0 BDAERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)C[C@@H]1CCOC1 ZINC000188959008 347293293 /nfs/dbraw/zinc/29/32/93/347293293.db2.gz DEUIXJBQEYECAY-SRVKXCTJSA-N 0 0 241.331 1.296 10 0 BDAERN Cc1ccc(CN2CCCNC(=O)[C@@H]2C)o1 ZINC000189077872 347295643 /nfs/dbraw/zinc/29/56/43/347295643.db2.gz VIVJLXWEWIRTSU-JTQLQIEISA-N 0 0 222.288 1.298 10 0 BDAERN C[C@@H]1OCCC[C@H]1C(=O)NC[C@@H]1CCCS1 ZINC000189244259 347299708 /nfs/dbraw/zinc/29/97/08/347299708.db2.gz ZGSAEADVYPXBJO-GARJFASQSA-N 0 0 243.372 1.813 10 0 BDAERN Cc1cccc([C@H]([NH3+])C(=O)[O-])c1Br ZINC000072196592 179200062 /nfs/dbraw/zinc/20/00/62/179200062.db2.gz SSQBNHDFFBAGGL-QMMMGPOBSA-N 0 0 244.088 1.842 10 0 BDAERN CC[C@H](COC)NC(=O)[C@H]1CCCO[C@@H]1C ZINC000187919136 347268801 /nfs/dbraw/zinc/26/88/01/347268801.db2.gz GROZLPRWCBHPEP-MXWKQRLJSA-N 0 0 229.320 1.343 10 0 BDAERN C[C@H](CO)N(C)C(=O)OCc1ccccc1 ZINC000159117266 347281254 /nfs/dbraw/zinc/28/12/54/347281254.db2.gz YFPLUTRWBMYJJA-SNVBAGLBSA-N 0 0 223.272 1.636 10 0 BDAERN C[C@H]1OCC[C@H]1[NH2+]Cc1cnc2ccccc2n1 ZINC000149507361 347284157 /nfs/dbraw/zinc/28/41/57/347284157.db2.gz DQLZRSFTEKUHDH-ZYHUDNBSSA-N 0 0 243.310 1.897 10 0 BDAERN CCOC(=O)C1=CNc2cccnc2[C@@H]1O ZINC000117486686 347358237 /nfs/dbraw/zinc/35/82/37/347358237.db2.gz YEWJYVAEKRPULO-OIBJUYFYSA-N 0 0 220.228 1.010 10 0 BDAERN CC1(C)Nc2ncc(Cl)cc2NC1=O ZINC000149575110 347334953 /nfs/dbraw/zinc/33/49/53/347334953.db2.gz DAQZJMLWXJAYLF-UHFFFAOYSA-N 0 0 211.652 1.878 10 0 BDAERN Cc1cccc2c(OCCO)ccnc12 ZINC000053994782 179211711 /nfs/dbraw/zinc/21/17/11/179211711.db2.gz WZIBZRKGFNQGBF-UHFFFAOYSA-N 0 0 203.241 1.914 10 0 BDAERN Cc1cccc2cc(C(=O)CN)c(=O)oc12 ZINC000020389835 179227379 /nfs/dbraw/zinc/22/73/79/179227379.db2.gz YKNCBFBYJNWKQJ-UHFFFAOYSA-N 0 0 217.224 1.243 10 0 BDAERN O=C([O-])[C@H]1CCCC[N@@H+]1[C@H]1CCSC1 ZINC000250806975 362822207 /nfs/dbraw/zinc/82/22/07/362822207.db2.gz CRMRUALRTOECKX-DTWKUNHWSA-N 0 0 215.318 1.431 10 0 BDAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1[C@H]1CCCOC1 ZINC000250816205 362823432 /nfs/dbraw/zinc/82/34/32/362823432.db2.gz XHPAWAPCJSPVHV-ONGXEEELSA-N 0 0 213.277 1.105 10 0 BDAERN OCc1noc(-c2ccccc2Cl)n1 ZINC000036757626 347450066 /nfs/dbraw/zinc/45/00/66/347450066.db2.gz GAJOKYQKSHOBRF-UHFFFAOYSA-N 0 0 210.620 1.882 10 0 BDAERN O=C([O-])[C@@H]1C[C@H](Cc2ccc(F)c(F)c2)C[NH2+]1 ZINC000199481306 347434835 /nfs/dbraw/zinc/43/48/35/347434835.db2.gz BTEOPQVSZPLYIX-KWQFWETISA-N 0 0 241.237 1.570 10 0 BDAERN Cc1ccccc1-c1nnc(N(C)N)s1 ZINC000026385774 179240128 /nfs/dbraw/zinc/24/01/28/179240128.db2.gz WZRSYDJUJGHBFU-UHFFFAOYSA-N 0 0 220.301 1.823 10 0 BDAERN COc1ccccc1[C@@H](O)CC[C@H]1CO1 ZINC000616568871 347473707 /nfs/dbraw/zinc/47/37/07/347473707.db2.gz DSMNVZNRKKCKPW-ONGXEEELSA-N 0 0 208.257 1.908 10 0 BDAERN Cc1ccccc1C(=O)N[C@@H](C)C(N)=S ZINC000040351765 179250820 /nfs/dbraw/zinc/25/08/20/179250820.db2.gz HJHLHTHTCJOUNZ-QMMMGPOBSA-N 0 0 222.313 1.399 10 0 BDAERN Cc1ccccc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000282259083 179250888 /nfs/dbraw/zinc/25/08/88/179250888.db2.gz WOLIKRCINHLYIV-ZYHUDNBSSA-N 0 0 246.310 1.392 10 0 BDAERN Cc1ccccc1C(=O)c1nccn1C ZINC000041041738 179253490 /nfs/dbraw/zinc/25/34/90/179253490.db2.gz OIGYZIPEKAOLNP-UHFFFAOYSA-N 0 0 200.241 1.960 10 0 BDAERN Cc1cc(C)c(C(=O)N[C@@H]2CCNC2=O)c(C)c1 ZINC000616960309 347534859 /nfs/dbraw/zinc/53/48/59/347534859.db2.gz CAMTVAWIXSBMQY-LLVKDONJSA-N 0 0 246.310 1.230 10 0 BDAERN Cc1cc(C(=O)[C@@H]2CCS(=O)(=O)C2)cs1 ZINC000149873162 347542274 /nfs/dbraw/zinc/54/22/74/347542274.db2.gz ZEBVKJVVDVQUST-MRVPVSSYSA-N 0 0 244.337 1.674 10 0 BDAERN C[C@H](Oc1cc(F)ncn1)C(F)(F)F ZINC000149918771 347566019 /nfs/dbraw/zinc/56/60/19/347566019.db2.gz GEOYSUCRRBDISI-BYPYZUCNSA-N 0 0 210.130 1.945 10 0 BDAERN Cc1ccccc1CCc1nnc(CN)o1 ZINC000011585662 179266557 /nfs/dbraw/zinc/26/65/57/179266557.db2.gz YEQFPPUKGBCOHF-UHFFFAOYSA-N 0 0 217.272 1.622 10 0 BDAERN OC[C@@H]1CCC[C@H]1O[C@H]1CCCCO1 ZINC000198047465 347607309 /nfs/dbraw/zinc/60/73/09/347607309.db2.gz VGPZOQUMOOQFOH-AXFHLTTASA-N 0 0 200.278 1.691 10 0 BDAERN Cc1ccccc1N1C[C@H](CO)OC1=O ZINC000003627866 179296913 /nfs/dbraw/zinc/29/69/13/179296913.db2.gz HZFSRJZZSSNSHV-SECBINFHSA-N 0 0 207.229 1.313 10 0 BDAERN Cc1ccccc1OCC(=O)NCc1cn[nH]c1 ZINC000037983213 179309082 /nfs/dbraw/zinc/30/90/82/179309082.db2.gz AOMWMALHGFXFMA-UHFFFAOYSA-N 0 0 245.282 1.413 10 0 BDAERN CO[C@@H](Cn1cc(Cl)c(N)n1)C(C)C ZINC000310372705 537994804 /nfs/dbraw/zinc/99/48/04/537994804.db2.gz YGRZNHACTLHULC-QMMMGPOBSA-N 0 0 217.700 1.790 10 0 BDAERN CC(C)[C@H](C)N(C)c1n[nH]c(=S)n1C ZINC000036865200 347954498 /nfs/dbraw/zinc/95/44/98/347954498.db2.gz MOKHHJHKRZAFEN-ZETCQYMHSA-N 0 0 214.338 1.958 10 0 BDAERN Cc1ccccc1C(=O)c1cnn(C)c1 ZINC000036944425 347975611 /nfs/dbraw/zinc/97/56/11/347975611.db2.gz KPOPTEQSXGNWOC-UHFFFAOYSA-N 0 0 200.241 1.960 10 0 BDAERN Cc1ccccc1[C@H](C)NC(=O)C(=O)NC1CC1 ZINC000115318583 179335740 /nfs/dbraw/zinc/33/57/40/179335740.db2.gz YZHNHBVTVSAVTG-JTQLQIEISA-N 0 0 246.310 1.451 10 0 BDAERN C[C@@H](O)C(=O)Nc1ccc(Cl)c(N)c1 ZINC000036949380 347978850 /nfs/dbraw/zinc/97/88/50/347978850.db2.gz CMPPZBZHKRVFGE-RXMQYKEDSA-N 0 0 214.652 1.242 10 0 BDAERN C/C=C(/C)C(=O)NCc1ncccc1N ZINC000616570382 348070347 /nfs/dbraw/zinc/07/03/47/348070347.db2.gz AHKYFBUTMYCWLF-BAQGIRSFSA-N 0 0 205.261 1.246 10 0 BDAERN CN(Cc1csc(N)n1)[C@@H]1CCSC1 ZINC000037174955 348030989 /nfs/dbraw/zinc/03/09/89/348030989.db2.gz KXRZXJZCRGCEGU-MRVPVSSYSA-N 0 0 229.374 1.663 10 0 BDAERN Nc1ccc(SCc2ncno2)cc1 ZINC000037181751 348034450 /nfs/dbraw/zinc/03/44/50/348034450.db2.gz RWVLKNXZWMRNEG-UHFFFAOYSA-N 0 0 207.258 1.944 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@]1(C)C[C@H]1CCCO1 ZINC000669382455 537997415 /nfs/dbraw/zinc/99/74/15/537997415.db2.gz AYHPOMCHCQXQLE-YUSALJHKSA-N 0 0 228.288 1.666 10 0 BDAERN CNS(=O)(=O)C[C@@H]1C[C@@H]2CCCC[C@H]12 ZINC000669381520 537998098 /nfs/dbraw/zinc/99/80/98/537998098.db2.gz MKLYANCTVPDBHJ-GUBZILKMSA-N 0 0 217.334 1.362 10 0 BDAERN CC[C@]1(C(=O)OC)O[C@@]1(C)C[C@H]1CCCO1 ZINC000669382450 537998685 /nfs/dbraw/zinc/99/86/85/537998685.db2.gz AYHPOMCHCQXQLE-ADEWGFFLSA-N 0 0 228.288 1.666 10 0 BDAERN O[C@]1(CNc2ccsc2)CCNCC1(F)F ZINC000669382381 537999991 /nfs/dbraw/zinc/99/99/91/537999991.db2.gz KTMAQSIPIFZKJH-VIFPVBQESA-N 0 0 248.298 1.520 10 0 BDAERN C[C@@H](c1ccoc1)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000251279609 362853990 /nfs/dbraw/zinc/85/39/90/362853990.db2.gz QTDWVWKAGSUFPA-WPRPVWTQSA-N 0 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/nfs/dbraw/zinc/14/41/34/350144134.db2.gz OZLZFGIBCGCXQD-ZETCQYMHSA-N 0 0 207.199 1.551 10 0 BDAERN C[C@H]1CCC[N@H+](Cc2oncc2C(=O)[O-])[C@H]1C ZINC000304564474 350162991 /nfs/dbraw/zinc/16/29/91/350162991.db2.gz HEJCVTCIRRRJML-IUCAKERBSA-N 0 0 238.287 1.993 10 0 BDAERN Cc1nc2ccccc2n1Cc1n[nH]c(=S)[nH]1 ZINC000020159010 180103614 /nfs/dbraw/zinc/10/36/14/180103614.db2.gz LCIWSGHLIWUARU-UHFFFAOYSA-N 0 0 245.311 1.800 10 0 BDAERN Cc1ccccc1N1CC(C)(C)C(=O)N1 ZINC000034109524 350171190 /nfs/dbraw/zinc/17/11/90/350171190.db2.gz ATMWIFZMMKMFRN-UHFFFAOYSA-N 0 0 204.273 1.872 10 0 BDAERN O=C1CCCN1CCOCc1ccccc1 ZINC000034079999 350171565 /nfs/dbraw/zinc/17/15/65/350171565.db2.gz KUHQIISHLUBOCT-UHFFFAOYSA-N 0 0 219.284 1.826 10 0 BDAERN CC1=CC[C@@H](C(=O)N2CCOC2=O)CC1 ZINC000036373072 350173256 /nfs/dbraw/zinc/17/32/56/350173256.db2.gz PBANQDWIHKRKGO-SECBINFHSA-N 0 0 209.245 1.712 10 0 BDAERN Cc1ncc(C(=O)N[C@@H]2CCO[C@H]2C)c(C)n1 ZINC000272193553 180134178 /nfs/dbraw/zinc/13/41/78/180134178.db2.gz SGHVTVITIMCVEJ-GZMMTYOYSA-N 0 0 235.287 1.001 10 0 BDAERN CO[C@H](C)C(=O)C1=C(O)C(C)(C)CCC1 ZINC000725257255 538064951 /nfs/dbraw/zinc/06/49/51/538064951.db2.gz MILPUHFSGLIZKJ-RKDXNWHRSA-N 0 0 212.289 1.986 10 0 BDAERN CC(=O)NC[C@@H]1CCCN1C(F)(F)F ZINC000095082864 191054473 /nfs/dbraw/zinc/05/44/73/191054473.db2.gz NBNHUODQQGGKGG-ZETCQYMHSA-N 0 0 210.199 1.107 10 0 BDAERN CO[C@@H](C)C(=O)C1=C(O)CCC(C)(C)C1 ZINC000725257639 538065234 /nfs/dbraw/zinc/06/52/34/538065234.db2.gz UIRUJDZXVZDYFN-DTWKUNHWSA-N 0 0 212.289 1.986 10 0 BDAERN Cc1ncc(N)cc1C(=O)N[C@H](C)C(C)C ZINC000038095057 180163711 /nfs/dbraw/zinc/16/37/11/180163711.db2.gz CRNROOMWIQYNMG-MRVPVSSYSA-N 0 0 221.304 1.747 10 0 BDAERN Cc1ncc(N)cc1C(=O)OCC(C)C ZINC000041046741 180164115 /nfs/dbraw/zinc/16/41/15/180164115.db2.gz BZAHAXKRDUBPBV-UHFFFAOYSA-N 0 0 208.261 1.785 10 0 BDAERN Cc1ncc(N)cc1C(=O)N1CCOC(C)(C)C1 ZINC000038095243 180164226 /nfs/dbraw/zinc/16/42/26/180164226.db2.gz KANAEFYPBWSIHW-UHFFFAOYSA-N 0 0 249.314 1.223 10 0 BDAERN Cc1ncc(NC(=O)[C@@H]2CC[C@H](C)O2)cn1 ZINC000357215028 180168241 /nfs/dbraw/zinc/16/82/41/180168241.db2.gz KHCJEOXGIZJJTP-XVKPBYJWSA-N 0 0 221.260 1.291 10 0 BDAERN Cc1ncc(NC(=O)[C@H]2CC[C@H](C)O2)cn1 ZINC000357215026 180169830 /nfs/dbraw/zinc/16/98/30/180169830.db2.gz KHCJEOXGIZJJTP-OIBJUYFYSA-N 0 0 221.260 1.291 10 0 BDAERN Cc1ncc(NC(=O)[C@H]2CC[C@H](C)O2)s1 ZINC000334254558 180170686 /nfs/dbraw/zinc/17/06/86/180170686.db2.gz XZXXRRHLAPHFJD-POYBYMJQSA-N 0 0 226.301 1.958 10 0 BDAERN C[C@H]1NC[C@H](C)n2c(C=O)c(C(F)(F)F)nc21 ZINC000221252246 350203041 /nfs/dbraw/zinc/20/30/41/350203041.db2.gz NRRUIGXNVGKUID-NTSWFWBYSA-N 0 0 247.220 1.940 10 0 BDAERN Cc1nccc2nnc(-c3ccncc3)nc12 ZINC000026500817 180209150 /nfs/dbraw/zinc/20/91/50/180209150.db2.gz JJBUKSHWPOGRFY-UHFFFAOYSA-N 0 0 223.239 1.790 10 0 BDAERN Cc1nccc(N[C@H]2CCCn3ncnc32)n1 ZINC000176854116 180206305 /nfs/dbraw/zinc/20/63/05/180206305.db2.gz WOLOFNXQWAWYNY-VIFPVBQESA-N 0 0 230.275 1.324 10 0 BDAERN Cc1nccc(=O)n1-c1ccccc1F ZINC000033891349 180181922 /nfs/dbraw/zinc/18/19/22/180181922.db2.gz QWIZBSBIOVSMMA-UHFFFAOYSA-N 0 0 204.204 1.680 10 0 BDAERN Cc1n[nH]c(C)c1C(=O)NCc1ccnc(C)n1 ZINC000038038241 180186891 /nfs/dbraw/zinc/18/68/91/180186891.db2.gz DSOAYIKKTYTWRH-UHFFFAOYSA-N 0 0 245.286 1.055 10 0 BDAERN Cc1ncccc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000091326298 180212196 /nfs/dbraw/zinc/21/21/96/180212196.db2.gz LQWXYZVZHAGGKM-JQWIXIFHSA-N 0 0 234.299 1.281 10 0 BDAERN Cc1ncccc1C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000170988964 180214213 /nfs/dbraw/zinc/21/42/13/180214213.db2.gz PROKQHRQWFTYDJ-CMPLNLGQSA-N 0 0 234.299 1.687 10 0 BDAERN CC[C@H](C(=O)[O-])[N@@H+]1CCS[C@@H](C)[C@@H]1C ZINC000222031538 350229590 /nfs/dbraw/zinc/22/95/90/350229590.db2.gz PHVXZPONIWYTHG-XHNCKOQMSA-N 0 0 217.334 1.675 10 0 BDAERN Cc1nccn1-c1cc2c(cc1N)OCCO2 ZINC000019868843 180229086 /nfs/dbraw/zinc/22/90/86/180229086.db2.gz JKZMWQKNGBKUGQ-UHFFFAOYSA-N 0 0 231.255 1.534 10 0 BDAERN Cc1nccn1-c1ncc(Br)cn1 ZINC000072192026 180230376 /nfs/dbraw/zinc/23/03/76/180230376.db2.gz CAFGIYVKODNHQY-UHFFFAOYSA-N 0 0 239.076 1.733 10 0 BDAERN Cc1nccn1-c1ncccc1N[C@H]1CCOC1 ZINC000104060898 180230590 /nfs/dbraw/zinc/23/05/90/180230590.db2.gz QBVUQLDRIHOZIA-NSHDSACASA-N 0 0 244.298 1.777 10 0 BDAERN Cc1nccn1CC(=O)Nc1ccc(F)cc1N ZINC000022222634 180232044 /nfs/dbraw/zinc/23/20/44/180232044.db2.gz QPFXBTMTYAPPRY-UHFFFAOYSA-N 0 0 248.261 1.552 10 0 BDAERN C[C@@H]1COC[C@H](CO)C(=O)N1Cc1ccccc1 ZINC000222952619 350257045 /nfs/dbraw/zinc/25/70/45/350257045.db2.gz ZIOHWWJZCYCTNG-YPMHNXCESA-N 0 0 249.310 1.042 10 0 BDAERN C[C@@H](CNc1ncns1)C[NH+]1CCCC1 ZINC000083668717 350281792 /nfs/dbraw/zinc/28/17/92/350281792.db2.gz DTGOJQYCJKIFNP-VIFPVBQESA-N 0 0 226.349 1.682 10 0 BDAERN Cc1nc2cc(F)c(NCCO)cc2c(=O)[nH]1 ZINC000725262158 538087752 /nfs/dbraw/zinc/08/77/52/538087752.db2.gz ZCJDUAYWKRJUMC-UHFFFAOYSA-N 0 0 237.234 1.187 10 0 BDAERN Cc1nccn2c(CO)nc(Br)c12 ZINC000089195477 180271923 /nfs/dbraw/zinc/27/19/23/180271923.db2.gz QEGBQLMPQRPKHO-UHFFFAOYSA-N 0 0 242.076 1.293 10 0 BDAERN COc1cccc(-n2cc(COC(N)=O)nn2)c1 ZINC000725263099 538088969 /nfs/dbraw/zinc/08/89/69/538088969.db2.gz MFJSWHIGJUKPQH-UHFFFAOYSA-N 0 0 248.242 1.285 10 0 BDAERN O=C(c1ccc(=O)[nH]c1)N1C[C@@H]2CCC[C@@H]21 ZINC000606402129 350326055 /nfs/dbraw/zinc/32/60/55/350326055.db2.gz NRIHUNIVRRCEHD-UWVGGRQHSA-N 0 0 218.256 1.412 10 0 BDAERN Cc1ncn(-c2ccccc2)c(=O)c1N ZINC000075601914 180285158 /nfs/dbraw/zinc/28/51/58/180285158.db2.gz GNZWOWZHWAQYOP-UHFFFAOYSA-N 0 0 201.229 1.123 10 0 BDAERN Cc1ccc(NC2(C(N)=O)CCC2)cc1 ZINC000037941730 350292736 /nfs/dbraw/zinc/29/27/36/350292736.db2.gz GGOPKQMFJVXONY-UHFFFAOYSA-N 0 0 204.273 1.815 10 0 BDAERN Cc1ncsc1CCOCCC(N)=S ZINC000019477529 180310636 /nfs/dbraw/zinc/31/06/36/180310636.db2.gz LWHVKQXPQGIZGM-UHFFFAOYSA-N 0 0 230.358 1.687 10 0 BDAERN Cc1ncsc1CSC[C@@H]([NH3+])C(=O)[O-] ZINC000083252090 180323496 /nfs/dbraw/zinc/32/34/96/180323496.db2.gz CULQVRCETLAKHE-ZCFIWIBFSA-N 0 0 232.330 1.097 10 0 BDAERN N[C@@]1(C(=O)c2ccccc2Cl)CCOC1 ZINC000226468906 350434112 /nfs/dbraw/zinc/43/41/12/350434112.db2.gz VATURHXTWKUDMC-NSHDSACASA-N 0 0 225.675 1.641 10 0 BDAERN Cc1nn(C)c(C)c1[C@H](N)c1noc(C(C)C)n1 ZINC000036763868 180348835 /nfs/dbraw/zinc/34/88/35/180348835.db2.gz CSWGBXXGOIHSGG-JTQLQIEISA-N 0 0 249.318 1.591 10 0 BDAERN Cc1nn(C)c(N[C@@H](C)c2ccncc2)c1N ZINC000036749398 180360348 /nfs/dbraw/zinc/36/03/48/180360348.db2.gz ICMITEZXSPEDCT-QMMMGPOBSA-N 0 0 231.303 1.879 10 0 BDAERN Cc1nn(C)c(N)c1C(=O)c1ccccc1F ZINC000002010945 180354568 /nfs/dbraw/zinc/35/45/68/180354568.db2.gz LMBRFPRUZRLJAW-UHFFFAOYSA-N 0 0 233.246 1.681 10 0 BDAERN Cc1nn(C)c(NC[C@H]2CCCOC2)c1N ZINC000044981921 180357783 /nfs/dbraw/zinc/35/77/83/180357783.db2.gz WNVOBVKRVQFNPG-SECBINFHSA-N 0 0 224.308 1.149 10 0 BDAERN Cc1ccc2c(c1)cc(CO)c(=O)n2C ZINC000021177785 350439858 /nfs/dbraw/zinc/43/98/58/350439858.db2.gz JZVMVYFZLBZWIS-UHFFFAOYSA-N 0 0 203.241 1.339 10 0 BDAERN C[C@H]1CC[C@@]2(C1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226596300 350441496 /nfs/dbraw/zinc/44/14/96/350441496.db2.gz WWBHYLGJEKASPB-LKEWCRSYSA-N 0 0 201.291 1.292 10 0 BDAERN CCOc1c(Cl)cc(N)cc1C(N)=O ZINC000227026670 350473511 /nfs/dbraw/zinc/47/35/11/350473511.db2.gz UCDSYCYJDQZQQK-UHFFFAOYSA-N 0 0 214.652 1.420 10 0 BDAERN Cc1cccc2cc(CO)c(=O)n(C)c12 ZINC000409421985 350474035 /nfs/dbraw/zinc/47/40/35/350474035.db2.gz AVILGDFNPBCAMW-UHFFFAOYSA-N 0 0 203.241 1.339 10 0 BDAERN CCCN1c2ccccc2[C@@H](O)CS1(=O)=O ZINC000409422534 350475119 /nfs/dbraw/zinc/47/51/19/350475119.db2.gz HXHRAGYVQUAXOF-NSHDSACASA-N 0 0 241.312 1.280 10 0 BDAERN CCOC(=O)N1CCC[C@H](CO)CC1 ZINC000382402263 350509993 /nfs/dbraw/zinc/50/99/93/350509993.db2.gz QNUNATYBBAQZSE-VIFPVBQESA-N 0 0 201.266 1.237 10 0 BDAERN Cc1nn(C)cc1-c1nnc(Br)o1 ZINC000227441542 350496320 /nfs/dbraw/zinc/49/63/20/350496320.db2.gz PXCWNZNLMIJNMG-UHFFFAOYSA-N 0 0 243.064 1.541 10 0 BDAERN Cc1nn(CCc2ccccn2)c(C)c1N ZINC000037662403 180389210 /nfs/dbraw/zinc/38/92/10/180389210.db2.gz BGCKVDXYSNSINL-UHFFFAOYSA-N 0 0 216.288 1.720 10 0 BDAERN Cc1nnc(-c2nc(N)n[nH]2)n1C1CCCC1 ZINC000055170022 180395954 /nfs/dbraw/zinc/39/59/54/180395954.db2.gz CTTDJDFZXOCDFE-UHFFFAOYSA-N 0 0 233.279 1.069 10 0 BDAERN COC[C@H](C)C(=O)N1CC[C@@H]2OCCC[C@@H]2C1 ZINC000163559267 350526191 /nfs/dbraw/zinc/52/61/91/350526191.db2.gz QVXRNAWXCGZOBL-TUAOUCFPSA-N 0 0 241.331 1.296 10 0 BDAERN CCOC(=O)c1n[nH]nc1[C@H](C)[C@@H]1CCCO1 ZINC000725266563 538095938 /nfs/dbraw/zinc/09/59/38/538095938.db2.gz OIWXWMOJCOBTQB-SFYZADRCSA-N 0 0 239.275 1.264 10 0 BDAERN CC(=O)N1CCO[C@@H](c2ccccc2N)CC1 ZINC000616594018 350587040 /nfs/dbraw/zinc/58/70/40/350587040.db2.gz MWFCAVRECPZNQU-CYBMUJFWSA-N 0 0 234.299 1.579 10 0 BDAERN CC(=O)N1CCO[C@H](c2cccc(CO)c2)CC1 ZINC000616595284 350606905 /nfs/dbraw/zinc/60/69/05/350606905.db2.gz UTZUUFUAHQCZHL-AWEZNQCLSA-N 0 0 249.310 1.489 10 0 BDAERN CC(C)(C)[N@@H+]1CCOCC[C@H]1c1cnc[nH]1 ZINC000616597323 350649396 /nfs/dbraw/zinc/64/93/96/350649396.db2.gz GVZOXCOLVYBTSU-NSHDSACASA-N 0 0 223.320 1.972 10 0 BDAERN O[C@@H]1Cc2ccccc2N[C@@H]1[C@H]1CCCOC1 ZINC000725267422 538098119 /nfs/dbraw/zinc/09/81/19/538098119.db2.gz GEQJOWPQQIDVDU-IACUBPJLSA-N 0 0 233.311 1.811 10 0 BDAERN O[C@@H]1Cc2ccccc2N[C@H]1[C@H]1CCCOC1 ZINC000725267424 538098204 /nfs/dbraw/zinc/09/82/04/538098204.db2.gz GEQJOWPQQIDVDU-YUTCNCBUSA-N 0 0 233.311 1.811 10 0 BDAERN CCOCc1ccccc1-c1nn[nH]n1 ZINC000095175888 350656323 /nfs/dbraw/zinc/65/63/23/350656323.db2.gz KAEJWHNEUFHUCS-UHFFFAOYSA-N 0 0 204.233 1.403 10 0 BDAERN c1nnsc1NC1CCC2(CC1)OCCO2 ZINC000232292462 350657135 /nfs/dbraw/zinc/65/71/35/350657135.db2.gz IXELDEBWHHWYQP-UHFFFAOYSA-N 0 0 241.316 1.636 10 0 BDAERN CCOC(=O)c1cc2c([nH]1)[nH]ccc2=O ZINC000095920077 350666886 /nfs/dbraw/zinc/66/68/86/350666886.db2.gz ANAISIDYEODWEJ-UHFFFAOYSA-N 0 0 206.201 1.033 10 0 BDAERN C[C@@H](CO)CNc1nc(F)c(F)cc1F ZINC000235133373 350712133 /nfs/dbraw/zinc/71/21/33/350712133.db2.gz MYETXFFQAVXEAF-RXMQYKEDSA-N 0 0 220.194 1.539 10 0 BDAERN CCOc1nc(N)nc2sc(C)cc21 ZINC000233810089 350685325 /nfs/dbraw/zinc/68/53/25/350685325.db2.gz FMESFASUFMDTGU-UHFFFAOYSA-N 0 0 209.274 1.981 10 0 BDAERN C[C@@H]1COC[C@@H](C)N1C(=O)CCc1ccoc1 ZINC000177294658 365992284 /nfs/dbraw/zinc/99/22/84/365992284.db2.gz YZDYWPPWMNIBBY-GHMZBOCLSA-N 0 0 237.299 1.848 10 0 BDAERN C[C@H]1[C@@]2(CCS1(=O)=O)N[C@H](C)CCS2 ZINC000306674043 350821258 /nfs/dbraw/zinc/82/12/58/350821258.db2.gz PFBFIPKYWXNJBZ-VGMNWLOBSA-N 0 0 235.374 1.005 10 0 BDAERN CC(=O)[C@@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000063024129 350782520 /nfs/dbraw/zinc/78/25/20/350782520.db2.gz HDXKXAAGIHTZJJ-MRVPVSSYSA-N 0 0 226.297 1.783 10 0 BDAERN COc1cc(C)nc(NCC[C@@H]2CCCO2)n1 ZINC000122344964 362983319 /nfs/dbraw/zinc/98/33/19/362983319.db2.gz BIYDUBUOKPPCLS-JTQLQIEISA-N 0 0 237.303 1.775 10 0 BDAERN NC(=O)N1CCCC[C@H](c2cccc(CO)c2)C1 ZINC000616602487 350791525 /nfs/dbraw/zinc/79/15/25/350791525.db2.gz OBCIJSVGTFDTAK-ZDUSSCGKSA-N 0 0 248.326 1.827 10 0 BDAERN O=C1C[S@@](=O)c2cc(F)c(F)cc2N1 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373702376 /nfs/dbraw/zinc/70/23/76/373702376.db2.gz JMCNTLLXPRJBEH-UHFFFAOYSA-N 0 0 236.149 1.349 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)c1cccc(O)c1 ZINC000633866869 373825476 /nfs/dbraw/zinc/82/54/76/373825476.db2.gz FODJIKDCWKXINX-BXKDBHETSA-N 0 0 235.283 1.378 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)c1cccs1 ZINC000633866822 373825554 /nfs/dbraw/zinc/82/55/54/373825554.db2.gz CTTRNRYURQUDAX-RKDXNWHRSA-N 0 0 225.313 1.734 10 0 BDAERN COc1ccc(C(=O)N2CC[C@@H](O)C[C@H]2C)cc1 ZINC000633868131 373827156 /nfs/dbraw/zinc/82/71/56/373827156.db2.gz SAHXXBPUPWSAKH-ZYHUDNBSSA-N 0 0 249.310 1.681 10 0 BDAERN Cc1nscc1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633871203 373829543 /nfs/dbraw/zinc/82/95/43/373829543.db2.gz ZGPGIVWUDREGMZ-VXNVDRBHSA-N 0 0 240.328 1.437 10 0 BDAERN C[C@@H]1C[C@H](O)CCN1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 ZINC000633871869 373831175 /nfs/dbraw/zinc/83/11/75/373831175.db2.gz RQHNXNCOWWVAOZ-RKQHYHRCSA-N 0 0 249.354 1.961 10 0 BDAERN OCc1cccnc1N1CCSCC1 ZINC000040865045 373850477 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HTGRLTUYUSLPSV-ZETCQYMHSA-N 0 0 206.167 1.652 10 0 BDAERN COc1ccncc1[C@@H](N)C(F)(F)F ZINC000095761353 175376046 /nfs/dbraw/zinc/37/60/46/175376046.db2.gz MWDSSKPOOJIPAV-SSDOTTSWSA-N 0 0 206.167 1.652 10 0 BDAERN COc1cnc(-n2cc(C)nn2)c2[nH]ccc21 ZINC000089213105 175380693 /nfs/dbraw/zinc/38/06/93/175380693.db2.gz KYEAMASUCOVGFX-UHFFFAOYSA-N 0 0 229.243 1.461 10 0 BDAERN COc1nc(Cl)nc(NC2CC2)n1 ZINC000061513870 175392641 /nfs/dbraw/zinc/39/26/41/175392641.db2.gz NJOGUUYUOBHFTQ-UHFFFAOYSA-N 0 0 200.629 1.108 10 0 BDAERN COc1nc(Cl)nc(N[C@@H]2CCCOC2)n1 ZINC000071014266 175392818 /nfs/dbraw/zinc/39/28/18/175392818.db2.gz DLTCWAKPDJGKTJ-ZCFIWIBFSA-N 0 0 244.682 1.125 10 0 BDAERN COc1nc(N[C@@H](C)Cn2ccnc2)ccc1N ZINC000049234748 175395975 /nfs/dbraw/zinc/39/59/75/175395975.db2.gz DUNRLPFRAVYFET-VIFPVBQESA-N 0 0 247.302 1.370 10 0 BDAERN COc1nc(NCc2ccccc2)nc(OC)n1 ZINC000002011116 175396122 /nfs/dbraw/zinc/39/61/22/175396122.db2.gz DPHBQZAIYXDGKY-UHFFFAOYSA-N 0 0 246.270 1.501 10 0 BDAERN COc1nc(Oc2ccccc2)nc(OC)c1N ZINC000165383504 175396552 /nfs/dbraw/zinc/39/65/52/175396552.db2.gz FTBBXGPYCNJURK-UHFFFAOYSA-N 0 0 247.254 1.868 10 0 BDAERN CS(=O)(=O)CCNc1ccccc1Cl ZINC000037491729 175423558 /nfs/dbraw/zinc/42/35/58/175423558.db2.gz OHSZHPKRQUCLAU-UHFFFAOYSA-N 0 0 233.720 1.797 10 0 BDAERN CS(=O)(=O)CCNc1cccc(Cl)c1 ZINC000037491449 175423647 /nfs/dbraw/zinc/42/36/47/175423647.db2.gz VMYTUFBSHPGKKJ-UHFFFAOYSA-N 0 0 233.720 1.797 10 0 BDAERN CSCc1cccc(S(N)(=O)=O)c1 ZINC000073635899 175532282 /nfs/dbraw/zinc/53/22/82/175532282.db2.gz AWHMHLHBCGOZKH-UHFFFAOYSA-N 0 0 217.315 1.197 10 0 BDAERN CSc1cc(C(N)=O)c(OC2CC2)cn1 ZINC000095733548 175572252 /nfs/dbraw/zinc/57/22/52/175572252.db2.gz IVGIGCLGJXDIQF-UHFFFAOYSA-N 0 0 224.285 1.444 10 0 BDAERN CSc1cncc(N[C@H]2CCO[C@H]2C)n1 ZINC000132948806 175586069 /nfs/dbraw/zinc/58/60/69/175586069.db2.gz SQQPUPTZOGCINI-YUMQZZPRSA-N 0 0 225.317 1.788 10 0 BDAERN C[C@@H](C(=O)N1CC[C@@H](c2cnn(C)c2)C1)C1CC1 ZINC000178498946 175606922 /nfs/dbraw/zinc/60/69/22/175606922.db2.gz QGCIPLICDATFIQ-ZYHUDNBSSA-N 0 0 247.342 1.782 10 0 BDAERN C[C@@H](C(=O)NC1CCCC1)n1cc(N)cn1 ZINC000020420482 175611371 /nfs/dbraw/zinc/61/13/71/175611371.db2.gz RMYSZUWRHQWLIX-QMMMGPOBSA-N 0 0 222.292 1.085 10 0 BDAERN C[C@@H](C(=O)Nc1ccc(=O)[nH]c1)n1cccn1 ZINC000336679982 175620289 /nfs/dbraw/zinc/62/02/89/175620289.db2.gz DJQVQHXBMVAHGD-QMMMGPOBSA-N 0 0 232.243 1.183 10 0 BDAERN C[C@@H](N)C(=O)O[C@H]1CCCc2ccccc21 ZINC000042462873 175800924 /nfs/dbraw/zinc/80/09/24/175800924.db2.gz ABZAKMQPRZDRLJ-SKDRFNHKSA-N 0 0 219.284 1.954 10 0 BDAERN C[C@@H](Nc1ccc(F)c(C(N)=O)c1)c1cc[nH]n1 ZINC000037907634 175930582 /nfs/dbraw/zinc/93/05/82/175930582.db2.gz FZZSPDGIHIXZQL-SSDOTTSWSA-N 0 0 248.261 1.821 10 0 BDAERN C[C@@H](O)Cn1ccc(=O)c2ccccc21 ZINC000044419172 175990736 /nfs/dbraw/zinc/99/07/36/175990736.db2.gz RMEKYNBXZAFRKK-SECBINFHSA-N 0 0 203.241 1.382 10 0 BDAERN C[C@@H](Oc1ccc(N)cc1F)C(=O)N(C)C ZINC000037064854 176004870 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/nfs/dbraw/zinc/02/29/67/176022967.db2.gz QFHVKHICVMKZFZ-WPRPVWTQSA-N 0 0 203.245 1.873 10 0 BDAERN C[C@@H](c1cccnc1)N(C)C(=O)c1nccn1C ZINC000215174290 176029399 /nfs/dbraw/zinc/02/93/99/176029399.db2.gz UDDKQNUJSNBCDV-JTQLQIEISA-N 0 0 244.298 1.648 10 0 BDAERN C[C@@H]1CC(=O)N(c2cccc3c2CCCN3)C1=O ZINC000038051917 176048947 /nfs/dbraw/zinc/04/89/47/176048947.db2.gz HRGUFQWCHNHKCJ-SECBINFHSA-N 0 0 244.294 1.944 10 0 BDAERN C[C@@H]1CCCC[C@@]1(C(=O)[O-])[NH+]1CCOCC1 ZINC000037358644 176083743 /nfs/dbraw/zinc/08/37/43/176083743.db2.gz QZDOETRKDXBESU-ZYHUDNBSSA-N 0 0 227.304 1.352 10 0 BDAERN C[C@@H]1CCCN1C(=O)COc1ccccc1N ZINC000037909631 176105359 /nfs/dbraw/zinc/10/53/59/176105359.db2.gz ICXFCFNUWWCCPE-SNVBAGLBSA-N 0 0 234.299 1.659 10 0 BDAERN C[C@@H](O)C(C)(C)NC(=O)[C@H]1CCC[C@H]1C ZINC000300214984 176125814 /nfs/dbraw/zinc/12/58/14/176125814.db2.gz DEYVRAYJVJUFJD-BBBLOLIVSA-N 0 0 213.321 1.698 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@@](C)(O)C1CC1 ZINC000336694404 176126750 /nfs/dbraw/zinc/12/67/50/176126750.db2.gz YBLKVNOPNXGKCA-SUZMYJTESA-N 0 0 225.332 1.700 10 0 BDAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@H]1CC[C@@H](O)C1 ZINC000300362015 176126840 /nfs/dbraw/zinc/12/68/40/176126840.db2.gz BXMXRVGACSGUFJ-KXNHARMFSA-N 0 0 225.332 1.700 10 0 BDAERN C[C@@H]1CCC[C@H](Oc2nccnc2C(=N)N)C1 ZINC000054380735 176146098 /nfs/dbraw/zinc/14/60/98/176146098.db2.gz GDGJROWKNNFHTO-BDAKNGLRSA-N 0 0 234.303 1.718 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N1CCC[C@](C)(O)C1 ZINC000300215126 176146853 /nfs/dbraw/zinc/14/68/53/176146853.db2.gz LBVAOHHJRLDFAW-WZRBSPASSA-N 0 0 225.332 1.796 10 0 BDAERN C[C@@H]1CCC[C@H]1C(=O)N(C)Cc1cc[nH]n1 ZINC000336560140 176146873 /nfs/dbraw/zinc/14/68/73/176146873.db2.gz ITHLBTMXAQATMG-MWLCHTKSSA-N 0 0 221.304 1.804 10 0 BDAERN C[C@@H]1CCC[C@](CO)(NC(=O)c2ccco2)C1 ZINC000053104294 176152440 /nfs/dbraw/zinc/15/24/40/176152440.db2.gz UEZLHIVOAAUHAR-MFKMUULPSA-N 0 0 237.299 1.951 10 0 BDAERN C[C@@H]1CCN(C(=O)c2cnn3ccncc23)C1 ZINC000329461886 176165175 /nfs/dbraw/zinc/16/51/75/176165175.db2.gz SYMJTSPUWQRJEF-SECBINFHSA-N 0 0 230.271 1.211 10 0 BDAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H](CO)c1ccccc1 ZINC000226521367 176191134 /nfs/dbraw/zinc/19/11/34/176191134.db2.gz NPMSEZNJENVSNJ-RTXFEEFZSA-N 0 0 249.310 1.261 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2cccnc2)O1 ZINC000123034149 176194765 /nfs/dbraw/zinc/19/47/65/176194765.db2.gz WDSFPFILJFEURF-PWSUYJOCSA-N 0 0 234.299 1.608 10 0 BDAERN C[C@@H]1CC[C@@H](C(=O)NC[C@@H]2CCCS2)O1 ZINC000124563756 176195386 /nfs/dbraw/zinc/19/53/86/176195386.db2.gz NQCXMPVKYDRKCG-UTLUCORTSA-N 0 0 229.345 1.566 10 0 BDAERN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C ZINC000082666557 176252945 /nfs/dbraw/zinc/25/29/45/176252945.db2.gz IRQAVHKOEKPMFB-SECBINFHSA-N 0 0 214.309 1.557 10 0 BDAERN C[C@@H]1CN(C(=O)Nc2cnns2)C[C@@H](C)O1 ZINC000190779028 176253126 /nfs/dbraw/zinc/25/31/26/176253126.db2.gz PFPLMRGXHFBRIK-RNFRBKRXSA-N 0 0 242.304 1.179 10 0 BDAERN C[C@@H]1CN(C(=O)[C@H](O)c2ccccc2)C[C@@H](C)O1 ZINC000072840361 176257517 /nfs/dbraw/zinc/25/75/17/176257517.db2.gz GMMZUAKVLZUAHV-NQBHXWOUSA-N 0 0 249.310 1.356 10 0 BDAERN C[C@@H]1CN(C(=O)c2cccc(F)n2)C[C@@H](C)O1 ZINC000131062656 176262123 /nfs/dbraw/zinc/26/21/23/176262123.db2.gz FBHJZGPSQMXIHY-RKDXNWHRSA-N 0 0 238.262 1.470 10 0 BDAERN C[C@@H]1CN(Cc2ccc(O)c(N)c2)[C@H](C)CO1 ZINC000035782535 176305260 /nfs/dbraw/zinc/30/52/60/176305260.db2.gz YWOAUGPGEGKQJL-NXEZZACHSA-N 0 0 236.315 1.584 10 0 BDAERN C[C@@H]1COCC[C@H]1C(=O)N1CC(=O)CC1(C)C ZINC000334924009 176343032 /nfs/dbraw/zinc/34/30/32/176343032.db2.gz SRLMVNAOKFPXSW-MWLCHTKSSA-N 0 0 239.315 1.239 10 0 BDAERN C[C@@H]1C[C@@H]1C(=O)N(C)c1ccccc1N ZINC000050014589 176384124 /nfs/dbraw/zinc/38/41/24/176384124.db2.gz VFJJEJDQEKXAGH-BDAKNGLRSA-N 0 0 204.273 1.888 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)Cc1noc2ccccc12 ZINC000075525457 176399986 /nfs/dbraw/zinc/39/99/86/176399986.db2.gz TZAZIHKORKTUDM-SCZZXKLOSA-N 0 0 230.267 1.895 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)Nc1cccc(N)c1 ZINC000052295210 176401766 /nfs/dbraw/zinc/40/17/66/176401766.db2.gz UJWCBSSKVVYYOP-XCBNKYQSSA-N 0 0 205.261 1.799 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1OCCc2ccccc21 ZINC000132634976 176402698 /nfs/dbraw/zinc/40/26/98/176402698.db2.gz TXKZRCSALOEECT-ICCXJUOJSA-N 0 0 231.295 1.825 10 0 BDAERN C[C@@H]1C[C@@H]1NC(=O)c1cccnc1Cl ZINC000052288363 176404313 /nfs/dbraw/zinc/40/43/13/176404313.db2.gz UZTQBWQTKXVXHR-SVRRBLITSA-N 0 0 210.664 1.873 10 0 BDAERN C[C@@H]1C[C@@H]1c1nnc2ccc(Cl)nn21 ZINC000036903744 176408414 /nfs/dbraw/zinc/40/84/14/176408414.db2.gz WQUSSIHFEIQPRI-RITPCOANSA-N 0 0 208.652 1.901 10 0 BDAERN C[C@H](C(=O)N[C@@H]1CCC(=O)N[C@H]1C)C(C)(F)F ZINC000352926756 176456139 /nfs/dbraw/zinc/45/61/39/176456139.db2.gz RCBLAJZEOOHFDN-GJMOJQLCSA-N 0 0 248.273 1.061 10 0 BDAERN C[C@@H](C(=O)N[C@@H]1CCC(=O)N[C@H]1C)C(C)(F)F ZINC000352926751 176456162 /nfs/dbraw/zinc/45/61/62/176456162.db2.gz RCBLAJZEOOHFDN-BIIVOSGPSA-N 0 0 248.273 1.061 10 0 BDAERN C[C@@H]1OCC[C@@H]1Nc1noc(C(C)(C)C)n1 ZINC000302169174 176474326 /nfs/dbraw/zinc/47/43/26/176474326.db2.gz TVVMUSXKBYGADX-YUMQZZPRSA-N 0 0 225.292 1.956 10 0 BDAERN C[C@@H]1OCC[C@H]1NS(=O)(=O)CCC(C)(C)C ZINC000121387922 176481083 /nfs/dbraw/zinc/48/10/83/176481083.db2.gz OCTJEZXXMSECST-VHSXEESVSA-N 0 0 249.376 1.519 10 0 BDAERN C[C@@H]1[C@@H](O)CCCN1C(=O)NC1CCC1 ZINC000336234908 176497421 /nfs/dbraw/zinc/49/74/21/176497421.db2.gz ZQZWLTCINNFOHE-SCZZXKLOSA-N 0 0 212.293 1.094 10 0 BDAERN C[C@@]([NH3+])(CCOc1cc(F)cc(F)c1)C(=O)[O-] ZINC000054933963 176511814 /nfs/dbraw/zinc/51/18/14/176511814.db2.gz ILFKZHBOIFIVTD-LLVKDONJSA-N 0 0 245.225 1.536 10 0 BDAERN C[C@@]([NH2+]C1CCCC1)(C(=O)[O-])c1ccccn1 ZINC000037968770 176513115 /nfs/dbraw/zinc/51/31/15/176513115.db2.gz MCIIWSBLOWGYNR-ZDUSSCGKSA-N 0 0 234.299 1.914 10 0 BDAERN C[C@H](CNC(=O)[C@H]1CNC(=O)C1)c1ccccc1 ZINC000110345702 176676274 /nfs/dbraw/zinc/67/62/74/176676274.db2.gz MIEDOTOOPOWRHP-ZYHUDNBSSA-N 0 0 246.310 1.042 10 0 BDAERN C[C@H](CO)NC(=O)c1c(N)cccc1Cl ZINC000082514912 176704233 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