smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)N(C)c2ccc(N)cc2)s1 ZINC000034939032 178380819 /nfs/dbraw/zinc/38/08/19/178380819.db2.gz VHBHKIVEEXIAAK-UHFFFAOYSA-N 0 0 246.335 2.915 10 10 BFCERN CC[C@@H](C(=O)c1ccc(O)c(O)c1)C(C)C ZINC000001996957 342714230 /nfs/dbraw/zinc/71/42/30/342714230.db2.gz VPPGKTFYMWNQDC-SNVBAGLBSA-N 0 0 222.284 2.963 10 10 BFCERN Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12 ZINC000005934982 342771836 /nfs/dbraw/zinc/77/18/36/342771836.db2.gz RFGXJQLQGRJKMD-UHFFFAOYSA-N 0 0 239.234 2.878 10 10 BFCERN CC(C)C[C@@H](C)N(C)C(=O)Cc1ccc(N)cc1 ZINC000037807263 187260558 /nfs/dbraw/zinc/26/05/58/187260558.db2.gz WHSYCELWUXJBQA-GFCCVEGCSA-N 0 0 248.370 2.704 10 10 BFCERN CC(C)[C@@H]1CCCN1c1ccc(N)cc1 ZINC000082380120 187265389 /nfs/dbraw/zinc/26/53/89/187265389.db2.gz SMSUHOJIPPDREJ-ZDUSSCGKSA-N 0 0 204.317 2.894 10 10 BFCERN Nc1ccc(N2CC[C@H](C(F)(F)F)C2)cc1 ZINC000304397429 343796898 /nfs/dbraw/zinc/79/68/98/343796898.db2.gz MDPACXBKVLKQNF-QMMMGPOBSA-N 0 0 230.233 2.657 10 10 BFCERN Cc1nn2ccn(CC3CC3)c2c1CN=[N+]=[N-] ZINC000409439990 343853868 /nfs/dbraw/zinc/85/38/68/343853868.db2.gz UWYKZKVFQVLGKR-UHFFFAOYSA-N 0 0 230.275 2.665 10 10 BFCERN CSc1ccc(O)c([C@@H]2CCC[NH2+]2)c1 ZINC000072201993 187276192 /nfs/dbraw/zinc/27/61/92/187276192.db2.gz OPOSAVIKAUXUHX-JTQLQIEISA-N 0 0 209.314 2.539 10 10 BFCERN C[C@@H]1SCC[C@H]1Nc1ccccc1N ZINC000307493552 343937546 /nfs/dbraw/zinc/93/75/46/343937546.db2.gz AQYQJBZCYWRDIV-WCBMZHEXSA-N 0 0 208.330 2.575 10 10 BFCERN Cc1ccc2c(c1)C(=O)C1=CCC=C[C@H]1C2=O ZINC000105904330 178944344 /nfs/dbraw/zinc/94/43/44/178944344.db2.gz MVAHBZKKQANYBZ-GHMZBOCLSA-N 0 0 224.259 2.732 10 10 BFCERN C[C@@H]1C[C@@H]1Cn1ccc2cc(N)ccc21 ZINC000722661863 537928405 /nfs/dbraw/zinc/92/84/05/537928405.db2.gz ANVNRYWVXXOMDY-MWLCHTKSSA-N 0 0 200.285 2.880 10 10 BFCERN C[C@@H]1C[C@H]1Cn1ccc2cc(N)ccc21 ZINC000722661860 537930148 /nfs/dbraw/zinc/93/01/48/537930148.db2.gz ANVNRYWVXXOMDY-KOLCDFICSA-N 0 0 200.285 2.880 10 10 BFCERN Cc1cccc(NCc2ccc(O)c(O)c2O)c1 ZINC000083373609 179150843 /nfs/dbraw/zinc/15/08/43/179150843.db2.gz RIZYMQDIGDMMNS-UHFFFAOYSA-N 0 0 245.278 2.724 10 10 BFCERN Oc1cc(/C=C\c2ccccc2)cc(O)c1O ZINC000014652555 362919757 /nfs/dbraw/zinc/91/97/57/362919757.db2.gz IYWFOPPYQUEKHN-SREVYHEPSA-N 0 0 228.247 2.974 10 10 BFCERN Nc1ccc(Oc2cc(F)ccc2F)nc1 ZINC000070819597 350063288 /nfs/dbraw/zinc/06/32/88/350063288.db2.gz VUVYAABFTKKTLO-UHFFFAOYSA-N 0 0 222.194 2.734 10 10 BFCERN OCc1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000616680926 351248522 /nfs/dbraw/zinc/24/85/22/351248522.db2.gz QPUHWCAESQOHPC-OAHLLOKOSA-N 0 0 240.306 2.758 10 10 BFCERN CCC[C@@H](NO)c1cc(Cl)ccc1O ZINC000308380745 355384012 /nfs/dbraw/zinc/38/40/12/355384012.db2.gz UAMYKKZLAPEKJA-SECBINFHSA-N 0 0 215.680 2.866 10 10 BFCERN [NH3+][C@H](CF)c1c([O-])cc(Cl)cc1Cl ZINC000238683554 361178893 /nfs/dbraw/zinc/17/88/93/361178893.db2.gz VTCUTFZSOMRVAL-ZCFIWIBFSA-N 0 0 224.062 2.668 10 10 BFCERN Nc1ccc(COCc2ccco2)cc1 ZINC000022173528 181706981 /nfs/dbraw/zinc/70/69/81/181706981.db2.gz XQDDSPSNYNSOHD-UHFFFAOYSA-N 0 0 203.241 2.579 10 10 BFCERN Nc1cccc(Cl)c1NC1CCOCC1 ZINC000036319222 181744736 /nfs/dbraw/zinc/74/47/36/181744736.db2.gz XQGWSTLZZPKWEW-UHFFFAOYSA-N 0 0 226.707 2.513 10 10 BFCERN Nc1n[nH]c(N)c1N=Nc1cccc(Cl)c1 ZINC000255994153 181772877 /nfs/dbraw/zinc/77/28/77/181772877.db2.gz PFILEHJRVJXGIF-UHFFFAOYSA-N 0 0 236.666 2.643 10 10 BFCERN Nc1ccc(Sc2nccs2)cc1 ZINC000041663867 374171239 /nfs/dbraw/zinc/17/12/39/374171239.db2.gz ROWALXOGIMWXRB-UHFFFAOYSA-N 0 0 208.311 2.877 10 10 BFCERN O=C1c2ccccc2C(=O)c2c(F)c(F)ccc21 ZINC000067792709 182845431 /nfs/dbraw/zinc/84/54/31/182845431.db2.gz RGALIJDPFBKIGO-UHFFFAOYSA-N 0 0 244.196 2.740 10 10 BFCERN OCc1ccc(NCc2cc(F)ccc2O)cc1 ZINC000083376627 183166430 /nfs/dbraw/zinc/16/64/30/183166430.db2.gz COBZJDALSOQVIQ-UHFFFAOYSA-N 0 0 247.269 2.636 10 10 BFCERN Oc1ccc(CNc2ccccc2)c(O)c1 ZINC000019879282 183271562 /nfs/dbraw/zinc/27/15/62/183271562.db2.gz LWARUXUYTYBUCI-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN Oc1cccc(NCc2cccc(F)c2O)c1 ZINC000083359524 183292948 /nfs/dbraw/zinc/29/29/48/183292948.db2.gz HWMLIRUECAJVEO-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccccc1C1=NN[C@H](c2cccs2)C1 ZINC000038183362 183301894 /nfs/dbraw/zinc/30/18/94/183301894.db2.gz BGBMZVHVKBRGNI-NSHDSACASA-N 0 0 244.319 2.892 10 10 BFCERN Nc1ccc(Oc2ccnc3cc[nH]c32)cc1 ZINC000089221113 383949586 /nfs/dbraw/zinc/94/95/86/383949586.db2.gz FPOKTTIOQCGKPQ-UHFFFAOYSA-N 0 0 225.251 2.937 10 10 BFCERN Nc1ccc(-n2ncc3ccccc32)cc1 ZINC000050523788 384633134 /nfs/dbraw/zinc/63/31/34/384633134.db2.gz AQQPNMUWIKGWGI-UHFFFAOYSA-N 0 0 209.252 2.608 10 10 BFCERN CC[C@@H](CSC)[NH2+]Cc1cccc(F)c1[O-] ZINC000163180982 384760520 /nfs/dbraw/zinc/76/05/20/384760520.db2.gz MEBLVHNSUXIZKI-JTQLQIEISA-N 0 0 243.347 2.763 10 10 BFCERN Cc1ccc(NC(=O)Nc2ccc(N)cc2)cn1 ZINC000164908656 385328375 /nfs/dbraw/zinc/32/83/75/385328375.db2.gz FVDGTJBFBHGIDD-UHFFFAOYSA-N 0 0 242.282 2.616 10 10 BFCERN c1ccc2c(c1)NC[C@H](c1cccnc1)N2 ZINC000616681602 386264229 /nfs/dbraw/zinc/26/42/29/386264229.db2.gz ZLJYJORUHSHYIE-CYBMUJFWSA-N 0 0 211.268 2.660 10 10 BFCERN C[NH2+][C@@H](C)c1cc(Br)c(F)cc1[O-] ZINC000307566733 386723721 /nfs/dbraw/zinc/72/37/21/386723721.db2.gz DDARHAUPYPWTFC-YFKPBYRVSA-N 0 0 248.095 2.574 10 10 BFCERN CC[C@H]([NH2+][C@H]1C[C@H]1C)c1ccc(F)cc1[O-] ZINC000286193225 387317826 /nfs/dbraw/zinc/31/78/26/387317826.db2.gz RJOWPNXYGFXSAA-ZHAHWJHGSA-N 0 0 223.291 2.980 10 10 BFCERN Nc1ccc(N2CCCCC2=S)cc1 ZINC000038860034 132337522 /nfs/dbraw/zinc/33/75/22/132337522.db2.gz LGOFAAUEIRXHAV-UHFFFAOYSA-N 0 0 206.314 2.587 10 10 BFCERN CC1(C)CCN(c2ccc(N)cc2)CC1 ZINC000061819232 132387134 /nfs/dbraw/zinc/38/71/34/132387134.db2.gz FKMPILJUBRJOKD-UHFFFAOYSA-N 0 0 204.317 2.895 10 10 BFCERN CCC(=O)C(=O)c1ccc(Br)cc1 ZINC000057533573 168196457 /nfs/dbraw/zinc/19/64/57/168196457.db2.gz NGGRCKUTXVCDCP-UHFFFAOYSA-N 0 0 241.084 2.611 10 10 BFCERN CC[C@@H](Nc1cn[nH]c1)c1ccccc1O ZINC000035763825 170916507 /nfs/dbraw/zinc/91/65/07/170916507.db2.gz LAFVTNNDGUJHKH-LLVKDONJSA-N 0 0 217.272 2.679 10 10 BFCERN CO[C@@H]1CCC[C@H]1Nc1c(N)cccc1Cl ZINC000050368704 174754077 /nfs/dbraw/zinc/75/40/77/174754077.db2.gz IRNDOVHWEVGPTE-GHMZBOCLSA-N 0 0 240.734 2.902 10 10 BFCERN COc1cccc(CNc2ccc(O)cc2)c1O ZINC000037132086 175269207 /nfs/dbraw/zinc/26/92/07/175269207.db2.gz ZGENXXFXUYOJPN-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)C1CCC1 ZINC000038089456 176024508 /nfs/dbraw/zinc/02/45/08/176024508.db2.gz BMIYVCXRIDFKHI-JTQLQIEISA-N 0 0 233.311 2.712 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)c1ccoc1 ZINC000038089398 176024566 /nfs/dbraw/zinc/02/45/66/176024566.db2.gz OAWJKSYLBCSKBU-JTQLQIEISA-N 0 0 245.278 2.818 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)C(C)(C)C ZINC000038089406 176025193 /nfs/dbraw/zinc/02/51/93/176025193.db2.gz PDONUHILSLEFOF-JTQLQIEISA-N 0 0 235.327 2.958 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@H]1C[C@H]1C ZINC000038089474 176025614 /nfs/dbraw/zinc/02/56/14/176025614.db2.gz JXVTYMOYRUUIGA-SCVCMEIPSA-N 0 0 233.311 2.568 10 10 BFCERN C[C@H](c1ccccc1O)N(C)C(=O)c1ccco1 ZINC000038089427 177042449 /nfs/dbraw/zinc/04/24/49/177042449.db2.gz IQFUBPRAQSWNNV-SNVBAGLBSA-N 0 0 245.278 2.818 10 10 BFCERN C[C@H]1CCCCN1C(=O)CCc1ccc(N)cc1 ZINC000037222699 177072028 /nfs/dbraw/zinc/07/20/28/177072028.db2.gz WIWZGKIEAYDIHU-LBPRGKRZSA-N 0 0 246.354 2.602 10 10 BFCERN Cc1ccoc1CSc1ncc(N)s1 ZINC000757163883 582544938 /nfs/dbraw/zinc/54/49/38/582544938.db2.gz FCQKXAVBVBEDRQ-UHFFFAOYSA-N 0 0 226.326 2.919 10 10 BFCERN CN1CCCc2cc([C@@H](N)C(F)(F)F)ccc21 ZINC000068812417 536397225 /nfs/dbraw/zinc/39/72/25/536397225.db2.gz GWBAWLDBTKEPAD-LLVKDONJSA-N 0 0 244.260 2.631 10 10 BFCERN C[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(F)cc(F)c1[O-] ZINC000134918527 591959253 /nfs/dbraw/zinc/95/92/53/591959253.db2.gz JGPFITDUZWILMQ-PTZCXBDSSA-N 0 0 227.254 2.729 10 10 BFCERN CCC[C@@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000095781159 635491374 /nfs/dbraw/zinc/49/13/74/635491374.db2.gz NSRIHQMSPKSPMN-SECBINFHSA-N 0 0 217.671 2.985 10 10 BFCERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])C1(C)CC1 ZINC000309660085 632627493 /nfs/dbraw/zinc/62/74/93/632627493.db2.gz ASMIMQUBOYKJNF-VIFPVBQESA-N 0 0 223.291 2.810 10 10 BFCERN CCC[C@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000095769923 636052493 /nfs/dbraw/zinc/05/24/93/636052493.db2.gz NSRIHQMSPKSPMN-VIFPVBQESA-N 0 0 217.671 2.985 10 10 BFCERN CC1(C)C[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000226608028 640778986 /nfs/dbraw/zinc/77/89/86/640778986.db2.gz AHWSLDDZGVMJBV-SNVBAGLBSA-N 0 0 223.291 2.667 10 10 BFCERN Cc1cnc([C@@H](C)NCc2cccc(C)c2O)o1 ZINC000227556078 640841674 /nfs/dbraw/zinc/84/16/74/640841674.db2.gz QTLAUOPYVMWGNI-LLVKDONJSA-N 0 0 246.310 2.848 10 10 BFCERN C[C@H]1C[C@H]1[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000190951970 641896465 /nfs/dbraw/zinc/89/64/65/641896465.db2.gz KZHRPKMYJIFSPR-IMTBSYHQSA-N 0 0 229.682 2.683 10 10 BFCERN CC(C)[C@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000238170904 642794106 /nfs/dbraw/zinc/79/41/06/642794106.db2.gz XJCZVJFLXDAOQV-JTQLQIEISA-N 0 0 217.671 2.841 10 10 BFCERN CC(C)[C@@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000238170581 642794412 /nfs/dbraw/zinc/79/44/12/642794412.db2.gz XJCZVJFLXDAOQV-SNVBAGLBSA-N 0 0 217.671 2.841 10 10 BFCERN CCCc1c(N)n[nH]c1-c1ccoc1C ZINC000086314521 643984713 /nfs/dbraw/zinc/98/47/13/643984713.db2.gz GTNSHINRYKIVML-UHFFFAOYSA-N 0 0 205.261 2.513 10 10 BFCERN CC(C)(C)[C@H](O)CSc1nccs1 ZINC000379356080 711799968 /nfs/dbraw/zinc/79/99/68/711799968.db2.gz NEHTVYNFGCSBIL-SSDOTTSWSA-N 0 0 217.359 2.642 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CCC1(F)CCC1 ZINC000702506944 712053374 /nfs/dbraw/zinc/05/33/74/712053374.db2.gz RZEWZOGXTXUCKD-UHFFFAOYSA-N 0 0 241.281 2.903 10 10 BFCERN CCC[C@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708440400 712194688 /nfs/dbraw/zinc/19/46/88/712194688.db2.gz AGVIJKRYSTZGAT-UFBFGSQYSA-N 0 0 241.281 2.949 10 10 BFCERN Cc1cc(Nc2ccc(N)cn2)ccc1F ZINC000008549163 178191761 /nfs/dbraw/zinc/19/17/61/178191761.db2.gz XFLDNHGENUWTOR-UHFFFAOYSA-N 0 0 217.247 2.855 10 10 BFCERN CCC(CC)[NH2+]Cc1cccc(F)c1[O-] ZINC000165146870 168390385 /nfs/dbraw/zinc/39/03/85/168390385.db2.gz URDZXZHOJFUUFQ-UHFFFAOYSA-N 0 0 211.280 2.810 10 10 BFCERN Nc1ccc(NCC=C(Cl)Cl)cc1 ZINC000407261377 342911164 /nfs/dbraw/zinc/91/11/64/342911164.db2.gz ICTBDCNFWCWEGM-UHFFFAOYSA-N 0 0 217.099 3.000 10 10 BFCERN Fc1cccc(Sc2nccs2)n1 ZINC000040712475 343408555 /nfs/dbraw/zinc/40/85/55/343408555.db2.gz MLDOZCPKTYKDAV-UHFFFAOYSA-N 0 0 212.274 2.828 10 10 BFCERN [O-]c1c(F)ccc(C(F)(F)F)c1[C@@H]1CC[NH2+]1 ZINC000309500580 343621304 /nfs/dbraw/zinc/62/13/04/343621304.db2.gz MVQOJAUIFBWKNR-ZETCQYMHSA-N 0 0 235.180 2.585 10 10 BFCERN CCc1[nH]nc(C2CCOCC2)c1CN=[N+]=[N-] ZINC000409440955 343854667 /nfs/dbraw/zinc/85/46/67/343854667.db2.gz OSIFNJZGKCFPQT-UHFFFAOYSA-N 0 0 235.291 2.676 10 10 BFCERN Cn1ccn2nc(C3CCC3)c(CN=[N+]=[N-])c12 ZINC000409439343 343846765 /nfs/dbraw/zinc/84/67/65/343846765.db2.gz QZVAQMDRVLWHES-UHFFFAOYSA-N 0 0 230.275 2.751 10 10 BFCERN [N-]=[N+]=NCc1cc(-c2cccs2)n[nH]1 ZINC000409443753 343862915 /nfs/dbraw/zinc/86/29/15/343862915.db2.gz SXNZXKSQJQCUBE-UHFFFAOYSA-N 0 0 205.246 2.949 10 10 BFCERN COC(=O)CCCCCc1ccc(N)cc1 ZINC000309197463 344123837 /nfs/dbraw/zinc/12/38/37/344123837.db2.gz VBZSLZJSQODQRY-UHFFFAOYSA-N 0 0 221.300 2.545 10 10 BFCERN [O-]c1cc(F)c(F)c(F)c1[C@H]1CCCC[NH2+]1 ZINC000309380650 347045446 /nfs/dbraw/zinc/04/54/46/347045446.db2.gz JQFLNKIKFMWVFP-SSDOTTSWSA-N 0 0 231.217 2.624 10 10 BFCERN COc1ccc(N(C)C)c(OC(F)(F)F)c1 ZINC000396120038 344608458 /nfs/dbraw/zinc/60/84/58/344608458.db2.gz RFMXHXKIZYBULZ-UHFFFAOYSA-N 0 0 235.205 2.660 10 10 BFCERN O=Cc1cccnc1Sc1nccs1 ZINC000236409443 346236709 /nfs/dbraw/zinc/23/67/09/346236709.db2.gz DAKDQFJTZJHGPH-UHFFFAOYSA-N 0 0 222.294 2.502 10 10 BFCERN Cc1n[nH]c(C)c1N[C@@H](C)c1cc(O)ccc1O ZINC000036736007 179829781 /nfs/dbraw/zinc/82/97/81/179829781.db2.gz RAYWVQZDWQTNAF-ZETCQYMHSA-N 0 0 247.298 2.611 10 10 BFCERN CC(C)N(Cc1ccc(N)cc1)C(=O)[C@@H]1C[C@@H]1C ZINC000035064755 188285263 /nfs/dbraw/zinc/28/52/63/188285263.db2.gz HOUDQGBJXLGWGZ-SMDDNHRTSA-N 0 0 246.354 2.662 10 10 BFCERN [O-]c1c(F)cc(Cl)cc1[C@@H]1CCC[NH2+]1 ZINC000072202118 188307084 /nfs/dbraw/zinc/30/70/84/188307084.db2.gz BFEQILRHKIUSIF-VIFPVBQESA-N 0 0 215.655 2.609 10 10 BFCERN Nc1[nH]c(=O)sc1N=Nc1ccccc1 ZINC000035576021 181207454 /nfs/dbraw/zinc/20/74/54/181207454.db2.gz RYZANGRAPIKWMV-POSNJMFHSA-N 0 0 220.257 2.530 10 10 BFCERN Nc1ccc(NC2(c3ccccn3)CC2)cc1 ZINC000584615027 358279360 /nfs/dbraw/zinc/27/93/60/358279360.db2.gz WANZXWYUWUHYSI-UHFFFAOYSA-N 0 0 225.295 2.765 10 10 BFCERN Nc1ccc(CCn2ncc3ccccc32)cc1 ZINC000050523980 181705520 /nfs/dbraw/zinc/70/55/20/181705520.db2.gz YMFFOSIUOGFBIC-UHFFFAOYSA-N 0 0 237.306 2.861 10 10 BFCERN Nc1ccc(COc2ccc(Cl)cn2)cc1 ZINC000036984724 181707231 /nfs/dbraw/zinc/70/72/31/181707231.db2.gz HKBYBGQJHNIWIA-UHFFFAOYSA-N 0 0 234.686 2.896 10 10 BFCERN Cc1csc(Sc2ncc(N)s2)n1 ZINC000226767735 371741718 /nfs/dbraw/zinc/74/17/18/371741718.db2.gz SZZYFHXJDRBKLS-UHFFFAOYSA-N 0 0 229.355 2.641 10 10 BFCERN CCCN(C(=O)Nc1ccc(N)cc1)C(C)C ZINC000035408141 169043526 /nfs/dbraw/zinc/04/35/26/169043526.db2.gz BHEJTTDTDSPANH-UHFFFAOYSA-N 0 0 235.331 2.921 10 10 BFCERN Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1O ZINC000001646740 183266513 /nfs/dbraw/zinc/26/65/13/183266513.db2.gz DZYRGJKHEGXOCR-OWOJBTEDSA-N 0 0 244.246 2.679 10 10 biogenic,in-vitro BFCERN Oc1ccc(Oc2ccc(O)c(O)c2)cc1 ZINC000039098021 183277248 /nfs/dbraw/zinc/27/72/48/183277248.db2.gz GNGDTFXLBUESIF-UHFFFAOYSA-N 0 0 218.208 2.596 10 10 BFCERN O=C1C=CSC1c1nc(-c2ccncc2)no1 ZINC000104414417 183305603 /nfs/dbraw/zinc/30/56/03/183305603.db2.gz ICVIHDORSOMBGP-UHFFFAOYSA-N 0 0 245.263 2.566 10 10 BFCERN Oc1ccccc1CNOCc1ccccc1 ZINC000083070250 183303132 /nfs/dbraw/zinc/30/31/32/183303132.db2.gz YDDDQNPXWDLQFR-UHFFFAOYSA-N 0 0 229.279 2.614 10 10 BFCERN O=C1C=CSC1c1nc(-c2ccccn2)no1 ZINC000104409926 183304864 /nfs/dbraw/zinc/30/48/64/183304864.db2.gz WIAJESMZZCOVPZ-UHFFFAOYSA-N 0 0 245.263 2.566 10 10 BFCERN CCCS[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019870065 169340856 /nfs/dbraw/zinc/34/08/56/169340856.db2.gz SEDDKRZUMODDNV-VIFPVBQESA-N 0 0 238.356 2.739 10 10 BFCERN CCCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000083346648 384297549 /nfs/dbraw/zinc/29/75/49/384297549.db2.gz QSOLLHOGEROGLW-UHFFFAOYSA-N 0 0 211.280 2.811 10 10 BFCERN COC(=O)C(=Cc1cccc(F)c1F)N=[N+]=[N-] ZINC000100475196 384643504 /nfs/dbraw/zinc/64/35/04/384643504.db2.gz ZCFHCJJCQQTOAW-YVMONPNESA-N 0 0 239.181 2.789 10 10 BFCERN Oc1ccc(Cl)c(Br)c1O ZINC000575676796 387359292 /nfs/dbraw/zinc/35/92/92/387359292.db2.gz WVRXAOPMUHHEGO-UHFFFAOYSA-N 0 0 223.453 2.514 10 10 BFCERN CC(C)NC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089792 167067243 /nfs/dbraw/zinc/06/72/43/167067243.db2.gz WPUPBFOXBGUGCY-JTQLQIEISA-N 0 0 236.315 2.503 10 10 BFCERN CC(C)CCC(=O)N(C)Cc1ccc(N)cc1 ZINC000035360082 166787113 /nfs/dbraw/zinc/78/71/13/166787113.db2.gz VHJVQRMFABDEHR-UHFFFAOYSA-N 0 0 234.343 2.663 10 10 BFCERN CN(C(=O)NC1CCCCC1)c1ccc(N)cc1 ZINC000020374357 172318142 /nfs/dbraw/zinc/31/81/42/172318142.db2.gz SLROJJVLLXFECC-UHFFFAOYSA-N 0 0 247.342 2.747 10 10 BFCERN CO[C@H]1CCC[C@@H]1Nc1c(N)cccc1Cl ZINC000050368702 174882271 /nfs/dbraw/zinc/88/22/71/174882271.db2.gz IRNDOVHWEVGPTE-QWRGUYRKSA-N 0 0 240.734 2.902 10 10 BFCERN COc1ccc(CCOc2ccc(N)cc2)cc1 ZINC000038055458 175092801 /nfs/dbraw/zinc/09/28/01/175092801.db2.gz AGPCHONFLXYZLN-UHFFFAOYSA-N 0 0 243.306 2.899 10 10 BFCERN COc1cccc(CNc2ccc(N)cc2)c1 ZINC000038077944 175268961 /nfs/dbraw/zinc/26/89/61/175268961.db2.gz SVVFYAPRBKQHGR-UHFFFAOYSA-N 0 0 228.295 2.890 10 10 BFCERN COc1cccc(NCc2ccc(O)cc2O)c1 ZINC000019964029 175279491 /nfs/dbraw/zinc/27/94/91/175279491.db2.gz QEZXOEAALJHTTF-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN C[C@@H](Nc1ccc(N)cc1)c1ccncc1 ZINC000035693205 175931059 /nfs/dbraw/zinc/93/10/59/175931059.db2.gz NXUNFGCQQVUZRN-SNVBAGLBSA-N 0 0 213.284 2.837 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@@H]1C[C@H]1C ZINC000038089476 176024640 /nfs/dbraw/zinc/02/46/40/176024640.db2.gz JXVTYMOYRUUIGA-JFGNBEQYSA-N 0 0 233.311 2.568 10 10 BFCERN C[C@@H](c1ccccc1O)n1nnc2ccccc21 ZINC000005368900 176025934 /nfs/dbraw/zinc/02/59/34/176025934.db2.gz UYDCLOXBSFRWTH-JTQLQIEISA-N 0 0 239.278 2.746 10 10 BFCERN C[C@@H]1CCCCN1C(=O)CCc1ccc(N)cc1 ZINC000037222698 176066311 /nfs/dbraw/zinc/06/63/11/176066311.db2.gz WIWZGKIEAYDIHU-GFCCVEGCSA-N 0 0 246.354 2.602 10 10 BFCERN CC(F)(F)Cn1ccc2cc(N)ccc21 ZINC000704716457 582949822 /nfs/dbraw/zinc/94/98/22/582949822.db2.gz ABKLQRCLCIHHKQ-UHFFFAOYSA-N 0 0 210.227 2.879 10 10 BFCERN [NH3+][C@@H](c1ccccc1)c1cc(F)cc(F)c1[O-] ZINC000757146422 586428915 /nfs/dbraw/zinc/42/89/15/586428915.db2.gz UDRTWLYIPUUKII-LBPRGKRZSA-N 0 0 235.233 2.719 10 10 BFCERN CCC[C@@H]1C[C@@H]1NC(=O)Nc1ccc(N)cc1 ZINC000233303401 635532603 /nfs/dbraw/zinc/53/26/03/635532603.db2.gz BMDCICVFBKLLMH-SKDRFNHKSA-N 0 0 233.315 2.579 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCC(F)(F)C1 ZINC000310554394 632756167 /nfs/dbraw/zinc/75/61/67/632756167.db2.gz HNWSMIZEXRFCPR-SECBINFHSA-N 0 0 245.244 2.809 10 10 BFCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])C2CC2)c1 ZINC000095769784 635488663 /nfs/dbraw/zinc/48/86/63/635488663.db2.gz RDNZLTFBHVQVQA-JTQLQIEISA-N 0 0 211.692 2.764 10 10 BFCERN C[C@H](Cc1ccco1)[NH2+]Cc1cccc(F)c1[O-] ZINC000158702705 641646427 /nfs/dbraw/zinc/64/64/27/641646427.db2.gz VKGPFGQXKFXDSB-SNVBAGLBSA-N 0 0 249.285 2.845 10 10 BFCERN CCC[C@@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000238230694 642800803 /nfs/dbraw/zinc/80/08/03/642800803.db2.gz SFJIAKLKGZXSKN-SECBINFHSA-N 0 0 217.671 2.985 10 10 BFCERN C[C@H]1CC[C@H](C)[NH+]1Cc1cccc(F)c1[O-] ZINC000706499831 712147937 /nfs/dbraw/zinc/14/79/37/712147937.db2.gz SQUMIQJSYUUXKS-UWVGGRQHSA-N 0 0 223.291 2.904 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCCC12CC2 ZINC000706921297 712160764 /nfs/dbraw/zinc/16/07/64/712160764.db2.gz DSRCKZACMZFIRA-LBPRGKRZSA-N 0 0 235.302 2.954 10 10 BFCERN CCC[C@@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708440391 712195235 /nfs/dbraw/zinc/19/52/35/712195235.db2.gz AGVIJKRYSTZGAT-PELKAZGASA-N 0 0 241.281 2.949 10 10 BFCERN Cc1cc(N)cnc1Sc1nccs1 ZINC000052813829 178108389 /nfs/dbraw/zinc/10/83/89/178108389.db2.gz RESPPGXWBMKNPL-UHFFFAOYSA-N 0 0 223.326 2.580 10 10 BFCERN CCCC[C@H](NO)c1cc(F)ccc1O ZINC000308757538 342867955 /nfs/dbraw/zinc/86/79/55/342867955.db2.gz YWJZSOXYACBRNK-JTQLQIEISA-N 0 0 213.252 2.741 10 10 BFCERN CCCC[C@H](NO)c1ccc(C)cc1O ZINC000308955378 346943394 /nfs/dbraw/zinc/94/33/94/346943394.db2.gz ILCVHOQBEVIFJF-NSHDSACASA-N 0 0 209.289 2.911 10 10 BFCERN CC(C)(C)c1nc(COc2ccc(N)cc2)no1 ZINC000038055634 187262691 /nfs/dbraw/zinc/26/26/91/187262691.db2.gz ZCPPMDBECYGHCU-UHFFFAOYSA-N 0 0 247.298 2.528 10 10 BFCERN Nc1ccc(N2C[C@@H]3CCC(F)(F)[C@@H]3C2)cc1 ZINC000409431595 343823834 /nfs/dbraw/zinc/82/38/34/343823834.db2.gz SQNXSKYCRUTRHZ-JOYOIKCWSA-N 0 0 238.281 2.750 10 10 BFCERN Cc1nn2ccn(CC(C)C)c2c1CN=[N+]=[N-] ZINC000409440513 343852367 /nfs/dbraw/zinc/85/23/67/343852367.db2.gz XGSCGIRXFPJXMV-UHFFFAOYSA-N 0 0 232.291 2.911 10 10 BFCERN O=C1NC(=S)C(=Cc2ccc(O)cc2)S1 ZINC000072414054 343950277 /nfs/dbraw/zinc/95/02/77/343950277.db2.gz IHUJBKQHRPGIFN-YVMONPNESA-N 0 0 237.305 2.517 10 10 BFCERN CN(C)c1ccc(OC(F)(F)F)c(F)c1 ZINC000396114156 344605992 /nfs/dbraw/zinc/60/59/92/344605992.db2.gz FBQOPKBVWCHWGM-UHFFFAOYSA-N 0 0 223.169 2.790 10 10 BFCERN COc1cc(OC(F)(F)F)ccc1N(C)C ZINC000396117818 344606979 /nfs/dbraw/zinc/60/69/79/344606979.db2.gz LEQVRKPVFLZNDN-UHFFFAOYSA-N 0 0 235.205 2.660 10 10 BFCERN Nc1ccc(NN=C2C=CC(=O)C=C2)c(N)c1 ZINC000116897544 345772234 /nfs/dbraw/zinc/77/22/34/345772234.db2.gz ZBUSAMCUZDUORU-FOCLMDBBSA-N 0 0 228.255 2.972 10 10 BFCERN Cc1ccncc1N[C@H](C)c1ccc(O)cc1O ZINC000071413409 179494371 /nfs/dbraw/zinc/49/43/71/179494371.db2.gz HVOMOPQCPSCRKR-SNVBAGLBSA-N 0 0 244.294 2.974 10 10 BFCERN Oc1cc2c(cc1O)CN(Cc1ccccc1)C2 ZINC000034424021 350170650 /nfs/dbraw/zinc/17/06/50/350170650.db2.gz WFHRJJSFISXQNA-UHFFFAOYSA-N 0 0 241.290 2.614 10 10 BFCERN Cc1ncsc1CNc1ccc(N)cc1 ZINC000070836872 180324224 /nfs/dbraw/zinc/32/42/24/180324224.db2.gz RYGLMAOGJMXHKW-UHFFFAOYSA-N 0 0 219.313 2.646 10 10 BFCERN Cc1occc1-c1cc(N)n(C(C)C)n1 ZINC000040926696 180534658 /nfs/dbraw/zinc/53/46/58/180534658.db2.gz UWBZXVUGRRASKN-UHFFFAOYSA-N 0 0 205.261 2.615 10 10 BFCERN Cc1occc1-c1[nH]nc(N)c1CC(C)C ZINC000043375303 180534826 /nfs/dbraw/zinc/53/48/26/180534826.db2.gz AJSYHOCFDLTORJ-UHFFFAOYSA-N 0 0 219.288 2.759 10 10 BFCERN Clc1cnc(Sc2nccs2)cn1 ZINC000307672219 352751341 /nfs/dbraw/zinc/75/13/41/352751341.db2.gz WKFBYCWNAPLBSW-UHFFFAOYSA-N 0 0 229.717 2.738 10 10 BFCERN OCc1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000616690567 369112615 /nfs/dbraw/zinc/11/26/15/369112615.db2.gz QPUHWCAESQOHPC-HNNXBMFYSA-N 0 0 240.306 2.758 10 10 BFCERN [NH3+]Cc1c([O-])c(Cl)cc(Cl)c1Cl ZINC000026013680 181472723 /nfs/dbraw/zinc/47/27/23/181472723.db2.gz ZKOOKXLPQGZFCQ-UHFFFAOYSA-N 0 0 226.490 2.811 10 10 in-vitro BFCERN Nc1ccc(COc2nc3ccccc3o2)cc1 ZINC000038074669 181707947 /nfs/dbraw/zinc/70/79/47/181707947.db2.gz VBMRZHGCHIHFHH-UHFFFAOYSA-N 0 0 240.262 2.989 10 10 BFCERN Nc1cccc(Cl)c1N[C@@H]1CCCC[C@@H]1O ZINC000051997874 181745413 /nfs/dbraw/zinc/74/54/13/181745413.db2.gz FRULGAOJPVSGIR-MNOVXSKESA-N 0 0 240.734 2.638 10 10 BFCERN O=C(Cc1ccc(F)cc1)c1ccc(O)c(O)c1 ZINC000049525775 182036758 /nfs/dbraw/zinc/03/67/58/182036758.db2.gz KVYRXZWBRHLYIL-UHFFFAOYSA-N 0 0 246.237 2.662 10 10 BFCERN CCCN(C(=O)c1ccco1)c1ccc(N)cc1 ZINC000063115096 169047507 /nfs/dbraw/zinc/04/75/07/169047507.db2.gz NLGJYBVAWQWDSG-UHFFFAOYSA-N 0 0 244.294 2.919 10 10 BFCERN Oc1c(F)cccc1CNc1cccnc1 ZINC000083349253 183254317 /nfs/dbraw/zinc/25/43/17/183254317.db2.gz MMWQMDUDLLSQGI-UHFFFAOYSA-N 0 0 218.231 2.538 10 10 BFCERN Oc1ccc(C2=NN[C@H](c3cccs3)C2)cc1 ZINC000038212478 183269580 /nfs/dbraw/zinc/26/95/80/183269580.db2.gz MMWDGORNVLUSIC-LBPRGKRZSA-N 0 0 244.319 2.892 10 10 BFCERN Oc1ccc(CNc2ccccc2F)c(O)c1 ZINC000019944302 183272382 /nfs/dbraw/zinc/27/23/82/183272382.db2.gz VHPPSFWMFGSZII-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(Nc2ccccc2)cc1O ZINC000039096229 183276733 /nfs/dbraw/zinc/27/67/33/183276733.db2.gz LPPIOCINSWJLDE-UHFFFAOYSA-N 0 0 201.225 2.841 10 10 BFCERN Oc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1 ZINC000013583603 183284008 /nfs/dbraw/zinc/28/40/08/183284008.db2.gz QSWPVNMCVFYCHT-UHFFFAOYSA-N 0 0 243.218 2.612 10 10 in-vivo BFCERN Oc1cccc(Oc2ccccc2)c1O ZINC000006116107 183293229 /nfs/dbraw/zinc/29/32/29/183293229.db2.gz HLRZKIOOLGZAFC-UHFFFAOYSA-N 0 0 202.209 2.890 10 10 BFCERN O=C1c2ccccc2C(=O)[C@H]2CC=CC[C@H]12 ZINC000100488092 384643164 /nfs/dbraw/zinc/64/31/64/384643164.db2.gz XPCZSIPRUSOJFO-RYUDHWBXSA-N 0 0 212.248 2.648 10 10 BFCERN Nc1ccc(CC2CC(c3ncco3)C2)cc1 ZINC000575601071 387361871 /nfs/dbraw/zinc/36/18/71/387361871.db2.gz IORRHIMNFVFOBN-UHFFFAOYSA-N 0 0 228.295 2.993 10 10 BFCERN CC[C@@H](NC(=O)CCc1ccc(N)cc1)C(C)C ZINC000042584473 170876318 /nfs/dbraw/zinc/87/63/18/170876318.db2.gz OMNDOVWUWWHEJW-CQSZACIVSA-N 0 0 248.370 2.752 10 10 BFCERN CC[C@H](C)NC(=O)CCCc1ccc(N)cc1 ZINC000049826931 171321188 /nfs/dbraw/zinc/32/11/88/171321188.db2.gz GGBTURDENZGKLN-NSHDSACASA-N 0 0 234.343 2.506 10 10 BFCERN CN(Cc1ccc(N)cc1)C(=O)c1ccsc1 ZINC000035360178 172854378 /nfs/dbraw/zinc/85/43/78/172854378.db2.gz VWNORKSAUJNHJH-UHFFFAOYSA-N 0 0 246.335 2.603 10 10 BFCERN CN(Cc1ccco1)C(=O)Nc1ccc(N)cc1 ZINC000035716424 172887375 /nfs/dbraw/zinc/88/73/75/172887375.db2.gz QBASXTNAWCBSQL-UHFFFAOYSA-N 0 0 245.282 2.526 10 10 BFCERN COc1ccc(NCc2ccc(O)c(O)c2)cc1 ZINC000019964718 175152361 /nfs/dbraw/zinc/15/23/61/175152361.db2.gz KLAGYLINOCIYAI-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccc([C@H](C)NCC(F)(F)F)c(O)c1 ZINC000020084490 175188026 /nfs/dbraw/zinc/18/80/26/175188026.db2.gz FGHDEDIVOFFERK-ZETCQYMHSA-N 0 0 249.232 2.614 10 10 BFCERN COc1cccc(N(C)Cc2ccc(N)cc2)c1 ZINC000032100287 175275108 /nfs/dbraw/zinc/27/51/08/175275108.db2.gz ZOQKXEYZXHPKTO-UHFFFAOYSA-N 0 0 242.322 2.914 10 10 BFCERN COc1ccccc1NCc1ccc(O)c(O)c1 ZINC000019901792 175337484 /nfs/dbraw/zinc/33/74/84/175337484.db2.gz FMXBRWHWGKVBNB-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN C[C@@H](OC1CCCC1)C(=O)Nc1ccc(N)cc1 ZINC000051456204 176002581 /nfs/dbraw/zinc/00/25/81/176002581.db2.gz VEQZHPPZHQAJAU-SNVBAGLBSA-N 0 0 248.326 2.555 10 10 BFCERN C[C@@H]1CCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165163492 176150551 /nfs/dbraw/zinc/15/05/51/176150551.db2.gz DUDFMWZHSKMIJR-BXKDBHETSA-N 0 0 223.291 2.810 10 10 BFCERN C[C@H](Nc1cccnc1)c1ccc(O)cc1O ZINC000019884319 176936678 /nfs/dbraw/zinc/93/66/78/176936678.db2.gz ZDFRLEGISKWYHQ-VIFPVBQESA-N 0 0 230.267 2.666 10 10 BFCERN COc1ccc(N2CCC(=O)CC2)cc1Cl ZINC000019483049 536668254 /nfs/dbraw/zinc/66/82/54/536668254.db2.gz QHAVBQDOFKTXRC-UHFFFAOYSA-N 0 0 239.702 2.518 10 10 BFCERN C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(F)cc(F)c1[O-] ZINC000134918509 591959206 /nfs/dbraw/zinc/95/92/06/591959206.db2.gz JGPFITDUZWILMQ-HFJPGXAFSA-N 0 0 227.254 2.729 10 10 BFCERN C[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(F)cc(F)c1[O-] ZINC000134918491 591959280 /nfs/dbraw/zinc/95/92/80/591959280.db2.gz JGPFITDUZWILMQ-BUYFANAVSA-N 0 0 227.254 2.729 10 10 BFCERN [NH3+][C@@H](c1cc(F)cc(Cl)c1[O-])C1CC1 ZINC000095718377 635486392 /nfs/dbraw/zinc/48/63/92/635486392.db2.gz LHZBAPALFDANMO-SECBINFHSA-N 0 0 215.655 2.595 10 10 BFCERN COc1ncccc1NCc1cccc(F)c1O ZINC000083378199 631425071 /nfs/dbraw/zinc/42/50/71/631425071.db2.gz DVRBJWWTQZKTNL-UHFFFAOYSA-N 0 0 248.257 2.547 10 10 BFCERN Cc1nc(NCCc2ccc(N)cc2)sc1C ZINC000087302927 644487647 /nfs/dbraw/zinc/48/76/47/644487647.db2.gz NKAFMWIRKQJHKC-UHFFFAOYSA-N 0 0 247.367 2.997 10 10 BFCERN CC(C)[C@H](C)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708394240 712192837 /nfs/dbraw/zinc/19/28/37/712192837.db2.gz TUEGLFCKGBPXPO-QMMMGPOBSA-N 0 0 229.270 2.805 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1C=CCC1 ZINC000711727142 712322878 /nfs/dbraw/zinc/32/28/78/712322878.db2.gz HHFLZIPUGIOEFQ-SNVBAGLBSA-N 0 0 221.275 2.587 10 10 BFCERN CCC(CC)C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360134 168332884 /nfs/dbraw/zinc/33/28/84/168332884.db2.gz IQHNFTHYRNTGMS-UHFFFAOYSA-N 0 0 234.343 2.663 10 10 BFCERN C[C@H](Nc1ccc(N)cc1)c1ccccn1 ZINC000035694679 342756389 /nfs/dbraw/zinc/75/63/89/342756389.db2.gz ZGFKADOBZJNVKW-JTQLQIEISA-N 0 0 213.284 2.837 10 10 BFCERN CNc1ccc(OC)cc1C(=O)c1ccccc1 ZINC000148095884 342787871 /nfs/dbraw/zinc/78/78/71/342787871.db2.gz PKPIXDHXZCHHSF-UHFFFAOYSA-N 0 0 241.290 2.968 10 10 BFCERN Cc1ccc(C)n1-c1ccn(C(C)C)n1 ZINC000308791364 342871797 /nfs/dbraw/zinc/87/17/97/342871797.db2.gz CZQDPSZLLDSAKK-UHFFFAOYSA-N 0 0 203.289 2.872 10 10 BFCERN COC(=O)c1sc(C(C)(C)C)cc1O ZINC000040542621 342973211 /nfs/dbraw/zinc/97/32/11/342973211.db2.gz UHXZQZDPRCRNMX-UHFFFAOYSA-N 0 0 214.286 2.538 10 10 BFCERN CC(C)N(Cc1ccc(N)cc1)C(=O)[C@H]1C[C@H]1C ZINC000035064746 187257128 /nfs/dbraw/zinc/25/71/28/187257128.db2.gz HOUDQGBJXLGWGZ-RISCZKNCSA-N 0 0 246.354 2.662 10 10 BFCERN CC(C)c1nccc2cc(O)c(O)cc21 ZINC000039096370 343382328 /nfs/dbraw/zinc/38/23/28/343382328.db2.gz UHTWPAJMBXFYQC-UHFFFAOYSA-N 0 0 203.241 2.769 10 10 BFCERN CCC[C@@H](NO)c1cccc(OCC)c1O ZINC000309497966 343621122 /nfs/dbraw/zinc/62/11/22/343621122.db2.gz FLOQMVMXPHFIED-SNVBAGLBSA-N 0 0 225.288 2.611 10 10 BFCERN CCN(c1ccc(N)cc1)C1CCSCC1 ZINC000409425192 343818741 /nfs/dbraw/zinc/81/87/41/343818741.db2.gz AARKVQSQEVQSHC-UHFFFAOYSA-N 0 0 236.384 2.991 10 10 BFCERN Nc1ccc(N2C[C@H]3CCC(F)(F)[C@@H]3C2)cc1 ZINC000409431590 343824178 /nfs/dbraw/zinc/82/41/78/343824178.db2.gz SQNXSKYCRUTRHZ-BXKDBHETSA-N 0 0 238.281 2.750 10 10 BFCERN CCOCC1CCN(c2ccc(N)cc2)CC1 ZINC000409429448 343805673 /nfs/dbraw/zinc/80/56/73/343805673.db2.gz OFYXFPAQDFXPJG-UHFFFAOYSA-N 0 0 234.343 2.522 10 10 BFCERN [N-]=[N+]=NCc1c[nH]nc1-c1ccsc1 ZINC000409440728 343854463 /nfs/dbraw/zinc/85/44/63/343854463.db2.gz OKLRPXZXUXBUFM-UHFFFAOYSA-N 0 0 205.246 2.949 10 10 BFCERN CCc1[nH]nc(-c2ccncc2)c1CN=[N+]=[N-] ZINC000409441958 343856672 /nfs/dbraw/zinc/85/66/72/343856672.db2.gz VPKKZDQBQAGOSB-UHFFFAOYSA-N 0 0 228.259 2.844 10 10 BFCERN Oc1ccc(OCc2ccccc2)cc1O ZINC000034574224 347041117 /nfs/dbraw/zinc/04/11/17/347041117.db2.gz VLLGNGJKOFKNEU-UHFFFAOYSA-N 0 0 216.236 2.677 10 10 BFCERN CN(C)c1ccc(OC(F)(F)F)cc1F ZINC000396119448 344607904 /nfs/dbraw/zinc/60/79/04/344607904.db2.gz OZIXLTYSQFLHJX-UHFFFAOYSA-N 0 0 223.169 2.790 10 10 BFCERN [O-]c1c(Cl)ccc(F)c1[C@H]1CCCC[NH2+]1 ZINC000216447046 347303654 /nfs/dbraw/zinc/30/36/54/347303654.db2.gz ATEAOYWVBCVKPA-SECBINFHSA-N 0 0 229.682 2.999 10 10 BFCERN COc1ccc(N2CSCCSC2)cc1 ZINC000221014455 350193212 /nfs/dbraw/zinc/19/32/12/350193212.db2.gz WYRQWPYQPKOJKV-UHFFFAOYSA-N 0 0 241.381 2.897 10 10 BFCERN Cc1ncc(Cc2ccc(N)cc2)s1 ZINC000036204284 180162777 /nfs/dbraw/zinc/16/27/77/180162777.db2.gz COYMLRDLYIESRV-UHFFFAOYSA-N 0 0 204.298 2.625 10 10 BFCERN Cc1ncsc1CN(C)c1ccc(N)cc1 ZINC000082630846 180315468 /nfs/dbraw/zinc/31/54/68/180315468.db2.gz QSQYDIWDZNLESM-UHFFFAOYSA-N 0 0 233.340 2.670 10 10 BFCERN c1ccc2c(c1)NC[C@H](c1ccncc1)N2 ZINC000616681074 351248517 /nfs/dbraw/zinc/24/85/17/351248517.db2.gz RYQUHTKKFYDWQT-CYBMUJFWSA-N 0 0 211.268 2.660 10 10 BFCERN CCCCCNC(=O)CCc1ccc(N)cc1 ZINC000020186672 168703324 /nfs/dbraw/zinc/70/33/24/168703324.db2.gz RUKZZWTYYDZZQM-UHFFFAOYSA-N 0 0 234.343 2.508 10 10 BFCERN Cc1cccc(C(=O)Nc2ccc(N)cc2)c1O ZINC000019478855 188280914 /nfs/dbraw/zinc/28/09/14/188280914.db2.gz SMKLKARXDFQRMX-UHFFFAOYSA-N 0 0 242.278 2.535 10 10 BFCERN Cc1cc(S(=O)(=O)[N-][N+]#N)sc1Cl ZINC000231809250 353662060 /nfs/dbraw/zinc/66/20/60/353662060.db2.gz QDFOVLSSYFEQLU-UHFFFAOYSA-N 0 0 237.693 2.709 10 10 BFCERN Cc1ncccc1Oc1ccc(N)cc1 ZINC000087153794 353816165 /nfs/dbraw/zinc/81/61/65/353816165.db2.gz CJRCZDVVZJALID-UHFFFAOYSA-N 0 0 200.241 2.765 10 10 BFCERN NC=C1C=C(c2ccccc2)SC1=S ZINC000100427049 181184256 /nfs/dbraw/zinc/18/42/56/181184256.db2.gz NWBYIKVPGPBLCV-CLFYSBASSA-N 0 0 219.334 2.944 10 10 BFCERN CCN(CC)N=Nc1n[nH]c2ccccc21 ZINC000584657179 358308976 /nfs/dbraw/zinc/30/89/76/358308976.db2.gz HWHNIIAEFHTXKS-CCEZHUSRSA-N 0 0 217.276 2.903 10 10 BFCERN C[C@@]1(O)CCC[C@]1(C)Sc1nccs1 ZINC000306238302 359400211 /nfs/dbraw/zinc/40/02/11/359400211.db2.gz POMSITMHPFAAIR-ZJUUUORDSA-N 0 0 229.370 2.929 10 10 BFCERN NC(=S)N/N=N/c1ccc(Cl)c(Cl)c1 ZINC000095864260 181318731 /nfs/dbraw/zinc/31/87/31/181318731.db2.gz BOQUJWASRWDQOS-UHFFFAOYSA-N 0 0 249.126 2.825 10 10 BFCERN Nc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616689832 369112533 /nfs/dbraw/zinc/11/25/33/369112533.db2.gz HXNYNPVQTHICID-AWEZNQCLSA-N 0 0 225.295 2.848 10 10 BFCERN c1ccc([C@@H]2CNc3ccccc3N2)nc1 ZINC000616689891 369112622 /nfs/dbraw/zinc/11/26/22/369112622.db2.gz LGAYHKLKTHEASI-ZDUSSCGKSA-N 0 0 211.268 2.660 10 10 BFCERN Cc1c(Cl)c(C)c(C[NH3+])c([O-])c1Cl ZINC000029216822 371732162 /nfs/dbraw/zinc/73/21/62/371732162.db2.gz PKINYSZPIWYNHS-UHFFFAOYSA-N 0 0 220.099 2.775 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccc(F)cc1 ZINC000083380255 183254480 /nfs/dbraw/zinc/25/44/80/183254480.db2.gz KHEADPAHVXKHHP-UHFFFAOYSA-N 0 0 249.260 2.960 10 10 BFCERN Oc1ccc(/C=C/c2ccncc2)cc1O ZINC000039097397 183266553 /nfs/dbraw/zinc/26/65/53/183266553.db2.gz RPMTUTKIHIRAPU-OWOJBTEDSA-N 0 0 213.236 2.663 10 10 BFCERN Oc1ccc(C2C=CC=CC=C2)cc1O ZINC000039096194 183268688 /nfs/dbraw/zinc/26/86/88/183268688.db2.gz PIQSYNNVCSBTKQ-UHFFFAOYSA-N 0 0 200.237 2.864 10 10 BFCERN Oc1ccc(CNc2ccc(F)cc2)c(O)c1O ZINC000083380070 183270214 /nfs/dbraw/zinc/27/02/14/183270214.db2.gz GFHFQVJRMPDZTB-UHFFFAOYSA-N 0 0 249.241 2.555 10 10 BFCERN Oc1ccc(CNc2cccc(F)c2)c(O)c1 ZINC000019920637 183271309 /nfs/dbraw/zinc/27/13/09/183271309.db2.gz UUSLJCFZIJNCBM-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(F)cc1CNc1cccc(F)n1 ZINC000083362986 183275473 /nfs/dbraw/zinc/27/54/73/183275473.db2.gz YSRKGZYTRMVJIR-UHFFFAOYSA-N 0 0 236.221 2.678 10 10 BFCERN Oc1cccc(CNc2ccccc2F)c1O ZINC000041116395 183291494 /nfs/dbraw/zinc/29/14/94/183291494.db2.gz BNRJQZZWWSMEIZ-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN CCN(C(=O)c1ccoc1C)c1ccc(N)cc1 ZINC000063114034 169659931 /nfs/dbraw/zinc/65/99/31/169659931.db2.gz DQHRHOQQBRZVPG-UHFFFAOYSA-N 0 0 244.294 2.837 10 10 BFCERN Cc1ccc(OCc2ccccc2)c(N)n1 ZINC000039279581 384110362 /nfs/dbraw/zinc/11/03/62/384110362.db2.gz BTHRRSQFZHTZCQ-UHFFFAOYSA-N 0 0 214.268 2.551 10 10 BFCERN CCN(CC)N=Nc1n[nH]c2nc(C)cc(C)c12 ZINC000254036109 385688875 /nfs/dbraw/zinc/68/88/75/385688875.db2.gz ZEEOXIOHEVEEGV-UHFFFAOYSA-N 0 0 246.318 2.915 10 10 BFCERN C[C@H]([NH2+][C@H]1C[C@@H]1C)c1ccc(F)cc1[O-] ZINC000062748458 386604121 /nfs/dbraw/zinc/60/41/21/386604121.db2.gz FDQPOMPNJKAXPY-LAEOZQHASA-N 0 0 209.264 2.590 10 10 BFCERN C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1ccc(F)cc1[O-] ZINC000062748460 386605349 /nfs/dbraw/zinc/60/53/49/386605349.db2.gz FDQPOMPNJKAXPY-DKCNOQQISA-N 0 0 209.264 2.590 10 10 BFCERN C[C@@H]1CCCN(c2ccc(N)cc2)[C@@H]1C ZINC000060117108 132368673 /nfs/dbraw/zinc/36/86/73/132368673.db2.gz XOWPLTYDDCBUAJ-GHMZBOCLSA-N 0 0 204.317 2.894 10 10 BFCERN C/C(=C\c1ccc2c(c1)CCCN2C)[N+](=O)[O-] ZINC000167939585 533405846 /nfs/dbraw/zinc/40/58/46/533405846.db2.gz ZRFJFBXQIARIQB-CSKARUKUSA-N 0 0 232.283 2.707 10 10 BFCERN C[C@@H]1CCN(c2ccc(N)cc2)[C@H](C)C1 ZINC000060392671 132368743 /nfs/dbraw/zinc/36/87/43/132368743.db2.gz SZIYGJYLARQKCR-GHMZBOCLSA-N 0 0 204.317 2.894 10 10 BFCERN CC(C)CCN1CCN(c2ccc(N)cc2)C1=O ZINC000054404957 166840097 /nfs/dbraw/zinc/84/00/97/166840097.db2.gz RRSYYRWIFADGOP-UHFFFAOYSA-N 0 0 247.342 2.557 10 10 BFCERN CC(C)NC(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089793 167066274 /nfs/dbraw/zinc/06/62/74/167066274.db2.gz WPUPBFOXBGUGCY-SNVBAGLBSA-N 0 0 236.315 2.503 10 10 BFCERN CC[C@H](C)[C@H](C)NC(=O)CCc1ccc(N)cc1 ZINC000042551032 171386327 /nfs/dbraw/zinc/38/63/27/171386327.db2.gz YMTNPRXQVKLSHI-RYUDHWBXSA-N 0 0 248.370 2.752 10 10 BFCERN CCc1c(C)nn(-c2ccc(N)cc2)c1C ZINC000040731286 171742041 /nfs/dbraw/zinc/74/20/41/171742041.db2.gz OWQHLZJVBBAHGW-UHFFFAOYSA-N 0 0 215.300 2.634 10 10 BFCERN CCc1cc(O)c(O)c(Cl)c1Cl ZINC000039096623 171769586 /nfs/dbraw/zinc/76/95/86/171769586.db2.gz HMVXLLYCELRXSZ-UHFFFAOYSA-N 0 0 207.056 2.967 10 10 BFCERN COc1ccc(N(C)Cc2cccc(N)c2)cc1 ZINC000032100298 175136116 /nfs/dbraw/zinc/13/61/16/175136116.db2.gz CBXLIAALIICKHN-UHFFFAOYSA-N 0 0 242.322 2.914 10 10 BFCERN COc1ccc(N)c(-n2c(C)ccc2C)c1 ZINC000063214912 175136866 /nfs/dbraw/zinc/13/68/66/175136866.db2.gz CIBNJCGYNUWZEC-UHFFFAOYSA-N 0 0 216.284 2.685 10 10 BFCERN COc1ccc(NCc2ccc(O)cc2O)cc1 ZINC000019964732 175152659 /nfs/dbraw/zinc/15/26/59/175152659.db2.gz LWNZAKMHBSDYOE-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccc(O)c([C@H](C)Nc2cccnc2)c1 ZINC000019884380 175160868 /nfs/dbraw/zinc/16/08/68/175160868.db2.gz GTHIYVRCVRRBRW-JTQLQIEISA-N 0 0 244.294 2.969 10 10 BFCERN COc1cccc(CN(C)c2ccc(N)cc2)c1 ZINC000020374548 175255994 /nfs/dbraw/zinc/25/59/94/175255994.db2.gz SYOMSFMLCBGLMG-UHFFFAOYSA-N 0 0 242.322 2.914 10 10 BFCERN C[C@H](OC1CCCC1)C(=O)Nc1ccc(N)cc1 ZINC000051456203 177020386 /nfs/dbraw/zinc/02/03/86/177020386.db2.gz VEQZHPPZHQAJAU-JTQLQIEISA-N 0 0 248.326 2.555 10 10 BFCERN C[C@H](c1ccccc1O)N(C)C(=O)c1ccoc1 ZINC000038089399 177043031 /nfs/dbraw/zinc/04/30/31/177043031.db2.gz OAWJKSYLBCSKBU-SNVBAGLBSA-N 0 0 245.278 2.818 10 10 BFCERN C[C@H](c1ccccc1O)N(C)C(=O)C1CCC1 ZINC000038089457 177043048 /nfs/dbraw/zinc/04/30/48/177043048.db2.gz BMIYVCXRIDFKHI-SNVBAGLBSA-N 0 0 233.311 2.712 10 10 BFCERN C[C@H]1CCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165163600 177142634 /nfs/dbraw/zinc/14/26/34/177142634.db2.gz DUDFMWZHSKMIJR-JOYOIKCWSA-N 0 0 223.291 2.810 10 10 BFCERN CN1CCCc2cc([C@H](N)C(F)(F)F)ccc21 ZINC000068812414 536398117 /nfs/dbraw/zinc/39/81/17/536398117.db2.gz GWBAWLDBTKEPAD-NSHDSACASA-N 0 0 244.260 2.631 10 10 BFCERN COc1ccc(N2CCC(=O)C[C@H]2C)cc1C ZINC000049713983 536667976 /nfs/dbraw/zinc/66/79/76/536667976.db2.gz QNWAMUNCZGGPTF-LLVKDONJSA-N 0 0 233.311 2.561 10 10 BFCERN C[C@H](C[NH2+]Cc1cccc(F)c1[O-])C1CC1 ZINC000163169805 633050596 /nfs/dbraw/zinc/05/05/96/633050596.db2.gz QYBGGFVPZKYVHP-SECBINFHSA-N 0 0 223.291 2.667 10 10 BFCERN CC[C@@H]([NH3+])c1cc(Br)cc(F)c1[O-] ZINC000095716514 636053446 /nfs/dbraw/zinc/05/34/46/636053446.db2.gz RCPJRYYKOVKOME-MRVPVSSYSA-N 0 0 248.095 2.704 10 10 BFCERN CC[C@@H](NC(=O)Nc1ccc(N)cc1)C(C)C ZINC000042594494 637295352 /nfs/dbraw/zinc/29/53/52/637295352.db2.gz FSKMADRGBCFKQJ-GFCCVEGCSA-N 0 0 235.331 2.825 10 10 BFCERN CC(C)[C@H](C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165166994 640541862 /nfs/dbraw/zinc/54/18/62/640541862.db2.gz HNSOTKWHCBEFHQ-SNVBAGLBSA-N 0 0 225.307 2.913 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCCS1 ZINC000165172955 640545135 /nfs/dbraw/zinc/54/51/35/640545135.db2.gz LJBPGBZETSBWIY-JTQLQIEISA-N 0 0 241.331 2.517 10 10 BFCERN Cc1cncc(NCc2cccc(F)c2O)c1 ZINC000226617392 640780254 /nfs/dbraw/zinc/78/02/54/640780254.db2.gz QDMQIOPYBPZYNJ-UHFFFAOYSA-N 0 0 232.258 2.847 10 10 BFCERN C[C@@H]1C[C@@H]1[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000190951925 641895499 /nfs/dbraw/zinc/89/54/99/641895499.db2.gz KZHRPKMYJIFSPR-MUWHJKNJSA-N 0 0 229.682 2.683 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CCC1CC=CC1 ZINC000724193145 711568455 /nfs/dbraw/zinc/56/84/55/711568455.db2.gz DIFCOSJWOMWCMC-UHFFFAOYSA-N 0 0 235.302 2.977 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1C=CCC1 ZINC000711727141 712323050 /nfs/dbraw/zinc/32/30/50/712323050.db2.gz HHFLZIPUGIOEFQ-JTQLQIEISA-N 0 0 221.275 2.587 10 10 BFCERN Cc1cc(O)ccc1NCc1ccc(O)cc1O ZINC000080362258 178200688 /nfs/dbraw/zinc/20/06/88/178200688.db2.gz NJUXCACJGZHVEJ-UHFFFAOYSA-N 0 0 245.278 2.724 10 10 BFCERN Cc1ccc(C(=O)Nc2ccc(N)cc2)c(C)n1 ZINC000055329988 178436127 /nfs/dbraw/zinc/43/61/27/178436127.db2.gz YPEIZPZQCUGWLF-UHFFFAOYSA-N 0 0 241.294 2.533 10 10 BFCERN CN(C(=O)Oc1ccc(N)cc1)c1ccccc1 ZINC000035855613 342787402 /nfs/dbraw/zinc/78/74/02/342787402.db2.gz GFCAJMNBOYROKH-UHFFFAOYSA-N 0 0 242.278 2.904 10 10 BFCERN CCC(CC)[C@@H](C)NC(=O)Cc1ccc(N)cc1 ZINC000104446931 168399776 /nfs/dbraw/zinc/39/97/76/168399776.db2.gz NFQZZAFXVHDAIP-LLVKDONJSA-N 0 0 248.370 2.752 10 10 BFCERN Nc1ccc2c(ccn2CC(F)(F)F)c1 ZINC000037501904 343144177 /nfs/dbraw/zinc/14/41/77/343144177.db2.gz NZPNEQFLRIREJI-UHFFFAOYSA-N 0 0 214.190 2.786 10 10 BFCERN CCOC[C@@H]1CCCCN1c1ccc(N)cc1 ZINC000313265879 343791566 /nfs/dbraw/zinc/79/15/66/343791566.db2.gz MVZNBKNLBLSBFT-AWEZNQCLSA-N 0 0 234.343 2.664 10 10 BFCERN COc1ccc(N(C)C)cc1OC(F)(F)F ZINC000396121118 344608506 /nfs/dbraw/zinc/60/85/06/344608506.db2.gz UCXZLWNLKKXUPA-UHFFFAOYSA-N 0 0 235.205 2.660 10 10 BFCERN Cc1ccc(O)c([C@@H](C)Nc2cn[nH]c2)c1 ZINC000035763516 178803850 /nfs/dbraw/zinc/80/38/50/178803850.db2.gz SYWPOLFEZXPZGH-SECBINFHSA-N 0 0 217.272 2.597 10 10 BFCERN COc1ccc(OCc2ccc(N)cc2)cc1 ZINC000011804778 345018678 /nfs/dbraw/zinc/01/86/78/345018678.db2.gz IVSIYWNOOCCVTF-UHFFFAOYSA-N 0 0 229.279 2.856 10 10 BFCERN Cc1ccccc1C(=O)c1ccsc1N ZINC000082286230 179253934 /nfs/dbraw/zinc/25/39/34/179253934.db2.gz RJIFCNHVNIBKEV-UHFFFAOYSA-N 0 0 217.293 2.870 10 10 BFCERN Nc1ccc(OCc2ccsc2)cc1 ZINC000036866753 347954337 /nfs/dbraw/zinc/95/43/37/347954337.db2.gz GWNDZTWKHUHQPT-UHFFFAOYSA-N 0 0 205.282 2.909 10 10 BFCERN Cc1ncsc1Cc1ccc(N)cc1 ZINC000071477944 180326022 /nfs/dbraw/zinc/32/60/22/180326022.db2.gz IMFHEQKZKLDKEF-UHFFFAOYSA-N 0 0 204.298 2.625 10 10 BFCERN CCC[C@@H]([NH3+])c1ccc(F)c(Cl)c1[O-] ZINC000306718422 350878947 /nfs/dbraw/zinc/87/89/47/350878947.db2.gz HGDYPLHZCLNPEB-MRVPVSSYSA-N 0 0 217.671 2.985 10 10 BFCERN OCc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616680644 351247710 /nfs/dbraw/zinc/24/77/10/351247710.db2.gz NWBVYAGKNPYPKG-OAHLLOKOSA-N 0 0 240.306 2.758 10 10 BFCERN CC(=O)C(=O)c1ccc(Cl)cc1Cl ZINC000039335532 188291650 /nfs/dbraw/zinc/29/16/50/188291650.db2.gz YQGZPERUEYWKKV-UHFFFAOYSA-N 0 0 217.051 2.765 10 10 BFCERN [O-]c1c(F)cc(Cl)cc1[C@H]1CCC[NH2+]1 ZINC000072202119 188307068 /nfs/dbraw/zinc/30/70/68/188307068.db2.gz BFEQILRHKIUSIF-SECBINFHSA-N 0 0 215.655 2.609 10 10 BFCERN COc1cc(N(C)C)ccc1OC(F)(F)F ZINC000396122636 356454549 /nfs/dbraw/zinc/45/45/49/356454549.db2.gz XEUSWXVRJDEJEJ-UHFFFAOYSA-N 0 0 235.205 2.660 10 10 BFCERN CC[C@@H](c1ccccc1O)[N@@H+]1CCCOCC1 ZINC000134187225 358781933 /nfs/dbraw/zinc/78/19/33/358781933.db2.gz QYUPUYURPAQYDJ-ZDUSSCGKSA-N 0 0 235.327 2.566 10 10 BFCERN [O-]c1c(Cl)c(F)ccc1[C@@H]1CCC[NH2+]1 ZINC000306238179 359400203 /nfs/dbraw/zinc/40/02/03/359400203.db2.gz RAANHGHFQIEUAA-QMMMGPOBSA-N 0 0 215.655 2.609 10 10 BFCERN C[NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1[O-] ZINC000306335929 359635796 /nfs/dbraw/zinc/63/57/96/359635796.db2.gz VMYQCPQLFIVLSV-YFKPBYRVSA-N 0 0 220.099 2.979 10 10 BFCERN [O-]c1c(Cl)c(F)ccc1[C@H]1CCC[NH2+]1 ZINC000306431212 359918662 /nfs/dbraw/zinc/91/86/62/359918662.db2.gz RAANHGHFQIEUAA-MRVPVSSYSA-N 0 0 215.655 2.609 10 10 BFCERN [NH3+][C@H](CF)c1ccc(Cl)c(Cl)c1[O-] ZINC000306580651 360471602 /nfs/dbraw/zinc/47/16/02/360471602.db2.gz NYFLNFDPHZWLFI-ZCFIWIBFSA-N 0 0 224.062 2.668 10 10 BFCERN Nc1ccc(Cc2nc3c(s2)CCC3)cc1 ZINC000019779320 181709113 /nfs/dbraw/zinc/70/91/13/181709113.db2.gz KRRJIFXACUOYBE-UHFFFAOYSA-N 0 0 230.336 2.805 10 10 BFCERN Nc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000038055622 181722557 /nfs/dbraw/zinc/72/25/57/181722557.db2.gz KNRNACGSIHHUBX-UHFFFAOYSA-N 0 0 244.250 2.756 10 10 BFCERN Nc1ccc(NCc2ccsc2)cc1 ZINC000039368873 372957467 /nfs/dbraw/zinc/95/74/67/372957467.db2.gz SGWAXDAXRPWVHR-UHFFFAOYSA-N 0 0 204.298 2.942 10 10 BFCERN Nc1ccccc1Sc1nccs1 ZINC000041663873 374170890 /nfs/dbraw/zinc/17/08/90/374170890.db2.gz YLRXAFGXBGEBSC-UHFFFAOYSA-N 0 0 208.311 2.877 10 10 BFCERN Oc1c(F)cccc1CNc1cccc(F)n1 ZINC000083362988 183255226 /nfs/dbraw/zinc/25/52/26/183255226.db2.gz FPROFEVVZNUWAD-UHFFFAOYSA-N 0 0 236.221 2.678 10 10 BFCERN Oc1ccc(CNc2ccc(F)cc2)cc1O ZINC000019942011 183270357 /nfs/dbraw/zinc/27/03/57/183270357.db2.gz CCAZIZZDBRJZTH-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(CSc2ccncc2)cc1O ZINC000013679502 183271923 /nfs/dbraw/zinc/27/19/23/183271923.db2.gz JVOZIFHFAIJCMB-UHFFFAOYSA-N 0 0 233.292 2.785 10 10 in-vivo BFCERN Oc1ccc(Nc2ccccc2O)cc1O ZINC000039097886 183276117 /nfs/dbraw/zinc/27/61/17/183276117.db2.gz YUSGTYCHXGUGCY-UHFFFAOYSA-N 0 0 217.224 2.547 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CC=CCC1 ZINC000165168647 183255490 /nfs/dbraw/zinc/25/54/90/183255490.db2.gz BOIMEEFJHSZUMC-LLVKDONJSA-N 0 0 221.275 2.730 10 10 BFCERN Oc1ccc2oc(-c3cccc(O)c3O)nc2c1 ZINC000013583636 183286658 /nfs/dbraw/zinc/28/66/58/183286658.db2.gz XVMUZRUUMXAORF-UHFFFAOYSA-N 0 0 243.218 2.612 10 10 in-vivo BFCERN Oc1cccc(CNc2ccccc2)c1O ZINC000041049372 183291884 /nfs/dbraw/zinc/29/18/84/183291884.db2.gz WOHYNLMAZJJLTP-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN Oc1cccc(NCc2ccccc2O)c1 ZINC000020193329 183293376 /nfs/dbraw/zinc/29/33/76/183293376.db2.gz BQRTZPHPFDHBFM-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN CCCSCCC(=O)Nc1ccc(N)cc1 ZINC000019870114 169339727 /nfs/dbraw/zinc/33/97/27/169339727.db2.gz HFTFEVXYHQWDEQ-UHFFFAOYSA-N 0 0 238.356 2.741 10 10 BFCERN COC(=O)C(=Cc1ccc(F)cc1)N=[N+]=[N-] ZINC000097976188 384581524 /nfs/dbraw/zinc/58/15/24/384581524.db2.gz WPULPDIWLBMXAN-TWGQIWQCSA-N 0 0 221.191 2.650 10 10 BFCERN CCC1([NH2+]Cc2cccc(F)c2[O-])CCC1 ZINC000163177552 384762783 /nfs/dbraw/zinc/76/27/83/384762783.db2.gz RYBVXRTZUBSZCV-UHFFFAOYSA-N 0 0 223.291 2.954 10 10 BFCERN C[C@@H]1C[C@@H]1[NH2+]Cc1cccc(Cl)c1[O-] ZINC000157758310 385267703 /nfs/dbraw/zinc/26/77/03/385267703.db2.gz HWTRPSJVXHFZBN-XCBNKYQSSA-N 0 0 211.692 2.544 10 10 BFCERN Oc1cc(Br)cc(C(F)F)c1O ZINC000575685259 387370257 /nfs/dbraw/zinc/37/02/57/387370257.db2.gz DGYCSGCVTSEVAZ-UHFFFAOYSA-N 0 0 239.015 2.798 10 10 BFCERN C[C@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000071462847 388443798 /nfs/dbraw/zinc/44/37/98/388443798.db2.gz KBUJAKXSDNJOHU-BYPYZUCNSA-N 0 0 206.072 2.719 10 10 BFCERN CCOC(=O)/C=C/C=C/c1ccc(N(C)C)cc1 ZINC000196392795 397909991 /nfs/dbraw/zinc/90/99/91/397909991.db2.gz SZMWBVWLPBNDPO-KQQUZDAGSA-N 0 0 245.322 2.885 10 10 BFCERN CCN(CC)c1ccc(CNc2cn[nH]c2)cc1 ZINC000057531649 169803858 /nfs/dbraw/zinc/80/38/58/169803858.db2.gz FOJPVBGPLKKXIM-UHFFFAOYSA-N 0 0 244.342 2.868 10 10 BFCERN [O-]c1c(Cl)c(Cl)ccc1[C@H]1CC[NH2+]1 ZINC000238718899 411318595 /nfs/dbraw/zinc/31/85/95/411318595.db2.gz HDKAQRHMIHPDBZ-SSDOTTSWSA-N 0 0 218.083 2.733 10 10 BFCERN CC1CCC(NC(=O)Nc2ccc(N)cc2)CC1 ZINC000035407980 168161451 /nfs/dbraw/zinc/16/14/51/168161451.db2.gz FTSZZKCXTKAFDX-UHFFFAOYSA-N 0 0 247.342 2.969 10 10 BFCERN CC[C@H](C(=O)c1ccc(O)c(O)c1)C(C)C ZINC000001996956 171241961 /nfs/dbraw/zinc/24/19/61/171241961.db2.gz VPPGKTFYMWNQDC-JTQLQIEISA-N 0 0 222.284 2.963 10 10 BFCERN CC[C@H](Nc1cn[nH]c1)c1ccccc1O ZINC000035763824 171552381 /nfs/dbraw/zinc/55/23/81/171552381.db2.gz LAFVTNNDGUJHKH-NSHDSACASA-N 0 0 217.272 2.679 10 10 BFCERN CN(Cc1ccc(N)cc1)C(=O)CC(C)(C)C ZINC000035360156 172853535 /nfs/dbraw/zinc/85/35/35/172853535.db2.gz UANGCTXUPUIEPR-UHFFFAOYSA-N 0 0 234.343 2.663 10 10 BFCERN COc1ccc(N(C)C[C@@H]2CCCCC2=O)cc1 ZINC000060720356 175136136 /nfs/dbraw/zinc/13/61/36/175136136.db2.gz HDQUPHSPCCPNRQ-LBPRGKRZSA-N 0 0 247.338 2.891 10 10 BFCERN COc1ccc2c(c1)CNc1ccccc1C2=O ZINC000001725868 175210537 /nfs/dbraw/zinc/21/05/37/175210537.db2.gz AGZBXRAXMBIIQO-UHFFFAOYSA-N 0 0 239.274 2.852 10 10 BFCERN COc1cccc(OCc2ccc(N)cc2)c1 ZINC000011804779 175284243 /nfs/dbraw/zinc/28/42/43/175284243.db2.gz PRNWQSPPCZANGZ-UHFFFAOYSA-N 0 0 229.279 2.856 10 10 BFCERN C[C@H]1CCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165163370 177126937 /nfs/dbraw/zinc/12/69/37/177126937.db2.gz DUDFMWZHSKMIJR-CABZTGNLSA-N 0 0 223.291 2.810 10 10 BFCERN C[C@H]1C[C@H]1[NH2+]Cc1cccc(Cl)c1[O-] ZINC000157758738 177385917 /nfs/dbraw/zinc/38/59/17/177385917.db2.gz HWTRPSJVXHFZBN-OIBJUYFYSA-N 0 0 211.692 2.544 10 10 BFCERN C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(F)cc(F)c1[O-] ZINC000134918544 591959239 /nfs/dbraw/zinc/95/92/39/591959239.db2.gz JGPFITDUZWILMQ-OKTBNZSVSA-N 0 0 227.254 2.729 10 10 BFCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])C2CC2)c1 ZINC000095781020 635490530 /nfs/dbraw/zinc/49/05/30/635490530.db2.gz RDNZLTFBHVQVQA-SNVBAGLBSA-N 0 0 211.692 2.764 10 10 BFCERN CCC[C@H]1C[C@H]1NC(=O)Nc1ccc(N)cc1 ZINC000233378592 635531452 /nfs/dbraw/zinc/53/14/52/635531452.db2.gz BMDCICVFBKLLMH-JOYOIKCWSA-N 0 0 233.315 2.579 10 10 BFCERN CC[C@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000095714671 636052573 /nfs/dbraw/zinc/05/25/73/636052573.db2.gz WBJSIBQGJTVALL-QMMMGPOBSA-N 0 0 203.644 2.595 10 10 BFCERN Cc1ccncc1NCc1ccccc1O ZINC000070957868 643088071 /nfs/dbraw/zinc/08/80/71/643088071.db2.gz OCOLIGKHCOIHTD-UHFFFAOYSA-N 0 0 214.268 2.708 10 10 BFCERN CC(C)[C@@H](C)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708394239 712192425 /nfs/dbraw/zinc/19/24/25/712192425.db2.gz TUEGLFCKGBPXPO-MRVPVSSYSA-N 0 0 229.270 2.805 10 10 BFCERN Cc1ccc(C(=O)NCc2ccc(N)cc2)cc1 ZINC000033468999 178415756 /nfs/dbraw/zinc/41/57/56/178415756.db2.gz DATMQDMZGWHLRS-UHFFFAOYSA-N 0 0 240.306 2.507 10 10 BFCERN C[C@H](Nc1ccc(N)cc1)c1cccnc1 ZINC000035692035 342755679 /nfs/dbraw/zinc/75/56/79/342755679.db2.gz KURNQTDKLBCCRC-JTQLQIEISA-N 0 0 213.284 2.837 10 10 BFCERN CC[C@H](NO)c1c(O)ccc2ccccc21 ZINC000309364320 343333197 /nfs/dbraw/zinc/33/31/97/343333197.db2.gz NFHYMSXYMYARIK-NSHDSACASA-N 0 0 217.268 2.975 10 10 BFCERN CC(C)N(Cc1ccc(N)cc1)C(=O)[C@@H]1C[C@H]1C ZINC000035064752 187257181 /nfs/dbraw/zinc/25/71/81/187257181.db2.gz HOUDQGBJXLGWGZ-BXUZGUMPSA-N 0 0 246.354 2.662 10 10 BFCERN CC(=O)C(=O)c1ccc(Br)c(C)c1 ZINC000057533571 187273195 /nfs/dbraw/zinc/27/31/95/187273195.db2.gz TVSDGLMWPNOFEK-UHFFFAOYSA-N 0 0 241.084 2.529 10 10 BFCERN Nc1ccc(N(C2CC2)[C@H]2CCSC2)cc1 ZINC000409433628 343829807 /nfs/dbraw/zinc/82/98/07/343829807.db2.gz MZQLWCLBXCLWQN-ZDUSSCGKSA-N 0 0 234.368 2.743 10 10 BFCERN CC(C)Cn1ccn2ncc(CN=[N+]=[N-])c12 ZINC000409437585 343841184 /nfs/dbraw/zinc/84/11/84/343841184.db2.gz HIJLMAZBTOCWQT-UHFFFAOYSA-N 0 0 218.264 2.602 10 10 BFCERN Cc1occc1Sc1ncc(N)s1 ZINC000235870585 344263674 /nfs/dbraw/zinc/26/36/74/344263674.db2.gz RDYPNMZCAPLOFW-UHFFFAOYSA-N 0 0 212.299 2.778 10 10 BFCERN CC(=O)[C@]1(/N=N/c2ccccc2)N=C1C ZINC000103186842 187291387 /nfs/dbraw/zinc/29/13/87/187291387.db2.gz XCJYCDKBILIEAX-JKJHPVACSA-N 0 0 201.229 2.530 10 10 BFCERN CCC[C@@H]([NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000238228138 344992163 /nfs/dbraw/zinc/99/21/63/344992163.db2.gz PIZYGKFSOYMIES-MRVPVSSYSA-N 0 0 217.671 2.985 10 10 BFCERN CCC(=C\C(=O)OC)/N=N/C(=O)OC(C)(C)C ZINC000220434416 345861733 /nfs/dbraw/zinc/86/17/33/345861733.db2.gz CKTFLZZPQDZPQZ-GEJAPMDVSA-N 0 0 242.275 2.841 10 10 BFCERN CCn1nccc1/N=N/c1ccnn1CC ZINC000584609399 358270585 /nfs/dbraw/zinc/27/05/85/358270585.db2.gz MLYBQALMZOZVNL-BUHFOSPRSA-N 0 0 218.264 2.535 10 10 BFCERN Nc1ccc(N2CCC(C(F)F)CC2)cc1 ZINC000258041825 359343192 /nfs/dbraw/zinc/34/31/92/359343192.db2.gz QEIDBGFZVBYUHK-UHFFFAOYSA-N 0 0 226.270 2.750 10 10 BFCERN Nc1cnc(Sc2ccc(Cl)cn2)s1 ZINC000226768794 371741238 /nfs/dbraw/zinc/74/12/38/371741238.db2.gz BKTDSAHQTMZLNV-UHFFFAOYSA-N 0 0 243.744 2.925 10 10 BFCERN CC[C@@H](NO)c1cc(Br)ccc1O ZINC000132095707 371752474 /nfs/dbraw/zinc/75/24/74/371752474.db2.gz RQLGZJRNTLMANU-MRVPVSSYSA-N 0 0 246.104 2.585 10 10 BFCERN [O-]c1c(F)c(Cl)ccc1[C@H]1CCC[NH2+]1 ZINC000072202111 183254632 /nfs/dbraw/zinc/25/46/32/183254632.db2.gz FLDJZFQDKVEXHX-MRVPVSSYSA-N 0 0 215.655 2.609 10 10 BFCERN Oc1ccc(C2=CC=CC=CC2)cc1O ZINC000100250052 183267864 /nfs/dbraw/zinc/26/78/64/183267864.db2.gz WTUDGKZJCWCMDK-UHFFFAOYSA-N 0 0 200.237 2.997 10 10 BFCERN Oc1ccc(CNc2ccccc2F)c(O)c1O ZINC000083380069 183271763 /nfs/dbraw/zinc/27/17/63/183271763.db2.gz AORIBTGHPKSWGO-UHFFFAOYSA-N 0 0 249.241 2.555 10 10 BFCERN Oc1cc2c(cc1CNc1ccccc1)OCC2 ZINC000028003329 183261375 /nfs/dbraw/zinc/26/13/75/183261375.db2.gz DVYBZEHSOZPYPQ-UHFFFAOYSA-N 0 0 241.290 2.939 10 10 BFCERN Oc1cccc(OCc2ccccc2)c1O ZINC000059357440 183293252 /nfs/dbraw/zinc/29/32/52/183293252.db2.gz APEOFGNAYJBNMD-UHFFFAOYSA-N 0 0 216.236 2.677 10 10 BFCERN CCC[C@@H](C)C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360080 169347108 /nfs/dbraw/zinc/34/71/08/169347108.db2.gz XAFYBBXGZGRNLK-LLVKDONJSA-N 0 0 234.343 2.663 10 10 BFCERN CCN(C(=O)c1ccc(C)o1)c1ccc(N)cc1 ZINC000063114215 169658054 /nfs/dbraw/zinc/65/80/54/169658054.db2.gz WDXLSWQKADDSBT-UHFFFAOYSA-N 0 0 244.294 2.837 10 10 BFCERN O=C1c2ccccc2-c2nnc3ccccc3c21 ZINC000027299991 383918830 /nfs/dbraw/zinc/91/88/30/383918830.db2.gz MNWYNMNNUMFSGM-UHFFFAOYSA-N 0 0 232.242 2.841 10 10 BFCERN CSC(C)(C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000163177426 384761175 /nfs/dbraw/zinc/76/11/75/384761175.db2.gz SKRFNUSSCYLBPX-UHFFFAOYSA-N 0 0 243.347 2.763 10 10 BFCERN CC[C@H](CSC)[NH2+]Cc1cccc(F)c1[O-] ZINC000163181078 384761502 /nfs/dbraw/zinc/76/15/02/384761502.db2.gz MEBLVHNSUXIZKI-SNVBAGLBSA-N 0 0 243.347 2.763 10 10 BFCERN C[C@H]([NH2+][C@H]1C[C@H]1C)c1ccc(F)cc1[O-] ZINC000062748457 385188234 /nfs/dbraw/zinc/18/82/34/385188234.db2.gz FDQPOMPNJKAXPY-FYBVGQRMSA-N 0 0 209.264 2.590 10 10 BFCERN C[C@H]1C[C@@H]1Nc1c(N)cccc1Br ZINC000575490311 387263919 /nfs/dbraw/zinc/26/39/19/387263919.db2.gz KDJJLEWMYWGYJI-RCOVLWMOSA-N 0 0 241.132 2.852 10 10 BFCERN CSc1cc(O)c(O)cc1Br ZINC000575686775 387373698 /nfs/dbraw/zinc/37/36/98/387373698.db2.gz OXEPPFFJIPOYTO-UHFFFAOYSA-N 0 0 235.102 2.582 10 10 BFCERN CC(C)NC(=O)N(Cc1ccc(N)cc1)C(C)C ZINC000035064774 167067326 /nfs/dbraw/zinc/06/73/26/167067326.db2.gz CFXRVOWCVRQZKN-UHFFFAOYSA-N 0 0 249.358 2.597 10 10 BFCERN CC(C)S[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000037685332 167335755 /nfs/dbraw/zinc/33/57/55/167335755.db2.gz AYKCSZYNJZZYIQ-SECBINFHSA-N 0 0 238.356 2.737 10 10 BFCERN CCC(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165146736 168299281 /nfs/dbraw/zinc/29/92/81/168299281.db2.gz DVKOSSPYDSLVOC-UHFFFAOYSA-N 0 0 211.280 2.810 10 10 BFCERN CC[C@H](C)c1noc(Cc2ccc(N)cc2)n1 ZINC000104220833 171415800 /nfs/dbraw/zinc/41/58/00/171415800.db2.gz OKUQYWWYQUGFTD-VIFPVBQESA-N 0 0 231.299 2.756 10 10 BFCERN COc1ccc(O)c(CNc2ccc(O)cc2)c1 ZINC000037131678 175158641 /nfs/dbraw/zinc/15/86/41/175158641.db2.gz OLYKVOVXDFQNPQ-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN C[C@H]1C[C@@H]1[NH2+]Cc1cccc(Cl)c1[O-] ZINC000157758459 177349598 /nfs/dbraw/zinc/34/95/98/177349598.db2.gz HWTRPSJVXHFZBN-XVKPBYJWSA-N 0 0 211.692 2.544 10 10 BFCERN CC(C)Oc1ccc(N2CCC(=O)CC2)cc1 ZINC000020473129 534997498 /nfs/dbraw/zinc/99/74/98/534997498.db2.gz KDERPLDMACKWEH-UHFFFAOYSA-N 0 0 233.311 2.643 10 10 BFCERN Nc1ccc2c(ccn2C/C=C/Cl)c1 ZINC000236353733 631638547 /nfs/dbraw/zinc/63/85/47/631638547.db2.gz VSBQHCBFIQAWHV-ORCRQEGFSA-N 0 0 206.676 2.976 10 10 BFCERN [NH3+][C@@H](c1cc(Cl)c(F)cc1[O-])C1CC1 ZINC000238658473 632114656 /nfs/dbraw/zinc/11/46/56/632114656.db2.gz VJDOYSCQEYBULM-SNVBAGLBSA-N 0 0 215.655 2.595 10 10 BFCERN O[C@@H](CSc1nccs1)c1ccccc1 ZINC000040444519 633785918 /nfs/dbraw/zinc/78/59/18/633785918.db2.gz QXYNTVLPGSBODV-JTQLQIEISA-N 0 0 237.349 2.969 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccccc1O ZINC000166080765 640611820 /nfs/dbraw/zinc/61/18/20/640611820.db2.gz MDZKAGUTTDHIIR-UHFFFAOYSA-N 0 0 247.269 2.527 10 10 BFCERN CC1(C)C[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000226608033 640777792 /nfs/dbraw/zinc/77/77/92/640777792.db2.gz AHWSLDDZGVMJBV-JTQLQIEISA-N 0 0 223.291 2.667 10 10 BFCERN CC(C)(C)[C@@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000238137005 641152480 /nfs/dbraw/zinc/15/24/80/641152480.db2.gz GIOZNEZSABIOAJ-JTQLQIEISA-N 0 0 215.243 2.716 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CC=CCC1 ZINC000158749735 641648698 /nfs/dbraw/zinc/64/86/98/641648698.db2.gz HQLVIHFIBAYSAO-NSHDSACASA-N 0 0 235.302 2.977 10 10 BFCERN CC(C)(C)Cc1noc(Cc2ccc(N)cc2)n1 ZINC000068847774 642803826 /nfs/dbraw/zinc/80/38/26/642803826.db2.gz AUDDFOLAEUWPIK-UHFFFAOYSA-N 0 0 245.326 2.831 10 10 BFCERN Cc1cc(F)ccc1Nc1ccc(N)cn1 ZINC000020585684 178091194 /nfs/dbraw/zinc/09/11/94/178091194.db2.gz FYRBZWCVYDDSJX-UHFFFAOYSA-N 0 0 217.247 2.855 10 10 BFCERN COC(=O)/C=C(C)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000137933435 342693890 /nfs/dbraw/zinc/69/38/90/342693890.db2.gz HVNZYTBFIBLOFH-GEJAPMDVSA-N 0 0 249.226 2.755 10 10 BFCERN C[C@@H](Nc1ccc(N)cc1)c1cccnc1 ZINC000035692036 342755652 /nfs/dbraw/zinc/75/56/52/342755652.db2.gz KURNQTDKLBCCRC-SNVBAGLBSA-N 0 0 213.284 2.837 10 10 BFCERN ON[C@H](c1cc(Cl)ccc1O)C(F)(F)F ZINC000308760825 342867650 /nfs/dbraw/zinc/86/76/50/342867650.db2.gz LWYANOCKEXNBSW-SSDOTTSWSA-N 0 0 241.596 2.628 10 10 BFCERN [O-]c1c(Cl)c(F)ccc1[C@H]1CCCC[NH2+]1 ZINC000308773808 342870724 /nfs/dbraw/zinc/87/07/24/342870724.db2.gz QWWVKCOILLNLBQ-SECBINFHSA-N 0 0 229.682 2.999 10 10 BFCERN Cn1c2ccccc2nc1Cc1ccc(N)cc1 ZINC000019734502 342955255 /nfs/dbraw/zinc/95/52/55/342955255.db2.gz NBOBTXVNXCDUMM-UHFFFAOYSA-N 0 0 237.306 2.746 10 10 BFCERN COc1ccc(N=Nc2ncc[nH]2)cc1 ZINC000254616874 187233978 /nfs/dbraw/zinc/23/39/78/187233978.db2.gz GHJIVLLAXYDUGK-UHFFFAOYSA-N 0 0 202.217 2.834 10 10 BFCERN Cc1ccc(C)n1-c1ccc(F)c(N)c1 ZINC000009239660 178508768 /nfs/dbraw/zinc/50/87/68/178508768.db2.gz ZULNAJSXZNWQDZ-UHFFFAOYSA-N 0 0 204.248 2.815 10 10 BFCERN O[C@@H]1CCCC[C@H]1Sc1nccs1 ZINC000040677093 343408466 /nfs/dbraw/zinc/40/84/66/343408466.db2.gz REJNOQHOTQVKSZ-HTQZYQBOSA-N 0 0 215.343 2.539 10 10 BFCERN OCc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616679297 343535408 /nfs/dbraw/zinc/53/54/08/343535408.db2.gz DXCQCVYKWJUXII-OAHLLOKOSA-N 0 0 240.306 2.758 10 10 BFCERN Cn1cccc1C(=S)c1ccccc1 ZINC000207093399 343715586 /nfs/dbraw/zinc/71/55/86/343715586.db2.gz JOGUEPPKECLDLO-UHFFFAOYSA-N 0 0 201.294 2.791 10 10 BFCERN CC(=O)C(=O)c1ccc(Br)cc1C ZINC000057533570 187272876 /nfs/dbraw/zinc/27/28/76/187272876.db2.gz LHTOGCBTHZPCMF-UHFFFAOYSA-N 0 0 241.084 2.529 10 10 BFCERN CCc1[nH]nc(-c2ccccn2)c1CN=[N+]=[N-] ZINC000409441259 343855330 /nfs/dbraw/zinc/85/53/30/343855330.db2.gz QLDRSYBQEMUPTJ-UHFFFAOYSA-N 0 0 228.259 2.844 10 10 BFCERN [N-]=[N+]=NCc1cnn2ccn(CC3CCC3)c12 ZINC000409440584 343852847 /nfs/dbraw/zinc/85/28/47/343852847.db2.gz XSUZMUMVTQGSTJ-UHFFFAOYSA-N 0 0 230.275 2.746 10 10 BFCERN C[C@H]1SCC[C@H]1Nc1ccccc1N ZINC000307493546 343935173 /nfs/dbraw/zinc/93/51/73/343935173.db2.gz AQYQJBZCYWRDIV-PSASIEDQSA-N 0 0 208.330 2.575 10 10 BFCERN CN(C)c1ccc(OC(F)(F)F)c(C#N)c1 ZINC000396120542 344608478 /nfs/dbraw/zinc/60/84/78/344608478.db2.gz NOINCQHGMCRBFI-UHFFFAOYSA-N 0 0 230.189 2.523 10 10 BFCERN Cc1ccc(NCc2cccc(O)c2O)cc1O ZINC000083373585 178764637 /nfs/dbraw/zinc/76/46/37/178764637.db2.gz VJZIESXKOZMVGC-UHFFFAOYSA-N 0 0 245.278 2.724 10 10 BFCERN Clc1nccc(Sc2nccs2)n1 ZINC000051850542 350227989 /nfs/dbraw/zinc/22/79/89/350227989.db2.gz ZFSYVVMEUJAUCG-UHFFFAOYSA-N 0 0 229.717 2.738 10 10 BFCERN Cc1[nH]nc(C(F)(F)F)c1CN=[N+]=[N-] ZINC000409442175 350483407 /nfs/dbraw/zinc/48/34/07/350483407.db2.gz XFMBHLQEDFZJNX-UHFFFAOYSA-N 0 0 205.143 2.547 10 10 BFCERN Nc1ccc(Nc2ccc(F)c(F)c2F)nc1 ZINC000034964483 351366489 /nfs/dbraw/zinc/36/64/89/351366489.db2.gz XKDGVZGRUDBUHF-UHFFFAOYSA-N 0 0 239.200 2.825 10 10 BFCERN CCCCCN(C)C(=O)Nc1ccc(N)cc1 ZINC000035408166 168684177 /nfs/dbraw/zinc/68/41/77/168684177.db2.gz SLSJEWBQWCOCIU-UHFFFAOYSA-N 0 0 235.331 2.923 10 10 BFCERN Cc1cnc(N)c(OCc2ccccc2)c1 ZINC000075623967 188308103 /nfs/dbraw/zinc/30/81/03/188308103.db2.gz YZYZGZAZFWYRST-UHFFFAOYSA-N 0 0 214.268 2.551 10 10 BFCERN CC(C)[C@H]1CCCN1c1ccc(N)cc1 ZINC000082380121 188293460 /nfs/dbraw/zinc/29/34/60/188293460.db2.gz SMSUHOJIPPDREJ-CYBMUJFWSA-N 0 0 204.317 2.894 10 10 BFCERN CCSCCn1ccc2cc(N)ccc21 ZINC000129108129 538572082 /nfs/dbraw/zinc/57/20/82/538572082.db2.gz NZQXFTSUUUGLOV-UHFFFAOYSA-N 0 0 220.341 2.977 10 10 BFCERN C[C@@]1(O)CCC[C@@]1(C)Sc1nccs1 ZINC000306238293 359400176 /nfs/dbraw/zinc/40/01/76/359400176.db2.gz POMSITMHPFAAIR-NXEZZACHSA-N 0 0 229.370 2.929 10 10 BFCERN Nc1ccc(CN(CC(F)(F)F)C2CC2)cc1 ZINC000035365998 181706705 /nfs/dbraw/zinc/70/67/05/181706705.db2.gz AGLZLFYQIKGVCQ-UHFFFAOYSA-N 0 0 244.260 2.796 10 10 BFCERN Nc1cccc(Sc2nccs2)c1 ZINC000040676494 373592637 /nfs/dbraw/zinc/59/26/37/373592637.db2.gz XKPFXNUHIMYQNP-UHFFFAOYSA-N 0 0 208.311 2.877 10 10 BFCERN CCCCn1nc(-c2ccoc2C)cc1N ZINC000040930644 169038128 /nfs/dbraw/zinc/03/81/28/169038128.db2.gz YORMKSXPPRZSEM-UHFFFAOYSA-N 0 0 219.288 2.834 10 10 BFCERN [O-]c1c(Br)cccc1[C@@H]1CCC[NH2+]1 ZINC000072202744 183252817 /nfs/dbraw/zinc/25/28/17/183252817.db2.gz PTKBGAITURARQJ-VIFPVBQESA-N 0 0 242.116 2.579 10 10 BFCERN Oc1cc(/C=C/c2ccccc2)cc(O)c1O ZINC000034050131 183256866 /nfs/dbraw/zinc/25/68/66/183256866.db2.gz IYWFOPPYQUEKHN-VOTSOKGWSA-N 0 0 228.247 2.974 10 10 BFCERN CCCN(Cc1ccc(N)cc1)C(=O)OCC ZINC000035364770 169175114 /nfs/dbraw/zinc/17/51/14/169175114.db2.gz HFIMHNDZHRHXKR-UHFFFAOYSA-N 0 0 236.315 2.637 10 10 BFCERN Oc1cccc(C2C3C=CC2C=C3)c1O ZINC000039096147 183287495 /nfs/dbraw/zinc/28/74/95/183287495.db2.gz AELBWZRCYGTGBN-UHFFFAOYSA-N 0 0 200.237 2.553 10 10 BFCERN Oc1cccc(CNc2ccc(F)cc2)c1O ZINC000041116387 183291549 /nfs/dbraw/zinc/29/15/49/183291549.db2.gz VRXFKTMSOYODDU-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN S=c1cc(Cl)[nH]c(N2CCCCC2)c1 ZINC000100327902 183312782 /nfs/dbraw/zinc/31/27/82/183312782.db2.gz PWRJHFKBACNLKJ-UHFFFAOYSA-N 0 0 228.748 2.725 10 10 BFCERN CCCNC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089810 169234565 /nfs/dbraw/zinc/23/45/65/169234565.db2.gz VIWIQIHHSOCTSM-JTQLQIEISA-N 0 0 236.315 2.505 10 10 BFCERN CCCSCCOc1ccc(N)cc1 ZINC000036672199 169339231 /nfs/dbraw/zinc/33/92/31/169339231.db2.gz KGYYOYAAHQMBLK-UHFFFAOYSA-N 0 0 211.330 2.791 10 10 BFCERN CCC[C@H](C)C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360081 169469210 /nfs/dbraw/zinc/46/92/10/169469210.db2.gz XAFYBBXGZGRNLK-NSHDSACASA-N 0 0 234.343 2.663 10 10 BFCERN CCCCNc1cc(CC)cc(O)c1O ZINC000039096820 384104118 /nfs/dbraw/zinc/10/41/18/384104118.db2.gz GFUOBZGVTOJZKY-UHFFFAOYSA-N 0 0 209.289 2.872 10 10 BFCERN Nc1ccc(N(C=O)c2ccc(F)cc2F)cc1 ZINC000116138287 384118371 /nfs/dbraw/zinc/11/83/71/384118371.db2.gz KBYVWRYGYXWTJZ-UHFFFAOYSA-N 0 0 248.232 2.842 10 10 BFCERN C[NH+](C)Cc1cc(Cl)c2cccnc2c1[O-] ZINC000096336286 384453817 /nfs/dbraw/zinc/45/38/17/384453817.db2.gz XDBJPIMUEMEJLT-UHFFFAOYSA-N 0 0 236.702 2.655 10 10 BFCERN C[C@H]1C[C@H]1Nc1c(N)cccc1Br ZINC000575490308 387264147 /nfs/dbraw/zinc/26/41/47/387264147.db2.gz KDJJLEWMYWGYJI-IMTBSYHQSA-N 0 0 241.132 2.852 10 10 BFCERN CC[C@H]([NH2+][C@@H]1C[C@@H]1C)c1ccc(F)cc1[O-] ZINC000286193216 387319536 /nfs/dbraw/zinc/31/95/36/387319536.db2.gz RJOWPNXYGFXSAA-KPXOXKRLSA-N 0 0 223.291 2.980 10 10 BFCERN Cc1ccc2c(c1)C(=O)C1=CCC=C[C@@H]1C2=O ZINC000105904326 388594227 /nfs/dbraw/zinc/59/42/27/388594227.db2.gz MVAHBZKKQANYBZ-WDEREUQCSA-N 0 0 224.259 2.732 10 10 BFCERN CC(C)OCCn1ccc2cc(N)ccc21 ZINC000049259625 167253530 /nfs/dbraw/zinc/25/35/30/167253530.db2.gz PATOXZCIBMGEMM-UHFFFAOYSA-N 0 0 218.300 2.649 10 10 BFCERN CC(C)[C@@H](C)N(C)C(=O)CCc1ccc(N)cc1 ZINC000037991245 167364032 /nfs/dbraw/zinc/36/40/32/167364032.db2.gz WYRSQMGCGLEJAE-GFCCVEGCSA-N 0 0 248.370 2.704 10 10 BFCERN CC1([NH2+]Cc2cccc(F)c2[O-])CCC1 ZINC000163183480 168064312 /nfs/dbraw/zinc/06/43/12/168064312.db2.gz BLTYYOYYMWNUKW-UHFFFAOYSA-N 0 0 209.264 2.564 10 10 BFCERN CC[C@H](C)SCC(=O)Nc1ccc(N)cc1 ZINC000019869815 171357024 /nfs/dbraw/zinc/35/70/24/171357024.db2.gz BTVJMOKWWWLCGQ-VIFPVBQESA-N 0 0 238.356 2.739 10 10 BFCERN COc1cc2c(Cl)ncnc2cc1C=S ZINC000095932732 175019939 /nfs/dbraw/zinc/01/99/39/175019939.db2.gz JXMZWARSGMGZLX-UHFFFAOYSA-N 0 0 238.699 2.640 10 10 BFCERN COc1ccc(F)cc1COc1ccc(N)cc1 ZINC000038055388 175130120 /nfs/dbraw/zinc/13/01/20/175130120.db2.gz JLEJLQMFIVAIFS-UHFFFAOYSA-N 0 0 247.269 2.996 10 10 BFCERN COc1cccc(OCCc2ccc(N)cc2)c1 ZINC000035677295 175283095 /nfs/dbraw/zinc/28/30/95/175283095.db2.gz MHEKAHNLFPRPRD-UHFFFAOYSA-N 0 0 243.306 2.899 10 10 BFCERN COc1ccccc1C(=O)c1ccsc1N ZINC000000415522 175320076 /nfs/dbraw/zinc/32/00/76/175320076.db2.gz BMFQZPOEINBFRK-UHFFFAOYSA-N 0 0 233.292 2.570 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)c1ccc[nH]1 ZINC000038089656 176025177 /nfs/dbraw/zinc/02/51/77/176025177.db2.gz IPQPYFFRSDUSCO-JTQLQIEISA-N 0 0 244.294 2.554 10 10 BFCERN C[C@H](Nc1cccnc1)c1cc(O)ccc1O ZINC000019884369 176936507 /nfs/dbraw/zinc/93/65/07/176936507.db2.gz PHVKFDWPKYYMOM-VIFPVBQESA-N 0 0 230.267 2.666 10 10 BFCERN COc1ccc(NCc2cccc(F)c2O)cn1 ZINC000161607310 632104407 /nfs/dbraw/zinc/10/44/07/632104407.db2.gz GCUPFHXXSVLPEV-UHFFFAOYSA-N 0 0 248.257 2.547 10 10 BFCERN CSCCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000163175097 636131860 /nfs/dbraw/zinc/13/18/60/636131860.db2.gz VUZUIZZXXFJXFQ-UHFFFAOYSA-N 0 0 243.347 2.764 10 10 BFCERN C[C@@H]1C[C@H]1[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000190951955 641896322 /nfs/dbraw/zinc/89/63/22/641896322.db2.gz KZHRPKMYJIFSPR-HZGVNTEJSA-N 0 0 229.682 2.683 10 10 BFCERN Cc1cc(Cn2cncn2)c(O)c(C(C)(C)C)c1 ZINC000005378718 178075154 /nfs/dbraw/zinc/07/51/54/178075154.db2.gz AIJKYCNATBFPDO-UHFFFAOYSA-N 0 0 245.326 2.638 10 10 BFCERN Cc1ccc(C(=O)N(C)c2ccc(N)cc2)cc1 ZINC000020374152 178381047 /nfs/dbraw/zinc/38/10/47/178381047.db2.gz AAMGKBDWKNPIHZ-UHFFFAOYSA-N 0 0 240.306 2.854 10 10 BFCERN [O-]c1c(Cl)c(F)ccc1[C@@H]1CCCC[NH2+]1 ZINC000308773809 342870694 /nfs/dbraw/zinc/87/06/94/342870694.db2.gz QWWVKCOILLNLBQ-VIFPVBQESA-N 0 0 229.682 2.999 10 10 BFCERN O=C1NC(=S)C(=Cc2ccccc2)S1 ZINC000002490352 187220528 /nfs/dbraw/zinc/22/05/28/187220528.db2.gz ZXBRLSSWWJQDPF-VURMDHGXSA-N 0 0 221.306 2.811 10 10 BFCERN Cc1cccc(OCc2ccc(N)cc2)n1 ZINC000037670779 187260245 /nfs/dbraw/zinc/26/02/45/187260245.db2.gz MVTDVIGZERGUGK-UHFFFAOYSA-N 0 0 214.268 2.551 10 10 BFCERN CCCCN(C)c1cc(O)c(O)cc1CC ZINC000039100419 343383624 /nfs/dbraw/zinc/38/36/24/343383624.db2.gz VTRMSDTWACTIQG-UHFFFAOYSA-N 0 0 223.316 2.897 10 10 BFCERN CC(=O)c1ccc([O-])c(C[N@H+]2CCC[C@@H]2C)c1 ZINC000037911609 187260763 /nfs/dbraw/zinc/26/07/63/187260763.db2.gz PKEKOSMSHKPCNR-JTQLQIEISA-N 0 0 233.311 2.579 10 10 BFCERN Cc1cccc([S@](=O)Cc2ccc(N)cc2)c1 ZINC000040972233 187264604 /nfs/dbraw/zinc/26/46/04/187264604.db2.gz TWJHJYQMXRMPAB-KRWDZBQOSA-N 0 0 245.347 2.885 10 10 BFCERN CCn1ccn2nc(C3CC3)c(CN=[N+]=[N-])c12 ZINC000409438521 343844314 /nfs/dbraw/zinc/84/43/14/343844314.db2.gz NFUXAXVDEQTFKH-UHFFFAOYSA-N 0 0 230.275 2.843 10 10 BFCERN [N-]=[N+]=NCc1c[nH]nc1-c1cccs1 ZINC000409438376 343850602 /nfs/dbraw/zinc/85/06/02/343850602.db2.gz DDPKKPZTZXEMNN-UHFFFAOYSA-N 0 0 205.246 2.949 10 10 BFCERN Nc1cnc(Sc2cccs2)s1 ZINC000226767854 344729982 /nfs/dbraw/zinc/72/99/82/344729982.db2.gz PBOQZLVFGBKOHU-UHFFFAOYSA-N 0 0 214.340 2.938 10 10 BFCERN CCN(CC)N=Nc1ccc2c[nH]nc2c1 ZINC000257354589 345775267 /nfs/dbraw/zinc/77/52/67/345775267.db2.gz YRSDACQUPYJEJI-UHFFFAOYSA-N 0 0 217.276 2.903 10 10 BFCERN Nc1cc(Cl)cnc1Sc1nccs1 ZINC000148437909 346124433 /nfs/dbraw/zinc/12/44/33/346124433.db2.gz ZVQRTUOAGHKQLY-UHFFFAOYSA-N 0 0 243.744 2.925 10 10 BFCERN Cc1ccc(C)n1-c1ccc2c(c1)NC(=O)CC2 ZINC000218236059 350087062 /nfs/dbraw/zinc/08/70/62/350087062.db2.gz JHLCIQCAFCHTES-UHFFFAOYSA-N 0 0 240.306 2.979 10 10 BFCERN Cc1ncsc1COc1ccc(N)cc1 ZINC000041650578 180323830 /nfs/dbraw/zinc/32/38/30/180323830.db2.gz SRJITJLDJYWFLF-UHFFFAOYSA-N 0 0 220.297 2.613 10 10 BFCERN Cc1[nH]nc(-c2ccncc2)c1CN=[N+]=[N-] ZINC000409440307 350482477 /nfs/dbraw/zinc/48/24/77/350482477.db2.gz MGIJGDUXBYITSA-UHFFFAOYSA-N 0 0 214.232 2.590 10 10 BFCERN Cc1ccc(O)c(CNc2cccc(F)n2)c1 ZINC000083358612 187922693 /nfs/dbraw/zinc/92/26/93/187922693.db2.gz LQUJOZOGRNPDJX-UHFFFAOYSA-N 0 0 232.258 2.847 10 10 BFCERN CCCc1nccc2cc(O)c(O)cc21 ZINC000006381517 188278289 /nfs/dbraw/zinc/27/82/89/188278289.db2.gz YDVIRPBQBKUWJV-UHFFFAOYSA-N 0 0 203.241 2.599 10 10 BFCERN CC(C)(C)c1cc(Cl)c([O-])c(C[NH3+])c1 ZINC000026010187 188282899 /nfs/dbraw/zinc/28/28/99/188282899.db2.gz SGTQPEPZPLTJBA-UHFFFAOYSA-N 0 0 213.708 2.802 10 10 BFCERN CC(C)=CC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089754 188290882 /nfs/dbraw/zinc/29/08/82/188290882.db2.gz MDPLWYZKNGTTRU-NSHDSACASA-N 0 0 233.311 2.878 10 10 BFCERN CC(=O)C(=O)c1ccc(C)c(Br)c1 ZINC000057533568 188301799 /nfs/dbraw/zinc/30/17/99/188301799.db2.gz NMGDLTCVJBLVRJ-UHFFFAOYSA-N 0 0 241.084 2.529 10 10 BFCERN N#CN/N=N/c1nc(-c2ccccc2)cs1 ZINC000027586992 181052752 /nfs/dbraw/zinc/05/27/52/181052752.db2.gz OOFDANVUQCOXJZ-UHFFFAOYSA-N 0 0 229.268 2.879 10 10 BFCERN COC(=O)c1sc2ccc(C)cc2c1O ZINC000231425384 358419558 /nfs/dbraw/zinc/41/95/58/358419558.db2.gz CNOHQHDAMDHSRX-UHFFFAOYSA-N 0 0 222.265 2.702 10 10 BFCERN C[C@@]1(Sc2nccs2)CCC[C@]1(C)O ZINC000306238299 359400179 /nfs/dbraw/zinc/40/01/79/359400179.db2.gz POMSITMHPFAAIR-VHSXEESVSA-N 0 0 229.370 2.929 10 10 BFCERN [N-]=[N+]=NCC(=O)c1coc2ccccc12 ZINC000130731782 368137738 /nfs/dbraw/zinc/13/77/38/368137738.db2.gz YRFCZDIRXMTUFI-UHFFFAOYSA-N 0 0 201.185 2.926 10 10 BFCERN C[C@H](N=[N+]=[N-])C(=O)c1ccc(F)c(F)c1 ZINC000130742845 368140767 /nfs/dbraw/zinc/14/07/67/368140767.db2.gz PSHBQEGBGYZUEP-YFKPBYRVSA-N 0 0 211.171 2.846 10 10 BFCERN CC(C)(C)OC(=O)OCc1ccc(N)cc1 ZINC000222521722 368404457 /nfs/dbraw/zinc/40/44/57/368404457.db2.gz ZQFHYTJVYIYMMG-UHFFFAOYSA-N 0 0 223.272 2.721 10 10 BFCERN OCc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616689383 369112508 /nfs/dbraw/zinc/11/25/08/369112508.db2.gz DXCQCVYKWJUXII-HNNXBMFYSA-N 0 0 240.306 2.758 10 10 BFCERN Nc1ccc(OCC(=O)c2cccs2)cc1 ZINC000031897502 181720949 /nfs/dbraw/zinc/72/09/49/181720949.db2.gz ARNYOXVOIOHKSA-UHFFFAOYSA-N 0 0 233.292 2.592 10 10 BFCERN Clc1nsnc1Sc1nccs1 ZINC000040677083 373594667 /nfs/dbraw/zinc/59/46/67/373594667.db2.gz VCCKMKGDZDGIPC-UHFFFAOYSA-N 0 0 235.746 2.799 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C1CCCC1 ZINC000083345793 183254694 /nfs/dbraw/zinc/25/46/94/183254694.db2.gz HQECXXXNUPMPKZ-UHFFFAOYSA-N 0 0 209.264 2.564 10 10 BFCERN Oc1ccc(CNCc2ccccc2F)cc1O ZINC000019949718 183270216 /nfs/dbraw/zinc/27/02/16/183270216.db2.gz FWESPDIHFGGWBZ-UHFFFAOYSA-N 0 0 247.269 2.527 10 10 BFCERN Oc1ccc(CNc2ccc(F)cc2)c(O)c1 ZINC000019942057 183270632 /nfs/dbraw/zinc/27/06/32/183270632.db2.gz YQHIZGMRRPMFBF-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN N#[N+]C1=C([O-])C2(CCCCC2)OC12CCCCC2 ZINC000037629723 183317327 /nfs/dbraw/zinc/31/73/27/183317327.db2.gz CKHSOPWIJDKQMY-UHFFFAOYSA-N 0 0 248.326 2.662 10 10 BFCERN CCC[C@@H](C)/C=C1\C(=O)NN=C1c1ccccc1 ZINC000090416243 169347045 /nfs/dbraw/zinc/34/70/45/169347045.db2.gz LHGGJBPNEBUZIF-COVOJHCQSA-N 0 0 242.322 2.883 10 10 BFCERN Oc1cc(Br)c(C(F)F)cc1O ZINC000575687714 384621843 /nfs/dbraw/zinc/62/18/43/384621843.db2.gz XRECBZTXIOOIFK-UHFFFAOYSA-N 0 0 239.015 2.798 10 10 BFCERN O=C1c2cccnc2-c2ccc(Cl)cc21 ZINC000082783026 384713510 /nfs/dbraw/zinc/71/35/10/384713510.db2.gz FXPFSQBEYMGUNM-UHFFFAOYSA-N 0 0 215.639 2.946 10 10 BFCERN Cc1ccc(CNc2ccc(N)cc2)o1 ZINC000053035813 386171355 /nfs/dbraw/zinc/17/13/55/386171355.db2.gz HSFGCFYXKFGAPZ-UHFFFAOYSA-N 0 0 202.257 2.782 10 10 BFCERN C[NH2+][C@H](C)c1cc(Br)c(F)cc1[O-] ZINC000307566727 386723568 /nfs/dbraw/zinc/72/35/68/386723568.db2.gz DDARHAUPYPWTFC-RXMQYKEDSA-N 0 0 248.095 2.574 10 10 BFCERN CC(=O)c1cc(N(C)C)ccc1OC(F)(F)F ZINC000575397122 386998370 /nfs/dbraw/zinc/99/83/70/386998370.db2.gz TZJYISVTEKZGDI-UHFFFAOYSA-N 0 0 247.216 2.854 10 10 BFCERN Oc1ccc(Br)c(C(F)F)c1O ZINC000575685398 387371915 /nfs/dbraw/zinc/37/19/15/387371915.db2.gz HYEFQSMDXGJWIK-UHFFFAOYSA-N 0 0 239.015 2.798 10 10 BFCERN CSc1c(Br)ccc(O)c1O ZINC000575686390 387375659 /nfs/dbraw/zinc/37/56/59/387375659.db2.gz NAGITMNANVBYNH-UHFFFAOYSA-N 0 0 235.102 2.582 10 10 BFCERN CC[C@H]([NH2+][C@@H]1C[C@H]1C)c1ccc(F)cc1[O-] ZINC000286193209 387319492 /nfs/dbraw/zinc/31/94/92/387319492.db2.gz RJOWPNXYGFXSAA-JFUSQASVSA-N 0 0 223.291 2.980 10 10 BFCERN C[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000071462848 388443593 /nfs/dbraw/zinc/44/35/93/388443593.db2.gz KBUJAKXSDNJOHU-SCSAIBSYSA-N 0 0 206.072 2.719 10 10 BFCERN CCCCN1CCCc2cc(OC)cc(N)c21 ZINC000082300907 388587041 /nfs/dbraw/zinc/58/70/41/388587041.db2.gz SWGSEHBVKPTVSM-UHFFFAOYSA-N 0 0 234.343 2.830 10 10 BFCERN C[C@@H]1C[C@@H](C)CCN1c1ccc(N)cc1 ZINC000060392672 132368726 /nfs/dbraw/zinc/36/87/26/132368726.db2.gz SZIYGJYLARQKCR-WDEREUQCSA-N 0 0 204.317 2.894 10 10 BFCERN CC(C)[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165148079 167381791 /nfs/dbraw/zinc/38/17/91/167381791.db2.gz JSJJHZTYDJPMGB-SECBINFHSA-N 0 0 211.280 2.665 10 10 BFCERN CC1(C)CCCN1C(=O)CCc1ccc(N)cc1 ZINC000063065508 167899652 /nfs/dbraw/zinc/89/96/52/167899652.db2.gz ONTFMLWCGOHRIP-UHFFFAOYSA-N 0 0 246.354 2.602 10 10 BFCERN CCN(Cc1ccco1)c1ccc(N)cc1 ZINC000042445604 169922199 /nfs/dbraw/zinc/92/21/99/169922199.db2.gz KQHREIUBINESRC-UHFFFAOYSA-N 0 0 216.284 2.888 10 10 BFCERN CC[C@H](Nc1cnn(C)c1)c1ccccc1O ZINC000035737678 171552019 /nfs/dbraw/zinc/55/20/19/171552019.db2.gz HIKAUFFVOQNYSF-LBPRGKRZSA-N 0 0 231.299 2.689 10 10 BFCERN CN(C(=O)c1ccsc1)c1ccc(N)cc1 ZINC000034939050 172345487 /nfs/dbraw/zinc/34/54/87/172345487.db2.gz SAXLRRMTIAHIQC-UHFFFAOYSA-N 0 0 232.308 2.607 10 10 BFCERN COc1ccc(N(C)Cc2ccc(N)cc2)cc1 ZINC000032100290 175135843 /nfs/dbraw/zinc/13/58/43/175135843.db2.gz CDZKKRRRLNHTAL-UHFFFAOYSA-N 0 0 242.322 2.914 10 10 BFCERN COc1ccc(N2Cc3ccc(N)cc3C2)cc1 ZINC000011731077 175140079 /nfs/dbraw/zinc/14/00/79/175140079.db2.gz SFXFEIOQHWALRT-UHFFFAOYSA-N 0 0 240.306 2.798 10 10 BFCERN COc1ccc(O)c([C@@H](C)Nc2cccnc2)c1 ZINC000019884379 175160602 /nfs/dbraw/zinc/16/06/02/175160602.db2.gz GTHIYVRCVRRBRW-SNVBAGLBSA-N 0 0 244.294 2.969 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)CC1CC1 ZINC000049731276 176025028 /nfs/dbraw/zinc/02/50/28/176025028.db2.gz MMIWUBIXMDRYNX-JTQLQIEISA-N 0 0 233.311 2.712 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)c1ccco1 ZINC000038089426 176025320 /nfs/dbraw/zinc/02/53/20/176025320.db2.gz IQFUBPRAQSWNNV-JTQLQIEISA-N 0 0 245.278 2.818 10 10 BFCERN CC(C)Oc1ccc(N2CCC(=O)[C@H](C)C2)cc1 ZINC000049693668 534998403 /nfs/dbraw/zinc/99/84/03/534998403.db2.gz ZRMCTECAMNDUTM-GFCCVEGCSA-N 0 0 247.338 2.889 10 10 BFCERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])c1cccnc1 ZINC000161608330 632104344 /nfs/dbraw/zinc/10/43/44/632104344.db2.gz PBMVQNUFHPHGRX-JTQLQIEISA-N 0 0 246.285 2.777 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCC(F)(F)C1 ZINC000310554395 632755657 /nfs/dbraw/zinc/75/56/57/632755657.db2.gz HNWSMIZEXRFCPR-VIFPVBQESA-N 0 0 245.244 2.809 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCCS1 ZINC000165173070 640545479 /nfs/dbraw/zinc/54/54/79/640545479.db2.gz LJBPGBZETSBWIY-SNVBAGLBSA-N 0 0 241.331 2.517 10 10 BFCERN CCC[C@@H]1C[C@H]1NC(=O)Nc1ccc(N)cc1 ZINC000233302856 642658962 /nfs/dbraw/zinc/65/89/62/642658962.db2.gz BMDCICVFBKLLMH-BXKDBHETSA-N 0 0 233.315 2.579 10 10 BFCERN CC[C@H]([NH3+])c1cc(F)cc(Br)c1[O-] ZINC000095706823 644765400 /nfs/dbraw/zinc/76/54/00/644765400.db2.gz BPHSIECHILDRCQ-QMMMGPOBSA-N 0 0 248.095 2.704 10 10 BFCERN CCC[C@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000238244089 711888317 /nfs/dbraw/zinc/88/83/17/711888317.db2.gz SFJIAKLKGZXSKN-VIFPVBQESA-N 0 0 217.671 2.985 10 10 BFCERN CCC[C@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708440397 712194549 /nfs/dbraw/zinc/19/45/49/712194549.db2.gz AGVIJKRYSTZGAT-QPUJVOFHSA-N 0 0 241.281 2.949 10 10 BFCERN Cc1cc(Cl)c([O-])c([C@@H]2CCC[NH2+]2)c1 ZINC000072202025 178060349 /nfs/dbraw/zinc/06/03/49/178060349.db2.gz CCAXWTBQTCVYIJ-JTQLQIEISA-N 0 0 211.692 2.779 10 10 BFCERN C[C@@H](NO)c1c(O)ccc2ccccc21 ZINC000308763265 342870168 /nfs/dbraw/zinc/87/01/68/342870168.db2.gz UJDZBQBKPHMTLH-MRVPVSSYSA-N 0 0 203.241 2.585 10 10 BFCERN Clc1nccnc1Sc1nccs1 ZINC000043538490 343132377 /nfs/dbraw/zinc/13/23/77/343132377.db2.gz IULQECHVAOCBEL-UHFFFAOYSA-N 0 0 229.717 2.738 10 10 BFCERN CCc1[nH]nc(C(F)(F)F)c1CN=[N+]=[N-] ZINC000409442216 343857427 /nfs/dbraw/zinc/85/74/27/343857427.db2.gz XPMQTGCCNRHRNE-UHFFFAOYSA-N 0 0 219.170 2.801 10 10 BFCERN Cc1[nH]nc(-c2ccco2)c1CN=[N+]=[N-] ZINC000409437838 343848869 /nfs/dbraw/zinc/84/88/69/343848869.db2.gz ALYMDWJZEOCUQS-UHFFFAOYSA-N 0 0 203.205 2.788 10 10 BFCERN [N-]=[N+]=NCc1cc(-c2ccsc2)n[nH]1 ZINC000409443355 343867169 /nfs/dbraw/zinc/86/71/69/343867169.db2.gz LOSIGDHCOWQZHU-UHFFFAOYSA-N 0 0 205.246 2.949 10 10 BFCERN CCC1(CC)OCCc2cc(O)c(O)cc21 ZINC000039098554 168465649 /nfs/dbraw/zinc/46/56/49/168465649.db2.gz OCLIFXCCTRMSOG-UHFFFAOYSA-N 0 0 222.284 2.686 10 10 BFCERN Nc1cc(Cl)nc(Sc2nccs2)c1 ZINC000236346791 344356225 /nfs/dbraw/zinc/35/62/25/344356225.db2.gz ZNJANTZTVMKTRJ-UHFFFAOYSA-N 0 0 243.744 2.925 10 10 BFCERN CN(C)c1ccc(OC(F)(F)F)cc1 ZINC000117904473 344760786 /nfs/dbraw/zinc/76/07/86/344760786.db2.gz OAFMIKGHGPLLIL-UHFFFAOYSA-N 0 0 205.179 2.651 10 10 BFCERN Cc1ccc(OCc2ccc(F)cc2)c(N)n1 ZINC000050440890 178816091 /nfs/dbraw/zinc/81/60/91/178816091.db2.gz YVIXHLSZCDORGB-UHFFFAOYSA-N 0 0 232.258 2.690 10 10 BFCERN CN(N=Nc1ccc(C(N)=O)cc1)C(C)(C)C ZINC000256161366 345765953 /nfs/dbraw/zinc/76/59/53/345765953.db2.gz RSUSQJVKCMVSIG-UHFFFAOYSA-N 0 0 234.303 2.515 10 10 BFCERN COc1cc2c(cc1C(C)C)N(C)CCO2 ZINC000116343807 345772052 /nfs/dbraw/zinc/77/20/52/345772052.db2.gz CHNRRSFDBNXDOR-UHFFFAOYSA-N 0 0 221.300 2.647 10 10 BFCERN CCn1ccc2cc3c(cc21)CCN3C(C)=O ZINC000034432137 345833029 /nfs/dbraw/zinc/83/30/29/345833029.db2.gz FUXANRQWSQEXGS-UHFFFAOYSA-N 0 0 228.295 2.570 10 10 BFCERN Cc1nc2ccc(/N=N\N(C)O)cc2s1 ZINC000045237470 180087216 /nfs/dbraw/zinc/08/72/16/180087216.db2.gz OAJTXIOHROINGH-QXMHVHEDSA-N 0 0 222.273 2.924 10 10 BFCERN Cc1ncsc1CCOCc1ccc(N)cc1 ZINC000019404200 180311144 /nfs/dbraw/zinc/31/11/44/180311144.db2.gz UJQOIKMWKYDUTD-UHFFFAOYSA-N 0 0 248.351 2.793 10 10 BFCERN Cc1cnc(SCc2ccc(N)cc2)nc1 ZINC000042404373 188119403 /nfs/dbraw/zinc/11/94/03/188119403.db2.gz UFSXBWJMNRXQDN-UHFFFAOYSA-N 0 0 231.324 2.660 10 10 BFCERN CC(=O)c1ccc([O-])c(C[N@@H+]2C[C@H]3CC[C@@H]2C3)c1 ZINC000049716398 188153653 /nfs/dbraw/zinc/15/36/53/188153653.db2.gz MROBAENMQGMRFW-SMDDNHRTSA-N 0 0 245.322 2.579 10 10 BFCERN Nc1ccc2c(ccn2Cc2cccnc2)c1 ZINC000036949977 361583127 /nfs/dbraw/zinc/58/31/27/361583127.db2.gz JSIYEWMRXINEBN-UHFFFAOYSA-N 0 0 223.279 2.667 10 10 BFCERN Nc1ccc(N2C(=O)CSC23CCCC3)cc1 ZINC000019413997 181712686 /nfs/dbraw/zinc/71/26/86/181712686.db2.gz MHSOLBFHRIQLRB-UHFFFAOYSA-N 0 0 248.351 2.619 10 10 BFCERN Nc1cnc(SC2CCCC2)s1 ZINC000226768655 371741505 /nfs/dbraw/zinc/74/15/05/371741505.db2.gz KSYASWUEPAAATL-UHFFFAOYSA-N 0 0 200.332 2.760 10 10 BFCERN Oc1ccc(/C=C/c2cccnc2)cc1O ZINC000026261312 183266467 /nfs/dbraw/zinc/26/64/67/183266467.db2.gz MOHHQDGVAPXQTB-ONEGZZNKSA-N 0 0 213.236 2.663 10 10 BFCERN Oc1ccc(NCc2cc(F)ccc2O)cc1 ZINC000083359513 183274406 /nfs/dbraw/zinc/27/44/06/183274406.db2.gz UTHWVNGFUSIQOK-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(NCc2ccc(O)c(F)c2)cc1 ZINC000083359512 183276779 /nfs/dbraw/zinc/27/67/79/183276779.db2.gz SSJXTPZAGOZWRJ-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN [O-]c1cc(F)c(Cl)cc1[C@@H]1CCC[NH2+]1 ZINC000072202112 183259270 /nfs/dbraw/zinc/25/92/70/183259270.db2.gz DFHGVLUKQCHJBH-VIFPVBQESA-N 0 0 215.655 2.609 10 10 BFCERN Oc1cccc(CNc2cccc(F)c2)c1O ZINC000041116375 183291570 /nfs/dbraw/zinc/29/15/70/183291570.db2.gz SENBHFSEVWLRJL-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1cccc(NCc2cc(F)ccc2O)c1 ZINC000083359522 183292532 /nfs/dbraw/zinc/29/25/32/183292532.db2.gz LXOYSKYVDIZQRY-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1cccc(SCc2ccco2)c1O ZINC000090714910 183293654 /nfs/dbraw/zinc/29/36/54/183293654.db2.gz QHARYJJOOJNRKC-UHFFFAOYSA-N 0 0 222.265 2.983 10 10 BFCERN Cc1sc(N)nc1-c1ccc2c(c1)COC2 ZINC000062334233 385169867 /nfs/dbraw/zinc/16/98/67/385169867.db2.gz CEOXZAKMWNTIOV-UHFFFAOYSA-N 0 0 232.308 2.731 10 10 BFCERN Cc1ccc(N)cc1Cc1ccc(N)cc1 ZINC000033609011 385253403 /nfs/dbraw/zinc/25/34/03/385253403.db2.gz SJGGHASKJNUCMZ-UHFFFAOYSA-N 0 0 212.296 2.750 10 10 BFCERN O=C1CCC(Sc2nccs2)CC1 ZINC000307612288 386754677 /nfs/dbraw/zinc/75/46/77/386754677.db2.gz HWTIQANZGQUNFE-UHFFFAOYSA-N 0 0 213.327 2.747 10 10 BFCERN CC(=O)c1cc(OC(F)(F)F)ccc1N(C)C ZINC000575397068 386998997 /nfs/dbraw/zinc/99/89/97/386998997.db2.gz FABMQFYNTWRWCI-UHFFFAOYSA-N 0 0 247.216 2.854 10 10 BFCERN CC[C@H]([NH2+][C@H]1C[C@@H]1C)c1ccc(F)cc1[O-] ZINC000286193220 387319063 /nfs/dbraw/zinc/31/90/63/387319063.db2.gz RJOWPNXYGFXSAA-UWJYBYFXSA-N 0 0 223.291 2.980 10 10 BFCERN Nc1ccc(NCCC(F)(F)F)cc1 ZINC000059538905 388398648 /nfs/dbraw/zinc/39/86/48/388398648.db2.gz KISJNKQVOUFWBA-UHFFFAOYSA-N 0 0 204.195 2.633 10 10 BFCERN CC[C@@H](C)[C@@H](C)NC(=O)CCc1ccc(N)cc1 ZINC000042551023 170771089 /nfs/dbraw/zinc/77/10/89/170771089.db2.gz YMTNPRXQVKLSHI-VXGBXAGGSA-N 0 0 248.370 2.752 10 10 BFCERN CC[C@@H](C)c1cccc(Cn2cncn2)c1O ZINC000005337013 170805813 /nfs/dbraw/zinc/80/58/13/170805813.db2.gz AYIKMDOWFCWURM-SNVBAGLBSA-N 0 0 231.299 2.546 10 10 BFCERN CCc1csc(NCCc2ccc(N)cc2)n1 ZINC000061894941 171932705 /nfs/dbraw/zinc/93/27/05/171932705.db2.gz ATNADJPKOGSROO-UHFFFAOYSA-N 0 0 247.367 2.942 10 10 BFCERN CN(Cc1ccc(N)cc1)C(=O)c1cccs1 ZINC000035360194 172853688 /nfs/dbraw/zinc/85/36/88/172853688.db2.gz NSCIHHPARPLAJE-UHFFFAOYSA-N 0 0 246.335 2.603 10 10 BFCERN COc1ccc(N(C)C(F)(F)F)cc1 ZINC000095076255 175136699 /nfs/dbraw/zinc/13/66/99/175136699.db2.gz ZMFJOAJSKGCGJY-UHFFFAOYSA-N 0 0 205.179 2.651 10 10 BFCERN C[C@@H](Nc1c(N)cccc1Cl)[C@@H]1CCCO1 ZINC000035734669 175929052 /nfs/dbraw/zinc/92/90/52/175929052.db2.gz OBXJVGZIYYPDTJ-KCJUWKMLSA-N 0 0 240.734 2.902 10 10 BFCERN C[C@@](O)(COc1ccc(N)cc1)c1ccccc1 ZINC000052098987 176520317 /nfs/dbraw/zinc/52/03/17/176520317.db2.gz RLHWFAHYBQKVQR-OAHLLOKOSA-N 0 0 243.306 2.555 10 10 BFCERN C[C@H](c1ccccc1O)N(C)C(=O)CC1CC1 ZINC000049731277 177042665 /nfs/dbraw/zinc/04/26/65/177042665.db2.gz MMIWUBIXMDRYNX-SNVBAGLBSA-N 0 0 233.311 2.712 10 10 BFCERN CCOc1ccc(N2CCC(=O)[C@@H](C)C2)cc1 ZINC000049693411 535734887 /nfs/dbraw/zinc/73/48/87/535734887.db2.gz FMPYVGOOHAPJBP-NSHDSACASA-N 0 0 233.311 2.501 10 10 BFCERN CCCOCn1ccc2cc(N)ccc21 ZINC000709725799 583592395 /nfs/dbraw/zinc/59/23/95/583592395.db2.gz WCFMHXCRAHWOEW-UHFFFAOYSA-N 0 0 204.273 2.608 10 10 BFCERN CCOC(=O)/C=C(\C)c1ccc(N(C)C)cc1 ZINC000757189224 586435150 /nfs/dbraw/zinc/43/51/50/586435150.db2.gz FXGWJMDUDGMLQB-ZHACJKMWSA-N 0 0 233.311 2.719 10 10 BFCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])c1ccccn1 ZINC000161608184 633009673 /nfs/dbraw/zinc/00/96/73/633009673.db2.gz RNDYQVQSSISSKW-SNVBAGLBSA-N 0 0 246.285 2.777 10 10 BFCERN C[C@@H](C[NH2+]Cc1cccc(F)c1[O-])C1CC1 ZINC000163169713 636081893 /nfs/dbraw/zinc/08/18/93/636081893.db2.gz QYBGGFVPZKYVHP-VIFPVBQESA-N 0 0 223.291 2.667 10 10 BFCERN CC[C@H](NC(=O)Nc1ccc(N)cc1)C(C)C ZINC000042594491 637293966 /nfs/dbraw/zinc/29/39/66/637293966.db2.gz FSKMADRGBCFKQJ-LBPRGKRZSA-N 0 0 235.331 2.825 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CCC(F)(F)F ZINC000165162994 640542601 /nfs/dbraw/zinc/54/26/01/640542601.db2.gz JQJYMGKGVCLPGP-UHFFFAOYSA-N 0 0 237.196 2.573 10 10 BFCERN CCC[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165147158 640542908 /nfs/dbraw/zinc/54/29/08/640542908.db2.gz HCHBZTATSXHTHN-SECBINFHSA-N 0 0 211.280 2.810 10 10 BFCERN CC(C)[C@@H](C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165166876 640543219 /nfs/dbraw/zinc/54/32/19/640543219.db2.gz HNSOTKWHCBEFHQ-JTQLQIEISA-N 0 0 225.307 2.913 10 10 BFCERN Cc1ccc(NCc2cccc(F)c2O)cn1 ZINC000083358591 643439606 /nfs/dbraw/zinc/43/96/06/643439606.db2.gz OFWURCYJOMTWRK-UHFFFAOYSA-N 0 0 232.258 2.847 10 10 BFCERN Cc1cc(O)ccc1NCc1cccc(O)c1O ZINC000080361738 178200336 /nfs/dbraw/zinc/20/03/36/178200336.db2.gz XPVIUABMRKPKFT-UHFFFAOYSA-N 0 0 245.278 2.724 10 10 BFCERN Cc1cc([N+](=O)[O-])cnc1Nc1ccc(N)cc1 ZINC000052812150 178274988 /nfs/dbraw/zinc/27/49/88/178274988.db2.gz KZHQRDOUNYBBDD-UHFFFAOYSA-N 0 0 244.254 2.624 10 10 BFCERN CCC(CC)N(C)C(=O)Nc1ccc(N)cc1 ZINC000036789561 168367203 /nfs/dbraw/zinc/36/72/03/168367203.db2.gz FMUSKZXNCYVXRS-UHFFFAOYSA-N 0 0 235.331 2.921 10 10 BFCERN Cc1ccc(C)n1-c1cc(N)ccc1F ZINC000009239655 178509210 /nfs/dbraw/zinc/50/92/10/178509210.db2.gz MYITZISSBTZHNF-UHFFFAOYSA-N 0 0 204.248 2.815 10 10 BFCERN Nc1ccc2c(ccn2Cc2ccccn2)c1 ZINC000034978310 343282382 /nfs/dbraw/zinc/28/23/82/343282382.db2.gz VOFKPTKMANLCOY-UHFFFAOYSA-N 0 0 223.279 2.667 10 10 BFCERN [O-]c1c(F)ccc(C(F)(F)F)c1[C@H]1CC[NH2+]1 ZINC000309348292 343303006 /nfs/dbraw/zinc/30/30/06/343303006.db2.gz MVQOJAUIFBWKNR-SSDOTTSWSA-N 0 0 235.180 2.585 10 10 BFCERN Cc1[nH]nc(-c2ccccn2)c1CN=[N+]=[N-] ZINC000409439187 343846513 /nfs/dbraw/zinc/84/65/13/343846513.db2.gz HMRNYHUAQLOVND-UHFFFAOYSA-N 0 0 214.232 2.590 10 10 BFCERN Oc1ccccc1Sc1nccs1 ZINC000050047130 344621046 /nfs/dbraw/zinc/62/10/46/344621046.db2.gz TVGYPJCFMSDMDC-UHFFFAOYSA-N 0 0 209.295 3.000 10 10 BFCERN CCC[C@@H]([NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000238230988 344994816 /nfs/dbraw/zinc/99/48/16/344994816.db2.gz QKXJBSGEYBSIOV-SECBINFHSA-N 0 0 217.671 2.985 10 10 BFCERN C[C@H]1C[C@H]1Cn1ccc2cc(N)ccc21 ZINC000722661864 537928722 /nfs/dbraw/zinc/92/87/22/537928722.db2.gz ANVNRYWVXXOMDY-ONGXEEELSA-N 0 0 200.285 2.880 10 10 BFCERN Cc1coc2c1C(=O)c1c(C)cccc1C2=O ZINC000014587446 179213816 /nfs/dbraw/zinc/21/38/16/179213816.db2.gz CPZYZLPKCIMJGW-UHFFFAOYSA-N 0 0 226.231 2.672 10 10 BFCERN Nc1ccc(CC(=O)c2ccsc2)cc1 ZINC000167842959 348074293 /nfs/dbraw/zinc/07/42/93/348074293.db2.gz PMRBPFLIYVWCGU-UHFFFAOYSA-N 0 0 217.293 2.756 10 10 BFCERN Cc1cccnc1CCOc1ccc(N)cc1 ZINC000039596554 179370121 /nfs/dbraw/zinc/37/01/21/179370121.db2.gz XVOPKNHFHUOKCP-UHFFFAOYSA-N 0 0 228.295 2.594 10 10 BFCERN CC(C)(F)Cn1ccc2cc(N)ccc21 ZINC000725250028 538022896 /nfs/dbraw/zinc/02/28/96/538022896.db2.gz SVISZKGIZNKXPU-UHFFFAOYSA-N 0 0 206.264 2.972 10 10 BFCERN Cc1csc(NCc2ccccc2O)n1 ZINC000083350506 179788480 /nfs/dbraw/zinc/78/84/80/179788480.db2.gz KWGSIHQPBYEXCY-UHFFFAOYSA-N 0 0 220.297 2.769 10 10 BFCERN c1ccc([C@H]2CNc3ccccc3N2)nc1 ZINC000616680221 351247195 /nfs/dbraw/zinc/24/71/95/351247195.db2.gz LGAYHKLKTHEASI-CYBMUJFWSA-N 0 0 211.268 2.660 10 10 BFCERN CC(=O)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000057492293 188484142 /nfs/dbraw/zinc/48/41/42/188484142.db2.gz CLKRECFJTSUZKZ-UHFFFAOYSA-N 0 0 204.269 2.756 10 10 BFCERN CC(C)C(=O)C(=O)c1ccc(Cl)cc1 ZINC000057496384 188484252 /nfs/dbraw/zinc/48/42/52/188484252.db2.gz MSNJWBLGORWZFY-UHFFFAOYSA-N 0 0 210.660 2.748 10 10 BFCERN Nc1ccc(CCc2nccs2)cc1 ZINC000082532186 181706316 /nfs/dbraw/zinc/70/63/16/181706316.db2.gz PZPBFKFGFBJTSB-UHFFFAOYSA-N 0 0 204.298 2.511 10 10 BFCERN OCc1ccc(NCc2cccc(F)c2O)cc1 ZINC000083376629 183166296 /nfs/dbraw/zinc/16/62/96/183166296.db2.gz QNIFBXURVNWZKR-UHFFFAOYSA-N 0 0 247.269 2.636 10 10 BFCERN Oc1ccc(C2=NN[C@@H](c3cccs3)C2)cc1 ZINC000038212479 183268511 /nfs/dbraw/zinc/26/85/11/183268511.db2.gz MMWDGORNVLUSIC-GFCCVEGCSA-N 0 0 244.319 2.892 10 10 BFCERN Oc1ccc(Cc2ccccc2)cc1O ZINC000029571161 183272429 /nfs/dbraw/zinc/27/24/29/183272429.db2.gz HCSSDUQWTFKBLY-UHFFFAOYSA-N 0 0 200.237 2.689 10 10 BFCERN Oc1ccc(NCc2cccc(F)c2O)cc1 ZINC000083359515 183276597 /nfs/dbraw/zinc/27/65/97/183276597.db2.gz SIVSGJHRZPUEMO-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(NCc2cccc(O)c2)cc1 ZINC000037131966 183276612 /nfs/dbraw/zinc/27/66/12/183276612.db2.gz LUPXUIKDMNKIPG-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN O=c1cc2[nH]cc(-c3ccccc3)[nH]c-2cc1=O ZINC000026271128 183262964 /nfs/dbraw/zinc/26/29/64/183262964.db2.gz DZMKFBCCDVVFPB-UHFFFAOYSA-N 0 0 238.246 2.708 10 10 BFCERN O=Cc1cc(-c2ccccc2)cc(O)c1O ZINC000039097503 384103483 /nfs/dbraw/zinc/10/34/83/384103483.db2.gz OBVJFUFNIJPQTP-UHFFFAOYSA-N 0 0 214.220 2.577 10 10 BFCERN [O-]c1c(Cl)ccc(F)c1[C@H]1CCC[NH2+]1 ZINC000072202121 384812543 /nfs/dbraw/zinc/81/25/43/384812543.db2.gz YLQFWSGVPYQOCF-MRVPVSSYSA-N 0 0 215.655 2.609 10 10 BFCERN CCC[C@@H]1C[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000226612559 386343876 /nfs/dbraw/zinc/34/38/76/386343876.db2.gz PNJIOXSWXRTRTM-BXKDBHETSA-N 0 0 223.291 2.810 10 10 BFCERN CCC1(C[NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000226613819 386345054 /nfs/dbraw/zinc/34/50/54/386345054.db2.gz HALUKGZWXSIRNH-UHFFFAOYSA-N 0 0 223.291 2.811 10 10 BFCERN [NH3+][C@H](CCF)c1ccc(Br)cc1O ZINC000575438976 387121562 /nfs/dbraw/zinc/12/15/62/387121562.db2.gz HOGOTGIFUGSBAR-MRVPVSSYSA-N 0 0 248.095 2.514 10 10 BFCERN CC(C)[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165148204 388250990 /nfs/dbraw/zinc/25/09/90/388250990.db2.gz JSJJHZTYDJPMGB-VIFPVBQESA-N 0 0 211.280 2.665 10 10 BFCERN CNc1ccccc1C(=O)c1ccccc1 ZINC000001514111 388585983 /nfs/dbraw/zinc/58/59/83/388585983.db2.gz AGKPGIOZNCJFTQ-UHFFFAOYSA-N 0 0 211.264 2.959 10 10 BFCERN CCc1ccc(N=Nc2c(N)n[nH]c2N)cc1 ZINC000254509370 388809713 /nfs/dbraw/zinc/80/97/13/388809713.db2.gz VGQGKGZUPHDZDD-UHFFFAOYSA-N 0 0 230.275 2.552 10 10 BFCERN Nc1cccc(Br)c1NC1CCC1 ZINC000575490838 388915779 /nfs/dbraw/zinc/91/57/79/388915779.db2.gz VPAWPZTXZLJPKZ-UHFFFAOYSA-N 0 0 241.132 2.996 10 10 BFCERN CCC(=O)C(=O)c1ccc(Cl)s1 ZINC000057491411 168196796 /nfs/dbraw/zinc/19/67/96/168196796.db2.gz OIRXLMIMQGJRRZ-UHFFFAOYSA-N 0 0 202.662 2.563 10 10 BFCERN CC[C@H](C)C(=O)N(CC)Cc1ccc(N)cc1 ZINC000035361160 171247246 /nfs/dbraw/zinc/24/72/46/171247246.db2.gz MVSUIJNTVQBGBZ-NSHDSACASA-N 0 0 234.343 2.663 10 10 BFCERN COC(=O)C(=Cc1ccc(F)cc1)N=[N+]=[N-] ZINC000060082703 173494127 /nfs/dbraw/zinc/49/41/27/173494127.db2.gz WPULPDIWLBMXAN-RMKNXTFCSA-N 0 0 221.191 2.650 10 10 BFCERN COc1c(N)cc(N(C)C)c(Cl)c1Cl ZINC000083227950 174933191 /nfs/dbraw/zinc/93/31/91/174933191.db2.gz NGIFWYWQFPPJOK-UHFFFAOYSA-N 0 0 235.114 2.650 10 10 BFCERN COc1ccc(-c2ccccc2)c(O)c1O ZINC000039119112 175035064 /nfs/dbraw/zinc/03/50/64/175035064.db2.gz NCNUTRKTFKVEER-UHFFFAOYSA-N 0 0 216.236 2.773 10 10 BFCERN COc1ccc(N2CCCC2)cc1Cl ZINC000082712942 175139629 /nfs/dbraw/zinc/13/96/29/175139629.db2.gz XBPGFHLSPFMVFY-UHFFFAOYSA-N 0 0 211.692 2.949 10 10 BFCERN COc1ccc(O)c(CNc2cccc(O)c2)c1 ZINC000020194317 175158681 /nfs/dbraw/zinc/15/86/81/175158681.db2.gz JGDFMCMTDQWDFW-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccc(O)c(CNc2cnccc2C)c1 ZINC000071413525 175159492 /nfs/dbraw/zinc/15/94/92/175159492.db2.gz DGUWBKQDXIIXMR-UHFFFAOYSA-N 0 0 244.294 2.716 10 10 BFCERN COc1cccc(NCc2cccc(O)c2O)c1 ZINC000041116450 175279379 /nfs/dbraw/zinc/27/93/79/175279379.db2.gz QYCWHGBSNKGCPZ-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccccc1OCCc1ccc(N)cc1 ZINC000035677316 175341956 /nfs/dbraw/zinc/34/19/56/175341956.db2.gz MQCKQGQTRAUXEW-UHFFFAOYSA-N 0 0 243.306 2.899 10 10 BFCERN C[C@@H]1CCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165163267 176131853 /nfs/dbraw/zinc/13/18/53/176131853.db2.gz DUDFMWZHSKMIJR-SKDRFNHKSA-N 0 0 223.291 2.810 10 10 BFCERN Nc1ccc(Oc2ccnnc2Cl)cc1 ZINC000299890310 527497551 /nfs/dbraw/zinc/49/75/51/527497551.db2.gz XNBSUUXBUFDIBT-UHFFFAOYSA-N 0 0 221.647 2.505 10 10 BFCERN CCOc1ccc(N2CCC(=O)C[C@@H]2C)cc1 ZINC000049694257 535735582 /nfs/dbraw/zinc/73/55/82/535735582.db2.gz JJZZSWDFTJMCSO-NSHDSACASA-N 0 0 233.311 2.643 10 10 BFCERN CC(C)C[C@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000757147072 582530518 /nfs/dbraw/zinc/53/05/18/582530518.db2.gz WQCUZDKYRYACIL-JTQLQIEISA-N 0 0 215.243 2.716 10 10 BFCERN Cc1ccncc1NCc1cc(F)ccc1O ZINC000083358584 631423031 /nfs/dbraw/zinc/42/30/31/631423031.db2.gz ZEAMCEXXMFZWCZ-UHFFFAOYSA-N 0 0 232.258 2.847 10 10 BFCERN CC[C@H]([NH3+])c1cc(Br)cc(F)c1[O-] ZINC000095706633 636052935 /nfs/dbraw/zinc/05/29/35/636052935.db2.gz RCPJRYYKOVKOME-QMMMGPOBSA-N 0 0 248.095 2.704 10 10 BFCERN [NH3+][C@H](c1cc(Cl)c(F)cc1[O-])C1CC1 ZINC000238570348 642821363 /nfs/dbraw/zinc/82/13/63/642821363.db2.gz VJDOYSCQEYBULM-JTQLQIEISA-N 0 0 215.655 2.595 10 10 BFCERN CC[C@H]([NH3+])c1cc(Cl)c(F)cc1[O-] ZINC000238311935 711889259 /nfs/dbraw/zinc/88/92/59/711889259.db2.gz GOQSGVKDWUHQMD-QMMMGPOBSA-N 0 0 203.644 2.595 10 10 BFCERN Cc1cc(Cl)c([O-])c([C@H]2CCC[NH2+]2)c1 ZINC000072202026 178060670 /nfs/dbraw/zinc/06/06/70/178060670.db2.gz CCAXWTBQTCVYIJ-SNVBAGLBSA-N 0 0 211.692 2.779 10 10 BFCERN Cc1cc(SCc2ccc(N)cc2)n(C)n1 ZINC000052308546 178218567 /nfs/dbraw/zinc/21/85/67/178218567.db2.gz OPSXSAQEPJVTMS-UHFFFAOYSA-N 0 0 233.340 2.603 10 10 BFCERN C[C@@H](Nc1ccc(N)cc1)c1ccccn1 ZINC000035694681 342756232 /nfs/dbraw/zinc/75/62/32/342756232.db2.gz ZGFKADOBZJNVKW-SNVBAGLBSA-N 0 0 213.284 2.837 10 10 BFCERN CC(=O)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000039248949 346875446 /nfs/dbraw/zinc/87/54/46/346875446.db2.gz QRIOPJAROYSIMT-UHFFFAOYSA-N 0 0 217.051 2.765 10 10 BFCERN NC(=O)N=NCc1cc(Br)cs1 ZINC000585087262 344123263 /nfs/dbraw/zinc/12/32/63/344123263.db2.gz HSKSQWSOXGBAAX-UHFFFAOYSA-N 0 0 248.105 2.542 10 10 BFCERN Cc1ccc(COc2cccnc2N)cc1C ZINC000034081117 178643950 /nfs/dbraw/zinc/64/39/50/178643950.db2.gz BCUNAOZLSIUGML-UHFFFAOYSA-N 0 0 228.295 2.860 10 10 BFCERN CC[C@@H](NO)c1c(O)ccc2ccccc21 ZINC000309364319 347041675 /nfs/dbraw/zinc/04/16/75/347041675.db2.gz NFHYMSXYMYARIK-LLVKDONJSA-N 0 0 217.268 2.975 10 10 BFCERN [O-]c1cc(F)c(F)c(F)c1[C@@H]1CCCC[NH2+]1 ZINC000309380652 347045486 /nfs/dbraw/zinc/04/54/86/347045486.db2.gz JQFLNKIKFMWVFP-ZETCQYMHSA-N 0 0 231.217 2.624 10 10 BFCERN CCC[C@H]([NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000238242435 344999270 /nfs/dbraw/zinc/99/92/70/344999270.db2.gz PIZYGKFSOYMIES-QMMMGPOBSA-N 0 0 217.671 2.985 10 10 BFCERN [O-]c1c(Cl)c(Cl)ccc1[C@@H]1CC[NH2+]1 ZINC000238718880 345116731 /nfs/dbraw/zinc/11/67/31/345116731.db2.gz HDKAQRHMIHPDBZ-ZETCQYMHSA-N 0 0 218.083 2.733 10 10 BFCERN [O-]c1c(Cl)cc(F)cc1[C@@H]1CCC[NH2+]1 ZINC000072202116 187442155 /nfs/dbraw/zinc/44/21/55/187442155.db2.gz MSSXDFLUJVSWLB-VIFPVBQESA-N 0 0 215.655 2.609 10 10 BFCERN Oc1cc(Br)cc(Cl)c1O ZINC000306707435 350854649 /nfs/dbraw/zinc/85/46/49/350854649.db2.gz MITREKDXHAESMR-UHFFFAOYSA-N 0 0 223.453 2.514 10 10 BFCERN Cc1ccc(COc2ccc(N)cc2)o1 ZINC000038055629 187772671 /nfs/dbraw/zinc/77/26/71/187772671.db2.gz STKPFZWQXYMXJE-UHFFFAOYSA-N 0 0 203.241 2.749 10 10 BFCERN CC(C)(C)OC(=O)C(CN=[N+]=[N-])CN=[N+]=[N-] ZINC000071373255 188130921 /nfs/dbraw/zinc/13/09/21/188130921.db2.gz JLYAKSPHWOXWKV-UHFFFAOYSA-N 0 0 226.240 2.565 10 10 BFCERN CC(=O)[C@@]1(/N=N/c2ccccc2)N=C1C ZINC000103186841 188150230 /nfs/dbraw/zinc/15/02/30/188150230.db2.gz XCJYCDKBILIEAX-CLMBFONXSA-N 0 0 201.229 2.530 10 10 BFCERN Nc1[nH]c(=O)sc1N=Nc1ccccc1 ZINC000035576018 181207673 /nfs/dbraw/zinc/20/76/73/181207673.db2.gz RYZANGRAPIKWMV-PSISUFTRSA-N 0 0 220.257 2.530 10 10 BFCERN Oc1ccc(/C=C/C(F)(F)F)cc1O ZINC000584609812 358271960 /nfs/dbraw/zinc/27/19/60/358271960.db2.gz YKHOQSAKXPSDAJ-ONEGZZNKSA-N 0 0 204.147 2.673 10 10 BFCERN CC[C@H](c1ccccc1O)[N@@H+]1CCCOCC1 ZINC000134187404 358781584 /nfs/dbraw/zinc/78/15/84/358781584.db2.gz QYUPUYURPAQYDJ-CYBMUJFWSA-N 0 0 235.327 2.566 10 10 BFCERN CC[C@@H](c1ccccc1O)[N@@H+]1CCCO[C@H](C)C1 ZINC000134150891 358781964 /nfs/dbraw/zinc/78/19/64/358781964.db2.gz ZPXYMBQJHNFFEH-OCCSQVGLSA-N 0 0 249.354 2.954 10 10 BFCERN Cn1c2ccccc2nc1Oc1ccc(N)cc1 ZINC000079048786 368467184 /nfs/dbraw/zinc/46/71/84/368467184.db2.gz INSXBKZWIUEBIN-UHFFFAOYSA-N 0 0 239.278 2.948 10 10 BFCERN S=C1C(c2ccccc2)=S=C2C=CC=CN12 ZINC000377806009 370989561 /nfs/dbraw/zinc/98/95/61/370989561.db2.gz PTCAKNKMCDJJRL-UHFFFAOYSA-N 0 0 243.356 2.797 10 10 BFCERN [O-]c1c(Cl)cc(F)cc1[C@H]1CCCC[NH2+]1 ZINC000216447334 371755667 /nfs/dbraw/zinc/75/56/67/371755667.db2.gz ZLYQDLJCYYRZBU-SNVBAGLBSA-N 0 0 229.682 2.999 10 10 BFCERN Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000000014989 183265665 /nfs/dbraw/zinc/26/56/65/183265665.db2.gz RZPNUGYTWCJSIR-OWOJBTEDSA-N 0 0 228.247 2.974 10 10 BFCERN Oc1ccc(Cl)cc1CNCC(F)(F)F ZINC000019512227 183273500 /nfs/dbraw/zinc/27/35/00/183273500.db2.gz ICMKRMCRGSQRDI-UHFFFAOYSA-N 0 0 239.624 2.698 10 10 BFCERN Oc1cccc(-c2nc3ccccc3[nH]2)c1O ZINC000126578224 183287639 /nfs/dbraw/zinc/28/76/39/183287639.db2.gz VVGBEMSCSVQJSX-UHFFFAOYSA-N 0 0 226.235 2.641 10 10 BFCERN Fc1cc(Sc2nccs2)ccn1 ZINC000227647086 384091009 /nfs/dbraw/zinc/09/10/09/384091009.db2.gz JMHVFYTZJLXGAB-UHFFFAOYSA-N 0 0 212.274 2.828 10 10 BFCERN CSc1cc(Br)cc(O)c1O ZINC000575687711 384620743 /nfs/dbraw/zinc/62/07/43/384620743.db2.gz XLAPVIOBLVVZTD-UHFFFAOYSA-N 0 0 235.102 2.582 10 10 BFCERN [O-]c1c(Cl)cc(F)cc1[C@H]1CCC[NH2+]1 ZINC000072202117 384811523 /nfs/dbraw/zinc/81/15/23/384811523.db2.gz MSSXDFLUJVSWLB-SECBINFHSA-N 0 0 215.655 2.609 10 10 BFCERN Nc1ccc(OCC(F)(F)C(F)(F)F)cc1 ZINC000072265906 384888153 /nfs/dbraw/zinc/88/81/53/384888153.db2.gz HHOXHHOUCGUCBJ-UHFFFAOYSA-N 0 0 241.159 2.845 10 10 BFCERN CCN(CC)N=Nc1ccc2c[nH]nc2c1 ZINC000215900326 385852098 /nfs/dbraw/zinc/85/20/98/385852098.db2.gz YRSDACQUPYJEJI-SQFISAMPSA-N 0 0 217.276 2.903 10 10 BFCERN [NH3+][C@@H](CC(F)F)c1cccc(Cl)c1[O-] ZINC000575437843 387111344 /nfs/dbraw/zinc/11/13/44/387111344.db2.gz WHXBOLGUDMYMFO-ZETCQYMHSA-N 0 0 221.634 2.701 10 10 BFCERN [NH3+][C@@H](CCF)c1cccc(Br)c1[O-] ZINC000575440495 387135469 /nfs/dbraw/zinc/13/54/69/387135469.db2.gz ZBTJOIJZQLWKTR-QMMMGPOBSA-N 0 0 248.095 2.514 10 10 BFCERN C[C@@H]1[C@@H](C)CCCN1c1ccc(N)cc1 ZINC000060117111 132368837 /nfs/dbraw/zinc/36/88/37/132368837.db2.gz XOWPLTYDDCBUAJ-WDEREUQCSA-N 0 0 204.317 2.894 10 10 BFCERN COc1cc(CNc2ccc(O)cc2)ccc1O ZINC000037131803 174986612 /nfs/dbraw/zinc/98/66/12/174986612.db2.gz WXMJAZYKEJESRY-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccc(N2CCCCCC2)cc1N ZINC000032013702 175139114 /nfs/dbraw/zinc/13/91/14/175139114.db2.gz CIQKWPZHUDSPRV-UHFFFAOYSA-N 0 0 220.316 2.658 10 10 BFCERN COc1cccc(COCc2ccc(N)cc2)c1 ZINC000019512556 175270009 /nfs/dbraw/zinc/27/00/09/175270009.db2.gz UHFFYTGOSYQWRL-UHFFFAOYSA-N 0 0 243.306 2.994 10 10 BFCERN COc1ccccc1N(C)Cc1ccc(N)cc1 ZINC000032100284 175335994 /nfs/dbraw/zinc/33/59/94/175335994.db2.gz TVHMPDYDQOVCMS-UHFFFAOYSA-N 0 0 242.322 2.914 10 10 BFCERN COc1ccccc1NCc1cccc(O)c1O ZINC000041116233 175337707 /nfs/dbraw/zinc/33/77/07/175337707.db2.gz FANMNIMQHPWBKY-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN C[C@H](c1ccccc1O)N(C)C(=O)C(C)(C)C ZINC000038089407 177042397 /nfs/dbraw/zinc/04/23/97/177042397.db2.gz PDONUHILSLEFOF-SNVBAGLBSA-N 0 0 235.327 2.958 10 10 BFCERN CC(C)C[C@@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000757147080 582530574 /nfs/dbraw/zinc/53/05/74/582530574.db2.gz WQCUZDKYRYACIL-SNVBAGLBSA-N 0 0 215.243 2.716 10 10 BFCERN COc1ccc(N2CCC(=O)C[C@@H]2C)cc1C ZINC000049713982 536667629 /nfs/dbraw/zinc/66/76/29/536667629.db2.gz QNWAMUNCZGGPTF-NSHDSACASA-N 0 0 233.311 2.561 10 10 BFCERN Cc1occc1-c1[nH]nc(N)c1C(C)C ZINC000123393220 589695874 /nfs/dbraw/zinc/69/58/74/589695874.db2.gz PDBBGSVCHNUJSC-UHFFFAOYSA-N 0 0 205.261 2.684 10 10 BFCERN CC1(C)C[C@@H]1c1noc(Cc2ccc(N)cc2)n1 ZINC000225475756 635409611 /nfs/dbraw/zinc/40/96/11/635409611.db2.gz AIFUVJLTHPBVQG-LLVKDONJSA-N 0 0 243.310 2.756 10 10 BFCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])c1cccnc1 ZINC000161608444 632102566 /nfs/dbraw/zinc/10/25/66/632102566.db2.gz PBMVQNUFHPHGRX-SNVBAGLBSA-N 0 0 246.285 2.777 10 10 BFCERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])c1ccccn1 ZINC000161608051 632103344 /nfs/dbraw/zinc/10/33/44/632103344.db2.gz RNDYQVQSSISSKW-JTQLQIEISA-N 0 0 246.285 2.777 10 10 BFCERN CC1(C)C[C@]1(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000701970226 712033748 /nfs/dbraw/zinc/03/37/48/712033748.db2.gz WOXYCXDDGXPBOH-ZDUSSCGKSA-N 0 0 223.291 2.810 10 10 BFCERN C[C@@H]1CC[C@H](C)[N@H+]1Cc1cccc(F)c1[O-] ZINC000706499829 712148034 /nfs/dbraw/zinc/14/80/34/712148034.db2.gz SQUMIQJSYUUXKS-AOOOYVTPSA-N 0 0 223.291 2.904 10 10 BFCERN C[C@@H]1CC[C@@H](C)[NH+]1Cc1cccc(F)c1[O-] ZINC000706499830 712148237 /nfs/dbraw/zinc/14/82/37/712148237.db2.gz SQUMIQJSYUUXKS-NXEZZACHSA-N 0 0 223.291 2.904 10 10 BFCERN Cc1ccc(CC[NH2+]Cc2cccc(F)c2[O-])o1 ZINC000709749791 712217673 /nfs/dbraw/zinc/21/76/73/712217673.db2.gz AIPJGUWGFYQQHS-UHFFFAOYSA-N 0 0 249.285 2.765 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C1(C2CC2)CCC1 ZINC000717830212 712682615 /nfs/dbraw/zinc/68/26/15/712682615.db2.gz PPIHWHZBHZBXNE-UHFFFAOYSA-N 0 0 235.302 2.954 10 10 BFCERN Cc1ccc(C(=O)COc2ccc(N)cc2)cc1 ZINC000031897611 178373058 /nfs/dbraw/zinc/37/30/58/178373058.db2.gz XAIRZSQXGFFRCI-UHFFFAOYSA-N 0 0 241.290 2.839 10 10 BFCERN CC1(C)CC[C@H]2C(=O)C(=O)c3ccccc3[C@@H]2O1 ZINC000003596269 342734960 /nfs/dbraw/zinc/73/49/60/342734960.db2.gz FGGFBHJNRSCDBK-FZMZJTMJSA-N 0 0 244.290 2.698 10 10 investigational BFCERN Nc1ccc(COc2cccc(F)c2)cc1 ZINC000019255523 343140620 /nfs/dbraw/zinc/14/06/20/343140620.db2.gz ZOXYFVJGXGWVRT-UHFFFAOYSA-N 0 0 217.243 2.987 10 10 BFCERN CC1(CF)CCN(c2ccc(N)cc2)CC1 ZINC000409425966 343820800 /nfs/dbraw/zinc/82/08/00/343820800.db2.gz BOOUDTGYFOHQCN-UHFFFAOYSA-N 0 0 222.307 2.845 10 10 BFCERN Nc1ccc(N(C2CC2)[C@@H]2CCSC2)cc1 ZINC000409433627 343829782 /nfs/dbraw/zinc/82/97/82/343829782.db2.gz MZQLWCLBXCLWQN-CYBMUJFWSA-N 0 0 234.368 2.743 10 10 BFCERN Cc1[nH]nc(-c2ccoc2)c1CN=[N+]=[N-] ZINC000409438659 343844960 /nfs/dbraw/zinc/84/49/60/343844960.db2.gz DQSWVLOYXUJLEJ-UHFFFAOYSA-N 0 0 203.205 2.788 10 10 BFCERN Cc1ccc(CNc2ccc(N)cc2)cn1 ZINC000062052357 178637703 /nfs/dbraw/zinc/63/77/03/178637703.db2.gz FAEXFAJTBJFNOU-UHFFFAOYSA-N 0 0 213.284 2.584 10 10 BFCERN CC(C)CNC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000095936598 344358259 /nfs/dbraw/zinc/35/82/59/344358259.db2.gz KPXWXLBMKCVYHL-YFHOEESVSA-N 0 0 246.354 2.538 10 10 BFCERN CN(C)c1ccc(OC(F)(F)F)cc1C#N ZINC000396121969 344608940 /nfs/dbraw/zinc/60/89/40/344608940.db2.gz SILDUDPUZGLZCS-UHFFFAOYSA-N 0 0 230.189 2.523 10 10 BFCERN Cc1nnn(C)c1/N=N/c1ccc(N(C)C)cc1 ZINC000167930138 346720828 /nfs/dbraw/zinc/72/08/28/346720828.db2.gz HBFNCLZUMVPLQX-CCEZHUSRSA-N 0 0 244.302 2.605 10 10 BFCERN Cc1ccccc1C(=O)NCc1ccc(N)cc1 ZINC000033468995 179250941 /nfs/dbraw/zinc/25/09/41/179250941.db2.gz WTVDKZISQOPNAG-UHFFFAOYSA-N 0 0 240.306 2.507 10 10 BFCERN O=C1NC(=S)C(=Cc2ccc(F)cc2)S1 ZINC000005766531 349279277 /nfs/dbraw/zinc/27/92/77/349279277.db2.gz RZKSTKVXQLZHTI-YVMONPNESA-N 0 0 239.296 2.950 10 10 BFCERN Cc1nc(COc2ccc(N)cc2)cs1 ZINC000038055842 179978806 /nfs/dbraw/zinc/97/88/06/179978806.db2.gz OBXYCUSPUGNESO-UHFFFAOYSA-N 0 0 220.297 2.613 10 10 BFCERN Cc1nc2c(ccc([O-])c2C[NH+]2CCCCC2)[nH]1 ZINC000015722381 180063414 /nfs/dbraw/zinc/06/34/14/180063414.db2.gz ZKIIUWAJKUSXNE-UHFFFAOYSA-N 0 0 245.326 2.563 10 10 BFCERN Nc1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000616679981 351246812 /nfs/dbraw/zinc/24/68/12/351246812.db2.gz ISQLGZPSNRQBQD-CQSZACIVSA-N 0 0 225.295 2.848 10 10 BFCERN Nc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616679938 351247245 /nfs/dbraw/zinc/24/72/45/351247245.db2.gz HXNYNPVQTHICID-CQSZACIVSA-N 0 0 225.295 2.848 10 10 BFCERN CCC[C@H]([NH3+])c1c([O-])c(F)ccc1Cl ZINC000307212038 351612186 /nfs/dbraw/zinc/61/21/86/351612186.db2.gz OICPLRUYZCXVKT-QMMMGPOBSA-N 0 0 217.671 2.985 10 10 BFCERN CC(C)[C@H](C)N(C)C(=O)CCc1ccc(N)cc1 ZINC000037991246 187771826 /nfs/dbraw/zinc/77/18/26/187771826.db2.gz WYRSQMGCGLEJAE-LBPRGKRZSA-N 0 0 248.370 2.704 10 10 BFCERN Nc1ccc(OCC=C(Cl)Cl)cc1 ZINC000218705974 353138216 /nfs/dbraw/zinc/13/82/16/353138216.db2.gz QTBDBZOIWPEQSE-UHFFFAOYSA-N 0 0 218.083 2.967 10 10 BFCERN CN(C)c1ccc(OC(C)(C)C)c(O)c1 ZINC000095711919 188146552 /nfs/dbraw/zinc/14/65/52/188146552.db2.gz WLZLACIRBXQYDQ-UHFFFAOYSA-N 0 0 209.289 2.636 10 10 BFCERN NC(=O)/N=N/Cc1cc(Br)cs1 ZINC000005511062 181213290 /nfs/dbraw/zinc/21/32/90/181213290.db2.gz HSKSQWSOXGBAAX-MDZDMXLPSA-N 0 0 248.105 2.542 10 10 BFCERN CCCn1ccc2cc3c(cc21)CCN3C(C)=O ZINC000038998679 368404149 /nfs/dbraw/zinc/40/41/49/368404149.db2.gz PRYXAMLHOPMIQO-UHFFFAOYSA-N 0 0 242.322 2.960 10 10 BFCERN Nc1ccc(CCOC2CCCC2)cc1 ZINC000035677272 181705394 /nfs/dbraw/zinc/70/53/94/181705394.db2.gz SIWIIDLOPPLXSV-UHFFFAOYSA-N 0 0 205.301 2.771 10 10 BFCERN Nc1ccc(C[S@](=O)C2CCCCC2)cc1 ZINC000048649737 181708587 /nfs/dbraw/zinc/70/85/87/181708587.db2.gz OTHHMLYJRMRKOV-MRXNPFEDSA-N 0 0 237.368 2.850 10 10 BFCERN Nc1cccc(Cl)c1N[C@H]1CCCC[C@@H]1O ZINC000051997878 181744712 /nfs/dbraw/zinc/74/47/12/181744712.db2.gz FRULGAOJPVSGIR-QWRGUYRKSA-N 0 0 240.734 2.638 10 10 BFCERN CC(=O)c1ccc(Oc2ccc(N)cc2)nc1 ZINC000606302348 372091929 /nfs/dbraw/zinc/09/19/29/372091929.db2.gz LQJCLYJOPIOYNK-UHFFFAOYSA-N 0 0 228.251 2.659 10 10 BFCERN CCCN(C(=O)c1ccoc1)c1ccc(N)cc1 ZINC000063115162 169047672 /nfs/dbraw/zinc/04/76/72/169047672.db2.gz GWRMCBFHKFEJGY-UHFFFAOYSA-N 0 0 244.294 2.919 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CC=CCC1 ZINC000165168520 183254699 /nfs/dbraw/zinc/25/46/99/183254699.db2.gz BOIMEEFJHSZUMC-NSHDSACASA-N 0 0 221.275 2.730 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccccc1F ZINC000083380243 183254746 /nfs/dbraw/zinc/25/47/46/183254746.db2.gz KQXLOIWBYPHGIW-UHFFFAOYSA-N 0 0 249.260 2.960 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1cccs1 ZINC000083364720 183254821 /nfs/dbraw/zinc/25/48/21/183254821.db2.gz ROIQVGJWBVFITC-UHFFFAOYSA-N 0 0 237.299 2.883 10 10 BFCERN Oc1ccc(CNc2cccc(F)c2)c(O)c1O ZINC000083380071 183271637 /nfs/dbraw/zinc/27/16/37/183271637.db2.gz QOHGOBLEDAUTOR-UHFFFAOYSA-N 0 0 249.241 2.555 10 10 BFCERN Oc1ccc(CNc2ccccc2F)cc1O ZINC000019944251 183272252 /nfs/dbraw/zinc/27/22/52/183272252.db2.gz GRFCKXOPSUHCKN-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(Oc2ccccc2)cc1O ZINC000039096330 183277504 /nfs/dbraw/zinc/27/75/04/183277504.db2.gz WHJAXTGVMTVKHM-UHFFFAOYSA-N 0 0 202.209 2.890 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CC1CCCC1 ZINC000165149230 183255719 /nfs/dbraw/zinc/25/57/19/183255719.db2.gz OYSDWPPAUADJPI-UHFFFAOYSA-N 0 0 223.291 2.811 10 10 BFCERN [O-]c1cc(Cl)c(F)cc1[C@H]1CCC[NH2+]1 ZINC000072202115 183257658 /nfs/dbraw/zinc/25/76/58/183257658.db2.gz ACCLRMCQZIFOOZ-SECBINFHSA-N 0 0 215.655 2.609 10 10 BFCERN Oc1ccc2ccccc2c1CNc1cn[nH]c1 ZINC000035763986 183284209 /nfs/dbraw/zinc/28/42/09/183284209.db2.gz LIKIBTWPQKGPJS-UHFFFAOYSA-N 0 0 239.278 2.881 10 10 BFCERN Oc1cccc(/C=C/c2ccc(O)c(O)c2)c1 ZINC000012153825 183288529 /nfs/dbraw/zinc/28/85/29/183288529.db2.gz QNVSXXGDAPORNA-SNAWJCMRSA-N 0 0 228.247 2.974 10 10 BFCERN Oc1cccc(O)c1CNc1ccccc1 ZINC000039097619 183293210 /nfs/dbraw/zinc/29/32/10/183293210.db2.gz COMLDYIAIJEUJI-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN Oc1ccccc1CNc1cccc2n[nH]cc21 ZINC000037783855 183303264 /nfs/dbraw/zinc/30/32/64/183303264.db2.gz MBABGXMKWKNFBM-UHFFFAOYSA-N 0 0 239.278 2.881 10 10 BFCERN c1cc(N2CCCCC2)cc2c1NCC2 ZINC000032010103 183369620 /nfs/dbraw/zinc/36/96/20/183369620.db2.gz FIHVVCYRPGYARX-UHFFFAOYSA-N 0 0 202.301 2.645 10 10 BFCERN CCCS[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019870066 169340414 /nfs/dbraw/zinc/34/04/14/169340414.db2.gz SEDDKRZUMODDNV-SECBINFHSA-N 0 0 238.356 2.739 10 10 BFCERN CCCCNc1cc(O)c(O)cc1CC ZINC000039096834 384104275 /nfs/dbraw/zinc/10/42/75/384104275.db2.gz FYGDLKDEOWHKHL-UHFFFAOYSA-N 0 0 209.289 2.872 10 10 BFCERN O=C1c2[nH]c3ccccc3c2C(=O)c2ccccc21 ZINC000028458761 384127105 /nfs/dbraw/zinc/12/71/05/384127105.db2.gz MUFKSKNPYXEXIH-UHFFFAOYSA-N 0 0 247.253 2.943 10 10 BFCERN Cc1ccc(O)c(C[N@@H+]2CCS[C@@H](C)C2)c1 ZINC000131404480 385330542 /nfs/dbraw/zinc/33/05/42/385330542.db2.gz HBHHCDIRTNVBLK-NSHDSACASA-N 0 0 237.368 2.638 10 10 BFCERN COC(=O)C(=Cc1cccc(F)c1F)N=[N+]=[N-] ZINC000216498945 385866769 /nfs/dbraw/zinc/86/67/69/385866769.db2.gz ZCFHCJJCQQTOAW-VMPITWQZSA-N 0 0 239.181 2.789 10 10 BFCERN [NH3+][C@H](CC(F)F)c1cccc(Cl)c1[O-] ZINC000575437842 387111295 /nfs/dbraw/zinc/11/12/95/387111295.db2.gz WHXBOLGUDMYMFO-SSDOTTSWSA-N 0 0 221.634 2.701 10 10 BFCERN C[C@H]1SCC[C@@H]1Nc1ccccc1N ZINC000307493548 398106032 /nfs/dbraw/zinc/10/60/32/398106032.db2.gz AQYQJBZCYWRDIV-SCZZXKLOSA-N 0 0 208.330 2.575 10 10 BFCERN CC(C)(C)C(N)=CC(=S)C(F)(F)F ZINC000100073945 166515669 /nfs/dbraw/zinc/51/56/69/166515669.db2.gz HLWPLIJUTQQAPM-PLNGDYQASA-N 0 0 211.252 2.807 10 10 BFCERN CC[C@H](C)NC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000095938585 171321329 /nfs/dbraw/zinc/32/13/29/171321329.db2.gz BSTWHYNLUMBZAU-KGTBHZDVSA-N 0 0 246.354 2.681 10 10 BFCERN CC[C@H](C)OC(=O)Nc1ccc(N)cc1 ZINC000048265347 171351443 /nfs/dbraw/zinc/35/14/43/171351443.db2.gz PKFJPHGTDUOPNK-QMMMGPOBSA-N 0 0 208.261 2.616 10 10 BFCERN CN(C(=O)Cc1cccs1)c1ccc(N)cc1 ZINC000034939044 172316098 /nfs/dbraw/zinc/31/60/98/172316098.db2.gz MZPWYHHKYDJNAK-UHFFFAOYSA-N 0 0 246.335 2.536 10 10 BFCERN CN(C)/N=N\c1nc2ccccc2s1 ZINC000045237050 172353309 /nfs/dbraw/zinc/35/33/09/172353309.db2.gz MIFUINILEJDLGT-QXMHVHEDSA-N 0 0 206.274 2.857 10 10 BFCERN COc1ccc(NCc2ccccc2O)cc1O ZINC000037134631 175152712 /nfs/dbraw/zinc/15/27/12/175152712.db2.gz IMVYFUGAWYYSNB-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccc(NCc2cccc(O)c2O)cc1 ZINC000041116458 175152726 /nfs/dbraw/zinc/15/27/26/175152726.db2.gz ORXUWWYSBAHLEE-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccc([C@@H](C)Nc2cccnc2)c(O)c1 ZINC000020086160 175177680 /nfs/dbraw/zinc/17/76/80/175177680.db2.gz HUNAUKFASYWIIJ-SNVBAGLBSA-N 0 0 244.294 2.969 10 10 BFCERN COc1ccccc1OCc1ccc(N)cc1 ZINC000011804816 175342007 /nfs/dbraw/zinc/34/20/07/175342007.db2.gz UCIWFVXODKBRQY-UHFFFAOYSA-N 0 0 229.279 2.856 10 10 BFCERN C[C@@H](Oc1ccc(N)cc1)C(=O)c1ccccc1 ZINC000040353680 176004830 /nfs/dbraw/zinc/00/48/30/176004830.db2.gz FRQPLRPJHPQSNV-LLVKDONJSA-N 0 0 241.290 2.919 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@@H]1C[C@@H]1C ZINC000038089477 177376437 /nfs/dbraw/zinc/37/64/37/177376437.db2.gz JXVTYMOYRUUIGA-JBLDHEPKSA-N 0 0 233.311 2.568 10 10 BFCERN CC(C)Oc1ccc(N2CCC(=O)[C@@H](C)C2)cc1 ZINC000049693669 534998194 /nfs/dbraw/zinc/99/81/94/534998194.db2.gz ZRMCTECAMNDUTM-LBPRGKRZSA-N 0 0 247.338 2.889 10 10 BFCERN CCOc1ccc(N2CCC(=O)[C@H](C)C2)cc1 ZINC000049693410 535735479 /nfs/dbraw/zinc/73/54/79/535735479.db2.gz FMPYVGOOHAPJBP-LLVKDONJSA-N 0 0 233.311 2.501 10 10 BFCERN CC(C)OCn1ccc2cc(N)ccc21 ZINC000308792189 537972547 /nfs/dbraw/zinc/97/25/47/537972547.db2.gz HSSAKUHNXMPUMU-UHFFFAOYSA-N 0 0 204.273 2.606 10 10 BFCERN [NH3+][C@H](c1ccccc1)c1cc(F)cc(F)c1[O-] ZINC000757146418 586428725 /nfs/dbraw/zinc/42/87/25/586428725.db2.gz UDRTWLYIPUUKII-GFCCVEGCSA-N 0 0 235.233 2.719 10 10 BFCERN CC[C@@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000095718365 636052901 /nfs/dbraw/zinc/05/29/01/636052901.db2.gz WBJSIBQGJTVALL-MRVPVSSYSA-N 0 0 203.644 2.595 10 10 BFCERN Cc1cnc([C@H](C)NCc2cccc(C)c2O)o1 ZINC000227556085 640841725 /nfs/dbraw/zinc/84/17/25/640841725.db2.gz QTLAUOPYVMWGNI-NSHDSACASA-N 0 0 246.310 2.848 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CC=CCC1 ZINC000158749863 641647345 /nfs/dbraw/zinc/64/73/45/641647345.db2.gz HQLVIHFIBAYSAO-LLVKDONJSA-N 0 0 235.302 2.977 10 10 BFCERN C[C@H]1C[C@@H]1[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000190951938 641896518 /nfs/dbraw/zinc/89/65/18/641896518.db2.gz KZHRPKMYJIFSPR-RCOVLWMOSA-N 0 0 229.682 2.683 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CC[C@H]1CC1(F)F ZINC000701935754 712032664 /nfs/dbraw/zinc/03/26/64/712032664.db2.gz IVBXQUQUOLUMAJ-VIFPVBQESA-N 0 0 245.244 2.666 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CC[C@@H]1CC1(F)F ZINC000701935753 712032748 /nfs/dbraw/zinc/03/27/48/712032748.db2.gz IVBXQUQUOLUMAJ-SECBINFHSA-N 0 0 245.244 2.666 10 10 BFCERN Cc1cc2c(o1)-c1ccccc1C(=O)C2=O ZINC000026164416 178293015 /nfs/dbraw/zinc/29/30/15/178293015.db2.gz HVBUAWKAICAILW-UHFFFAOYSA-N 0 0 212.204 2.634 10 10 BFCERN CCC(CC)NC(=O)CCc1ccc(N)cc1 ZINC000037222702 168377127 /nfs/dbraw/zinc/37/71/27/168377127.db2.gz MMWNZJREDGBARY-UHFFFAOYSA-N 0 0 234.343 2.506 10 10 BFCERN CC1(C)CC[C@H]2C(=O)C(=O)c3ccccc3[C@H]2O1 ZINC000003596271 342735083 /nfs/dbraw/zinc/73/50/83/342735083.db2.gz FGGFBHJNRSCDBK-SMDDNHRTSA-N 0 0 244.290 2.698 10 10 investigational BFCERN CON1Cc2cccc(O)c2[C@H]1C(C)(C)C ZINC000147072131 342774865 /nfs/dbraw/zinc/77/48/65/342774865.db2.gz GUTZBLLNJCFBNN-LBPRGKRZSA-N 0 0 221.300 2.856 10 10 BFCERN C[C@H](NO)c1c(O)ccc2ccccc21 ZINC000308763642 342870163 /nfs/dbraw/zinc/87/01/63/342870163.db2.gz UJDZBQBKPHMTLH-QMMMGPOBSA-N 0 0 203.241 2.585 10 10 BFCERN CN(C)c1ccc(-c2nc3cccnc3o2)cc1 ZINC000116671100 342930929 /nfs/dbraw/zinc/93/09/29/342930929.db2.gz VCYAXKUNCNVSDZ-UHFFFAOYSA-N 0 0 239.278 2.956 10 10 BFCERN CC(C)(C)[NH2+]Cc1cccc(Cl)c1[O-] ZINC000158472092 398332714 /nfs/dbraw/zinc/33/27/14/398332714.db2.gz AORYKBQEGMLIBA-UHFFFAOYSA-N 0 0 213.708 2.934 10 10 BFCERN CCCC[C@@H](NO)c1ccc(C)cc1O ZINC000308955376 346943254 /nfs/dbraw/zinc/94/32/54/346943254.db2.gz ILCVHOQBEVIFJF-LLVKDONJSA-N 0 0 209.289 2.911 10 10 BFCERN CCCC[C@@H](NO)c1cccc(OC)c1O ZINC000309513889 343661902 /nfs/dbraw/zinc/66/19/02/343661902.db2.gz SDYGNNXVCJIRCL-SNVBAGLBSA-N 0 0 225.288 2.611 10 10 BFCERN CCOC[C@H]1CCCCN1c1ccc(N)cc1 ZINC000313265880 343791331 /nfs/dbraw/zinc/79/13/31/343791331.db2.gz MVZNBKNLBLSBFT-CQSZACIVSA-N 0 0 234.343 2.664 10 10 BFCERN Nc1ccc(N2CC[C@@H](C(F)(F)F)C2)cc1 ZINC000304397428 343796936 /nfs/dbraw/zinc/79/69/36/343796936.db2.gz MDPACXBKVLKQNF-MRVPVSSYSA-N 0 0 230.233 2.657 10 10 BFCERN CC(C)(C)OC(=O)NC(CN=[N+]=[N-])CN=[N+]=[N-] ZINC000034592193 347182770 /nfs/dbraw/zinc/18/27/70/347182770.db2.gz UIHBOBYKMDNQPQ-UHFFFAOYSA-N 0 0 241.255 2.500 10 10 BFCERN Cc1cccnc1OCc1ccc(N)cc1 ZINC000051041223 179396487 /nfs/dbraw/zinc/39/64/87/179396487.db2.gz KGJDDIZNHVZLMU-UHFFFAOYSA-N 0 0 214.268 2.551 10 10 BFCERN Cc1ncc(COc2ccc(N)cc2)s1 ZINC000059973719 180159607 /nfs/dbraw/zinc/15/96/07/180159607.db2.gz YBIIJJJAFRQLJQ-UHFFFAOYSA-N 0 0 220.297 2.613 10 10 BFCERN COc1ccc(CNc2cccc(O)c2)c(O)c1 ZINC000040906014 187774933 /nfs/dbraw/zinc/77/49/33/187774933.db2.gz DKTFVHUMTIPDTE-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN [O-]c1c(Cl)ccc(F)c1[C@@H]1CCC[NH2+]1 ZINC000072202120 187788594 /nfs/dbraw/zinc/78/85/94/187788594.db2.gz YLQFWSGVPYQOCF-QMMMGPOBSA-N 0 0 215.655 2.609 10 10 BFCERN [N-]=[N+]=NCC(=O)c1ccc2c(c1)CCC2 ZINC000108433173 187805866 /nfs/dbraw/zinc/80/58/66/187805866.db2.gz KKNCNAUNSJMNKL-UHFFFAOYSA-N 0 0 201.229 2.668 10 10 BFCERN C[C@@H](C1CC1)N(C)C(=O)Nc1ccc(N)cc1 ZINC000036786212 188112872 /nfs/dbraw/zinc/11/28/72/188112872.db2.gz MTTLHMSCUSYEMB-VIFPVBQESA-N 0 0 233.315 2.531 10 10 BFCERN CC(=O)c1ccc([O-])c(C[N@H+]2CCC[C@H]2C)c1 ZINC000037911608 188115092 /nfs/dbraw/zinc/11/50/92/188115092.db2.gz PKEKOSMSHKPCNR-SNVBAGLBSA-N 0 0 233.311 2.579 10 10 BFCERN COc1ccc(CNc2ccc(O)cc2)c(O)c1 ZINC000040906556 188475106 /nfs/dbraw/zinc/47/51/06/188475106.db2.gz ZDXKZBONAHTTRB-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN CC(=O)C(=O)c1ccc(C)cc1Br ZINC000057533569 188483932 /nfs/dbraw/zinc/48/39/32/188483932.db2.gz SPAMEDIODREAJQ-UHFFFAOYSA-N 0 0 241.084 2.529 10 10 BFCERN CC[C@H](c1ccccc1O)[N@@H+]1CCCO[C@H](C)C1 ZINC000134151065 358782112 /nfs/dbraw/zinc/78/21/12/358782112.db2.gz ZPXYMBQJHNFFEH-TZMCWYRMSA-N 0 0 249.354 2.954 10 10 BFCERN [NH3+][C@@H](CF)c1ccc(Cl)c(Cl)c1[O-] ZINC000306580650 360471864 /nfs/dbraw/zinc/47/18/64/360471864.db2.gz NYFLNFDPHZWLFI-LURJTMIESA-N 0 0 224.062 2.668 10 10 BFCERN Cc1cc(C=O)c(C)n1-c1cccc(C)n1 ZINC000004384382 364617104 /nfs/dbraw/zinc/61/71/04/364617104.db2.gz AADILVXJEGDDIL-UHFFFAOYSA-N 0 0 214.268 2.610 10 10 BFCERN Cc1ccc(F)c([O-])c1[C@H]1CCCC[NH2+]1 ZINC000214984311 368137344 /nfs/dbraw/zinc/13/73/44/368137344.db2.gz IFYBRVNAWWSRSN-SNVBAGLBSA-N 0 0 209.264 2.654 10 10 BFCERN Nc1ccc(CCN2CCCCCCC2=O)cc1 ZINC000035677239 181705369 /nfs/dbraw/zinc/70/53/69/181705369.db2.gz WCSPGOYAMUNOSM-UHFFFAOYSA-N 0 0 246.354 2.604 10 10 BFCERN Nc1ccc(COCC2CCCC2)cc1 ZINC000042374943 181707068 /nfs/dbraw/zinc/70/70/68/181707068.db2.gz ISUBNWKLTOOILU-UHFFFAOYSA-N 0 0 205.301 2.976 10 10 BFCERN Nc1ccc(OCCOc2ccccc2F)cc1 ZINC000032102771 181720852 /nfs/dbraw/zinc/72/08/52/181720852.db2.gz YWJJXINXLOFCSM-UHFFFAOYSA-N 0 0 247.269 2.866 10 10 BFCERN Nc1ccc(OCC(=O)c2ccc(F)cc2)cc1 ZINC000040354077 181721650 /nfs/dbraw/zinc/72/16/50/181721650.db2.gz QOTVAELGRSVQPV-UHFFFAOYSA-N 0 0 245.253 2.670 10 10 BFCERN CC[C@H](NO)c1cc(Br)ccc1O ZINC000132095513 371751447 /nfs/dbraw/zinc/75/14/47/371751447.db2.gz RQLGZJRNTLMANU-QMMMGPOBSA-N 0 0 246.104 2.585 10 10 BFCERN CCCCn1ccc2cc(O)c(O)cc21 ZINC000045803092 169036784 /nfs/dbraw/zinc/03/67/84/169036784.db2.gz ODEFWHTWLAESJT-UHFFFAOYSA-N 0 0 205.257 2.853 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]CC1(C2CC2)CC1 ZINC000226617229 183254006 /nfs/dbraw/zinc/25/40/06/183254006.db2.gz XJWCOHVLXJRTBI-UHFFFAOYSA-N 0 0 235.302 2.811 10 10 BFCERN [O-]c1c(F)c(Cl)ccc1[C@@H]1CCC[NH2+]1 ZINC000072202110 183254639 /nfs/dbraw/zinc/25/46/39/183254639.db2.gz FLDJZFQDKVEXHX-QMMMGPOBSA-N 0 0 215.655 2.609 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccc(O)cc1 ZINC000083376617 183270263 /nfs/dbraw/zinc/27/02/63/183270263.db2.gz VNOILYYOEDCFMB-UHFFFAOYSA-N 0 0 247.269 2.527 10 10 BFCERN Oc1ccccc1C1=NN[C@@H](c2cccs2)C1 ZINC000038183363 183302434 /nfs/dbraw/zinc/30/24/34/183302434.db2.gz BGBMZVHVKBRGNI-LLVKDONJSA-N 0 0 244.319 2.892 10 10 BFCERN CCC[C@H](C)N(C)C(=O)CCc1ccc(N)cc1 ZINC000037991290 169484594 /nfs/dbraw/zinc/48/45/94/169484594.db2.gz OPQOWXXESRPMRQ-LBPRGKRZSA-N 0 0 248.370 2.848 10 10 BFCERN CC(=O)Nc1ccc(/N=N/c2ncc[nH]2)cc1 ZINC000005197148 384107453 /nfs/dbraw/zinc/10/74/53/384107453.db2.gz KWWZMTLDAQHYAR-FOCLMDBBSA-N 0 0 229.243 2.784 10 10 BFCERN CC[C@@H](C)NC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000095938584 384416382 /nfs/dbraw/zinc/41/63/82/384416382.db2.gz BSTWHYNLUMBZAU-NXIHDVOMSA-N 0 0 246.354 2.681 10 10 BFCERN O=C1c2ccccc2C(=O)[C@@H]2CC=CC[C@@H]12 ZINC000100488094 384643010 /nfs/dbraw/zinc/64/30/10/384643010.db2.gz XPCZSIPRUSOJFO-VXGBXAGGSA-N 0 0 212.248 2.648 10 10 BFCERN Nc1ccc(Oc2cccc(F)n2)cc1 ZINC000144422380 386212724 /nfs/dbraw/zinc/21/27/24/386212724.db2.gz WISURQLMGOJILJ-UHFFFAOYSA-N 0 0 204.204 2.595 10 10 BFCERN [NH3+][C@H](CCF)c1cccc(Br)c1[O-] ZINC000575440286 387127092 /nfs/dbraw/zinc/12/70/92/387127092.db2.gz ZBTJOIJZQLWKTR-MRVPVSSYSA-N 0 0 248.095 2.514 10 10 BFCERN CCCCC1C(=O)c2ccccc2C1=O ZINC000100793209 387516136 /nfs/dbraw/zinc/51/61/36/387516136.db2.gz FXRJEONGOSCQDS-UHFFFAOYSA-N 0 0 202.253 2.872 10 10 BFCERN Cc1ccc2c(c1)C(=O)C1=CCC=C[C@@H]1C2=O ZINC000105904328 388593939 /nfs/dbraw/zinc/59/39/39/388593939.db2.gz MVAHBZKKQANYBZ-QWRGUYRKSA-N 0 0 224.259 2.732 10 10 BFCERN CC[C@H](C)C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089503 171245972 /nfs/dbraw/zinc/24/59/72/171245972.db2.gz QRUGETJEWGMGIY-QWRGUYRKSA-N 0 0 235.327 2.958 10 10 BFCERN CC[C@H](C)[C@@H](C)NC(=O)CCc1ccc(N)cc1 ZINC000042551026 171362252 /nfs/dbraw/zinc/36/22/52/171362252.db2.gz YMTNPRXQVKLSHI-NWDGAFQWSA-N 0 0 248.370 2.752 10 10 BFCERN CCn1ccnc1/N=N\c1cccnc1 ZINC000039100672 172212887 /nfs/dbraw/zinc/21/28/87/172212887.db2.gz SFLQHICXWKXRFT-YPKPFQOOSA-N 0 0 201.233 2.713 10 10 BFCERN CN(C)c1ccc(-c2nc3cc[nH]cc-3n2)cc1 ZINC000027847403 172547931 /nfs/dbraw/zinc/54/79/31/172547931.db2.gz QRSRSIXHIADPJG-UHFFFAOYSA-N 0 0 238.294 2.691 10 10 BFCERN CN(CCOc1ccccc1)c1ccc(N)cc1 ZINC000019727594 172770957 /nfs/dbraw/zinc/77/09/57/172770957.db2.gz HKJUMMQJYFKWCM-UHFFFAOYSA-N 0 0 242.322 2.784 10 10 BFCERN COc1ccc(C)cc1COc1cccnc1N ZINC000050701992 175076132 /nfs/dbraw/zinc/07/61/32/175076132.db2.gz SBJJLVOMDGGGDH-UHFFFAOYSA-N 0 0 244.294 2.560 10 10 BFCERN COc1ccc(C)cc1Nc1ccc(N)cn1 ZINC000019951386 175079132 /nfs/dbraw/zinc/07/91/32/175079132.db2.gz UPVNLTYFKDLTEP-UHFFFAOYSA-N 0 0 229.283 2.724 10 10 BFCERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])C1CCC1 ZINC000163179556 633050436 /nfs/dbraw/zinc/05/04/36/633050436.db2.gz UCYHRDASSJPWTC-VIFPVBQESA-N 0 0 223.291 2.810 10 10 BFCERN CC(C)[C@@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000095718366 636052470 /nfs/dbraw/zinc/05/24/70/636052470.db2.gz PZBSORPAWKYNNA-SECBINFHSA-N 0 0 217.671 2.841 10 10 BFCERN CC(C)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000083346652 635239004 /nfs/dbraw/zinc/23/90/04/635239004.db2.gz ZJFIFQFNNDLWER-UHFFFAOYSA-N 0 0 211.280 2.667 10 10 BFCERN C[C@@H](Cc1ccco1)[NH2+]Cc1cccc(F)c1[O-] ZINC000158702579 641645918 /nfs/dbraw/zinc/64/59/18/641645918.db2.gz VKGPFGQXKFXDSB-JTQLQIEISA-N 0 0 249.285 2.845 10 10 BFCERN CC(C)[C@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000095714673 644766600 /nfs/dbraw/zinc/76/66/00/644766600.db2.gz PZBSORPAWKYNNA-VIFPVBQESA-N 0 0 217.671 2.841 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCCC12CC2 ZINC000706921296 712160771 /nfs/dbraw/zinc/16/07/71/712160771.db2.gz DSRCKZACMZFIRA-GFCCVEGCSA-N 0 0 235.302 2.954 10 10 BFCERN Cc1cc(Oc2ccc(N)cc2)nc(Cl)n1 ZINC000073734864 178214111 /nfs/dbraw/zinc/21/41/11/178214111.db2.gz OHNAYQRDQCDRDG-UHFFFAOYSA-N 0 0 235.674 2.813 10 10 BFCERN CCC(CC)N(CCOC)c1ccc(N)cc1 ZINC000042614378 168375746 /nfs/dbraw/zinc/37/57/46/168375746.db2.gz KGEZNQUTZUOLMV-UHFFFAOYSA-N 0 0 236.359 2.910 10 10 BFCERN CCN(CC)c1ccc([C@@H](C)NO)cc1 ZINC000308760781 342867640 /nfs/dbraw/zinc/86/76/40/342867640.db2.gz LDCFZXSEWCUCPA-SNVBAGLBSA-N 0 0 208.305 2.573 10 10 BFCERN CCCC[C@@H](NO)c1cc(F)ccc1O ZINC000308765403 342870061 /nfs/dbraw/zinc/87/00/61/342870061.db2.gz YWJZSOXYACBRNK-SNVBAGLBSA-N 0 0 213.252 2.741 10 10 BFCERN Cc1ccc(F)c([O-])c1[C@@H]1CCCC[NH2+]1 ZINC000214984264 342924346 /nfs/dbraw/zinc/92/43/46/342924346.db2.gz IFYBRVNAWWSRSN-JTQLQIEISA-N 0 0 209.264 2.654 10 10 BFCERN CCc1nc(Cc2ccc(N)cc2)cs1 ZINC000039102038 343384538 /nfs/dbraw/zinc/38/45/38/343384538.db2.gz LNHVPHFXFBHLMR-UHFFFAOYSA-N 0 0 218.325 2.879 10 10 BFCERN CCN(c1ccc(N)cc1)[C@H]1CCSC1 ZINC000405696810 343812028 /nfs/dbraw/zinc/81/20/28/343812028.db2.gz PIFDNBUTDRYOQT-LBPRGKRZSA-N 0 0 222.357 2.601 10 10 BFCERN Cc1[nH]nc(-c2cccnc2)c1CN=[N+]=[N-] ZINC000409439463 343847493 /nfs/dbraw/zinc/84/74/93/343847493.db2.gz IBLBNIBIUPBTIQ-UHFFFAOYSA-N 0 0 214.232 2.590 10 10 BFCERN Cc1nc2[nH]ccc2c(Nc2ccc(N)cc2)n1 ZINC000027987987 344323845 /nfs/dbraw/zinc/32/38/45/344323845.db2.gz DAZMXLHRIKIHFT-UHFFFAOYSA-N 0 0 239.282 2.592 10 10 BFCERN O=C1CSC(=S)N1CCC1CCCCC1 ZINC000048513446 344587770 /nfs/dbraw/zinc/58/77/70/344587770.db2.gz CBFXDRZYDHUHTM-UHFFFAOYSA-N 0 0 243.397 2.817 10 10 BFCERN [NH3+][C@@H](CF)c1cc(Cl)cc(Cl)c1[O-] ZINC000238572707 345080541 /nfs/dbraw/zinc/08/05/41/345080541.db2.gz YXEBRLSTPXKVSA-ZETCQYMHSA-N 0 0 224.062 2.668 10 10 BFCERN Cc1ccc([C@H](C)Nc2cnn(C)c2)c(O)c1 ZINC000035737518 178901364 /nfs/dbraw/zinc/90/13/64/178901364.db2.gz PTNCTJVYQBUPGG-JTQLQIEISA-N 0 0 231.299 2.607 10 10 BFCERN Nc1ccc(CCc2ccc3c(c2)OCO3)cc1 ZINC000032133083 345724846 /nfs/dbraw/zinc/72/48/46/345724846.db2.gz VCZQRXGEOQYIFH-UHFFFAOYSA-N 0 0 241.290 2.783 10 10 BFCERN Cc1cccnc1Oc1ccc(N)cc1 ZINC000020444284 179395104 /nfs/dbraw/zinc/39/51/04/179395104.db2.gz PRSGZRXHZPNXOV-UHFFFAOYSA-N 0 0 200.241 2.765 10 10 BFCERN Cc1n[nH]c(C)c1N[C@@H](C)c1ccccc1O ZINC000036736082 179830409 /nfs/dbraw/zinc/83/04/09/179830409.db2.gz YWEWILHPXQZXPI-QMMMGPOBSA-N 0 0 231.299 2.905 10 10 BFCERN CC(C)CSCC(=O)Nc1ccc(N)cc1 ZINC000034957997 351363901 /nfs/dbraw/zinc/36/39/01/351363901.db2.gz AYTGJFOZBSSXMG-UHFFFAOYSA-N 0 0 238.356 2.597 10 10 BFCERN C[C@@H]1SCC[C@@H]1Nc1ccccc1N ZINC000307493554 352624635 /nfs/dbraw/zinc/62/46/35/352624635.db2.gz AQYQJBZCYWRDIV-WPRPVWTQSA-N 0 0 208.330 2.575 10 10 BFCERN O=C(C(=O)c1ccccc1Cl)c1ccccn1 ZINC000584613052 358277106 /nfs/dbraw/zinc/27/71/06/358277106.db2.gz RTZYBHZIZXPBNL-UHFFFAOYSA-N 0 0 245.665 2.801 10 10 BFCERN OCc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616690492 369112230 /nfs/dbraw/zinc/11/22/30/369112230.db2.gz NWBVYAGKNPYPKG-HNNXBMFYSA-N 0 0 240.306 2.758 10 10 BFCERN Nc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616689839 369112358 /nfs/dbraw/zinc/11/23/58/369112358.db2.gz IKWXUOIZWBYJSY-AWEZNQCLSA-N 0 0 225.295 2.848 10 10 BFCERN Nc1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000616689848 369112633 /nfs/dbraw/zinc/11/26/33/369112633.db2.gz ISQLGZPSNRQBQD-AWEZNQCLSA-N 0 0 225.295 2.848 10 10 BFCERN c1ccc2c(c1)NC[C@@H](c1ccncc1)N2 ZINC000616690787 369113919 /nfs/dbraw/zinc/11/39/19/369113919.db2.gz RYQUHTKKFYDWQT-ZDUSSCGKSA-N 0 0 211.268 2.660 10 10 BFCERN Nc1ccc(COc2ccc(F)cc2)cc1 ZINC000011804801 181707539 /nfs/dbraw/zinc/70/75/39/181707539.db2.gz GCFDUTGZQGVHNX-UHFFFAOYSA-N 0 0 217.243 2.987 10 10 BFCERN Nc1ccc(Oc2ccc(N)cc2F)cc1 ZINC000072236499 181724244 /nfs/dbraw/zinc/72/42/44/181724244.db2.gz XVSVOVRGGAQWSE-UHFFFAOYSA-N 0 0 218.231 2.782 10 10 BFCERN [O-]c1c(Cl)cc(F)cc1[C@@H]1CCCC[NH2+]1 ZINC000216447283 371755628 /nfs/dbraw/zinc/75/56/28/371755628.db2.gz ZLYQDLJCYYRZBU-JTQLQIEISA-N 0 0 229.682 2.999 10 10 BFCERN Nc1ncccc1OCc1cc(F)cc(F)c1 ZINC000004336325 181803411 /nfs/dbraw/zinc/80/34/11/181803411.db2.gz WWCSDQVTTMNFEH-UHFFFAOYSA-N 0 0 236.221 2.521 10 10 BFCERN OCCCCCCCc1cccc(O)c1O ZINC000039098828 183043114 /nfs/dbraw/zinc/04/31/14/183043114.db2.gz XVBDGXQGOHARQI-UHFFFAOYSA-N 0 0 224.300 2.583 10 10 BFCERN CCCN(C(=O)NC(C)(C)C)c1ccc(N)cc1 ZINC000063115571 169043548 /nfs/dbraw/zinc/04/35/48/169043548.db2.gz AGAXYVGPFOERNG-UHFFFAOYSA-N 0 0 249.358 2.993 10 10 BFCERN [O-]c1c(Br)cccc1[C@H]1CCC[NH2+]1 ZINC000072202745 183253169 /nfs/dbraw/zinc/25/31/69/183253169.db2.gz PTKBGAITURARQJ-SECBINFHSA-N 0 0 242.116 2.579 10 10 BFCERN [O-]c1cc(F)c(Cl)cc1[C@H]1CCC[NH2+]1 ZINC000072202113 183258981 /nfs/dbraw/zinc/25/89/81/183258981.db2.gz DFHGVLUKQCHJBH-SECBINFHSA-N 0 0 215.655 2.609 10 10 BFCERN Oc1cccc(CCc2ccccc2)c1O ZINC000013511127 183287317 /nfs/dbraw/zinc/28/73/17/183287317.db2.gz CARAGGJGMNFWBG-UHFFFAOYSA-N 0 0 214.264 2.883 10 10 BFCERN CCCNC(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089811 169234844 /nfs/dbraw/zinc/23/48/44/169234844.db2.gz VIWIQIHHSOCTSM-SNVBAGLBSA-N 0 0 236.315 2.505 10 10 BFCERN CCC[C@@H](C)N(C)C(=O)CCc1ccc(N)cc1 ZINC000037991289 169362129 /nfs/dbraw/zinc/36/21/29/169362129.db2.gz OPQOWXXESRPMRQ-GFCCVEGCSA-N 0 0 248.370 2.848 10 10 BFCERN CCN(CC)N=Nc1ccc2c[nH]nc2c1 ZINC000089197315 383944504 /nfs/dbraw/zinc/94/45/04/383944504.db2.gz YRSDACQUPYJEJI-FYWRMAATSA-N 0 0 217.276 2.903 10 10 BFCERN CC(Oc1ccc(N)cc1)Oc1ccc(N)cc1 ZINC000095933218 384412469 /nfs/dbraw/zinc/41/24/69/384412469.db2.gz CYZXADZRNSLZKI-UHFFFAOYSA-N 0 0 244.294 2.655 10 10 BFCERN Oc1cc(Cl)c(Br)cc1O ZINC000575676374 387359207 /nfs/dbraw/zinc/35/92/07/387359207.db2.gz RNNZLGSNEGYSIR-UHFFFAOYSA-N 0 0 223.453 2.514 10 10 BFCERN Cc1coc2c1C(=O)C(=O)c1ccccc1-2 ZINC000001613930 388587096 /nfs/dbraw/zinc/58/70/96/388587096.db2.gz DUCWGVDQQLUJTG-UHFFFAOYSA-N 0 0 212.204 2.634 10 10 BFCERN CCC1CCN(c2ccc(N)cc2)CC1 ZINC000058666283 132368436 /nfs/dbraw/zinc/36/84/36/132368436.db2.gz TWTYQUDBFCKXOJ-UHFFFAOYSA-N 0 0 204.317 2.895 10 10 BFCERN CN(C)c1ccc(CNc2ccc(N)cc2)cc1 ZINC000141982289 410520061 /nfs/dbraw/zinc/52/00/61/410520061.db2.gz BWLGRFFEBDZMEK-UHFFFAOYSA-N 0 0 241.338 2.947 10 10 BFCERN CC(C)SCCOc1ccc(N)cc1 ZINC000037685492 167334432 /nfs/dbraw/zinc/33/44/32/167334432.db2.gz DHZRAXSZEAAUHY-UHFFFAOYSA-N 0 0 211.330 2.789 10 10 BFCERN CC1(C[NH2+]Cc2cccc(F)c2[O-])CCC1 ZINC000226614031 168044294 /nfs/dbraw/zinc/04/42/94/168044294.db2.gz MAXZBCMXPPKAQE-UHFFFAOYSA-N 0 0 223.291 2.811 10 10 BFCERN CC1([NH2+]Cc2cccc(F)c2[O-])CCCC1 ZINC000165156078 168064427 /nfs/dbraw/zinc/06/44/27/168064427.db2.gz DJKZKSYKIXENHR-UHFFFAOYSA-N 0 0 223.291 2.954 10 10 BFCERN CCOC(=O)N(Cc1ccc(N)cc1)C(C)C ZINC000035365352 170238701 /nfs/dbraw/zinc/23/87/01/170238701.db2.gz XKPCCTOMNPUMDD-UHFFFAOYSA-N 0 0 236.315 2.636 10 10 BFCERN COc1ccc(N=Nc2c(C)[nH]nc2N)cc1 ZINC000096679459 175049733 /nfs/dbraw/zinc/04/97/33/175049733.db2.gz VBAKVJAQTXGDHL-CCEZHUSRSA-N 0 0 231.259 2.724 10 10 BFCERN COc1ccc(N(C)C[C@H]2CCCCC2=O)cc1 ZINC000060720357 175136465 /nfs/dbraw/zinc/13/64/65/175136465.db2.gz HDQUPHSPCCPNRQ-GFCCVEGCSA-N 0 0 247.338 2.891 10 10 BFCERN COc1ccc([C@H](C)Nc2cccnc2)c(O)c1 ZINC000020086162 175190057 /nfs/dbraw/zinc/19/00/57/175190057.db2.gz HUNAUKFASYWIIJ-JTQLQIEISA-N 0 0 244.294 2.969 10 10 BFCERN C[C@H](Oc1ccc(N)cc1)C(=O)c1cccs1 ZINC000040354200 177023385 /nfs/dbraw/zinc/02/33/85/177023385.db2.gz NDKWJNFQFCEZAR-VIFPVBQESA-N 0 0 247.319 2.981 10 10 BFCERN C[C@]1(c2ccccc2O)Nc2ccccc2C1=O ZINC000082305059 177480709 /nfs/dbraw/zinc/48/07/09/177480709.db2.gz MKIVBJHOSBWZSI-OAHLLOKOSA-N 0 0 239.274 2.916 10 10 BFCERN CCOc1ccc(N2CCC(=O)C[C@H]2C)cc1 ZINC000049694258 535735077 /nfs/dbraw/zinc/73/50/77/535735077.db2.gz JJZZSWDFTJMCSO-LLVKDONJSA-N 0 0 233.311 2.643 10 10 BFCERN CC1=C(Br)C(=O)C(C)S1 ZINC000669381302 566425790 /nfs/dbraw/zinc/42/57/90/566425790.db2.gz FNVNMBYQZQBMFC-UHFFFAOYSA-N 0 0 207.092 2.833 10 10 BFCERN CCC[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165147280 640543311 /nfs/dbraw/zinc/54/33/11/640543311.db2.gz HCHBZTATSXHTHN-VIFPVBQESA-N 0 0 211.280 2.810 10 10 BFCERN CC(C)([NH2+]Cc1cccc(F)c1[O-])C1CC1 ZINC000226609397 640778914 /nfs/dbraw/zinc/77/89/14/640778914.db2.gz YHZIBNBUYZSKDP-UHFFFAOYSA-N 0 0 223.291 2.810 10 10 BFCERN CC1([NH2+]Cc2cccc(F)c2[O-])CC(F)(F)C1 ZINC000720912227 712877918 /nfs/dbraw/zinc/87/79/18/712877918.db2.gz MCDCEEZPQXANPU-UHFFFAOYSA-N 0 0 245.244 2.809 10 10 BFCERN CSC1CC([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000708272537 712185064 /nfs/dbraw/zinc/18/50/64/712185064.db2.gz CITCWWQZCRBOJO-UHFFFAOYSA-N 0 0 241.331 2.515 10 10 BFCERN Cc1cc(O)ccc1NCc1ccc(O)c(O)c1 ZINC000080359188 178201349 /nfs/dbraw/zinc/20/13/49/178201349.db2.gz RDFFSBICVLXSAB-UHFFFAOYSA-N 0 0 245.278 2.724 10 10 BFCERN Cc1ccc(C)n1-c1ccc(C)cc1N ZINC000008701553 178345830 /nfs/dbraw/zinc/34/58/30/178345830.db2.gz RMKUGKLDJDBZPO-UHFFFAOYSA-N 0 0 200.285 2.985 10 10 BFCERN C[C@H](Nc1ccc(N)cc1)c1ccncc1 ZINC000035693203 342755610 /nfs/dbraw/zinc/75/56/10/342755610.db2.gz NXUNFGCQQVUZRN-JTQLQIEISA-N 0 0 213.284 2.837 10 10 BFCERN CON1Cc2cccc(O)c2[C@@H]1C(C)(C)C ZINC000147071935 342774598 /nfs/dbraw/zinc/77/45/98/342774598.db2.gz GUTZBLLNJCFBNN-GFCCVEGCSA-N 0 0 221.300 2.856 10 10 BFCERN Nc1n[nH]cc1-c1nc(-c2ccccc2)cs1 ZINC000008699898 342802492 /nfs/dbraw/zinc/80/24/92/342802492.db2.gz QYBNRFDOMPBRME-UHFFFAOYSA-N 0 0 242.307 2.782 10 10 BFCERN CCC[C@H](NO)c1cccc(OCC)c1O ZINC000309209604 342911219 /nfs/dbraw/zinc/91/12/19/342911219.db2.gz FLOQMVMXPHFIED-JTQLQIEISA-N 0 0 225.288 2.611 10 10 BFCERN Nc1sccc1C(=O)c1ccc(F)c(F)c1 ZINC000575433952 398327798 /nfs/dbraw/zinc/32/77/98/398327798.db2.gz ZKZXIDONKYKVJJ-UHFFFAOYSA-N 0 0 239.246 2.840 10 10 BFCERN CN(C)c1ccc(-c2cc3nccnc3[nH]2)cc1 ZINC000013492959 343089713 /nfs/dbraw/zinc/08/97/13/343089713.db2.gz MCWHFEZTUZXKFF-UHFFFAOYSA-N 0 0 238.294 2.691 10 10 BFCERN Nc1ccc(N2CCC(CCF)CC2)cc1 ZINC000224391952 343793199 /nfs/dbraw/zinc/79/31/99/343793199.db2.gz QVTDQRWJORDOLU-UHFFFAOYSA-N 0 0 222.307 2.845 10 10 BFCERN Nc1ccc(N2C[C@@H]3CCC(F)(F)[C@H]3C2)cc1 ZINC000409431593 343823863 /nfs/dbraw/zinc/82/38/63/343823863.db2.gz SQNXSKYCRUTRHZ-CABZTGNLSA-N 0 0 238.281 2.750 10 10 BFCERN Nc1ccc(N2C[C@H]3[C@H](CCC3(F)F)C2)cc1 ZINC000409431597 343824279 /nfs/dbraw/zinc/82/42/79/343824279.db2.gz SQNXSKYCRUTRHZ-SKDRFNHKSA-N 0 0 238.281 2.750 10 10 BFCERN CCc1[nH]nc(-c2cccnc2)c1CN=[N+]=[N-] ZINC000409441906 343861890 /nfs/dbraw/zinc/86/18/90/343861890.db2.gz USSQKQBGJRTZCS-UHFFFAOYSA-N 0 0 228.259 2.844 10 10 BFCERN CCN(c1ccc(N)cc1)[C@@H]1CCSC1 ZINC000405696807 343942582 /nfs/dbraw/zinc/94/25/82/343942582.db2.gz PIFDNBUTDRYOQT-GFCCVEGCSA-N 0 0 222.357 2.601 10 10 BFCERN C[C@@H](N=[N+]=[N-])C(=O)c1ccc(F)c(F)c1 ZINC000130743032 345281759 /nfs/dbraw/zinc/28/17/59/345281759.db2.gz PSHBQEGBGYZUEP-RXMQYKEDSA-N 0 0 211.171 2.846 10 10 BFCERN [O-]c1c(Cl)ccc(F)c1[C@@H]1CCCC[NH2+]1 ZINC000216446998 347303952 /nfs/dbraw/zinc/30/39/52/347303952.db2.gz ATEAOYWVBCVKPA-VIFPVBQESA-N 0 0 229.682 2.999 10 10 BFCERN Cc1ccccc1NCc1ccc(O)c(O)c1O ZINC000083373604 179306255 /nfs/dbraw/zinc/30/62/55/179306255.db2.gz WDLNMVOPAXIABN-UHFFFAOYSA-N 0 0 245.278 2.724 10 10 BFCERN Cc1ccnc(Oc2ccc(N)cc2)c1 ZINC000043561707 179463878 /nfs/dbraw/zinc/46/38/78/179463878.db2.gz LQTLWLYORVNVQX-UHFFFAOYSA-N 0 0 200.241 2.765 10 10 BFCERN CCc1ncc(Cc2ccc(N)cc2)s1 ZINC000616590735 350015165 /nfs/dbraw/zinc/01/51/65/350015165.db2.gz KCWCYFAKBFRAKZ-UHFFFAOYSA-N 0 0 218.325 2.879 10 10 BFCERN Cc1ncc(CNc2ccc(N)cc2)s1 ZINC000040997397 180160738 /nfs/dbraw/zinc/16/07/38/180160738.db2.gz LTJMIRDMYQJDFG-UHFFFAOYSA-N 0 0 219.313 2.646 10 10 BFCERN CSCCCn1ccc2cc(N)ccc21 ZINC000129108344 538573054 /nfs/dbraw/zinc/57/30/54/538573054.db2.gz FUNRLJOZWWTDTN-UHFFFAOYSA-N 0 0 220.341 2.977 10 10 BFCERN Nc1ccc(CCC(=O)N2CCCCCC2)cc1 ZINC000020186686 181704638 /nfs/dbraw/zinc/70/46/38/181704638.db2.gz PLVJEBOBRHMPLA-UHFFFAOYSA-N 0 0 246.354 2.604 10 10 BFCERN Nc1ccc(CCNc2ccccc2)cc1 ZINC000040397862 181705291 /nfs/dbraw/zinc/70/52/91/181705291.db2.gz HVGXOQOBZWWCRY-UHFFFAOYSA-N 0 0 212.296 2.923 10 10 BFCERN O=C1c2sccc2-c2ccsc2C1=O ZINC000028863348 182713029 /nfs/dbraw/zinc/71/30/29/182713029.db2.gz MOUQKENTDKBOQJ-UHFFFAOYSA-N 0 0 220.274 2.856 10 10 in-vivo BFCERN [O-]c1c(F)cccc1C[NH2+]CCc1ccccc1 ZINC000083374048 183255137 /nfs/dbraw/zinc/25/51/37/183255137.db2.gz OSUUWJDRXDHMCI-UHFFFAOYSA-N 0 0 245.297 2.864 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccccc1 ZINC000083358067 183255041 /nfs/dbraw/zinc/25/50/41/183255041.db2.gz RFBFWGCRUOCPKM-UHFFFAOYSA-N 0 0 231.270 2.821 10 10 BFCERN Oc1c(F)cccc1CNOCc1ccccc1 ZINC000096880787 183254114 /nfs/dbraw/zinc/25/41/14/183254114.db2.gz CVTZHLQHYATXIY-UHFFFAOYSA-N 0 0 247.269 2.753 10 10 BFCERN Oc1ccc(CNc2cccc(F)c2)cc1O ZINC000019920601 183271941 /nfs/dbraw/zinc/27/19/41/183271941.db2.gz WYZMCDQCOSMJNI-UHFFFAOYSA-N 0 0 233.242 2.849 10 10 BFCERN Oc1ccc(NCc2ccccc2O)cc1 ZINC000037131882 183276275 /nfs/dbraw/zinc/27/62/75/183276275.db2.gz RJNVDTFWDASUSS-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN Oc1ccc(NCc2ccc3c(c2)OCO3)cc1 ZINC000000575156 183276361 /nfs/dbraw/zinc/27/63/61/183276361.db2.gz QRPSSEBQJJEWSZ-UHFFFAOYSA-N 0 0 243.262 2.733 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C1CCCCC1 ZINC000083352750 183255829 /nfs/dbraw/zinc/25/58/29/183255829.db2.gz LUHJUJUNYWPOLB-UHFFFAOYSA-N 0 0 223.291 2.954 10 10 BFCERN O=c1cc2[nH]cc(-c3cccnc3)cc-2cc1O ZINC000013737716 183262694 /nfs/dbraw/zinc/26/26/94/183262694.db2.gz QQQXEUOUDIWAIJ-UHFFFAOYSA-N 0 0 238.246 2.708 10 10 in-vivo BFCERN Oc1ccc2nc(-c3cccc(O)c3O)oc2c1 ZINC000013583600 183284780 /nfs/dbraw/zinc/28/47/80/183284780.db2.gz MRXLNZKXLFWEGB-UHFFFAOYSA-N 0 0 243.218 2.612 10 10 in-vivo BFCERN Oc1ccccc1CN(C1CC1)C(F)(F)F ZINC000095078228 183302185 /nfs/dbraw/zinc/30/21/85/183302185.db2.gz YZGLYJFWPGMZIM-UHFFFAOYSA-N 0 0 231.217 2.876 10 10 BFCERN c1cc2c(cc1N1CCCC1)CCCN2 ZINC000032010099 183369020 /nfs/dbraw/zinc/36/90/20/183369020.db2.gz JYZMQWCVHYDRAD-UHFFFAOYSA-N 0 0 202.301 2.645 10 10 BFCERN O=C1c2ccccc2C(=O)[C@H]2CC=CC[C@@H]12 ZINC000100488090 384642949 /nfs/dbraw/zinc/64/29/49/384642949.db2.gz XPCZSIPRUSOJFO-TXEJJXNPSA-N 0 0 212.248 2.648 10 10 BFCERN C[C@H]([NH2+][C@@H]1C[C@H]1C)c1ccc(F)cc1[O-] ZINC000062748459 386605428 /nfs/dbraw/zinc/60/54/28/386605428.db2.gz FDQPOMPNJKAXPY-VHSKPIJISA-N 0 0 209.264 2.590 10 10 BFCERN C[C@@H]1C[C@H]1Nc1c(N)cccc1Br ZINC000575490307 387264142 /nfs/dbraw/zinc/26/41/42/387264142.db2.gz KDJJLEWMYWGYJI-HZGVNTEJSA-N 0 0 241.132 2.852 10 10 BFCERN C[C@@H]1C[C@@H]1Nc1c(N)cccc1Br ZINC000575490310 387264440 /nfs/dbraw/zinc/26/44/40/387264440.db2.gz KDJJLEWMYWGYJI-MUWHJKNJSA-N 0 0 241.132 2.852 10 10 BFCERN CC(C)[C@H](C)[NH2+]Cc1cc(F)ccc1O ZINC000226582396 388723367 /nfs/dbraw/zinc/72/33/67/388723367.db2.gz LEGXLAUHSHFZPG-VIFPVBQESA-N 0 0 211.280 2.665 10 10 BFCERN CCC(=O)C(=O)c1ccc(Br)s1 ZINC000057535993 168196927 /nfs/dbraw/zinc/19/69/27/168196927.db2.gz CQWFWXNNMWWMEV-UHFFFAOYSA-N 0 0 247.113 2.672 10 10 BFCERN CCOc1ccccc1Oc1ccc(N)cn1 ZINC000020278496 170597441 /nfs/dbraw/zinc/59/74/41/170597441.db2.gz HDJUCJSTHYOAIO-UHFFFAOYSA-N 0 0 230.267 2.855 10 10 BFCERN CC[C@H](C)N(CC)C(=O)Nc1ccc(N)cc1 ZINC000035408163 171311637 /nfs/dbraw/zinc/31/16/37/171311637.db2.gz SZYIIPJZZNBIDK-JTQLQIEISA-N 0 0 235.331 2.921 10 10 BFCERN CN(C(=O)c1cccs1)c1ccc(N)cc1 ZINC000034939057 172344349 /nfs/dbraw/zinc/34/43/49/172344349.db2.gz RENSQKVBFMSPKX-UHFFFAOYSA-N 0 0 232.308 2.607 10 10 BFCERN COc1c(Cl)cc(N(C)C)c(N)c1Cl ZINC000096888673 174930179 /nfs/dbraw/zinc/93/01/79/174930179.db2.gz CPGOBVLREQJURL-UHFFFAOYSA-N 0 0 235.114 2.650 10 10 BFCERN COc1ccc(COCc2ccc(N)cc2)cc1 ZINC000019965622 175114691 /nfs/dbraw/zinc/11/46/91/175114691.db2.gz BVOOVOJIWGCVKU-UHFFFAOYSA-N 0 0 243.306 2.994 10 10 BFCERN COc1ccc(N2Cc3cccc(N)c3C2)cc1 ZINC000011730970 175140082 /nfs/dbraw/zinc/14/00/82/175140082.db2.gz VYVYGBHAPCEJNA-UHFFFAOYSA-N 0 0 240.306 2.798 10 10 BFCERN COc1ccc(Nc2ccc(N)cn2)cc1C ZINC000049529121 175156191 /nfs/dbraw/zinc/15/61/91/175156191.db2.gz HAKCXVPBYWEPNA-UHFFFAOYSA-N 0 0 229.283 2.724 10 10 BFCERN COc1cccc(CNc2cccc(O)c2)c1O ZINC000020193522 175268966 /nfs/dbraw/zinc/26/89/66/175268966.db2.gz GKASSSTWPZBRNU-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN COc1ccccc1NCc1ccc(O)cc1O ZINC000019901821 175338054 /nfs/dbraw/zinc/33/80/54/175338054.db2.gz WMWKTTLLIDNTQH-UHFFFAOYSA-N 0 0 245.278 2.719 10 10 BFCERN C[C@H](NC(=O)Cc1ccc(N)cc1)C1CCCC1 ZINC000070304940 176795497 /nfs/dbraw/zinc/79/54/97/176795497.db2.gz KVEXGJYRVKJMNV-NSHDSACASA-N 0 0 246.354 2.506 10 10 BFCERN C[C@H](Nc1c(N)cccc1Cl)[C@@H]1CCCO1 ZINC000035734668 176931483 /nfs/dbraw/zinc/93/14/83/176931483.db2.gz OBXJVGZIYYPDTJ-KWQFWETISA-N 0 0 240.734 2.902 10 10 BFCERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@H]1C[C@@H]1C ZINC000038089475 177340231 /nfs/dbraw/zinc/34/02/31/177340231.db2.gz JXVTYMOYRUUIGA-NHCYSSNCSA-N 0 0 233.311 2.568 10 10 BFCERN O=C1c2ccsc2-c2sccc2C1=O ZINC000114466654 323194251 /nfs/dbraw/zinc/19/42/51/323194251.db2.gz HRKPZDPFRDQSKZ-UHFFFAOYSA-N 0 0 220.274 2.856 10 10 BFCERN CCC[C@H]1C[C@@H]1NC(=O)Nc1ccc(N)cc1 ZINC000233385677 635531853 /nfs/dbraw/zinc/53/18/53/635531853.db2.gz BMDCICVFBKLLMH-CABZTGNLSA-N 0 0 233.315 2.579 10 10 BFCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])C1(C)CC1 ZINC000309660082 632623571 /nfs/dbraw/zinc/62/35/71/632623571.db2.gz ASMIMQUBOYKJNF-SECBINFHSA-N 0 0 223.291 2.810 10 10 BFCERN O[C@H](CSc1nccs1)c1ccccc1 ZINC000040444518 633786543 /nfs/dbraw/zinc/78/65/43/633786543.db2.gz QXYNTVLPGSBODV-SNVBAGLBSA-N 0 0 237.349 2.969 10 10 BFCERN Cc1ccncc1NCc1cccc(F)c1O ZINC000083358586 643439881 /nfs/dbraw/zinc/43/98/81/643439881.db2.gz SYKVYXCNYADGPI-UHFFFAOYSA-N 0 0 232.258 2.847 10 10 BFCERN [NH3+][C@H](c1cc(F)cc(Cl)c1[O-])C1CC1 ZINC000095714693 644766266 /nfs/dbraw/zinc/76/62/66/644766266.db2.gz LHZBAPALFDANMO-VIFPVBQESA-N 0 0 215.655 2.595 10 10 BFCERN CC1(C)C[C@@]1(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000701970223 712033655 /nfs/dbraw/zinc/03/36/55/712033655.db2.gz WOXYCXDDGXPBOH-CYBMUJFWSA-N 0 0 223.291 2.810 10 10 BFCERN CC[C@H]([NH3+])c1cc(C)cc(Br)c1[O-] ZINC000238311236 711889343 /nfs/dbraw/zinc/88/93/43/711889343.db2.gz RFCLKYXZEMZWCZ-VIFPVBQESA-N 0 0 244.132 2.873 10 10 BFCERN Cc1ccc(-c2cccs2)n1CCO ZINC000041216238 178327868 /nfs/dbraw/zinc/32/78/68/178327868.db2.gz FSFJZIJSBDZYKA-UHFFFAOYSA-N 0 0 207.298 2.517 10 10 BFCERN CC(C)CNC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000029565952 343143931 /nfs/dbraw/zinc/14/39/31/343143931.db2.gz KPXWXLBMKCVYHL-JXMROGBWSA-N 0 0 246.354 2.538 10 10 BFCERN CN(C)c1ccc(C2=CCC(=O)CC2)cc1 ZINC000214938603 349837186 /nfs/dbraw/zinc/83/71/86/349837186.db2.gz XQYUGSQFJCFOAF-UHFFFAOYSA-N 0 0 215.296 2.889 10 10 BFCERN COCC1(C)CCN(c2ccc(N)cc2)CC1 ZINC000409436271 343837990 /nfs/dbraw/zinc/83/79/90/343837990.db2.gz YYHJSJZFPHHMLN-UHFFFAOYSA-N 0 0 234.343 2.522 10 10 BFCERN CCc1[nH]nc(CC(C)C)c1CN=[N+]=[N-] ZINC000409438270 343850200 /nfs/dbraw/zinc/85/02/00/343850200.db2.gz BZOSGYXTBDDWMS-UHFFFAOYSA-N 0 0 207.281 2.981 10 10 BFCERN Cc1ccc2c(c1)C(=O)C1=CCC=C[C@H]1C2=O ZINC000022057963 343892048 /nfs/dbraw/zinc/89/20/48/343892048.db2.gz MVAHBZKKQANYBZ-MNOVXSKESA-N 0 0 224.259 2.732 10 10 BFCERN CCN(Cc1ccccc1O)C(F)(F)F ZINC000095091139 344332944 /nfs/dbraw/zinc/33/29/44/344332944.db2.gz SPWRCUZYOACTCP-UHFFFAOYSA-N 0 0 219.206 2.734 10 10 BFCERN Nc1cnc(Sc2ccccc2)s1 ZINC000226767301 344730449 /nfs/dbraw/zinc/73/04/49/344730449.db2.gz ZCRDENGWONPPCU-UHFFFAOYSA-N 0 0 208.311 2.877 10 10 BFCERN CCC[C@H]([NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000238244273 344999287 /nfs/dbraw/zinc/99/92/87/344999287.db2.gz QKXJBSGEYBSIOV-VIFPVBQESA-N 0 0 217.671 2.985 10 10 BFCERN CC(=O)c1ccc(Sc2nccs2)cn1 ZINC000148089134 345239609 /nfs/dbraw/zinc/23/96/09/345239609.db2.gz QSVPZMDWVJSADH-UHFFFAOYSA-N 0 0 236.321 2.892 10 10 BFCERN c1ccc2c(c1)NC[C@@H](c1cccnc1)N2 ZINC000616691290 345520805 /nfs/dbraw/zinc/52/08/05/345520805.db2.gz ZLJYJORUHSHYIE-ZDUSSCGKSA-N 0 0 211.268 2.660 10 10 BFCERN Nc1ccc(NCc2ccc(O)cc2)cc1 ZINC000140466380 345855754 /nfs/dbraw/zinc/85/57/54/345855754.db2.gz VXQLUVJWYMCFGD-UHFFFAOYSA-N 0 0 214.268 2.587 10 10 BFCERN C[C@H]1C[C@@H]1Cn1ccc2cc(N)ccc21 ZINC000722661858 537929561 /nfs/dbraw/zinc/92/95/61/537929561.db2.gz ANVNRYWVXXOMDY-GXSJLCMTSA-N 0 0 200.285 2.880 10 10 BFCERN Cc1cccnc1N(C)Cc1ccc(N)cc1 ZINC000051041317 179389575 /nfs/dbraw/zinc/38/95/75/179389575.db2.gz UDUUAFRGAQYWJJ-UHFFFAOYSA-N 0 0 227.311 2.609 10 10 BFCERN CC(C)N(Cc1ccc(N)cc1)C(=O)[C@H]1C[C@@H]1C ZINC000035064749 187421229 /nfs/dbraw/zinc/42/12/29/187421229.db2.gz HOUDQGBJXLGWGZ-FZMZJTMJSA-N 0 0 246.354 2.662 10 10 BFCERN COc1ccc(CNc2ccc(N)cc2)cc1 ZINC000008474766 350156480 /nfs/dbraw/zinc/15/64/80/350156480.db2.gz NKTUAJLXRHKKSV-UHFFFAOYSA-N 0 0 228.295 2.890 10 10 BFCERN Cc1nc2ccccc2n1Cc1ccc(N)cc1 ZINC000019399861 180104403 /nfs/dbraw/zinc/10/44/03/180104403.db2.gz KWRVCUQDWNXSFM-UHFFFAOYSA-N 0 0 237.306 2.975 10 10 BFCERN Cc1ncn(CCCOc2ccc(N)cc2)c1C ZINC000051925958 180286668 /nfs/dbraw/zinc/28/66/68/180286668.db2.gz LNXPKQCMACQHQZ-UHFFFAOYSA-N 0 0 245.326 2.551 10 10 BFCERN Cc1nn(CCc2ccc(N)cc2)c(C)c1Cl ZINC000050585889 180389027 /nfs/dbraw/zinc/38/90/27/180389027.db2.gz JJSPVKQUYWNXMA-UHFFFAOYSA-N 0 0 249.745 2.978 10 10 BFCERN CCC[C@H]([NH3+])c1ccc(F)c(Cl)c1[O-] ZINC000306845749 351157625 /nfs/dbraw/zinc/15/76/25/351157625.db2.gz HGDYPLHZCLNPEB-QMMMGPOBSA-N 0 0 217.671 2.985 10 10 BFCERN Nc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616679963 351246767 /nfs/dbraw/zinc/24/67/67/351246767.db2.gz IKWXUOIZWBYJSY-CQSZACIVSA-N 0 0 225.295 2.848 10 10 BFCERN CC(C)CC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089444 188116740 /nfs/dbraw/zinc/11/67/40/188116740.db2.gz XGBUYHDMSJTPSD-NSHDSACASA-N 0 0 235.327 2.958 10 10 BFCERN [O-]c1c(Cl)cccc1[C@H]1CCCC[NH2+]1 ZINC000082964526 188178221 /nfs/dbraw/zinc/17/82/21/188178221.db2.gz HBVFBXYSLZYILH-SNVBAGLBSA-N 0 0 211.692 2.860 10 10 BFCERN Oc1ccc(/C=C\C(F)(F)F)cc1O ZINC000584611276 358275105 /nfs/dbraw/zinc/27/51/05/358275105.db2.gz YKHOQSAKXPSDAJ-ARJAWSKDSA-N 0 0 204.147 2.673 10 10 BFCERN CCCC(=O)C(=O)c1ccccc1Cl ZINC000584613045 358276769 /nfs/dbraw/zinc/27/67/69/358276769.db2.gz PKTMFIZWHIMQOF-UHFFFAOYSA-N 0 0 210.660 2.892 10 10 BFCERN COC(=O)CCCCCCc1ccc(N)cc1 ZINC000584595243 358252704 /nfs/dbraw/zinc/25/27/04/358252704.db2.gz UNNRVKAFPCQXNP-UHFFFAOYSA-N 0 0 235.327 2.935 10 10 BFCERN C[C@]1(O)CCC[C@]1(C)Sc1nccs1 ZINC000306238296 359400055 /nfs/dbraw/zinc/40/00/55/359400055.db2.gz POMSITMHPFAAIR-UWVGGRQHSA-N 0 0 229.370 2.929 10 10 BFCERN C[NH2+][C@H](C)c1ccc(Cl)c(Cl)c1[O-] ZINC000306335928 359635755 /nfs/dbraw/zinc/63/57/55/359635755.db2.gz VMYQCPQLFIVLSV-RXMQYKEDSA-N 0 0 220.099 2.979 10 10 BFCERN [NH3+][C@H](CF)c1cc(Cl)cc(Cl)c1[O-] ZINC000238683943 361179052 /nfs/dbraw/zinc/17/90/52/361179052.db2.gz YXEBRLSTPXKVSA-SSDOTTSWSA-N 0 0 224.062 2.668 10 10 BFCERN N[C@H](c1ccc(Cl)cc1O)C(F)(F)F ZINC000072194967 181631193 /nfs/dbraw/zinc/63/11/93/181631193.db2.gz TWJYSMDGXRQQHJ-SSDOTTSWSA-N 0 0 225.597 2.608 10 10 BFCERN Clc1ccc(Sc2nccs2)nn1 ZINC000040677080 373594120 /nfs/dbraw/zinc/59/41/20/373594120.db2.gz YOIJNQOSBDJNAF-UHFFFAOYSA-N 0 0 229.717 2.738 10 10 BFCERN Cc1cc(C=O)c(C)n1-c1ccc(Cl)cn1 ZINC000009261744 373732175 /nfs/dbraw/zinc/73/21/75/373732175.db2.gz GFAILVGYTDAWKR-UHFFFAOYSA-N 0 0 234.686 2.955 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]C1CCSCC1 ZINC000163172677 183254571 /nfs/dbraw/zinc/25/45/71/183254571.db2.gz MNFLPCYNSXZNBC-UHFFFAOYSA-N 0 0 241.331 2.517 10 10 BFCERN Oc1ccc(F)cc1CNc1cccnc1 ZINC000083349251 183274682 /nfs/dbraw/zinc/27/46/82/183274682.db2.gz XGRORRQCXXQGEY-UHFFFAOYSA-N 0 0 218.231 2.538 10 10 BFCERN Oc1ccc(O)c(CNc2ccccc2)c1 ZINC000001661915 183276990 /nfs/dbraw/zinc/27/69/90/183276990.db2.gz ZHXUBXUTTITGJH-UHFFFAOYSA-N 0 0 215.252 2.710 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1cccc(F)c1 ZINC000083380247 183255895 /nfs/dbraw/zinc/25/58/95/183255895.db2.gz MCAFVCSLNWVPIH-UHFFFAOYSA-N 0 0 249.260 2.960 10 10 BFCERN [O-]c1cc(Cl)c(F)cc1[C@@H]1CCC[NH2+]1 ZINC000072202114 183256795 /nfs/dbraw/zinc/25/67/95/183256795.db2.gz ACCLRMCQZIFOOZ-VIFPVBQESA-N 0 0 215.655 2.609 10 10 BFCERN Oc1cc2onc(-c3ccccc3)c2cc1O ZINC000034164053 183263274 /nfs/dbraw/zinc/26/32/74/183263274.db2.gz XKEPSWAHMXNBNY-UHFFFAOYSA-N 0 0 227.219 2.906 10 10 BFCERN CCCN1CCCCc2cc(O)c(O)cc21 ZINC000039098413 169191078 /nfs/dbraw/zinc/19/10/78/169191078.db2.gz PRZCVDNJOMPGNQ-UHFFFAOYSA-N 0 0 221.300 2.651 10 10 BFCERN O=C1c2ccccc2-c2nnc3c(c21)CCCC3 ZINC000013743551 384868157 /nfs/dbraw/zinc/86/81/57/384868157.db2.gz MNNBYUNXKZDPLL-UHFFFAOYSA-N 0 0 236.274 2.567 10 10 BFCERN CCOc1ccccc1C(=O)CN=[N+]=[N-] ZINC000108433133 385234548 /nfs/dbraw/zinc/23/45/48/385234548.db2.gz JAFMXGLMBSTUGL-UHFFFAOYSA-N 0 0 205.217 2.578 10 10 BFCERN C[C@@H]1C[C@H]1[NH2+]Cc1cccc(Cl)c1[O-] ZINC000157758599 385271125 /nfs/dbraw/zinc/27/11/25/385271125.db2.gz HWTRPSJVXHFZBN-GMSGAONNSA-N 0 0 211.692 2.544 10 10 BFCERN Cc1cc(C(=O)N(C)c2ccc(N)cc2)c(C)o1 ZINC000034939042 177743692 /nfs/dbraw/zinc/74/36/92/177743692.db2.gz ZVFSKWGBXBTQTJ-UHFFFAOYSA-N 0 0 244.294 2.755 10 10 BFCERN CC(C)OC(=O)CCCc1ccc(N)cc1 ZINC000033611512 167153898 /nfs/dbraw/zinc/15/38/98/167153898.db2.gz FWVZCPVWNAKKJH-UHFFFAOYSA-N 0 0 221.300 2.543 10 10 BFCERN CC(C)S[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000037685331 167336108 /nfs/dbraw/zinc/33/61/08/167336108.db2.gz AYKCSZYNJZZYIQ-VIFPVBQESA-N 0 0 238.356 2.737 10 10 BFCERN CC1(C)CC[C@@H]2C(=O)C(=O)c3ccccc3[C@@H]2O1 ZINC000003596273 167938003 /nfs/dbraw/zinc/93/80/03/167938003.db2.gz FGGFBHJNRSCDBK-RISCZKNCSA-N 0 0 244.290 2.698 10 10 investigational BFCERN CC1(C)CC[C@@H]2C(=O)C(=O)c3ccccc3[C@H]2O1 ZINC000003596274 167938546 /nfs/dbraw/zinc/93/85/46/167938546.db2.gz FGGFBHJNRSCDBK-BXUZGUMPSA-N 0 0 244.290 2.698 10 10 investigational BFCERN CC[C@H](C)C(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035081106 171246901 /nfs/dbraw/zinc/24/69/01/171246901.db2.gz KPAMWCGKIBJJCY-NSHDSACASA-N 0 0 246.354 2.806 10 10 BFCERN CCn1ccnc1N=Nc1cccnc1 ZINC000256001157 172226246 /nfs/dbraw/zinc/22/62/46/172226246.db2.gz SFLQHICXWKXRFT-UHFFFAOYSA-N 0 0 201.233 2.713 10 10 BFCERN CN(C(=O)Nc1ccc(N)cc1)c1ccccc1 ZINC000035407530 172323162 /nfs/dbraw/zinc/32/31/62/172323162.db2.gz QDGCBIUEXVSIOC-UHFFFAOYSA-N 0 0 241.294 2.937 10 10 BFCERN COc1ccc(Nc2ccc(N)cn2)cc1F ZINC000037290581 175156167 /nfs/dbraw/zinc/15/61/67/175156167.db2.gz GGQOQHFZXMYKIN-UHFFFAOYSA-N 0 0 233.246 2.555 10 10 BFCERN COc1ccccc1CN(C)c1ccc(N)cc1 ZINC000042307883 175325766 /nfs/dbraw/zinc/32/57/66/175325766.db2.gz NQZVTYHXVQLGNF-UHFFFAOYSA-N 0 0 242.322 2.914 10 10 BFCERN C[C@@H](Oc1ccc(N)cc1)C(=O)c1cccs1 ZINC000040354203 176004796 /nfs/dbraw/zinc/00/47/96/176004796.db2.gz NDKWJNFQFCEZAR-SECBINFHSA-N 0 0 247.319 2.981 10 10 BFCERN C[C@H](NC(=O)Nc1ccc(N)cc1)c1ccco1 ZINC000035739680 176805085 /nfs/dbraw/zinc/80/50/85/176805085.db2.gz RKSQYHHCQHIJHR-VIFPVBQESA-N 0 0 245.282 2.745 10 10 BFCERN C[C@H](Oc1ccc(N)cc1)C(=O)c1ccccc1 ZINC000040353678 177023117 /nfs/dbraw/zinc/02/31/17/177023117.db2.gz FRQPLRPJHPQSNV-NSHDSACASA-N 0 0 241.290 2.919 10 10 BFCERN C[C@H](c1ccccc1O)n1nnc2ccccc21 ZINC000005374726 177042382 /nfs/dbraw/zinc/04/23/82/177042382.db2.gz UYDCLOXBSFRWTH-SNVBAGLBSA-N 0 0 239.278 2.746 10 10 BFCERN C[C@H](c1ccccc1O)N(C)C(=O)c1ccc[nH]1 ZINC000038089657 177042557 /nfs/dbraw/zinc/04/25/57/177042557.db2.gz IPQPYFFRSDUSCO-SNVBAGLBSA-N 0 0 244.294 2.554 10 10 BFCERN Cc1[nH]nc(N)c1N=Nc1ccccc1 ZINC000301054742 525474563 /nfs/dbraw/zinc/47/45/63/525474563.db2.gz IFZMLVRAMWGWPQ-UHFFFAOYSA-N 0 0 201.233 2.716 10 10 BFCERN CC[C@@H]([NH3+])c1cc(F)cc(Br)c1[O-] ZINC000095716880 636052907 /nfs/dbraw/zinc/05/29/07/636052907.db2.gz BPHSIECHILDRCQ-MRVPVSSYSA-N 0 0 248.095 2.704 10 10 BFCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccsc1 ZINC000165163126 640541779 /nfs/dbraw/zinc/54/17/79/640541779.db2.gz VNGWSKAKQUYHDJ-UHFFFAOYSA-N 0 0 237.299 2.883 10 10 BFCERN CC(C)(C)[C@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000238172432 642792483 /nfs/dbraw/zinc/79/24/83/642792483.db2.gz GIOZNEZSABIOAJ-SNVBAGLBSA-N 0 0 215.243 2.716 10 10 BFCERN Nc1ccc(Cc2nc(CC3CCC3)no2)cc1 ZINC000306089305 643294363 /nfs/dbraw/zinc/29/43/63/643294363.db2.gz IOWVZKREUUBCCW-UHFFFAOYSA-N 0 0 243.310 2.585 10 10 BFCERN C[C@@H](NC(=O)Cc1ccc(N)cc1)C1CCCC1 ZINC000070304941 643385729 /nfs/dbraw/zinc/38/57/29/643385729.db2.gz KVEXGJYRVKJMNV-LLVKDONJSA-N 0 0 246.354 2.506 10 10 BFCERN CCC[C@@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708440394 712195158 /nfs/dbraw/zinc/19/51/58/712195158.db2.gz AGVIJKRYSTZGAT-PRHODGIISA-N 0 0 241.281 2.949 10 10 BFCERN