smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2sc3nc(=O)cc(O)n3c2cc1C ZINC000002199652 178308939 /nfs/dbraw/zinc/30/89/39/178308939.db2.gz IFEGJVCFWFEQFP-UHFFFAOYSA-N 0 2 246.291 2.232 10 0 BEAELN CCCC(=O)c1c(O)cc(CCC)oc1=O ZINC000199801174 342696885 /nfs/dbraw/zinc/69/68/85/342696885.db2.gz BUBOFHGDORBTTP-UHFFFAOYSA-N 0 2 224.256 2.281 10 0 BEAELN O=C1C=C(O)[C@@H](CCCc2ccccc2)O1 ZINC000146409171 342769456 /nfs/dbraw/zinc/76/94/56/342769456.db2.gz CDRAXZCZZUYGRB-GFCCVEGCSA-N 0 2 218.252 2.377 10 0 BEAELN CCCn1c[nH+]c2cccc(C(=O)[O-])c21 ZINC000083254325 187243102 /nfs/dbraw/zinc/24/31/02/187243102.db2.gz PUKHCPVRTKCXFW-UHFFFAOYSA-N 0 2 204.229 2.145 10 0 BEAELN CC[C@H](C)[C@H]([NH3+])c1n[nH]c(C2CCC2)n1 ZINC000616569382 344170459 /nfs/dbraw/zinc/17/04/59/344170459.db2.gz IZHSMQHCNSEJSC-CBAPKCEASA-N 0 2 208.309 2.118 10 0 BEAELN CCOC(=O)Cc1ccc(Cl)c(O)c1C#N ZINC000396143270 344616751 /nfs/dbraw/zinc/61/67/51/344616751.db2.gz ASZZENUTPQTSOL-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN CCOC(=O)c1ccc(O)c(C#N)c1Cl ZINC000396143037 344616887 /nfs/dbraw/zinc/61/68/87/344616887.db2.gz LEFHBOTZOFXPGN-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCc1c(S)cc(C#N)cc1CC(=O)OC ZINC000396158205 344629480 /nfs/dbraw/zinc/62/94/80/344629480.db2.gz KFEOJNSWGOEEIC-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCOC(=O)[C@H](C#N)CC(=O)c1ccccc1C ZINC000096304336 346108442 /nfs/dbraw/zinc/10/84/42/346108442.db2.gz WMMCEWZIGFVUKE-NSHDSACASA-N 0 2 245.278 2.271 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cccc(F)c1F ZINC000675054706 537962489 /nfs/dbraw/zinc/96/24/89/537962489.db2.gz SPSGGXRHLJTWHE-UHFFFAOYSA-N 0 2 224.210 2.379 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1ccccc1F ZINC000675054840 537978394 /nfs/dbraw/zinc/97/83/94/537978394.db2.gz UWQHWXZHOVBPPE-UHFFFAOYSA-N 0 2 206.220 2.240 10 0 BEAELN Cc1[nH+]cn(-c2ccccc2C)c1C(=O)[O-] ZINC000082535212 179242255 /nfs/dbraw/zinc/24/22/55/179242255.db2.gz TUEKTGNXEGQIOA-UHFFFAOYSA-N 0 2 216.240 2.187 10 0 BEAELN CCc1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243137 537992221 /nfs/dbraw/zinc/99/22/21/537992221.db2.gz LZIAHESCGPLMFV-UHFFFAOYSA-N 0 2 231.177 2.016 10 0 BEAELN O=[N+]([O-])c1c(F)ccc(O)c1Br ZINC000150260179 350072980 /nfs/dbraw/zinc/07/29/80/350072980.db2.gz IMJQQBJAMAAYBI-UHFFFAOYSA-N 0 2 235.996 2.202 10 0 BEAELN Cc1n[nH]c(NC(=O)[C@@H]2C[C@H]2C2CCCCC2)n1 ZINC000163784434 180012500 /nfs/dbraw/zinc/01/25/00/180012500.db2.gz ZWMDRJOHYVEQIQ-WDEREUQCSA-N 0 2 248.330 2.268 10 0 BEAELN Cc1nc2ccccc2n1Cc1n[nH]c(=S)o1 ZINC000020159293 180104642 /nfs/dbraw/zinc/10/46/42/180104642.db2.gz VTFABDFLRJQWAC-UHFFFAOYSA-N 0 2 246.295 2.065 10 0 BEAELN CC(C(=O)C1CC1)=C(O)c1ccccc1 ZINC000083053883 538070397 /nfs/dbraw/zinc/07/03/97/538070397.db2.gz JJJRYNZELMNFMC-SECBINFHSA-N 0 2 202.253 2.485 10 0 BEAELN O=C(C1=C(O)c2ccccc2C1)C1CC1 ZINC000109262174 538091549 /nfs/dbraw/zinc/09/15/49/538091549.db2.gz OYRUONBEMDWCSR-LLVKDONJSA-N 0 2 200.237 2.021 10 0 BEAELN C=Cc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)cc1 ZINC000409424622 350475784 /nfs/dbraw/zinc/47/57/84/350475784.db2.gz XBQFQTCXIGUEEE-UHFFFAOYSA-N 0 2 228.251 2.273 10 0 BEAELN Cc1ccc(OCC(C)C)c(C(=O)[O-])[nH+]1 ZINC000085973659 350833153 /nfs/dbraw/zinc/83/31/53/350833153.db2.gz BQMSWLPICWOYMQ-UHFFFAOYSA-N 0 2 209.245 2.123 10 0 BEAELN O=C([O-])N1CC[C@H](n2cc[nH+]c2)c2ccccc21 ZINC000616676176 351241088 /nfs/dbraw/zinc/24/10/88/351241088.db2.gz VRULPLHDZLWEIK-NSHDSACASA-N 0 2 243.266 2.361 10 0 BEAELN O=C([O-])N1C[C@@H](c2c[nH+]c[nH]2)Nc2ccccc21 ZINC000616687176 351259816 /nfs/dbraw/zinc/25/98/16/351259816.db2.gz ZGHCGKGURIYIHX-JTQLQIEISA-N 0 2 244.254 2.061 10 0 BEAELN O=C([O-])N1C[C@@H](c2c[nH]c[nH+]2)Nc2ccccc21 ZINC000616687176 351259818 /nfs/dbraw/zinc/25/98/18/351259818.db2.gz ZGHCGKGURIYIHX-JTQLQIEISA-N 0 2 244.254 2.061 10 0 BEAELN CCOC(=O)C1=C(O)c2ccccc2[C@H]1C ZINC000307349133 352119495 /nfs/dbraw/zinc/11/94/95/352119495.db2.gz RXXHGJXKTYHLGW-KCJUWKMLSA-N 0 2 218.252 2.166 10 0 BEAELN Cc1sccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000307469505 353078154 /nfs/dbraw/zinc/07/81/54/353078154.db2.gz UCSPIEYEBNJAAD-RKDXNWHRSA-N 0 2 243.353 2.235 10 0 BEAELN CC(C)C(=O)C=C(O)c1ccc2c(c1)OCCO2 ZINC000049836115 188299400 /nfs/dbraw/zinc/29/94/00/188299400.db2.gz XVGAOHMNXRJICL-UHFFFAOYSA-N 0 2 248.278 2.256 10 0 BEAELN Cc1cc(N2CCC[C@H](C)[C@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675074075 538506903 /nfs/dbraw/zinc/50/69/03/538506903.db2.gz XHEDUNZHAJKXQI-WCBMZHEXSA-N 0 2 249.314 2.108 10 0 BEAELN Cc1cc(N2CCC[C@@H](C)[C@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675074071 538506933 /nfs/dbraw/zinc/50/69/33/538506933.db2.gz XHEDUNZHAJKXQI-PSASIEDQSA-N 0 2 249.314 2.108 10 0 BEAELN N=c1[nH]nc(-c2cncc(C(F)(F)F)c2)s1 ZINC000584614893 358279278 /nfs/dbraw/zinc/27/92/78/358279278.db2.gz AUKCZNYXGKPKOX-UHFFFAOYSA-N 0 2 246.217 2.031 10 0 BEAELN C[NH+](C)[C@@H](C(=O)[O-])c1ccsc1Cl ZINC000306240836 359420302 /nfs/dbraw/zinc/42/03/02/359420302.db2.gz RFDOSQLJDAQWJE-ZCFIWIBFSA-N 0 2 219.693 2.089 10 0 BEAELN C[C@@H]1CCC[C@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000300889002 541309762 /nfs/dbraw/zinc/30/97/62/541309762.db2.gz JRBRHDRRFOPFHY-BDAKNGLRSA-N 0 2 208.261 2.333 10 0 BEAELN O=C([O-])c1cn2cc(-c3ccccn3)ccc2[nH+]1 ZINC000116962242 370858438 /nfs/dbraw/zinc/85/84/38/370858438.db2.gz UTRHHBXFIAIQFN-UHFFFAOYSA-N 0 2 239.234 2.095 10 0 BEAELN CCOC(=O)[C@@H](C#N)CC(=O)c1cccc(C)c1 ZINC000115354480 368990081 /nfs/dbraw/zinc/99/00/81/368990081.db2.gz ZWBNBQSNPSXVPE-GFCCVEGCSA-N 0 2 245.278 2.271 10 0 BEAELN CCOC(=O)[C@@H](C#N)CC(=O)c1cccc(F)c1 ZINC000115354610 368990414 /nfs/dbraw/zinc/99/04/14/368990414.db2.gz PFGOEOOUOBGOBD-SNVBAGLBSA-N 0 2 249.241 2.101 10 0 BEAELN c1n[nH]cc1-c1csc(Nc2ncccn2)n1 ZINC000113682187 370453460 /nfs/dbraw/zinc/45/34/60/370453460.db2.gz KFPNLVMHHHVXTQ-UHFFFAOYSA-N 0 2 244.283 2.067 10 0 BEAELN Cc1cnc(-c2nc(=S)o[nH]2)c(C)c1 ZINC000227570577 371895416 /nfs/dbraw/zinc/89/54/16/371895416.db2.gz FHGIWGPEBPKGEL-UHFFFAOYSA-N 0 2 207.258 2.037 10 0 BEAELN Cc1c(Cl)cc(C(N)=O)c(O)c1Cl ZINC000139893819 372254512 /nfs/dbraw/zinc/25/45/12/372254512.db2.gz HVGOIYSIZCMLOW-UHFFFAOYSA-N 0 2 220.055 2.106 10 0 BEAELN O=c1ccc2cc(Br)c(O)cc2o1 ZINC000034195607 183001367 /nfs/dbraw/zinc/00/13/67/183001367.db2.gz JDANGKVKRGSKKA-UHFFFAOYSA-N 0 2 241.040 2.261 10 0 BEAELN O=Cc1cc(Br)c(F)c(F)c1O ZINC000040449907 384154021 /nfs/dbraw/zinc/15/40/21/384154021.db2.gz GZYDORINQPDUJX-UHFFFAOYSA-N 0 2 236.999 2.245 10 0 BEAELN Cc1c(F)c(F)c(F)cc1C(O)(F)F ZINC000059796809 385056029 /nfs/dbraw/zinc/05/60/29/385056029.db2.gz YAJWLVYRPRUIGS-UHFFFAOYSA-N 0 2 212.117 2.454 10 0 BEAELN CO[C@H](C)c1nsc(N[C@@H](C)C(C)C)n1 ZINC000336688625 385706833 /nfs/dbraw/zinc/70/68/33/385706833.db2.gz LVQXOYHHEHRALQ-JGVFFNPUSA-N 0 2 229.349 2.124 10 0 BEAELN CC(C)c1cn2ccc(C(=O)[O-])cc2[nH+]1 ZINC000070656117 385877705 /nfs/dbraw/zinc/87/77/05/385877705.db2.gz UJKHMSOWPUKWJS-UHFFFAOYSA-N 0 2 204.229 2.156 10 0 BEAELN Cc1ccc(CNc2ccc(C(=O)[O-])c[nH+]2)o1 ZINC000053040084 386173937 /nfs/dbraw/zinc/17/39/37/386173937.db2.gz ZOKXHYSIHYVHLX-UHFFFAOYSA-N 0 2 232.239 2.293 10 0 BEAELN OCc1ccc(Cl)c(O)c1Br ZINC000575675499 387358233 /nfs/dbraw/zinc/35/82/33/387358233.db2.gz MDICTJIOKWXJLB-UHFFFAOYSA-N 0 2 237.480 2.300 10 0 BEAELN O=C1CC(=O)c2cc(Cl)cc(F)c2N1 ZINC000253629946 388621446 /nfs/dbraw/zinc/62/14/46/388621446.db2.gz NWEPOGGMAOOFKI-UHFFFAOYSA-N 0 2 213.595 2.439 10 0 BEAELN CC(C)[C@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000020523633 487593413 /nfs/dbraw/zinc/59/34/13/487593413.db2.gz MZWRJMMAXLYVJG-QMMMGPOBSA-N 0 2 208.261 2.236 10 0 BEAELN O=C([O-])c1[nH+]c(-c2cccnc2)c2ccccn21 ZINC000536959164 411265999 /nfs/dbraw/zinc/26/59/99/411265999.db2.gz OPASEYKKCICWQE-UHFFFAOYSA-N 0 2 239.234 2.095 10 0 BEAELN CCOC(=O)C1=C(O)c2ccsc2CC1 ZINC000061326303 170282019 /nfs/dbraw/zinc/28/20/19/170282019.db2.gz VOPPHDMLTAQJMA-QMMMGPOBSA-N 0 2 224.281 2.056 10 0 BEAELN CCn1c(=O)c2ccsc2[nH]c1=S ZINC000021949863 172133487 /nfs/dbraw/zinc/13/34/87/172133487.db2.gz BTMFAPDRPCIGBE-UHFFFAOYSA-N 0 2 212.299 2.140 10 0 BEAELN CCn1c(C)[nH+]c2cccc(C(=O)[O-])c21 ZINC000083254332 172139155 /nfs/dbraw/zinc/13/91/55/172139155.db2.gz RPWPESLOCSAQBP-UHFFFAOYSA-N 0 2 204.229 2.063 10 0 BEAELN COc1ccccc1C(O)=CC(=O)C1CC1 ZINC000104489134 175316633 /nfs/dbraw/zinc/31/66/33/175316633.db2.gz SBRGEUGUHLETFC-UHFFFAOYSA-N 0 2 218.252 2.247 10 0 BEAELN Cc1nc([C@H](C)NC(=O)C(F)(F)F)cs1 ZINC000170524761 640900505 /nfs/dbraw/zinc/90/05/05/640900505.db2.gz OMYUTYAWESPNOE-BYPYZUCNSA-N 0 2 238.234 2.191 10 0 BEAELN CCC[N@H+](CC(=O)[O-])Cc1nc(C)sc1C ZINC000692472932 954700395 /nfs/dbraw/zinc/70/03/95/954700395.db2.gz FVCAGFLBUYBZRX-UHFFFAOYSA-N 0 2 242.344 2.057 10 0 BEAELN CCC[N@@H+](CC(=O)[O-])Cc1nc(C)sc1C ZINC000692472932 954700402 /nfs/dbraw/zinc/70/04/02/954700402.db2.gz FVCAGFLBUYBZRX-UHFFFAOYSA-N 0 2 242.344 2.057 10 0 BEAELN C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1cscn1 ZINC000697899988 954833765 /nfs/dbraw/zinc/83/37/65/954833765.db2.gz GTSFFQYAKISZSG-ZETCQYMHSA-N 0 2 249.295 2.409 10 0 BEAELN O=C([O-])c1cccc(CCNc2cccc[nH+]2)c1 ZINC000687692583 976153918 /nfs/dbraw/zinc/15/39/18/976153918.db2.gz WLBDCHCAZQRXRS-UHFFFAOYSA-N 0 2 242.278 2.434 10 0 BEAELN Cc1cc(C[N@@H+]2CCC[C@@H](F)C2)oc1C(=O)[O-] ZINC000689420937 976254220 /nfs/dbraw/zinc/25/42/20/976254220.db2.gz DZBHOSCMOZSXNF-SECBINFHSA-N 0 2 241.262 2.220 10 0 BEAELN Cc1cc(C[N@H+]2CCC[C@@H](F)C2)oc1C(=O)[O-] ZINC000689420937 976254228 /nfs/dbraw/zinc/25/42/28/976254228.db2.gz DZBHOSCMOZSXNF-SECBINFHSA-N 0 2 241.262 2.220 10 0 BEAELN Cc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)c(F)c1 ZINC000065347366 178329171 /nfs/dbraw/zinc/32/91/71/178329171.db2.gz ANMIDUDVAUKDDO-UHFFFAOYSA-N 0 2 246.241 2.477 10 0 BEAELN O=C([O-])c1cc(OCC(F)F)c(C2CC2)c[nH+]1 ZINC000146221205 342768267 /nfs/dbraw/zinc/76/82/67/342768267.db2.gz OWBYAEKAHZKJAR-UHFFFAOYSA-N 0 2 243.209 2.301 10 0 BEAELN O=c1c2c([nH]n1C1CCCC1)CSC2 ZINC000134551134 342864492 /nfs/dbraw/zinc/86/44/92/342864492.db2.gz VJNITAJNJNBRBR-UHFFFAOYSA-N 0 2 210.302 2.451 10 0 BEAELN Nc1c[nH+]c(C2CCCCC2)c(C(=O)[O-])c1 ZINC000584883257 343085996 /nfs/dbraw/zinc/08/59/96/343085996.db2.gz JWRFIOXXAHUEFQ-UHFFFAOYSA-N 0 2 220.272 2.410 10 0 BEAELN CN(C(=O)c1ccc(S)cc1)C1CC1 ZINC000234250372 343747065 /nfs/dbraw/zinc/74/70/65/343747065.db2.gz VKIXULJXZRAVHC-UHFFFAOYSA-N 0 2 207.298 2.210 10 0 BEAELN Cc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)cc1C ZINC000235881999 343795443 /nfs/dbraw/zinc/79/54/43/343795443.db2.gz SIHBOCBZYAYLQS-UHFFFAOYSA-N 0 2 230.267 2.246 10 0 BEAELN CCOC(=O)Cc1cc(O)c(Cl)cc1C#N ZINC000396144583 344617747 /nfs/dbraw/zinc/61/77/47/344617747.db2.gz DRSXTRRERASKMR-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN CCOC(=O)Cc1c(S)cc(C)cc1C#N ZINC000396146943 344620575 /nfs/dbraw/zinc/62/05/75/344620575.db2.gz DGHNHJBXZTYBIG-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCc1cc(S)c(CC(=O)OC)cc1C#N ZINC000396164375 344635389 /nfs/dbraw/zinc/63/53/89/344635389.db2.gz RRWYMOKCDCJYCY-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1ccc(C(F)F)nc1 ZINC000675053432 537864381 /nfs/dbraw/zinc/86/43/81/537864381.db2.gz HHDVHENUYPFCST-UHFFFAOYSA-N 0 2 239.225 2.434 10 0 BEAELN CC1=NN(C)C(=O)C1c1ccc(C(F)F)nc1 ZINC000675053432 537864385 /nfs/dbraw/zinc/86/43/85/537864385.db2.gz HHDVHENUYPFCST-UHFFFAOYSA-N 0 2 239.225 2.434 10 0 BEAELN CCC(=O)C1=C(O)c2ccc(F)cc2C1 ZINC000124025448 537984438 /nfs/dbraw/zinc/98/44/38/537984438.db2.gz AYOAQGYXLMOAEX-JTQLQIEISA-N 0 2 206.216 2.160 10 0 BEAELN Cc1ccccc1CCn1c[nH+]c(C(=O)[O-])c1 ZINC000076677206 179266694 /nfs/dbraw/zinc/26/66/94/179266694.db2.gz MGTUIIWGDFWFLY-UHFFFAOYSA-N 0 2 230.267 2.132 10 0 BEAELN Cc1ccccc1Cc1[nH]cc(C(=O)[O-])[nH+]1 ZINC000051170679 179292652 /nfs/dbraw/zinc/29/26/52/179292652.db2.gz BCLDQNORGMEKPI-UHFFFAOYSA-N 0 2 216.240 2.007 10 0 BEAELN COC(=O)c1ccc(Cl)c(O)c1Cl ZINC000196464704 347899509 /nfs/dbraw/zinc/89/95/09/347899509.db2.gz VYNDIGYHEFCBEG-UHFFFAOYSA-N 0 2 221.039 2.486 10 0 BEAELN O=C([O-])c1cc(OC2CCCC2)cc[nH+]1 ZINC000036896259 347968788 /nfs/dbraw/zinc/96/87/88/347968788.db2.gz FZQWTQZNDFFAAG-UHFFFAOYSA-N 0 2 207.229 2.101 10 0 BEAELN Cc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CCS2)cs1 ZINC000306678363 350832618 /nfs/dbraw/zinc/83/26/18/350832618.db2.gz HQWXQDURFFYZLU-DTWKUNHWSA-N 0 2 243.353 2.235 10 0 BEAELN O=C([O-])N1C[C@H](n2cc[nH+]c2)Cc2ccccc21 ZINC000616668343 351230443 /nfs/dbraw/zinc/23/04/43/351230443.db2.gz AIVTXXYFFLGABZ-LLVKDONJSA-N 0 2 243.266 2.165 10 0 BEAELN O=C([O-])N1CC[C@@H](c2c[nH+]c[nH]2)c2ccccc21 ZINC000616674024 351238092 /nfs/dbraw/zinc/23/80/92/351238092.db2.gz BPIDJUUTPUHCTD-SECBINFHSA-N 0 2 243.266 2.430 10 0 BEAELN O=C([O-])N1CC[C@@H](c2c[nH]c[nH+]2)c2ccccc21 ZINC000616674024 351238096 /nfs/dbraw/zinc/23/80/96/351238096.db2.gz BPIDJUUTPUHCTD-SECBINFHSA-N 0 2 243.266 2.430 10 0 BEAELN O=C([O-])N1C[C@@H](c2c[nH+]c[nH]2)Cc2ccccc21 ZINC000616672987 351239648 /nfs/dbraw/zinc/23/96/48/351239648.db2.gz ZJSWPNKZPXNDPK-JTQLQIEISA-N 0 2 243.266 2.234 10 0 BEAELN O=C([O-])N1C[C@@H](c2c[nH]c[nH+]2)Cc2ccccc21 ZINC000616672987 351239651 /nfs/dbraw/zinc/23/96/51/351239651.db2.gz ZJSWPNKZPXNDPK-JTQLQIEISA-N 0 2 243.266 2.234 10 0 BEAELN CC(=O)c1ccc(Br)c(O)c1F ZINC000306987263 351404061 /nfs/dbraw/zinc/40/40/61/351404061.db2.gz YLGYKESFYOXNSI-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN C/C=C/CNC(=O)c1ccc(S)cc1 ZINC000307171460 351560173 /nfs/dbraw/zinc/56/01/73/351560173.db2.gz BGGJUMRRKKZVRX-NSCUHMNNSA-N 0 2 207.298 2.281 10 0 BEAELN CCOC(=O)C1=C(O)c2ccccc2[C@@H]1C ZINC000307349135 352119426 /nfs/dbraw/zinc/11/94/26/352119426.db2.gz RXXHGJXKTYHLGW-KWQFWETISA-N 0 2 218.252 2.166 10 0 BEAELN C[C@H]1CCCC[C@@H]1n1c[nH+]c(C(=O)[O-])c1 ZINC000300953409 363202219 /nfs/dbraw/zinc/20/22/19/363202219.db2.gz QATIIQQDAXQYRB-WPRPVWTQSA-N 0 2 208.261 2.333 10 0 BEAELN CC(C)(C)n1[nH]c(-c2ccccc2)cc1=O ZINC000095081834 188015566 /nfs/dbraw/zinc/01/55/66/188015566.db2.gz LYSFXGSOLKDXPT-UHFFFAOYSA-N 0 2 216.284 2.422 10 0 BEAELN NC(=O)C=C(O)c1cccc(-c2ccccc2)c1 ZINC000014960904 181218460 /nfs/dbraw/zinc/21/84/60/181218460.db2.gz KAMGQLFIBXWAHV-UHFFFAOYSA-N 0 2 239.274 2.412 10 0 BEAELN O=Cc1cc(O)c(Br)c(F)c1 ZINC000216015611 363477902 /nfs/dbraw/zinc/47/79/02/363477902.db2.gz HKOZBEJMCUUGJR-UHFFFAOYSA-N 0 2 219.009 2.106 10 0 BEAELN Cc1cc(N2[C@H](C)CCC[C@@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675073395 538505626 /nfs/dbraw/zinc/50/56/26/538505626.db2.gz OQNLWKLAELKPRR-AOOOYVTPSA-N 0 2 249.314 2.251 10 0 BEAELN CCOc1cc(C(=O)[O-])[nH+]c2cc(OC)ccc21 ZINC000584630070 358299807 /nfs/dbraw/zinc/29/98/07/358299807.db2.gz GRAQIHIKTDALMS-UHFFFAOYSA-N 0 2 247.250 2.340 10 0 BEAELN N=c1[nH]nc2c3cc(Cl)ccc3nc-2s1 ZINC000584639907 358325374 /nfs/dbraw/zinc/32/53/74/358325374.db2.gz FQIGKCMKPZIJEL-UHFFFAOYSA-N 0 2 236.687 2.257 10 0 BEAELN O=C([O-])[C@H]1CS[C@H](c2sccc2Cl)[NH2+]1 ZINC000306617143 361173497 /nfs/dbraw/zinc/17/34/97/361173497.db2.gz QAZFPKWPDVPSKV-IYSWYEEDSA-N 0 2 249.744 2.190 10 0 BEAELN Cc1c(Br)c(O)ccc1C=O ZINC000215752714 371626023 /nfs/dbraw/zinc/62/60/23/371626023.db2.gz XPCXQJZTIFIJKZ-UHFFFAOYSA-N 0 2 215.046 2.276 10 0 BEAELN C[C@@]1(C2N=NC(=S)O2)CCCS1 ZINC000162603100 371727722 /nfs/dbraw/zinc/72/77/22/371727722.db2.gz QVHLVVJMSXPMCG-ZETCQYMHSA-N 0 2 202.304 2.101 10 0 BEAELN C[C@@]1(c2n[nH]c(=S)o2)CCCS1 ZINC000162603100 371727728 /nfs/dbraw/zinc/72/77/28/371727728.db2.gz QVHLVVJMSXPMCG-ZETCQYMHSA-N 0 2 202.304 2.101 10 0 BEAELN O=c1cc(-c2ccc(Cl)s2)[nH][nH]1 ZINC000000140656 183254461 /nfs/dbraw/zinc/25/44/61/183254461.db2.gz OTNXAPFHRGEQOX-UHFFFAOYSA-N 0 2 200.650 2.497 10 0 BEAELN CC(=O)C=C([O-])c1ccccc1-c1[nH]cc[nH+]1 ZINC000100721808 384652154 /nfs/dbraw/zinc/65/21/54/384652154.db2.gz XDVKXSDIOJCDLT-UHFFFAOYSA-N 0 2 228.251 2.239 10 0 BEAELN CSc1cc(C(C)=O)cc(F)c1O ZINC000575702449 384763500 /nfs/dbraw/zinc/76/35/00/384763500.db2.gz FADZKPSFCNGMBD-UHFFFAOYSA-N 0 2 200.234 2.456 10 0 BEAELN C[C@@H]1C[C@@H]1NC(=O)c1cc(F)cc(Cl)c1O ZINC000131780659 385360727 /nfs/dbraw/zinc/36/07/27/385360727.db2.gz OGDGVALWHZZZKZ-ANLVUFKYSA-N 0 2 243.665 2.323 10 0 BEAELN CO[C@H](C)c1nsc(N[C@H](C)C(C)C)n1 ZINC000336688624 385705543 /nfs/dbraw/zinc/70/55/43/385705543.db2.gz LVQXOYHHEHRALQ-HTQZYQBOSA-N 0 2 229.349 2.124 10 0 BEAELN Cc1sccc1[C@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000307469502 386677721 /nfs/dbraw/zinc/67/77/21/386677721.db2.gz UCSPIEYEBNJAAD-BDAKNGLRSA-N 0 2 243.353 2.235 10 0 BEAELN CC(C)(c1n[nH]c(=S)o1)C(F)(F)F ZINC000575575055 386979738 /nfs/dbraw/zinc/97/97/38/386979738.db2.gz YFKWGFMZIPEYRD-UHFFFAOYSA-N 0 2 212.196 2.198 10 0 BEAELN CCCCc1[nH][nH]c(=O)c1Br ZINC000575601303 387362645 /nfs/dbraw/zinc/36/26/45/387362645.db2.gz XXCGIVUGKBSFHG-UHFFFAOYSA-N 0 2 219.082 2.220 10 0 BEAELN COc1cc(O)c(Br)cc1C(C)=O ZINC000575690572 387381736 /nfs/dbraw/zinc/38/17/36/387381736.db2.gz XQDVWSIDWPCJBC-UHFFFAOYSA-N 0 2 245.072 2.366 10 0 BEAELN O=Cc1c(F)cc(O)cc1C(F)(F)F ZINC000575704181 387400603 /nfs/dbraw/zinc/40/06/03/387400603.db2.gz LSVLMNLPZGKWPR-UHFFFAOYSA-N 0 2 208.110 2.363 10 0 BEAELN COC(=O)c1cc(C(F)(F)F)c(O)cc1F ZINC000575713868 387414949 /nfs/dbraw/zinc/41/49/49/387414949.db2.gz IPRRMOCMISLQPV-UHFFFAOYSA-N 0 2 238.136 2.337 10 0 BEAELN Cc1cc(C)cc([NH2+]C[C@@H](C)C(=O)[O-])c1 ZINC000035758106 177909299 /nfs/dbraw/zinc/90/92/99/177909299.db2.gz BYXHIRHINQINCO-SNVBAGLBSA-N 0 2 207.273 2.436 10 0 BEAELN CCNc1[nH+]c(C(=O)[O-])cc2ccccc21 ZINC000036951554 170175904 /nfs/dbraw/zinc/17/59/04/170175904.db2.gz YYFZUVMBZKMANE-UHFFFAOYSA-N 0 2 216.240 2.365 10 0 BEAELN CCOC(=O)C(C)=C(O)c1ccc(C)cc1 ZINC000015780066 170263736 /nfs/dbraw/zinc/26/37/36/170263736.db2.gz QNTVZAAOPBUGGZ-SNVBAGLBSA-N 0 2 220.268 2.377 10 0 BEAELN CC[C@H](C)N(C)c1ccc(C(=O)[O-])c[nH+]1 ZINC000037110729 171309844 /nfs/dbraw/zinc/30/98/44/171309844.db2.gz VEILDUGDFHZOLG-QMMMGPOBSA-N 0 2 208.261 2.015 10 0 BEAELN COCCCn1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000037333513 174266148 /nfs/dbraw/zinc/26/61/48/174266148.db2.gz RQMFWDIFRYJSKF-UHFFFAOYSA-N 0 2 248.282 2.079 10 0 BEAELN C[C@H](Cc1ccco1)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000042593784 176725326 /nfs/dbraw/zinc/72/53/26/176725326.db2.gz FVXRXIPUKIZALP-SECBINFHSA-N 0 2 246.266 2.416 10 0 BEAELN O=C([O-])c1ccc[nH+]c1NCCc1ccsc1 ZINC000042240346 487691509 /nfs/dbraw/zinc/69/15/09/487691509.db2.gz DHWNRIFRIHVFSO-UHFFFAOYSA-N 0 2 248.307 2.496 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cc(F)ccc1F ZINC000675054208 566416504 /nfs/dbraw/zinc/41/65/04/566416504.db2.gz OJQIYWNTWWVDLS-UHFFFAOYSA-N 0 2 224.210 2.379 10 0 BEAELN Cc1cc(C(O)=CC(=O)C2CC2)c(C)o1 ZINC000101787126 582458214 /nfs/dbraw/zinc/45/82/14/582458214.db2.gz SPHUNSDRXNXLGB-UHFFFAOYSA-N 0 2 206.241 2.448 10 0 BEAELN CCOCCC(=O)C=C(O)c1cccs1 ZINC000101788442 582458291 /nfs/dbraw/zinc/45/82/91/582458291.db2.gz WKZZOTYCKIENBG-UHFFFAOYSA-N 0 2 226.297 2.317 10 0 BEAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1ccns1 ZINC000716015929 955125211 /nfs/dbraw/zinc/12/52/11/955125211.db2.gz NUIPISSNDMWRQV-SSDOTTSWSA-N 0 2 249.295 2.409 10 0 BEAELN O=C([O-])c1ccc(F)c(C[N@@H+]2CC[C@H](F)C2)c1 ZINC000689820464 976263839 /nfs/dbraw/zinc/26/38/39/976263839.db2.gz WUFVRRSCKLLJRL-JTQLQIEISA-N 0 2 241.237 2.068 10 0 BEAELN O=C([O-])c1ccc(F)c(C[N@H+]2CC[C@H](F)C2)c1 ZINC000689820464 976263844 /nfs/dbraw/zinc/26/38/44/976263844.db2.gz WUFVRRSCKLLJRL-JTQLQIEISA-N 0 2 241.237 2.068 10 0 BEAELN O=C([O-])c1ccc(F)c(C[N@@H+]2CC[C@@H](F)C2)c1 ZINC000689820466 976263866 /nfs/dbraw/zinc/26/38/66/976263866.db2.gz WUFVRRSCKLLJRL-SNVBAGLBSA-N 0 2 241.237 2.068 10 0 BEAELN O=C([O-])c1ccc(F)c(C[N@H+]2CC[C@@H](F)C2)c1 ZINC000689820466 976263875 /nfs/dbraw/zinc/26/38/75/976263875.db2.gz WUFVRRSCKLLJRL-SNVBAGLBSA-N 0 2 241.237 2.068 10 0 BEAELN O=C([O-])c1ccc(N2C[C@@H]3CCCC[C@@H]32)[nH+]c1 ZINC000706798157 977362893 /nfs/dbraw/zinc/36/28/93/977362893.db2.gz ZOKKEZZPGTUONV-QWRGUYRKSA-N 0 2 232.283 2.159 10 0 BEAELN Cc1cc2[nH]c([C@@H]3C[C@H]3C(=O)[O-])[nH+]c2cc1C ZINC000051847831 178303301 /nfs/dbraw/zinc/30/33/01/178303301.db2.gz VCTCMEZTZVRRAG-RKDXNWHRSA-N 0 2 230.267 2.368 10 0 BEAELN COc1c2occc2c(O)c2ccc(=O)oc12 ZINC000006403362 342777204 /nfs/dbraw/zinc/77/72/04/342777204.db2.gz XPFCGZWOHNGDSP-UHFFFAOYSA-N 0 2 232.191 2.253 10 0 biogenic,in-vitro BEAELN O=c1c2c([nH]n1Cc1ccccc1)CSC2 ZINC000134548826 342863919 /nfs/dbraw/zinc/86/39/19/342863919.db2.gz WADNOUOIBYYYOE-UHFFFAOYSA-N 0 2 232.308 2.384 10 0 BEAELN Cc1c(O)c(Br)c(C)c(C=O)c1O ZINC000095117318 398344902 /nfs/dbraw/zinc/34/49/02/398344902.db2.gz NRGNECDUFOFHKW-UHFFFAOYSA-N 0 2 245.072 2.290 10 0 BEAELN CC(C)(C)c1[nH]c2c([nH+]1)CCC[C@@H]2C(=O)[O-] ZINC000074039671 187260577 /nfs/dbraw/zinc/26/05/77/187260577.db2.gz AXETYIWMKNHKQJ-ZETCQYMHSA-N 0 2 222.288 2.212 10 0 BEAELN C[C@H](Cn1c[nH+]c(C(=O)[O-])c1)c1ccccc1 ZINC000304138710 343796867 /nfs/dbraw/zinc/79/68/67/343796867.db2.gz GASPSENENHZKGN-SNVBAGLBSA-N 0 2 230.267 2.385 10 0 BEAELN O=C([O-])c1ccc2c(c1)[nH+]c1n2CC[C@@H](F)C1 ZINC000409424295 343817131 /nfs/dbraw/zinc/81/71/31/343817131.db2.gz XYIRDEVSSMFVOY-MRVPVSSYSA-N 0 2 234.230 2.019 10 0 BEAELN CCOC(=O)c1cc(C#N)c(O)cc1Cl ZINC000396140145 344615032 /nfs/dbraw/zinc/61/50/32/344615032.db2.gz ABGNKOYKOXEWGV-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)Cc1cc(Cl)c(O)c(C#N)c1 ZINC000396144547 344617921 /nfs/dbraw/zinc/61/79/21/344617921.db2.gz DIVCZRUOQFERNM-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN CCOC(=O)Cc1cc(S)cc(C#N)c1C ZINC000396160354 344633351 /nfs/dbraw/zinc/63/33/51/344633351.db2.gz YCHITWFZCRLRRX-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)Cc1c(C)cc(S)cc1C#N ZINC000396162030 344634145 /nfs/dbraw/zinc/63/41/45/344634145.db2.gz ZQPHKSVVGUZJBM-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN O=C([O-])c1c(-c2cccs2)[nH+]c2n1CCC2 ZINC000075987178 344790110 /nfs/dbraw/zinc/79/01/10/344790110.db2.gz PZOJONPKGOGLOA-UHFFFAOYSA-N 0 2 234.280 2.256 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1ccncc1Cl ZINC000675054449 537895316 /nfs/dbraw/zinc/89/53/16/537895316.db2.gz QQEHBUHQTKSOGC-UHFFFAOYSA-N 0 2 223.663 2.150 10 0 BEAELN C[C@H](c1nccs1)[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000251293007 345492755 /nfs/dbraw/zinc/49/27/55/345492755.db2.gz WJWXTQLUJPBBNW-BDAKNGLRSA-N 0 2 240.328 2.143 10 0 BEAELN C[C@H](c1nccs1)[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000251293007 345492756 /nfs/dbraw/zinc/49/27/56/345492756.db2.gz WJWXTQLUJPBBNW-BDAKNGLRSA-N 0 2 240.328 2.143 10 0 BEAELN CCOC(=O)CC(C(C)=O)=C(O)c1ccccc1 ZINC000142384632 345863077 /nfs/dbraw/zinc/86/30/77/345863077.db2.gz FPGOVDUWMGHEIN-LBPRGKRZSA-N 0 2 248.278 2.028 10 0 BEAELN O=C1CNC(Cc2cccc(Cl)c2)=N1 ZINC000236575076 346251328 /nfs/dbraw/zinc/25/13/28/346251328.db2.gz NVGRGJDNGCYEPY-UHFFFAOYSA-N 0 2 208.648 2.360 10 0 BEAELN C[NH2+]O[C@]1(CC(=O)[O-])C[C@H](C)CC(C)(C)C1 ZINC000675052588 537964037 /nfs/dbraw/zinc/96/40/37/537964037.db2.gz BRNZZBXSMVNRMZ-SKDRFNHKSA-N 0 2 229.320 2.197 10 0 BEAELN Cc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CCS2)c1 ZINC000037736994 179205272 /nfs/dbraw/zinc/20/52/72/179205272.db2.gz DRBHCQFDJYFRIK-MNOVXSKESA-N 0 2 237.324 2.173 10 0 BEAELN Cc1[nH]c(-c2ccccc2C)[nH+]c1C(=O)[O-] ZINC000041228793 179237094 /nfs/dbraw/zinc/23/70/94/179237094.db2.gz BIGBZQKMMCACMM-UHFFFAOYSA-N 0 2 216.240 2.392 10 0 BEAELN Cc1ccccc1[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000049813890 179294543 /nfs/dbraw/zinc/29/45/43/179294543.db2.gz IPJNHETXXAZALY-SNVBAGLBSA-N 0 2 207.273 2.152 10 0 BEAELN Cc1ccccc1[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000049813890 179294544 /nfs/dbraw/zinc/29/45/44/179294544.db2.gz IPJNHETXXAZALY-SNVBAGLBSA-N 0 2 207.273 2.152 10 0 BEAELN Cc1ccccc1[C@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000037737130 179351195 /nfs/dbraw/zinc/35/11/95/179351195.db2.gz RLCDKHUEMGFAKR-MNOVXSKESA-N 0 2 237.324 2.173 10 0 BEAELN CC1CCC(n2c[nH+]c(C(=O)[O-])c2)CC1 ZINC000300848809 538035680 /nfs/dbraw/zinc/03/56/80/538035680.db2.gz FAWXCSMYFLUPNO-UHFFFAOYSA-N 0 2 208.261 2.333 10 0 BEAELN Cc1[nH+]c2cc(F)c(F)cc2n1CCC(=O)[O-] ZINC000055306282 180079268 /nfs/dbraw/zinc/07/92/68/180079268.db2.gz ILUVIPOICDMADJ-UHFFFAOYSA-N 0 2 240.209 2.098 10 0 BEAELN Cc1[nH+]c2ccc(C(=O)[O-])cc2n1C1CC1 ZINC000082535257 180089785 /nfs/dbraw/zinc/08/97/85/180089785.db2.gz OZOUUZXOFJHJRT-UHFFFAOYSA-N 0 2 216.240 2.378 10 0 BEAELN Cc1[nH+]c2cccc(C(=O)[O-])c2n1C1CC1 ZINC000083254335 180099956 /nfs/dbraw/zinc/09/99/56/180099956.db2.gz WNONHBLRLYTBKV-UHFFFAOYSA-N 0 2 216.240 2.378 10 0 BEAELN CC(C)CN1N=C(c2cccnc2)CC1=O ZINC000409437313 350480239 /nfs/dbraw/zinc/48/02/39/350480239.db2.gz FXRGBVFGANMUJM-UHFFFAOYSA-N 0 2 217.272 2.307 10 0 BEAELN CC(C)Cn1[nH]c(-c2cccnc2)cc1=O ZINC000409437313 350480242 /nfs/dbraw/zinc/48/02/42/350480242.db2.gz FXRGBVFGANMUJM-UHFFFAOYSA-N 0 2 217.272 2.307 10 0 BEAELN O=C1C=C(CSc2cccs2)CO1 ZINC000306809554 351063257 /nfs/dbraw/zinc/06/32/57/351063257.db2.gz AESAZSAZBNDXLI-UHFFFAOYSA-N 0 2 212.295 2.323 10 0 BEAELN Nc1ccc([C@@H]2CCCCCN2C(=O)[O-])c[nH+]1 ZINC000616623001 351088349 /nfs/dbraw/zinc/08/83/49/351088349.db2.gz IRZWTIPTMGOUKX-JTQLQIEISA-N 0 2 235.287 2.089 10 0 BEAELN O=C([O-])N1CCc2ccccc2[C@@H]1c1[nH]cc[nH+]1 ZINC000616677781 351245242 /nfs/dbraw/zinc/24/52/42/351245242.db2.gz VGLCBOVLRMYNGH-LLVKDONJSA-N 0 2 243.266 2.035 10 0 BEAELN CC(C)(C)c1cn2ccc(C(=O)[O-])cc2[nH+]1 ZINC000075408783 188289482 /nfs/dbraw/zinc/28/94/82/188289482.db2.gz KSLUBVCSCAQAAF-UHFFFAOYSA-N 0 2 218.256 2.330 10 0 BEAELN COC(=O)C1=C(O)c2ccccc2[C@H](C)C1 ZINC000134153859 353833450 /nfs/dbraw/zinc/83/34/50/353833450.db2.gz HGCWKARZYRPXIW-LDYMZIIASA-N 0 2 218.252 2.166 10 0 BEAELN FC1(F)CC[C@H](C2N=NC(=S)O2)C1 ZINC000300987722 363260789 /nfs/dbraw/zinc/26/07/89/363260789.db2.gz LHKGJRGDXTZIFS-BYPYZUCNSA-N 0 2 206.217 2.261 10 0 BEAELN FC1(F)CC[C@H](c2n[nH]c(=S)o2)C1 ZINC000300987722 363260793 /nfs/dbraw/zinc/26/07/93/363260793.db2.gz LHKGJRGDXTZIFS-BYPYZUCNSA-N 0 2 206.217 2.261 10 0 BEAELN Cc1[nH]c[nH+]c1-c1noc(C(C)C)c1C(=O)[O-] ZINC000675057958 538480560 /nfs/dbraw/zinc/48/05/60/538480560.db2.gz SVQLEXPDXQSISF-UHFFFAOYSA-N 0 2 235.243 2.195 10 0 BEAELN Cc1cc(N(C)C2CCCCC2)nc(C(=O)[O-])[nH+]1 ZINC000675073322 538504906 /nfs/dbraw/zinc/50/49/06/538504906.db2.gz MRWSKNAFAYAEBI-UHFFFAOYSA-N 0 2 249.314 2.252 10 0 BEAELN CCN(CC)c1cc2c(CC(=O)[O-])c[nH]c2c[nH+]1 ZINC000675075527 538509513 /nfs/dbraw/zinc/50/95/13/538509513.db2.gz RHECNACKORSCHS-UHFFFAOYSA-N 0 2 247.298 2.036 10 0 BEAELN Cc1cc(O[C@@H](C)c2ncco2)c[nH+]c1C(=O)[O-] ZINC000584629672 358299157 /nfs/dbraw/zinc/29/91/57/358299157.db2.gz NXQDFFMQZXQKEZ-QMMMGPOBSA-N 0 2 248.238 2.216 10 0 BEAELN Cc1ccc2ccc(C(=O)[S-])c(O)c2[nH+]1 ZINC000584640941 358327350 /nfs/dbraw/zinc/32/73/50/358327350.db2.gz UPSAALSWTNOFMC-UHFFFAOYSA-N 0 2 219.265 2.319 10 0 BEAELN NC(=S)c1c(O)c(Cl)ccc1Cl ZINC000083351667 181320171 /nfs/dbraw/zinc/32/01/71/181320171.db2.gz MUHHGUNIHAOBCI-UHFFFAOYSA-N 0 2 222.096 2.333 10 0 BEAELN C[C@H]1CCC[C@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000300889009 541309725 /nfs/dbraw/zinc/30/97/25/541309725.db2.gz JRBRHDRRFOPFHY-IUCAKERBSA-N 0 2 208.261 2.333 10 0 BEAELN O=C1CCCCC1=C(O)c1ccncc1 ZINC000105748041 369065006 /nfs/dbraw/zinc/06/50/06/369065006.db2.gz NSTCBWTUKABFFO-SNVBAGLBSA-N 0 2 203.241 2.024 10 0 BEAELN COC(=O)C1=C(O)c2ccccc2[C@@H](C)C1 ZINC000134154041 372170114 /nfs/dbraw/zinc/17/01/14/372170114.db2.gz HGCWKARZYRPXIW-GZMMTYOYSA-N 0 2 218.252 2.166 10 0 BEAELN CCCOc1ccc([NH2+]CCC(=O)[O-])cc1 ZINC000051785885 169320345 /nfs/dbraw/zinc/32/03/45/169320345.db2.gz ASQJDSGXJNADNE-UHFFFAOYSA-N 0 2 223.272 2.362 10 0 BEAELN CCc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC ZINC000057353645 383970510 /nfs/dbraw/zinc/97/05/10/383970510.db2.gz HELUQJWFGGIZBE-UHFFFAOYSA-N 0 2 245.278 2.282 10 0 BEAELN O=C([O-])/C=C/c1c[nH+]c2ccc(Cl)cn12 ZINC000031973229 385113546 /nfs/dbraw/zinc/11/35/46/385113546.db2.gz PGPUSPNKZYCVIP-DUXPYHPUSA-N 0 2 222.631 2.086 10 0 BEAELN CCc1nsc(NCc2cc(C)cc(N)c2)n1 ZINC000398885513 387011092 /nfs/dbraw/zinc/01/10/92/387011092.db2.gz WTTYRIXSICBXRY-UHFFFAOYSA-N 0 2 248.355 2.025 10 0 BEAELN CC(C)n1[nH]cc(NC(=O)OC(C)(C)C)c1=O ZINC000536949731 387160370 /nfs/dbraw/zinc/16/03/70/387160370.db2.gz RBYIMHLOHDLPBX-UHFFFAOYSA-N 0 2 241.291 2.104 10 0 BEAELN C[C@@H]1CC[C@@H]1c1[nH][nH]c(=O)c1Br ZINC000575601209 387362387 /nfs/dbraw/zinc/36/23/87/387362387.db2.gz OQHFOYJAAPKUSK-UHNVWZDZSA-N 0 2 231.093 2.391 10 0 BEAELN C=Cc1cc(=O)oc2cc(O)c(F)cc12 ZINC000584639683 398084001 /nfs/dbraw/zinc/08/40/01/398084001.db2.gz QAMWOGSERZITSW-UHFFFAOYSA-N 0 2 206.172 2.281 10 0 BEAELN CCCC[C@@H](Nc1cc(CC)[nH+]cn1)C(=O)[O-] ZINC000040764877 410889002 /nfs/dbraw/zinc/88/90/02/410889002.db2.gz BNGIURBMXLIGRF-SNVBAGLBSA-N 0 2 237.303 2.094 10 0 BEAELN CCOC(=O)COc1ccc(S)cc1C ZINC000102996957 170229203 /nfs/dbraw/zinc/22/92/03/170229203.db2.gz AHJQBNVBFJGSMO-UHFFFAOYSA-N 0 2 226.297 2.226 10 0 BEAELN CCOC(=O)C1=C(O)c2cc3ccccc3n2C1 ZINC000039249901 170283148 /nfs/dbraw/zinc/28/31/48/170283148.db2.gz NPJLELHWBJVTMQ-JTQLQIEISA-N 0 2 243.262 2.017 10 0 BEAELN CO[C@@H](C)C(=O)C=C(O)c1ccc(C)s1 ZINC000725257163 538061877 /nfs/dbraw/zinc/06/18/77/538061877.db2.gz JNRBQMUSHIGYLH-QMMMGPOBSA-N 0 2 226.297 2.233 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1ccc(F)cc1F ZINC000675053158 583917536 /nfs/dbraw/zinc/91/75/36/583917536.db2.gz DVZLNIXYQBMQJZ-UHFFFAOYSA-N 0 2 224.210 2.379 10 0 BEAELN Cc1cccc(C(O)=CC(=O)C(F)F)c1 ZINC000202991676 583961385 /nfs/dbraw/zinc/96/13/85/583961385.db2.gz XPOKMHZLMMXEMB-UHFFFAOYSA-N 0 2 212.195 2.402 10 0 BEAELN CC(C)c1[nH+]c(C(=O)[O-])c2n1CCCC2 ZINC000083987023 643547429 /nfs/dbraw/zinc/54/74/29/643547429.db2.gz GZMGYMIDULBJOF-UHFFFAOYSA-N 0 2 208.261 2.041 10 0 BEAELN CC(C)(C)ONC(=O)CSC(C)(C)C ZINC000126284425 1167709608 /nfs/dbraw/zinc/70/96/08/1167709608.db2.gz CYOGZAHZAFKZQI-UHFFFAOYSA-N 0 2 219.350 2.364 10 0 BEAELN Nc1ccc([C@H]2CCCCCN2C(=O)[O-])c[nH+]1 ZINC000616622034 398206977 /nfs/dbraw/zinc/20/69/77/398206977.db2.gz IRZWTIPTMGOUKX-SNVBAGLBSA-N 0 2 235.287 2.089 10 0 BEAELN Cc1cc(O[C@@H](C)C(=O)[O-])c2ccccc2[nH+]1 ZINC000045928165 178213556 /nfs/dbraw/zinc/21/35/56/178213556.db2.gz MHJOBMYFGWBQNO-VIFPVBQESA-N 0 2 231.251 2.395 10 0 BEAELN COC(=O)[C@H](C(=O)c1ccccc1)C(C)C ZINC000043502446 343475842 /nfs/dbraw/zinc/47/58/42/343475842.db2.gz OFSPVPOCRMGQFE-NSHDSACASA-N 0 2 220.268 2.315 10 0 BEAELN COC(=O)C(=C(O)c1ccccc1)C(C)C ZINC000043502446 343475844 /nfs/dbraw/zinc/47/58/44/343475844.db2.gz OFSPVPOCRMGQFE-NSHDSACASA-N 0 2 220.268 2.315 10 0 BEAELN COCCC(=O)C=C(O)c1sccc1C ZINC000112043012 537800490 /nfs/dbraw/zinc/80/04/90/537800490.db2.gz QNUCHILUJNDGQE-UHFFFAOYSA-N 0 2 226.297 2.235 10 0 BEAELN CCOC(=O)c1c(C#N)ccc(O)c1Cl ZINC000396145845 344619115 /nfs/dbraw/zinc/61/91/15/344619115.db2.gz USTPTGFZKOLXKQ-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)Cc1cc(S)c(C)c(C#N)c1 ZINC000396148098 344621443 /nfs/dbraw/zinc/62/14/43/344621443.db2.gz GCZPVUFGTHTZMB-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)Cc1cc(C#N)cc(C)c1S ZINC000396152775 344625208 /nfs/dbraw/zinc/62/52/08/344625208.db2.gz NABZAXRYRFXHFP-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCc1c(S)cc(CC(=O)OC)cc1C#N ZINC000396168694 344630619 /nfs/dbraw/zinc/63/06/19/344630619.db2.gz XYTQTAYPZIIHJL-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCOC(=O)Cc1c(C#N)ccc(C)c1S ZINC000396171307 344630941 /nfs/dbraw/zinc/63/09/41/344630941.db2.gz WNUIWINJPZIBER-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN COc1ccc(F)cc1C1C(C)=NN(C)C1=O ZINC000675054440 537895091 /nfs/dbraw/zinc/89/50/91/537895091.db2.gz QOKPPQPWMXDHOQ-UHFFFAOYSA-N 0 2 236.246 2.249 10 0 BEAELN CC1=NN(C)C(=O)C1c1cc(F)cc(F)c1 ZINC000675054228 537893281 /nfs/dbraw/zinc/89/32/81/537893281.db2.gz ORHQDBMKJMTBHD-UHFFFAOYSA-N 0 2 224.210 2.379 10 0 BEAELN COc1ccc(F)cc1-c1c(C)[nH]n(C)c1=O ZINC000675054440 537895098 /nfs/dbraw/zinc/89/50/98/537895098.db2.gz QOKPPQPWMXDHOQ-UHFFFAOYSA-N 0 2 236.246 2.249 10 0 BEAELN Cc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1C ZINC000043304880 179204867 /nfs/dbraw/zinc/20/48/67/179204867.db2.gz BJGQKXLKCVXMMU-QWRGUYRKSA-N 0 2 237.324 2.092 10 0 BEAELN Oc1cc(C(F)F)cc2nc(C(F)F)nn21 ZINC000725243089 537992139 /nfs/dbraw/zinc/99/21/39/537992139.db2.gz JNMCMLWIIDZNJS-UHFFFAOYSA-N 0 2 235.140 2.310 10 0 BEAELN Cc1[nH+]c2c(c(C(=O)[O-])c1Cl)CCC2 ZINC000082373031 180068535 /nfs/dbraw/zinc/06/85/35/180068535.db2.gz GZEBVLXWGWNDSM-UHFFFAOYSA-N 0 2 211.648 2.230 10 0 BEAELN Nc1cc([C@H]2CCCCCN2C(=O)[O-])cc[nH+]1 ZINC000616623233 351088515 /nfs/dbraw/zinc/08/85/15/351088515.db2.gz WTYTWMCEHGVWHS-SNVBAGLBSA-N 0 2 235.287 2.089 10 0 BEAELN O=C([O-])N1CC[C@@H](n2cc[nH+]c2)c2ccccc21 ZINC000616676585 351241140 /nfs/dbraw/zinc/24/11/40/351241140.db2.gz VRULPLHDZLWEIK-LLVKDONJSA-N 0 2 243.266 2.361 10 0 BEAELN O=C([O-])N1CCCC[C@@H](Nc2cccc[nH+]2)C1 ZINC000616654149 351195804 /nfs/dbraw/zinc/19/58/04/351195804.db2.gz NRKSWBRDHGTNJQ-SNVBAGLBSA-N 0 2 235.287 2.026 10 0 BEAELN Cc1c(Cl)ccc2c(N)cc(C(=O)[O-])[nH+]c12 ZINC000040176319 352284948 /nfs/dbraw/zinc/28/49/48/352284948.db2.gz UKZCOCMLDWXXOQ-UHFFFAOYSA-N 0 2 236.658 2.477 10 0 BEAELN Cc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CCS2)cs1 ZINC000306678358 353033862 /nfs/dbraw/zinc/03/38/62/353033862.db2.gz HQWXQDURFFYZLU-BDAKNGLRSA-N 0 2 243.353 2.235 10 0 BEAELN C[C@@H]1CCCC[C@@H]1n1c[nH+]c(C(=O)[O-])c1 ZINC000300953405 363202333 /nfs/dbraw/zinc/20/23/33/363202333.db2.gz QATIIQQDAXQYRB-SCZZXKLOSA-N 0 2 208.261 2.333 10 0 BEAELN CCCCc1c[nH+]c(C(=O)[O-])cc1OC ZINC000039374295 188283744 /nfs/dbraw/zinc/28/37/44/188283744.db2.gz QEEGJLSZBDISLG-UHFFFAOYSA-N 0 2 209.245 2.131 10 0 BEAELN COC(=O)C1=C(O)c2ccccc2[C@H](C)C1 ZINC000134153486 353832788 /nfs/dbraw/zinc/83/27/88/353832788.db2.gz HGCWKARZYRPXIW-KCJUWKMLSA-N 0 2 218.252 2.166 10 0 BEAELN C[C@@H]1C[C@H]1C(=O)C=C(O)c1ccccc1 ZINC000321422309 538870234 /nfs/dbraw/zinc/87/02/34/538870234.db2.gz IYDHCXASXFRXRS-MWLCHTKSSA-N 0 2 202.253 2.485 10 0 BEAELN CC[C@@H]1OC(c2cccc(C)c2)=NC1=O ZINC000584638267 358323878 /nfs/dbraw/zinc/32/38/78/358323878.db2.gz HPISODQQTXRGRV-JTQLQIEISA-N 0 2 203.241 2.077 10 0 BEAELN Cc1ccsc1[C@H]1[NH2+][C@H](C(=O)[O-])CCS1 ZINC000037737116 364564807 /nfs/dbraw/zinc/56/48/07/364564807.db2.gz BAGRZSUGLRLJFZ-CBAPKCEASA-N 0 2 243.353 2.235 10 0 BEAELN O=C1NC(=O)[C@@H](c2c(Cl)cccc2Cl)O1 ZINC000027878603 370859251 /nfs/dbraw/zinc/85/92/51/370859251.db2.gz IZZPXGOBVUZIMM-SSDOTTSWSA-N 0 2 246.049 2.301 10 0 BEAELN O=c1cc(C2CCSCC2)nc2cc[nH]n21 ZINC000115167581 370628421 /nfs/dbraw/zinc/62/84/21/370628421.db2.gz YKSMHADFSFYGNE-UHFFFAOYSA-N 0 2 235.312 2.046 10 0 BEAELN O=C([O-])Cn1c2ccccc2[nH+]c1C1CCC1 ZINC000037400596 383974641 /nfs/dbraw/zinc/97/46/41/383974641.db2.gz WOIIJELSXRUYEA-UHFFFAOYSA-N 0 2 230.267 2.388 10 0 BEAELN COC(=O)C1Oc2c3ccccc3n(C)c2C1=O ZINC000100105943 384616573 /nfs/dbraw/zinc/61/65/73/384616573.db2.gz VTFFPEIQNHZSDT-UHFFFAOYSA-N 0 2 245.234 2.417 10 0 BEAELN COC(=O)c1oc2c3ccccc3n(C)c2c1O ZINC000100105943 384616584 /nfs/dbraw/zinc/61/65/84/384616584.db2.gz VTFFPEIQNHZSDT-UHFFFAOYSA-N 0 2 245.234 2.417 10 0 BEAELN CCCc1[nH]c2c(cccc2C(=O)[O-])[nH+]1 ZINC000062136957 385066807 /nfs/dbraw/zinc/06/68/07/385066807.db2.gz ZJNMKVFDEJZVDB-UHFFFAOYSA-N 0 2 204.229 2.214 10 0 BEAELN CCCc1[nH]c2cccc(C(=O)[O-])c2[nH+]1 ZINC000062136957 385066813 /nfs/dbraw/zinc/06/68/13/385066813.db2.gz ZJNMKVFDEJZVDB-UHFFFAOYSA-N 0 2 204.229 2.214 10 0 BEAELN COC(=O)C=C(O)c1cccc2c1CCCC2 ZINC000299889149 386498054 /nfs/dbraw/zinc/49/80/54/386498054.db2.gz FELYHMCUFHTYPH-UHFFFAOYSA-N 0 2 232.279 2.311 10 0 BEAELN CC[C@@H](C)c1[nH][nH]c(=O)c1Br ZINC000575601321 387361653 /nfs/dbraw/zinc/36/16/53/387361653.db2.gz ZGPMAGTZDYQZTH-SCSAIBSYSA-N 0 2 219.082 2.391 10 0 BEAELN CC(=O)c1cc(O)c(C(F)F)cc1C=O ZINC000575669775 387330688 /nfs/dbraw/zinc/33/06/88/387330688.db2.gz NMMZYGPOMDEULN-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN CC(=O)c1cc(C#N)cc(C(F)F)c1O ZINC000575643999 387870691 /nfs/dbraw/zinc/87/06/91/387870691.db2.gz UXHDQPHWEQIAKQ-UHFFFAOYSA-N 0 2 211.167 2.404 10 0 BEAELN CC(=O)c1cc(C(F)F)c(O)cc1C#N ZINC000575644618 387876580 /nfs/dbraw/zinc/87/65/80/387876580.db2.gz ZHRHRGCYXGXUEE-UHFFFAOYSA-N 0 2 211.167 2.404 10 0 BEAELN Cc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CCS2)s1 ZINC000037737383 388609376 /nfs/dbraw/zinc/60/93/76/388609376.db2.gz NHTYKIGEQWMRQR-IONNQARKSA-N 0 2 243.353 2.235 10 0 BEAELN Cc1cc(=O)oc2c(Cl)c(O)ccc12 ZINC000029132481 177721681 /nfs/dbraw/zinc/72/16/81/177721681.db2.gz RYRYTRRZFMEHRM-UHFFFAOYSA-N 0 2 210.616 2.460 10 0 BEAELN CC(C)[C@@H](C(=O)[O-])c1cccc2[nH+]ccn21 ZINC000082979580 167346866 /nfs/dbraw/zinc/34/68/66/167346866.db2.gz RVXLOMDJADQVAS-LLVKDONJSA-N 0 2 218.256 2.159 10 0 BEAELN CC(C)[C@H](C)NC(=O)c1c(O)cc(F)cc1F ZINC000049446330 411234257 /nfs/dbraw/zinc/23/42/57/411234257.db2.gz IYHIHCKDHHENRQ-ZETCQYMHSA-N 0 2 243.253 2.445 10 0 BEAELN CC1=NN(c2ccc(Cl)cc2N)C(=O)[C@@H]1C ZINC000037947810 168133405 /nfs/dbraw/zinc/13/34/05/168133405.db2.gz URDNGTLAZQAXDD-ZCFIWIBFSA-N 0 2 237.690 2.281 10 0 BEAELN CCC(C)(C)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000036896329 168302987 /nfs/dbraw/zinc/30/29/87/168302987.db2.gz FDHPJOIRSYBXBK-UHFFFAOYSA-N 0 2 208.261 2.380 10 0 BEAELN CCn1cc[nH+]c1-c1ccc(C(=O)[O-])cc1 ZINC000020440445 172213101 /nfs/dbraw/zinc/21/31/01/172213101.db2.gz HEJPFQDBKXPJKZ-UHFFFAOYSA-N 0 2 216.240 2.268 10 0 BEAELN COc1ccc(C)cc1[NH2+]C[C@H](C)C(=O)[O-] ZINC000035757921 175078319 /nfs/dbraw/zinc/07/83/19/175078319.db2.gz KMISMLLVVPDKNM-VIFPVBQESA-N 0 2 223.272 2.136 10 0 BEAELN COc1ccc([NH2+][C@@H](C(=O)[O-])C(C)C)cc1 ZINC000039320230 175153524 /nfs/dbraw/zinc/15/35/24/175153524.db2.gz XZUCJVTXERYPQH-LLVKDONJSA-N 0 2 223.272 2.216 10 0 BEAELN COc1ccc(OC)c(C(O)=CC(=O)C2CC2)c1 ZINC000104076287 175164806 /nfs/dbraw/zinc/16/48/06/175164806.db2.gz RTGDOIGAQNLAHI-UHFFFAOYSA-N 0 2 248.278 2.256 10 0 BEAELN CCC[C@H]1C[C@@H]1Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000233439833 487717900 /nfs/dbraw/zinc/71/79/00/487717900.db2.gz GKSDOWQBYJVKQW-WPRPVWTQSA-N 0 2 220.272 2.380 10 0 BEAELN CO[C@H](C)C(=O)C=C(O)c1ccc(C)s1 ZINC000725257162 538061777 /nfs/dbraw/zinc/06/17/77/538061777.db2.gz JNRBQMUSHIGYLH-MRVPVSSYSA-N 0 2 226.297 2.233 10 0 BEAELN CO[C@@H](C)C(=O)C(C)=C(O)c1ccsc1 ZINC000725256953 538061719 /nfs/dbraw/zinc/06/17/19/538061719.db2.gz CCRUEDGQWOTBOU-YUMQZZPRSA-N 0 2 226.297 2.171 10 0 BEAELN O=C1CCCCC1=C(O)c1cccnc1 ZINC000105748058 582459851 /nfs/dbraw/zinc/45/98/51/582459851.db2.gz PIUVCKCIXRKVBO-JTQLQIEISA-N 0 2 203.241 2.024 10 0 BEAELN O=C([O-])c1cc(-c2c[nH]c[nH+]2)ccc1Cl ZINC000258989479 582767527 /nfs/dbraw/zinc/76/75/27/582767527.db2.gz VXXXENRCFWMAGN-UHFFFAOYSA-N 0 2 222.631 2.428 10 0 BEAELN CCC(=O)C1=C(O)c2ccsc2CC1 ZINC000108287428 583582257 /nfs/dbraw/zinc/58/22/57/583582257.db2.gz AGFWDYHOCHEVMZ-ZETCQYMHSA-N 0 2 208.282 2.472 10 0 BEAELN CC(F)(F)C(=O)C=C(O)c1ccccc1 ZINC000207163166 589549458 /nfs/dbraw/zinc/54/94/58/589549458.db2.gz NUCLJDKWHHHKMS-UHFFFAOYSA-N 0 2 212.195 2.484 10 0 BEAELN Cc1cc(C[N@H+]2CCC[C@H](F)C2)oc1C(=O)[O-] ZINC000689420940 976254241 /nfs/dbraw/zinc/25/42/41/976254241.db2.gz DZBHOSCMOZSXNF-VIFPVBQESA-N 0 2 241.262 2.220 10 0 BEAELN CC[C@H](C(=O)[O-])[N@H+](C)Cc1nc(C)sc1C ZINC000692475554 954699675 /nfs/dbraw/zinc/69/96/75/954699675.db2.gz NXZHIGIHLJTIMG-SNVBAGLBSA-N 0 2 242.344 2.055 10 0 BEAELN CC[C@H](C(=O)[O-])[N@@H+](C)Cc1nc(C)sc1C ZINC000692475554 954699680 /nfs/dbraw/zinc/69/96/80/954699680.db2.gz NXZHIGIHLJTIMG-SNVBAGLBSA-N 0 2 242.344 2.055 10 0 BEAELN Cc1cc(C[N@@H+]2CCC[C@H](F)C2)oc1C(=O)[O-] ZINC000689420940 976254234 /nfs/dbraw/zinc/25/42/34/976254234.db2.gz DZBHOSCMOZSXNF-VIFPVBQESA-N 0 2 241.262 2.220 10 0 BEAELN CCC(F)(F)CNc1ccc(C(=O)[O-])c[nH+]1 ZINC000700006513 976931781 /nfs/dbraw/zinc/93/17/81/976931781.db2.gz NWGHIYQLMFMESG-UHFFFAOYSA-N 0 2 230.214 2.237 10 0 BEAELN Cc1ccc(-c2cc(=O)n(C)[nH]2)c(C)c1 ZINC000100231368 178321674 /nfs/dbraw/zinc/32/16/74/178321674.db2.gz KZSJCDGPUQGYSK-UHFFFAOYSA-N 0 2 202.257 2.410 10 0 BEAELN CC(C)(C(=O)[O-])[C@H]1CCC[C@H](C(F)(F)F)[NH2+]1 ZINC000584880032 343080395 /nfs/dbraw/zinc/08/03/95/343080395.db2.gz GAMVXVPTIGEJHW-RNFRBKRXSA-N 0 2 239.237 2.170 10 0 BEAELN O=C([O-])c1ccc(OCCCn2cc[nH+]c2)cc1 ZINC000029219882 343137224 /nfs/dbraw/zinc/13/72/24/343137224.db2.gz YXCWWPDCHRNOQR-UHFFFAOYSA-N 0 2 246.266 2.050 10 0 BEAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1ccncc1 ZINC000035694032 343302325 /nfs/dbraw/zinc/30/23/25/343302325.db2.gz YMKBAHUJSUURFX-SECBINFHSA-N 0 2 243.266 2.348 10 0 BEAELN Cc1[nH+]c(C(=O)[O-])c(C)n1-c1ccccc1 ZINC000083299481 343573127 /nfs/dbraw/zinc/57/31/27/343573127.db2.gz NMRZPULCVWCLQH-UHFFFAOYSA-N 0 2 216.240 2.187 10 0 BEAELN CC(C)[C@@H]([NH3+])c1n[nH]c(C2CCCC2)n1 ZINC000041058813 187291004 /nfs/dbraw/zinc/29/10/04/187291004.db2.gz YZDMXZPYHQGZJN-SECBINFHSA-N 0 2 208.309 2.118 10 0 BEAELN CCOC(=O)c1ccc(C#N)c(O)c1Cl ZINC000396141475 344615981 /nfs/dbraw/zinc/61/59/81/344615981.db2.gz DOPULDGAUYUKHC-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CC1=NN(C(C)C)C(=O)C1Br ZINC000127844563 344666318 /nfs/dbraw/zinc/66/63/18/344666318.db2.gz QELZQGARGZQWKL-UHFFFAOYSA-N 0 2 219.082 2.241 10 0 BEAELN CCOC(=O)Cc1c(C)cc(C#N)cc1S ZINC000396145676 344619000 /nfs/dbraw/zinc/61/90/00/344619000.db2.gz AUMGYHDGBGNCNS-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)c1cc(O)c(Cl)c(C#N)c1 ZINC000396147827 344621494 /nfs/dbraw/zinc/62/14/94/344621494.db2.gz YOICLCIJTXQHFO-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCc1cc(CC(=O)OC)c(S)cc1C#N ZINC000396156964 344627988 /nfs/dbraw/zinc/62/79/88/344627988.db2.gz JFSOXMFRZZIPRQ-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN O=C1C=C(CSc2ccccc2)CO1 ZINC000214946669 345838840 /nfs/dbraw/zinc/83/88/40/345838840.db2.gz JUXCQWHLPLTBCO-UHFFFAOYSA-N 0 2 206.266 2.262 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1ccc(Cl)nc1 ZINC000675054625 537952181 /nfs/dbraw/zinc/95/21/81/537952181.db2.gz SENSBLAHJWFPRP-UHFFFAOYSA-N 0 2 223.663 2.150 10 0 BEAELN CC1=NN(C)C(=O)C1c1ccc(Cl)nc1 ZINC000675054625 537952186 /nfs/dbraw/zinc/95/21/86/537952186.db2.gz SENSBLAHJWFPRP-UHFFFAOYSA-N 0 2 223.663 2.150 10 0 BEAELN O=c1ncn(-c2ccc(Cl)c(Cl)c2)[nH]1 ZINC000034260751 346239687 /nfs/dbraw/zinc/23/96/87/346239687.db2.gz ZOSCWEBFKWFJEE-UHFFFAOYSA-N 0 2 230.054 2.280 10 0 BEAELN Cc1c(C(=O)[O-])[nH+]cn1-c1c(C)cccc1C ZINC000076677132 179029396 /nfs/dbraw/zinc/02/93/96/179029396.db2.gz HWTSNYLOSPWJNT-UHFFFAOYSA-N 0 2 230.267 2.496 10 0 BEAELN Cc1cccc(C)c1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000083365028 179049511 /nfs/dbraw/zinc/04/95/11/179049511.db2.gz HCHXSQSHJFHOBT-MWLCHTKSSA-N 0 2 237.324 2.092 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cnc(Cl)s1 ZINC000675054845 537977893 /nfs/dbraw/zinc/97/78/93/537977893.db2.gz UXQBZJUJQNBXSV-UHFFFAOYSA-N 0 2 229.692 2.211 10 0 BEAELN Cc1c(N)c[nH+]cc1-c1cccc(C(=O)[O-])c1 ZINC000725240727 537977943 /nfs/dbraw/zinc/97/79/43/537977943.db2.gz PGFADYXQOBRKQV-UHFFFAOYSA-N 0 2 228.251 2.337 10 0 BEAELN CC(C)(C)c1csc(-c2c[nH]nn2)n1 ZINC000164704360 346618341 /nfs/dbraw/zinc/61/83/41/346618341.db2.gz QXVDZFUYNGKNLI-UHFFFAOYSA-N 0 2 208.290 2.226 10 0 BEAELN Cc1ccccc1[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000049813891 179294078 /nfs/dbraw/zinc/29/40/78/179294078.db2.gz IPJNHETXXAZALY-JTQLQIEISA-N 0 2 207.273 2.152 10 0 BEAELN Cc1ccccc1[N@H+](C)C[C@H](C)C(=O)[O-] ZINC000049813891 179294080 /nfs/dbraw/zinc/29/40/80/179294080.db2.gz IPJNHETXXAZALY-JTQLQIEISA-N 0 2 207.273 2.152 10 0 BEAELN Cc1[nH]c(CNc2ccccc2C(=O)[O-])c[nH+]1 ZINC000054821594 180159436 /nfs/dbraw/zinc/15/94/36/180159436.db2.gz PNHVKOIPPMZDRC-UHFFFAOYSA-N 0 2 231.255 2.028 10 0 BEAELN Cc1[nH]cc(CNc2ccccc2C(=O)[O-])[nH+]1 ZINC000054821594 180159439 /nfs/dbraw/zinc/15/94/39/180159439.db2.gz PNHVKOIPPMZDRC-UHFFFAOYSA-N 0 2 231.255 2.028 10 0 BEAELN Cc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CCS2)cs1 ZINC000306678367 350832524 /nfs/dbraw/zinc/83/25/24/350832524.db2.gz HQWXQDURFFYZLU-IUCAKERBSA-N 0 2 243.353 2.235 10 0 BEAELN O=C([O-])N1CCCCC[C@H]1c1[nH]cc[nH+]1 ZINC000616623730 351090021 /nfs/dbraw/zinc/09/00/21/351090021.db2.gz QNZVWSSFOQQSPS-QMMMGPOBSA-N 0 2 209.249 2.005 10 0 BEAELN Nc1cc([C@@H]2CCCCCN2C(=O)[O-])cc[nH+]1 ZINC000616624182 351090927 /nfs/dbraw/zinc/09/09/27/351090927.db2.gz WTYTWMCEHGVWHS-JTQLQIEISA-N 0 2 235.287 2.089 10 0 BEAELN COC(=O)Cc1ccc(Cl)c(O)c1Cl ZINC000307035246 351438041 /nfs/dbraw/zinc/43/80/41/351438041.db2.gz WPDSPESVNGBHGM-UHFFFAOYSA-N 0 2 235.066 2.415 10 0 BEAELN CCOC(=O)C1=C(O)c2ccccc2[C@@H]1C ZINC000307349130 352119533 /nfs/dbraw/zinc/11/95/33/352119533.db2.gz RXXHGJXKTYHLGW-GZMMTYOYSA-N 0 2 218.252 2.166 10 0 BEAELN Cc1c[nH]c(-c2ccccc2C(=O)[O-])[nH+]1 ZINC000040163589 188256390 /nfs/dbraw/zinc/25/63/90/188256390.db2.gz UZZHWDSVESFINT-UHFFFAOYSA-N 0 2 202.213 2.083 10 0 BEAELN CC(C)[C@H](C)N(C)c1[nH+]cccc1C(=O)[O-] ZINC000036788136 188278774 /nfs/dbraw/zinc/27/87/74/188278774.db2.gz BIVZIKAMJLSUDH-VIFPVBQESA-N 0 2 222.288 2.261 10 0 BEAELN O=C([O-])c1[nH+]cccc1OC1CCCCC1 ZINC000042394084 188324059 /nfs/dbraw/zinc/32/40/59/188324059.db2.gz DLENMBJPOLKPCZ-UHFFFAOYSA-N 0 2 221.256 2.491 10 0 BEAELN Cc1cc(N2[C@H](C)CCC[C@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675073396 538505808 /nfs/dbraw/zinc/50/58/08/538505808.db2.gz OQNLWKLAELKPRR-NXEZZACHSA-N 0 2 249.314 2.251 10 0 BEAELN CC(C)(C)N1N=C(c2ccsc2)CC1=O ZINC000584660803 358311939 /nfs/dbraw/zinc/31/19/39/358311939.db2.gz QWIUDSDTYQPPEJ-UHFFFAOYSA-N 0 2 222.313 2.483 10 0 BEAELN CC(C)(C)n1[nH]c(-c2ccsc2)cc1=O ZINC000584660803 358311940 /nfs/dbraw/zinc/31/19/40/358311940.db2.gz QWIUDSDTYQPPEJ-UHFFFAOYSA-N 0 2 222.313 2.483 10 0 BEAELN O=C([O-])[C@H]1CS[C@@H](c2sccc2Cl)[NH2+]1 ZINC000306617144 361173006 /nfs/dbraw/zinc/17/30/06/361173006.db2.gz QAZFPKWPDVPSKV-VDTYLAMSSA-N 0 2 249.744 2.190 10 0 BEAELN Cc1ccsc1[C@@H]1[NH2+][C@H](C(=O)[O-])CCS1 ZINC000037737115 364565008 /nfs/dbraw/zinc/56/50/08/364565008.db2.gz BAGRZSUGLRLJFZ-IONNQARKSA-N 0 2 243.353 2.235 10 0 BEAELN Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CCS2)s1 ZINC000037737384 364563395 /nfs/dbraw/zinc/56/33/95/364563395.db2.gz NHTYKIGEQWMRQR-CBAPKCEASA-N 0 2 243.353 2.235 10 0 BEAELN [O-]/N=C(/Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000102234258 368339448 /nfs/dbraw/zinc/33/94/48/368339448.db2.gz NIUIGNPIBHOCIB-KAMYIIQDSA-N 0 2 235.674 2.415 10 0 BEAELN O=C1CCCCC1=C(O)c1ccncc1 ZINC000105748046 369064952 /nfs/dbraw/zinc/06/49/52/369064952.db2.gz NSTCBWTUKABFFO-JTQLQIEISA-N 0 2 203.241 2.024 10 0 BEAELN CCOC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000059585300 372200334 /nfs/dbraw/zinc/20/03/34/372200334.db2.gz BIRYARWZBMYXKT-UHFFFAOYSA-N 0 2 218.611 2.361 10 0 BEAELN COC(=O)C=C(O)c1cc(C)c(OC)cc1C ZINC000041269211 374126683 /nfs/dbraw/zinc/12/66/83/374126683.db2.gz NCXLRKOWAGYVQB-UHFFFAOYSA-N 0 2 236.267 2.058 10 0 BEAELN O=C1CCOc2cc(O)c(Br)cc21 ZINC000090659576 182745050 /nfs/dbraw/zinc/74/50/50/182745050.db2.gz MLYVYJSEVJOZQA-UHFFFAOYSA-N 0 2 243.056 2.120 10 0 BEAELN O=c1nc(-c2ccccn2)[nH]c2ccsc21 ZINC000048603547 183307248 /nfs/dbraw/zinc/30/72/48/183307248.db2.gz DWCBCVJWTVCTHM-UHFFFAOYSA-N 0 2 229.264 2.459 10 0 BEAELN CCCOc1ccc(C(O)=CC(=O)OC)cc1 ZINC000071546974 169316786 /nfs/dbraw/zinc/31/67/86/169316786.db2.gz UWVWGXZOFCVATO-UHFFFAOYSA-N 0 2 236.267 2.221 10 0 BEAELN Cc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)c(C)c1 ZINC000071534608 383872416 /nfs/dbraw/zinc/87/24/16/383872416.db2.gz WPBHDMWKQCUHSH-UHFFFAOYSA-N 0 2 230.267 2.246 10 0 BEAELN CCc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)cc1 ZINC000071534603 383873111 /nfs/dbraw/zinc/87/31/11/383873111.db2.gz YGCDITIVQWYYFU-UHFFFAOYSA-N 0 2 230.267 2.192 10 0 BEAELN COC(=O)c1cc(Cl)c(O)c(C(C)=O)c1 ZINC000211754629 385692774 /nfs/dbraw/zinc/69/27/74/385692774.db2.gz QMAXZJHNARJUPH-UHFFFAOYSA-N 0 2 228.631 2.035 10 0 BEAELN O=c1[nH]nc(C=Cc2ccccc2Cl)c(=O)[nH]1 ZINC000575602874 387365911 /nfs/dbraw/zinc/36/59/11/387365911.db2.gz UMQWREQUKZDUHC-AATRIKPKSA-N 0 2 249.657 2.107 10 0 BEAELN O=Cc1ccc(O)c(F)c1C(F)(F)F ZINC000575702874 387398820 /nfs/dbraw/zinc/39/88/20/387398820.db2.gz BXFFSDBIAFOPME-UHFFFAOYSA-N 0 2 208.110 2.363 10 0 BEAELN Cc1ccc2c(c1)CCC[N@H+]2C[C@H](C)C(=O)[O-] ZINC000057531642 132365937 /nfs/dbraw/zinc/36/59/37/132365937.db2.gz HAQKKQJADQZMDV-NSHDSACASA-N 0 2 233.311 2.468 10 0 BEAELN Cc1ccc2c(c1)CCC[N@@H+]2C[C@H](C)C(=O)[O-] ZINC000057531642 132365938 /nfs/dbraw/zinc/36/59/38/132365938.db2.gz HAQKKQJADQZMDV-NSHDSACASA-N 0 2 233.311 2.468 10 0 BEAELN O=c1cc(O)c2cccnc2n1-c1ccccc1 ZINC000101472955 410776218 /nfs/dbraw/zinc/77/62/18/410776218.db2.gz IWGDPBQTRGLPHM-UHFFFAOYSA-N 0 2 238.246 2.091 10 0 BEAELN CCC(=O)C=C(O)c1cc(OC)ccc1OC ZINC000020375736 168199203 /nfs/dbraw/zinc/19/92/03/168199203.db2.gz KZLLHGLTPKTTIU-UHFFFAOYSA-N 0 2 236.267 2.256 10 0 BEAELN CCOC(=O)C=C(O)c1cnc2ccccc2c1 ZINC000084724437 170197410 /nfs/dbraw/zinc/19/74/10/170197410.db2.gz HULVYXANDFIJKI-UHFFFAOYSA-N 0 2 243.262 2.371 10 0 BEAELN CC[C@H](C(=O)[O-])n1c(C)[nH+]c2ccccc21 ZINC000033749183 171238785 /nfs/dbraw/zinc/23/87/85/171238785.db2.gz SFYLFNQBSARDBY-SNVBAGLBSA-N 0 2 218.256 2.380 10 0 BEAELN CN(Cc1ccco1)c1cc[nH+]c(C(=O)[O-])c1 ZINC000035716414 172891864 /nfs/dbraw/zinc/89/18/64/172891864.db2.gz IIOBPAFNNCTRSY-UHFFFAOYSA-N 0 2 232.239 2.009 10 0 BEAELN COc1ccc(C(O)=CC(=O)C2CC2)cc1OC ZINC000104075970 175052933 /nfs/dbraw/zinc/05/29/33/175052933.db2.gz QCTOSQKPSPBWEC-UHFFFAOYSA-N 0 2 248.278 2.256 10 0 BEAELN COc1ccc2c(c1)C(O)=C(C(C)=O)CC2 ZINC000021987555 175206565 /nfs/dbraw/zinc/20/65/65/175206565.db2.gz SAJWIABLBUJYFM-NSHDSACASA-N 0 2 218.252 2.029 10 0 BEAELN COc1cccc(C(O)=CC(=O)C2CC2)c1 ZINC000104489141 175242314 /nfs/dbraw/zinc/24/23/14/175242314.db2.gz XOQSFWQYCVCJMI-UHFFFAOYSA-N 0 2 218.252 2.247 10 0 BEAELN COc1ccccc1C(O)=CC(=O)C(C)C ZINC000049817784 175316445 /nfs/dbraw/zinc/31/64/45/175316445.db2.gz KZVDRWFZOMVOIN-UHFFFAOYSA-N 0 2 220.268 2.493 10 0 BEAELN FC(F)(F)c1n[nH]c(-c2ccco2)n1 ZINC000072236789 527690886 /nfs/dbraw/zinc/69/08/86/527690886.db2.gz ANICTIVQXCTYBA-UHFFFAOYSA-N 0 2 203.123 2.084 10 0 BEAELN CO[C@@H](C)C(=O)C(C)=C(O)c1ccsc1 ZINC000725256952 538061324 /nfs/dbraw/zinc/06/13/24/538061324.db2.gz CCRUEDGQWOTBOU-SFYZADRCSA-N 0 2 226.297 2.171 10 0 BEAELN COCCC(=O)C=C(O)c1ccc(C)s1 ZINC000101788114 582458488 /nfs/dbraw/zinc/45/84/88/582458488.db2.gz OEJKHXIGTGTESW-UHFFFAOYSA-N 0 2 226.297 2.235 10 0 BEAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1cscn1 ZINC000697899987 954833033 /nfs/dbraw/zinc/83/30/33/954833033.db2.gz GTSFFQYAKISZSG-SSDOTTSWSA-N 0 2 249.295 2.409 10 0 BEAELN O=C([O-])c1ccc(C[N@@H+]2CC[C@H](F)C2)c(F)c1 ZINC000689829316 976263805 /nfs/dbraw/zinc/26/38/05/976263805.db2.gz OMZCVGRKYPHNTF-JTQLQIEISA-N 0 2 241.237 2.068 10 0 BEAELN O=C([O-])c1ccc(C[N@H+]2CC[C@H](F)C2)c(F)c1 ZINC000689829316 976263815 /nfs/dbraw/zinc/26/38/15/976263815.db2.gz OMZCVGRKYPHNTF-JTQLQIEISA-N 0 2 241.237 2.068 10 0 BEAELN O=C([O-])C[N@H+](Cc1ccoc1)Cc1ccccc1 ZINC000692408031 976448559 /nfs/dbraw/zinc/44/85/59/976448559.db2.gz KBMJOMAMGKCGPR-UHFFFAOYSA-N 0 2 245.278 2.366 10 0 BEAELN O=C([O-])C[N@@H+](Cc1ccoc1)Cc1ccccc1 ZINC000692408031 976448562 /nfs/dbraw/zinc/44/85/62/976448562.db2.gz KBMJOMAMGKCGPR-UHFFFAOYSA-N 0 2 245.278 2.366 10 0 BEAELN CC(=O)C1=NN(CCC(C)(C)C)CC1=O ZINC000685965497 538911993 /nfs/dbraw/zinc/91/19/93/538911993.db2.gz HASOWNMMVJODKJ-UHFFFAOYSA-N 0 2 210.277 2.228 10 0 BEAELN Cc1ccc(-c2[nH]cc(CCC(=O)[O-])[nH+]2)cc1 ZINC000071534568 178337971 /nfs/dbraw/zinc/33/79/71/178337971.db2.gz UVSCSVRGJRFWMH-UHFFFAOYSA-N 0 2 230.267 2.402 10 0 BEAELN Cc1ccc(-c2[nH]c(CCC(=O)[O-])c[nH+]2)cc1 ZINC000071534568 178337974 /nfs/dbraw/zinc/33/79/74/178337974.db2.gz UVSCSVRGJRFWMH-UHFFFAOYSA-N 0 2 230.267 2.402 10 0 BEAELN Cc1ccc(C)c([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000049669969 178503979 /nfs/dbraw/zinc/50/39/79/178503979.db2.gz YTQBUDIONWVJRY-MNOVXSKESA-N 0 2 237.324 2.092 10 0 BEAELN CCc1cc(S)ccc1OCC(=O)OC ZINC000039102634 343384393 /nfs/dbraw/zinc/38/43/93/343384393.db2.gz WZWFDFIKFXBKEX-UHFFFAOYSA-N 0 2 226.297 2.090 10 0 BEAELN O=C([O-])c1cn(CC2CCCCC2)c[nH+]1 ZINC000300988871 343796895 /nfs/dbraw/zinc/79/68/95/343796895.db2.gz VGBJAYIKVJRKLM-UHFFFAOYSA-N 0 2 208.261 2.162 10 0 BEAELN CCOC(=O)Cc1ccc(C#N)c(Cl)c1O ZINC000396144191 344617541 /nfs/dbraw/zinc/61/75/41/344617541.db2.gz CXGQWWDIICUJIU-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN CCOC(=O)c1ccc(O)c(Cl)c1C#N ZINC000396145801 344619165 /nfs/dbraw/zinc/61/91/65/344619165.db2.gz UJSOMEZQDZSGPZ-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)Cc1c(S)ccc(C)c1C#N ZINC000396147052 344620460 /nfs/dbraw/zinc/62/04/60/344620460.db2.gz DPWUKFAYEBAXEC-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCc1cc(S)c(CC(=O)OC)c(C#N)c1 ZINC000396166974 344636331 /nfs/dbraw/zinc/63/63/31/344636331.db2.gz UYWNTLPQXJPSHY-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN C[C@H]1C[C@@H]1NC(=O)c1cccc(S)c1 ZINC000235619068 344956131 /nfs/dbraw/zinc/95/61/31/344956131.db2.gz CEPDUJGEVFRVHG-XVKPBYJWSA-N 0 2 207.298 2.114 10 0 BEAELN CCC(=O)C1=C(O)c2ccc(F)cc2C1 ZINC000124025674 537984649 /nfs/dbraw/zinc/98/46/49/537984649.db2.gz AYOAQGYXLMOAEX-SNVBAGLBSA-N 0 2 206.216 2.160 10 0 BEAELN Cc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CCS2)c1 ZINC000037736992 179205628 /nfs/dbraw/zinc/20/56/28/179205628.db2.gz DRBHCQFDJYFRIK-QWRGUYRKSA-N 0 2 237.324 2.173 10 0 BEAELN Cc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CCS1 ZINC000037737128 179350745 /nfs/dbraw/zinc/35/07/45/179350745.db2.gz RLCDKHUEMGFAKR-QWRGUYRKSA-N 0 2 237.324 2.173 10 0 BEAELN Cc1n[nH]c(NC(=O)C[C@@H](C)C(C)(C)C)n1 ZINC000108810234 180007041 /nfs/dbraw/zinc/00/70/41/180007041.db2.gz KVDFFFNAEGOPGC-SSDOTTSWSA-N 0 2 224.308 2.124 10 0 BEAELN c1cn([C@H]2CC[N@@H+](Cc3ccccc3)C2)c[nH+]1 ZINC000060250577 350220171 /nfs/dbraw/zinc/22/01/71/350220171.db2.gz MEHGZKIWJHTWJU-AWEZNQCLSA-N 0 2 227.311 2.330 10 0 BEAELN CCOC(=O)C=C(O)c1cccc(CC)c1 ZINC000382712074 351027256 /nfs/dbraw/zinc/02/72/56/351027256.db2.gz HPOYZPVKJMXQIG-UHFFFAOYSA-N 0 2 220.268 2.385 10 0 BEAELN C[S@](=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000307129723 351492622 /nfs/dbraw/zinc/49/26/22/351492622.db2.gz FHHJGEJNGGUBHF-ZDUSSCGKSA-N 0 2 240.111 2.404 10 0 BEAELN CN(c1[nH+]cccc1C(=O)[O-])C(C)(C)C ZINC000307598254 352665924 /nfs/dbraw/zinc/66/59/24/352665924.db2.gz OQJUXFUZFRRVBF-UHFFFAOYSA-N 0 2 208.261 2.015 10 0 BEAELN CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1O ZINC000398825734 353140851 /nfs/dbraw/zinc/14/08/51/353140851.db2.gz FQBMNJOYHHGFFC-UHFFFAOYSA-N 0 2 245.618 2.131 10 0 BEAELN CCCn1cc(C(=O)O)c(=O)c2cccc(F)c21 ZINC000026508009 357159586 /nfs/dbraw/zinc/15/95/86/357159586.db2.gz RUUUDRWJYUMSKI-UHFFFAOYSA-N 0 2 249.241 2.249 10 0 BEAELN Cc1ccccc1CC1N=NC(=S)O1 ZINC000026513729 357164933 /nfs/dbraw/zinc/16/49/33/357164933.db2.gz DVNRUNHQBJXKPG-UHFFFAOYSA-N 0 2 206.270 2.258 10 0 BEAELN Cc1ccccc1Cc1n[nH]c(=S)o1 ZINC000026513729 357164934 /nfs/dbraw/zinc/16/49/34/357164934.db2.gz DVNRUNHQBJXKPG-UHFFFAOYSA-N 0 2 206.270 2.258 10 0 BEAELN Cc1cc(O[C@H](C)c2ncco2)c[nH+]c1C(=O)[O-] ZINC000584629669 358298977 /nfs/dbraw/zinc/29/89/77/358298977.db2.gz NXQDFFMQZXQKEZ-MRVPVSSYSA-N 0 2 248.238 2.216 10 0 BEAELN CCOC(=O)C=C(O)c1cc2ccccc2n1C ZINC000584652019 358306775 /nfs/dbraw/zinc/30/67/75/358306775.db2.gz DILUCQGHQGAHLT-UHFFFAOYSA-N 0 2 245.278 2.314 10 0 BEAELN CCOC(=O)C=C(O)c1cn(C)c2ccccc12 ZINC000584651690 358307184 /nfs/dbraw/zinc/30/71/84/358307184.db2.gz HKMYAGKRDXTJBB-UHFFFAOYSA-N 0 2 245.278 2.314 10 0 BEAELN O=c1cc(O)nc(C2CCC2)n1-c1ccccc1 ZINC000584634298 358318537 /nfs/dbraw/zinc/31/85/37/358318537.db2.gz WZSCJDVGMBWARA-UHFFFAOYSA-N 0 2 242.278 2.206 10 0 BEAELN CC1=NN(C)C(=O)C1c1cnn(C(C)(C)C)c1 ZINC000675053979 541433044 /nfs/dbraw/zinc/43/30/44/541433044.db2.gz MBJCXRRDTZONQP-UHFFFAOYSA-N 0 2 234.303 2.053 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cnn(C(C)(C)C)c1 ZINC000675053979 541433046 /nfs/dbraw/zinc/43/30/46/541433046.db2.gz MBJCXRRDTZONQP-UHFFFAOYSA-N 0 2 234.303 2.053 10 0 BEAELN CC(C)[C@H](C)NC(=O)c1cc(F)c(O)c(F)c1 ZINC000176952154 541502625 /nfs/dbraw/zinc/50/26/25/541502625.db2.gz SRUFSSDYZBAMIU-ZETCQYMHSA-N 0 2 243.253 2.445 10 0 BEAELN COC(=O)C=C(O)c1cccc(C)c1C ZINC000382700383 367553770 /nfs/dbraw/zinc/55/37/70/367553770.db2.gz NXBWVJHDBYJMAQ-UHFFFAOYSA-N 0 2 206.241 2.049 10 0 BEAELN CCC1=NN(Cc2cccc(F)c2)C(=O)C1 ZINC000107892850 369367719 /nfs/dbraw/zinc/36/77/19/369367719.db2.gz WTTCPTPGWHOPKX-UHFFFAOYSA-N 0 2 220.247 2.324 10 0 BEAELN OCCc1cc(Cl)c(O)c(Cl)c1 ZINC000013451523 183100461 /nfs/dbraw/zinc/10/04/61/183100461.db2.gz HHBCXDGBMINMHS-UHFFFAOYSA-N 0 2 207.056 2.234 10 0 BEAELN CCCCn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000062621550 169034626 /nfs/dbraw/zinc/03/46/26/169034626.db2.gz IJSIFJALRVTIJT-UHFFFAOYSA-N 0 2 245.278 2.500 10 0 BEAELN O=C([O-])[C@H]1CCn2c(c[nH+]c2-c2ccccc2)C1 ZINC000084069250 384836957 /nfs/dbraw/zinc/83/69/57/384836957.db2.gz NIOMROFCJYJCRC-NSHDSACASA-N 0 2 242.278 2.197 10 0 BEAELN Cc1cn[nH]c1C[NH2+][C@H](C)c1cncc(F)c1 ZINC000352844369 386707418 /nfs/dbraw/zinc/70/74/18/386707418.db2.gz XWAOVGFPPILGGG-SECBINFHSA-N 0 2 234.278 2.103 10 0 BEAELN CC(=O)c1cc(C=O)c(O)cc1OC(F)F ZINC000575662086 387164323 /nfs/dbraw/zinc/16/43/23/387164323.db2.gz WTBWENQTSBFZOD-UHFFFAOYSA-N 0 2 230.166 2.009 10 0 BEAELN CC(=O)c1cc(C=O)c(O)c(C(F)F)c1 ZINC000575669889 387330653 /nfs/dbraw/zinc/33/06/53/387330653.db2.gz RMPRPNZDOUWEKB-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN COC(=O)C=C(O)c1cc(C)c(C)cc1C ZINC000071522322 388096919 /nfs/dbraw/zinc/09/69/19/388096919.db2.gz BYMYXWFJWFQSBW-UHFFFAOYSA-N 0 2 220.268 2.358 10 0 BEAELN CCc1[nH+]c2ccc(C(=O)[O-])cc2n1CC ZINC000082536590 172011817 /nfs/dbraw/zinc/01/18/17/172011817.db2.gz SMZDEQONMNEQPW-UHFFFAOYSA-N 0 2 218.256 2.317 10 0 BEAELN COc1ccc(C)cc1[NH2+]C[C@@H](C)C(=O)[O-] ZINC000035757919 175078434 /nfs/dbraw/zinc/07/84/34/175078434.db2.gz KMISMLLVVPDKNM-SECBINFHSA-N 0 2 223.272 2.136 10 0 BEAELN COc1ccc([NH2+]C2(C(=O)[O-])CCC2)cc1 ZINC000052140290 175150031 /nfs/dbraw/zinc/15/00/31/175150031.db2.gz JXSNTQXSVSKZDN-UHFFFAOYSA-N 0 2 221.256 2.114 10 0 BEAELN COc1cccc(C(O)=CC(=O)C(C)C)c1 ZINC000049817786 175242231 /nfs/dbraw/zinc/24/22/31/175242231.db2.gz HCTSZVPAKQZSRA-UHFFFAOYSA-N 0 2 220.268 2.493 10 0 BEAELN C[C@@H]1CCC[C@@H](c2[nH]cc(C(=O)[O-])[nH+]2)C1 ZINC000051170660 176125639 /nfs/dbraw/zinc/12/56/39/176125639.db2.gz XNUUKZROEJYDEB-HTQZYQBOSA-N 0 2 208.261 2.402 10 0 BEAELN C[C@@H]1C[C@H](C)C[N@@H+]([C@@H](C[NH3+])c2ccccn2)C1 ZINC000019274124 177314109 /nfs/dbraw/zinc/31/41/09/177314109.db2.gz ZUZBGWZLYDNQII-SCRDCRAPSA-N 0 2 233.359 2.059 10 0 BEAELN CC(=O)C=C(O)c1cccc2[nH]ccc21 ZINC000147236155 490167171 /nfs/dbraw/zinc/16/71/71/490167171.db2.gz XFNSNAKAEWWMCR-UHFFFAOYSA-N 0 2 201.225 2.330 10 0 BEAELN CC(=O)c1cc(O)cc2oc(C)cc(=O)c21 ZINC000033830182 560088889 /nfs/dbraw/zinc/08/88/89/560088889.db2.gz WFHGECVQFSCFBB-UHFFFAOYSA-N 0 2 218.208 2.010 10 0 biogenic,in-vitro BEAELN CC(F)(F)C[NH2+]Cc1ccsc1C(=O)[O-] ZINC000697646107 976856366 /nfs/dbraw/zinc/85/63/66/976856366.db2.gz KNRZAGJOIQKPFZ-UHFFFAOYSA-N 0 2 235.255 2.191 10 0 BEAELN CCC(CC)CN1CC(=O)C(C(C)=O)=N1 ZINC000685965575 538911887 /nfs/dbraw/zinc/91/18/87/538911887.db2.gz JXMXDLJCSQGKEY-UHFFFAOYSA-N 0 2 210.277 2.228 10 0 BEAELN Cc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c(C)s1 ZINC000049685198 178267949 /nfs/dbraw/zinc/26/79/49/178267949.db2.gz YHNLLIYMAFLXHO-IUCAKERBSA-N 0 2 243.353 2.153 10 0 BEAELN Cc1ccc(-c2cc(=O)n(C)[nH]2)cc1C ZINC000100231372 178321902 /nfs/dbraw/zinc/32/19/02/178321902.db2.gz LOOCXCJJZYLAQT-UHFFFAOYSA-N 0 2 202.257 2.410 10 0 BEAELN Cc1cccc(CSc2ncc(O)c(=O)[nH]2)c1 ZINC000206321973 343680127 /nfs/dbraw/zinc/68/01/27/343680127.db2.gz ULPXYMPLORGHAU-UHFFFAOYSA-N 0 2 248.307 2.076 10 0 BEAELN Cc1cccc(CSC2=NCC(=O)C(=O)N2)c1 ZINC000206321973 343680131 /nfs/dbraw/zinc/68/01/31/343680131.db2.gz ULPXYMPLORGHAU-UHFFFAOYSA-N 0 2 248.307 2.076 10 0 BEAELN O=C([O-])c1ccc2c(c1)[nH+]c1n2CC[C@H](F)C1 ZINC000409424297 343817193 /nfs/dbraw/zinc/81/71/93/343817193.db2.gz XYIRDEVSSMFVOY-QMMMGPOBSA-N 0 2 234.230 2.019 10 0 BEAELN CC(C)N1N=C(c2cccnc2)CC1=O ZINC000409437053 343842384 /nfs/dbraw/zinc/84/23/84/343842384.db2.gz DAWPETYHHDKVFH-UHFFFAOYSA-N 0 2 203.245 2.232 10 0 BEAELN CC(C)n1[nH]c(-c2cccnc2)cc1=O ZINC000409437053 343842386 /nfs/dbraw/zinc/84/23/86/343842386.db2.gz DAWPETYHHDKVFH-UHFFFAOYSA-N 0 2 203.245 2.232 10 0 BEAELN CCOC(=O)Cc1c(C#N)ccc(O)c1Cl ZINC000396143822 344617211 /nfs/dbraw/zinc/61/72/11/344617211.db2.gz BPGCXOCPTJEETC-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN CCc1c(S)ccc(CC(=O)OC)c1C#N ZINC000396151108 344623670 /nfs/dbraw/zinc/62/36/70/344623670.db2.gz BQHQFNYOVCHVKF-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCc1cc(C#N)c(CC(=O)OC)cc1S ZINC000396167949 344636648 /nfs/dbraw/zinc/63/66/48/344636648.db2.gz WQHNDIQHZMYBTR-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN O=C(NCC1CC1)c1ccc(S)cc1 ZINC000143996359 344694251 /nfs/dbraw/zinc/69/42/51/344694251.db2.gz ASQUWDXMPFKWIR-UHFFFAOYSA-N 0 2 207.298 2.115 10 0 BEAELN Cc1[nH+]c2c(cc1C(=O)[O-])CCCCC2 ZINC000145373807 345136526 /nfs/dbraw/zinc/13/65/26/345136526.db2.gz LGBSFPPFMSGZGX-UHFFFAOYSA-N 0 2 205.257 2.357 10 0 BEAELN C[C@@H](c1nccs1)[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000251293010 345492790 /nfs/dbraw/zinc/49/27/90/345492790.db2.gz WJWXTQLUJPBBNW-IUCAKERBSA-N 0 2 240.328 2.143 10 0 BEAELN C[C@@H](c1nccs1)[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000251293010 345492792 /nfs/dbraw/zinc/49/27/92/345492792.db2.gz WJWXTQLUJPBBNW-IUCAKERBSA-N 0 2 240.328 2.143 10 0 BEAELN COc1cc(F)c([C@@H](C#N)C(C)=O)c(F)c1 ZINC000113226771 345753513 /nfs/dbraw/zinc/75/35/13/345753513.db2.gz VCKTYXPOCYGHLN-QMMMGPOBSA-N 0 2 225.194 2.170 10 0 BEAELN COc1cc(F)c(C(C#N)C(C)=O)c(F)c1 ZINC000113226771 345753515 /nfs/dbraw/zinc/75/35/15/345753515.db2.gz VCKTYXPOCYGHLN-QMMMGPOBSA-N 0 2 225.194 2.170 10 0 BEAELN COc1cc(F)c([C@H](C#N)C(C)=O)c(F)c1 ZINC000113226772 345753634 /nfs/dbraw/zinc/75/36/34/345753634.db2.gz VCKTYXPOCYGHLN-MRVPVSSYSA-N 0 2 225.194 2.170 10 0 BEAELN COc1cc(F)c(C(C#N)C(C)=O)c(F)c1 ZINC000113226772 345753637 /nfs/dbraw/zinc/75/36/37/345753637.db2.gz VCKTYXPOCYGHLN-MRVPVSSYSA-N 0 2 225.194 2.170 10 0 BEAELN O=C(NC1CCC1)c1cccc(S)c1 ZINC000236697168 346293453 /nfs/dbraw/zinc/29/34/53/346293453.db2.gz QIWDPIHMXHDDOK-UHFFFAOYSA-N 0 2 207.298 2.258 10 0 BEAELN Cc1c(N)c[nH+]cc1-c1ccc(C(=O)[O-])cc1 ZINC000725240726 537976657 /nfs/dbraw/zinc/97/66/57/537976657.db2.gz JUZWPHYJCGTECR-UHFFFAOYSA-N 0 2 228.251 2.337 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cncc(C(F)F)c1 ZINC000675054827 537978271 /nfs/dbraw/zinc/97/82/71/537978271.db2.gz URKLVZGAVMKNHM-UHFFFAOYSA-N 0 2 239.225 2.434 10 0 BEAELN CC1=NN(C)C(=O)C1c1cncc(C(F)F)c1 ZINC000675054827 537978275 /nfs/dbraw/zinc/97/82/75/537978275.db2.gz URKLVZGAVMKNHM-UHFFFAOYSA-N 0 2 239.225 2.434 10 0 BEAELN C[C@]1(C2N=NC(=S)O2)CCCS1 ZINC000162602977 346530004 /nfs/dbraw/zinc/53/00/04/346530004.db2.gz QVHLVVJMSXPMCG-SSDOTTSWSA-N 0 2 202.304 2.101 10 0 BEAELN C[C@]1(c2n[nH]c(=S)o2)CCCS1 ZINC000162602977 346530007 /nfs/dbraw/zinc/53/00/07/346530007.db2.gz QVHLVVJMSXPMCG-SSDOTTSWSA-N 0 2 202.304 2.101 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1c(F)cccc1F ZINC000675055316 537989501 /nfs/dbraw/zinc/98/95/01/537989501.db2.gz ZUZJOQBOWJYEJC-UHFFFAOYSA-N 0 2 224.210 2.379 10 0 BEAELN Cc1ccccc1-c1c[nH+]c(N)c(C(=O)[O-])c1 ZINC000065347044 179237227 /nfs/dbraw/zinc/23/72/27/179237227.db2.gz RSTXDQMYUFUURQ-UHFFFAOYSA-N 0 2 228.251 2.337 10 0 BEAELN Cc1ccccc1[C@@H]1[NH2+][C@H](C(=O)[O-])CCS1 ZINC000037737127 179331256 /nfs/dbraw/zinc/33/12/56/179331256.db2.gz RLCDKHUEMGFAKR-WDEREUQCSA-N 0 2 237.324 2.173 10 0 BEAELN CCc1ccc(C(O)=CC(=O)COC)s1 ZINC000132378495 538013119 /nfs/dbraw/zinc/01/31/19/538013119.db2.gz GRLMRJXWTPDFAO-UHFFFAOYSA-N 0 2 226.297 2.099 10 0 BEAELN Nc1cccc([N@@H+]2CCCC[C@H]2CC(=O)[O-])c1 ZINC000616576988 349109466 /nfs/dbraw/zinc/10/94/66/349109466.db2.gz RMSUNOBIRAJJGE-LBPRGKRZSA-N 0 2 234.299 2.102 10 0 BEAELN Nc1cccc([N@H+]2CCCC[C@H]2CC(=O)[O-])c1 ZINC000616576988 349109470 /nfs/dbraw/zinc/10/94/70/349109470.db2.gz RMSUNOBIRAJJGE-LBPRGKRZSA-N 0 2 234.299 2.102 10 0 BEAELN Cc1[nH+]c2c(cccc2C(=O)[O-])n1C1CC1 ZINC000083254274 180062167 /nfs/dbraw/zinc/06/21/67/180062167.db2.gz NKWZCOJJWMOWTB-UHFFFAOYSA-N 0 2 216.240 2.378 10 0 BEAELN Cc1[nH]c2ccc([C@H](C)C(=O)[O-])cc2[nH+]1 ZINC000045808977 180085333 /nfs/dbraw/zinc/08/53/33/180085333.db2.gz KMKHIZRNJYAUKF-LURJTMIESA-N 0 2 204.229 2.059 10 0 BEAELN Cc1[nH]c2cc([C@H](C)C(=O)[O-])ccc2[nH+]1 ZINC000045808977 180085334 /nfs/dbraw/zinc/08/53/34/180085334.db2.gz KMKHIZRNJYAUKF-LURJTMIESA-N 0 2 204.229 2.059 10 0 BEAELN CC(=O)C=C([O-])c1ccc(-c2[nH]cc[nH+]2)cc1 ZINC000100721729 191063643 /nfs/dbraw/zinc/06/36/43/191063643.db2.gz YFWUPDXLKBRCSJ-UHFFFAOYSA-N 0 2 228.251 2.239 10 0 BEAELN CN(c1cccc(C(=O)[O-])[nH+]1)C(C)(C)C ZINC000306681591 350838326 /nfs/dbraw/zinc/83/83/26/350838326.db2.gz OJVJQSFWTZHKBY-UHFFFAOYSA-N 0 2 208.261 2.015 10 0 BEAELN O=C([O-])N1CCCCC[C@@H]1c1c[nH+]c[nH]1 ZINC000616621141 350977958 /nfs/dbraw/zinc/97/79/58/350977958.db2.gz CGMNRLSNOWNBCV-SECBINFHSA-N 0 2 209.249 2.005 10 0 BEAELN O=C([O-])N1CCCCC[C@@H]1c1c[nH]c[nH+]1 ZINC000616621141 350977959 /nfs/dbraw/zinc/97/79/59/350977959.db2.gz CGMNRLSNOWNBCV-SECBINFHSA-N 0 2 209.249 2.005 10 0 BEAELN Nc1ccc(-c2cccc(F)c2)c(C(=O)[O-])[nH+]1 ZINC000047206523 355365198 /nfs/dbraw/zinc/36/51/98/355365198.db2.gz XFWWIOWLDKUFGS-UHFFFAOYSA-N 0 2 232.214 2.168 10 0 BEAELN CCc1[nH+]c2c(cc1C(=O)[O-])CCCC2 ZINC000166636692 355734079 /nfs/dbraw/zinc/73/40/79/355734079.db2.gz OHKMNLBRKVWGTJ-UHFFFAOYSA-N 0 2 205.257 2.221 10 0 BEAELN C[C@@H]1CCC[C@@H]1Cn1c[nH+]c(C(=O)[O-])c1 ZINC000300767810 360469586 /nfs/dbraw/zinc/46/95/86/360469586.db2.gz YSDYYAJMYCWVRK-RKDXNWHRSA-N 0 2 208.261 2.018 10 0 BEAELN Cc1ccc([C@@H](C)NC(=O)C(F)(F)F)o1 ZINC000070267000 361502291 /nfs/dbraw/zinc/50/22/91/361502291.db2.gz ZKHINIVTCUZCQJ-ZCFIWIBFSA-N 0 2 221.178 2.328 10 0 BEAELN Nc1cc(C(=O)[O-])[nH+]c2c(Cl)cccc12 ZINC000040176310 373115276 /nfs/dbraw/zinc/11/52/76/373115276.db2.gz KREIOUBGILEUIN-UHFFFAOYSA-N 0 2 222.631 2.169 10 0 BEAELN C[C@H](Cn1cc[nH+]c1-c1ccccc1)C(=O)[O-] ZINC000040228284 373124700 /nfs/dbraw/zinc/12/47/00/373124700.db2.gz XMYVKOSCTDIDGS-SNVBAGLBSA-N 0 2 230.267 2.271 10 0 BEAELN O=c1ccc2c(O)cc3occc3c2o1 ZINC000014557924 183001457 /nfs/dbraw/zinc/00/14/57/183001457.db2.gz OOWBIFOFDYBTAE-UHFFFAOYSA-N 0 2 202.165 2.245 10 0 in-vitro BEAELN Cc1ccc(C)c(Cn2c[nH+]c(C(=O)[O-])c2)c1 ZINC000071534605 383872356 /nfs/dbraw/zinc/87/23/56/383872356.db2.gz CALYPRQDYNPBCF-UHFFFAOYSA-N 0 2 230.267 2.246 10 0 BEAELN O=C([O-])c1c[nH]c(Cc2ccc(Cl)cc2)[nH+]1 ZINC000051170591 384658717 /nfs/dbraw/zinc/65/87/17/384658717.db2.gz WSOKBZGFRNTESX-UHFFFAOYSA-N 0 2 236.658 2.352 10 0 BEAELN O=C(C=C(O)c1ccccc1)N1CCCCC1 ZINC000032228804 385137154 /nfs/dbraw/zinc/13/71/54/385137154.db2.gz WYONJHQETBNPEB-UHFFFAOYSA-N 0 2 231.295 2.272 10 0 BEAELN CO[C@@H](C)c1nsc(N[C@H](C)C(C)C)n1 ZINC000336688626 385173842 /nfs/dbraw/zinc/17/38/42/385173842.db2.gz LVQXOYHHEHRALQ-SFYZADRCSA-N 0 2 229.349 2.124 10 0 BEAELN CNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000106454306 385509018 /nfs/dbraw/zinc/50/90/18/385509018.db2.gz LIEVACGGKOPDLH-UHFFFAOYSA-N 0 2 220.055 2.059 10 0 BEAELN Cc1nc(=N[C@H](C)c2csc(C)n2)s[nH]1 ZINC000336754919 386525981 /nfs/dbraw/zinc/52/59/81/386525981.db2.gz IQSFKRSDOKXTPV-RXMQYKEDSA-N 0 2 240.357 2.206 10 0 BEAELN Cc1sccc1[C@H]1[NH2+][C@H](C(=O)[O-])CCS1 ZINC000307469504 386677895 /nfs/dbraw/zinc/67/78/95/386677895.db2.gz UCSPIEYEBNJAAD-IUCAKERBSA-N 0 2 243.353 2.235 10 0 BEAELN O=C([O-])c1[nH+]c(-c2ccncc2)c2ccccn21 ZINC000536957267 387170689 /nfs/dbraw/zinc/17/06/89/387170689.db2.gz BXARIJOHGMGKGX-UHFFFAOYSA-N 0 2 239.234 2.095 10 0 BEAELN CC(=O)c1cc(C=O)c(O)cc1C(F)F ZINC000575669854 387331179 /nfs/dbraw/zinc/33/11/79/387331179.db2.gz QGHIPQWHDNTYAT-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN CCOC(=O)c1cc(F)cc(O)c1Cl ZINC000575699759 387403210 /nfs/dbraw/zinc/40/32/10/387403210.db2.gz CQMCFGKUEXFDNV-UHFFFAOYSA-N 0 2 218.611 2.361 10 0 BEAELN Cc1ccc([C@H](C)[NH2+]Cc2c[nH]nn2)c(C)c1 ZINC000296348355 388422940 /nfs/dbraw/zinc/42/29/40/388422940.db2.gz QWLWTCONFAMPCB-NSHDSACASA-N 0 2 230.315 2.272 10 0 BEAELN CC(C)(C)CNc1[nH+]cccc1C(=O)[O-] ZINC000040494929 410877048 /nfs/dbraw/zinc/87/70/48/410877048.db2.gz WZWRNQGHUQWPFB-UHFFFAOYSA-N 0 2 208.261 2.238 10 0 BEAELN CC(C)[C@@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000020304784 167386970 /nfs/dbraw/zinc/38/69/70/167386970.db2.gz NCGORCDMCVGPDX-MRVPVSSYSA-N 0 2 208.261 2.236 10 0 BEAELN CCOC(=O)C=C(O)c1cc2ccccc2[nH]1 ZINC000008700382 170197158 /nfs/dbraw/zinc/19/71/58/170197158.db2.gz OLBXRMZOUKRCOM-UHFFFAOYSA-N 0 2 231.251 2.304 10 0 BEAELN CCOC(=O)C1=C(O)c2c(cccc2OC)CC1 ZINC000091351854 170282391 /nfs/dbraw/zinc/28/23/91/170282391.db2.gz FRMMDUPXMDMGDG-JTQLQIEISA-N 0 2 248.278 2.003 10 0 BEAELN C[C@@H](C(=O)[O-])c1cc(N)[nH+]c2ccccc21 ZINC000606303102 411874451 /nfs/dbraw/zinc/87/44/51/411874451.db2.gz NYYFIZPUGUKWIT-SSDOTTSWSA-N 0 2 216.240 2.005 10 0 BEAELN CCc1[nH+]c2cc(C)c(C)cc2n1CC(=O)[O-] ZINC000051848221 172010814 /nfs/dbraw/zinc/01/08/14/172010814.db2.gz PGCPYBGZBZAGEW-UHFFFAOYSA-N 0 2 232.283 2.300 10 0 BEAELN COc1ccc(C(O)=CC(=O)C(C)C)cc1 ZINC000049817769 175052837 /nfs/dbraw/zinc/05/28/37/175052837.db2.gz IDGXTRFXJKMYMT-UHFFFAOYSA-N 0 2 220.268 2.493 10 0 BEAELN O=C([O-])c1c[nH+]cn1-c1ccc(Cl)cc1F ZINC000498050476 226330132 /nfs/dbraw/zinc/33/01/32/226330132.db2.gz CHUNAWRHSSWQFF-UHFFFAOYSA-N 0 2 240.621 2.363 10 0 BEAELN CCC[C@H]1C[C@H]1Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000233433072 487717315 /nfs/dbraw/zinc/71/73/15/487717315.db2.gz GKSDOWQBYJVKQW-WCBMZHEXSA-N 0 2 220.272 2.380 10 0 BEAELN Cc1cnc([C@H](C)Nc2ccc(C(=O)[O-])c[nH+]2)o1 ZINC000231746391 487474462 /nfs/dbraw/zinc/47/44/62/487474462.db2.gz HZXYBJAEGDLOQQ-QMMMGPOBSA-N 0 2 247.254 2.249 10 0 BEAELN CC[C@@H](C(=O)[O-])[N@H+](C)Cc1nc(C)sc1C ZINC000692475552 954700200 /nfs/dbraw/zinc/70/02/00/954700200.db2.gz NXZHIGIHLJTIMG-JTQLQIEISA-N 0 2 242.344 2.055 10 0 BEAELN CC[C@@H](C(=O)[O-])[N@@H+](C)Cc1nc(C)sc1C ZINC000692475552 954700211 /nfs/dbraw/zinc/70/02/11/954700211.db2.gz NXZHIGIHLJTIMG-JTQLQIEISA-N 0 2 242.344 2.055 10 0 BEAELN Cc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C)s1 ZINC000049685199 178243296 /nfs/dbraw/zinc/24/32/96/178243296.db2.gz YHNLLIYMAFLXHO-RKDXNWHRSA-N 0 2 243.353 2.153 10 0 BEAELN Cc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)cc1 ZINC000065347062 178328740 /nfs/dbraw/zinc/32/87/40/178328740.db2.gz JODFDYJBLILBMM-UHFFFAOYSA-N 0 2 228.251 2.337 10 0 BEAELN Cc1ccc(-c2n[nH]c(=S)o2)c(C)n1 ZINC000055330989 178331022 /nfs/dbraw/zinc/33/10/22/178331022.db2.gz XWWPEUBXVOHCBF-UHFFFAOYSA-N 0 2 207.258 2.411 10 0 BEAELN CSc1nc(=S)[nH]c2[nH]nc(C)c21 ZINC000005891681 342771311 /nfs/dbraw/zinc/77/13/11/342771311.db2.gz WCWHUSGSYQLCIV-UHFFFAOYSA-N 0 2 212.303 2.046 10 0 BEAELN CC(C)(C(=O)[O-])[C@@H]1CCC[C@H](C(F)(F)F)[NH2+]1 ZINC000584880031 343080428 /nfs/dbraw/zinc/08/04/28/343080428.db2.gz GAMVXVPTIGEJHW-NKWVEPMBSA-N 0 2 239.237 2.170 10 0 BEAELN O=C([O-])c1cn(Cc2ccc(Cl)s2)c[nH+]1 ZINC000236477712 343795671 /nfs/dbraw/zinc/79/56/71/343795671.db2.gz CPSJHLAEFWICDZ-UHFFFAOYSA-N 0 2 242.687 2.345 10 0 BEAELN CCOC(=O)Cc1ccc(C#N)c(C)c1S ZINC000396154749 344626546 /nfs/dbraw/zinc/62/65/46/344626546.db2.gz PTARABDOKQXHSR-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN C[C@@H]1C[C@@H]1NC(=O)c1cccc(S)c1 ZINC000235295507 344875658 /nfs/dbraw/zinc/87/56/58/344875658.db2.gz CEPDUJGEVFRVHG-XCBNKYQSSA-N 0 2 207.298 2.114 10 0 BEAELN O=c1c(Br)coc2cc(O)ccc12 ZINC000011847615 345030243 /nfs/dbraw/zinc/03/02/43/345030243.db2.gz WPVPYVCVVLXTDJ-UHFFFAOYSA-N 0 2 241.040 2.261 10 0 BEAELN CCOC(=O)[C@H](C#N)CC(=O)c1ccccc1F ZINC000096304374 346108551 /nfs/dbraw/zinc/10/85/51/346108551.db2.gz SJBDFRUXIUOGMY-VIFPVBQESA-N 0 2 249.241 2.101 10 0 BEAELN CCOC(=O)[C@@H](C#N)CC(=O)c1ccccc1C ZINC000096304337 346108567 /nfs/dbraw/zinc/10/85/67/346108567.db2.gz WMMCEWZIGFVUKE-LLVKDONJSA-N 0 2 245.278 2.271 10 0 BEAELN C[NH2+]O[C@@]1(CC(=O)[O-])C[C@@H](C)CC(C)(C)C1 ZINC000675052587 537964350 /nfs/dbraw/zinc/96/43/50/537964350.db2.gz BRNZZBXSMVNRMZ-JOYOIKCWSA-N 0 2 229.320 2.197 10 0 BEAELN Cc1cccc(C)c1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000083365026 179050019 /nfs/dbraw/zinc/05/00/19/179050019.db2.gz HCHXSQSHJFHOBT-GXSJLCMTSA-N 0 2 237.324 2.092 10 0 BEAELN Cc1cccc(C)c1[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000083365029 179050765 /nfs/dbraw/zinc/05/07/65/179050765.db2.gz HCHXSQSHJFHOBT-KOLCDFICSA-N 0 2 237.324 2.092 10 0 BEAELN Cc1cccc2c(O[C@@H](C)C(=O)[O-])cc[nH+]c12 ZINC000045928250 179212090 /nfs/dbraw/zinc/21/20/90/179212090.db2.gz TWJCSGGDUQOUNG-VIFPVBQESA-N 0 2 231.251 2.395 10 0 BEAELN Cc1cccc2c(O[C@H](C)C(=O)[O-])cc[nH+]c12 ZINC000045928253 179212542 /nfs/dbraw/zinc/21/25/42/179212542.db2.gz TWJCSGGDUQOUNG-SECBINFHSA-N 0 2 231.251 2.395 10 0 BEAELN CCCc1nc2cc(C(F)F)cc(O)n2n1 ZINC000725243184 537991417 /nfs/dbraw/zinc/99/14/17/537991417.db2.gz OBEKZHLNQYSXJS-UHFFFAOYSA-N 0 2 227.214 2.325 10 0 BEAELN Cc1nc(NCc2ccccc2)cc(C(=O)[O-])[nH+]1 ZINC000071557157 180019938 /nfs/dbraw/zinc/01/99/38/180019938.db2.gz QBSYAFXTPRQTDD-UHFFFAOYSA-N 0 2 243.266 2.095 10 0 BEAELN CO[C@@H](C)C(=O)C=C(O)c1csc(C)c1 ZINC000725257167 538062229 /nfs/dbraw/zinc/06/22/29/538062229.db2.gz JREYSOPNNRVUJA-QMMMGPOBSA-N 0 2 226.297 2.233 10 0 BEAELN C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1ccncc1 ZINC000035694030 358457014 /nfs/dbraw/zinc/45/70/14/358457014.db2.gz YMKBAHUJSUURFX-VIFPVBQESA-N 0 2 243.266 2.348 10 0 BEAELN Cc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CCS2)cs1 ZINC000306678372 350832591 /nfs/dbraw/zinc/83/25/91/350832591.db2.gz HQWXQDURFFYZLU-RKDXNWHRSA-N 0 2 243.353 2.235 10 0 BEAELN C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1cccnc1 ZINC000035692416 358461201 /nfs/dbraw/zinc/46/12/01/358461201.db2.gz COQDCEBTJWWMCO-VIFPVBQESA-N 0 2 243.266 2.348 10 0 BEAELN CC(=O)c1ccc(F)c(O)c1Br ZINC000306974503 351395452 /nfs/dbraw/zinc/39/54/52/351395452.db2.gz MKRVTMLXBBYQAP-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN CCCc1ccc(C(O)=CC(=O)OC)cc1 ZINC000041233837 188322806 /nfs/dbraw/zinc/32/28/06/188322806.db2.gz MRNWTIBFQZKWMI-UHFFFAOYSA-N 0 2 220.268 2.385 10 0 BEAELN Cc1cc(N(C(C)C)C(C)C)nc(C(=O)[O-])[nH+]1 ZINC000675073392 538504917 /nfs/dbraw/zinc/50/49/17/538504917.db2.gz ONQVGWPJMCQVQR-UHFFFAOYSA-N 0 2 237.303 2.106 10 0 BEAELN CC(C)N(C)c1cc2c(CC(=O)[O-])c[nH]c2c[nH+]1 ZINC000675075614 538509461 /nfs/dbraw/zinc/50/94/61/538509461.db2.gz SGQKOPFRRBYGKW-UHFFFAOYSA-N 0 2 247.298 2.035 10 0 BEAELN CCCCC(=O)Cc1cccc2nn[nH]c21 ZINC000584612954 358277125 /nfs/dbraw/zinc/27/71/25/358277125.db2.gz YFOYDMRKQFTRQT-UHFFFAOYSA-N 0 2 217.272 2.260 10 0 BEAELN CCOc1cc(C(=O)[O-])[nH+]c2c1CCCC2 ZINC000584629988 358298948 /nfs/dbraw/zinc/29/89/48/358298948.db2.gz DPHOMVZBCRFUAZ-UHFFFAOYSA-N 0 2 221.256 2.057 10 0 BEAELN O=C([O-])c1cccc2[nH+]cn(C3CC3)c21 ZINC000083254326 541454988 /nfs/dbraw/zinc/45/49/88/541454988.db2.gz YIROOBSHQKGLES-UHFFFAOYSA-N 0 2 202.213 2.069 10 0 BEAELN CC(C)[C@@H](C)NC(=O)c1cc(F)c(O)c(F)c1 ZINC000176952137 541501856 /nfs/dbraw/zinc/50/18/56/541501856.db2.gz SRUFSSDYZBAMIU-SSDOTTSWSA-N 0 2 243.253 2.445 10 0 BEAELN O=C([O-])c1cc(C(F)(F)F)cn2cc[nH+]c12 ZINC000149548077 368394397 /nfs/dbraw/zinc/39/43/97/368394397.db2.gz MCFIXPHJVWQMAF-UHFFFAOYSA-N 0 2 230.145 2.051 10 0 BEAELN Cc1cc(=O)oc2c(F)c(O)c(F)cc12 ZINC000002572348 368849652 /nfs/dbraw/zinc/84/96/52/368849652.db2.gz LLENVBUPWUQAGL-UHFFFAOYSA-N 0 2 212.151 2.085 10 0 in-vitro BEAELN Nc1[nH+]cc(-c2ccc(F)cc2)cc1C(=O)[O-] ZINC000047206513 181795643 /nfs/dbraw/zinc/79/56/43/181795643.db2.gz SEUSIZDGFYDMFT-UHFFFAOYSA-N 0 2 232.214 2.168 10 0 BEAELN Nc1[nH+]cc(-c2cccs2)cc1C(=O)[O-] ZINC000065347022 181797368 /nfs/dbraw/zinc/79/73/68/181797368.db2.gz CXGSSSKJFATWPZ-UHFFFAOYSA-N 0 2 220.253 2.091 10 0 BEAELN O=C(N[C@H]1CCCCC1(F)F)C(F)(F)F ZINC000307487015 372124681 /nfs/dbraw/zinc/12/46/81/372124681.db2.gz CDSDPKNPTDYZTP-YFKPBYRVSA-N 0 2 231.164 2.243 10 0 BEAELN CCCN(c1ccc([NH3+])cc1C(=O)[O-])C1CC1 ZINC000058014047 169182675 /nfs/dbraw/zinc/18/26/75/169182675.db2.gz GZQHSBUSVBNSLD-UHFFFAOYSA-N 0 2 234.299 2.346 10 0 BEAELN O=c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]o1 ZINC000037926834 183307435 /nfs/dbraw/zinc/30/74/35/183307435.db2.gz YNRMZOFHEVGFDH-UHFFFAOYSA-N 0 2 246.144 2.341 10 0 BEAELN Cc1cc(C(F)(F)F)c(C(=O)[O-])c(C)[nH+]1 ZINC000084235354 384853301 /nfs/dbraw/zinc/85/33/01/384853301.db2.gz XQMCRKOAMCPODT-UHFFFAOYSA-N 0 2 219.162 2.415 10 0 BEAELN O=C([O-])CCc1c[nH+]c2ccc(Cl)cn12 ZINC000031973074 385114237 /nfs/dbraw/zinc/11/42/37/385114237.db2.gz ONTLFXWAJILYAZ-UHFFFAOYSA-N 0 2 224.647 2.005 10 0 BEAELN C[C@H]1CC[C@H]1c1[nH][nH]c(=O)c1Br ZINC000575601207 387361246 /nfs/dbraw/zinc/36/12/46/387361246.db2.gz OQHFOYJAAPKUSK-CRCLSJGQSA-N 0 2 231.093 2.391 10 0 BEAELN CC(C)(C)Cc1[nH][nH]c(=O)c1Br ZINC000575601001 387362429 /nfs/dbraw/zinc/36/24/29/387362429.db2.gz CWXQZGLTAAMKER-UHFFFAOYSA-N 0 2 233.109 2.466 10 0 BEAELN CCc1ccc(CCNC(=O)[C@H](C)COC)cc1 ZINC000123426698 388732488 /nfs/dbraw/zinc/73/24/88/388732488.db2.gz QQYRVYKYBPAUON-GFCCVEGCSA-N 0 2 249.354 2.190 10 0 BEAELN CC(C)[C@@H](C)N(C)c1[nH+]cccc1C(=O)[O-] ZINC000036788134 167371243 /nfs/dbraw/zinc/37/12/43/167371243.db2.gz BIVZIKAMJLSUDH-SECBINFHSA-N 0 2 222.288 2.261 10 0 BEAELN CC1=NN(Cc2cccc(C)c2)C(=O)C1 ZINC000110459638 411098888 /nfs/dbraw/zinc/09/88/88/411098888.db2.gz URNPHDBSICXTEZ-UHFFFAOYSA-N 0 2 202.257 2.103 10 0 BEAELN CCC(=O)C=C(O)c1ccc2c(c1)OCCO2 ZINC000020375492 168198733 /nfs/dbraw/zinc/19/87/33/168198733.db2.gz PQMVKQBRUMQOJX-UHFFFAOYSA-N 0 2 234.251 2.010 10 0 BEAELN CCn1c(C)[nH+]c2ccc(C(=O)[O-])cc21 ZINC000082532075 172138306 /nfs/dbraw/zinc/13/83/06/172138306.db2.gz FMISOMUANAPSPR-UHFFFAOYSA-N 0 2 204.229 2.063 10 0 BEAELN CCn1cc(C(=O)O)c(=O)c2c(C)cc(C)cc21 ZINC000053994863 172156726 /nfs/dbraw/zinc/15/67/26/172156726.db2.gz HZHMHSXUIVTBJE-UHFFFAOYSA-N 0 2 245.278 2.336 10 0 BEAELN COc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)cc1 ZINC000065347350 175036083 /nfs/dbraw/zinc/03/60/83/175036083.db2.gz JBBOOXSRKAHMGW-UHFFFAOYSA-N 0 2 244.250 2.038 10 0 BEAELN C[C@@H](Cn1c[nH+]c2cc(F)c(F)cc21)C(=O)[O-] ZINC000035757014 175784927 /nfs/dbraw/zinc/78/49/27/175784927.db2.gz JIRBYDJRGWLKQX-LURJTMIESA-N 0 2 240.209 2.035 10 0 BEAELN C[C@H]1C[C@@H]1NC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184369391 177347864 /nfs/dbraw/zinc/34/78/64/177347864.db2.gz QRDRADLAJDUNDP-CDUCUWFYSA-N 0 2 243.665 2.323 10 0 BEAELN C[C@H]1C[C@H]1NC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184369426 177384563 /nfs/dbraw/zinc/38/45/63/177384563.db2.gz QRDRADLAJDUNDP-SSDLBLMSSA-N 0 2 243.665 2.323 10 0 BEAELN CO[C@H](C)C(=O)C(C)=C(O)c1ccsc1 ZINC000725256951 538061160 /nfs/dbraw/zinc/06/11/60/538061160.db2.gz CCRUEDGQWOTBOU-JGVFFNPUSA-N 0 2 226.297 2.171 10 0 BEAELN CC(C)c1cn2cc(C(=O)[O-])ccc2[nH+]1 ZINC000049646741 643155414 /nfs/dbraw/zinc/15/54/14/643155414.db2.gz XXKRACIGDQHDIL-UHFFFAOYSA-N 0 2 204.229 2.156 10 0 BEAELN CC[C@@H]1CCCN1c1ccc(C(=O)[O-])c[nH+]1 ZINC000037915265 712787010 /nfs/dbraw/zinc/78/70/10/712787010.db2.gz WEPAYFWKSVYUQE-SNVBAGLBSA-N 0 2 220.272 2.159 10 0 BEAELN CC(F)(F)C[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000697645378 954830877 /nfs/dbraw/zinc/83/08/77/954830877.db2.gz FATCHFXAKFXNEL-UHFFFAOYSA-N 0 2 229.226 2.130 10 0 BEAELN O=C([O-])[C@@H]([NH2+]Cc1cnsc1)c1ccccc1 ZINC000687230650 968877241 /nfs/dbraw/zinc/87/72/41/968877241.db2.gz RJUQAPHHCRVCIV-NSHDSACASA-N 0 2 248.307 2.059 10 0 BEAELN CC(C)(CSCCCn1cc[nH+]c1)C(=O)[O-] ZINC000700344086 976949891 /nfs/dbraw/zinc/94/98/91/976949891.db2.gz LGUBMXDJYRGQRP-UHFFFAOYSA-N 0 2 242.344 2.117 10 0 BEAELN Cc1cc2[nH]c([C@H]3C[C@@H]3C(=O)[O-])[nH+]c2cc1C ZINC000051847829 178303688 /nfs/dbraw/zinc/30/36/88/178303688.db2.gz VCTCMEZTZVRRAG-IUCAKERBSA-N 0 2 230.267 2.368 10 0 BEAELN Cc1ccc(-c2ccc(N)[nH+]c2C(=O)[O-])cc1 ZINC000065355585 178325672 /nfs/dbraw/zinc/32/56/72/178325672.db2.gz PFXSWFYHTQAHLV-UHFFFAOYSA-N 0 2 228.251 2.337 10 0 BEAELN CCOC(=O)C=C(O)c1cccc(C)c1C ZINC000382708124 361974765 /nfs/dbraw/zinc/97/47/65/361974765.db2.gz VNCGYMBNHCQUPX-UHFFFAOYSA-N 0 2 220.268 2.439 10 0 BEAELN C[C@@H](Nc1ccc2ccccc2[nH+]1)C(=O)[O-] ZINC000035407330 342888750 /nfs/dbraw/zinc/88/87/50/342888750.db2.gz HOBACDWMUXDSHY-MRVPVSSYSA-N 0 2 216.240 2.120 10 0 BEAELN C[C@H](Nc1ccc2ccccc2[nH+]1)C(=O)[O-] ZINC000035407327 342888821 /nfs/dbraw/zinc/88/88/21/342888821.db2.gz HOBACDWMUXDSHY-QMMMGPOBSA-N 0 2 216.240 2.120 10 0 BEAELN CCOC(=O)c1cc(Cl)c(O)cc1C#N ZINC000396145796 344618987 /nfs/dbraw/zinc/61/89/87/344618987.db2.gz UIKIIOFARKAAEV-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)Cc1cc(C#N)cc(S)c1C ZINC000396150094 344623242 /nfs/dbraw/zinc/62/32/42/344623242.db2.gz JNTWPRSEEVJFKG-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCc1cc(CC(=O)OC)c(C#N)cc1S ZINC000396150112 344623504 /nfs/dbraw/zinc/62/35/04/344623504.db2.gz AKJHHHIHRHEVFU-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCOC(=O)Cc1ccc(S)c(C)c1C#N ZINC000396161254 344633722 /nfs/dbraw/zinc/63/37/22/344633722.db2.gz ZDLIZLYPLHPRII-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN Cc1c(Cl)ccc2c(=O)[nH]c(=S)[nH]c12 ZINC000166597639 344936720 /nfs/dbraw/zinc/93/67/20/344936720.db2.gz NGGDAQYXSSOHLU-UHFFFAOYSA-N 0 2 226.688 2.174 10 0 BEAELN CCc1[nH+]c2c(cc1C(=O)[O-])CC[C@@H]2C ZINC000166634212 344947777 /nfs/dbraw/zinc/94/77/77/344947777.db2.gz UBGHDBZTSDDTTK-ZETCQYMHSA-N 0 2 205.257 2.392 10 0 BEAELN Cc1cccc(C)c1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000083365027 179050698 /nfs/dbraw/zinc/05/06/98/179050698.db2.gz HCHXSQSHJFHOBT-ONGXEEELSA-N 0 2 237.324 2.092 10 0 BEAELN COC(=O)c1ccc(O)c(Cl)c1Cl ZINC000149437725 346504147 /nfs/dbraw/zinc/50/41/47/346504147.db2.gz JKUMRRWTUNVWJP-UHFFFAOYSA-N 0 2 221.039 2.486 10 0 BEAELN Cc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1C ZINC000043304884 179205125 /nfs/dbraw/zinc/20/51/25/179205125.db2.gz BJGQKXLKCVXMMU-MNOVXSKESA-N 0 2 237.324 2.092 10 0 BEAELN Oc1cc(C(F)F)cc2nc(C3CC3)nn21 ZINC000725243220 537991812 /nfs/dbraw/zinc/99/18/12/537991812.db2.gz QICZZMHAGOVOOK-UHFFFAOYSA-N 0 2 225.198 2.250 10 0 BEAELN CO[C@H](C)C(=O)C=C(O)c1csc(C)c1 ZINC000725257166 538062264 /nfs/dbraw/zinc/06/22/64/538062264.db2.gz JREYSOPNNRVUJA-MRVPVSSYSA-N 0 2 226.297 2.233 10 0 BEAELN Cc1nc(N[C@H](C(=O)[O-])c2ccccc2)cc[nH+]1 ZINC000054935335 180204717 /nfs/dbraw/zinc/20/47/17/180204717.db2.gz WGQUBJBWWVFFHD-LBPRGKRZSA-N 0 2 243.266 2.023 10 0 BEAELN O=C(C=C(O)c1cccc(F)c1)C1CC1 ZINC000109262105 538091584 /nfs/dbraw/zinc/09/15/84/538091584.db2.gz DNUNFNOQLJHXGR-UHFFFAOYSA-N 0 2 206.216 2.378 10 0 BEAELN O=C([O-])N1CCCC[C@H](Nc2cccc[nH+]2)C1 ZINC000616629040 351099612 /nfs/dbraw/zinc/09/96/12/351099612.db2.gz NRKSWBRDHGTNJQ-JTQLQIEISA-N 0 2 235.287 2.026 10 0 BEAELN O=C([O-])N1c2ccccc2NC[C@H]1c1[nH]cc[nH+]1 ZINC000616686052 351255904 /nfs/dbraw/zinc/25/59/04/351255904.db2.gz HMNHIWKNKMPPPH-JTQLQIEISA-N 0 2 244.254 2.061 10 0 BEAELN CC(=O)Nc1cccc(C(=O)N[C@H]2C[C@H]2C)c1C ZINC000188432671 187486401 /nfs/dbraw/zinc/48/64/01/187486401.db2.gz XJYCZAJIELQBNO-OQPBUACISA-N 0 2 246.310 2.092 10 0 BEAELN CC(=O)c1ccc(O)c(F)c1Br ZINC000307207923 351609519 /nfs/dbraw/zinc/60/95/19/351609519.db2.gz JSXCJKHHFRECII-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN C[C@]1(c2nc(=S)o[nH]2)CCCS1 ZINC000307267564 351814120 /nfs/dbraw/zinc/81/41/20/351814120.db2.gz IYFATFUKIGVJFX-SSDOTTSWSA-N 0 2 202.304 2.101 10 0 BEAELN CC(=O)[C@H]1c2ccccc2N(C)C1=S ZINC000100956172 188149992 /nfs/dbraw/zinc/14/99/92/188149992.db2.gz DPCFTAHMQKZTBS-JTQLQIEISA-N 0 2 205.282 2.136 10 0 BEAELN FC1(F)CC[C@@H](C2N=NC(=S)O2)C1 ZINC000300987725 363260967 /nfs/dbraw/zinc/26/09/67/363260967.db2.gz LHKGJRGDXTZIFS-SCSAIBSYSA-N 0 2 206.217 2.261 10 0 BEAELN FC1(F)CC[C@@H](c2n[nH]c(=S)o2)C1 ZINC000300987725 363260968 /nfs/dbraw/zinc/26/09/68/363260968.db2.gz LHKGJRGDXTZIFS-SCSAIBSYSA-N 0 2 206.217 2.261 10 0 BEAELN CC(F)(F)C(C)(C)c1n[nH]c(=S)o1 ZINC000405940794 355418534 /nfs/dbraw/zinc/41/85/34/355418534.db2.gz YVFKKDQJEYKREC-UHFFFAOYSA-N 0 2 208.233 2.291 10 0 BEAELN CCC(=O)C1=C(O)c2cc(C)ccc2C1 ZINC000129385844 538575195 /nfs/dbraw/zinc/57/51/95/538575195.db2.gz JOWRUMKHVNBTCI-NSHDSACASA-N 0 2 202.253 2.329 10 0 BEAELN C[C@@H]1C[C@@H]1C(=O)C=C(O)c1ccccc1 ZINC000321422307 538870313 /nfs/dbraw/zinc/87/03/13/538870313.db2.gz IYDHCXASXFRXRS-KOLCDFICSA-N 0 2 202.253 2.485 10 0 BEAELN CN(C)Nc1nnc(-c2ccccc2)s1 ZINC000073823294 357929448 /nfs/dbraw/zinc/92/94/48/357929448.db2.gz QYXHQMDMTRYEBU-UHFFFAOYSA-N 0 2 220.301 2.094 10 0 BEAELN O=c1nc(C(F)F)[nH]c2sccc21 ZINC000306489571 360180979 /nfs/dbraw/zinc/18/09/79/360180979.db2.gz WTXJEXFMXZUGDP-UHFFFAOYSA-N 0 2 202.185 2.335 10 0 BEAELN O=C([O-])N1c2ccccc2NC[C@@H]1c1c[nH+]c[nH]1 ZINC000616690699 369113313 /nfs/dbraw/zinc/11/33/13/369113313.db2.gz DPCRSAJBCNMIJE-LLVKDONJSA-N 0 2 244.254 2.061 10 0 BEAELN O=C([O-])N1c2ccccc2NC[C@@H]1c1c[nH]c[nH+]1 ZINC000616690699 369113318 /nfs/dbraw/zinc/11/33/18/369113318.db2.gz DPCRSAJBCNMIJE-LLVKDONJSA-N 0 2 244.254 2.061 10 0 BEAELN O=C(N[C@@H]1CCCCC1(F)F)C(F)(F)F ZINC000307487009 372125394 /nfs/dbraw/zinc/12/53/94/372125394.db2.gz CDSDPKNPTDYZTP-RXMQYKEDSA-N 0 2 231.164 2.243 10 0 BEAELN [O-]c1c2[nH+]c[nH]c2ccc1Br ZINC000238710817 183253052 /nfs/dbraw/zinc/25/30/52/183253052.db2.gz HIDLWOGXDXIVRJ-UHFFFAOYSA-N 0 2 213.034 2.031 10 0 BEAELN Oc1c2nc[nH]c2ccc1Br ZINC000238710817 183253054 /nfs/dbraw/zinc/25/30/54/183253054.db2.gz HIDLWOGXDXIVRJ-UHFFFAOYSA-N 0 2 213.034 2.031 10 0 BEAELN CCCN(CCC)c1ccc(C(=O)[O-])c[nH+]1 ZINC000022142680 169151831 /nfs/dbraw/zinc/15/18/31/169151831.db2.gz HZHCXUBHEMDETN-UHFFFAOYSA-N 0 2 222.288 2.406 10 0 BEAELN O=C([O-])/C=C/c1c[nH+]c2cc(Cl)ccn12 ZINC000074376938 384282514 /nfs/dbraw/zinc/28/25/14/384282514.db2.gz PDGHQLVIWPOQTR-OWOJBTEDSA-N 0 2 222.631 2.086 10 0 BEAELN O=C([O-])[C@@H]1CCCCN1c1[nH]c2ccccc2[nH+]1 ZINC000095077923 384355688 /nfs/dbraw/zinc/35/56/88/384355688.db2.gz GLFADZYZJDOYIC-NSHDSACASA-N 0 2 245.282 2.006 10 0 BEAELN O=c1[nH]nc(C=Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000575602161 385264158 /nfs/dbraw/zinc/26/41/58/385264158.db2.gz HKQXWHVVXDJFNZ-ZZXKWVIFSA-N 0 2 249.657 2.107 10 0 BEAELN Cc1sccc1[C@@H]1[NH2+][C@H](C(=O)[O-])CCS1 ZINC000307469503 386678021 /nfs/dbraw/zinc/67/80/21/386678021.db2.gz UCSPIEYEBNJAAD-DTWKUNHWSA-N 0 2 243.353 2.235 10 0 BEAELN COC(=O)C=C(O)c1cccc(OC(C)C)c1 ZINC000575357521 386731538 /nfs/dbraw/zinc/73/15/38/386731538.db2.gz PPOSOLSMIAOUGA-UHFFFAOYSA-N 0 2 236.267 2.220 10 0 BEAELN O=c1[nH]nc(C=Cc2cccc(Cl)c2)c(=O)[nH]1 ZINC000575603057 387373751 /nfs/dbraw/zinc/37/37/51/387373751.db2.gz ZXOUCJYNRVUAPV-SNAWJCMRSA-N 0 2 249.657 2.107 10 0 BEAELN CC(=O)c1cc(O)cc(C(F)F)c1C=O ZINC000575669944 387332990 /nfs/dbraw/zinc/33/29/90/387332990.db2.gz TUJOBLRPPHERHT-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN CC(=O)c1cc(O)c(C(F)F)cc1C#N ZINC000575642577 387844940 /nfs/dbraw/zinc/84/49/40/387844940.db2.gz DRQGCETZIQWJPF-UHFFFAOYSA-N 0 2 211.167 2.404 10 0 BEAELN C=Cc1ccc(C(O)=CC(=O)OC)cc1 ZINC000382711349 388275590 /nfs/dbraw/zinc/27/55/90/388275590.db2.gz YXHUUMKPACITFN-UHFFFAOYSA-N 0 2 204.225 2.075 10 0 BEAELN CCC[C@@H](Nc1cc[nH+]c(C(C)C)n1)C(=O)[O-] ZINC000263551374 135359426 /nfs/dbraw/zinc/35/94/26/135359426.db2.gz LBUZWIICTKLQPA-SECBINFHSA-N 0 2 237.303 2.265 10 0 BEAELN C[C@H](NC(=O)c1c(O)cc(F)cc1F)C1CC1 ZINC000049446684 411234057 /nfs/dbraw/zinc/23/40/57/411234057.db2.gz VYTSTDVGKZYXAE-LURJTMIESA-N 0 2 241.237 2.199 10 0 BEAELN CC(C)[C@@H](C)NC(=O)c1c(O)cc(F)cc1F ZINC000049446328 411234211 /nfs/dbraw/zinc/23/42/11/411234211.db2.gz IYHIHCKDHHENRQ-SSDOTTSWSA-N 0 2 243.253 2.445 10 0 BEAELN CCOC(=O)C1=C(O)c2c(cccc2OC)CC1 ZINC000091351853 170259345 /nfs/dbraw/zinc/25/93/45/170259345.db2.gz FRMMDUPXMDMGDG-SNVBAGLBSA-N 0 2 248.278 2.003 10 0 BEAELN CCOC(=O)C1=C(O)c2ccsc2CC1 ZINC000061326302 170259358 /nfs/dbraw/zinc/25/93/58/170259358.db2.gz VOPPHDMLTAQJMA-MRVPVSSYSA-N 0 2 224.281 2.056 10 0 BEAELN CC[C@H](C)CNc1cccc(C(=O)[O-])[nH+]1 ZINC000054475388 171289107 /nfs/dbraw/zinc/28/91/07/171289107.db2.gz YJANGHDEQJWQTK-QMMMGPOBSA-N 0 2 208.261 2.238 10 0 BEAELN CC[C@H](C)N(C)c1cc[nH+]c(C(=O)[O-])c1 ZINC000037110721 171309891 /nfs/dbraw/zinc/30/98/91/171309891.db2.gz JPTPEUCLMDBZJG-QMMMGPOBSA-N 0 2 208.261 2.015 10 0 BEAELN Cc1cnc([C@@H](C)Nc2ccc(C(=O)[O-])c[nH+]2)o1 ZINC000231746389 487473899 /nfs/dbraw/zinc/47/38/99/487473899.db2.gz HZXYBJAEGDLOQQ-MRVPVSSYSA-N 0 2 247.254 2.249 10 0 BEAELN CC[C@H](C)C(=O)C=C(O)c1cccnc1 ZINC000308788494 566300051 /nfs/dbraw/zinc/30/00/51/566300051.db2.gz BCDLBZOQKDPSLY-VIFPVBQESA-N 0 2 205.257 2.270 10 0 BEAELN CC1(C)C[C@]23[C@@H]4COC(=O)[C@H]2CC[C@H]1[C@@H]3CC4=O ZINC000004098173 560195390 /nfs/dbraw/zinc/19/53/90/560195390.db2.gz BBIDMUQZCCGABN-UXSWQMMLSA-N 0 2 248.322 2.191 10 0 biogenic,in-vitro BEAELN Cc1cc(O)c(Br)cc1C=O ZINC000211879815 583997004 /nfs/dbraw/zinc/99/70/04/583997004.db2.gz VYRWMNHVRAOAJZ-UHFFFAOYSA-N 0 2 215.046 2.276 10 0 BEAELN O=C([O-])c1ccc2[nH+]c(C3CCC3)cn2c1 ZINC000221665259 592437150 /nfs/dbraw/zinc/43/71/50/592437150.db2.gz JDBVHQMITKDODI-UHFFFAOYSA-N 0 2 216.240 2.300 10 0 BEAELN Cc1nc([C@@H](C)NC(=O)C(F)(F)F)cs1 ZINC000170524760 640899537 /nfs/dbraw/zinc/89/95/37/640899537.db2.gz OMYUTYAWESPNOE-SCSAIBSYSA-N 0 2 238.234 2.191 10 0 BEAELN C[C@H]1C[C@H]1Nc1c2ccccc2[nH+]nc1C(=O)[O-] ZINC000081667668 643247031 /nfs/dbraw/zinc/24/70/31/643247031.db2.gz FVMFWXYSLXZTCL-OIBJUYFYSA-N 0 2 243.266 2.148 10 0 BEAELN Cc1nc(C[N@@H+](CC(=O)[O-])C(C)C)c(C)s1 ZINC000692473698 954699721 /nfs/dbraw/zinc/69/97/21/954699721.db2.gz KRBDUKXOEWUJEL-UHFFFAOYSA-N 0 2 242.344 2.055 10 0 BEAELN Cc1nc(C[N@H+](CC(=O)[O-])C(C)C)c(C)s1 ZINC000692473698 954699724 /nfs/dbraw/zinc/69/97/24/954699724.db2.gz KRBDUKXOEWUJEL-UHFFFAOYSA-N 0 2 242.344 2.055 10 0 BEAELN CC(F)(F)C[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000697647341 954830283 /nfs/dbraw/zinc/83/02/83/954830283.db2.gz PGSSHQVXNCIYJE-UHFFFAOYSA-N 0 2 229.226 2.130 10 0 BEAELN CCCC[C@H]([NH2+]CC(F)(F)CC)C(=O)[O-] ZINC000697615027 976853377 /nfs/dbraw/zinc/85/33/77/976853377.db2.gz ASLBJZURBQUEPE-QMMMGPOBSA-N 0 2 223.263 2.265 10 0 BEAELN CC1=NN(c2ccc3ccccc3n2)C(=O)C1 ZINC000196220549 398235400 /nfs/dbraw/zinc/23/54/00/398235400.db2.gz ROQNCXRNBQVJRD-UHFFFAOYSA-N 0 2 225.251 2.347 10 0 BEAELN Cc1cc(=O)n(-c2ccc3ccccc3n2)[nH]1 ZINC000196220549 398235403 /nfs/dbraw/zinc/23/54/03/398235403.db2.gz ROQNCXRNBQVJRD-UHFFFAOYSA-N 0 2 225.251 2.347 10 0 BEAELN Cc1ccc(-c2nc(=S)c(N)n[nH]2)cc1 ZINC000196245968 178333455 /nfs/dbraw/zinc/33/34/55/178333455.db2.gz NECSEVRREMSKIY-UHFFFAOYSA-N 0 2 218.285 2.092 10 0 BEAELN Nc1cc(C(=O)[O-])[nH+]c2ccc(Cl)cc12 ZINC000040176305 342957783 /nfs/dbraw/zinc/95/77/83/342957783.db2.gz JQHCGFKAHQTMID-UHFFFAOYSA-N 0 2 222.631 2.169 10 0 BEAELN O=C([O-])c1cn(C/C=C/c2ccccc2)c[nH+]1 ZINC000409423180 343814800 /nfs/dbraw/zinc/81/48/00/343814800.db2.gz LULLYRULDYAMOB-QPJJXVBHSA-N 0 2 228.251 2.295 10 0 BEAELN C/C=C\CNC(=O)c1ccc(S)cc1 ZINC000384849599 344178923 /nfs/dbraw/zinc/17/89/23/344178923.db2.gz BGGJUMRRKKZVRX-IHWYPQMZSA-N 0 2 207.298 2.281 10 0 BEAELN CCOC(=O)Cc1c(O)c(Cl)ccc1C#N ZINC000396157907 344629026 /nfs/dbraw/zinc/62/90/26/344629026.db2.gz ZRYPLOZWZHGTRH-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN Cc1cccc(-c2ccc(N)[nH+]c2C(=O)[O-])c1 ZINC000065355583 178993103 /nfs/dbraw/zinc/99/31/03/178993103.db2.gz ZJNITAFVBLBKLN-UHFFFAOYSA-N 0 2 228.251 2.337 10 0 BEAELN S=c1nc(CCc2ccccc2)[nH]o1 ZINC000061881172 346176692 /nfs/dbraw/zinc/17/66/92/346176692.db2.gz ASNKYVLXSCWECJ-UHFFFAOYSA-N 0 2 206.270 2.144 10 0 BEAELN CC(=O)C1=C(O)c2ccccc2CCC1 ZINC000034216899 346226773 /nfs/dbraw/zinc/22/67/73/346226773.db2.gz WTGIJSFSNZSBKS-NSHDSACASA-N 0 2 202.253 2.411 10 0 BEAELN O=C(NCC1CC1)c1cccc(S)c1 ZINC000236697809 346293390 /nfs/dbraw/zinc/29/33/90/346293390.db2.gz OZHZWGYOYKESSN-UHFFFAOYSA-N 0 2 207.298 2.115 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cccnc1Cl ZINC000675054850 537977041 /nfs/dbraw/zinc/97/70/41/537977041.db2.gz VCGZOJRNGVKMRG-UHFFFAOYSA-N 0 2 223.663 2.150 10 0 BEAELN Cc1ccccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000037737129 179331533 /nfs/dbraw/zinc/33/15/33/179331533.db2.gz RLCDKHUEMGFAKR-GHMZBOCLSA-N 0 2 237.324 2.173 10 0 BEAELN CCCn1c(=O)oc2cc(S)ccc21 ZINC000051364192 348562641 /nfs/dbraw/zinc/56/26/41/348562641.db2.gz BLQMGNINBNGZCM-UHFFFAOYSA-N 0 2 209.270 2.293 10 0 BEAELN CC(=NN)c1cc(Cl)cc(Cl)c1O ZINC000257351087 349397586 /nfs/dbraw/zinc/39/75/86/349397586.db2.gz CASVZNKXIBRZOU-UHFFFAOYSA-N 0 2 219.071 2.382 10 0 BEAELN Cc1n[nH]c(NC(=O)C[C@H](C)C(C)(C)C)n1 ZINC000108810236 180006346 /nfs/dbraw/zinc/00/63/46/180006346.db2.gz KVDFFFNAEGOPGC-ZETCQYMHSA-N 0 2 224.308 2.124 10 0 BEAELN Cc1[nH]c(CNc2cc(C(=O)[O-])ccc2F)c[nH+]1 ZINC000054822040 180160358 /nfs/dbraw/zinc/16/03/58/180160358.db2.gz QGGXYVCSYMAVOB-UHFFFAOYSA-N 0 2 249.245 2.168 10 0 BEAELN Cc1[nH]cc(CNc2cc(C(=O)[O-])ccc2F)[nH+]1 ZINC000054822040 180160360 /nfs/dbraw/zinc/16/03/60/180160360.db2.gz QGGXYVCSYMAVOB-UHFFFAOYSA-N 0 2 249.245 2.168 10 0 BEAELN Cc1ncc(CNc2cccc(C(=O)[O-])[nH+]2)s1 ZINC000051043827 180161155 /nfs/dbraw/zinc/16/11/55/180161155.db2.gz CSERMFZITOSUOV-UHFFFAOYSA-N 0 2 249.295 2.157 10 0 BEAELN CSc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000037926812 350291819 /nfs/dbraw/zinc/29/18/19/350291819.db2.gz OEQSCMPQUWGAAM-UHFFFAOYSA-N 0 2 208.242 2.164 10 0 BEAELN O=C(C1=C(O)c2ccccc2C1)C1CC1 ZINC000109262177 538091539 /nfs/dbraw/zinc/09/15/39/538091539.db2.gz OYRUONBEMDWCSR-NSHDSACASA-N 0 2 200.237 2.021 10 0 BEAELN Cn1[nH]c(=S)sc1=NCc1ccccc1 ZINC000012416503 350617247 /nfs/dbraw/zinc/61/72/47/350617247.db2.gz OEFRFEJBTZCUGH-LUAWRHEFSA-N 0 2 237.353 2.245 10 0 BEAELN O=C([O-])N1CCC[C@@H](Nc2cccc[nH+]2)CC1 ZINC000616631503 351105154 /nfs/dbraw/zinc/10/51/54/351105154.db2.gz XTOOGEMNTQLXFQ-SNVBAGLBSA-N 0 2 235.287 2.026 10 0 BEAELN O=C([O-])N1CCCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000616622753 351084928 /nfs/dbraw/zinc/08/49/28/351084928.db2.gz QNZVWSSFOQQSPS-MRVPVSSYSA-N 0 2 209.249 2.005 10 0 BEAELN CC(C)[N@@H+]1CCCCC[C@@H]1c1nc[nH]n1 ZINC000616622651 351085249 /nfs/dbraw/zinc/08/52/49/351085249.db2.gz HGOALQIIIDJFPU-SNVBAGLBSA-N 0 2 208.309 2.130 10 0 BEAELN CC(C)[N@H+]1CCCCC[C@@H]1c1nc[nH]n1 ZINC000616622651 351085251 /nfs/dbraw/zinc/08/52/51/351085251.db2.gz HGOALQIIIDJFPU-SNVBAGLBSA-N 0 2 208.309 2.130 10 0 BEAELN O=C([O-])N1C[C@H](c2c[nH+]c[nH]2)Cc2ccccc21 ZINC000616672198 351235420 /nfs/dbraw/zinc/23/54/20/351235420.db2.gz ZJSWPNKZPXNDPK-SNVBAGLBSA-N 0 2 243.266 2.234 10 0 BEAELN O=C([O-])N1C[C@H](c2c[nH]c[nH+]2)Cc2ccccc21 ZINC000616672198 351235425 /nfs/dbraw/zinc/23/54/25/351235425.db2.gz ZJSWPNKZPXNDPK-SNVBAGLBSA-N 0 2 243.266 2.234 10 0 BEAELN O=C([O-])N1CC[C@H](c2[nH]cc[nH+]2)c2ccccc21 ZINC000616676265 351241036 /nfs/dbraw/zinc/24/10/36/351241036.db2.gz XJSXNMAKMFOVSH-JTQLQIEISA-N 0 2 243.266 2.430 10 0 BEAELN O=C([O-])N1CCc2ccccc2[C@H]1c1[nH]cc[nH+]1 ZINC000616680465 351248009 /nfs/dbraw/zinc/24/80/09/351248009.db2.gz VGLCBOVLRMYNGH-NSHDSACASA-N 0 2 243.266 2.035 10 0 BEAELN O=C([O-])N1C[C@@H](c2[nH]cc[nH+]2)Nc2ccccc21 ZINC000616686894 351257774 /nfs/dbraw/zinc/25/77/74/351257774.db2.gz UQTHJXAWZWOIHO-VIFPVBQESA-N 0 2 244.254 2.061 10 0 BEAELN FC1(F)CCC[C@@H]1c1n[nH]c(=S)o1 ZINC000307227042 351675838 /nfs/dbraw/zinc/67/58/38/351675838.db2.gz CJUFSHPEQVXCKL-SCSAIBSYSA-N 0 2 206.217 2.261 10 0 BEAELN CC(C)[C@H](Nc1ccc([NH+](C)C)cc1)C(=O)[O-] ZINC000057527888 188127858 /nfs/dbraw/zinc/12/78/58/188127858.db2.gz KDDGTZOLCIPBJZ-LBPRGKRZSA-N 0 2 236.315 2.274 10 0 BEAELN CC1=NN(C(C)(C)C)C(=O)C1Br ZINC000122769821 538115493 /nfs/dbraw/zinc/11/54/93/538115493.db2.gz XBUQLHDXFMHENO-UHFFFAOYSA-N 0 2 233.109 2.415 10 0 BEAELN C[NH2+]OC1(CC(=O)[O-])CCC(C(C)C)CC1 ZINC000675055651 538476339 /nfs/dbraw/zinc/47/63/39/538476339.db2.gz WCJBEFQYVPEZDF-UHFFFAOYSA-N 0 2 229.320 2.197 10 0 BEAELN CCCN(CCC)c1cc(C)[nH+]c(C(=O)[O-])n1 ZINC000675073090 538504834 /nfs/dbraw/zinc/50/48/34/538504834.db2.gz LAMYAFOPVREHGO-UHFFFAOYSA-N 0 2 237.303 2.110 10 0 BEAELN Cc1cc(N2[C@@H](C)CCC[C@@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675073398 538505831 /nfs/dbraw/zinc/50/58/31/538505831.db2.gz OQNLWKLAELKPRR-UWVGGRQHSA-N 0 2 249.314 2.251 10 0 BEAELN Cc1cc(N2CCC[C@H](C)[C@@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675074076 538506879 /nfs/dbraw/zinc/50/68/79/538506879.db2.gz XHEDUNZHAJKXQI-WPRPVWTQSA-N 0 2 249.314 2.108 10 0 BEAELN CC1(C(=O)C=C(O)c2cccnc2)CC1 ZINC000087364743 538566103 /nfs/dbraw/zinc/56/61/03/538566103.db2.gz MSSBQMDQAVQRGF-UHFFFAOYSA-N 0 2 203.241 2.024 10 0 BEAELN CC1(C(=O)C=C(O)c2ccncc2)CC1 ZINC000087364767 538567126 /nfs/dbraw/zinc/56/71/26/538567126.db2.gz AFSZVAGMNGNLQR-UHFFFAOYSA-N 0 2 203.241 2.024 10 0 BEAELN CC(C)n1cc(C(=O)O)c(=O)c2cccc(F)c21 ZINC000026507971 357159345 /nfs/dbraw/zinc/15/93/45/357159345.db2.gz XQYOTUPLWUFYPD-UHFFFAOYSA-N 0 2 249.241 2.420 10 0 BEAELN CCOC(=O)C=C(O)c1cccc2ncccc21 ZINC000584645601 358330875 /nfs/dbraw/zinc/33/08/75/358330875.db2.gz KVCPDIQGBFZAQZ-UHFFFAOYSA-N 0 2 243.262 2.371 10 0 BEAELN CC[C@@H](C)C(=O)C=C(O)c1ccncc1 ZINC000308807268 541329308 /nfs/dbraw/zinc/32/93/08/541329308.db2.gz PDHUHVSUGFZUTI-SECBINFHSA-N 0 2 205.257 2.270 10 0 BEAELN CC[C@H](C)C(=O)C=C(O)c1ccncc1 ZINC000308807269 541329353 /nfs/dbraw/zinc/32/93/53/541329353.db2.gz PDHUHVSUGFZUTI-VIFPVBQESA-N 0 2 205.257 2.270 10 0 BEAELN CCCc1c(O)c2cc(OC)ccc2[nH]c1=O ZINC000038327624 368326687 /nfs/dbraw/zinc/32/66/87/368326687.db2.gz XCJHCJZAFNQBLX-UHFFFAOYSA-N 0 2 233.267 2.195 10 0 BEAELN CCOC(=O)[C@H](C#N)CC(=O)c1cccc(C)c1 ZINC000115354478 368944911 /nfs/dbraw/zinc/94/49/11/368944911.db2.gz ZWBNBQSNPSXVPE-LBPRGKRZSA-N 0 2 245.278 2.271 10 0 BEAELN O=C([O-])c1cc(NC(=O)C[C@H]2C=CCC2)cc[nH+]1 ZINC000104332267 182024802 /nfs/dbraw/zinc/02/48/02/182024802.db2.gz JZDUGZZTBQXSGT-VIFPVBQESA-N 0 2 246.266 2.075 10 0 BEAELN CC(C)Cn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000070460633 374143804 /nfs/dbraw/zinc/14/38/04/374143804.db2.gz AGVOCHRSGBELDN-UHFFFAOYSA-N 0 2 245.278 2.356 10 0 BEAELN O=C1C2C(=NN1c1ccccc1)C1CCN2CC1 ZINC000100904535 183255697 /nfs/dbraw/zinc/25/56/97/183255697.db2.gz DDRVOWBIJUVZBP-UHFFFAOYSA-N 0 2 241.294 2.275 10 0 BEAELN O=Cc1ccc(CCCOC(=O)O)cc1 ZINC000095934449 384413399 /nfs/dbraw/zinc/41/33/99/384413399.db2.gz OWROFCDCJHVFLK-UHFFFAOYSA-N 0 2 208.213 2.126 10 0 BEAELN CC(=O)c1cc(C=O)cc(C(F)F)c1O ZINC000575670174 384458069 /nfs/dbraw/zinc/45/80/69/384458069.db2.gz WPZYBZOWVHKSRQ-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN CC(C)CCc1[nH][nH]c(=O)c1Br ZINC000575601013 387361667 /nfs/dbraw/zinc/36/16/67/387361667.db2.gz FKFHZKJHCBJRAO-UHFFFAOYSA-N 0 2 233.109 2.466 10 0 BEAELN CCC[C@H](Nc1cc[nH+]c(C(C)C)n1)C(=O)[O-] ZINC000263551375 135359715 /nfs/dbraw/zinc/35/97/15/135359715.db2.gz LBUZWIICTKLQPA-VIFPVBQESA-N 0 2 237.303 2.265 10 0 BEAELN Cn1c(C(=O)[O-])c[nH+]c1-c1ccccc1Cl ZINC000077604660 398005760 /nfs/dbraw/zinc/00/57/60/398005760.db2.gz MICBAMZHLJABQG-UHFFFAOYSA-N 0 2 236.658 2.439 10 0 BEAELN CCC1=NN(Cc2cccc(C)c2)C(=O)C1 ZINC000109223645 411149647 /nfs/dbraw/zinc/14/96/47/411149647.db2.gz OEZDGELPFIPBFH-UHFFFAOYSA-N 0 2 216.284 2.493 10 0 BEAELN CCOC(=O)c1c[nH]c2cc(C)ccc2c1=O ZINC000037593764 170290042 /nfs/dbraw/zinc/29/00/42/170290042.db2.gz OZOMNKPYBWQMAH-UHFFFAOYSA-N 0 2 231.251 2.013 10 0 BEAELN C[C@H](C(=O)[O-])c1cc(N)[nH+]c2ccccc21 ZINC000606303103 411916961 /nfs/dbraw/zinc/91/69/61/411916961.db2.gz NYYFIZPUGUKWIT-ZETCQYMHSA-N 0 2 216.240 2.005 10 0 BEAELN CCn1nc(C)c(C(O)=CC(=O)C2CC2)c1C ZINC000104076939 172241937 /nfs/dbraw/zinc/24/19/37/172241937.db2.gz JUTURYCERJXEOA-UHFFFAOYSA-N 0 2 234.299 2.072 10 0 BEAELN COc1ccc(C(O)=CC(=O)C2CC2)cc1 ZINC000104489124 175052722 /nfs/dbraw/zinc/05/27/22/175052722.db2.gz INHKLYPLZLCAMI-UHFFFAOYSA-N 0 2 218.252 2.247 10 0 BEAELN COc1ccc2c(c1)C(O)=C(C(C)=O)CC2 ZINC000021987557 175206766 /nfs/dbraw/zinc/20/67/66/175206766.db2.gz SAJWIABLBUJYFM-LLVKDONJSA-N 0 2 218.252 2.029 10 0 BEAELN Cc1c(OCC(F)(F)F)cc[nH+]c1C(=O)[O-] ZINC000503909921 226336851 /nfs/dbraw/zinc/33/68/51/226336851.db2.gz YLKUTUTZEVWHAV-UHFFFAOYSA-N 0 2 235.161 2.029 10 0 BEAELN Cc1cnc([C@@H](C)Nc2[nH+]cccc2C(=O)[O-])o1 ZINC000231746489 487474322 /nfs/dbraw/zinc/47/43/22/487474322.db2.gz VEYCTQGHNYPCMM-MRVPVSSYSA-N 0 2 247.254 2.249 10 0 BEAELN Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1 ZINC000103537568 560052295 /nfs/dbraw/zinc/05/22/95/560052295.db2.gz KEFMUJJCHGSTPO-UHFFFAOYSA-N 0 2 224.256 2.273 10 0 biogenic,in-vitro BEAELN CC(C)[C@H](C(=O)[O-])c1cn2c([nH+]1)CCCC2 ZINC000083037973 644397719 /nfs/dbraw/zinc/39/77/19/644397719.db2.gz VLAXNGFXQCDZFI-NSHDSACASA-N 0 2 222.288 2.044 10 0 BEAELN CC(=O)c1cc(F)cc(O)c1Br ZINC000307391652 398157841 /nfs/dbraw/zinc/15/78/41/398157841.db2.gz WRWWRYCNVINZRI-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN Cc1cc2oc(=O)cc(O)c2c(C)c1C ZINC000200259882 178307514 /nfs/dbraw/zinc/30/75/14/178307514.db2.gz SKASSVARNXDRMC-UHFFFAOYSA-N 0 2 204.225 2.424 10 0 BEAELN C#CCC(C(C)=O)=C(O)c1ccccc1 ZINC000138353513 342824353 /nfs/dbraw/zinc/82/43/53/342824353.db2.gz FNVBIXJOSRCZCW-GFCCVEGCSA-N 0 2 200.237 2.098 10 0 BEAELN CCCC1NC(c2cncs2)=NC1=O ZINC000233403423 342861667 /nfs/dbraw/zinc/86/16/67/342861667.db2.gz TXPDSSWKOGZZSL-UHFFFAOYSA-N 0 2 209.274 2.191 10 0 BEAELN CCOC(=O)C=C(O)c1c(C)cccc1C ZINC000167254834 343589537 /nfs/dbraw/zinc/58/95/37/343589537.db2.gz CITKFMGXFIZGBF-UHFFFAOYSA-N 0 2 220.268 2.439 10 0 BEAELN CCc1c(S)ccc(C#N)c1CC(=O)OC ZINC000396169312 344631003 /nfs/dbraw/zinc/63/10/03/344631003.db2.gz YQYQSEUVIYVYIS-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCOC(=O)Cc1c(C)c(S)ccc1C#N ZINC000396170289 344631041 /nfs/dbraw/zinc/63/10/41/344631041.db2.gz UYFDTUDKLLUPDN-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCc1c(C#N)cc(S)cc1CC(=O)OC ZINC000396170019 344631086 /nfs/dbraw/zinc/63/10/86/344631086.db2.gz ZZRUQVILTOXHNF-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCc1cc(S)cc(CC(=O)OC)c1C#N ZINC000396163239 344635081 /nfs/dbraw/zinc/63/50/81/344635081.db2.gz PRTCXSNLFKAFAA-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCc1cc(C#N)cc(S)c1CC(=O)OC ZINC000396167079 344636480 /nfs/dbraw/zinc/63/64/80/344636480.db2.gz VTLQABILOIGEAH-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CC1NC([C@H]2SCCS[C@@H]2C)=NC1=O ZINC000235632709 344960298 /nfs/dbraw/zinc/96/02/98/344960298.db2.gz UOCUQSCAUYMFNC-RQJHMYQMSA-N 0 2 230.358 2.333 10 0 BEAELN C[C@H]1SCCS[C@H]1C1=NC(=O)CN1 ZINC000235643747 344965374 /nfs/dbraw/zinc/96/53/74/344965374.db2.gz IJVZOKIGSWYJDU-IYSWYEEDSA-N 0 2 216.331 2.025 10 0 BEAELN Cc1c(OCC(C)C)cc[nH+]c1CCC(=O)[O-] ZINC000034564637 345832173 /nfs/dbraw/zinc/83/21/73/345832173.db2.gz XBAWJQDRZVHADG-UHFFFAOYSA-N 0 2 237.299 2.442 10 0 BEAELN Cc1[nH]c2ccc([C@@H](C)C(=O)[O-])cc2[nH+]1 ZINC000045808972 180083777 /nfs/dbraw/zinc/08/37/77/180083777.db2.gz KMKHIZRNJYAUKF-ZCFIWIBFSA-N 0 2 204.229 2.059 10 0 BEAELN Cc1[nH]c2cc([C@@H](C)C(=O)[O-])ccc2[nH+]1 ZINC000045808972 180083780 /nfs/dbraw/zinc/08/37/80/180083780.db2.gz KMKHIZRNJYAUKF-ZCFIWIBFSA-N 0 2 204.229 2.059 10 0 BEAELN Cc1[nH]cc(-c2ccc(C(=O)[O-])cc2)[nH+]1 ZINC000039105158 180121130 /nfs/dbraw/zinc/12/11/30/180121130.db2.gz WGONEFPNQAOFPQ-UHFFFAOYSA-N 0 2 202.213 2.083 10 0 BEAELN CC(C)(C)[S@](=O)CC(=O)c1ccccc1 ZINC000044139383 191069173 /nfs/dbraw/zinc/06/91/73/191069173.db2.gz JIEZAUAAJPHAJV-HNNXBMFYSA-N 0 2 224.325 2.417 10 0 BEAELN CC(C)(C)[S@](=O)C=C(O)c1ccccc1 ZINC000044139383 191069175 /nfs/dbraw/zinc/06/91/75/191069175.db2.gz JIEZAUAAJPHAJV-HNNXBMFYSA-N 0 2 224.325 2.417 10 0 BEAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1cccnc1 ZINC000035692418 358461234 /nfs/dbraw/zinc/46/12/34/358461234.db2.gz COQDCEBTJWWMCO-SECBINFHSA-N 0 2 243.266 2.348 10 0 BEAELN O=C([O-])N1C[C@H](c2[nH]cc[nH+]2)Nc2ccccc21 ZINC000616685822 351258834 /nfs/dbraw/zinc/25/88/34/351258834.db2.gz UQTHJXAWZWOIHO-SECBINFHSA-N 0 2 244.254 2.061 10 0 BEAELN S=c1nc(-c2ccncc2Cl)[nH]o1 ZINC000306968649 351387889 /nfs/dbraw/zinc/38/78/89/351387889.db2.gz HYKLKVPBJGIIBB-UHFFFAOYSA-N 0 2 213.649 2.074 10 0 BEAELN O=C1C=C(O)c2cccc3ccc(O)c1c32 ZINC000006666056 188161982 /nfs/dbraw/zinc/16/19/82/188161982.db2.gz MZTADYBFJDCRML-UHFFFAOYSA-N 0 2 212.204 2.315 10 0 BEAELN Cc1cc(N2CCC[C@@H](C)[C@@H]2C)nc(C(=O)[O-])[nH+]1 ZINC000675074072 538507176 /nfs/dbraw/zinc/50/71/76/538507176.db2.gz XHEDUNZHAJKXQI-SCZZXKLOSA-N 0 2 249.314 2.108 10 0 BEAELN CCCN(C)c1cc2c(CC(=O)[O-])c[nH]c2c[nH+]1 ZINC000675075507 538509229 /nfs/dbraw/zinc/50/92/29/538509229.db2.gz QHGZGERASSHIRZ-UHFFFAOYSA-N 0 2 247.298 2.036 10 0 BEAELN CCC(C)(CC)NS(=O)(=O)C(F)(F)F ZINC000584607190 358105746 /nfs/dbraw/zinc/10/57/46/358105746.db2.gz OJMIPCPZFNYIEH-UHFFFAOYSA-N 0 2 233.255 2.004 10 0 BEAELN C[NH+](C)[C@H](C(=O)[O-])c1ccsc1Cl ZINC000306240835 359420286 /nfs/dbraw/zinc/42/02/86/359420286.db2.gz RFDOSQLJDAQWJE-LURJTMIESA-N 0 2 219.693 2.089 10 0 BEAELN O=C([O-])[C@@H]1CS[C@@H](c2sccc2Cl)[NH2+]1 ZINC000306617142 361173112 /nfs/dbraw/zinc/17/31/12/361173112.db2.gz QAZFPKWPDVPSKV-FSPLSTOPSA-N 0 2 249.744 2.190 10 0 BEAELN C[C@H]1CCC[C@@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000300889005 541309678 /nfs/dbraw/zinc/30/96/78/541309678.db2.gz JRBRHDRRFOPFHY-DTWKUNHWSA-N 0 2 208.261 2.333 10 0 BEAELN C=Cc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000382681371 374256813 /nfs/dbraw/zinc/25/68/13/374256813.db2.gz BIUVQGURRYGWMT-UHFFFAOYSA-N 0 2 218.252 2.466 10 0 BEAELN CC(=O)c1cc(C(F)F)c(O)cc1C=O ZINC000575669680 384452564 /nfs/dbraw/zinc/45/25/64/384452564.db2.gz JJLUZHLUHUYQIH-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN CCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000171673246 384624497 /nfs/dbraw/zinc/62/44/97/384624497.db2.gz VGRNLCXOFAJESZ-UHFFFAOYSA-N 0 2 234.082 2.449 10 0 BEAELN CC1CC(c2[nH][nH]c(=O)c2Br)C1 ZINC000575601016 387361179 /nfs/dbraw/zinc/36/11/79/387361179.db2.gz FQTDQAUXGMCISQ-UHFFFAOYSA-N 0 2 231.093 2.391 10 0 BEAELN O=c1[nH][nH]c(C2CCC2)c1Br ZINC000575601124 387362547 /nfs/dbraw/zinc/36/25/47/387362547.db2.gz JFJXCUDZBQDXFF-UHFFFAOYSA-N 0 2 217.066 2.145 10 0 BEAELN O=Cc1cc(F)c(O)cc1C(F)(F)F ZINC000575702804 387399339 /nfs/dbraw/zinc/39/93/39/387399339.db2.gz HMWNQYBVBGHFPO-UHFFFAOYSA-N 0 2 208.110 2.363 10 0 BEAELN CCc1ccccc1OCc1n[nH]c(=S)o1 ZINC000064871905 387883031 /nfs/dbraw/zinc/88/30/31/387883031.db2.gz AKCYRLFMQVWUFP-UHFFFAOYSA-N 0 2 236.296 2.500 10 0 BEAELN Cc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CCS2)s1 ZINC000037737385 388609785 /nfs/dbraw/zinc/60/97/85/388609785.db2.gz NHTYKIGEQWMRQR-VXNVDRBHSA-N 0 2 243.353 2.235 10 0 BEAELN CCCC[C@H](Nc1cc(CC)[nH+]cn1)C(=O)[O-] ZINC000040764876 410889987 /nfs/dbraw/zinc/88/99/87/410889987.db2.gz BNGIURBMXLIGRF-JTQLQIEISA-N 0 2 237.303 2.094 10 0 BEAELN CC1CCC(c2[nH]cc(C(=O)[O-])[nH+]2)CC1 ZINC000051170682 168169131 /nfs/dbraw/zinc/16/91/31/168169131.db2.gz PEQODGCTAGBBTO-UHFFFAOYSA-N 0 2 208.261 2.402 10 0 BEAELN CCC(C)(C)Oc1cc[nH+]c(C(=O)[O-])c1 ZINC000036896312 168304830 /nfs/dbraw/zinc/30/48/30/168304830.db2.gz UHCPOTKTOPLBLE-UHFFFAOYSA-N 0 2 209.245 2.347 10 0 BEAELN C[C@H]1CCC[C@H](c2[nH]cc(C(=O)[O-])[nH+]2)C1 ZINC000051170658 177139345 /nfs/dbraw/zinc/13/93/45/177139345.db2.gz XNUUKZROEJYDEB-YUMQZZPRSA-N 0 2 208.261 2.402 10 0 BEAELN C[C@H]1C[C@@H]1NC(=O)c1cc(F)cc(Cl)c1O ZINC000131780865 177348324 /nfs/dbraw/zinc/34/83/24/177348324.db2.gz OGDGVALWHZZZKZ-CDUCUWFYSA-N 0 2 243.665 2.323 10 0 BEAELN COCCC(=O)C(C)=C(O)c1ccsc1 ZINC000382101888 582696416 /nfs/dbraw/zinc/69/64/16/582696416.db2.gz JGXYPHHMCWJHBM-QMMMGPOBSA-N 0 2 226.297 2.173 10 0 BEAELN CC[C@@H](C)C(=O)C=C(O)c1cccnc1 ZINC000308788491 566300031 /nfs/dbraw/zinc/30/00/31/566300031.db2.gz BCDLBZOQKDPSLY-SECBINFHSA-N 0 2 205.257 2.270 10 0 BEAELN O=C1CCCCC1=C(O)c1cccnc1 ZINC000105748054 582459833 /nfs/dbraw/zinc/45/98/33/582459833.db2.gz PIUVCKCIXRKVBO-SNVBAGLBSA-N 0 2 203.241 2.024 10 0 BEAELN C[C@@H]1C[C@H]1Nc1c2ccccc2[nH+]nc1C(=O)[O-] ZINC000081667665 643247013 /nfs/dbraw/zinc/24/70/13/643247013.db2.gz FVMFWXYSLXZTCL-GMSGAONNSA-N 0 2 243.266 2.148 10 0 BEAELN O=C([O-])c1ccc[nH+]c1N1C[C@@H]2CCCC[C@@H]21 ZINC000706797862 954956949 /nfs/dbraw/zinc/95/69/49/954956949.db2.gz VSUCHWQYXUQTFD-ONGXEEELSA-N 0 2 232.283 2.159 10 0 BEAELN C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)c1ccns1 ZINC000716015930 955126881 /nfs/dbraw/zinc/12/68/81/955126881.db2.gz NUIPISSNDMWRQV-ZETCQYMHSA-N 0 2 249.295 2.409 10 0 BEAELN Cc1[nH]c(CNc2ccc(C(=O)[O-])cc2)[nH+]c1C ZINC000709067053 977452270 /nfs/dbraw/zinc/45/22/70/977452270.db2.gz VZCJMPXVKCAREL-UHFFFAOYSA-N 0 2 245.282 2.337 10 0 BEAELN Cc1cc(O[C@H](C)C(=O)[O-])c2ccccc2[nH+]1 ZINC000045928169 178212862 /nfs/dbraw/zinc/21/28/62/178212862.db2.gz MHJOBMYFGWBQNO-SECBINFHSA-N 0 2 231.251 2.395 10 0 BEAELN Cc1cc2[nH]c([C@H]3C[C@H]3C(=O)[O-])[nH+]c2cc1C ZINC000051847833 178303653 /nfs/dbraw/zinc/30/36/53/178303653.db2.gz VCTCMEZTZVRRAG-DTWKUNHWSA-N 0 2 230.267 2.368 10 0 BEAELN O=C([O-])c1[nH+]cc(-c2cccc(F)c2)cc1O ZINC000149910839 342794492 /nfs/dbraw/zinc/79/44/92/342794492.db2.gz FBWHJIGMSQFREH-UHFFFAOYSA-N 0 2 233.198 2.292 10 0 BEAELN C#CCC(C(C)=O)=C(O)c1ccccc1 ZINC000138353621 342824395 /nfs/dbraw/zinc/82/43/95/342824395.db2.gz FNVBIXJOSRCZCW-LBPRGKRZSA-N 0 2 200.237 2.098 10 0 BEAELN Cc1csc(CNc2cc[nH+]c(C(=O)[O-])c2)n1 ZINC000049534947 539008960 /nfs/dbraw/zinc/00/89/60/539008960.db2.gz YNSKRDGKFODOAN-UHFFFAOYSA-N 0 2 249.295 2.157 10 0 BEAELN CC(C)Oc1ccc2occ(C(=O)O)c(=O)c2c1 ZINC000036449867 343002495 /nfs/dbraw/zinc/00/24/95/343002495.db2.gz UIVHNFMGCMGOAL-UHFFFAOYSA-N 0 2 248.234 2.278 10 0 BEAELN O=c1nc(-c2ccc(Cl)c(F)c2)[nH]o1 ZINC000043388998 343061653 /nfs/dbraw/zinc/06/16/53/343061653.db2.gz YSZSHYKVHVXNBL-UHFFFAOYSA-N 0 2 214.583 2.235 10 0 BEAELN Cc1cc(C(F)F)c(C(=O)[O-])c(C)[nH+]1 ZINC000238499307 343795874 /nfs/dbraw/zinc/79/58/74/343795874.db2.gz IWDBEQMEVLBTHZ-UHFFFAOYSA-N 0 2 201.172 2.334 10 0 BEAELN CCc1c(C#N)ccc(S)c1CC(=O)OC ZINC000396151991 344624651 /nfs/dbraw/zinc/62/46/51/344624651.db2.gz CNTHSIGSGITNNR-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCc1cc(S)cc(C#N)c1CC(=O)OC ZINC000396168672 344630565 /nfs/dbraw/zinc/63/05/65/344630565.db2.gz XSRQEFYGVAEXEB-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN C[C@@H]1SCCS[C@H]1C1=NC(=O)CN1 ZINC000235293279 344874867 /nfs/dbraw/zinc/87/48/67/344874867.db2.gz IJVZOKIGSWYJDU-CAHLUQPWSA-N 0 2 216.331 2.025 10 0 BEAELN CC1NC([C@@H]2SCCS[C@H]2C)=NC1=O ZINC000235293237 344874959 /nfs/dbraw/zinc/87/49/59/344874959.db2.gz UOCUQSCAUYMFNC-NKWVEPMBSA-N 0 2 230.358 2.333 10 0 BEAELN CCc1[nH+]c2c(cc1C(=O)[O-])CC[C@H]2C ZINC000166634118 344947783 /nfs/dbraw/zinc/94/77/83/344947783.db2.gz UBGHDBZTSDDTTK-SSDOTTSWSA-N 0 2 205.257 2.392 10 0 BEAELN CC1=NN(C)C(=O)C1c1ccc(C=O)c(F)c1 ZINC000675053581 537887153 /nfs/dbraw/zinc/88/71/53/537887153.db2.gz ILTVUAAVEGKQHQ-UHFFFAOYSA-N 0 2 234.230 2.053 10 0 BEAELN CCOC(=O)CC(C(C)=O)=C(O)c1ccccc1 ZINC000142384853 345863233 /nfs/dbraw/zinc/86/32/33/345863233.db2.gz FPGOVDUWMGHEIN-GFCCVEGCSA-N 0 2 248.278 2.028 10 0 BEAELN O=c1[nH]nc(-c2cc(Cl)sc2Cl)o1 ZINC000236075075 346188910 /nfs/dbraw/zinc/18/89/10/346188910.db2.gz HZGOHLDULHJYKQ-UHFFFAOYSA-N 0 2 237.067 2.398 10 0 BEAELN Oc1cc(C(F)(F)F)cc2nc(C3CC3)nn21 ZINC000725243098 537990994 /nfs/dbraw/zinc/99/09/94/537990994.db2.gz KKGBIGKWRNTSNL-UHFFFAOYSA-N 0 2 243.188 2.331 10 0 BEAELN Nc1[nH+]cccc1[C@@H]1CCCCCN1C(=O)[O-] ZINC000616622480 351086015 /nfs/dbraw/zinc/08/60/15/351086015.db2.gz DMYWXKCFUJHOBF-JTQLQIEISA-N 0 2 235.287 2.259 10 0 BEAELN O=C([O-])N1C[C@H](c2[nH]cc[nH+]2)Cc2ccccc21 ZINC000616669289 351228891 /nfs/dbraw/zinc/22/88/91/351228891.db2.gz GNGBJXKATTXOBV-SNVBAGLBSA-N 0 2 243.266 2.234 10 0 BEAELN O=C([O-])N1CCc2ccccc2[C@@H]1c1c[nH+]c[nH]1 ZINC000616677344 351243407 /nfs/dbraw/zinc/24/34/07/351243407.db2.gz LBBUYDBQHVKRHT-GFCCVEGCSA-N 0 2 243.266 2.035 10 0 BEAELN O=C([O-])N1CCc2ccccc2[C@@H]1c1c[nH]c[nH+]1 ZINC000616677344 351243411 /nfs/dbraw/zinc/24/34/11/351243411.db2.gz LBBUYDBQHVKRHT-GFCCVEGCSA-N 0 2 243.266 2.035 10 0 BEAELN CC(=O)c1cc(F)c(O)cc1Br ZINC000307465619 352615094 /nfs/dbraw/zinc/61/50/94/352615094.db2.gz MYYUNRMJHXMKLA-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN O=C1CCCC[C@@H]1[S@@](=O)c1ccccc1 ZINC000081912087 188137640 /nfs/dbraw/zinc/13/76/40/188137640.db2.gz GASJLHBDGBKZPP-SWLSCSKDSA-N 0 2 222.309 2.306 10 0 BEAELN Cc1[nH+]cn(-c2csc(C(=O)[O-])c2)c1C ZINC000160680215 357169404 /nfs/dbraw/zinc/16/94/04/357169404.db2.gz KCALGMJTZUQBGX-UHFFFAOYSA-N 0 2 222.269 2.249 10 0 BEAELN CCCCN1C(=S)N=NC1C(F)F ZINC000685950050 538893530 /nfs/dbraw/zinc/89/35/30/538893530.db2.gz MBJPTEWRWSUVCL-UHFFFAOYSA-N 0 2 207.249 2.305 10 0 BEAELN CC[C@H]1OC(c2cccc(C)c2)=NC1=O ZINC000584638277 358323840 /nfs/dbraw/zinc/32/38/40/358323840.db2.gz HPISODQQTXRGRV-SNVBAGLBSA-N 0 2 203.241 2.077 10 0 BEAELN O=c1[nH]nc(-c2ccc3ccccc3c2)o1 ZINC000000024189 368478208 /nfs/dbraw/zinc/47/82/08/368478208.db2.gz ITOREPBNGYOEDD-UHFFFAOYSA-N 0 2 212.208 2.183 10 0 BEAELN CCOC(=O)[C@H](C#N)CC(=O)c1cccc(F)c1 ZINC000115354609 368989497 /nfs/dbraw/zinc/98/94/97/368989497.db2.gz PFGOEOOUOBGOBD-JTQLQIEISA-N 0 2 249.241 2.101 10 0 BEAELN O=c1oc2cc(O)c(Cl)cc2s1 ZINC000005756602 384127551 /nfs/dbraw/zinc/12/75/51/384127551.db2.gz MKBDYVAYMJJUMD-UHFFFAOYSA-N 0 2 202.618 2.214 10 0 BEAELN CC(C)(C)C(=O)CC(=O)C(F)(F)C(F)F ZINC000100316405 384634124 /nfs/dbraw/zinc/63/41/24/384634124.db2.gz IIDFOAUBRHHVOV-UHFFFAOYSA-N 0 2 228.185 2.461 10 0 BEAELN CC(F)(F)C1(c2n[nH]c(=S)o2)CC1 ZINC000575585892 386286966 /nfs/dbraw/zinc/28/69/66/386286966.db2.gz PBJPQCYNXYTXEB-UHFFFAOYSA-N 0 2 206.217 2.045 10 0 BEAELN C[C@@H]1CC[C@H]1c1[nH][nH]c(=O)c1Br ZINC000575601208 387361495 /nfs/dbraw/zinc/36/14/95/387361495.db2.gz OQHFOYJAAPKUSK-RFZPGFLSSA-N 0 2 231.093 2.391 10 0 BEAELN O=c1[nH][nH]c(CC2CCC2)c1Br ZINC000575601167 387362672 /nfs/dbraw/zinc/36/26/72/387362672.db2.gz LUVDTXCMISFYAC-UHFFFAOYSA-N 0 2 231.093 2.220 10 0 BEAELN CC(=O)c1cc(C=O)c(C(F)F)cc1O ZINC000575669575 387328679 /nfs/dbraw/zinc/32/86/79/387328679.db2.gz DBFPMGZZKPSMIV-UHFFFAOYSA-N 0 2 214.167 2.345 10 0 BEAELN CCC(=O)C=C(O)c1ccc(OC)cc1OC ZINC000020375475 168198450 /nfs/dbraw/zinc/19/84/50/168198450.db2.gz XOAOBZOFEQZHKX-UHFFFAOYSA-N 0 2 236.267 2.256 10 0 BEAELN CCC(=O)C=C(O)c1ccc(OC)c(OC)c1 ZINC000020375483 168198779 /nfs/dbraw/zinc/19/87/79/168198779.db2.gz ATIYGUOIDZNXKI-UHFFFAOYSA-N 0 2 236.267 2.256 10 0 BEAELN CCC(C)(C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000019844553 168303475 /nfs/dbraw/zinc/30/34/75/168303475.db2.gz XHIHXCFIDFDXMH-UHFFFAOYSA-N 0 2 208.261 2.380 10 0 BEAELN CCn1c(C)[nH+]c2c1cccc2C(=O)[O-] ZINC000083254272 172138082 /nfs/dbraw/zinc/13/80/82/172138082.db2.gz HRXPIHSUXZLCDR-UHFFFAOYSA-N 0 2 204.229 2.063 10 0 BEAELN CCn1cc(C(=O)O)c(=O)c2ccc(C)cc21 ZINC000029310659 172156660 /nfs/dbraw/zinc/15/66/60/172156660.db2.gz MNLSUJGUPANTQB-UHFFFAOYSA-N 0 2 231.251 2.028 10 0 BEAELN COc1ccc(C(O)=CC(=O)C2CC2)cc1F ZINC000104076291 175052776 /nfs/dbraw/zinc/05/27/76/175052776.db2.gz YSLXSSKKMGIECV-UHFFFAOYSA-N 0 2 236.242 2.386 10 0 BEAELN COc1cccc2c1cc[nH+]c2NCCC(=O)[O-] ZINC000082766042 175300381 /nfs/dbraw/zinc/30/03/81/175300381.db2.gz ASTBECLXIOXZFD-UHFFFAOYSA-N 0 2 246.266 2.130 10 0 BEAELN COc1cccc2c1[nH+]cc(C(=O)[O-])c2N(C)C ZINC000026463118 175300446 /nfs/dbraw/zinc/30/04/46/175300446.db2.gz NCGCNORAAPLVGI-UHFFFAOYSA-N 0 2 246.266 2.008 10 0 BEAELN C[C@@H]1CCC[C@H](c2[nH]cc(C(=O)[O-])[nH+]2)C1 ZINC000051170657 176146595 /nfs/dbraw/zinc/14/65/95/176146595.db2.gz XNUUKZROEJYDEB-SFYZADRCSA-N 0 2 208.261 2.402 10 0 BEAELN C[C@H]1CCC[N@@H+]1[C@@H](C[NH3+])c1ccccc1F ZINC000037910324 177111610 /nfs/dbraw/zinc/11/16/10/177111610.db2.gz DRDGZLNSKHLKEX-GWCFXTLKSA-N 0 2 222.307 2.310 10 0 BEAELN CCc1c[nH]n2c1nc(-c1ccccc1)cc2=O ZINC000039955894 488015928 /nfs/dbraw/zinc/01/59/28/488015928.db2.gz XCPUNNMCDJHGAN-UHFFFAOYSA-N 0 2 239.278 2.252 10 0 BEAELN CCCCc1cc(C)[nH+]c(CC(=O)[O-])c1 ZINC000757134961 582513322 /nfs/dbraw/zinc/51/33/22/582513322.db2.gz AFLCAGOSORFZFM-UHFFFAOYSA-N 0 2 207.273 2.360 10 0 BEAELN CCCSc1nc(C(F)(F)F)n[nH]1 ZINC000095742431 520568451 /nfs/dbraw/zinc/56/84/51/520568451.db2.gz PRELGAZLRQSSOS-UHFFFAOYSA-N 0 2 211.212 2.326 10 0 BEAELN Cc1cccc(CNc2[nH+]cccc2C(=O)[O-])n1 ZINC000048346464 635839286 /nfs/dbraw/zinc/83/92/86/635839286.db2.gz WNHQTRUALCTKFK-UHFFFAOYSA-N 0 2 243.266 2.095 10 0 BEAELN CC(F)(F)C[NH2+]Cc1cc(C(=O)[O-])cs1 ZINC000699996748 976931381 /nfs/dbraw/zinc/93/13/81/976931381.db2.gz JXPONFVCSYFXLD-UHFFFAOYSA-N 0 2 235.255 2.191 10 0 BEAELN Cc1[nH]c(CNc2cccc(C(=O)[O-])c2)[nH+]c1C ZINC000709065535 977452449 /nfs/dbraw/zinc/45/24/49/977452449.db2.gz BMYGAPCZFNCWOY-UHFFFAOYSA-N 0 2 245.282 2.337 10 0 BEAELN Cc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c(C)s1 ZINC000049685196 178243421 /nfs/dbraw/zinc/24/34/21/178243421.db2.gz YHNLLIYMAFLXHO-DTWKUNHWSA-N 0 2 243.353 2.153 10 0 BEAELN O=C([O-])c1c2[nH+]ccn2ccc1C(F)(F)F ZINC000149524928 342794267 /nfs/dbraw/zinc/79/42/67/342794267.db2.gz PISCMGUCCIJIEV-UHFFFAOYSA-N 0 2 230.145 2.051 10 0 BEAELN O=C([O-])c1c(Cl)cccc1-n1cc[nH+]c1 ZINC000020080195 342967841 /nfs/dbraw/zinc/96/78/41/342967841.db2.gz FTLINEAFUODSNQ-UHFFFAOYSA-N 0 2 222.631 2.224 10 0 BEAELN CC(C)(C(=O)[O-])[C@@H]1CCC[C@@H](C(F)(F)F)[NH2+]1 ZINC000584880030 343080314 /nfs/dbraw/zinc/08/03/14/343080314.db2.gz GAMVXVPTIGEJHW-BQBZGAKWSA-N 0 2 239.237 2.170 10 0 BEAELN CC(C)(C)C(=O)C=C(O)c1ccccn1 ZINC000020375712 343140180 /nfs/dbraw/zinc/14/01/80/343140180.db2.gz BTUHIPWWFKHIOP-UHFFFAOYSA-N 0 2 205.257 2.270 10 0 BEAELN Cc1n[nH]c(NC(=O)[C@H]2C[C@@H]2C2CCCCC2)n1 ZINC000163784324 136288528 /nfs/dbraw/zinc/28/85/28/136288528.db2.gz ZWMDRJOHYVEQIQ-MNOVXSKESA-N 0 2 248.330 2.268 10 0 BEAELN CCOC(=O)C=C(O)c1ccc(OC)cc1 ZINC000200101076 343268071 /nfs/dbraw/zinc/26/80/71/343268071.db2.gz PKCLIFAPGUAUSS-FLIBITNWSA-N 0 2 222.240 2.157 10 0 BEAELN CC(=O)c1cc(O)c(Br)c(F)c1 ZINC000216865194 343919414 /nfs/dbraw/zinc/91/94/14/343919414.db2.gz CFRMIQNOCAUUNL-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN O=c1cc(-c2ccc(Br)o2)[nH][nH]1 ZINC000157432453 344102123 /nfs/dbraw/zinc/10/21/23/344102123.db2.gz HDUIYTWBTDKMDF-UHFFFAOYSA-N 0 2 229.033 2.138 10 0 BEAELN CCCC1=NN(CC)C(=O)C1Br ZINC000127844771 344666082 /nfs/dbraw/zinc/66/60/82/344666082.db2.gz VCBFEGJITOUZKV-UHFFFAOYSA-N 0 2 233.109 2.324 10 0 BEAELN CCOC(=O)Cc1cc(S)c(C)cc1C#N ZINC000396155191 344626844 /nfs/dbraw/zinc/62/68/44/344626844.db2.gz PXTWFCHMTPRMDP-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)Cc1cc(C#N)c(C)cc1S ZINC000396161201 344633953 /nfs/dbraw/zinc/63/39/53/344633953.db2.gz YSLHLSXZPSHPCI-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN O=C([O-])N1c2ccccc2NC[C@@H]1c1[nH]cc[nH+]1 ZINC000616691355 345520263 /nfs/dbraw/zinc/52/02/63/345520263.db2.gz HMNHIWKNKMPPPH-SNVBAGLBSA-N 0 2 244.254 2.061 10 0 BEAELN CC(=O)C=C(O)c1ccc2ncccc2c1 ZINC000118500969 347364096 /nfs/dbraw/zinc/36/40/96/347364096.db2.gz OHHJFPRPYGNPGA-UHFFFAOYSA-N 0 2 213.236 2.397 10 0 BEAELN O=C(C1=C(O)c2ccsc2CC1)C1CC1 ZINC000109262266 538091594 /nfs/dbraw/zinc/09/15/94/538091594.db2.gz XZHNHRWFKNAEHT-VIFPVBQESA-N 0 2 220.293 2.472 10 0 BEAELN O=C(C1=C(O)c2ccsc2CC1)C1CC1 ZINC000109262269 538091626 /nfs/dbraw/zinc/09/16/26/538091626.db2.gz XZHNHRWFKNAEHT-SECBINFHSA-N 0 2 220.293 2.472 10 0 BEAELN CC(C)OC(C)(C)c1n[nH]c(=S)o1 ZINC000306746114 350933629 /nfs/dbraw/zinc/93/36/29/350933629.db2.gz CZHQFOVCNMKCMY-UHFFFAOYSA-N 0 2 202.279 2.018 10 0 BEAELN O=C([O-])N1CCC[C@H](Nc2cccc[nH+]2)CC1 ZINC000616630810 351103267 /nfs/dbraw/zinc/10/32/67/351103267.db2.gz XTOOGEMNTQLXFQ-JTQLQIEISA-N 0 2 235.287 2.026 10 0 BEAELN O=C([O-])N1CC[C@@H](c2[nH]cc[nH+]2)c2ccccc21 ZINC000616677075 351243133 /nfs/dbraw/zinc/24/31/33/351243133.db2.gz XJSXNMAKMFOVSH-SNVBAGLBSA-N 0 2 243.266 2.430 10 0 BEAELN CC1(Nc2cc[nH+]c(C(=O)[O-])c2)CCC1 ZINC000228870901 351461020 /nfs/dbraw/zinc/46/10/20/351461020.db2.gz AWFSEDQWXFUDGY-UHFFFAOYSA-N 0 2 206.245 2.134 10 0 BEAELN CC(C)OCCc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000675056427 538478468 /nfs/dbraw/zinc/47/84/68/538478468.db2.gz PXGXJVAVRJUHIO-UHFFFAOYSA-N 0 2 248.282 2.229 10 0 BEAELN CCCOC(=O)c1cc(F)c(F)c(O)c1F ZINC000035454962 357248797 /nfs/dbraw/zinc/24/87/97/357248797.db2.gz IIAWSZYNIRCPJX-UHFFFAOYSA-N 0 2 234.173 2.376 10 0 BEAELN C[C@H]1C[C@@H]1C(=O)C=C(O)c1ccccc1 ZINC000321422312 538870290 /nfs/dbraw/zinc/87/02/90/538870290.db2.gz IYDHCXASXFRXRS-ONGXEEELSA-N 0 2 202.253 2.485 10 0 BEAELN O=C1C=NN(C/C=C/c2ccccc2)C1 ZINC000585142782 491126384 /nfs/dbraw/zinc/12/63/84/491126384.db2.gz FPBNYGJHHPEJRZ-QPJJXVBHSA-N 0 2 200.241 2.302 10 0 BEAELN O=c1cc(CC2CCCCC2)nc2cc[nH]n21 ZINC000584650856 358305867 /nfs/dbraw/zinc/30/58/67/358305867.db2.gz GHBRMEYIRDCZQH-UHFFFAOYSA-N 0 2 231.299 2.145 10 0 BEAELN C[C@@H]1CC[N@@H+](Cc2cc[nH]c2)C[C@H]1n1cc[nH+]c1 ZINC000246435456 359084267 /nfs/dbraw/zinc/08/42/67/359084267.db2.gz NDKNSLMEBJESOY-TZMCWYRMSA-N 0 2 244.342 2.294 10 0 BEAELN C[C@H]1CCC[C@H]1Cn1c[nH+]c(C(=O)[O-])c1 ZINC000300767809 360469921 /nfs/dbraw/zinc/46/99/21/360469921.db2.gz YSDYYAJMYCWVRK-IUCAKERBSA-N 0 2 208.261 2.018 10 0 BEAELN CC(C)n1c[nH+]c2cccc(C(=O)[O-])c21 ZINC000083254323 541455171 /nfs/dbraw/zinc/45/51/71/541455171.db2.gz SFBOFXQFYCWRRM-UHFFFAOYSA-N 0 2 204.229 2.315 10 0 BEAELN O=C1NC(=O)[C@H](c2c(Cl)cccc2Cl)O1 ZINC000027878598 370859571 /nfs/dbraw/zinc/85/95/71/370859571.db2.gz IZZPXGOBVUZIMM-ZETCQYMHSA-N 0 2 246.049 2.301 10 0 BEAELN CCOC(=O)C1=C(O)c2ccc(OC)cc2CC1 ZINC000114945741 368963030 /nfs/dbraw/zinc/96/30/30/368963030.db2.gz UKGQINOQDPAYBX-GFCCVEGCSA-N 0 2 248.278 2.003 10 0 BEAELN O=c1[nH]nc(COc2ccc(Cl)cc2)o1 ZINC000070030453 374110255 /nfs/dbraw/zinc/11/02/55/374110255.db2.gz OAJMLJQDPNMFBN-UHFFFAOYSA-N 0 2 226.619 2.008 10 0 BEAELN O=C([O-])[C@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000082656550 182528074 /nfs/dbraw/zinc/52/80/74/182528074.db2.gz YIIXJDCWXWFJIR-GFCCVEGCSA-N 0 2 228.251 2.319 10 0 BEAELN O=c1c2c([nH]n1-c1ccc(F)cc1)CCS2 ZINC000100840683 183254894 /nfs/dbraw/zinc/25/48/94/183254894.db2.gz AMIPLHDODVPLEL-UHFFFAOYSA-N 0 2 236.271 2.365 10 0 BEAELN C[C@@H]1C[C@@H]1NC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184369374 384597742 /nfs/dbraw/zinc/59/77/42/384597742.db2.gz QRDRADLAJDUNDP-ANLVUFKYSA-N 0 2 243.665 2.323 10 0 BEAELN O=C([O-])[C@@H]1CCn2c(c[nH+]c2-c2ccccc2)C1 ZINC000084069252 384834790 /nfs/dbraw/zinc/83/47/90/384834790.db2.gz NIOMROFCJYJCRC-LLVKDONJSA-N 0 2 242.278 2.197 10 0 BEAELN O=C([O-])c1ccc(Cl)cc1-n1cc[nH+]c1 ZINC000062787699 385476381 /nfs/dbraw/zinc/47/63/81/385476381.db2.gz XRWMJLUSPUMXHA-UHFFFAOYSA-N 0 2 222.631 2.224 10 0 BEAELN O=C([O-])/C=C\c1c[nH+]c2cc(Cl)ccn12 ZINC000215915563 385852302 /nfs/dbraw/zinc/85/23/02/385852302.db2.gz PDGHQLVIWPOQTR-UPHRSURJSA-N 0 2 222.631 2.086 10 0 BEAELN O=C([O-])/C=C\c1c[nH+]c2ccc(Cl)cn12 ZINC000215915350 385852666 /nfs/dbraw/zinc/85/26/66/385852666.db2.gz PGPUSPNKZYCVIP-RQOWECAXSA-N 0 2 222.631 2.086 10 0 BEAELN CC(=O)c1c(C#N)cc(O)cc1C(F)F ZINC000575642595 386579293 /nfs/dbraw/zinc/57/92/93/386579293.db2.gz FCBYPVWJVFTTCE-UHFFFAOYSA-N 0 2 211.167 2.404 10 0 BEAELN CC[C@H](C)c1[nH][nH]c(=O)c1Br ZINC000575601320 387362249 /nfs/dbraw/zinc/36/22/49/387362249.db2.gz ZGPMAGTZDYQZTH-BYPYZUCNSA-N 0 2 219.082 2.391 10 0 BEAELN CC(=O)c1cc(C#N)c(O)cc1C(F)F ZINC000575643782 387868165 /nfs/dbraw/zinc/86/81/65/387868165.db2.gz UAILNBQYSOUELL-UHFFFAOYSA-N 0 2 211.167 2.404 10 0 BEAELN CO[C@@H](C)c1nsc(N[C@@H](C)C(C)C)n1 ZINC000336689234 388463410 /nfs/dbraw/zinc/46/34/10/388463410.db2.gz LVQXOYHHEHRALQ-YUMQZZPRSA-N 0 2 229.349 2.124 10 0 BEAELN CCc1nsc(N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000378742620 388493826 /nfs/dbraw/zinc/49/38/26/388493826.db2.gz PXMAYMPQGPZBDT-DJLDLDEBSA-N 0 2 223.345 2.123 10 0 BEAELN O=C([O-])c1cc(-c2cccnc2)cn2cc[nH+]c12 ZINC000584639576 398083992 /nfs/dbraw/zinc/08/39/92/398083992.db2.gz IZXHFMAQCQEGRS-UHFFFAOYSA-N 0 2 239.234 2.095 10 0 BEAELN CCC[C@@H]1C[C@@H]1Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000300398045 411121115 /nfs/dbraw/zinc/12/11/15/411121115.db2.gz GKSDOWQBYJVKQW-SCZZXKLOSA-N 0 2 220.272 2.380 10 0 BEAELN C[C@@H](NC(=O)c1c(O)cc(F)cc1F)C1CC1 ZINC000049446685 411234107 /nfs/dbraw/zinc/23/41/07/411234107.db2.gz VYTSTDVGKZYXAE-ZCFIWIBFSA-N 0 2 241.237 2.199 10 0 BEAELN CCOC(=O)C(C)=C(O)c1ccc(C)cc1 ZINC000015780064 170245258 /nfs/dbraw/zinc/24/52/58/170245258.db2.gz QNTVZAAOPBUGGZ-JTQLQIEISA-N 0 2 220.268 2.377 10 0 BEAELN C[C@H]1C[C@H]1NC(=O)c1cc(F)cc(Cl)c1O ZINC000131781268 177384853 /nfs/dbraw/zinc/38/48/53/177384853.db2.gz OGDGVALWHZZZKZ-SSDLBLMSSA-N 0 2 243.665 2.323 10 0 BEAELN COCCC(=O)C=C(O)c1csc(C)c1 ZINC000381415270 582689624 /nfs/dbraw/zinc/68/96/24/582689624.db2.gz YZFZXARFJRTXLC-UHFFFAOYSA-N 0 2 226.297 2.235 10 0 BEAELN CO[C@H](C)C(=O)C=C(O)c1sccc1C ZINC000725257905 538069821 /nfs/dbraw/zinc/06/98/21/538069821.db2.gz ZRSHNJTXFQJCME-MRVPVSSYSA-N 0 2 226.297 2.233 10 0 BEAELN CC(C)Cc1cn2cc(C(=O)[O-])ccc2[nH+]1 ZINC000077326133 642370134 /nfs/dbraw/zinc/37/01/34/642370134.db2.gz NLNWCTNKQMWMKO-UHFFFAOYSA-N 0 2 218.256 2.231 10 0 BEAELN CC[C@H]1CCCN1c1ccc(C(=O)[O-])c[nH+]1 ZINC000037915266 712786993 /nfs/dbraw/zinc/78/69/93/712786993.db2.gz WEPAYFWKSVYUQE-JTQLQIEISA-N 0 2 220.272 2.159 10 0 BEAELN Cc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C)s1 ZINC000049685201 178268784 /nfs/dbraw/zinc/26/87/84/178268784.db2.gz YHNLLIYMAFLXHO-BDAKNGLRSA-N 0 2 243.353 2.153 10 0 BEAELN Cc1cc2[nH]c([C@@H]3C[C@@H]3C(=O)[O-])[nH+]c2cc1C ZINC000051847827 178303584 /nfs/dbraw/zinc/30/35/84/178303584.db2.gz VCTCMEZTZVRRAG-BDAKNGLRSA-N 0 2 230.267 2.368 10 0 BEAELN O=C1C=C(O)[C@H](CCCc2ccccc2)O1 ZINC000146409362 342769435 /nfs/dbraw/zinc/76/94/35/342769435.db2.gz CDRAXZCZZUYGRB-LBPRGKRZSA-N 0 2 218.252 2.377 10 0 BEAELN S=C1N=NC(CC2CCSCC2)O1 ZINC000157655733 342810774 /nfs/dbraw/zinc/81/07/74/342810774.db2.gz KMPANWUEFDETCY-UHFFFAOYSA-N 0 2 216.331 2.044 10 0 BEAELN S=c1[nH]nc(CC2CCSCC2)o1 ZINC000157655733 342810777 /nfs/dbraw/zinc/81/07/77/342810777.db2.gz KMPANWUEFDETCY-UHFFFAOYSA-N 0 2 216.331 2.044 10 0 BEAELN C[C@H]1C[C@H]1NC(=O)c1cccc(S)c1 ZINC000235580938 344009201 /nfs/dbraw/zinc/00/92/01/344009201.db2.gz CEPDUJGEVFRVHG-OIBJUYFYSA-N 0 2 207.298 2.114 10 0 BEAELN CCOC(=O)Cc1cc(C)c(C#N)cc1S ZINC000396148204 344621454 /nfs/dbraw/zinc/62/14/54/344621454.db2.gz GVGLIJNVBHUCIG-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)Cc1ccc(C#N)c(O)c1Cl ZINC000396150405 344623477 /nfs/dbraw/zinc/62/34/77/344623477.db2.gz PGWNLKOTMYVVHJ-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN CCc1c(C#N)ccc(CC(=O)OC)c1S ZINC000396156166 344627516 /nfs/dbraw/zinc/62/75/16/344627516.db2.gz IFWLKJMSCAAPNP-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCc1ccc(S)c(CC(=O)OC)c1C#N ZINC000396165221 344635928 /nfs/dbraw/zinc/63/59/28/344635928.db2.gz SOUQPVHAFQECPK-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CCc1ccc(C#N)c(CC(=O)OC)c1S ZINC000396166098 344635994 /nfs/dbraw/zinc/63/59/94/344635994.db2.gz UIWGVAGBGCIGAS-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN CC1=NN(C)C(=O)C1c1cnc(Cl)c(C)c1 ZINC000675053223 537862470 /nfs/dbraw/zinc/86/24/70/537862470.db2.gz FMGUVFIBGAYAGE-UHFFFAOYSA-N 0 2 237.690 2.458 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cnc(Cl)c(C)c1 ZINC000675053223 537862475 /nfs/dbraw/zinc/86/24/75/537862475.db2.gz FMGUVFIBGAYAGE-UHFFFAOYSA-N 0 2 237.690 2.458 10 0 BEAELN O=C(c1ccc(S)cc1)N1CCCC1 ZINC000236663566 346283160 /nfs/dbraw/zinc/28/31/60/346283160.db2.gz LAOAOHRPYNSYTR-UHFFFAOYSA-N 0 2 207.298 2.211 10 0 BEAELN Cc1cc(O)c(C(=O)c2cn[nH]c2)cc1Cl ZINC000005534890 346622915 /nfs/dbraw/zinc/62/29/15/346622915.db2.gz HRVNJZXRAVVIES-UHFFFAOYSA-N 0 2 236.658 2.308 10 0 BEAELN CCCc1nc2cc(C(F)(F)F)cc(O)n2n1 ZINC000725243110 537992549 /nfs/dbraw/zinc/99/25/49/537992549.db2.gz LDFQOPBKTNWQKI-UHFFFAOYSA-N 0 2 245.204 2.406 10 0 BEAELN O=C([O-])N1CC[C@H](c2c[nH+]c[nH]2)c2ccccc21 ZINC000616586350 349383333 /nfs/dbraw/zinc/38/33/33/349383333.db2.gz BPIDJUUTPUHCTD-VIFPVBQESA-N 0 2 243.266 2.430 10 0 BEAELN O=C([O-])N1CC[C@H](c2c[nH]c[nH+]2)c2ccccc21 ZINC000616586350 349383334 /nfs/dbraw/zinc/38/33/34/349383334.db2.gz BPIDJUUTPUHCTD-VIFPVBQESA-N 0 2 243.266 2.430 10 0 BEAELN Cc1[nH+]c[nH]c1CNc1ccc(C(=O)[O-])cc1 ZINC000054794478 180122024 /nfs/dbraw/zinc/12/20/24/180122024.db2.gz HPTXFGLAOJHLIC-UHFFFAOYSA-N 0 2 231.255 2.028 10 0 BEAELN Cc1nc(N[C@@H](C(=O)[O-])c2ccccc2)cc[nH+]1 ZINC000054935337 180202943 /nfs/dbraw/zinc/20/29/43/180202943.db2.gz WGQUBJBWWVFFHD-GFCCVEGCSA-N 0 2 243.266 2.023 10 0 BEAELN O=C(CC(=O)C(F)(F)F)C1CCCC1 ZINC000108308463 538075197 /nfs/dbraw/zinc/07/51/97/538075197.db2.gz PXHVZVMJXKUIBY-UHFFFAOYSA-N 0 2 208.179 2.267 10 0 BEAELN O=C([O-])N1C[C@@H](c2[nH]cc[nH+]2)Cc2ccccc21 ZINC000616670437 351232902 /nfs/dbraw/zinc/23/29/02/351232902.db2.gz GNGBJXKATTXOBV-JTQLQIEISA-N 0 2 243.266 2.234 10 0 BEAELN O=C([O-])N1c2ccccc2NC[C@H]1c1c[nH+]c[nH]1 ZINC000616685276 351254026 /nfs/dbraw/zinc/25/40/26/351254026.db2.gz DPCRSAJBCNMIJE-NSHDSACASA-N 0 2 244.254 2.061 10 0 BEAELN O=C([O-])N1c2ccccc2NC[C@H]1c1c[nH]c[nH+]1 ZINC000616685276 351254030 /nfs/dbraw/zinc/25/40/30/351254030.db2.gz DPCRSAJBCNMIJE-NSHDSACASA-N 0 2 244.254 2.061 10 0 BEAELN O=C([O-])N1C[C@@H](n2cc[nH+]c2)Cc2ccccc21 ZINC000616669465 351228585 /nfs/dbraw/zinc/22/85/85/351228585.db2.gz AIVTXXYFFLGABZ-NSHDSACASA-N 0 2 243.266 2.165 10 0 BEAELN C[S@@](=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000307129722 351492669 /nfs/dbraw/zinc/49/26/69/351492669.db2.gz FHHJGEJNGGUBHF-CYBMUJFWSA-N 0 2 240.111 2.404 10 0 BEAELN C[C@@]1(c2nc(=S)o[nH]2)CCCS1 ZINC000307267567 351813733 /nfs/dbraw/zinc/81/37/33/351813733.db2.gz IYFATFUKIGVJFX-ZETCQYMHSA-N 0 2 202.304 2.101 10 0 BEAELN C[C@@H]1CCCC[C@H]1n1c[nH+]c(C(=O)[O-])c1 ZINC000300953403 352580867 /nfs/dbraw/zinc/58/08/67/352580867.db2.gz QATIIQQDAXQYRB-PSASIEDQSA-N 0 2 208.261 2.333 10 0 BEAELN CC(=O)c1c(F)cc(O)cc1Br ZINC000307408091 353074570 /nfs/dbraw/zinc/07/45/70/353074570.db2.gz FGUZOKKAIKGSRB-UHFFFAOYSA-N 0 2 233.036 2.496 10 0 BEAELN CC(C)NC(=O)Cc1ccc(S)cc1 ZINC000232646272 353152224 /nfs/dbraw/zinc/15/22/24/353152224.db2.gz RCQOZPIGAIUIJU-UHFFFAOYSA-N 0 2 209.314 2.042 10 0 BEAELN CC(C)C[C@H](C)[N@@H+](C)[C@@H](C[NH3+])c1ccccn1 ZINC000088324920 188144289 /nfs/dbraw/zinc/14/42/89/188144289.db2.gz DRLNGEHRTXRBAF-JSGCOSHPSA-N 0 2 235.375 2.448 10 0 BEAELN CC(C)c1c[nH+]c(C(=O)[O-])cc1OC1CC1 ZINC000095725262 188146244 /nfs/dbraw/zinc/14/62/44/188146244.db2.gz MQTUCJHXQKTBMM-UHFFFAOYSA-N 0 2 221.256 2.444 10 0 BEAELN C[C@H]1C[C@H]1C(=O)C=C(O)c1ccccc1 ZINC000321422305 538870030 /nfs/dbraw/zinc/87/00/30/538870030.db2.gz IYDHCXASXFRXRS-GXSJLCMTSA-N 0 2 202.253 2.485 10 0 BEAELN C[C@@H]1CCC[C@H]1Cn1c[nH+]c(C(=O)[O-])c1 ZINC000300767807 360469760 /nfs/dbraw/zinc/46/97/60/360469760.db2.gz YSDYYAJMYCWVRK-BDAKNGLRSA-N 0 2 208.261 2.018 10 0 BEAELN C[C@H]1CCC[C@@H]1Cn1c[nH+]c(C(=O)[O-])c1 ZINC000300767808 360469949 /nfs/dbraw/zinc/46/99/49/360469949.db2.gz YSDYYAJMYCWVRK-DTWKUNHWSA-N 0 2 208.261 2.018 10 0 BEAELN Cc1ccsc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000037737117 364564604 /nfs/dbraw/zinc/56/46/04/364564604.db2.gz BAGRZSUGLRLJFZ-VXNVDRBHSA-N 0 2 243.353 2.235 10 0 BEAELN COc1ccccc1-n1c(C)[nH+]c(C(=O)[O-])c1C ZINC000075185782 368337498 /nfs/dbraw/zinc/33/74/98/368337498.db2.gz KZADPEFXFIXBAJ-UHFFFAOYSA-N 0 2 246.266 2.196 10 0 BEAELN O=C([O-])c1cn2cc(-c3ccco3)ccc2[nH+]1 ZINC000116962322 368954682 /nfs/dbraw/zinc/95/46/82/368954682.db2.gz UTTHZCRZRMHPMI-UHFFFAOYSA-N 0 2 228.207 2.293 10 0 BEAELN CCOC(=O)C1=C(O)c2ccc(OC)cc2CC1 ZINC000114945743 368962856 /nfs/dbraw/zinc/96/28/56/368962856.db2.gz UKGQINOQDPAYBX-LBPRGKRZSA-N 0 2 248.278 2.003 10 0 BEAELN Nc1c2cc(Cl)ccc2[nH]c1C(=O)O ZINC000107151292 181665332 /nfs/dbraw/zinc/66/53/32/181665332.db2.gz KULSVLXVXAECSU-UHFFFAOYSA-N 0 2 210.620 2.102 10 0 BEAELN COC(=O)C=C(O)c1cc(C)ccc1C ZINC000041214559 374121348 /nfs/dbraw/zinc/12/13/48/374121348.db2.gz MVUZWDZLWCFGSV-UHFFFAOYSA-N 0 2 206.241 2.049 10 0 BEAELN O=c1cc(-c2ccccc2)nc2cc[nH]n21 ZINC000100311670 183256835 /nfs/dbraw/zinc/25/68/35/183256835.db2.gz WTXZHEFXYVLIDI-UHFFFAOYSA-N 0 2 211.224 2.102 10 0 BEAELN Oc1cnc(Br)cc1Cl ZINC000095763738 183305639 /nfs/dbraw/zinc/30/56/39/183305639.db2.gz UGFRHVMWGLTRQV-UHFFFAOYSA-N 0 2 208.442 2.203 10 0 BEAELN Oc1cncc(Cl)c1Br ZINC000095829905 183304911 /nfs/dbraw/zinc/30/49/11/183304911.db2.gz NILHMPXCLHSZLI-UHFFFAOYSA-N 0 2 208.442 2.203 10 0 BEAELN CC(C)(C)[S@@](=O)CC(=O)c1ccccc1 ZINC000044139381 384317592 /nfs/dbraw/zinc/31/75/92/384317592.db2.gz JIEZAUAAJPHAJV-OAHLLOKOSA-N 0 2 224.325 2.417 10 0 BEAELN CC(C)(C)[S@@](=O)C=C(O)c1ccccc1 ZINC000044139381 384317600 /nfs/dbraw/zinc/31/76/00/384317600.db2.gz JIEZAUAAJPHAJV-OAHLLOKOSA-N 0 2 224.325 2.417 10 0 BEAELN O=C([O-])c1ccc(-n2cc[nH+]c2)c(Cl)c1 ZINC000062796372 385565321 /nfs/dbraw/zinc/56/53/21/385565321.db2.gz AGDLMHSTKNIWJW-UHFFFAOYSA-N 0 2 222.631 2.224 10 0 BEAELN Cc1nc(=N[C@@H](C)c2csc(C)n2)s[nH]1 ZINC000336754921 386524510 /nfs/dbraw/zinc/52/45/10/386524510.db2.gz IQSFKRSDOKXTPV-YFKPBYRVSA-N 0 2 240.357 2.206 10 0 BEAELN Cc1ccc2c(c1)CCC[N@H+]2CCC(=O)[O-] ZINC000020552211 132331806 /nfs/dbraw/zinc/33/18/06/132331806.db2.gz QEXKCMOQTFVXLR-UHFFFAOYSA-N 0 2 219.284 2.222 10 0 BEAELN Cc1ccc2c(c1)CCC[N@@H+]2CCC(=O)[O-] ZINC000020552211 132331807 /nfs/dbraw/zinc/33/18/07/132331807.db2.gz QEXKCMOQTFVXLR-UHFFFAOYSA-N 0 2 219.284 2.222 10 0 BEAELN Cc1ccc2c(c1)CCC[N@H+]2C[C@@H](C)C(=O)[O-] ZINC000057531641 132365950 /nfs/dbraw/zinc/36/59/50/132365950.db2.gz HAQKKQJADQZMDV-LLVKDONJSA-N 0 2 233.311 2.468 10 0 BEAELN Cc1ccc2c(c1)CCC[N@@H+]2C[C@@H](C)C(=O)[O-] ZINC000057531641 132365951 /nfs/dbraw/zinc/36/59/51/132365951.db2.gz HAQKKQJADQZMDV-LLVKDONJSA-N 0 2 233.311 2.468 10 0 BEAELN CC(C)CNC(=O)c1c(O)cc(F)cc1F ZINC000049446503 411233528 /nfs/dbraw/zinc/23/35/28/411233528.db2.gz JDSCPLQBVKBJFZ-UHFFFAOYSA-N 0 2 229.226 2.056 10 0 BEAELN CCC(=O)C=C(O)c1ccc2c(c1)OCCCO2 ZINC000020375900 168198795 /nfs/dbraw/zinc/19/87/95/168198795.db2.gz WNLXPGBFHLHDQM-UHFFFAOYSA-N 0 2 248.278 2.400 10 0 BEAELN CCOC(=O)[C@@H](CC)C(=O)c1ccccc1 ZINC000001558883 170250139 /nfs/dbraw/zinc/25/01/39/170250139.db2.gz NZRZNJONGRRTNF-NSHDSACASA-N 0 2 220.268 2.459 10 0 BEAELN CCOC(=O)C(CC)=C(O)c1ccccc1 ZINC000001558883 170250141 /nfs/dbraw/zinc/25/01/41/170250141.db2.gz NZRZNJONGRRTNF-NSHDSACASA-N 0 2 220.268 2.459 10 0 BEAELN CCOC(=O)[C@H](CC)C(=O)c1ccccc1 ZINC000002030812 170271713 /nfs/dbraw/zinc/27/17/13/170271713.db2.gz NZRZNJONGRRTNF-LLVKDONJSA-N 0 2 220.268 2.459 10 0 BEAELN CCOC(=O)C(CC)=C(O)c1ccccc1 ZINC000002030812 170271715 /nfs/dbraw/zinc/27/17/15/170271715.db2.gz NZRZNJONGRRTNF-LLVKDONJSA-N 0 2 220.268 2.459 10 0 BEAELN CCOC(=O)c1c(=O)o[nH]c1-c1ccccc1 ZINC000255964829 170287763 /nfs/dbraw/zinc/28/77/63/170287763.db2.gz BMALCINFGLRYOV-UHFFFAOYSA-N 0 2 233.223 2.224 10 0 BEAELN CCOCCCn1c[nH+]c2cc(C(=O)[O-])ccc21 ZINC000036780058 170385553 /nfs/dbraw/zinc/38/55/53/170385553.db2.gz RYIVDVNEVKMDIM-UHFFFAOYSA-N 0 2 248.282 2.161 10 0 BEAELN O=C(C=C(O)c1ccc(F)cc1)C1CC1 ZINC000104478178 582458875 /nfs/dbraw/zinc/45/88/75/582458875.db2.gz KILFAEKYMMTSDU-UHFFFAOYSA-N 0 2 206.216 2.378 10 0 BEAELN CCC(=O)C1=C(O)c2ccsc2CC1 ZINC000108287431 583582160 /nfs/dbraw/zinc/58/21/60/583582160.db2.gz AGFWDYHOCHEVMZ-SSDOTTSWSA-N 0 2 208.282 2.472 10 0 BEAELN Cc1[nH]n(C)c(=O)c1-c1cc(C(F)(F)F)no1 ZINC000675054399 583929945 /nfs/dbraw/zinc/92/99/45/583929945.db2.gz QCDHBHTZEGHGTM-UHFFFAOYSA-N 0 2 247.176 2.108 10 0 BEAELN O=c1[nH]c(-c2ccco2)ncc1Br ZINC000085449666 643751646 /nfs/dbraw/zinc/75/16/46/643751646.db2.gz BGKKGURBWRHAGK-UHFFFAOYSA-N 0 2 241.044 2.205 10 0 BEAELN CC[N@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685956272 538902040 /nfs/dbraw/zinc/90/20/40/538902040.db2.gz BHHANNVKVZRIBU-UHFFFAOYSA-N 0 2 243.253 2.228 10 0 BEAELN CC[N@@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685956272 538902042 /nfs/dbraw/zinc/90/20/42/538902042.db2.gz BHHANNVKVZRIBU-UHFFFAOYSA-N 0 2 243.253 2.228 10 0 BEAELN Cc1cc2occ(C(=O)O)c(=O)c2cc1Cl ZINC000002583688 178307295 /nfs/dbraw/zinc/30/72/95/178307295.db2.gz KAAMBKCVYVYBIM-UHFFFAOYSA-N 0 2 238.626 2.453 10 0 BEAELN Cc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)cc1F ZINC000065347415 178329307 /nfs/dbraw/zinc/32/93/07/178329307.db2.gz LLLROCQAKSCQGC-UHFFFAOYSA-N 0 2 246.241 2.477 10 0 BEAELN O=C([O-])c1cc(OCC2CC2)c(C2CC2)c[nH+]1 ZINC000146315431 342767916 /nfs/dbraw/zinc/76/79/16/342767916.db2.gz WCOAHUBZGBPHJH-UHFFFAOYSA-N 0 2 233.267 2.446 10 0 BEAELN CC(C)(C(=O)[O-])[C@H]1CCC[C@@H](C(F)(F)F)[NH2+]1 ZINC000584880033 343080272 /nfs/dbraw/zinc/08/02/72/343080272.db2.gz GAMVXVPTIGEJHW-RQJHMYQMSA-N 0 2 239.237 2.170 10 0 BEAELN COC(=O)C=C(O)c1ccc2c(c1)CCCC2 ZINC000041258628 343417886 /nfs/dbraw/zinc/41/78/86/343417886.db2.gz DPNWGBFMNOHODE-UHFFFAOYSA-N 0 2 232.279 2.311 10 0 BEAELN COC(=O)[C@@H](C(=O)c1ccccc1)C(C)C ZINC000043502448 343475718 /nfs/dbraw/zinc/47/57/18/343475718.db2.gz OFSPVPOCRMGQFE-LLVKDONJSA-N 0 2 220.268 2.315 10 0 BEAELN COC(=O)C(=C(O)c1ccccc1)C(C)C ZINC000043502448 343475720 /nfs/dbraw/zinc/47/57/20/343475720.db2.gz OFSPVPOCRMGQFE-LLVKDONJSA-N 0 2 220.268 2.315 10 0 BEAELN CC(=O)C1=C(O)c2ccccc2CCC1 ZINC000043651317 343696679 /nfs/dbraw/zinc/69/66/79/343696679.db2.gz WTGIJSFSNZSBKS-LLVKDONJSA-N 0 2 202.253 2.411 10 0 BEAELN C[C@@H](Cn1c[nH+]c(C(=O)[O-])c1)c1ccccc1 ZINC000304138708 343796931 /nfs/dbraw/zinc/79/69/31/343796931.db2.gz GASPSENENHZKGN-JTQLQIEISA-N 0 2 230.267 2.385 10 0 BEAELN CCOC(=O)c1cc(O)c(Cl)cc1C#N ZINC000396143385 344617096 /nfs/dbraw/zinc/61/70/96/344617096.db2.gz MLXKZLZZHOIAEF-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN C[C@@H]1C[C@H]1NC(=O)c1cccc(S)c1 ZINC000235276202 344870669 /nfs/dbraw/zinc/87/06/69/344870669.db2.gz CEPDUJGEVFRVHG-GMSGAONNSA-N 0 2 207.298 2.114 10 0 BEAELN CCCOc1cccc(C(O)=CC(=O)OC)c1 ZINC000034082110 345816162 /nfs/dbraw/zinc/81/61/62/345816162.db2.gz OBDACRGAIXSXLZ-UHFFFAOYSA-N 0 2 236.267 2.221 10 0 BEAELN CC(C)c1nc2cc(C(F)F)cc(O)n2n1 ZINC000725243176 537991514 /nfs/dbraw/zinc/99/15/14/537991514.db2.gz NTODQCBKNPXHBM-UHFFFAOYSA-N 0 2 227.214 2.496 10 0 BEAELN Nc1cccc([N@@H+]2CCCC[C@@H]2CC(=O)[O-])c1 ZINC000616576984 349109072 /nfs/dbraw/zinc/10/90/72/349109072.db2.gz RMSUNOBIRAJJGE-GFCCVEGCSA-N 0 2 234.299 2.102 10 0 BEAELN Nc1cccc([N@H+]2CCCC[C@@H]2CC(=O)[O-])c1 ZINC000616576984 349109074 /nfs/dbraw/zinc/10/90/74/349109074.db2.gz RMSUNOBIRAJJGE-GFCCVEGCSA-N 0 2 234.299 2.102 10 0 BEAELN O=C([O-])N1CCc2ccccc2[C@H]1c1c[nH+]c[nH]1 ZINC000616584602 349353282 /nfs/dbraw/zinc/35/32/82/349353282.db2.gz LBBUYDBQHVKRHT-LBPRGKRZSA-N 0 2 243.266 2.035 10 0 BEAELN O=C([O-])N1CCc2ccccc2[C@H]1c1c[nH]c[nH+]1 ZINC000616584602 349353285 /nfs/dbraw/zinc/35/32/85/349353285.db2.gz LBBUYDBQHVKRHT-LBPRGKRZSA-N 0 2 243.266 2.035 10 0 BEAELN Cc1ncc(CNc2ccc(C(=O)[O-])c[nH+]2)s1 ZINC000049534871 180159464 /nfs/dbraw/zinc/15/94/64/180159464.db2.gz MDGAHKCZXMELLI-UHFFFAOYSA-N 0 2 249.295 2.157 10 0 BEAELN CO[C@@H](C)C(=O)C=C(O)c1sccc1C ZINC000725257906 538070312 /nfs/dbraw/zinc/07/03/12/538070312.db2.gz ZRSHNJTXFQJCME-QMMMGPOBSA-N 0 2 226.297 2.233 10 0 BEAELN c1coc([C@@H]2CCC[N@@H+]2CCn2cc[nH+]c2)c1 ZINC000163038195 350495565 /nfs/dbraw/zinc/49/55/65/350495565.db2.gz FUGPEITYKTUQNL-LBPRGKRZSA-N 0 2 231.299 2.313 10 0 BEAELN c1coc([C@H]2CCC[N@@H+]2CCn2cc[nH+]c2)c1 ZINC000163038274 350496131 /nfs/dbraw/zinc/49/61/31/350496131.db2.gz FUGPEITYKTUQNL-GFCCVEGCSA-N 0 2 231.299 2.313 10 0 BEAELN CCOC(=O)C1=C(O)c2ccccc2[C@H]1C ZINC000307349137 352119935 /nfs/dbraw/zinc/11/99/35/352119935.db2.gz RXXHGJXKTYHLGW-LDYMZIIASA-N 0 2 218.252 2.166 10 0 BEAELN Cc1n[nH]c(NC(=O)[C@@H]2C[C@@H]2C2CCCCC2)n1 ZINC000163784201 352272084 /nfs/dbraw/zinc/27/20/84/352272084.db2.gz ZWMDRJOHYVEQIQ-GHMZBOCLSA-N 0 2 248.330 2.268 10 0 BEAELN CC(C)Cn1c[nH+]c2cccc(C(=O)[O-])c21 ZINC000083254327 538105455 /nfs/dbraw/zinc/10/54/55/538105455.db2.gz DRHMQAFONYFPIM-UHFFFAOYSA-N 0 2 218.256 2.391 10 0 BEAELN C[C@H]1CCCC[C@H]1n1c[nH+]c(C(=O)[O-])c1 ZINC000300953407 363201793 /nfs/dbraw/zinc/20/17/93/363201793.db2.gz QATIIQQDAXQYRB-WCBMZHEXSA-N 0 2 208.261 2.333 10 0 BEAELN CC1(C)C[C@H]1Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000045141264 188153050 /nfs/dbraw/zinc/15/30/50/188153050.db2.gz VIIWBUSTOFDXLW-SNVBAGLBSA-N 0 2 220.272 2.177 10 0 BEAELN CC1(C)C[C@H]1[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000045141264 188153051 /nfs/dbraw/zinc/15/30/51/188153051.db2.gz VIIWBUSTOFDXLW-SNVBAGLBSA-N 0 2 220.272 2.177 10 0 BEAELN Cc1cc(N2CCC(C)(C)CC2)nc(C(=O)[O-])[nH+]1 ZINC000675073560 538505773 /nfs/dbraw/zinc/50/57/73/538505773.db2.gz PZNJYQPLRNTSDV-UHFFFAOYSA-N 0 2 249.314 2.110 10 0 BEAELN CCC(=O)C1=C(O)c2cc(C)ccc2C1 ZINC000129386066 538574357 /nfs/dbraw/zinc/57/43/57/538574357.db2.gz JOWRUMKHVNBTCI-LLVKDONJSA-N 0 2 202.253 2.329 10 0 BEAELN Cc1ccc([S@@](=O)CC(=O)C(C)C)cc1 ZINC000086277545 358609662 /nfs/dbraw/zinc/60/96/62/358609662.db2.gz AZWAOPQAELIFDY-OAHLLOKOSA-N 0 2 224.325 2.328 10 0 BEAELN Cc1ccc(S(O)=CC(=O)C(C)C)cc1 ZINC000086277545 358609665 /nfs/dbraw/zinc/60/96/65/358609665.db2.gz AZWAOPQAELIFDY-OAHLLOKOSA-N 0 2 224.325 2.328 10 0 BEAELN Cc1ccc([S@](=O)CC(=O)C(C)C)cc1 ZINC000086277546 358609890 /nfs/dbraw/zinc/60/98/90/358609890.db2.gz AZWAOPQAELIFDY-HNNXBMFYSA-N 0 2 224.325 2.328 10 0 BEAELN Cc1ccc(S(O)=CC(=O)C(C)C)cc1 ZINC000086277546 358609891 /nfs/dbraw/zinc/60/98/91/358609891.db2.gz AZWAOPQAELIFDY-HNNXBMFYSA-N 0 2 224.325 2.328 10 0 BEAELN Cc1c(Cl)ccc2c(O)cc(=O)[nH]c12 ZINC000238467408 361087802 /nfs/dbraw/zinc/08/78/02/361087802.db2.gz IDSPXDLLXCRBJF-UHFFFAOYSA-N 0 2 209.632 2.196 10 0 BEAELN O=C([O-])[C@@H]1CS[C@H](c2sccc2Cl)[NH2+]1 ZINC000306617141 361172991 /nfs/dbraw/zinc/17/29/91/361172991.db2.gz QAZFPKWPDVPSKV-CAHLUQPWSA-N 0 2 249.744 2.190 10 0 BEAELN Cc1ccc([C@H](C)NC(=O)C(F)(F)F)o1 ZINC000070267001 361502762 /nfs/dbraw/zinc/50/27/62/361502762.db2.gz ZKHINIVTCUZCQJ-LURJTMIESA-N 0 2 221.178 2.328 10 0 BEAELN C[C@@H]1CCC[C@@H](n2c[nH+]c(C(=O)[O-])c2)C1 ZINC000300889012 541309787 /nfs/dbraw/zinc/30/97/87/541309787.db2.gz JRBRHDRRFOPFHY-RKDXNWHRSA-N 0 2 208.261 2.333 10 0 BEAELN Cc1ccsc1[C@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000037737118 364565060 /nfs/dbraw/zinc/56/50/60/364565060.db2.gz BAGRZSUGLRLJFZ-APPZFPTMSA-N 0 2 243.353 2.235 10 0 BEAELN Cc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CCS2)s1 ZINC000037737386 364563806 /nfs/dbraw/zinc/56/38/06/364563806.db2.gz NHTYKIGEQWMRQR-APPZFPTMSA-N 0 2 243.353 2.235 10 0 BEAELN O=C([O-])c1cn2cc(-c3ccoc3)ccc2[nH+]1 ZINC000116962655 370857774 /nfs/dbraw/zinc/85/77/74/370857774.db2.gz KRYFQISDBUVDJF-UHFFFAOYSA-N 0 2 228.207 2.293 10 0 BEAELN CCOC(=O)[C@@H](C#N)CC(=O)c1ccc(F)cc1 ZINC000115354061 368989859 /nfs/dbraw/zinc/98/98/59/368989859.db2.gz GFBQTPGTHDCGSS-SNVBAGLBSA-N 0 2 249.241 2.101 10 0 BEAELN O=C(c1ccccc1S)N1CCCC1 ZINC000218020892 372047540 /nfs/dbraw/zinc/04/75/40/372047540.db2.gz BEKWMVJTIXXGEG-UHFFFAOYSA-N 0 2 207.298 2.211 10 0 BEAELN CC(C)(C)N1C(=S)N=NC1C(F)F ZINC000228210093 372004857 /nfs/dbraw/zinc/00/48/57/372004857.db2.gz DNKCVLLVNIDETE-UHFFFAOYSA-N 0 2 207.249 2.259 10 0 BEAELN O=C([O-])c1cc(NC(=O)C[C@@H]2C=CCC2)cc[nH+]1 ZINC000104332273 182014979 /nfs/dbraw/zinc/01/49/79/182014979.db2.gz JZDUGZZTBQXSGT-SECBINFHSA-N 0 2 246.266 2.075 10 0 BEAELN C[C@@H](Cn1cc[nH+]c1-c1ccccc1)C(=O)[O-] ZINC000040228283 373125014 /nfs/dbraw/zinc/12/50/14/373125014.db2.gz XMYVKOSCTDIDGS-JTQLQIEISA-N 0 2 230.267 2.271 10 0 BEAELN COC(=O)C=C(O)c1ccccc1SC ZINC000382681946 374254714 /nfs/dbraw/zinc/25/47/14/374254714.db2.gz BTESEERSEOGIDW-UHFFFAOYSA-N 0 2 224.281 2.154 10 0 BEAELN O=c1c2c([nH]n1-c1ccc(Cl)cc1)COC2 ZINC000013536746 183255485 /nfs/dbraw/zinc/25/54/85/183255485.db2.gz USAPWTXREZBRNI-UHFFFAOYSA-N 0 2 236.658 2.262 10 0 BEAELN O=c1c2c([nH]n1-c1ccccc1)CCS2 ZINC000013536675 183255888 /nfs/dbraw/zinc/25/58/88/183255888.db2.gz QPIOQQGEZUTTHO-UHFFFAOYSA-N 0 2 218.281 2.226 10 0 BEAELN S=c1nc2nc3ccccc3c-2[nH][nH]1 ZINC000100535948 183314424 /nfs/dbraw/zinc/31/44/24/183314424.db2.gz ZALSCYONNRBWQT-UHFFFAOYSA-N 0 2 202.242 2.120 10 0 BEAELN CCC[C@@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000019844745 169372704 /nfs/dbraw/zinc/37/27/04/169372704.db2.gz YGFQTGLJEBDBOW-MRVPVSSYSA-N 0 2 208.261 2.380 10 0 BEAELN Sc1cc2ccccc2c2nncn21 ZINC000039124935 384109473 /nfs/dbraw/zinc/10/94/73/384109473.db2.gz ILJBSUPVDADBGS-UHFFFAOYSA-N 0 2 201.254 2.171 10 0 BEAELN O=C([O-])CCc1c[nH+]c2cc(Cl)ccn12 ZINC000074376923 384282903 /nfs/dbraw/zinc/28/29/03/384282903.db2.gz CFHIBYSJELLIBG-UHFFFAOYSA-N 0 2 224.647 2.005 10 0 BEAELN C[C@@H]1C[C@H]1NC(=O)c1cc(F)cc(Cl)c1O ZINC000131781069 385359930 /nfs/dbraw/zinc/35/99/30/385359930.db2.gz OGDGVALWHZZZKZ-MLUIRONXSA-N 0 2 243.665 2.323 10 0 BEAELN COC(=O)C=C(O)c1ccccc1OC(C)C ZINC000575359221 386758592 /nfs/dbraw/zinc/75/85/92/386758592.db2.gz WCKKKOOAYRLTKM-UHFFFAOYSA-N 0 2 236.267 2.220 10 0 BEAELN CCc1cccc(OCc2n[nH]c(=S)o2)c1 ZINC000064871929 387883923 /nfs/dbraw/zinc/88/39/23/387883923.db2.gz YTNPPPLBPXJBFU-UHFFFAOYSA-N 0 2 236.296 2.500 10 0 BEAELN Cc1ccc([C@@H](C)[NH2+]Cc2c[nH]nn2)c(C)c1 ZINC000296348351 388422978 /nfs/dbraw/zinc/42/29/78/388422978.db2.gz QWLWTCONFAMPCB-LLVKDONJSA-N 0 2 230.315 2.272 10 0 BEAELN O=C([O-])C[NH2+]c1ccc(N2CCCCC2)cc1 ZINC000057523885 132365900 /nfs/dbraw/zinc/36/59/00/132365900.db2.gz XDCSVGPOQVSDHS-UHFFFAOYSA-N 0 2 234.299 2.173 10 0 BEAELN O=c1[nH]nc(-c2csc(-c3ccccc3)n2)o1 ZINC000098082838 397812659 /nfs/dbraw/zinc/81/26/59/397812659.db2.gz XBTHSQXHHLBBSR-UHFFFAOYSA-N 0 2 245.263 2.153 10 0 BEAELN CC1=NN(c2ccc(Cl)cc2N)C(=O)[C@H]1C ZINC000103294909 168134114 /nfs/dbraw/zinc/13/41/14/168134114.db2.gz URDNGTLAZQAXDD-LURJTMIESA-N 0 2 237.690 2.281 10 0 BEAELN CC[C@@](C)([NH2+]c1ccc(OC)cc1)C(=O)[O-] ZINC000037952757 171175653 /nfs/dbraw/zinc/17/56/53/171175653.db2.gz QJIJTTSDIWKJCF-GFCCVEGCSA-N 0 2 223.272 2.360 10 0 BEAELN CCc1cc([NH2+]CCC(=O)[O-])ccc1OC ZINC000107287610 171767059 /nfs/dbraw/zinc/76/70/59/171767059.db2.gz AHHSCHUKSSOADK-UHFFFAOYSA-N 0 2 223.272 2.144 10 0 BEAELN CCn1cc(C(=O)O)c(=O)c2cc(F)c(C)cc21 ZINC000028766169 172156454 /nfs/dbraw/zinc/15/64/54/172156454.db2.gz ZCSWOYDEEZMOMR-UHFFFAOYSA-N 0 2 249.241 2.167 10 0 BEAELN COc1cccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)c1 ZINC000065347341 175235267 /nfs/dbraw/zinc/23/52/67/175235267.db2.gz UPDFJVSSPCFJHP-UHFFFAOYSA-N 0 2 244.250 2.038 10 0 BEAELN COc1ccccc1-c1c[nH+]c(N)c(C(=O)[O-])c1 ZINC000065347331 175309927 /nfs/dbraw/zinc/30/99/27/175309927.db2.gz AQSHIZXMOVRESG-UHFFFAOYSA-N 0 2 244.250 2.038 10 0 BEAELN C[C@@H](c1nccs1)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000083404297 176039340 /nfs/dbraw/zinc/03/93/40/176039340.db2.gz WJWXTQLUJPBBNW-DTWKUNHWSA-N 0 2 240.328 2.143 10 0 BEAELN C[C@@H](c1nccs1)[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000083404297 176039342 /nfs/dbraw/zinc/03/93/42/176039342.db2.gz WJWXTQLUJPBBNW-DTWKUNHWSA-N 0 2 240.328 2.143 10 0 BEAELN Cc1cnc([C@H](C)Nc2[nH+]cccc2C(=O)[O-])o1 ZINC000231746492 487473649 /nfs/dbraw/zinc/47/36/49/487473649.db2.gz VEYCTQGHNYPCMM-QMMMGPOBSA-N 0 2 247.254 2.249 10 0 BEAELN CCOCCC(=O)C=C(O)c1ccsc1 ZINC000106469578 582459602 /nfs/dbraw/zinc/45/96/02/582459602.db2.gz SBJQTLQIAFXUPP-UHFFFAOYSA-N 0 2 226.297 2.317 10 0 BEAELN Cc1cc(CC(C)C)cc(CC(=O)[O-])[nH+]1 ZINC000757135254 586427094 /nfs/dbraw/zinc/42/70/94/586427094.db2.gz FFHSRYQKYYGRLG-UHFFFAOYSA-N 0 2 207.273 2.216 10 0 BEAELN O=C([O-])c1ccn2cc(C3CCC3)[nH+]c2c1 ZINC000221665422 592437195 /nfs/dbraw/zinc/43/71/95/592437195.db2.gz SQYZDXOGASVLJT-UHFFFAOYSA-N 0 2 216.240 2.300 10 0 BEAELN CC(C)[C@H](C(=O)[O-])c1cccc2[nH+]ccn21 ZINC000082979576 644397879 /nfs/dbraw/zinc/39/78/79/644397879.db2.gz RVXLOMDJADQVAS-NSHDSACASA-N 0 2 218.256 2.159 10 0 BEAELN CC(C)[C@@H](C(=O)[O-])c1cn2c([nH+]1)CCCC2 ZINC000083037976 644399228 /nfs/dbraw/zinc/39/92/28/644399228.db2.gz VLAXNGFXQCDZFI-LLVKDONJSA-N 0 2 222.288 2.044 10 0 BEAELN CCCC[C@@H]([NH2+]CC(F)(F)CC)C(=O)[O-] ZINC000697615024 976852800 /nfs/dbraw/zinc/85/28/00/976852800.db2.gz ASLBJZURBQUEPE-MRVPVSSYSA-N 0 2 223.263 2.265 10 0 BEAELN Cc1csc2c1[nH]c(Cl)nc2=O ZINC000066055042 398138209 /nfs/dbraw/zinc/13/82/09/398138209.db2.gz PIGZFACYQCNGHF-UHFFFAOYSA-N 0 2 200.650 2.359 10 0 BEAELN O=c1[nH]nc(-c2cccc3ccccc32)o1 ZINC000001757101 342712246 /nfs/dbraw/zinc/71/22/46/342712246.db2.gz IKWOQGMVLATZJW-UHFFFAOYSA-N 0 2 212.208 2.183 10 0 BEAELN COC(=O)C=C(O)c1c(C)cccc1C ZINC000382701716 361977593 /nfs/dbraw/zinc/97/75/93/361977593.db2.gz OWCVERUGFUXLED-UHFFFAOYSA-N 0 2 206.241 2.049 10 0 BEAELN Cc1n[nH]c(NC(=O)[C@H]2C[C@H]2C2CCCCC2)n1 ZINC000163784547 136288919 /nfs/dbraw/zinc/28/89/19/136288919.db2.gz ZWMDRJOHYVEQIQ-QWRGUYRKSA-N 0 2 248.330 2.268 10 0 BEAELN O=C1CC(c2cccnc2)=NN1CC1CC1 ZINC000409436773 343839368 /nfs/dbraw/zinc/83/93/68/343839368.db2.gz AJDYFITZPDNERD-UHFFFAOYSA-N 0 2 215.256 2.061 10 0 BEAELN O=c1cc(-c2cccnc2)[nH]n1CC1CC1 ZINC000409436773 343839371 /nfs/dbraw/zinc/83/93/71/343839371.db2.gz AJDYFITZPDNERD-UHFFFAOYSA-N 0 2 215.256 2.061 10 0 BEAELN O=C(O)c1cn(C2CC2)c2ccccc2c1=O ZINC000028650926 344380658 /nfs/dbraw/zinc/38/06/58/344380658.db2.gz LKQCRNYORFBFHR-UHFFFAOYSA-N 0 2 229.235 2.035 10 0 BEAELN CCOC(=O)c1ccc(Cl)c(O)c1C#N ZINC000396144915 344618399 /nfs/dbraw/zinc/61/83/99/344618399.db2.gz QTWFJDBNLRYUSQ-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)c1cc(C#N)cc(O)c1Cl ZINC000396145000 344618194 /nfs/dbraw/zinc/61/81/94/344618194.db2.gz RPZPWTIHBNRLCX-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)Cc1cc(C)c(S)cc1C#N ZINC000396146101 344619739 /nfs/dbraw/zinc/61/97/39/344619739.db2.gz CBIJJBRBMVNIES-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)c1cc(C#N)cc(Cl)c1O ZINC000396148419 344622428 /nfs/dbraw/zinc/62/24/28/344622428.db2.gz ZQRZOHURCYFKRJ-UHFFFAOYSA-N 0 2 225.631 2.094 10 0 BEAELN CCOC(=O)Cc1cc(S)cc(C)c1C#N ZINC000396154712 344626514 /nfs/dbraw/zinc/62/65/14/344626514.db2.gz PNZYZFNZLRIRBQ-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCOC(=O)Cc1c(C)c(C#N)ccc1S ZINC000396155853 344627364 /nfs/dbraw/zinc/62/73/64/344627364.db2.gz QXIWFPBWXNETHY-UHFFFAOYSA-N 0 2 235.308 2.261 10 0 BEAELN CCc1cc(C#N)cc(CC(=O)OC)c1S ZINC000396163215 344635042 /nfs/dbraw/zinc/63/50/42/344635042.db2.gz POSLKRUUSBUWRC-UHFFFAOYSA-N 0 2 235.308 2.125 10 0 BEAELN C[C@H]1SCCS[C@@H]1C1=NC(=O)CN1 ZINC000235632746 344960478 /nfs/dbraw/zinc/96/04/78/344960478.db2.gz IJVZOKIGSWYJDU-VDTYLAMSSA-N 0 2 216.331 2.025 10 0 BEAELN CC1NC([C@@H]2SCCS[C@@H]2C)=NC1=O ZINC000235643719 344965043 /nfs/dbraw/zinc/96/50/43/344965043.db2.gz UOCUQSCAUYMFNC-RNFRBKRXSA-N 0 2 230.358 2.333 10 0 BEAELN CCOC(=O)[C@@H](C#N)CC(=O)c1ccccc1F ZINC000096304375 346108511 /nfs/dbraw/zinc/10/85/11/346108511.db2.gz SJBDFRUXIUOGMY-SECBINFHSA-N 0 2 249.241 2.101 10 0 BEAELN COc1ccccc1-c1nc(=S)o[nH]1 ZINC000061881134 346176463 /nfs/dbraw/zinc/17/64/63/346176463.db2.gz OFZRWDPJXXSLHP-UHFFFAOYSA-N 0 2 208.242 2.034 10 0 BEAELN Cc1cc(C=O)cc(Br)c1O ZINC000034307647 346244031 /nfs/dbraw/zinc/24/40/31/346244031.db2.gz HKPOOQQDKQNPCQ-UHFFFAOYSA-N 0 2 215.046 2.276 10 0 BEAELN C[NH2+]O[C@@]1(CC(=O)[O-])C[C@H](C)CC(C)(C)C1 ZINC000675052585 537963783 /nfs/dbraw/zinc/96/37/83/537963783.db2.gz BRNZZBXSMVNRMZ-BXKDBHETSA-N 0 2 229.320 2.197 10 0 BEAELN C[NH2+]O[C@]1(CC(=O)[O-])C[C@@H](C)CC(C)(C)C1 ZINC000675052586 537964362 /nfs/dbraw/zinc/96/43/62/537964362.db2.gz BRNZZBXSMVNRMZ-CABZTGNLSA-N 0 2 229.320 2.197 10 0 BEAELN CC(C(=O)C1CC1)=C(O)c1ccccc1 ZINC000083053882 538070439 /nfs/dbraw/zinc/07/04/39/538070439.db2.gz JJJRYNZELMNFMC-VIFPVBQESA-N 0 2 202.253 2.485 10 0 BEAELN O=C([O-])N1CCCCC[C@H]1c1c[nH+]c[nH]1 ZINC000616622402 351086139 /nfs/dbraw/zinc/08/61/39/351086139.db2.gz CGMNRLSNOWNBCV-VIFPVBQESA-N 0 2 209.249 2.005 10 0 BEAELN O=C([O-])N1CCCCC[C@H]1c1c[nH]c[nH+]1 ZINC000616622402 351086140 /nfs/dbraw/zinc/08/61/40/351086140.db2.gz CGMNRLSNOWNBCV-VIFPVBQESA-N 0 2 209.249 2.005 10 0 BEAELN O=C([O-])N1C[C@H](c2c[nH+]c[nH]2)Nc2ccccc21 ZINC000616686430 351257049 /nfs/dbraw/zinc/25/70/49/351257049.db2.gz ZGHCGKGURIYIHX-SNVBAGLBSA-N 0 2 244.254 2.061 10 0 BEAELN O=C([O-])N1C[C@H](c2c[nH]c[nH+]2)Nc2ccccc21 ZINC000616686430 351257050 /nfs/dbraw/zinc/25/70/50/351257050.db2.gz ZGHCGKGURIYIHX-SNVBAGLBSA-N 0 2 244.254 2.061 10 0 BEAELN FC1(F)CCC[C@H]1c1n[nH]c(=S)o1 ZINC000307227041 351675761 /nfs/dbraw/zinc/67/57/61/351675761.db2.gz CJUFSHPEQVXCKL-BYPYZUCNSA-N 0 2 206.217 2.261 10 0 BEAELN CCOC(=O)Cc1cc(C#N)cc(Cl)c1O ZINC000396148136 352477215 /nfs/dbraw/zinc/47/72/15/352477215.db2.gz MFOUXVJUIZLVDO-UHFFFAOYSA-N 0 2 239.658 2.023 10 0 BEAELN COC(=O)C1=C(O)c2ccccc2[C@@H](C)C1 ZINC000134153667 353832678 /nfs/dbraw/zinc/83/26/78/353832678.db2.gz HGCWKARZYRPXIW-KWQFWETISA-N 0 2 218.252 2.166 10 0 BEAELN CC(C)(NC(=O)C(F)(F)F)C(C)(F)F ZINC000405921989 355383970 /nfs/dbraw/zinc/38/39/70/355383970.db2.gz CLOVFGFCMHMTNF-UHFFFAOYSA-N 0 2 219.153 2.099 10 0 BEAELN Cc1[nH]c[nH+]c1-c1noc(C(F)F)c1C(=O)[O-] ZINC000675057473 538479825 /nfs/dbraw/zinc/47/98/25/538479825.db2.gz GWHDASBIBNZUGF-UHFFFAOYSA-N 0 2 243.169 2.009 10 0 BEAELN CCCc1onc(-c2[nH+]c[nH]c2C)c1C(=O)[O-] ZINC000675058145 538480485 /nfs/dbraw/zinc/48/04/85/538480485.db2.gz WZVHAVQGNIECIT-UHFFFAOYSA-N 0 2 235.243 2.024 10 0 BEAELN Cc1cn(C2(C(=O)[O-])CCC(F)(F)CC2)c[nH+]1 ZINC000584647413 358332284 /nfs/dbraw/zinc/33/22/84/358332284.db2.gz SLZITZKHAGJYKN-UHFFFAOYSA-N 0 2 244.241 2.181 10 0 BEAELN C[C@H]1CC[N@@H+](Cc2cc[nH]c2)C[C@H]1n1cc[nH+]c1 ZINC000246435449 359084407 /nfs/dbraw/zinc/08/44/07/359084407.db2.gz NDKNSLMEBJESOY-GXTWGEPZSA-N 0 2 244.342 2.294 10 0 BEAELN COC(=O)c1cc(Cl)c(O)cc1Cl ZINC000038284092 364382056 /nfs/dbraw/zinc/38/20/56/364382056.db2.gz VUOSYXHBPMMELM-UHFFFAOYSA-N 0 2 221.039 2.486 10 0 BEAELN CCOC(=O)[C@H](C#N)CC(=O)c1ccc(F)cc1 ZINC000115354059 368989785 /nfs/dbraw/zinc/98/97/85/368989785.db2.gz GFBQTPGTHDCGSS-JTQLQIEISA-N 0 2 249.241 2.101 10 0 BEAELN O=C([O-])[C@@H]1CCCCC[C@@H]1n1cc[nH+]c1 ZINC000062757423 182509036 /nfs/dbraw/zinc/50/90/36/182509036.db2.gz ZAKDGGKCWYDYJY-ZJUUUORDSA-N 0 2 208.261 2.089 10 0 BEAELN O=C([O-])c1cc(Cl)ccc1-n1cc[nH+]c1 ZINC000042801896 182555317 /nfs/dbraw/zinc/55/53/17/182555317.db2.gz WVQUFKXLBBAUSW-UHFFFAOYSA-N 0 2 222.631 2.224 10 0 BEAELN O=c1ccnc2c(-c3ccccc3)c[nH]n21 ZINC000100952585 183305549 /nfs/dbraw/zinc/30/55/49/183305549.db2.gz BKWUGUDGIFXDOX-UHFFFAOYSA-N 0 2 211.224 2.102 10 0 BEAELN O=c1ncn(-c2ccc(Cl)cc2Cl)[nH]1 ZINC000002523430 183309607 /nfs/dbraw/zinc/30/96/07/183309607.db2.gz IPXMDFKWUCOIEJ-UHFFFAOYSA-N 0 2 230.054 2.280 10 0 BEAELN Cc1nc(-c2ccccc2)c2c(=O)[nH]nc-2[nH]1 ZINC000089223005 383950311 /nfs/dbraw/zinc/95/03/11/383950311.db2.gz VKYKMTDEUCCKST-UHFFFAOYSA-N 0 2 226.239 2.034 10 0 BEAELN O=C([O-])[C@H]1CCCCN1c1[nH]c2ccccc2[nH+]1 ZINC000095077922 384354756 /nfs/dbraw/zinc/35/47/56/384354756.db2.gz GLFADZYZJDOYIC-LLVKDONJSA-N 0 2 245.282 2.006 10 0 BEAELN O=C([O-])c1cn(CCCc2ccccc2)c[nH+]1 ZINC000082542002 384741024 /nfs/dbraw/zinc/74/10/24/384741024.db2.gz NJURGXVKFUSKEM-UHFFFAOYSA-N 0 2 230.267 2.214 10 0 BEAELN COC(=O)c1ccc(O)c(Br)c1F ZINC000261077029 386007023 /nfs/dbraw/zinc/00/70/23/386007023.db2.gz QVYUPNAVVCFHRR-UHFFFAOYSA-N 0 2 249.035 2.080 10 0 BEAELN OCc1ccc(Br)c(O)c1Cl ZINC000575674842 387357676 /nfs/dbraw/zinc/35/76/76/387357676.db2.gz HHTLBPLKPGPJAK-UHFFFAOYSA-N 0 2 237.480 2.300 10 0 BEAELN C[C@H]1CC[C@@H]1c1[nH][nH]c(=O)c1Br ZINC000575601210 387362311 /nfs/dbraw/zinc/36/23/11/387362311.db2.gz OQHFOYJAAPKUSK-WHFBIAKZSA-N 0 2 231.093 2.391 10 0 BEAELN CC[C@H]1CC[C@H](C(=O)Nc2nc(C)n[nH]2)CC1 ZINC000249766050 388140989 /nfs/dbraw/zinc/14/09/89/388140989.db2.gz ILTPLWASSRQACN-MGCOHNPYSA-N 0 2 236.319 2.268 10 0 BEAELN CCc1[nH+]c2ccccc2n1CCCC(=O)[O-] ZINC000007466751 388219040 /nfs/dbraw/zinc/21/90/40/388219040.db2.gz ALGAQFNQOILORC-UHFFFAOYSA-N 0 2 232.283 2.464 10 0 BEAELN CC(C)[C@@H](C)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000037930777 167385365 /nfs/dbraw/zinc/38/53/65/167385365.db2.gz PBRFJOHJUQHHCP-MRVPVSSYSA-N 0 2 222.288 2.423 10 0 BEAELN CC(C)[C@@H](C)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000037930777 167385368 /nfs/dbraw/zinc/38/53/68/167385368.db2.gz PBRFJOHJUQHHCP-MRVPVSSYSA-N 0 2 222.288 2.423 10 0 BEAELN CC(C)[C@@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000020523632 167386052 /nfs/dbraw/zinc/38/60/52/167386052.db2.gz MZWRJMMAXLYVJG-MRVPVSSYSA-N 0 2 208.261 2.236 10 0 BEAELN O=C(NC1CCCC1)c1c(O)cc(F)cc1F ZINC000049446512 411234087 /nfs/dbraw/zinc/23/40/87/411234087.db2.gz PCXYBLXTPKAXOF-UHFFFAOYSA-N 0 2 241.237 2.343 10 0 BEAELN CCC(C)(C)Nc1[nH+]cccc1C(=O)[O-] ZINC000000930776 168302906 /nfs/dbraw/zinc/30/29/06/168302906.db2.gz IBFNTURSJCQQAE-UHFFFAOYSA-N 0 2 208.261 2.380 10 0 BEAELN CCOC(=O)c1cc2c(ccc(S)c2N)o1 ZINC000211601553 170293330 /nfs/dbraw/zinc/29/33/30/170293330.db2.gz UDDSPOXPLFLEGE-UHFFFAOYSA-N 0 2 237.280 2.480 10 0 BEAELN CCc1ncsc1-c1n[nH]c(=S)o1 ZINC000082422388 172033814 /nfs/dbraw/zinc/03/38/14/172033814.db2.gz PFBLQRCTXNZIAH-UHFFFAOYSA-N 0 2 213.287 2.418 10 0 BEAELN CCn1cc(C(=O)O)c(=O)c2cc(C)sc21 ZINC000033827791 172156253 /nfs/dbraw/zinc/15/62/53/172156253.db2.gz JLLCZRLPPPCXFR-UHFFFAOYSA-N 0 2 237.280 2.090 10 0 BEAELN COc1ccc(C(O)=CC(=O)C2CC2)c(OC)c1 ZINC000105450142 175053177 /nfs/dbraw/zinc/05/31/77/175053177.db2.gz XTQQHRPFSTVOPU-UHFFFAOYSA-N 0 2 248.278 2.256 10 0 BEAELN COc1ccc([NH2+][C@H](C(=O)[O-])C(C)C)cc1 ZINC000039320228 175154539 /nfs/dbraw/zinc/15/45/39/175154539.db2.gz XZUCJVTXERYPQH-NSHDSACASA-N 0 2 223.272 2.216 10 0 BEAELN C[C@H](c1nccs1)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000083404300 177053821 /nfs/dbraw/zinc/05/38/21/177053821.db2.gz WJWXTQLUJPBBNW-RKDXNWHRSA-N 0 2 240.328 2.143 10 0 BEAELN C[C@H](c1nccs1)[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000083404300 177053825 /nfs/dbraw/zinc/05/38/25/177053825.db2.gz WJWXTQLUJPBBNW-RKDXNWHRSA-N 0 2 240.328 2.143 10 0 BEAELN C[C@H]1CCC[C@@H](c2[nH]cc(C(=O)[O-])[nH+]2)C1 ZINC000051170662 177123594 /nfs/dbraw/zinc/12/35/94/177123594.db2.gz XNUUKZROEJYDEB-JGVFFNPUSA-N 0 2 208.261 2.402 10 0 BEAELN O=C([O-])c1[nH+]ccc2[nH]cc(Br)c21 ZINC000014986186 262712692 /nfs/dbraw/zinc/71/26/92/262712692.db2.gz BSDGCRRFFXKHMG-UHFFFAOYSA-N 0 2 241.044 2.024 10 0 BEAELN CCOC(=O)C=C(O)c1csc(C)c1 ZINC000381314160 582688808 /nfs/dbraw/zinc/68/88/08/582688808.db2.gz UQTFCUJSGNDLOC-UHFFFAOYSA-N 0 2 212.270 2.192 10 0 BEAELN CO[C@H](C)C(=O)C(C)=C(O)c1ccsc1 ZINC000725256949 538061026 /nfs/dbraw/zinc/06/10/26/538061026.db2.gz CCRUEDGQWOTBOU-HTQZYQBOSA-N 0 2 226.297 2.171 10 0 BEAELN O=C([O-])c1cn(C2CCCCCC2)c[nH+]1 ZINC000082533026 566409856 /nfs/dbraw/zinc/40/98/56/566409856.db2.gz GDGFTYKENNZVAO-UHFFFAOYSA-N 0 2 208.261 2.477 10 0 BEAELN COCCC(=O)C(C)=C(O)c1ccsc1 ZINC000382101886 582696771 /nfs/dbraw/zinc/69/67/71/582696771.db2.gz JGXYPHHMCWJHBM-MRVPVSSYSA-N 0 2 226.297 2.173 10 0 BEAELN C[C@H](C(=O)[O-])c1[nH+]ccn1-c1ccccc1 ZINC000215423493 591947494 /nfs/dbraw/zinc/94/74/94/591947494.db2.gz FJDUXQJSVRSTFT-VIFPVBQESA-N 0 2 216.240 2.060 10 0 BEAELN