smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H](c1ccc(F)cc1F)N1CCCC1 ZINC000070452787 259313020 /nfs/dbraw/zinc/31/30/20/259313020.db2.gz WVMNFPHWMOQFTK-LBPRGKRZSA-N 0 1 227.254 2.094 40 0 BEABMN N[C@@]1(C(=O)c2ccccc2)C[C@H]2CC[C@@H]1C2 ZINC000001560111 342702839 /nfs/dbraw/zinc/70/28/39/342702839.db2.gz WXMKFJNHLNQUQQ-SUHUHFCYSA-N 0 1 215.296 2.387 40 0 BEABMN CCOc1cc2c(cc1OC)C[N@@H+](C)CC2 ZINC000001665853 342707590 /nfs/dbraw/zinc/70/75/90/342707590.db2.gz GMOWSEYCUHCGNP-UHFFFAOYSA-N 0 1 221.300 2.082 40 0 BEABMN CCOc1cc2c(cc1OC)CN(C)CC2 ZINC000001665853 342707592 /nfs/dbraw/zinc/70/75/92/342707592.db2.gz GMOWSEYCUHCGNP-UHFFFAOYSA-N 0 1 221.300 2.082 40 0 BEABMN Nc1ccc2[nH]c(C[NH+]3CCCCC3)nc2c1 ZINC000005448564 342764255 /nfs/dbraw/zinc/76/42/55/342764255.db2.gz BOCXJGQDJLZNQU-UHFFFAOYSA-N 0 1 230.315 2.131 40 0 BEABMN Nc1n[nH]c(=S)n1-c1ccc(Cl)cc1 ZINC000013140104 342864071 /nfs/dbraw/zinc/86/40/71/342864071.db2.gz LFTXQTWZJPQRJA-UHFFFAOYSA-N 0 1 226.692 2.165 40 0 BEABMN CCCC[C@H](CC)C(=O)N1CCNC[C@@H]1C ZINC000054369954 343658638 /nfs/dbraw/zinc/65/86/38/343658638.db2.gz UZXUDMYHJNOLBS-RYUDHWBXSA-N 0 1 226.364 2.023 40 0 BEABMN CC(=O)c1c(N)sc2c1C[C@H]1CC[C@@H]2N1C ZINC000083744562 343662717 /nfs/dbraw/zinc/66/27/17/343662717.db2.gz JVVYEWFPMWXSTB-APPZFPTMSA-N 0 1 236.340 2.224 40 0 BEABMN Cc1cccc(N2N=C3CCCC3C2=O)c1 ZINC000100070235 179000767 /nfs/dbraw/zinc/00/07/67/179000767.db2.gz OBUHCWUJNZSHJL-UHFFFAOYSA-N 0 1 214.268 2.375 40 0 BEABMN Cc1cccc(-n2[nH]c3c(c2=O)CCC3)c1 ZINC000100070235 179000769 /nfs/dbraw/zinc/00/07/69/179000769.db2.gz OBUHCWUJNZSHJL-UHFFFAOYSA-N 0 1 214.268 2.375 40 0 BEABMN Cc1cc([NH2+][C@@H](C(=O)[O-])C(C)C)c(C)cc1N ZINC000223780467 187319748 /nfs/dbraw/zinc/31/97/48/187319748.db2.gz QKCFMCGIJYNWIO-GFCCVEGCSA-N 0 1 236.315 2.407 40 0 BEABMN Cc1cccnc1NS(=O)(=O)c1ccccc1 ZINC000006207061 179395812 /nfs/dbraw/zinc/39/58/12/179395812.db2.gz IABJPRGBIIDROW-UHFFFAOYSA-N 0 1 248.307 2.191 40 0 BEABMN Cc1nc([C@@H]2CCCCN2C)cc(N(C)C)n1 ZINC000072382317 180043350 /nfs/dbraw/zinc/04/33/50/180043350.db2.gz XGMMQXPZGQGAIZ-LBPRGKRZSA-N 0 1 234.347 2.008 40 0 BEABMN CCc1n[nH]c(Sc2ccc(C)cc2N)n1 ZINC000070462241 353258669 /nfs/dbraw/zinc/25/86/69/353258669.db2.gz LTFYZYWCYMDZMS-UHFFFAOYSA-N 0 1 234.328 2.409 40 0 BEABMN CCc1nc(Sc2ccc(C)cc2N)n[nH]1 ZINC000070462241 353258672 /nfs/dbraw/zinc/25/86/72/353258672.db2.gz LTFYZYWCYMDZMS-UHFFFAOYSA-N 0 1 234.328 2.409 40 0 BEABMN FCCn1nccc1CNCc1cccs1 ZINC000256053699 180936759 /nfs/dbraw/zinc/93/67/59/180936759.db2.gz SMUKJHMKHVBEOG-UHFFFAOYSA-N 0 1 239.319 2.204 40 0 BEABMN Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1 ZINC000013282284 188342491 /nfs/dbraw/zinc/34/24/91/188342491.db2.gz SNBBQZGVKQEBQT-UHFFFAOYSA-N 0 1 234.690 2.270 40 0 BEABMN N[C@H](c1ccc(F)cc1)c1ccccn1 ZINC000011737314 181630842 /nfs/dbraw/zinc/63/08/42/181630842.db2.gz ZGFGIMCENHJDFB-GFCCVEGCSA-N 0 1 202.232 2.269 40 0 BEABMN O=C1C2CCCC2=NN1c1ccc(F)cc1 ZINC000100072294 183254327 /nfs/dbraw/zinc/25/43/27/183254327.db2.gz UAWXKXBRSAKGQV-UHFFFAOYSA-N 0 1 218.231 2.206 40 0 BEABMN O=c1c2c([nH]n1-c1ccc(F)cc1)CCC2 ZINC000100072294 183254332 /nfs/dbraw/zinc/25/43/32/183254332.db2.gz UAWXKXBRSAKGQV-UHFFFAOYSA-N 0 1 218.231 2.206 40 0 BEABMN c1cc([C@H]2CCCN(Cc3cncs3)C2)n[nH]1 ZINC000121187296 183361855 /nfs/dbraw/zinc/36/18/55/183361855.db2.gz NDGZPNSUNNAHRK-JTQLQIEISA-N 0 1 248.355 2.246 40 0 BEABMN COC(=O)c1cc(Cl)cc2[nH]cnc21 ZINC000073633845 384025743 /nfs/dbraw/zinc/02/57/43/384025743.db2.gz YNWCMSGYTITKQT-UHFFFAOYSA-N 0 1 210.620 2.003 40 0 BEABMN FC(F)(F)c1nc[nH]c1Br ZINC000039118848 384106978 /nfs/dbraw/zinc/10/69/78/384106978.db2.gz BHAQQAXRVFYODC-UHFFFAOYSA-N 0 1 214.972 2.191 40 0 BEABMN Cc1c[nH]nc1[C@@H]1CN(C2CCCCC2)CCO1 ZINC000072381192 384217693 /nfs/dbraw/zinc/21/76/93/384217693.db2.gz YUBJCCKNWSOKGD-ZDUSSCGKSA-N 0 1 249.358 2.424 40 0 BEABMN O=C([O-])C[N@H+]1CCC[C@H]1C1CCCCC1 ZINC000012398649 384316300 /nfs/dbraw/zinc/31/63/00/384316300.db2.gz VPAULUYZUDTELY-NSHDSACASA-N 0 1 211.305 2.116 40 0 BEABMN c1csc(Cc2nc([C@@H]3CCCN3)no2)c1 ZINC000070947249 384483611 /nfs/dbraw/zinc/48/36/11/384483611.db2.gz TTXVDQDGPWEYMY-VIFPVBQESA-N 0 1 235.312 2.146 40 0 BEABMN Cc1cc(CNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n[nH]1 ZINC000019566698 384529346 /nfs/dbraw/zinc/52/93/46/384529346.db2.gz DTWHVABTAVGVOX-QJPTWQEYSA-N 0 1 247.342 2.161 40 0 BEABMN Cc1nc(-c2ccccc2F)c(N)n1C ZINC000100761188 384654136 /nfs/dbraw/zinc/65/41/36/384654136.db2.gz LPZJMMDEAOHNDC-UHFFFAOYSA-N 0 1 205.236 2.117 40 0 BEABMN Cc1nc(-c2cccc(F)c2)c(N)n1C ZINC000100761183 384654412 /nfs/dbraw/zinc/65/44/12/384654412.db2.gz WWSCSXSAXPXRCQ-UHFFFAOYSA-N 0 1 205.236 2.117 40 0 BEABMN O=Cc1cc(O)c(Br)cc1F ZINC000145668406 384782026 /nfs/dbraw/zinc/78/20/26/384782026.db2.gz ZIVHIZJMGKBLFK-UHFFFAOYSA-N 0 1 219.009 2.106 40 0 BEABMN Clc1ncnc2nc(-c3ccco3)[n-]c21 ZINC000096311635 384881610 /nfs/dbraw/zinc/88/16/10/384881610.db2.gz YQGCATYFCISGAC-UHFFFAOYSA-N 0 1 220.619 2.266 40 0 BEABMN CC1(C)C=C(NC[C@@H]2CCCO2)CC(=O)C1 ZINC000105028162 385032275 /nfs/dbraw/zinc/03/22/75/385032275.db2.gz LLXNVKOYNFZVQB-LBPRGKRZSA-N 0 1 223.316 2.028 40 0 BEABMN Clc1ccc2c(c1)[C@]1(CC2)COCCN1 ZINC000306145528 385994122 /nfs/dbraw/zinc/99/41/22/385994122.db2.gz HTBJMLQEJQRECZ-LBPRGKRZSA-N 0 1 223.703 2.101 40 0 BEABMN Cc1cc([NH2+][C@@H](C(=O)[O-])C(C)C)cc(C)c1N ZINC000223773619 386100821 /nfs/dbraw/zinc/10/08/21/386100821.db2.gz BGWCMBMQUJQUTR-GFCCVEGCSA-N 0 1 236.315 2.407 40 0 BEABMN O=Cc1cc(F)ccc1OCCN1CCCC1 ZINC000040541783 386219739 /nfs/dbraw/zinc/21/97/39/386219739.db2.gz QRVLAHXXRZIEAQ-UHFFFAOYSA-N 0 1 237.274 2.113 40 0 BEABMN CCc1ccc(CNCc2ccco2)n1C ZINC000226019523 386232817 /nfs/dbraw/zinc/23/28/17/386232817.db2.gz KOMVNBGMQWOCJC-UHFFFAOYSA-N 0 1 218.300 2.470 40 0 BEABMN O=C([O-])/C=C/c1[nH+]c(C2CC2)n2ccccc12 ZINC000049597246 386803544 /nfs/dbraw/zinc/80/35/44/386803544.db2.gz OWUHNOOVJOSGKU-VOTSOKGWSA-N 0 1 228.251 2.310 40 0 BEABMN O=C(C1CCCCC1=O)C(F)(F)Cl ZINC000102895921 387356289 /nfs/dbraw/zinc/35/62/89/387356289.db2.gz VVUYGRILYXZMFC-YFKPBYRVSA-N 0 1 210.607 2.146 40 0 BEABMN Cc1ccc(Cl)cc1N1CCN(C)CC1 ZINC000060313069 132368826 /nfs/dbraw/zinc/36/88/26/132368826.db2.gz CZDNHHVXXDEHKO-UHFFFAOYSA-N 0 1 224.735 2.400 40 0 BEABMN CCNc1ncc(CNCc2ccccc2)cn1 ZINC000062717511 398055878 /nfs/dbraw/zinc/05/58/78/398055878.db2.gz QHPCWRNOQMVNJW-UHFFFAOYSA-N 0 1 242.326 2.198 40 0 BEABMN CCNc1cc(C2CC2)nc(NC(C)(C)C)n1 ZINC000329064381 170041551 /nfs/dbraw/zinc/04/15/51/170041551.db2.gz XJQIQGNJVVQOPN-UHFFFAOYSA-N 0 1 234.347 2.418 40 0 BEABMN CC[C@@H]1N[C@H]1CCOCc1ccccc1 ZINC000169804293 171150178 /nfs/dbraw/zinc/15/01/78/171150178.db2.gz XYJHFZOMTQYRAI-STQMWFEESA-N 0 1 205.301 2.344 40 0 BEABMN CN1CCC[C@H](Cc2nccnc2Cl)C1 ZINC000072363343 173042927 /nfs/dbraw/zinc/04/29/27/173042927.db2.gz IBLDKRUXJUEPSM-SECBINFHSA-N 0 1 225.723 2.014 40 0 BEABMN CNCc1cc(-c2ccc(OC)cc2)on1 ZINC000035655533 173386323 /nfs/dbraw/zinc/38/63/23/173386323.db2.gz PTKVMTKOSPDJEV-UHFFFAOYSA-N 0 1 218.256 2.070 40 0 BEABMN COc1cc(OC)cc(-c2cc(=O)o[nH]2)c1 ZINC000071976552 175009867 /nfs/dbraw/zinc/00/98/67/175009867.db2.gz CCIJZJSQZJHZMP-UHFFFAOYSA-N 0 1 221.212 2.064 40 0 BEABMN COc1cc2nc(Cl)[nH]c2cc1F ZINC000238400021 175018818 /nfs/dbraw/zinc/01/88/18/175018818.db2.gz AINRQDAABZWABX-UHFFFAOYSA-N 0 1 200.600 2.364 40 0 BEABMN COc1ccc(-c2csc(CN)n2)cc1 ZINC000003709632 175038135 /nfs/dbraw/zinc/03/81/35/175038135.db2.gz FXYCGCXTHCHQNI-UHFFFAOYSA-N 0 1 220.297 2.277 40 0 BEABMN COc1ccc(CNCc2cn(C)nc2C)cc1 ZINC000002536050 175108094 /nfs/dbraw/zinc/10/80/94/175108094.db2.gz QTOWXMDBGVAMFO-UHFFFAOYSA-N 0 1 245.326 2.027 40 0 BEABMN COc1ccccc1[C@@H]1Cc2[nH]ncc2C(=O)C1 ZINC000008021442 175354255 /nfs/dbraw/zinc/35/42/55/175354255.db2.gz KPFSAIVYJYMCTJ-SECBINFHSA-N 0 1 242.278 2.331 40 0 BEABMN C[C@@H](CC(=O)N1CCN[C@@H](C)C1)CC(C)(C)C ZINC000071978900 177217304 /nfs/dbraw/zinc/21/73/04/177217304.db2.gz MAIZCWMVHAYQEK-RYUDHWBXSA-N 0 1 240.391 2.269 40 0 BEABMN C[C@H]1C[C@@H]2CCN(Cc3ccoc3)C[C@H]2O1 ZINC000096062526 177352483 /nfs/dbraw/zinc/35/24/83/177352483.db2.gz IVWWGXWOTVFSCP-WCFLWFBJSA-N 0 1 221.300 2.279 40 0 BEABMN C[C@H]1C[C@@H]2CCN(Cc3ccco3)C[C@H]2O1 ZINC000096062524 177352720 /nfs/dbraw/zinc/35/27/20/177352720.db2.gz JCOZIKHHYQOZHA-GMXVVIOVSA-N 0 1 221.300 2.279 40 0 BEABMN COC(=O)c1cc2cc(C(F)(F)F)c[nH]c-2n1 ZINC000642880800 487753961 /nfs/dbraw/zinc/75/39/61/487753961.db2.gz DWLBLJMDBZWFOT-UHFFFAOYSA-N 0 1 244.172 2.368 40 0 BEABMN C[C@H]1NCc2cc(Br)cnc21 ZINC000228965710 525013426 /nfs/dbraw/zinc/01/34/26/525013426.db2.gz YNDLMIJKIYOBET-RXMQYKEDSA-N 0 1 213.078 2.008 40 0 BEABMN Cc1cc(=O)n(CCCc2ccccc2)[nH]1 ZINC000005378575 980067899 /nfs/dbraw/zinc/06/78/99/980067899.db2.gz UKNIIQCTLSHOGP-UHFFFAOYSA-N 0 1 216.284 2.118 40 0 BEABMN Cc1cc(Cl)ccc1CN1CC[C@H](O)C1 ZINC000096311762 178065836 /nfs/dbraw/zinc/06/58/36/178065836.db2.gz MDKQATOBJXTWNJ-LBPRGKRZSA-N 0 1 225.719 2.215 40 0 BEABMN Cc1cc([NH2+][C@H](C(=O)[O-])C(C)C)c(C)cc1N ZINC000223780527 178184106 /nfs/dbraw/zinc/18/41/06/178184106.db2.gz QKCFMCGIJYNWIO-LBPRGKRZSA-N 0 1 236.315 2.407 40 0 BEABMN Cc1cc2nc(CO)[nH]c2c(Br)c1 ZINC000072219697 259318868 /nfs/dbraw/zinc/31/88/68/259318868.db2.gz DVUCUWXATJDJGN-UHFFFAOYSA-N 0 1 241.088 2.126 40 0 BEABMN CSc1n[nH]c(NC(=O)C2CCCCC2)n1 ZINC000016248659 342908570 /nfs/dbraw/zinc/90/85/70/342908570.db2.gz WQQAXXXFBNMRRU-UHFFFAOYSA-N 0 1 240.332 2.045 40 0 BEABMN Cc1cc(-n2cccn2)c2cccc([O-])c2[nH+]1 ZINC000021984891 343032124 /nfs/dbraw/zinc/03/21/24/343032124.db2.gz CGFXFJLDDGWLRC-UHFFFAOYSA-N 0 1 225.251 2.435 40 0 BEABMN O=C([O-])[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C1CC1 ZINC000026898133 343110597 /nfs/dbraw/zinc/11/05/97/343110597.db2.gz JBLUXZWVKSRNJN-KGLIPLIRSA-N 0 1 245.322 2.229 40 0 BEABMN CC(C)c1cc([C@@H]2CCC[N@@H+]2CC(=O)[O-])on1 ZINC000012397337 343094220 /nfs/dbraw/zinc/09/42/20/343094220.db2.gz HOPSMPWPNXXOQI-JTQLQIEISA-N 0 1 238.287 2.020 40 0 BEABMN CC(C)c1cc([C@@H]2CCC[N@H+]2CC(=O)[O-])on1 ZINC000012397337 343094221 /nfs/dbraw/zinc/09/42/21/343094221.db2.gz HOPSMPWPNXXOQI-JTQLQIEISA-N 0 1 238.287 2.020 40 0 BEABMN Nc1cc(-c2ccc(C(=O)[O-])cc2)cc[nH+]1 ZINC000036644177 343321778 /nfs/dbraw/zinc/32/17/78/343321778.db2.gz XFMVNSCWFBXSHC-UHFFFAOYSA-N 0 1 214.224 2.029 40 0 BEABMN CC(C)[N@@H+](CC(=O)[O-])Cc1ccsc1 ZINC000037994738 187262332 /nfs/dbraw/zinc/26/23/32/187262332.db2.gz SWWQIKIOAOKRBF-UHFFFAOYSA-N 0 1 213.302 2.043 40 0 BEABMN CCN(C(=O)CN1CCCC1)c1ccccc1 ZINC000047080883 344579278 /nfs/dbraw/zinc/57/92/78/344579278.db2.gz HDNMEZVLKNZXJS-UHFFFAOYSA-N 0 1 232.327 2.135 40 0 BEABMN Cc1cccc(CN2CCC[C@@H](O)C2)c1F ZINC000038539595 179073661 /nfs/dbraw/zinc/07/36/61/179073661.db2.gz MUTIVJHRCZZXJZ-GFCCVEGCSA-N 0 1 223.291 2.091 40 0 BEABMN Cc1nc2c(n1C[C@H]1CCOC1)CCCC2 ZINC000160730367 346462828 /nfs/dbraw/zinc/46/28/28/346462828.db2.gz 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0 1 233.311 2.434 40 0 BEABMN CC(C)=C(C)CNc1ncnc2[nH]cnc21 ZINC000098174867 188322362 /nfs/dbraw/zinc/32/23/62/188322362.db2.gz BKGFHLHLTIGRID-UHFFFAOYSA-N 0 1 217.276 2.121 40 0 BEABMN CC(C)Cc1nc([C@@H](N)c2ccc(F)cc2)n[nH]1 ZINC000095533341 188320407 /nfs/dbraw/zinc/32/04/07/188320407.db2.gz CUOPOOKPMSQHTL-LBPRGKRZSA-N 0 1 248.305 2.190 40 0 BEABMN CC(C)Cn1cc(CNCc2cccn2C)cn1 ZINC000256054135 188370192 /nfs/dbraw/zinc/37/01/92/188370192.db2.gz VBGSMGMSVFYPKS-UHFFFAOYSA-N 0 1 246.358 2.167 40 0 BEABMN CC[C@H]1c2cc(O)c(OC)cc2CCN1C ZINC000001719352 359632344 /nfs/dbraw/zinc/63/23/44/359632344.db2.gz LSSNGUXKALZUIF-NSHDSACASA-N 0 1 221.300 2.340 40 0 BEABMN NC1(C(=O)OCc2ccccc2)CCCC1 ZINC000057681156 181331091 /nfs/dbraw/zinc/33/10/91/181331091.db2.gz LXWREXKYHMWQRO-UHFFFAOYSA-N 0 1 219.284 2.001 40 0 in-vitro BEABMN Cc1[nH]nc2cc(Br)ccc12 ZINC000063360780 368335044 /nfs/dbraw/zinc/33/50/44/368335044.db2.gz SYIWSQITNNPRFY-ZETCQYMHSA-N 0 1 211.062 2.282 40 0 BEABMN CCCc1c(Cl)[nH]nc1C(=O)OCC 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384214042 /nfs/dbraw/zinc/21/40/42/384214042.db2.gz GRWKRYOMXMVRKK-OAHLLOKOSA-N 0 1 246.354 2.300 40 0 BEABMN C[C@@H]1CCCN(c2cc(C3CC3)nc(N)n2)C1 ZINC000078404612 384443315 /nfs/dbraw/zinc/44/33/15/384443315.db2.gz LEUPOUHAXVHUFO-SECBINFHSA-N 0 1 232.331 2.173 40 0 BEABMN Cc1cnc(N2CCC[C@H](C)C2)c(N)c1 ZINC000085425104 384520444 /nfs/dbraw/zinc/52/04/44/384520444.db2.gz NCUHGQFGMRDZQU-VIFPVBQESA-N 0 1 205.305 2.209 40 0 BEABMN Cc1cc(CNC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)n[nH]1 ZINC000019566695 384529636 /nfs/dbraw/zinc/52/96/36/384529636.db2.gz DTWHVABTAVGVOX-TUAOUCFPSA-N 0 1 247.342 2.161 40 0 BEABMN OC[C@@H](c1ccc(F)c(F)c1)N1CCCC1 ZINC000070453249 384563759 /nfs/dbraw/zinc/56/37/59/384563759.db2.gz HCYAJXNBVBUXHX-LBPRGKRZSA-N 0 1 227.254 2.094 40 0 BEABMN Cc1nc(Sc2ccc(C)cc2N)n[nH]1 ZINC000041062481 384600622 /nfs/dbraw/zinc/60/06/22/384600622.db2.gz PHWHLQUDQAWTAS-UHFFFAOYSA-N 0 1 220.301 2.155 40 0 BEABMN Cc1n[nH]c(Sc2ccc(C)cc2N)n1 ZINC000041062481 384600628 /nfs/dbraw/zinc/60/06/28/384600628.db2.gz PHWHLQUDQAWTAS-UHFFFAOYSA-N 0 1 220.301 2.155 40 0 BEABMN CC[N@H+]1CCC[C@@H]1c1ccc(NC)nc1 ZINC000072212467 385074741 /nfs/dbraw/zinc/07/47/41/385074741.db2.gz SPGOTUDTFXBETB-LLVKDONJSA-N 0 1 205.305 2.280 40 0 BEABMN CNc1ncc(CN[C@@H](C)c2ccccc2)cn1 ZINC000062717433 385712973 /nfs/dbraw/zinc/71/29/73/385712973.db2.gz HKOSUBSHGFVTOQ-NSHDSACASA-N 0 1 242.326 2.369 40 0 BEABMN Clc1ccc2c(c1)CC[C@]21COCCN1 ZINC000306145792 385994007 /nfs/dbraw/zinc/99/40/07/385994007.db2.gz QHWLSOZPXFURBL-LBPRGKRZSA-N 0 1 223.703 2.101 40 0 BEABMN CCc1ccc(CNCc2ccco2)[nH]1 ZINC000226019330 386231984 /nfs/dbraw/zinc/23/19/84/386231984.db2.gz JEIYOQUOQNBKPF-UHFFFAOYSA-N 0 1 204.273 2.460 40 0 BEABMN O=Cc1cc(C(F)(F)F)cc(C=O)c1O ZINC000197160750 386557275 /nfs/dbraw/zinc/55/72/75/386557275.db2.gz CTRYVVDGUDKJRD-UHFFFAOYSA-N 0 1 218.130 2.036 40 0 BEABMN NCc1cc(-c2cccc(Cl)c2)on1 ZINC000040175375 387648954 /nfs/dbraw/zinc/64/89/54/387648954.db2.gz GLWAOUGBPNPXJW-UHFFFAOYSA-N 0 1 208.648 2.454 40 0 BEABMN O=Cc1cccc(F)c1OCCN1CCCC1 ZINC000040541778 387783914 /nfs/dbraw/zinc/78/39/14/387783914.db2.gz XMMJECDFDADDTC-UHFFFAOYSA-N 0 1 237.274 2.113 40 0 BEABMN Cc1c(CNCc2ccc(F)s2)cnn1C ZINC000256054195 387862763 /nfs/dbraw/zinc/86/27/63/387862763.db2.gz VHPZETMMOZKGRN-UHFFFAOYSA-N 0 1 239.319 2.219 40 0 BEABMN CC(C)c1nc([C@@H](N)c2ccc(F)cc2)n[nH]1 ZINC000095533245 388776844 /nfs/dbraw/zinc/77/68/44/388776844.db2.gz TYFQJSGHGKKBAD-JTQLQIEISA-N 0 1 234.278 2.115 40 0 BEABMN CC(C)c1nc([C@H](N)c2ccc(F)cc2)n[nH]1 ZINC000095533244 388777205 /nfs/dbraw/zinc/77/72/05/388777205.db2.gz TYFQJSGHGKKBAD-SNVBAGLBSA-N 0 1 234.278 2.115 40 0 BEABMN CC(C)[C@@H](C(=O)[O-])[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000011864819 167345807 /nfs/dbraw/zinc/34/58/07/167345807.db2.gz GOUFZXZRYVCGNY-AXFHLTTASA-N 0 1 213.321 2.074 40 0 BEABMN CC(C)[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1 ZINC000001760775 167345811 /nfs/dbraw/zinc/34/58/11/167345811.db2.gz BLRQXMHAGNJVHO-LBPRGKRZSA-N 0 1 221.300 2.228 40 0 biogenic,in-vitro BEABMN CC1=C[C@H](c2ccccc2F)n2ncnc2N1 ZINC000004124486 168132284 /nfs/dbraw/zinc/13/22/84/168132284.db2.gz ATHBHWXZVZIRJS-LLVKDONJSA-N 0 1 230.246 2.336 40 0 BEABMN CCOC(=O)c1cc(=O)c2cccc(C)c2[nH]1 ZINC000005479674 170290702 /nfs/dbraw/zinc/29/07/02/170290702.db2.gz JOSLIOLRRAVHGW-UHFFFAOYSA-N 0 1 231.251 2.013 40 0 BEABMN CCOCCN1CCCC[C@@H]1c1n[nH]cc1C ZINC000257260432 170397947 /nfs/dbraw/zinc/39/79/47/170397947.db2.gz LCUUZVGZSSCPFU-GFCCVEGCSA-N 0 1 237.347 2.282 40 0 BEABMN CC[C@@H]1c2cc(O)c(OC)cc2CCN1C ZINC000003847412 171162099 /nfs/dbraw/zinc/16/20/99/171162099.db2.gz LSSNGUXKALZUIF-LLVKDONJSA-N 0 1 221.300 2.340 40 0 BEABMN C[N@H+]1CCC[C@@](C(=O)[O-])(c2ccccc2)CC1 ZINC000001593286 173036372 /nfs/dbraw/zinc/03/63/72/173036372.db2.gz RJTBKADDKPPZOZ-AWEZNQCLSA-N 0 1 233.311 2.125 40 0 BEABMN COc1ccc([C@@H](N)c2ccccn2)cc1 ZINC000011737333 175180284 /nfs/dbraw/zinc/18/02/84/175180284.db2.gz 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2.094 40 0 BEABMN CCC[C@]1(C)NCCO[C@@]1(O)c1ccccc1 ZINC000001622226 342706224 /nfs/dbraw/zinc/70/62/24/342706224.db2.gz OUPZQTOWDCRSCT-KBPBESRZSA-N 0 1 235.327 2.010 40 0 BEABMN CCC[C@]1(C)NCCO[C@]1(O)c1ccccc1 ZINC000001622224 342706310 /nfs/dbraw/zinc/70/63/10/342706310.db2.gz OUPZQTOWDCRSCT-UONOGXRCSA-N 0 1 235.327 2.010 40 0 BEABMN Cc1nn(C)cc1CNCc1ccc(F)cc1 ZINC000002536051 342723172 /nfs/dbraw/zinc/72/31/72/342723172.db2.gz HCWRWDXQGNOZND-UHFFFAOYSA-N 0 1 233.290 2.157 40 0 BEABMN Cc1cc(N2CCCCC2)[nH+]cc1C(=O)[O-] ZINC000072221147 259319453 /nfs/dbraw/zinc/31/94/53/259319453.db2.gz QTCNJLTWRAHQET-UHFFFAOYSA-N 0 1 220.272 2.079 40 0 BEABMN Cc1cc(C(=O)[O-])c[nH+]c1N1CCCCCC1 ZINC000072222479 259319995 /nfs/dbraw/zinc/31/99/95/259319995.db2.gz LGNJFTUGGBICHH-UHFFFAOYSA-N 0 1 234.299 2.469 40 0 BEABMN Clc1n[nH]c2cc(Br)ccc12 ZINC000328984539 398296953 /nfs/dbraw/zinc/29/69/53/398296953.db2.gz HOYWHZLJJLSMSI-YFKPBYRVSA-N 0 1 231.480 2.458 40 0 BEABMN CN1c2ccccc2-c2ccccc2[C@@H](N)C1=O ZINC000042684429 362017219 /nfs/dbraw/zinc/01/72/19/362017219.db2.gz SWCIHHYNMAJVKX-CQSZACIVSA-N 0 1 238.290 2.330 40 0 BEABMN CC(O)=C1C[C@@H](c2ccc(F)cc2)OC1=O ZINC000057514575 187272859 /nfs/dbraw/zinc/27/28/59/187272859.db2.gz LVAJVEXGXPATDJ-QWRGUYRKSA-N 0 1 222.215 2.019 40 0 BEABMN Cc1cccc(CN2CC[C@H]3C[C@H](C)O[C@@H]3C2)n1 ZINC000096046016 179082703 /nfs/dbraw/zinc/08/27/03/179082703.db2.gz GDUVXQZJDDWPBZ-KCQAQPDRSA-N 0 1 246.354 2.389 40 0 BEABMN CC(O)=C1C[C@H](c2ccc(F)cc2)OC1=O ZINC000057514569 259391725 /nfs/dbraw/zinc/39/17/25/259391725.db2.gz LVAJVEXGXPATDJ-WDEREUQCSA-N 0 1 222.215 2.019 40 0 BEABMN Cc1cc(CN(C)C)n(-c2ccccc2)n1 ZINC000005793225 346630335 /nfs/dbraw/zinc/63/03/35/346630335.db2.gz DYNAQCHWXOVFJL-UHFFFAOYSA-N 0 1 215.300 2.242 40 0 BEABMN Cc1ccccc1C[N@@H+](CC(=O)[O-])C1CC1 ZINC000032013396 179272176 /nfs/dbraw/zinc/27/21/76/179272176.db2.gz OYJVYSQGLLMCJH-UHFFFAOYSA-N 0 1 219.284 2.044 40 0 BEABMN C[C@H]([NH3+])c1nc2ccc(Br)cc2[nH]1 ZINC000037441126 348585089 /nfs/dbraw/zinc/58/50/89/348585089.db2.gz HLIXKZWWISMBDS-YFKPBYRVSA-N 0 1 240.104 2.345 40 0 BEABMN Fc1cccc(-c2n[nH]c(-c3cnccn3)n2)c1 ZINC000040164163 350357809 /nfs/dbraw/zinc/35/78/09/350357809.db2.gz BKNNPEGEDMJCRG-UHFFFAOYSA-N 0 1 241.229 2.068 40 0 BEABMN Cc1oc(-c2cccc(C)c2)nc1CN ZINC000041211085 350577878 /nfs/dbraw/zinc/57/78/78/350577878.db2.gz ISPBCBBZYAKIFX-UHFFFAOYSA-N 0 1 202.257 2.417 40 0 BEABMN O=C(c1ccccc1)c1c(O)cc(O)cc1O ZINC000000896127 351942824 /nfs/dbraw/zinc/94/28/24/351942824.db2.gz CPEXFJVZFNYXGU-UHFFFAOYSA-N 0 1 230.219 2.034 40 0 in-vitro BEABMN CCc1n[nH]c(Sc2ccc(N)cc2C)n1 ZINC000070462271 353259219 /nfs/dbraw/zinc/25/92/19/353259219.db2.gz YXIUBHQLNNKIKY-UHFFFAOYSA-N 0 1 234.328 2.409 40 0 BEABMN CCc1nc(Sc2ccc(N)cc2C)n[nH]1 ZINC000070462271 353259221 /nfs/dbraw/zinc/25/92/21/353259221.db2.gz YXIUBHQLNNKIKY-UHFFFAOYSA-N 0 1 234.328 2.409 40 0 BEABMN COc1ccc(C[C@H]2CN(C(C)C)CCO2)cc1 ZINC000257227351 188370105 /nfs/dbraw/zinc/37/01/05/188370105.db2.gz FOWXUCQHVIJVFE-HNNXBMFYSA-N 0 1 249.354 2.347 40 0 BEABMN Fc1cncc(-c2noc([C@H]3CCCCN3)n2)c1 ZINC000095096659 181019141 /nfs/dbraw/zinc/01/91/41/181019141.db2.gz YLWRSEFEVJATMX-SNVBAGLBSA-N 0 1 248.261 2.085 40 0 BEABMN Fc1cncc(-c2noc([C@@H]3CCCCN3)n2)c1 ZINC000095096658 181020034 /nfs/dbraw/zinc/02/00/34/181020034.db2.gz YLWRSEFEVJATMX-JTQLQIEISA-N 0 1 248.261 2.085 40 0 BEABMN CN1[C@H]2CCCC[C@H]2[N@H+](C)[C@H]2CCCC[C@@H]21 ZINC000169657688 360780718 /nfs/dbraw/zinc/78/07/18/360780718.db2.gz LODHMOLPIMTBHV-XDQVBPFNSA-N 0 1 222.376 2.486 40 0 BEABMN N[C@H]1C(=O)N(c2ccccc2)C12CCCCC2 ZINC000256055059 370639039 /nfs/dbraw/zinc/63/90/39/370639039.db2.gz YYNSQSDLHOMIHV-LBPRGKRZSA-N 0 1 230.311 2.063 40 0 BEABMN O=C([O-])CCCCc1nc2ccc(F)cc2[nH]1 ZINC000037438933 383978685 /nfs/dbraw/zinc/97/86/85/383978685.db2.gz AGDXEVYAKGNGAY-UHFFFAOYSA-N 0 1 236.246 2.499 40 0 BEABMN Brc1n[nH]c2nc3ccccc3nc12 ZINC000003852654 384032100 /nfs/dbraw/zinc/03/21/00/384032100.db2.gz BMRFASPWLHORNE-UHFFFAOYSA-N 0 1 249.071 2.269 40 0 BEABMN Cc1cn[nH]c1C1CCN(C(=O)C(C)C)CC1 ZINC000072361224 384213078 /nfs/dbraw/zinc/21/30/78/384213078.db2.gz PQYWWHWVNHREST-UHFFFAOYSA-N 0 1 235.331 2.080 40 0 BEABMN CC(C)N1CCO[C@H](c2cc3cccnc3[nH]2)C1 ZINC000072381400 384217183 /nfs/dbraw/zinc/21/71/83/384217183.db2.gz IYDIYSWPPOSSOL-ZDUSSCGKSA-N 0 1 245.326 2.345 40 0 BEABMN Cc1cc(CCC(=O)[O-])cc([C@H]2CCC[N@@H+]2C)n1 ZINC000072384583 384499638 /nfs/dbraw/zinc/49/96/38/384499638.db2.gz WYWSUISYDFUGLB-CYBMUJFWSA-N 0 1 248.326 2.174 40 0 BEABMN NCc1coc(-c2ccc(Cl)cc2)n1 ZINC000019723002 384536042 /nfs/dbraw/zinc/53/60/42/384536042.db2.gz BFHJJQJWZYWQSL-UHFFFAOYSA-N 0 1 208.648 2.454 40 0 BEABMN Cc1nc(Sc2ccc(Cl)cc2N)n[nH]1 ZINC000041062467 384599162 /nfs/dbraw/zinc/59/91/62/384599162.db2.gz RHZXMYHHYYVWLJ-UHFFFAOYSA-N 0 1 240.719 2.500 40 0 BEABMN Cc1n[nH]c(Sc2ccc(Cl)cc2N)n1 ZINC000041062467 384599168 /nfs/dbraw/zinc/59/91/68/384599168.db2.gz RHZXMYHHYYVWLJ-UHFFFAOYSA-N 0 1 240.719 2.500 40 0 BEABMN 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