smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)[nH]c(CNc2ncnc(C)c2F)n1 ZINC001548453727 987040914 /nfs/dbraw/zinc/04/09/14/987040914.db2.gz ZADRHXLDDGQSDJ-UHFFFAOYSA-N 0 0 249.249 1.340 40 0 BDABRN Cc1c(-c2ccnc3cc(N)nn32)cnn1C ZINC001548918925 988848376 /nfs/dbraw/zinc/84/83/76/988848376.db2.gz RQDNFIXGSXJLIQ-UHFFFAOYSA-N 0 0 228.259 1.020 40 0 BDABRN CCCN(CCC)C(=O)c1cn(C)nc1N ZINC001548919111 988849775 /nfs/dbraw/zinc/84/97/75/988849775.db2.gz DJKUFSOKBMNBGL-UHFFFAOYSA-N 0 0 224.308 1.265 40 0 BDABRN C[C@H]1CCCCN1C(=O)c1cn(C)nc1N ZINC001548919110 988851552 /nfs/dbraw/zinc/85/15/52/988851552.db2.gz DGFMPZPFWNHGKK-QMMMGPOBSA-N 0 0 222.292 1.017 40 0 BDABRN COC(=O)c1ccnc(C(=O)OC(C)(C)C)c1 ZINC001542984499 990678642 /nfs/dbraw/zinc/67/86/42/990678642.db2.gz CLGCVNVRKYTSOW-UHFFFAOYSA-N 0 0 237.255 1.824 40 0 BDABRN Cc1cc(O)cc(=O)n1CCc1ccccn1 ZINC001547200734 990763448 /nfs/dbraw/zinc/76/34/48/990763448.db2.gz AZTBCFXWNJWWAX-UHFFFAOYSA-N 0 0 230.267 1.500 40 0 BDABRN CCC(=O)NC1CCc2nc(N)sc2C1 ZINC001560405341 991469354 /nfs/dbraw/zinc/46/93/54/991469354.db2.gz ILLDXFSHEHFOFY-UHFFFAOYSA-N 0 0 224.309 1.272 40 0 BDABRN Cn1[nH]c(=O)c2cc(Br)ccc21 ZINC000258243944 349501634 /nfs/dbraw/zinc/50/16/34/349501634.db2.gz NKNOQTRXIPWQKR-UHFFFAOYSA-N 0 0 227.061 1.629 40 0 BDABRN Cc1cc(Cc2cccc3c2OCO3)c(=O)[nH]n1 ZINC000199784471 178059216 /nfs/dbraw/zinc/05/92/16/178059216.db2.gz FKYNJIZPUYJUCT-UHFFFAOYSA-N 0 0 244.250 1.398 40 0 BDABRN Cc1nc([C@H]2CCCN2c2cc(C)ncn2)no1 ZINC000072357280 178114308 /nfs/dbraw/zinc/11/43/08/178114308.db2.gz IEGKPJKJTQFECI-SNVBAGLBSA-N 0 0 245.286 1.818 40 0 BDABRN CSc1nccc(N[C@H]2CC[C@H](O)CC2)n1 ZINC000242581731 187329770 /nfs/dbraw/zinc/32/97/70/187329770.db2.gz ODFSDGGAZHZORF-KYZUINATSA-N 0 0 239.344 1.914 40 0 BDABRN CCn1nc(C)cc1NCc1cn(C)nc1C ZINC000256051609 187330338 /nfs/dbraw/zinc/33/03/38/187330338.db2.gz JWBOWAZCULVNMY-UHFFFAOYSA-N 0 0 233.319 1.865 40 0 BDABRN Cc1cc(NCc2cnn(C)c2C)n(C)n1 ZINC000161801244 178175780 /nfs/dbraw/zinc/17/57/80/178175780.db2.gz ILZYOZOUXKOGFA-UHFFFAOYSA-N 0 0 219.292 1.383 40 0 BDABRN Cc1cc2c(c(=O)n1CCO)C=C[C@H](C(C)C)O2 ZINC000257206038 178282543 /nfs/dbraw/zinc/28/25/43/178282543.db2.gz BBPADPSVMJECKH-GFCCVEGCSA-N 0 0 249.310 1.579 40 0 BDABRN Cc1cc2nc3sc(=N)n(N)c3nc2cc1C ZINC000005926903 178303912 /nfs/dbraw/zinc/30/39/12/178303912.db2.gz XLLWQTHBXUTWHA-UHFFFAOYSA-N 0 0 245.311 1.456 40 0 BDABRN Cc1ccc(C(=O)NCCc2c[nH]cn2)cc1 ZINC000006427510 398251677 /nfs/dbraw/zinc/25/16/77/398251677.db2.gz MFZKDTGNPGVFIH-UHFFFAOYSA-N 0 0 229.283 1.691 40 0 BDABRN Cc1ccc(-n2cnc(C(N)=O)c2)c(C)c1 ZINC000095094097 178347362 /nfs/dbraw/zinc/34/73/62/178347362.db2.gz LIMLEVMVDJYFDG-UHFFFAOYSA-N 0 0 215.256 1.588 40 0 BDABRN Cc1ccc(-n2nc(N)c(Cl)n2)cc1 ZINC000089262516 178348733 /nfs/dbraw/zinc/34/87/33/178348733.db2.gz NCJUSLNFGNTDBT-UHFFFAOYSA-N 0 0 208.652 1.811 40 0 BDABRN COc1ccc(C[C@H]2C[NH2+]CCO2)cc1 ZINC000071510379 259314874 /nfs/dbraw/zinc/31/48/74/259314874.db2.gz OFXHUYLLJDWILQ-LBPRGKRZSA-N 0 0 207.273 1.226 40 0 BDABRN Nc1ccc2c(Br)nccc2n1 ZINC000072206804 259314480 /nfs/dbraw/zinc/31/44/80/259314480.db2.gz CTDCMWMZSBRQFY-UHFFFAOYSA-N 0 0 224.061 1.975 40 0 BDABRN O=C([O-])C[C@H](c1ccccc1)[C@H]1CCC[NH2+]1 ZINC000072208301 259315515 /nfs/dbraw/zinc/31/55/15/259315515.db2.gz QIXICHKICLPKEU-VXGBXAGGSA-N 0 0 219.284 1.997 40 0 BDABRN O=c1nc(-c2ccc3ncccc3c2)cc[nH]1 ZINC000072207322 259315217 /nfs/dbraw/zinc/31/52/17/259315217.db2.gz OUKCUGOKCCCPEV-UHFFFAOYSA-N 0 0 223.235 1.985 40 0 BDABRN CC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2O1 ZINC000000271010 342681878 /nfs/dbraw/zinc/68/18/78/342681878.db2.gz AXMUMLFAYKZKIC-SKDRFNHKSA-N 0 0 235.283 1.741 40 0 BDABRN COC(=O)c1cc(N)ccc1COC(C)C ZINC000072209173 259315886 /nfs/dbraw/zinc/31/58/86/259315886.db2.gz WOXJCZBBMLHTPH-UHFFFAOYSA-N 0 0 223.272 1.980 40 0 BDABRN CCN(C)S(=O)(=O)c1c[nH]ccc1=S ZINC000072210638 259317608 /nfs/dbraw/zinc/31/76/08/259317608.db2.gz YOMDFMIRFGBABH-UHFFFAOYSA-N 0 0 232.330 1.011 40 0 BDABRN NN=c1ncc(-c2nc3ccccc3o2)c[nH]1 ZINC000000825919 342693395 /nfs/dbraw/zinc/69/33/95/342693395.db2.gz QTYUEAYKYBXRKE-UHFFFAOYSA-N 0 0 227.227 1.570 40 0 BDABRN Cc1nonc1-c1ccc2c(c1)OCO2 ZINC000001555771 342702829 /nfs/dbraw/zinc/70/28/29/342702829.db2.gz JDRWPNQVTOFMPA-UHFFFAOYSA-N 0 0 204.185 1.774 40 0 BDABRN CSc1cnn(-c2ccccc2)[n+]1[O-] ZINC000001581756 342704314 /nfs/dbraw/zinc/70/43/14/342704314.db2.gz MCEBPNGCGPHPLO-UHFFFAOYSA-N 0 0 207.258 1.228 40 0 BDABRN Cc1cc(-n2nnc3ccccc3c2=O)on1 ZINC000001590453 342704684 /nfs/dbraw/zinc/70/46/84/342704684.db2.gz ZSGZHKSNELGBFT-UHFFFAOYSA-N 0 0 228.211 1.077 40 0 BDABRN CN1c2ccc(O)cc2[C@]2(C)CC(=O)N(C)[C@H]12 ZINC000001626189 342706194 /nfs/dbraw/zinc/70/61/94/342706194.db2.gz OUOZACPLMOXOSK-STQMWFEESA-N 0 0 232.283 1.288 40 0 BDABRN c1nn([C@H]2CCCCO2)c2ncnc(N3CC3)c12 ZINC000001676901 342708190 /nfs/dbraw/zinc/70/81/90/342708190.db2.gz WOWVNYFKIVFUJC-SNVBAGLBSA-N 0 0 245.286 1.345 40 0 in-vitro BDABRN CC(C)C(=O)OCCOC(=O)C(C)C ZINC000001685557 342709040 /nfs/dbraw/zinc/70/90/40/342709040.db2.gz IYBSIHJRXJGTMU-UHFFFAOYSA-N 0 0 202.250 1.385 40 0 BDABRN CC(C)(C)[C@@H](NO)[C@@H](O)N1CCCCC1 ZINC000001704720 342710171 /nfs/dbraw/zinc/71/01/71/342710171.db2.gz UXUMECWATOLKFW-VHSXEESVSA-N 0 0 216.325 1.184 40 0 BDABRN C/C=C/[C@@H](C)C1(C(C)C)C(=O)NC(=O)NC1=O ZINC000001714808 342710778 /nfs/dbraw/zinc/71/07/78/342710778.db2.gz PJSDNMFLJOJTPY-HQZHTGGTSA-N 0 0 238.287 1.207 40 0 BDABRN CCOc1ncc(Cl)c(OCC)n1 ZINC000001718952 342711219 /nfs/dbraw/zinc/71/12/19/342711219.db2.gz MQFCNDOUXGOCKO-UHFFFAOYSA-N 0 0 202.641 1.927 40 0 BDABRN CCN(CC)c1cc[nH+]cc1S(=O)(=O)[O-] ZINC000072210679 259317496 /nfs/dbraw/zinc/31/74/96/259317496.db2.gz UUIGJSUDHQDPBN-UHFFFAOYSA-N 0 0 230.289 1.175 40 0 BDABRN CCOc1ccc([C@@H]2CCCN2C=O)cn1 ZINC000072211766 259317550 /nfs/dbraw/zinc/31/75/50/259317550.db2.gz ZPEAUSCGRUBHLQ-NSHDSACASA-N 0 0 220.272 1.774 40 0 BDABRN CC(C)c1ccc(/C=C/C(=O)NCCO)cc1 ZINC000035100830 342733907 /nfs/dbraw/zinc/73/39/07/342733907.db2.gz CDDMWENLJQWTPK-VMPITWQZSA-N 0 0 233.311 1.932 40 0 BDABRN CC(=O)C(=O)Nc1ccc(Br)cc1 ZINC000003843111 342737885 /nfs/dbraw/zinc/73/78/85/342737885.db2.gz SDNGDXDXVLZBLK-UHFFFAOYSA-N 0 0 242.072 1.977 40 0 BDABRN CC(C)[C@H](CO)CC[C@](C)(O)[C@H](O)C(C)C ZINC000003845877 342738214 /nfs/dbraw/zinc/73/82/14/342738214.db2.gz JHCIOLXJEDAKNO-XQQFMLRXSA-N 0 0 232.364 1.799 40 0 BDABRN Cn1cc([S@](C)=O)c(=O)c2ccccc21 ZINC000004774479 342752069 /nfs/dbraw/zinc/75/20/69/342752069.db2.gz UZWAHQKAIZUPJV-OAHLLOKOSA-N 0 0 221.281 1.276 40 0 BDABRN CC(=O)N1C(=O)NC(=O)[C@@]1(C)c1cccs1 ZINC000005189353 342759849 /nfs/dbraw/zinc/75/98/49/342759849.db2.gz VPHKWGXQYUXANR-SNVBAGLBSA-N 0 0 238.268 1.062 40 0 BDABRN Cc1nc(N2CCOCC2)ccc1C=O ZINC000072221157 259319320 /nfs/dbraw/zinc/31/93/20/259319320.db2.gz JFMNWJAPHDRFBK-UHFFFAOYSA-N 0 0 206.245 1.039 40 0 BDABRN CO[C@@H]1[C@H](O)c2ccccc2N1C(C)=O ZINC000005602198 342767078 /nfs/dbraw/zinc/76/70/78/342767078.db2.gz QBCUORKCMRFDHT-GHMZBOCLSA-N 0 0 207.229 1.059 40 0 BDABRN CCN(Cc1ccccc1)c1nn[nH]n1 ZINC000005807699 342770289 /nfs/dbraw/zinc/77/02/89/342770289.db2.gz CQZUPGMWOHNIFF-UHFFFAOYSA-N 0 0 203.249 1.226 40 0 BDABRN Clc1ccc(-c2nn3cnnc3[nH]2)cc1 ZINC000006251462 342775532 /nfs/dbraw/zinc/77/55/32/342775532.db2.gz BSIJNTKLVMLGRF-UHFFFAOYSA-N 0 0 219.635 1.773 40 0 BDABRN C=Cc1cnc(N2CCOCC2)c(C)c1 ZINC000072222519 259320236 /nfs/dbraw/zinc/32/02/36/259320236.db2.gz SFXRQHZRPJCGHH-UHFFFAOYSA-N 0 0 204.273 1.870 40 0 BDABRN O=C1CSC2=Nc3ccccc3CCN12 ZINC000006928830 342786262 /nfs/dbraw/zinc/78/62/62/342786262.db2.gz GIKXBDXTFWTGKD-UHFFFAOYSA-N 0 0 218.281 1.806 40 0 BDABRN CCc1ccccc1-n1nnnc1Cl ZINC000072220711 259319708 /nfs/dbraw/zinc/31/97/08/259319708.db2.gz DDRQPDTZMMDKGR-UHFFFAOYSA-N 0 0 208.652 1.878 40 0 BDABRN CCCC(=O)NCCc1ccc(O)cc1 ZINC000011638320 342842286 /nfs/dbraw/zinc/84/22/86/342842286.db2.gz UCELBUIXQQYTKJ-UHFFFAOYSA-N 0 0 207.273 1.851 40 0 BDABRN O=[N+]([O-])c1ccc2c(Br)[nH]nc2c1 ZINC000329057758 398298505 /nfs/dbraw/zinc/29/85/05/398298505.db2.gz VYJWBZJHUHGCME-YFKPBYRVSA-N 0 0 242.032 1.496 40 0 BDABRN O=[N+]([O-])c1ccc2c(Br)[nH]nc2c1 ZINC000329057757 398298596 /nfs/dbraw/zinc/29/85/96/398298596.db2.gz VYJWBZJHUHGCME-RXMQYKEDSA-N 0 0 242.032 1.496 40 0 BDABRN Cc1cc2c(o1)CN1C(=O)CC[C@@H]1[C@@H]2O ZINC000062702363 398302354 /nfs/dbraw/zinc/30/23/54/398302354.db2.gz CIPJQKSLNMSJQC-LDYMZIIASA-N 0 0 207.229 1.126 40 0 BDABRN CCOc1ccc([C@@H]2C[C@H](O)C(=O)N2C)cc1 ZINC000012158340 342847256 /nfs/dbraw/zinc/84/72/56/342847256.db2.gz UFOUARIDXMGIBO-RYUDHWBXSA-N 0 0 235.283 1.349 40 0 BDABRN Cc1cc(C[NH+]2CCC(CC(=O)[O-])CC2)on1 ZINC000012398771 342851369 /nfs/dbraw/zinc/85/13/69/342851369.db2.gz MCCRWAMTMQKFPK-UHFFFAOYSA-N 0 0 238.287 1.670 40 0 BDABRN Cn1c(Cl)cc2nc3ccccc3n2c1=O ZINC000013216796 342865220 /nfs/dbraw/zinc/86/52/20/342865220.db2.gz LGTQRHSLOMWHLJ-UHFFFAOYSA-N 0 0 233.658 1.840 40 0 BDABRN Cc1ccc(Nc2nc(N)nc(N)c2N)c(C)c1 ZINC000015884421 342902391 /nfs/dbraw/zinc/90/23/91/342902391.db2.gz AJNPPFODBBFGJV-UHFFFAOYSA-N 0 0 244.302 1.584 40 0 BDABRN O=C([O-])[C@H](Cc1c[nH]cn1)[NH2+]Cc1ccccc1 ZINC000015919758 342902956 /nfs/dbraw/zinc/90/29/56/342902956.db2.gz FOYXZVHDLXZETB-LBPRGKRZSA-N 0 0 245.282 1.195 40 0 BDABRN [NH3+][C@@H](CC(=O)[O-])C(=O)c1c[nH]c2ccccc12 ZINC000016698036 342914304 /nfs/dbraw/zinc/91/43/04/342914304.db2.gz WSMVDKAQGQSMBA-VIFPVBQESA-N 0 0 232.239 1.153 40 0 BDABRN COCc1ccc(C(=O)NCc2nccn2C)o1 ZINC000019291525 342945297 /nfs/dbraw/zinc/94/52/97/342945297.db2.gz LEAWGZUGACEZEW-UHFFFAOYSA-N 0 0 249.270 1.090 40 0 BDABRN Fc1ccc2nc(N3C=NNC=N3)sc2c1 ZINC000040538101 342969139 /nfs/dbraw/zinc/96/91/39/342969139.db2.gz JSKLPBISLWDGGK-UHFFFAOYSA-N 0 0 235.247 1.732 40 0 BDABRN Nc1cc(=O)[nH]c(Nc2cccc(Cl)c2)n1 ZINC000020153948 342972189 /nfs/dbraw/zinc/97/21/89/342972189.db2.gz SEVVUQUDJQRXRS-UHFFFAOYSA-N 0 0 236.662 1.749 40 0 BDABRN Nc1cccc(CC(=O)N2CCCCC2)c1 ZINC000020155025 342972425 /nfs/dbraw/zinc/97/24/25/342972425.db2.gz FRRMAAGFLSUZDC-UHFFFAOYSA-N 0 0 218.300 1.824 40 0 BDABRN COC[C@H](C)OC(=O)c1ccc(OC)c(N)c1 ZINC000020155870 342972957 /nfs/dbraw/zinc/97/29/57/342972957.db2.gz LPRXCHJBIZZEEN-QMMMGPOBSA-N 0 0 239.271 1.469 40 0 BDABRN CCN(CC)C(=O)c1cc(N)ccc1OC ZINC000020155994 342972960 /nfs/dbraw/zinc/97/29/60/342972960.db2.gz KAJDJCIACMBVSG-UHFFFAOYSA-N 0 0 222.288 1.759 40 0 BDABRN Cc1ccc(C)c(CC2N=NC(=S)N2N)c1 ZINC000008732354 178478319 /nfs/dbraw/zinc/47/83/19/178478319.db2.gz CFRDWGSNZYOMED-UHFFFAOYSA-N 0 0 234.328 1.488 40 0 BDABRN CC(C)c1nc(Cl)nn1-c1ncccn1 ZINC000022125959 343040704 /nfs/dbraw/zinc/04/07/04/343040704.db2.gz VCARIPOXVCDELI-UHFFFAOYSA-N 0 0 223.667 1.834 40 0 BDABRN O=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1 ZINC000022059410 343037585 /nfs/dbraw/zinc/03/75/85/343037585.db2.gz KXGHAWOYZKFFPG-MRVPVSSYSA-N 0 0 225.244 1.720 40 0 in-vitro BDABRN CCOc1ccc2c(c1)c(=O)c(C(N)=O)cn2C ZINC000022237067 343045313 /nfs/dbraw/zinc/04/53/13/343045313.db2.gz KXIIKRWZETVKBG-UHFFFAOYSA-N 0 0 246.266 1.036 40 0 BDABRN CCc1cc([C@@H]2CCC[N@@H+]2CCC(=O)[O-])on1 ZINC000012398720 343094537 /nfs/dbraw/zinc/09/45/37/343094537.db2.gz IBSUMVYWTXKCGE-JTQLQIEISA-N 0 0 238.287 1.849 40 0 BDABRN CCSc1n[nH]c(-c2ccccn2)n1 ZINC000039225503 343122978 /nfs/dbraw/zinc/12/29/78/343122978.db2.gz QKOCVTJCUTWUGT-UHFFFAOYSA-N 0 0 206.274 1.979 40 0 BDABRN NSCc1cc2ccccc2oc1=O ZINC000003850661 187246702 /nfs/dbraw/zinc/24/67/02/187246702.db2.gz DHUAGBPJMLULAX-UHFFFAOYSA-N 0 0 207.254 1.900 40 0 BDABRN CC(=O)O[C@H]1CC[C@H](c2cccnc2)N1N=O ZINC000005138060 187247741 /nfs/dbraw/zinc/24/77/41/187247741.db2.gz CPPDSVYFZZCUAX-MNOVXSKESA-N 0 0 235.243 1.789 40 0 in-vitro BDABRN CC(C)CCn1ccc([C@@H](O)CCO)n1 ZINC000242543373 343187924 /nfs/dbraw/zinc/18/79/24/343187924.db2.gz JYUQPQSHZHHJGI-NSHDSACASA-N 0 0 212.293 1.345 40 0 BDABRN CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O ZINC000001763536 187245085 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/nfs/dbraw/zinc/29/85/92/343298592.db2.gz AAGAEUXQMWSWME-AWEZNQCLSA-N 0 0 230.311 1.845 40 0 BDABRN O=C([O-])[C@@H]1CS[C@@H](C2CCCC2)[NH2+]1 ZINC000035572340 343298606 /nfs/dbraw/zinc/29/86/06/343298606.db2.gz WPLZIGHQZCIPCK-YUMQZZPRSA-N 0 0 201.291 1.292 40 0 BDABRN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CO ZINC000036378463 187258997 /nfs/dbraw/zinc/25/89/97/187258997.db2.gz FMATXKUIGQODAH-GARJFASQSA-N 0 0 214.305 1.983 40 0 BDABRN O=C(C1=CCC1)N1CCCO[C@@H](CF)C1 ZINC000335641494 136308545 /nfs/dbraw/zinc/30/85/45/136308545.db2.gz GKEPFBZQRVUPKL-JTQLQIEISA-N 0 0 213.252 1.294 40 0 BDABRN CSc1ccc(C[N@H+](C)CC(=O)[O-])cc1 ZINC000035084282 187257426 /nfs/dbraw/zinc/25/74/26/187257426.db2.gz CIEOAMHPPJYEIX-UHFFFAOYSA-N 0 0 225.313 1.925 40 0 BDABRN CC[C@H]1CN(Cc2cccc(C(=O)[O-])c2)CC[NH2+]1 ZINC000039952372 343393602 /nfs/dbraw/zinc/39/36/02/343393602.db2.gz IPOCODHHXHIVBG-ZDUSSCGKSA-N 0 0 248.326 1.569 40 0 BDABRN CC(C)(C)OC(=O)N1CCCC(=O)[C@@H](F)C1 ZINC000040434483 343403137 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1.185 40 0 BDABRN CCCNC(=O)c1cc(-n2ccnc2)ccn1 ZINC000085472858 169249717 /nfs/dbraw/zinc/24/97/17/169249717.db2.gz MNXDJOPVXONSTH-UHFFFAOYSA-N 0 0 230.271 1.407 40 0 BDABRN c1c[nH]c(CN2CCCC[C@H]2c2ccncn2)n1 ZINC000072382062 183361271 /nfs/dbraw/zinc/36/12/71/183361271.db2.gz QRBUXWPTDWBFTJ-LBPRGKRZSA-N 0 0 243.314 1.927 40 0 BDABRN c1c(C2OCCO2)nnn1Cc1ccccc1 ZINC000205098006 183412765 /nfs/dbraw/zinc/41/27/65/183412765.db2.gz TXWUSYDHHDZGRZ-UHFFFAOYSA-N 0 0 231.255 1.372 40 0 BDABRN CCCOC(=O)[C@@H](O)c1ccc(C)cc1 ZINC000002042325 169299545 /nfs/dbraw/zinc/29/95/45/169299545.db2.gz KUMFIUNBUPWSEM-NSHDSACASA-N 0 0 208.257 1.982 40 0 BDABRN CCCOC(=O)c1cc(N)ccc1OC ZINC000020155965 169301023 /nfs/dbraw/zinc/30/10/23/169301023.db2.gz TWCGQTUKXXRYPO-UHFFFAOYSA-N 0 0 209.245 1.844 40 0 BDABRN CCCS(=O)(=O)Nc1cccc(OC)c1 ZINC000045929231 169334059 /nfs/dbraw/zinc/33/40/59/169334059.db2.gz YREXKEBZXIDXAN-UHFFFAOYSA-N 0 0 229.301 1.847 40 0 BDABRN c1cnc(C[C@@H]2CCN(c3cnccn3)C2)nc1 ZINC000072381661 183480502 /nfs/dbraw/zinc/48/05/02/183480502.db2.gz KQXNNMNXIOLABG-NSHDSACASA-N 0 0 241.298 1.336 40 0 BDABRN CCC[C@@H](C)[C@@H]1S[C@@H](CC)C(=O)NC1=O ZINC000004897563 169373247 /nfs/dbraw/zinc/37/32/47/169373247.db2.gz CYXCIDXCMKRIHJ-VGMNWLOBSA-N 0 0 229.345 1.959 40 0 BDABRN CCCc1nncn1-c1ccc(O)cc1 ZINC000040537971 169600159 /nfs/dbraw/zinc/60/01/59/169600159.db2.gz VKKQVVBVYHYIOK-UHFFFAOYSA-N 0 0 203.245 1.925 40 0 BDABRN O=C1c2ccccc2C(=O)N1CC(F)(F)F ZINC000000039959 383819906 /nfs/dbraw/zinc/81/99/06/383819906.db2.gz IMSVLACYLZOPOK-UHFFFAOYSA-N 0 0 229.157 1.845 40 0 BDABRN Cc1nc(Cl)c2c(c1C)C(=N)NC2=N ZINC000066089446 383846518 /nfs/dbraw/zinc/84/65/18/383846518.db2.gz PQBREVRQGOIFAZ-UHFFFAOYSA-N 0 0 208.652 1.396 40 0 BDABRN CCC[C@H](C)Nc1ccc(C(N)=O)cc1N ZINC000035330686 383853293 /nfs/dbraw/zinc/85/32/93/383853293.db2.gz WMOLIVKYLICVPC-QMMMGPOBSA-N 0 0 221.304 1.968 40 0 BDABRN CC[C@H](CO)Nc1nncc2ccccc21 ZINC000000335756 383856586 /nfs/dbraw/zinc/85/65/86/383856586.db2.gz 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Cc1cc(C)c(C[C@@H]([NH3+])C(=O)[O-])cc1C ZINC000003679910 384023468 /nfs/dbraw/zinc/02/34/68/384023468.db2.gz HWBNGCUVGLKXNP-LLVKDONJSA-N 0 0 207.273 1.566 40 0 BDABRN COc1cc(C)ccc1-c1cc(N)n[nH]1 ZINC000113839067 384007900 /nfs/dbraw/zinc/00/79/00/384007900.db2.gz QJWYZJKRYWRJQT-UHFFFAOYSA-N 0 0 203.245 1.976 40 0 BDABRN O=C(O[C@H]1OC(=O)c2ccccc21)C(F)(F)F ZINC000003847896 384029477 /nfs/dbraw/zinc/02/94/77/384029477.db2.gz XFGMGZZLXVVHPB-MRVPVSSYSA-N 0 0 246.140 1.961 40 0 BDABRN COC(=O)c1c(C)ccc(C)c1C(=O)OC ZINC000003847165 384029556 /nfs/dbraw/zinc/02/95/56/384029556.db2.gz JXIMIKKYEKCCOX-UHFFFAOYSA-N 0 0 222.240 1.877 40 0 BDABRN CCOCCOC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000038339281 384080015 /nfs/dbraw/zinc/08/00/15/384080015.db2.gz NNCLXDFOVCATLM-OUAUKWLOSA-N 0 0 210.273 1.778 40 0 BDABRN Cc1nn(-c2ncccn2)c(C)c1C=O ZINC000035728334 384097466 /nfs/dbraw/zinc/09/74/66/384097466.db2.gz BUXQURCWVRPFMN-UHFFFAOYSA-N 0 0 202.217 1.092 40 0 BDABRN CCCCNC(=S)NC(=O)c1ccco1 ZINC000005419854 384115383 /nfs/dbraw/zinc/11/53/83/384115383.db2.gz DZGVOYYUSAHABW-UHFFFAOYSA-N 0 0 226.301 1.684 40 0 BDABRN C[N@H+](CC(=O)[O-])[C@H]1CCN(Cc2ccccc2)C1 ZINC000079393348 384134027 /nfs/dbraw/zinc/13/40/27/384134027.db2.gz PDAXLJYCSSGKNG-ZDUSSCGKSA-N 0 0 248.326 1.277 40 0 BDABRN Nn1cnnc1SCc1cccc(Cl)c1 ZINC000005605824 384121616 /nfs/dbraw/zinc/12/16/16/384121616.db2.gz PULNEEZPRSCOQX-UHFFFAOYSA-N 0 0 240.719 1.938 40 0 BDABRN C[S@@](=O)C[C@](O)(c1ccc(F)cc1)C1CC1 ZINC000005639915 384124469 /nfs/dbraw/zinc/12/44/69/384124469.db2.gz BFKSGFMSFXSVTM-WBMJQRKESA-N 0 0 242.315 1.802 40 0 BDABRN Cc1ccc(S(=O)(=O)c2c[nH]nc2N)cc1 ZINC000040175429 384126844 /nfs/dbraw/zinc/12/68/44/384126844.db2.gz BNORKAMOYBNKFB-UHFFFAOYSA-N 0 0 237.284 1.133 40 0 BDABRN CCOc1ccc(C[NH2+]C[C@H](C)O)cc1 ZINC000005906472 384138332 /nfs/dbraw/zinc/13/83/32/384138332.db2.gz WCMRBXDCHAJRSF-JTQLQIEISA-N 0 0 209.289 1.556 40 0 BDABRN Cc1ccnc(S[C@@H]2CCS(=O)(=O)C2)n1 ZINC000005943233 384138398 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385598419 /nfs/dbraw/zinc/59/84/19/385598419.db2.gz UVIKBQXCFHBYBU-SNVBAGLBSA-N 0 0 215.199 1.484 40 0 BDABRN Cc1nc(C)n(Cc2cncc(F)c2)n1 ZINC000280911859 385617919 /nfs/dbraw/zinc/61/79/19/385617919.db2.gz GNKIUHZPFHOQOT-UHFFFAOYSA-N 0 0 206.224 1.477 40 0 BDABRN COC(=O)C(=O)c1ccccc1OC(C)C ZINC000095729592 385611641 /nfs/dbraw/zinc/61/16/41/385611641.db2.gz AGNQBTSXNWOCOA-UHFFFAOYSA-N 0 0 222.240 1.830 40 0 BDABRN CCOc1ccc([C@H]2C[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000062712819 385695771 /nfs/dbraw/zinc/69/57/71/385695771.db2.gz XFUKDZTXONCYEP-PWSUYJOCSA-N 0 0 221.256 1.355 40 0 BDABRN Nc1nc(C2=Cc3ccccc3OC2)no1 ZINC000062716598 385701254 /nfs/dbraw/zinc/70/12/54/385701254.db2.gz SLGGQXLQTBVYKA-UHFFFAOYSA-N 0 0 215.212 1.585 40 0 BDABRN O=c1ccc(Br)nn1CC1CCC1 ZINC000255188453 385712950 /nfs/dbraw/zinc/71/29/50/385712950.db2.gz JZBHCKMTZKVBCX-UHFFFAOYSA-N 0 0 243.104 1.806 40 0 BDABRN Cc1c[nH]c([C@@H]2CN(c3ncccn3)CCO2)n1 ZINC000257213706 385752550 /nfs/dbraw/zinc/75/25/50/385752550.db2.gz 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211.261 1.567 40 0 BDABRN CCC[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] ZINC000022122726 385897727 /nfs/dbraw/zinc/89/77/27/385897727.db2.gz RIBWVDGLRPORIM-RKDXNWHRSA-N 0 0 201.266 1.008 40 0 BDABRN CC(C)C(=O)Nc1ccc(-n2cnnc2)cc1 ZINC000072229783 385921230 /nfs/dbraw/zinc/92/12/30/385921230.db2.gz HTFSGDRRYOIROX-UHFFFAOYSA-N 0 0 230.271 1.862 40 0 BDABRN CC(C)N1CC[C@@H](S[C@@H]2CCO[C@@H]2C)C1=O ZINC000096484262 385959867 /nfs/dbraw/zinc/95/98/67/385959867.db2.gz KUPPAURVHJWCIB-GMTAPVOTSA-N 0 0 243.372 1.906 40 0 BDABRN COC(=O)Cc1cc(F)cc(F)c1O ZINC000261212937 386015934 /nfs/dbraw/zinc/01/59/34/386015934.db2.gz IXXVVVUZGKMJPP-UHFFFAOYSA-N 0 0 202.156 1.386 40 0 BDABRN O=C(c1cnc(C2CC2)nc1)N1CCCC1 ZINC000222598374 386055000 /nfs/dbraw/zinc/05/50/00/386055000.db2.gz BYZXRBAAAYMRNW-UHFFFAOYSA-N 0 0 217.272 1.590 40 0 BDABRN Cc1ccc(CNC(=S)Nc2cnccn2)o1 ZINC000223906168 386112628 /nfs/dbraw/zinc/11/26/28/386112628.db2.gz ALFNTPSHNCGSBS-UHFFFAOYSA-N 0 0 248.311 1.865 40 0 BDABRN COC(=O)c1ccc(OC(F)F)c(O)c1 ZINC000140105618 386118176 /nfs/dbraw/zinc/11/81/76/386118176.db2.gz SJYHAEKKPKGTPG-UHFFFAOYSA-N 0 0 218.155 1.780 40 0 BDABRN CO[C@H](c1noc(CN)n1)c1ccccc1 ZINC000072417710 386089754 /nfs/dbraw/zinc/08/97/54/386089754.db2.gz IJHPXROKYFAFAL-JTQLQIEISA-N 0 0 219.244 1.264 40 0 BDABRN CC(=O)Cn1ccc(=O)c2cc(F)cc(F)c21 ZINC000040164154 386182951 /nfs/dbraw/zinc/18/29/51/386182951.db2.gz DONZYIPXRJKYIW-UHFFFAOYSA-N 0 0 237.205 1.869 40 0 BDABRN C[C@H](C(=O)N(C)c1ncccn1)C1CC1 ZINC000288582216 386217285 /nfs/dbraw/zinc/21/72/85/386217285.db2.gz CHPKZFDHZUAUJX-QMMMGPOBSA-N 0 0 205.261 1.486 40 0 BDABRN Nc1cccc(-c2nc(N)cc(Cl)n2)c1 ZINC000226104111 386237663 /nfs/dbraw/zinc/23/76/63/386237663.db2.gz XRGPBPJDSRKWLU-UHFFFAOYSA-N 0 0 220.663 1.961 40 0 BDABRN [NH3+][C@@H]1COC[C@H]1Oc1ccc(Cl)cc1 ZINC000218679552 386274036 /nfs/dbraw/zinc/27/40/36/386274036.db2.gz ADMUYJRHTHMVGP-NXEZZACHSA-N 0 0 213.664 1.445 40 0 BDABRN O[C@@H](Cn1cccn1)c1ccc2c(c1)OCCO2 ZINC000044183011 386362398 /nfs/dbraw/zinc/36/23/98/386362398.db2.gz SBJMFXVEKMJCMZ-NSHDSACASA-N 0 0 246.266 1.388 40 0 BDABRN CC[C@@H](C)Sc1nc(OC)cc(=O)[nH]1 ZINC000059417358 386480048 /nfs/dbraw/zinc/48/00/48/386480048.db2.gz SHWRPYPHEAMRCS-ZCFIWIBFSA-N 0 0 214.290 1.669 40 0 BDABRN CCC[C@@H]([NH2+]Cc1cnc(CC)nc1)C(=O)[O-] ZINC000218754718 386549974 /nfs/dbraw/zinc/54/99/74/386549974.db2.gz PZWVUVLSYLXRNZ-SNVBAGLBSA-N 0 0 237.303 1.382 40 0 BDABRN O=C([O-])[C@@H]1CC2=NC=N[C@@H]2[C@H](c2ccccc2)[NH2+]1 ZINC000521396128 386724555 /nfs/dbraw/zinc/72/45/55/386724555.db2.gz BXKUCCOZRLNGHB-SRVKXCTJSA-N 0 0 243.266 1.026 40 0 BDABRN CN(C)C1=CC(=S)N[C@H]2CCCC[C@@H]12 ZINC000006371906 386824312 /nfs/dbraw/zinc/82/43/12/386824312.db2.gz ZPACZLNBULURFU-BDAKNGLRSA-N 0 0 210.346 1.921 40 0 BDABRN CC(C)n1ncc2c1CC[C@@H](C(N)=O)C2 ZINC000575422345 387035443 /nfs/dbraw/zinc/03/54/43/387035443.db2.gz BJGVHUUGHBJICL-MRVPVSSYSA-N 0 0 207.277 1.054 40 0 BDABRN Nc1cc(Br)cc(CO)c1 ZINC000089065297 387148018 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/nfs/dbraw/zinc/75/85/96/385758596.db2.gz MZKDKRZMTLOBST-KPXOXKRLSA-N 0 0 222.240 1.835 40 0 BDABRN CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O ZINC000001026053 385727140 /nfs/dbraw/zinc/72/71/40/385727140.db2.gz BGXFQDFSVDZUIW-LBPRGKRZSA-N 0 0 246.262 1.867 40 0 endogenous,in-man BDABRN COC(=O)[C@@H]1[C@]2(C)CC[C@@]1(C(=O)OC)C2(C)C ZINC000218261422 385883581 /nfs/dbraw/zinc/88/35/81/385883581.db2.gz GQWHQAQHOXZOFW-OXHMUOHRSA-N 0 0 240.299 1.775 40 0 BDABRN CCN(CC)c1ncnc(N2CCCC2)c1C=O ZINC000217692569 385890386 /nfs/dbraw/zinc/89/03/86/385890386.db2.gz ISTASZDNQQYOBF-UHFFFAOYSA-N 0 0 248.330 1.736 40 0 BDABRN COC(=O)c1ccc(OC)c(C(C)=O)c1 ZINC000034481424 386075250 /nfs/dbraw/zinc/07/52/50/386075250.db2.gz PPOCOUMSZRPEKV-UHFFFAOYSA-N 0 0 208.213 1.684 40 0 BDABRN CCCn1cccc1CN1CCOCC1 ZINC000225309546 386184199 /nfs/dbraw/zinc/18/41/99/386184199.db2.gz CLIHHXDDCCAOCQ-UHFFFAOYSA-N 0 0 208.305 1.730 40 0 BDABRN COC(=O)c1c[nH]c(=S)n1C[C@H]1CCCO1 ZINC000225320720 386184586 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BDABRN [NH3+][C@@H](Cc1cccc(-c2ccccn2)c1)C(=O)[O-] ZINC000575440519 387135667 /nfs/dbraw/zinc/13/56/67/387135667.db2.gz NONOWZDEZLPCGN-LBPRGKRZSA-N 0 0 242.278 1.703 40 0 BDABRN C[C@]([NH3+])(C(=O)[O-])c1ccc(F)c(F)c1 ZINC000019506250 387279800 /nfs/dbraw/zinc/27/98/00/387279800.db2.gz GWJPPLBNNLFIBO-SECBINFHSA-N 0 0 201.172 1.223 40 0 BDABRN O=C(c1ccc(=O)n2c1NCC2)C(F)(F)F ZINC000103584649 387449050 /nfs/dbraw/zinc/44/90/50/387449050.db2.gz YPEFAWWLGKVSOS-UHFFFAOYSA-N 0 0 232.161 1.019 40 0 BDABRN Nc1ccc2c(c1)=N[C@H](c1ccc(Cl)cc1)N=2 ZINC000103533534 387499510 /nfs/dbraw/zinc/49/95/10/387499510.db2.gz CBSNUZGAIYZKOI-CYBMUJFWSA-N 0 0 243.697 1.874 40 0 BDABRN COC(=O)C(=O)c1cccnc1C(F)F ZINC000575629189 387827628 /nfs/dbraw/zinc/82/76/28/387827628.db2.gz LXTZFWSTEPOUFO-UHFFFAOYSA-N 0 0 215.155 1.375 40 0 BDABRN Cn1nc(COc2ccccc2)cc1N ZINC000041211670 387847080 /nfs/dbraw/zinc/84/70/80/387847080.db2.gz YIPLRMZJZGFFCP-UHFFFAOYSA-N 0 0 203.245 1.581 40 0 BDABRN COC(=O)c1nn(CCF)cc1Cl ZINC000095098586 387849055 /nfs/dbraw/zinc/84/90/55/387849055.db2.gz YHZVWPXUJUWWCB-UHFFFAOYSA-N 0 0 206.604 1.293 40 0 BDABRN Cn1cc(N)c(OC2C[C@H]3C=CC=C[C@@H]3C2)n1 ZINC000095836663 387852399 /nfs/dbraw/zinc/85/23/99/387852399.db2.gz MUIRKOZMEFJYRD-NXEZZACHSA-N 0 0 231.299 1.902 40 0 BDABRN COC(=O)c1ccnn1CC(F)(F)F ZINC000072209546 387855893 /nfs/dbraw/zinc/85/58/93/387855893.db2.gz LGEHNOPIXSYEFX-UHFFFAOYSA-N 0 0 208.139 1.232 40 0 BDABRN Cn1cc(NCc2cnn(CC(F)F)c2)cn1 ZINC000256051135 387858094 /nfs/dbraw/zinc/85/80/94/387858094.db2.gz HWDXUOPKYWHUSZ-UHFFFAOYSA-N 0 0 241.245 1.494 40 0 BDABRN Cc1cnn(C)c1NCc1ccn(C)n1 ZINC000256052832 387860391 /nfs/dbraw/zinc/86/03/91/387860391.db2.gz OVJAJTCJHZLZNQ-UHFFFAOYSA-N 0 0 205.265 1.074 40 0 BDABRN FCCn1ccc(CNCc2ccco2)n1 ZINC000256055168 387862214 /nfs/dbraw/zinc/86/22/14/387862214.db2.gz ZNDUEVLIQMTZCW-UHFFFAOYSA-N 0 0 223.251 1.735 40 0 BDABRN Cc1c(CNc2cc(C3CC3)nn2C)cnn1C ZINC000256053553 387863548 /nfs/dbraw/zinc/86/35/48/387863548.db2.gz 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1.921 40 0 biogenic BDABRN COc1ccc2ccccc2c1CNN ZINC000037290124 175226888 /nfs/dbraw/zinc/22/68/88/175226888.db2.gz MTYBDMNFONVFFR-UHFFFAOYSA-N 0 0 202.257 1.812 40 0 BDABRN COc1ccc2nc(N3C=NNC=N3)sc2c1 ZINC000040538105 175228977 /nfs/dbraw/zinc/22/89/77/175228977.db2.gz JRZFHHQWKQGWTA-UHFFFAOYSA-N 0 0 247.283 1.601 40 0 BDABRN COc1ccc2nccc(C(N)=O)c2c1 ZINC000001641466 175229751 /nfs/dbraw/zinc/22/97/51/175229751.db2.gz KEMMSENPKNZJPE-UHFFFAOYSA-N 0 0 202.213 1.342 40 0 BDABRN COc1cccc(-c2ccnn2CCO)c1 ZINC000096527598 175234958 /nfs/dbraw/zinc/23/49/58/175234958.db2.gz QTDYUWGDTVZXNI-UHFFFAOYSA-N 0 0 218.256 1.551 40 0 BDABRN COc1cccc(CNc2ccn(CCO)n2)c1 ZINC000256053717 175268759 /nfs/dbraw/zinc/26/87/59/175268759.db2.gz SOLLHSHEFORPPQ-UHFFFAOYSA-N 0 0 247.298 1.496 40 0 BDABRN COc1cccc(C[C@@H](C(=O)[O-])[NH+](C)C)c1 ZINC000041242026 175270733 /nfs/dbraw/zinc/27/07/33/175270733.db2.gz HYIIXQTYXKDGPS-NSHDSACASA-N 0 0 223.272 1.253 40 0 BDABRN COc1cccc(NC(=O)c2cnco2)c1 ZINC000082325782 175277997 /nfs/dbraw/zinc/27/79/97/175277997.db2.gz UUCMZCFMBBBKKR-UHFFFAOYSA-N 0 0 218.212 1.936 40 0 BDABRN COc1cccc(NCCc2nc(C)n[nH]2)c1 ZINC000062719237 175279169 /nfs/dbraw/zinc/27/91/69/175279169.db2.gz ITQPAPFGRFCLET-UHFFFAOYSA-N 0 0 232.287 1.776 40 0 BDABRN COc1cccc(OC)c1C(=O)N(C)OC ZINC000047219232 175281546 /nfs/dbraw/zinc/28/15/46/175281546.db2.gz LGNLQUDAIODQHP-UHFFFAOYSA-N 0 0 225.244 1.337 40 0 BDABRN COc1cccc(OC)c1C(=O)N(C)C ZINC000005508892 175281610 /nfs/dbraw/zinc/28/16/10/175281610.db2.gz OJPOWIJCONCLNP-UHFFFAOYSA-N 0 0 209.245 1.406 40 0 BDABRN COc1cccc([C@H](C[NH3+])CC(=O)[O-])c1 ZINC000036258735 175294430 /nfs/dbraw/zinc/29/44/30/175294430.db2.gz ZORMUICXNCBJGQ-VIFPVBQESA-N 0 0 209.245 1.212 40 0 BDABRN COc1cccc2c(=O)[nH]c(Cl)nc12 ZINC000095930247 175298372 /nfs/dbraw/zinc/29/83/72/175298372.db2.gz UBWUNMXPUUXQRB-UHFFFAOYSA-N 0 0 210.620 1.585 40 0 BDABRN COc1cccc2c1CC[C@@]1(O)OC(=O)C[C@H]21 ZINC000001704930 175302282 /nfs/dbraw/zinc/30/22/82/175302282.db2.gz WUTNCZULWSGFSP-ZWNOBZJWSA-N 0 0 234.251 1.361 40 0 BDABRN COc1ccccc1CNc1cnn(CCO)c1 ZINC000237190053 175331011 /nfs/dbraw/zinc/33/10/11/175331011.db2.gz AMPHTLYAULLPMB-UHFFFAOYSA-N 0 0 247.298 1.496 40 0 BDABRN COc1ccccc1OC[C@H]1COC(=O)O1 ZINC000034335817 175341760 /nfs/dbraw/zinc/34/17/60/175341760.db2.gz YZXWOTFONXXTKG-QMMMGPOBSA-N 0 0 224.212 1.609 40 0 in-vitro BDABRN COc1ccccc1[C@H]1CN(C)CCN1C(C)=O ZINC000257280911 175355343 /nfs/dbraw/zinc/35/53/43/175355343.db2.gz OMXOKCLTFYSLMR-CYBMUJFWSA-N 0 0 248.326 1.530 40 0 BDABRN COc1ncc(CO)cc1C(F)(F)F ZINC000034638823 175399599 /nfs/dbraw/zinc/39/95/99/175399599.db2.gz XVQMJTDLNRIYHV-UHFFFAOYSA-N 0 0 207.151 1.601 40 0 BDABRN CS(=O)(=O)c1ccnc2ccccc21 ZINC000006198397 175439754 /nfs/dbraw/zinc/43/97/54/175439754.db2.gz WQCYMFLAWWOEOU-UHFFFAOYSA-N 0 0 207.254 1.638 40 0 BDABRN CSc1nc(Cl)nc2n[nH]cc21 ZINC000004353474 175588220 /nfs/dbraw/zinc/58/82/20/175588220.db2.gz ZFTTWVUBGAVDJY-UHFFFAOYSA-N 0 0 200.654 1.728 40 0 BDABRN C[C@@H]1CCCC[C@H]1NC(=O)CSCCO ZINC000008222096 176086331 /nfs/dbraw/zinc/08/63/31/176086331.db2.gz IKEYATDRZLXRDW-NXEZZACHSA-N 0 0 231.361 1.407 40 0 BDABRN C[C@@H]1CCn2c3ccc(C(N)=O)cc3nc2C1 ZINC000226252475 176240895 /nfs/dbraw/zinc/24/08/95/176240895.db2.gz UEGNCVYRKPIPOR-MRVPVSSYSA-N 0 0 229.283 1.718 40 0 BDABRN C[C@@H]1CN2C[C@@H](c3ccccn3)N=C2S1 ZINC000222555553 176324552 /nfs/dbraw/zinc/32/45/52/176324552.db2.gz COZOJRKRZATEGP-SCZZXKLOSA-N 0 0 219.313 1.930 40 0 BDABRN C[C@@H]1C[NH2+]CCN1Cc1cccc(C(=O)[O-])c1 ZINC000039952803 176327629 /nfs/dbraw/zinc/32/76/29/176327629.db2.gz WHIZRFMMVFKEPH-SNVBAGLBSA-N 0 0 234.299 1.179 40 0 BDABRN C[C@H](NC(=O)NC1CCC1)C(C)(F)F ZINC000306709127 176800264 /nfs/dbraw/zinc/80/02/64/176800264.db2.gz UQHXLHZIPOPYNK-LURJTMIESA-N 0 0 206.236 1.882 40 0 BDABRN C[C@H](c1nccs1)N1CCC(CO)CC1 ZINC000072203832 177054086 /nfs/dbraw/zinc/05/40/86/177054086.db2.gz NDTSOZIFHIPDDV-SECBINFHSA-N 0 0 226.345 1.908 40 0 BDABRN C[C@H]1CC(=O)c2cc3oc(=O)n(C)c3cc21 ZINC000001583567 177062989 /nfs/dbraw/zinc/06/29/89/177062989.db2.gz MAAQCVAEEVPAAX-LURJTMIESA-N 0 0 217.224 1.821 40 0 BDABRN C[C@H]1CC(c2cc[n+]([O-])cc2)C[C@H](C)O1 ZINC000015442210 177065875 /nfs/dbraw/zinc/06/58/75/177065875.db2.gz POEIANNQTQKHAA-UWVGGRQHSA-N 0 0 207.273 1.991 40 0 BDABRN C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000084250048 177221861 /nfs/dbraw/zinc/22/18/61/177221861.db2.gz YMSRLPJZNWGMAM-JGVFFNPUSA-N 0 0 201.266 1.234 40 0 BDABRN C[C@@H]1CN(C(=O)c2cc(N)cc(N)c2)C[C@H](C)O1 ZINC000040292415 177226693 /nfs/dbraw/zinc/22/66/93/177226693.db2.gz UECVZRYWRJHISU-DTORHVGOSA-N 0 0 249.314 1.100 40 0 BDABRN C[C@H]1CN(Cc2ccccc2)C(=S)NC1=O ZINC000002044819 177264404 /nfs/dbraw/zinc/26/44/04/177264404.db2.gz IVOUKPQGPJOVDC-VIFPVBQESA-N 0 0 234.324 1.539 40 0 BDABRN C[C@@H]1CN1[P@@](=O)(c1ccccc1)N1C[C@@H]1C ZINC000263633133 177279042 /nfs/dbraw/zinc/27/90/42/177279042.db2.gz YOYMEKJZSAQGNB-HXALFNSMSA-N 0 0 236.255 1.913 40 0 BDABRN C[C@H]1C[NH2+]CCN1Cc1ccc(C(=O)[O-])cc1 ZINC000039952802 177283742 /nfs/dbraw/zinc/28/37/42/177283742.db2.gz UQUSTARIVUXOSN-JTQLQIEISA-N 0 0 234.299 1.179 40 0 BDABRN C[C@H]1C[NH2+]CCN1Cc1cccc(C(=O)[O-])c1 ZINC000039952804 177285028 /nfs/dbraw/zinc/28/50/28/177285028.db2.gz WHIZRFMMVFKEPH-JTQLQIEISA-N 0 0 234.299 1.179 40 0 BDABRN C[C@H]1C[C@@]([NH3+])(C(=O)[O-])c2cc(Cl)ccc2O1 ZINC000079036696 177352547 /nfs/dbraw/zinc/35/25/47/177352547.db2.gz GIBFYNPVWIRWQJ-KGFZYKRKSA-N 0 0 241.674 1.750 40 0 BDABRN C[C@H]1C[C@H]2CN(C(=O)c3ccncn3)CC[C@H]2O1 ZINC000096043577 177386934 /nfs/dbraw/zinc/38/69/34/177386934.db2.gz RMIKODYOJFXKCI-JBLDHEPKSA-N 0 0 247.298 1.116 40 0 BDABRN C[C@H]1Cc2cc(S(=O)(=O)N(C)C)ccc2N1 ZINC000020134384 177389035 /nfs/dbraw/zinc/38/90/35/177389035.db2.gz BRJNDKQMVSNGFZ-QMMMGPOBSA-N 0 0 240.328 1.293 40 0 BDABRN C[C@H]1Cn2c3ccccc3nc2NC1=O ZINC000005503588 177392720 /nfs/dbraw/zinc/39/27/20/177392720.db2.gz WGEDKBYCFLUIEM-ZETCQYMHSA-N 0 0 201.229 1.625 40 0 BDABRN CC(=O)NC(=S)Nc1ccc(F)cc1F ZINC000021596515 323092035 /nfs/dbraw/zinc/09/20/35/323092035.db2.gz PAAJONQOITZNMF-UHFFFAOYSA-N 0 0 230.239 1.798 40 0 BDABRN CC(C)(C)OC(=O)N[C@H](CO)CC(F)(F)F ZINC000116412442 324185463 /nfs/dbraw/zinc/18/54/63/324185463.db2.gz YQODVUUZNPHLQT-LURJTMIESA-N 0 0 243.225 1.824 40 0 BDABRN Cn1nc(N)cc1CO[C@@H]1C[C@H]2C=CC=C[C@H]2C1 ZINC000408715995 487964645 /nfs/dbraw/zinc/96/46/45/487964645.db2.gz HSHLJJWCCNDLLJ-PTEHBNRSSA-N 0 0 245.326 2.040 40 0 BDABRN [NH3+][C@@H](CC1CCCCC1)[C@H](O)CC(=O)[O-] ZINC000006760946 488089202 /nfs/dbraw/zinc/08/92/02/488089202.db2.gz UQWNNUPJBDWRHC-VHSXEESVSA-N 0 0 215.293 1.120 40 0 BDABRN CC(C)(C)OC(=O)Nc1ncccc1CCO ZINC000228907681 518843814 /nfs/dbraw/zinc/84/38/14/518843814.db2.gz LVSZZEJVTMQXCS-UHFFFAOYSA-N 0 0 238.287 1.963 40 0 BDABRN CCOC(=O)c1cn2c(n1)OC(Cl)=CC2 ZINC000228970349 521568188 /nfs/dbraw/zinc/56/81/88/521568188.db2.gz HRVLMVYFRMJOHA-UHFFFAOYSA-N 0 0 228.635 1.532 40 0 BDABRN CCCn1nccc1CNCc1ccnn1C ZINC000020349932 521673066 /nfs/dbraw/zinc/67/30/66/521673066.db2.gz KMHZWDUHUVITND-UHFFFAOYSA-N 0 0 233.319 1.316 40 0 BDABRN COc1c(F)cc(F)cc1CCCO ZINC000228960989 521851136 /nfs/dbraw/zinc/85/11/36/521851136.db2.gz CLXSYNOVXYXXDH-UHFFFAOYSA-N 0 0 202.200 1.898 40 0 BDABRN COC(=O)c1ccc(Br)nc1C=O ZINC000225736754 521942572 /nfs/dbraw/zinc/94/25/72/521942572.db2.gz GFUKCSCIVWEESL-UHFFFAOYSA-N 0 0 244.044 1.443 40 0 BDABRN COC(=O)Cc1ccnc2ncccc12 ZINC000228943784 523377952 /nfs/dbraw/zinc/37/79/52/523377952.db2.gz QVQLUYQREHULIM-UHFFFAOYSA-N 0 0 202.213 1.345 40 0 BDABRN COC(=O)[C@@H]1CC(=O)C[C@@H](C(F)(F)F)C1 ZINC000225757515 523669039 /nfs/dbraw/zinc/66/90/39/523669039.db2.gz UZIVJGQTCQUMMX-WDSKDSINSA-N 0 0 224.178 1.707 40 0 BDABRN COC(=O)[C@@H]1C[C@H](C)O[C@@H]1C(F)(F)F ZINC000225764435 523789899 /nfs/dbraw/zinc/78/98/99/523789899.db2.gz HFYBCNXFHPLOBR-JKUQZMGJSA-N 0 0 212.167 1.515 40 0 BDABRN CS(=O)(=O)c1cc(Cl)ccc1CCCO ZINC000228964455 525239348 /nfs/dbraw/zinc/23/93/48/525239348.db2.gz BVAXACVRUHOSTI-UHFFFAOYSA-N 0 0 248.731 1.668 40 0 BDABRN CC(=O)c1ccccc1N1CCOCC1 ZINC000008701859 534916628 /nfs/dbraw/zinc/91/66/28/534916628.db2.gz RVFFJQBAEALVMC-UHFFFAOYSA-N 0 0 205.257 1.726 40 0 BDABRN O=C1NC[C@@H](C/C=C/c2ccccc2)N1 ZINC000225750066 527072822 /nfs/dbraw/zinc/07/28/22/527072822.db2.gz CEAJUUSOFVDGQV-TZOMUSMUSA-N 0 0 202.257 1.771 40 0 BDABRN NNCCc1ccc(F)c(C(F)(F)F)c1 ZINC000199545092 527269114 /nfs/dbraw/zinc/26/91/14/527269114.db2.gz ZXQQQTDFJPAXTJ-UHFFFAOYSA-N 0 0 222.185 1.850 40 0 BDABRN NNCCc1ccc(C(F)(F)F)cc1F ZINC000199540193 527269260 /nfs/dbraw/zinc/26/92/60/527269260.db2.gz SNAMKXMFRLRUOS-UHFFFAOYSA-N 0 0 222.185 1.850 40 0 BDABRN NN[C@@H](Cc1ccncn1)c1ccccc1 ZINC000199538026 527270176 /nfs/dbraw/zinc/27/01/76/527270176.db2.gz YQEVOPLCPFPCDM-LBPRGKRZSA-N 0 0 214.272 1.224 40 0 BDABRN CC(C)=CCCC1=CC[C@H]2C(=O)NNC(=O)[C@H]2C1 ZINC000000185871 527393576 /nfs/dbraw/zinc/39/35/76/527393576.db2.gz XNYXRJPOWCVJST-NEPJUHHUSA-N 0 0 248.326 1.846 40 0 BDABRN Cn1nc(OCCF)c2cc(N)ccc21 ZINC000225771329 527557056 /nfs/dbraw/zinc/55/70/56/527557056.db2.gz GKHDSQXVRYKBTL-UHFFFAOYSA-N 0 0 209.224 1.504 40 0 BDABRN CC(=O)c1cnc(N2CCSCC2)nc1C ZINC000003130134 534935253 /nfs/dbraw/zinc/93/52/53/534935253.db2.gz OBBVQFQLFLXDER-UHFFFAOYSA-N 0 0 237.328 1.541 40 0 BDABRN COCCCNC(=S)NCc1ccccc1 ZINC000013814101 536587977 /nfs/dbraw/zinc/58/79/77/536587977.db2.gz RBMKBOCFJJNDTP-UHFFFAOYSA-N 0 0 238.356 1.687 40 0 BDABRN COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O ZINC000013461548 574413287 /nfs/dbraw/zinc/41/32/87/574413287.db2.gz VJCNEDVMYQCMBK-SMDDNHRTSA-N 0 0 248.278 1.436 40 0 endogenous,in-man BDABRN CCc1nn(C)cc1N[C@H]1COCC1(C)C ZINC000313020191 641526578 /nfs/dbraw/zinc/52/65/78/641526578.db2.gz AFNCXEGXUVYKNV-NSHDSACASA-N 0 0 223.320 1.819 40 0 BDABRN Nc1nn(CCF)cc1C(=O)N1CCCCC1 ZINC001548919223 988852250 /nfs/dbraw/zinc/85/22/50/988852250.db2.gz KHQGDBWXFZBEMY-UHFFFAOYSA-N 0 0 240.282 1.061 40 0 BDABRN [NH3+]C(Cc1ccc(Br)cc1)C(=O)[O-] ZINC001560405381 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202.051 1.897 40 0 BDABRN COc1ccccc1[C@H]1C[N@H+](C)C[C@@H]1C(=O)[O-] ZINC000141769473 259324737 /nfs/dbraw/zinc/32/47/37/259324737.db2.gz QLKLSIYMKMAKSD-MNOVXSKESA-N 0 0 235.283 1.425 40 0 BDABRN Cc1c(O)c(=O)ccn1C[C@@H]1CCCO1 ZINC000062318159 398301320 /nfs/dbraw/zinc/30/13/20/398301320.db2.gz ZLWCERMRWWOPLA-VIFPVBQESA-N 0 0 209.245 1.041 40 0 BDABRN CCOc1ccccc1[C@@H]1C[C@@]1([NH3+])C(=O)[O-] ZINC000062712843 398302260 /nfs/dbraw/zinc/30/22/60/398302260.db2.gz YEYJYENXNZRYFD-CABZTGNLSA-N 0 0 221.256 1.355 40 0 BDABRN OCc1cc(F)ncc1Br ZINC000238722115 398344356 /nfs/dbraw/zinc/34/43/56/398344356.db2.gz RNCYYNZVAGEOHW-UHFFFAOYSA-N 0 0 206.014 1.476 40 0 BDABRN C[C@H](NC(=O)CCn1cccn1)c1ccncc1 ZINC000019459741 342948973 /nfs/dbraw/zinc/94/89/73/342948973.db2.gz GFAOZMUNMZPWDX-NSHDSACASA-N 0 0 244.298 1.546 40 0 BDABRN COC(=O)c1cc(OC(F)(F)F)ccc1N ZINC000059975706 259336425 /nfs/dbraw/zinc/33/64/25/259336425.db2.gz OGILFWCKESKAAY-UHFFFAOYSA-N 0 0 235.161 1.954 40 0 BDABRN COC(=O)c1cc(-c2ccccc2)ncn1 ZINC000117587073 343005229 /nfs/dbraw/zinc/00/52/29/343005229.db2.gz RIHBEWGMRKBAOH-UHFFFAOYSA-N 0 0 214.224 1.930 40 0 BDABRN Nc1ccc(-c2ccnc3ncnn32)cc1 ZINC000022126302 343040744 /nfs/dbraw/zinc/04/07/44/343040744.db2.gz OFKDLQNBCBPFSB-UHFFFAOYSA-N 0 0 211.228 1.374 40 0 BDABRN Cc1ccc(C2(C(F)(F)F)NN2)cc1 ZINC000022063679 343038388 /nfs/dbraw/zinc/03/83/88/343038388.db2.gz BPIYMEWYYRZJOP-UHFFFAOYSA-N 0 0 202.179 1.818 40 0 in-vitro BDABRN COC(=O)c1[nH]c2ccc(F)cc2c1NC=O ZINC000008378120 136274079 /nfs/dbraw/zinc/27/40/79/136274079.db2.gz DOTLPZZAXVGWCR-UHFFFAOYSA-N 0 0 236.202 1.662 40 0 BDABRN CC(C)CO[C@H]1CN=NN1/C=C1/CCOC1=O ZINC000031794139 343224573 /nfs/dbraw/zinc/22/45/73/343224573.db2.gz ASUZDFNDGQIJPG-MBACFSSFSA-N 0 0 239.275 1.499 40 0 BDABRN COC(=O)C[C@@H](c1ccccc1)N1CCOCC1 ZINC000031938707 343226540 /nfs/dbraw/zinc/22/65/40/343226540.db2.gz ZHJGNAGPQCSWII-ZDUSSCGKSA-N 0 0 249.310 1.623 40 0 BDABRN COC(=O)CCCOc1ccccc1C=O ZINC000037286726 343342792 /nfs/dbraw/zinc/34/27/92/343342792.db2.gz JMMRKXSEJSWRPT-UHFFFAOYSA-N 0 0 222.240 1.831 40 0 BDABRN COC(=O)[C@@H]1CCc2c(cccc2OC)C1 ZINC000039383371 343389373 /nfs/dbraw/zinc/38/93/73/343389373.db2.gz LPVPIHAVUIQSCD-SNVBAGLBSA-N 0 0 220.268 1.973 40 0 BDABRN O=C([O-])[C@H](Cc1ccc(F)cc1)[NH+]1CCCC1 ZINC000041278247 343418240 /nfs/dbraw/zinc/41/82/40/343418240.db2.gz QUFHXHKTYRYUMR-LBPRGKRZSA-N 0 0 237.274 1.917 40 0 BDABRN CCOC(=O)c1c(Cl)cnn1CC ZINC000233706370 259361763 /nfs/dbraw/zinc/36/17/63/259361763.db2.gz GLRYPOWIDJMQRK-UHFFFAOYSA-N 0 0 202.641 1.733 40 0 BDABRN Nc1ccn(Cc2cc(F)ccc2F)n1 ZINC000043458712 343472762 /nfs/dbraw/zinc/47/27/62/343472762.db2.gz UKEQFJDDBNEJLC-UHFFFAOYSA-N 0 0 209.199 1.792 40 0 BDABRN [NH3+][C@@H](CCOCc1ccccc1)C(=O)[O-] ZINC000044563627 343507416 /nfs/dbraw/zinc/50/74/16/343507416.db2.gz QTPSXPIAJFBGLO-JTQLQIEISA-N 0 0 209.245 1.005 40 0 BDABRN CC[C@@H](Oc1cccc(OC)c1)C(=O)N(C)C ZINC000044947997 343519731 /nfs/dbraw/zinc/51/97/31/343519731.db2.gz YHWAFLSOVMCXDO-GFCCVEGCSA-N 0 0 237.299 1.941 40 0 BDABRN CCCc1cc(=O)[nH]c(-n2nc(C)cc2C)n1 ZINC000035587903 343585124 /nfs/dbraw/zinc/58/51/24/343585124.db2.gz DZTHJJDLAVXFBK-UHFFFAOYSA-N 0 0 232.287 1.937 40 0 BDABRN O=Cc1ccc(F)c(-c2ccc(=O)[nH]c2)c1 ZINC000096312079 343668354 /nfs/dbraw/zinc/66/83/54/343668354.db2.gz MPBAAVBCYZQVST-UHFFFAOYSA-N 0 0 217.199 1.994 40 0 BDABRN CCN1C(=O)[C@H](N)[C@H]1c1ccc(C)cc1 ZINC000096525976 343759863 /nfs/dbraw/zinc/75/98/63/343759863.db2.gz DDMKFWWJCORITA-GHMZBOCLSA-N 0 0 204.273 1.226 40 0 BDABRN OCc1cn(Cc2ccc(F)cc2)cn1 ZINC000236507572 343795432 /nfs/dbraw/zinc/79/54/32/343795432.db2.gz RMMMODHHJWLOKM-UHFFFAOYSA-N 0 0 206.220 1.563 40 0 BDABRN CCOCC1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000389982523 343810226 /nfs/dbraw/zinc/81/02/26/343810226.db2.gz JYMWZQJSAVRVCX-VIFPVBQESA-N 0 0 215.293 1.208 40 0 BDABRN OCC(F)(CO)Cc1cccc(F)c1 ZINC000585142221 343877017 /nfs/dbraw/zinc/87/70/17/343877017.db2.gz MBAUHXLNFWGEEI-UHFFFAOYSA-N 0 0 202.200 1.061 40 0 BDABRN CCOC(=O)c1cc(-c2ccoc2)ncn1 ZINC000575622088 343868342 /nfs/dbraw/zinc/86/83/42/343868342.db2.gz DUROLHKILGGBLF-UHFFFAOYSA-N 0 0 218.212 1.913 40 0 BDABRN O=c1cc([C@@H]2CCCO2)[nH]c(=O)n1C1CC1 ZINC000575622286 343869124 /nfs/dbraw/zinc/86/91/24/343869124.db2.gz PFUGWNYKRSYJCZ-VIFPVBQESA-N 0 0 222.244 1.135 40 0 BDABRN CCOC(=O)c1cc([C@@H]2CCCO2)nc(C)n1 ZINC000575622706 343874476 /nfs/dbraw/zinc/87/44/76/343874476.db2.gz QTTHCCYOVGJLSR-NSHDSACASA-N 0 0 236.271 1.813 40 0 BDABRN CN(C)S(=O)(=O)Nc1ccccc1Cl ZINC000005718164 347015450 /nfs/dbraw/zinc/01/54/50/347015450.db2.gz PYMQWBNAFZSJIB-UHFFFAOYSA-N 0 0 234.708 1.558 40 0 BDABRN Nc1ccc(C(=O)CN2CCCC2)cc1N ZINC000036197453 343969759 /nfs/dbraw/zinc/96/97/59/343969759.db2.gz OYEXLRRUIOBBRP-UHFFFAOYSA-N 0 0 219.288 1.130 40 0 BDABRN COc1cc([C@H](C)NN)cc(OC)c1OC ZINC000161793961 344112393 /nfs/dbraw/zinc/11/23/93/344112393.db2.gz UTFPMGKPLCDDQT-ZETCQYMHSA-N 0 0 226.276 1.237 40 0 BDABRN OCCCc1cnn(CC2CCOCC2)c1 ZINC000585143126 344178667 /nfs/dbraw/zinc/17/86/67/344178667.db2.gz WFWDQWLICSKYSZ-UHFFFAOYSA-N 0 0 224.304 1.235 40 0 BDABRN OCC(F)(CO)C/C=C/c1ccccc1 ZINC000585142149 344175533 /nfs/dbraw/zinc/17/55/33/344175533.db2.gz GVKIKPQJNSYGJH-QPJJXVBHSA-N 0 0 210.248 1.783 40 0 BDABRN COc1ccc(-n2cc(CO)nn2)c(C)c1 ZINC000585143390 344178328 /nfs/dbraw/zinc/17/83/28/344178328.db2.gz GQDIVODQIPNMCY-UHFFFAOYSA-N 0 0 219.244 1.077 40 0 BDABRN CCOC(=O)c1ccc(C(C)C)nc1N ZINC000257197719 344239963 /nfs/dbraw/zinc/23/99/63/344239963.db2.gz HGSADEUCVBPOGY-UHFFFAOYSA-N 0 0 208.261 1.964 40 0 BDABRN CCCCNC(=O)c1nn(CC)cc1N ZINC000002537369 537841623 /nfs/dbraw/zinc/84/16/23/537841623.db2.gz XKVQKFUQCBTUMG-UHFFFAOYSA-N 0 0 210.281 1.015 40 0 BDABRN Cc1ccc(C[C@H](C(=O)[O-])[NH+](C)C)cc1 ZINC000041215792 178649732 /nfs/dbraw/zinc/64/97/32/178649732.db2.gz GSYAJUGJYKWTTL-LLVKDONJSA-N 0 0 207.273 1.552 40 0 BDABRN Cc1c(C)[n+]([O-])c(-c2cccs2)n1O ZINC000003190199 344646896 /nfs/dbraw/zinc/64/68/96/344646896.db2.gz DKDXJCWJRBPMOF-UHFFFAOYSA-N 0 0 210.258 1.704 40 0 BDABRN Cc1ccc(N(C)S(C)(=O)=O)cc1C ZINC000222993417 178700640 /nfs/dbraw/zinc/70/06/40/178700640.db2.gz GZXXXOHIVCUEKH-UHFFFAOYSA-N 0 0 213.302 1.699 40 0 BDABRN S=c1[nH]c2nc3n(c2c(=S)[nH]1)CCS3 ZINC000000408939 345520680 /nfs/dbraw/zinc/52/06/80/345520680.db2.gz USTIXPJPMQXFHZ-UHFFFAOYSA-N 0 0 242.354 1.509 40 0 BDABRN CS(=O)(=O)Cc1ccc2nc(N)sc2c1 ZINC000062710262 323091148 /nfs/dbraw/zinc/09/11/48/323091148.db2.gz XILWYGSDNITGHG-UHFFFAOYSA-N 0 0 242.325 1.423 40 0 BDABRN CCCC(=O)N1Cc2cccn2C[C@H](OC)C1 ZINC000575405963 345943633 /nfs/dbraw/zinc/94/36/33/345943633.db2.gz VVVSGROZUDYIJH-LBPRGKRZSA-N 0 0 236.315 1.645 40 0 BDABRN Cc1cccc(-n2ncc(C(N)=O)c2N)c1C ZINC000039111254 179002040 /nfs/dbraw/zinc/00/20/40/179002040.db2.gz WLUFNAZMDYSHGC-UHFFFAOYSA-N 0 0 230.271 1.170 40 0 BDABRN CC[C@@H](C)Nc1cc(C)nc2ncnn21 ZINC000001368952 346208385 /nfs/dbraw/zinc/20/83/85/346208385.db2.gz KOOCDDRADLASCK-SSDOTTSWSA-N 0 0 205.265 1.643 40 0 BDABRN O=C(Nc1ccnc(Cl)c1)[C@@H]1CCOC1 ZINC000236047282 346186613 /nfs/dbraw/zinc/18/66/13/346186613.db2.gz ZCGBVBCCFGLPFL-SSDOTTSWSA-N 0 0 226.663 1.710 40 0 BDABRN Cc1cccc(C)c1C[C@@H](C(=O)[O-])[NH+](C)C ZINC000225141487 179038933 /nfs/dbraw/zinc/03/89/33/179038933.db2.gz MEMIYNINMHTSMX-LBPRGKRZSA-N 0 0 221.300 1.861 40 0 BDABRN [NH3+][C@H](CSCc1cccs1)C(=O)[O-] ZINC000001722696 346470780 /nfs/dbraw/zinc/47/07/80/346470780.db2.gz SYRYKNATHQOKRT-SSDOTTSWSA-N 0 0 217.315 1.393 40 0 BDABRN CCCC[C@H](CC)C(=O)O[C@H](C)C(N)=O ZINC000001871154 346477963 /nfs/dbraw/zinc/47/79/63/346477963.db2.gz YTWHORWZTZTBSD-BDAKNGLRSA-N 0 0 215.293 1.620 40 0 BDABRN CC(=O)c1cc(F)c(NS(C)(=O)=O)c(F)c1 ZINC000116289585 347095973 /nfs/dbraw/zinc/09/59/73/347095973.db2.gz UGIVDXDCLWNMCP-UHFFFAOYSA-N 0 0 249.238 1.539 40 0 BDABRN Cc1cccc(N2CC[C@@H](OCCO)C2)c1 ZINC000096528361 179121681 /nfs/dbraw/zinc/12/16/81/179121681.db2.gz VJXMUFWXFPJSMW-CYBMUJFWSA-N 0 0 221.300 1.583 40 0 BDABRN Nc1c(C=O)cnn1-c1ccc(Cl)cc1 ZINC000003852711 346582222 /nfs/dbraw/zinc/58/22/22/346582222.db2.gz XFFNVCFTRUMTLS-UHFFFAOYSA-N 0 0 221.647 1.920 40 0 BDABRN CC(C)[C@@]1(C)O[C@@H](COC(N)=O)CS1 ZINC000005384636 346615630 /nfs/dbraw/zinc/61/56/30/346615630.db2.gz CYKWIYJJMUJLTM-CBAPKCEASA-N 0 0 219.306 1.586 40 0 BDABRN CCCCCNC(=O)C(=O)NCc1ccco1 ZINC000006596739 346653523 /nfs/dbraw/zinc/65/35/23/346653523.db2.gz ZOGLTZKWSNDUIY-UHFFFAOYSA-N 0 0 238.287 1.202 40 0 BDABRN CCCNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000006879528 346656564 /nfs/dbraw/zinc/65/65/64/346656564.db2.gz AHWFYNAEZSQTQM-VHSXEESVSA-N 0 0 226.320 1.208 40 0 BDABRN Cc1nc(CNC(=O)c2ccccc2F)no1 ZINC000006861465 346656697 /nfs/dbraw/zinc/65/66/97/346656697.db2.gz IGBZAQCHMQRWSE-UHFFFAOYSA-N 0 0 235.218 1.447 40 0 BDABRN CCCCn1nnnc1NCc1ccco1 ZINC000007262220 346658995 /nfs/dbraw/zinc/65/89/95/346658995.db2.gz BXJINIQDEXDKGD-UHFFFAOYSA-N 0 0 221.264 1.678 40 0 BDABRN Cc1cc2c(cc1C)C[NH+](CC(=O)[O-])C2 ZINC000005958199 346633837 /nfs/dbraw/zinc/63/38/37/346633837.db2.gz COAZLZZIHNFJFX-UHFFFAOYSA-N 0 0 205.257 1.704 40 0 BDABRN COC(=O)c1cc2cccc(C)c2[nH]c1=O ZINC000168088542 346726268 /nfs/dbraw/zinc/72/62/68/346726268.db2.gz QKNZSHCZMBMRGV-UHFFFAOYSA-N 0 0 217.224 1.623 40 0 BDABRN COc1cccc2c1cc(C(N)=O)n2C ZINC000008417215 346677604 /nfs/dbraw/zinc/67/76/04/346677604.db2.gz WXVCCPRVTAPHRT-UHFFFAOYSA-N 0 0 204.229 1.286 40 0 BDABRN Cc1cccc(Nc2cc(N)nc(N)n2)c1 ZINC000001681655 179159424 /nfs/dbraw/zinc/15/94/24/179159424.db2.gz GIKOZAZQNPUGKO-UHFFFAOYSA-N 0 0 215.260 1.693 40 0 BDABRN COC[C@H](C)NC(=O)c1ccc(F)c(F)c1F ZINC000016651094 347197225 /nfs/dbraw/zinc/19/72/25/347197225.db2.gz FCJXKLZXZCLPHO-LURJTMIESA-N 0 0 247.216 1.869 40 0 BDABRN Cc1nc(N)[nH]c(=O)c1-c1ccc(Cl)cc1 ZINC000017040387 347228236 /nfs/dbraw/zinc/22/82/36/347228236.db2.gz DPSMTRQSPVOECD-UHFFFAOYSA-N 0 0 235.674 1.981 40 0 BDABRN CCC(=O)N1CCC(c2noc(C)n2)CC1 ZINC000067881325 347248151 /nfs/dbraw/zinc/24/81/51/347248151.db2.gz 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/nfs/dbraw/zinc/06/57/91/175065791.db2.gz NCRUAUCUBRNXGY-UHFFFAOYSA-N 0 0 245.234 1.603 40 0 BDABRN COc1ccc(C2=NC(=O)[C@@](C)(C(C)=O)O2)cc1 ZINC000005004554 175085632 /nfs/dbraw/zinc/08/56/32/175085632.db2.gz MLCDCEYVXVYODO-CYBMUJFWSA-N 0 0 247.250 1.346 40 0 BDABRN COc1ccc(CCOC(C)=O)cc1OC ZINC000001732403 175092796 /nfs/dbraw/zinc/09/27/96/175092796.db2.gz LBERRQIUXJLZNB-UHFFFAOYSA-N 0 0 224.256 1.809 40 0 BDABRN COc1ccc(CNn2cnnc2)cc1 ZINC000000571347 175113345 /nfs/dbraw/zinc/11/33/45/175113345.db2.gz TYCXLOVYWKXJLX-UHFFFAOYSA-N 0 0 204.233 1.030 40 0 BDABRN COc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCCC2)cc1 ZINC000041303047 175115245 /nfs/dbraw/zinc/11/52/45/175115245.db2.gz CRYKWDSRAHBOBM-ZDUSSCGKSA-N 0 0 249.310 1.787 40 0 BDABRN COc1ccc(Cl)cc1C[C@H]([NH3+])C(=O)[O-] ZINC000003679866 175121133 /nfs/dbraw/zinc/12/11/33/175121133.db2.gz GYEARKBBUBYION-QMMMGPOBSA-N 0 0 229.663 1.303 40 0 BDABRN COc1ccc(NC(=O)[C@H](C)NC(C)=O)cc1 ZINC000025380561 175146673 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/nfs/dbraw/zinc/24/80/91/175248091.db2.gz AAYGWMVNFUJRJN-UHFFFAOYSA-N 0 0 206.245 1.802 40 0 BDABRN COc1cccc2c(=O)n3c(nc12)CCC3 ZINC000005514950 175298543 /nfs/dbraw/zinc/29/85/43/175298543.db2.gz HSHKBYVDIBMYSJ-UHFFFAOYSA-N 0 0 216.240 1.351 40 0 biogenic BDABRN COc1ccccc1/C=C/C(=O)N(C)OC ZINC000047219227 175313708 /nfs/dbraw/zinc/31/37/08/175313708.db2.gz HVLBLSNBUQSQHU-CMDGGOBGSA-N 0 0 221.256 1.728 40 0 BDABRN CSc1nc(-c2ccncc2)cc(=O)n1C ZINC000033359365 175587803 /nfs/dbraw/zinc/58/78/03/175587803.db2.gz SKFFPRVYPQFIAJ-UHFFFAOYSA-N 0 0 233.296 1.564 40 0 BDABRN C[C@@H]1CC(=O)NN=C1c1ccc(Cl)c(N)c1 ZINC000034243178 176049793 /nfs/dbraw/zinc/04/97/93/176049793.db2.gz SJPNZSKSDLQPHB-ZCFIWIBFSA-N 0 0 237.690 1.782 40 0 BDABRN C[C@H](c1ccccc1)[C@]1(C)NC(=O)NC1=O ZINC000001563562 177040795 /nfs/dbraw/zinc/04/07/95/177040795.db2.gz IDDLNYIXRAHQFJ-PELKAZGASA-N 0 0 218.256 1.388 40 0 BDABRN C[C@H]1CC(=O)NN=C1c1ccc(Cl)c(N)c1 ZINC000034243179 177062885 /nfs/dbraw/zinc/06/28/85/177062885.db2.gz 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242.340 1.852 40 0 BDABRN CC(=O)Nc1n[nH]cc1Br ZINC000095096538 385263920 /nfs/dbraw/zinc/26/39/20/385263920.db2.gz NISODVPEMARHIK-UHFFFAOYSA-N 0 0 204.027 1.131 40 0 BDABRN CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](O)CC1 ZINC000110916266 385267673 /nfs/dbraw/zinc/26/76/73/385267673.db2.gz DWZSZZQBLOQTIU-BDAKNGLRSA-N 0 0 233.283 1.716 40 0 BDABRN CC[C@](Cl)([C@H](O)C(C)(C)C)S(C)(=O)=O ZINC000096520640 385272211 /nfs/dbraw/zinc/27/22/11/385272211.db2.gz OOSLMVUCVLWKFT-VXNVDRBHSA-N 0 0 242.768 1.783 40 0 BDABRN C[C@](Cl)([C@H](O)c1ccccc1)S(C)(=O)=O ZINC000096520217 385272479 /nfs/dbraw/zinc/27/24/79/385272479.db2.gz XQHIGWANRXQGCW-NXEZZACHSA-N 0 0 248.731 1.720 40 0 BDABRN C[C@@H]1C[C@]([NH3+])(C(=O)[O-])c2cc(F)ccc2O1 ZINC000034164557 385274338 /nfs/dbraw/zinc/27/43/38/385274338.db2.gz IFJLLYGZXTWBJC-KSBSHMNSSA-N 0 0 225.219 1.235 40 0 BDABRN CS(=O)(=O)c1c(N)n[nH]c1C1CCCC1 ZINC000096527358 385280924 /nfs/dbraw/zinc/28/09/24/385280924.db2.gz SHLTUVOTVFKWAU-UHFFFAOYSA-N 0 0 229.305 1.053 40 0 BDABRN CS(=O)(=O)c1cc[nH]c1-c1ccc(N)cc1 ZINC000096531658 385282960 /nfs/dbraw/zinc/28/29/60/385282960.db2.gz VNLJBTHUWVXDKZ-UHFFFAOYSA-N 0 0 236.296 1.667 40 0 BDABRN Cc1noc(COc2ccc(C=O)cc2)n1 ZINC000020253967 385369233 /nfs/dbraw/zinc/36/92/33/385369233.db2.gz UDUBGWDZNCCFIF-UHFFFAOYSA-N 0 0 218.212 1.770 40 0 BDABRN COC(=O)[C@H](N)C(C(F)(F)F)C(F)(F)F ZINC000016159303 385402950 /nfs/dbraw/zinc/40/29/50/385402950.db2.gz KSIDOGURSVEJEZ-UWTATZPHSA-N 0 0 239.115 1.228 40 0 BDABRN O=C([C@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000170594306 385432150 /nfs/dbraw/zinc/43/21/50/385432150.db2.gz BZLHCYUKCYVCMG-QJPTWQEYSA-N 0 0 239.315 1.335 40 0 BDABRN CNC(=O)Nc1ccc2nsnc2c1 ZINC000408999012 385437628 /nfs/dbraw/zinc/43/76/28/385437628.db2.gz VUIJDQHHPNTXSD-UHFFFAOYSA-N 0 0 208.246 1.443 40 0 BDABRN C[NH2+][C@@](C)(C(=O)[O-])c1cccc(OC)c1 ZINC000037180649 385598384 /nfs/dbraw/zinc/59/83/84/385598384.db2.gz QUQYFPWVQPAYHN-LLVKDONJSA-N 0 0 209.245 1.214 40 0 BDABRN C[C@]12CC=CC[C@@H]1C(=O)N(c1nccs1)C2=O ZINC000000616669 385622400 /nfs/dbraw/zinc/62/24/00/385622400.db2.gz OEUOZRFPYCRANJ-PELKAZGASA-N 0 0 248.307 1.989 40 0 BDABRN CN[C@H](C(=O)OC)c1ccccc1Cl ZINC000037396279 385642255 /nfs/dbraw/zinc/64/22/55/385642255.db2.gz MPBMOVUTKHXLRI-VIFPVBQESA-N 0 0 213.664 1.774 40 0 BDABRN CCC/C=C/C=C/C1C[C@H](O)C(O)[C@@H](O)C1 ZINC000253409070 385675283 /nfs/dbraw/zinc/67/52/83/385675283.db2.gz ZKLGONMUSTXSKO-VCELFTLOSA-N 0 0 226.316 1.392 40 0 biogenic,in-vitro BDABRN CCN(CC)c1ccc([C@@H]2C[C@@]2([NH3+])C(=O)[O-])cc1 ZINC000062712913 385696072 /nfs/dbraw/zinc/69/60/72/385696072.db2.gz XAWUGKKVGXLGLS-JSGCOSHPSA-N 0 0 248.326 1.802 40 0 BDABRN O=C([O-])COc1ccccc1C[NH2+]C1CC1 ZINC000062716842 385705759 /nfs/dbraw/zinc/70/57/59/385705759.db2.gz IEEBCTOFYGYDAE-UHFFFAOYSA-N 0 0 221.256 1.402 40 0 BDABRN CNC(=O)[C@@]1(C)CCCN(c2cc(C)ncn2)C1 ZINC000257290756 385760302 /nfs/dbraw/zinc/76/03/02/385760302.db2.gz QEEUWTWTAVYQKJ-ZDUSSCGKSA-N 0 0 248.330 1.138 40 0 BDABRN c1cnc(N2CCC(c3cnccn3)CC2)nc1 ZINC000257320258 385763817 /nfs/dbraw/zinc/76/38/17/385763817.db2.gz VVYOXUGGWPORJZ-UHFFFAOYSA-N 0 0 241.298 1.651 40 0 BDABRN Cc1c[nH]c([C@H]2CN(Cc3c[nH]cn3)CCO2)n1 ZINC000257329181 385764337 /nfs/dbraw/zinc/76/43/37/385764337.db2.gz XIVNZLFAJNOQOD-LLVKDONJSA-N 0 0 247.302 1.015 40 0 BDABRN O=C(CC1CCCC1)N1CC(c2ccncn2)C1 ZINC000257344973 385767815 /nfs/dbraw/zinc/76/78/15/385767815.db2.gz ZZKVFVPXBPWCFK-UHFFFAOYSA-N 0 0 245.326 1.983 40 0 BDABRN Cc1c2c(cc3c1CN(C)C[C@@H]3O)OCO2 ZINC000261829923 385830589 /nfs/dbraw/zinc/83/05/89/385830589.db2.gz ZIUUMZBYKDVXQJ-JTQLQIEISA-N 0 0 221.256 1.203 40 0 BDABRN COC[C@H]1CCN1C(=O)c1cncc(F)c1 ZINC000294429944 385849784 /nfs/dbraw/zinc/84/97/84/385849784.db2.gz SIQGRXSQBCYAOZ-SNVBAGLBSA-N 0 0 224.235 1.082 40 0 BDABRN CCC[C@@H](NCc1ccco1)C(=O)OC ZINC000096904741 385998932 /nfs/dbraw/zinc/99/89/32/385998932.db2.gz ZBYDJRSOHDISGU-SNVBAGLBSA-N 0 0 211.261 1.711 40 0 BDABRN Cn1ccc(NC(=O)c2ccc(F)s2)n1 ZINC000252510706 386011041 /nfs/dbraw/zinc/01/10/41/386011041.db2.gz ZOROIRUDWYZIBR-UHFFFAOYSA-N 0 0 225.248 1.873 40 0 BDABRN CCc1ccc(CC)c(CNS(C)(=O)=O)c1 ZINC000223635021 386092087 /nfs/dbraw/zinc/09/20/87/386092087.db2.gz PJOCUTQJWODPOE-UHFFFAOYSA-N 0 0 241.356 1.861 40 0 BDABRN COC(=O)c1cccn1Cc1ccccn1 ZINC000223722626 386096077 /nfs/dbraw/zinc/09/60/77/386096077.db2.gz HSTFSGOIAXMIIK-UHFFFAOYSA-N 0 0 216.240 1.718 40 0 BDABRN C[C@@H](NC(=O)C1CCC1)c1cnn(C)c1 ZINC000027919551 386137461 /nfs/dbraw/zinc/13/74/61/386137461.db2.gz BHQHZDUVNUCVKR-MRVPVSSYSA-N 0 0 207.277 1.397 40 0 BDABRN CC(C)C(C)(C)NC(=O)c1cc(N)n[nH]1 ZINC000225972999 386229490 /nfs/dbraw/zinc/22/94/90/386229490.db2.gz QPPYGYYNLSFXOW-UHFFFAOYSA-N 0 0 210.281 1.156 40 0 BDABRN CCOC(=O)C(O)=CC(=O)c1cccc(C)c1 ZINC000100025904 386507738 /nfs/dbraw/zinc/50/77/38/386507738.db2.gz OYACLXVMLGXLLI-UHFFFAOYSA-N 0 0 234.251 1.700 40 0 BDABRN Cc1c2ccc(=O)ccc2c(C)n1CCO ZINC000218891916 386580975 /nfs/dbraw/zinc/58/09/75/386580975.db2.gz VTLSBVNBGNGSAQ-UHFFFAOYSA-N 0 0 217.268 1.611 40 0 BDABRN CC[C@@H](C)[C@H]([NH2+]Cc1cnc(C)nc1)C(=O)[O-] ZINC000218752498 386549781 /nfs/dbraw/zinc/54/97/81/386549781.db2.gz BHRVIWOFBZJKIJ-KCJUWKMLSA-N 0 0 237.303 1.374 40 0 BDABRN NS(=O)(=O)c1cccc(OC2CCCC2)c1 ZINC000218742554 386550048 /nfs/dbraw/zinc/55/00/48/386550048.db2.gz QRQVIIBQOBBDNK-UHFFFAOYSA-N 0 0 241.312 1.655 40 0 BDABRN Cc1n[nH]c2c1[C@H](c1ccccn1)N(C)C2=O ZINC000006747799 386562223 /nfs/dbraw/zinc/56/22/23/386562223.db2.gz FVHDBZVCNMIABA-NSHDSACASA-N 0 0 228.255 1.288 40 0 BDABRN COCCn1cccc(Br)c1=O ZINC000097910682 386667548 /nfs/dbraw/zinc/66/75/48/386667548.db2.gz DEQOIVSGAGJLOV-UHFFFAOYSA-N 0 0 232.077 1.257 40 0 BDABRN C[C@@](O)(c1cccnc1)[C@@](C)(O)c1cccnc1 ZINC000032148830 386711408 /nfs/dbraw/zinc/71/14/08/386711408.db2.gz VVMJKASGEROCDA-OKILXGFUSA-N 0 0 244.294 1.592 40 0 BDABRN CCn1ncc2c1C[C@@H](C(N)=S)CCC2 ZINC000575423489 387038662 /nfs/dbraw/zinc/03/86/62/387038662.db2.gz FODTYFXWYQVVRR-QMMMGPOBSA-N 0 0 223.345 1.684 40 0 BDABRN CC(C)n1ncc2c1C[C@H](C(N)=O)CCC2 ZINC000575424858 387046054 /nfs/dbraw/zinc/04/60/54/387046054.db2.gz PNCYLIOOOSMRAL-SECBINFHSA-N 0 0 221.304 1.444 40 0 BDABRN COc1ccc(Sc2nnc(C)[nH]2)c(N)c1 ZINC000070462255 387068070 /nfs/dbraw/zinc/06/80/70/387068070.db2.gz ASDWEWYUPBUAEI-UHFFFAOYSA-N 0 0 236.300 1.855 40 0 BDABRN CCCCN1C(=S)N[C@H](OC)C1(C)C ZINC000005783569 387514958 /nfs/dbraw/zinc/51/49/58/387514958.db2.gz JINKGXIDNNTYRT-MRVPVSSYSA-N 0 0 216.350 1.728 40 0 BDABRN CC(C)(C)OC(=O)N1CCC(F)(F)C(=O)C1 ZINC000238150419 387678767 /nfs/dbraw/zinc/67/87/67/387678767.db2.gz YGVJNEABGLZMJT-UHFFFAOYSA-N 0 0 235.230 1.832 40 0 BDABRN CC(C)n1cc(N)c(NC[C@H]2CCCO2)n1 ZINC000095836732 387851255 /nfs/dbraw/zinc/85/12/55/387851255.db2.gz HKUCPMKQKGWRSM-SECBINFHSA-N 0 0 224.308 1.637 40 0 BDABRN Cc1cn(CCF)nc1NCc1ccn(C)n1 ZINC000256050997 387858336 /nfs/dbraw/zinc/85/83/36/387858336.db2.gz HHXFERCQISMOOL-UHFFFAOYSA-N 0 0 237.282 1.507 40 0 BDABRN Cn1nc(NCc2ccccc2)cc1C(N)=O ZINC000256051175 387859276 /nfs/dbraw/zinc/85/92/76/387859276.db2.gz IAMSFAHPDWXEDC-UHFFFAOYSA-N 0 0 230.271 1.131 40 0 BDABRN CCn1ncc(NCc2cnn(C)c2)c1C ZINC000256053831 387862493 /nfs/dbraw/zinc/86/24/93/387862493.db2.gz TVMISHROIHFWEV-UHFFFAOYSA-N 0 0 219.292 1.557 40 0 BDABRN CCCn1cc(CNc2cn(C)nc2OC)cn1 ZINC000256055263 387862913 /nfs/dbraw/zinc/86/29/13/387862913.db2.gz ZZAXZSLFNIDGAG-UHFFFAOYSA-N 0 0 249.318 1.647 40 0 BDABRN CC(C)n1cc(CNc2cnn(CCO)c2)cn1 ZINC000256054134 387863312 /nfs/dbraw/zinc/86/33/12/387863312.db2.gz VAZGUJBHJYUSHM-UHFFFAOYSA-N 0 0 249.318 1.265 40 0 BDABRN CS(=O)(=O)Nc1ccc2nc(N)sc2c1 ZINC000082308061 388027396 /nfs/dbraw/zinc/02/73/96/388027396.db2.gz KFUJKPJZJMILQO-UHFFFAOYSA-N 0 0 243.313 1.250 40 0 BDABRN CC(=O)c1c(O)cc(C)n(Cc2ccco2)c1=O ZINC000016769451 388361609 /nfs/dbraw/zinc/36/16/09/388361609.db2.gz KJTNZWFNLCAWFY-UHFFFAOYSA-N 0 0 247.250 1.706 40 0 BDABRN Cc1noc(CO)c1NC(=O)OC(C)(C)C ZINC000217888658 388382933 /nfs/dbraw/zinc/38/29/33/388382933.db2.gz SEMDWKWZNSFGLN-UHFFFAOYSA-N 0 0 228.248 1.822 40 0 BDABRN COCOc1cncc(Br)c1 ZINC000083748961 256754569 /nfs/dbraw/zinc/75/45/69/256754569.db2.gz FHCKGEVQIVVNSE-UHFFFAOYSA-N 0 0 218.050 1.827 40 0 BDABRN COc1cc(N)cc(Br)c1N ZINC000136310042 388530752 /nfs/dbraw/zinc/53/07/52/388530752.db2.gz ICPJHGIIFZSCON-UHFFFAOYSA-N 0 0 217.066 1.622 40 0 BDABRN COC(=O)[C@@H](N)[C@@H](C)c1c[nH]c2ccccc21 ZINC000082299015 388587203 /nfs/dbraw/zinc/58/72/03/388587203.db2.gz MODKVBLBJQCEKA-UFBFGSQYSA-N 0 0 232.283 1.772 40 0 BDABRN Nc1ccnc2c(Br)cnn21 ZINC000091301668 388612492 /nfs/dbraw/zinc/61/24/92/388612492.db2.gz IJLDEPNFJQGNGY-UHFFFAOYSA-N 0 0 213.038 1.074 40 0 BDABRN Cc1cc(Br)cnc1CO ZINC000090413296 177724310 /nfs/dbraw/zinc/72/43/10/177724310.db2.gz FVMSGXSGQKWTHM-UHFFFAOYSA-N 0 0 202.051 1.645 40 0 BDABRN COc1cc(C)cc2c3[nH]n(C)c(=O)c3cnc12 ZINC000064874661 388670971 /nfs/dbraw/zinc/67/09/71/388670971.db2.gz VEMPFNYTOPAJSZ-UHFFFAOYSA-N 0 0 243.266 1.732 40 0 BDABRN C[N@@H+]1C[C@@H](C(=O)[O-])[C@@]2(Cc3ccccc3C2=O)C1 ZINC000248083250 388673476 /nfs/dbraw/zinc/67/34/76/388673476.db2.gz QPJACMHLISCDJD-SMDDNHRTSA-N 0 0 245.278 1.058 40 0 BDABRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1cccnc1 ZINC000018091161 388631022 /nfs/dbraw/zinc/63/10/22/388631022.db2.gz FRJLMKLXPWNZOS-QCMRWSPLSA-N 0 0 240.262 1.393 40 0 BDABRN COC(=O)Cc1ccc(Cl)nc1N ZINC000199819470 388654671 /nfs/dbraw/zinc/65/46/71/388654671.db2.gz YNMBJCYITVLXBS-UHFFFAOYSA-N 0 0 200.625 1.033 40 0 BDABRN CC[NH2+]Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717129 388655245 /nfs/dbraw/zinc/65/52/45/388655245.db2.gz OFQIUZYPNOJJLI-UHFFFAOYSA-N 0 0 243.690 1.913 40 0 BDABRN CC(C)C[NH2+]Cc1cccc(OCC(=O)[O-])c1 ZINC000062717068 388656097 /nfs/dbraw/zinc/65/60/97/388656097.db2.gz GGXOHROUHSCQJJ-UHFFFAOYSA-N 0 0 237.299 1.896 40 0 BDABRN Cc1cc(Br)cnc1NC=O ZINC000062701869 177724646 /nfs/dbraw/zinc/72/46/46/177724646.db2.gz FFQZIHKVNJWQDX-UHFFFAOYSA-N 0 0 215.050 1.721 40 0 BDABRN CN(C)CC[NH2+]Cc1ccccc1C(=O)[O-] ZINC000020477647 388773126 /nfs/dbraw/zinc/77/31/26/388773126.db2.gz AUBSVOPXGHBUDH-UHFFFAOYSA-N 0 0 222.288 1.036 40 0 BDABRN CCCNC(=O)c1cc(N)c(N)cc1Cl ZINC000225728445 388842873 /nfs/dbraw/zinc/84/28/73/388842873.db2.gz UCYKNEGDRFBCMG-UHFFFAOYSA-N 0 0 227.695 1.644 40 0 BDABRN CN(Cc1ccccc1)CC1OCCO1 ZINC000265917490 388993942 /nfs/dbraw/zinc/99/39/42/388993942.db2.gz SLTCKDQZSHFWHD-UHFFFAOYSA-N 0 0 207.273 1.491 40 0 BDABRN CCC(=O)O[C@H]1CCC[C@@H]1OC(=O)CC ZINC000001677497 168251558 /nfs/dbraw/zinc/25/15/58/168251558.db2.gz FKZGPIAPNBCBNE-IUCAKERBSA-N 0 0 214.261 1.814 40 0 BDABRN Nc1cc(-c2cccc(N3CCOCC3)c2)no1 ZINC000089211596 132311135 /nfs/dbraw/zinc/31/11/35/132311135.db2.gz USPFYCZKLJATSI-UHFFFAOYSA-N 0 0 245.282 1.760 40 0 BDABRN COC(=O)[C@H]1CN(c2ccccc2)CCC1=O ZINC000001593184 132314138 /nfs/dbraw/zinc/31/41/38/132314138.db2.gz DMDHVVYYWZYVIK-NSHDSACASA-N 0 0 233.267 1.255 40 0 BDABRN CN1c2ccccc2C(=O)C(C)(C)C1=O ZINC000001735255 132314578 /nfs/dbraw/zinc/31/45/78/132314578.db2.gz YZTMKCCMFARKLV-UHFFFAOYSA-N 0 0 203.241 1.872 40 0 BDABRN Cc1cc(Cl)nc(N2CCCC[C@H]2CO)n1 ZINC000072203233 132396787 /nfs/dbraw/zinc/39/67/87/132396787.db2.gz VUHXBARVEAIBEW-VIFPVBQESA-N 0 0 241.722 1.790 40 0 BDABRN CCOC(=O)C(=O)Oc1ccc2nccnc2c1 ZINC000408975042 134816887 /nfs/dbraw/zinc/81/68/87/134816887.db2.gz IYLGYAMAVUOGLA-UHFFFAOYSA-N 0 0 246.222 1.098 40 0 BDABRN CCCCCNC(=O)C(=O)NC(C)(C)C ZINC000006596723 134866511 /nfs/dbraw/zinc/86/65/11/134866511.db2.gz YBYBDEANXKLQOJ-UHFFFAOYSA-N 0 0 214.309 1.208 40 0 BDABRN CCn1cc(NC(=O)c2cc(F)c[nH]2)cn1 ZINC000334888665 135835477 /nfs/dbraw/zinc/83/54/77/135835477.db2.gz LCLLYPSAVKQURF-UHFFFAOYSA-N 0 0 222.223 1.623 40 0 BDABRN O=Cc1[nH]nc2nc(Cl)nc(Cl)c12 ZINC000097758387 397952397 /nfs/dbraw/zinc/95/23/97/397952397.db2.gz MRLQQIVPWLJATN-UHFFFAOYSA-N 0 0 217.015 1.472 40 0 BDABRN CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@@H]1CO ZINC000200688062 397954341 /nfs/dbraw/zinc/95/43/41/397954341.db2.gz 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CC(C)(C)OC(=O)N1CCn2nccc2C1 ZINC000095635248 386525218 /nfs/dbraw/zinc/52/52/18/386525218.db2.gz DVXJIVBUWXAWHA-UHFFFAOYSA-N 0 0 223.276 1.634 40 0 BDABRN CCOC(=O)c1nc(-c2ccc(N)cc2)[nH]c1C ZINC000521396147 386724973 /nfs/dbraw/zinc/72/49/73/386724973.db2.gz PSJBCZTVFWHQOJ-NSHDSACASA-N 0 0 245.282 1.422 40 0 BDABRN CC(C)CCC[C@H](O)[C@H]1C[C@@H](CO)OC1=O ZINC000229761208 386762358 /nfs/dbraw/zinc/76/23/58/386762358.db2.gz DRHZNTAKNLCGTI-AXFHLTTASA-N 0 0 230.304 1.098 40 0 biogenic,in-vitro BDABRN CN(C)C1=CC(=S)N[C@@H]2CCCC[C@H]12 ZINC000006371908 386823734 /nfs/dbraw/zinc/82/37/34/386823734.db2.gz ZPACZLNBULURFU-DTWKUNHWSA-N 0 0 210.346 1.921 40 0 BDABRN COC(=O)c1c[nH]nc1-c1ccncc1 ZINC000358091718 386890879 /nfs/dbraw/zinc/89/08/79/386890879.db2.gz VKNCKOKOQRUSFM-UHFFFAOYSA-N 0 0 203.201 1.258 40 0 BDABRN [NH3+]Cc1nc(C(F)(F)F)n2ccccc12 ZINC000212063334 386898688 /nfs/dbraw/zinc/89/86/88/386898688.db2.gz PRESXSLRPXNUPI-UHFFFAOYSA-N 0 0 215.178 1.812 40 0 BDABRN 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387474776 /nfs/dbraw/zinc/47/47/76/387474776.db2.gz LZBUVJCWEYZYKD-JLHYYAGUSA-N 0 0 222.292 1.514 40 0 BDABRN CCCn1cc(CNc2cc(C)nn2C)cn1 ZINC000116916073 387852389 /nfs/dbraw/zinc/85/23/89/387852389.db2.gz BFAUBMOUJMOAPV-UHFFFAOYSA-N 0 0 233.319 1.947 40 0 BDABRN CC(C)n1nccc1CNCc1cnn(C)c1 ZINC000256053526 387862321 /nfs/dbraw/zinc/86/23/21/387862321.db2.gz RUGFSHHRRKZNGQ-UHFFFAOYSA-N 0 0 233.319 1.487 40 0 BDABRN COc1ncc(NC(=O)Cc2ccccc2)cn1 ZINC000224280696 388015014 /nfs/dbraw/zinc/01/50/14/388015014.db2.gz NVFPCTWBUYFMLS-UHFFFAOYSA-N 0 0 243.266 1.666 40 0 BDABRN COC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1c1ccccc1 ZINC000001701137 256510661 /nfs/dbraw/zinc/51/06/61/256510661.db2.gz FEAWPMCUFZGKME-QWRGUYRKSA-N 0 0 248.278 1.895 40 0 BDABRN O=C([O-])C[NH2+]Cc1cnc(-c2ccccc2)nc1 ZINC000218749599 388391754 /nfs/dbraw/zinc/39/17/54/388391754.db2.gz KKSFBHIPYQUFIT-UHFFFAOYSA-N 0 0 243.266 1.318 40 0 BDABRN COC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1c1ccccc1 ZINC000001701139 388586993 /nfs/dbraw/zinc/58/69/93/388586993.db2.gz FEAWPMCUFZGKME-WDEREUQCSA-N 0 0 248.278 1.895 40 0 BDABRN C[C@]([NH3+])(CSCc1ccccc1)C(=O)[O-] ZINC000001763012 388587797 /nfs/dbraw/zinc/58/77/97/388587797.db2.gz GPRLUSIRSONVHX-NSHDSACASA-N 0 0 225.313 1.722 40 0 BDABRN CCC/C=C/C=C/[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1CO ZINC000253481015 388601702 /nfs/dbraw/zinc/60/17/02/388601702.db2.gz UOYPTGKFAQWZSS-YSDCZJMXSA-N 0 0 240.343 1.639 40 0 biogenic,in-vitro BDABRN CCC/C=C/C=C/[C@@H]1CC[C@H](O)[C@H](O)[C@H]1CO ZINC000253481014 388602148 /nfs/dbraw/zinc/60/21/48/388602148.db2.gz UOYPTGKFAQWZSS-FVFJZKDHSA-N 0 0 240.343 1.639 40 0 biogenic,in-vitro BDABRN O=c1[nH]ncc2scc(Br)c21 ZINC000219833977 388584233 /nfs/dbraw/zinc/58/42/33/388584233.db2.gz UGBZEXIYPIINRX-UHFFFAOYSA-N 0 0 231.074 1.747 40 0 BDABRN CCc1cccc2c3nn(C)c(=O)c-3c[nH]c12 ZINC000064874797 388672024 /nfs/dbraw/zinc/67/20/24/388672024.db2.gz OXVZVGPSAXEOAR-UHFFFAOYSA-N 0 0 227.267 1.977 40 0 BDABRN Nc1c(Cl)ncnc1NC1CCC(O)CC1 ZINC000062362324 388651165 /nfs/dbraw/zinc/65/11/65/388651165.db2.gz MZJFINZTNMLVAC-UHFFFAOYSA-N 0 0 242.710 1.428 40 0 BDABRN [NH3+][C@@]1(C(=O)[O-])C[C@H]1c1cccc(Cl)c1 ZINC000062713066 388654940 /nfs/dbraw/zinc/65/49/40/388654940.db2.gz OODBVUKYDALPOP-WPRPVWTQSA-N 0 0 211.648 1.609 40 0 BDABRN CC[NH2+]Cc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000062716899 388655133 /nfs/dbraw/zinc/65/51/33/388655133.db2.gz FGFCYHBLOIPKIU-UHFFFAOYSA-N 0 0 239.271 1.268 40 0 BDABRN CON(C)C(=O)CC(=O)OCc1ccccc1 ZINC000199813078 388655110 /nfs/dbraw/zinc/65/51/10/388655110.db2.gz DMRAHTDEHDQKIB-UHFFFAOYSA-N 0 0 237.255 1.140 40 0 BDABRN NCc1nc(C2=Cc3ccccc3OC2)no1 ZINC000062716581 388655139 /nfs/dbraw/zinc/65/51/39/388655139.db2.gz WUWLTKDQNNCZBV-UHFFFAOYSA-N 0 0 229.239 1.461 40 0 BDABRN CC(=O)c1[nH]c(=O)ccc1Br ZINC000306551894 388656022 /nfs/dbraw/zinc/65/60/22/388656022.db2.gz ATKSXRPKPHIOCX-UHFFFAOYSA-N 0 0 216.034 1.752 40 0 BDABRN OCC1CCN(c2cc(NC3CC3)ncn2)CC1 ZINC000079439407 388696333 /nfs/dbraw/zinc/69/63/33/388696333.db2.gz IBDSSUHMFUINJU-UHFFFAOYSA-N 0 0 248.330 1.260 40 0 BDABRN CC(C)C(=O)Nc1ccc(N(C)C)c(N)c1 ZINC000226262603 388713684 /nfs/dbraw/zinc/71/36/84/388713684.db2.gz APZHFJBHVWQHMN-UHFFFAOYSA-N 0 0 221.304 1.929 40 0 BDABRN Cc1nnc2sc(NC(=O)C(C)C)nn12 ZINC000021526233 388812464 /nfs/dbraw/zinc/81/24/64/388812464.db2.gz NZLXUOYNXYKCDE-UHFFFAOYSA-N 0 0 225.277 1.089 40 0 BDABRN COCc1n[nH]c([C@H](N)c2ccc(F)cc2)n1 ZINC000095533294 388777023 /nfs/dbraw/zinc/77/70/23/388777023.db2.gz NXSZYJBBXABQDN-SNVBAGLBSA-N 0 0 236.250 1.138 40 0 BDABRN Cc1ccc([C@H](N)c2ncn(C)n2)cc1 ZINC000095534204 388777194 /nfs/dbraw/zinc/77/71/94/388777194.db2.gz ATEDORZDKYIUEI-JTQLQIEISA-N 0 0 202.261 1.172 40 0 BDABRN CCOC(=O)/C=C/c1ccc(OC)c(O)c1 ZINC000095933260 388790936 /nfs/dbraw/zinc/79/09/36/388790936.db2.gz ONOCGKVKAPMGRX-FNORWQNLSA-N 0 0 222.240 1.977 40 0 biogenic BDABRN CCn1ccc(C(=O)Nc2cc(C)on2)n1 ZINC000002768034 388837010 /nfs/dbraw/zinc/83/70/10/388837010.db2.gz FGVMTEFRGIITMY-UHFFFAOYSA-N 0 0 220.232 1.452 40 0 BDABRN COC(=O)c1ccc(N2CCOCC2)nc1C ZINC000072224589 132231766 /nfs/dbraw/zinc/23/17/66/132231766.db2.gz XBRWKJBZPVGXLT-UHFFFAOYSA-N 0 0 236.271 1.013 40 0 BDABRN c1nncn1-c1ccccc1N1CCOCC1 ZINC000045958046 132300014 /nfs/dbraw/zinc/30/00/14/132300014.db2.gz OQCJVNZACIUVKZ-UHFFFAOYSA-N 0 0 230.271 1.104 40 0 BDABRN CC(=O)c1ccc(N2CCOCC2=O)cc1 ZINC000077034401 132303550 /nfs/dbraw/zinc/30/35/50/132303550.db2.gz JFLUIUFXYBZLCI-UHFFFAOYSA-N 0 0 219.240 1.252 40 0 BDABRN C[C@@H]1CNC(=S)N(c2ccccc2)C1=O ZINC000005763776 132318043 /nfs/dbraw/zinc/31/80/43/132318043.db2.gz LXFKAXBKHXLTSM-MRVPVSSYSA-N 0 0 220.297 1.544 40 0 BDABRN C[C@@H]1CCC[C@@H](C)N1c1nc(=O)cc(N)[nH]1 ZINC000019820078 132327612 /nfs/dbraw/zinc/32/76/12/132327612.db2.gz VRKKQKHQKGHDDT-HTQZYQBOSA-N 0 0 222.292 1.119 40 0 BDABRN C[C@@H]1C[NH2+]CCN1c1ccccc1C(=O)[O-] ZINC000039952799 132346984 /nfs/dbraw/zinc/34/69/84/132346984.db2.gz BXVIOFMGYMZHHJ-SECBINFHSA-N 0 0 220.272 1.183 40 0 BDABRN C[C@@H]1CN(c2cccc(C(=O)[O-])c2)CC[NH2+]1 ZINC000039952809 132347088 /nfs/dbraw/zinc/34/70/88/132347088.db2.gz UMQXZVVWEWMPRV-SECBINFHSA-N 0 0 220.272 1.183 40 0 BDABRN Oc1cccc2ccc(N3CCC(O)CC3)nc12 ZINC000041669941 132350529 /nfs/dbraw/zinc/35/05/29/132350529.db2.gz OHWWBRJFLLQFGA-UHFFFAOYSA-N 0 0 244.294 1.902 40 0 BDABRN O=C([O-])c1ccc(Cl)cc1N1CC[NH2+]CC1 ZINC000042684485 132352599 /nfs/dbraw/zinc/35/25/99/132352599.db2.gz QYMDJPOGWIKPCU-UHFFFAOYSA-N 0 0 240.690 1.448 40 0 BDABRN CN1CCCc2cc(C=O)cc(C=O)c21 ZINC000047843890 132355312 /nfs/dbraw/zinc/35/53/12/132355312.db2.gz YPAMOMZXFAPMEL-UHFFFAOYSA-N 0 0 203.241 1.694 40 0 BDABRN Cc1nc(Cl)cc(N2CCOC[C@H]2C)n1 ZINC000052836212 132362645 /nfs/dbraw/zinc/36/26/45/132362645.db2.gz FWCHWKYIAZTVKN-SSDOTTSWSA-N 0 0 227.695 1.664 40 0 BDABRN Cc1nnc(C2CCN(c3ncccn3)CC2)o1 ZINC000072357230 132396348 /nfs/dbraw/zinc/39/63/48/132396348.db2.gz RBAQLOLAERVMJX-UHFFFAOYSA-N 0 0 245.286 1.552 40 0 BDABRN CSc1nccc(N2CCC[C@@H](CO)C2)n1 ZINC000072203366 132396567 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