smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Oc2ccc(N)cc2)nc(N)n1 ZINC000058825947 178214194 /nfs/dbraw/zinc/21/41/94/178214194.db2.gz DZHYSJACRDRPKZ-UHFFFAOYSA-N 0 0 216.244 1.742 10 10 BDCERN C[S@@](=O)CCn1ccc2cc(N)ccc21 ZINC000400619842 538949736 /nfs/dbraw/zinc/94/97/36/538949736.db2.gz YZFUYSHYTLTLCZ-OAHLLOKOSA-N 0 0 222.313 1.602 10 10 BDCERN Nc1ccc(Cn2ccsc2=O)cc1 ZINC000070914180 361879665 /nfs/dbraw/zinc/87/96/65/361879665.db2.gz VNABMQKQMVXHGV-UHFFFAOYSA-N 0 0 206.270 1.540 10 10 BDCERN Oc1ccccc1[C@@H]1CN2CCSC2=N1 ZINC000238728122 259325561 /nfs/dbraw/zinc/32/55/61/259325561.db2.gz UWSRSQGOOOLTTI-VIFPVBQESA-N 0 0 220.297 1.852 10 10 BDCERN O=[N+]([O-])c1cc(F)c([O-])c([C@H]2CCC[NH2+]2)c1 ZINC000072202404 343071701 /nfs/dbraw/zinc/07/17/01/343071701.db2.gz RNDQADMVLRFTMQ-SECBINFHSA-N 0 0 226.207 1.864 10 10 BDCERN CC[C@@H](O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000163178993 346550555 /nfs/dbraw/zinc/55/05/55/346550555.db2.gz MDXUZQXWOHTCRO-SNVBAGLBSA-N 0 0 227.279 1.782 10 10 BDCERN Cc1nccn1CCN(C)c1ccc(N)cc1 ZINC000049330752 180252535 /nfs/dbraw/zinc/25/25/35/180252535.db2.gz GRJCVPSOZYSGFU-UHFFFAOYSA-N 0 0 230.315 1.910 10 10 BDCERN CC(=O)N(C)/C=C/c1ccc(O)c(O)c1 ZINC000211784913 188008330 /nfs/dbraw/zinc/00/83/30/188008330.db2.gz DFZRXBWVBGWLFD-AATRIKPKSA-N 0 0 207.229 1.547 10 10 BDCERN Cn1nccc1NCc1ccc(O)cc1O ZINC000020352783 180851839 /nfs/dbraw/zinc/85/18/39/180851839.db2.gz PDEBSHRXMKFBJP-UHFFFAOYSA-N 0 0 219.244 1.443 10 10 BDCERN NC(=O)c1cc(Nc2ccc(N)cc2)ccn1 ZINC000035673200 181291041 /nfs/dbraw/zinc/29/10/41/181291041.db2.gz TUYIVBRXBFPAMA-UHFFFAOYSA-N 0 0 228.255 1.506 10 10 BDCERN [NH3+][C@H](CO)c1cccc(Br)c1[O-] ZINC000072198718 181621070 /nfs/dbraw/zinc/62/10/70/181621070.db2.gz YQNUKWBOXOLUSU-SSDOTTSWSA-N 0 0 232.077 1.147 10 10 BDCERN Nc1ccc(Cn2c(=O)oc3cccnc32)cc1 ZINC000057874957 181709595 /nfs/dbraw/zinc/70/95/95/181709595.db2.gz UIYHMIYQHDKUGK-UHFFFAOYSA-N 0 0 241.250 1.620 10 10 BDCERN Nc1ccc(NC(=O)Cn2ccc(=O)cc2)cc1 ZINC000033507434 181714290 /nfs/dbraw/zinc/71/42/90/181714290.db2.gz RCKMBEXAZLTUDG-UHFFFAOYSA-N 0 0 243.266 1.069 10 10 BDCERN Oc1ccc(CNc2nncs2)c(O)c1O ZINC000083366799 183272451 /nfs/dbraw/zinc/27/24/51/183272451.db2.gz QXIIPLQGKZVIIJ-UHFFFAOYSA-N 0 0 239.256 1.267 10 10 BDCERN CCCNC(=O)CCOc1ccc(N)cc1 ZINC000040292085 169217895 /nfs/dbraw/zinc/21/78/95/169217895.db2.gz BHSVGJNTQZVWOD-UHFFFAOYSA-N 0 0 222.288 1.564 10 10 BDCERN Nc1ccc2c(c1)c(=O)oc1ccc(O)c(O)c12 ZINC000087493592 383847590 /nfs/dbraw/zinc/84/75/90/383847590.db2.gz CIBLWEYTLAIXMO-UHFFFAOYSA-N 0 0 243.218 1.940 10 10 BDCERN Cc1cc(=O)oc2c(O)c(O)c(O)cc12 ZINC000014814620 384503618 /nfs/dbraw/zinc/50/36/18/384503618.db2.gz CAGUTVUOXNGRLF-UHFFFAOYSA-N 0 0 208.169 1.218 10 10 BDCERN C[C@H](O)C(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163180261 384761660 /nfs/dbraw/zinc/76/16/60/384761660.db2.gz OWMKSPHLEUSODM-QMMMGPOBSA-N 0 0 227.279 1.780 10 10 BDCERN NC[C@@H]([NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000072200655 384814889 /nfs/dbraw/zinc/81/48/89/384814889.db2.gz XGKOOUXYHUKDDM-SSDOTTSWSA-N 0 0 204.632 1.143 10 10 BDCERN Nc1ccc(N2C(=O)CCCC2=O)c(Cl)c1 ZINC000034939971 132337294 /nfs/dbraw/zinc/33/72/94/132337294.db2.gz MDNRJWANJLTUSY-UHFFFAOYSA-N 0 0 238.674 1.966 10 10 BDCERN CCN(CC(=O)NC(C)C)c1ccc(N)cc1 ZINC000042388025 169721419 /nfs/dbraw/zinc/72/14/19/169721419.db2.gz DFLSGFGFJYLDRP-UHFFFAOYSA-N 0 0 235.331 1.620 10 10 BDCERN CC1(C)[C@@H]2C(=O)C(=O)[C@@]1(C)C[C@H]2Br ZINC000101023035 410684133 /nfs/dbraw/zinc/68/41/33/410684133.db2.gz NSQRXUZZUKISSB-GOZTUDAPSA-N 0 0 245.116 1.954 10 10 BDCERN CC(C)NC(=O)CCOc1ccc(N)cc1 ZINC000040292196 167044818 /nfs/dbraw/zinc/04/48/18/167044818.db2.gz IYZSLZWHMPYXAG-UHFFFAOYSA-N 0 0 222.288 1.562 10 10 BDCERN CC[NH2+][C@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000037902558 170170136 /nfs/dbraw/zinc/17/01/36/170170136.db2.gz HCNPAVNIKZSILR-ZDUSSCGKSA-N 0 0 236.315 1.662 10 10 BDCERN CCOC(=O)CNCc1cccc(F)c1O ZINC000083355209 170225571 /nfs/dbraw/zinc/22/55/71/170225571.db2.gz HKJITQZZHLNVJJ-UHFFFAOYSA-N 0 0 227.235 1.184 10 10 BDCERN CN(C(=O)NC1CC1)c1ccc(N)cc1 ZINC000054456720 172318477 /nfs/dbraw/zinc/31/84/77/172318477.db2.gz BKGPAOBIOZLFBO-UHFFFAOYSA-N 0 0 205.261 1.577 10 10 BDCERN COCCC(=O)NCc1ccc2c(c1)CCN2C ZINC000169811843 174131710 /nfs/dbraw/zinc/13/17/10/174131710.db2.gz GVNVGVVCOZUBOT-UHFFFAOYSA-N 0 0 248.326 1.332 10 10 BDCERN COCCOC(=O)CCc1ccc(N)cc1 ZINC000041670721 174343686 /nfs/dbraw/zinc/34/36/86/174343686.db2.gz KROIXCIEDLKNIG-UHFFFAOYSA-N 0 0 223.272 1.391 10 10 BDCERN C[C@@H](OCc1ccc(N)cc1)C(=O)N1CCCC1 ZINC000020391067 176003312 /nfs/dbraw/zinc/00/33/12/176003312.db2.gz UETDNRZJASLOMC-LLVKDONJSA-N 0 0 248.326 1.796 10 10 BDCERN C[C@@H](Oc1ccc(N)cc1)C(=O)NC1CC1 ZINC000020387926 176004432 /nfs/dbraw/zinc/00/44/32/176004432.db2.gz RGVSJEDAXKGRAS-MRVPVSSYSA-N 0 0 220.272 1.315 10 10 BDCERN C[C@@H]1CC(c2ccc(N)cc2)=NNC1=O ZINC000027882311 176056343 /nfs/dbraw/zinc/05/63/43/176056343.db2.gz WDTDPPXBFNJALR-SSDOTTSWSA-N 0 0 203.245 1.129 10 10 BDCERN C[C@H]1C[C@@H]1NS(=O)(=O)Cc1ccc(N)cc1 ZINC000052271732 177349644 /nfs/dbraw/zinc/34/96/44/177349644.db2.gz RHCYVAIYGIMGSF-KWQFWETISA-N 0 0 240.328 1.097 10 10 BDCERN C[C@H]1OCC[C@@H]1NC(=O)Cc1ccc(N)cc1 ZINC000134235431 591904338 /nfs/dbraw/zinc/90/43/38/591904338.db2.gz WEVJZZTWYIIGIY-SKDRFNHKSA-N 0 0 234.299 1.105 10 10 BDCERN C[C@@H](O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000165167508 640545212 /nfs/dbraw/zinc/54/52/12/640545212.db2.gz BFCYYNYIODUMKD-MRVPVSSYSA-N 0 0 213.252 1.392 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC[C@@H](O)C(F)F ZINC000716731289 712571357 /nfs/dbraw/zinc/57/13/57/712571357.db2.gz JRDPZGWIACIIBO-SECBINFHSA-N 0 0 249.232 1.637 10 10 BDCERN Cc1cc(NC(=O)Cc2ccc(N)cc2)on1 ZINC000019262628 178134097 /nfs/dbraw/zinc/13/40/97/178134097.db2.gz UYYGOKRUZRWINT-UHFFFAOYSA-N 0 0 231.255 1.746 10 10 BDCERN Cc1cc(O)c([C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000072196232 178196988 /nfs/dbraw/zinc/19/69/88/178196988.db2.gz RLPWUVGFBGRIEW-QMMMGPOBSA-N 0 0 215.636 1.438 10 10 BDCERN Cn1cc(/C=C2\SC(=S)N(C)C2=O)cn1 ZINC000035678562 342754825 /nfs/dbraw/zinc/75/48/25/342754825.db2.gz QRAPWTSMONNETH-CLTKARDFSA-N 0 0 239.325 1.251 10 10 BDCERN COC[C@H](C)C(=O)N(C)Cc1ccccc1O ZINC000103520579 398321731 /nfs/dbraw/zinc/32/17/31/398321731.db2.gz IDJZNTAWLXFDMS-JTQLQIEISA-N 0 0 237.299 1.633 10 10 BDCERN NC[C@@H]([NH3+])c1c([O-])c(F)ccc1C(F)(F)F ZINC000072201387 343069539 /nfs/dbraw/zinc/06/95/39/343069539.db2.gz KPKGUEUVRCPFHL-ZCFIWIBFSA-N 0 0 238.184 1.509 10 10 BDCERN COc1cc(OC)nc(Oc2ccc(N)cc2)n1 ZINC000135007284 343192189 /nfs/dbraw/zinc/19/21/89/343192189.db2.gz DMEAJNCWVMSSBH-UHFFFAOYSA-N 0 0 247.254 1.868 10 10 BDCERN N#[N+][N-]CCn1[n-]c(-c2ccncc2)cc1=O ZINC000409436878 343841139 /nfs/dbraw/zinc/84/11/39/343841139.db2.gz BVRNUYBMWAOCKD-UHFFFAOYSA-N 0 0 230.231 1.961 10 10 BDCERN CC1(C)C(=O)NN=C1c1ccc(N)cc1 ZINC000196240571 347844083 /nfs/dbraw/zinc/84/40/83/347844083.db2.gz KKHZWVPJJASRKC-UHFFFAOYSA-N 0 0 203.245 1.129 10 10 BDCERN Cn1cc(NCc2ccc(O)cc2O)ccc1=O ZINC000037785291 180661020 /nfs/dbraw/zinc/66/10/20/180661020.db2.gz IVRQEIRNGLFDAJ-UHFFFAOYSA-N 0 0 246.266 1.409 10 10 BDCERN [NH3+]CC[C@@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000306608829 353029497 /nfs/dbraw/zinc/02/94/97/353029497.db2.gz JPCOHOQYQRHVSD-MRVPVSSYSA-N 0 0 218.659 1.533 10 10 BDCERN CN(C(=O)Cn1ccc2cc(N)ccc21)C1CC1 ZINC000049305420 187951747 /nfs/dbraw/zinc/95/17/47/187951747.db2.gz NYKDLZQHROHPJT-UHFFFAOYSA-N 0 0 243.310 1.844 10 10 BDCERN [N-]=[N+]=NCCCNC(=O)c1ccc2c[nH]nc2c1 ZINC000061670114 187956722 /nfs/dbraw/zinc/95/67/22/187956722.db2.gz PCWXBNNRCLJHIW-UHFFFAOYSA-N 0 0 244.258 1.993 10 10 BDCERN NC(=O)c1ccccc1OCc1ccc(N)cc1 ZINC000019384906 181306225 /nfs/dbraw/zinc/30/62/25/181306225.db2.gz AYUMPNIGKGOZIL-UHFFFAOYSA-N 0 0 242.278 1.947 10 10 BDCERN NC[C@H]([NH3+])c1cc(Cl)cc(F)c1[O-] ZINC000072200656 181446624 /nfs/dbraw/zinc/44/66/24/181446624.db2.gz XGKOOUXYHUKDDM-ZETCQYMHSA-N 0 0 204.632 1.143 10 10 BDCERN Nc1ccc(-n2ccc3ncncc3c2=O)cc1 ZINC000072416940 181697035 /nfs/dbraw/zinc/69/70/35/181697035.db2.gz LZIJMGFKNNAUPH-UHFFFAOYSA-N 0 0 238.250 1.363 10 10 BDCERN Nc1sccc1C(=O)c1ccccn1 ZINC000075604683 181820974 /nfs/dbraw/zinc/82/09/74/181820974.db2.gz VFTLASYSEMXXEI-UHFFFAOYSA-N 0 0 204.254 1.956 10 10 BDCERN CCCCn1nnnc1COc1ccc(N)cc1 ZINC000038055492 169041222 /nfs/dbraw/zinc/04/12/22/169041222.db2.gz DMJRGJNZKFXOKH-UHFFFAOYSA-N 0 0 247.302 1.634 10 10 BDCERN Oc1c(F)cccc1CNc1cncnc1 ZINC000083349658 183255391 /nfs/dbraw/zinc/25/53/91/183255391.db2.gz QAKIPDZNBWUJPE-UHFFFAOYSA-N 0 0 219.219 1.933 10 10 BDCERN O=C1NCc2ccc(N3CCCC3)cc21 ZINC000089211266 383946176 /nfs/dbraw/zinc/94/61/76/383946176.db2.gz IQCCWVYINUBSKX-UHFFFAOYSA-N 0 0 202.257 1.530 10 10 BDCERN [NH3+][C@H](CO)c1c([O-])cc(Cl)cc1Cl ZINC000072198427 384816697 /nfs/dbraw/zinc/81/66/97/384816697.db2.gz QANWTJXPFDEQHD-ZCFIWIBFSA-N 0 0 222.071 1.691 10 10 BDCERN CNc1nc(C)cc(Nc2ccc(N)cc2)n1 ZINC000409430956 385328709 /nfs/dbraw/zinc/32/87/09/385328709.db2.gz XQBFDPURADQWRA-UHFFFAOYSA-N 0 0 229.287 1.574 10 10 BDCERN Cc1nnc(CCc2ccc(N)cc2)o1 ZINC000062522823 388652556 /nfs/dbraw/zinc/65/25/56/388652556.db2.gz SSIZDAVPBUFXET-UHFFFAOYSA-N 0 0 203.245 1.745 10 10 BDCERN Cc1c(Oc2ccc(N)cc2)ccnc1C(N)=O ZINC000091365845 177624031 /nfs/dbraw/zinc/62/40/31/177624031.db2.gz XTKSUNYFFZAXLH-UHFFFAOYSA-N 0 0 243.266 1.863 10 10 BDCERN Nc1ccc(N2CCN(CC(F)F)CC2)cc1 ZINC000057952835 132367565 /nfs/dbraw/zinc/36/75/65/132367565.db2.gz GKORLSXFJRSLCZ-UHFFFAOYSA-N 0 0 241.285 1.656 10 10 BDCERN CC(=O)NCc1ccc2c(c1)CCN2C ZINC000169806348 398031638 /nfs/dbraw/zinc/03/16/38/398031638.db2.gz MRPKLYGNXXEESK-UHFFFAOYSA-N 0 0 204.273 1.315 10 10 BDCERN COC(=O)C1(c2ccc(O)c(O)c2)CC1 ZINC000116248604 409664999 /nfs/dbraw/zinc/66/49/99/409664999.db2.gz IZTPCYZIRLBSSE-UHFFFAOYSA-N 0 0 208.213 1.302 10 10 BDCERN CC(C)N1C[C@H](O)c2cc(O)c(O)cc21 ZINC000039100455 167033686 /nfs/dbraw/zinc/03/36/86/167033686.db2.gz BEIUVJDBUQYVOV-NSHDSACASA-N 0 0 209.245 1.360 10 10 BDCERN Cc1cc(=O)n(-c2ccc(O)c(O)c2)[nH]1 ZINC000038458006 168133627 /nfs/dbraw/zinc/13/36/27/168133627.db2.gz RMOKNHGNDASXBP-UHFFFAOYSA-N 0 0 206.201 1.210 10 10 BDCERN CCO/C=C1\SC(=S)N(CC)C1=O ZINC000033748865 170179591 /nfs/dbraw/zinc/17/95/91/170179591.db2.gz JRYUAGRVQFOEGW-WAYWQWQTSA-N 0 0 217.315 1.745 10 10 BDCERN CCOC(=O)N(C)Cc1ccc(N)cc1 ZINC000035360349 170237526 /nfs/dbraw/zinc/23/75/26/170237526.db2.gz UITSYTFNDBSRRH-UHFFFAOYSA-N 0 0 208.261 1.857 10 10 BDCERN CCOCC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089698 170337908 /nfs/dbraw/zinc/33/79/08/170337908.db2.gz AOSOJJAFHOFVLH-JTQLQIEISA-N 0 0 237.299 1.948 10 10 BDCERN CC[C@@H](C)N(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453242 170726105 /nfs/dbraw/zinc/72/61/05/170726105.db2.gz BQNNTBHZYCXMGV-MRVPVSSYSA-N 0 0 249.314 1.834 10 10 BDCERN CNC(=O)[C@@H](C)[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000062748175 173295737 /nfs/dbraw/zinc/29/57/37/173295737.db2.gz FKZFUTRGCJQRDI-HTQZYQBOSA-N 0 0 240.278 1.316 10 10 BDCERN COCCCNC(=O)CCc1ccc(N)cc1 ZINC000020186526 174239028 /nfs/dbraw/zinc/23/90/28/174239028.db2.gz GPZMXJXGYCYATE-UHFFFAOYSA-N 0 0 236.315 1.354 10 10 BDCERN COC[C@H](C)NC(=O)Nc1ccc(N)cc1 ZINC000035407645 174545080 /nfs/dbraw/zinc/54/50/80/174545080.db2.gz GWMYLVLNJLVZEI-QMMMGPOBSA-N 0 0 223.276 1.425 10 10 BDCERN COc1ccc(O)c(CNc2cn[nH]c2)c1 ZINC000035763605 175159500 /nfs/dbraw/zinc/15/95/00/175159500.db2.gz OMEQIACEFAOZCS-UHFFFAOYSA-N 0 0 219.244 1.736 10 10 BDCERN COc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)[O-])c(O)c1 ZINC000049355501 175189694 /nfs/dbraw/zinc/18/96/94/175189694.db2.gz ACERDJRXNCVIFM-YUMQZZPRSA-N 0 0 239.271 1.525 10 10 BDCERN O=C1NCCN1Cc1ccc(N2CCCC2)cc1 ZINC000229008404 527069527 /nfs/dbraw/zinc/06/95/27/527069527.db2.gz PFAOHURILXTFBG-UHFFFAOYSA-N 0 0 245.326 1.812 10 10 BDCERN CC[C@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000163176398 636134131 /nfs/dbraw/zinc/13/41/31/636134131.db2.gz XQLMSSWCIGBTMP-SNVBAGLBSA-N 0 0 227.279 1.782 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C1(CO)CC1 ZINC000163183991 636189064 /nfs/dbraw/zinc/18/90/64/636189064.db2.gz SFPJVAJDAFZTCN-UHFFFAOYSA-N 0 0 211.236 1.146 10 10 BDCERN C[C@@H]1CC[C@H](C(=O)NCCc2ccc(N)cc2)O1 ZINC000157837289 640755887 /nfs/dbraw/zinc/75/58/87/640755887.db2.gz YEEIUJIYZQAYSY-ZWNOBZJWSA-N 0 0 248.326 1.495 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCC[C@H]1CO ZINC000226612828 640779824 /nfs/dbraw/zinc/77/98/24/640779824.db2.gz YJSMTHVHKBTZLW-JQWIXIFHSA-N 0 0 239.290 1.782 10 10 BDCERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2ccccc2O)O1 ZINC000159640518 641692320 /nfs/dbraw/zinc/69/23/20/641692320.db2.gz XTLHTEZGPIJYHK-MFKMUULPSA-N 0 0 249.310 1.918 10 10 BDCERN COC1CC([NH2+]Cc2cc(F)cc(F)c2[O-])C1 ZINC000708443658 712194949 /nfs/dbraw/zinc/19/49/49/712194949.db2.gz RJCGRQFZZWYNRE-UHFFFAOYSA-N 0 0 243.253 1.937 10 10 BDCERN COCC1CC(NC(=O)Nc2ccc(N)cc2)C1 ZINC000713962592 712475126 /nfs/dbraw/zinc/47/51/26/712475126.db2.gz UKHLLYHUDORGPP-UHFFFAOYSA-N 0 0 249.314 1.815 10 10 BDCERN C[C@H]1[C@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000719617519 712816871 /nfs/dbraw/zinc/81/68/71/712816871.db2.gz ILTLCUYFICJXSX-JOYOIKCWSA-N 0 0 238.306 1.714 10 10 BDCERN O=C1Cc2c(cccc2Br)C1=O ZINC000232481439 398190479 /nfs/dbraw/zinc/19/04/79/398190479.db2.gz WPGVSNPCYJQZBC-UHFFFAOYSA-N 0 0 225.041 1.757 10 10 BDCERN Cc1cc([C@H]([NH3+])C(=O)[O-])c(O)cc1Cl ZINC000072196229 178261034 /nfs/dbraw/zinc/26/10/34/178261034.db2.gz TURXELNVLSUEBC-QMMMGPOBSA-N 0 0 215.636 1.438 10 10 BDCERN Cc1cc(C(=O)[O-])cc([C@@H]2CCC[NH2+]2)c1O ZINC000072202252 343071571 /nfs/dbraw/zinc/07/15/71/343071571.db2.gz AVQPKYLRJZQRLQ-JTQLQIEISA-N 0 0 221.256 1.823 10 10 BDCERN O=C([O-])c1cc(F)cc([C@@H]2CCC[NH2+]2)c1O ZINC000072202363 343071634 /nfs/dbraw/zinc/07/16/34/343071634.db2.gz XEBZDWUGWMUBPV-VIFPVBQESA-N 0 0 225.219 1.654 10 10 BDCERN Nc1ccc(OC[C@@H](O)C(F)(F)F)cc1 ZINC000082681444 362100371 /nfs/dbraw/zinc/10/03/71/362100371.db2.gz WRDFYYGQXWDIEK-MRVPVSSYSA-N 0 0 221.178 1.571 10 10 BDCERN CCCC=C[C@@H]1SC(=S)NC1=O ZINC000073295942 187277765 /nfs/dbraw/zinc/27/77/65/187277765.db2.gz KCSWJVXBOFRSFI-OVCGOVNKSA-N 0 0 201.316 1.859 10 10 BDCERN Nc1ccc(C(=O)C(=O)c2ccccc2)cn1 ZINC000145204272 345931590 /nfs/dbraw/zinc/93/15/90/345931590.db2.gz SKAGUKFCVHVHPS-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN Nc1ccc(NCCc2c[nH]cn2)cc1 ZINC000034017088 346180294 /nfs/dbraw/zinc/18/02/94/346180294.db2.gz MTRHGNCLBJHFJB-UHFFFAOYSA-N 0 0 202.261 1.647 10 10 BDCERN Oc1ccc([C@@H](O)Cn2ccnc2)cc1O ZINC000027841965 187319790 /nfs/dbraw/zinc/31/97/90/187319790.db2.gz NUVHOIBRHPUYQL-NSHDSACASA-N 0 0 220.228 1.028 10 10 BDCERN Cc1nccc(NCc2cc(N)ccc2O)n1 ZINC000054936927 180200924 /nfs/dbraw/zinc/20/09/24/180200924.db2.gz RSQRSXXZCGFWFS-UHFFFAOYSA-N 0 0 230.271 1.685 10 10 BDCERN Cc1nccn1[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000022220335 180271398 /nfs/dbraw/zinc/27/13/98/180271398.db2.gz URUCIXLQKIUBHS-SECBINFHSA-N 0 0 244.298 1.973 10 10 BDCERN CCOC(OCC)[C@@H]1CCCC(=O)C1=O ZINC000122647328 538114924 /nfs/dbraw/zinc/11/49/24/538114924.db2.gz WRJLBRRPLUXXJL-MRVPVSSYSA-N 0 0 214.261 1.324 10 10 BDCERN NC(=O)[C@@H]1CCCC[N@@H+]1CCc1ccc(N)cc1 ZINC000042403978 181268225 /nfs/dbraw/zinc/26/82/25/181268225.db2.gz QIFASYCZUXTBCX-ZDUSSCGKSA-N 0 0 247.342 1.151 10 10 BDCERN Cc1cc2c(cc1C)C(=O)c1nn(C)nc1C2=O ZINC000584625803 358294777 /nfs/dbraw/zinc/29/47/77/358294777.db2.gz WWMIMVAXXUIWQZ-UHFFFAOYSA-N 0 0 241.250 1.207 10 10 BDCERN C[C@H]1C(=O)c2ccccc2C(=O)[C@]1(C)O ZINC000584657242 358308690 /nfs/dbraw/zinc/30/86/90/358308690.db2.gz HBHCPYDQQXSFOE-JVXZTZIISA-N 0 0 204.225 1.453 10 10 BDCERN NC(=O)c1ccc(OCc2ccc(N)cc2)cc1 ZINC000020296669 181301357 /nfs/dbraw/zinc/30/13/57/181301357.db2.gz PZZUYGUMVIOJND-UHFFFAOYSA-N 0 0 242.278 1.947 10 10 BDCERN Nc1ccc(Cc2nnc(C3CC3)[nH]2)cc1 ZINC000041058760 361220174 /nfs/dbraw/zinc/22/01/74/361220174.db2.gz ZOOHSVICIRURIU-UHFFFAOYSA-N 0 0 214.272 1.855 10 10 BDCERN c1n[nH]nc1[C@@H]1CNc2ccccc2N1 ZINC000616690879 369113734 /nfs/dbraw/zinc/11/37/34/369113734.db2.gz UKUNUDBPHQDKHS-VIFPVBQESA-N 0 0 201.233 1.383 10 10 BDCERN Nc1ccc(OCCNC(=O)C2CCCC2)cc1 ZINC000038079508 181720883 /nfs/dbraw/zinc/72/08/83/181720883.db2.gz KRRXFRAHINICCT-UHFFFAOYSA-N 0 0 248.326 1.954 10 10 BDCERN Nc1ccc(OC[C@@H]2CCOCO2)cc1 ZINC000038055687 181722705 /nfs/dbraw/zinc/72/27/05/181722705.db2.gz MJGPEOKRJIDFHR-NSHDSACASA-N 0 0 209.245 1.411 10 10 BDCERN Cn1ncc(Cl)c1S(=O)(=O)[N-][N+]#N ZINC000230823345 371959975 /nfs/dbraw/zinc/95/99/75/371959975.db2.gz VGPSMRXVZNFXGD-UHFFFAOYSA-N 0 0 221.629 1.073 10 10 BDCERN CCCCS(=O)(=O)Cc1ccc(N)cc1 ZINC000036333439 168922180 /nfs/dbraw/zinc/92/21/80/168922180.db2.gz XZTZPSVLDPDXPQ-UHFFFAOYSA-N 0 0 227.329 1.984 10 10 BDCERN O=[N+]([O-])c1ccc2c(NO)cc[n+]([O-])c2c1 ZINC000095882211 182941790 /nfs/dbraw/zinc/94/17/90/182941790.db2.gz ZXPZKFSTBSCCMT-UHFFFAOYSA-N 0 0 221.172 1.183 10 10 BDCERN CCCN(Cc1ccc(N)cc1)C(N)=O ZINC000035364773 169174500 /nfs/dbraw/zinc/17/45/00/169174500.db2.gz JUNRIWJLKJXHSM-UHFFFAOYSA-N 0 0 207.277 1.560 10 10 BDCERN CCCNC(=O)N(C)c1ccc(N)cc1 ZINC000020374315 169234356 /nfs/dbraw/zinc/23/43/56/169234356.db2.gz DAFNRJNEGGVXSL-UHFFFAOYSA-N 0 0 207.277 1.825 10 10 BDCERN NC[C@@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000072200649 384813988 /nfs/dbraw/zinc/81/39/88/384813988.db2.gz IEPSYRUECJLSAS-SSDOTTSWSA-N 0 0 204.632 1.143 10 10 BDCERN C[C@@H]1OCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165176054 385077436 /nfs/dbraw/zinc/07/74/36/385077436.db2.gz HYPGTOOBOHBXKF-KWQFWETISA-N 0 0 225.263 1.798 10 10 BDCERN c1onnc1[C@H]1CNc2ccccc2N1 ZINC000616681592 386263988 /nfs/dbraw/zinc/26/39/88/386263988.db2.gz ZDWXUGQKPZKZDJ-SECBINFHSA-N 0 0 202.217 1.648 10 10 BDCERN [NH3+][C@H](CCF)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000575438887 387120212 /nfs/dbraw/zinc/12/02/12/387120212.db2.gz FFVICTSJFIFVOB-ZCFIWIBFSA-N 0 0 230.195 1.365 10 10 BDCERN CNC(=O)[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000033464911 132336216 /nfs/dbraw/zinc/33/62/16/132336216.db2.gz TTXVHRFDCFSKTK-SNVBAGLBSA-N 0 0 233.315 1.231 10 10 BDCERN COc1cc(N)ccc1N1C(=O)CCCC1=O ZINC000034939968 132337324 /nfs/dbraw/zinc/33/73/24/132337324.db2.gz BHNJOPZCZQYTHM-UHFFFAOYSA-N 0 0 234.255 1.321 10 10 BDCERN CC(C)S(=O)(=O)N(C)c1ccc(N)cc1 ZINC000037657240 167319551 /nfs/dbraw/zinc/31/95/51/167319551.db2.gz LFWJXYBQYICZPI-UHFFFAOYSA-N 0 0 228.317 1.443 10 10 BDCERN CC(C)C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360059 166703366 /nfs/dbraw/zinc/70/33/66/166703366.db2.gz PGYRJTGNMASSQL-UHFFFAOYSA-N 0 0 206.289 1.883 10 10 BDCERN CC(C)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000035546326 167116680 /nfs/dbraw/zinc/11/66/80/167116680.db2.gz IFYXBFADWFBLNW-UHFFFAOYSA-N 0 0 210.233 1.798 10 10 BDCERN CC1=CC(=O)N(CCc2ccc(N)cc2)C1=O ZINC000063130076 168092299 /nfs/dbraw/zinc/09/22/99/168092299.db2.gz IDDZMZGEIIBZNC-UHFFFAOYSA-N 0 0 230.267 1.126 10 10 BDCERN CCNC(=O)[C@H](C)N(C)c1ccc(N)cc1 ZINC000020422562 170092404 /nfs/dbraw/zinc/09/24/04/170092404.db2.gz OUJSNWLTJLXDPL-VIFPVBQESA-N 0 0 221.304 1.230 10 10 BDCERN CCOC(=O)C[C@H]1SC(=S)N(CC)C1=O ZINC000071779702 170234750 /nfs/dbraw/zinc/23/47/50/170234750.db2.gz FGQFKEQSIRNDCY-ZCFIWIBFSA-N 0 0 247.341 1.188 10 10 BDCERN CCn1c(C)nnc1Cc1ccc(N)cc1 ZINC000042030031 172140425 /nfs/dbraw/zinc/14/04/25/172140425.db2.gz HQPWXSFODHPXLJ-UHFFFAOYSA-N 0 0 216.288 1.779 10 10 BDCERN CNC(=O)CCn1ccc2cc(N)ccc21 ZINC000051759399 173264925 /nfs/dbraw/zinc/26/49/25/173264925.db2.gz SLGUGFKIXAUXHZ-UHFFFAOYSA-N 0 0 217.272 1.360 10 10 BDCERN COC1CCN(C(=O)Nc2ccc(N)cc2)CC1 ZINC000035408209 174027332 /nfs/dbraw/zinc/02/73/32/174027332.db2.gz KHYZMBSPVMCSRP-UHFFFAOYSA-N 0 0 249.314 1.912 10 10 BDCERN COC[C@@H](C)NC(=O)Nc1ccc(N)cc1 ZINC000035407648 174454502 /nfs/dbraw/zinc/45/45/02/174454502.db2.gz GWMYLVLNJLVZEI-MRVPVSSYSA-N 0 0 223.276 1.425 10 10 BDCERN C[C@H]1CC(=O)N(c2ccc(N)cc2F)C1=O ZINC000104845325 177062785 /nfs/dbraw/zinc/06/27/85/177062785.db2.gz FICYQKPEYOPVDZ-LURJTMIESA-N 0 0 222.219 1.307 10 10 BDCERN C[C@H]1C[C@@H]1C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360187 177339605 /nfs/dbraw/zinc/33/96/05/177339605.db2.gz FJYJSOFFRYBEGG-CABZTGNLSA-N 0 0 218.300 1.883 10 10 BDCERN CN(C[C@H]1CCCO1)c1ccc(N)cc1 ZINC000020374467 634352914 /nfs/dbraw/zinc/35/29/14/634352914.db2.gz KSVIYBUMWFIYJL-GFCCVEGCSA-N 0 0 206.289 1.884 10 10 BDCERN CN(C[C@@H]1CCCO1)c1ccc(N)cc1 ZINC000020374463 634353388 /nfs/dbraw/zinc/35/33/88/634353388.db2.gz KSVIYBUMWFIYJL-LBPRGKRZSA-N 0 0 206.289 1.884 10 10 BDCERN CNC(=O)C[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000322748246 636878534 /nfs/dbraw/zinc/87/85/34/636878534.db2.gz CXUYZYXJCYDGLG-MRVPVSSYSA-N 0 0 240.278 1.146 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC1(CO)CC1 ZINC000165173700 640546728 /nfs/dbraw/zinc/54/67/28/640546728.db2.gz ZJMQLLBSJRKZET-UHFFFAOYSA-N 0 0 225.263 1.393 10 10 BDCERN COC[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000083347415 643532681 /nfs/dbraw/zinc/53/26/81/643532681.db2.gz MTOLJMCJFAPBFT-MRVPVSSYSA-N 0 0 213.252 1.656 10 10 BDCERN C[C@@H]1OCC[C@@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708443610 712194540 /nfs/dbraw/zinc/19/45/40/712194540.db2.gz QECLQACBJUAKBB-CPCISQLKSA-N 0 0 243.253 1.937 10 10 BDCERN O=C1NC(=O)C(=Cc2ccc(O)c(O)c2)S1 ZINC000033392137 187321257 /nfs/dbraw/zinc/32/12/57/187321257.db2.gz MYQOFENGCCDZOW-YWEYNIOJSA-N 0 0 237.236 1.422 10 10 BDCERN Cc1cc(N)ccc1N1C(=O)C[C@@H](C)C1=O ZINC000103378372 178105572 /nfs/dbraw/zinc/10/55/72/178105572.db2.gz PBVWEQNKSUZRHB-MRVPVSSYSA-N 0 0 218.256 1.477 10 10 BDCERN Cc1cc(O)c2c(c1O)C(=O)CCC2=O ZINC000039018620 178198301 /nfs/dbraw/zinc/19/83/01/178198301.db2.gz GIVOCFHHDXGHJS-UHFFFAOYSA-N 0 0 206.197 1.565 10 10 BDCERN Cc1cc(NS(C)(=O)=O)cc(C)c1O ZINC000003203198 187246209 /nfs/dbraw/zinc/24/62/09/187246209.db2.gz YCAHPLRLHNQQTB-UHFFFAOYSA-N 0 0 215.274 1.381 10 10 BDCERN CC(=O)N1CCc2cc(O)c(O)cc2C1 ZINC000039096629 187255342 /nfs/dbraw/zinc/25/53/42/187255342.db2.gz STTIJBXTWOJZLU-UHFFFAOYSA-N 0 0 207.229 1.002 10 10 BDCERN CN(C)c1ccc(/C=C2\CC(=O)NC2=O)cc1 ZINC000045253946 187269688 /nfs/dbraw/zinc/26/96/88/187269688.db2.gz DPKKPQYYNHXDBJ-JXMROGBWSA-N 0 0 230.267 1.183 10 10 BDCERN CCO[C@H]1CN(c2ccc(N)cc2)C[C@H]1OC ZINC000409432745 343827427 /nfs/dbraw/zinc/82/74/27/343827427.db2.gz LTYRVCWUHFJDOP-OLZOCXBDSA-N 0 0 236.315 1.509 10 10 BDCERN CC[C@@H]1CN(c2ccc(N)cc2)CC[C@H]1O ZINC000409436081 343836641 /nfs/dbraw/zinc/83/66/41/343836641.db2.gz XYLFIKIJRGJELC-ZWNOBZJWSA-N 0 0 220.316 1.866 10 10 BDCERN Cc1cc(COc2ccc(N)cc2)n(C)n1 ZINC000084243339 344381044 /nfs/dbraw/zinc/38/10/44/344381044.db2.gz RDAGAFNUNIQWHX-UHFFFAOYSA-N 0 0 217.272 1.890 10 10 BDCERN Cc1ccnc2c1C(=O)c1ncccc1C2=O ZINC000034568767 345832282 /nfs/dbraw/zinc/83/22/82/345832282.db2.gz RWBNCPZVAZYAFP-UHFFFAOYSA-N 0 0 224.219 1.560 10 10 BDCERN Nc1nnc(Sc2nccs2)s1 ZINC000150125762 347765225 /nfs/dbraw/zinc/76/52/25/347765225.db2.gz IOEGFUSXUIYFFS-UHFFFAOYSA-N 0 0 216.316 1.728 10 10 BDCERN Cc1ccn(CCOc2ccc(N)cc2)c(=O)c1 ZINC000057879067 179410242 /nfs/dbraw/zinc/41/02/42/179410242.db2.gz FYEIZDYYRYXQNY-UHFFFAOYSA-N 0 0 244.294 1.818 10 10 BDCERN O=C1NC[C@H](c2cccc(Cl)c2O)N1 ZINC000306823700 353041750 /nfs/dbraw/zinc/04/17/50/353041750.db2.gz UJWYOXMKDOGDFC-SSDOTTSWSA-N 0 0 212.636 1.400 10 10 BDCERN CCOC(=O)[C@H]1CCc2cccc(N)c2N1 ZINC000016678110 360432612 /nfs/dbraw/zinc/43/26/12/360432612.db2.gz CKXXTRFCFIRBHO-SNVBAGLBSA-N 0 0 220.272 1.559 10 10 BDCERN CCOC(=O)[C@@H]1CCc2cccc(N)c2N1 ZINC000016678109 360433404 /nfs/dbraw/zinc/43/34/04/360433404.db2.gz CKXXTRFCFIRBHO-JTQLQIEISA-N 0 0 220.272 1.559 10 10 BDCERN NC(=O)c1ccnc(Oc2ccc(N)cc2)c1 ZINC000038056437 181307624 /nfs/dbraw/zinc/30/76/24/181307624.db2.gz SHBWFGLZXVMGQP-UHFFFAOYSA-N 0 0 229.239 1.555 10 10 BDCERN [NH3+]CC[C@@H]([NH3+])c1ccc(F)c(Cl)c1[O-] ZINC000306611078 360792100 /nfs/dbraw/zinc/79/21/00/360792100.db2.gz LMHLLRCRDLHTGJ-SSDOTTSWSA-N 0 0 218.659 1.533 10 10 BDCERN Nc1n[nH]cc1[C@@H]1CNc2ccccc2N1 ZINC000616690798 369113725 /nfs/dbraw/zinc/11/37/25/369113725.db2.gz SFAOYVMZRNWTBT-JTQLQIEISA-N 0 0 215.260 1.401 10 10 BDCERN Nc1ccc(CCNC(=O)c2cnns2)cc1 ZINC000063129740 181705387 /nfs/dbraw/zinc/70/53/87/181705387.db2.gz BTUGBILJGDRRPR-UHFFFAOYSA-N 0 0 248.311 1.093 10 10 BDCERN Oc1cccc(CNc2cn[nH]c2)c1O ZINC000041049423 183292034 /nfs/dbraw/zinc/29/20/34/183292034.db2.gz FXTDEMYBQLDUIM-UHFFFAOYSA-N 0 0 205.217 1.433 10 10 BDCERN O=Cc1ccc([O-])c(O)c1Br ZINC000039398257 384113874 /nfs/dbraw/zinc/11/38/74/384113874.db2.gz QVOCITAVBWSYRN-UHFFFAOYSA-N 0 0 217.018 1.673 10 10 BDCERN C[C@H]1OCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165175712 385078047 /nfs/dbraw/zinc/07/80/47/385078047.db2.gz HYPGTOOBOHBXKF-LDYMZIIASA-N 0 0 225.263 1.798 10 10 BDCERN COC[C@@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000226610326 386343803 /nfs/dbraw/zinc/34/38/03/386343803.db2.gz XTXGVJAOQLTIBN-SNVBAGLBSA-N 0 0 243.278 1.018 10 10 BDCERN O=C(C1=CC(=O)CS1)N1CCSC1 ZINC000307406468 386637488 /nfs/dbraw/zinc/63/74/88/386637488.db2.gz KKHUESUZSRRBBU-UHFFFAOYSA-N 0 0 215.299 1.600 10 10 BDCERN [NH3+][C@H](CCF)c1c(O)cc(O)cc1O ZINC000575439212 387122322 /nfs/dbraw/zinc/12/23/22/387122322.db2.gz PYNKOSXQLZJMAN-ZCFIWIBFSA-N 0 0 201.197 1.163 10 10 BDCERN C[C@@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165178031 388251730 /nfs/dbraw/zinc/25/17/30/388251730.db2.gz NMRFOENMHIZIIM-QMMMGPOBSA-N 0 0 213.252 1.392 10 10 BDCERN CCNC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000045165313 170042081 /nfs/dbraw/zinc/04/20/81/170042081.db2.gz ROFAJLXFGCLBKO-JXMROGBWSA-N 0 0 218.300 1.902 10 10 BDCERN CCOC(=O)c1cc(Cl)c([O-])c(C[NH3+])c1 ZINC000029221205 170292153 /nfs/dbraw/zinc/29/21/53/170292153.db2.gz OPMLPYFQGFNFIX-UHFFFAOYSA-N 0 0 229.663 1.681 10 10 BDCERN CC[C@@H](C)C(=O)NCCOc1ccc(N)cc1 ZINC000038079529 170680357 /nfs/dbraw/zinc/68/03/57/170680357.db2.gz QDJZUWBRKFLPTP-SNVBAGLBSA-N 0 0 236.315 1.810 10 10 BDCERN CCc1nnc(CCc2ccc(N)cc2)o1 ZINC000039101984 172046390 /nfs/dbraw/zinc/04/63/90/172046390.db2.gz WZBCSBKDYYWLMI-UHFFFAOYSA-N 0 0 217.272 1.999 10 10 BDCERN CCn1cnnc1Cc1ccc(N)cc1 ZINC000054497720 172236822 /nfs/dbraw/zinc/23/68/22/172236822.db2.gz SBSSATSDAMFOOA-UHFFFAOYSA-N 0 0 202.261 1.471 10 10 BDCERN CN(C(=O)Cc1ccc(N)cc1)c1ccccn1 ZINC000019812073 172315230 /nfs/dbraw/zinc/31/52/30/172315230.db2.gz FKELWRQDKGMUSI-UHFFFAOYSA-N 0 0 241.294 1.869 10 10 BDCERN CN(C(=O)Cn1cccn1)c1ccc(N)cc1 ZINC000037273724 172316788 /nfs/dbraw/zinc/31/67/88/172316788.db2.gz ZQRAZCBSTVRRBO-UHFFFAOYSA-N 0 0 230.271 1.128 10 10 BDCERN COC(=O)c1cc2cc(O)c(O)cc2[nH]1 ZINC000114351955 173862875 /nfs/dbraw/zinc/86/28/75/173862875.db2.gz LMQPTBZVHDIVKT-UHFFFAOYSA-N 0 0 207.185 1.366 10 10 BDCERN COCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000083347386 174247953 /nfs/dbraw/zinc/24/79/53/174247953.db2.gz NDRYTOQIEDNCBY-UHFFFAOYSA-N 0 0 213.252 1.657 10 10 BDCERN COc1cccc(CNc2cncnc2)c1O ZINC000083357856 175269033 /nfs/dbraw/zinc/26/90/33/175269033.db2.gz QIPBAJICYNIUSG-UHFFFAOYSA-N 0 0 231.255 1.803 10 10 BDCERN C[C@@H]1CCO[C@@H]1C(=O)N(C)Cc1ccccc1O ZINC000120773025 176190554 /nfs/dbraw/zinc/19/05/54/176190554.db2.gz YFYQPZDEBNEETM-MFKMUULPSA-N 0 0 249.310 1.776 10 10 BDCERN C[C@@H]1C[C@@H]1NS(=O)(=O)Cc1ccc(N)cc1 ZINC000052271730 176405529 /nfs/dbraw/zinc/40/55/29/176405529.db2.gz RHCYVAIYGIMGSF-KCJUWKMLSA-N 0 0 240.328 1.097 10 10 BDCERN C[C@H]1CC(=O)NN=C1c1ccc(O)c(Cl)c1 ZINC000082304799 177062964 /nfs/dbraw/zinc/06/29/64/177062964.db2.gz QESHWCUECRKCLU-LURJTMIESA-N 0 0 238.674 1.906 10 10 BDCERN C[C@H]1CN(c2ccc(N)cc2)CCCO1 ZINC000061916733 177277476 /nfs/dbraw/zinc/27/74/76/177277476.db2.gz WUYWASADPPCJHB-JTQLQIEISA-N 0 0 206.289 1.884 10 10 BDCERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2ccccc2O)O1 ZINC000159640655 641691147 /nfs/dbraw/zinc/69/11/47/641691147.db2.gz XTLHTEZGPIJYHK-GWCFXTLKSA-N 0 0 249.310 1.918 10 10 BDCERN CC(C)OC[C@H](O)CN(C)c1ccc(N)cc1 ZINC000702127435 712039472 /nfs/dbraw/zinc/03/94/72/712039472.db2.gz QKWFDWMKAJZJNH-CYBMUJFWSA-N 0 0 238.331 1.491 10 10 BDCERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](Cc2ccccc2O)C1 ZINC000399049892 951628015 /nfs/dbraw/zinc/62/80/15/951628015.db2.gz KPTNWSISZYHDPU-JQWIXIFHSA-N 0 0 249.310 1.935 10 10 BDCERN CCc1cccc(C[NH2+][C@H](C)C(=O)[O-])c1O ZINC000691468367 954684461 /nfs/dbraw/zinc/68/44/61/954684461.db2.gz VKCRWDOWRBKMHB-MRVPVSSYSA-N 0 0 223.272 1.517 10 10 BDCERN CCOc1cc([N+](=O)[O-])cc(C[NH+](C)C)c1[O-] ZINC000005863122 342770972 /nfs/dbraw/zinc/77/09/72/342770972.db2.gz UIOLKWYSNAUAQC-UHFFFAOYSA-N 0 0 240.259 1.761 10 10 BDCERN C[C@@H](O)[C@@H]1CCCN1c1ccc(N)cc1 ZINC000409426779 343799163 /nfs/dbraw/zinc/79/91/63/343799163.db2.gz IRHNDIUKANLSKC-SKDRFNHKSA-N 0 0 206.289 1.618 10 10 BDCERN NC[C@H]([NH3+])c1c([O-])c(F)ccc1C(F)(F)F ZINC000072201388 343822811 /nfs/dbraw/zinc/82/28/11/343822811.db2.gz KPKGUEUVRCPFHL-LURJTMIESA-N 0 0 238.184 1.509 10 10 BDCERN Cc1ccc(O)c([C@@H](C)NCc2nc[nH]n2)c1 ZINC000037919650 178804025 /nfs/dbraw/zinc/80/40/25/178804025.db2.gz ZWNMPJPOFOZZTH-SECBINFHSA-N 0 0 232.287 1.670 10 10 BDCERN Nc1ccc(C(=O)C(=O)c2ccccn2)cc1 ZINC000145515760 345938216 /nfs/dbraw/zinc/93/82/16/345938216.db2.gz VFLDVBPBCJWSKH-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN Nc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000017136161 347231560 /nfs/dbraw/zinc/23/15/60/347231560.db2.gz JZCFZLIAXVFDMF-YVMONPNESA-N 0 0 236.321 1.758 10 10 BDCERN c1cc([C@H]2CNc3ccccc3N2)n[nH]1 ZINC000616680103 351247182 /nfs/dbraw/zinc/24/71/82/351247182.db2.gz KINYLGMOIRQYBQ-LLVKDONJSA-N 0 0 200.245 1.988 10 10 BDCERN O=C(C1=C(O)C(=O)CCC1)C(F)(F)F ZINC000122646138 538115017 /nfs/dbraw/zinc/11/50/17/538115017.db2.gz CLOLCNMFFLMEGX-SCSAIBSYSA-N 0 0 208.135 1.056 10 10 BDCERN Cn1cccc1/C=C1/SC(=S)N(C)C1=O ZINC000027229452 363398957 /nfs/dbraw/zinc/39/89/57/363398957.db2.gz FXUBYZMJKKNCJG-SOFGYWHQSA-N 0 0 238.337 1.856 10 10 BDCERN NC(=O)c1cc(OCc2ccc(N)cc2)ccn1 ZINC000035673537 181291807 /nfs/dbraw/zinc/29/18/07/181291807.db2.gz GJEICGIRYGUXHM-UHFFFAOYSA-N 0 0 243.266 1.342 10 10 BDCERN COC(=O)C(=O)Cc1ccc(N(C)C)cc1 ZINC000584606628 358265806 /nfs/dbraw/zinc/26/58/06/358265806.db2.gz JDVIWSLOBUIUNL-FLIBITNWSA-N 0 0 221.256 1.825 10 10 BDCERN CC(=O)C(=O)C(=O)Oc1ccc(Cl)cc1 ZINC000584635940 358320092 /nfs/dbraw/zinc/32/00/92/358320092.db2.gz STKLMAFCFFOPPF-UHFFFAOYSA-N 0 0 226.615 1.404 10 10 BDCERN CC[NH+]1CCN(Cc2cccc(O)c2O)CC1 ZINC000118621264 368344740 /nfs/dbraw/zinc/34/47/40/368344740.db2.gz ZDGIYCXLIGERNX-UHFFFAOYSA-N 0 0 236.315 1.235 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCc1c[nH]cn1 ZINC000083362121 183254808 /nfs/dbraw/zinc/25/48/08/183254808.db2.gz VIMUDQMQXOSLDZ-UHFFFAOYSA-N 0 0 235.262 1.587 10 10 BDCERN Oc1ccc(CNCc2ccco2)cc1O ZINC000006883822 183270256 /nfs/dbraw/zinc/27/02/56/183270256.db2.gz VTUJFJAPMISIRM-UHFFFAOYSA-N 0 0 219.240 1.981 10 10 BDCERN Oc1ccc(O)c(Br)c1O ZINC000039096577 183276895 /nfs/dbraw/zinc/27/68/95/183276895.db2.gz LOODGNRNUNRBRR-UHFFFAOYSA-N 0 0 205.007 1.566 10 10 BDCERN Oc1cccc([C@H](O)C(F)(F)F)c1O ZINC000039096712 183293901 /nfs/dbraw/zinc/29/39/01/183293901.db2.gz HJTQISAENVNVDI-ZETCQYMHSA-N 0 0 208.135 1.694 10 10 BDCERN CCCN(c1ccc(N)cc1)[C@@H]1CCOC1=O ZINC000063115962 169182299 /nfs/dbraw/zinc/18/22/99/169182299.db2.gz GSHAPPFZRNSWBD-GFCCVEGCSA-N 0 0 234.299 1.801 10 10 BDCERN CCCN(c1ccc(N)cc1)[C@H](C)C(=O)NC ZINC000063115822 169182453 /nfs/dbraw/zinc/18/24/53/169182453.db2.gz FMRDRRYEDMVFPM-SNVBAGLBSA-N 0 0 235.331 1.620 10 10 BDCERN CCCN(c1ccc(N)cc1)[C@@H](C)C(=O)NC ZINC000063115820 169183021 /nfs/dbraw/zinc/18/30/21/169183021.db2.gz FMRDRRYEDMVFPM-JTQLQIEISA-N 0 0 235.331 1.620 10 10 BDCERN CCCN1CCN(c2ccc(N)cc2)C1=O ZINC000054404961 169205260 /nfs/dbraw/zinc/20/52/60/169205260.db2.gz DZHZLKCEDOTGQD-UHFFFAOYSA-N 0 0 219.288 1.921 10 10 BDCERN CCCNC(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422579 169241413 /nfs/dbraw/zinc/24/14/13/169241413.db2.gz BXWZITJDDNUEEP-SNVBAGLBSA-N 0 0 235.331 1.620 10 10 BDCERN CCCS(=O)(=O)CCOc1ccc(N)cc1 ZINC000035320457 169329391 /nfs/dbraw/zinc/32/93/91/169329391.db2.gz RBGAGNGHXOQTDT-UHFFFAOYSA-N 0 0 243.328 1.472 10 10 BDCERN Cc1[nH]c(=O)c(C=O)c2cc(O)c(O)cc12 ZINC000095828915 384399428 /nfs/dbraw/zinc/39/94/28/384399428.db2.gz MRERTLOUNAVSMG-UHFFFAOYSA-N 0 0 219.196 1.060 10 10 BDCERN [NH3+][C@H](CO)c1c([O-])c(Cl)ccc1F ZINC000072198010 384809707 /nfs/dbraw/zinc/80/97/07/384809707.db2.gz FXLGOXMRJDJZOP-ZCFIWIBFSA-N 0 0 205.616 1.177 10 10 BDCERN Nc1ccc(OC2CN(C(=O)C3CC3)C2)cc1 ZINC000409427605 385327449 /nfs/dbraw/zinc/32/74/49/385327449.db2.gz WKELYQZEEIDTEX-UHFFFAOYSA-N 0 0 232.283 1.268 10 10 BDCERN CCOc1ccn(-c2ccc(N)cc2)n1 ZINC000536952215 387165741 /nfs/dbraw/zinc/16/57/41/387165741.db2.gz BGKOOBOYVZUWAN-UHFFFAOYSA-N 0 0 203.245 1.853 10 10 BDCERN CNC(=O)[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000033464912 132336151 /nfs/dbraw/zinc/33/61/51/132336151.db2.gz TTXVHRFDCFSKTK-JTQLQIEISA-N 0 0 233.315 1.231 10 10 BDCERN COc1cc2c(cc1OC)N(C)[C@@H](C)CN2 ZINC000076672382 132402143 /nfs/dbraw/zinc/40/21/43/132402143.db2.gz YLXNQCVUXITORV-QMMMGPOBSA-N 0 0 222.288 1.954 10 10 BDCERN CC(C)CN(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453241 166943273 /nfs/dbraw/zinc/94/32/73/166943273.db2.gz RRRKECPINALCPF-UHFFFAOYSA-N 0 0 249.314 1.692 10 10 BDCERN CC1CC(=O)N(c2ccc(N)cc2)C(=O)C1 ZINC000061828455 168139390 /nfs/dbraw/zinc/13/93/90/168139390.db2.gz ABJGALJATSIZLM-UHFFFAOYSA-N 0 0 218.256 1.558 10 10 BDCERN CCOC(=O)CNCc1ccc(OC)c(C)c1 ZINC000037563934 170225689 /nfs/dbraw/zinc/22/56/89/170225689.db2.gz VPPRSXBXGGMUJX-UHFFFAOYSA-N 0 0 237.299 1.656 10 10 BDCERN CCOc1ncn(-c2ccc(N)cc2)n1 ZINC000038916971 170605513 /nfs/dbraw/zinc/60/55/13/170605513.db2.gz RLDWSHYZLZYDRG-UHFFFAOYSA-N 0 0 204.233 1.248 10 10 BDCERN CN(c1ccc(N)cc1)[C@@H]1CCOC1=O ZINC000020374625 172947781 /nfs/dbraw/zinc/94/77/81/172947781.db2.gz CCPPIOWWCLYTKP-SNVBAGLBSA-N 0 0 206.245 1.021 10 10 BDCERN COc1ccc([C@@H](C)NCc2nc[nH]n2)c(O)c1 ZINC000037919499 175177172 /nfs/dbraw/zinc/17/71/72/175177172.db2.gz BEYFKZXAVKVLDK-MRVPVSSYSA-N 0 0 248.286 1.370 10 10 BDCERN C[C@H](Oc1ccc(N)cc1)C(=O)N(C)C ZINC000020388170 177023171 /nfs/dbraw/zinc/02/31/71/177023171.db2.gz VMQOZVOAGGLJSR-QMMMGPOBSA-N 0 0 208.261 1.124 10 10 BDCERN CCOc1cc(Cl)c([O-])c(C[NH3+])c1 ZINC000029219309 517723487 /nfs/dbraw/zinc/72/34/87/517723487.db2.gz DSFKWUMVBVLAMW-UHFFFAOYSA-N 0 0 201.653 1.903 10 10 BDCERN Oc1ccc([C@@H](O)C(F)(F)F)cc1O ZINC000039096724 534455127 /nfs/dbraw/zinc/45/51/27/534455127.db2.gz WRQNPFOMQOZKLK-SSDOTTSWSA-N 0 0 208.135 1.694 10 10 BDCERN Nc1ccc(CC(=O)N[C@@H]2CCCOC2)cc1 ZINC000109542514 588567377 /nfs/dbraw/zinc/56/73/77/588567377.db2.gz BJMQGUZRKPFOLO-GFCCVEGCSA-N 0 0 234.299 1.107 10 10 BDCERN COC[C@](C)(CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000716809460 712575957 /nfs/dbraw/zinc/57/59/57/712575957.db2.gz FOCNESZRWUYJSV-LBPRGKRZSA-N 0 0 243.278 1.018 10 10 BDCERN C[C@@H]1OCC[C@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708443613 712194816 /nfs/dbraw/zinc/19/48/16/712194816.db2.gz QECLQACBJUAKBB-WRWORJQWSA-N 0 0 243.253 1.937 10 10 BDCERN CN1CC[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000712559681 712445982 /nfs/dbraw/zinc/44/59/82/712445982.db2.gz VTISNKIHUOTIKM-JTQLQIEISA-N 0 0 224.279 1.325 10 10 BDCERN Cc1cc([N+](=O)[O-])c([O-])c2c1CC[C@@H]2[NH3+] ZINC000026149180 178270432 /nfs/dbraw/zinc/27/04/32/178270432.db2.gz BRRXRDSIYDOCFA-ZETCQYMHSA-N 0 0 208.217 1.555 10 10 BDCERN COC(=O)[C@@H](NO)c1cc(Cl)ccc1O ZINC000308957132 342878292 /nfs/dbraw/zinc/87/82/92/342878292.db2.gz IZRPWMUPRKRMCK-QMMMGPOBSA-N 0 0 231.635 1.239 10 10 BDCERN CN(C)c1nc2ccc(O)c(O)c2n1C ZINC000039096594 343382381 /nfs/dbraw/zinc/38/23/81/343382381.db2.gz OTJJAKMFVLIGKZ-UHFFFAOYSA-N 0 0 207.233 1.051 10 10 BDCERN CNc1nccc(Nc2ccc(N)cc2)n1 ZINC000409431269 343815328 /nfs/dbraw/zinc/81/53/28/343815328.db2.gz ZRQFUQMXQMYPHW-UHFFFAOYSA-N 0 0 215.260 1.266 10 10 BDCERN Cc1cc(C(=O)[O-])cc([C@H]2CCC[NH2+]2)c1O ZINC000072202253 343826119 /nfs/dbraw/zinc/82/61/19/343826119.db2.gz AVQPKYLRJZQRLQ-SNVBAGLBSA-N 0 0 221.256 1.823 10 10 BDCERN CC[C@H]1CN(c2ccc(N)cc2)CC[C@H]1O ZINC000409436079 343836843 /nfs/dbraw/zinc/83/68/43/343836843.db2.gz XYLFIKIJRGJELC-GXFFZTMASA-N 0 0 220.316 1.866 10 10 BDCERN N#[N+][N-]S(=O)(=O)c1ncccc1F ZINC000236237685 344324873 /nfs/dbraw/zinc/32/48/73/344324873.db2.gz LKLNLXAXNIKNMW-UHFFFAOYSA-N 0 0 202.170 1.220 10 10 BDCERN CC(F)(F)C(=O)C1=C(O)C(=O)CCC1 ZINC000300862939 537866785 /nfs/dbraw/zinc/86/67/85/537866785.db2.gz JJRYZKPQXYYBFD-RXMQYKEDSA-N 0 0 204.172 1.149 10 10 BDCERN CC(F)(F)C(=O)C1=C(O)C(=O)CCC1 ZINC000300862940 537866810 /nfs/dbraw/zinc/86/68/10/537866810.db2.gz JJRYZKPQXYYBFD-YFKPBYRVSA-N 0 0 204.172 1.149 10 10 BDCERN C=COC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000015113336 187308929 /nfs/dbraw/zinc/30/89/29/187308929.db2.gz XVCVDNKCUNGTRP-GQCTYLIASA-N 0 0 206.197 1.798 10 10 endogenous,in-man BDCERN CN(C(=O)C(F)(F)F)c1ccc(N)cc1 ZINC000082536383 187317351 /nfs/dbraw/zinc/31/73/51/187317351.db2.gz XNJFLZYGLKPRSH-UHFFFAOYSA-N 0 0 218.178 1.794 10 10 BDCERN CC(C)(C)OC(=O)NOCCOCCN=[N+]=[N-] ZINC000616568810 347471361 /nfs/dbraw/zinc/47/13/61/347471361.db2.gz YVONOAOFYIVAJF-UHFFFAOYSA-N 0 0 246.267 1.770 10 10 BDCERN Cc1nccn1CCOc1ccc(N)cc1 ZINC000036671525 180261461 /nfs/dbraw/zinc/26/14/61/180261461.db2.gz RTYHOQLUOMOUMR-UHFFFAOYSA-N 0 0 217.272 1.853 10 10 BDCERN CC(=O)C(=O)c1ccc2c(c1)OCCO2 ZINC000057493640 187955533 /nfs/dbraw/zinc/95/55/33/187955533.db2.gz KAKYERDBMDCYKK-UHFFFAOYSA-N 0 0 206.197 1.230 10 10 BDCERN C[C@H](O)CCn1ccc2cc(N)ccc21 ZINC000133753908 538603534 /nfs/dbraw/zinc/60/35/34/538603534.db2.gz QGJPWIRRSJDBSO-VIFPVBQESA-N 0 0 204.273 1.994 10 10 BDCERN Nc1ccc(OCC(=O)Nc2cccnc2)cc1 ZINC000040292550 358234157 /nfs/dbraw/zinc/23/41/57/358234157.db2.gz RCLQCUMTXFQIEB-UHFFFAOYSA-N 0 0 243.266 1.681 10 10 BDCERN CC([O-])=C([N+]#N)C(=O)Nc1ccc(C)cc1C ZINC000584625147 358293525 /nfs/dbraw/zinc/29/35/25/358293525.db2.gz DMCMIXHHLAOZEA-UHFFFAOYSA-N 0 0 231.255 1.502 10 10 BDCERN OC[C@H](NO)c1cc(Br)ccc1O ZINC000306435657 359932829 /nfs/dbraw/zinc/93/28/29/359932829.db2.gz DZFFMCDQOMKESN-ZETCQYMHSA-N 0 0 248.076 1.167 10 10 BDCERN CC(=O)c1cnn(-c2ccc(N)cc2)c1C ZINC000224855309 363737876 /nfs/dbraw/zinc/73/78/76/363737876.db2.gz HBWWZIOMUUGPCH-UHFFFAOYSA-N 0 0 215.256 1.966 10 10 BDCERN Nc1n[nH]cc1-c1nc(C2CC2)cs1 ZINC000070601606 361585418 /nfs/dbraw/zinc/58/54/18/361585418.db2.gz KOSIBGZXKLANCI-UHFFFAOYSA-N 0 0 206.274 1.993 10 10 BDCERN COc1ccc2c(c1OC)CC(=O)C2=O ZINC000116403028 370767310 /nfs/dbraw/zinc/76/73/10/370767310.db2.gz SVUKWYRSHJQZGC-UHFFFAOYSA-N 0 0 206.197 1.012 10 10 BDCERN CCCCN(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035452723 168785946 /nfs/dbraw/zinc/78/59/46/168785946.db2.gz FAWHMDUUNOJRGV-UHFFFAOYSA-N 0 0 249.314 1.836 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCCn1ccnc1 ZINC000083380708 183254509 /nfs/dbraw/zinc/25/45/09/183254509.db2.gz YPLCTSNJTWYYKA-UHFFFAOYSA-N 0 0 249.289 1.908 10 10 BDCERN Oc1ccc(C(=S)S)c(O)c1O ZINC000039096315 183268035 /nfs/dbraw/zinc/26/80/35/183268035.db2.gz BZXSNDUQPNSJKJ-UHFFFAOYSA-N 0 0 202.256 1.409 10 10 BDCERN CCCN(c1ccc(N)cc1)[C@H]1CCOC1=O ZINC000063115963 169182241 /nfs/dbraw/zinc/18/22/41/169182241.db2.gz GSHAPPFZRNSWBD-LBPRGKRZSA-N 0 0 234.299 1.801 10 10 BDCERN CCCNC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020388046 169247185 /nfs/dbraw/zinc/24/71/85/169247185.db2.gz VUBDOCKGKGCQGG-VIFPVBQESA-N 0 0 222.288 1.562 10 10 BDCERN Nc1snnc1CSc1nccs1 ZINC000050839257 384646854 /nfs/dbraw/zinc/64/68/54/384646854.db2.gz CEVYKKCXLLXPOA-UHFFFAOYSA-N 0 0 230.343 1.869 10 10 BDCERN NNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000082303433 384661884 /nfs/dbraw/zinc/66/18/84/384661884.db2.gz JISJFZUSRPVXMI-UHFFFAOYSA-N 0 0 238.246 1.748 10 10 BDCERN NC[C@@H]([NH3+])c1cccc(Br)c1[O-] ZINC000072201259 384814937 /nfs/dbraw/zinc/81/49/37/384814937.db2.gz YFUABXYDRYMKCG-SSDOTTSWSA-N 0 0 231.093 1.113 10 10 BDCERN C[C@H]1OCC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165175947 385077074 /nfs/dbraw/zinc/07/70/74/385077074.db2.gz HYPGTOOBOHBXKF-KCJUWKMLSA-N 0 0 225.263 1.798 10 10 BDCERN O=C([O-])C[NH2+]Cc1c(O)ccc2ccccc21 ZINC000032156945 385134419 /nfs/dbraw/zinc/13/44/19/385134419.db2.gz DNNHGFFGUXWVFG-UHFFFAOYSA-N 0 0 231.251 1.720 10 10 BDCERN C[C@@H]1CC(=O)CCN1c1ccc2c(c1)OCO2 ZINC000049709998 132357584 /nfs/dbraw/zinc/35/75/84/132357584.db2.gz GVGIWKUNMYUJMV-SECBINFHSA-N 0 0 233.267 1.973 10 10 BDCERN COc1cc2c(cc1OC)N(C)CCN2 ZINC000082376998 132413987 /nfs/dbraw/zinc/41/39/87/132413987.db2.gz PGCLNMZWGWAKMN-UHFFFAOYSA-N 0 0 208.261 1.566 10 10 BDCERN COc1ccc2c(c1)NC[C@H]1COCCN21 ZINC000082365366 132414336 /nfs/dbraw/zinc/41/43/36/132414336.db2.gz LZZGVDXZGRZMQP-VIFPVBQESA-N 0 0 220.272 1.326 10 10 BDCERN CCNC(=O)Cn1ccc2cc(N)ccc21 ZINC000036949985 170070822 /nfs/dbraw/zinc/07/08/22/170070822.db2.gz HNZGOBZPANNHGQ-UHFFFAOYSA-N 0 0 217.272 1.360 10 10 BDCERN CCNC(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035365965 170072729 /nfs/dbraw/zinc/07/27/29/170072729.db2.gz SLUBQSOXGCCPDR-UHFFFAOYSA-N 0 0 233.315 1.963 10 10 BDCERN CCNC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020387945 170096638 /nfs/dbraw/zinc/09/66/38/170096638.db2.gz OFGIGZVLEFZAJM-QMMMGPOBSA-N 0 0 208.261 1.172 10 10 BDCERN CCOC(=O)CNCc1ccc(OC)cc1O ZINC000040906646 170225675 /nfs/dbraw/zinc/22/56/75/170225675.db2.gz HPVOEOVZKNKOFA-UHFFFAOYSA-N 0 0 239.271 1.054 10 10 BDCERN CCOC(=O)[C@@](C)(N)c1ccc(N(C)C)cc1 ZINC000037902599 170260870 /nfs/dbraw/zinc/26/08/70/170260870.db2.gz BLKQEFCCLMTPKB-ZDUSSCGKSA-N 0 0 236.315 1.490 10 10 BDCERN CN(Cc1ccc(N)cc1)C(=O)[C@H]1CCCO1 ZINC000035360180 172854179 /nfs/dbraw/zinc/85/41/79/172854179.db2.gz HWLDWIWHEGYSSU-GFCCVEGCSA-N 0 0 234.299 1.406 10 10 BDCERN CNC(=O)CC[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000062748368 173260348 /nfs/dbraw/zinc/26/03/48/173260348.db2.gz BDDSHUSGMVSUGR-MRVPVSSYSA-N 0 0 240.278 1.318 10 10 BDCERN COCCCOCC(=O)Nc1ccc(N)cc1 ZINC000037746898 174254356 /nfs/dbraw/zinc/25/43/56/174254356.db2.gz STHAQWDKHFXIJG-UHFFFAOYSA-N 0 0 238.287 1.260 10 10 BDCERN COc1ccc(N(C)CCn2ccc(N)n2)cc1 ZINC000071378207 175135946 /nfs/dbraw/zinc/13/59/46/175135946.db2.gz JPJHFZVRLUZHOY-UHFFFAOYSA-N 0 0 246.314 1.610 10 10 BDCERN C[C@@H](O)CN(C)C(=O)Nc1ccc(N)cc1 ZINC000051839995 175963384 /nfs/dbraw/zinc/96/33/84/175963384.db2.gz WDFSNCCFALEAED-MRVPVSSYSA-N 0 0 223.276 1.113 10 10 BDCERN C[C@H]1CC(=O)N(CCOc2ccc(N)cc2)C1 ZINC000062815836 177061454 /nfs/dbraw/zinc/06/14/54/177061454.db2.gz MBGDJLUUHOWPIH-JTQLQIEISA-N 0 0 234.299 1.516 10 10 BDCERN C[C@H]1CC(=O)N(c2ccc(N)cc2Cl)C1=O ZINC000103378412 177062723 /nfs/dbraw/zinc/06/27/23/177062723.db2.gz HGBZBKOXLFGMAS-LURJTMIESA-N 0 0 238.674 1.822 10 10 BDCERN C[C@H]1C[C@@H]1C(=O)NCc1cc(N)ccc1O ZINC000036737543 177340596 /nfs/dbraw/zinc/34/05/96/177340596.db2.gz NCBFBUXFTWTRQX-XVKPBYJWSA-N 0 0 220.272 1.247 10 10 BDCERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(N(C)C)cc1 ZINC000075958892 177347382 /nfs/dbraw/zinc/34/73/82/177347382.db2.gz QJDGBQMRYRJHEJ-GWCFXTLKSA-N 0 0 247.342 1.960 10 10 BDCERN C[C@@H]([NH2+]Cc1cc(F)cc(F)c1[O-])[C@H](C)O ZINC000708505663 712212116 /nfs/dbraw/zinc/21/21/16/712212116.db2.gz YUNIDKMUHHOEBJ-RQJHMYQMSA-N 0 0 231.242 1.529 10 10 BDCERN CC[C@@H]([NH2+]Cc1cccc(F)c1[O-])C(=O)NC ZINC000700468973 711993712 /nfs/dbraw/zinc/99/37/12/711993712.db2.gz JAMZFGQRQKISMJ-SNVBAGLBSA-N 0 0 240.278 1.146 10 10 BDCERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](Cc2ccccc2O)C1 ZINC000399049896 951627917 /nfs/dbraw/zinc/62/79/17/951627917.db2.gz KPTNWSISZYHDPU-ZYHUDNBSSA-N 0 0 249.310 1.935 10 10 BDCERN CC(C)(C)[C@@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000395664337 972818927 /nfs/dbraw/zinc/81/89/27/972818927.db2.gz FMVSEIYDPZOWEB-NSHDSACASA-N 0 0 237.299 1.981 10 10 BDCERN COC(=O)[C@H](NO)c1cc(Cl)ccc1O ZINC000308760044 342867594 /nfs/dbraw/zinc/86/75/94/342867594.db2.gz IZRPWMUPRKRMCK-MRVPVSSYSA-N 0 0 231.635 1.239 10 10 BDCERN [NH3+][C@H](CCO)c1c([O-])cc(F)cc1F ZINC000044233568 343496044 /nfs/dbraw/zinc/49/60/44/343496044.db2.gz MIQUSKPGPOTFFB-SSDOTTSWSA-N 0 0 203.188 1.053 10 10 BDCERN CO[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000230219982 343793624 /nfs/dbraw/zinc/79/36/24/343793624.db2.gz OXXGGOPASQGSDZ-LBPRGKRZSA-N 0 0 206.289 1.884 10 10 BDCERN Nc1ccc(N2CC[C@@H]3COC[C@@H]3C2)cc1 ZINC000409432403 343826083 /nfs/dbraw/zinc/82/60/83/343826083.db2.gz VGPWAEKNWKIKCS-MNOVXSKESA-N 0 0 218.300 1.742 10 10 BDCERN CC[C@@H]1CN(c2ccc(N)cc2)CC[C@@H]1O ZINC000409436080 343836967 /nfs/dbraw/zinc/83/69/67/343836967.db2.gz XYLFIKIJRGJELC-MFKMUULPSA-N 0 0 220.316 1.866 10 10 BDCERN Cc1c(O)c(=O)ccn1-c1ccc(N)cc1 ZINC000068248270 349910750 /nfs/dbraw/zinc/91/07/50/349910750.db2.gz WLBCJRFBXHEJHZ-UHFFFAOYSA-N 0 0 216.240 1.434 10 10 BDCERN CCOC(=O)[C@@H](C)Nc1ccc(N)cc1 ZINC000049371596 187294211 /nfs/dbraw/zinc/29/42/11/187294211.db2.gz LDPLYWKIKCRYSJ-MRVPVSSYSA-N 0 0 208.261 1.632 10 10 BDCERN [NH3+][C@@H](CCO)c1c([O-])cc(F)cc1F ZINC000044233571 344989157 /nfs/dbraw/zinc/98/91/57/344989157.db2.gz MIQUSKPGPOTFFB-ZETCQYMHSA-N 0 0 203.188 1.053 10 10 BDCERN CC(C)(C)[S@](=O)NCc1ccccc1O ZINC000035243350 345848446 /nfs/dbraw/zinc/84/84/46/345848446.db2.gz FOPFCINGJJNTII-OAHLLOKOSA-N 0 0 227.329 1.944 10 10 BDCERN COc1ccc(N2COCCOC2)cc1 ZINC000205611164 348559809 /nfs/dbraw/zinc/55/98/09/348559809.db2.gz WHICLAKHMYJGIT-UHFFFAOYSA-N 0 0 209.245 1.463 10 10 BDCERN NC1=NNC(=O)C1=Cc1ccc(Cl)cc1 ZINC000308997302 349267970 /nfs/dbraw/zinc/26/79/70/349267970.db2.gz QCNUBPDKQXWUHT-VMPITWQZSA-N 0 0 221.647 1.125 10 10 BDCERN Cc1nccn1CCC(=O)Nc1ccc(N)cc1 ZINC000022218710 180233708 /nfs/dbraw/zinc/23/37/08/180233708.db2.gz BACWTHNPJMWQBJ-UHFFFAOYSA-N 0 0 244.298 1.803 10 10 BDCERN CC(=O)SCCc1ccc(O)c(O)c1 ZINC000034632915 350471846 /nfs/dbraw/zinc/47/18/46/350471846.db2.gz TVSUAQCOFRZBIE-UHFFFAOYSA-N 0 0 212.270 1.920 10 10 BDCERN c1nc([C@H]2CNc3ccccc3N2)n[nH]1 ZINC000616679094 351249568 /nfs/dbraw/zinc/24/95/68/351249568.db2.gz BWWPRWNDEOBRLY-SECBINFHSA-N 0 0 201.233 1.383 10 10 BDCERN Cc1c(C(=O)N(C)c2ccc(N)cc2)cnn1C ZINC000034939027 351354581 /nfs/dbraw/zinc/35/45/81/351354581.db2.gz PSBLFQXSQWJVGJ-UHFFFAOYSA-N 0 0 244.298 1.587 10 10 BDCERN NN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000001281116 353126372 /nfs/dbraw/zinc/12/63/72/353126372.db2.gz CKJIJKBWEPBBIS-XQRVVYSFSA-N 0 0 226.282 1.355 10 10 BDCERN NC(=O)c1ccc(Oc2ccc(N)cc2)nc1 ZINC000038056436 181301525 /nfs/dbraw/zinc/30/15/25/181301525.db2.gz HOKOGULUAOMXDI-UHFFFAOYSA-N 0 0 229.239 1.555 10 10 BDCERN N=C1NN=C(c2ccc(O)cc2)CS1 ZINC000040537956 181339437 /nfs/dbraw/zinc/33/94/37/181339437.db2.gz VJQZBHFJIZDIOI-UHFFFAOYSA-N 0 0 207.258 1.158 10 10 BDCERN c1nc([C@@H]2CNc3ccccc3N2)c[nH]1 ZINC000616690791 369113358 /nfs/dbraw/zinc/11/33/58/369113358.db2.gz RZCORWVADWEDJG-NSHDSACASA-N 0 0 200.245 1.988 10 10 BDCERN Nc1ccc(O)c(CNC(=O)c2cccnc2)c1 ZINC000036737567 181720586 /nfs/dbraw/zinc/72/05/86/181720586.db2.gz ZXYMQWFZRWZHSW-UHFFFAOYSA-N 0 0 243.266 1.299 10 10 BDCERN Nc1ccnc(Sc2nccs2)n1 ZINC000161762399 371562047 /nfs/dbraw/zinc/56/20/47/371562047.db2.gz UTENFQYPINFHOT-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN C[C@H](c1cc(F)ccc1O)N1CCOCC1 ZINC000132448753 371824715 /nfs/dbraw/zinc/82/47/15/371824715.db2.gz GMDLFOHNCUKRQI-SECBINFHSA-N 0 0 225.263 1.925 10 10 BDCERN Oc1ccc(CNc2cn[nH]c2)cc1O ZINC000035764010 183272209 /nfs/dbraw/zinc/27/22/09/183272209.db2.gz RFRXAYOKBWBAQS-UHFFFAOYSA-N 0 0 205.217 1.433 10 10 BDCERN CCCN(CCC(N)=O)c1ccc(N)cc1 ZINC000063115712 169140135 /nfs/dbraw/zinc/14/01/35/169140135.db2.gz VTHBYQCYMRLTEX-UHFFFAOYSA-N 0 0 221.304 1.361 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCn1ccnc1 ZINC000158734396 183255336 /nfs/dbraw/zinc/25/53/36/183255336.db2.gz OHCJWOHUBZYVPH-UHFFFAOYSA-N 0 0 235.262 1.518 10 10 BDCERN Oc1cccc(CNCc2nccs2)c1O ZINC000041049448 183290750 /nfs/dbraw/zinc/29/07/50/183290750.db2.gz ZQVDBIHAGKHIRM-UHFFFAOYSA-N 0 0 236.296 1.844 10 10 BDCERN CC[C@](C)(CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165166757 385077443 /nfs/dbraw/zinc/07/74/43/385077443.db2.gz OEXJCYSQCYPZGF-GFCCVEGCSA-N 0 0 227.279 1.782 10 10 BDCERN C[C@H]1CN(c2ccc3c(c2)OCO3)CCC1=O ZINC000049693647 132356530 /nfs/dbraw/zinc/35/65/30/132356530.db2.gz FKDHNTABCPSXBE-VIFPVBQESA-N 0 0 233.267 1.831 10 10 BDCERN CCNC(=O)CCN(CC)c1ccc(N)cc1 ZINC000063114882 170050297 /nfs/dbraw/zinc/05/02/97/170050297.db2.gz PTAZXYSHJJIGGC-UHFFFAOYSA-N 0 0 235.331 1.621 10 10 BDCERN CCNC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000035427790 170104607 /nfs/dbraw/zinc/10/46/07/170104607.db2.gz MRJXFAFDANSJLN-UHFFFAOYSA-N 0 0 230.271 1.204 10 10 BDCERN CC[NH2+][C@@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902577 170155215 /nfs/dbraw/zinc/15/52/15/170155215.db2.gz KARQXNMNECILKZ-CYBMUJFWSA-N 0 0 235.331 1.063 10 10 BDCERN CCOC1=NN(c2ccc(N)cc2)C(=O)C1 ZINC000005316824 170320741 /nfs/dbraw/zinc/32/07/41/170320741.db2.gz IZFXFWHTVIURLG-UHFFFAOYSA-N 0 0 219.244 1.356 10 10 BDCERN COc1cc([N+](=O)[O-])cc(C[NH+](C)C)c1[O-] ZINC000005689194 175017621 /nfs/dbraw/zinc/01/76/21/175017621.db2.gz MSWHEVZDIOXYEF-UHFFFAOYSA-N 0 0 226.232 1.371 10 10 BDCERN C[C@H]1CCCN1CC(=O)c1ccc(O)c(O)c1 ZINC000037911679 177108857 /nfs/dbraw/zinc/10/88/57/177108857.db2.gz YCEKAUVNNOOAEU-VIFPVBQESA-N 0 0 235.283 1.765 10 10 BDCERN CC(C)(O)Cn1ccc2cc(N)ccc21 ZINC000702084801 582923605 /nfs/dbraw/zinc/92/36/05/582923605.db2.gz JKDFPEIIWOFOEP-UHFFFAOYSA-N 0 0 204.273 1.994 10 10 BDCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])[C@H](C)O ZINC000309065383 631831164 /nfs/dbraw/zinc/83/11/64/631831164.db2.gz YZNANXCMSOSYDB-SFYZADRCSA-N 0 0 213.252 1.390 10 10 BDCERN Cc1nc(Cc2ccc(N)cc2)n(C)n1 ZINC000054499400 640706106 /nfs/dbraw/zinc/70/61/06/640706106.db2.gz BGBDSZMNXYEEJH-UHFFFAOYSA-N 0 0 202.261 1.297 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCC[C@H](O)C1 ZINC000158717524 641646566 /nfs/dbraw/zinc/64/65/66/641646566.db2.gz UCISUGKWRVYICT-QWRGUYRKSA-N 0 0 239.290 1.924 10 10 BDCERN [O-]c1c(F)cc(F)cc1C[NH2+]C1CC(CO)C1 ZINC000708535486 712211973 /nfs/dbraw/zinc/21/19/73/712211973.db2.gz LBCPTKKQRVXUJH-UHFFFAOYSA-N 0 0 243.253 1.531 10 10 BDCERN CCC[N@H+](CC(N)=O)Cc1cccc(F)c1[O-] ZINC000379813940 712607688 /nfs/dbraw/zinc/60/76/88/712607688.db2.gz QETKUOAJKAPVGI-UHFFFAOYSA-N 0 0 240.278 1.229 10 10 BDCERN C[C@@H](O)[C@H](C)[NH2+]Cc1cccc(Cl)c1[O-] ZINC000379915553 712626511 /nfs/dbraw/zinc/62/65/11/712626511.db2.gz BUXFOMUKEGMLJS-JGVFFNPUSA-N 0 0 229.707 1.905 10 10 BDCERN CCc1cccc(C[NH2+]CCCC(=O)[O-])c1O ZINC000691508658 954683764 /nfs/dbraw/zinc/68/37/64/954683764.db2.gz GQMIVFVMZXJLJR-UHFFFAOYSA-N 0 0 237.299 1.909 10 10 BDCERN Cc1cc(NCc2ccc(N)cc2)ncn1 ZINC000040727566 178173783 /nfs/dbraw/zinc/17/37/83/178173783.db2.gz CCZMRJZNCUCZKP-UHFFFAOYSA-N 0 0 214.272 1.979 10 10 BDCERN COC[C@@H](C)C(=O)N(C)Cc1ccccc1O ZINC000103520581 398321587 /nfs/dbraw/zinc/32/15/87/398321587.db2.gz IDJZNTAWLXFDMS-SNVBAGLBSA-N 0 0 237.299 1.633 10 10 BDCERN Nc1ccc(N2CC[C@H](O)[C@@H](CCF)C2)cc1 ZINC000409425350 343819283 /nfs/dbraw/zinc/81/92/83/343819283.db2.gz AJLIYYXIJJINKF-GWCFXTLKSA-N 0 0 238.306 1.816 10 10 BDCERN Nc1ccc(N2C[C@H]3CCC[C@@]3(CO)C2)cc1 ZINC000409432343 343826029 /nfs/dbraw/zinc/82/60/29/343826029.db2.gz LDJJQSPCVCVCAF-RISCZKNCSA-N 0 0 232.327 1.868 10 10 BDCERN CN(C)c1ccnc(Nc2ccc(N)cc2)n1 ZINC000409429906 343806606 /nfs/dbraw/zinc/80/66/06/343806606.db2.gz UGVQBZAEDCOXBR-UHFFFAOYSA-N 0 0 229.287 1.868 10 10 BDCERN Cc1cccn(CCOc2ccc(N)cc2)c1=O ZINC000057879059 179352469 /nfs/dbraw/zinc/35/24/69/179352469.db2.gz PACLXBYQOQSQBK-UHFFFAOYSA-N 0 0 244.294 1.818 10 10 BDCERN Cc1cccnc1C(=O)NCc1ccc(N)cc1 ZINC000051790892 179365235 /nfs/dbraw/zinc/36/52/35/179365235.db2.gz NFMPYFALFNAXAW-UHFFFAOYSA-N 0 0 241.294 1.902 10 10 BDCERN O=C1NC[C@@H](c2cccc(Cl)c2O)N1 ZINC000306823701 351129573 /nfs/dbraw/zinc/12/95/73/351129573.db2.gz UJWYOXMKDOGDFC-ZETCQYMHSA-N 0 0 212.636 1.400 10 10 BDCERN OCC[C@H](NO)c1cc(Cl)ccc1O ZINC000308364089 355375949 /nfs/dbraw/zinc/37/59/49/355375949.db2.gz KXBDTCAVRAHFRL-QMMMGPOBSA-N 0 0 217.652 1.448 10 10 BDCERN NC(=O)C[NH2+]Cc1c(O)ccc2ccccc21 ZINC000022214046 181235611 /nfs/dbraw/zinc/23/56/11/181235611.db2.gz BUEODKYTRPHKRX-UHFFFAOYSA-N 0 0 230.267 1.120 10 10 BDCERN CCN1C(=O)/C(=C/NC2CC2)SC1=S ZINC000618255270 356469000 /nfs/dbraw/zinc/46/90/00/356469000.db2.gz UPJXORRKQBYZIT-ALCCZGGFSA-N 0 0 228.342 1.460 10 10 BDCERN CCOC(=O)C(=O)C(=O)CCc1ccccc1 ZINC000584596052 358253670 /nfs/dbraw/zinc/25/36/70/358253670.db2.gz VZFOETHJOPBPSE-UHFFFAOYSA-N 0 0 234.251 1.321 10 10 BDCERN [NH3+]Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000306506230 360308938 /nfs/dbraw/zinc/30/89/38/360308938.db2.gz GOOYGUQMWSQBCI-UHFFFAOYSA-N 0 0 202.597 1.413 10 10 BDCERN COc1ccc(OC)c2c1CC(=O)C2=O ZINC000116402801 370766952 /nfs/dbraw/zinc/76/69/52/370766952.db2.gz HXNUXAQAGXWTOG-UHFFFAOYSA-N 0 0 206.197 1.012 10 10 BDCERN CCOC(=O)NCCc1ccc(O)c(O)c1 ZINC000082292326 368667542 /nfs/dbraw/zinc/66/75/42/368667542.db2.gz BBCPDUFLPWSNMZ-UHFFFAOYSA-N 0 0 225.244 1.386 10 10 BDCERN Nc1ccc(CC(=O)N2CCCC[C@H]2CO)cc1 ZINC000036797286 181703814 /nfs/dbraw/zinc/70/38/14/181703814.db2.gz KPABPSSGGGXEMH-ZDUSSCGKSA-N 0 0 248.326 1.185 10 10 BDCERN Nc1ccc(OCC(=O)N2C[C@@H]3CC[C@H]2C3)cc1 ZINC000049715877 181721168 /nfs/dbraw/zinc/72/11/68/181721168.db2.gz BQSGWFDAJBDFQQ-PWSUYJOCSA-N 0 0 246.310 1.659 10 10 BDCERN CC(=O)N(C)C1CCN(c2ccc(N)cc2)CC1 ZINC000144490953 374298513 /nfs/dbraw/zinc/29/85/13/374298513.db2.gz IQSNQEMUBWOCOG-UHFFFAOYSA-N 0 0 247.342 1.716 10 10 BDCERN CCC[NH2+][C@@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902589 169283833 /nfs/dbraw/zinc/28/38/33/169283833.db2.gz KGYHKMJWMCFASA-CQSZACIVSA-N 0 0 249.358 1.453 10 10 BDCERN CC(=O)N(C)CCc1ccc(O)c(O)c1 ZINC000038974498 384099067 /nfs/dbraw/zinc/09/90/67/384099067.db2.gz GSGBFADWQJNFOJ-UHFFFAOYSA-N 0 0 209.245 1.119 10 10 BDCERN C[C@H](Cn1cccn1)[NH2+]Cc1cccc(F)c1[O-] ZINC000158716659 384260437 /nfs/dbraw/zinc/26/04/37/384260437.db2.gz JSUKYLIXLZRAES-SNVBAGLBSA-N 0 0 249.289 1.906 10 10 BDCERN CN(C)c1ccc(OC(F)(F)F)cc1C(N)=O ZINC000575397094 386998327 /nfs/dbraw/zinc/99/83/27/386998327.db2.gz KHQKNYPMSZEIBI-UHFFFAOYSA-N 0 0 248.204 1.750 10 10 BDCERN C[C@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165178145 388252041 /nfs/dbraw/zinc/25/20/41/388252041.db2.gz NMRFOENMHIZIIM-MRVPVSSYSA-N 0 0 213.252 1.392 10 10 BDCERN C[C@H]([NH2+]CC1CC(O)C1)c1ccc(F)cc1[O-] ZINC000091525759 388764683 /nfs/dbraw/zinc/76/46/83/388764683.db2.gz LHYPEMZTFMPBCY-SILCLGDVSA-N 0 0 239.290 1.953 10 10 BDCERN NC(=O)[C@H]1CCCCN1c1ccc(N)cc1 ZINC000042406017 132351080 /nfs/dbraw/zinc/35/10/80/132351080.db2.gz VCELBXFTACGVHY-LLVKDONJSA-N 0 0 219.288 1.113 10 10 BDCERN CCNC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020387938 170090295 /nfs/dbraw/zinc/09/02/95/170090295.db2.gz OFGIGZVLEFZAJM-MRVPVSSYSA-N 0 0 208.261 1.172 10 10 BDCERN CCOC1(OCC)C(=O)c2ccccc2C1=O ZINC000062722372 170320314 /nfs/dbraw/zinc/32/03/14/170320314.db2.gz ZLCGIPHRDDDYKF-UHFFFAOYSA-N 0 0 234.251 1.835 10 10 BDCERN CN(C)c1cc2c(cc1N)NC(=O)CC2 ZINC000035341171 172546860 /nfs/dbraw/zinc/54/68/60/172546860.db2.gz CDPWJJNQGIYOLS-UHFFFAOYSA-N 0 0 205.261 1.220 10 10 BDCERN COCCN(C(=O)Cc1ccc(N)cc1)C1CC1 ZINC000037814612 174268557 /nfs/dbraw/zinc/26/85/57/174268557.db2.gz WJWZJOPZGWDTAD-UHFFFAOYSA-N 0 0 248.326 1.449 10 10 BDCERN COc1cccc(CNc2cn[nH]c2)c1O ZINC000035763928 175268686 /nfs/dbraw/zinc/26/86/86/175268686.db2.gz TXDHUHNXCFGNMO-UHFFFAOYSA-N 0 0 219.244 1.736 10 10 BDCERN COc1ccnc(Oc2ccc(N)cc2)n1 ZINC000020444294 175368200 /nfs/dbraw/zinc/36/82/00/175368200.db2.gz KASPXMNYCRHZRP-UHFFFAOYSA-N 0 0 217.228 1.860 10 10 BDCERN C[C@@H](NC(=O)Nc1ccc(N)cc1)[C@H]1CCCO1 ZINC000035735215 175840607 /nfs/dbraw/zinc/84/06/07/175840607.db2.gz UXOBQDCBVKYYMD-BXKDBHETSA-N 0 0 249.314 1.958 10 10 BDCERN C[C@@H]1CN(C(=O)Nc2ccc(N)cc2)CCO1 ZINC000035407554 176253399 /nfs/dbraw/zinc/25/33/99/176253399.db2.gz OIOSKOMRBJRDJO-SECBINFHSA-N 0 0 235.287 1.521 10 10 BDCERN C[C@@H]([NH2+][C@@H](C)c1cc(O)ccc1O)C(=O)[O-] ZINC000049353900 176908202 /nfs/dbraw/zinc/90/82/02/176908202.db2.gz XGDZHIXRYCHPED-NKWVEPMBSA-N 0 0 225.244 1.222 10 10 BDCERN C[C@H](Oc1ccc(N)cc1)C(=O)NC1CC1 ZINC000020387933 177023438 /nfs/dbraw/zinc/02/34/38/177023438.db2.gz RGVSJEDAXKGRAS-QMMMGPOBSA-N 0 0 220.272 1.315 10 10 BDCERN Oc1ccccc1CNC(=S)NCCF ZINC000757128909 582504172 /nfs/dbraw/zinc/50/41/72/582504172.db2.gz GXNSWBSCRBPKAI-UHFFFAOYSA-N 0 0 228.292 1.326 10 10 BDCERN CSc1cc(O)ccc1NS(C)(=O)=O ZINC000095724930 525945814 /nfs/dbraw/zinc/94/58/14/525945814.db2.gz BICMGSBFQWQPDD-UHFFFAOYSA-N 0 0 233.314 1.486 10 10 BDCERN C[C@@H]1CC[C@@H](C(=O)NCc2ccccc2O)O1 ZINC000127829026 590794602 /nfs/dbraw/zinc/79/46/02/590794602.db2.gz NEZHNSGSMXQBNT-SKDRFNHKSA-N 0 0 235.283 1.576 10 10 BDCERN CC[C@H]1OCC[C@@H]1C(=O)NCc1ccccc1O ZINC000234094455 635549892 /nfs/dbraw/zinc/54/98/92/635549892.db2.gz KZSQYPYGNSEACQ-WCQYABFASA-N 0 0 249.310 1.824 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C1(CO)CCCC1 ZINC000158755620 632485485 /nfs/dbraw/zinc/48/54/85/632485485.db2.gz TXYLVTJCORZHOW-UHFFFAOYSA-N 0 0 239.290 1.926 10 10 BDCERN C[C@@H]1CC[C@H](C(=O)Nc2ccc(N)cc2)O1 ZINC000088140308 641319270 /nfs/dbraw/zinc/31/92/70/641319270.db2.gz OKJKLZVSSVCZCG-LDYMZIIASA-N 0 0 220.272 1.775 10 10 BDCERN CN(C)c1ccc(/C=C2\NC(=O)N(C)C2=O)cc1 ZINC000096703599 644832521 /nfs/dbraw/zinc/83/25/21/644832521.db2.gz AAJGGYQVYUHWJS-FLIBITNWSA-N 0 0 245.282 1.275 10 10 BDCERN C[S@](=O)CCn1ccc2cc(N)ccc21 ZINC000400619841 538949732 /nfs/dbraw/zinc/94/97/32/538949732.db2.gz YZFUYSHYTLTLCZ-HNNXBMFYSA-N 0 0 222.313 1.602 10 10 BDCERN C[C@H](O)[C@@H]1CCCN1c1ccc(N)cc1 ZINC000409426774 343798996 /nfs/dbraw/zinc/79/89/96/343798996.db2.gz IRHNDIUKANLSKC-CABZTGNLSA-N 0 0 206.289 1.618 10 10 BDCERN Nc1ccc(N2C[C@@H]3CCC[C@]3(CO)C2)cc1 ZINC000409432344 343826109 /nfs/dbraw/zinc/82/61/09/343826109.db2.gz LDJJQSPCVCVCAF-SMDDNHRTSA-N 0 0 232.327 1.868 10 10 BDCERN [NH3+]Cc1c(O)cccc1OC(F)(F)F ZINC000238624157 345094284 /nfs/dbraw/zinc/09/42/84/345094284.db2.gz XMWKDSPQQMZZMB-UHFFFAOYSA-N 0 0 207.151 1.750 10 10 BDCERN Cc1cc(C)n(Cc2ccc(N)cc2)c(=O)n1 ZINC000022175298 187420031 /nfs/dbraw/zinc/42/00/31/187420031.db2.gz MYPPBARRTPJJDB-UHFFFAOYSA-N 0 0 229.283 1.491 10 10 BDCERN Cc1nccn1CCOCc1ccc(N)cc1 ZINC000049329262 180262448 /nfs/dbraw/zinc/26/24/48/180262448.db2.gz UJWZYKZTSXLRAL-UHFFFAOYSA-N 0 0 231.299 1.991 10 10 BDCERN Cn1ncnc1Sc1ncc(N)s1 ZINC000226769184 350452816 /nfs/dbraw/zinc/45/28/16/350452816.db2.gz KOFGOHXUESLIHV-UHFFFAOYSA-N 0 0 213.291 1.005 10 10 BDCERN C[C@H](O)[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000409434021 350473097 /nfs/dbraw/zinc/47/30/97/350473097.db2.gz ZOWURHCKYJJOEL-QWRGUYRKSA-N 0 0 220.316 1.866 10 10 BDCERN Cc1noc(CCc2ccc(N)cc2)n1 ZINC000082531902 180484595 /nfs/dbraw/zinc/48/45/95/180484595.db2.gz UFGLNFZXIJBHBL-UHFFFAOYSA-N 0 0 203.245 1.745 10 10 BDCERN c1n[nH]cc1[C@H]1CNc2ccccc2N1 ZINC000616681086 351248719 /nfs/dbraw/zinc/24/87/19/351248719.db2.gz SDBGCJWYZBALQW-LLVKDONJSA-N 0 0 200.245 1.988 10 10 BDCERN c1nc([C@H]2CNc3ccccc3N2)c[nH]1 ZINC000616681081 351248723 /nfs/dbraw/zinc/24/87/23/351248723.db2.gz RZCORWVADWEDJG-LLVKDONJSA-N 0 0 200.245 1.988 10 10 BDCERN [NH3+]CC[C@H]([NH3+])c1c([O-])cc(F)cc1F ZINC000306870391 351259418 /nfs/dbraw/zinc/25/94/18/351259418.db2.gz VHXRVZCJLNXQFV-ZETCQYMHSA-N 0 0 202.204 1.019 10 10 BDCERN O=C1Cc2ccc(Br)cc2C1=O ZINC000137348736 353760093 /nfs/dbraw/zinc/76/00/93/353760093.db2.gz PLOYTVNZYVFKJH-UHFFFAOYSA-N 0 0 225.041 1.757 10 10 BDCERN NC(=O)c1cc(Oc2ccc(N)cc2)ccc1N ZINC000005161897 181292115 /nfs/dbraw/zinc/29/21/15/181292115.db2.gz BYSLVGKEWPEEPI-UHFFFAOYSA-N 0 0 243.266 1.742 10 10 BDCERN CC(=O)C(=O)c1ccc(C(=O)C(C)=O)cc1 ZINC000584613604 358278148 /nfs/dbraw/zinc/27/81/48/358278148.db2.gz ACEPOIXDBDJBKO-UHFFFAOYSA-N 0 0 218.208 1.230 10 10 BDCERN CC(=O)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000238045725 360538715 /nfs/dbraw/zinc/53/87/15/360538715.db2.gz JZPMHBPOAZLGJW-VIFPVBQESA-N 0 0 241.287 1.544 10 10 BDCERN NC(=O)c1cccnc1Nc1ccc(N)cc1 ZINC000019517552 181307391 /nfs/dbraw/zinc/30/73/91/181307391.db2.gz AOVUINAEGQRCAW-UHFFFAOYSA-N 0 0 228.255 1.506 10 10 BDCERN CCc1nc(-c2c[nH]nc2N)sc1C ZINC000070601598 361584763 /nfs/dbraw/zinc/58/47/63/361584763.db2.gz SGHUHXYXQTUJKV-UHFFFAOYSA-N 0 0 208.290 1.986 10 10 BDCERN Cn1cc2c(n1)C(=O)c1ccccc1C2=O ZINC000048523914 368377513 /nfs/dbraw/zinc/37/75/13/368377513.db2.gz CBCFGSHQRJZUGX-UHFFFAOYSA-N 0 0 212.208 1.196 10 10 BDCERN c1nc([C@@H]2CNc3ccccc3N2)n[nH]1 ZINC000616689332 369112084 /nfs/dbraw/zinc/11/20/84/369112084.db2.gz BWWPRWNDEOBRLY-VIFPVBQESA-N 0 0 201.233 1.383 10 10 BDCERN Nc1ccc(CCn2ccc(=O)cc2)cc1 ZINC000061627647 181705876 /nfs/dbraw/zinc/70/58/76/181705876.db2.gz XJGLIHYDAZBPJI-UHFFFAOYSA-N 0 0 214.268 1.673 10 10 BDCERN Nc1ccc(COC[C@H]2CCCO2)cc1 ZINC000019390944 181707057 /nfs/dbraw/zinc/70/70/57/181707057.db2.gz DXQSOHURIJMDJH-GFCCVEGCSA-N 0 0 207.273 1.964 10 10 BDCERN Nc1ccc(OCCNC(=O)c2ccco2)cc1 ZINC000032102387 181721108 /nfs/dbraw/zinc/72/11/08/181721108.db2.gz GRYJLDKTRODMPE-UHFFFAOYSA-N 0 0 246.266 1.671 10 10 BDCERN Oc1ccc(CNCC(F)(F)F)cc1O ZINC000019512280 183270817 /nfs/dbraw/zinc/27/08/17/183270817.db2.gz LOKZSPJJGCPBOS-UHFFFAOYSA-N 0 0 221.178 1.750 10 10 BDCERN Oc1ccc(Cc2ncc[nH]2)c(F)c1O ZINC000039096704 183272062 /nfs/dbraw/zinc/27/20/62/183272062.db2.gz PVNPXALUYYRBMJ-UHFFFAOYSA-N 0 0 208.192 1.551 10 10 BDCERN c1cc2c(cc1N1CCOCC1)CCCN2 ZINC000032013289 183368926 /nfs/dbraw/zinc/36/89/26/183368926.db2.gz BWFFFYJBRLAKKJ-UHFFFAOYSA-N 0 0 218.300 1.881 10 10 BDCERN c1cc2c(cc1N=NN1CCOCC1)OCCO2 ZINC000255975771 183369632 /nfs/dbraw/zinc/36/96/32/183369632.db2.gz HBOBHEUYWXOTDX-UHFFFAOYSA-N 0 0 249.270 1.789 10 10 BDCERN C[C@@H](O)C(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163180332 384762865 /nfs/dbraw/zinc/76/28/65/384762865.db2.gz OWMKSPHLEUSODM-MRVPVSSYSA-N 0 0 227.279 1.780 10 10 BDCERN CC[C@](C)(O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165168005 385077490 /nfs/dbraw/zinc/07/74/90/385077490.db2.gz HGXBGUPKGOZCKL-LBPRGKRZSA-N 0 0 227.279 1.782 10 10 BDCERN Cc1ncn(-c2ccc(N)cc2)c(=O)c1C ZINC000575602206 385262578 /nfs/dbraw/zinc/26/25/78/385262578.db2.gz VDNFPDQVUBNCGN-UHFFFAOYSA-N 0 0 215.256 1.432 10 10 BDCERN [N-]=[N+]=NC1=C(Cl)C(=O)N(C2CC2)[C@H]1O ZINC000575422181 385262923 /nfs/dbraw/zinc/26/29/23/385262923.db2.gz HHUYSMNDDMJYOI-ZETCQYMHSA-N 0 0 214.612 1.070 10 10 BDCERN Cc1n[nH]c(C)c1S(=O)(=O)[N-][N+]#N ZINC000034669757 385288959 /nfs/dbraw/zinc/28/89/59/385288959.db2.gz IDIKGKAANAICCJ-UHFFFAOYSA-N 0 0 201.211 1.026 10 10 BDCERN [NH3+][C@@H](CO)c1cc(F)cc(Cl)c1[O-] ZINC000072198003 385297949 /nfs/dbraw/zinc/29/79/49/385297949.db2.gz IJZZBTJHPIBENO-ZETCQYMHSA-N 0 0 205.616 1.177 10 10 BDCERN C[C@H]1OCC[C@H]1NC(=O)c1cccc(O)c1O ZINC000126508355 387035632 /nfs/dbraw/zinc/03/56/32/387035632.db2.gz CNUADYGAVWWVED-VXNVDRBHSA-N 0 0 237.255 1.005 10 10 BDCERN COC[C@@H](O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000226618249 387949532 /nfs/dbraw/zinc/94/95/32/387949532.db2.gz NUVBYTQDTBJWOB-JTQLQIEISA-N 0 0 243.278 1.018 10 10 BDCERN CC(C)(O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165167876 388251110 /nfs/dbraw/zinc/25/11/10/388251110.db2.gz UYIZIISSDGMNPP-UHFFFAOYSA-N 0 0 213.252 1.392 10 10 BDCERN Nc1cnc(S[C@H]2CCOC2)s1 ZINC000575454584 388764902 /nfs/dbraw/zinc/76/49/02/388764902.db2.gz XIGQHMJDPOAFGW-YFKPBYRVSA-N 0 0 202.304 1.606 10 10 BDCERN CONCc1ccc2c(c1)CCCN2C ZINC000082932958 132417950 /nfs/dbraw/zinc/41/79/50/132417950.db2.gz OFWRXNLTLXWBKG-UHFFFAOYSA-N 0 0 206.289 1.720 10 10 BDCERN CC(C)S(=O)(=O)N(C)Cc1ccc(N)cc1 ZINC000037657252 167319755 /nfs/dbraw/zinc/31/97/55/167319755.db2.gz LHCWOWRLGIZJOT-UHFFFAOYSA-N 0 0 242.344 1.439 10 10 BDCERN CC(C)Oc1cc(O)ccc1NS(C)(=O)=O ZINC000095710666 167288807 /nfs/dbraw/zinc/28/88/07/167288807.db2.gz GCYXMQLTTMGDNT-UHFFFAOYSA-N 0 0 245.300 1.551 10 10 BDCERN CCNC(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422561 170086087 /nfs/dbraw/zinc/08/60/87/170086087.db2.gz OUJSNWLTJLXDPL-SECBINFHSA-N 0 0 221.304 1.230 10 10 BDCERN CCOC(=O)COCc1ccc(N)cc1 ZINC000019967269 170228850 /nfs/dbraw/zinc/22/88/50/170228850.db2.gz CXVJVLJWWSXTQZ-UHFFFAOYSA-N 0 0 209.245 1.349 10 10 BDCERN CCOC(=O)C[C@H]1CNc2ccccc2N1 ZINC000034453104 170234517 /nfs/dbraw/zinc/23/45/17/170234517.db2.gz RJOAMELXRNIPRB-VIFPVBQESA-N 0 0 220.272 1.846 10 10 BDCERN COc1cnc(-c2ccc(O)c(O)c2)o1 ZINC000040380630 175380633 /nfs/dbraw/zinc/38/06/33/175380633.db2.gz UQOHWJRYPOEITP-UHFFFAOYSA-N 0 0 207.185 1.761 10 10 BDCERN C[C@@H]1CCc2cc(C=O)c(O)c(O)c2O1 ZINC000039096757 176239333 /nfs/dbraw/zinc/23/93/33/176239333.db2.gz SFYLLLGAVDGGFQ-ZCFIWIBFSA-N 0 0 208.213 1.624 10 10 BDCERN C[C@@H]1C[C@H]1NC(=O)CCc1ccc(N)cc1 ZINC000052268519 176442026 /nfs/dbraw/zinc/44/20/26/176442026.db2.gz DMVGBLIFFLLJJU-BXKDBHETSA-N 0 0 218.300 1.726 10 10 BDCERN C[C@@H]1OCC[C@H]1NC(=O)Cc1ccc(N)cc1 ZINC000134235412 591904898 /nfs/dbraw/zinc/90/48/98/591904898.db2.gz WEVJZZTWYIIGIY-JOYOIKCWSA-N 0 0 234.299 1.105 10 10 BDCERN C[C@H](CO)Cn1ccc2cc(N)ccc21 ZINC000161947259 632461715 /nfs/dbraw/zinc/46/17/15/632461715.db2.gz FPDDHQHCDCZFOU-VIFPVBQESA-N 0 0 204.273 1.852 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1COCCO1 ZINC000158729487 641648682 /nfs/dbraw/zinc/64/86/82/641648682.db2.gz YBOKEEFQNNNRIT-SNVBAGLBSA-N 0 0 241.262 1.036 10 10 BDCERN C[C@H]1CC[C@H](C(=O)N(C)Cc2ccccc2O)O1 ZINC000159640394 641692345 /nfs/dbraw/zinc/69/23/45/641692345.db2.gz XTLHTEZGPIJYHK-GXFFZTMASA-N 0 0 249.310 1.918 10 10 BDCERN [O-]c1c(F)cc(F)cc1C[NH2+]CC1CC(O)C1 ZINC000708445625 712194864 /nfs/dbraw/zinc/19/48/64/712194864.db2.gz VIFAMMOPPXTNMH-UHFFFAOYSA-N 0 0 243.253 1.531 10 10 BDCERN Cc1cc(NCc2cc(N)ccc2O)nc(C)n1 ZINC000037756885 178171563 /nfs/dbraw/zinc/17/15/63/178171563.db2.gz SHFIYXXWKVXKRL-UHFFFAOYSA-N 0 0 244.298 1.993 10 10 BDCERN CC[NH+](CC)Cc1c([O-])ccc(C=O)c1O ZINC000014980171 342889922 /nfs/dbraw/zinc/88/99/22/342889922.db2.gz ZWYBOUOVDJXBLZ-UHFFFAOYSA-N 0 0 223.272 1.752 10 10 BDCERN CSc1cc(NS(C)(=O)=O)ccc1O ZINC000095720617 136288939 /nfs/dbraw/zinc/28/89/39/136288939.db2.gz YFRCDXIXEQDGSE-UHFFFAOYSA-N 0 0 233.314 1.486 10 10 BDCERN C[C@H](O)C1CCN(c2ccc(N)cc2)CC1 ZINC000235570109 343795714 /nfs/dbraw/zinc/79/57/14/343795714.db2.gz TUYXPZJVVUMLKC-JTQLQIEISA-N 0 0 220.316 1.866 10 10 BDCERN Nc1ccc(N2C[C@@H]3COC[C@@H]3C2)cc1 ZINC000409425184 343818659 /nfs/dbraw/zinc/81/86/59/343818659.db2.gz FJTXFYGNLHCKNJ-AOOOYVTPSA-N 0 0 204.273 1.351 10 10 BDCERN Oc1cc(O)c(O)c(Br)c1 ZINC000034239657 346233617 /nfs/dbraw/zinc/23/36/17/346233617.db2.gz IIUMHRPPXKKHRA-UHFFFAOYSA-N 0 0 205.007 1.566 10 10 BDCERN NC(=O)c1cccc(N)c1NC1CCC1 ZINC000164086280 346590549 /nfs/dbraw/zinc/59/05/49/346590549.db2.gz ARJZEYXNJJJKMN-UHFFFAOYSA-N 0 0 205.261 1.332 10 10 BDCERN COc1cc(O)c(O)c(OC)c1OC ZINC000039096142 187426477 /nfs/dbraw/zinc/42/64/77/187426477.db2.gz AJJOTRZNXDLQAH-UHFFFAOYSA-N 0 0 200.190 1.124 10 10 BDCERN Cc1nc(CCc2ccc(N)cc2)n[nH]1 ZINC000082531761 179834082 /nfs/dbraw/zinc/83/40/82/179834082.db2.gz BUSNKIWXIJLPRR-UHFFFAOYSA-N 0 0 202.261 1.481 10 10 BDCERN Cc1nc([C@@H](N)c2ccc(N(C)C)cc2)no1 ZINC000036762221 180040433 /nfs/dbraw/zinc/04/04/33/180040433.db2.gz AUWSJZFJXUHQDW-NSHDSACASA-N 0 0 232.287 1.492 10 10 BDCERN Cc1nccc(CNCc2ccc(O)c(O)c2)n1 ZINC000037997781 188116343 /nfs/dbraw/zinc/11/63/43/188116343.db2.gz FDPQWDPIFMACLB-UHFFFAOYSA-N 0 0 245.282 1.486 10 10 BDCERN C[C@H]1C(=O)c2ccccc2C(=O)[C@@]1(C)O ZINC000584657244 358308790 /nfs/dbraw/zinc/30/87/90/358308790.db2.gz HBHCPYDQQXSFOE-MADCSZMMSA-N 0 0 204.225 1.453 10 10 BDCERN COc1cc2oc(=O)cc(C)c2c(O)c1O ZINC000584636649 358321597 /nfs/dbraw/zinc/32/15/97/358321597.db2.gz UOQJVNNSGTTYCX-UHFFFAOYSA-N 0 0 222.196 1.521 10 10 BDCERN CC(C)(C)OC(=O)[C@@H](O)Cc1ccc(N)cc1 ZINC000199819172 368404092 /nfs/dbraw/zinc/40/40/92/368404092.db2.gz ICBRBCYZLWBRJK-NSHDSACASA-N 0 0 237.299 1.514 10 10 BDCERN Nc1ccc(-n2nc(Cl)ccc2=O)cc1 ZINC000082289731 181697821 /nfs/dbraw/zinc/69/78/21/181697821.db2.gz UYPBGIYBIYHTNN-UHFFFAOYSA-N 0 0 221.647 1.468 10 10 BDCERN Nc1ccc(CC(=O)OC(F)F)cc1 ZINC000041047976 181704694 /nfs/dbraw/zinc/70/46/94/181704694.db2.gz YKFWFIRAAGYTJV-UHFFFAOYSA-N 0 0 201.172 1.577 10 10 BDCERN Nc1cnc(Sc2nccs2)nc1 ZINC000040676445 373592941 /nfs/dbraw/zinc/59/29/41/373592941.db2.gz SMCFOCGMEYPOAN-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN CCCCNC(=O)c1ccc(O)c(O)c1 ZINC000033877735 168862853 /nfs/dbraw/zinc/86/28/53/168862853.db2.gz BCJUFWUOCJPSSX-UHFFFAOYSA-N 0 0 209.245 1.628 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCCC[C@H]1O ZINC000158753838 183254729 /nfs/dbraw/zinc/25/47/29/183254729.db2.gz UYAHQHCWOXTWIR-NWDGAFQWSA-N 0 0 239.290 1.924 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCCC[C@@H]1O ZINC000158753378 183254888 /nfs/dbraw/zinc/25/48/88/183254888.db2.gz UYAHQHCWOXTWIR-NEPJUHHUSA-N 0 0 239.290 1.924 10 10 BDCERN CC1(C)[C@H]2CC[C@]1(Br)C(=O)C2=O ZINC000101022687 168010166 /nfs/dbraw/zinc/01/01/66/168010166.db2.gz GMKNYAFHSAMAFC-CDUCUWFYSA-N 0 0 231.089 1.708 10 10 BDCERN CC[C@H](O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000163178864 384761532 /nfs/dbraw/zinc/76/15/32/384761532.db2.gz MDXUZQXWOHTCRO-JTQLQIEISA-N 0 0 227.279 1.782 10 10 BDCERN [NH3+][C@@H](CCF)c1cc([N+](=O)[O-])ccc1[O-] ZINC000575439314 387123293 /nfs/dbraw/zinc/12/32/93/387123293.db2.gz RHPGEMGJYSMJCM-QMMMGPOBSA-N 0 0 214.196 1.660 10 10 BDCERN C[C@@H]1CC(=O)O[C@@H]1c1cccc(O)c1O ZINC000013460101 387402082 /nfs/dbraw/zinc/40/20/82/387402082.db2.gz CJKVFSFPOCGPBQ-KBUNVGBDSA-N 0 0 208.213 1.722 10 10 BDCERN Cc1cc(C)c(O)c(C[NH2+]CCC(=O)[O-])c1 ZINC000032171211 177866789 /nfs/dbraw/zinc/86/67/89/177866789.db2.gz IEKAZYAHOKRIPP-UHFFFAOYSA-N 0 0 223.272 1.573 10 10 BDCERN CC1(O)CCN(c2ccc(N)cc2)CC1 ZINC000088022424 132201162 /nfs/dbraw/zinc/20/11/62/132201162.db2.gz JZZHRLBFDMHDPJ-UHFFFAOYSA-N 0 0 206.289 1.620 10 10 BDCERN C[C@H]1CN(c2ccc3c(c2)OCCO3)CCC1=O ZINC000049693547 132356418 /nfs/dbraw/zinc/35/64/18/132356418.db2.gz DBEKXRFBZIRQFD-JTQLQIEISA-N 0 0 247.294 1.873 10 10 BDCERN c1cc2c(cc1N1CCOCC1)NCCO2 ZINC000049817870 132358150 /nfs/dbraw/zinc/35/81/50/132358150.db2.gz GNZVCCDEEWCUJU-UHFFFAOYSA-N 0 0 220.272 1.328 10 10 BDCERN CCN1CCNc2cc(OC)c(OC)cc21 ZINC000057923443 132366805 /nfs/dbraw/zinc/36/68/05/132366805.db2.gz HHOUUTRRLYJOFC-UHFFFAOYSA-N 0 0 222.288 1.956 10 10 BDCERN Cc1nnc(NCCc2ccc(N)cc2)nc1C ZINC000165361012 133653709 /nfs/dbraw/zinc/65/37/09/133653709.db2.gz KSEBYZLJYSEWIW-UHFFFAOYSA-N 0 0 243.314 1.725 10 10 BDCERN CC(C)S(=O)(=O)CCOc1ccc(N)cc1 ZINC000037687154 167318211 /nfs/dbraw/zinc/31/82/11/167318211.db2.gz NHLQNWVVCMEVQN-UHFFFAOYSA-N 0 0 243.328 1.471 10 10 BDCERN CN(C(=O)c1cc[nH]n1)c1ccc(N)cc1 ZINC000062775224 172338638 /nfs/dbraw/zinc/33/86/38/172338638.db2.gz FQZYSJFIROLOHE-UHFFFAOYSA-N 0 0 216.244 1.269 10 10 BDCERN COCCO[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019394655 174365619 /nfs/dbraw/zinc/36/56/19/174365619.db2.gz UYPFQTRJIRRCMY-VIFPVBQESA-N 0 0 238.287 1.259 10 10 BDCERN C[C@@H]1CC(=O)N(CCOc2ccc(N)cc2)C1 ZINC000062815835 176048767 /nfs/dbraw/zinc/04/87/67/176048767.db2.gz MBGDJLUUHOWPIH-SNVBAGLBSA-N 0 0 234.299 1.516 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(N(C)C)cc1 ZINC000075958890 176401590 /nfs/dbraw/zinc/40/15/90/176401590.db2.gz QJDGBQMRYRJHEJ-MFKMUULPSA-N 0 0 247.342 1.960 10 10 BDCERN C[C@H]1COCCN1Cc1ccc(N)cc1 ZINC000035773406 177291895 /nfs/dbraw/zinc/29/18/95/177291895.db2.gz FCZVBLGUSQYADG-JTQLQIEISA-N 0 0 206.289 1.490 10 10 BDCERN C[C@H]1C[C@@H]1NC(=O)CCc1ccc(N)cc1 ZINC000052268516 177346351 /nfs/dbraw/zinc/34/63/51/177346351.db2.gz DMVGBLIFFLLJJU-CABZTGNLSA-N 0 0 218.300 1.726 10 10 BDCERN Cc1cc(-c2cccnc2)cc(=O)n1C ZINC000536949396 323950809 /nfs/dbraw/zinc/95/08/09/323950809.db2.gz ANQLIRRRBYWTMW-UHFFFAOYSA-N 0 0 200.241 1.756 10 10 BDCERN COC(=O)Cc1cc(N(C)C)ccc1[N+](=O)[O-] ZINC000669371093 583944373 /nfs/dbraw/zinc/94/43/73/583944373.db2.gz CCDGZYHFLOMVAJ-UHFFFAOYSA-N 0 0 238.243 1.376 10 10 BDCERN CC[S@@](=O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000163173756 636129484 /nfs/dbraw/zinc/12/94/84/636129484.db2.gz LMDCJIMIKPURIB-INIZCTEOSA-N 0 0 245.319 1.390 10 10 BDCERN CC(C)(CO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165173559 640545115 /nfs/dbraw/zinc/54/51/15/640545115.db2.gz YKFRLWFYLWKFBM-UHFFFAOYSA-N 0 0 227.279 1.639 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1C[C@@H](O)C1 ZINC000720955448 711687227 /nfs/dbraw/zinc/68/72/27/711687227.db2.gz APKKSHNUMYGVLS-WAAGHKOSSA-N 0 0 225.263 1.392 10 10 BDCERN C[C@H]1OCC[C@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708443612 712194684 /nfs/dbraw/zinc/19/46/84/712194684.db2.gz QECLQACBJUAKBB-RDDDGLTNSA-N 0 0 243.253 1.937 10 10 BDCERN COCC1CC(NC(=O)Cc2ccc(N)cc2)C1 ZINC000713986952 712476668 /nfs/dbraw/zinc/47/66/68/712476668.db2.gz WYFFOOIXEJQENH-UHFFFAOYSA-N 0 0 248.326 1.353 10 10 BDCERN CCc1cccc(C[NH2+][C@@H](C)C(=O)[O-])c1O ZINC000691468369 954683899 /nfs/dbraw/zinc/68/38/99/954683899.db2.gz VKCRWDOWRBKMHB-QMMMGPOBSA-N 0 0 223.272 1.517 10 10 BDCERN Cc1cc(NC(=O)Nc2ccc(N)cc2)n(C)n1 ZINC000035407967 178142511 /nfs/dbraw/zinc/14/25/11/178142511.db2.gz XCQQRZJZAJCYGO-UHFFFAOYSA-N 0 0 245.286 1.955 10 10 BDCERN O=[N+]([O-])c1cc(F)c([O-])c([C@@H]2CCC[NH2+]2)c1 ZINC000072202403 343071493 /nfs/dbraw/zinc/07/14/93/343071493.db2.gz RNDQADMVLRFTMQ-VIFPVBQESA-N 0 0 226.207 1.864 10 10 BDCERN O=[N+]([O-])c1cc(F)cc([C@@H]2CCC[NH2+]2)c1[O-] ZINC000072202397 343071748 /nfs/dbraw/zinc/07/17/48/343071748.db2.gz MHLKPAKJFJUQNV-QMMMGPOBSA-N 0 0 226.207 1.864 10 10 BDCERN c1c[nH]c([C@H]2CNc3ccccc3N2)n1 ZINC000616679436 343535426 /nfs/dbraw/zinc/53/54/26/343535426.db2.gz FRGCKZIZWGLDBS-SNVBAGLBSA-N 0 0 200.245 1.988 10 10 BDCERN CO[C@@H]1CN(c2ccc(N)cc2)C[C@H]1OC ZINC000234987261 343795065 /nfs/dbraw/zinc/79/50/65/343795065.db2.gz UQPBKPAXHRNTNW-VXGBXAGGSA-N 0 0 222.288 1.119 10 10 BDCERN C[C@@H](O)C1CCN(c2ccc(N)cc2)CC1 ZINC000235348881 343795722 /nfs/dbraw/zinc/79/57/22/343795722.db2.gz TUYXPZJVVUMLKC-SNVBAGLBSA-N 0 0 220.316 1.866 10 10 BDCERN Nc1ccc(N2C[C@@H]3CCC[C@@]3(CO)C2)cc1 ZINC000409432342 343826005 /nfs/dbraw/zinc/82/60/05/343826005.db2.gz LDJJQSPCVCVCAF-FZMZJTMJSA-N 0 0 232.327 1.868 10 10 BDCERN Cc1ncc(S(=O)(=O)[N-][N+]#N)s1 ZINC000235833060 345944215 /nfs/dbraw/zinc/94/42/15/345944215.db2.gz PJTUZTOHCOZPPS-UHFFFAOYSA-N 0 0 204.236 1.451 10 10 BDCERN Cc1nn(C)c(Sc2nccs2)c1N ZINC000040676489 180362074 /nfs/dbraw/zinc/36/20/74/180362074.db2.gz DEKKZDUGCLJQKK-UHFFFAOYSA-N 0 0 226.330 1.918 10 10 BDCERN [NH3+]Cc1c([O-])cc(F)cc1Br ZINC000307630647 353088411 /nfs/dbraw/zinc/08/84/11/353088411.db2.gz WYBBUDAIAOHJHG-UHFFFAOYSA-N 0 0 220.041 1.753 10 10 BDCERN Cn1ccnc1C(=O)Cc1ccc(N)cc1 ZINC000040174737 188082487 /nfs/dbraw/zinc/08/24/87/188082487.db2.gz DOMNHEANMBBBGQ-UHFFFAOYSA-N 0 0 215.256 1.428 10 10 BDCERN CCN(C)c1ccc2c(c1)NC(=O)[C@H]2[NH3+] ZINC000036194509 188103775 /nfs/dbraw/zinc/10/37/75/188103775.db2.gz CLLSTOVGJQWXAC-JTQLQIEISA-N 0 0 205.261 1.095 10 10 BDCERN Cn1ccnc1CCNc1ccc(N)cc1 ZINC000045118319 188123833 /nfs/dbraw/zinc/12/38/33/188123833.db2.gz GABXFLOOPPYLHK-UHFFFAOYSA-N 0 0 216.288 1.657 10 10 BDCERN [N-]=[N+]=NCCCSc1nc(N)cc(=O)[nH]1 ZINC000042416471 188151091 /nfs/dbraw/zinc/15/10/91/188151091.db2.gz ZBWZXQILDCRHHD-UHFFFAOYSA-N 0 0 226.265 1.145 10 10 BDCERN CC1=NNC(=O)/C1=C/c1ccccc1N ZINC000105607399 188215713 /nfs/dbraw/zinc/21/57/13/188215713.db2.gz YADNHFRVHMUAMA-RMKNXTFCSA-N 0 0 201.229 1.158 10 10 BDCERN O=C(c1cc(O)c(O)cc1O)N1CCCC1 ZINC000584647142 358331538 /nfs/dbraw/zinc/33/15/38/358331538.db2.gz IZLBHQZSLYQODQ-UHFFFAOYSA-N 0 0 223.228 1.039 10 10 BDCERN C[C@@H](NC(N)=[NH2+])c1cc(Cl)ccc1O ZINC000306591108 360505091 /nfs/dbraw/zinc/50/50/91/360505091.db2.gz VJDHQKZVLFQGBV-RXMQYKEDSA-N 0 0 213.668 1.590 10 10 BDCERN CC(C)(C)OC(=O)[C@H](O)Cc1ccc(N)cc1 ZINC000199819145 368405292 /nfs/dbraw/zinc/40/52/92/368405292.db2.gz ICBRBCYZLWBRJK-LLVKDONJSA-N 0 0 237.299 1.514 10 10 BDCERN Nc1ccc(COCC(=O)NC2CC2)cc1 ZINC000019967284 181707314 /nfs/dbraw/zinc/70/73/14/181707314.db2.gz KKSSNTVKOBWIPW-UHFFFAOYSA-N 0 0 220.272 1.064 10 10 BDCERN Nc1ccc(COCC(=O)N2CCCCC2)cc1 ZINC000019967352 181707327 /nfs/dbraw/zinc/70/73/27/181707327.db2.gz BAGBYQJBUAEQJZ-UHFFFAOYSA-N 0 0 248.326 1.798 10 10 BDCERN Nc1ccc(Cn2nc3ccccn3c2=O)cc1 ZINC000019400505 181710974 /nfs/dbraw/zinc/71/09/74/181710974.db2.gz QHVSPPNEIRIEQD-UHFFFAOYSA-N 0 0 240.266 1.127 10 10 BDCERN O=C1c2cccnc2C(=O)c2cccnc21 ZINC000028363960 182847030 /nfs/dbraw/zinc/84/70/30/182847030.db2.gz HILDJXJQSAPDCR-UHFFFAOYSA-N 0 0 210.192 1.252 10 10 BDCERN O=c1c(O)c(O)cc2ccccc(O)c1-2 ZINC000039096366 183002451 /nfs/dbraw/zinc/00/24/51/183002451.db2.gz LGDZEJYTMDXUFS-UHFFFAOYSA-N 0 0 204.181 1.317 10 10 BDCERN ONCc1cc(Br)ccc1O ZINC000082987085 183173154 /nfs/dbraw/zinc/17/31/54/183173154.db2.gz MAOZAAJEGTULAA-UHFFFAOYSA-N 0 0 218.050 1.634 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CC[C@H](O)CC1 ZINC000252760640 183255022 /nfs/dbraw/zinc/25/50/22/183255022.db2.gz GJIOBIKGHJGBRZ-XYPYZODXSA-N 0 0 239.290 1.924 10 10 BDCERN Oc1cccc(CNCc2cc[nH]n2)c1O ZINC000041049449 183291768 /nfs/dbraw/zinc/29/17/68/183291768.db2.gz WYAHVZPVXBLNFV-UHFFFAOYSA-N 0 0 219.244 1.111 10 10 BDCERN CCCn1nnnc1COc1ccc(N)cc1 ZINC000038055544 169629014 /nfs/dbraw/zinc/62/90/14/169629014.db2.gz GDGVGSLPWMUTDI-UHFFFAOYSA-N 0 0 233.275 1.244 10 10 BDCERN [NH3+][C@H](CO)c1cc(F)cc(Cl)c1[O-] ZINC000072198002 385296449 /nfs/dbraw/zinc/29/64/49/385296449.db2.gz IJZZBTJHPIBENO-SSDOTTSWSA-N 0 0 205.616 1.177 10 10 BDCERN CN(C)c1ccc(OC(F)(F)F)c(C(N)=O)c1 ZINC000575397115 386999027 /nfs/dbraw/zinc/99/90/27/386999027.db2.gz QSDZPHVQRZJSPZ-UHFFFAOYSA-N 0 0 248.204 1.750 10 10 BDCERN C[C@@H]1OCC[C@H]1NC(=O)c1cccc(O)c1O ZINC000126508597 387036581 /nfs/dbraw/zinc/03/65/81/387036581.db2.gz CNUADYGAVWWVED-IONNQARKSA-N 0 0 237.255 1.005 10 10 BDCERN [NH3+]Cc1ccc(N2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000575434290 387058052 /nfs/dbraw/zinc/05/80/52/387058052.db2.gz KYGRYCXOHOQYKK-LLVKDONJSA-N 0 0 234.299 1.446 10 10 BDCERN O=C1CCN(c2ccc3c(c2)OCCO3)CC1 ZINC000019518643 132326047 /nfs/dbraw/zinc/32/60/47/132326047.db2.gz YVVARDOVOUZQCJ-UHFFFAOYSA-N 0 0 233.267 1.627 10 10 BDCERN C[C@@H]1CO[C@@H](C)CN1c1ccc(N)cc1 ZINC000035783767 132339701 /nfs/dbraw/zinc/33/97/01/132339701.db2.gz HNTGDHIINTWFDB-ZJUUUORDSA-N 0 0 206.289 1.882 10 10 BDCERN CN1CCc2cc(CNCc3ncc[nH]3)ccc21 ZINC000080604177 135382870 /nfs/dbraw/zinc/38/28/70/135382870.db2.gz FVYYXRUWSVCBIX-UHFFFAOYSA-N 0 0 242.326 1.692 10 10 BDCERN CC(C)S(=O)(=O)CCc1ccc(N)cc1 ZINC000037687106 167318617 /nfs/dbraw/zinc/31/86/17/167318617.db2.gz UKSMGYBQQDUZPZ-UHFFFAOYSA-N 0 0 227.329 1.635 10 10 BDCERN CCOC(=O)CNCc1cc(F)ccc1O ZINC000083355207 170225452 /nfs/dbraw/zinc/22/54/52/170225452.db2.gz PVKLDMBBGBUACS-UHFFFAOYSA-N 0 0 227.235 1.184 10 10 BDCERN CCOC(=O)CNCc1cccc(OC)c1O ZINC000037563566 170225632 /nfs/dbraw/zinc/22/56/32/170225632.db2.gz JRHKLAXBYVMBPQ-UHFFFAOYSA-N 0 0 239.271 1.054 10 10 BDCERN CCOC(=O)[C@H](C)Nc1ccc(N)cc1 ZINC000049371598 170269142 /nfs/dbraw/zinc/26/91/42/170269142.db2.gz LDPLYWKIKCRYSJ-QMMMGPOBSA-N 0 0 208.261 1.632 10 10 BDCERN CC[C@H](C)NC(=O)CCOc1ccc(N)cc1 ZINC000040292261 171323456 /nfs/dbraw/zinc/32/34/56/171323456.db2.gz DDRJQTMUULRVNA-JTQLQIEISA-N 0 0 236.315 1.952 10 10 BDCERN CC[C@H]1NC(=O)N(c2ccc(N)cc2)C1=O ZINC000037460252 171681611 /nfs/dbraw/zinc/68/16/11/171681611.db2.gz ZPRUFZSAGJJQBF-SECBINFHSA-N 0 0 219.244 1.104 10 10 BDCERN CN1CCO[C@H](c2ccc(O)c(O)c2)C1 ZINC000039096924 173108989 /nfs/dbraw/zinc/10/89/89/173108989.db2.gz IOWVGBMUHBTJHU-NSHDSACASA-N 0 0 209.245 1.101 10 10 BDCERN CNC(=O)[C@H](C)[NH2+]Cc1cccc(Cl)c1[O-] ZINC000162829111 173302780 /nfs/dbraw/zinc/30/27/80/173302780.db2.gz DSEUMZRQWPRJLS-ZETCQYMHSA-N 0 0 242.706 1.270 10 10 BDCERN COc1ccc(Nc2ccc(N)cn2)cn1 ZINC000007276151 175156241 /nfs/dbraw/zinc/15/62/41/175156241.db2.gz QTEMVJVKCFIXDC-UHFFFAOYSA-N 0 0 216.244 1.811 10 10 BDCERN COc1ccc(O)c(CNc2nncs2)c1 ZINC000083364667 175158550 /nfs/dbraw/zinc/15/85/50/175158550.db2.gz BLQFEDDWDUVENL-UHFFFAOYSA-N 0 0 237.284 1.864 10 10 BDCERN C[C@@H]1CC(=O)N(c2ccc(N)cc2Cl)C1=O ZINC000038051776 176048933 /nfs/dbraw/zinc/04/89/33/176048933.db2.gz HGBZBKOXLFGMAS-ZCFIWIBFSA-N 0 0 238.674 1.822 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000180746688 176399062 /nfs/dbraw/zinc/39/90/62/176399062.db2.gz XGZVJDKBGGVPOG-VYODUFISSA-N 0 0 233.267 1.636 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)CCOc1ccc(N)cc1 ZINC000052268676 176399832 /nfs/dbraw/zinc/39/98/32/176399832.db2.gz QTMJURMVARXUMA-SKDRFNHKSA-N 0 0 234.299 1.562 10 10 BDCERN C[C@H]1CN(C(=O)Nc2ccc(N)cc2)CCO1 ZINC000035407556 177221087 /nfs/dbraw/zinc/22/10/87/177221087.db2.gz OIOSKOMRBJRDJO-VIFPVBQESA-N 0 0 235.287 1.521 10 10 BDCERN C[C@H]1C[C@@H]1NC(=O)COc1ccc(N)cc1 ZINC000052268620 177346143 /nfs/dbraw/zinc/34/61/43/177346143.db2.gz SGZGSYJNUBFGHJ-KWQFWETISA-N 0 0 220.272 1.172 10 10 BDCERN C[C@H]1OCC[C@H]1NC(=O)Cc1ccc(N)cc1 ZINC000134235391 591904134 /nfs/dbraw/zinc/90/41/34/591904134.db2.gz WEVJZZTWYIIGIY-BXKDBHETSA-N 0 0 234.299 1.105 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCOC1 ZINC000165153931 640539748 /nfs/dbraw/zinc/53/97/48/640539748.db2.gz SSEJAODCAQIUBS-SECBINFHSA-N 0 0 225.263 1.657 10 10 BDCERN Cn1cc(NCc2cccc(F)c2O)cn1 ZINC000165149869 640542138 /nfs/dbraw/zinc/54/21/38/640542138.db2.gz HZHSKPPDRSPFPB-UHFFFAOYSA-N 0 0 221.235 1.877 10 10 BDCERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2ccccc2O)O1 ZINC000159640266 641690485 /nfs/dbraw/zinc/69/04/85/641690485.db2.gz XTLHTEZGPIJYHK-ZWNOBZJWSA-N 0 0 249.310 1.918 10 10 BDCERN O=C(c1cccc(O)c1O)N1C[C@@H]2CCC[C@H]21 ZINC000706841396 712157756 /nfs/dbraw/zinc/15/77/56/712157756.db2.gz UGBQSENQKGVHID-WCBMZHEXSA-N 0 0 233.267 1.722 10 10 BDCERN Nc1ccc(CC(=O)N[C@H]2CCC[C@@H](O)C2)cc1 ZINC000037001015 712528871 /nfs/dbraw/zinc/52/88/71/712528871.db2.gz OPUWCTXYEVWSPX-QWHCGFSZSA-N 0 0 248.326 1.231 10 10 BDCERN OC[C@@H](NO)c1c(O)ccc2ccccc21 ZINC000309182618 342904411 /nfs/dbraw/zinc/90/44/11/342904411.db2.gz FUCVOHNHWBXOPD-SNVBAGLBSA-N 0 0 219.240 1.558 10 10 BDCERN Nc1ccc(O[C@@H]2CCCC[C@@H]2O)cc1 ZINC000038055881 343368441 /nfs/dbraw/zinc/36/84/41/343368441.db2.gz JHMFYABGGPNZRG-NWDGAFQWSA-N 0 0 207.273 1.951 10 10 BDCERN OC[C@H](NO)c1c(O)ccc2ccccc21 ZINC000309498178 343621116 /nfs/dbraw/zinc/62/11/16/343621116.db2.gz FUCVOHNHWBXOPD-JTQLQIEISA-N 0 0 219.240 1.558 10 10 BDCERN CNc1cc(C)nc(Nc2ccc(N)cc2)n1 ZINC000409426871 343799623 /nfs/dbraw/zinc/79/96/23/343799623.db2.gz GYPQWGGWMQQZLW-UHFFFAOYSA-N 0 0 229.287 1.574 10 10 BDCERN Nc1ccc(N2C[C@H]3COC[C@@H]3C2)cc1 ZINC000409425186 343818744 /nfs/dbraw/zinc/81/87/44/343818744.db2.gz FJTXFYGNLHCKNJ-UWVGGRQHSA-N 0 0 204.273 1.351 10 10 BDCERN [NH3+]Cc1cc(F)cc(Br)c1[O-] ZINC000215752723 349919838 /nfs/dbraw/zinc/91/98/38/349919838.db2.gz VCBGCPJBCURNHA-UHFFFAOYSA-N 0 0 220.041 1.753 10 10 BDCERN Cc1cccc(=O)n1Cc1ccc(N)cc1 ZINC000033513318 179003424 /nfs/dbraw/zinc/00/34/24/179003424.db2.gz NCHPWIBNOPQNGD-UHFFFAOYSA-N 0 0 214.268 1.787 10 10 BDCERN Cc1nccc(NCCOc2ccc(N)cc2)n1 ZINC000054937027 180199341 /nfs/dbraw/zinc/19/93/41/180199341.db2.gz BTLWOKSPLIRWEC-UHFFFAOYSA-N 0 0 244.298 1.858 10 10 BDCERN COc1cc(N(C)C)c([N+](=O)[O-])cc1OC ZINC000032254948 350420224 /nfs/dbraw/zinc/42/02/24/350420224.db2.gz AMYFJTSQPYLQAN-UHFFFAOYSA-N 0 0 226.232 1.678 10 10 BDCERN [NH3+]CC[C@@H]([NH3+])c1c([O-])c(F)ccc1Cl ZINC000307404790 352579831 /nfs/dbraw/zinc/57/98/31/352579831.db2.gz FPZAJCSPJQLLSS-SSDOTTSWSA-N 0 0 218.659 1.533 10 10 BDCERN OC1(O)C=CCC=C1N=Nc1ccccc1 ZINC000585658201 538805059 /nfs/dbraw/zinc/80/50/59/538805059.db2.gz LCPSMTHKOUZQIL-LLVKDONJSA-N 0 0 216.240 1.946 10 10 BDCERN COC(=O)N(C)Cc1cc(OC)ccc1O ZINC000584606555 358266164 /nfs/dbraw/zinc/26/61/64/358266164.db2.gz BZFLFXVADHROMR-UHFFFAOYSA-N 0 0 225.244 1.599 10 10 BDCERN Nc1ccc(O[C@H]2CCCC[C@H]2O)cc1 ZINC000038055884 181722815 /nfs/dbraw/zinc/72/28/15/181722815.db2.gz JHMFYABGGPNZRG-NEPJUHHUSA-N 0 0 207.273 1.951 10 10 BDCERN OC[C@@H](NO)c1cc(Cl)ccc1O ZINC000306691754 372056931 /nfs/dbraw/zinc/05/69/31/372056931.db2.gz QOJSXKCXUJBABB-SSDOTTSWSA-N 0 0 203.625 1.058 10 10 BDCERN Nc1ccc(N2CCCC3(C2)OCCO3)cc1 ZINC000133631969 372083877 /nfs/dbraw/zinc/08/38/77/372083877.db2.gz JCIGVTRAYUMIAJ-UHFFFAOYSA-N 0 0 234.299 1.612 10 10 BDCERN COC(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C ZINC000008236788 372529484 /nfs/dbraw/zinc/52/94/84/372529484.db2.gz OACVIWPJTMMJOX-NWDGAFQWSA-N 0 0 224.256 1.124 10 10 BDCERN CCCN(CC(=O)NC1CC1)c1ccc(N)cc1 ZINC000063116063 169096405 /nfs/dbraw/zinc/09/64/05/169096405.db2.gz NBJXIHFVNYJFDG-UHFFFAOYSA-N 0 0 247.342 1.764 10 10 BDCERN Oc1ccc(CNc2cnns2)c(O)c1O ZINC000083366797 183272325 /nfs/dbraw/zinc/27/23/25/183272325.db2.gz HUHXVFKRWIPKCZ-UHFFFAOYSA-N 0 0 239.256 1.267 10 10 BDCERN Oc1ccc([C@H](O)C(F)(F)F)cc1O ZINC000039096723 183277788 /nfs/dbraw/zinc/27/77/88/183277788.db2.gz WRQNPFOMQOZKLK-ZETCQYMHSA-N 0 0 208.135 1.694 10 10 BDCERN CCCOCCC(=O)NCc1ccc(N)cc1 ZINC000054434063 169308506 /nfs/dbraw/zinc/30/85/06/169308506.db2.gz YCMNRDWVYQGIIQ-UHFFFAOYSA-N 0 0 236.315 1.702 10 10 BDCERN c1cc(N2CC[NH2+]CC2)cc2c1OCC2 ZINC000082928302 384726075 /nfs/dbraw/zinc/72/60/75/384726075.db2.gz DVVCESKEEKGQDK-UHFFFAOYSA-N 0 0 204.273 1.031 10 10 BDCERN C[C@H](CCCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165172865 385077697 /nfs/dbraw/zinc/07/76/97/385077697.db2.gz SUXVONNJNDDPDJ-SECBINFHSA-N 0 0 227.279 1.782 10 10 BDCERN C[C@@H]1OCC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000165175834 385078689 /nfs/dbraw/zinc/07/86/89/385078689.db2.gz HYPGTOOBOHBXKF-GZMMTYOYSA-N 0 0 225.263 1.798 10 10 BDCERN CCCN1C(=O)C(Cl)=C(N=[N+]=[N-])[C@H]1O ZINC000575422199 387032890 /nfs/dbraw/zinc/03/28/90/387032890.db2.gz HPVIKJQVLAJKJZ-SSDOTTSWSA-N 0 0 216.628 1.318 10 10 BDCERN [NH3+][C@@H](CCF)c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000575439535 387124636 /nfs/dbraw/zinc/12/46/36/387124636.db2.gz FFVICTSJFIFVOB-LURJTMIESA-N 0 0 230.195 1.365 10 10 BDCERN CC(C)(CO)Sc1ncc(N)s1 ZINC000306564001 387379998 /nfs/dbraw/zinc/37/99/98/387379998.db2.gz WDNLIHDOGYBAPM-UHFFFAOYSA-N 0 0 204.320 1.588 10 10 BDCERN CN1CCC([NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000083366102 388049150 /nfs/dbraw/zinc/04/91/50/388049150.db2.gz QYEQVZBRXRNYCD-UHFFFAOYSA-N 0 0 238.306 1.715 10 10 BDCERN CCOC(=O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000083369141 170209168 /nfs/dbraw/zinc/20/91/68/170209168.db2.gz AMWHVPCHXPPJRW-UHFFFAOYSA-N 0 0 241.262 1.574 10 10 BDCERN CCOc1ccc(N2CC[C@H](CO)C2)cc1 ZINC000011892969 170549930 /nfs/dbraw/zinc/54/99/30/170549930.db2.gz AMTCGNHXSJOQJP-NSHDSACASA-N 0 0 221.300 1.904 10 10 BDCERN CC[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CCO1 ZINC000036768856 171065400 /nfs/dbraw/zinc/06/54/00/171065400.db2.gz WDBYOYBQUGGIEJ-CYBMUJFWSA-N 0 0 248.326 1.449 10 10 BDCERN CCc1nn2c(nc(CN=[N+]=[N-])cc2=O)s1 ZINC000042391221 172045467 /nfs/dbraw/zinc/04/54/67/172045467.db2.gz KEBRAIDWQXDMLQ-UHFFFAOYSA-N 0 0 236.260 1.524 10 10 BDCERN CCn1ccnc(NCc2ccc(N)cc2)c1=O ZINC000061768542 172212476 /nfs/dbraw/zinc/21/24/76/172212476.db2.gz LBVYERGHEHQEMN-UHFFFAOYSA-N 0 0 244.298 1.458 10 10 BDCERN CN(C(=O)c1ccon1)c1ccc(N)cc1 ZINC000044584681 172345401 /nfs/dbraw/zinc/34/54/01/172345401.db2.gz QJZFJLYKOJBGQH-UHFFFAOYSA-N 0 0 217.228 1.533 10 10 BDCERN COc1cc(Oc2ccc(N)cc2)nc(OC)n1 ZINC000020444304 175013169 /nfs/dbraw/zinc/01/31/69/175013169.db2.gz IOIWFSJROZYZHG-UHFFFAOYSA-N 0 0 247.254 1.868 10 10 BDCERN COc1ccc(N2CC[C@H](CO)C2)c(OC)c1 ZINC000011892998 175139320 /nfs/dbraw/zinc/13/93/20/175139320.db2.gz MYUANCSNZJPAGT-JTQLQIEISA-N 0 0 237.299 1.522 10 10 BDCERN COc1cccc2c1C(=O)c1ccncc1C2=O ZINC000001608066 175301223 /nfs/dbraw/zinc/30/12/23/175301223.db2.gz FGDBFSBWSLEHLQ-UHFFFAOYSA-N 0 0 239.230 1.866 10 10 BDCERN C[C@H]1CC[C@@H](C(=O)NCc2ccccc2O)O1 ZINC000127829283 590794356 /nfs/dbraw/zinc/79/43/56/590794356.db2.gz NEZHNSGSMXQBNT-CABZTGNLSA-N 0 0 235.283 1.576 10 10 BDCERN Cc1nnc(Cc2ccc(N)cc2)n1C ZINC000042013817 631352159 /nfs/dbraw/zinc/35/21/59/631352159.db2.gz CPJMMONFMQDGRM-UHFFFAOYSA-N 0 0 202.261 1.297 10 10 BDCERN CC[S@](=O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000163173858 633050452 /nfs/dbraw/zinc/05/04/52/633050452.db2.gz LMDCJIMIKPURIB-MRXNPFEDSA-N 0 0 245.319 1.390 10 10 BDCERN CC(C)OC[C@@H](O)CN(C)c1ccc(N)cc1 ZINC000702127441 712039415 /nfs/dbraw/zinc/03/94/15/712039415.db2.gz QKWFDWMKAJZJNH-ZDUSSCGKSA-N 0 0 238.331 1.491 10 10 BDCERN C[C@@H]1CN(C(=O)Nc2ccc(N)cc2)C[C@H]1CO ZINC000709474367 712222421 /nfs/dbraw/zinc/22/24/21/712222421.db2.gz BNWZWDQFOQGBQY-ZJUUUORDSA-N 0 0 249.314 1.361 10 10 BDCERN Cc1cc(N2C(=O)C[C@@H](C)C2=O)ccc1N ZINC000104845495 178111382 /nfs/dbraw/zinc/11/13/82/178111382.db2.gz QUHAGUJSPFYNQI-MRVPVSSYSA-N 0 0 218.256 1.477 10 10 BDCERN COc1cccc([C@@H](NO)C(F)(F)F)c1O ZINC000309471478 343547145 /nfs/dbraw/zinc/54/71/45/343547145.db2.gz UIUZULQWRZYEHQ-MRVPVSSYSA-N 0 0 237.177 1.983 10 10 BDCERN CCNc1nccc(Nc2ccc(N)cc2)n1 ZINC000409428089 343802605 /nfs/dbraw/zinc/80/26/05/343802605.db2.gz LSRFZASAQSFBCT-UHFFFAOYSA-N 0 0 229.287 1.656 10 10 BDCERN Nc1ccc(N2CC[C@@H](O)[C@@H](CCF)C2)cc1 ZINC000409425352 343819256 /nfs/dbraw/zinc/81/92/56/343819256.db2.gz AJLIYYXIJJINKF-GXFFZTMASA-N 0 0 238.306 1.816 10 10 BDCERN O=[N+]([O-])c1cc([C@@H]2CCC[NH2+]2)cc(O)c1[O-] ZINC000309378487 347044449 /nfs/dbraw/zinc/04/44/49/347044449.db2.gz IXBFXEIYSSCBMK-ZETCQYMHSA-N 0 0 224.216 1.431 10 10 BDCERN CC(=O)C(=O)C[C@@H](C)NC(=O)OC(C)(C)C ZINC000166487937 344907689 /nfs/dbraw/zinc/90/76/89/344907689.db2.gz WAQTWCGMVORSDP-SSDOTTSWSA-N 0 0 229.276 1.448 10 10 BDCERN CCOc1cc(C=O)cc(C[NH+](C)C)c1[O-] ZINC000616576209 349100750 /nfs/dbraw/zinc/10/07/50/349100750.db2.gz OMKGBUUNEIYCGL-UHFFFAOYSA-N 0 0 223.272 1.665 10 10 BDCERN [NH3+][C@H](CF)c1c([O-])cc(F)c(F)c1F ZINC000306728156 350898838 /nfs/dbraw/zinc/89/88/38/350898838.db2.gz BKGMVTYGJOIMDE-SCSAIBSYSA-N 0 0 209.142 1.779 10 10 BDCERN Cc1ocnc1Cc1ccc(O)c(O)c1 ZINC000001563856 180551821 /nfs/dbraw/zinc/55/18/21/180551821.db2.gz FWKHYLAQYNSWLU-UHFFFAOYSA-N 0 0 205.213 1.985 10 10 BDCERN c1n[nH]nc1[C@H]1CNc2ccccc2N1 ZINC000616681278 351248271 /nfs/dbraw/zinc/24/82/71/351248271.db2.gz UKUNUDBPHQDKHS-SECBINFHSA-N 0 0 201.233 1.383 10 10 BDCERN CC1(C)C[C@@H]1NC(=O)Cc1ccc(N)cc1 ZINC000045114955 188123680 /nfs/dbraw/zinc/12/36/80/188123680.db2.gz KBCQHWFPUQVJHT-NSHDSACASA-N 0 0 218.300 1.726 10 10 BDCERN Nc1ccc(NC(=O)N2CCCC2)cc1 ZINC000035407491 357229389 /nfs/dbraw/zinc/22/93/89/357229389.db2.gz VRWJGKUUKHPXAG-UHFFFAOYSA-N 0 0 205.261 1.897 10 10 BDCERN CC(=O)C(=O)[C@H](F)COCc1ccccc1 ZINC000584607563 358268006 /nfs/dbraw/zinc/26/80/06/358268006.db2.gz PDJFQGLNOAGYBZ-LLVKDONJSA-N 0 0 224.231 1.699 10 10 BDCERN CC(F)(F)C(=O)Nc1ccc(N)cc1 ZINC000306245266 359427563 /nfs/dbraw/zinc/42/75/63/359427563.db2.gz UXMJSEYWHMJQPG-UHFFFAOYSA-N 0 0 200.188 1.863 10 10 BDCERN NC1=NC(=O)C(=Cc2ccc(O)cc2O)S1 ZINC000033533480 181338304 /nfs/dbraw/zinc/33/83/04/181338304.db2.gz FKVUVFPEYOPXND-BAQGIRSFSA-N 0 0 236.252 1.027 10 10 BDCERN [NH3+][C@H](C(=O)[O-])c1c(O)cccc1Cl ZINC000072191185 181608175 /nfs/dbraw/zinc/60/81/75/181608175.db2.gz IZVHHVHKJVWBCD-ZETCQYMHSA-N 0 0 201.609 1.130 10 10 BDCERN Nc1ccc(CCC(=O)Nc2ncccn2)cc1 ZINC000020186821 181704476 /nfs/dbraw/zinc/70/44/76/181704476.db2.gz SAWWHXFFXMZTNT-UHFFFAOYSA-N 0 0 242.282 1.630 10 10 BDCERN Nc1ccc(CCNc2cnccn2)cc1 ZINC000040675813 181704489 /nfs/dbraw/zinc/70/44/89/181704489.db2.gz BAFYCAXROLGRFB-UHFFFAOYSA-N 0 0 214.272 1.713 10 10 BDCERN COc1cc(Cl)cc(CNO)c1O ZINC000132359149 371797334 /nfs/dbraw/zinc/79/73/34/371797334.db2.gz FXWBIFQRJUHVDK-UHFFFAOYSA-N 0 0 203.625 1.533 10 10 BDCERN OC[C@H]1CCN(c2ccc3c(c2)OCO3)C1 ZINC000011893065 183153828 /nfs/dbraw/zinc/15/38/28/183153828.db2.gz AXLWJKUQWQGXOD-VIFPVBQESA-N 0 0 221.256 1.234 10 10 BDCERN CCCNC(=O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000158692569 169227222 /nfs/dbraw/zinc/22/72/22/169227222.db2.gz ZOAITVKQTJTUHF-UHFFFAOYSA-N 0 0 240.278 1.147 10 10 BDCERN CC(=O)Nc1cc(O)c(O)cc1Cl ZINC000039096309 384102964 /nfs/dbraw/zinc/10/29/64/384102964.db2.gz OKODNZVDTLGSEK-UHFFFAOYSA-N 0 0 201.609 1.710 10 10 BDCERN NC[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000072201013 384814090 /nfs/dbraw/zinc/81/40/90/384814090.db2.gz AGASTWJGTZPJBY-SSDOTTSWSA-N 0 0 221.087 1.658 10 10 BDCERN NC[C@H]([NH3+])c1cccc(Br)c1[O-] ZINC000072201260 384815259 /nfs/dbraw/zinc/81/52/59/384815259.db2.gz YFUABXYDRYMKCG-ZETCQYMHSA-N 0 0 231.093 1.113 10 10 BDCERN COc1cc2c(c(O)cn2C)c(OC)c1OC ZINC000504497637 533150903 /nfs/dbraw/zinc/15/09/03/533150903.db2.gz SMEJVXNMVRHFSU-UHFFFAOYSA-N 0 0 237.255 1.345 10 10 BDCERN [NH3+][C@H](CC(F)F)c1cc([N+](=O)[O-])ccc1[O-] ZINC000575437775 387111162 /nfs/dbraw/zinc/11/11/62/387111162.db2.gz UBZCCNZFASVFMK-SSDOTTSWSA-N 0 0 232.186 1.955 10 10 BDCERN C[C@@H]1CN(c2ccc(N)cc2)[C@H](C)CO1 ZINC000035783765 132339762 /nfs/dbraw/zinc/33/97/62/132339762.db2.gz HNTGDHIINTWFDB-NXEZZACHSA-N 0 0 206.289 1.882 10 10 BDCERN Nc1nccnc1Sc1nccs1 ZINC000230680964 397808234 /nfs/dbraw/zinc/80/82/34/397808234.db2.gz BMJQENOMAHFVQQ-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN CC(C)OC(=O)Cc1ccc(O)c(O)c1 ZINC000169350295 167160641 /nfs/dbraw/zinc/16/06/41/167160641.db2.gz JSULKOYGGHFYEP-UHFFFAOYSA-N 0 0 210.229 1.592 10 10 BDCERN CC1(C[NH2+]Cc2cccc(F)c2[O-])COC1 ZINC000165172661 168044349 /nfs/dbraw/zinc/04/43/49/168044349.db2.gz SJDQQUHPHWBRJE-UHFFFAOYSA-N 0 0 225.263 1.657 10 10 BDCERN Cc1[n-]n(-c2ccccc2)c(=O)c1[N+]#N ZINC000096299934 168135610 /nfs/dbraw/zinc/13/56/10/168135610.db2.gz PYLNRLOCUPJEIP-UHFFFAOYSA-N 0 0 201.209 1.089 10 10 BDCERN CCOC(=O)CNCc1cc(OC)ccc1O ZINC000037563728 170225213 /nfs/dbraw/zinc/22/52/13/170225213.db2.gz ALTFONPTUYPMCQ-UHFFFAOYSA-N 0 0 239.271 1.054 10 10 BDCERN CCn1cc(COc2cccnc2N)cn1 ZINC000050530867 172177209 /nfs/dbraw/zinc/17/72/09/172177209.db2.gz HVCHJTWTXNAYSC-UHFFFAOYSA-N 0 0 218.260 1.459 10 10 BDCERN CN(C(=O)c1ccncc1)c1ccc(N)cc1 ZINC000026513095 172343965 /nfs/dbraw/zinc/34/39/65/172343965.db2.gz VRAFRJANMUKSKP-UHFFFAOYSA-N 0 0 227.267 1.940 10 10 BDCERN CN(Cc1ccc(N)cc1)C(=O)c1cccnc1 ZINC000035063887 172853905 /nfs/dbraw/zinc/85/39/05/172853905.db2.gz JVOCIRQEPNXQEF-UHFFFAOYSA-N 0 0 241.294 1.936 10 10 BDCERN C[C@@H]1CCCN1CC(=O)c1ccc(O)c(O)c1 ZINC000037911678 176109278 /nfs/dbraw/zinc/10/92/78/176109278.db2.gz YCEKAUVNNOOAEU-SECBINFHSA-N 0 0 235.283 1.765 10 10 BDCERN C[C@H](O)CNC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000035203032 176983432 /nfs/dbraw/zinc/98/34/32/176983432.db2.gz VRZQESNBKMYFEU-LAHYYIKRSA-N 0 0 248.326 1.263 10 10 BDCERN C[C@H](OCc1ccc(N)cc1)C(=O)N(C)C ZINC000020391136 177021758 /nfs/dbraw/zinc/02/17/58/177021758.db2.gz AZPGPNLEWSLOQD-VIFPVBQESA-N 0 0 222.288 1.262 10 10 BDCERN C[C@H]1COCCN1CCOc1ccc(N)cc1 ZINC000035773455 177292338 /nfs/dbraw/zinc/29/23/38/177292338.db2.gz HSXHNCLGKYUTPN-NSHDSACASA-N 0 0 236.315 1.368 10 10 BDCERN CC1=NO[C@@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000895306968 583645511 /nfs/dbraw/zinc/64/55/11/583645511.db2.gz LVZLECSGQDOQSZ-SNVBAGLBSA-N 0 0 238.262 1.786 10 10 BDCERN COC1CC([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000230690669 635492764 /nfs/dbraw/zinc/49/27/64/635492764.db2.gz LMNAKAWQJQQSAO-UHFFFAOYSA-N 0 0 225.263 1.798 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(O)c1O ZINC000163273598 643188096 /nfs/dbraw/zinc/18/80/96/643188096.db2.gz FVUWBVUQXTXLIZ-SVRRBLITSA-N 0 0 207.229 1.236 10 10 BDCERN [O-]c1c(Cl)cccc1C[NH2+][C@@H]1C[C@H]1CO ZINC000380001818 712651714 /nfs/dbraw/zinc/65/17/14/712651714.db2.gz NGWVDZONHJMZDO-WCBMZHEXSA-N 0 0 227.691 1.516 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H](CO)C1CC1 ZINC000309570508 711646427 /nfs/dbraw/zinc/64/64/27/711646427.db2.gz MQCQZDVZTIFXSM-LLVKDONJSA-N 0 0 225.263 1.392 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCc1cn[nH]c1 ZINC000379567132 712388395 /nfs/dbraw/zinc/38/83/95/712388395.db2.gz JTMAENVBTWILLO-UHFFFAOYSA-N 0 0 235.262 1.587 10 10 BDCERN CCCC(=O)OCCc1ccc(O)c(O)c1 ZINC000039098764 343383230 /nfs/dbraw/zinc/38/32/30/343383230.db2.gz FWSMIAYDVSAALB-UHFFFAOYSA-N 0 0 224.256 1.984 10 10 BDCERN CCO[C@H]1CN(c2ccc(N)cc2)C[C@@H]1OC ZINC000409432749 343827430 /nfs/dbraw/zinc/82/74/30/343827430.db2.gz LTYRVCWUHFJDOP-STQMWFEESA-N 0 0 236.315 1.509 10 10 BDCERN [NH3+][C@@H](Cn1ccnc1)c1ccccc1O ZINC000011848851 345031466 /nfs/dbraw/zinc/03/14/66/345031466.db2.gz LXDVDJUFXHBMEM-JTQLQIEISA-N 0 0 203.245 1.289 10 10 BDCERN Nc1ccc(C(=O)C(=O)c2cccnc2)cc1 ZINC000145135928 345930704 /nfs/dbraw/zinc/93/07/04/345930704.db2.gz MPIAROLOKMJZIO-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O ZINC000003897245 347635873 /nfs/dbraw/zinc/63/58/73/347635873.db2.gz PZHGBWKPRMYCEF-UHFFFAOYSA-N 0 0 239.230 1.750 10 10 BDCERN CC(=O)CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000037839174 187425826 /nfs/dbraw/zinc/42/58/26/187425826.db2.gz XCUSCOFCBFJNND-UHFFFAOYSA-N 0 0 248.326 1.690 10 10 BDCERN CC(=O)C(=O)c1ccc(F)c(F)c1F ZINC000057491073 187438499 /nfs/dbraw/zinc/43/84/99/187438499.db2.gz DLXLYVUCBASLMI-UHFFFAOYSA-N 0 0 202.131 1.876 10 10 BDCERN Nc1ccc(N2CC[C@H]3COC[C@H]3C2)cc1 ZINC000409432406 350477593 /nfs/dbraw/zinc/47/75/93/350477593.db2.gz VGPWAEKNWKIKCS-WDEREUQCSA-N 0 0 218.300 1.742 10 10 BDCERN COC(=O)c1cnn2c1[nH]c(C)c(C(C)C)c2=O ZINC000006824884 360940120 /nfs/dbraw/zinc/94/01/20/360940120.db2.gz DIFCCSNMPQOYBD-UHFFFAOYSA-N 0 0 249.270 1.653 10 10 BDCERN [NH3+][C@@H](CF)c1cc([N+](=O)[O-])ccc1[O-] ZINC000238573285 361155761 /nfs/dbraw/zinc/15/57/61/361155761.db2.gz YHMBEVOPLNKELB-ZETCQYMHSA-N 0 0 200.169 1.270 10 10 BDCERN Nc1ccc(CNC(=O)c2cccnc2)cc1 ZINC000032015330 181706303 /nfs/dbraw/zinc/70/63/03/181706303.db2.gz FLKYHKYWOFMVOC-UHFFFAOYSA-N 0 0 227.267 1.594 10 10 BDCERN Nc1nc(N)c(/N=N/c2ccccc2)c(N)n1 ZINC000017822230 181783425 /nfs/dbraw/zinc/78/34/25/181783425.db2.gz NGELHFCRZYMVNZ-WUKNDPDISA-N 0 0 229.247 1.639 10 10 BDCERN Cc1nnc(Sc2ncc(N)s2)o1 ZINC000226768383 371741526 /nfs/dbraw/zinc/74/15/26/371741526.db2.gz WFXBEPLQBAWPBJ-UHFFFAOYSA-N 0 0 214.275 1.568 10 10 BDCERN Nc1cnc(Sc2nncs2)s1 ZINC000226767723 371740932 /nfs/dbraw/zinc/74/09/32/371740932.db2.gz QUMIEFQWUHABEG-UHFFFAOYSA-N 0 0 216.316 1.728 10 10 BDCERN COc1c(C)c(OC)c(C[NH3+])c([O-])c1Cl ZINC000029216406 371732094 /nfs/dbraw/zinc/73/20/94/371732094.db2.gz SFXGBIQDJOBHRY-UHFFFAOYSA-N 0 0 231.679 1.830 10 10 BDCERN Nc1cnc(SC2CCOCC2)s1 ZINC000226768632 371741145 /nfs/dbraw/zinc/74/11/45/371741145.db2.gz NXRBHOXUZGQVLP-UHFFFAOYSA-N 0 0 216.331 1.996 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCC[C@H]1O ZINC000158798373 183254217 /nfs/dbraw/zinc/25/42/17/183254217.db2.gz ZDVNVELXJDGRDB-BXKDBHETSA-N 0 0 239.290 1.782 10 10 BDCERN CCC[N@H+](Cc1ccc(N)cc1)[C@@H](C)C(=O)[O-] ZINC000043629556 169174863 /nfs/dbraw/zinc/17/48/63/169174863.db2.gz JHZBNFMXEUMVPU-JTQLQIEISA-N 0 0 236.315 1.954 10 10 BDCERN C[C@@H](Cn1cccn1)[NH2+]Cc1cccc(F)c1[O-] ZINC000158716498 384259122 /nfs/dbraw/zinc/25/91/22/384259122.db2.gz JSUKYLIXLZRAES-JTQLQIEISA-N 0 0 249.289 1.906 10 10 BDCERN C[C@]1([NH2+]Cc2cccc(F)c2[O-])CCOC1 ZINC000163179369 384760608 /nfs/dbraw/zinc/76/06/08/384760608.db2.gz DFPKHJVCAKFULT-LBPRGKRZSA-N 0 0 225.263 1.800 10 10 BDCERN [NH3+][C@@H](CO)c1c([O-])cc(Cl)cc1Cl ZINC000072198428 384814686 /nfs/dbraw/zinc/81/46/86/384814686.db2.gz QANWTJXPFDEQHD-LURJTMIESA-N 0 0 222.071 1.691 10 10 BDCERN CN(C)c1ccc([C@@H]2OCCN2C)cc1 ZINC000058493509 385010830 /nfs/dbraw/zinc/01/08/30/385010830.db2.gz NRUMIWZSFODVAY-LBPRGKRZSA-N 0 0 206.289 1.713 10 10 BDCERN Nc1cnc(S[C@@H]2CCOC2)s1 ZINC000575454573 387025691 /nfs/dbraw/zinc/02/56/91/387025691.db2.gz XIGQHMJDPOAFGW-RXMQYKEDSA-N 0 0 202.304 1.606 10 10 BDCERN COC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000035367333 132338173 /nfs/dbraw/zinc/33/81/73/132338173.db2.gz ZTJDHZXZOKLDGU-UHFFFAOYSA-N 0 0 235.287 1.157 10 10 BDCERN Cc1cc(N2C(=O)CCCC2=O)ccc1N ZINC000043570041 132353582 /nfs/dbraw/zinc/35/35/82/132353582.db2.gz ZZMVZEZLNHRTPM-UHFFFAOYSA-N 0 0 218.256 1.621 10 10 BDCERN CC(C)COCC(=O)N(C)c1ccc(N)cc1 ZINC000037274714 167022167 /nfs/dbraw/zinc/02/21/67/167022167.db2.gz JGFDKZBCMNYCER-UHFFFAOYSA-N 0 0 236.315 1.904 10 10 BDCERN CCN(CC)C(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422543 169755437 /nfs/dbraw/zinc/75/54/37/169755437.db2.gz NCSLWBUCCGUHQW-LLVKDONJSA-N 0 0 249.358 1.962 10 10 BDCERN CC(C)CCNC(=O)CN(C)c1ccc(N)cc1 ZINC000049284441 166845358 /nfs/dbraw/zinc/84/53/58/166845358.db2.gz LDMMVGOPYMBGJM-UHFFFAOYSA-N 0 0 249.358 1.867 10 10 BDCERN CC(C)[NH2+][C@@](C)(C(N)=O)c1ccc(N(C)C)cc1 ZINC000037902571 167136456 /nfs/dbraw/zinc/13/64/56/167136456.db2.gz KDXLOIVTSGSDCD-CQSZACIVSA-N 0 0 249.358 1.451 10 10 BDCERN CCOC(=O)C(=O)c1ccccc1C=S ZINC000211314979 170185054 /nfs/dbraw/zinc/18/50/54/170185054.db2.gz ZRGPRYCJOYCNTC-UHFFFAOYSA-N 0 0 222.265 1.780 10 10 BDCERN CCOC(=O)CNCc1ccccc1O ZINC000005855587 170225479 /nfs/dbraw/zinc/22/54/79/170225479.db2.gz GOHVFLROCZFZMF-UHFFFAOYSA-N 0 0 209.245 1.045 10 10 BDCERN CCOC(=O)CNCc1ccc2c(c1)CCO2 ZINC000037563980 170225551 /nfs/dbraw/zinc/22/55/51/170225551.db2.gz WZDXRFUZVVQJOR-UHFFFAOYSA-N 0 0 235.283 1.274 10 10 BDCERN CCOC(=O)C[C@@H]1SC(=S)N(CC)C1=O ZINC000071779701 170232673 /nfs/dbraw/zinc/23/26/73/170232673.db2.gz FGQFKEQSIRNDCY-LURJTMIESA-N 0 0 247.341 1.188 10 10 BDCERN CCOC(=O)NCc1cc(N)ccc1O ZINC000036743729 170242299 /nfs/dbraw/zinc/24/22/99/170242299.db2.gz AEPCJHPWXRCFDA-UHFFFAOYSA-N 0 0 210.233 1.221 10 10 BDCERN CC[C@@](C)(O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165168119 171184739 /nfs/dbraw/zinc/18/47/39/171184739.db2.gz HGXBGUPKGOZCKL-GFCCVEGCSA-N 0 0 227.279 1.782 10 10 BDCERN CN(C(=O)c1cn[nH]c1)c1ccc(N)cc1 ZINC000062775225 172345970 /nfs/dbraw/zinc/34/59/70/172345970.db2.gz BTQWSLXEBWFIHH-UHFFFAOYSA-N 0 0 216.244 1.269 10 10 BDCERN CNC(=O)N1CCS[C@H]1c1ccccc1O ZINC000034142002 173285363 /nfs/dbraw/zinc/28/53/63/173285363.db2.gz LEEIIDFIQAEMHI-JTQLQIEISA-N 0 0 238.312 1.779 10 10 BDCERN C[C@@H]1CC(=O)N(c2ccc(N)cc2F)C1=O ZINC000043474122 176049048 /nfs/dbraw/zinc/04/90/48/176049048.db2.gz FICYQKPEYOPVDZ-ZCFIWIBFSA-N 0 0 222.219 1.307 10 10 BDCERN C[C@H]1C[C@H]1NS(=O)(=O)Cc1ccc(N)cc1 ZINC000052271736 177386137 /nfs/dbraw/zinc/38/61/37/177386137.db2.gz RHCYVAIYGIMGSF-GZMMTYOYSA-N 0 0 240.328 1.097 10 10 BDCERN C[S@](=O)CCc1ccc(O)c(O)c1 ZINC000026279018 177497106 /nfs/dbraw/zinc/49/71/06/177497106.db2.gz IMQIFINSHFBPIT-CYBMUJFWSA-N 0 0 200.259 1.019 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1COCCO1 ZINC000158729653 641647941 /nfs/dbraw/zinc/64/79/41/641647941.db2.gz YBOKEEFQNNNRIT-JTQLQIEISA-N 0 0 241.262 1.036 10 10 BDCERN C[C@H]1C[C@H]1NC(=O)c1cccc(O)c1O ZINC000163273887 643187593 /nfs/dbraw/zinc/18/75/93/643187593.db2.gz FVUWBVUQXTXLIZ-POYBYMJQSA-N 0 0 207.229 1.236 10 10 BDCERN C[C@@H](O)[C@@H](C)[NH2+]Cc1cccc(Cl)c1[O-] ZINC000379915552 712626499 /nfs/dbraw/zinc/62/64/99/712626499.db2.gz BUXFOMUKEGMLJS-HTQZYQBOSA-N 0 0 229.707 1.905 10 10 BDCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])CN)c1 ZINC000072200572 178060681 /nfs/dbraw/zinc/06/06/81/178060681.db2.gz JCDPFZODOFOTKX-QMMMGPOBSA-N 0 0 200.669 1.313 10 10 BDCERN Cc1cc(NC(=O)COc2ccc(N)cc2)no1 ZINC000038055449 178132797 /nfs/dbraw/zinc/13/27/97/178132797.db2.gz QSTDYFSNBYLSOD-UHFFFAOYSA-N 0 0 247.254 1.583 10 10 BDCERN CCOC(=O)[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000260531615 259326687 /nfs/dbraw/zinc/32/66/87/259326687.db2.gz RSOGQHZBLMYNLT-QMMMGPOBSA-N 0 0 224.256 1.840 10 10 BDCERN Nc1ccc(N2CC[C@H](O)[C@H](CCF)C2)cc1 ZINC000409425353 343819274 /nfs/dbraw/zinc/81/92/74/343819274.db2.gz AJLIYYXIJJINKF-MFKMUULPSA-N 0 0 238.306 1.816 10 10 BDCERN Nc1ccc(Oc2ncnc3n[nH]cc32)cc1 ZINC000205871936 345772020 /nfs/dbraw/zinc/77/20/20/345772020.db2.gz DSMOSTFTDMVZCA-UHFFFAOYSA-N 0 0 227.227 1.727 10 10 BDCERN Cc1ccnc2c1C(=O)c1cccnc1C2=O ZINC000034568769 345831984 /nfs/dbraw/zinc/83/19/84/345831984.db2.gz DMRCQBDZORNYIF-UHFFFAOYSA-N 0 0 224.219 1.560 10 10 BDCERN COC[C@@H]1CCN(c2ccc(N)cc2)C1 ZINC000081040948 345900680 /nfs/dbraw/zinc/90/06/80/345900680.db2.gz BJLWLLZLQIWKOI-SNVBAGLBSA-N 0 0 206.289 1.742 10 10 BDCERN O=C1CCc2cc(N3CCOCC3)ccc2N1 ZINC000034613979 347278998 /nfs/dbraw/zinc/27/89/98/347278998.db2.gz ZOYQHYJMAUMRLX-UHFFFAOYSA-N 0 0 232.283 1.408 10 10 BDCERN Cc1cccn(Cc2ccc(N)cc2)c1=O ZINC000033513311 179352775 /nfs/dbraw/zinc/35/27/75/179352775.db2.gz JDQJJCLJZRDWRO-UHFFFAOYSA-N 0 0 214.268 1.787 10 10 BDCERN CCN(C)C(=O)NCc1ccccc1O ZINC000122078716 187529469 /nfs/dbraw/zinc/52/94/69/187529469.db2.gz QSMIETNOMRZWRR-UHFFFAOYSA-N 0 0 208.261 1.554 10 10 BDCERN CC(C)N(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035452653 188111313 /nfs/dbraw/zinc/11/13/13/188111313.db2.gz XXWDLTITZDMTLP-UHFFFAOYSA-N 0 0 235.287 1.444 10 10 BDCERN N=c1oc(-c2ccc(O)c(O)c2)cs1 ZINC000039096839 181212192 /nfs/dbraw/zinc/21/21/92/181212192.db2.gz LQPKQXVXSFPXON-UHFFFAOYSA-N 0 0 209.226 1.899 10 10 BDCERN O=C1c2cc(O)c(O)cc2-c2c1c(O)ccc2O ZINC000584615030 358279240 /nfs/dbraw/zinc/27/92/40/358279240.db2.gz WHWOLDOYUHFLKQ-UHFFFAOYSA-N 0 0 244.202 1.720 10 10 BDCERN OC[C@@H](NO)c1cc(Br)ccc1O ZINC000306547185 360415510 /nfs/dbraw/zinc/41/55/10/360415510.db2.gz DZFFMCDQOMKESN-SSDOTTSWSA-N 0 0 248.076 1.167 10 10 BDCERN COc1ccc(N2CCC[C@H](O)C2)c(N)c1 ZINC000125000709 371270763 /nfs/dbraw/zinc/27/07/63/371270763.db2.gz MVFJGUGAOBQGIA-VIFPVBQESA-N 0 0 222.288 1.239 10 10 BDCERN Nc1ccc(Cc2nnc3cnccn32)cc1 ZINC000035452395 181709228 /nfs/dbraw/zinc/70/92/28/181709228.db2.gz CTXGORRCFVYNDK-UHFFFAOYSA-N 0 0 225.255 1.297 10 10 BDCERN Nc1cccc(N2C(=O)CSC2=S)c1 ZINC000033509317 181745702 /nfs/dbraw/zinc/74/57/02/181745702.db2.gz KSUOAKGPRVGEIK-UHFFFAOYSA-N 0 0 224.310 1.634 10 10 BDCERN Nc1ccc(Nc2nccn(C3CC3)c2=O)cc1 ZINC000061761822 181720641 /nfs/dbraw/zinc/72/06/41/181720641.db2.gz XGZINWZZYJBSRD-UHFFFAOYSA-N 0 0 242.282 1.904 10 10 BDCERN Oc1cc2c(cc1O)Cn1ccnc1C2 ZINC000039096231 183262566 /nfs/dbraw/zinc/26/25/66/183262566.db2.gz BQUKPRPHYZNSID-UHFFFAOYSA-N 0 0 202.213 1.247 10 10 BDCERN COC(=O)CCn1ccc2cc(N)ccc21 ZINC000068959436 384024147 /nfs/dbraw/zinc/02/41/47/384024147.db2.gz WWAGINKXUZAAPD-UHFFFAOYSA-N 0 0 218.256 1.787 10 10 BDCERN C[C@@H](CO)[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163176759 384761359 /nfs/dbraw/zinc/76/13/59/384761359.db2.gz YTXHPVXHKPSZHC-IUCAKERBSA-N 0 0 227.279 1.638 10 10 BDCERN [N-]=[N+]=NC1=C(Cl)C(=O)N(C2CC2)[C@@H]1O ZINC000575422171 387032933 /nfs/dbraw/zinc/03/29/33/387032933.db2.gz HHUYSMNDDMJYOI-SSDOTTSWSA-N 0 0 214.612 1.070 10 10 BDCERN [NH3+]Cc1ccc(N2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000575434291 387057491 /nfs/dbraw/zinc/05/74/91/387057491.db2.gz KYGRYCXOHOQYKK-NSHDSACASA-N 0 0 234.299 1.446 10 10 BDCERN C[NH+](C)[C@@H]1CCN(Cc2cccc(F)c2O)C1 ZINC000160235192 387071591 /nfs/dbraw/zinc/07/15/91/387071591.db2.gz KTYFXCKOGUAVIH-LLVKDONJSA-N 0 0 238.306 1.667 10 10 BDCERN Cc1cc(C)c(O)c(C[NH2+][C@H](C)C(=O)[O-])c1 ZINC000039193004 177867299 /nfs/dbraw/zinc/86/72/99/177867299.db2.gz RARBGTJGQCHWRL-SECBINFHSA-N 0 0 223.272 1.572 10 10 BDCERN C[C@H]1CC(=O)N(c2ccc(N)cc2)C(=O)N1 ZINC000037460262 132344412 /nfs/dbraw/zinc/34/44/12/132344412.db2.gz OMFXRRYMTPJVEI-ZETCQYMHSA-N 0 0 219.244 1.104 10 10 BDCERN CN1CCC(=O)N(c2ccc(N)cc2)C1=O ZINC000043599094 132353589 /nfs/dbraw/zinc/35/35/89/132353589.db2.gz YFBSQUISZWQHHC-UHFFFAOYSA-N 0 0 219.244 1.057 10 10 BDCERN C[C@H]1CC(=O)CCN1c1ccc2c(c1)OCO2 ZINC000049710001 132357504 /nfs/dbraw/zinc/35/75/04/132357504.db2.gz GVGIWKUNMYUJMV-VIFPVBQESA-N 0 0 233.267 1.973 10 10 BDCERN CCN(CC)c1cc2c(cc1N)OCC(=O)N2 ZINC000057476720 169803454 /nfs/dbraw/zinc/80/34/54/169803454.db2.gz JWSUYSWPZNJJIO-UHFFFAOYSA-N 0 0 235.287 1.446 10 10 BDCERN CCOC(=O)[C@@H](CC)Oc1ccc(N)cc1 ZINC000031896851 170250927 /nfs/dbraw/zinc/25/09/27/170250927.db2.gz RDQLARSQWKWBRS-LLVKDONJSA-N 0 0 223.272 1.989 10 10 BDCERN CCOC(=O)[C@@H](NC)c1ccccc1O ZINC000076186995 170254511 /nfs/dbraw/zinc/25/45/11/170254511.db2.gz CYLJDJOLOGYTDA-JTQLQIEISA-N 0 0 209.245 1.216 10 10 BDCERN CC[C@H](C)C(=O)NCc1cc(N)ccc1O ZINC000036737526 171252335 /nfs/dbraw/zinc/25/23/35/171252335.db2.gz OOWPKBORIVTBGZ-QMMMGPOBSA-N 0 0 222.288 1.637 10 10 BDCERN CN1CCc2cc([C@H](N)c3ncon3)ccc21 ZINC000050287906 173172635 /nfs/dbraw/zinc/17/26/35/173172635.db2.gz XVLSVMJFKWERKF-NSHDSACASA-N 0 0 230.271 1.110 10 10 BDCERN COC(=O)CNCc1ccc(N(C)C)cc1 ZINC000019885160 173606405 /nfs/dbraw/zinc/60/64/05/173606405.db2.gz JVDPLCJXWAPVKZ-UHFFFAOYSA-N 0 0 222.288 1.015 10 10 BDCERN COc1cccc(CNc2ccn(C)n2)c1O ZINC000020352851 175268745 /nfs/dbraw/zinc/26/87/45/175268745.db2.gz KYDZJZDMMBBAIU-UHFFFAOYSA-N 0 0 233.271 1.746 10 10 BDCERN C[C@H]1C[C@H]1C(=O)NCc1cc(N)ccc1O ZINC000036737545 177377256 /nfs/dbraw/zinc/37/72/56/177377256.db2.gz NCBFBUXFTWTRQX-OIBJUYFYSA-N 0 0 220.272 1.247 10 10 BDCERN [O-]c1c(Cl)cccc1C[NH2+]CC1CC(O)C1 ZINC000165169641 326419670 /nfs/dbraw/zinc/41/96/70/326419670.db2.gz IRDBTOMZYFPJIR-UHFFFAOYSA-N 0 0 241.718 1.906 10 10 BDCERN Nc1ccc(O[C@H]2CCCC[C@@H]2O)cc1 ZINC000038055882 527497670 /nfs/dbraw/zinc/49/76/70/527497670.db2.gz JHMFYABGGPNZRG-RYUDHWBXSA-N 0 0 207.273 1.951 10 10 BDCERN Oc1c(F)cccc1CNCc1ccon1 ZINC000165173434 633087422 /nfs/dbraw/zinc/08/74/22/633087422.db2.gz WLGSGQAYWCGCEH-UHFFFAOYSA-N 0 0 222.219 1.809 10 10 BDCERN CC[C@H]1OCC[C@H]1C(=O)NCc1ccccc1O ZINC000234140181 643518961 /nfs/dbraw/zinc/51/89/61/643518961.db2.gz KZSQYPYGNSEACQ-DGCLKSJQSA-N 0 0 249.310 1.824 10 10 BDCERN O=C(c1cccc(O)c1O)N1C[C@H]2CCC[C@H]21 ZINC000706841391 712157682 /nfs/dbraw/zinc/15/76/82/712157682.db2.gz UGBQSENQKGVHID-PSASIEDQSA-N 0 0 233.267 1.722 10 10 BDCERN O=C(c1cccc(O)c1O)N1C[C@H]2CCC[C@@H]21 ZINC000706841394 712157974 /nfs/dbraw/zinc/15/79/74/712157974.db2.gz UGBQSENQKGVHID-SCZZXKLOSA-N 0 0 233.267 1.722 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H](CO)CC(F)F ZINC000717712917 712666652 /nfs/dbraw/zinc/66/66/52/712666652.db2.gz LBLSDZPVLCKNAS-MRVPVSSYSA-N 0 0 249.232 1.637 10 10 BDCERN COc1ccc(N(C[C@@H](C)O)C[C@H](C)O)cc1 ZINC000049829783 343122243 /nfs/dbraw/zinc/12/22/43/343122243.db2.gz UEFOEQXBCCYPRE-PHIMTYICSA-N 0 0 239.315 1.263 10 10 BDCERN Nc1ccc(N2C[C@@H]3COC[C@H]3C2)cc1 ZINC000409425185 343818711 /nfs/dbraw/zinc/81/87/11/343818711.db2.gz FJTXFYGNLHCKNJ-NXEZZACHSA-N 0 0 204.273 1.351 10 10 BDCERN CCO[C@@H]1CN(c2ccc(N)cc2)C[C@@H]1OC ZINC000409432747 343827542 /nfs/dbraw/zinc/82/75/42/343827542.db2.gz LTYRVCWUHFJDOP-QWHCGFSZSA-N 0 0 236.315 1.509 10 10 BDCERN Cc1nccc(OCc2ccc(N)cc2)n1 ZINC000054936638 180207059 /nfs/dbraw/zinc/20/70/59/180207059.db2.gz WNSIPMUDYIXDNY-UHFFFAOYSA-N 0 0 215.256 1.946 10 10 BDCERN Cc1nccn1CC(=O)Nc1ccc(N)cc1 ZINC000022167474 180232112 /nfs/dbraw/zinc/23/21/12/180232112.db2.gz JLOBDHBYKUDXQN-UHFFFAOYSA-N 0 0 230.271 1.412 10 10 BDCERN Cc1nn(C)c(Nc2ccc(N)cc2)c1C(N)=O ZINC000111727844 180359938 /nfs/dbraw/zinc/35/99/38/180359938.db2.gz RSDWVGGGLAGYSU-UHFFFAOYSA-N 0 0 245.286 1.153 10 10 BDCERN Cn1cc(N)c(Sc2nccs2)n1 ZINC000231666584 351053230 /nfs/dbraw/zinc/05/32/30/351053230.db2.gz VMMKUTAZAKNADD-UHFFFAOYSA-N 0 0 212.303 1.610 10 10 BDCERN O=C1CC[C@@H]2c3cc(O)c(O)cc3CCN12 ZINC000014823913 363177322 /nfs/dbraw/zinc/17/73/22/363177322.db2.gz LJIDRFNRDLYHNC-SECBINFHSA-N 0 0 219.240 1.317 10 10 biogenic,in-vitro BDCERN CC(=O)N1CCC(c2ccc(O)c(O)c2)CC1 ZINC000026937439 188110433 /nfs/dbraw/zinc/11/04/33/188110433.db2.gz ZQEWSZZZNVGEOQ-UHFFFAOYSA-N 0 0 235.283 1.824 10 10 BDCERN CC(=O)C(=O)[C@@H](F)COCc1ccccc1 ZINC000584607565 358268187 /nfs/dbraw/zinc/26/81/87/358268187.db2.gz PDJFQGLNOAGYBZ-NSHDSACASA-N 0 0 224.231 1.699 10 10 BDCERN CCOC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000138164388 368406569 /nfs/dbraw/zinc/40/65/69/368406569.db2.gz ZBQNIYYRIWOHAJ-UHFFFAOYSA-N 0 0 247.254 1.483 10 10 BDCERN Nc1ccc(N2C(=O)CCCCC2=O)cc1 ZINC000035323154 181713404 /nfs/dbraw/zinc/71/34/04/181713404.db2.gz CUIKPIZHNUMZRX-UHFFFAOYSA-N 0 0 218.256 1.702 10 10 BDCERN Nc1ccc(O)c(CNC(=O)C2CC2)c1 ZINC000036737562 181720307 /nfs/dbraw/zinc/72/03/07/181720307.db2.gz NWKYCGLTDBOTFB-UHFFFAOYSA-N 0 0 206.245 1.001 10 10 BDCERN Nc1ccc(CNc2nncs2)cc1 ZINC000069967652 374104058 /nfs/dbraw/zinc/10/40/58/374104058.db2.gz HSSDSLMJONSCCK-UHFFFAOYSA-N 0 0 206.274 1.732 10 10 BDCERN O=C1C=CC(=NNc2nc[nH]n2)C=C1O ZINC000039096530 183267549 /nfs/dbraw/zinc/26/75/49/183267549.db2.gz YYMALRHIYLJBLY-ACCUITESSA-N 0 0 205.177 1.631 10 10 BDCERN CCCN(CCC(=O)NC)c1ccc(N)cc1 ZINC000063115906 169137736 /nfs/dbraw/zinc/13/77/36/169137736.db2.gz XEJUTIFKWZQUTO-UHFFFAOYSA-N 0 0 235.331 1.621 10 10 BDCERN Oc1cc2c(cc1CNCC(F)(F)F)OCO2 ZINC000042878980 183261204 /nfs/dbraw/zinc/26/12/04/183261204.db2.gz BGLSUUDUMQNASO-UHFFFAOYSA-N 0 0 249.188 1.773 10 10 BDCERN [O-][n+]1onc2c1cc(Cl)cc2Cl ZINC000003120499 183318572 /nfs/dbraw/zinc/31/85/72/183318572.db2.gz YRYFARJTRVFXCT-UHFFFAOYSA-N 0 0 205.000 1.768 10 10 BDCERN CCOCCOCCOc1ccc(N)cc1 ZINC000036985901 383925320 /nfs/dbraw/zinc/92/53/20/383925320.db2.gz ZPPAIDISWIOLFL-UHFFFAOYSA-N 0 0 225.288 1.701 10 10 BDCERN CN/C(C)=C(/C(=O)OC)c1cc(O)ccc1O ZINC000103638481 384782703 /nfs/dbraw/zinc/78/27/03/384782703.db2.gz BIOSDAQORNLDHA-YRNVUSSQSA-N 0 0 237.255 1.221 10 10 BDCERN Nc1ccc(Cc2n[nH]c([C@@H]3CCCO3)n2)cc1 ZINC000072236636 384840782 /nfs/dbraw/zinc/84/07/82/384840782.db2.gz NGOORZPGNYQQAT-NSHDSACASA-N 0 0 244.298 1.829 10 10 BDCERN CN(C)c1ccc(-c2nc(CO)c[nH]2)cc1 ZINC000058824289 385023955 /nfs/dbraw/zinc/02/39/55/385023955.db2.gz HCBSICDOAPDTPK-UHFFFAOYSA-N 0 0 217.272 1.635 10 10 BDCERN C[C@H]1OCC[C@@H]1NC(=O)c1cccc(O)c1O ZINC000126508846 387037112 /nfs/dbraw/zinc/03/71/12/387037112.db2.gz CNUADYGAVWWVED-APPZFPTMSA-N 0 0 237.255 1.005 10 10 BDCERN CC1(C)CN(c2ccc(N)cc2)CCO1 ZINC000036232019 132341078 /nfs/dbraw/zinc/34/10/78/132341078.db2.gz HMKMRQDSTJZHER-UHFFFAOYSA-N 0 0 206.289 1.884 10 10 BDCERN Nc1ccc(N2CCC3(CC2)OCCO3)cc1 ZINC000062153022 132387379 /nfs/dbraw/zinc/38/73/79/132387379.db2.gz WAEJORAVOVDHMH-UHFFFAOYSA-N 0 0 234.299 1.612 10 10 BDCERN CN1CCc2cc(CNC(=O)C3CC3)ccc21 ZINC000169807982 398031695 /nfs/dbraw/zinc/03/16/95/398031695.db2.gz AHQXIQUUNAVFDY-UHFFFAOYSA-N 0 0 230.311 1.705 10 10 BDCERN CC(C)S(=O)(=O)NCc1ccc(N)cc1 ZINC000037657711 167319904 /nfs/dbraw/zinc/31/99/04/167319904.db2.gz FASVBNNXYXGMCD-UHFFFAOYSA-N 0 0 228.317 1.097 10 10 BDCERN CCN(c1cc2c(cc1N)OCC(=O)N2)C(C)C ZINC000057476729 169941021 /nfs/dbraw/zinc/94/10/21/169941021.db2.gz AOSWVHYZKPBRPP-UHFFFAOYSA-N 0 0 249.314 1.834 10 10 BDCERN CCOC(=O)CNCc1cccc(C)c1O ZINC000083352592 170225704 /nfs/dbraw/zinc/22/57/04/170225704.db2.gz OJWYUZWDQFJOAF-UHFFFAOYSA-N 0 0 223.272 1.353 10 10 BDCERN CCOC(=O)CN[C@H](C)c1cc(C)ccc1O ZINC000037563779 170226190 /nfs/dbraw/zinc/22/61/90/170226190.db2.gz OGTAFMZNZQHLOE-SNVBAGLBSA-N 0 0 237.299 1.914 10 10 BDCERN CC[C@H](C)N(C)C(=O)COc1ccc(N)cc1 ZINC000048457686 171301746 /nfs/dbraw/zinc/30/17/46/171301746.db2.gz JYNAFMIOSNWABE-JTQLQIEISA-N 0 0 236.315 1.905 10 10 BDCERN CN(C(=O)c1ccnn1C)c1ccc(N)cc1 ZINC000061665233 172345157 /nfs/dbraw/zinc/34/51/57/172345157.db2.gz YESSMPHCAXJGSS-UHFFFAOYSA-N 0 0 230.271 1.279 10 10 BDCERN CN1CCc2cc([C@@H](N)c3ncon3)ccc21 ZINC000050287908 173171288 /nfs/dbraw/zinc/17/12/88/173171288.db2.gz XVLSVMJFKWERKF-LLVKDONJSA-N 0 0 230.271 1.110 10 10 BDCERN COCCN(C)C(=O)Nc1ccc(N)cc1 ZINC000042460359 174272212 /nfs/dbraw/zinc/27/22/12/174272212.db2.gz BMRUOZHQBPQXPT-UHFFFAOYSA-N 0 0 223.276 1.379 10 10 BDCERN COc1cc(C=O)c(N(C)C)cc1OC ZINC000075617761 174976169 /nfs/dbraw/zinc/97/61/69/174976169.db2.gz ZEQBOZAFLBEOKR-UHFFFAOYSA-N 0 0 209.245 1.582 10 10 BDCERN COc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)[O-])c(O)c1 ZINC000049355512 175177918 /nfs/dbraw/zinc/17/79/18/175177918.db2.gz ACERDJRXNCVIFM-HTQZYQBOSA-N 0 0 239.271 1.525 10 10 BDCERN C[C@@H]1CC(=O)N(c2ccc(N)cc2)C1=O ZINC000038051752 176049184 /nfs/dbraw/zinc/04/91/84/176049184.db2.gz XVXFKSNSLOKUQQ-SSDOTTSWSA-N 0 0 204.229 1.168 10 10 BDCERN C[C@@H]1CC(=O)NN=C1c1ccc(O)c(Cl)c1 ZINC000082304797 176050271 /nfs/dbraw/zinc/05/02/71/176050271.db2.gz QESHWCUECRKCLU-ZCFIWIBFSA-N 0 0 238.674 1.906 10 10 BDCERN C[C@@H]1CN(c2ccc(N)cc2)CCCO1 ZINC000061916732 176318943 /nfs/dbraw/zinc/31/89/43/176318943.db2.gz WUYWASADPPCJHB-SNVBAGLBSA-N 0 0 206.289 1.884 10 10 BDCERN C[C@H]1C[C@@H]1NC(=O)Nc1ccc(N)cc1 ZINC000052295224 177348386 /nfs/dbraw/zinc/34/83/86/177348386.db2.gz PQYYKUAAVABDME-XVKPBYJWSA-N 0 0 205.261 1.799 10 10 BDCERN Nc1ccc(CCC(=O)N(CCO)C2CC2)cc1 ZINC000038051732 527479901 /nfs/dbraw/zinc/47/99/01/527479901.db2.gz RSYYLCUCEVYNPE-UHFFFAOYSA-N 0 0 248.326 1.185 10 10 BDCERN COc1ccc(N2CCC(=O)CC2)cc1OC ZINC000019430969 536668393 /nfs/dbraw/zinc/66/83/93/536668393.db2.gz VRXMKFPAUBCYIB-UHFFFAOYSA-N 0 0 235.283 1.873 10 10 BDCERN Cc1nnc(CCc2ccc(N)cc2)n1C ZINC000082535633 566410454 /nfs/dbraw/zinc/41/04/54/566410454.db2.gz HWHDJFHITVHALW-UHFFFAOYSA-N 0 0 216.288 1.491 10 10 BDCERN [O-]c1c(F)cc(Cl)cc1C[NH2+][C@@H]1C[C@H]1CO ZINC000309517521 632435709 /nfs/dbraw/zinc/43/57/09/632435709.db2.gz AIYQZEOOFYLJGN-OIBJUYFYSA-N 0 0 245.681 1.655 10 10 BDCERN CN1CCC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158732964 641648739 /nfs/dbraw/zinc/64/87/39/641648739.db2.gz MXHMJWAGZZSWBY-LLVKDONJSA-N 0 0 238.306 1.715 10 10 BDCERN C[C@H](O)[C@H](C)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708505657 712212028 /nfs/dbraw/zinc/21/20/28/712212028.db2.gz YUNIDKMUHHOEBJ-BQBZGAKWSA-N 0 0 231.242 1.529 10 10 BDCERN CC[C@H]([NH2+]Cc1cccc(F)c1[O-])C(=O)NC ZINC000700468972 711993615 /nfs/dbraw/zinc/99/36/15/711993615.db2.gz JAMZFGQRQKISMJ-JTQLQIEISA-N 0 0 240.278 1.146 10 10 BDCERN C[C@@H]1[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000719617522 712816881 /nfs/dbraw/zinc/81/68/81/712816881.db2.gz ILTLCUYFICJXSX-SKDRFNHKSA-N 0 0 238.306 1.714 10 10 BDCERN CNC(=O)c1cncc(Oc2ccc(N)cc2)c1 ZINC000148413771 342791084 /nfs/dbraw/zinc/79/10/84/342791084.db2.gz IODZGAHBSHWDNZ-UHFFFAOYSA-N 0 0 243.266 1.816 10 10 BDCERN [NH3+][C@@H](CO)c1c([O-])c(F)ccc1C(F)(F)F ZINC000072198875 343068991 /nfs/dbraw/zinc/06/89/91/343068991.db2.gz BCKOPDRRYLGLHG-LURJTMIESA-N 0 0 239.168 1.542 10 10 BDCERN O=[N+]([O-])c1ccc(F)c([C@H]2CCC[NH2+]2)c1[O-] ZINC000072202400 343071886 /nfs/dbraw/zinc/07/18/86/343071886.db2.gz QAKHMOUZHXMUSJ-SSDOTTSWSA-N 0 0 226.207 1.864 10 10 BDCERN O=C(CN1CCCCC1)c1ccc(O)c(O)c1 ZINC000033639811 343258367 /nfs/dbraw/zinc/25/83/67/343258367.db2.gz OGBFXNKNAJHTID-UHFFFAOYSA-N 0 0 235.283 1.766 10 10 BDCERN CNc1cc(Nc2ccc(N)cc2)ncn1 ZINC000258713511 345782956 /nfs/dbraw/zinc/78/29/56/345782956.db2.gz SSZTWJDKXLHAIM-UHFFFAOYSA-N 0 0 215.260 1.844 10 10 BDCERN Nc1ccccc1C(=O)C(=O)c1ccncc1 ZINC000145136490 345930467 /nfs/dbraw/zinc/93/04/67/345930467.db2.gz BTPDRDQFTNJHTP-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN Nc1ccccc1C(=O)C(=O)c1cccnc1 ZINC000145516386 345938089 /nfs/dbraw/zinc/93/80/89/345938089.db2.gz BAPDUPYJYZKNHU-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN CSc1ccc(O)c([C@H]([NH3+])C(=O)[O-])c1 ZINC000072196206 191004920 /nfs/dbraw/zinc/00/49/20/191004920.db2.gz OERBJVLIBSRQAU-QMMMGPOBSA-N 0 0 213.258 1.199 10 10 BDCERN Cn1cnnc1Sc1ncc(N)s1 ZINC000226767647 350452813 /nfs/dbraw/zinc/45/28/13/350452813.db2.gz SHDCEVCVZMGTBM-UHFFFAOYSA-N 0 0 213.291 1.005 10 10 BDCERN [NH3+][C@@H](CF)c1c([O-])cc(F)c(F)c1F ZINC000306728155 350898677 /nfs/dbraw/zinc/89/86/77/350898677.db2.gz BKGMVTYGJOIMDE-BYPYZUCNSA-N 0 0 209.142 1.779 10 10 BDCERN Cc1occc1C(=O)NCc1cc(N)ccc1O ZINC000036737535 180538056 /nfs/dbraw/zinc/53/80/56/180538056.db2.gz TUJMNQXOSBWQGL-UHFFFAOYSA-N 0 0 246.266 1.806 10 10 BDCERN CCCn1cnnc1Cc1ccc(N)cc1 ZINC000054497987 188300402 /nfs/dbraw/zinc/30/04/02/188300402.db2.gz XWCJIEPLKCRROW-UHFFFAOYSA-N 0 0 216.288 1.861 10 10 BDCERN C[C@@H](O)CCn1ccc2cc(N)ccc21 ZINC000133754127 538603508 /nfs/dbraw/zinc/60/35/08/538603508.db2.gz QGJPWIRRSJDBSO-SECBINFHSA-N 0 0 204.273 1.994 10 10 BDCERN Cc1ccc(C)n1-c1cc(CO)n(C)n1 ZINC000584619028 358285303 /nfs/dbraw/zinc/28/53/03/358285303.db2.gz ARUWORCCIDNQLK-UHFFFAOYSA-N 0 0 205.261 1.320 10 10 BDCERN Cc1ccc(C)n1-c1cc(C=O)n(C)n1 ZINC000584619493 358286076 /nfs/dbraw/zinc/28/60/76/358286076.db2.gz QZLZDBJXXMOVFJ-UHFFFAOYSA-N 0 0 203.245 1.640 10 10 BDCERN CC1=S(Cc2ccccc2O)N(N)N=C1 ZINC000584650977 358305543 /nfs/dbraw/zinc/30/55/43/358305543.db2.gz MYMXXXMPWJOXSY-UHFFFAOYSA-N 0 0 223.301 1.282 10 10 BDCERN Nc1ccc(CCNc2cccnn2)cc1 ZINC000052831689 181705085 /nfs/dbraw/zinc/70/50/85/181705085.db2.gz RGKJVVIKSIEZEM-UHFFFAOYSA-N 0 0 214.272 1.713 10 10 BDCERN Nc1ccc(CN2CCCNC2=O)cc1 ZINC000043323224 181706615 /nfs/dbraw/zinc/70/66/15/181706615.db2.gz AVMALBAKHIHJMN-UHFFFAOYSA-N 0 0 205.261 1.184 10 10 BDCERN Nc1ccc(Nc2ccc(N)cn2)nc1 ZINC000005425398 181720371 /nfs/dbraw/zinc/72/03/71/181720371.db2.gz JVRBFCPMIHJUPC-UHFFFAOYSA-N 0 0 201.233 1.385 10 10 BDCERN Nc1cnc(Sc2ncns2)s1 ZINC000226769127 371741728 /nfs/dbraw/zinc/74/17/28/371741728.db2.gz AUDJDVSYDDIBJE-UHFFFAOYSA-N 0 0 216.316 1.728 10 10 BDCERN Oc1ccc([C@H](O)c2ccccc2)c(O)c1O ZINC000020030790 183278211 /nfs/dbraw/zinc/27/82/11/183278211.db2.gz GYLUPHZKMWXEEQ-LLVKDONJSA-N 0 0 232.235 1.885 10 10 BDCERN Cc1ccc(C(=O)N[C@H]2C[C@@H]2C)c(O)c1O ZINC000179476487 385468651 /nfs/dbraw/zinc/46/86/51/385468651.db2.gz BFRDIYZAYTTXIS-CBAPKCEASA-N 0 0 221.256 1.544 10 10 BDCERN C[C@@H]1OCC[C@@H]1NC(=O)c1cccc(O)c1O ZINC000126509078 387036829 /nfs/dbraw/zinc/03/68/29/387036829.db2.gz CNUADYGAVWWVED-CBAPKCEASA-N 0 0 237.255 1.005 10 10 BDCERN CC1(C)COCCN1c1ccc(N)cc1 ZINC000042461645 132352300 /nfs/dbraw/zinc/35/23/00/132352300.db2.gz VHDJRVKUKYXSEB-UHFFFAOYSA-N 0 0 206.289 1.884 10 10 BDCERN CCOCC(=O)N(CC)Cc1ccc(N)cc1 ZINC000035361053 170338952 /nfs/dbraw/zinc/33/89/52/170338952.db2.gz RRZFEFQBRYFSAM-UHFFFAOYSA-N 0 0 236.315 1.654 10 10 BDCERN CN1CCN(C(=O)Nc2ccc(N)cc2)CC1 ZINC000035407509 173068710 /nfs/dbraw/zinc/06/87/10/173068710.db2.gz MMKUNLQQBDAVRV-UHFFFAOYSA-N 0 0 234.303 1.048 10 10 BDCERN CN1CCN(CCc2ccc(N)cc2)C1=O ZINC000052885423 173083309 /nfs/dbraw/zinc/08/33/09/173083309.db2.gz FISYWSGYGULMQZ-UHFFFAOYSA-N 0 0 219.288 1.179 10 10 BDCERN CN1CCc2cc(O)c(O)c3c2[C@H]1CC3=O ZINC000039098077 173172766 /nfs/dbraw/zinc/17/27/66/173172766.db2.gz QJZXVGUIICOKKV-SSDOTTSWSA-N 0 0 219.240 1.213 10 10 BDCERN COCCO[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019394658 174366774 /nfs/dbraw/zinc/36/67/74/174366774.db2.gz UYPFQTRJIRRCMY-SECBINFHSA-N 0 0 238.287 1.259 10 10 BDCERN COc1cc(OC)c(C(=O)C(C)=O)cc1OC ZINC000014817963 175006065 /nfs/dbraw/zinc/00/60/65/175006065.db2.gz UUZQHDNTPXKEID-UHFFFAOYSA-N 0 0 238.239 1.484 10 10 endogenous,in-man BDCERN COc1cccc(CNc2cnns2)c1O ZINC000083364656 175268861 /nfs/dbraw/zinc/26/88/61/175268861.db2.gz KSNPPUFITFAZSR-UHFFFAOYSA-N 0 0 237.284 1.864 10 10 BDCERN COc1cccc(CNc2nncs2)c1O ZINC000083364662 175269440 /nfs/dbraw/zinc/26/94/40/175269440.db2.gz XGFJLPXVYWAKOF-UHFFFAOYSA-N 0 0 237.284 1.864 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)COc1ccc(N)cc1 ZINC000052268617 176399910 /nfs/dbraw/zinc/39/99/10/176399910.db2.gz SGZGSYJNUBFGHJ-KCJUWKMLSA-N 0 0 220.272 1.172 10 10 BDCERN CN1CCCc2cc(C[NH2+]CCC(=O)[O-])ccc21 ZINC000050286443 536397014 /nfs/dbraw/zinc/39/70/14/536397014.db2.gz QZDGCNGKPFYZGY-UHFFFAOYSA-N 0 0 248.326 1.633 10 10 BDCERN CC/C=C1/SC(/C(=C\CC)C(N)=O)=NC1=O ZINC000083310069 639851781 /nfs/dbraw/zinc/85/17/81/639851781.db2.gz PQCKCPYZIJPBMO-CGXWXWIYSA-N 0 0 238.312 1.774 10 10 BDCERN COC1CC(NC(=O)c2cccc(O)c2O)C1 ZINC000229417950 640954331 /nfs/dbraw/zinc/95/43/31/640954331.db2.gz OOWOHYBKCCVRLM-UHFFFAOYSA-N 0 0 237.255 1.005 10 10 BDCERN C[C@@H](O)[C@H](C)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708505659 712211843 /nfs/dbraw/zinc/21/18/43/712211843.db2.gz YUNIDKMUHHOEBJ-NKWVEPMBSA-N 0 0 231.242 1.529 10 10 BDCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])CO)c1 ZINC000072197905 178060431 /nfs/dbraw/zinc/06/04/31/178060431.db2.gz QZZOFFSACRWEPA-MRVPVSSYSA-N 0 0 201.653 1.346 10 10 BDCERN [NH3+][C@H](CO)c1c([O-])c(F)ccc1C(F)(F)F ZINC000072198874 343069250 /nfs/dbraw/zinc/06/92/50/343069250.db2.gz BCKOPDRRYLGLHG-ZCFIWIBFSA-N 0 0 239.168 1.542 10 10 BDCERN O=C([O-])c1ccc(F)c([C@@H]2CCC[NH2+]2)c1O ZINC000072202371 343071899 /nfs/dbraw/zinc/07/18/99/343071899.db2.gz JOWLDHSPOQWIIW-QMMMGPOBSA-N 0 0 225.219 1.654 10 10 BDCERN Nc1ccc2c(c1)C(=O)c1cc(N)ccc1C2=O ZINC000031483469 343219650 /nfs/dbraw/zinc/21/96/50/343219650.db2.gz KJNHYKBXQOSFJR-UHFFFAOYSA-N 0 0 238.246 1.626 10 10 in-vivo BDCERN COC[C@@H]1CN(c2ccc(N)cc2)C[C@@H]1C ZINC000409433593 343829154 /nfs/dbraw/zinc/82/91/54/343829154.db2.gz YOKRXZNNSLJWBG-QWRGUYRKSA-N 0 0 220.316 1.988 10 10 BDCERN C[C@@H]1CN(c2ccc(N)cc2)C[C@H]1CO ZINC000409433735 343830380 /nfs/dbraw/zinc/83/03/80/343830380.db2.gz ZBTSKTOTORIABK-ZJUUUORDSA-N 0 0 206.289 1.333 10 10 BDCERN OCCn1ccn2nc(-c3cccnc3)cc12 ZINC000409437039 343842402 /nfs/dbraw/zinc/84/24/02/343842402.db2.gz BUJONPGOJJXTBK-UHFFFAOYSA-N 0 0 228.255 1.190 10 10 BDCERN COC[C@H]1CCN(c2ccc(N)cc2)C1 ZINC000081040949 345900616 /nfs/dbraw/zinc/90/06/16/345900616.db2.gz BJLWLLZLQIWKOI-JTQLQIEISA-N 0 0 206.289 1.742 10 10 BDCERN CN(C)c1ccc([C@@](C)([NH3+])C(=O)[O-])cc1 ZINC000037902554 350290918 /nfs/dbraw/zinc/29/09/18/350290918.db2.gz UVKHEFTVFPHCIC-LLVKDONJSA-N 0 0 208.261 1.011 10 10 BDCERN Nc1cnc(Sc2cnccn2)s1 ZINC000226768677 350452890 /nfs/dbraw/zinc/45/28/90/350452890.db2.gz VBKCUYKBROLSNP-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN Cc1oncc1C(=O)N(C)c1ccc(N)cc1 ZINC000034939046 188284778 /nfs/dbraw/zinc/28/47/78/188284778.db2.gz SOLPOOLXLMNOLZ-UHFFFAOYSA-N 0 0 231.255 1.842 10 10 BDCERN CC(C)N(CCO)C(=O)Nc1ccc(N)cc1 ZINC000042481035 188293596 /nfs/dbraw/zinc/29/35/96/188293596.db2.gz IHYWHDDVDFQHFM-UHFFFAOYSA-N 0 0 237.303 1.503 10 10 BDCERN O=C(C1=C(O)C(=O)CCC1)C(F)(F)F ZINC000122645917 538114922 /nfs/dbraw/zinc/11/49/22/538114922.db2.gz CLOLCNMFFLMEGX-BYPYZUCNSA-N 0 0 208.135 1.056 10 10 BDCERN COc1cc(N)ccc1N1C(=O)C[C@H](C)C1=O ZINC000103104289 188323702 /nfs/dbraw/zinc/32/37/02/188323702.db2.gz QVPSEVAIHIZISV-ZETCQYMHSA-N 0 0 234.255 1.177 10 10 BDCERN NC(=O)c1ccc(COc2ccc(N)cc2)cc1 ZINC000019517323 181296147 /nfs/dbraw/zinc/29/61/47/181296147.db2.gz JXDHOCRNOMWLBQ-UHFFFAOYSA-N 0 0 242.278 1.947 10 10 BDCERN [N-]=[N+]=NC1=C(Cl)C(=O)N2CCCO[C@H]12 ZINC000238517373 361133729 /nfs/dbraw/zinc/13/37/29/361133729.db2.gz OURXWVOJOGWMOK-SSDOTTSWSA-N 0 0 214.612 1.336 10 10 BDCERN C[C@@H](c1cc(F)ccc1O)N1CCOCC1 ZINC000132448524 371825045 /nfs/dbraw/zinc/82/50/45/371825045.db2.gz GMDLFOHNCUKRQI-VIFPVBQESA-N 0 0 225.263 1.925 10 10 BDCERN CCCN(C)c1cc2c(cc1N)NC(=O)CC2 ZINC000035341468 169088219 /nfs/dbraw/zinc/08/82/19/169088219.db2.gz WRFPNHIMGYIIHI-UHFFFAOYSA-N 0 0 233.315 2.000 10 10 BDCERN CCCN(C)c1cc2c(cc1N)OCCO2 ZINC000037097952 169088339 /nfs/dbraw/zinc/08/83/39/169088339.db2.gz XJHFPLUNIAXNJR-UHFFFAOYSA-N 0 0 222.288 1.886 10 10 BDCERN Oc1ccc(CCNCC(F)(F)F)cc1O ZINC000031417640 183269436 /nfs/dbraw/zinc/26/94/36/183269436.db2.gz ZRTODHMSYNCMQW-UHFFFAOYSA-N 0 0 235.205 1.792 10 10 BDCERN Oc1ccc(CNCc2nccs2)cc1O ZINC000040444010 183270926 /nfs/dbraw/zinc/27/09/26/183270926.db2.gz YVNFOHHRWNFDEE-UHFFFAOYSA-N 0 0 236.296 1.844 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCCn1cccn1 ZINC000135887931 183255665 /nfs/dbraw/zinc/25/56/65/183255665.db2.gz LAGXFTQDSJKIDL-UHFFFAOYSA-N 0 0 249.289 1.908 10 10 BDCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])[C@H](C)CO ZINC000163176640 384760764 /nfs/dbraw/zinc/76/07/64/384760764.db2.gz YTXHPVXHKPSZHC-RKDXNWHRSA-N 0 0 227.279 1.638 10 10 BDCERN [NH3+][C@H](CO)c1cc(Cl)cc(F)c1[O-] ZINC000072198008 384809837 /nfs/dbraw/zinc/80/98/37/384809837.db2.gz QSJVBLLVTJIPLX-SSDOTTSWSA-N 0 0 205.616 1.177 10 10 BDCERN [NH3+][C@H](CCF)c1cc([N+](=O)[O-])ccc1[O-] ZINC000575439061 387122301 /nfs/dbraw/zinc/12/23/01/387122301.db2.gz RHPGEMGJYSMJCM-MRVPVSSYSA-N 0 0 214.196 1.660 10 10 BDCERN CC(C)C(=O)NCc1ccc2c(c1)CCN2C ZINC000169808509 398031775 /nfs/dbraw/zinc/03/17/75/398031775.db2.gz SLJOZNHZNRRAND-UHFFFAOYSA-N 0 0 232.327 1.951 10 10 BDCERN Nc1ccc(NC(=O)c2cc(N)cc(N)c2)cc1 ZINC000100724278 410301729 /nfs/dbraw/zinc/30/17/29/410301729.db2.gz HWYQOMOHBPPWSI-UHFFFAOYSA-N 0 0 242.282 1.686 10 10 BDCERN CC(C)NC(=O)N(C)Cc1ccc(N)cc1 ZINC000035360342 167067744 /nfs/dbraw/zinc/06/77/44/167067744.db2.gz RMOUXBIIVKXXKH-UHFFFAOYSA-N 0 0 221.304 1.819 10 10 BDCERN CCN1N=C(C)CC(c2cccn2C)=N1 ZINC000039100973 170040636 /nfs/dbraw/zinc/04/06/36/170040636.db2.gz GWZCBQQQISDFST-UHFFFAOYSA-N 0 0 204.277 1.831 10 10 BDCERN CCOC(=O)[C@H](NC)c1ccccc1O ZINC000076186994 170277634 /nfs/dbraw/zinc/27/76/34/170277634.db2.gz CYLJDJOLOGYTDA-SNVBAGLBSA-N 0 0 209.245 1.216 10 10 BDCERN CCn1c(C)nnc1COc1ccc(N)cc1 ZINC000104307649 172141022 /nfs/dbraw/zinc/14/10/22/172141022.db2.gz ARUXGKLIEPFQKC-UHFFFAOYSA-N 0 0 232.287 1.768 10 10 BDCERN CN(CC(=O)N(C)c1ccc(N)cc1)C1CC1 ZINC000037273172 172308030 /nfs/dbraw/zinc/30/80/30/172308030.db2.gz XZZKIFJUDHGPSE-UHFFFAOYSA-N 0 0 233.315 1.326 10 10 BDCERN CN(CC1CC1)c1cc2c(cc1N)NC(=O)CC2 ZINC000037925030 172653158 /nfs/dbraw/zinc/65/31/58/172653158.db2.gz TYOMFDZLDHQMJS-UHFFFAOYSA-N 0 0 245.326 2.000 10 10 BDCERN CN1CCN(Cc2ccc(N)cc2)C1=O ZINC000052885393 173086329 /nfs/dbraw/zinc/08/63/29/173086329.db2.gz ANMMLILOOYHRGR-UHFFFAOYSA-N 0 0 205.261 1.136 10 10 BDCERN CN1CCO[C@@H](c2ccc(O)c(O)c2)C1 ZINC000039096926 173103144 /nfs/dbraw/zinc/10/31/44/173103144.db2.gz IOWVGBMUHBTJHU-LLVKDONJSA-N 0 0 209.245 1.101 10 10 BDCERN COCCOC(=O)N=NC(=O)OCCOC ZINC000256090380 174343654 /nfs/dbraw/zinc/34/36/54/174343654.db2.gz PGHKJMVOHWKSLJ-UHFFFAOYSA-N 0 0 234.208 1.005 10 10 BDCERN COc1cc2c(cc1OC)N(C)CCCN2 ZINC000076672384 175024806 /nfs/dbraw/zinc/02/48/06/175024806.db2.gz RTKVXOGYTASEMR-UHFFFAOYSA-N 0 0 222.288 1.956 10 10 BDCERN COc1ccc([C@@H](C)[NH2+][C@@H](C)C(=O)[O-])c(O)c1 ZINC000049355505 175176558 /nfs/dbraw/zinc/17/65/58/175176558.db2.gz ACERDJRXNCVIFM-SFYZADRCSA-N 0 0 239.271 1.525 10 10 BDCERN C[C@@H](Oc1ccc(N)cc1)C(=O)N(C)C ZINC000020388164 176005087 /nfs/dbraw/zinc/00/50/87/176005087.db2.gz VMQOZVOAGGLJSR-MRVPVSSYSA-N 0 0 208.261 1.124 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)CCc1ccc(N)cc1 ZINC000052268514 176399942 /nfs/dbraw/zinc/39/99/42/176399942.db2.gz DMVGBLIFFLLJJU-SKDRFNHKSA-N 0 0 218.300 1.726 10 10 BDCERN C[C@H]1C[C@H]1NC(=O)Nc1ccc(N)cc1 ZINC000052295229 177384311 /nfs/dbraw/zinc/38/43/11/177384311.db2.gz PQYYKUAAVABDME-OIBJUYFYSA-N 0 0 205.261 1.799 10 10 BDCERN C[C@@H](CO)Cn1ccc2cc(N)ccc21 ZINC000161947371 632461956 /nfs/dbraw/zinc/46/19/56/632461956.db2.gz FPDDHQHCDCZFOU-SECBINFHSA-N 0 0 204.273 1.852 10 10 BDCERN CN1CCC[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158732791 641648807 /nfs/dbraw/zinc/64/88/07/641648807.db2.gz MXHMJWAGZZSWBY-NSHDSACASA-N 0 0 238.306 1.715 10 10 BDCERN CO[C@@](C)(CO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000702538771 712055226 /nfs/dbraw/zinc/05/52/26/712055226.db2.gz WGXQBSAFLIMADI-GFCCVEGCSA-N 0 0 243.278 1.018 10 10 BDCERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](Cc2ccccc2O)C1 ZINC000399049894 951628173 /nfs/dbraw/zinc/62/81/73/951628173.db2.gz KPTNWSISZYHDPU-PWSUYJOCSA-N 0 0 249.310 1.935 10 10 BDCERN Cc1cc(COc2ccc(N)cc2)n[nH]1 ZINC000066139761 178049676 /nfs/dbraw/zinc/04/96/76/178049676.db2.gz UXCQYZTYZBUNSP-UHFFFAOYSA-N 0 0 203.245 1.879 10 10 BDCERN Cc1cc(N)ccc1N1C(=O)C[C@H](C)C1=O ZINC000038051753 178105511 /nfs/dbraw/zinc/10/55/11/178105511.db2.gz PBVWEQNKSUZRHB-QMMMGPOBSA-N 0 0 218.256 1.477 10 10 BDCERN Cc1cc(Oc2ccc(N)cc2)n2ncnc2n1 ZINC000035663749 178214030 /nfs/dbraw/zinc/21/40/30/178214030.db2.gz OTITVQVHHWHNBW-UHFFFAOYSA-N 0 0 241.254 1.807 10 10 BDCERN CCc1ccn(CC(=O)c2ccc(O)c(O)c2)n1 ZINC000504685821 529623761 /nfs/dbraw/zinc/62/37/61/529623761.db2.gz AWZPBHMCBBWVGC-UHFFFAOYSA-N 0 0 246.266 1.740 10 10 BDCERN Nc1ccc(OC[C@H](O)C(F)(F)F)cc1 ZINC000082681443 362100340 /nfs/dbraw/zinc/10/03/40/362100340.db2.gz WRDFYYGQXWDIEK-QMMMGPOBSA-N 0 0 221.178 1.571 10 10 BDCERN COc1c(O)c(O)c2oc(=O)ccc2c1OC ZINC000238779558 343258474 /nfs/dbraw/zinc/25/84/74/343258474.db2.gz XVBXPUOVCFQYRK-UHFFFAOYSA-N 0 0 238.195 1.221 10 10 BDCERN C[NH2+]Cc1cccc(Br)c1[O-] ZINC000042303347 343434017 /nfs/dbraw/zinc/43/40/17/343434017.db2.gz MMNVLVQNACCDJS-UHFFFAOYSA-N 0 0 216.078 1.874 10 10 BDCERN C[C@H](O)[C@H]1CCCN1c1ccc(N)cc1 ZINC000409426776 343798873 /nfs/dbraw/zinc/79/88/73/343798873.db2.gz IRHNDIUKANLSKC-JOYOIKCWSA-N 0 0 206.289 1.618 10 10 BDCERN Nc1ccc(N2CC[C@@H]3COC[C@H]3C2)cc1 ZINC000409432402 343826102 /nfs/dbraw/zinc/82/61/02/343826102.db2.gz VGPWAEKNWKIKCS-GHMZBOCLSA-N 0 0 218.300 1.742 10 10 BDCERN COc1c(Br)ccc(O)c1O ZINC000215651296 349905942 /nfs/dbraw/zinc/90/59/42/349905942.db2.gz GLBSIZFHQUXIAP-UHFFFAOYSA-N 0 0 219.034 1.869 10 10 BDCERN C[C@H]1OCC[C@@H]1Sc1ncc(N)s1 ZINC000235665197 344974644 /nfs/dbraw/zinc/97/46/44/344974644.db2.gz IHFHTDSGPIOONE-RITPCOANSA-N 0 0 216.331 1.995 10 10 BDCERN [NH3+][C@H](Cn1ccnc1)c1ccccc1O ZINC000011848852 345031356 /nfs/dbraw/zinc/03/13/56/345031356.db2.gz LXDVDJUFXHBMEM-SNVBAGLBSA-N 0 0 203.245 1.289 10 10 BDCERN Cc1noc(CNc2ccc(N)cc2)n1 ZINC000044987841 180489444 /nfs/dbraw/zinc/48/94/44/180489444.db2.gz RXUCERPCICUWTQ-UHFFFAOYSA-N 0 0 204.233 1.572 10 10 BDCERN CCOC(OCC)[C@H]1CCCC(=O)C1=O ZINC000122647526 538105691 /nfs/dbraw/zinc/10/56/91/538105691.db2.gz WRJLBRRPLUXXJL-QMMMGPOBSA-N 0 0 214.261 1.324 10 10 BDCERN NC(=O)c1ccc(Nc2ccc(N)cn2)cc1 ZINC000019951055 181301506 /nfs/dbraw/zinc/30/15/06/181301506.db2.gz RXFAFKZBQHFSHC-UHFFFAOYSA-N 0 0 228.255 1.506 10 10 BDCERN Oc1cc2c(c(O)c1O)CCc1c[nH]nc1-2 ZINC000048523680 368377403 /nfs/dbraw/zinc/37/74/03/368377403.db2.gz BUAZSFPQWZOWHP-UHFFFAOYSA-N 0 0 218.212 1.292 10 10 BDCERN Nc1ccc2c(c1)C(=O)C(=O)c1cc(N)ccc1-2 ZINC000002369677 368799219 /nfs/dbraw/zinc/79/92/19/368799219.db2.gz FIPYLFQPDJPOKA-UHFFFAOYSA-N 0 0 238.246 1.897 10 10 BDCERN Nc1ccc(C(=O)NCc2ccccc2O)cc1 ZINC000076262594 181700885 /nfs/dbraw/zinc/70/08/85/181700885.db2.gz SAVCYGKHWTUYJE-UHFFFAOYSA-N 0 0 242.278 1.904 10 10 BDCERN O=C(Cn1ccnc1)c1ccc(O)c(O)c1 ZINC000013209838 182071018 /nfs/dbraw/zinc/07/10/18/182071018.db2.gz JHQYDDFNYJJOIA-UHFFFAOYSA-N 0 0 218.212 1.177 10 10 BDCERN Oc1ccc(Cl)cc1CNCc1nc[nH]n1 ZINC000037919342 183273354 /nfs/dbraw/zinc/27/33/54/183273354.db2.gz GDNRIIHLUKENFE-UHFFFAOYSA-N 0 0 238.678 1.454 10 10 BDCERN Oc1cccc(CNc2cncnc2)c1O ZINC000083348846 183291710 /nfs/dbraw/zinc/29/17/10/183291710.db2.gz BHNYQFUQPWLLLT-UHFFFAOYSA-N 0 0 217.228 1.500 10 10 BDCERN Cn1nccc1C[NH2+]Cc1cccc(F)c1[O-] ZINC000158767557 384267853 /nfs/dbraw/zinc/26/78/53/384267853.db2.gz YUXMOAYHNHWIGQ-UHFFFAOYSA-N 0 0 235.262 1.555 10 10 BDCERN C[C@H](CO)[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163176870 384762424 /nfs/dbraw/zinc/76/24/24/384762424.db2.gz YTXHPVXHKPSZHC-BDAKNGLRSA-N 0 0 227.279 1.638 10 10 BDCERN NC[C@@H]([NH3+])c1c([O-])cc(Cl)cc1Cl ZINC000072201017 384815482 /nfs/dbraw/zinc/81/54/82/384815482.db2.gz CIAXNUVXMDZZOS-ZCFIWIBFSA-N 0 0 221.087 1.658 10 10 BDCERN Nc1ccc(N2C[C@H]3CC[C@@H](C2)O3)cc1 ZINC000085539991 384955177 /nfs/dbraw/zinc/95/51/77/384955177.db2.gz WSQUKDPLTHJLPN-TXEJJXNPSA-N 0 0 204.273 1.636 10 10 BDCERN C[C@@H](CCO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165169886 385077277 /nfs/dbraw/zinc/07/72/77/385077277.db2.gz DKZUVPONLKMKQG-VIFPVBQESA-N 0 0 227.279 1.639 10 10 BDCERN Cc1c(C[NH2+]Cc2cccc(F)c2[O-])cnn1C ZINC000226618463 386349121 /nfs/dbraw/zinc/34/91/21/386349121.db2.gz VANJYFLWMVXNSD-UHFFFAOYSA-N 0 0 249.289 1.863 10 10 BDCERN COc1ccc(N2CCN(C[C@H]3CO3)CC2)cc1 ZINC000019389920 132324645 /nfs/dbraw/zinc/32/46/45/132324645.db2.gz PEFZLLLLBQLROG-AWEZNQCLSA-N 0 0 248.326 1.216 10 10 BDCERN Nc1ccc(N2CCCC[C@H]2CO)cc1 ZINC000058641175 132368427 /nfs/dbraw/zinc/36/84/27/132368427.db2.gz VVLRASGCTQMFFU-LBPRGKRZSA-N 0 0 206.289 1.620 10 10 BDCERN CCOC(=O)CNCc1ccc2c(c1)CCN2C ZINC000050286667 134655214 /nfs/dbraw/zinc/65/52/14/134655214.db2.gz VXSGXOYFRHMQQC-UHFFFAOYSA-N 0 0 248.326 1.332 10 10 BDCERN CC(C)[NH2+][C@H](C(N)=O)c1ccc(N(C)C)cc1 ZINC000037943551 167137464 /nfs/dbraw/zinc/13/74/64/167137464.db2.gz HQGRHMUZQRHLNO-LBPRGKRZSA-N 0 0 235.331 1.277 10 10 BDCERN CC(C)N1C[C@@H](O)c2cc(O)c(O)cc21 ZINC000039100456 167030293 /nfs/dbraw/zinc/03/02/93/167030293.db2.gz BEIUVJDBUQYVOV-LLVKDONJSA-N 0 0 209.245 1.360 10 10 BDCERN CCNC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000095938525 170042274 /nfs/dbraw/zinc/04/22/74/170042274.db2.gz ROFAJLXFGCLBKO-YFHOEESVSA-N 0 0 218.300 1.902 10 10 BDCERN CCOC(=O)[C@](C)(N)c1ccc(N(C)C)cc1 ZINC000037902598 170283605 /nfs/dbraw/zinc/28/36/05/170283605.db2.gz BLKQEFCCLMTPKB-CYBMUJFWSA-N 0 0 236.315 1.490 10 10 BDCERN C[C@H]1C[C@@H]1NC(=O)CCOc1ccc(N)cc1 ZINC000052268678 177346176 /nfs/dbraw/zinc/34/61/76/177346176.db2.gz QTMJURMVARXUMA-CABZTGNLSA-N 0 0 234.299 1.562 10 10 BDCERN C[C@H]1C[C@H]1C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360191 177376473 /nfs/dbraw/zinc/37/64/73/177376473.db2.gz FJYJSOFFRYBEGG-JOYOIKCWSA-N 0 0 218.300 1.883 10 10 BDCERN Nc1ccc2c(ccn2CCCCO)c1 ZINC000043445727 582763454 /nfs/dbraw/zinc/76/34/54/582763454.db2.gz LKGLXKOBKFMOKZ-UHFFFAOYSA-N 0 0 204.273 1.996 10 10 BDCERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])C(C)(C)O ZINC000309733718 633998341 /nfs/dbraw/zinc/99/83/41/633998341.db2.gz BTPADLLJDIKMDQ-MRVPVSSYSA-N 0 0 227.279 1.780 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCOC1 ZINC000165153821 640539514 /nfs/dbraw/zinc/53/95/14/640539514.db2.gz SSEJAODCAQIUBS-VIFPVBQESA-N 0 0 225.263 1.657 10 10 BDCERN CC[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1O ZINC000233941529 642712621 /nfs/dbraw/zinc/71/26/21/642712621.db2.gz KZSQYPYGNSEACQ-AAEUAGOBSA-N 0 0 249.310 1.824 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CC12CC(O)C2 ZINC000724985997 710753483 /nfs/dbraw/zinc/75/34/83/710753483.db2.gz MHTKOHGKSWMZCM-QDYJBQRPSA-N 0 0 237.274 1.534 10 10 BDCERN Nc1ccc(CC(=O)N[C@H]2CCC[C@H](O)C2)cc1 ZINC000037001013 712528824 /nfs/dbraw/zinc/52/88/24/712528824.db2.gz OPUWCTXYEVWSPX-STQMWFEESA-N 0 0 248.326 1.231 10 10 BDCERN Cc1cc(C)n(CC(=O)Nc2ccc(N)cc2)n1 ZINC000019256028 177925666 /nfs/dbraw/zinc/92/56/66/177925666.db2.gz RKQYXISXTBVHMJ-UHFFFAOYSA-N 0 0 244.298 1.721 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC1CC(O)C1 ZINC000165169765 398205838 /nfs/dbraw/zinc/20/58/38/398205838.db2.gz APKKSHNUMYGVLS-UHFFFAOYSA-N 0 0 225.263 1.392 10 10 BDCERN Cc1cc([N+](=O)[O-])c([O-])c2c1CC[C@H]2[NH3+] ZINC000026149187 178270529 /nfs/dbraw/zinc/27/05/29/178270529.db2.gz BRRXRDSIYDOCFA-SSDOTTSWSA-N 0 0 208.217 1.555 10 10 BDCERN Cc1c(N=Nc2nnc3c[nH]n(C)c2-3)cnn1C ZINC000005285802 342761666 /nfs/dbraw/zinc/76/16/66/342761666.db2.gz SPEBLJWQNVKHLP-FYWRMAATSA-N 0 0 244.262 1.754 10 10 BDCERN ON[C@@H](c1ccc(O)cc1O)C(F)(F)F ZINC000308991295 342879835 /nfs/dbraw/zinc/87/98/35/342879835.db2.gz WBNZYVZSZPMNOC-ZETCQYMHSA-N 0 0 223.150 1.680 10 10 BDCERN O=c1c(O)c(F)cc2cccc(O)c(O)c1-2 ZINC000142012921 343103937 /nfs/dbraw/zinc/10/39/37/343103937.db2.gz MMFWHFUVTFQFIS-UHFFFAOYSA-N 0 0 222.171 1.456 10 10 BDCERN Nc1ccc(N2C[C@H]3C[C@@H](C2)C3O)cc1 ZINC000409423685 343815862 /nfs/dbraw/zinc/81/58/62/343815862.db2.gz AGZOPAWJIPSBRZ-USUYBEQLSA-N 0 0 204.273 1.086 10 10 BDCERN COC[C@H]1CN(c2ccc(N)cc2)C[C@@H]1C ZINC000409433594 343829200 /nfs/dbraw/zinc/82/92/00/343829200.db2.gz YOKRXZNNSLJWBG-WDEREUQCSA-N 0 0 220.316 1.988 10 10 BDCERN CCn1ccn2nc(-c3cnccn3)cc12 ZINC000409438428 343843606 /nfs/dbraw/zinc/84/36/06/343843606.db2.gz MSRYVTKSWUJUSX-UHFFFAOYSA-N 0 0 213.244 1.613 10 10 BDCERN [O-]c1cc(F)c(F)c(F)c1[C@H]1CC[NH2+]1 ZINC000238696691 345112388 /nfs/dbraw/zinc/11/23/88/345112388.db2.gz AJXZVIRRMDMKGN-RXMQYKEDSA-N 0 0 203.163 1.844 10 10 BDCERN Nc1cc([C@@H]2CNc3ccccc3N2)[nH]n1 ZINC000616690883 345513227 /nfs/dbraw/zinc/51/32/27/345513227.db2.gz UMUFGKCSJDJALV-JTQLQIEISA-N 0 0 215.260 1.401 10 10 BDCERN Nc1cccc(C(=O)C(=O)c2cccnc2)c1 ZINC000145135258 345930583 /nfs/dbraw/zinc/93/05/83/345930583.db2.gz FSMFUXANPXZUIX-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN CCCCO[C@H]1C(=O)C(=O)[C@@H]1OCCCC ZINC000198977150 347684042 /nfs/dbraw/zinc/68/40/42/347684042.db2.gz ACLFBEBBBSCFRC-RYUDHWBXSA-N 0 0 228.288 1.509 10 10 BDCERN Cc1nc([C@H](N)c2ccc(N(C)C)cc2)no1 ZINC000036762220 180055449 /nfs/dbraw/zinc/05/54/49/180055449.db2.gz AUWSJZFJXUHQDW-LLVKDONJSA-N 0 0 232.287 1.492 10 10 BDCERN Cn1cc(Sc2ncc(N)s2)cn1 ZINC000226768349 350452823 /nfs/dbraw/zinc/45/28/23/350452823.db2.gz SGWUVYAQPMEJNV-UHFFFAOYSA-N 0 0 212.303 1.610 10 10 BDCERN Nc1ncccc1OCc1cncs1 ZINC000159615547 350952502 /nfs/dbraw/zinc/95/25/02/350952502.db2.gz RFMFXSPONNKCGA-UHFFFAOYSA-N 0 0 207.258 1.699 10 10 BDCERN COc1ccncc1S(=O)(=O)[N-][N+]#N ZINC000307719376 353108911 /nfs/dbraw/zinc/10/89/11/353108911.db2.gz MYKQQOOENYDQSC-UHFFFAOYSA-N 0 0 214.206 1.089 10 10 BDCERN CC(=O)NCCc1cc(C)c(O)c(O)c1 ZINC000039096902 188290734 /nfs/dbraw/zinc/29/07/34/188290734.db2.gz FKQMJDIZDRYDNF-UHFFFAOYSA-N 0 0 209.245 1.085 10 10 BDCERN CCOC(=O)[C@@H](C)NCc1ccc(O)c(O)c1 ZINC000049368432 188298712 /nfs/dbraw/zinc/29/87/12/188298712.db2.gz HEJIHESYRBMKCU-MRVPVSSYSA-N 0 0 239.271 1.139 10 10 BDCERN NC(=O)CCn1ccc2cc(N)ccc21 ZINC000036949941 181229123 /nfs/dbraw/zinc/22/91/23/181229123.db2.gz ILYKXMOEQKAZEM-UHFFFAOYSA-N 0 0 203.245 1.099 10 10 BDCERN CCCOC(=O)Cc1ccc(O)c(O)c1 ZINC000675067216 538493329 /nfs/dbraw/zinc/49/33/29/538493329.db2.gz BXRGFTDFHQXCIC-UHFFFAOYSA-N 0 0 210.229 1.594 10 10 BDCERN C[C@@H]1OCC[C@H]1Sc1ncc(N)s1 ZINC000300336198 358962568 /nfs/dbraw/zinc/96/25/68/358962568.db2.gz IHFHTDSGPIOONE-NTSWFWBYSA-N 0 0 216.331 1.995 10 10 BDCERN NC(=O)c1cccnc1OCc1ccc(N)cc1 ZINC000036667244 181307441 /nfs/dbraw/zinc/30/74/41/181307441.db2.gz LOOZRPYZHMMEBE-UHFFFAOYSA-N 0 0 243.266 1.342 10 10 BDCERN COC(=O)c1cnn2c1[nH]c(C)c(Cl)c2=O ZINC000006824886 360940171 /nfs/dbraw/zinc/94/01/71/360940171.db2.gz IFVIIQDKAGZEDA-UHFFFAOYSA-N 0 0 241.634 1.183 10 10 BDCERN c1nnoc1[C@@H]1CNc2ccccc2N1 ZINC000616690765 369113704 /nfs/dbraw/zinc/11/37/04/369113704.db2.gz RGHFYLZLGIHVHH-VIFPVBQESA-N 0 0 202.217 1.648 10 10 BDCERN c1onnc1[C@@H]1CNc2ccccc2N1 ZINC000616691287 369113927 /nfs/dbraw/zinc/11/39/27/369113927.db2.gz ZDWXUGQKPZKZDJ-VIFPVBQESA-N 0 0 202.217 1.648 10 10 BDCERN COc1ccc(N2CCC[C@@H](O)C2)c(N)c1 ZINC000125000948 371270320 /nfs/dbraw/zinc/27/03/20/371270320.db2.gz MVFJGUGAOBQGIA-SECBINFHSA-N 0 0 222.288 1.239 10 10 BDCERN Nc1ccc(C[S@@](=O)C2CCOCC2)cc1 ZINC000062055649 181708949 /nfs/dbraw/zinc/70/89/49/181708949.db2.gz FQMGEWPNTJKLGE-INIZCTEOSA-N 0 0 239.340 1.697 10 10 BDCERN Nc1ccccc1N[C@@H]1CCCC[C@H]1O ZINC000051998070 181757037 /nfs/dbraw/zinc/75/70/37/181757037.db2.gz YACUQRNFEMIUTO-VXGBXAGGSA-N 0 0 206.289 1.984 10 10 BDCERN Oc1ccc(CNc2cn[nH]c2)c(O)c1 ZINC000035763985 183271651 /nfs/dbraw/zinc/27/16/51/183271651.db2.gz HQCFYUAZLWJBAX-UHFFFAOYSA-N 0 0 205.217 1.433 10 10 BDCERN Oc1cccc([C@@H](O)C(F)(F)F)c1O ZINC000039096714 183294257 /nfs/dbraw/zinc/29/42/57/183294257.db2.gz HJTQISAENVNVDI-SSDOTTSWSA-N 0 0 208.135 1.694 10 10 BDCERN CC(C)(CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000163174005 384762057 /nfs/dbraw/zinc/76/20/57/384762057.db2.gz FZICNSSSNGFHCT-UHFFFAOYSA-N 0 0 227.279 1.782 10 10 BDCERN NC[C@@H]([NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000072200657 384815535 /nfs/dbraw/zinc/81/55/35/384815535.db2.gz CEULYKRLMGFITM-ZCFIWIBFSA-N 0 0 204.632 1.143 10 10 BDCERN [NH3+][C@@H](CO)c1cccc(Br)c1[O-] ZINC000072198719 384816646 /nfs/dbraw/zinc/81/66/46/384816646.db2.gz YQNUKWBOXOLUSU-ZETCQYMHSA-N 0 0 232.077 1.147 10 10 BDCERN NC[C@H]([NH3+])c1cc(Cl)cc(Cl)c1[O-] ZINC000072201014 384814440 /nfs/dbraw/zinc/81/44/40/384814440.db2.gz AGASTWJGTZPJBY-ZETCQYMHSA-N 0 0 221.087 1.658 10 10 BDCERN COC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000085475816 384950784 /nfs/dbraw/zinc/95/07/84/384950784.db2.gz ZKGVSZCAHWJHDJ-TWGQIWQCSA-N 0 0 205.257 1.939 10 10 BDCERN CC(C)[C@@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165172428 385077156 /nfs/dbraw/zinc/07/71/56/385077156.db2.gz RVSHMLIEAPDCAV-LLVKDONJSA-N 0 0 227.279 1.638 10 10 BDCERN CC1(C)CC(=O)c2ccc(O)c(O)c2O1 ZINC000034244836 385276531 /nfs/dbraw/zinc/27/65/31/385276531.db2.gz DJECUODSBNGSIT-UHFFFAOYSA-N 0 0 208.213 1.842 10 10 BDCERN Cc1ccc(C(=O)N[C@@H]2C[C@@H]2C)c(O)c1O ZINC000179476475 385467484 /nfs/dbraw/zinc/46/74/84/385467484.db2.gz BFRDIYZAYTTXIS-IONNQARKSA-N 0 0 221.256 1.544 10 10 BDCERN C[C@@H]1CN(c2ccc3c(c2)OCCO3)CCC1=O ZINC000049693546 132356544 /nfs/dbraw/zinc/35/65/44/132356544.db2.gz DBEKXRFBZIRQFD-SNVBAGLBSA-N 0 0 247.294 1.873 10 10 BDCERN Nc1ccc(Cc2nc([C@@H]3CCOC3)no2)cc1 ZINC000087804078 135513766 /nfs/dbraw/zinc/51/37/66/135513766.db2.gz YFXJNKHUEORNBU-SNVBAGLBSA-N 0 0 245.282 1.747 10 10 BDCERN CC1(C)CN(c2ccc(N)cc2)NC1=O ZINC000090662151 167964882 /nfs/dbraw/zinc/96/48/82/167964882.db2.gz IWPGKPWCKGMJMG-UHFFFAOYSA-N 0 0 205.261 1.146 10 10 BDCERN CCNC(=O)N(C)Cc1ccc(N)cc1 ZINC000035360334 170071556 /nfs/dbraw/zinc/07/15/56/170071556.db2.gz VUMAKYBTHRBOBG-UHFFFAOYSA-N 0 0 207.277 1.430 10 10 BDCERN CC[C@H](C)N(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453244 171309042 /nfs/dbraw/zinc/30/90/42/171309042.db2.gz BQNNTBHZYCXMGV-QMMMGPOBSA-N 0 0 249.314 1.834 10 10 BDCERN CC[C@H](C)NC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020388013 171335822 /nfs/dbraw/zinc/33/58/22/171335822.db2.gz FOVDDBTVWYIEEK-UWVGGRQHSA-N 0 0 236.315 1.951 10 10 BDCERN CNC(=O)N1CCS[C@@H]1c1ccccc1O ZINC000034142001 173285540 /nfs/dbraw/zinc/28/55/40/173285540.db2.gz LEEIIDFIQAEMHI-SNVBAGLBSA-N 0 0 238.312 1.779 10 10 BDCERN COc1ccc(N(C)CCC(N)=O)cc1 ZINC000049572755 175136098 /nfs/dbraw/zinc/13/60/98/175136098.db2.gz HEWYOFAAMNMMQP-UHFFFAOYSA-N 0 0 208.261 1.007 10 10 BDCERN CS(=O)(=O)CCn1ccc2cc(N)ccc21 ZINC000037743909 175424157 /nfs/dbraw/zinc/42/41/57/175424157.db2.gz VUCUQPOJXQIEMF-UHFFFAOYSA-N 0 0 238.312 1.268 10 10 BDCERN C[C@H]1CC(=O)N(Cc2ccc(N)cc2)C1=O ZINC000103378458 177061710 /nfs/dbraw/zinc/06/17/10/177061710.db2.gz AVCKIBCZIHQEQZ-QMMMGPOBSA-N 0 0 218.256 1.164 10 10 BDCERN C[C@H]1CC(=O)N(c2ccc(N)cc2)C1=O ZINC000104796826 177062523 /nfs/dbraw/zinc/06/25/23/177062523.db2.gz XVXFKSNSLOKUQQ-ZETCQYMHSA-N 0 0 204.229 1.168 10 10 BDCERN Nc1ccc(NCCCN2CCCC2=O)cc1 ZINC000146790853 487899752 /nfs/dbraw/zinc/89/97/52/487899752.db2.gz VWAOQPOKLNVILI-UHFFFAOYSA-N 0 0 233.315 1.693 10 10 BDCERN NC(=S)NCc1ccc(N2CCCC2)cc1 ZINC000229008417 527110467 /nfs/dbraw/zinc/11/04/67/527110467.db2.gz OJHWNOZYUGROQO-UHFFFAOYSA-N 0 0 235.356 1.620 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCn1cccn1 ZINC000158735044 632482505 /nfs/dbraw/zinc/48/25/05/632482505.db2.gz CGAIAGZUJQDYLC-UHFFFAOYSA-N 0 0 235.262 1.518 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCC[C@@H](O)C1 ZINC000158717638 641645901 /nfs/dbraw/zinc/64/59/01/641645901.db2.gz UCISUGKWRVYICT-GHMZBOCLSA-N 0 0 239.290 1.924 10 10 BDCERN CC(C)N(C)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000158758484 641650595 /nfs/dbraw/zinc/65/05/95/641650595.db2.gz VEKFNNOPPHZCFG-UHFFFAOYSA-N 0 0 240.322 1.961 10 10 BDCERN C[C@H]1C[C@@H]1NC(=O)c1cccc(O)c1O ZINC000163273704 643188788 /nfs/dbraw/zinc/18/87/88/643188788.db2.gz FVUWBVUQXTXLIZ-XPUUQOCRSA-N 0 0 207.229 1.236 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC1(CO)CCC1 ZINC000717644421 712662765 /nfs/dbraw/zinc/66/27/65/712662765.db2.gz GTOCFWHFRSLRTF-UHFFFAOYSA-N 0 0 239.290 1.784 10 10 BDCERN C[C@H]1[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000719617517 712817067 /nfs/dbraw/zinc/81/70/67/712817067.db2.gz ILTLCUYFICJXSX-CABZTGNLSA-N 0 0 238.306 1.714 10 10 BDCERN COC(=O)Cn1ccc2cc(N)ccc21 ZINC000036949988 343143919 /nfs/dbraw/zinc/14/39/19/343143919.db2.gz FPNXFJVIMBJDBY-UHFFFAOYSA-N 0 0 204.229 1.397 10 10 BDCERN Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1 ZINC000038055883 343368217 /nfs/dbraw/zinc/36/82/17/343368217.db2.gz JHMFYABGGPNZRG-VXGBXAGGSA-N 0 0 207.273 1.951 10 10 BDCERN CN1CC(C)(C)OC(c2ccc(O)cc2)=N1 ZINC000039110207 343384894 /nfs/dbraw/zinc/38/48/94/343384894.db2.gz JRKYRFWSOFKUJV-UHFFFAOYSA-N 0 0 220.272 1.794 10 10 BDCERN Nc1ccc(N2CC(F)(F)C[C@@H]2CO)cc1 ZINC000409425175 343818820 /nfs/dbraw/zinc/81/88/20/343818820.db2.gz AAGZARSDXOYBBB-SNVBAGLBSA-N 0 0 228.242 1.475 10 10 BDCERN C[C@H]1CN(c2ccc(N)cc2)CC[C@H]1O ZINC000253203832 345622620 /nfs/dbraw/zinc/62/26/20/345622620.db2.gz VLDZSYJUOOYEJH-JOYOIKCWSA-N 0 0 206.289 1.476 10 10 BDCERN C[C@@H]1CN(c2ccc(N)cc2)CC[C@H]1O ZINC000253203831 345622756 /nfs/dbraw/zinc/62/27/56/345622756.db2.gz VLDZSYJUOOYEJH-BXKDBHETSA-N 0 0 206.289 1.476 10 10 BDCERN O=C([O-])C1C[NH+](Cc2cc(Cl)ccc2O)C1 ZINC000083415821 345918711 /nfs/dbraw/zinc/91/87/11/345918711.db2.gz UBFIWOCBPCBPEI-UHFFFAOYSA-N 0 0 241.674 1.562 10 10 BDCERN Nc1n[nH]cc1[C@H]1CNc2ccccc2N1 ZINC000616681117 351248266 /nfs/dbraw/zinc/24/82/66/351248266.db2.gz SFAOYVMZRNWTBT-SNVBAGLBSA-N 0 0 215.260 1.401 10 10 BDCERN Nc1ccc(CC(=O)c2ncc[nH]2)cc1 ZINC000040174739 351893652 /nfs/dbraw/zinc/89/36/52/351893652.db2.gz RBZSHOJGHBWXSU-UHFFFAOYSA-N 0 0 201.229 1.417 10 10 BDCERN Cn1cnc([N+](=O)[O-])c1Oc1ccc(N)cc1 ZINC000038056390 180773833 /nfs/dbraw/zinc/77/38/33/180773833.db2.gz UKPPJBAGVSBECM-UHFFFAOYSA-N 0 0 234.215 1.703 10 10 BDCERN CC(=O)Nc1ccnn1-c1ccc(N)cc1 ZINC000061628808 188302433 /nfs/dbraw/zinc/30/24/33/188302433.db2.gz VVJYCOIQCRIMAK-UHFFFAOYSA-N 0 0 216.244 1.413 10 10 BDCERN NC(=O)c1ccc(NCc2ccc(N)cc2)cc1 ZINC000037670962 181299869 /nfs/dbraw/zinc/29/98/69/181299869.db2.gz JDMFTVMVGQVMFF-UHFFFAOYSA-N 0 0 241.294 1.980 10 10 BDCERN [NH3+][C@H](CF)c1cc([N+](=O)[O-])ccc1[O-] ZINC000238684353 361178875 /nfs/dbraw/zinc/17/88/75/361178875.db2.gz YHMBEVOPLNKELB-SSDOTTSWSA-N 0 0 200.169 1.270 10 10 BDCERN Nc1ccc(O)c(CNC(=O)c2ccco2)c1 ZINC000036737565 181720025 /nfs/dbraw/zinc/72/00/25/181720025.db2.gz APPMUESZPCCWFX-UHFFFAOYSA-N 0 0 232.239 1.497 10 10 BDCERN CCOC(=O)CCOc1ccc(N)cc1 ZINC000001639720 170210876 /nfs/dbraw/zinc/21/08/76/170210876.db2.gz OJCZVJGOJUSZGG-UHFFFAOYSA-N 0 0 209.245 1.601 10 10 BDCERN CCCN(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453239 169088475 /nfs/dbraw/zinc/08/84/75/169088475.db2.gz YVMSFXOFCWWZHO-UHFFFAOYSA-N 0 0 235.287 1.446 10 10 BDCERN Oc1ccc(CNc2cncnc2)c(O)c1 ZINC000083348844 183271974 /nfs/dbraw/zinc/27/19/74/183271974.db2.gz LCFQZMOAUZWAPM-UHFFFAOYSA-N 0 0 217.228 1.500 10 10 BDCERN CCCNC(=O)[C@H](C)N(C)c1ccc(N)cc1 ZINC000020422580 169244718 /nfs/dbraw/zinc/24/47/18/169244718.db2.gz BXWZITJDDNUEEP-JTQLQIEISA-N 0 0 235.331 1.620 10 10 BDCERN O=C1NCc2ccc(N3CCCCC3)cc21 ZINC000089211269 383946013 /nfs/dbraw/zinc/94/60/13/383946013.db2.gz RDLHQJBDJRNKHG-UHFFFAOYSA-N 0 0 216.284 1.920 10 10 BDCERN Nc1ccc(Oc2ccnc(N)n2)cc1 ZINC000058825628 385029008 /nfs/dbraw/zinc/02/90/08/385029008.db2.gz SNMPBYDKCDJQOY-UHFFFAOYSA-N 0 0 202.217 1.433 10 10 BDCERN NC[C@H]([NH3+])c1cc(F)cc(Cl)c1[O-] ZINC000072200650 385321948 /nfs/dbraw/zinc/32/19/48/385321948.db2.gz IEPSYRUECJLSAS-ZETCQYMHSA-N 0 0 204.632 1.143 10 10 BDCERN COC[C@H](O)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000226618257 387949728 /nfs/dbraw/zinc/94/97/28/387949728.db2.gz NUVBYTQDTBJWOB-SNVBAGLBSA-N 0 0 243.278 1.018 10 10 BDCERN CCc1nc([C@@H](N)c2ccc(N(C)C)cc2)no1 ZINC000036762640 172005012 /nfs/dbraw/zinc/00/50/12/172005012.db2.gz FBUWWZDJKNCJLW-LBPRGKRZSA-N 0 0 246.314 1.746 10 10 BDCERN CNC(=O)[C@@H](C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062748174 173295017 /nfs/dbraw/zinc/29/50/17/173295017.db2.gz FKZFUTRGCJQRDI-JGVFFNPUSA-N 0 0 240.278 1.316 10 10 BDCERN CNC(=O)c1ccc(S(=O)(=O)[N-][N+]#N)cc1 ZINC000034669558 173311396 /nfs/dbraw/zinc/31/13/96/173311396.db2.gz LVOCIBKUBIRSGY-UHFFFAOYSA-N 0 0 240.244 1.045 10 10 BDCERN CNC1=NC(=O)C(=Cc2ccccc2)S1 ZINC000150149482 173322038 /nfs/dbraw/zinc/32/20/38/173322038.db2.gz VXFYDUGKBYJYLZ-VQHVLOKHSA-N 0 0 218.281 1.876 10 10 BDCERN COc1cc(OC)c(OC)c(O)c1O ZINC000039096179 175007008 /nfs/dbraw/zinc/00/70/08/175007008.db2.gz WPLWNUNZSLWPJE-UHFFFAOYSA-N 0 0 200.190 1.124 10 10 BDCERN COc1ccc(CNc2nncs2)c(O)c1 ZINC000083364665 175113135 /nfs/dbraw/zinc/11/31/35/175113135.db2.gz JWRJMMYHQYBSAJ-UHFFFAOYSA-N 0 0 237.284 1.864 10 10 BDCERN C[C@@H](CO)[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163176514 175761695 /nfs/dbraw/zinc/76/16/95/175761695.db2.gz YTXHPVXHKPSZHC-DTWKUNHWSA-N 0 0 227.279 1.638 10 10 BDCERN C[C@@H](OCc1ccc(N)cc1)C(=O)N(C)C ZINC000020391130 176002797 /nfs/dbraw/zinc/00/27/97/176002797.db2.gz AZPGPNLEWSLOQD-SECBINFHSA-N 0 0 222.288 1.262 10 10 BDCERN C[C@@H]1C(=O)N(c2ccc(N)cc2)C(=O)N1C ZINC000054069570 176044430 /nfs/dbraw/zinc/04/44/30/176044430.db2.gz YEEOTBAXPPJSPT-SSDOTTSWSA-N 0 0 219.244 1.056 10 10 BDCERN C[C@@H]1COCCN1CCOc1ccc(N)cc1 ZINC000035773454 176335730 /nfs/dbraw/zinc/33/57/30/176335730.db2.gz HSXHNCLGKYUTPN-LLVKDONJSA-N 0 0 236.315 1.368 10 10 BDCERN C[C@H](Nc1cn[nH]c1)c1cc(O)ccc1O ZINC000035763868 176938067 /nfs/dbraw/zinc/93/80/67/176938067.db2.gz YWLFOUFXSOUNAF-ZETCQYMHSA-N 0 0 219.244 1.994 10 10 BDCERN C[C@H]1CCc2cc(C=O)c(O)c(O)c2O1 ZINC000039096759 177209063 /nfs/dbraw/zinc/20/90/63/177209063.db2.gz SFYLLLGAVDGGFQ-LURJTMIESA-N 0 0 208.213 1.624 10 10 BDCERN CC1=NO[C@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000895306967 583645359 /nfs/dbraw/zinc/64/53/59/583645359.db2.gz LVZLECSGQDOQSZ-JTQLQIEISA-N 0 0 238.262 1.786 10 10 BDCERN C[C@H]1CC[C@H](C(=O)NCc2ccccc2O)O1 ZINC000127828760 590795063 /nfs/dbraw/zinc/79/50/63/590795063.db2.gz NEZHNSGSMXQBNT-JOYOIKCWSA-N 0 0 235.283 1.576 10 10 BDCERN Cn1cc(CC[NH2+]Cc2cccc(F)c2[O-])cn1 ZINC000158814282 632487860 /nfs/dbraw/zinc/48/78/60/632487860.db2.gz XYMLGNNKUJEJLW-UHFFFAOYSA-N 0 0 249.289 1.597 10 10 BDCERN CO[C@](C)(CO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000702538776 712055034 /nfs/dbraw/zinc/05/50/34/712055034.db2.gz WGXQBSAFLIMADI-LBPRGKRZSA-N 0 0 243.278 1.018 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1C[C@@H](CO)C1 ZINC000707680532 712176069 /nfs/dbraw/zinc/17/60/69/712176069.db2.gz QSUMSMISRSAEMS-WAAGHKOSSA-N 0 0 225.263 1.392 10 10 BDCERN C[C@@H](O)[C@@H](C)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708505661 712212049 /nfs/dbraw/zinc/21/20/49/712212049.db2.gz YUNIDKMUHHOEBJ-RNFRBKRXSA-N 0 0 231.242 1.529 10 10 BDCERN Cc1cc(=O)n(-c2ccc(N)cc2)n1C ZINC000001601766 342705407 /nfs/dbraw/zinc/70/54/07/342705407.db2.gz QDLDREBTKRYEQB-UHFFFAOYSA-N 0 0 203.245 1.067 10 10 BDCERN O=[N+]([O-])c1ccc(F)c([C@@H]2CCC[NH2+]2)c1[O-] ZINC000072202399 343071527 /nfs/dbraw/zinc/07/15/27/343071527.db2.gz QAKHMOUZHXMUSJ-ZETCQYMHSA-N 0 0 226.207 1.864 10 10 BDCERN O=C([O-])c1ccc(F)c([C@H]2CCC[NH2+]2)c1O ZINC000072202372 343071716 /nfs/dbraw/zinc/07/17/16/343071716.db2.gz JOWLDHSPOQWIIW-MRVPVSSYSA-N 0 0 225.219 1.654 10 10 BDCERN Nc1ccc(-n2nnc3cccnc32)cc1 ZINC000206090010 343104022 /nfs/dbraw/zinc/10/40/22/343104022.db2.gz AEUUAGAWTMQVNK-UHFFFAOYSA-N 0 0 211.228 1.398 10 10 BDCERN CC(=O)Nc1cc(O)c(O)c(Cl)c1 ZINC000039096286 343382597 /nfs/dbraw/zinc/38/25/97/343382597.db2.gz POXIUBAZDZWELU-UHFFFAOYSA-N 0 0 201.609 1.710 10 10 BDCERN Nc1cc(Br)cc(O)c1O ZINC000039096352 343382618 /nfs/dbraw/zinc/38/26/18/343382618.db2.gz POTSKJQVHKPBHL-UHFFFAOYSA-N 0 0 204.023 1.443 10 10 BDCERN CO[C@H]1CN(c2ccc(N)cc2)C[C@@H]1OC ZINC000234858150 343794682 /nfs/dbraw/zinc/79/46/82/343794682.db2.gz UQPBKPAXHRNTNW-RYUDHWBXSA-N 0 0 222.288 1.119 10 10 BDCERN C[C@@H](O)[C@H]1CCCN1c1ccc(N)cc1 ZINC000409426772 343799044 /nfs/dbraw/zinc/79/90/44/343799044.db2.gz IRHNDIUKANLSKC-BXKDBHETSA-N 0 0 206.289 1.618 10 10 BDCERN CCNc1ccnc(Nc2ccc(N)cc2)n1 ZINC000409425782 343820279 /nfs/dbraw/zinc/82/02/79/343820279.db2.gz BKMGBWFBAGJUFT-UHFFFAOYSA-N 0 0 229.287 1.656 10 10 BDCERN C[C@@H]1CN(c2ccc(N)cc2)C[C@@H]1CO ZINC000409433728 343829830 /nfs/dbraw/zinc/82/98/30/343829830.db2.gz ZBTSKTOTORIABK-NXEZZACHSA-N 0 0 206.289 1.333 10 10 BDCERN CCOc1cccc([C@H](CCO)NO)c1O ZINC000309289417 344137827 /nfs/dbraw/zinc/13/78/27/344137827.db2.gz VKXNFLKSMVBPBQ-VIFPVBQESA-N 0 0 227.260 1.193 10 10 BDCERN CCOC(=O)[C@@H]1CNc2ccccc2N1 ZINC000005104492 344947812 /nfs/dbraw/zinc/94/78/12/344947812.db2.gz FZRUMRYRACORAZ-JTQLQIEISA-N 0 0 206.245 1.456 10 10 BDCERN [NH3+][C@@H](CCO)c1cc(F)cc(Cl)c1[O-] ZINC000044236088 344987168 /nfs/dbraw/zinc/98/71/68/344987168.db2.gz KGUSQDRTDACXIU-QMMMGPOBSA-N 0 0 219.643 1.567 10 10 BDCERN CCOC(=O)C(=O)C(=O)c1ccccc1 ZINC000034599920 345831491 /nfs/dbraw/zinc/83/14/91/345831491.db2.gz HOBHPFBUEAGWFH-UHFFFAOYSA-N 0 0 206.197 1.002 10 10 BDCERN O=C1Cc2cc(Br)ccc2C1=O ZINC000148320768 346034991 /nfs/dbraw/zinc/03/49/91/346034991.db2.gz YDRWJUQVRFJRLH-UHFFFAOYSA-N 0 0 225.041 1.757 10 10 BDCERN Oc1ccc(C2N=NC(=S)N2)cc1O ZINC000236604777 346256992 /nfs/dbraw/zinc/25/69/92/346256992.db2.gz UJDPLOKLNRLGIF-UHFFFAOYSA-N 0 0 209.230 1.172 10 10 BDCERN Cc1nccc(NCc2ccc(N)cc2)n1 ZINC000054936917 180200878 /nfs/dbraw/zinc/20/08/78/180200878.db2.gz NKDQGMDMKAVSLP-UHFFFAOYSA-N 0 0 214.272 1.979 10 10 BDCERN CC(C)N(Cc1ccc(N)cc1)S(C)(=O)=O ZINC000035365345 188285529 /nfs/dbraw/zinc/28/55/29/188285529.db2.gz PGVCWLUQMLERRQ-UHFFFAOYSA-N 0 0 242.344 1.439 10 10 BDCERN CCOC(=O)[C@H]1CNc2ccccc2N1 ZINC000001734438 357691702 /nfs/dbraw/zinc/69/17/02/357691702.db2.gz FZRUMRYRACORAZ-SNVBAGLBSA-N 0 0 206.245 1.456 10 10 BDCERN CC([O-])=C([N+]#N)C(=O)Nc1ccc(C)cc1 ZINC000584625093 358293894 /nfs/dbraw/zinc/29/38/94/358293894.db2.gz BJKUMWNWBNGVEU-UHFFFAOYSA-N 0 0 217.228 1.193 10 10 BDCERN COc1ccc(N2CCN(C(C)=O)C2)cc1 ZINC000584617863 358283659 /nfs/dbraw/zinc/28/36/59/358283659.db2.gz WIKVNLUTDGYPJD-UHFFFAOYSA-N 0 0 220.272 1.321 10 10 BDCERN Nc1ccc(CC(=O)NCC[C@@H]2CCCO2)cc1 ZINC000038096975 181704014 /nfs/dbraw/zinc/70/40/14/181704014.db2.gz MOOSJOJXQVLDPG-ZDUSSCGKSA-N 0 0 248.326 1.497 10 10 BDCERN Nc1ccc(CC(=O)N[C@H]2CCCOC2)cc1 ZINC000109542517 181704325 /nfs/dbraw/zinc/70/43/25/181704325.db2.gz BJMQGUZRKPFOLO-LBPRGKRZSA-N 0 0 234.299 1.107 10 10 BDCERN O=C1c2ccsc2C(=O)c2ccncc21 ZINC000028128653 182847063 /nfs/dbraw/zinc/84/70/63/182847063.db2.gz NVFPQXJNYQVOQJ-UHFFFAOYSA-N 0 0 215.233 1.919 10 10 BDCERN CCCNC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000035427756 169252525 /nfs/dbraw/zinc/25/25/25/169252525.db2.gz WJLVIXLZVNECTO-UHFFFAOYSA-N 0 0 244.298 1.594 10 10 BDCERN CCCOc1cc(N2CC[C@@H](O)C2)ccc1N ZINC000104241581 169315852 /nfs/dbraw/zinc/31/58/52/169315852.db2.gz RCGTZBGBFAKXHY-LLVKDONJSA-N 0 0 236.315 1.629 10 10 BDCERN COc1cc2ccc(O)c(O)c2oc1=O ZINC000014776010 384473616 /nfs/dbraw/zinc/47/36/16/384473616.db2.gz PAZMHDIDDBCEEJ-UHFFFAOYSA-N 0 0 208.169 1.213 10 10 BDCERN NC[C@H]([NH3+])c1c([O-])cc(Cl)cc1Cl ZINC000072201018 384814842 /nfs/dbraw/zinc/81/48/42/384814842.db2.gz CIAXNUVXMDZZOS-LURJTMIESA-N 0 0 221.087 1.658 10 10 BDCERN Cc1n[nH]c(C)c1N=NN1CCOCC1 ZINC000254346837 388674771 /nfs/dbraw/zinc/67/47/71/388674771.db2.gz DMWBLHGWGCMSSP-UHFFFAOYSA-N 0 0 209.253 1.357 10 10 BDCERN Nc1ccc(N2C(=O)CCCC2=O)c(F)c1 ZINC000043474095 132353398 /nfs/dbraw/zinc/35/33/98/132353398.db2.gz HYLOVUYGUKISOM-UHFFFAOYSA-N 0 0 222.219 1.451 10 10 BDCERN CC(=O)[C@@H]1C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 ZINC000265540754 135145178 /nfs/dbraw/zinc/14/51/78/135145178.db2.gz RYPOUKODPUOITK-SUNKGSAMSA-N 0 0 244.246 1.428 10 10 BDCERN CC(C)NC(=O)CNc1ccc(N)cc1 ZINC000036781683 167061201 /nfs/dbraw/zinc/06/12/01/167061201.db2.gz CRYWPZYVOCTQKV-UHFFFAOYSA-N 0 0 207.277 1.205 10 10 BDCERN CCOC(=O)Cc1cnc(SC)s1 ZINC000090471123 170236217 /nfs/dbraw/zinc/23/62/17/170236217.db2.gz VUDYOKFUSWYCCZ-UHFFFAOYSA-N 0 0 217.315 1.971 10 10 BDCERN CCOc1ccc(C[NH2+]CC(=O)[O-])cc1C ZINC000107287626 170546027 /nfs/dbraw/zinc/54/60/27/170546027.db2.gz UZPKWEKANAAOAX-UHFFFAOYSA-N 0 0 223.272 1.568 10 10 BDCERN CC[C@H]1CN(C(=O)Cc2ccc(N)cc2)CCO1 ZINC000036768857 171650159 /nfs/dbraw/zinc/65/01/59/171650159.db2.gz WDBYOYBQUGGIEJ-ZDUSSCGKSA-N 0 0 248.326 1.449 10 10 BDCERN CNC(=O)CCCc1ccc(O)c(O)c1 ZINC000039096893 173243958 /nfs/dbraw/zinc/24/39/58/173243958.db2.gz PQXPQDDLDOSVEK-UHFFFAOYSA-N 0 0 209.245 1.167 10 10 BDCERN COc1ccc(O)c(CNc2cnns2)c1 ZINC000083364661 175159373 /nfs/dbraw/zinc/15/93/73/175159373.db2.gz OJFZMKCRQJVQOR-UHFFFAOYSA-N 0 0 237.284 1.864 10 10 BDCERN C[C@H]([NH2+]Cc1ccc(N2CCCC2)cc1)C(=O)[O-] ZINC000049357157 176875608 /nfs/dbraw/zinc/87/56/08/176875608.db2.gz DBHGCPJVJMFRFN-NSHDSACASA-N 0 0 248.326 1.850 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C1CSC1 ZINC000706489691 712147423 /nfs/dbraw/zinc/14/74/23/712147423.db2.gz UDLOZBQKGVBJTB-UHFFFAOYSA-N 0 0 213.277 1.736 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC[C@H](O)C(F)F ZINC000716731290 712571363 /nfs/dbraw/zinc/57/13/63/712571363.db2.gz JRDPZGWIACIIBO-VIFPVBQESA-N 0 0 249.232 1.637 10 10 BDCERN COC[C@@](C)(CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000716809459 712575701 /nfs/dbraw/zinc/57/57/01/712575701.db2.gz FOCNESZRWUYJSV-GFCCVEGCSA-N 0 0 243.278 1.018 10 10 BDCERN CC(C)(C)[C@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000395664336 972818877 /nfs/dbraw/zinc/81/88/77/972818877.db2.gz FMVSEIYDPZOWEB-LLVKDONJSA-N 0 0 237.299 1.981 10 10 BDCERN Cc1cc(Cl)c([O-])c([C@H]([NH3+])CN)c1 ZINC000072200571 178060770 /nfs/dbraw/zinc/06/07/70/178060770.db2.gz JCDPFZODOFOTKX-MRVPVSSYSA-N 0 0 200.669 1.313 10 10 BDCERN Cc1cc(OCc2ccc(N)cc2)ncn1 ZINC000040727476 178212396 /nfs/dbraw/zinc/21/23/96/178212396.db2.gz FWPQKODATADPIK-UHFFFAOYSA-N 0 0 215.256 1.946 10 10 BDCERN O=C1CCCc2cc(O)c(O)c(O)c2C1 ZINC000039096771 343382660 /nfs/dbraw/zinc/38/26/60/343382660.db2.gz KCBZMBDWMRZGNN-UHFFFAOYSA-N 0 0 208.213 1.251 10 10 BDCERN CNc1ccnc(Nc2ccc(N)cc2)n1 ZINC000409427043 343800123 /nfs/dbraw/zinc/80/01/23/343800123.db2.gz HHZBMZLMSGCLHF-UHFFFAOYSA-N 0 0 215.260 1.266 10 10 BDCERN CCO[C@@H]1CN(c2ccc(N)cc2)C[C@H]1OC ZINC000409432743 343827645 /nfs/dbraw/zinc/82/76/45/343827645.db2.gz LTYRVCWUHFJDOP-CHWSQXEVSA-N 0 0 236.315 1.509 10 10 BDCERN COc1cccc([C@H](NO)C(F)(F)F)c1O ZINC000309373891 344147555 /nfs/dbraw/zinc/14/75/55/344147555.db2.gz UIUZULQWRZYEHQ-QMMMGPOBSA-N 0 0 237.177 1.983 10 10 BDCERN COc1cc(Nc2ccc(N)cc2)ncn1 ZINC000085481319 345929266 /nfs/dbraw/zinc/92/92/66/345929266.db2.gz ACQBTRKWJNDKPX-UHFFFAOYSA-N 0 0 216.244 1.811 10 10 BDCERN Cc1cccc(=O)n1CCOc1ccc(N)cc1 ZINC000037669896 179003198 /nfs/dbraw/zinc/00/31/98/179003198.db2.gz HSISGFOFHSCKBO-UHFFFAOYSA-N 0 0 244.294 1.818 10 10 BDCERN O=C(c1ccco1)c1ccc(O)c(O)c1 ZINC000141549347 490614412 /nfs/dbraw/zinc/61/44/12/490614412.db2.gz SBWALWNOOARBPK-UHFFFAOYSA-N 0 0 204.181 1.922 10 10 BDCERN CC(C)C[C@@H]1NC(=O)N(c2ccc(N)cc2)C1=O ZINC000037515055 187597404 /nfs/dbraw/zinc/59/74/04/187597404.db2.gz RGEBQNNRHDAMNA-NSHDSACASA-N 0 0 247.298 1.740 10 10 BDCERN Oc1c(F)ccc(Br)c1O ZINC000039096610 188290525 /nfs/dbraw/zinc/29/05/25/188290525.db2.gz KDNIPXAMGPMTEU-UHFFFAOYSA-N 0 0 206.998 1.999 10 10 BDCERN Cc1nccc(CNc2ccc(N)cc2)n1 ZINC000044987581 188296303 /nfs/dbraw/zinc/29/63/03/188296303.db2.gz MBHVWDKNVSPRHM-UHFFFAOYSA-N 0 0 214.272 1.979 10 10 BDCERN CC1(C)O[C@](C)(c2ccccc2)C(=O)C1=O ZINC000584630603 358300123 /nfs/dbraw/zinc/30/01/23/358300123.db2.gz BNVPGEGXWSXEHC-CYBMUJFWSA-N 0 0 218.252 1.849 10 10 BDCERN CCS(=O)(=O)N(C)c1ccc(N)cc1 ZINC000020374291 360003757 /nfs/dbraw/zinc/00/37/57/360003757.db2.gz ORIHHWFKHNUYDC-UHFFFAOYSA-N 0 0 214.290 1.055 10 10 BDCERN COc1ccc([C@H](C)N2CCOCC2)c(O)c1 ZINC000131863765 371699722 /nfs/dbraw/zinc/69/97/22/371699722.db2.gz JVHVPJOWCVOZML-JTQLQIEISA-N 0 0 237.299 1.794 10 10 BDCERN O=C1CC[C@H]2c3cc(O)c(O)cc3CCN12 ZINC000014823912 182755372 /nfs/dbraw/zinc/75/53/72/182755372.db2.gz LJIDRFNRDLYHNC-VIFPVBQESA-N 0 0 219.240 1.317 10 10 biogenic,in-vitro BDCERN Oc1ccccc1CNc1cnns1 ZINC000083345032 183303221 /nfs/dbraw/zinc/30/32/21/183303221.db2.gz LGJAWTDCFHJPKN-UHFFFAOYSA-N 0 0 207.258 1.856 10 10 BDCERN CCCS(=O)(=O)N(C)c1ccc(N)cc1 ZINC000020374300 169330624 /nfs/dbraw/zinc/33/06/24/169330624.db2.gz AZTVXZZYXFXORL-UHFFFAOYSA-N 0 0 228.317 1.445 10 10 BDCERN C[C@@H](CCCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165172762 385077948 /nfs/dbraw/zinc/07/79/48/385077948.db2.gz SUXVONNJNDDPDJ-VIFPVBQESA-N 0 0 227.279 1.782 10 10 BDCERN COC[C@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000226610333 386343586 /nfs/dbraw/zinc/34/35/86/386343586.db2.gz XTXGVJAOQLTIBN-JTQLQIEISA-N 0 0 243.278 1.018 10 10 BDCERN ONCc1c(O)cccc1Br ZINC000575555583 387690507 /nfs/dbraw/zinc/69/05/07/387690507.db2.gz PJFJTPRODWWZBJ-UHFFFAOYSA-N 0 0 218.050 1.634 10 10 BDCERN CN(C)C(=O)C1CCN(c2ccc(N)cc2)CC1 ZINC000032103001 132335319 /nfs/dbraw/zinc/33/53/19/132335319.db2.gz PEBGJRRIYGSNNQ-UHFFFAOYSA-N 0 0 247.342 1.573 10 10 BDCERN C[C@@H]1CC(=O)N(c2ccc(N)cc2)C(=O)N1 ZINC000037460261 132344404 /nfs/dbraw/zinc/34/44/04/132344404.db2.gz OMFXRRYMTPJVEI-SSDOTTSWSA-N 0 0 219.244 1.104 10 10 BDCERN CC(C)NC(=O)NCc1cc(N)ccc1O ZINC000036743721 167073455 /nfs/dbraw/zinc/07/34/55/167073455.db2.gz LUFOQLQMVIQRRA-UHFFFAOYSA-N 0 0 223.276 1.182 10 10 BDCERN CC(C)C(=O)NCc1cc(N)ccc1O ZINC000037408892 166722031 /nfs/dbraw/zinc/72/20/31/166722031.db2.gz OONYHCROPQBQEH-UHFFFAOYSA-N 0 0 208.261 1.247 10 10 BDCERN CC1(C)[C@@H]2CC[C@@]1(Br)C(=O)C2=O ZINC000101022692 168002795 /nfs/dbraw/zinc/00/27/95/168002795.db2.gz GMKNYAFHSAMAFC-MLUIRONXSA-N 0 0 231.089 1.708 10 10 BDCERN CCC(=O)NCCOc1ccc(N)cc1 ZINC000032011983 168230300 /nfs/dbraw/zinc/23/03/00/168230300.db2.gz BPCFXLNONDACRS-UHFFFAOYSA-N 0 0 208.261 1.174 10 10 BDCERN CCOC(=O)C[C@@H]1CNc2ccccc2N1 ZINC000034453102 170232207 /nfs/dbraw/zinc/23/22/07/170232207.db2.gz RJOAMELXRNIPRB-SECBINFHSA-N 0 0 220.272 1.846 10 10 BDCERN CCOC(=O)[C@H](CC)Oc1ccc(N)cc1 ZINC000031896855 170272858 /nfs/dbraw/zinc/27/28/58/170272858.db2.gz RDQLARSQWKWBRS-NSHDSACASA-N 0 0 223.272 1.989 10 10 BDCERN CCOCC(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089699 170338632 /nfs/dbraw/zinc/33/86/32/170338632.db2.gz AOSOJJAFHOFVLH-SNVBAGLBSA-N 0 0 237.299 1.948 10 10 BDCERN CC[C@@H]1COCCN1C(=O)Cc1ccc(N)cc1 ZINC000036322137 171103496 /nfs/dbraw/zinc/10/34/96/171103496.db2.gz YMWYJQFGWQJPRN-CYBMUJFWSA-N 0 0 248.326 1.449 10 10 BDCERN CC[C@@H]1NC(=O)N(c2ccc(N)cc2)C1=O ZINC000037460253 171145057 /nfs/dbraw/zinc/14/50/57/171145057.db2.gz ZPRUFZSAGJJQBF-VIFPVBQESA-N 0 0 219.244 1.104 10 10 BDCERN COC(C[NH2+]Cc1cccc(F)c1[O-])OC ZINC000083356609 173963208 /nfs/dbraw/zinc/96/32/08/173963208.db2.gz JSNFTOOBLJRFPR-UHFFFAOYSA-N 0 0 229.251 1.240 10 10 BDCERN COCCN(C(=O)Nc1ccc(N)cc1)C1CC1 ZINC000042519737 174268188 /nfs/dbraw/zinc/26/81/88/174268188.db2.gz QKSYSCHBEVFUTD-UHFFFAOYSA-N 0 0 249.314 1.912 10 10 BDCERN C[C@H]1C[C@H]1C(=O)NCCOc1ccc(N)cc1 ZINC000038079516 177376161 /nfs/dbraw/zinc/37/61/61/177376161.db2.gz OZSVEIYXDDKCKT-JOYOIKCWSA-N 0 0 234.299 1.420 10 10 BDCERN COc1ccc(N2CCC(=O)CC2)c(OC)c1 ZINC000019513100 536667689 /nfs/dbraw/zinc/66/76/89/536667689.db2.gz JJGNUPYBGJJMFO-UHFFFAOYSA-N 0 0 235.283 1.873 10 10 BDCERN Cc1nc(CCc2ccc(N)cc2)n(C)n1 ZINC000082535628 566409802 /nfs/dbraw/zinc/40/98/02/566409802.db2.gz RTGOFLOARXOPAJ-UHFFFAOYSA-N 0 0 216.288 1.491 10 10 BDCERN CN1CC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000165156333 640540761 /nfs/dbraw/zinc/54/07/61/640540761.db2.gz ICLQQMFZUFYXBW-SNVBAGLBSA-N 0 0 224.279 1.325 10 10 BDCERN CC1(C)CN(c2ccc(N)cc2)C(=O)N1 ZINC000257824171 349487195 /nfs/dbraw/zinc/48/71/95/349487195.db2.gz FEVKWXXFHXPISK-UHFFFAOYSA-N 0 0 205.261 1.577 10 10 BDCERN Cc1cc(NC(=O)COc2ccc(N)cc2)on1 ZINC000038055594 178132509 /nfs/dbraw/zinc/13/25/09/178132509.db2.gz OFWICPVECGOCKV-UHFFFAOYSA-N 0 0 247.254 1.583 10 10 BDCERN Nc1cnc(-c2ccc(O)c(O)c2)cn1 ZINC000033966337 343263501 /nfs/dbraw/zinc/26/35/01/343263501.db2.gz BWRSLDFWGUWWJN-UHFFFAOYSA-N 0 0 203.201 1.137 10 10 BDCERN COC[C@@H]1CN(c2ccc(N)cc2)C[C@H]1C ZINC000409433592 343829018 /nfs/dbraw/zinc/82/90/18/343829018.db2.gz YOKRXZNNSLJWBG-MNOVXSKESA-N 0 0 220.316 1.988 10 10 BDCERN COC[C@H]1CN(c2ccc(N)cc2)C[C@H]1C ZINC000409433591 343829095 /nfs/dbraw/zinc/82/90/95/343829095.db2.gz YOKRXZNNSLJWBG-GHMZBOCLSA-N 0 0 220.316 1.988 10 10 BDCERN C[C@H]1CN(c2ccc(N)cc2)C[C@@H]1CO ZINC000409433733 343829633 /nfs/dbraw/zinc/82/96/33/343829633.db2.gz ZBTSKTOTORIABK-VHSXEESVSA-N 0 0 206.289 1.333 10 10 BDCERN Nc1cnc(Sc2ccncn2)s1 ZINC000226768727 344731574 /nfs/dbraw/zinc/73/15/74/344731574.db2.gz DIXLEKOORSITGF-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN C[C@@H]1OCC[C@@H]1Sc1ncc(N)s1 ZINC000235361909 344894048 /nfs/dbraw/zinc/89/40/48/344894048.db2.gz IHFHTDSGPIOONE-WDSKDSINSA-N 0 0 216.331 1.995 10 10 BDCERN CC(=O)C(=O)C[C@H](C)NC(=O)OC(C)(C)C ZINC000166487816 344907483 /nfs/dbraw/zinc/90/74/83/344907483.db2.gz WAQTWCGMVORSDP-ZETCQYMHSA-N 0 0 229.276 1.448 10 10 BDCERN Cc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)[O-])c(O)c1 ZINC000049355259 178895465 /nfs/dbraw/zinc/89/54/65/178895465.db2.gz LUBQYOXEKLNTAN-IUCAKERBSA-N 0 0 223.272 1.824 10 10 BDCERN ON[C@H](c1ccccc1O)C(F)(F)F ZINC000307235604 351711200 /nfs/dbraw/zinc/71/12/00/351711200.db2.gz GIJWIMLKIKEKPB-SSDOTTSWSA-N 0 0 207.151 1.974 10 10 BDCERN CC(C)N(C)C(=O)COCc1ccc(N)cc1 ZINC000019967354 188282058 /nfs/dbraw/zinc/28/20/58/188282058.db2.gz QOWJKQWAPKVYEA-UHFFFAOYSA-N 0 0 236.315 1.652 10 10 BDCERN CC(=O)CC(=O)N(C)[C@H](C)c1ccccc1O ZINC000037839548 188288571 /nfs/dbraw/zinc/28/85/71/188288571.db2.gz HPNPFWWUWDIGJJ-SNVBAGLBSA-N 0 0 235.283 1.891 10 10 BDCERN CC1(C)O[C@@](C)(c2ccccc2)C(=O)C1=O ZINC000584630605 358300177 /nfs/dbraw/zinc/30/01/77/358300177.db2.gz BNVPGEGXWSXEHC-ZDUSSCGKSA-N 0 0 218.252 1.849 10 10 BDCERN CC(=O)C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000238045879 360539000 /nfs/dbraw/zinc/53/90/00/360539000.db2.gz JZPMHBPOAZLGJW-SECBINFHSA-N 0 0 241.287 1.544 10 10 BDCERN NC(=O)c1cccc(COc2cccnc2N)c1 ZINC000020483554 181303853 /nfs/dbraw/zinc/30/38/53/181303853.db2.gz VXJWIHZOIROWOS-UHFFFAOYSA-N 0 0 243.266 1.342 10 10 BDCERN NC(=O)c1cccc(COc2ccc(N)cc2)c1 ZINC000019489064 181303212 /nfs/dbraw/zinc/30/32/12/181303212.db2.gz ZOWJZLWNLREGSI-UHFFFAOYSA-N 0 0 242.278 1.947 10 10 BDCERN COc1ccc(N2CCC[C@@H](O)C2)cc1 ZINC000253496200 370174002 /nfs/dbraw/zinc/17/40/02/370174002.db2.gz VJMGVNPBDONZPA-LLVKDONJSA-N 0 0 207.273 1.656 10 10 BDCERN Nc1cc2c(cc1N1CCCC1)NC(=O)CO2 ZINC000035452611 181691722 /nfs/dbraw/zinc/69/17/22/181691722.db2.gz DDJXDWZNCQSCNH-UHFFFAOYSA-N 0 0 233.271 1.200 10 10 BDCERN Nc1ccc(NC(=O)CN2CCCCC2=O)cc1 ZINC000020295686 181714056 /nfs/dbraw/zinc/71/40/56/181714056.db2.gz HBHVSNMCMUENLB-UHFFFAOYSA-N 0 0 247.298 1.220 10 10 BDCERN Nc1ccc(OCCNC(=O)c2ccoc2)cc1 ZINC000038079525 181721936 /nfs/dbraw/zinc/72/19/36/181721936.db2.gz YKWSMIRSDQLQQH-UHFFFAOYSA-N 0 0 246.266 1.671 10 10 BDCERN OC[C@H](NO)c1cc(Cl)ccc1O ZINC000306691755 372056855 /nfs/dbraw/zinc/05/68/55/372056855.db2.gz QOJSXKCXUJBABB-ZETCQYMHSA-N 0 0 203.625 1.058 10 10 BDCERN Oc1ccc(CNc2cccnc2)c(O)c1O ZINC000083358524 183271943 /nfs/dbraw/zinc/27/19/43/183271943.db2.gz UNHJIQYASKGUKJ-UHFFFAOYSA-N 0 0 232.239 1.811 10 10 BDCERN Oc1ccc([C@H](O)Cn2ccnc2)cc1O ZINC000027841975 183278935 /nfs/dbraw/zinc/27/89/35/183278935.db2.gz NUVHOIBRHPUYQL-LLVKDONJSA-N 0 0 220.228 1.028 10 10 BDCERN CCC[N@H+](Cc1ccc(N)cc1)[C@H](C)C(=O)[O-] ZINC000043629558 169176127 /nfs/dbraw/zinc/17/61/27/169176127.db2.gz JHZBNFMXEUMVPU-SNVBAGLBSA-N 0 0 236.315 1.954 10 10 BDCERN CCCNC(=O)NCc1cc(N)ccc1O ZINC000036743715 169237419 /nfs/dbraw/zinc/23/74/19/169237419.db2.gz VZNDQNFDRVTYED-UHFFFAOYSA-N 0 0 223.276 1.184 10 10 BDCERN CC[C@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000083347403 384299411 /nfs/dbraw/zinc/29/94/11/384299411.db2.gz ZIBJVNZXWUCVSH-SECBINFHSA-N 0 0 213.252 1.392 10 10 BDCERN C[C@@]1([NH2+]Cc2cccc(F)c2[O-])CCOC1 ZINC000163179461 384760257 /nfs/dbraw/zinc/76/02/57/384760257.db2.gz DFPKHJVCAKFULT-GFCCVEGCSA-N 0 0 225.263 1.800 10 10 BDCERN [NH3+][C@H](CO)c1cc(Cl)cc(Cl)c1[O-] ZINC000072198421 384816607 /nfs/dbraw/zinc/81/66/07/384816607.db2.gz QATPGZFFQRAUKZ-SSDOTTSWSA-N 0 0 222.071 1.691 10 10 BDCERN [NH3+][C@@H](CO)c1cc(Cl)cc(Cl)c1[O-] ZINC000072198422 384816906 /nfs/dbraw/zinc/81/69/06/384816906.db2.gz QATPGZFFQRAUKZ-ZETCQYMHSA-N 0 0 222.071 1.691 10 10 BDCERN C[C@H](C[NH2+]Cc1cccc(F)c1[O-])N(C)C ZINC000165155074 385075007 /nfs/dbraw/zinc/07/50/07/385075007.db2.gz PYTYNNJUKYMFAV-SECBINFHSA-N 0 0 226.295 1.571 10 10 BDCERN COc1ccc(N2CCN(C[C@@H]3CO3)CC2)cc1 ZINC000019389918 132324543 /nfs/dbraw/zinc/32/45/43/132324543.db2.gz PEFZLLLLBQLROG-CQSZACIVSA-N 0 0 248.326 1.216 10 10 BDCERN O=C1CCN(c2cccc(O)c2O)CC1 ZINC000039096591 132346330 /nfs/dbraw/zinc/34/63/30/132346330.db2.gz ZGMUMRKQCGYZMK-UHFFFAOYSA-N 0 0 207.229 1.267 10 10 BDCERN CC(=O)[C@@H]1C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 ZINC000265540755 135145077 /nfs/dbraw/zinc/14/50/77/135145077.db2.gz RYPOUKODPUOITK-UHIISALHSA-N 0 0 244.246 1.428 10 10 BDCERN CC(C)S(=O)(=O)Nc1ccc(N)cc1 ZINC000037657218 167319574 /nfs/dbraw/zinc/31/95/74/167319574.db2.gz XIERNSNQOIMVJP-UHFFFAOYSA-N 0 0 214.290 1.419 10 10 BDCERN CCN(CC)c1cc2c(cc1N)OCCO2 ZINC000019868021 169803271 /nfs/dbraw/zinc/80/32/71/169803271.db2.gz PUFKWOLDRNSJCX-UHFFFAOYSA-N 0 0 222.288 1.886 10 10 BDCERN CC1(C)C[C@@H](O)c2cc(O)c(O)cc2O1 ZINC000039097006 167978376 /nfs/dbraw/zinc/97/83/76/167978376.db2.gz CBMQXDYCXRMWSO-SECBINFHSA-N 0 0 210.229 1.692 10 10 BDCERN CC1=NN(C=O)[C@H](c2ccccc2O)C1 ZINC000064539730 168134262 /nfs/dbraw/zinc/13/42/62/168134262.db2.gz JCUPNQMJPGSMQY-JTQLQIEISA-N 0 0 204.229 1.671 10 10 BDCERN CCOC1=NNC(=O)/C1=C/c1ccc(C)[nH]1 ZINC000100308502 170320790 /nfs/dbraw/zinc/32/07/90/170320790.db2.gz QEWMYMKCRRFEHJ-TWGQIWQCSA-N 0 0 219.244 1.186 10 10 BDCERN CN(C(=O)COc1ccc(N)cc1)C1CC1 ZINC000042352684 172311379 /nfs/dbraw/zinc/31/13/79/172311379.db2.gz WLVRCTIFUHZSFS-UHFFFAOYSA-N 0 0 220.272 1.268 10 10 BDCERN CN1C(=N)/C(=C\c2ccccc2)C(=O)N(C)C1=O ZINC000020220034 172957845 /nfs/dbraw/zinc/95/78/45/172957845.db2.gz ZTSVLPCKRCNRPV-RKNOCANDSA-N 0 0 243.266 1.571 10 10 BDCERN COc1nc(Nc2ccc(N)cc2)nc(OC)n1 ZINC000061450785 175395374 /nfs/dbraw/zinc/39/53/74/175395374.db2.gz JPWXLKWHDHGSRS-UHFFFAOYSA-N 0 0 247.258 1.215 10 10 BDCERN C[C@@H]1C[C@@H]1C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360186 176384288 /nfs/dbraw/zinc/38/42/88/176384288.db2.gz FJYJSOFFRYBEGG-SKDRFNHKSA-N 0 0 218.300 1.883 10 10 BDCERN C[C@@H]1CO[C@@H](C)CN1C(=O)Nc1ccc(N)cc1 ZINC000035789081 177221115 /nfs/dbraw/zinc/22/11/15/177221115.db2.gz RBGRISKXAOIRKC-ZJUUUORDSA-N 0 0 249.314 1.910 10 10 BDCERN C[C@H]1C[C@H]1NC(=O)COc1ccc(N)cc1 ZINC000052268625 177383226 /nfs/dbraw/zinc/38/32/26/177383226.db2.gz SGZGSYJNUBFGHJ-GZMMTYOYSA-N 0 0 220.272 1.172 10 10 BDCERN CN1CCCc2cc(Cn3nccc3N)ccc21 ZINC000050286975 536397084 /nfs/dbraw/zinc/39/70/84/536397084.db2.gz NPQNOHBYTHWCTL-UHFFFAOYSA-N 0 0 242.326 1.896 10 10 BDCERN CC[C@@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000163176285 636134047 /nfs/dbraw/zinc/13/40/47/636134047.db2.gz XQLMSSWCIGBTMP-JTQLQIEISA-N 0 0 227.279 1.782 10 10 BDCERN CN1CC[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000165156201 640541257 /nfs/dbraw/zinc/54/12/57/640541257.db2.gz ICLQQMFZUFYXBW-JTQLQIEISA-N 0 0 224.279 1.325 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCC[C@H](O)C1 ZINC000158717367 641646599 /nfs/dbraw/zinc/64/65/99/641646599.db2.gz UCISUGKWRVYICT-MNOVXSKESA-N 0 0 239.290 1.924 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC1CSC1 ZINC000700434496 711993948 /nfs/dbraw/zinc/99/39/48/711993948.db2.gz OXHLHSKQHACHRE-UHFFFAOYSA-N 0 0 227.304 1.984 10 10 BDCERN O=[N+]([O-])c1cc(F)cc([C@H]2CCC[NH2+]2)c1[O-] ZINC000072202398 343071814 /nfs/dbraw/zinc/07/18/14/343071814.db2.gz MHLKPAKJFJUQNV-MRVPVSSYSA-N 0 0 226.207 1.864 10 10 BDCERN CCN1C(=O)/C(=C\N(C)C)SC1=S ZINC000072416150 343951940 /nfs/dbraw/zinc/95/19/40/343951940.db2.gz RQAKTNCDTMXFHS-AATRIKPKSA-N 0 0 216.331 1.270 10 10 BDCERN CC(C)N1C(=O)C(Cl)=C(N=[N+]=[N-])[C@@H]1O ZINC000238185614 344984729 /nfs/dbraw/zinc/98/47/29/344984729.db2.gz WFWBRQUJIRFBLM-ZETCQYMHSA-N 0 0 216.628 1.316 10 10 BDCERN COC(=O)C[C@@H](OC)c1ccc(O)c(O)c1 ZINC000013341275 290758939 /nfs/dbraw/zinc/75/89/39/290758939.db2.gz MQBHUFWQURHVOQ-SNVBAGLBSA-N 0 0 226.228 1.348 10 10 biogenic,in-vitro BDCERN Cc1ccn(Cc2ccc(N)cc2)c(=O)c1 ZINC000033513316 179410476 /nfs/dbraw/zinc/41/04/76/179410476.db2.gz IGLPRHFRLAJIOR-UHFFFAOYSA-N 0 0 214.268 1.787 10 10 BDCERN [O-]c1c(Cl)cccc1C[NH2+]C1COC1 ZINC000159153541 348865170 /nfs/dbraw/zinc/86/51/70/348865170.db2.gz GGYJABROOPABDI-UHFFFAOYSA-N 0 0 213.664 1.534 10 10 BDCERN CCN(c1ccc(N)cc1)S(C)(=O)=O ZINC000063114448 351211038 /nfs/dbraw/zinc/21/10/38/351211038.db2.gz QFSBAICDBVRREL-UHFFFAOYSA-N 0 0 214.290 1.055 10 10 BDCERN [NH3+]Cc1c([O-])cc(Br)cc1F ZINC000306931011 351357091 /nfs/dbraw/zinc/35/70/91/351357091.db2.gz CFZMFUUACWDFQV-UHFFFAOYSA-N 0 0 220.041 1.753 10 10 BDCERN Nc1ccc(Sc2nccs2)nn1 ZINC000160020922 353011227 /nfs/dbraw/zinc/01/12/27/353011227.db2.gz FTPYTNXOIWJKMB-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN CC(=O)CC(=O)N(C)[C@@H](C)c1ccccc1O ZINC000037839547 188470446 /nfs/dbraw/zinc/47/04/46/188470446.db2.gz HPNPFWWUWDIGJJ-JTQLQIEISA-N 0 0 235.283 1.891 10 10 BDCERN CN1C(=O)/C(=C/NC2CC2)SC1=S ZINC000618255355 356469095 /nfs/dbraw/zinc/46/90/95/356469095.db2.gz YRAFRBOVMKNTMH-XQRVVYSFSA-N 0 0 214.315 1.070 10 10 BDCERN Cn1c2ccccc2c2c1CCN(C=O)CC2 ZINC000584591774 358250446 /nfs/dbraw/zinc/25/04/46/358250446.db2.gz JUGJFDCHJOTSGY-UHFFFAOYSA-N 0 0 228.295 1.735 10 10 BDCERN NC(=O)c1ccc(Oc2ccc(N)cn2)cc1 ZINC000019480019 181301222 /nfs/dbraw/zinc/30/12/22/181301222.db2.gz GDHUODIGFUNPHB-UHFFFAOYSA-N 0 0 229.239 1.555 10 10 BDCERN C[C@H](NC(N)=[NH2+])c1cc(Cl)ccc1O ZINC000306591109 360505301 /nfs/dbraw/zinc/50/53/01/360505301.db2.gz VJDHQKZVLFQGBV-YFKPBYRVSA-N 0 0 213.668 1.590 10 10 BDCERN Nc1ccc(-n2nnnc2-c2ccccc2)cc1 ZINC000050308694 181698036 /nfs/dbraw/zinc/69/80/36/181698036.db2.gz DPTGYNQRCRACDC-UHFFFAOYSA-N 0 0 237.266 1.912 10 10 BDCERN Nc1ccc(CCC(=O)O[C@@H]2CCOC2)cc1 ZINC000104106610 181704704 /nfs/dbraw/zinc/70/47/04/181704704.db2.gz PPBXTMHHIFFKMR-GFCCVEGCSA-N 0 0 235.283 1.534 10 10 BDCERN Nc1ccc(OCCOC[C@@H]2CCOC2)cc1 ZINC000049688848 181721670 /nfs/dbraw/zinc/72/16/70/181721670.db2.gz MWTYGXDSFDNYDG-LLVKDONJSA-N 0 0 237.299 1.701 10 10 BDCERN CN(C)NCc1cc(Cl)ccc1O ZINC000134179714 372173669 /nfs/dbraw/zinc/17/36/69/372173669.db2.gz QUEYELNJKKACFB-UHFFFAOYSA-N 0 0 200.669 1.612 10 10 BDCERN O=c1ccn(-c2ccc(O)c(O)c2)cc1 ZINC000039096392 183003497 /nfs/dbraw/zinc/00/34/97/183003497.db2.gz CQUMFASXZFJENB-UHFFFAOYSA-N 0 0 203.197 1.249 10 10 BDCERN COC[C@@H](C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165159476 385078277 /nfs/dbraw/zinc/07/82/77/385078277.db2.gz CHXWMJRRKYHBRQ-VIFPVBQESA-N 0 0 227.279 1.903 10 10 BDCERN Cc1ccc(C(=O)N[C@H]2C[C@H]2C)c(O)c1O ZINC000179476502 385470183 /nfs/dbraw/zinc/47/01/83/385470183.db2.gz BFRDIYZAYTTXIS-APPZFPTMSA-N 0 0 221.256 1.544 10 10 BDCERN [NH3+]Cc1cc(C(=O)[O-])cc(Cl)c1[O-] ZINC000575602205 387369127 /nfs/dbraw/zinc/36/91/27/387369127.db2.gz LUMJKCWCKWKHGR-UHFFFAOYSA-N 0 0 201.609 1.203 10 10 BDCERN CCOCC[NH2+]Cc1cccc(F)c1[O-] ZINC000165151460 388251133 /nfs/dbraw/zinc/25/11/33/388251133.db2.gz BUIAJCYDOOQYMX-UHFFFAOYSA-N 0 0 213.252 1.657 10 10 BDCERN CC(=O)[C@@H]1C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O1 ZINC000265540749 135145427 /nfs/dbraw/zinc/14/54/27/135145427.db2.gz RYPOUKODPUOITK-COPLHBTASA-N 0 0 244.246 1.428 10 10 BDCERN CC(C)COCC(=O)Nc1ccc(N)cc1 ZINC000019277405 167023712 /nfs/dbraw/zinc/02/37/12/167023712.db2.gz RLWWGQBZMYHRGV-UHFFFAOYSA-N 0 0 222.288 1.880 10 10 BDCERN CC1=NN(C=O)[C@@H](c2ccccc2O)C1 ZINC000064539731 168133510 /nfs/dbraw/zinc/13/35/10/168133510.db2.gz JCUPNQMJPGSMQY-SNVBAGLBSA-N 0 0 204.229 1.671 10 10 BDCERN CCNC(=O)N(CC)Cc1ccc(N)cc1 ZINC000035361280 170071521 /nfs/dbraw/zinc/07/15/21/170071521.db2.gz DEWUCUJXZUMBNO-UHFFFAOYSA-N 0 0 221.304 1.820 10 10 BDCERN CCNC(=O)[C@@H](C)Nc1ccc(N)cc1 ZINC000049193425 170089389 /nfs/dbraw/zinc/08/93/89/170089389.db2.gz GKBOUYVSKBWACL-MRVPVSSYSA-N 0 0 207.277 1.205 10 10 BDCERN CC[NH2+][C@@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000037902559 170155225 /nfs/dbraw/zinc/15/52/25/170155225.db2.gz HCNPAVNIKZSILR-CYBMUJFWSA-N 0 0 236.315 1.662 10 10 BDCERN CCc1nc([C@H](N)c2ccc(N(C)C)cc2)no1 ZINC000036762638 172006930 /nfs/dbraw/zinc/00/69/30/172006930.db2.gz FBUWWZDJKNCJLW-GFCCVEGCSA-N 0 0 246.314 1.746 10 10 BDCERN CN(C)C(=O)CCN(C)c1ccc(N)cc1 ZINC000037898083 172357333 /nfs/dbraw/zinc/35/73/33/172357333.db2.gz XEOSTDDCXHEBCJ-UHFFFAOYSA-N 0 0 221.304 1.183 10 10 BDCERN CNC(=O)CSCCOc1ccc(N)cc1 ZINC000058262812 173279613 /nfs/dbraw/zinc/27/96/13/173279613.db2.gz LRWJXORPRWVDKH-UHFFFAOYSA-N 0 0 240.328 1.127 10 10 BDCERN COc1cc([N+](=O)[O-])c(C(N)=O)cc1C=S ZINC000095932822 175017663 /nfs/dbraw/zinc/01/76/63/175017663.db2.gz VLDOHVUOGPOBBF-UHFFFAOYSA-N 0 0 240.240 1.050 10 10 BDCERN COc1ccc(N2CC[C@@H](CO)C2)cc1OC ZINC000011893000 175139893 /nfs/dbraw/zinc/13/98/93/175139893.db2.gz KWVYVWBTILRHTE-SNVBAGLBSA-N 0 0 237.299 1.522 10 10 BDCERN COc1ccc(O)c(CNc2cncnc2)c1 ZINC000083357861 175158988 /nfs/dbraw/zinc/15/89/88/175158988.db2.gz GBMXUIVQBCMRSZ-UHFFFAOYSA-N 0 0 231.255 1.803 10 10 BDCERN C[C@@H]1CCCN1c1cc2c(cc1N)OCC(=O)N2 ZINC000037910167 176111427 /nfs/dbraw/zinc/11/14/27/176111427.db2.gz MWVYXDPREAZLFQ-MRVPVSSYSA-N 0 0 247.298 1.588 10 10 BDCERN C[C@@H]1C[C@@H]1C(=O)NCCOc1ccc(N)cc1 ZINC000038079513 176386941 /nfs/dbraw/zinc/38/69/41/176386941.db2.gz OZSVEIYXDDKCKT-SKDRFNHKSA-N 0 0 234.299 1.420 10 10 BDCERN C[C@H]1CCCN1c1cc2c(cc1N)OCC(=O)N2 ZINC000037910168 177112142 /nfs/dbraw/zinc/11/21/42/177112142.db2.gz MWVYXDPREAZLFQ-QMMMGPOBSA-N 0 0 247.298 1.588 10 10 BDCERN CN(C)c1ccc(CN2CCNC2=O)cc1 ZINC000229008353 522181545 /nfs/dbraw/zinc/18/15/45/522181545.db2.gz WKBFHFDTGUAAFB-UHFFFAOYSA-N 0 0 219.288 1.278 10 10 BDCERN Nc1ccc(NC(=O)NCC[C@@H]2CCCO2)cc1 ZINC000044511036 640388829 /nfs/dbraw/zinc/38/88/29/640388829.db2.gz PMDMKZDWQVQYRV-LBPRGKRZSA-N 0 0 249.314 1.959 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CC12CC(O)C2 ZINC000724985995 710752969 /nfs/dbraw/zinc/75/29/69/710752969.db2.gz MHTKOHGKSWMZCM-DMLGSKKGSA-N 0 0 237.274 1.534 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H](CO)C1CC1 ZINC000309570509 711646453 /nfs/dbraw/zinc/64/64/53/711646453.db2.gz MQCQZDVZTIFXSM-NSHDSACASA-N 0 0 225.263 1.392 10 10 BDCERN Nc1ccc(CC(=O)N[C@@H]2CCC[C@H](O)C2)cc1 ZINC000037001012 712528867 /nfs/dbraw/zinc/52/88/67/712528867.db2.gz OPUWCTXYEVWSPX-OLZOCXBDSA-N 0 0 248.326 1.231 10 10 BDCERN Cc1cc(Cl)c([O-])c([C@@H]([NH3+])CO)c1 ZINC000072197906 178060554 /nfs/dbraw/zinc/06/05/54/178060554.db2.gz QZZOFFSACRWEPA-QMMMGPOBSA-N 0 0 201.653 1.346 10 10 BDCERN COC(=O)Cn1ccc(-c2cccnc2)cc1=O ZINC000536960113 398199367 /nfs/dbraw/zinc/19/93/67/398199367.db2.gz SCXCDEXSPWVRJL-UHFFFAOYSA-N 0 0 244.250 1.083 10 10 BDCERN CCOC(=O)[C@H](C)Cc1ccc(O)c(O)c1 ZINC000260531612 259326665 /nfs/dbraw/zinc/32/66/65/259326665.db2.gz RSOGQHZBLMYNLT-MRVPVSSYSA-N 0 0 224.256 1.840 10 10 BDCERN CCOc1cccc([C@@H](CCO)NO)c1O ZINC000309197935 342907587 /nfs/dbraw/zinc/90/75/87/342907587.db2.gz VKXNFLKSMVBPBQ-SECBINFHSA-N 0 0 227.260 1.193 10 10 BDCERN c1n[nH]cc1[C@@H]1CNc2ccccc2N1 ZINC000616690797 343541091 /nfs/dbraw/zinc/54/10/91/343541091.db2.gz SDBGCJWYZBALQW-NSHDSACASA-N 0 0 200.245 1.988 10 10 BDCERN CO[C@@H]1CN(c2ccc(N)cc2)C[C@@H]1OC ZINC000234987238 343794908 /nfs/dbraw/zinc/79/49/08/343794908.db2.gz UQPBKPAXHRNTNW-TXEJJXNPSA-N 0 0 222.288 1.119 10 10 BDCERN CC[C@H]1CN(c2ccc(N)cc2)CC[C@@H]1O ZINC000409436078 343836736 /nfs/dbraw/zinc/83/67/36/343836736.db2.gz XYLFIKIJRGJELC-GWCFXTLKSA-N 0 0 220.316 1.866 10 10 BDCERN C[C@H]1C[C@@H]1Nc1c(N)cccc1C(N)=O ZINC000164087463 346590428 /nfs/dbraw/zinc/59/04/28/346590428.db2.gz FICCKDICFHMSGX-RCOVLWMOSA-N 0 0 205.261 1.188 10 10 BDCERN NC(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035365975 181249637 /nfs/dbraw/zinc/24/96/37/181249637.db2.gz XNSQMPYBORHYGG-UHFFFAOYSA-N 0 0 205.261 1.312 10 10 BDCERN CC([O-])=C([N+]#N)C(=O)Nc1ccccc1C ZINC000584625427 358293951 /nfs/dbraw/zinc/29/39/51/358293951.db2.gz UGVHZHVFHHPCBD-UHFFFAOYSA-N 0 0 217.228 1.193 10 10 BDCERN NC(=O)c1ccccc1NCc1ccc(N)cc1 ZINC000037670978 181306684 /nfs/dbraw/zinc/30/66/84/181306684.db2.gz JQEKOAVZHSUTAO-UHFFFAOYSA-N 0 0 241.294 1.980 10 10 BDCERN Nc1ccc(-n2ccc3nnsc3c2=O)cc1 ZINC000072416321 181697102 /nfs/dbraw/zinc/69/71/02/181697102.db2.gz YODBOFWENDCWBK-UHFFFAOYSA-N 0 0 244.279 1.424 10 10 BDCERN Nc1ccc(CNc2ccncn2)cc1 ZINC000040863500 181707296 /nfs/dbraw/zinc/70/72/96/181707296.db2.gz IWUMXELGBPVFAF-UHFFFAOYSA-N 0 0 200.245 1.671 10 10 BDCERN OC[C@@H]1CCN(c2ccc3c(c2)OCO3)C1 ZINC000011893062 183123674 /nfs/dbraw/zinc/12/36/74/183123674.db2.gz AXLWJKUQWQGXOD-SECBINFHSA-N 0 0 221.256 1.234 10 10 BDCERN Oc1ccc(CNc2cncnc2)c(O)c1O ZINC000083359404 183271812 /nfs/dbraw/zinc/27/18/12/183271812.db2.gz TWWCHLGQSFMSQH-UHFFFAOYSA-N 0 0 233.227 1.206 10 10 BDCERN Oc1ccc(F)cc1CNc1cncnc1 ZINC000083349656 183274889 /nfs/dbraw/zinc/27/48/89/183274889.db2.gz ZDQGHTKPCZKNIQ-UHFFFAOYSA-N 0 0 219.219 1.933 10 10 BDCERN CCCN(CCC(=O)N(C)C)c1ccc(N)cc1 ZINC000063115603 169138496 /nfs/dbraw/zinc/13/84/96/169138496.db2.gz ZZZQUIAJVLHTRZ-UHFFFAOYSA-N 0 0 249.358 1.964 10 10 BDCERN Oc1ccccc1CNc1nncs1 ZINC000083345035 183303270 /nfs/dbraw/zinc/30/32/70/183303270.db2.gz KQKJWDNOMMPLBF-UHFFFAOYSA-N 0 0 207.258 1.856 10 10 BDCERN CCCS(=O)(=O)Cc1ccc(N)cc1 ZINC000035320467 169329972 /nfs/dbraw/zinc/32/99/72/169329972.db2.gz PSEUDSOHLGYRLU-UHFFFAOYSA-N 0 0 213.302 1.594 10 10 BDCERN C/C=C\Cc1cc(C=O)c(O)c(O)c1O ZINC000039096761 384103121 /nfs/dbraw/zinc/10/31/21/384103121.db2.gz YWDPPZMIBBLYKK-IHWYPQMZSA-N 0 0 208.213 1.735 10 10 BDCERN O=C1CCN(Cc2ccccc2O)C(=O)C1 ZINC000299890015 384573997 /nfs/dbraw/zinc/57/39/97/384573997.db2.gz SIEWADAHERHDGE-UHFFFAOYSA-N 0 0 219.240 1.084 10 10 BDCERN [NH3+][C@@H](CO)c1c([O-])c(Cl)ccc1F ZINC000072198011 384810290 /nfs/dbraw/zinc/81/02/90/384810290.db2.gz FXLGOXMRJDJZOP-LURJTMIESA-N 0 0 205.616 1.177 10 10 BDCERN CCCN1C(=O)C(Cl)=C(N=[N+]=[N-])[C@@H]1O ZINC000575422206 387032707 /nfs/dbraw/zinc/03/27/07/387032707.db2.gz HPVIKJQVLAJKJZ-ZETCQYMHSA-N 0 0 216.628 1.318 10 10 BDCERN CC(C)NC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020387962 167082045 /nfs/dbraw/zinc/08/20/45/167082045.db2.gz HHNZAPIVHHNHQH-SECBINFHSA-N 0 0 222.288 1.561 10 10 BDCERN CCN(c1cc2c(cc1N)OCC(=O)N2)C1CC1 ZINC000035453219 169941322 /nfs/dbraw/zinc/94/13/22/169941322.db2.gz KTZLWAJFRUEIQU-UHFFFAOYSA-N 0 0 247.298 1.588 10 10 BDCERN CCOC(=O)[C@H](C)NCc1ccc(O)cc1O ZINC000049368563 170268539 /nfs/dbraw/zinc/26/85/39/170268539.db2.gz OZFLYJRAFCGREE-QMMMGPOBSA-N 0 0 239.271 1.139 10 10 BDCERN CC[C@@]1(C)NC(=O)N(Cc2ccc(N)cc2)C1=O ZINC000019385307 171209421 /nfs/dbraw/zinc/20/94/21/171209421.db2.gz GNOWPYWVFWLJNG-CYBMUJFWSA-N 0 0 247.298 1.489 10 10 BDCERN CC[C@H](C)C(=O)NCCOc1ccc(N)cc1 ZINC000038079530 171251316 /nfs/dbraw/zinc/25/13/16/171251316.db2.gz QDJZUWBRKFLPTP-JTQLQIEISA-N 0 0 236.315 1.810 10 10 BDCERN CC[C@H](C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000035320106 171357036 /nfs/dbraw/zinc/35/70/36/171357036.db2.gz BXYQTZZBXQACEY-VIFPVBQESA-N 0 0 227.329 1.982 10 10 BDCERN CCc1nnc(COc2ccc(N)cc2)o1 ZINC000038055849 172054966 /nfs/dbraw/zinc/05/49/66/172054966.db2.gz WGLVGQGDPAKSPI-UHFFFAOYSA-N 0 0 219.244 1.793 10 10 BDCERN CN(C(=O)Nc1ccc(N)cc1)C1CC1 ZINC000035408123 172322929 /nfs/dbraw/zinc/32/29/29/172322929.db2.gz UNYJCSLFVBEQER-UHFFFAOYSA-N 0 0 205.261 1.895 10 10 BDCERN CN1CCN(CCCOc2ccc(N)cc2)C1=O ZINC000052885404 173080232 /nfs/dbraw/zinc/08/02/32/173080232.db2.gz VNZHWRQCVSEUJP-UHFFFAOYSA-N 0 0 249.314 1.405 10 10 BDCERN CN1CCc2cc(O)c(O)c3c2[C@@H]1CC3=O ZINC000039098075 173172534 /nfs/dbraw/zinc/17/25/34/173172534.db2.gz QJZXVGUIICOKKV-ZETCQYMHSA-N 0 0 219.240 1.213 10 10 BDCERN COC(=O)c1ccc(Oc2ccc(N)cc2)nn1 ZINC000038056452 173887152 /nfs/dbraw/zinc/88/71/52/173887152.db2.gz RTMWPLGTBYTKQB-UHFFFAOYSA-N 0 0 245.238 1.638 10 10 BDCERN COCCOC1CN(c2ccc(N)cc2)C1 ZINC000095908475 174344371 /nfs/dbraw/zinc/34/43/71/174344371.db2.gz AKYCJCBDSVFVHM-UHFFFAOYSA-N 0 0 222.288 1.120 10 10 BDCERN CON(C)C(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000070153302 174654310 /nfs/dbraw/zinc/65/43/10/174654310.db2.gz FPZCXTWDNPMIBV-JXMROGBWSA-N 0 0 234.299 1.786 10 10 BDCERN C[C@@H]([NH2+]CC1CC(O)C1)c1ccc(F)cc1[O-] ZINC000091525760 322931462 /nfs/dbraw/zinc/93/14/62/322931462.db2.gz LHYPEMZTFMPBCY-FKTRJACZSA-N 0 0 239.290 1.953 10 10 BDCERN C[C@@H](Oc1ccc(N)cc1)C(=O)NC(C)(C)C ZINC000020388135 176004633 /nfs/dbraw/zinc/00/46/33/176004633.db2.gz CORSBJFGGQBHLT-SECBINFHSA-N 0 0 236.315 1.951 10 10 BDCERN C[C@@H]1CN(C(=O)Nc2ccc(N)cc2)[C@H](C)CO1 ZINC000035789077 176253001 /nfs/dbraw/zinc/25/30/01/176253001.db2.gz RBGRISKXAOIRKC-NXEZZACHSA-N 0 0 249.314 1.910 10 10 BDCERN C[C@H]1C(=O)N(c2ccc(N)cc2)C(=O)N1C ZINC000054069573 177057585 /nfs/dbraw/zinc/05/75/85/177057585.db2.gz YEEOTBAXPPJSPT-ZETCQYMHSA-N 0 0 219.244 1.056 10 10 BDCERN C[C@@H](O)[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000309065381 631830140 /nfs/dbraw/zinc/83/01/40/631830140.db2.gz YZNANXCMSOSYDB-HTQZYQBOSA-N 0 0 213.252 1.390 10 10 BDCERN C[C@@H]1CC[C@H](C(=O)N(C)c2ccc(N)cc2)O1 ZINC000157816173 632922441 /nfs/dbraw/zinc/92/24/41/632922441.db2.gz HATFEFLEIXEYAX-BXKDBHETSA-N 0 0 234.299 1.799 10 10 BDCERN CCc1nc(Cc2ccc(N)cc2)n(C)n1 ZINC000054697068 640305964 /nfs/dbraw/zinc/30/59/64/640305964.db2.gz ZJFRJYVFXMSDOD-UHFFFAOYSA-N 0 0 216.288 1.551 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]Cc1cc[nH]n1 ZINC000165155946 640539106 /nfs/dbraw/zinc/53/91/06/640539106.db2.gz OWXRXASNYJHISX-UHFFFAOYSA-N 0 0 221.235 1.544 10 10 BDCERN CO[C@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000706498295 712147203 /nfs/dbraw/zinc/14/72/03/712147203.db2.gz LMNAKAWQJQQSAO-MGCOHNPYSA-N 0 0 225.263 1.798 10 10 BDCERN O=C(c1cccc(O)c1O)N1C[C@@H]2CCC[C@@H]21 ZINC000706841398 712157512 /nfs/dbraw/zinc/15/75/12/712157512.db2.gz UGBQSENQKGVHID-WPRPVWTQSA-N 0 0 233.267 1.722 10 10 BDCERN C[C@H](O)[C@H](C)[NH2+]Cc1cccc(Cl)c1[O-] ZINC000379915564 712626457 /nfs/dbraw/zinc/62/64/57/712626457.db2.gz BUXFOMUKEGMLJS-YUMQZZPRSA-N 0 0 229.707 1.905 10 10 BDCERN C[C@H](C(=O)[O-])N1CCCc2cc(C[NH3+])ccc21 ZINC000700883831 976987879 /nfs/dbraw/zinc/98/78/79/976987879.db2.gz UBPOWRMLZVKOHR-SECBINFHSA-N 0 0 234.299 1.371 10 10 BDCERN Cc1ccc(=O)n(Cc2ccc(N)cc2)n1 ZINC000061809890 178361879 /nfs/dbraw/zinc/36/18/79/178361879.db2.gz TZRBNDZBGYJDHB-UHFFFAOYSA-N 0 0 215.256 1.182 10 10 BDCERN O=c1c(O)ccc2cccc(O)c(O)c1-2 ZINC000000340395 342684122 /nfs/dbraw/zinc/68/41/22/342684122.db2.gz OLSYHLURTGEIBH-UHFFFAOYSA-N 0 0 204.181 1.317 10 10 in-vitro BDCERN O=C1CC[C@@H](Cc2ccc(O)c(O)c2)O1 ZINC000006091886 342773495 /nfs/dbraw/zinc/77/34/95/342773495.db2.gz ZNXXWTPQHVLMQT-QMMMGPOBSA-N 0 0 208.213 1.346 10 10 endogenous,in-man BDCERN COc1ccc(N(C[C@H](C)O)C[C@H](C)O)cc1 ZINC000049829785 343122391 /nfs/dbraw/zinc/12/23/91/343122391.db2.gz UEFOEQXBCCYPRE-QWRGUYRKSA-N 0 0 239.315 1.263 10 10 BDCERN Nc1ccc(N2C[C@H]3CCC[C@]3(CO)C2)cc1 ZINC000409432340 343826048 /nfs/dbraw/zinc/82/60/48/343826048.db2.gz LDJJQSPCVCVCAF-BXUZGUMPSA-N 0 0 232.327 1.868 10 10 BDCERN O=[N+]([O-])c1cc([C@H]2CCC[NH2+]2)cc(O)c1[O-] ZINC000309378486 344163102 /nfs/dbraw/zinc/16/31/02/344163102.db2.gz IXBFXEIYSSCBMK-SSDOTTSWSA-N 0 0 224.216 1.431 10 10 BDCERN COc1ccc(Nc2ccc(N)cc2)nn1 ZINC000115500736 347044586 /nfs/dbraw/zinc/04/45/86/347044586.db2.gz XCGMQDKCUIYYSO-UHFFFAOYSA-N 0 0 216.244 1.811 10 10 BDCERN Cn1ccnc1Sc1ncc(N)s1 ZINC000226767318 344730659 /nfs/dbraw/zinc/73/06/59/344730659.db2.gz MYZMMCQLCQRLMJ-UHFFFAOYSA-N 0 0 212.303 1.610 10 10 BDCERN CO[C@@H]1CCOc2ccc(N3CC[NH2+]CC3)cc21 ZINC000167809696 346718282 /nfs/dbraw/zinc/71/82/82/346718282.db2.gz GTVPJNXQMCHYAB-CYBMUJFWSA-N 0 0 248.326 1.566 10 10 BDCERN O=C1CCN(c2ccc3c(c2)OCO3)C1 ZINC000037240067 348279759 /nfs/dbraw/zinc/27/97/59/348279759.db2.gz LLRNVFMSANODLN-UHFFFAOYSA-N 0 0 205.213 1.195 10 10 BDCERN Cc1nccn1[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000022220333 180271662 /nfs/dbraw/zinc/27/16/62/180271662.db2.gz URUCIXLQKIUBHS-VIFPVBQESA-N 0 0 244.298 1.973 10 10 BDCERN c1nnoc1[C@H]1CNc2ccccc2N1 ZINC000616681008 351248125 /nfs/dbraw/zinc/24/81/25/351248125.db2.gz RGHFYLZLGIHVHH-SECBINFHSA-N 0 0 202.217 1.648 10 10 BDCERN Cn1cc(NC(=O)Cc2ccc(N)cc2)cn1 ZINC000035737321 180657080 /nfs/dbraw/zinc/65/70/80/180657080.db2.gz ORZKIZDBZPPSJC-UHFFFAOYSA-N 0 0 230.271 1.184 10 10 BDCERN CCCNC(=O)Nc1ccc(O)c(O)c1O ZINC000584621125 358288413 /nfs/dbraw/zinc/28/84/13/358288413.db2.gz ZRJBKGIDRLBCIQ-UHFFFAOYSA-N 0 0 226.232 1.335 10 10 BDCERN C[C@@H]1C(=O)c2ccccc2C(=O)[C@]1(C)O ZINC000584657241 358308751 /nfs/dbraw/zinc/30/87/51/358308751.db2.gz HBHCPYDQQXSFOE-JMCQJSRRSA-N 0 0 204.225 1.453 10 10 BDCERN Nc1ccc(Cn2ccc(=O)cc2)cc1 ZINC000033509375 181710715 /nfs/dbraw/zinc/71/07/15/181710715.db2.gz QVXXPGWHCAFGAR-UHFFFAOYSA-N 0 0 200.241 1.479 10 10 BDCERN Oc1ccc(-c2ncc(F)cn2)cc1O ZINC000040379887 183266182 /nfs/dbraw/zinc/26/61/82/183266182.db2.gz NMYCIHAYVWNSFG-UHFFFAOYSA-N 0 0 206.176 1.694 10 10 BDCERN Oc1ccc(CNCc2cc[nH]n2)cc1O ZINC000041013971 183270581 /nfs/dbraw/zinc/27/05/81/183270581.db2.gz KZUBDAGIIYFADC-UHFFFAOYSA-N 0 0 219.244 1.111 10 10 BDCERN Oc1cc2c(cc1CNc1cn[nH]c1)OCO2 ZINC000042879756 183260731 /nfs/dbraw/zinc/26/07/31/183260731.db2.gz PVUDQJGHBUEARU-UHFFFAOYSA-N 0 0 233.227 1.456 10 10 BDCERN CCCNC(=O)N(C)Cc1ccc(N)cc1 ZINC000035360337 169234377 /nfs/dbraw/zinc/23/43/77/169234377.db2.gz DWPMDQDZYQKDIN-UHFFFAOYSA-N 0 0 221.304 1.820 10 10 BDCERN [NH3+][C@@H](CO)c1cc(Cl)cc(F)c1[O-] ZINC000072198009 384812611 /nfs/dbraw/zinc/81/26/11/384812611.db2.gz QSJVBLLVTJIPLX-ZETCQYMHSA-N 0 0 205.616 1.177 10 10 BDCERN [NH3+][C@@H](CC(F)F)c1cc([N+](=O)[O-])ccc1[O-] ZINC000575439668 387126320 /nfs/dbraw/zinc/12/63/20/387126320.db2.gz UBZCCNZFASVFMK-ZETCQYMHSA-N 0 0 232.186 1.955 10 10 BDCERN CC(C)CCNC(=O)COc1ccc(N)cc1 ZINC000038055444 166846269 /nfs/dbraw/zinc/84/62/69/166846269.db2.gz IXCYMAYUGKBOAS-UHFFFAOYSA-N 0 0 236.315 1.810 10 10 BDCERN CC1(C)CC(=O)c2cc(O)c(O)cc2O1 ZINC000013459403 398088977 /nfs/dbraw/zinc/08/89/77/398088977.db2.gz JGRHFPHUUWREDA-UHFFFAOYSA-N 0 0 208.213 1.842 10 10 BDCERN CC(C)NC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020387968 167083611 /nfs/dbraw/zinc/08/36/11/167083611.db2.gz HHNZAPIVHHNHQH-VIFPVBQESA-N 0 0 222.288 1.561 10 10 BDCERN CC(C)c1cc(O)ccc1NS(C)(=O)=O ZINC000095710351 167577380 /nfs/dbraw/zinc/57/73/80/167577380.db2.gz GDJZZVDJSQADEO-UHFFFAOYSA-N 0 0 229.301 1.887 10 10 BDCERN CCC(=O)Nc1ccnn1-c1ccc(N)cc1 ZINC000061628785 168247260 /nfs/dbraw/zinc/24/72/60/168247260.db2.gz GETWMBQKMMTTCF-UHFFFAOYSA-N 0 0 230.271 1.803 10 10 BDCERN CCOC(=O)CNCc1cc(Cl)ccc1O ZINC000037472488 170225499 /nfs/dbraw/zinc/22/54/99/170225499.db2.gz KNEKGZCEGGIFHH-UHFFFAOYSA-N 0 0 243.690 1.698 10 10 BDCERN CCOC(=O)CN[C@@H](C)c1cc(C)ccc1O ZINC000037563778 170226638 /nfs/dbraw/zinc/22/66/38/170226638.db2.gz OGTAFMZNZQHLOE-JTQLQIEISA-N 0 0 237.299 1.914 10 10 BDCERN CCOC(=O)[C@H](C)NCc1ccc(O)c(O)c1 ZINC000049368435 170268032 /nfs/dbraw/zinc/26/80/32/170268032.db2.gz HEJIHESYRBMKCU-QMMMGPOBSA-N 0 0 239.271 1.139 10 10 BDCERN CC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020388002 171332492 /nfs/dbraw/zinc/33/24/92/171332492.db2.gz FOVDDBTVWYIEEK-VHSXEESVSA-N 0 0 236.315 1.951 10 10 BDCERN CCc1noc(Cc2ccc(N)cc2)n1 ZINC000020005535 172084377 /nfs/dbraw/zinc/08/43/77/172084377.db2.gz OYFUBVQNGFQYKP-UHFFFAOYSA-N 0 0 203.245 1.805 10 10 BDCERN COc1cc(N2C(=O)CC(C)CC2=O)ccc1N ZINC000061829042 174997580 /nfs/dbraw/zinc/99/75/80/174997580.db2.gz OWTBSAMGZTXGCY-UHFFFAOYSA-N 0 0 248.282 1.567 10 10 BDCERN COc1cc2oc(=O)ccc2c(O)c1O ZINC000014776044 175029514 /nfs/dbraw/zinc/02/95/14/175029514.db2.gz ICFLIFNKWPXOAM-UHFFFAOYSA-N 0 0 208.169 1.213 10 10 BDCERN COc1ccc(N2CC[C@H](CO)C2)cc1OC ZINC000011893004 175139235 /nfs/dbraw/zinc/13/92/35/175139235.db2.gz KWVYVWBTILRHTE-JTQLQIEISA-N 0 0 237.299 1.522 10 10 BDCERN CSC[C@@H](O)c1ccc(O)c(O)c1 ZINC000039096153 175516411 /nfs/dbraw/zinc/51/64/11/175516411.db2.gz GDDBGNBZWLZKEN-SECBINFHSA-N 0 0 200.259 1.494 10 10 BDCERN C[C@@H]1CN(C(=O)Nc2ccc(N)cc2)CCCO1 ZINC000061935726 176253252 /nfs/dbraw/zinc/25/32/52/176253252.db2.gz UYZFYLWJBOYXME-SNVBAGLBSA-N 0 0 249.314 1.912 10 10 BDCERN C[C@H](Oc1ccc(N)cc1)C(=O)N1CCCC1 ZINC000020388085 177023538 /nfs/dbraw/zinc/02/35/38/177023538.db2.gz OSPDEPSZBRJSAW-JTQLQIEISA-N 0 0 234.299 1.659 10 10 BDCERN Nc1ccc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)cc1 ZINC000249999593 635694501 /nfs/dbraw/zinc/69/45/01/635694501.db2.gz PRBPERHUEGFPIL-ZSBIGDGJSA-N 0 0 230.311 1.931 10 10 BDCERN CN1CC[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000712559682 712445763 /nfs/dbraw/zinc/44/57/63/712445763.db2.gz VTISNKIHUOTIKM-SNVBAGLBSA-N 0 0 224.279 1.325 10 10 BDCERN Nc1ccc(CC(=O)N[C@@H]2CCC[C@@H](O)C2)cc1 ZINC000037001014 712528702 /nfs/dbraw/zinc/52/87/02/712528702.db2.gz OPUWCTXYEVWSPX-CHWSQXEVSA-N 0 0 248.326 1.231 10 10 BDCERN CC(C)[S@@](=O)c1cccc(O)c1O ZINC000039096138 343382636 /nfs/dbraw/zinc/38/26/36/343382636.db2.gz FTWBOWIMRYMMJZ-ZDUSSCGKSA-N 0 0 200.259 1.614 10 10 BDCERN C[C@H]1CN(c2ccc(N)cc2)CC[C@@H]1O ZINC000126768281 343786645 /nfs/dbraw/zinc/78/66/45/343786645.db2.gz VLDZSYJUOOYEJH-CABZTGNLSA-N 0 0 206.289 1.476 10 10 BDCERN Nc1ccc(N2CC(F)(F)C[C@H]2CO)cc1 ZINC000409425170 343818809 /nfs/dbraw/zinc/81/88/09/343818809.db2.gz AAGZARSDXOYBBB-JTQLQIEISA-N 0 0 228.242 1.475 10 10 BDCERN Nc1ccc(N2CC(O)(C(F)(F)F)C2)cc1 ZINC000409426404 343822496 /nfs/dbraw/zinc/82/24/96/343822496.db2.gz CGCDKUVMXPXMKZ-UHFFFAOYSA-N 0 0 232.205 1.382 10 10 BDCERN CC1(CO)CCN(c2ccc(N)cc2)CC1 ZINC000403075512 343811392 /nfs/dbraw/zinc/81/13/92/343811392.db2.gz YLOYFGOGMPCHMC-UHFFFAOYSA-N 0 0 220.316 1.868 10 10 BDCERN COc1ccc(N2CCC(=O)C2)c(C)c1 ZINC000061567955 344971006 /nfs/dbraw/zinc/97/10/06/344971006.db2.gz MEQQPXSBQHIKPI-UHFFFAOYSA-N 0 0 205.257 1.783 10 10 BDCERN [O-]c1cc(F)c(F)c(F)c1[C@@H]1CC[NH2+]1 ZINC000238696652 345112372 /nfs/dbraw/zinc/11/23/72/345112372.db2.gz AJXZVIRRMDMKGN-YFKPBYRVSA-N 0 0 203.163 1.844 10 10 BDCERN C[C@@H]1C[C@@H]1Nc1c(N)cccc1C(N)=O ZINC000164087351 346590544 /nfs/dbraw/zinc/59/05/44/346590544.db2.gz FICCKDICFHMSGX-MUWHJKNJSA-N 0 0 205.261 1.188 10 10 BDCERN CCCCO[C@@H]1C(=O)C(=O)[C@H]1OCCCC ZINC000198977138 347683745 /nfs/dbraw/zinc/68/37/45/347683745.db2.gz ACLFBEBBBSCFRC-VXGBXAGGSA-N 0 0 228.288 1.509 10 10 BDCERN COc1ccc(N2CCC(=O)C2)cc1F ZINC000037290766 348312935 /nfs/dbraw/zinc/31/29/35/348312935.db2.gz LPLPUYHOLOIEGO-UHFFFAOYSA-N 0 0 209.220 1.614 10 10 BDCERN Nc1ccc(N2CCC3(COC3)CC2)cc1 ZINC000224830475 350342094 /nfs/dbraw/zinc/34/20/94/350342094.db2.gz SAQSBWIJIGOQMT-UHFFFAOYSA-N 0 0 218.300 1.886 10 10 BDCERN O=C1N[C@H](c2cccc(Cl)c2O)CO1 ZINC000307172641 351564793 /nfs/dbraw/zinc/56/47/93/351564793.db2.gz QCICXWIOKJBODV-ZETCQYMHSA-N 0 0 213.620 1.827 10 10 BDCERN Nc1ccc(COC2CC(CO)C2)cc1 ZINC000606302227 351554634 /nfs/dbraw/zinc/55/46/34/351554634.db2.gz IULVLWCNGWPLRI-UHFFFAOYSA-N 0 0 207.273 1.556 10 10 BDCERN O=C1N[C@@H](c2cccc(Cl)c2O)CO1 ZINC000307082473 353053373 /nfs/dbraw/zinc/05/33/73/353053373.db2.gz QCICXWIOKJBODV-SSDOTTSWSA-N 0 0 213.620 1.827 10 10 BDCERN CC(=O)NCc1cc(-n2c(C)ccc2C)nn1C ZINC000584591112 358249932 /nfs/dbraw/zinc/24/99/32/358249932.db2.gz SAHYVOUCJREIBR-UHFFFAOYSA-N 0 0 246.314 1.464 10 10 BDCERN C[C@@H]1C(=O)c2ccccc2C(=O)[C@@]1(C)O ZINC000584657243 358308597 /nfs/dbraw/zinc/30/85/97/358308597.db2.gz HBHCPYDQQXSFOE-KRTXAFLBSA-N 0 0 204.225 1.453 10 10 BDCERN NC(=O)c1ccc2cc(O)c(O)cc2c1 ZINC000001634576 181301984 /nfs/dbraw/zinc/30/19/84/181301984.db2.gz PXGLKMVBMFGFCW-UHFFFAOYSA-N 0 0 203.197 1.350 10 10 BDCERN ON[C@@H](c1ccccc1O)C(F)(F)F ZINC000306611456 360795112 /nfs/dbraw/zinc/79/51/12/360795112.db2.gz GIJWIMLKIKEKPB-ZETCQYMHSA-N 0 0 207.151 1.974 10 10 BDCERN Nc1ccc(NCCCN2CCOCC2)cc1 ZINC000037393557 363967915 /nfs/dbraw/zinc/96/79/15/363967915.db2.gz SSGNTACICQYKFJ-UHFFFAOYSA-N 0 0 235.331 1.403 10 10 BDCERN COCOC1CCN(c2ccc(N)cc2)CC1 ZINC000230455391 368405164 /nfs/dbraw/zinc/40/51/64/368405164.db2.gz UTDDXTYUMAAZFW-UHFFFAOYSA-N 0 0 236.315 1.858 10 10 BDCERN CCOC(=O)C(=O)c1ccc(C=S)cc1 ZINC000118088762 370992433 /nfs/dbraw/zinc/99/24/33/370992433.db2.gz UNQFVHASSMAAQF-UHFFFAOYSA-N 0 0 222.265 1.780 10 10 BDCERN Nc1ccc(CC(=O)N2C[C@H]3CC[C@@H]2C3)cc1 ZINC000049715760 181703888 /nfs/dbraw/zinc/70/38/88/181703888.db2.gz MDWFRYDIJQLMEF-WCQYABFASA-N 0 0 230.311 1.822 10 10 BDCERN Nc1ccc(N2C(=O)CN(C3CC3)C2=O)cc1 ZINC000037606973 181713053 /nfs/dbraw/zinc/71/30/53/181713053.db2.gz GDCYKPVTHJAHPG-UHFFFAOYSA-N 0 0 231.255 1.200 10 10 BDCERN Nc1ccc(N2C(=O)CCC2=O)c(F)c1 ZINC000043474090 181713645 /nfs/dbraw/zinc/71/36/45/181713645.db2.gz UDQQOISEYCEGJR-UHFFFAOYSA-N 0 0 208.192 1.061 10 10 BDCERN COc1ccc([C@@H](C)N2CCOCC2)c(O)c1 ZINC000131863964 371700712 /nfs/dbraw/zinc/70/07/12/371700712.db2.gz JVHVPJOWCVOZML-SNVBAGLBSA-N 0 0 237.299 1.794 10 10 BDCERN Oc1ccc(CNCc2ccccn2)cc1O ZINC000019957091 183270995 /nfs/dbraw/zinc/27/09/95/183270995.db2.gz PNVBYXGIZQCTRS-UHFFFAOYSA-N 0 0 230.267 1.783 10 10 BDCERN CCCN(CC)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453233 169133668 /nfs/dbraw/zinc/13/36/68/169133668.db2.gz BMSPHLQUDJFZAG-UHFFFAOYSA-N 0 0 249.314 1.836 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCC[C@@H]1O ZINC000158797944 183255581 /nfs/dbraw/zinc/25/55/81/183255581.db2.gz ZDVNVELXJDGRDB-CABZTGNLSA-N 0 0 239.290 1.782 10 10 BDCERN Nc1ccc(Cc2n[nH]c([C@H]3CCCO3)n2)cc1 ZINC000072236637 384840721 /nfs/dbraw/zinc/84/07/21/384840721.db2.gz NGOORZPGNYQQAT-LLVKDONJSA-N 0 0 244.298 1.829 10 10 BDCERN COC[C@H](C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165159592 385078622 /nfs/dbraw/zinc/07/86/22/385078622.db2.gz CHXWMJRRKYHBRQ-SECBINFHSA-N 0 0 227.279 1.903 10 10 BDCERN CCN(C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000037078248 169709879 /nfs/dbraw/zinc/70/98/79/169709879.db2.gz YCSPXOGWACRPSZ-UHFFFAOYSA-N 0 0 228.317 1.050 10 10 BDCERN CC(=O)[C@@H]1C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1 ZINC000265540751 135145310 /nfs/dbraw/zinc/14/53/10/135145310.db2.gz RYPOUKODPUOITK-MJVIPROJSA-N 0 0 244.246 1.428 10 10 BDCERN CC[NH2+]Cc1c([O-])ccc2ccc(=O)oc21 ZINC000013674217 170123947 /nfs/dbraw/zinc/12/39/47/170123947.db2.gz DEYBCBPIDXVMCP-UHFFFAOYSA-N 0 0 219.240 1.608 10 10 BDCERN CCOC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000038293350 170248013 /nfs/dbraw/zinc/24/80/13/170248013.db2.gz RZDYVPVMGBZEEJ-MRVPVSSYSA-N 0 0 209.245 1.599 10 10 BDCERN CCO[C@@H]1C[C@@H]1C(=O)NCCc1ccc(N)cc1 ZINC000179044159 170486711 /nfs/dbraw/zinc/48/67/11/170486711.db2.gz IEWIYUCRUXCUJY-QWHCGFSZSA-N 0 0 248.326 1.353 10 10 BDCERN CCn1cc(NCc2ccc(O)c(O)c2)cn1 ZINC000035780879 172185552 /nfs/dbraw/zinc/18/55/52/172185552.db2.gz CPKRIFYJRVTGKU-UHFFFAOYSA-N 0 0 233.271 1.926 10 10 BDCERN CN(C(=O)c1cnn(C)c1)c1ccc(N)cc1 ZINC000026513541 172346640 /nfs/dbraw/zinc/34/66/40/172346640.db2.gz JZBOCYQAZCNGRI-UHFFFAOYSA-N 0 0 230.271 1.279 10 10 BDCERN COc1ccc(N2CC[C@@H](CO)C2)c(OC)c1 ZINC000011892994 175139147 /nfs/dbraw/zinc/13/91/47/175139147.db2.gz MYUANCSNZJPAGT-SNVBAGLBSA-N 0 0 237.299 1.522 10 10 BDCERN C[C@@H]1COCCN1C(=O)Nc1ccc(N)cc1 ZINC000035778155 176333970 /nfs/dbraw/zinc/33/39/70/176333970.db2.gz TYGRFNGLXDKGAV-SECBINFHSA-N 0 0 235.287 1.521 10 10 BDCERN C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(N)cc1 ZINC000052295220 176401414 /nfs/dbraw/zinc/40/14/14/176401414.db2.gz PQYYKUAAVABDME-XCBNKYQSSA-N 0 0 205.261 1.799 10 10 BDCERN C[C@H](Oc1ccc(N)cc1)C(=O)NC(C)(C)C ZINC000020388142 177022878 /nfs/dbraw/zinc/02/28/78/177022878.db2.gz CORSBJFGGQBHLT-VIFPVBQESA-N 0 0 236.315 1.951 10 10 BDCERN C[C@H]1COC[C@H](C)[NH+]1Cc1ccc(N)cc1 ZINC000091301839 177299748 /nfs/dbraw/zinc/29/97/48/177299748.db2.gz HENXFLISWTXENK-QWRGUYRKSA-N 0 0 220.316 1.878 10 10 BDCERN C[C@H]1C[C@H]1NC(=O)CCOc1ccc(N)cc1 ZINC000052268685 177382573 /nfs/dbraw/zinc/38/25/73/177382573.db2.gz QTMJURMVARXUMA-JOYOIKCWSA-N 0 0 234.299 1.562 10 10 BDCERN COc1cc(CCC(C)=O)cc(O)c1O ZINC000014817782 560226666 /nfs/dbraw/zinc/22/66/66/560226666.db2.gz MLJHLBVGRHTZEG-UHFFFAOYSA-N 0 0 210.229 1.628 10 10 biogenic,in-vitro BDCERN COc1ccc(N(C)Cc2noc(CN)n2)cc1 ZINC000310591976 632762420 /nfs/dbraw/zinc/76/24/20/632762420.db2.gz KRUBDEJXOHTWSL-UHFFFAOYSA-N 0 0 248.286 1.173 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CC1(O)CCC1 ZINC000163173625 636129187 /nfs/dbraw/zinc/12/91/87/636129187.db2.gz JDHSKGSBMXXPRL-UHFFFAOYSA-N 0 0 225.263 1.536 10 10 BDCERN C[C@@H]1[C@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000719617513 712816982 /nfs/dbraw/zinc/81/69/82/712816982.db2.gz ILTLCUYFICJXSX-BXKDBHETSA-N 0 0 238.306 1.714 10 10 BDCERN Cc1cc([C@@H]([NH3+])C(=O)[O-])c(O)cc1Cl ZINC000076135436 178236121 /nfs/dbraw/zinc/23/61/21/178236121.db2.gz TURXELNVLSUEBC-MRVPVSSYSA-N 0 0 215.636 1.438 10 10 BDCERN C[C@@H]1CN(c2ccc(N)cc2)CC[C@@H]1O ZINC000126768055 343786632 /nfs/dbraw/zinc/78/66/32/343786632.db2.gz VLDZSYJUOOYEJH-SKDRFNHKSA-N 0 0 206.289 1.476 10 10 BDCERN Nc1ccc(N2CC[C@@H](O)[C@H](CCF)C2)cc1 ZINC000409425354 343819191 /nfs/dbraw/zinc/81/91/91/343819191.db2.gz AJLIYYXIJJINKF-ZWNOBZJWSA-N 0 0 238.306 1.816 10 10 BDCERN Nc1ccc(N2CC[C@H]3COC[C@@H]3C2)cc1 ZINC000409432404 343826044 /nfs/dbraw/zinc/82/60/44/343826044.db2.gz VGPWAEKNWKIKCS-QWRGUYRKSA-N 0 0 218.300 1.742 10 10 BDCERN Cc1ccc(O)c([C@H](C)[NH2+][C@@H](C)C(=O)[O-])c1 ZINC000049356128 178805189 /nfs/dbraw/zinc/80/51/89/178805189.db2.gz YFTHIIVTZMRCBX-IUCAKERBSA-N 0 0 223.272 1.824 10 10 BDCERN [NH3+][C@H](CCO)c1cc(F)cc(Cl)c1[O-] ZINC000044236085 344987280 /nfs/dbraw/zinc/98/72/80/344987280.db2.gz KGUSQDRTDACXIU-MRVPVSSYSA-N 0 0 219.643 1.567 10 10 BDCERN Cc1occc1-c1cc(N)n(-c2ncccn2)n1 ZINC000035731047 180534737 /nfs/dbraw/zinc/53/47/37/180534737.db2.gz XDBNSDQLTPTHLD-UHFFFAOYSA-N 0 0 241.254 1.813 10 10 BDCERN CC(=O)NCCCc1ccc(O)c(O)c1 ZINC000038435330 187773684 /nfs/dbraw/zinc/77/36/84/187773684.db2.gz ZNULILPHHZAMNE-UHFFFAOYSA-N 0 0 209.245 1.167 10 10 BDCERN Cn1cnnc1CNc1ccc(N)cc1 ZINC000050416962 180794992 /nfs/dbraw/zinc/79/49/92/180794992.db2.gz XLBIFVLTSFWYQA-UHFFFAOYSA-N 0 0 203.249 1.009 10 10 BDCERN NC(=O)c1ccnc(Nc2ccc(N)cc2)c1 ZINC000019424228 181307244 /nfs/dbraw/zinc/30/72/44/181307244.db2.gz JHPYINHXAZBVLM-UHFFFAOYSA-N 0 0 228.255 1.506 10 10 BDCERN Nc1nc2c(s1)C(=O)c1ccccc1C2=O ZINC000039629698 360995349 /nfs/dbraw/zinc/99/53/49/360995349.db2.gz ICBNZQMEYRYWJV-UHFFFAOYSA-N 0 0 230.248 1.501 10 10 BDCERN Nc1cnc(Sc2ncccn2)s1 ZINC000226767765 371740936 /nfs/dbraw/zinc/74/09/36/371740936.db2.gz SGOHXGJTDDOHFJ-UHFFFAOYSA-N 0 0 210.287 1.667 10 10 BDCERN O=C(Nc1ccccn1)c1ccc(O)c(O)c1 ZINC000032175333 182382759 /nfs/dbraw/zinc/38/27/59/182382759.db2.gz ZJDKNRRVXPOOCG-UHFFFAOYSA-N 0 0 230.223 1.745 10 10 BDCERN CCCN(CC(=O)N(C)C)c1ccc(N)cc1 ZINC000042421033 169093599 /nfs/dbraw/zinc/09/35/99/169093599.db2.gz LCTMRJVGUYRJRS-UHFFFAOYSA-N 0 0 235.331 1.573 10 10 BDCERN Oc1ccc(CNCC(F)(F)F)c(O)c1 ZINC000019480524 183270759 /nfs/dbraw/zinc/27/07/59/183270759.db2.gz JULXVVPNIWQVJK-UHFFFAOYSA-N 0 0 221.178 1.750 10 10 BDCERN Cc1nnc(COc2ccc(N)cc2)n1C ZINC000035696478 383868459 /nfs/dbraw/zinc/86/84/59/383868459.db2.gz LOTRBXGAYLDYFA-UHFFFAOYSA-N 0 0 218.260 1.285 10 10 BDCERN CSC(=O)c1ccc(O)c(O)c1O ZINC000039096159 384104397 /nfs/dbraw/zinc/10/43/97/384104397.db2.gz LJGLXRMVUBXHFO-UHFFFAOYSA-N 0 0 200.215 1.307 10 10 BDCERN NC[C@H]([NH3+])c1c(F)ccc(Cl)c1[O-] ZINC000072200658 385324933 /nfs/dbraw/zinc/32/49/33/385324933.db2.gz CEULYKRLMGFITM-LURJTMIESA-N 0 0 204.632 1.143 10 10 BDCERN C[C@@H]1CN(c2ccc3c(c2)OCO3)CCC1=O ZINC000049693646 132356540 /nfs/dbraw/zinc/35/65/40/132356540.db2.gz FKDHNTABCPSXBE-SECBINFHSA-N 0 0 233.267 1.831 10 10 BDCERN ONCc1ccc(N2CCOCC2)cc1 ZINC000082944854 132417776 /nfs/dbraw/zinc/41/77/76/132417776.db2.gz BKVYUQJPGMPIPP-UHFFFAOYSA-N 0 0 208.261 1.002 10 10 BDCERN CCNC(=O)[C@H](C)Nc1ccc(N)cc1 ZINC000049193428 170096739 /nfs/dbraw/zinc/09/67/39/170096739.db2.gz GKBOUYVSKBWACL-QMMMGPOBSA-N 0 0 207.277 1.205 10 10 BDCERN CCOC(=O)CNCc1cc(C)ccc1O ZINC000070955230 170225773 /nfs/dbraw/zinc/22/57/73/170225773.db2.gz HSMPGEAAAPKYOZ-UHFFFAOYSA-N 0 0 223.272 1.353 10 10 BDCERN CCO[C@@H]1C[C@H]1C(=O)NCCc1ccc(N)cc1 ZINC000179044183 170493842 /nfs/dbraw/zinc/49/38/42/170493842.db2.gz IEWIYUCRUXCUJY-CHWSQXEVSA-N 0 0 248.326 1.353 10 10 BDCERN CCS(=O)(=O)CCc1ccc(N)cc1 ZINC000035677504 170610326 /nfs/dbraw/zinc/61/03/26/170610326.db2.gz NRRKPQOPQNNISG-UHFFFAOYSA-N 0 0 213.302 1.246 10 10 BDCERN CN(C(=O)CCc1ccc(N)cc1)C1CC1 ZINC000037222799 172306068 /nfs/dbraw/zinc/30/60/68/172306068.db2.gz SICMKSYZEYICKU-UHFFFAOYSA-N 0 0 218.300 1.822 10 10 BDCERN CN(C(=O)Cn1ccnc1)c1ccc(N)cc1 ZINC000037273756 172316596 /nfs/dbraw/zinc/31/65/96/172316596.db2.gz HUFPMDWGOZBQDY-UHFFFAOYSA-N 0 0 230.271 1.128 10 10 BDCERN CN(C)C(=O)CCn1ccc2cc(N)ccc21 ZINC000037897955 172362380 /nfs/dbraw/zinc/36/23/80/172362380.db2.gz HRLPVGVROSLVRN-UHFFFAOYSA-N 0 0 231.299 1.702 10 10 BDCERN COCCN(C)C(=O)CCc1ccc(N)cc1 ZINC000042272932 174269858 /nfs/dbraw/zinc/26/98/58/174269858.db2.gz YYPZHFOPGOYUBR-UHFFFAOYSA-N 0 0 236.315 1.306 10 10 BDCERN COc1cccc(NCc2cc(N)ccc2O)n1 ZINC000104123656 175279085 /nfs/dbraw/zinc/27/90/85/175279085.db2.gz IALAUGXIEAGVMC-UHFFFAOYSA-N 0 0 245.282 1.990 10 10 BDCERN C[C@@H](Oc1ccc(N)cc1)C(=O)N1CCCC1 ZINC000020388078 176004494 /nfs/dbraw/zinc/00/44/94/176004494.db2.gz OSPDEPSZBRJSAW-SNVBAGLBSA-N 0 0 234.299 1.659 10 10 BDCERN C[C@@H]1CCO[C@@H]1C(=O)NCc1ccccc1O ZINC000133917256 176191462 /nfs/dbraw/zinc/19/14/62/176191462.db2.gz UPYODDVWKJYOIY-SKDRFNHKSA-N 0 0 235.283 1.433 10 10 BDCERN C[C@H]1COCCN1C(=O)Nc1ccc(N)cc1 ZINC000035778157 177289896 /nfs/dbraw/zinc/28/98/96/177289896.db2.gz TYGRFNGLXDKGAV-VIFPVBQESA-N 0 0 235.287 1.521 10 10 BDCERN C[C@@H]1CN(C(=O)Nc2ccc(N)cc2)[C@@H](C)CO1 ZINC000035789085 177300732 /nfs/dbraw/zinc/30/07/32/177300732.db2.gz RBGRISKXAOIRKC-VHSXEESVSA-N 0 0 249.314 1.910 10 10 BDCERN CN(C)c1ccc(CNC(N)=S)cc1 ZINC000229008365 522206150 /nfs/dbraw/zinc/20/61/50/522206150.db2.gz JTPWTDVSLHZPBI-UHFFFAOYSA-N 0 0 209.318 1.086 10 10 BDCERN O=C1CC[C@H](Cc2cc(O)c(O)c(O)c2)O1 ZINC000028128258 560091714 /nfs/dbraw/zinc/09/17/14/560091714.db2.gz CZVAQLJEUUFQCH-SSDOTTSWSA-N 0 0 224.212 1.052 10 10 endogenous,in-man BDCERN C[C@H](O)[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000309065384 631831501 /nfs/dbraw/zinc/83/15/01/631831501.db2.gz YZNANXCMSOSYDB-YUMQZZPRSA-N 0 0 213.252 1.390 10 10 BDCERN Cn1ccc(C[NH2+]Cc2cccc(F)c2[O-])n1 ZINC000158832866 641653174 /nfs/dbraw/zinc/65/31/74/641653174.db2.gz VICGVXFWZHDSTH-UHFFFAOYSA-N 0 0 235.262 1.555 10 10 BDCERN C[C@@H]([NH2+]Cc1cccc(Cl)c1[O-])[C@H](C)O ZINC000379915562 711814012 /nfs/dbraw/zinc/81/40/12/711814012.db2.gz BUXFOMUKEGMLJS-SFYZADRCSA-N 0 0 229.707 1.905 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCOCCF ZINC000702637796 712058003 /nfs/dbraw/zinc/05/80/03/712058003.db2.gz HGVAELACLIPSHF-UHFFFAOYSA-N 0 0 231.242 1.607 10 10 BDCERN ON[C@H](c1ccc(O)cc1O)C(F)(F)F ZINC000308991290 342879801 /nfs/dbraw/zinc/87/98/01/342879801.db2.gz WBNZYVZSZPMNOC-SSDOTTSWSA-N 0 0 223.150 1.680 10 10 BDCERN [N-]=[N+]=NCc1c[nH]nc1-c1cnccn1 ZINC000409441076 343854891 /nfs/dbraw/zinc/85/48/91/343854891.db2.gz QASMUFHJONXORH-UHFFFAOYSA-N 0 0 201.193 1.677 10 10 BDCERN CC(C)N1C(=O)C(Cl)=C(N=[N+]=[N-])[C@H]1O ZINC000238186400 344984605 /nfs/dbraw/zinc/98/46/05/344984605.db2.gz WFWBRQUJIRFBLM-SSDOTTSWSA-N 0 0 216.628 1.316 10 10 BDCERN CCOc1ccc(N2CC[C@@H](CO)C2)cc1 ZINC000011892966 345055701 /nfs/dbraw/zinc/05/57/01/345055701.db2.gz AMTCGNHXSJOQJP-LLVKDONJSA-N 0 0 221.300 1.904 10 10 BDCERN [N-]=[N+]=NC1=C(Cl)C(=O)N2CCCO[C@@H]12 ZINC000238517350 345065930 /nfs/dbraw/zinc/06/59/30/345065930.db2.gz OURXWVOJOGWMOK-ZETCQYMHSA-N 0 0 214.612 1.336 10 10 BDCERN COc1ccc(N2CCC[C@H]2CO)cc1 ZINC000035092389 345849237 /nfs/dbraw/zinc/84/92/37/345849237.db2.gz BIUZSLPWPJPUJX-NSHDSACASA-N 0 0 207.273 1.656 10 10 BDCERN Nc1cccc(C(=O)C(=O)c2ccncc2)c1 ZINC000145157435 345930457 /nfs/dbraw/zinc/93/04/57/345930457.db2.gz FXHALUQEBFIUJY-UHFFFAOYSA-N 0 0 226.235 1.729 10 10 BDCERN C[C@H]1C[C@H]1Nc1c(N)cccc1C(N)=O ZINC000164087693 346590337 /nfs/dbraw/zinc/59/03/37/346590337.db2.gz FICCKDICFHMSGX-IMTBSYHQSA-N 0 0 205.261 1.188 10 10 BDCERN COc1cc2cccc(=O)c(O)c2c(O)c1O ZINC000206393561 348637311 /nfs/dbraw/zinc/63/73/11/348637311.db2.gz AVXUFKREYSJNGT-UHFFFAOYSA-N 0 0 234.207 1.325 10 10 BDCERN Nc1ccc(Br)c([C@@H]([NH3+])CF)c1O ZINC000307177119 353059493 /nfs/dbraw/zinc/05/94/93/353059493.db2.gz VXLXDLMFVDMRSJ-LURJTMIESA-N 0 0 249.083 1.706 10 10 BDCERN N=C1NC(=S)NC(=O)C1=Cc1ccccc1 ZINC000040176433 181206876 /nfs/dbraw/zinc/20/68/76/181206876.db2.gz TWNBLOCTFGGODH-SOFGYWHQSA-N 0 0 231.280 1.463 10 10 BDCERN OC1(O)C=CCC=C1N=Nc1ccccc1 ZINC000585658202 538805535 /nfs/dbraw/zinc/80/55/35/538805535.db2.gz LCPSMTHKOUZQIL-NSHDSACASA-N 0 0 216.240 1.946 10 10 BDCERN NC1=NC(=O)C(=Cc2nc3ccccc3[nH]2)S1 ZINC000016905081 181337559 /nfs/dbraw/zinc/33/75/59/181337559.db2.gz CYGPVPHSPNCFDH-YVMONPNESA-N 0 0 244.279 1.492 10 10 BDCERN COc1ccc(N2CCC[C@H](O)C2)cc1 ZINC000253496201 370173630 /nfs/dbraw/zinc/17/36/30/370173630.db2.gz VJMGVNPBDONZPA-NSHDSACASA-N 0 0 207.273 1.656 10 10 BDCERN Nc1ccc(CCC(=O)O[C@H]2CCOC2)cc1 ZINC000104106614 181705184 /nfs/dbraw/zinc/70/51/84/181705184.db2.gz PPBXTMHHIFFKMR-LBPRGKRZSA-N 0 0 235.283 1.534 10 10 BDCERN OC[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1 ZINC000011893068 183124376 /nfs/dbraw/zinc/12/43/76/183124376.db2.gz HTYAKQCVAZECBE-SNVBAGLBSA-N 0 0 235.283 1.276 10 10 BDCERN Oc1ccc(CNc2nccs2)c(O)c1O ZINC000083365568 183272427 /nfs/dbraw/zinc/27/24/27/183272427.db2.gz BXDXYYHNICGNMT-UHFFFAOYSA-N 0 0 238.268 1.872 10 10 BDCERN Oc1cc2cc(C3=NCCN3)oc2cc1O ZINC000064470234 183262329 /nfs/dbraw/zinc/26/23/29/183262329.db2.gz GEFAIMWZDSWAFM-UHFFFAOYSA-N 0 0 218.212 1.194 10 10 BDCERN CCCOc1cc(N2CC[C@H](O)C2)ccc1N ZINC000104241576 169315817 /nfs/dbraw/zinc/31/58/17/169315817.db2.gz RCGTZBGBFAKXHY-NSHDSACASA-N 0 0 236.315 1.629 10 10 BDCERN CC1(C)OC(=O)C(=CNc2ccncc2)C(=O)O1 ZINC000100483682 384642890 /nfs/dbraw/zinc/64/28/90/384642890.db2.gz AGLOTESXAWEWRC-UHFFFAOYSA-N 0 0 248.238 1.214 10 10 BDCERN CCOC(=O)N1CC(Oc2ccc(N)cc2)C1 ZINC000409423470 256601438 /nfs/dbraw/zinc/60/14/38/256601438.db2.gz BVVMCGQLMMULPS-UHFFFAOYSA-N 0 0 236.271 1.488 10 10 BDCERN NC(=O)[C@@H]1CCCCN1c1ccc(N)cc1 ZINC000042406019 132351146 /nfs/dbraw/zinc/35/11/46/132351146.db2.gz VCELBXFTACGVHY-NSHDSACASA-N 0 0 219.288 1.113 10 10 BDCERN Nc1ccc(N2CCC[C@@H](CO)C2)cc1 ZINC000057585339 132366062 /nfs/dbraw/zinc/36/60/62/132366062.db2.gz ZPGVLDQXMSGLHG-SNVBAGLBSA-N 0 0 206.289 1.478 10 10 BDCERN CCC(=O)NCc1ccc2c(c1)CCN2C ZINC000169806817 398031545 /nfs/dbraw/zinc/03/15/45/398031545.db2.gz PDFMXZDTUFWFLX-UHFFFAOYSA-N 0 0 218.300 1.705 10 10 BDCERN CC(C)NC(=O)CCN(C)c1ccc(N)cc1 ZINC000054048585 167039393 /nfs/dbraw/zinc/03/93/93/167039393.db2.gz PPFYDRXUUZNTBS-UHFFFAOYSA-N 0 0 235.331 1.620 10 10 BDCERN CC(C)NC(=O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000158692686 167057947 /nfs/dbraw/zinc/05/79/47/167057947.db2.gz BQBNXEVKDGRJGT-UHFFFAOYSA-N 0 0 240.278 1.146 10 10 BDCERN CC(C)NC(=O)COCc1ccc(N)cc1 ZINC000019967266 167063979 /nfs/dbraw/zinc/06/39/79/167063979.db2.gz QRHDHKCZBQNVCD-UHFFFAOYSA-N 0 0 222.288 1.310 10 10 BDCERN CC(C)NC(=O)N(C)c1ccc(N)cc1 ZINC000020374324 167066579 /nfs/dbraw/zinc/06/65/79/167066579.db2.gz XYPZQIKAYWZBBL-UHFFFAOYSA-N 0 0 207.277 1.823 10 10 BDCERN CCC(=O)OCCc1ccc(O)c(O)c1 ZINC000103253903 168250382 /nfs/dbraw/zinc/25/03/82/168250382.db2.gz HNCXLIDKZIHUPO-UHFFFAOYSA-N 0 0 210.229 1.594 10 10 BDCERN CC[C@@](C)(CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000165166630 171171563 /nfs/dbraw/zinc/17/15/63/171171563.db2.gz OEXJCYSQCYPZGF-LBPRGKRZSA-N 0 0 227.279 1.782 10 10 BDCERN CCn1c(C)cc(=O)n1-c1ccc(N)cc1 ZINC000048545275 172134579 /nfs/dbraw/zinc/13/45/79/172134579.db2.gz CQSXIRCACADGAA-UHFFFAOYSA-N 0 0 217.272 1.550 10 10 BDCERN CN(C(=O)c1ccccn1)c1ccc(N)cc1 ZINC000026513097 172343365 /nfs/dbraw/zinc/34/33/65/172343365.db2.gz GJCMKWDMHUGQGC-UHFFFAOYSA-N 0 0 227.267 1.940 10 10 BDCERN CN(C)C(C)(C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000158675366 172395307 /nfs/dbraw/zinc/39/53/07/172395307.db2.gz VENUPWUCFGLEEI-UHFFFAOYSA-N 0 0 240.322 1.961 10 10 BDCERN COc1ccc(O)c(CNCc2nc(C)no2)c1 ZINC000038034299 175159518 /nfs/dbraw/zinc/15/95/18/175159518.db2.gz DBVALWRATWTUAZ-UHFFFAOYSA-N 0 0 249.270 1.382 10 10 BDCERN COc1ccc([C@H](C)NCc2nc[nH]n2)c(O)c1 ZINC000037919498 175189218 /nfs/dbraw/zinc/18/92/18/175189218.db2.gz BEYFKZXAVKVLDK-QMMMGPOBSA-N 0 0 248.286 1.370 10 10 BDCERN COc1ccc([C@H](C)[NH2+][C@H](C)C(=O)[O-])c(O)c1 ZINC000049355508 175189776 /nfs/dbraw/zinc/18/97/76/175189776.db2.gz ACERDJRXNCVIFM-JGVFFNPUSA-N 0 0 239.271 1.525 10 10 BDCERN C[C@H]1CC(c2ccc(N)cc2)=NNC1=O ZINC000027882314 177066573 /nfs/dbraw/zinc/06/65/73/177066573.db2.gz WDTDPPXBFNJALR-ZETCQYMHSA-N 0 0 203.245 1.129 10 10 BDCERN C[C@H]1C[C@@H]1C(=O)NCCOc1ccc(N)cc1 ZINC000038079514 177340021 /nfs/dbraw/zinc/34/00/21/177340021.db2.gz OZSVEIYXDDKCKT-CABZTGNLSA-N 0 0 234.299 1.420 10 10 BDCERN C[C@H]1C[C@H]1NC(=O)CCc1ccc(N)cc1 ZINC000052268522 177382636 /nfs/dbraw/zinc/38/26/36/177382636.db2.gz DMVGBLIFFLLJJU-JOYOIKCWSA-N 0 0 218.300 1.726 10 10 BDCERN COc1ccc(N2CCN(C#N)CC2)cc1 ZINC000123519071 536675929 /nfs/dbraw/zinc/67/59/29/536675929.db2.gz YKHWWURJOIBLOZ-UHFFFAOYSA-N 0 0 217.272 1.298 10 10 BDCERN C[C@@H](O)[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000309065382 631830823 /nfs/dbraw/zinc/83/08/23/631830823.db2.gz YZNANXCMSOSYDB-JGVFFNPUSA-N 0 0 213.252 1.390 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+]CCN1CCC1 ZINC000310019383 634077227 /nfs/dbraw/zinc/07/72/27/634077227.db2.gz MJUZOBHSJSYIFO-UHFFFAOYSA-N 0 0 224.279 1.327 10 10 BDCERN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](Cc2ccccc2O)C1 ZINC000399049890 951628680 /nfs/dbraw/zinc/62/86/80/951628680.db2.gz KPTNWSISZYHDPU-CMPLNLGQSA-N 0 0 249.310 1.935 10 10 BDCERN Cc1ccc(/C=C2\SC(=S)N(N)C2=O)o1 ZINC000004882763 178356146 /nfs/dbraw/zinc/35/61/46/178356146.db2.gz OTFLIXVBJGLXMT-DAXSKMNVSA-N 0 0 240.309 1.663 10 10 BDCERN Cc1ccc(C)n1-c1cc(CCO)n(C)n1 ZINC000217663716 398322794 /nfs/dbraw/zinc/32/27/94/398322794.db2.gz OGFKBKXOWANBMA-UHFFFAOYSA-N 0 0 219.288 1.362 10 10 BDCERN Nc1ccc(NCCCn2ccnc2)cc1 ZINC000020506317 343140182 /nfs/dbraw/zinc/14/01/82/343140182.db2.gz XZFPSFXBYVVRCE-UHFFFAOYSA-N 0 0 216.288 1.968 10 10 BDCERN CC(C)CNC(=O)c1ccc(O)c(O)c1 ZINC000039096928 343382687 /nfs/dbraw/zinc/38/26/87/343382687.db2.gz KRHOHXALAZHWQB-UHFFFAOYSA-N 0 0 209.245 1.484 10 10 BDCERN CC(C)[S@](=O)c1cccc(O)c1O ZINC000039096139 343382726 /nfs/dbraw/zinc/38/27/26/343382726.db2.gz FTWBOWIMRYMMJZ-CYBMUJFWSA-N 0 0 200.259 1.614 10 10 BDCERN Cc1ccc(C)n1-c1cc(C2COC2)n[nH]1 ZINC000205850791 343657056 /nfs/dbraw/zinc/65/70/56/343657056.db2.gz VPDKEIIOHVEJPJ-UHFFFAOYSA-N 0 0 217.272 1.931 10 10 BDCERN CO[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000230219980 343793654 /nfs/dbraw/zinc/79/36/54/343793654.db2.gz OXXGGOPASQGSDZ-GFCCVEGCSA-N 0 0 206.289 1.884 10 10 BDCERN Cc1[nH]nc(-c2cnccn2)c1CN=[N+]=[N-] ZINC000409442275 343858061 /nfs/dbraw/zinc/85/80/61/343858061.db2.gz YJHFNDRYVKMXBQ-UHFFFAOYSA-N 0 0 215.220 1.985 10 10 BDCERN COc1cc(O)c(O)cc1Br ZINC000215651434 349905918 /nfs/dbraw/zinc/90/59/18/349905918.db2.gz KEBZVJOADUWFBM-UHFFFAOYSA-N 0 0 219.034 1.869 10 10 BDCERN C[C@H](CCO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000165170001 191123139 /nfs/dbraw/zinc/12/31/39/191123139.db2.gz DKZUVPONLKMKQG-SECBINFHSA-N 0 0 227.279 1.639 10 10 BDCERN NC(=O)CSCCCOc1ccc(N)cc1 ZINC000077008706 181240406 /nfs/dbraw/zinc/24/04/06/181240406.db2.gz OPQUYQMRICMIQH-UHFFFAOYSA-N 0 0 240.328 1.256 10 10 BDCERN CC[NH+](CC)CC1=N[C@H](c2ccccc2O)NO1 ZINC000584651637 358306202 /nfs/dbraw/zinc/30/62/02/358306202.db2.gz QUUCKHPLOVGODX-ZDUSSCGKSA-N 0 0 249.314 1.666 10 10 BDCERN CC[NH+](CC)CC1=N[C@@H](c2ccccc2O)NO1 ZINC000584651636 358306224 /nfs/dbraw/zinc/30/62/24/358306224.db2.gz QUUCKHPLOVGODX-CYBMUJFWSA-N 0 0 249.314 1.666 10 10 BDCERN c1cc([C@@H]2CNc3ccccc3N2)n[nH]1 ZINC000616689879 369112578 /nfs/dbraw/zinc/11/25/78/369112578.db2.gz KINYLGMOIRQYBQ-NSHDSACASA-N 0 0 200.245 1.988 10 10 BDCERN Nc1ccc(NCCN2CCOCC2)cc1 ZINC000020383937 371275986 /nfs/dbraw/zinc/27/59/86/371275986.db2.gz MIWXNKDIADESJW-UHFFFAOYSA-N 0 0 221.304 1.013 10 10 BDCERN Nc1ccc(COc2ccncn2)cc1 ZINC000040863406 181707908 /nfs/dbraw/zinc/70/79/08/181707908.db2.gz JFZKYQLDOAHKHL-UHFFFAOYSA-N 0 0 201.229 1.638 10 10 BDCERN Nc1ccc(N2C(=O)c3cccnc3C2=O)cc1 ZINC000037974285 181712842 /nfs/dbraw/zinc/71/28/42/181712842.db2.gz FIOCKCRJPOYQRC-UHFFFAOYSA-N 0 0 239.234 1.464 10 10 BDCERN Nc1ccc(OC[C@@H](O)COC2CCC2)cc1 ZINC000051328212 181722896 /nfs/dbraw/zinc/72/28/96/181722896.db2.gz UBPAORUXPLMXNG-NSHDSACASA-N 0 0 237.299 1.578 10 10 BDCERN Nc1ccc(NCCCn2cccn2)cc1 ZINC000059541205 372196536 /nfs/dbraw/zinc/19/65/36/372196536.db2.gz HKEHHGNKPUOMCF-UHFFFAOYSA-N 0 0 216.288 1.968 10 10 BDCERN OC[C@H]1CCN(c2ccc3c(c2)OCCO3)C1 ZINC000011893072 183154092 /nfs/dbraw/zinc/15/40/92/183154092.db2.gz HTYAKQCVAZECBE-JTQLQIEISA-N 0 0 235.283 1.276 10 10 BDCERN Oc1ccc(Br)c(F)c1O ZINC000039096627 183266965 /nfs/dbraw/zinc/26/69/65/183266965.db2.gz UYBKSOMLVKZASY-UHFFFAOYSA-N 0 0 206.998 1.999 10 10 BDCERN [O-]c1ccc[n+](-c2ccc(O)c(O)c2)c1 ZINC000005427830 183285914 /nfs/dbraw/zinc/28/59/14/183285914.db2.gz MCWFRKPBLNGFLG-UHFFFAOYSA-O 0 0 204.205 1.080 10 10 BDCERN CCCNC(=O)NCc1ccc(N)cc1 ZINC000037666354 169237383 /nfs/dbraw/zinc/23/73/83/169237383.db2.gz QEXGQTQJJYDZEP-UHFFFAOYSA-N 0 0 207.277 1.478 10 10 BDCERN CCCNC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020388041 169242465 /nfs/dbraw/zinc/24/24/65/169242465.db2.gz VUBDOCKGKGCQGG-SECBINFHSA-N 0 0 222.288 1.562 10 10 BDCERN Cc1cnn(CC[NH2+]Cc2cccc(F)c2[O-])c1 ZINC000226605959 386345115 /nfs/dbraw/zinc/34/51/15/386345115.db2.gz KTJSCUIEMNKLGW-UHFFFAOYSA-N 0 0 249.289 1.826 10 10 BDCERN Cc1cc(N)ccc1N1C(=O)CCCC1=O ZINC000020423150 132331354 /nfs/dbraw/zinc/33/13/54/132331354.db2.gz XOMKFDRXQJOGDJ-UHFFFAOYSA-N 0 0 218.256 1.621 10 10 BDCERN Nc1ccc(N2C(=O)CCN(C3CC3)C2=O)cc1 ZINC000037606980 132344735 /nfs/dbraw/zinc/34/47/35/132344735.db2.gz HEJTUDKPOXZWIM-UHFFFAOYSA-N 0 0 245.282 1.590 10 10 BDCERN CCOC(=O)CNCc1ccc(N(C)C)cc1 ZINC000037394418 170225698 /nfs/dbraw/zinc/22/56/98/170225698.db2.gz FUVFTCCIMWEMOT-UHFFFAOYSA-N 0 0 236.315 1.405 10 10 BDCERN CCOC(=O)N1C(=O)CSC1=S ZINC000005856105 170238782 /nfs/dbraw/zinc/23/87/82/170238782.db2.gz HRXZNUFSACENKF-UHFFFAOYSA-N 0 0 205.260 1.003 10 10 BDCERN CCOC(=O)c1cc2cc(O)c(O)cc2[nH]1 ZINC000013328512 170293795 /nfs/dbraw/zinc/29/37/95/170293795.db2.gz LOEPZYUWYZWRJE-UHFFFAOYSA-N 0 0 221.212 1.756 10 10 BDCERN CCc1c(O)c(=O)ccn1-c1ccc(N)cc1 ZINC000039102983 171744413 /nfs/dbraw/zinc/74/44/13/171744413.db2.gz PLAQFBDFLWLLCD-UHFFFAOYSA-N 0 0 230.267 1.688 10 10 BDCERN CN(C)C(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000035427833 172391728 /nfs/dbraw/zinc/39/17/28/172391728.db2.gz NFBOVFNHESGCDJ-UHFFFAOYSA-N 0 0 230.271 1.156 10 10 BDCERN COc1cc2oc(C)cc(O)c-2c(=O)c1O ZINC000014814598 175029486 /nfs/dbraw/zinc/02/94/86/175029486.db2.gz PJUGYRBTUWDWFG-UHFFFAOYSA-N 0 0 222.196 1.521 10 10 BDCERN C[C@@H]1C[C@@H]1C(=O)NCc1cc(N)ccc1O ZINC000036737542 176386119 /nfs/dbraw/zinc/38/61/19/176386119.db2.gz NCBFBUXFTWTRQX-XCBNKYQSSA-N 0 0 220.272 1.247 10 10 BDCERN C[C@H]1CN(C(=O)Nc2ccc(N)cc2)[C@@H](C)CO1 ZINC000035789089 177221581 /nfs/dbraw/zinc/22/15/81/177221581.db2.gz RBGRISKXAOIRKC-UWVGGRQHSA-N 0 0 249.314 1.910 10 10 BDCERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(N(C)C)cc1 ZINC000075958896 177384240 /nfs/dbraw/zinc/38/42/40/177384240.db2.gz QJDGBQMRYRJHEJ-GXFFZTMASA-N 0 0 247.342 1.960 10 10 BDCERN CN(Cc1ccccc1O)C(=O)n1ccnc1 ZINC000129912163 591418280 /nfs/dbraw/zinc/41/82/80/591418280.db2.gz ZVRPMPLSCHQWAJ-UHFFFAOYSA-N 0 0 231.255 1.689 10 10 BDCERN CNC(=O)C[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000322748248 636878643 /nfs/dbraw/zinc/87/86/43/636878643.db2.gz CXUYZYXJCYDGLG-QMMMGPOBSA-N 0 0 240.278 1.146 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCC[C@@H](O)C1 ZINC000158717780 641645675 /nfs/dbraw/zinc/64/56/75/641645675.db2.gz UCISUGKWRVYICT-WDEREUQCSA-N 0 0 239.290 1.924 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@H](CO)CC(F)F ZINC000717712918 712666621 /nfs/dbraw/zinc/66/66/21/712666621.db2.gz LBLSDZPVLCKNAS-QMMMGPOBSA-N 0 0 249.232 1.637 10 10 BDCERN C[C@@H](C(=O)[O-])N1CCCc2cc(C[NH3+])ccc21 ZINC000700883832 976987422 /nfs/dbraw/zinc/98/74/22/976987422.db2.gz UBPOWRMLZVKOHR-VIFPVBQESA-N 0 0 234.299 1.371 10 10 BDCERN Cc1cc(N2C(=O)C[C@H](C)C2=O)ccc1N ZINC000043570056 178110582 /nfs/dbraw/zinc/11/05/82/178110582.db2.gz QUHAGUJSPFYNQI-QMMMGPOBSA-N 0 0 218.256 1.477 10 10 BDCERN Cc1cc(NC(=O)Cc2ccc(N)cc2)no1 ZINC000021957347 178134056 /nfs/dbraw/zinc/13/40/56/178134056.db2.gz YAGHFIKTFWHJAU-UHFFFAOYSA-N 0 0 231.255 1.746 10 10 BDCERN O=C([O-])c1cc(F)cc([C@H]2CCC[NH2+]2)c1O ZINC000072202364 343071788 /nfs/dbraw/zinc/07/17/88/343071788.db2.gz XEBZDWUGWMUBPV-SECBINFHSA-N 0 0 225.219 1.654 10 10 BDCERN COc1ccc(N(C[C@@H](C)O)C[C@@H](C)O)cc1 ZINC000049829784 343122234 /nfs/dbraw/zinc/12/22/34/343122234.db2.gz UEFOEQXBCCYPRE-GHMZBOCLSA-N 0 0 239.315 1.263 10 10 BDCERN C/C=C/Cc1cc(C=O)c(O)c(O)c1O ZINC000045672806 343532618 /nfs/dbraw/zinc/53/26/18/343532618.db2.gz YWDPPZMIBBLYKK-NSCUHMNNSA-N 0 0 208.213 1.735 10 10 BDCERN CSCCCN1C(=O)CSC1=S ZINC000044154305 344507902 /nfs/dbraw/zinc/50/79/02/344507902.db2.gz YULFHJHZCAHAKR-UHFFFAOYSA-N 0 0 221.372 1.600 10 10 BDCERN Cc1nc(Sc2ncc(N)s2)n[nH]1 ZINC000226768330 344730422 /nfs/dbraw/zinc/73/04/22/344730422.db2.gz ZETMGNFXRGWWCN-UHFFFAOYSA-N 0 0 213.291 1.303 10 10 BDCERN C[C@@H]1C[C@H]1Nc1c(N)cccc1C(N)=O ZINC000164087572 346590417 /nfs/dbraw/zinc/59/04/17/346590417.db2.gz FICCKDICFHMSGX-HZGVNTEJSA-N 0 0 205.261 1.188 10 10 BDCERN CN(C)c1ccc([C@](C)([NH3+])C(=O)[O-])cc1 ZINC000037902555 350291042 /nfs/dbraw/zinc/29/10/42/350291042.db2.gz UVKHEFTVFPHCIC-NSHDSACASA-N 0 0 208.261 1.011 10 10 BDCERN Nc1cc([C@H]2CNc3ccccc3N2)[nH]n1 ZINC000616681287 351248529 /nfs/dbraw/zinc/24/85/29/351248529.db2.gz UMUFGKCSJDJALV-SNVBAGLBSA-N 0 0 215.260 1.401 10 10 BDCERN NC(N=O)=C1CCc2cc(O)c(O)cc2C1 ZINC000039098233 181199709 /nfs/dbraw/zinc/19/97/09/181199709.db2.gz SYJORZQDPOSSSP-UHFFFAOYSA-N 0 0 220.228 1.383 10 10 BDCERN NCC[NH2+]Cc1cccc(Br)c1[O-] ZINC000048797181 181396201 /nfs/dbraw/zinc/39/62/01/181396201.db2.gz RZKGOLLWAUYUIY-UHFFFAOYSA-N 0 0 245.120 1.203 10 10 BDCERN Nc1ccc(COc2cccnn2)cc1 ZINC000052831444 181707951 /nfs/dbraw/zinc/70/79/51/181707951.db2.gz GOGVYVBPILCIPO-UHFFFAOYSA-N 0 0 201.229 1.638 10 10 BDCERN Nc1ccc(OCCNC(=O)C2CC2)cc1 ZINC000032013619 181721266 /nfs/dbraw/zinc/72/12/66/181721266.db2.gz ZCHJWLDFCYNFOT-UHFFFAOYSA-N 0 0 220.272 1.174 10 10 BDCERN CCCNC(=O)COCc1ccc(N)cc1 ZINC000019967319 169230105 /nfs/dbraw/zinc/23/01/05/169230105.db2.gz AAIXGRMUBLXLLU-UHFFFAOYSA-N 0 0 222.288 1.312 10 10 BDCERN CC(C)(CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000083347407 384297204 /nfs/dbraw/zinc/29/72/04/384297204.db2.gz OAUKLVFRECETPP-UHFFFAOYSA-N 0 0 213.252 1.392 10 10 BDCERN CC(C)(C)C(=O)N1CC(Oc2ccc(N)cc2)C1 ZINC000409423244 398084616 /nfs/dbraw/zinc/08/46/16/398084616.db2.gz AYVQHKWRDHVSJX-UHFFFAOYSA-N 0 0 248.326 1.905 10 10 BDCERN Cc1cc(NC=C2SC(=S)NC2=O)no1 ZINC000618254541 412321118 /nfs/dbraw/zinc/32/11/18/412321118.db2.gz DUXVWXDNPWWVFM-HYXAFXHYSA-N 0 0 241.297 1.384 10 10 BDCERN CN(Cc1ccc(N)cc1)C(=O)c1cscn1 ZINC000062353366 172853507 /nfs/dbraw/zinc/85/35/07/172853507.db2.gz UZPRDOKRROZHDN-UHFFFAOYSA-N 0 0 247.323 1.998 10 10 BDCERN C[C@@H](Nc1cn[nH]c1)c1ccc(O)cc1O ZINC000035763913 175935965 /nfs/dbraw/zinc/93/59/65/175935965.db2.gz ZKEBZPYBZBRDJT-SSDOTTSWSA-N 0 0 219.244 1.994 10 10 BDCERN C[C@@H]1CC(=O)N(Cc2ccc(N)cc2)C1=O ZINC000038051790 176048308 /nfs/dbraw/zinc/04/83/08/176048308.db2.gz AVCKIBCZIHQEQZ-MRVPVSSYSA-N 0 0 218.256 1.164 10 10 BDCERN C[C@H](OCc1ccc(N)cc1)C(=O)N1CCCC1 ZINC000020391071 177022091 /nfs/dbraw/zinc/02/20/91/177022091.db2.gz UETDNRZJASLOMC-NSHDSACASA-N 0 0 248.326 1.796 10 10 BDCERN O=C(OCc1ccccc1)N1CCC(=O)C(=O)C1 ZINC000536957585 323968688 /nfs/dbraw/zinc/96/86/88/323968688.db2.gz KURHNLXSYOTDJF-UHFFFAOYSA-N 0 0 247.250 1.167 10 10 BDCERN C[C@@H]1OCC[C@@H]1NC(=O)Cc1ccc(N)cc1 ZINC000134235450 591904181 /nfs/dbraw/zinc/90/41/81/591904181.db2.gz WEVJZZTWYIIGIY-CABZTGNLSA-N 0 0 234.299 1.105 10 10 BDCERN [O-]c1c(F)cccc1C[NH2+][C@@H]1C[C@H]1CO ZINC000308907177 632392382 /nfs/dbraw/zinc/39/23/82/632392382.db2.gz DXLKVJYVBDFKIH-WCBMZHEXSA-N 0 0 211.236 1.002 10 10 BDCERN Nc1ccc(CCNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)cc1 ZINC000250254524 644749762 /nfs/dbraw/zinc/74/97/62/644749762.db2.gz PNAIUXOVEDUQQU-CLLJXQQHSA-N 0 0 244.338 1.974 10 10 BDCERN C[C@H]1OCC[C@@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708443611 712194875 /nfs/dbraw/zinc/19/48/75/712194875.db2.gz QECLQACBJUAKBB-HQJQHLMTSA-N 0 0 243.253 1.937 10 10 BDCERN