smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2n(n1)CCC[C@H]2N[C@H](c1cccs1)C1CCCC1 ZINC000090223464 185287181 /nfs/dbraw/zinc/28/71/81/185287181.db2.gz XYNGWTSAPLBAGC-ZBFHGGJFSA-N 0 1 316.474 4.004 10 0 DIAEMN Cc1nc2n(n1)CCC[C@@H]2N[C@H](c1cccs1)C1CCCC1 ZINC000090223462 185287448 /nfs/dbraw/zinc/28/74/48/185287448.db2.gz XYNGWTSAPLBAGC-HOCLYGCPSA-N 0 1 316.474 4.004 10 0 DIAEMN CCc1cccc(CC)c1NC(=O)c1cc(Cl)ccc1O ZINC000019990425 182174442 /nfs/dbraw/zinc/17/44/42/182174442.db2.gz OXRZSONDDZVZHB-UHFFFAOYSA-N 0 1 303.789 4.423 10 0 DIAEMN Brc1cc(CN[C@@H]2CCOc3ccccc32)cs1 ZINC000035256026 182765428 /nfs/dbraw/zinc/76/54/28/182765428.db2.gz GUGKJEDRQHZGCS-GFCCVEGCSA-N 0 1 324.243 4.124 10 0 DIAEMN COC(=O)c1cccc(Nc2ccnc3c(C)c(C)ccc23)c1 ZINC000041055397 183159899 /nfs/dbraw/zinc/15/98/99/183159899.db2.gz QTBZFBOZGLEWSP-UHFFFAOYSA-N 0 1 306.365 4.382 10 0 DIAEMN C[C@H](N[C@@H](C)c1cccc(Cl)c1)C(=O)Nc1ccccc1 ZINC000057325010 184033330 /nfs/dbraw/zinc/03/33/30/184033330.db2.gz XHXCEUMCWDEHTL-STQMWFEESA-N 0 1 302.805 4.018 10 0 DIAEMN [O-]c1ccc(C[NH2+]C2CCCCCCC2)cc1Br ZINC000057901550 184061680 /nfs/dbraw/zinc/06/16/80/184061680.db2.gz WQXHZZQFSGVRFT-UHFFFAOYSA-N 0 1 312.251 4.357 10 0 DIAEMN C[C@H](NCc1ccc(O)c(Br)c1)c1ccccc1F ZINC000057987593 184065100 /nfs/dbraw/zinc/06/51/00/184065100.db2.gz WKXOWFHPTOYDBF-JTQLQIEISA-N 0 1 324.193 4.145 10 0 DIAEMN N[C@@H](Cc1ccccc1Br)c1cc2ccccc2o1 ZINC000062797476 184253788 /nfs/dbraw/zinc/25/37/88/184253788.db2.gz YVZAYIPAHHIYJJ-AWEZNQCLSA-N 0 1 316.198 4.438 10 0 DIAEMN C(CC1CCCC1)CN1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000119694773 195019486 /nfs/dbraw/zinc/01/94/86/195019486.db2.gz XVMKUXGUWRKAGX-KRWDZBQOSA-N 0 1 316.493 4.112 10 0 DIAEMN COc1ccc([C@@H](C)N[C@H]2CCOc3ccccc32)cc1F ZINC000192794927 336262148 /nfs/dbraw/zinc/26/21/48/336262148.db2.gz ZKXWIPZLUWQQAW-WBMJQRKESA-N 0 1 301.361 4.009 10 0 DIAEMN c1csc([C@H]2c3ccsc3CCN2Cc2cc[nH]c2)c1 ZINC000179756552 337171774 /nfs/dbraw/zinc/17/17/74/337171774.db2.gz VVCMJQMAICMTKZ-MRXNPFEDSA-N 0 1 300.452 4.285 10 0 DIAEMN CC(C)(C)OC(=O)CCCCN1CCCC[C@@H]1c1nccs1 ZINC000181651663 337183586 /nfs/dbraw/zinc/18/35/86/337183586.db2.gz JEJPMDNHCNFAIP-CQSZACIVSA-N 0 1 324.490 4.182 10 0 DIAEMN Cc1cccc2c1OCC[C@@H]2NCc1ccc(OC(F)F)cc1 ZINC000188948967 337276853 /nfs/dbraw/zinc/27/68/53/337276853.db2.gz YTUBUPQRVXDBBN-INIZCTEOSA-N 0 1 319.351 4.210 10 0 DIAEMN CC(C)c1csc([C@H]2CCC[N@@H+](C[C@H]3CC[C@@H](C)O3)C2)n1 ZINC000190600954 337289198 /nfs/dbraw/zinc/28/91/98/337289198.db2.gz AQMNCBVVHRGHPN-QLFBSQMISA-N 0 1 308.491 4.013 10 0 DIAEMN COc1ccccc1[C@H](C)N[C@@H](c1ccccc1)[C@H]1CCCO1 ZINC000246928669 337557838 /nfs/dbraw/zinc/55/78/38/337557838.db2.gz GUGDUEWWAYJSRS-BEVDRBHNSA-N 0 1 311.425 4.266 10 0 DIAEMN C[C@@H](N[C@H](C)c1cncc(F)c1)c1cccc(Br)c1 ZINC000121941369 337902558 /nfs/dbraw/zinc/90/25/58/337902558.db2.gz JSPLFHCVICICED-GHMZBOCLSA-N 0 1 323.209 4.395 10 0 DIAEMN Cc1cccnc1CN[C@@H](C)c1cccc(Br)c1 ZINC000071339403 341030239 /nfs/dbraw/zinc/03/02/39/341030239.db2.gz SENDFPZMVRJKHH-LBPRGKRZSA-N 0 1 305.219 4.003 10 0 DIAEMN CC(C)n1cc([C@@H](C)N[C@H]2CC(C)(C)Oc3ccccc32)cn1 ZINC000164136139 519975910 /nfs/dbraw/zinc/97/59/10/519975910.db2.gz JOPIZEPBZRWRIR-PBHICJAKSA-N 0 1 313.445 4.417 10 0 DIAEMN CC(C)n1cc([C@H](C)N[C@@H]2CC(C)(C)Oc3ccccc32)cn1 ZINC000164136043 519980655 /nfs/dbraw/zinc/98/06/55/519980655.db2.gz JOPIZEPBZRWRIR-WMLDXEAASA-N 0 1 313.445 4.417 10 0 DIAEMN CCCCn1c2ccccc2[nH+]c1Nc1cccc(C(=O)[O-])c1 ZINC000057351686 521375838 /nfs/dbraw/zinc/37/58/38/521375838.db2.gz SDFNOQWZTMKCDP-UHFFFAOYSA-N 0 1 309.369 4.278 10 0 DIAEMN Cc1ccccc1[C@H](C)NCc1cccc(Br)n1 ZINC000131017908 525418325 /nfs/dbraw/zinc/41/83/25/525418325.db2.gz GLEWSDZAEYZGJQ-LBPRGKRZSA-N 0 1 305.219 4.003 10 0 DIAEMN C[C@H](N[C@@H](C)[C@@H]1CCCO1)c1ncc(-c2ccc(Cl)cc2)o1 ZINC000183117698 525526906 /nfs/dbraw/zinc/52/69/06/525526906.db2.gz FOPVEWQHGNBGJW-HUBLWGQQSA-N 0 1 320.820 4.213 10 0 DIAEMN COc1ccc2c(c1)[C@@H](N[C@H](C)c1ccc(C)o1)CCS2 ZINC000191488101 525579326 /nfs/dbraw/zinc/57/93/26/525579326.db2.gz HOXAHVJGKRKXBD-DOMZBBRYSA-N 0 1 303.427 4.484 10 0 DIAEMN C[C@@H](N[C@@H](C)c1ncc(-c2ccc(Cl)cc2)o1)[C@@H]1CCCO1 ZINC000183117734 525621454 /nfs/dbraw/zinc/62/14/54/525621454.db2.gz FOPVEWQHGNBGJW-XUJVJEKNSA-N 0 1 320.820 4.213 10 0 DIAEMN Cc1cnc(CN2CCC[C@@H](c3nc(C(C)C)cs3)C2)s1 ZINC000180511493 526015953 /nfs/dbraw/zinc/01/59/53/526015953.db2.gz VBZCVIHJEZKCCO-CYBMUJFWSA-N 0 1 321.515 4.411 10 0 DIAEMN Cc1cnn([C@@H]2CCCN(Cc3ccccc3C(F)(F)F)C2)c1 ZINC000106225555 526266205 /nfs/dbraw/zinc/26/62/05/526266205.db2.gz WAXMMBMZZDWBAI-OAHLLOKOSA-N 0 1 323.362 4.047 10 0 DIAEMN Cc1nc2n(n1)CCC[C@H]2N[C@H](c1ccc(C)cc1)C1CCCC1 ZINC000188227891 527190132 /nfs/dbraw/zinc/19/01/32/527190132.db2.gz QQTWSWUNHICHGK-MOPGFXCFSA-N 0 1 324.472 4.251 10 0 DIAEMN Cc1ccc(-c2[nH]nc(C3CC3)c2NC(=O)C2CCC2)c(C)c1 ZINC000034794859 563323909 /nfs/dbraw/zinc/32/39/09/563323909.db2.gz FPLRFBWWFBDPQP-UHFFFAOYSA-N 0 1 309.413 4.310 10 0 DIAEMN CN1CC[C@@H]2[C@@H](C1)c1cc(Cl)ccc1N2Cc1ccccc1 ZINC000536555938 563889599 /nfs/dbraw/zinc/88/95/99/563889599.db2.gz CSLZACPQIWUACW-PKOBYXMFSA-N 0 1 312.844 4.148 10 0 DIAEMN C[C@H](N[C@@H](c1ccccc1)[C@H]1CCCO1)c1ccc(Cl)nc1 ZINC000245647068 1046623497 /nfs/dbraw/zinc/62/34/97/1046623497.db2.gz ZTOGWWXPWZQMNB-XCRHUMRWSA-N 0 1 316.832 4.306 10 0 DIAEMN Cc1c2ccccc2oc1[C@H](C)N[C@H]1c2ccccc2C[C@H]1O ZINC000246854763 1046819332 /nfs/dbraw/zinc/81/93/32/1046819332.db2.gz CFKILURWWQDNIG-IRWQIABSSA-N 0 1 307.393 4.050 10 0 DIAEMN C[C@H](c1ccc2ccccc2c1)[N@H+]1C[C@@H]2CCC[C@@]2(C(=O)[O-])C1 ZINC000262247832 1046962657 /nfs/dbraw/zinc/96/26/57/1046962657.db2.gz YZRJZDGBPKOELA-HEFCMCLBSA-N 0 1 309.409 4.088 10 0 DIAEMN CC(C)(C)c1ncc(CN2CCC[C@@H](c3nccs3)C2)s1 ZINC000092788855 1047538332 /nfs/dbraw/zinc/53/83/32/1047538332.db2.gz ZAVGPJFLQSGOLH-GFCCVEGCSA-N 0 1 321.515 4.277 10 0 DIAEMN COc1ccc([C@@H](C)N[C@@H](C)c2cc(F)ccc2F)cc1OC ZINC000078968722 185137470 /nfs/dbraw/zinc/13/74/70/185137470.db2.gz QETTWESZSHSPCN-NEPJUHHUSA-N 0 1 321.367 4.394 10 0 DIAEMN CC(C)[C@H](C)N[C@H](C)c1nc(Cc2ccc(Cl)cc2)no1 ZINC000080464520 192159642 /nfs/dbraw/zinc/15/96/42/192159642.db2.gz GCFYFQIZKUJUKA-NWDGAFQWSA-N 0 1 307.825 4.009 10 0 DIAEMN Cc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)cc1N ZINC000072236725 191080766 /nfs/dbraw/zinc/08/07/66/191080766.db2.gz ZMNZFTAZWCLNTP-UHFFFAOYSA-N 0 1 306.413 4.327 10 0 DIAEMN Cc1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)cc1N ZINC000072236725 191080770 /nfs/dbraw/zinc/08/07/70/191080770.db2.gz ZMNZFTAZWCLNTP-UHFFFAOYSA-N 0 1 306.413 4.327 10 0 DIAEMN COc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)cc1N ZINC000072237663 191080235 /nfs/dbraw/zinc/08/02/35/191080235.db2.gz JDQTVGJMCWAAEE-UHFFFAOYSA-N 0 1 322.412 4.027 10 0 DIAEMN COc1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)cc1N ZINC000072237663 191080238 /nfs/dbraw/zinc/08/02/38/191080238.db2.gz JDQTVGJMCWAAEE-UHFFFAOYSA-N 0 1 322.412 4.027 10 0 DIAEMN Cc1ccc(Cn2c(N)nc3cc(Cl)c(Cl)cc32)cc1 ZINC000005892372 181293759 /nfs/dbraw/zinc/29/37/59/181293759.db2.gz BXWBGDZBKYYFLH-UHFFFAOYSA-N 0 1 306.196 4.282 10 0 DIAEMN Cc1ccc([C@@H](N)c2ccc(Br)cc2F)s1 ZINC000019969925 182171273 /nfs/dbraw/zinc/17/12/73/182171273.db2.gz QGVDSKBHFXTXCC-LBPRGKRZSA-N 0 1 300.196 4.006 10 0 DIAEMN CCc1ccc([C@H](N)c2cc(Br)ccc2F)s1 ZINC000019970770 182171817 /nfs/dbraw/zinc/17/18/17/182171817.db2.gz GZIRPYYXHQNDQP-CYBMUJFWSA-N 0 1 314.223 4.260 10 0 DIAEMN O=C(Nc1ccc(F)cc1Cl)c1cc(Cl)ccc1O ZINC000020363036 182211895 /nfs/dbraw/zinc/21/18/95/182211895.db2.gz UQLTTXYFGIUAIA-UHFFFAOYSA-N 0 1 300.116 4.090 10 0 DIAEMN Cc1cc(Br)ccc1-n1c(=S)[nH]nc1C(C)C ZINC000020589698 182235576 /nfs/dbraw/zinc/23/55/76/182235576.db2.gz ULHGLIQHRYEQLY-UHFFFAOYSA-N 0 1 312.236 4.124 10 0 DIAEMN CCCOc1ccc2ccccc2c1CNCc1ccncc1 ZINC000020930824 182254954 /nfs/dbraw/zinc/25/49/54/182254954.db2.gz KAEBTWGSVJHQQT-UHFFFAOYSA-N 0 1 306.409 4.313 10 0 DIAEMN CC(C)[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1cccs1 ZINC000021494348 182275306 /nfs/dbraw/zinc/27/53/06/182275306.db2.gz JPBUPUJAPFHKBO-CQSZACIVSA-N 0 1 309.818 4.234 10 0 DIAEMN CCCN1C(=O)c2n[nH]c(-c3ccccc3)c2[C@H]1c1ccccc1 ZINC000040327578 183054923 /nfs/dbraw/zinc/05/49/23/183054923.db2.gz AJFRSOQVUCHMAZ-LJQANCHMSA-N 0 1 317.392 4.032 10 0 DIAEMN CC(C)(C)CC(C)(C)[NH2+]Cc1ccc([O-])c(Br)c1 ZINC000057394919 184036716 /nfs/dbraw/zinc/03/67/16/184036716.db2.gz CQSREOCRDYSQRJ-UHFFFAOYSA-N 0 1 314.267 4.459 10 0 DIAEMN CC[C@@H](N[C@@H]1CCCc2cc(OC)ccc21)c1nccs1 ZINC000080261572 331683816 /nfs/dbraw/zinc/68/38/16/331683816.db2.gz YOQFKGRMOYCVAS-HZPDHXFCSA-N 0 1 302.443 4.270 10 0 DIAEMN OC[C@@H](NC1c2ccccc2-c2ccccc21)c1ccccc1 ZINC000170845649 332637465 /nfs/dbraw/zinc/63/74/65/332637465.db2.gz ZJKFNKHPXKKXSP-HXUWFJFHSA-N 0 1 301.389 4.080 10 0 DIAEMN COC(=O)c1ccc(F)c(CN[C@@H](C)c2cccc(Cl)c2)c1 ZINC000182104292 333149571 /nfs/dbraw/zinc/14/95/71/333149571.db2.gz IPJVHJCSVJNAIL-NSHDSACASA-N 0 1 321.779 4.117 10 0 DIAEMN C[C@@H](COCc1ccccc1)N[C@@H](C)c1cc(F)ccc1F ZINC000390568811 333301340 /nfs/dbraw/zinc/30/13/40/333301340.db2.gz AJXUHAKKSUBXQB-KBPBESRZSA-N 0 1 305.368 4.221 10 0 DIAEMN CCc1cccc(CN[C@H](C)c2nc3ccccc3n2CC)c1 ZINC000189941957 335627924 /nfs/dbraw/zinc/62/79/24/335627924.db2.gz JIVOLECUMHJFDM-OAHLLOKOSA-N 0 1 307.441 4.469 10 0 DIAEMN COc1cc(CN2CCC[C@H]2c2ccco2)ccc1OC(F)F ZINC000172097798 337089858 /nfs/dbraw/zinc/08/98/58/337089858.db2.gz OOSFBYJTYCHWPY-ZDUSSCGKSA-N 0 1 323.339 4.227 10 0 DIAEMN CCn1c(C)nnc1CN1CCCCC[C@H]1c1cccc(C)c1 ZINC000172195486 337090285 /nfs/dbraw/zinc/09/02/85/337090285.db2.gz XJBFCNFDIUUCJF-SFHVURJKSA-N 0 1 312.461 4.032 10 0 DIAEMN C=Cn1cc(CN[C@H](C)c2ccc(OCCC(C)C)cc2)cn1 ZINC000194279045 337130130 /nfs/dbraw/zinc/13/01/30/337130130.db2.gz UXDIJZFPARBAJF-MRXNPFEDSA-N 0 1 313.445 4.259 10 0 DIAEMN Cc1cccc2c1OCC[C@@H]2NCc1cnc(CC(C)C)s1 ZINC000188953135 337276932 /nfs/dbraw/zinc/27/69/32/337276932.db2.gz VGTVXGCBXUVGGJ-INIZCTEOSA-N 0 1 316.470 4.263 10 0 DIAEMN Cc1c([C@@H](C)N[C@H]2CCOc3ccccc32)cnn1C(C)(C)C ZINC000191122531 337294205 /nfs/dbraw/zinc/29/42/05/337294205.db2.gz HXNGPJZMAKNLLW-DYVFJYSZSA-N 0 1 313.445 4.121 10 0 DIAEMN Cc1ccc2c(CN3CCC[C@H]3c3ccco3)cc(=O)oc2c1 ZINC000116295751 337392482 /nfs/dbraw/zinc/39/24/82/337392482.db2.gz OHRFSCXJGSGWSB-INIZCTEOSA-N 0 1 309.365 4.032 10 0 DIAEMN COc1ccccc1[C@H](C)N[C@H](c1ccccc1)[C@H]1CCCO1 ZINC000246928688 337557831 /nfs/dbraw/zinc/55/78/31/337557831.db2.gz GUGDUEWWAYJSRS-CWFSZBLJSA-N 0 1 311.425 4.266 10 0 DIAEMN Fc1ccc(CN[C@H]2CCc3ccccc32)c(Br)c1 ZINC000035221927 337742244 /nfs/dbraw/zinc/74/22/44/337742244.db2.gz FAWAWKCVMGCGNS-INIZCTEOSA-N 0 1 320.205 4.365 10 0 DIAEMN C[C@H](NCC(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000057382222 337859478 /nfs/dbraw/zinc/85/94/78/337859478.db2.gz GBOWYVUJFUIIDF-NSHDSACASA-N 0 1 323.223 4.283 10 0 DIAEMN Cc1ncc([C@@H](C)N[C@H]2CC(C)(C)Oc3ccccc32)s1 ZINC000090419468 337880934 /nfs/dbraw/zinc/88/09/34/337880934.db2.gz NLHVCWQEBRGBKU-RISCZKNCSA-N 0 1 302.443 4.405 10 0 DIAEMN COc1ccc2c(c1)CCC[C@@H]2N[C@H](C)c1ncc(C)s1 ZINC000135167967 341232604 /nfs/dbraw/zinc/23/26/04/341232604.db2.gz ULOPTQDSVYNEEB-WBMJQRKESA-N 0 1 302.443 4.188 10 0 DIAEMN C[C@@H](c1ccc(Cl)c(Cl)c1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000247567521 341367553 /nfs/dbraw/zinc/36/75/53/341367553.db2.gz VZPNJLKPOLPMEQ-WCQYABFASA-N 0 1 324.255 4.277 10 0 DIAEMN CCc1nccn1[C@H]1CCCN([C@@H](C)c2ccc(F)cc2F)C1 ZINC000106212208 522598829 /nfs/dbraw/zinc/59/88/29/522598829.db2.gz FTNFZCFUKNTNJD-ZFWWWQNUSA-N 0 1 319.399 4.122 10 0 DIAEMN COCCOc1ccc([C@@H](C)N[C@H](C)c2ccc(C)o2)cc1 ZINC000158120800 524051441 /nfs/dbraw/zinc/05/14/41/524051441.db2.gz GPZRNRLVBXXNIZ-HUUCEWRRSA-N 0 1 303.402 4.025 10 0 DIAEMN Cc1cc(C)n(-c2ccc(CN[C@@H](C)c3ccc(C)o3)cc2)n1 ZINC000183093340 524486808 /nfs/dbraw/zinc/48/68/08/524486808.db2.gz KQDKOFLWZONZKP-INIZCTEOSA-N 0 1 309.413 4.241 10 0 DIAEMN Cc1c([C@@H](C)N[C@H](C)c2ccc(F)c(F)c2)cnn1C(C)C ZINC000191104491 525903073 /nfs/dbraw/zinc/90/30/73/525903073.db2.gz NBGHPDORBWWHJU-VXGBXAGGSA-N 0 1 307.388 4.462 10 0 DIAEMN Oc1cccc(CN[C@@H]2CC3(CCCC3)Oc3ccccc32)c1 ZINC000131298624 526361189 /nfs/dbraw/zinc/36/11/89/526361189.db2.gz STZJNRJZINTMEC-GOSISDBHSA-N 0 1 309.409 4.318 10 0 DIAEMN Cc1csc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n1 ZINC000156974938 526442986 /nfs/dbraw/zinc/44/29/86/526442986.db2.gz ADSXSZYSRLFOKU-ZDUSSCGKSA-N 0 1 308.397 4.109 10 0 DIAEMN Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(Cl)cc1 ZINC000106211748 527659462 /nfs/dbraw/zinc/65/94/62/527659462.db2.gz OLSMGEBWPRCEET-INIZCTEOSA-N 0 1 303.837 4.027 10 0 DIAEMN CCC[C@H](N[C@H](c1n[nH]c(C)n1)c1ccccc1)c1ccccc1 ZINC000162459812 1042126630 /nfs/dbraw/zinc/12/66/30/1042126630.db2.gz GMBYFVYETBWBBY-OALUTQOASA-N 0 1 320.440 4.334 10 0 DIAEMN CC[C@H](N[C@@H](c1n[nH]c(C)n1)c1ccccc1)c1cccs1 ZINC000162533051 1042128097 /nfs/dbraw/zinc/12/80/97/1042128097.db2.gz UUDZAMRTWVTYMU-GOEBONIOSA-N 0 1 312.442 4.005 10 0 DIAEMN CC[C@H](N[C@@H](c1n[nH]c(C)n1)c1ccccc1)c1ccc(F)cc1 ZINC000162610095 1042130248 /nfs/dbraw/zinc/13/02/48/1042130248.db2.gz LVLLRZCDHOWNTJ-ZWKOTPCHSA-N 0 1 324.403 4.083 10 0 DIAEMN Fc1ccc2c(c1)[C@@H](N[C@@H]1CCOc3ccccc31)CCS2 ZINC000192737389 1044309492 /nfs/dbraw/zinc/30/94/92/1044309492.db2.gz BDFVTWUNHIMBSG-CVEARBPZSA-N 0 1 315.413 4.476 10 0 DIAEMN CCOc1ccc2c(c1)nccc2Nc1cccc(C(=O)OC)c1 ZINC000072237171 191080536 /nfs/dbraw/zinc/08/05/36/191080536.db2.gz QUDJNEKKYUIRKC-UHFFFAOYSA-N 0 1 322.364 4.164 10 0 DIAEMN Nc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(F)cc1 ZINC000005933296 181297878 /nfs/dbraw/zinc/29/78/78/181297878.db2.gz QZBOSCUDQNRBQL-UHFFFAOYSA-N 0 1 310.159 4.113 10 0 DIAEMN CCc1ccc([C@@H](N)c2ccc(Br)cc2F)s1 ZINC000019970773 182171531 /nfs/dbraw/zinc/17/15/31/182171531.db2.gz UIJIBHDZESEXRU-ZDUSSCGKSA-N 0 1 314.223 4.260 10 0 DIAEMN CSc1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1 ZINC000021164083 182267407 /nfs/dbraw/zinc/26/74/07/182267407.db2.gz 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ORVJDMDNXTXHOK-CYBMUJFWSA-N 0 1 324.396 4.124 10 0 DIAEMN COc1ccc([C@H](C)N[C@@H](C)c2cc(F)ccc2F)cc1OC ZINC000078968719 185137506 /nfs/dbraw/zinc/13/75/06/185137506.db2.gz QETTWESZSHSPCN-RYUDHWBXSA-N 0 1 321.367 4.394 10 0 DIAEMN CCOc1cc(CN[C@H](C)c2ccc(C)o2)cc(Cl)c1OC ZINC000072672190 191211314 /nfs/dbraw/zinc/21/13/14/191211314.db2.gz RJKMXDDOWITPGE-GFCCVEGCSA-N 0 1 323.820 4.500 10 0 DIAEMN CN(C)C[C@H](NCc1c(Cl)cccc1Cl)c1ccccc1 ZINC000019232905 182110353 /nfs/dbraw/zinc/11/03/53/182110353.db2.gz SSVRNHNOUHRVMM-KRWDZBQOSA-N 0 1 323.267 4.386 10 0 DIAEMN CC(C)c1n[nH]c(=S)n1-c1ccccc1SC(F)F ZINC000020589735 182235592 /nfs/dbraw/zinc/23/55/92/182235592.db2.gz TUNLYERTDUKWAA-UHFFFAOYSA-N 0 1 301.387 4.368 10 0 DIAEMN CCCOc1ccc2ccccc2c1CNCc1ccccn1 ZINC000020930818 182255115 /nfs/dbraw/zinc/25/51/15/182255115.db2.gz FHHLUMBINAFGBJ-UHFFFAOYSA-N 0 1 306.409 4.313 10 0 DIAEMN CCNCc1csc(Cc2ccc(Cl)cc2Cl)n1 ZINC000040999628 183155090 /nfs/dbraw/zinc/15/50/90/183155090.db2.gz HQGQAJUQCJTKEX-UHFFFAOYSA-N 0 1 301.242 4.150 10 0 DIAEMN COC(=O)c1ccccc1Nc1ccnc2c(C)cc(C)cc12 ZINC000041054937 183158886 /nfs/dbraw/zinc/15/88/86/183158886.db2.gz STBMWELPOGBJNV-UHFFFAOYSA-N 0 1 306.365 4.382 10 0 DIAEMN CC(C)CN(CC(=O)c1sccc1Br)C(C)C ZINC000042587662 183287920 /nfs/dbraw/zinc/28/79/20/183287920.db2.gz DSXGELNINWQUTA-UHFFFAOYSA-N 0 1 318.280 4.060 10 0 DIAEMN C[C@H]1CCCC[C@@H]1N(C)CC(=O)c1ccccc1Br ZINC000042609034 183290109 /nfs/dbraw/zinc/29/01/09/183290109.db2.gz WMNICZZANRAMMY-WFASDCNBSA-N 0 1 324.262 4.142 10 0 DIAEMN C[C@@H]1CCCC[C@@H]1N(C)CC(=O)c1ccc(Br)cc1 ZINC000042608971 183290651 /nfs/dbraw/zinc/29/06/51/183290651.db2.gz NMUBPZQZABQYCX-DOMZBBRYSA-N 0 1 324.262 4.142 10 0 DIAEMN CN[C@@H](c1sccc1C)c1ccc(F)cc1Br ZINC000042729176 183302701 /nfs/dbraw/zinc/30/27/01/183302701.db2.gz DAUGIEUJIHMYIS-GFCCVEGCSA-N 0 1 314.223 4.267 10 0 DIAEMN C[C@@H](NC[C@@H]1CCCCO1)c1c(Cl)ccc(F)c1Cl ZINC000042813010 183312079 /nfs/dbraw/zinc/31/20/79/183312079.db2.gz SGSQNYSHYVNWTH-ZJUUUORDSA-N 0 1 306.208 4.352 10 0 DIAEMN C[C@@H](NCc1ccc(O)c(Br)c1)c1ccccc1F ZINC000057987596 184065001 /nfs/dbraw/zinc/06/50/01/184065001.db2.gz WKXOWFHPTOYDBF-SNVBAGLBSA-N 0 1 324.193 4.145 10 0 DIAEMN N[C@@H](Cc1cc(Br)cs1)c1cc2ccccc2o1 ZINC000062797606 184253631 /nfs/dbraw/zinc/25/36/31/184253631.db2.gz XZYQGXXUXWMPGI-LBPRGKRZSA-N 0 1 322.227 4.499 10 0 DIAEMN COc1cc2nccc(Nc3ccc(F)cc3F)c2cc1OC ZINC000065005259 184308599 /nfs/dbraw/zinc/30/85/99/184308599.db2.gz NKCVAQVVOPQIOV-UHFFFAOYSA-N 0 1 316.307 4.274 10 0 DIAEMN Clc1ccsc1CNCc1ccc(-c2cc[nH]n2)cc1 ZINC000373310162 332926105 /nfs/dbraw/zinc/92/61/05/332926105.db2.gz UHFRUOWVTPMKPL-UHFFFAOYSA-N 0 1 303.818 4.081 10 0 DIAEMN C[C@@H](N[C@H](C)c1ccc(F)cn1)c1cccc(Br)c1 ZINC000092195664 332116341 /nfs/dbraw/zinc/11/63/41/332116341.db2.gz MIRIHEMZBIUSSS-GHMZBOCLSA-N 0 1 323.209 4.395 10 0 DIAEMN COc1cc([C@H](C)N[C@H]2CCOc3ccccc32)ccc1F ZINC000179392891 333025135 /nfs/dbraw/zinc/02/51/35/333025135.db2.gz UFYNMPCSWJWAJU-LRDDRELGSA-N 0 1 301.361 4.009 10 0 DIAEMN COc1cc([C@@H](C)N[C@@H]2CCOc3ccccc32)ccc1F ZINC000179392879 333025167 /nfs/dbraw/zinc/02/51/67/333025167.db2.gz UFYNMPCSWJWAJU-MLGOLLRUSA-N 0 1 301.361 4.009 10 0 DIAEMN CC(C)n1nccc1CN[C@H](C)c1cccc(Br)c1 ZINC000394654185 333356737 /nfs/dbraw/zinc/35/67/37/333356737.db2.gz WCQQFOBZUVQQFI-GFCCVEGCSA-N 0 1 322.250 4.077 10 0 DIAEMN CCC1CCC(N[C@@H](c2ncc[nH]2)c2ccc(F)cc2)CC1 ZINC000187799338 334273683 /nfs/dbraw/zinc/27/36/83/334273683.db2.gz JXONRLPZGZDURX-QWFMPGPPSA-N 0 1 301.409 4.197 10 0 DIAEMN C[C@@H](N[C@H](C)c1ccc(Cl)s1)C(=O)Nc1ccccc1 ZINC000049129669 334315198 /nfs/dbraw/zinc/31/51/98/334315198.db2.gz PZRSVZHDOVMLSO-GHMZBOCLSA-N 0 1 308.834 4.079 10 0 DIAEMN FC(F)(F)c1ccc2c(c1)nccc2NCCC1=CCOCC1 ZINC000301835723 336333106 /nfs/dbraw/zinc/33/31/06/336333106.db2.gz WRFGCCTXRVDNCN-UHFFFAOYSA-N 0 1 322.330 4.402 10 0 DIAEMN Cc1ccc2c(c1)[C@@H](N[C@@H]1CCOc3ccccc31)CCCO2 ZINC000178275117 337161841 /nfs/dbraw/zinc/16/18/41/337161841.db2.gz RVGVLVYXVFWZFG-ZWKOTPCHSA-N 0 1 309.409 4.322 10 0 DIAEMN Cc1ccc2c(c1)[C@H](N[C@H]1CCOc3ccccc31)CCCO2 ZINC000178275133 337161873 /nfs/dbraw/zinc/16/18/73/337161873.db2.gz RVGVLVYXVFWZFG-MSOLQXFVSA-N 0 1 309.409 4.322 10 0 DIAEMN COc1ccc(-c2ccncc2)cc1CN[C@@H](C)c1ccncc1 ZINC000187092572 337263138 /nfs/dbraw/zinc/26/31/38/337263138.db2.gz DNHZJTZQQKQKTQ-HNNXBMFYSA-N 0 1 319.408 4.003 10 0 DIAEMN Cc1ccc(CN[C@@H](C)c2ccccc2Br)c(C)n1 ZINC000187402064 337265742 /nfs/dbraw/zinc/26/57/42/337265742.db2.gz QMORFOALSBMVMW-ZDUSSCGKSA-N 0 1 319.246 4.312 10 0 DIAEMN C[C@@H](NCC(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000025397368 337326679 /nfs/dbraw/zinc/32/66/79/337326679.db2.gz OXYQPXFGOPQFTE-LLVKDONJSA-N 0 1 323.223 4.283 10 0 DIAEMN Cc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000584650030 337380713 /nfs/dbraw/zinc/38/07/13/337380713.db2.gz UWHOLQWTHMZOOU-UHFFFAOYSA-N 0 1 300.749 4.169 10 0 DIAEMN C[C@H](NCCc1ccccn1)c1c(Cl)ccc(F)c1Cl ZINC000035790213 337745621 /nfs/dbraw/zinc/74/56/21/337745621.db2.gz OKEWRQOFWDHJMU-JTQLQIEISA-N 0 1 313.203 4.421 10 0 DIAEMN Cc1cnc([C@H](C)N[C@@H](C)Cc2ccc(Br)cc2)o1 ZINC000235151711 340657218 /nfs/dbraw/zinc/65/72/18/340657218.db2.gz UCAJLTDPXOIXAF-JQWIXIFHSA-N 0 1 323.234 4.027 10 0 DIAEMN CC(C)(C)c1csc([C@@H]2CN(C[C@@H]3CC=CCC3)CCO2)n1 ZINC000245551971 341301526 /nfs/dbraw/zinc/30/15/26/341301526.db2.gz CFOJWDAHJYULBT-CABCVRRESA-N 0 1 320.502 4.170 10 0 DIAEMN C[C@H](c1cc(Cl)ccc1Cl)[N@H+]1CC[C@@H](c2cnn(C)c2)C1 ZINC000246809004 341357308 /nfs/dbraw/zinc/35/73/08/341357308.db2.gz TVJGEYXQSNOWSU-VXGBXAGGSA-N 0 1 324.255 4.277 10 0 DIAEMN C[C@H](c1cc(Cl)ccc1Cl)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000246809004 341357309 /nfs/dbraw/zinc/35/73/09/341357309.db2.gz TVJGEYXQSNOWSU-VXGBXAGGSA-N 0 1 324.255 4.277 10 0 DIAEMN CC[C@@H](c1ccc(F)cc1F)N1CCC(c2ccnn2C)CC1 ZINC000154558221 341591432 /nfs/dbraw/zinc/59/14/32/341591432.db2.gz DTMIYNUYWGHQBM-KRWDZBQOSA-N 0 1 319.399 4.029 10 0 DIAEMN COc1ccc2c(c1)[C@H](N[C@H](C)c1ccc(C)o1)CCS2 ZINC000191488071 525592485 /nfs/dbraw/zinc/59/24/85/525592485.db2.gz HOXAHVJGKRKXBD-IUODEOHRSA-N 0 1 303.427 4.484 10 0 DIAEMN C[C@@H](N[C@H]1CC(C)(C)Oc2ccccc21)c1cncc(F)c1 ZINC000124208727 525673537 /nfs/dbraw/zinc/67/35/37/525673537.db2.gz LTCSOSISCBUDDY-WBMJQRKESA-N 0 1 300.377 4.174 10 0 DIAEMN Cc1csc(CN2CCC[C@H](c3nc(C(C)C)cs3)C2)n1 ZINC000131001922 526343581 /nfs/dbraw/zinc/34/35/81/526343581.db2.gz BOVNGNNFIYABMC-ZDUSSCGKSA-N 0 1 321.515 4.411 10 0 DIAEMN Cc1nc([C@@H]2CCCN2Cc2cccc3cccnc32)cs1 ZINC000189822032 527051237 /nfs/dbraw/zinc/05/12/37/527051237.db2.gz OMVGLXVCVDXMDG-KRWDZBQOSA-N 0 1 309.438 4.337 10 0 DIAEMN Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1cccc(Cl)c1 ZINC000106206029 527662905 /nfs/dbraw/zinc/66/29/05/527662905.db2.gz NRKSDZRRXJICBY-MRXNPFEDSA-N 0 1 303.837 4.027 10 0 DIAEMN Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccccc1Cl ZINC000106211781 527663095 /nfs/dbraw/zinc/66/30/95/527663095.db2.gz WUTZQZJFTLBBPU-MRXNPFEDSA-N 0 1 303.837 4.027 10 0 DIAEMN CN1CC[C@H]2[C@@H](C1)c1cc(Cl)ccc1N2Cc1ccccc1 ZINC000536555932 563889570 /nfs/dbraw/zinc/88/95/70/563889570.db2.gz CSLZACPQIWUACW-HKUYNNGSSA-N 0 1 312.844 4.148 10 0 DIAEMN CN1CCC(=C2c3ncccc3CCc3cccc(Cl)c32)CC1 ZINC000077286470 563927694 /nfs/dbraw/zinc/92/76/94/563927694.db2.gz BYMDPRYKTDFAME-UHFFFAOYSA-N 0 1 324.855 4.361 10 0 in-vitro DIAEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1cnc2ccsc2c1 ZINC000172554493 1038410268 /nfs/dbraw/zinc/41/02/68/1038410268.db2.gz BHIVYNZOAUPIAO-IUODEOHRSA-N 0 1 310.422 4.471 10 0 DIAEMN Fc1ccc2c(c1)[C@@H](N[C@H]1CCOc3ccccc31)CCS2 ZINC000192737404 1044307815 /nfs/dbraw/zinc/30/78/15/1044307815.db2.gz BDFVTWUNHIMBSG-HOTGVXAUSA-N 0 1 315.413 4.476 10 0 DIAEMN C[C@H](N[C@H](c1ccccc1)[C@H]1CCCO1)c1ccc(Cl)nc1 ZINC000245647063 1046622778 /nfs/dbraw/zinc/62/27/78/1046622778.db2.gz ZTOGWWXPWZQMNB-FDQGKXFDSA-N 0 1 316.832 4.306 10 0 DIAEMN CC(C)(C)c1ncc(CN2CCC[C@H](c3nccs3)C2)s1 ZINC000092788854 1047538976 /nfs/dbraw/zinc/53/89/76/1047538976.db2.gz ZAVGPJFLQSGOLH-LBPRGKRZSA-N 0 1 321.515 4.277 10 0 DIAEMN