smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNCc1sc(-c2ccccc2Cl)nc1COC ZINC000082445293 178021677 /nfs/dbraw/zinc/02/16/77/178021677.db2.gz SGZDBOGGEQIKOJ-UHFFFAOYSA-N 0 3 282.796 3.329 10 0 CGAEHN CCCc1nc(-c2ccncc2)sc1CNC1CC1 ZINC000082427308 178002676 /nfs/dbraw/zinc/00/26/76/178002676.db2.gz RQCNVTAQKWDVRX-UHFFFAOYSA-N 0 3 273.405 3.410 10 0 CGAEHN CC(C)c1nc(N2CCCC[C@H]2C)sc1CN ZINC000082434800 178012043 /nfs/dbraw/zinc/01/20/43/178012043.db2.gz GODABHFSUFHLPM-SNVBAGLBSA-N 0 3 253.415 3.104 10 0 CGAEHN CN[C@@H]1CC2(CCCCC2)Oc2cc(OC)ccc21 ZINC000082509153 178075345 /nfs/dbraw/zinc/07/53/45/178075345.db2.gz XZIQMRSKJRERBO-CQSZACIVSA-N 0 3 261.365 3.441 10 0 CGAEHN COc1cc(C(C)C)c(OC)cc1CNC1CCC1 ZINC000096890166 185123657 /nfs/dbraw/zinc/12/36/57/185123657.db2.gz WJSUYMFVOPSCJN-UHFFFAOYSA-N 0 3 263.381 3.469 10 0 CGAEHN CC(C)N[C@H](CO)c1ccc(SC(C)C)cc1 ZINC000096891047 185124460 /nfs/dbraw/zinc/12/44/60/185124460.db2.gz VCDVMKOZNMAGDN-CQSZACIVSA-N 0 3 253.411 3.219 10 0 CGAEHN Cc1cccc(Cl)c1NC(=O)O[C@@H]1CCCN(C)C1 ZINC000002010846 344857454 /nfs/dbraw/zinc/85/74/54/344857454.db2.gz JWVJIHOQHASVCJ-LLVKDONJSA-N 0 3 282.771 3.291 10 0 CGAEHN CCC[C@@H](N)C(=O)Nc1ccc2oc(C(C)C)nc2c1 ZINC000037041370 344946812 /nfs/dbraw/zinc/94/68/12/344946812.db2.gz UONGBNRRRPDZSH-LLVKDONJSA-N 0 3 275.352 3.017 10 0 CGAEHN O[C@@H]1CCC[C@@H](NCc2nc(-c3ccccc3)cs2)C1 ZINC000061680890 345231163 /nfs/dbraw/zinc/23/11/63/345231163.db2.gz PJQVRJRPEYYPFC-ZIAGYGMSSA-N 0 3 288.416 3.203 10 0 CGAEHN Cc1cccc(C(=O)N[C@H](CC(C)C)CN(C)C)c1C ZINC000068223386 345346622 /nfs/dbraw/zinc/34/66/22/345346622.db2.gz LNXWNWKDSOGNNL-OAHLLOKOSA-N 0 3 276.424 3.010 10 0 CGAEHN CC(C)[C@@H](N)c1cc(F)c(Br)cc1F ZINC000070472571 345391446 /nfs/dbraw/zinc/39/14/46/345391446.db2.gz RCGDXYZHKGOPRM-SNVBAGLBSA-N 0 3 264.113 3.383 10 0 CGAEHN CC(C)CNC(=N)c1ccc(Br)s1 ZINC000070598088 345392697 /nfs/dbraw/zinc/39/26/97/345392697.db2.gz ZDGWICCSRLMFDQ-UHFFFAOYSA-N 0 3 261.188 3.082 10 0 CGAEHN Cn1ccc(CN[C@@H]2CCCC[C@@H]2C(F)(F)F)c1 ZINC000091008143 345799902 /nfs/dbraw/zinc/79/99/02/345799902.db2.gz HWYLYZZFJOVFOV-NWDGAFQWSA-N 0 3 260.303 3.236 10 0 CGAEHN CC[C@H]1C[C@H](N)c2ccc(Br)cc2O1 ZINC000130823337 346060902 /nfs/dbraw/zinc/06/09/02/346060902.db2.gz ZCHUWOXFUQRPSC-WPRPVWTQSA-N 0 3 256.143 3.010 10 0 CGAEHN CC[C@@H]1CCc2sc(Br)c(CN)c21 ZINC000132827322 346074446 /nfs/dbraw/zinc/07/44/46/346074446.db2.gz HWNUNECGDIHMGH-ZCFIWIBFSA-N 0 3 260.200 3.409 10 0 CGAEHN C[C@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCCCN1 ZINC000133060870 346074901 /nfs/dbraw/zinc/07/49/01/346074901.db2.gz WGLNUUDBXZFQRM-CYBMUJFWSA-N 0 3 286.297 3.176 10 0 CGAEHN CCCCC[C@@H](N)c1ccc(Br)cn1 ZINC000133132971 346075279 /nfs/dbraw/zinc/07/52/79/346075279.db2.gz FSYNDRNWZBTPOL-SNVBAGLBSA-N 0 3 257.175 3.424 10 0 CGAEHN CCCCC[C@H](N)c1ccc(Br)cn1 ZINC000133132752 346075848 /nfs/dbraw/zinc/07/58/48/346075848.db2.gz FSYNDRNWZBTPOL-JTQLQIEISA-N 0 3 257.175 3.424 10 0 CGAEHN N[C@H](c1c(Cl)cc([O-])cc1Cl)[C@H]([NH3+])c1ccccc1 ZINC000137376947 346093978 /nfs/dbraw/zinc/09/39/78/346093978.db2.gz VKFFVLQURYEYPA-ZIAGYGMSSA-N 0 3 297.185 3.399 10 0 CGAEHN Nc1cc2ncc(CN3CCCC3)cc2cc1Cl ZINC000139693408 346101766 /nfs/dbraw/zinc/10/17/66/346101766.db2.gz GBAFUDYEZGDYSS-UHFFFAOYSA-N 0 3 261.756 3.066 10 0 CGAEHN CC(C)(C)OC(=O)NC[C@@H](N)c1cccc2ccccc21 ZINC000141856157 346109235 /nfs/dbraw/zinc/10/92/35/346109235.db2.gz TVFGQBFXADIVOV-OAHLLOKOSA-N 0 3 286.375 3.364 10 0 CGAEHN CC[C@H](CC(=O)N1CC[C@H](N(C)C)C1)c1ccc(C)cc1 ZINC000158679034 346165663 /nfs/dbraw/zinc/16/56/63/346165663.db2.gz NTXVGYIGDGFIAG-WBVHZDCISA-N 0 3 288.435 3.041 10 0 CGAEHN CCCC(=O)N[C@@H]1CCCN(Cc2c(C)cccc2C)C1 ZINC000154574756 346149676 /nfs/dbraw/zinc/14/96/76/346149676.db2.gz BIVWPUJDBCLAIS-MRXNPFEDSA-N 0 3 288.435 3.184 10 0 CGAEHN CN(CC1CCN(C)CC1)C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000163877690 346181406 /nfs/dbraw/zinc/18/14/06/346181406.db2.gz OMNRJESZDLUODE-SJORKVTESA-N 0 3 292.467 3.003 10 0 CGAEHN COC(=O)[C@@H]1CCCN([C@H](C)c2cccc(Cl)c2)C1 ZINC000245401601 346353626 /nfs/dbraw/zinc/35/36/26/346353626.db2.gz FCJFWNTXRUUZMS-DGCLKSJQSA-N 0 3 281.783 3.286 10 0 CGAEHN Cc1ccc([C@@H]2NC(=N)O[C@@H]3c4ccccc4C[C@H]32)cc1 ZINC000256506451 346399662 /nfs/dbraw/zinc/39/96/62/346399662.db2.gz LXIZACHRBPHSME-YESZJQIVSA-N 0 3 278.355 3.295 10 0 CGAEHN CC(C)C[C@@H]([NH3+])c1cc([O-])ccc1Br ZINC000306597324 346455948 /nfs/dbraw/zinc/45/59/48/346455948.db2.gz ZNOPEFBGKBWQCF-LLVKDONJSA-N 0 3 258.159 3.201 10 0 CGAEHN C[C@H](N)[C@](C)(F)c1cscc1Br ZINC000307395035 346462273 /nfs/dbraw/zinc/46/22/73/346462273.db2.gz GCCZSTGIWISQBF-XNCJUZBTSA-N 0 3 252.152 3.043 10 0 CGAEHN Cc1cc2c(cn1)C1(CCN(Cc3ccccc3)CC1)OC2 ZINC000584649567 346704242 /nfs/dbraw/zinc/70/42/42/346704242.db2.gz BSMXHRJFSYBWLF-UHFFFAOYSA-N 0 3 294.398 3.412 10 0 CGAEHN CCN1CCc2ccccc2[C@@H]1c1cccc(CO)c1 ZINC000616588897 348838036 /nfs/dbraw/zinc/83/80/36/348838036.db2.gz UIPHQFQRSBXEOV-SFHVURJKSA-N 0 3 267.372 3.146 10 0 CGAEHN CCOC(=O)c1ccc([C@H]2CCN(C(C)C)CCO2)cc1 ZINC000616595469 348839486 /nfs/dbraw/zinc/83/94/86/348839486.db2.gz VWCBMUXBRHLGKT-MRXNPFEDSA-N 0 3 291.391 3.035 10 0 CGAEHN CN(C(=O)OC(C)(C)C)c1ccccc1[C@H]1CCN(C)C1 ZINC000616610657 348844853 /nfs/dbraw/zinc/84/48/53/348844853.db2.gz RRJGKEAJOVOIEJ-ZDUSSCGKSA-N 0 3 290.407 3.477 10 0 CGAEHN CC(C)N1CCCOC[C@H]1c1cncc2ccccc21 ZINC000616646089 348855951 /nfs/dbraw/zinc/85/59/51/348855951.db2.gz SOYGWPODOTVIQP-KRWDZBQOSA-N 0 3 270.376 3.407 10 0 CGAEHN c1ccc(CN2CCCO[C@@H](c3ccncc3)C2)cc1 ZINC000616650975 348856630 /nfs/dbraw/zinc/85/66/30/348856630.db2.gz HUHDIUUJWPLESN-QGZVFWFLSA-N 0 3 268.360 3.045 10 0 CGAEHN CC(C)N1CCc2ccccc2[C@@H]1c1cccnc1N ZINC000616678165 348864903 /nfs/dbraw/zinc/86/49/03/348864903.db2.gz ATOAEEARGHGSRH-MRXNPFEDSA-N 0 3 267.376 3.020 10 0 CGAEHN Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccsc1 ZINC000122816742 187053632 /nfs/dbraw/zinc/05/36/32/187053632.db2.gz OLHXJXBMXASTLM-AWEZNQCLSA-N 0 3 275.421 3.436 10 0 CGAEHN C[C@@H](COCc1ccccc1)N[C@@H](C)c1ccc(F)cn1 ZINC000271630838 191248986 /nfs/dbraw/zinc/24/89/86/191248986.db2.gz YLYAIROBJCFXQU-KBPBESRZSA-N 0 3 288.366 3.477 10 0 CGAEHN CC[C@@H](NCCn1cc(C)cn1)c1ccc(F)cc1 ZINC000154942492 188171718 /nfs/dbraw/zinc/17/17/18/188171718.db2.gz KCCILBSQHAPIRD-OAHLLOKOSA-N 0 3 261.344 3.072 10 0 CGAEHN CCC(=CC(=O)N[C@H](CN(C)C)c1ccccc1)CC ZINC000164647006 188626132 /nfs/dbraw/zinc/62/61/32/188626132.db2.gz VKNFFRAUPITPML-MRXNPFEDSA-N 0 3 274.408 3.152 10 0 CGAEHN CSc1ccc(NC(=O)[C@@H](CN)c2ccccc2)cc1 ZINC000061610710 137929662 /nfs/dbraw/zinc/92/96/62/137929662.db2.gz DWNNRVYFNWZLRS-HNNXBMFYSA-N 0 3 286.400 3.090 10 0 CGAEHN C[C@@H](NCC1CCC(C)CC1)c1nnc2ccccn21 ZINC000089575857 138343360 /nfs/dbraw/zinc/34/33/60/138343360.db2.gz GFSMZMCLUHXBEY-ROKHWSDSSA-N 0 3 272.396 3.206 10 0 CGAEHN CC(C)C[C@H](CN(C)C)NC(=O)[C@@H](C)c1ccccc1F ZINC000108991153 138361534 /nfs/dbraw/zinc/36/15/34/138361534.db2.gz CUGNSHBGMFTQMS-UONOGXRCSA-N 0 3 294.414 3.022 10 0 CGAEHN CCc1csc([C@@H]2CCCN(C[C@@H]3CCCCO3)C2)n1 ZINC000195382303 138490197 /nfs/dbraw/zinc/49/01/97/138490197.db2.gz NORHZVFDJQGYKO-HIFRSBDPSA-N 0 3 294.464 3.454 10 0 CGAEHN Cc1nccn1C[C@H]1CCCN1Cc1cc(F)ccc1F ZINC000178316466 189106411 /nfs/dbraw/zinc/10/64/11/189106411.db2.gz PSAZUUPCXQOCHL-OAHLLOKOSA-N 0 3 291.345 3.134 10 0 CGAEHN Cc1cccc2c(N(C)CCCn3ccnc3)ccnc12 ZINC000301688074 201139559 /nfs/dbraw/zinc/13/95/59/201139559.db2.gz IXVKHKPLKVMYHO-UHFFFAOYSA-N 0 3 280.375 3.266 10 0 CGAEHN CCc1cc(NCCCCn2cnnc2)c2ccccc2n1 ZINC000301809039 201210826 /nfs/dbraw/zinc/21/08/26/201210826.db2.gz WRZFJQQHZZRDRK-UHFFFAOYSA-N 0 3 295.390 3.281 10 0 CGAEHN Cc1cnc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)nc1 ZINC000451294900 240269500 /nfs/dbraw/zinc/26/95/00/240269500.db2.gz INGZKEYAJRTMTA-RYUDHWBXSA-N 0 3 287.329 3.386 10 0 CGAEHN C[n+]1ccccc1C=Cc1cc(Br)ccc1[O-] ZINC000004134393 368532497 /nfs/dbraw/zinc/53/24/97/368532497.db2.gz HINRDSPDQNCUCP-UHFFFAOYSA-O 0 3 291.168 3.150 10 0 CGAEHN Cc1ccc([C@@H](N)Cn2cnc3ccccc32)c(C)c1 ZINC000011849768 368596718 /nfs/dbraw/zinc/59/67/18/368596718.db2.gz XMGMRTLMCZVIHZ-HNNXBMFYSA-N 0 3 265.360 3.353 10 0 CGAEHN N[C@@H]1CN(Cc2cccc(Cl)c2)c2ccc(F)cc21 ZINC000019795838 368767551 /nfs/dbraw/zinc/76/75/51/368767551.db2.gz SPALTKAEMCAGEA-CQSZACIVSA-N 0 3 276.742 3.499 10 0 CGAEHN CN1Cc2c(N)cccc2[C@H](c2ccc(Cl)cc2)C1 ZINC000028220367 368881967 /nfs/dbraw/zinc/88/19/67/368881967.db2.gz VOZWXKYLVQXXCK-AWEZNQCLSA-N 0 3 272.779 3.500 10 0 CGAEHN Cc1occc1[C@@H](N)Cc1ccc2ccccc2n1 ZINC000034940419 368981778 /nfs/dbraw/zinc/98/17/78/368981778.db2.gz AJGMZXFRDPQGKJ-HNNXBMFYSA-N 0 3 252.317 3.379 10 0 CGAEHN CCCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000035018830 368990898 /nfs/dbraw/zinc/99/08/98/368990898.db2.gz WNZZCMRFMPQGJJ-LSDHHAIUSA-N 0 3 290.451 3.450 10 0 CGAEHN c1cc(-c2ccc(CNCc3ccsc3)cc2)n[nH]1 ZINC000040768463 369163109 /nfs/dbraw/zinc/16/31/09/369163109.db2.gz ZTCYOYMPNDIDCI-UHFFFAOYSA-N 0 3 269.373 3.428 10 0 CGAEHN C[C@H](N[C@H]1CC[C@@H](C)C[C@H]1C)c1nnc2n1CCCCC2 ZINC000068624243 369745188 /nfs/dbraw/zinc/74/51/88/369745188.db2.gz IOHZQAQUDSLPTD-KBXIAJHMSA-N 0 3 290.455 3.480 10 0 CGAEHN CC[C@@H](C)NCC(=O)Nc1ccc(C)c(Br)c1 ZINC000070136429 369781972 /nfs/dbraw/zinc/78/19/72/369781972.db2.gz XUYQTPIRVRCKDT-SNVBAGLBSA-N 0 3 299.212 3.084 10 0 CGAEHN CCC[C@@H]1C[C@@H]1N[C@@H](C)c1cccc(NC(C)=O)c1 ZINC000090175507 370055502 /nfs/dbraw/zinc/05/55/02/370055502.db2.gz UYZYVVBAODFFFY-PEYYIBSZSA-N 0 3 260.381 3.484 10 0 CGAEHN Cc1cc(CN2CC[C@@H](CNc3ccccn3)C2)ccc1F ZINC000092812637 370102781 /nfs/dbraw/zinc/10/27/81/370102781.db2.gz SHSOATYXIBOSFE-INIZCTEOSA-N 0 3 299.393 3.463 10 0 CGAEHN Cc1ccc(CN2C[C@H]3CCCCN3C[C@@H]2C)s1 ZINC000094434350 370168072 /nfs/dbraw/zinc/16/80/72/370168072.db2.gz HFTJZXCPLACTOY-GXTWGEPZSA-N 0 3 264.438 3.115 10 0 CGAEHN CC(C)Cc1ncc(CN2C[C@H]3CCCN3C[C@H]2C)s1 ZINC000093437742 370127711 /nfs/dbraw/zinc/12/77/11/370127711.db2.gz WCLUAVIKEYMXDG-ZIAGYGMSSA-N 0 3 293.480 3.010 10 0 CGAEHN CC(C)Oc1cccc(CN2CC[C@@H](c3cnn(C)c3)C2)c1 ZINC000116319400 370557095 /nfs/dbraw/zinc/55/70/95/370557095.db2.gz HEXHNPFTMOOACP-MRXNPFEDSA-N 0 3 299.418 3.197 10 0 CGAEHN Cc1ccc(-c2n[nH]cc2CN2CCS[C@@H](C)C2)cc1 ZINC000131306362 371096859 /nfs/dbraw/zinc/09/68/59/371096859.db2.gz RHQLCCUGRGPPDX-ZDUSSCGKSA-N 0 3 287.432 3.322 10 0 CGAEHN CCN1CCC[C@@H](N[C@@H](CC(C)C)c2ccccn2)C1 ZINC000133000971 371219181 /nfs/dbraw/zinc/21/91/81/371219181.db2.gz FZXRUXRDASYLOI-WBVHZDCISA-N 0 3 275.440 3.243 10 0 CGAEHN O[C@H]1CCCC[C@H]1CNCc1ccsc1Cl ZINC000336696680 213570163 /nfs/dbraw/zinc/57/01/63/213570163.db2.gz ZZNJLGMNDOZTCD-ONGXEEELSA-N 0 3 259.802 3.042 10 0 CGAEHN CCN1CCC[C@@H]1CN(C)C(=O)c1c(C)cc(C)cc1C ZINC000153555516 371774502 /nfs/dbraw/zinc/77/45/02/371774502.db2.gz IPJWFJPPVPFTIC-MRXNPFEDSA-N 0 3 288.435 3.168 10 0 CGAEHN Cc1c[nH]c(=S)n1[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000156395578 371977134 /nfs/dbraw/zinc/97/71/34/371977134.db2.gz MZMYTUBVPJBWAY-OAHLLOKOSA-N 0 3 287.432 3.317 10 0 CGAEHN C[C@@H]1CC[C@H](CC(=O)N[C@@H](CN(C)C)c2ccccc2)C1 ZINC000164646437 372528126 /nfs/dbraw/zinc/52/81/26/372528126.db2.gz WETXTERZBRWOCF-VYDXJSESSA-N 0 3 288.435 3.232 10 0 CGAEHN CC[C@@H](CC1CCCCC1)C(=O)N1CCN2CCC[C@@H]2C1 ZINC000172173274 372919064 /nfs/dbraw/zinc/91/90/64/372919064.db2.gz RHRWQZFBLMLCFS-DLBZAZTESA-N 0 3 292.467 3.290 10 0 CGAEHN CCN1CCC[C@@H]1CN(C)C(=O)c1cccc2ccccc21 ZINC000176966450 373645226 /nfs/dbraw/zinc/64/52/26/373645226.db2.gz WNVRWKRBYCZNFK-MRXNPFEDSA-N 0 3 296.414 3.396 10 0 CGAEHN CCN1CCC[C@H]1CN(C)C(=O)C[C@@H](C)CC(C)C ZINC000177023182 373648731 /nfs/dbraw/zinc/64/87/31/373648731.db2.gz IQLCKNSOICBXRS-GJZGRUSLSA-N 0 3 268.445 3.001 10 0 CGAEHN Cc1ccc([C@@H](C)N[C@H]2CCc3nc(C(C)C)nn3C2)cc1 ZINC000180642464 374030149 /nfs/dbraw/zinc/03/01/49/374030149.db2.gz VAJOYBZVQDZEAC-ZBFHGGJFSA-N 0 3 298.434 3.376 10 0 CGAEHN Cc1ccc(NC(=O)[C@]2(C)CCCCN2)cc1OC(F)F 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Cc1cc(C)cc(C(=O)Nc2cccc(CN)c2)c1 ZINC000021953706 171340708 /nfs/dbraw/zinc/34/07/08/171340708.db2.gz YFUXPFPCXLQFRT-UHFFFAOYSA-N 0 3 254.333 3.014 10 0 CGAEHN COc1ccccc1OC[C@H](N)c1ccccc1C ZINC000022565011 171392131 /nfs/dbraw/zinc/39/21/31/171392131.db2.gz HPQIGERYMQYDLI-AWEZNQCLSA-N 0 3 257.333 3.082 10 0 CGAEHN COc1ccc(C)cc1[C@H](N)COC1CCCCC1 ZINC000023068208 171408524 /nfs/dbraw/zinc/40/85/24/171408524.db2.gz PUFFBAJCMNHMOF-OAHLLOKOSA-N 0 3 263.381 3.353 10 0 CGAEHN CN[C@H](c1cccs1)c1ccc(CCOC)cc1 ZINC000035467423 172216120 /nfs/dbraw/zinc/21/61/20/172216120.db2.gz FFUXCOHQJLCBGS-HNNXBMFYSA-N 0 3 261.390 3.246 10 0 CGAEHN CN[C@@H](c1ccc(OC(C)C)cc1)c1cccnc1 ZINC000035498703 172232044 /nfs/dbraw/zinc/23/20/44/172232044.db2.gz OPVINBDDQWPVLI-INIZCTEOSA-N 0 3 256.349 3.178 10 0 CGAEHN CN[C@@H](c1cc2c(cc1Cl)OCCCO2)C1CC1 ZINC000035501158 172235029 /nfs/dbraw/zinc/23/50/29/172235029.db2.gz GDIGHLWIQMEBMZ-CQSZACIVSA-N 0 3 267.756 3.172 10 0 CGAEHN CCN[C@H](CC(C)C)c1cc(OC)ccc1OC ZINC000035541466 172249197 /nfs/dbraw/zinc/24/91/97/172249197.db2.gz SPPZZGJVQOHDRU-CQSZACIVSA-N 0 3 251.370 3.401 10 0 CGAEHN CCN[C@H](Cc1ncc[nH]1)c1ccc(Cl)cc1F ZINC000035570200 172265091 /nfs/dbraw/zinc/26/50/91/172265091.db2.gz QVQYXURNJUYFPE-GFCCVEGCSA-N 0 3 267.735 3.096 10 0 CGAEHN Nc1ccc2nc(CCSCc3ccco3)[nH]c2c1 ZINC000035659211 172335601 /nfs/dbraw/zinc/33/56/01/172335601.db2.gz BUHFWVUYFWUCJY-UHFFFAOYSA-N 0 3 273.361 3.214 10 0 CGAEHN COC(=O)C[C@H](C)NC(c1ccccc1)c1ccccc1 ZINC000035748918 172396837 /nfs/dbraw/zinc/39/68/37/172396837.db2.gz WZQWUVGZDYYLSK-AWEZNQCLSA-N 0 3 283.371 3.317 10 0 CGAEHN COC(=O)C[C@@H](C)NC(c1ccccc1)c1ccccc1 ZINC000035748920 172397076 /nfs/dbraw/zinc/39/70/76/172397076.db2.gz WZQWUVGZDYYLSK-CQSZACIVSA-N 0 3 283.371 3.317 10 0 CGAEHN COc1ccc([C@@H](N)c2cc3c(s2)CCC3)c(F)c1 ZINC000036766505 172685374 /nfs/dbraw/zinc/68/53/74/172685374.db2.gz OHQLHCRKGUXHHP-OAHLLOKOSA-N 0 3 277.364 3.433 10 0 CGAEHN COc1ccccc1[C@@H](C)N[C@@H]1CCCC[C@@H]1OC ZINC000037217610 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c1ccc2c(c1)[nH]c1c2CCN[C@H]1c1ccc2c(c1)CCO2 ZINC000036478785 369022784 /nfs/dbraw/zinc/02/27/84/369022784.db2.gz RQEHSDWWBXNMPR-SFHVURJKSA-N 0 3 290.366 3.338 10 0 CGAEHN COc1ccc([C@@H](N)c2cccnc2)c2ccccc12 ZINC000034973362 368985588 /nfs/dbraw/zinc/98/55/88/368985588.db2.gz NVNDDSNKLDUBCK-KRWDZBQOSA-N 0 3 264.328 3.292 10 0 CGAEHN COC(=O)CCN[C@H](C)c1ccc(CC(C)C)cc1 ZINC000037300726 369081765 /nfs/dbraw/zinc/08/17/65/369081765.db2.gz ZSOMVNIRQOEBES-CYBMUJFWSA-N 0 3 263.381 3.099 10 0 CGAEHN CCN1CCC[C@@H](N[C@@H](C)c2ccccc2OC(F)F)C1 ZINC000040502256 369158305 /nfs/dbraw/zinc/15/83/05/369158305.db2.gz VVIIAUQWNXFFON-QWHCGFSZSA-N 0 3 298.377 3.423 10 0 CGAEHN CCN1CCC[C@H](NCc2cc3ccccc3o2)C1 ZINC000040502469 369158394 /nfs/dbraw/zinc/15/83/94/369158394.db2.gz XNCUGHSAFSCMNM-AWEZNQCLSA-N 0 3 258.365 3.007 10 0 CGAEHN CCn1nc(C)c([C@H](C)NCCOCCC(C)C)c1C ZINC000045172902 369278046 /nfs/dbraw/zinc/27/80/46/369278046.db2.gz DORLNNOLRXPNCN-ZDUSSCGKSA-N 0 3 281.444 3.233 10 0 CGAEHN 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CGAEHN Cc1ccc(-c2n[nH]cc2CN2CCS[C@H](C)C2)cc1 ZINC000131306111 371096849 /nfs/dbraw/zinc/09/68/49/371096849.db2.gz RHQLCCUGRGPPDX-CYBMUJFWSA-N 0 3 287.432 3.322 10 0 CGAEHN C[C@@H]1OCC[C@@H]1NCc1cc(F)cc(C(F)(F)F)c1 ZINC000134242551 371315053 /nfs/dbraw/zinc/31/50/53/371315053.db2.gz JOUVUKRMKYCAIG-UFBFGSQYSA-N 0 3 277.261 3.112 10 0 CGAEHN CCCOc1ccc([C@H](C)N[C@H]2CCO[C@@H]2C)cc1 ZINC000135310841 371414106 /nfs/dbraw/zinc/41/41/06/371414106.db2.gz AIPYFKGJACYMNR-ZENOOKHLSA-N 0 3 263.381 3.303 10 0 CGAEHN Cc1cccc([C@H](C)NCC(=O)N2CCCCCC2)c1 ZINC000157338034 372015465 /nfs/dbraw/zinc/01/54/65/372015465.db2.gz KFHIXXHHNWNNPO-HNNXBMFYSA-N 0 3 274.408 3.048 10 0 CGAEHN CCCCCNC(=O)[C@H](C)N[C@H](C)c1cccc(C)c1 ZINC000157284307 372013509 /nfs/dbraw/zinc/01/35/09/372013509.db2.gz ZCQGKUXISANBIX-CABCVRRESA-N 0 3 276.424 3.341 10 0 CGAEHN CC[C@H](N[C@H]1CCS(=O)(=O)c2ccc(F)cc21)C(C)C ZINC000049127505 541875077 /nfs/dbraw/zinc/87/50/77/541875077.db2.gz ZIYKOAHTFFBPBS-KBPBESRZSA-N 0 3 299.411 3.068 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CC(C)C(=O)NCCN[C@H](c1ccccc1Cl)C(C)C ZINC000091264173 287107344 /nfs/dbraw/zinc/10/73/44/287107344.db2.gz SMWLDZUSLBQMMO-HNNXBMFYSA-N 0 3 296.842 3.399 10 0 CGAEHN Cc1cccc(NC[C@H]2CCN(Cc3ncccc3C)C2)n1 ZINC000093175153 165326618 /nfs/dbraw/zinc/32/66/18/165326618.db2.gz NNFSXOZMNVJNIW-MRXNPFEDSA-N 0 3 296.418 3.027 10 0 CGAEHN CNCc1ccccc1NC(=O)c1ccc(F)c(F)c1F ZINC000094184996 165347014 /nfs/dbraw/zinc/34/70/14/165347014.db2.gz FQGSYIHHBHRMRW-UHFFFAOYSA-N 0 3 294.276 3.076 10 0 CGAEHN CCC(=O)CCN1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000249003652 165785098 /nfs/dbraw/zinc/78/50/98/165785098.db2.gz IUFJMFLMRNNNBZ-NVXWUHKLSA-N 0 3 293.382 3.083 10 0 CGAEHN CC(C)CNCc1nccn1Cc1cccc(Cl)c1 ZINC000006687690 170226197 /nfs/dbraw/zinc/22/61/97/170226197.db2.gz PPOITNREFBULPZ-UHFFFAOYSA-N 0 3 277.799 3.330 10 0 CGAEHN Cc1ccc(C(=O)N[C@H](CN(C)C)c2ccccc2)cc1 ZINC000007816547 170304020 /nfs/dbraw/zinc/30/40/20/170304020.db2.gz RNBZUAMPBKEHGK-QGZVFWFLSA-N 0 3 282.387 3.028 10 0 CGAEHN COc1cccc(NC(=O)CNC2CCCCCCC2)c1 ZINC000008131044 170320230 /nfs/dbraw/zinc/32/02/30/170320230.db2.gz VQLAGPSXCYRBPU-UHFFFAOYSA-N 0 3 290.407 3.336 10 0 CGAEHN Cn1ccnc1NCc1ccc(Cl)c(Cl)c1 ZINC000008699316 170346337 /nfs/dbraw/zinc/34/63/37/170346337.db2.gz KBWCFNJSVGPOCJ-UHFFFAOYSA-N 0 3 256.136 3.339 10 0 CGAEHN Cc1cc(C)c([C@@H](N)COC[C@@H]2CCCCO2)c(C)c1 ZINC000019407068 170787707 /nfs/dbraw/zinc/78/77/07/170787707.db2.gz OOTUDNDMUZXBLD-HOTGVXAUSA-N 0 3 277.408 3.197 10 0 CGAEHN Cc1cccc([C@@H](N)c2ccc3c(c2)CCO3)c1C ZINC000019971031 170954578 /nfs/dbraw/zinc/95/45/78/170954578.db2.gz KQUKQZNCVSZBGT-KRWDZBQOSA-N 0 3 253.345 3.286 10 0 CGAEHN COc1ccccc1CN(C)[C@@H](CN)c1ccc(C)cc1 ZINC000020225558 171087891 /nfs/dbraw/zinc/08/78/91/171087891.db2.gz MGDIPZZTXIJOBG-KRWDZBQOSA-N 0 3 284.403 3.135 10 0 CGAEHN CN(CCc1ccccc1)[C@@H](CN)c1ccccc1F ZINC000020225632 171088021 /nfs/dbraw/zinc/08/80/21/171088021.db2.gz FSDWHOXRNJMNKZ-KRWDZBQOSA-N 0 3 272.367 3.000 10 0 CGAEHN NC[C@H](c1c(Cl)cccc1Cl)N1CCSCC1 ZINC000020257152 171111564 /nfs/dbraw/zinc/11/15/64/171111564.db2.gz QGIBKZWHHWIJOX-LLVKDONJSA-N 0 3 291.247 3.042 10 0 CGAEHN CCOC[C@@H](N)c1ccc2c(c1)Cc1ccccc1-2 ZINC000020262416 171119918 /nfs/dbraw/zinc/11/99/18/171119918.db2.gz DTEDIKFVMDBACH-QGZVFWFLSA-N 0 3 253.345 3.294 10 0 CGAEHN N[C@@H](Cc1ccccn1)c1cc(F)ccc1Br ZINC000020429180 171194574 /nfs/dbraw/zinc/19/45/74/171194574.db2.gz AINIDHUPZUPGGT-ZDUSSCGKSA-N 0 3 295.155 3.226 10 0 CGAEHN Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1CN ZINC000020469871 171211739 /nfs/dbraw/zinc/21/17/39/171211739.db2.gz CQMLZMGBHCWVPD-UHFFFAOYSA-N 0 3 286.162 3.286 10 0 CGAEHN C[C@H](N)c1cc(F)ccc1OCC(F)(F)C(F)F ZINC000020518292 171233131 /nfs/dbraw/zinc/23/31/31/171233131.db2.gz MHGDUBBQJNJZMK-LURJTMIESA-N 0 3 269.213 3.125 10 0 CGAEHN Cc1ccc(COc2cccc(CNCCN(C)C)c2)cc1 ZINC000020874511 171277099 /nfs/dbraw/zinc/27/70/99/171277099.db2.gz WEJNFNZZTFWZKN-UHFFFAOYSA-N 0 3 298.430 3.225 10 0 CGAEHN N[C@H](Cc1nc(-c2cccs2)no1)c1ccccc1 ZINC000021515475 171311798 /nfs/dbraw/zinc/31/17/98/171311798.db2.gz OJSYWDQYSMVLJI-LLVKDONJSA-N 0 3 271.345 3.041 10 0 CGAEHN NCc1ccccc1Oc1ccc2ccccc2n1 ZINC000022144747 171356155 /nfs/dbraw/zinc/35/61/55/171356155.db2.gz OPJBMCBNQIJOFB-UHFFFAOYSA-N 0 3 250.301 3.486 10 0 CGAEHN NC[C@@H](c1cccc(C(F)(F)F)c1)N1CCCCC1 ZINC000022220553 171377610 /nfs/dbraw/zinc/37/76/10/171377610.db2.gz MEYNDOTTZUHWFL-ZDUSSCGKSA-N 0 3 272.314 3.191 10 0 CGAEHN COc1cccc([C@H](N)COc2ccc(C)c(C)c2)c1 ZINC000022563954 171391169 /nfs/dbraw/zinc/39/11/69/171391169.db2.gz JUGGKMAMAGXGJF-QGZVFWFLSA-N 0 3 271.360 3.391 10 0 CGAEHN COc1ccc(O[C@@H](C)[C@H](N)c2ccc(OC)cc2)cc1 ZINC000023069408 171409321 /nfs/dbraw/zinc/40/93/21/171409321.db2.gz VZFZBIJEPYNGJJ-SJCJKPOMSA-N 0 3 287.359 3.171 10 0 CGAEHN CCC[C@@H](N[C@@H](C)C(=O)N(CC)CC)c1ccccc1 ZINC000035224748 172069396 /nfs/dbraw/zinc/06/93/96/172069396.db2.gz RNFLXZPDRSNLOW-GOEBONIOSA-N 0 3 276.424 3.374 10 0 CGAEHN Fc1cccc([C@@H]2CNC[C@H](c3ccccc3)O2)c1 ZINC000035285297 172103800 /nfs/dbraw/zinc/10/38/00/172103800.db2.gz MLSCMMALTGXXRQ-CVEARBPZSA-N 0 3 257.308 3.228 10 0 CGAEHN CN[C@H](C)c1cc(Cl)cc(Br)c1OC ZINC000035458140 172207662 /nfs/dbraw/zinc/20/76/62/172207662.db2.gz FOEFEPQGFFHPLS-ZCFIWIBFSA-N 0 3 278.577 3.392 10 0 CGAEHN CN[C@H](c1cccs1)c1ccc2c(c1)C[C@H](C)O2 ZINC000035504469 172238248 /nfs/dbraw/zinc/23/82/48/172238248.db2.gz XUBWOLSZVZMRAS-BONVTDFDSA-N 0 3 259.374 3.380 10 0 CGAEHN CN[C@@H](c1ccccc1)c1ccc2c(c1)C[C@@H](C)O2 ZINC000035504587 172238322 /nfs/dbraw/zinc/23/83/22/172238322.db2.gz XNNYUJNSCASZDT-PXAZEXFGSA-N 0 3 253.345 3.319 10 0 CGAEHN CN[C@H](c1cccs1)c1ccc(OC)c(F)c1 ZINC000035507495 172240061 /nfs/dbraw/zinc/24/00/61/172240061.db2.gz GEMOFEHZTWQYPB-ZDUSSCGKSA-N 0 3 251.326 3.205 10 0 CGAEHN CCN[C@@H](CC(C)C)c1cc(OC)ccc1OC ZINC000035541465 172248957 /nfs/dbraw/zinc/24/89/57/172248957.db2.gz SPPZZGJVQOHDRU-AWEZNQCLSA-N 0 3 251.370 3.401 10 0 CGAEHN CCN[C@@H](c1cccs1)c1ccc2c(c1)OCCO2 ZINC000035544957 172252532 /nfs/dbraw/zinc/25/25/32/172252532.db2.gz MDWYUDXDEWRDNS-OAHLLOKOSA-N 0 3 275.373 3.218 10 0 CGAEHN CCCN[C@H](Cc1ncc[nH]1)c1ccc(Cl)cc1F ZINC000035586496 172286021 /nfs/dbraw/zinc/28/60/21/172286021.db2.gz ANGGTMREPLJSFZ-CYBMUJFWSA-N 0 3 281.762 3.486 10 0 CGAEHN Brc1ccc2oc([C@H]3CNCCCO3)cc2c1 ZINC000035598734 172287963 /nfs/dbraw/zinc/28/79/63/172287963.db2.gz RISMHZKWRIZOJD-CYBMUJFWSA-N 0 3 296.164 3.246 10 0 CGAEHN CCOCCOc1c(Cl)cc(Cl)cc1CNC ZINC000035661979 172340237 /nfs/dbraw/zinc/34/02/37/172340237.db2.gz ZPKCQILTTZKBNZ-UHFFFAOYSA-N 0 3 278.179 3.128 10 0 CGAEHN NCc1ccc(Oc2ccccc2Br)nc1 ZINC000035719779 172374432 /nfs/dbraw/zinc/37/44/32/172374432.db2.gz CDCZGKCTSGALTQ-UHFFFAOYSA-N 0 3 279.137 3.095 10 0 CGAEHN CCc1ccc(-n2c(N)nc3cc(C)ccc32)cc1 ZINC000036899444 172789551 /nfs/dbraw/zinc/78/95/51/172789551.db2.gz VARZRPVQIPMHCV-UHFFFAOYSA-N 0 3 251.333 3.479 10 0 CGAEHN N[C@H](c1cnn(-c2ccccc2)c1)c1ccc(F)cc1 ZINC000037308969 173112095 /nfs/dbraw/zinc/11/20/95/173112095.db2.gz YDXDJPBVYLCUHD-INIZCTEOSA-N 0 3 267.307 3.060 10 0 CGAEHN CSCC[C@H](N)c1nc2cc(C)ccc2n1C1CC1 ZINC000037438700 173209517 /nfs/dbraw/zinc/20/95/17/173209517.db2.gz JMMLBAICMFCFOX-LBPRGKRZSA-N 0 3 275.421 3.433 10 0 CGAEHN CC[C@@H](C)[C@H](N)c1nc2cc(Cl)ccc2n1C ZINC000037440277 173210352 /nfs/dbraw/zinc/21/03/52/173210352.db2.gz YRROOHRCFIEEFW-PELKAZGASA-N 0 3 251.761 3.273 10 0 CGAEHN CN[C@H](Cc1ccccc1Br)c1ccccn1 ZINC000037534456 173254227 /nfs/dbraw/zinc/25/42/27/173254227.db2.gz FRHANMLUJSGGKP-CQSZACIVSA-N 0 3 291.192 3.347 10 0 CGAEHN CN[C@H](Cc1ccccc1OC)c1cc(C)oc1C ZINC000038135003 174132224 /nfs/dbraw/zinc/13/22/24/174132224.db2.gz GPGNPZHVRTZCDQ-OAHLLOKOSA-N 0 3 259.349 3.408 10 0 CGAEHN COCCCn1c2ccccc2nc1[C@H](N)CC(C)C ZINC000040163872 174196756 /nfs/dbraw/zinc/19/67/56/174196756.db2.gz FLQSKBOFLFKQLR-CYBMUJFWSA-N 0 3 275.396 3.119 10 0 CGAEHN COc1ccc([C@@H](O)CN2[C@@H](C)CCC[C@@H]2C)c(OC)c1 ZINC000044121557 175142622 /nfs/dbraw/zinc/14/26/22/175142622.db2.gz SQUHNHLAWRWHOC-XEZPLFJOSA-N 0 3 293.407 3.000 10 0 CGAEHN C[C@@H](Oc1cc(F)ccc1F)[C@@H](N)c1ccccc1 ZINC000071167662 176049651 /nfs/dbraw/zinc/04/96/51/176049651.db2.gz JBMJGTORQAQZTN-MEBBXXQBSA-N 0 3 263.287 3.432 10 0 CGAEHN CCOC(=O)CCCCCN[C@H](C)c1ccc(C)o1 ZINC000071293671 176111720 /nfs/dbraw/zinc/11/17/20/176111720.db2.gz KYJAFZPWBFPQFR-CYBMUJFWSA-N 0 3 267.369 3.362 10 0 CGAEHN C[C@@H](Cc1ccc(F)cc1)NC1=NC[C@H](C2CC2)S1 ZINC000071308102 176116168 /nfs/dbraw/zinc/11/61/68/176116168.db2.gz XTRIULMLZHPRIY-IINYFYTJSA-N 0 3 278.396 3.228 10 0 CGAEHN Fc1ccc(CNC2=NC[C@H](C3CC3)S2)cc1Cl ZINC000071308014 176116303 /nfs/dbraw/zinc/11/63/03/176116303.db2.gz WESMDYSMSAPERQ-GFCCVEGCSA-N 0 3 284.787 3.450 10 0 CGAEHN CCOc1cc(C)c([C@H](CO)NC(C)C)cc1Cl ZINC000071611256 176231753 /nfs/dbraw/zinc/23/17/53/176231753.db2.gz XPZXCQSFFDWMOM-ZDUSSCGKSA-N 0 3 271.788 3.079 10 0 CGAEHN CC(C)COc1ccc([C@@H](C)NC2CSC2)cc1 ZINC000679840814 543664100 /nfs/dbraw/zinc/66/41/00/543664100.db2.gz NNOVNHXBUABVNR-GFCCVEGCSA-N 0 3 265.422 3.487 10 0 CGAEHN C[C@@H](NC1CC(CO)C1)c1cc(Cl)ccc1Cl ZINC000658350125 418945504 /nfs/dbraw/zinc/94/55/04/418945504.db2.gz BLAUJYQMYVZNRT-FKTRJACZSA-N 0 3 274.191 3.415 10 0 CGAEHN C[C@H](NC1CC(CO)C1)c1ccc(Cl)cc1Cl ZINC000658351151 418946422 /nfs/dbraw/zinc/94/64/22/418946422.db2.gz KMEZNIDIGLTAAT-SILCLGDVSA-N 0 3 274.191 3.415 10 0 CGAEHN CC[C@@H]1C[C@@H](N[C@H]2CC(C)(C)Oc3ccccc32)CO1 ZINC000657399137 419270049 /nfs/dbraw/zinc/27/00/49/419270049.db2.gz ONGHCHCAKWBHFR-NFAWXSAZSA-N 0 3 275.392 3.446 10 0 CGAEHN CO[C@@H](CN[C@H]1CCOc2ccccc21)C1CCCC1 ZINC000658313565 419754142 /nfs/dbraw/zinc/75/41/42/419754142.db2.gz DMSGAOSEPUOZNK-RDJZCZTQSA-N 0 3 275.392 3.305 10 0 CGAEHN C[C@H](CCN[C@H](C)c1ccoc1)NC(=O)OC(C)(C)C ZINC000180518915 260104337 /nfs/dbraw/zinc/10/43/37/260104337.db2.gz VLKZUCQKUHOVMQ-VXGBXAGGSA-N 0 3 282.384 3.234 10 0 CGAEHN CCCC[C@@H]1CCC[C@@H]1NCc1nnc(C)n1CC ZINC000191829734 270076377 /nfs/dbraw/zinc/07/63/77/270076377.db2.gz FAICYERYJPNACX-KGLIPLIRSA-N 0 3 264.417 3.055 10 0 CGAEHN C[C@@H]1CC(CNCc2ccncc2Cl)C[C@@H](C)O1 ZINC000527703970 270132539 /nfs/dbraw/zinc/13/25/39/270132539.db2.gz SGAADPGNIIFNLL-GHMZBOCLSA-N 0 3 268.788 3.028 10 0 CGAEHN CNCc1ccccc1NC(=O)c1cc(C)cc(C)c1 ZINC000036280519 273969007 /nfs/dbraw/zinc/96/90/07/273969007.db2.gz GJVGWUVXUVTBCF-UHFFFAOYSA-N 0 3 268.360 3.275 10 0 CGAEHN CC[C@H](C(=O)N[C@H]1CC[C@@H](C)c2ccccc21)N(C)C ZINC000246577455 287712345 /nfs/dbraw/zinc/71/23/45/287712345.db2.gz NEBSOAJXBKFSGD-UHOFOFEASA-N 0 3 274.408 3.081 10 0 CGAEHN C[C@H](N[C@@H]1Cc2ccccc2[C@@H]1O)c1ccccc1N(C)C ZINC000179413221 274524026 /nfs/dbraw/zinc/52/40/26/274524026.db2.gz HMQCTTIAUBUASD-IRWQIABSSA-N 0 3 296.414 3.062 10 0 CGAEHN COC1(CN[C@@H]2CCOc3ccccc32)CCCCC1 ZINC000319655835 277469279 /nfs/dbraw/zinc/46/92/79/277469279.db2.gz OCADRJTWPBMPNF-OAHLLOKOSA-N 0 3 275.392 3.449 10 0 CGAEHN CC1CCN(CCN2CCCC[C@H]2c2nccs2)CC1 ZINC000153654078 278541307 /nfs/dbraw/zinc/54/13/07/278541307.db2.gz 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CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CC(C)(C)C[C@@H]1C ZINC000192947620 375806100 /nfs/dbraw/zinc/80/61/00/375806100.db2.gz SWKVENIPPITWMB-AVGNSLFASA-N 0 3 276.428 3.090 10 0 CGAEHN OCCCCNC1c2ccccc2CCc2ccccc21 ZINC000194225887 375972964 /nfs/dbraw/zinc/97/29/64/375972964.db2.gz JAQGDIVSMGJTHQ-UHFFFAOYSA-N 0 3 281.399 3.237 10 0 CGAEHN CCc1nc2n(n1)CCC[C@@H]2NC[C@H](C)c1ccccc1 ZINC000194516636 376012678 /nfs/dbraw/zinc/01/26/78/376012678.db2.gz WFNIUILNIPRTTP-ZFWWWQNUSA-N 0 3 284.407 3.069 10 0 CGAEHN CCN1CCC[C@H](NC(=O)Nc2cccc(C(C)C)c2)C1 ZINC000194325134 375983879 /nfs/dbraw/zinc/98/38/79/375983879.db2.gz ILKOHQIFAKCYIA-INIZCTEOSA-N 0 3 289.423 3.416 10 0 CGAEHN CCn1nc(C)c([C@H](C)NCC2(OC)CCCC2)c1C ZINC000336828795 375988800 /nfs/dbraw/zinc/98/88/00/375988800.db2.gz ANFDXBMNTPLGNX-LBPRGKRZSA-N 0 3 279.428 3.130 10 0 CGAEHN C[C@H](c1ccc(F)cc1)N1CCC(c2cc[nH]n2)CC1 ZINC000195505688 376107088 /nfs/dbraw/zinc/10/70/88/376107088.db2.gz KKBKCLYBBSVJHB-GFCCVEGCSA-N 0 3 273.355 3.489 10 0 CGAEHN COC(=O)c1ccc([C@@H](C)NC2(C3CCC3)CCC2)o1 ZINC000459781182 284568909 /nfs/dbraw/zinc/56/89/09/284568909.db2.gz WITQBXUMLCJFKK-LLVKDONJSA-N 0 3 277.364 3.440 10 0 CGAEHN C[C@]1(CN[C@@H]2CCOc3ccccc32)CCCS1 ZINC000134032030 542080856 /nfs/dbraw/zinc/08/08/56/542080856.db2.gz HVKDYIRCTRNFEG-UKRRQHHQSA-N 0 3 263.406 3.386 10 0 CGAEHN Cc1cccc(C2CC(N[C@@H](C)c3cn[nH]c3)C2)c1 ZINC000230390843 376510587 /nfs/dbraw/zinc/51/05/87/376510587.db2.gz ATLLJMVMPROIIW-YGONEPDPSA-N 0 3 255.365 3.315 10 0 CGAEHN C[C@H]1CC(CNCc2ccc(F)cc2F)C[C@H](C)O1 ZINC000545253487 376805119 /nfs/dbraw/zinc/80/51/19/376805119.db2.gz ITEPQYVOSNWJKK-QWRGUYRKSA-N 0 3 269.335 3.258 10 0 CGAEHN C[C@@H](NCC(=O)N1[C@H](C)CCC[C@@H]1C)c1cccs1 ZINC000245528517 376842236 /nfs/dbraw/zinc/84/22/36/376842236.db2.gz QQWNDXQWGVGKNK-FRRDWIJNSA-N 0 3 280.437 3.188 10 0 CGAEHN CCn1cc(CN2C[C@H](c3ccc(F)cc3)C[C@H]2C)cn1 ZINC000245710842 376887166 /nfs/dbraw/zinc/88/71/66/376887166.db2.gz FYHBYZOEINLJOO-CZUORRHYSA-N 0 3 287.382 3.420 10 0 CGAEHN CCOc1ccc(CN2CC[C@@H](C)[C@@H](n3ccnc3)C2)cc1 ZINC000245723344 376890553 /nfs/dbraw/zinc/89/05/53/376890553.db2.gz UYYZNJFEPUWDCP-QAPCUYQASA-N 0 3 299.418 3.365 10 0 CGAEHN O[C@H](CN1CCS[C@H]2CCCC[C@H]21)c1ccc(F)cc1 ZINC000246174379 376983508 /nfs/dbraw/zinc/98/35/08/376983508.db2.gz SIIHSIFPSPZPEX-OAGGEKHMSA-N 0 3 295.423 3.219 10 0 CGAEHN C[C@H]1CCN(Cc2nc(N)c3ccccc3n2)C[C@@H](C)C1 ZINC000246895979 377114009 /nfs/dbraw/zinc/11/40/09/377114009.db2.gz XLZHAINXRPLUGU-STQMWFEESA-N 0 3 284.407 3.080 10 0 CGAEHN CC(C)N1C[C@@H](C)[C@@H](NC(=O)[C@H](C)CC2CCCC2)C1 ZINC000247370130 377198605 /nfs/dbraw/zinc/19/86/05/377198605.db2.gz PCXHQQQIRXYFLZ-FMKPAKJESA-N 0 3 280.456 3.048 10 0 CGAEHN O[C@@H](CN1CCC[C@H]1c1ccco1)c1ccccc1F ZINC000247538032 377218721 /nfs/dbraw/zinc/21/87/21/377218721.db2.gz QJNNQNAVEVYBKU-GJZGRUSLSA-N 0 3 275.323 3.289 10 0 CGAEHN CC(C)c1nnc(CN2[C@H](C)C[C@@H]3CCCC[C@H]32)n1C ZINC000247578541 377226659 /nfs/dbraw/zinc/22/66/59/377226659.db2.gz SNZDVHGCWYKBNQ-HZSPNIEDSA-N 0 3 276.428 3.092 10 0 CGAEHN CC(C(=O)N[C@@H]1CCN(C)[C@H]1c1ccccc1)=C1CCCC1 ZINC000248070342 377263422 /nfs/dbraw/zinc/26/34/22/377263422.db2.gz QHBHUMFBWWQKJW-MSOLQXFVSA-N 0 3 298.430 3.439 10 0 CGAEHN CC(C)[C@@H](N[C@H](C)C[S@@](C)=O)c1ccccc1Cl ZINC000248442357 377318770 /nfs/dbraw/zinc/31/87/70/377318770.db2.gz AMLHTUOTLJKXTH-YRILPIOLSA-N 0 3 287.856 3.394 10 0 CGAEHN Cc1cc(CN2CCN3CCCC[C@H]3C2)c2ccccc2n1 ZINC000248359057 377294763 /nfs/dbraw/zinc/29/47/63/377294763.db2.gz RNAPLJVAYIFYQL-KRWDZBQOSA-N 0 3 295.430 3.213 10 0 CGAEHN C[C@@H]1C[C@H](C(=O)N(C)[C@@H]2CCN(C)[C@@H](C)C2)CC(C)(C)C1 ZINC000248597067 377359704 /nfs/dbraw/zinc/35/97/04/377359704.db2.gz TVUPPRXYLRHATQ-FXUDXRNXSA-N 0 3 294.483 3.390 10 0 CGAEHN CCCCOC[C@H](O)CN1CCc2sccc2[C@H]1CC ZINC000248661578 377377569 /nfs/dbraw/zinc/37/75/69/377377569.db2.gz XISCRRKHRVYQBY-UKRRQHHQSA-N 0 3 297.464 3.235 10 0 CGAEHN O[C@@H](CN1CCC[C@@H](c2nccs2)C1)c1ccccc1 ZINC000249853929 377537036 /nfs/dbraw/zinc/53/70/36/377537036.db2.gz CRHUUPLHKRCTPV-CABCVRRESA-N 0 3 288.416 3.056 10 0 CGAEHN Cc1ccccc1[C@@H](C)N1CCN2CCCC[C@H]2C1 ZINC000251157214 377574543 /nfs/dbraw/zinc/57/45/43/377574543.db2.gz KDMCMMOVDJDUSH-CVEARBPZSA-N 0 3 258.409 3.226 10 0 CGAEHN Cc1ccccc1[C@H](C)NCC(=O)N(CC(C)C)C1CC1 ZINC000181545434 542219125 /nfs/dbraw/zinc/21/91/25/542219125.db2.gz VYCAFOKNRNFOIZ-HNNXBMFYSA-N 0 3 288.435 3.293 10 0 CGAEHN C[C@@H]1C[C@](N)(c2cscc2Br)CS1 ZINC000575573095 377919049 /nfs/dbraw/zinc/91/90/49/377919049.db2.gz SPFXYIZOSGIQMA-HZGVNTEJSA-N 0 3 278.240 3.190 10 0 CGAEHN COc1ccc(Br)cc1[C@H](N)CC(F)F ZINC000575437716 377910133 /nfs/dbraw/zinc/91/01/33/377910133.db2.gz PWNRBGYLAKJAFT-MRVPVSSYSA-N 0 3 280.112 3.113 10 0 CGAEHN C[C@@H](COCc1ccccc1)N[C@@H](C)c1cncs1 ZINC000268889903 378144320 /nfs/dbraw/zinc/14/43/20/378144320.db2.gz ACBZZCUMYZGFMR-STQMWFEESA-N 0 3 276.405 3.399 10 0 CGAEHN COc1cc(CN[C@H]2CCC[C@H](C(F)(F)F)C2)sn1 ZINC000399140548 379934358 /nfs/dbraw/zinc/93/43/58/379934358.db2.gz ZQOWMNFBKUYXFK-IUCAKERBSA-N 0 3 294.342 3.362 10 0 CGAEHN c1cc(-c2noc(CN3CCC[C@H]4CCCC[C@H]43)n2)co1 ZINC000408005117 379989824 /nfs/dbraw/zinc/98/98/24/379989824.db2.gz QLPVDBPDNUWTST-TZMCWYRMSA-N 0 3 287.363 3.484 10 0 CGAEHN CCC(=O)CCN1CCC[C@@H](c2nc(CC)cs2)C1 ZINC000190206586 130073240 /nfs/dbraw/zinc/07/32/40/130073240.db2.gz ASHRGQROIXAGPH-GFCCVEGCSA-N 0 3 280.437 3.254 10 0 CGAEHN CCc1nc(CN2C[C@H]3CCCCN3C[C@H]2CC)cs1 ZINC000380853050 542596401 /nfs/dbraw/zinc/59/64/01/542596401.db2.gz UAGJCBHMXYZKCW-HUUCEWRRSA-N 0 3 293.480 3.154 10 0 CGAEHN CCN1CC[C@H](N[C@H]2CCSc3c(F)cccc32)C1 ZINC000389500868 542608361 /nfs/dbraw/zinc/60/83/61/542608361.db2.gz BZAAIPIKZYPCST-FZMZJTMJSA-N 0 3 280.412 3.046 10 0 CGAEHN Cc1cnn(CCN[C@@H](C)c2csc(Cl)c2)c1 ZINC000191348242 130223376 /nfs/dbraw/zinc/22/33/76/130223376.db2.gz VDGLNWAOMGSMJT-JTQLQIEISA-N 0 3 269.801 3.257 10 0 CGAEHN CCn1c2ccccc2nc1[C@H](C)N[C@@H](C)CCOC ZINC000090036565 392228640 /nfs/dbraw/zinc/22/86/40/392228640.db2.gz QCHZTWPODGRGBQ-STQMWFEESA-N 0 3 275.396 3.132 10 0 CGAEHN Cc1cnn(C)c1CN[C@H]1CC[C@H](C)c2ccccc21 ZINC000286651405 392385864 /nfs/dbraw/zinc/38/58/64/392385864.db2.gz UEQWPKANQGMVNE-LRDDRELGSA-N 0 3 269.392 3.457 10 0 CGAEHN CC[C@H](COC)N[C@H]1CC(C)(C)Oc2ccccc21 ZINC000128970007 392450196 /nfs/dbraw/zinc/45/01/96/392450196.db2.gz OGBFSIFTFOXZRE-OCCSQVGLSA-N 0 3 263.381 3.303 10 0 CGAEHN CC1(C)C[C@@H]1c1csc(Br)c1CN ZINC000307163518 392647854 /nfs/dbraw/zinc/64/78/54/392647854.db2.gz IUUHPNKHBALTMF-MRVPVSSYSA-N 0 3 260.200 3.483 10 0 CGAEHN N[C@@H](Cc1ccsc1Br)c1cncs1 ZINC000307538594 392652783 /nfs/dbraw/zinc/65/27/83/392652783.db2.gz SBRYOVXONMHWHJ-ZETCQYMHSA-N 0 3 289.223 3.210 10 0 CGAEHN CCn1c2ccccc2nc1[C@H](C)N[C@H]1CCSC1 ZINC000180991456 392717740 /nfs/dbraw/zinc/71/77/40/392717740.db2.gz WKEROKBIUBJFGJ-RYUDHWBXSA-N 0 3 275.421 3.212 10 0 CGAEHN FC1(F)CCCC[C@H]1CN1CCN(C2CCCC2)CC1 ZINC000336189974 392840434 /nfs/dbraw/zinc/84/04/34/392840434.db2.gz ZRLMFQLFPSSIAO-AWEZNQCLSA-N 0 3 286.410 3.372 10 0 CGAEHN CC(C)c1nnc(CN2CCC[C@H]2C2CCCCC2)n1C ZINC000195092581 392956296 /nfs/dbraw/zinc/95/62/96/392956296.db2.gz VNJQMQUJZNKZNT-HNNXBMFYSA-N 0 3 290.455 3.483 10 0 CGAEHN Cc1cc(CN[C@@H](C)COCc2ccccc2)sn1 ZINC000404468133 392965672 /nfs/dbraw/zinc/96/56/72/392965672.db2.gz YPNSWEDYISEDOW-ZDUSSCGKSA-N 0 3 276.405 3.146 10 0 CGAEHN CCC1(NCc2csc(COC)n2)CCCCC1 ZINC000648757146 393238642 /nfs/dbraw/zinc/23/86/42/393238642.db2.gz FRKVMCXYERAFKZ-UHFFFAOYSA-N 0 3 268.426 3.492 10 0 CGAEHN C[C@@H](N[C@H](C)C12CC3CC(CC(C3)C1)C2)c1nncn1C ZINC000037017445 287062678 /nfs/dbraw/zinc/06/26/78/287062678.db2.gz SSYYIHUUKQCQRA-INOYMQOOSA-N 0 3 288.439 3.071 10 0 CGAEHN CC(C)[C@H](C)N[C@@H](C)c1nnc(-c2ccccc2)o1 ZINC000078595391 165136842 /nfs/dbraw/zinc/13/68/42/165136842.db2.gz IFZUAGVIGBVSIK-RYUDHWBXSA-N 0 3 259.353 3.432 10 0 CGAEHN Cc1ccc([C@H](C)N[C@@H](C)[C@@H]2CCCO2)cc1F ZINC000094836832 165392624 /nfs/dbraw/zinc/39/26/24/165392624.db2.gz VPWBIJGPCCFIJW-HUBLWGQQSA-N 0 3 251.345 3.352 10 0 CGAEHN CNCc1cccc(NC(=O)c2ccc(C)cc2F)c1 ZINC000094918973 165395996 /nfs/dbraw/zinc/39/59/96/165395996.db2.gz KKRASFOMBIEOFR-UHFFFAOYSA-N 0 3 272.323 3.106 10 0 CGAEHN CC(C)C[C@H](CN(C)C)NC(=O)N([C@@H](C)C(C)C)C1CC1 ZINC000121654776 287201895 /nfs/dbraw/zinc/20/18/95/287201895.db2.gz IGNHEQBPWUDGOW-LSDHHAIUSA-N 0 3 297.487 3.181 10 0 CGAEHN COc1ccc(CN)c(OCc2cccc(Cl)c2)c1 ZINC000011829908 170445256 /nfs/dbraw/zinc/44/52/56/170445256.db2.gz FCIDMNMTRYDCOF-UHFFFAOYSA-N 0 3 277.751 3.386 10 0 CGAEHN CC(C)(C)c1ccc([C@H](N)CN2CCCCCC2=O)cc1 ZINC000019399126 170784417 /nfs/dbraw/zinc/78/44/17/170784417.db2.gz DLCUVNRYPDBMJB-MRXNPFEDSA-N 0 3 288.435 3.387 10 0 CGAEHN C[C@H]1C[C@@H]1c1ccc(CNCCCOC[C@@H]2CCCO2)o1 ZINC000020146605 171033048 /nfs/dbraw/zinc/03/30/48/171033048.db2.gz CAKLQPAIHVOFBV-BPUTZDHNSA-N 0 3 293.407 3.078 10 0 CGAEHN C[C@H](N[C@@H](C)c1cccc(-n2cnnn2)c1)c1cccs1 ZINC000020148407 171036106 /nfs/dbraw/zinc/03/61/06/171036106.db2.gz KDGHKNRYMVWRHA-RYUDHWBXSA-N 0 3 299.403 3.136 10 0 CGAEHN CN(Cc1cccc(F)c1)[C@H](CN)c1cccs1 ZINC000020225317 171087574 /nfs/dbraw/zinc/08/75/74/171087574.db2.gz SJKMYIBTKWJJNY-CYBMUJFWSA-N 0 3 264.369 3.019 10 0 CGAEHN Cc1ccccc1CN(C)[C@H](CN)c1ccc(F)cc1 ZINC000020225649 171089112 /nfs/dbraw/zinc/08/91/12/171089112.db2.gz GXAZVZFOSOTCFY-QGZVFWFLSA-N 0 3 272.367 3.266 10 0 CGAEHN Nc1cc(Cl)ccc1SCCN1CCCC1 ZINC000020254156 171107608 /nfs/dbraw/zinc/10/76/08/171107608.db2.gz ZKCDFNYTPRGBTB-UHFFFAOYSA-N 0 3 256.802 3.110 10 0 CGAEHN Cc1nc(Cc2ccccc2Cl)sc1CN ZINC000020273793 171131178 /nfs/dbraw/zinc/13/11/78/171131178.db2.gz ANXDOOWDTLOGKS-UHFFFAOYSA-N 0 3 252.770 3.154 10 0 CGAEHN Cc1cc([C@@H](N)Cc2nc3ccccc3o2)c(C)o1 ZINC000020427628 171193174 /nfs/dbraw/zinc/19/31/74/171193174.db2.gz SZSXAINEFGSBGD-LBPRGKRZSA-N 0 3 256.305 3.280 10 0 CGAEHN N[C@H](Cc1ccccn1)c1cc2c(s1)CCCC2 ZINC000020428882 171194128 /nfs/dbraw/zinc/19/41/28/171194128.db2.gz SQYOFCKHIJNQQJ-CYBMUJFWSA-N 0 3 258.390 3.264 10 0 CGAEHN N[C@H](Cc1ccccn1)c1cc(F)ccc1Br ZINC000020429181 171194676 /nfs/dbraw/zinc/19/46/76/171194676.db2.gz AINIDHUPZUPGGT-CYBMUJFWSA-N 0 3 295.155 3.226 10 0 CGAEHN Cc1ccc(F)c(NC(=O)C[C@H](N)c2ccccc2)c1 ZINC000020471941 171214581 /nfs/dbraw/zinc/21/45/81/171214581.db2.gz PFIMSVYLCGVYLO-AWEZNQCLSA-N 0 3 272.323 3.163 10 0 CGAEHN C[C@@H]1[C@@H](C)CCC[C@@H]1NCc1cnn(-c2ccccc2)n1 ZINC000020545735 171243536 /nfs/dbraw/zinc/24/35/36/171243536.db2.gz OFXXYSUGJHCXEW-VBQJREDUSA-N 0 3 284.407 3.182 10 0 CGAEHN Nc1cnccc1Nc1ccc(Br)cc1F ZINC000020585217 171258720 /nfs/dbraw/zinc/25/87/20/171258720.db2.gz GJGPUFZPGXYZEU-UHFFFAOYSA-N 0 3 282.116 3.309 10 0 CGAEHN CCCOc1ccc2ccccc2c1CNCCN(C)C ZINC000020967986 171282808 /nfs/dbraw/zinc/28/28/08/171282808.db2.gz HSMOXAPEJNTMNK-UHFFFAOYSA-N 0 3 286.419 3.280 10 0 CGAEHN CCCN(CCC)[C@H](CN)c1ccc(Br)o1 ZINC000022174982 171370121 /nfs/dbraw/zinc/37/01/21/171370121.db2.gz QIEJOZBKBFXDHG-SNVBAGLBSA-N 0 3 289.217 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