smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)[N-]c2ccc3nccc(N4CC[NH2+]CC4)c3c2)c(C)cc1Cl ZINC000003940345 132268437 /nfs/dbraw/zinc/26/84/37/132268437.db2.gz BIQZWHBNCLKOFX-UHFFFAOYSA-N 0 3 430.961 3.715 1 0 IHAFHN COc1ccc(C(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)cc1OC1CCN(C(C)C)CC1 ZINC000012304265 562981091 /nfs/dbraw/zinc/98/10/91/562981091.db2.gz COEMKDBQALGOAK-QHCPKHFHSA-N 0 3 442.604 3.988 3 0 IHAFHN COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450536 562987253 /nfs/dbraw/zinc/98/72/53/562987253.db2.gz DFJKLTLXNZYVRM-RBBKRZOGSA-N 0 3 430.932 3.515 1 0 IHAFHN COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCCN1Cc1ccccc1 ZINC000013820602 563009920 /nfs/dbraw/zinc/00/99/20/563009920.db2.gz BGNYQRZTZGGUOK-INIZCTEOSA-N 0 3 433.346 3.861 1 0 IHAFHN COc1ccc(F)c(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000022926689 563025923 /nfs/dbraw/zinc/02/59/23/563025923.db2.gz VQCLRBBNBBREIV-UHFFFAOYSA-N 0 3 442.531 3.511 1 0 IHAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cc(F)ccc3F)CC2)CC1 ZINC000022926667 563025939 /nfs/dbraw/zinc/02/59/39/563025939.db2.gz JYGAJCKXKOAJLG-UHFFFAOYSA-N 0 3 430.495 3.642 1 0 IHAFHN O[C@@H]1CCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927510 563026191 /nfs/dbraw/zinc/02/61/91/563026191.db2.gz UBLMDZRUCWDZNJ-ZJSXRUAMSA-N 0 3 430.539 3.849 1 0 IHAFHN COc1ccc([C@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027734924 563046317 /nfs/dbraw/zinc/04/63/17/563046317.db2.gz KIJGKBAEJLZRTN-VQTJNVASSA-N 0 3 432.517 3.508 1 0 IHAFHN CN1CCN(c2ccc(-c3cc(NCCCN4CCOCC4)c4ccccc4n3)cc2)CC1 ZINC000028246834 563052258 /nfs/dbraw/zinc/05/22/58/563052258.db2.gz VHAMLCSWRFGCGS-UHFFFAOYSA-N 0 3 445.611 3.788 1 0 IHAFHN COc1ccc(-n2ccn(-c3cc(F)cc(F)c3)c2=O)cc1OCCN1CCCCC1 ZINC000028528613 563057293 /nfs/dbraw/zinc/05/72/93/563057293.db2.gz MEFXMBYDODZESE-UHFFFAOYSA-N 0 3 429.467 3.780 1 0 IHAFHN COc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000028954052 563070010 /nfs/dbraw/zinc/07/00/10/563070010.db2.gz DCARXLWLPRTJDD-XSBVVTFOSA-N 0 3 430.548 3.690 1 0 IHAFHN COc1cccc2c1[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000029340676 563078509 /nfs/dbraw/zinc/07/85/09/563078509.db2.gz AUTDQXWEIXAWCN-WMZOPIPTSA-N 0 3 447.560 3.575 1 0 IHAFHN CCCN1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 ZINC000039215745 563098849 /nfs/dbraw/zinc/09/88/49/563098849.db2.gz AFJGSQRHEBXBJB-FXBPSFAMSA-N 0 3 447.970 3.805 1 0 IHAFHN CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccncc4)cc3)c(F)c2)C(=O)O1 ZINC000040379097 563099360 /nfs/dbraw/zinc/09/93/60/563099360.db2.gz KNYNUZKNDGRWTK-QFIPXVFZSA-N 0 3 448.498 3.639 1 0 IHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040897213 563110584 /nfs/dbraw/zinc/11/05/84/563110584.db2.gz WNZKLSJSPOZSAM-LJQANCHMSA-N 0 3 430.552 3.652 1 0 IHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045168826 563122680 /nfs/dbraw/zinc/12/26/80/563122680.db2.gz RXISBZQAIHBBBJ-QHCPKHFHSA-N 0 3 449.530 3.546 1 0 IHAFHN CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 ZINC000045484616 563134216 /nfs/dbraw/zinc/13/42/16/563134216.db2.gz SOIIKURIVIWMKK-DQEYMECFSA-N 0 3 448.611 3.530 1 0 IHAFHN Cc1ccccc1OCCCCN(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049000139 563135261 /nfs/dbraw/zinc/13/52/61/563135261.db2.gz BBXQNKGWZJNUKH-QHCPKHFHSA-N 0 3 430.499 3.544 1 0 IHAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C)cc3F)C2)n1C ZINC000049046410 563136587 /nfs/dbraw/zinc/13/65/87/563136587.db2.gz QVNYQMPOJPXEFQ-OPAMFIHVSA-N 0 3 427.549 3.982 1 0 IHAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)N2C/C=C/CF ZINC000058563667 563144448 /nfs/dbraw/zinc/14/44/48/563144448.db2.gz YANGDSFZAMQEBP-MBHMRJJTSA-N 0 3 443.300 3.926 1 0 IHAFHN CSc1ncnc2c1ncn2CCCN1CCN(Cc2cccc3ccccc32)CC1 ZINC000061922467 563149411 /nfs/dbraw/zinc/14/94/11/563149411.db2.gz IIXYGNGSZRUPMC-UHFFFAOYSA-N 0 3 432.597 3.909 3 0 IHAFHN O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CC1 ZINC000071319367 563162238 /nfs/dbraw/zinc/16/22/38/563162238.db2.gz LMSJYUZNYIXVAJ-SJORKVTESA-N 0 3 437.462 3.893 1 0 IHAFHN CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084726009 563178162 /nfs/dbraw/zinc/17/81/62/563178162.db2.gz DRAPUDHCQNOIEX-HXUWFJFHSA-N 0 3 446.555 3.725 1 0 IHAFHN Cc1cc(NCCCNc2ccnc3cc(Cl)ccc32)nc(N2CCN(C)CC2)n1 ZINC000084732249 563178780 /nfs/dbraw/zinc/17/87/80/563178780.db2.gz VIABYINYYZWVRL-UHFFFAOYSA-N 0 3 425.968 3.653 1 0 IHAFHN Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000003827348 562938976 /nfs/dbraw/zinc/93/89/76/562938976.db2.gz DBVSPUURNDDMFE-OZBXUNDUSA-N 0 3 440.543 3.602 1 0 IHAFHN COc1ccc(N2CCc3c2nc(C)cc3-n2ccc(N3CCNC3=O)n2)c(C(F)F)c1 ZINC000006716354 562948240 /nfs/dbraw/zinc/94/82/40/562948240.db2.gz YKAASRYYLYOVIW-UHFFFAOYSA-N 0 3 440.454 3.746 1 0 IHAFHN COc1cccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)c1 ZINC000013450717 562987379 /nfs/dbraw/zinc/98/73/79/562987379.db2.gz NBEZWPLKNBMAIM-RBBKRZOGSA-N 0 3 430.932 3.515 1 0 IHAFHN COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013517476 562991124 /nfs/dbraw/zinc/99/11/24/562991124.db2.gz XRTCZMPGERZCKE-JOCHJYFZSA-N 0 3 435.520 3.989 1 0 IHAFHN COCN1CN(c2ccccc2)C2(CCN([C@H]3CCc4cccc(Cl)c4C3)CC2)C1=O ZINC000013806878 563008510 /nfs/dbraw/zinc/00/85/10/563008510.db2.gz ZEJXBBLSIGQZQJ-NRFANRHFSA-N 0 3 439.987 3.942 1 0 IHAFHN CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 ZINC000013832121 563011266 /nfs/dbraw/zinc/01/12/66/563011266.db2.gz ZRGBDBQNZKZFDL-KRWDZBQOSA-N 0 3 442.387 3.691 1 0 IHAFHN CC(=O)Nc1nc2c(cccc2Oc2cc(N3CCN(C(C)(C)C)CC3)ncn2)s1 ZINC000014974163 563016725 /nfs/dbraw/zinc/01/67/25/563016725.db2.gz RIQNVENJFCZQHX-UHFFFAOYSA-N 0 3 426.546 3.758 1 0 IHAFHN CN1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 ZINC000021289485 563025341 /nfs/dbraw/zinc/02/53/41/563025341.db2.gz KISSTWCKUJFAKX-UHFFFAOYSA-N 0 3 446.382 3.946 1 0 IHAFHN Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C)C)c(C)c1 ZINC000028952308 563069766 /nfs/dbraw/zinc/06/97/66/563069766.db2.gz FGRRCUIJVNCQQG-OAQYLSRUSA-N 0 3 449.517 3.983 1 0 IHAFHN Cc1ccc2c(cccc2OCCCN2CC(COc3ccc4c(c3)NC(=O)CO4)C2)n1 ZINC000040410343 563101695 /nfs/dbraw/zinc/10/16/95/563101695.db2.gz FLDHGZLVJPCEQH-UHFFFAOYSA-N 0 3 433.508 3.654 1 0 IHAFHN CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1 ZINC000040420508 563102183 /nfs/dbraw/zinc/10/21/83/563102183.db2.gz AYNMCJOEQAZMQI-KRWDZBQOSA-N 0 3 440.931 3.860 1 0 IHAFHN COc1cc(-n2cnc3cc(-c4ccncc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040567263 563105051 /nfs/dbraw/zinc/10/50/51/563105051.db2.gz YPFMQYBPSYNLRW-UHFFFAOYSA-N 0 3 448.548 3.992 1 0 IHAFHN CC(C)NC(=N)c1cc(OCCCCCOc2ccnc(C(=N)NC(C)C)c2)ccn1 ZINC000043072651 563118174 /nfs/dbraw/zinc/11/81/74/563118174.db2.gz LJUDICUZYPUJMD-UHFFFAOYSA-N 0 3 426.565 3.751 1 0 IHAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045256437 563127331 /nfs/dbraw/zinc/12/73/31/563127331.db2.gz CQEQWCFWGUVTQH-MAUKXSAKSA-N 0 3 434.565 3.625 1 0 IHAFHN CCCc1nc(-c2ccc(F)cc2)oc1CN[C@H](C)CN1CCN(c2ncccn2)CC1 ZINC000045355786 563132636 /nfs/dbraw/zinc/13/26/36/563132636.db2.gz NPPOCAYOOQJXDC-GOSISDBHSA-N 0 3 438.551 3.524 1 0 IHAFHN COc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1CN(C)CCN(C)C)OCO2 ZINC000045364531 563132997 /nfs/dbraw/zinc/13/29/97/563132997.db2.gz XIWMWPZEFXRERA-UHFFFAOYSA-N 0 3 435.524 3.545 1 0 IHAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cccc2C)s1)C1CCCCC1 ZINC000049072039 563137880 /nfs/dbraw/zinc/13/78/80/563137880.db2.gz LDSUSZTYDPJIIM-MDKPJZGXSA-N 0 3 442.629 3.941 1 0 IHAFHN OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ncccc23)CC1 ZINC000053243509 563141438 /nfs/dbraw/zinc/14/14/38/563141438.db2.gz OYCMBKKJJALTGH-UHFFFAOYSA-N 0 3 433.293 3.651 1 0 IHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCCO3)c2)CC1 ZINC000058519381 563143935 /nfs/dbraw/zinc/14/39/35/563143935.db2.gz DGXDCVZUXDMTLV-VXNXHJTFSA-N 0 3 444.522 3.503 1 0 IHAFHN COc1ccc(CCNCc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000072101536 563162690 /nfs/dbraw/zinc/16/26/90/563162690.db2.gz BHDAUGSALSGRIO-UHFFFAOYSA-N 0 3 428.485 3.717 1 0 IHAFHN CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1 ZINC000072109325 563163229 /nfs/dbraw/zinc/16/32/29/563163229.db2.gz WGKXETUOZHHSRI-UHFFFAOYSA-N 0 3 429.446 3.791 1 0 IHAFHN COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1 ZINC000095561506 563182402 /nfs/dbraw/zinc/18/24/02/563182402.db2.gz RMDQSWIVOHIFNT-UHFFFAOYSA-N 0 3 431.580 3.954 1 0 IHAFHN F[C@@H]1CNCC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175048 563196148 /nfs/dbraw/zinc/19/61/48/563196148.db2.gz GFKGJYLACPSTJU-ZBFHGGJFSA-N 0 3 442.292 3.786 1 0 IHAFHN COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(C)o3)CC2)[C@H]1O ZINC000011979849 562980046 /nfs/dbraw/zinc/98/00/46/562980046.db2.gz DCRCHIYFIXKADA-RPBOFIJWSA-N 0 3 446.547 3.976 1 0 IHAFHN Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)[nH]1 ZINC000011996496 562980286 /nfs/dbraw/zinc/98/02/86/562980286.db2.gz SUUGCXVLGYTLQL-LJQANCHMSA-N 0 3 449.555 3.805 1 0 IHAFHN COc1ccccc1NC(=O)N(CCN1CCCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000012711767 562982967 /nfs/dbraw/zinc/98/29/67/562982967.db2.gz SBSYOYSYCIMGDI-UHFFFAOYSA-N 0 3 434.540 3.975 3 0 IHAFHN COc1cc(C(N)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc32)CC1 ZINC000013740863 563003228 /nfs/dbraw/zinc/00/32/28/563003228.db2.gz JVYDZVFRGFPGPM-UHFFFAOYSA-N 0 3 427.476 3.723 1 0 IHAFHN C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014947701 563015494 /nfs/dbraw/zinc/01/54/94/563015494.db2.gz JECBSVXIKMOJPA-SWDVRCMSSA-N 0 3 437.490 3.645 1 0 IHAFHN COc1ccccc1CCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1 ZINC000014979635 563017264 /nfs/dbraw/zinc/01/72/64/563017264.db2.gz ODMCQMFACZIJPY-UHFFFAOYSA-N 0 3 426.557 3.928 3 0 IHAFHN COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CCc2ccccc2)C1 ZINC000026661809 563034981 /nfs/dbraw/zinc/03/49/81/563034981.db2.gz UIDILJWJRJJVSD-SFHVURJKSA-N 0 3 441.959 3.744 1 0 IHAFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC=O)cc1 ZINC000027730718 563046083 /nfs/dbraw/zinc/04/60/83/563046083.db2.gz VWJOIQMPGNLVCM-PMACEKPBSA-N 0 3 434.945 3.632 1 0 IHAFHN COc1ccc2c(c1)C[C@@H](CC(=O)NCCCN1CCC3(CCc4ccccc43)CC1)C2=O ZINC000028569277 563058699 /nfs/dbraw/zinc/05/86/99/563058699.db2.gz GPKMACNWBYWTPW-QFIPXVFZSA-N 0 3 446.591 3.927 1 0 IHAFHN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@H](C)c2c(C)cc(O)cc2C)CC1 ZINC000028703147 563061562 /nfs/dbraw/zinc/06/15/62/563061562.db2.gz PFMOTJNRKNDBQA-CLOONOSVSA-N 0 3 437.584 3.874 1 0 IHAFHN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@@H](C)c2c(C)cc(O)cc2C)CC1 ZINC000028703146 563061607 /nfs/dbraw/zinc/06/16/07/563061607.db2.gz PFMOTJNRKNDBQA-DFBJGRDBSA-N 0 3 437.584 3.874 1 0 IHAFHN CC(C)=CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714021 563063246 /nfs/dbraw/zinc/06/32/46/563063246.db2.gz PBTSVPANWCWKSA-UHFFFAOYSA-N 0 3 444.023 3.780 1 0 IHAFHN O=C(N[C@@H]1CCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1 ZINC000028822934 563065867 /nfs/dbraw/zinc/06/58/67/563065867.db2.gz FXPCHMPXRVUXGJ-ZWKOTPCHSA-N 0 3 427.957 3.993 1 0 IHAFHN CC[C@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000028956759 563070352 /nfs/dbraw/zinc/07/03/52/563070352.db2.gz LYBMCJPGVRWSJK-ABAIWWIYSA-N 0 3 448.411 3.652 1 0 IHAFHN C[C@H]1CN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@H](C)[NH2+]1 ZINC000029048386 563072841 /nfs/dbraw/zinc/07/28/41/563072841.db2.gz JHUJONPWZQSLDC-LKTRMCAWSA-N 0 3 442.519 3.856 1 0 IHAFHN CCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 ZINC000034841994 563088295 /nfs/dbraw/zinc/08/82/95/563088295.db2.gz BNXCKNFYLODKCG-GOSISDBHSA-N 0 3 439.506 3.990 1 0 IHAFHN C[C@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O ZINC000040943080 563113539 /nfs/dbraw/zinc/11/35/39/563113539.db2.gz NGASNWUKBBDWEM-IBGZPJMESA-N 0 3 428.536 3.822 1 0 IHAFHN CC1=C(CC(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000043154266 563119142 /nfs/dbraw/zinc/11/91/42/563119142.db2.gz KNVKYXNNHYGDEI-RNRNPNDRSA-N 0 3 426.557 3.959 1 0 IHAFHN CN(C)CCOc1cc2ccccc2c(C2=C(c3c[nH]c4ccccc43)C(=O)NC2=O)c1 ZINC000045253017 563126756 /nfs/dbraw/zinc/12/67/56/563126756.db2.gz CVCIQKJLZNEUAZ-UHFFFAOYSA-N 0 3 425.488 3.829 1 0 IHAFHN O=C(Nc1ccc(-c2nnc(NCCCN3CCCOCC3)o2)cc1)c1ccccc1F ZINC000084619398 563174601 /nfs/dbraw/zinc/17/46/01/563174601.db2.gz BZCRYUMMFUBHKD-UHFFFAOYSA-N 0 3 439.491 3.652 1 0 IHAFHN CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCCN(C)C)n3)s2)n1 ZINC000001616771 562923171 /nfs/dbraw/zinc/92/31/71/562923171.db2.gz SGZRZEWIBATVCM-UHFFFAOYSA-N 0 3 446.671 3.970 1 0 IHAFHN COc1cccc(NC(=O)N2CCN[C@@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000022924697 563025870 /nfs/dbraw/zinc/02/58/70/563025870.db2.gz MYEGDSXUBNEVSB-QHCPKHFHSA-N 0 3 440.563 3.595 1 0 IHAFHN COc1ccc(-n2nnnc2-c2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 ZINC000025976637 563027894 /nfs/dbraw/zinc/02/78/94/563027894.db2.gz NMRIUXKIJDWEAY-ZCYQVOJMSA-N 0 3 440.551 3.921 1 0 IHAFHN N=C1NC(N)=NC2(CCCCC2)N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000027306454 563041325 /nfs/dbraw/zinc/04/13/25/563041325.db2.gz JDLVAUKOIFUHBR-UHFFFAOYSA-N 0 3 434.755 3.953 1 0 IHAFHN Cc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1 ZINC000028461849 563055110 /nfs/dbraw/zinc/05/51/10/563055110.db2.gz KQXXPMJLPKLSLI-MOPGFXCFSA-N 0 3 440.613 3.626 1 0 IHAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NC(C)C)s1 ZINC000028827378 563066721 /nfs/dbraw/zinc/06/67/21/563066721.db2.gz LBRVZRHWWSHEBP-DYVFJYSZSA-N 0 3 438.544 3.946 1 0 IHAFHN COc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000028954050 563069993 /nfs/dbraw/zinc/06/99/93/563069993.db2.gz DWSKUCKCKWZRHM-RYRVMRHHSA-N 0 3 444.575 3.993 1 0 IHAFHN CC(=O)c1cccc(NC(=O)NC2CCN(CC3=C[C@H]4CCC[C@@H](C3)N4C(C)=O)CC2)c1 ZINC000028979957 563071550 /nfs/dbraw/zinc/07/15/50/563071550.db2.gz 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COc1ccc(CN(C)CCCn2cnc3c2ncnc3OCc2ccccc2)cc1OC ZINC000061935964 563150874 /nfs/dbraw/zinc/15/08/74/563150874.db2.gz UFKOEFXJNVDRGB-UHFFFAOYSA-N 0 3 447.539 3.945 3 0 IHAFHN CCN1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181225 563167137 /nfs/dbraw/zinc/16/71/37/563167137.db2.gz CTVXXXLPYWOUHW-LJQANCHMSA-N 0 3 434.544 3.658 1 0 IHAFHN CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084712798 563177683 /nfs/dbraw/zinc/17/76/83/563177683.db2.gz DDZMUAKMLZHEEB-LJQANCHMSA-N 0 3 448.527 3.547 1 0 IHAFHN O[C@@H]1Cc2cccc(I)c2C[C@H]1N1CCC(c2ccccc2)CC1 ZINC000003803374 562938312 /nfs/dbraw/zinc/93/83/12/562938312.db2.gz FHYAUNJNVMGZQN-NHCUHLMSSA-N 0 3 433.333 3.999 1 0 in-vitro IHAFHN COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N32)cc1 ZINC000012360854 562981829 /nfs/dbraw/zinc/98/18/29/562981829.db2.gz CLGSNEULNNWYBU-VWNXMTODSA-N 0 3 444.535 3.551 1 0 IHAFHN CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 ZINC000013444762 562986879 /nfs/dbraw/zinc/98/68/79/562986879.db2.gz SKDLGPGMOATMSN-QHCPKHFHSA-N 0 3 431.621 3.736 1 0 IHAFHN CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737084 563002431 /nfs/dbraw/zinc/00/24/31/563002431.db2.gz AHHHNGSCPKOKHX-IBGZPJMESA-N 0 3 444.572 3.742 1 0 IHAFHN C[C@@H]1CN[C@@H](C)CN1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 ZINC000013796206 563007405 /nfs/dbraw/zinc/00/74/05/563007405.db2.gz GAQHMGYYEGQCRH-UONOGXRCSA-N 0 3 445.951 3.603 1 0 IHAFHN Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=O)NCCN(C)C)cc42)CCC3)n1 ZINC000014976364 563017000 /nfs/dbraw/zinc/01/70/00/563017000.db2.gz WXSFBBIOPVGEJK-UHFFFAOYSA-N 0 3 440.551 3.706 1 0 IHAFHN Cn1nc(C2=CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000026495827 563032583 /nfs/dbraw/zinc/03/25/83/563032583.db2.gz MWMKLQFOQVUILF-HSZRJFAPSA-N 0 3 434.515 3.605 1 0 IHAFHN S=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1 ZINC000027749547 563046744 /nfs/dbraw/zinc/04/67/44/563046744.db2.gz PMVKMDBUCBQGHZ-UHFFFAOYSA-N 0 3 430.581 3.826 1 0 IHAFHN O=C(CCCN1CCC(NC(=O)NC(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12 ZINC000027996803 563049141 /nfs/dbraw/zinc/04/91/41/563049141.db2.gz RHIPSHFOQATYEU-UHFFFAOYSA-N 0 3 432.524 3.735 1 0 IHAFHN N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827015 563066573 /nfs/dbraw/zinc/06/65/73/563066573.db2.gz OKHUDYOUNFDWEI-LEWJYISDSA-N 0 3 440.440 3.579 1 0 IHAFHN N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827015 563066574 /nfs/dbraw/zinc/06/65/74/563066574.db2.gz OKHUDYOUNFDWEI-LEWJYISDSA-N 0 3 440.440 3.579 1 0 IHAFHN CC(C)Cn1c2c(nc1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2 ZINC000028956687 563070343 /nfs/dbraw/zinc/07/03/43/563070343.db2.gz IEVRTWAYWAATLW-OAHLLOKOSA-N 0 3 444.448 3.681 1 0 IHAFHN COc1ccc2c(c1)CC[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029341948 563078532 /nfs/dbraw/zinc/07/85/32/563078532.db2.gz SMGPPOYWLBSXLR-JXFKEZNVSA-N 0 3 447.560 3.575 1 0 IHAFHN COc1cc(-n2cnc3cc(-c4cccnc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040567142 563105035 /nfs/dbraw/zinc/10/50/35/563105035.db2.gz VYJJKOZBWCRJAE-UHFFFAOYSA-N 0 3 448.548 3.992 1 0 IHAFHN Cc1ccc2c(cc(Cl)cc2N2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000042888145 563115897 /nfs/dbraw/zinc/11/58/97/563115897.db2.gz VOSXYXQMEFDJMI-UHFFFAOYSA-N 0 3 436.943 3.892 1 0 IHAFHN COc1ccc2c(c1)n(CCN(C)C)c(C)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000043014124 563116725 /nfs/dbraw/zinc/11/67/25/563116725.db2.gz RFRQRJDPSCRPCE-UHFFFAOYSA-N 0 3 426.513 3.777 1 0 IHAFHN CN(CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1)S(C)(=O)=O ZINC000045188176 563123010 /nfs/dbraw/zinc/12/30/10/563123010.db2.gz HGFUPGVDKJVGIO-UHFFFAOYSA-N 0 3 434.565 3.878 1 0 IHAFHN CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 ZINC000048999215 563135075 /nfs/dbraw/zinc/13/50/75/563135075.db2.gz GHHKXCCOHHVPRP-UHFFFAOYSA-N 0 3 440.569 3.599 1 0 IHAFHN CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccc(C)c4ccccc34)CC2)c1=O ZINC000049033179 563135931 /nfs/dbraw/zinc/13/59/31/563135931.db2.gz KYKJGXCNYAPKHK-UHFFFAOYSA-N 0 3 442.563 3.848 1 0 IHAFHN COc1ccc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1OC ZINC000049112999 563138412 /nfs/dbraw/zinc/13/84/12/563138412.db2.gz NTHBZKNEJJJYGF-QHCPKHFHSA-N 0 3 435.520 3.989 1 0 IHAFHN CN(C)CCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 ZINC000049792375 563139862 /nfs/dbraw/zinc/13/98/62/563139862.db2.gz DOVACETXYXXOTL-GOSISDBHSA-N 0 3 447.564 3.697 1 0 IHAFHN COC[C@H]1CCCN1C(=O)c1cn2c(n1)nc(C)c(CN)c2-c1ccc(Cl)cc1Cl ZINC000058581138 563144927 /nfs/dbraw/zinc/14/49/27/563144927.db2.gz XVKWLASBXAWEPG-CQSZACIVSA-N 0 3 448.354 3.721 1 0 IHAFHN Cn1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cn1 ZINC000072142693 563164872 /nfs/dbraw/zinc/16/48/72/563164872.db2.gz KZFIHNHQLJKYGZ-NRFANRHFSA-N 0 3 443.473 3.818 1 0 IHAFHN CCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 ZINC000084596647 563174120 /nfs/dbraw/zinc/17/41/20/563174120.db2.gz NEUMREBIAGWFFP-UHFFFAOYSA-N 0 3 436.589 3.507 1 0 IHAFHN CN1CC[C@]23Cc4nc5c(cccc5C(F)(F)F)cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095559288 563182006 /nfs/dbraw/zinc/18/20/06/563182006.db2.gz KAADRTIEZHUKOL-GMKZXUHWSA-N 0 3 440.465 3.987 1 0 IHAFHN COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1 ZINC000095560964 563182318 /nfs/dbraw/zinc/18/23/18/563182318.db2.gz PLYQWXWXIUOYQJ-UHFFFAOYSA-N 0 3 444.623 3.870 1 0 IHAFHN CCN1CCC(c2ccccc2)=C(C(=O)OCCc2cc(OC)c(OC)c(OC)c2)C1 ZINC000095596336 563191561 /nfs/dbraw/zinc/19/15/61/563191561.db2.gz VDZGMWCUWYYHKA-UHFFFAOYSA-N 0 3 425.525 3.978 1 0 IHAFHN F[C@H]1CNCC[C@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175045 563196172 /nfs/dbraw/zinc/19/61/72/563196172.db2.gz GFKGJYLACPSTJU-GOEBONIOSA-N 0 3 442.292 3.786 1 0 IHAFHN CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1 ZINC000001535271 562922484 /nfs/dbraw/zinc/92/24/84/562922484.db2.gz XRBNRPQFWXMTTE-UHFFFAOYSA-N 0 3 440.396 3.746 1 0 IHAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@]3(C)O5 ZINC000003817803 562938738 /nfs/dbraw/zinc/93/87/38/562938738.db2.gz YLXOHYYZBORDAJ-NVSKSXHLSA-N 0 3 433.548 3.792 1 0 IHAFHN COc1ccc(OC)c(CN2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 ZINC000013596185 562996678 /nfs/dbraw/zinc/99/66/78/562996678.db2.gz DIOUQXXJBBBMQJ-FQEVSTJZSA-N 0 3 425.573 3.792 3 0 IHAFHN CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(O)c2C1 ZINC000013737091 563002413 /nfs/dbraw/zinc/00/24/13/563002413.db2.gz SWQROGXQGSMWNA-IBGZPJMESA-N 0 3 428.573 3.897 1 0 IHAFHN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@@H](C)CN1 ZINC000013796197 563007411 /nfs/dbraw/zinc/00/74/11/563007411.db2.gz GAQHMGYYEGQCRH-KGLIPLIRSA-N 0 3 445.951 3.603 1 0 IHAFHN COc1ccc([C@H]2[C@@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104113 563023598 /nfs/dbraw/zinc/02/35/98/563023598.db2.gz UWUUTKKGLWWIFR-DQEYMECFSA-N 0 3 449.595 3.986 1 0 IHAFHN CN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn32)CC1 ZINC000020490384 563024974 /nfs/dbraw/zinc/02/49/74/563024974.db2.gz FHKLHGOENLBPJA-UHFFFAOYSA-N 0 3 433.581 3.583 1 0 IHAFHN COc1ccc([C@@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733045 563046176 /nfs/dbraw/zinc/04/61/76/563046176.db2.gz KEBVWAWRPKKKAC-RTWAWAEBSA-N 0 3 432.517 3.508 1 0 IHAFHN Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 ZINC000028461252 563055073 /nfs/dbraw/zinc/05/50/73/563055073.db2.gz WNRXBLJWAZTUIA-UXHICEINSA-N 0 3 440.613 3.626 1 0 IHAFHN O=C(N[C@H]1CCC[C@H]1NCc1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 ZINC000028822931 563065849 /nfs/dbraw/zinc/06/58/49/563065849.db2.gz BVLYCYKVFCIEDX-MOPGFXCFSA-N 0 3 427.957 3.993 1 0 IHAFHN Oc1ccc2c3c1O[C@H]1c4[nH]c5c(cccc5F)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000029409287 563079747 /nfs/dbraw/zinc/07/97/47/563079747.db2.gz GKAYFPSXBGBKFN-UAZYKBCHSA-N 0 3 432.495 3.712 1 0 IHAFHN Cc1ccc2c(c1)[nH]c1c2C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000029414251 563079982 /nfs/dbraw/zinc/07/99/82/563079982.db2.gz LIUQCOGSXSGPEV-NVSKSXHLSA-N 0 3 428.532 3.881 1 0 IHAFHN O[C@H](COc1ccccc1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000029566584 563082655 /nfs/dbraw/zinc/08/26/55/563082655.db2.gz KEIMGTXXADBIOY-DEOSSOPVSA-N 0 3 428.576 3.932 1 0 IHAFHN C[C@@H]1c2cccc3cccc(c23)[C@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCNC1 ZINC000029569279 563082954 /nfs/dbraw/zinc/08/29/54/563082954.db2.gz FGPRCEIOCKKCMF-PEZVSODSSA-N 0 3 433.596 3.832 1 0 IHAFHN CN(c1cccc2nc(CN3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CCN(C)C1 ZINC000036479478 563095567 /nfs/dbraw/zinc/09/55/67/563095567.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 0 3 430.600 3.769 1 0 IHAFHN C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1 ZINC000040863054 563108367 /nfs/dbraw/zinc/10/83/67/563108367.db2.gz DIAMDXFHMNROML-GCJKJVERSA-N 0 3 439.604 3.747 1 0 IHAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)N[C@@H]1CCCc2ccccc21 ZINC000045334380 563131071 /nfs/dbraw/zinc/13/10/71/563131071.db2.gz IVKFBGNLUYZKLZ-JCGIZDLHSA-N 0 3 426.586 3.693 1 0 IHAFHN 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442.422 3.944 1 0 IHAFHN CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737086 563002409 /nfs/dbraw/zinc/00/24/09/563002409.db2.gz AHHHNGSCPKOKHX-LJQANCHMSA-N 0 3 444.572 3.742 1 0 IHAFHN COc1ccc(NC(=O)NCCC2CCN(C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000013813642 563009081 /nfs/dbraw/zinc/00/90/81/563009081.db2.gz ROHZYDZHQKABEJ-NRFANRHFSA-N 0 3 425.529 3.759 1 0 IHAFHN CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 ZINC000022933858 563026410 /nfs/dbraw/zinc/02/64/10/563026410.db2.gz MRWZXJLKVRBEII-UHFFFAOYSA-N 0 3 437.979 3.985 1 0 IHAFHN CCCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000027638969 563045011 /nfs/dbraw/zinc/04/50/11/563045011.db2.gz UADGWMNUOFMALR-UHFFFAOYSA-N 0 3 432.012 3.614 1 0 IHAFHN Cc1c(Cl)nc(Nc2cccc(Cl)c2)c(=O)n1CC(=O)Nc1cccc(CN)c1 ZINC000028362813 563053534 /nfs/dbraw/zinc/05/35/34/563053534.db2.gz RZEGDBLZAUBTJR-UHFFFAOYSA-N 0 3 432.311 3.700 1 0 IHAFHN COc1ccccc1CO[C@@H](c1cccc(I)c1)[C@@H]1CNCCO1 ZINC000028881285 563067829 /nfs/dbraw/zinc/06/78/29/563067829.db2.gz ROIAVNVAPGZKLU-OALUTQOASA-N 0 3 439.293 3.546 1 0 IHAFHN COc1ccccc1CO[C@H](c1cccc(I)c1)[C@@H]1CNCCO1 ZINC000028881280 563067843 /nfs/dbraw/zinc/06/78/43/563067843.db2.gz ROIAVNVAPGZKLU-RBUKOAKNSA-N 0 3 439.293 3.546 1 0 IHAFHN CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1 ZINC000034984142 563088604 /nfs/dbraw/zinc/08/86/04/563088604.db2.gz CVDJZICOCOGFGC-UHFFFAOYSA-N 0 3 434.584 3.896 1 0 IHAFHN O=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035919833 563090319 /nfs/dbraw/zinc/09/03/19/563090319.db2.gz WGHWLLPEGLOORB-UHFFFAOYSA-N 0 3 425.532 3.899 1 0 IHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3OCC(=O)N4C)[C@@H](C)C2)n1 ZINC000040897216 563110552 /nfs/dbraw/zinc/11/05/52/563110552.db2.gz WNZKLSJSPOZSAM-IBGZPJMESA-N 0 3 430.552 3.652 1 0 IHAFHN CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCCC4)CC3)oc(=O)c12 ZINC000043015126 563116878 /nfs/dbraw/zinc/11/68/78/563116878.db2.gz KKDHJXDWTVNXPT-UHFFFAOYSA-N 0 3 434.540 3.886 1 0 IHAFHN CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ncccc3N)CC4)c2O1 ZINC000045246069 563126734 /nfs/dbraw/zinc/12/67/34/563126734.db2.gz QYNQDAFXODBCAX-UHFFFAOYSA-N 0 3 434.584 3.896 1 0 IHAFHN O=c1[nH]c2cccc(CN3CCN(C[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 ZINC000045253069 563126821 /nfs/dbraw/zinc/12/68/21/563126821.db2.gz JFISKFBDHYUNMB-INIZCTEOSA-N 0 3 434.515 3.664 1 0 IHAFHN O=S(=O)(N[C@H]1CCN(c2ccnc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1 ZINC000045302764 563129624 /nfs/dbraw/zinc/12/96/24/563129624.db2.gz GJVHTKWYFUZROE-AWEZNQCLSA-N 0 3 437.443 3.691 1 0 IHAFHN CC(C)C[C@H](N)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045369980 563133336 /nfs/dbraw/zinc/13/33/36/563133336.db2.gz LTRQSZPORQBHNI-IBGZPJMESA-N 0 3 447.539 3.738 1 0 IHAFHN Cc1cccc(OCCCCN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 ZINC000048998907 563135070 /nfs/dbraw/zinc/13/50/70/563135070.db2.gz XIUAJWINJVZXDA-QHCPKHFHSA-N 0 3 430.499 3.544 1 0 IHAFHN COc1cccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)c1OC ZINC000049020496 563135677 /nfs/dbraw/zinc/13/56/77/563135677.db2.gz JFRSZDORAGVQRA-JOCHJYFZSA-N 0 3 435.520 3.989 1 0 IHAFHN Cc1nnn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc54)CC3)cccc1-2 ZINC000064499114 563153748 /nfs/dbraw/zinc/15/37/48/563153748.db2.gz FFCUBEJNESQWBX-UHFFFAOYSA-N 0 3 440.551 3.689 1 0 IHAFHN COc1ccccc1N1CCN(CCCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000072172265 563165102 /nfs/dbraw/zinc/16/51/02/563165102.db2.gz PGGAKENNUWLOBA-UHFFFAOYSA-N 0 3 449.595 3.920 1 0 IHAFHN COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4O)n3)cc2CC1 ZINC000072175172 563165263 /nfs/dbraw/zinc/16/52/63/563165263.db2.gz AEFBWCFXLVSLRP-NHCUHLMSSA-N 0 3 445.995 3.636 1 0 IHAFHN O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1CN1CCCC1 ZINC000072179771 563166644 /nfs/dbraw/zinc/16/66/44/563166644.db2.gz PDVAOZULAWZHTF-QHCPKHFHSA-N 0 3 446.526 3.739 1 0 IHAFHN Cc1c(O)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073198449 563170003 /nfs/dbraw/zinc/17/00/03/563170003.db2.gz YXXDOBSOHMKPEJ-RMKNXTFCSA-N 0 3 430.512 3.721 1 0 IHAFHN CCc1ccc(S(=O)(=O)[N-]c2cc(CN3CC[NH+](CC4CC4)CC3)ccc2C)cc1 ZINC000084741761 563179192 /nfs/dbraw/zinc/17/91/92/563179192.db2.gz HUJAGSZBSPIPJB-UHFFFAOYSA-N 0 3 427.614 3.886 1 0 IHAFHN CN1CC[C@]23Cc4nc5ccc(C(F)(F)F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095561603 563182494 /nfs/dbraw/zinc/18/24/94/563182494.db2.gz MZTUFRFSCKUHIP-WXFUMESZSA-N 0 3 440.465 3.987 1 0 IHAFHN COc1ccc(S(=O)(=O)n2cc(C)c3nc(Cl)ccc32)cc1NC1CCN(C)CC1 ZINC000095564767 563183154 /nfs/dbraw/zinc/18/31/54/563183154.db2.gz ZXHIKBYFQZJTPW-UHFFFAOYSA-N 0 3 448.976 3.750 1 0 IHAFHN COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1 ZINC000095574514 563185325 /nfs/dbraw/zinc/18/53/25/563185325.db2.gz XRDVQWJPAZZLKN-UHFFFAOYSA-N 0 3 448.976 3.750 1 0 IHAFHN C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CCN1Cc1ccc2[nH]ccc2c1 ZINC000095579686 563187048 /nfs/dbraw/zinc/18/70/48/563187048.db2.gz DIZVQZJZOKIMBX-GAJHUEQPSA-N 0 3 442.560 3.727 1 0 IHAFHN COC[C@H](C)NCc1cc2ccc(OC)cc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000012026079 132340666 /nfs/dbraw/zinc/34/06/66/132340666.db2.gz ACIFSDKVAYNCNV-SFHVURJKSA-N 0 3 438.547 3.834 1 0 IHAFHN COc1cccc2c1C[C@]1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000001537713 562922590 /nfs/dbraw/zinc/92/25/90/562922590.db2.gz XVCOCVUIJOUBOY-AREMUKBSSA-N 0 3 440.584 3.954 1 0 IHAFHN COc1ccc(C(=O)NC[C@@H](C)Oc2cccnc2)cc1OC1CCN(C(C)C)CC1 ZINC000012308701 562981052 /nfs/dbraw/zinc/98/10/52/562981052.db2.gz BSZAGKQVZVHTGI-GOSISDBHSA-N 0 3 427.545 3.539 1 0 IHAFHN COc1ccc([C@@H]2Cc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450550 562987343 /nfs/dbraw/zinc/98/73/43/562987343.db2.gz CPGHMFNBFGAGDQ-RBBKRZOGSA-N 0 3 430.932 3.515 1 0 IHAFHN NC(=O)c1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000013586563 562995390 /nfs/dbraw/zinc/99/53/90/562995390.db2.gz CUNIRIUQESLLLU-XMMPIXPASA-N 0 3 448.611 3.662 1 0 IHAFHN O=C(c1cccc(C(F)(F)F)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013782330 563006781 /nfs/dbraw/zinc/00/67/81/563006781.db2.gz YAZKCMWIFZXSGX-UHFFFAOYSA-N 0 3 443.473 3.928 1 0 IHAFHN COc1cccc2c1[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000013807854 563008766 /nfs/dbraw/zinc/00/87/66/563008766.db2.gz AUTDQXWEIXAWCN-FUHWJXTLSA-N 0 3 447.560 3.575 1 0 IHAFHN Cn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000013821974 563010171 /nfs/dbraw/zinc/01/01/71/563010171.db2.gz CRTCCMARDBQOKA-NVSKSXHLSA-N 0 3 428.532 3.583 1 0 IHAFHN COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1F ZINC000022926693 563025919 /nfs/dbraw/zinc/02/59/19/563025919.db2.gz NUGTZYKAERTPBP-UHFFFAOYSA-N 0 3 442.531 3.511 1 0 IHAFHN CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1 ZINC000022941822 563026924 /nfs/dbraw/zinc/02/69/24/563026924.db2.gz GFIUKKVYDDTJLV-UHFFFAOYSA-N 0 3 446.386 3.630 1 0 IHAFHN COc1ccccc1N1CCN(CC[C@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027889268 563047952 /nfs/dbraw/zinc/04/79/52/563047952.db2.gz ZYBAIWKLMLLPQJ-VWLOTQADSA-N 0 3 426.557 3.713 1 0 IHAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029346029 563078656 /nfs/dbraw/zinc/07/86/56/563078656.db2.gz ZDDVINUQFJEMFL-KXBFYZLASA-N 0 3 447.560 3.575 1 0 IHAFHN CN(Cc1cccc(C(F)(F)F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034636444 563086695 /nfs/dbraw/zinc/08/66/95/563086695.db2.gz ISHJYWJLUSCDNG-LJQANCHMSA-N 0 3 426.389 3.595 1 0 IHAFHN CN(C)CCN(C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C ZINC000038149787 563096604 /nfs/dbraw/zinc/09/66/04/563096604.db2.gz KMPCTCXLXOJTGD-UHFFFAOYSA-N 0 3 449.477 3.607 1 0 in-vivo IHAFHN C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1 ZINC000040863052 563108383 /nfs/dbraw/zinc/10/83/83/563108383.db2.gz DIAMDXFHMNROML-AVRDEDQJSA-N 0 3 439.604 3.747 1 0 IHAFHN CC(C)C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040953888 563114398 /nfs/dbraw/zinc/11/43/98/563114398.db2.gz HPYXTLFBMFXODB-QATZYRQISA-N 0 3 446.676 3.530 1 0 IHAFHN CN(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040955558 563114678 /nfs/dbraw/zinc/11/46/78/563114678.db2.gz CFAYMFXAARPSEQ-UHFFFAOYSA-N 0 3 438.557 3.573 1 0 IHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4cccc(C)c4)CC3)c2c1 ZINC000045227339 563125482 /nfs/dbraw/zinc/12/54/82/563125482.db2.gz YADWNRMKKVVZBU-MDRWGITRSA-N 0 3 445.563 3.879 1 0 IHAFHN c1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc2[nH]1 ZINC000058655457 563145975 /nfs/dbraw/zinc/14/59/75/563145975.db2.gz RASKZKNLDKDROK-VWLOTQADSA-N 0 3 441.583 3.852 1 0 IHAFHN CN1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000066058799 563156865 /nfs/dbraw/zinc/15/68/65/563156865.db2.gz RDJXLMVDPTVJNE-UHFFFAOYSA-N 0 3 426.605 3.793 1 0 IHAFHN CC(C)[C@@H](NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)c(-c2ccccc2)s1 ZINC000066075468 563157403 /nfs/dbraw/zinc/15/74/03/563157403.db2.gz PHBRQOJJZGXNFW-QFBILLFUSA-N 0 3 436.581 3.901 1 0 IHAFHN COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)/C=C/CN(C)C ZINC000073160484 563169385 /nfs/dbraw/zinc/16/93/85/563169385.db2.gz QQJDWLLWXHFVJA-JXMROGBWSA-N 0 3 430.512 3.999 1 0 IHAFHN Cc1ccc(O)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073198447 563170011 /nfs/dbraw/zinc/17/00/11/563170011.db2.gz KYUSQYYNVXPYRV-AATRIKPKSA-N 0 3 430.512 3.721 1 0 IHAFHN COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1 ZINC000096937402 563199555 /nfs/dbraw/zinc/19/95/55/563199555.db2.gz LCDZZELKQHAKCK-SOFGYWHQSA-N 0 3 443.511 3.600 1 0 IHAFHN Cc1oc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)nc1CNC(=O)c1cccc(C)n1 ZINC000011974961 562980022 /nfs/dbraw/zinc/98/00/22/562980022.db2.gz XYHWPQQSRKASIX-IBGZPJMESA-N 0 3 447.539 3.564 1 0 IHAFHN COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(F)cc3)C1)CC2 ZINC000013558933 562993697 /nfs/dbraw/zinc/99/36/97/562993697.db2.gz LWPSPSIHFAFIMX-FQEVSTJZSA-N 0 3 442.531 3.775 1 0 IHAFHN c1ccc(CCN2CCN(c3ncnc4c(-c5ncccn5)c5n(c43)CCCC5)CC2)cc1 ZINC000013559646 562994030 /nfs/dbraw/zinc/99/40/30/562994030.db2.gz XIKLXZWNLSQCAS-UHFFFAOYSA-N 0 3 439.567 3.589 1 0 IHAFHN COc1ccc(OC)c(CN2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 ZINC000013596188 562996673 /nfs/dbraw/zinc/99/66/73/562996673.db2.gz DIOUQXXJBBBMQJ-HXUWFJFHSA-N 0 3 425.573 3.792 3 0 IHAFHN CC1(C)CC(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1 ZINC000013678549 563000705 /nfs/dbraw/zinc/00/07/05/563000705.db2.gz UDSHNEUEZSPXAV-UHFFFAOYSA-N 0 3 425.495 3.783 1 0 IHAFHN COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC ZINC000013820634 563009915 /nfs/dbraw/zinc/00/99/15/563009915.db2.gz SZYKUFQJFLQMPU-UHFFFAOYSA-N 0 3 433.346 3.861 1 0 IHAFHN Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000026675145 563035422 /nfs/dbraw/zinc/03/54/22/563035422.db2.gz WGXUQUPBNGMMPM-IFKAHUTRSA-N 0 3 432.495 3.712 1 0 IHAFHN C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H](O)c1ccc([O-])c(C(=O)NCC(C)(C)C)c1 ZINC000026982122 563038546 /nfs/dbraw/zinc/03/85/46/563038546.db2.gz HPHCNCWHKYFUKD-HRAATJIYSA-N 0 3 442.556 3.541 1 0 IHAFHN COc1ccc([C@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733091 563046209 /nfs/dbraw/zinc/04/62/09/563046209.db2.gz KEBVWAWRPKKKAC-LEWJYISDSA-N 0 3 432.517 3.508 1 0 IHAFHN COc1ccc(CC(=O)N(C)[C@H]2c3cccc(OC)c3CC[C@@H]2N2CCCC2)cc1OC ZINC000027769721 563047228 /nfs/dbraw/zinc/04/72/28/563047228.db2.gz NMBJRYLVDGIODD-LVXARBLLSA-N 0 3 438.568 3.865 1 0 IHAFHN CC(C)Cn1c2c(nc1C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 ZINC000028956686 563070364 /nfs/dbraw/zinc/07/03/64/563070364.db2.gz GDBZCOXYJZNNER-OAHLLOKOSA-N 0 3 444.448 3.681 1 0 IHAFHN CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000029405100 563079452 /nfs/dbraw/zinc/07/94/52/563079452.db2.gz IOWFHQFWJPQFCU-ABDBUPHLSA-N 0 3 436.936 3.710 1 0 IHAFHN COc1ccc2c(c1)CC[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000034800972 563087335 /nfs/dbraw/zinc/08/73/35/563087335.db2.gz SMGPPOYWLBSXLR-OXQOHEQNSA-N 0 3 447.560 3.575 1 0 IHAFHN CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OC1CCN(C)CC1 ZINC000045245034 563126309 /nfs/dbraw/zinc/12/63/09/563126309.db2.gz FNPZUYFPPNXJHB-UHFFFAOYSA-N 0 3 438.553 3.935 1 0 IHAFHN CN1CCN(c2ccc(NC=C3c4cc(-c5ccccc5)ccc4C(=O)NC3=O)cc2)CC1 ZINC000045498361 563134727 /nfs/dbraw/zinc/13/47/27/563134727.db2.gz ZWIUBGVHIYOLTM-BWAHOGKJSA-N 0 3 438.531 3.828 1 0 IHAFHN CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3cccc4ccccc43)CC2)c1=O ZINC000049033177 563135944 /nfs/dbraw/zinc/13/59/44/563135944.db2.gz WRAWHGUNWYZFJF-UHFFFAOYSA-N 0 3 428.536 3.539 1 0 IHAFHN CNC(=O)Cn1c2ccccc2n(C2CCN(C3CCC(C(C)(C)C)CC3)CC2)c1=O ZINC000049112163 563138332 /nfs/dbraw/zinc/13/83/32/563138332.db2.gz BSJAIRJURHYEBB-UHFFFAOYSA-N 0 3 426.605 3.791 1 0 IHAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)n[nH]1 ZINC000058563852 563144536 /nfs/dbraw/zinc/14/45/36/563144536.db2.gz QOSFZNMAGBGKDS-KDOFPFPSSA-N 0 3 443.931 3.900 1 0 IHAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 ZINC000058563852 563144537 /nfs/dbraw/zinc/14/45/37/563144537.db2.gz QOSFZNMAGBGKDS-KDOFPFPSSA-N 0 3 443.931 3.900 1 0 IHAFHN CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 ZINC000061936131 563150863 /nfs/dbraw/zinc/15/08/63/563150863.db2.gz YHWGICFVNVVOSL-MGPUTAFESA-N 0 3 440.415 3.621 3 0 IHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3OCc3cncn3-4)CC2)n1 ZINC000064504159 563153898 /nfs/dbraw/zinc/15/38/98/563153898.db2.gz MKKLXKXAAUILMN-UHFFFAOYSA-N 0 3 425.536 3.986 1 0 IHAFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCCCO3)n1 ZINC000084727575 563178175 /nfs/dbraw/zinc/17/81/75/563178175.db2.gz KDNIZIUZWWCUAS-UHFFFAOYSA-N 0 3 436.537 3.633 1 0 IHAFHN COc1ccc2c(c1)[nH]c1c2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN[C@H]1CO ZINC000095867495 563194685 /nfs/dbraw/zinc/19/46/85/563194685.db2.gz OXQZMUJXCMJBAQ-FQEVSTJZSA-N 0 3 438.503 3.518 1 0 IHAFHN CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000096172305 563195657 /nfs/dbraw/zinc/19/56/57/563195657.db2.gz HRDONUBSJOJZSI-YADHBBJMSA-N 0 3 447.501 3.504 1 0 IHAFHN CCOC(=O)CSc1nnc2cc(CN3CCCC3)c(-c3ccc(Cl)cc3)nn21 ZINC000001659244 562924218 /nfs/dbraw/zinc/92/42/18/562924218.db2.gz SQYAGHZKEGCNEG-UHFFFAOYSA-N 0 3 431.949 3.696 1 0 IHAFHN COc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccco4)O3)CC2)c(OC)c1C ZINC000011882180 562979812 /nfs/dbraw/zinc/97/98/12/562979812.db2.gz ISZUVGUDGGZIAJ-IBGZPJMESA-N 0 3 428.529 3.549 1 0 IHAFHN O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1 ZINC000013602947 562996959 /nfs/dbraw/zinc/99/69/59/562996959.db2.gz TWQHGBJNKVFWIU-UHFFFAOYSA-N 0 3 434.584 3.846 1 0 IHAFHN CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C)CC1 ZINC000013976300 563014119 /nfs/dbraw/zinc/01/41/19/563014119.db2.gz AHSRGBXUKPJFAB-RUZDIDTESA-N 0 3 441.522 3.698 1 0 IHAFHN NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1 ZINC000028821524 563065301 /nfs/dbraw/zinc/06/53/01/563065301.db2.gz LSKWSFUPQIOHOG-VWLOTQADSA-N 0 3 433.527 3.904 1 0 IHAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C)C)c(C)c1 ZINC000028952318 563069737 /nfs/dbraw/zinc/06/97/37/563069737.db2.gz FGRRCUIJVNCQQG-NRFANRHFSA-N 0 3 449.517 3.983 1 0 IHAFHN Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 ZINC000029569883 563082943 /nfs/dbraw/zinc/08/29/43/563082943.db2.gz GCLMUAJOPNUVTR-NVSKSXHLSA-N 0 3 434.580 3.926 1 0 IHAFHN CN(Cc1ccc(Cl)c(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000038253865 563097216 /nfs/dbraw/zinc/09/72/16/563097216.db2.gz VCJXLTGSEZMBGI-LJQANCHMSA-N 0 3 427.282 3.883 1 0 IHAFHN CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc5ccccc5c4)n[nH]c3C2(C)C)CC1 ZINC000038655301 563098165 /nfs/dbraw/zinc/09/81/65/563098165.db2.gz ITRNHZPVFGOWGQ-UHFFFAOYSA-N 0 3 431.540 3.734 1 0 IHAFHN COC(=O)c1coc2c1C(=O)C[C@@H](CN1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040866998 563108879 /nfs/dbraw/zinc/10/88/79/563108879.db2.gz HMILUIFVMYFSEQ-CYBMUJFWSA-N 0 3 426.444 3.971 1 0 IHAFHN Cn1cc(-c2ccc3c(c2)nc2c(C(N)=O)c[nH]c(N[C@@H](C4CC4)C(F)(F)F)c3-2)cn1 ZINC000043205751 563119599 /nfs/dbraw/zinc/11/95/99/563119599.db2.gz KFXMLXYIPRAORY-SFHVURJKSA-N 0 3 428.418 3.968 1 0 IHAFHN Cn1cc(-c2ccc3c(c2)[nH]c2c3c(N[C@@H](C3CC3)C(F)(F)F)ncc2C(N)=O)cn1 ZINC000043205751 563119601 /nfs/dbraw/zinc/11/96/01/563119601.db2.gz KFXMLXYIPRAORY-SFHVURJKSA-N 0 3 428.418 3.968 1 0 IHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc5cc[nH]c5c4)CC3)c2c1 ZINC000045303219 563129693 /nfs/dbraw/zinc/12/96/93/563129693.db2.gz CTDQWYUOGJBKLJ-VWLOTQADSA-N 0 3 444.535 3.653 1 0 IHAFHN O=C(c1cc[nH]n1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185663 563168067 /nfs/dbraw/zinc/16/80/67/563168067.db2.gz TVYWQYOOHZAWEM-FQEVSTJZSA-N 0 3 429.446 3.807 1 0 IHAFHN CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240809 563171328 /nfs/dbraw/zinc/17/13/28/563171328.db2.gz ACGHLMNRRAVGJC-PZJWPPBQSA-N 0 3 435.465 3.731 1 0 IHAFHN CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1 ZINC000084704266 563176706 /nfs/dbraw/zinc/17/67/06/563176706.db2.gz LDBRFLXYGOYTBE-OAQYLSRUSA-N 0 3 445.604 3.533 1 0 IHAFHN COc1cccc2c1C[C@@]1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000001537714 562922551 /nfs/dbraw/zinc/92/25/51/562922551.db2.gz XVCOCVUIJOUBOY-SANMLTNESA-N 0 3 440.584 3.954 1 0 IHAFHN CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C ZINC000012078090 562980688 /nfs/dbraw/zinc/98/06/88/562980688.db2.gz HWRWKMDIWYPGQV-SFHVURJKSA-N 0 3 430.512 3.598 1 0 IHAFHN Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccc5nonc5c4)CC3)cc2)n1 ZINC000012458725 562982191 /nfs/dbraw/zinc/98/21/91/562982191.db2.gz UKJKPRICJRXCNT-UHFFFAOYSA-N 0 3 430.512 3.876 1 0 IHAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1 ZINC000013609684 562997677 /nfs/dbraw/zinc/99/76/77/562997677.db2.gz ZDCNRZJGAXIEDG-QHCPKHFHSA-N 0 3 429.495 3.873 1 0 IHAFHN COc1ccc([C@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650829 562999145 /nfs/dbraw/zinc/99/91/45/562999145.db2.gz DFJKLTLXNZYVRM-IFMALSPDSA-N 0 3 430.932 3.515 1 0 IHAFHN CN(C)CCOC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013780621 563006469 /nfs/dbraw/zinc/00/64/69/563006469.db2.gz LLIUJEHOUCQWGP-VQHAAJCYSA-N 0 3 433.633 3.782 1 0 IHAFHN O[C@@H](Cn1ccc2cccnc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576610 563033738 /nfs/dbraw/zinc/03/37/38/563033738.db2.gz FVVGWGPKJPPLGH-RUZDIDTESA-N 0 3 426.564 3.804 1 0 IHAFHN CN(C)[C@@H]1Cn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n2C1 ZINC000028362602 563053525 /nfs/dbraw/zinc/05/35/25/563053525.db2.gz SFAKEEPHCBECHV-SFHVURJKSA-N 0 3 431.471 3.649 1 0 IHAFHN O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCc3ccccc3)cc2)ccc1[O-] ZINC000028382886 563054073 /nfs/dbraw/zinc/05/40/73/563054073.db2.gz PWTODVJZONGJTK-SANMLTNESA-N 0 3 434.536 3.838 1 0 IHAFHN CC[C@@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000028956761 563070361 /nfs/dbraw/zinc/07/03/61/563070361.db2.gz LYBMCJPGVRWSJK-IAQYHMDHSA-N 0 3 448.411 3.652 1 0 IHAFHN COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@@H]21 ZINC000034800970 563087349 /nfs/dbraw/zinc/08/73/49/563087349.db2.gz BGHNZJFYSHXJFO-DNVCBOLYSA-N 0 3 431.492 3.519 1 0 IHAFHN O=C(NCc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 ZINC000045202845 563125073 /nfs/dbraw/zinc/12/50/73/563125073.db2.gz ITCYWVKTRIMUJP-UHFFFAOYSA-N 0 3 425.895 3.526 1 0 IHAFHN Cc1ccc(CNc2ccc3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3n2)c(C)c1 ZINC000045227297 563125548 /nfs/dbraw/zinc/12/55/48/563125548.db2.gz SMSQHFYAADHJKL-UHFFFAOYSA-N 0 3 442.567 3.917 1 0 IHAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)N[C@H]1CCCc2ccccc21 ZINC000045334384 563131087 /nfs/dbraw/zinc/13/10/87/563131087.db2.gz IVKFBGNLUYZKLZ-WBAXXEDZSA-N 0 3 426.586 3.693 1 0 IHAFHN COc1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1OC ZINC000049112998 563138382 /nfs/dbraw/zinc/13/83/82/563138382.db2.gz NTHBZKNEJJJYGF-HSZRJFAPSA-N 0 3 435.520 3.989 1 0 IHAFHN CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058582187 563145056 /nfs/dbraw/zinc/14/50/56/563145056.db2.gz UOQMGXSTRBOUDI-RUZDIDTESA-N 0 3 446.599 3.770 1 0 IHAFHN CCn1nccc1NC(=O)c1cn2c(n1)nc(C)c(CN)c2-c1ccc(Cl)cc1Cl ZINC000058591255 563145517 /nfs/dbraw/zinc/14/55/17/563145517.db2.gz RREWXFWIJFLGBI-UHFFFAOYSA-N 0 3 444.326 3.939 1 0 in-vivo IHAFHN Cc1nc2nc(C(=O)N3COCC3(C)C)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058651156 563146009 /nfs/dbraw/zinc/14/60/09/563146009.db2.gz OQFFZYFZRBISJN-UHFFFAOYSA-N 0 3 434.327 3.679 1 0 IHAFHN CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccccc3)cnc12 ZINC000061905163 563148327 /nfs/dbraw/zinc/14/83/27/563148327.db2.gz SRCUYTRKAQYXSS-UHFFFAOYSA-N 0 3 441.535 3.918 3 0 IHAFHN CN(C)C(=O)[C@H](Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12 ZINC000084672550 563175688 /nfs/dbraw/zinc/17/56/88/563175688.db2.gz LGAFQVJAALNXTN-QGZVFWFLSA-N 0 3 434.552 3.837 1 0 IHAFHN O=c1[nH]c2ccccc2n1C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000000841701 562919425 /nfs/dbraw/zinc/91/94/25/562919425.db2.gz SKKUDEQDDXAAON-UHFFFAOYSA-N 0 3 441.539 3.661 1 0 IHAFHN Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000003808804 562938345 /nfs/dbraw/zinc/93/83/45/562938345.db2.gz HTYCDZLDBAZXNO-NVSKSXHLSA-N 0 3 426.516 3.640 1 0 IHAFHN COc1ccc([C@@H]2Cc3cc(SC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450883 562987377 /nfs/dbraw/zinc/98/73/77/562987377.db2.gz GAUREEYKZCJLSB-JTHBVZDNSA-N 0 3 442.581 3.583 1 0 IHAFHN O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013745250 563003781 /nfs/dbraw/zinc/00/37/81/563003781.db2.gz AGZPUSHGNOUMEV-UHFFFAOYSA-N 0 3 434.565 3.885 1 0 IHAFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC=O)cc1 ZINC000027730711 563046058 /nfs/dbraw/zinc/04/60/58/563046058.db2.gz VWJOIQMPGNLVCM-WOJBJXKFSA-N 0 3 434.945 3.632 1 0 IHAFHN O=C(NC(=O)c1cccs1)NC1CCN(CCCC(=O)c2c[nH]c3ccccc23)CC1 ZINC000027984131 563048682 /nfs/dbraw/zinc/04/86/82/563048682.db2.gz SHHWNVVIDSJFIA-UHFFFAOYSA-N 0 3 438.553 3.796 1 0 IHAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)NCC)s1 ZINC000028827373 563066683 /nfs/dbraw/zinc/06/66/83/563066683.db2.gz KOUSVVALQNCETE-SJCJKPOMSA-N 0 3 438.544 3.866 1 0 IHAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)NCC)s1 ZINC000028827372 563066701 /nfs/dbraw/zinc/06/67/01/563066701.db2.gz KOUSVVALQNCETE-PXAZEXFGSA-N 0 3 438.544 3.866 1 0 IHAFHN COc1ccc2c(c1)[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000029391109 563078990 /nfs/dbraw/zinc/07/89/90/563078990.db2.gz XXJYEXQZTBPUJV-UZLBHIALSA-N 0 3 447.560 3.575 1 0 IHAFHN CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1 ZINC000034984929 563088712 /nfs/dbraw/zinc/08/87/12/563088712.db2.gz CSPRWLXCNMAWKC-UHFFFAOYSA-N 0 3 436.556 3.690 1 0 IHAFHN Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C ZINC000040866583 563108806 /nfs/dbraw/zinc/10/88/06/563108806.db2.gz YLRRTJLWOJHWFB-UHFFFAOYSA-N 0 3 443.502 3.543 1 0 IHAFHN CCOC(=O)CCCc1cc(NC2CCN(C)CC2)nc(Nc2ccc(OC)cc2)n1 ZINC000045229282 563125874 /nfs/dbraw/zinc/12/58/74/563125874.db2.gz TUYZSUXQXLAPPQ-UHFFFAOYSA-N 0 3 427.549 3.621 1 0 IHAFHN O=S(=O)(N[C@@H]1CCN(c2ccnc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1 ZINC000045302765 563129637 /nfs/dbraw/zinc/12/96/37/563129637.db2.gz GJVHTKWYFUZROE-CQSZACIVSA-N 0 3 437.443 3.691 1 0 IHAFHN COc1cc2nc(NCCn3ccnc3C)nc(NCCc3ccccc3)c2cc1OC ZINC000045322340 563130477 /nfs/dbraw/zinc/13/04/77/563130477.db2.gz DQWVEYRCUBQCOH-UHFFFAOYSA-N 0 3 432.528 3.919 1 0 IHAFHN COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1 ZINC000049034075 563136013 /nfs/dbraw/zinc/13/60/13/563136013.db2.gz OMVMGDVRMSCTFN-UHFFFAOYSA-N 0 3 435.553 3.899 1 0 IHAFHN Cc1nc2nc(C(=O)NCc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058604085 563145791 /nfs/dbraw/zinc/14/57/91/563145791.db2.gz LIYWUYXZEMBQEH-UHFFFAOYSA-N 0 3 430.295 3.993 1 0 IHAFHN c1cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2[nH]1 ZINC000062225170 563152167 /nfs/dbraw/zinc/15/21/67/563152167.db2.gz LJJCOZVFFNQCNF-RUZDIDTESA-N 0 3 441.583 3.852 1 0 IHAFHN CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000062225088 563152216 /nfs/dbraw/zinc/15/22/16/563152216.db2.gz UOQMGXSTRBOUDI-VWLOTQADSA-N 0 3 446.599 3.770 1 0 IHAFHN Cc1cc(CCN2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1 ZINC000072179219 563166464 /nfs/dbraw/zinc/16/64/64/563166464.db2.gz RDPFIUMBFZTZQH-UHFFFAOYSA-N 0 3 427.556 3.862 1 0 IHAFHN COc1ccc2c(c1)CC[C@]2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)n1 ZINC000096168405 563195304 /nfs/dbraw/zinc/19/53/04/563195304.db2.gz FNZBCPXUDIYPTM-JOCHJYFZSA-N 0 3 446.473 3.745 1 0 IHAFHN COc1ccc([C@H]2Cc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650812 562999079 /nfs/dbraw/zinc/99/90/79/562999079.db2.gz AOBXUPYKBAJUGA-XMSQKQJNSA-N 0 3 430.932 3.515 1 0 IHAFHN O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1n[nH]c2ccccc21 ZINC000013760432 563004945 /nfs/dbraw/zinc/00/49/45/563004945.db2.gz FHVURUHIMBFDDS-UHFFFAOYSA-N 0 3 434.569 3.505 1 0 IHAFHN O=C(N1CCC(CNCc2cccc(-n3cccn3)n2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000013782323 563006762 /nfs/dbraw/zinc/00/67/62/563006762.db2.gz YMUPRZJYALSPGS-UHFFFAOYSA-N 0 3 433.600 3.812 1 0 IHAFHN CCN1CCN(C(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)CC1 ZINC000020240789 563024236 /nfs/dbraw/zinc/02/42/36/563024236.db2.gz RQLLNYYBQNKJSJ-UHFFFAOYSA-N 0 3 430.980 3.680 3 0 IHAFHN Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022446243 563025635 /nfs/dbraw/zinc/02/56/35/563025635.db2.gz OIGIUWIAMJSRBS-UHFFFAOYSA-N 0 3 432.547 3.681 1 0 IHAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)c(F)c3)CC2)CC1 ZINC000022926678 563025955 /nfs/dbraw/zinc/02/59/55/563025955.db2.gz KSXCBOYTIWZAAG-UHFFFAOYSA-N 0 3 430.495 3.642 1 0 IHAFHN COc1ccc([C@@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027734905 563046308 /nfs/dbraw/zinc/04/63/08/563046308.db2.gz KIJGKBAEJLZRTN-UXHICEINSA-N 0 3 432.517 3.508 1 0 IHAFHN COc1ccccc1N1CCN(CC[C@@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027889275 563047962 /nfs/dbraw/zinc/04/79/62/563047962.db2.gz ZYBAIWKLMLLPQJ-RUZDIDTESA-N 0 3 426.557 3.713 1 0 IHAFHN CCOc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CCN(C)C)C4=O)c3[nH]2)cc1 ZINC000028825859 563066291 /nfs/dbraw/zinc/06/62/91/563066291.db2.gz WESOPYSISLJTHT-UHFFFAOYSA-N 0 3 428.492 3.939 1 0 IHAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NC(C)C)s1 ZINC000028827379 563066674 /nfs/dbraw/zinc/06/66/74/563066674.db2.gz LBRVZRHWWSHEBP-GUYCJALGSA-N 0 3 438.544 3.946 1 0 IHAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029306662 563077505 /nfs/dbraw/zinc/07/75/05/563077505.db2.gz NMJWDYVOSVBLEX-HSKFNCJTSA-N 0 3 430.596 3.767 1 0 IHAFHN Cc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2N(CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029409604 563079825 /nfs/dbraw/zinc/07/98/25/563079825.db2.gz OTMXEXFNBBQFGE-BQRPEJFJSA-N 0 3 428.532 3.881 1 0 IHAFHN O=S(=O)(c1ccc(F)cc1F)n1ccc2ccc(N3CCN4CCCC[C@@H]4C3)cc21 ZINC000029462412 563080212 /nfs/dbraw/zinc/08/02/12/563080212.db2.gz NTWYASUGXMSTLR-LJQANCHMSA-N 0 3 431.508 3.831 1 0 IHAFHN O=C1c2cc(O[C@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21 ZINC000034422515 563086269 /nfs/dbraw/zinc/08/62/69/563086269.db2.gz 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COc1ccc([C@H]2[C@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104117 563023603 /nfs/dbraw/zinc/02/36/03/563023603.db2.gz UWUUTKKGLWWIFR-RPBOFIJWSA-N 0 3 449.595 3.986 1 0 IHAFHN Cc1ccc(Cn2c(C)c(-c3ccccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)o1 ZINC000026378558 563031259 /nfs/dbraw/zinc/03/12/59/563031259.db2.gz KIKWDWBNQMJUNT-QFIPXVFZSA-N 0 3 433.483 3.774 1 0 IHAFHN C[C@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc([O-])c(C(=O)NCC(C)(C)C)c1 ZINC000026982143 563038526 /nfs/dbraw/zinc/03/85/26/563038526.db2.gz HPHCNCWHKYFUKD-IERDGZPVSA-N 0 3 442.556 3.541 1 0 IHAFHN COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818120 563064785 /nfs/dbraw/zinc/06/47/85/563064785.db2.gz UESRDXOTUAFPQL-HHHXNRCGSA-N 0 3 435.612 3.821 1 0 IHAFHN COc1ccc(N2C(=O)c3c4ccccc4n(C)c3[C@@H]2O)cc1OCCN1CCC(C)CC1 ZINC000028818848 563065074 /nfs/dbraw/zinc/06/50/74/563065074.db2.gz AKJANOFIDXVZOZ-SANMLTNESA-N 0 3 449.551 3.949 1 0 IHAFHN CCCN[C@H](C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 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CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12 ZINC000071334281 563162568 /nfs/dbraw/zinc/16/25/68/563162568.db2.gz QJSFMBMLYRDOMB-UHFFFAOYSA-N 0 3 427.508 3.982 1 0 IHAFHN CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2nc(CC(C)(C)C)[nH]c21 ZINC000095580675 563187410 /nfs/dbraw/zinc/18/74/10/563187410.db2.gz TXOQWIUPZLATHK-JAXLGGSGSA-N 0 3 440.632 3.710 1 0 IHAFHN CCOC(=O)c1c(-c2cc(F)cc(F)c2)c(-c2ccncc2)c(N2CCNCC2)n1C ZINC000003942875 562939689 /nfs/dbraw/zinc/93/96/89/562939689.db2.gz XNAGQXUOACDDKZ-UHFFFAOYSA-N 0 3 426.467 3.619 1 0 IHAFHN CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(Cl)ccc2C)CC1 ZINC000004709057 562943500 /nfs/dbraw/zinc/94/35/00/562943500.db2.gz ANVDJDPTKMXAED-UHFFFAOYSA-N 0 3 427.014 3.830 3 0 IHAFHN COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccccc3N(C)C)O2)CC1 ZINC000011995275 562980230 /nfs/dbraw/zinc/98/02/30/562980230.db2.gz BLKHIPFURCOAIJ-NRFANRHFSA-N 0 3 437.584 3.705 1 0 IHAFHN COc1ccc(C(=O)N[C@H](Cn2ccnc2)C(C)(C)C)cc1OC1CCN(C(C)C)CC1 ZINC000012304267 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3.798 1 0 IHAFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1CN1CCC2(CC1)OCCO2 ZINC000027553274 563043535 /nfs/dbraw/zinc/04/35/35/563043535.db2.gz RDCFOCHNIDSNRC-QGZVFWFLSA-N 0 3 427.372 3.756 1 0 IHAFHN CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccc(O)cc1 ZINC000027743435 563046546 /nfs/dbraw/zinc/04/65/46/563046546.db2.gz YSCRSDPZCTYWHU-LOSJGSFVSA-N 0 3 430.548 3.790 1 0 IHAFHN CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000027741774 563046595 /nfs/dbraw/zinc/04/65/95/563046595.db2.gz RAXORLADPHQMFS-JYFHCDHNSA-N 0 3 426.560 3.989 1 0 IHAFHN CN(C)[C@H]1Cn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n2C1 ZINC000028362594 563053521 /nfs/dbraw/zinc/05/35/21/563053521.db2.gz SFAKEEPHCBECHV-GOSISDBHSA-N 0 3 431.471 3.649 1 0 IHAFHN Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)n1C(C)C ZINC000040847768 563107703 /nfs/dbraw/zinc/10/77/03/563107703.db2.gz WRNSLYRANAMPHH-UHFFFAOYSA-N 0 3 433.560 3.797 1 0 IHAFHN C[C@@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O ZINC000040943078 563113500 /nfs/dbraw/zinc/11/35/00/563113500.db2.gz NGASNWUKBBDWEM-LJQANCHMSA-N 0 3 428.536 3.822 1 0 IHAFHN CN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040953000 563114183 /nfs/dbraw/zinc/11/41/83/563114183.db2.gz IRXIGLVYMPJWRR-UHFFFAOYSA-N 0 3 443.547 3.760 1 0 IHAFHN Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)s3)[n-]c2=O)cn1 ZINC000045324638 563130907 /nfs/dbraw/zinc/13/09/07/563130907.db2.gz NKBQGJGTYUGEHS-UHFFFAOYSA-N 0 3 429.615 3.533 1 0 IHAFHN Cc1ccc(Cc2cnc(NCCSCc3ccc(C[NH+](C)C)s3)[n-]c2=O)cn1 ZINC000045324638 563130908 /nfs/dbraw/zinc/13/09/08/563130908.db2.gz NKBQGJGTYUGEHS-UHFFFAOYSA-N 0 3 429.615 3.533 1 0 IHAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C)C ZINC000064705103 563156709 /nfs/dbraw/zinc/15/67/09/563156709.db2.gz NJXITYGFPMQGLB-WFXMLNOXSA-N 0 3 448.567 3.935 1 0 IHAFHN CCN1CCN(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc23)CC1 ZINC000066251085 563159865 /nfs/dbraw/zinc/15/98/65/563159865.db2.gz 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CC(C)c1c(C(=O)N(C)C[C@H]2CCCN(C)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012121614 562980835 /nfs/dbraw/zinc/98/08/35/562980835.db2.gz LLVCYZIMXUPMAF-KRWDZBQOSA-N 0 3 438.601 3.928 1 0 IHAFHN c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccc3c(c2)OCO3)nn1-c1ccccc1 ZINC000013636836 562998269 /nfs/dbraw/zinc/99/82/69/562998269.db2.gz VHMHLMSQYILRJP-UHFFFAOYSA-N 0 3 446.551 3.565 3 0 IHAFHN C[S@](=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000013782345 563006804 /nfs/dbraw/zinc/00/68/04/563006804.db2.gz DNCAKXFLZHRVPT-MUUNZHRXSA-N 0 3 440.396 3.768 1 0 IHAFHN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H](C)CN1 ZINC000013796203 563007396 /nfs/dbraw/zinc/00/73/96/563007396.db2.gz GAQHMGYYEGQCRH-ZIAGYGMSSA-N 0 3 445.951 3.603 1 0 IHAFHN CCN1CCC[C@@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 ZINC000020181164 563023907 /nfs/dbraw/zinc/02/39/07/563023907.db2.gz RWUXXIGECWEONS-QWQBBLJPSA-N 0 3 439.556 3.906 1 0 IHAFHN COc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026720248 563035661 /nfs/dbraw/zinc/03/56/61/563035661.db2.gz GIBUXNHSOUSMNP-NVSKSXHLSA-N 0 3 444.531 3.581 1 0 IHAFHN O=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1 ZINC000028754857 563063343 /nfs/dbraw/zinc/06/33/43/563063343.db2.gz MJLGNLSQGWQCLS-UHFFFAOYSA-N 0 3 431.945 3.747 1 0 IHAFHN Cc1ccccc1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125549 563074338 /nfs/dbraw/zinc/07/43/38/563074338.db2.gz WTSJOVLSWVTJNT-UHFFFAOYSA-N 0 3 449.016 3.785 1 0 IHAFHN O=S(=O)(c1cccs1)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125458 563074379 /nfs/dbraw/zinc/07/43/79/563074379.db2.gz ZZXWBPCXSVEBFQ-UHFFFAOYSA-N 0 3 441.018 3.538 1 0 IHAFHN CN(Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034661614 563086768 /nfs/dbraw/zinc/08/67/68/563086768.db2.gz GUUAOTGRAGARIQ-LJQANCHMSA-N 0 3 426.389 3.595 1 0 IHAFHN O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1 ZINC000040423244 563102558 /nfs/dbraw/zinc/10/25/58/563102558.db2.gz QSWNXPCHWZDBMP-UHFFFAOYSA-N 0 3 438.959 3.925 1 0 IHAFHN O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1 ZINC000045193450 563124096 /nfs/dbraw/zinc/12/40/96/563124096.db2.gz QCGAHSHQTXYFSB-UHFFFAOYSA-N 0 3 432.915 3.712 1 0 IHAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000058538216 563144111 /nfs/dbraw/zinc/14/41/11/563144111.db2.gz UOAMDMGCBWZRMH-QAPCUYQASA-N 0 3 443.931 3.900 1 0 IHAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000058538216 563144112 /nfs/dbraw/zinc/14/41/12/563144112.db2.gz UOAMDMGCBWZRMH-QAPCUYQASA-N 0 3 443.931 3.900 1 0 IHAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000058540705 563144248 /nfs/dbraw/zinc/14/42/48/563144248.db2.gz LDXRVNCFKKSLBP-QAPCUYQASA-N 0 3 443.931 3.900 1 0 IHAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)[nH]n1 ZINC000058540705 563144249 /nfs/dbraw/zinc/14/42/49/563144249.db2.gz LDXRVNCFKKSLBP-QAPCUYQASA-N 0 3 443.931 3.900 1 0 IHAFHN O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1)N1CCCC1 ZINC000059112832 563146267 /nfs/dbraw/zinc/14/62/67/563146267.db2.gz MEWSMJAOOPXCMF-UHFFFAOYSA-N 0 3 435.543 3.823 1 0 IHAFHN COc1cc(-n2nnc3cc(-c4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1 ZINC000003815930 562938609 /nfs/dbraw/zinc/93/86/09/562938609.db2.gz WYWMGBWLBPEQCO-UHFFFAOYSA-N 0 3 442.519 3.931 1 0 IHAFHN COC(=O)C1=CCCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449228 562987142 /nfs/dbraw/zinc/98/71/42/562987142.db2.gz QXQKGNURVHRKFL-KRWDZBQOSA-N 0 3 425.356 3.722 1 0 IHAFHN COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650830 562999185 /nfs/dbraw/zinc/99/91/85/562999185.db2.gz DFJKLTLXNZYVRM-UNMCSNQZSA-N 0 3 430.932 3.515 1 0 IHAFHN NC(=[NH2+])c1ccc(-c2csc(NC3CCN([C@H](C(=O)[O-])c4ccccc4)CC3)n2)cc1 ZINC000013765822 563005589 /nfs/dbraw/zinc/00/55/89/563005589.db2.gz OMAAYMHIBIRDCS-FQEVSTJZSA-N 0 3 435.553 3.796 1 0 IHAFHN CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 ZINC000013832122 563011381 /nfs/dbraw/zinc/01/13/81/563011381.db2.gz ZRGBDBQNZKZFDL-QGZVFWFLSA-N 0 3 442.387 3.691 1 0 IHAFHN C=CC(=O)N(CCN(C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000013861825 563012879 /nfs/dbraw/zinc/01/28/79/563012879.db2.gz JXKNVASLVHCEQV-UHFFFAOYSA-N 0 3 441.333 3.612 1 0 IHAFHN COc1cccc(NC(=O)N2CCN[C@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000022924703 563025782 /nfs/dbraw/zinc/02/57/82/563025782.db2.gz MYEGDSXUBNEVSB-HSZRJFAPSA-N 0 3 440.563 3.595 1 0 IHAFHN O[C@H]1CCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927522 563026173 /nfs/dbraw/zinc/02/61/73/563026173.db2.gz UBLMDZRUCWDZNJ-URXFXBBRSA-N 0 3 430.539 3.849 1 0 IHAFHN CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026832117 563037209 /nfs/dbraw/zinc/03/72/09/563037209.db2.gz WQAWGOAEJJIYFP-DEOSSOPVSA-N 0 3 439.581 3.872 1 0 IHAFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC=O)cc1 ZINC000027730725 563046073 /nfs/dbraw/zinc/04/60/73/563046073.db2.gz VWJOIQMPGNLVCM-VQTJNVASSA-N 0 3 434.945 3.632 1 0 IHAFHN COc1ccccc1CO[C@H](c1cccc(I)c1)[C@H]1CNCCO1 ZINC000028881292 563067878 /nfs/dbraw/zinc/06/78/78/563067878.db2.gz ROIAVNVAPGZKLU-RTBURBONSA-N 0 3 439.293 3.546 1 0 IHAFHN COc1ccc(N2C(=O)c3c4ccccc4n(C)c3[C@H]2O)cc1OCCN1CCC(C)CC1 ZINC000028818851 563065060 /nfs/dbraw/zinc/06/50/60/563065060.db2.gz AKJANOFIDXVZOZ-AREMUKBSSA-N 0 3 449.551 3.949 1 0 IHAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@H]21 ZINC000029341624 563078427 /nfs/dbraw/zinc/07/84/27/563078427.db2.gz BGHNZJFYSHXJFO-KXBFYZLASA-N 0 3 431.492 3.519 1 0 IHAFHN COc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2N(CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029417015 563080124 /nfs/dbraw/zinc/08/01/24/563080124.db2.gz UFSBESMXMNBZHB-BQRPEJFJSA-N 0 3 444.531 3.581 1 0 IHAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5ccccc5[nH]4)CC3)c2c1 ZINC000045227351 563125520 /nfs/dbraw/zinc/12/55/20/563125520.db2.gz CXFMYKAQPTZTMQ-VWLOTQADSA-N 0 3 444.535 3.653 1 0 IHAFHN CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccs4)cn23)c1 ZINC000061906376 563148566 /nfs/dbraw/zinc/14/85/66/563148566.db2.gz LHHRKPJCRXCTHQ-UHFFFAOYSA-N 0 3 433.537 3.590 3 0 IHAFHN N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000061927596 563150204 /nfs/dbraw/zinc/15/02/04/563150204.db2.gz XPHMWBJXANJUFI-OAHLLOKOSA-N 0 3 442.488 3.795 3 0 IHAFHN Cc1nnc2n1-c1cccc(CCN3CCN(c4cccc5nc(C)ccc54)CC3)c1OC2 ZINC000064503943 563153914 /nfs/dbraw/zinc/15/39/14/563153914.db2.gz LMIGPJJYYRXPJA-UHFFFAOYSA-N 0 3 440.551 3.689 1 0 IHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc(N4C(=O)CCC4=O)c3)CC2)n1 ZINC000066252314 563160182 /nfs/dbraw/zinc/16/01/82/563160182.db2.gz LONJUKJJLPCGGR-UHFFFAOYSA-N 0 3 428.536 3.561 1 0 IHAFHN CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 ZINC000072316086 563168359 /nfs/dbraw/zinc/16/83/59/563168359.db2.gz QCKPKLARKJPDIF-XUJKJYMVSA-N 0 3 439.600 3.926 1 0 IHAFHN CN1CC[C@]23Cc4nc5cc(C(F)(F)F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095562076 563182605 /nfs/dbraw/zinc/18/26/05/563182605.db2.gz XIPJGVRZHXTWEU-WXFUMESZSA-N 0 3 440.465 3.987 1 0 IHAFHN CN1C[C@H](C(=O)Nc2cccnc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095579126 563186872 /nfs/dbraw/zinc/18/68/72/563186872.db2.gz XLDSEBOZYQOAHF-ULNQUZHKSA-N 0 3 441.535 3.600 1 0 IHAFHN COc1ccc(CN2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c2ccccc12 ZINC000012079707 562980820 /nfs/dbraw/zinc/98/08/20/562980820.db2.gz NCXSWEJEGNUSAF-FQEVSTJZSA-N 0 3 433.556 3.949 1 0 IHAFHN Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc([O-])cc(C(=O)N(C)C)c2)c1F ZINC000013474037 562988596 /nfs/dbraw/zinc/98/85/96/562988596.db2.gz DQJSVLMAPDQKOZ-UHFFFAOYSA-N 0 3 442.422 3.944 1 0 IHAFHN COc1cccc2cc(C(=O)NCCCCN3CCN(c4nc5ccccc5[nH]4)CC3)oc21 ZINC000013679074 563000794 /nfs/dbraw/zinc/00/07/94/563000794.db2.gz BGNLEFFBMRBOQF-UHFFFAOYSA-N 0 3 447.539 3.650 1 0 IHAFHN CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000013687587 563001223 /nfs/dbraw/zinc/00/12/23/563001223.db2.gz SEOCTGAGHDHXGZ-XMMPIXPASA-N 0 3 447.623 3.738 1 0 IHAFHN COc1ccc([C@@H]2[C@@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104111 563023569 /nfs/dbraw/zinc/02/35/69/563023569.db2.gz UWUUTKKGLWWIFR-LOSJGSFVSA-N 0 3 449.595 3.986 1 0 IHAFHN COC(=O)C1=CCCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027553281 563043560 /nfs/dbraw/zinc/04/35/60/563043560.db2.gz QXQKGNURVHRKFL-QGZVFWFLSA-N 0 3 425.356 3.722 1 0 IHAFHN CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000034047110 563085369 /nfs/dbraw/zinc/08/53/69/563085369.db2.gz YPUJWISVZVZVNU-IBGZPJMESA-N 0 3 430.932 3.508 1 0 IHAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@H]2c2ccccc2)CC1 ZINC000040646448 563105840 /nfs/dbraw/zinc/10/58/40/563105840.db2.gz NMJWDYVOSVBLEX-PHWXZADTSA-N 0 3 430.596 3.767 1 0 IHAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045256433 563127350 /nfs/dbraw/zinc/12/73/50/563127350.db2.gz CQEQWCFWGUVTQH-YJBOKZPZSA-N 0 3 434.565 3.625 1 0 IHAFHN COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1 ZINC000049021969 563135742 /nfs/dbraw/zinc/13/57/42/563135742.db2.gz AVTONHYDPSFOLQ-HTAPYJJXSA-N 0 3 425.558 3.543 1 0 IHAFHN C[C@@H]1CN([C@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C[C@H](C)N1C1CCC1 ZINC000058590840 563145438 /nfs/dbraw/zinc/14/54/38/563145438.db2.gz ZICGCWZRKDXTNP-GLDPYIMESA-N 0 3 434.563 3.897 1 0 IHAFHN O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn32)cc1)N1CCC[C@@H]1CN1CCCC1 ZINC000058591385 563145539 /nfs/dbraw/zinc/14/55/39/563145539.db2.gz BDKNLPOMCCBPEW-JOCHJYFZSA-N 0 3 444.583 3.919 1 0 IHAFHN CN[C@@H](C)C(=O)N[C@H]1CCCCN(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1=O ZINC000064654153 563156548 /nfs/dbraw/zinc/15/65/48/563156548.db2.gz IXLIUXUGZNWEAQ-RXVVDRJESA-N 0 3 446.551 3.614 1 0 IHAFHN CCN1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181226 563167169 /nfs/dbraw/zinc/16/71/69/563167169.db2.gz CTVXXXLPYWOUHW-IBGZPJMESA-N 0 3 434.544 3.658 1 0 IHAFHN CC(C)(C)NC(=O)NCCN1CCC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095587117 563189358 /nfs/dbraw/zinc/18/93/58/563189358.db2.gz OVWZOKIZJAFDHH-AWEZNQCLSA-N 0 3 429.392 3.533 1 0 IHAFHN COC[C@@H](C)NCc1cc2ccc(OC)cc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000012026074 536550871 /nfs/dbraw/zinc/55/08/71/536550871.db2.gz ACIFSDKVAYNCNV-GOSISDBHSA-N 0 3 438.547 3.834 1 0 IHAFHN O[C@H]1Cc2cccc(I)c2C[C@@H]1N1CCC(c2ccccc2)CC1 ZINC000004634231 562943461 /nfs/dbraw/zinc/94/34/61/562943461.db2.gz FHYAUNJNVMGZQN-SFTDATJTSA-N 0 3 433.333 3.999 1 0 IHAFHN COc1ccc(CN2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c2ccccc12 ZINC000012079706 562980795 /nfs/dbraw/zinc/98/07/95/562980795.db2.gz NCXSWEJEGNUSAF-HXUWFJFHSA-N 0 3 433.556 3.949 1 0 IHAFHN CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737066 563002439 /nfs/dbraw/zinc/00/24/39/563002439.db2.gz AGKVXTQIBHAKGE-LJQANCHMSA-N 0 3 428.573 3.810 1 0 IHAFHN NC(=[NH2+])c1ccc(-c2csc(NC3CCN([C@@H](C(=O)[O-])c4ccccc4)CC3)n2)cc1 ZINC000013765819 563005627 /nfs/dbraw/zinc/00/56/27/563005627.db2.gz OMAAYMHIBIRDCS-HXUWFJFHSA-N 0 3 435.553 3.796 1 0 IHAFHN Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019343839 563022561 /nfs/dbraw/zinc/02/25/61/563022561.db2.gz TVTTUIXLOHKOCR-QFIPXVFZSA-N 0 3 440.592 3.962 3 0 IHAFHN Cn1nc(C2=CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000026495823 563032616 /nfs/dbraw/zinc/03/26/16/563032616.db2.gz MWMKLQFOQVUILF-QHCPKHFHSA-N 0 3 434.515 3.605 1 0 IHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)O2 ZINC000027426238 563042242 /nfs/dbraw/zinc/04/22/42/563042242.db2.gz CAEMWTIZSYCXJB-DVECYGJZSA-N 0 3 440.565 3.979 1 0 IHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)O2 ZINC000027426238 563042244 /nfs/dbraw/zinc/04/22/44/563042244.db2.gz CAEMWTIZSYCXJB-DVECYGJZSA-N 0 3 440.565 3.979 1 0 IHAFHN COc1ccccc1N1CCN(CC[C@H]2OCCCc3cc(OC)c(OC)cc32)CC1 ZINC000027730658 563046127 /nfs/dbraw/zinc/04/61/27/563046127.db2.gz BWDQPBYAJZQXEG-JOCHJYFZSA-N 0 3 426.557 3.929 1 0 IHAFHN COc1ccc([C@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027734910 563046331 /nfs/dbraw/zinc/04/63/31/563046331.db2.gz KIJGKBAEJLZRTN-WOJBJXKFSA-N 0 3 432.517 3.508 1 0 IHAFHN COC(=O)CN1c2ccccc2C2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000028527326 563057049 /nfs/dbraw/zinc/05/70/49/563057049.db2.gz DCWFNQNFMSENOI-UHFFFAOYSA-N 0 3 432.442 3.759 1 0 IHAFHN COC(=O)c1coc2c1C(=O)C[C@H](CN1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040866996 563108888 /nfs/dbraw/zinc/10/88/88/563108888.db2.gz HMILUIFVMYFSEQ-ZDUSSCGKSA-N 0 3 426.444 3.971 1 0 IHAFHN CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040933307 563112237 /nfs/dbraw/zinc/11/22/37/563112237.db2.gz GACNDIIZOZQWCU-UHFFFAOYSA-N 0 3 439.537 3.732 1 0 IHAFHN O=C(NC1CCC(N2CCN(c3cccc4[nH]ccc43)CC2)CC1)c1cc2cccnc2[nH]1 ZINC000045167320 563122353 /nfs/dbraw/zinc/12/23/53/563122353.db2.gz UYFZZHICWJACNW-UHFFFAOYSA-N 0 3 442.567 3.907 1 0 IHAFHN CN(C)CCNC(=O)Nc1ccc2c(c1)nccc2-c1c(-c2ccccn2)nn2c1CCC2 ZINC000045244952 563126318 /nfs/dbraw/zinc/12/63/18/563126318.db2.gz DPXLCXOTWYKETD-UHFFFAOYSA-N 0 3 441.539 3.790 1 0 IHAFHN CN1CCN(c2cccc3nc(CN(CC4CC4)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000045256396 563127329 /nfs/dbraw/zinc/12/73/29/563127329.db2.gz ZNYNQVPNMSPERK-QHCPKHFHSA-N 0 3 430.600 3.771 1 0 IHAFHN Cc1cccc(OCCCCN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 ZINC000048998905 563135091 /nfs/dbraw/zinc/13/50/91/563135091.db2.gz XIUAJWINJVZXDA-HSZRJFAPSA-N 0 3 430.499 3.544 1 0 IHAFHN CC(C)[C@H](NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)c(-c2ccccc2)s1 ZINC000066075469 563157411 /nfs/dbraw/zinc/15/74/11/563157411.db2.gz PHBRQOJJZGXNFW-LPHOPBHVSA-N 0 3 436.581 3.901 1 0 IHAFHN O=c1ccc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2[nH]1 ZINC000072111515 563163435 /nfs/dbraw/zinc/16/34/35/563163435.db2.gz ISUNUPFSUDXDKD-UHFFFAOYSA-N 0 3 439.531 3.858 1 0 IHAFHN O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1 ZINC000072112249 563163443 /nfs/dbraw/zinc/16/34/43/563163443.db2.gz VFOIGDCCMUEJDD-UHFFFAOYSA-N 0 3 441.547 3.901 1 0 IHAFHN O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(F)c12)C1CC1 ZINC000073138494 563168712 /nfs/dbraw/zinc/16/87/12/563168712.db2.gz ZGIDCXXYEXOUKL-OSPHWJPCSA-N 0 3 443.469 3.574 1 0 IHAFHN Cc1cnc(N2CCN[C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1 ZINC000084672327 563175554 /nfs/dbraw/zinc/17/55/54/563175554.db2.gz FZGAROJHPFTZQK-NRFANRHFSA-N 0 3 426.524 3.784 1 0 IHAFHN Cc1nn(S(=O)(=O)c2ccc(F)c(NC3CCN(C)CC3)c2)c2ccc(Cl)cc12 ZINC000095565999 563183399 /nfs/dbraw/zinc/18/33/99/563183399.db2.gz PISUOCIYCAQPMO-UHFFFAOYSA-N 0 3 436.940 3.880 1 0 IHAFHN CN1C[C@H](C(=O)Nc2ccccn2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095576459 563186071 /nfs/dbraw/zinc/18/60/71/563186071.db2.gz BNLNBQICFQHLMN-HAOIUOIRSA-N 0 3 441.535 3.600 1 0 IHAFHN CC(C)(C)OC(=O)NCC(=O)N(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1 ZINC000006010402 562945820 /nfs/dbraw/zinc/94/58/20/562945820.db2.gz CKJMXSMLMATIMK-UHFFFAOYSA-N 0 3 444.403 3.985 1 0 IHAFHN CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C ZINC000012078088 562980671 /nfs/dbraw/zinc/98/06/71/562980671.db2.gz HWRWKMDIWYPGQV-GOSISDBHSA-N 0 3 430.512 3.598 1 0 IHAFHN COc1ccc(C(=O)NC[C@H](C)Oc2cccnc2)cc1OC1CCN(C(C)C)CC1 ZINC000012308702 562981088 /nfs/dbraw/zinc/98/10/88/562981088.db2.gz BSZAGKQVZVHTGI-SFHVURJKSA-N 0 3 427.545 3.539 1 0 IHAFHN C[C@H]1NCCN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H]1C ZINC000013796217 563007369 /nfs/dbraw/zinc/00/73/69/563007369.db2.gz SXXBAKJGMRVJNF-KGLIPLIRSA-N 0 3 445.951 3.603 1 0 IHAFHN COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000013797336 563007510 /nfs/dbraw/zinc/00/75/10/563007510.db2.gz OMHXWRGUGZGUGA-XSBVVTFOSA-N 0 3 430.548 3.690 1 0 IHAFHN COc1ccc(NC(=O)NCCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000013813638 563009071 /nfs/dbraw/zinc/00/90/71/563009071.db2.gz ROHZYDZHQKABEJ-OAQYLSRUSA-N 0 3 425.529 3.759 1 0 IHAFHN CCN1CCC[C@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 ZINC000020181166 563023944 /nfs/dbraw/zinc/02/39/44/563023944.db2.gz RWUXXIGECWEONS-GFHXCNCHSA-N 0 3 439.556 3.906 1 0 IHAFHN O[C@H](Cn1cnc2ccccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576046 563033602 /nfs/dbraw/zinc/03/36/02/563033602.db2.gz VJQGEEWWQQUPMG-DEOSSOPVSA-N 0 3 426.564 3.804 1 0 IHAFHN C[C@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H](O)c1ccc([O-])c(C(=O)NCC(C)(C)C)c1 ZINC000026982128 563038490 /nfs/dbraw/zinc/03/84/90/563038490.db2.gz HPHCNCWHKYFUKD-IIBYNOLFSA-N 0 3 442.556 3.541 1 0 IHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)O2 ZINC000027426233 563042190 /nfs/dbraw/zinc/04/21/90/563042190.db2.gz CAEMWTIZSYCXJB-NTKDMRAZSA-N 0 3 440.565 3.979 1 0 IHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)O2 ZINC000027426233 563042193 /nfs/dbraw/zinc/04/21/93/563042193.db2.gz CAEMWTIZSYCXJB-NTKDMRAZSA-N 0 3 440.565 3.979 1 0 IHAFHN CC(C)(C)C(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000027643783 563045083 /nfs/dbraw/zinc/04/50/83/563045083.db2.gz SCGFBQVQYYMKJQ-UHFFFAOYSA-N 0 3 446.039 3.860 1 0 IHAFHN COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1 ZINC000027985538 563048786 /nfs/dbraw/zinc/04/87/86/563048786.db2.gz PCPQHGBAGOWPLH-GOSISDBHSA-N 0 3 429.948 3.583 1 0 IHAFHN COc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CCN(C)C)C4=O)c3[nH]2)cc1OC ZINC000028825873 563066340 /nfs/dbraw/zinc/06/63/40/563066340.db2.gz RWQSRAMFGPTUAB-UHFFFAOYSA-N 0 3 444.491 3.558 1 0 IHAFHN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028876268 563067609 /nfs/dbraw/zinc/06/76/09/563067609.db2.gz QNXBNMZKKDROGR-PMACEKPBSA-N 0 3 435.490 3.559 1 0 IHAFHN COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1c1ccc(O)cc1 ZINC000029325648 563078006 /nfs/dbraw/zinc/07/80/06/563078006.db2.gz LETDILBIJFPIPW-RPWUZVMVSA-N 0 3 437.492 3.959 1 0 IHAFHN Cc1ccc(OCCCCN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049114416 563138630 /nfs/dbraw/zinc/13/86/30/563138630.db2.gz JRVRAPFQNSIBJC-HSZRJFAPSA-N 0 3 430.499 3.544 1 0 IHAFHN CN(C)CCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 ZINC000049792374 563139874 /nfs/dbraw/zinc/13/98/74/563139874.db2.gz DOVACETXYXXOTL-SFHVURJKSA-N 0 3 447.564 3.697 1 0 IHAFHN C[NH+]1CCC(Nc2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3F)c2)CC1 ZINC000058594499 563145719 /nfs/dbraw/zinc/14/57/19/563145719.db2.gz IDKZYIGFCJKITN-UHFFFAOYSA-N 0 3 442.354 3.895 1 0 IHAFHN CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(F)c4)cn23)c1 ZINC000061896657 563147410 /nfs/dbraw/zinc/14/74/10/563147410.db2.gz DMMQNHGFUDKUPI-UHFFFAOYSA-N 0 3 445.498 3.667 3 0 IHAFHN COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000064311472 563152649 /nfs/dbraw/zinc/15/26/49/563152649.db2.gz UOAMDMGCBWZRMH-YJBOKZPZSA-N 0 3 443.931 3.900 1 0 IHAFHN COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000064311472 563152651 /nfs/dbraw/zinc/15/26/51/563152651.db2.gz UOAMDMGCBWZRMH-YJBOKZPZSA-N 0 3 443.931 3.900 1 0 IHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3OCc3nccn3-4)CC2)n1 ZINC000064553656 563155835 /nfs/dbraw/zinc/15/58/35/563155835.db2.gz LHWYHPOPXMPQGV-UHFFFAOYSA-N 0 3 425.536 3.986 1 0 IHAFHN Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2N(C)C)c1 ZINC000066080305 563157924 /nfs/dbraw/zinc/15/79/24/563157924.db2.gz KDBFNHMKECCCDH-UHFFFAOYSA-N 0 3 447.930 3.682 1 0 IHAFHN CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000071282347 563161494 /nfs/dbraw/zinc/16/14/94/563161494.db2.gz FWRCIZRDCWWLEA-UHFFFAOYSA-N 0 3 437.487 3.645 1 0 IHAFHN CCN(CC)CCOc1ccc2c(c1)S(=O)(=O)c1cc(OCCN(CC)CC)ccc1-2 ZINC000082154680 563173524 /nfs/dbraw/zinc/17/35/24/563173524.db2.gz IEYIIJMTZDSVDX-UHFFFAOYSA-N 0 3 446.613 3.941 1 0 IHAFHN Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCN(C)CC3)CNC4=O)ccn2)cc1C ZINC000082157981 563173860 /nfs/dbraw/zinc/17/38/60/563173860.db2.gz OAVAWUCQTZYDRR-UHFFFAOYSA-N 0 3 443.551 3.653 1 0 IHAFHN COc1ccc(S(=O)(=O)n2nc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1 ZINC000095579933 563187213 /nfs/dbraw/zinc/18/72/13/563187213.db2.gz HBPLBLIVRSGSGY-UHFFFAOYSA-N 0 3 448.976 3.750 1 0 IHAFHN CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1 ZINC000095590555 563190099 /nfs/dbraw/zinc/19/00/99/563190099.db2.gz DIKKTLPJDURHSW-UHFFFAOYSA-N 0 3 446.639 3.929 1 0 IHAFHN C[S@@](=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000013782344 563006791 /nfs/dbraw/zinc/00/67/91/563006791.db2.gz DNCAKXFLZHRVPT-NDEPHWFRSA-N 0 3 440.396 3.768 1 0 IHAFHN COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccc4nonc4c3)CC2)cc1 ZINC000014961715 563016205 /nfs/dbraw/zinc/01/62/05/563016205.db2.gz DSCGTFMDAAXAES-UHFFFAOYSA-N 0 3 432.484 3.517 3 0 IHAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cc(F)cc(F)c3)CC2)CC1 ZINC000022926674 563025953 /nfs/dbraw/zinc/02/59/53/563025953.db2.gz IKWOVHHKALJFJY-UHFFFAOYSA-N 0 3 430.495 3.642 1 0 IHAFHN COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1 ZINC000027980358 563048570 /nfs/dbraw/zinc/04/85/70/563048570.db2.gz PCPQHGBAGOWPLH-SFHVURJKSA-N 0 3 429.948 3.583 1 0 IHAFHN O=C1COc2ccc(OC[C@H]3CCCN(CCOc4cccc5ncccc54)C3)cc2N1 ZINC000028346470 563053074 /nfs/dbraw/zinc/05/30/74/563053074.db2.gz GSVHGSRBVFHNTM-SFHVURJKSA-N 0 3 433.508 3.736 1 0 IHAFHN COC(=O)CN1c2ccccc2C2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000028528378 563057161 /nfs/dbraw/zinc/05/71/61/563057161.db2.gz GYQHSQVYENCZDE-UHFFFAOYSA-N 0 3 432.442 3.759 1 0 IHAFHN COc1ccc2c(c1)C[C@H](CC(=O)NCCCN1CCC3(CCc4ccccc43)CC1)C2=O ZINC000028569276 563058714 /nfs/dbraw/zinc/05/87/14/563058714.db2.gz GPKMACNWBYWTPW-JOCHJYFZSA-N 0 3 446.591 3.927 1 0 IHAFHN CC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000038941309 563098585 /nfs/dbraw/zinc/09/85/85/563098585.db2.gz ZNGBERDSXISIEA-IBGZPJMESA-N 0 3 448.922 3.647 1 0 IHAFHN COc1ccc(Cc2cc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1 ZINC000040848371 563107798 /nfs/dbraw/zinc/10/77/98/563107798.db2.gz MQXZMCFKDGKCJL-UHFFFAOYSA-N 0 3 432.524 3.767 1 0 IHAFHN CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1 ZINC000045375197 563133703 /nfs/dbraw/zinc/13/37/03/563133703.db2.gz NUXMDKWZVUQHTP-UHFFFAOYSA-N 0 3 449.477 3.600 1 0 IHAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C)cc3F)C2)n1C ZINC000049046414 563136576 /nfs/dbraw/zinc/13/65/76/563136576.db2.gz QVNYQMPOJPXEFQ-AOMKIAJQSA-N 0 3 427.549 3.982 1 0 IHAFHN CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccnc4C3=O)CC2)CC1 ZINC000052634951 563140827 /nfs/dbraw/zinc/14/08/27/563140827.db2.gz BXZWRAYRDLNDSN-UHFFFAOYSA-N 0 3 448.567 3.598 1 0 IHAFHN COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000064321100 563152731 /nfs/dbraw/zinc/15/27/31/563152731.db2.gz LDXRVNCFKKSLBP-YJBOKZPZSA-N 0 3 443.931 3.900 1 0 IHAFHN COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)[nH]n1 ZINC000064321100 563152732 /nfs/dbraw/zinc/15/27/32/563152732.db2.gz LDXRVNCFKKSLBP-YJBOKZPZSA-N 0 3 443.931 3.900 1 0 IHAFHN O=C1c2cc(O[C@@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21 ZINC000082157327 563173767 /nfs/dbraw/zinc/17/37/67/563173767.db2.gz APEMGXJASZBCBS-CLJLJLNGSA-N 0 3 430.548 3.844 1 0 IHAFHN Cc1cccc(C)c1NC(=O)[C@@H](c1ccnc2ccccc21)N1CCN(CCN(C)C)CC1 ZINC000095599507 563192450 /nfs/dbraw/zinc/19/24/50/563192450.db2.gz TYAJJRAGRLFXBW-AREMUKBSSA-N 0 3 445.611 3.711 3 0 IHAFHN CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737064 563002419 /nfs/dbraw/zinc/00/24/19/563002419.db2.gz AGKVXTQIBHAKGE-IBGZPJMESA-N 0 3 428.573 3.810 1 0 IHAFHN C=C1N=C(C)C(C(=O)OCCOC)[C@H](/C=C/c2ccccc2OC)C1C(=O)OCCOC ZINC000019995740 563023366 /nfs/dbraw/zinc/02/33/66/563023366.db2.gz UULRXMRCEBQSQQ-RNUYPXFPSA-N 0 3 445.512 3.695 1 0 IHAFHN O[C@H]1Cc2cccc(I)c2C[C@H]1N1CCC(c2ccccc2)CC1 ZINC000026180457 563029663 /nfs/dbraw/zinc/02/96/63/563029663.db2.gz FHYAUNJNVMGZQN-RTWAWAEBSA-N 0 3 433.333 3.999 1 0 IHAFHN O=C1COc2ccc(OC[C@@H]3CCCN(CCOc4cccc5ncccc54)C3)cc2N1 ZINC000028346462 563053077 /nfs/dbraw/zinc/05/30/77/563053077.db2.gz GSVHGSRBVFHNTM-GOSISDBHSA-N 0 3 433.508 3.736 1 0 IHAFHN CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Cc4ccc(Cl)cc4)cc(c32)C1=O ZINC000028712235 563062884 /nfs/dbraw/zinc/06/28/84/563062884.db2.gz WJPLSQVASRRDDI-UHFFFAOYSA-N 0 3 435.911 3.832 1 0 IHAFHN C[C@@H]1CN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@H](C)[NH2+]1 ZINC000029048383 563072865 /nfs/dbraw/zinc/07/28/65/563072865.db2.gz JHUJONPWZQSLDC-LYZSPRISSA-N 0 3 442.519 3.856 1 0 IHAFHN COc1ccc2c(c1)[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000029391111 563078956 /nfs/dbraw/zinc/07/89/56/563078956.db2.gz XXJYEXQZTBPUJV-JXFKEZNVSA-N 0 3 447.560 3.575 1 0 IHAFHN COc1cc(-n2ccnc(CCCc3ccccc3)c2=O)ccc1OCCN1CCCC1 ZINC000040395065 563100613 /nfs/dbraw/zinc/10/06/13/563100613.db2.gz DMXCMVHRPXVCAT-UHFFFAOYSA-N 0 3 433.552 3.891 1 0 IHAFHN COc1cc2c(cc1OCCN(C)C)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040935926 563112784 /nfs/dbraw/zinc/11/27/84/563112784.db2.gz AZNVGEUTVWCXBA-UHFFFAOYSA-N 0 3 432.883 3.819 1 0 IHAFHN c1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc2[nH]1 ZINC000062225165 563152187 /nfs/dbraw/zinc/15/21/87/563152187.db2.gz RASKZKNLDKDROK-RUZDIDTESA-N 0 3 441.583 3.852 1 0 IHAFHN OC1(c2cn(C[C@@H]3Cc4c5ccccc5[nH]c4CN3)nn2)c2ccccc2-c2ccccc21 ZINC000064527103 563154510 /nfs/dbraw/zinc/15/45/10/563154510.db2.gz HFLREVRVOAIRHL-KRWDZBQOSA-N 0 3 433.515 3.739 1 0 IHAFHN NCc1cc(C(N)=O)ccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066100358 563158216 /nfs/dbraw/zinc/15/82/16/563158216.db2.gz VLCQJPKCYCQUAO-HSZRJFAPSA-N 0 3 440.551 3.595 1 0 IHAFHN CCCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1 ZINC000072176901 563165778 /nfs/dbraw/zinc/16/57/78/563165778.db2.gz UYQDCXTWCKGKKY-SJORKVTESA-N 0 3 442.514 3.567 1 0 IHAFHN COc1ccc2c(C)cn(S(=O)(=O)c3ccc(OC)c(NC4CCN(C)CC4)c3)c2c1 ZINC000095577457 563186203 /nfs/dbraw/zinc/18/62/03/563186203.db2.gz RXFRUGMTZDFIIV-UHFFFAOYSA-N 0 3 443.569 3.710 1 0 IHAFHN COc1ccc2c(c1)CC[C@@]2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)n1 ZINC000096168404 563195316 /nfs/dbraw/zinc/19/53/16/563195316.db2.gz FNZBCPXUDIYPTM-QFIPXVFZSA-N 0 3 446.473 3.745 1 0 IHAFHN COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(C)cc3)C1)CC2 ZINC000013558938 562993684 /nfs/dbraw/zinc/99/36/84/562993684.db2.gz BGISCTXGJOCZFN-OAQYLSRUSA-N 0 3 438.568 3.944 1 0 IHAFHN COc1ccc([C@H]2Cc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650814 562999132 /nfs/dbraw/zinc/99/91/32/562999132.db2.gz AOBXUPYKBAJUGA-GCJKJVERSA-N 0 3 430.932 3.515 1 0 IHAFHN CC(=O)Oc1cc2c(CCN3CCN(c4cc(C)ccn4)CC3)c(C)n3c2c(c1)CCC3 ZINC000013740422 563003050 /nfs/dbraw/zinc/00/30/50/563003050.db2.gz ZTELHCNXPXEJMV-UHFFFAOYSA-N 0 3 432.568 3.889 1 0 IHAFHN OCc1n[nH]nc1-c1ccc2c(c1)[nH]nc2-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1 ZINC000014949274 563015545 /nfs/dbraw/zinc/01/55/45/563015545.db2.gz DABXYMYBOCROGP-UHFFFAOYSA-N 0 3 445.502 3.923 1 0 IHAFHN Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019343836 563022555 /nfs/dbraw/zinc/02/25/55/563022555.db2.gz TVTTUIXLOHKOCR-JOCHJYFZSA-N 0 3 440.592 3.962 3 0 IHAFHN O[C@@H]1CCCN(CCCNc2nc(Nc3cccc4nsnc43)nc3ccccc32)C1 ZINC000029203142 563076357 /nfs/dbraw/zinc/07/63/57/563076357.db2.gz GFJLAHMNNYVTLF-OAHLLOKOSA-N 0 3 435.557 3.637 1 0 IHAFHN CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000029405097 563079394 /nfs/dbraw/zinc/07/93/94/563079394.db2.gz IOWFHQFWJPQFCU-QGWGWZPUSA-N 0 3 436.936 3.710 1 0 IHAFHN O[C@@H](COc1ccccc1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000029566580 563082664 /nfs/dbraw/zinc/08/26/64/563082664.db2.gz KEIMGTXXADBIOY-XMMPIXPASA-N 0 3 428.576 3.932 1 0 IHAFHN COc1cccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 ZINC000038347006 563097488 /nfs/dbraw/zinc/09/74/88/563097488.db2.gz VSHFJDFDEHUHMG-HTAPYJJXSA-N 0 3 425.558 3.543 1 0 IHAFHN COc1ccc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1 ZINC000040937414 563112942 /nfs/dbraw/zinc/11/29/42/563112942.db2.gz WSMCZNNPUSMLHD-UHFFFAOYSA-N 0 3 431.540 3.534 1 0 IHAFHN c1ccc2c(c1)c1c(n2CCc2nnn(CCN3CCCC3)n2)-c2ccccc2OCC1 ZINC000042892044 563116105 /nfs/dbraw/zinc/11/61/05/563116105.db2.gz DRXOOPBYFXWUOY-UHFFFAOYSA-N 0 3 428.540 3.568 1 0 IHAFHN Cc1cc(NC(=O)c2cn3c(n2)nc(C)c(CN)c3-c2ccc(Cl)cc2Cl)n(C)n1 ZINC000058592621 563145640 /nfs/dbraw/zinc/14/56/40/563145640.db2.gz BVKYXWNXHBSXKO-UHFFFAOYSA-N 0 3 444.326 3.764 1 0 IHAFHN O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1F)N1CCCC1 ZINC000059112835 563146230 /nfs/dbraw/zinc/14/62/30/563146230.db2.gz PSOYZSZZNCJMRX-UHFFFAOYSA-N 0 3 435.543 3.823 1 0 IHAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1F)S2 ZINC000095555150 563181317 /nfs/dbraw/zinc/18/13/17/563181317.db2.gz GJOKBHBAUQVYFQ-UTKZUKDTSA-N 0 3 427.545 3.695 1 0 IHAFHN Cc1nc2ccc(C(=O)NCCN3CCCC3)cc2n2c1nnc2-c1ccccc1Cl ZINC000095594727 563191106 /nfs/dbraw/zinc/19/11/06/563191106.db2.gz KTVOIZSPBSYWIC-UHFFFAOYSA-N 0 3 434.931 3.732 1 0 IHAFHN CNCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1 ZINC000003594926 562936730 /nfs/dbraw/zinc/93/67/30/562936730.db2.gz GCXUCNABIJKMRC-UHFFFAOYSA-N 0 3 433.468 3.931 1 0 IHAFHN COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccccc3N(C)C)O2)CC1 ZINC000011995276 562980222 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COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cn4ccc(C)cc4n2)CCO3)C1 ZINC000012030393 562980534 /nfs/dbraw/zinc/98/05/34/562980534.db2.gz FXSJEDRLEILPCC-OAQYLSRUSA-N 0 3 448.567 3.536 1 0 IHAFHN CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 ZINC000013444759 562986890 /nfs/dbraw/zinc/98/68/90/562986890.db2.gz SKDLGPGMOATMSN-HSZRJFAPSA-N 0 3 431.621 3.736 1 0 IHAFHN CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000013596760 562996643 /nfs/dbraw/zinc/99/66/43/562996643.db2.gz YNZCCURMXWWPLY-UHFFFAOYSA-N 0 3 432.568 3.778 3 0 IHAFHN CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641548 562998421 /nfs/dbraw/zinc/99/84/21/562998421.db2.gz KPLNDKPZUNFKAQ-UHFFFAOYSA-N 0 3 432.572 3.931 1 0 IHAFHN CC(C)Oc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1 ZINC000013743829 563003730 /nfs/dbraw/zinc/00/37/30/563003730.db2.gz GGAUGSHUWKTQAH-UHFFFAOYSA-N 0 3 438.616 3.690 1 0 IHAFHN NC(=[NH2+])c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)[O-])CC3)n2)cc1 ZINC000013765836 563005603 /nfs/dbraw/zinc/00/56/03/563005603.db2.gz WCTQMYKQMWXKOY-UHFFFAOYSA-N 0 3 449.580 3.650 1 0 IHAFHN C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@@H](C)CN1 ZINC000013796200 563007340 /nfs/dbraw/zinc/00/73/40/563007340.db2.gz GAQHMGYYEGQCRH-KBPBESRZSA-N 0 3 445.951 3.603 1 0 IHAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@@H]21 ZINC000013807860 563008733 /nfs/dbraw/zinc/00/87/33/563008733.db2.gz BGHNZJFYSHXJFO-HNAYVOBHSA-N 0 3 431.492 3.519 1 0 IHAFHN CCCN1CCN(CCCNC(=O)c2ccc3c(c2)nc2c(c3Cl)CCCC2)CC1 ZINC000020286842 563024397 /nfs/dbraw/zinc/02/43/97/563024397.db2.gz BUWIVHUIKBQDRY-UHFFFAOYSA-N 0 3 429.008 3.915 3 0 IHAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(F)c3F)CC2)CC1 ZINC000022926671 563025934 /nfs/dbraw/zinc/02/59/34/563025934.db2.gz FBOJJARAXFVZLD-UHFFFAOYSA-N 0 3 430.495 3.642 1 0 IHAFHN Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026668855 563035272 /nfs/dbraw/zinc/03/52/72/563035272.db2.gz 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ZINC000045189313 563123209 /nfs/dbraw/zinc/12/32/09/563123209.db2.gz CDHCGELEODEFBI-UHFFFAOYSA-N 0 3 435.959 3.738 1 0 IHAFHN COc1ccc2nccc([C@H](O)CN3CCC(NCc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045193102 563123953 /nfs/dbraw/zinc/12/39/53/563123953.db2.gz RXISBZQAIHBBBJ-HSZRJFAPSA-N 0 3 449.530 3.546 1 0 IHAFHN Cc1ccc(C(=O)Nc2ccnc(N(C)C3CCN(Cc4cccc(O)c4)CC3)c2)cn1 ZINC000045193487 563124091 /nfs/dbraw/zinc/12/40/91/563124091.db2.gz AFNBDNUCAMVNSY-UHFFFAOYSA-N 0 3 431.540 3.844 1 0 IHAFHN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCN2CCCC2)n1 ZINC000045230847 563126229 /nfs/dbraw/zinc/12/62/29/563126229.db2.gz RAJYHZHMEMJDIS-QHCPKHFHSA-N 0 3 444.583 3.955 1 0 IHAFHN CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4F)cn23)c1 ZINC000061903896 563148026 /nfs/dbraw/zinc/14/80/26/563148026.db2.gz BJXFUMUBSYQNQM-UHFFFAOYSA-N 0 3 445.498 3.667 3 0 IHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CF)c2)CC1 ZINC000064528471 563154876 /nfs/dbraw/zinc/15/48/76/563154876.db2.gz BOKNVVDKNIATDN-XZOQPEGZSA-N 0 3 448.529 3.899 1 0 IHAFHN O=c1cc(OCCOc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1 ZINC000066251412 563159964 /nfs/dbraw/zinc/15/99/64/563159964.db2.gz BMCQCQBJDOTTHX-UHFFFAOYSA-N 0 3 438.499 3.909 1 0 IHAFHN COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072175033 563165342 /nfs/dbraw/zinc/16/53/42/563165342.db2.gz WDDCSCYJPKDFON-UHFFFAOYSA-N 0 3 435.919 3.607 1 0 IHAFHN CN1CC[C@]23Cc4nc5cccc(C(F)(F)F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095558753 563181862 /nfs/dbraw/zinc/18/18/62/563181862.db2.gz CQJGLYPYRSUYPN-WXFUMESZSA-N 0 3 440.465 3.987 1 0 IHAFHN O=C(Nc1ccccc1COCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000095574961 563185520 /nfs/dbraw/zinc/18/55/20/563185520.db2.gz QBTMCFACBFWXTL-HSZRJFAPSA-N 0 3 437.515 3.884 1 0 IHAFHN CN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000000590859 562918349 /nfs/dbraw/zinc/91/83/49/562918349.db2.gz SEZYIMBIPCRNQL-UHFFFAOYSA-N 0 3 433.899 3.932 1 0 IHAFHN OCCCNCc1cc2ccc(F)cc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000011786889 562979297 /nfs/dbraw/zinc/97/92/97/562979297.db2.gz ITENZFOIEBZTCU-UHFFFAOYSA-N 0 3 428.939 3.826 1 0 IHAFHN COc1ccccc1[C@@H]1Cc2cc(Cl)ccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O ZINC000013450721 562987312 /nfs/dbraw/zinc/98/73/12/562987312.db2.gz NWNGXIVUVIPBLD-SIKLNZKXSA-N 0 3 430.932 3.515 1 0 IHAFHN COc1cccc2c1CC[C@H]1CN(CCN3Cc4cc(OC)c(OC)cc4NC3=O)C[C@@H]21 ZINC000013863042 563013178 /nfs/dbraw/zinc/01/31/78/563013178.db2.gz HJYOVHVIYFAHDI-OXJNMPFZSA-N 0 3 437.540 3.722 1 0 IHAFHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O ZINC000015564666 563017865 /nfs/dbraw/zinc/01/78/65/563017865.db2.gz GLSIDGMLMYKUHZ-UHFFFAOYSA-N 0 3 441.325 3.950 1 0 IHAFHN O[C@@H](Cn1cnc2ccccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576047 563033626 /nfs/dbraw/zinc/03/36/26/563033626.db2.gz VJQGEEWWQQUPMG-XMMPIXPASA-N 0 3 426.564 3.804 1 0 IHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(Cc3sc(N)nc3O)cc1)O2 ZINC000027426224 563042174 /nfs/dbraw/zinc/04/21/74/563042174.db2.gz CAEMWTIZSYCXJB-YADARESESA-N 0 3 440.565 3.979 1 0 IHAFHN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(CC3SC(N)=NC3=O)cc1)O2 ZINC000027426224 563042177 /nfs/dbraw/zinc/04/21/77/563042177.db2.gz CAEMWTIZSYCXJB-YADARESESA-N 0 3 440.565 3.979 1 0 IHAFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCC2(CC1)OCCO2 ZINC000027553276 563043570 /nfs/dbraw/zinc/04/35/70/563043570.db2.gz RDCFOCHNIDSNRC-KRWDZBQOSA-N 0 3 427.372 3.756 1 0 IHAFHN CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc(N)c1 ZINC000027746128 563046677 /nfs/dbraw/zinc/04/66/77/563046677.db2.gz VSCAXFHHZFYAIN-LOSJGSFVSA-N 0 3 429.564 3.667 1 0 IHAFHN CC(C)(C)c1cc(I)c(OS(=O)(=O)c2ccccc2)c(CN)c1 ZINC000027855830 563047385 /nfs/dbraw/zinc/04/73/85/563047385.db2.gz KWQVQUITNRXLLO-UHFFFAOYSA-N 0 3 445.322 3.815 1 0 IHAFHN COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818118 563064811 /nfs/dbraw/zinc/06/48/11/563064811.db2.gz UESRDXOTUAFPQL-MHZLTWQESA-N 0 3 435.612 3.821 1 0 IHAFHN C[C@@H]1CN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@@H](C)[NH2+]1 ZINC000029048380 563072853 /nfs/dbraw/zinc/07/28/53/563072853.db2.gz JHUJONPWZQSLDC-VIYUYKEISA-N 0 3 442.519 3.856 1 0 IHAFHN COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@H]21 ZINC000034800969 563087358 /nfs/dbraw/zinc/08/73/58/563087358.db2.gz BGHNZJFYSHXJFO-BEFAXECRSA-N 0 3 431.492 3.519 1 0 IHAFHN c1ccc2c(c1)c1c(n2CCc2nnn(CCN3CCCCC3)n2)-c2ccccc2OCC1 ZINC000040421900 563102364 /nfs/dbraw/zinc/10/23/64/563102364.db2.gz CVWVQONXYPVONT-UHFFFAOYSA-N 0 3 442.567 3.958 1 0 IHAFHN CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCCN(C)C ZINC000040878885 563109682 /nfs/dbraw/zinc/10/96/82/563109682.db2.gz SRUDYSRMYFRMFY-UHFFFAOYSA-N 0 3 438.553 3.508 1 0 IHAFHN FC(F)(F)c1ccc(N2CCN(c3n[nH]c(Cc4ccccc4)c4ncnc3-4)CC2)nc1 ZINC000040976778 563115408 /nfs/dbraw/zinc/11/54/08/563115408.db2.gz XPUXVKSBEIUMDI-UHFFFAOYSA-N 0 3 439.445 3.684 1 0 IHAFHN CN(C)[C@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccn3)cc2)C1 ZINC000045364363 563132957 /nfs/dbraw/zinc/13/29/57/563132957.db2.gz LFMGOFHMNMYPPI-NRFANRHFSA-N 0 3 425.536 3.923 1 0 IHAFHN CC(C)c1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000049035994 563136376 /nfs/dbraw/zinc/13/63/76/563136376.db2.gz HTODTPFUFZLFBO-FQEVSTJZSA-N 0 3 436.552 3.558 1 0 IHAFHN CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccncc4C3=O)CC2)CC1 ZINC000052634953 563140846 /nfs/dbraw/zinc/14/08/46/563140846.db2.gz TVYZZMXYQYLCHO-UHFFFAOYSA-N 0 3 448.567 3.598 1 0 IHAFHN C[C@@H]1CN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C[C@H](C)N1C1CCC1 ZINC000062224989 563152205 /nfs/dbraw/zinc/15/22/05/563152205.db2.gz ZICGCWZRKDXTNP-YDIMBITNSA-N 0 3 434.563 3.897 1 0 IHAFHN O=c1[nH]c2ccccc2n1C1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 ZINC000072112336 563163420 /nfs/dbraw/zinc/16/34/20/563163420.db2.gz LETHKPPNRMMQLD-UHFFFAOYSA-N 0 3 434.540 3.710 1 0 IHAFHN Cc1cc(O)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073198448 563169979 /nfs/dbraw/zinc/16/99/79/563169979.db2.gz WWGGVYTUKPJKPA-AATRIKPKSA-N 0 3 430.512 3.721 1 0 IHAFHN CN(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 ZINC000084732506 563178776 /nfs/dbraw/zinc/17/87/76/563178776.db2.gz QZQYLBAKQQZEPK-SFHVURJKSA-N 0 3 434.552 3.837 1 0 IHAFHN Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 ZINC000095872144 563194670 /nfs/dbraw/zinc/19/46/70/563194670.db2.gz QXOMSULLTMTKRP-GMQQYTKMSA-N 0 3 428.580 3.877 1 0 IHAFHN Cc1nc2ccc(C(=O)NC[C@@H]3CCC4(CCN(Cc5cccnc5)CC4)O3)cc2nc1C ZINC000011995321 562980203 /nfs/dbraw/zinc/98/02/03/562980203.db2.gz BIVATGDNVBWIIF-QFIPXVFZSA-N 0 3 445.567 3.585 1 0 IHAFHN CC(C)c1c(C(=O)N(C)C[C@@H]2CCCN(C)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012121604 562980774 /nfs/dbraw/zinc/98/07/74/562980774.db2.gz LLVCYZIMXUPMAF-QGZVFWFLSA-N 0 3 438.601 3.928 1 0 IHAFHN C[C@@H]1NCCN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H]1C ZINC000013796214 563007423 /nfs/dbraw/zinc/00/74/23/563007423.db2.gz SXXBAKJGMRVJNF-KBPBESRZSA-N 0 3 445.951 3.603 1 0 IHAFHN COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807846 563008596 /nfs/dbraw/zinc/00/85/96/563008596.db2.gz ZDDVINUQFJEMFL-DNVCBOLYSA-N 0 3 447.560 3.575 1 0 IHAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807844 563008636 /nfs/dbraw/zinc/00/86/36/563008636.db2.gz ZDDVINUQFJEMFL-HNAYVOBHSA-N 0 3 447.560 3.575 1 0 IHAFHN CCN(CCN(C)C)C(=O)c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1 ZINC000014974725 563016785 /nfs/dbraw/zinc/01/67/85/563016785.db2.gz BNVJXUKXMSVXHJ-UHFFFAOYSA-N 0 3 447.564 3.737 1 0 IHAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCC3)cc2)c2cc(Br)ccc21 ZINC000018068793 563022190 /nfs/dbraw/zinc/02/21/90/563022190.db2.gz JFEKAVPMVOLVTH-UNOMPAQXSA-N 0 3 426.314 3.768 1 0 in-vivo IHAFHN O[C@@H]1CCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927518 563026193 /nfs/dbraw/zinc/02/61/93/563026193.db2.gz UBLMDZRUCWDZNJ-XUZZJYLKSA-N 0 3 430.539 3.849 1 0 IHAFHN C[C@@H](CN(C)C)Cn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 ZINC000027326247 563041634 /nfs/dbraw/zinc/04/16/34/563041634.db2.gz ONUPJWZPUKHDKJ-AWEZNQCLSA-N 0 3 444.366 3.890 1 0 IHAFHN CC1(C)CC(=O)N(CCCCN2CCN(c3ncccc3-c3ccccc3)CC2)C(=O)C1 ZINC000027711667 563045638 /nfs/dbraw/zinc/04/56/38/563045638.db2.gz WXONACZIXYFYMN-UHFFFAOYSA-N 0 3 434.584 3.826 1 0 IHAFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC=O)cc1 ZINC000027730706 563046064 /nfs/dbraw/zinc/04/60/64/563046064.db2.gz VWJOIQMPGNLVCM-UXHICEINSA-N 0 3 434.945 3.632 1 0 IHAFHN O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 ZINC000028564039 563057868 /nfs/dbraw/zinc/05/78/68/563057868.db2.gz ULIDDDOUQBKLCU-RCZVLFRGSA-N 0 3 439.987 3.899 1 0 IHAFHN CC(C)CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714008 563063230 /nfs/dbraw/zinc/06/32/30/563063230.db2.gz VDAPAJIEYQOEAB-UHFFFAOYSA-N 0 3 446.039 3.860 1 0 IHAFHN CCN1CCC[C@H]1CNC(=O)c1cc2cc(I)ccc2cc1OC ZINC000029469268 563080464 /nfs/dbraw/zinc/08/04/64/563080464.db2.gz GCZXCWWIJNGSKF-INIZCTEOSA-N 0 3 438.309 3.667 1 0 IHAFHN O=C(CN1CCCC[C@H]1CN1CCCCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029416673 563080111 /nfs/dbraw/zinc/08/01/11/563080111.db2.gz CYFPJXMZQJRQQU-IBGZPJMESA-N 0 3 433.556 3.652 1 0 IHAFHN O=C(C(=O)N1CCN(c2ccncc2)CC1)c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000033971135 563085148 /nfs/dbraw/zinc/08/51/48/563085148.db2.gz BOLLAZLXDHZDNX-UHFFFAOYSA-N 0 3 442.494 3.755 1 0 IHAFHN CN(Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034661615 563086832 /nfs/dbraw/zinc/08/68/32/563086832.db2.gz GUUAOTGRAGARIQ-IBGZPJMESA-N 0 3 426.389 3.595 1 0 IHAFHN CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccsc5)cc43)cc2)CC1 ZINC000043169688 563119175 /nfs/dbraw/zinc/11/91/75/563119175.db2.gz UYHHHLSKVMKTKC-HAHDFKILSA-N 0 3 444.560 3.890 1 0 IHAFHN Cc1ccc(OCCCCN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049114420 563138636 /nfs/dbraw/zinc/13/86/36/563138636.db2.gz JRVRAPFQNSIBJC-QHCPKHFHSA-N 0 3 430.499 3.544 1 0 IHAFHN C[C@H](CCCCNC(=O)CN)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049807912 563140231 /nfs/dbraw/zinc/14/02/31/563140231.db2.gz VNUSVFQSAMXKNQ-AABZZBOGSA-N 0 3 432.649 3.843 1 0 IHAFHN COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000056870780 563142705 /nfs/dbraw/zinc/14/27/05/563142705.db2.gz HKUIBYDTKWHKJU-ORZNUPDKSA-N 0 3 428.532 3.876 1 0 IHAFHN Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NC[C@H]1CCCN1CCC2 ZINC000066156802 563159691 /nfs/dbraw/zinc/15/96/91/563159691.db2.gz WQTXERXALASGRT-GOSISDBHSA-N 0 3 434.584 3.862 1 0 in-vitro IHAFHN Cn1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cn1 ZINC000072142694 563164890 /nfs/dbraw/zinc/16/48/90/563164890.db2.gz KZFIHNHQLJKYGZ-OAQYLSRUSA-N 0 3 443.473 3.818 1 0 IHAFHN Cc1cc(Oc2ccc(-n3ccnc3)cc2)nc(N2CCN[C@@H](Cc3ccccc3)C2)n1 ZINC000084688937 563176117 /nfs/dbraw/zinc/17/61/17/563176117.db2.gz PPCOULBZBPWZCS-NRFANRHFSA-N 0 3 426.524 3.784 1 0 IHAFHN CN(C)C(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 ZINC000084739928 563178979 /nfs/dbraw/zinc/17/89/79/563178979.db2.gz QZQYLBAKQQZEPK-GOSISDBHSA-N 0 3 434.552 3.837 1 0 IHAFHN CC(=O)NC1C[C@H]2CC[C@@H](C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1 ZINC000095560178 563182213 /nfs/dbraw/zinc/18/22/13/563182213.db2.gz XBQCNPXYQLNNGX-AYHJJNSGSA-N 0 3 438.553 3.994 1 0 IHAFHN CCN(C)Cc1ccc(N2CCC(NC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1 ZINC000095579031 563186840 /nfs/dbraw/zinc/18/68/40/563186840.db2.gz XWDMSWUZBOPIGQ-UHFFFAOYSA-N 0 3 429.568 3.994 1 0 IHAFHN COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NCc1ccccc1)CC2 ZINC000013588116 562995902 /nfs/dbraw/zinc/99/59/02/562995902.db2.gz SSNHBJGTVJIWTN-DEOSSOPVSA-N 0 3 430.548 3.990 1 0 IHAFHN COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000013807848 563008593 /nfs/dbraw/zinc/00/85/93/563008593.db2.gz ZDDVINUQFJEMFL-BEFAXECRSA-N 0 3 447.560 3.575 1 0 IHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc(N4CCCNC4=O)c3)CC2)n1 ZINC000013979450 563014160 /nfs/dbraw/zinc/01/41/60/563014160.db2.gz BCEHGFDIYZMEPU-UHFFFAOYSA-N 0 3 429.568 3.828 1 0 IHAFHN COc1ccc([C@@H]2[C@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104115 563023594 /nfs/dbraw/zinc/02/35/94/563023594.db2.gz UWUUTKKGLWWIFR-JWQCQUIFSA-N 0 3 449.595 3.986 1 0 IHAFHN Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022446238 563025597 /nfs/dbraw/zinc/02/55/97/563025597.db2.gz VBCXFKKLWRPZRO-UHFFFAOYSA-N 0 3 432.547 3.681 1 0 IHAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)cc3F)CC2)CC1 ZINC000022926681 563025932 /nfs/dbraw/zinc/02/59/32/563025932.db2.gz ZRQBXDZAXYTVDU-UHFFFAOYSA-N 0 3 430.495 3.642 1 0 IHAFHN COc1ccc([C@@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733084 563046180 /nfs/dbraw/zinc/04/61/80/563046180.db2.gz KEBVWAWRPKKKAC-SFTDATJTSA-N 0 3 432.517 3.508 1 0 IHAFHN O=C1C2=C(CCCC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028876259 563067659 /nfs/dbraw/zinc/06/76/59/563067659.db2.gz HTUTXORRNIHWIV-UHFFFAOYSA-N 0 3 435.490 3.847 1 0 IHAFHN O=[S@@](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[nH]1 ZINC000029050605 563073077 /nfs/dbraw/zinc/07/30/77/563073077.db2.gz QBNVWZWYXWKTOS-HHHXNRCGSA-N 0 3 427.332 3.726 1 0 IHAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000029306657 563077360 /nfs/dbraw/zinc/07/73/60/563077360.db2.gz NMJWDYVOSVBLEX-JEHOKHLTSA-N 0 3 430.596 3.767 1 0 IHAFHN COc1cccc2c1[C@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000029340673 563078469 /nfs/dbraw/zinc/07/84/69/563078469.db2.gz AUTDQXWEIXAWCN-AEFFLSMTSA-N 0 3 447.560 3.575 1 0 IHAFHN COc1ccc2c(c1)CC[C@@H]1CN(CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000034800971 563087339 /nfs/dbraw/zinc/08/73/39/563087339.db2.gz SMGPPOYWLBSXLR-UZLBHIALSA-N 0 3 447.560 3.575 1 0 IHAFHN c1ccc2c(c1)c1c(n2CCc2nnnn2CCN2CCCCC2)-c2ccccc2OCC1 ZINC000040413231 563101945 /nfs/dbraw/zinc/10/19/45/563101945.db2.gz FWCCYKPWEXQGON-UHFFFAOYSA-N 0 3 442.567 3.958 1 0 IHAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1 ZINC000060326663 563147018 /nfs/dbraw/zinc/14/70/18/563147018.db2.gz WETWCOGJYRYKDB-XZOQPEGZSA-N 0 3 445.554 3.635 1 0 IHAFHN CCc1nc2ccc(C(=O)N(CC)CCN(C)C)cn2c1N(C)CCCc1ccccc1 ZINC000061898624 563147688 /nfs/dbraw/zinc/14/76/88/563147688.db2.gz IAIYJLMRLUDRAW-UHFFFAOYSA-N 0 3 435.616 3.989 3 0 IHAFHN CCc1nc2ccc(C(=O)N(CC)CCN(C)C)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061926518 563149980 /nfs/dbraw/zinc/14/99/80/563149980.db2.gz RMMOEWQPUKTUIU-UHFFFAOYSA-N 0 3 437.588 3.565 3 0 IHAFHN CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 ZINC000072316087 563168375 /nfs/dbraw/zinc/16/83/75/563168375.db2.gz QCKPKLARKJPDIF-XHOYROJHSA-N 0 3 439.600 3.926 1 0 IHAFHN CCCc1ccc(S(=O)(=O)[N-]c2ccc(CN3CC[NH+](CC4CC4)CC3)cc2)cc1 ZINC000084672021 563175468 /nfs/dbraw/zinc/17/54/68/563175468.db2.gz DXBXXUJCXAWKMV-UHFFFAOYSA-N 0 3 427.614 3.968 1 0 IHAFHN CN(C)C(=O)[C@@H](Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12 ZINC000084672549 563175709 /nfs/dbraw/zinc/17/57/09/563175709.db2.gz LGAFQVJAALNXTN-KRWDZBQOSA-N 0 3 434.552 3.837 1 0 IHAFHN Cc1cccc(C)c1NC(=O)[C@H](c1ccnc2ccccc21)N1CCN(CCN(C)C)CC1 ZINC000095599508 563192409 /nfs/dbraw/zinc/19/24/09/563192409.db2.gz TYAJJRAGRLFXBW-SANMLTNESA-N 0 3 445.611 3.711 3 0 IHAFHN