smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)c1c(n2C)CN(c2ccc(OC)c(OCCN3CCCCC3)c2)C1=O ZINC000003987582 562940383 /nfs/dbraw/zinc/94/03/83/562940383.db2.gz XOSWZTBZHAOGQX-UHFFFAOYSA-N 0 3 449.551 4.221 1 0 IIAFHN COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc(OC)c1 ZINC000013648559 562998808 /nfs/dbraw/zinc/99/88/08/562998808.db2.gz MYJXITMYZFOWIL-CYXNTTPDSA-N 0 3 433.548 4.144 1 0 IIAFHN CN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000013742420 563003380 /nfs/dbraw/zinc/00/33/80/563003380.db2.gz ZBLLEFQVHGEIDU-UHFFFAOYSA-N 0 3 447.604 4.107 1 0 IIAFHN COc1ccc(CN(CCN2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925655 563025946 /nfs/dbraw/zinc/02/59/46/563025946.db2.gz MRYOBMPKEQQIMU-UHFFFAOYSA-N 0 3 444.623 4.347 1 0 IIAFHN O[C@@H]1CCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927551 563026136 /nfs/dbraw/zinc/02/61/36/563026136.db2.gz FEVPYBAQJXRXBI-WIOPSUGQSA-N 0 3 444.566 4.240 1 0 IIAFHN COc1ccccc1[C@@H](CNC(=O)Cc1ccccc1)N1CCN(C2CCCCC2)CC1 ZINC000022940869 563026793 /nfs/dbraw/zinc/02/67/93/563026793.db2.gz YYXOHTNVIPISIW-RUZDIDTESA-N 0 3 435.612 4.046 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21 ZINC000026646695 563034576 /nfs/dbraw/zinc/03/45/76/563034576.db2.gz VTFUYBNMSGPAQU-AZGAKELHSA-N 0 3 429.564 4.143 1 0 IIAFHN COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 ZINC000027732655 563046226 /nfs/dbraw/zinc/04/62/26/563046226.db2.gz IJGMQGJBRDNOQJ-MSOLQXFVSA-N 0 3 441.380 4.105 1 0 IIAFHN Nc1ccc(S(=O)(=O)n2cc([C@H]3CCN(Cc4ccccc4)C3)c3ccccc32)cc1 ZINC000028526108 563056898 /nfs/dbraw/zinc/05/68/98/563056898.db2.gz WABXECNSEHBCHO-FQEVSTJZSA-N 0 3 431.561 4.450 1 0 IIAFHN CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000028526591 563056994 /nfs/dbraw/zinc/05/69/94/563056994.db2.gz WHTNHGVUIQLFEJ-CQSZACIVSA-N 0 3 439.400 4.339 1 0 IIAFHN CN1CCN([C@@H](CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646121 563060755 /nfs/dbraw/zinc/06/07/55/563060755.db2.gz IBLBPEMZQKEEHM-NDEPHWFRSA-N 0 3 446.614 4.085 1 0 IIAFHN COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCCCC1 ZINC000028818828 563065081 /nfs/dbraw/zinc/06/50/81/563065081.db2.gz VIMNOFNQJAVUCO-UHFFFAOYSA-N 0 3 437.515 4.351 1 0 IIAFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2 ZINC000029062538 563073729 /nfs/dbraw/zinc/07/37/29/563073729.db2.gz TWOKPTYSAQWXIV-UHFFFAOYSA-N 0 3 431.536 4.139 1 0 IIAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000036248206 563092386 /nfs/dbraw/zinc/09/23/86/563092386.db2.gz PTXOOZZUDQZJHO-SFHVURJKSA-N 0 3 439.506 4.336 1 0 in-vitro IIAFHN CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC)C1=O ZINC000040511636 563104397 /nfs/dbraw/zinc/10/43/97/563104397.db2.gz OSBBUKIFSYWUNJ-SFTDATJTSA-N 0 3 434.989 4.495 1 0 IIAFHN N[C@@H](CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040894973 563110330 /nfs/dbraw/zinc/11/03/30/563110330.db2.gz KBDZNPZEVVOHHM-INIZCTEOSA-N 0 3 441.354 4.484 1 0 IIAFHN O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(F)c1 ZINC000045187334 563122912 /nfs/dbraw/zinc/12/29/12/563122912.db2.gz BRKSCYIGPGDPRB-UHFFFAOYSA-N 0 3 433.527 4.492 1 0 IIAFHN CC(C)c1ccc(OC[C@H](O)CN(C)[C@@H](C)[C@H](O)c2ccccc2)c(Br)c1 ZINC000045190955 563123617 /nfs/dbraw/zinc/12/36/17/563123617.db2.gz KQTNLKHMCPUTIC-NBCNXNJRSA-N 0 3 436.390 4.366 1 0 IIAFHN O=C(Nc1ccc2c(c1)CCC2)c1nc(N2CCN(c3ccncc3)CC2)ccc1Cl ZINC000045201396 563124747 /nfs/dbraw/zinc/12/47/47/563124747.db2.gz HAYLYBOHJXGHEV-UHFFFAOYSA-N 0 3 433.943 4.198 1 0 IIAFHN O=C1[C@H](Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1 ZINC000045283521 563127941 /nfs/dbraw/zinc/12/79/41/563127941.db2.gz LCJMOOYZLAZDBK-FQEVSTJZSA-N 0 3 436.408 4.094 1 0 IIAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4[nH]c5ccccc5c4F)CC3)c2c1 ZINC000045322381 563130454 /nfs/dbraw/zinc/13/04/54/563130454.db2.gz JNNZFLPGPNWQJO-VWLOTQADSA-N 0 3 448.542 4.151 1 0 IIAFHN Cc1nc2nc(C(=O)Nc3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058506137 563143718 /nfs/dbraw/zinc/14/37/18/563143718.db2.gz CGSRJSMKGGALNH-UHFFFAOYSA-N 0 3 427.295 4.118 1 0 IIAFHN Clc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1 ZINC000058592322 563145602 /nfs/dbraw/zinc/14/56/02/563145602.db2.gz HIRXBKGMDOMISH-HSZRJFAPSA-N 0 3 436.991 4.024 1 0 IIAFHN COc1ccc([C@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061904516 563148173 /nfs/dbraw/zinc/14/81/73/563148173.db2.gz MMSRITLQIQRSBA-SANMLTNESA-N 0 3 445.563 4.087 3 0 IIAFHN COc1ccccc1N1CCN(CCCCOc2ccc3c(C)c(C)c(=O)oc3c2)CC1 ZINC000096929470 563198532 /nfs/dbraw/zinc/19/85/32/563198532.db2.gz ZFQNMWDSOWCBRB-UHFFFAOYSA-N 0 3 436.552 4.400 1 0 IIAFHN COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCC2)cc1 ZINC000096932196 563198815 /nfs/dbraw/zinc/19/88/15/563198815.db2.gz JADFRCNEVYMOAL-AZGAKELHSA-N 0 3 433.552 4.040 1 0 IIAFHN COc1ccc(N2CC[C@@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F ZINC000003987185 562940419 /nfs/dbraw/zinc/94/04/19/562940419.db2.gz JZLJFPPMJZLDTF-FQEVSTJZSA-N 0 3 442.531 4.228 1 0 IIAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1cc(-c2ccc(Cl)cc2)cnc1[C@@H]3O5 ZINC000013559696 562993952 /nfs/dbraw/zinc/99/39/52/562993952.db2.gz YMQBQNZSHDBDTL-IFKAHUTRSA-N 0 3 446.934 4.027 1 0 IIAFHN COCCOc1cccc(CN2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 ZINC000019117132 563022395 /nfs/dbraw/zinc/02/23/95/563022395.db2.gz USOWJBGHEKSPOO-KRWDZBQOSA-N 0 3 434.462 4.071 1 0 IIAFHN COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1 ZINC000026167966 563029326 /nfs/dbraw/zinc/02/93/26/563029326.db2.gz NPLOIWFMUHLKNW-GOSISDBHSA-N 0 3 442.357 4.477 1 0 IIAFHN C=C1N=C(C)C(C(=O)OCC)[C@H](C2=CCN(C(=O)OC(C)(C)C)C=C2)C1C(=O)OCC ZINC000027725744 563045976 /nfs/dbraw/zinc/04/59/76/563045976.db2.gz GWVJVIHWJZBOKK-WENBPLFZSA-N 0 3 432.517 4.411 1 0 IIAFHN COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2O)cc1 ZINC000027732668 563046242 /nfs/dbraw/zinc/04/62/42/563046242.db2.gz IJGMQGJBRDNOQJ-ROUUACIJSA-N 0 3 441.380 4.105 1 0 IIAFHN CCCCNC(=O)Oc1ccc(C2=Nc3c(N)nc(NC(=O)OCC)cc3N[C@@H]2C)cc1 ZINC000028104112 563050728 /nfs/dbraw/zinc/05/07/28/563050728.db2.gz CPBQWBSDBLQYIE-CYBMUJFWSA-N 0 3 440.504 4.056 1 0 IIAFHN CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000028258247 563052342 /nfs/dbraw/zinc/05/23/42/563052342.db2.gz LXMMCAMVSXZVFP-HSZRJFAPSA-N 0 3 439.644 4.076 1 0 IIAFHN CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000028524598 563056541 /nfs/dbraw/zinc/05/65/41/563056541.db2.gz WHTNHGVUIQLFEJ-AWEZNQCLSA-N 0 3 439.400 4.339 1 0 IIAFHN CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 ZINC000029048060 563072748 /nfs/dbraw/zinc/07/27/48/563072748.db2.gz PPIFUYCFGJGTGQ-UHFFFAOYSA-N 0 3 442.563 4.260 1 0 IIAFHN CN1CCC(Nc2cccc(S(=O)(=O)n3ccc4cc(Br)ccc43)c2)CC1 ZINC000035261917 563089751 /nfs/dbraw/zinc/08/97/51/563089751.db2.gz LZRVTRCCUYBTJW-UHFFFAOYSA-N 0 3 448.386 4.147 1 0 IIAFHN COc1cc2c(cc1OC)C(=O)[C@@H](Oc1ccc(C(=O)CCCN3CCCCC3)cc1)C2 ZINC000040860319 563108035 /nfs/dbraw/zinc/10/80/35/563108035.db2.gz AEGALWVHTUOTTL-VWLOTQADSA-N 0 3 437.536 4.339 1 0 IIAFHN O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCC[C@@H](CO)C1 ZINC000043020459 563117165 /nfs/dbraw/zinc/11/71/65/563117165.db2.gz ZAXPNQCHLXWUKI-LJQANCHMSA-N 0 3 430.976 4.433 1 0 IIAFHN O=C(NC1CCN(Cc2ccccc2)CC1)c1[nH]c(C(F)(F)F)nc1-c1ccccc1 ZINC000072141397 563164718 /nfs/dbraw/zinc/16/47/18/563164718.db2.gz KRBXWSVJQLTICR-UHFFFAOYSA-N 0 3 428.458 4.490 3 0 IIAFHN C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1 ZINC000073222582 563170705 /nfs/dbraw/zinc/17/07/05/563170705.db2.gz UQKBIHMOZPTCPX-INIZCTEOSA-N 0 3 439.947 4.232 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21 ZINC000095585718 563188968 /nfs/dbraw/zinc/18/89/68/563188968.db2.gz PAYPABWTCYOWGX-AHKZPQOWSA-N 0 3 443.591 4.337 1 0 IIAFHN Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 ZINC000095875663 563194856 /nfs/dbraw/zinc/19/48/56/563194856.db2.gz CTIVKHMDIGUBMH-GMQQYTKMSA-N 0 3 441.575 4.122 1 0 IIAFHN O=c1n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2n1CCC3 ZINC000000587501 562918261 /nfs/dbraw/zinc/91/82/61/562918261.db2.gz SEWRNPYYJIOWLZ-UHFFFAOYSA-N 0 3 432.543 4.324 1 0 IIAFHN CCN(CC)CCOC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 ZINC000005808065 562944702 /nfs/dbraw/zinc/94/47/02/562944702.db2.gz GFTYBVUQAYPGNQ-RCCKNPSSSA-N 0 3 443.540 4.147 1 0 IIAFHN CN(c1ccccc1)c1ccc(CN2CCC3(C[C@@H]3C(=O)N3CCCN(C)CC3)CC2)cc1 ZINC000011913380 562979755 /nfs/dbraw/zinc/97/97/55/562979755.db2.gz FNXCZOSXGTZKRR-AREMUKBSSA-N 0 3 446.639 4.221 1 0 IIAFHN COc1ccc(-c2n[nH]cc2[C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)cc1 ZINC000012317037 562981155 /nfs/dbraw/zinc/98/11/55/562981155.db2.gz DOSPOODCDMFZJD-DDZLNHKNSA-N 0 3 442.563 4.332 3 0 IIAFHN Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000013472201 562987849 /nfs/dbraw/zinc/98/78/49/562987849.db2.gz HELJBCMRZADMRA-CSZVXOJQSA-N 0 3 440.543 4.086 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 ZINC000013517489 562991132 /nfs/dbraw/zinc/99/11/32/562991132.db2.gz MPNXRNLTIOOSKE-AJTFRIOCSA-N 0 3 449.547 4.246 1 0 IIAFHN COc1cccc2c1C[C@]1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2 ZINC000013759921 563004793 /nfs/dbraw/zinc/00/47/93/563004793.db2.gz ZEVJZQFRPPUZBU-RUZDIDTESA-N 0 3 426.532 4.204 1 0 IIAFHN Cc1cccc(C)c1N1CCN(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813714 563009150 /nfs/dbraw/zinc/00/91/50/563009150.db2.gz XEVPCWZBRVLBPV-HSZRJFAPSA-N 0 3 449.595 4.488 1 0 IIAFHN CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 ZINC000022933821 563026463 /nfs/dbraw/zinc/02/64/63/563026463.db2.gz KAENRXVOSSXXKH-UHFFFAOYSA-N 0 3 445.398 4.235 1 0 IIAFHN O=C(C[C@H]1c2ccccc2N=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1 ZINC000027087742 563039243 /nfs/dbraw/zinc/03/92/43/563039243.db2.gz AOVVNXHGLKHYAS-VWLOTQADSA-N 0 3 440.547 4.274 1 0 IIAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027736389 563046360 /nfs/dbraw/zinc/04/63/60/563046360.db2.gz QDYPFYYQCPPKQF-LEWJYISDSA-N 0 3 434.989 4.231 1 0 IIAFHN COc1ccc([C@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027745492 563046620 /nfs/dbraw/zinc/04/66/20/563046620.db2.gz NFZYSDWLIOQBHJ-NHCUHLMSSA-N 0 3 448.972 4.022 1 0 IIAFHN CC[C@]12CCC[C@H]3[C@H](C(=O)NCCN4CCCC4)Cc4c5cc(O)ccc5n(c4[C@H]31)C(=O)C2 ZINC000027893218 563048049 /nfs/dbraw/zinc/04/80/49/563048049.db2.gz VGEXJDZCWUMRFN-XOBMUCMJSA-N 0 3 449.595 4.055 1 0 IIAFHN CCNC(=O)c1ccc(C(c2cnccn2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028372474 563053838 /nfs/dbraw/zinc/05/38/38/563053838.db2.gz GJWYONVIVIVPRK-ZRZAMGCNSA-N 0 3 428.536 4.448 1 0 IIAFHN CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 ZINC000029129271 563075417 /nfs/dbraw/zinc/07/54/17/563075417.db2.gz DGRXLTADUFHHBN-UHFFFAOYSA-N 0 3 425.598 4.231 1 0 IIAFHN CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804156 563087768 /nfs/dbraw/zinc/08/77/68/563087768.db2.gz QJBRFCROHHUSOP-SFHVURJKSA-N 0 3 447.423 4.233 1 0 IIAFHN CCCCN(Cc1cccc(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040406627 563101308 /nfs/dbraw/zinc/10/13/08/563101308.db2.gz LFZSLJJHJDVWCW-QFIPXVFZSA-N 0 3 434.918 4.400 1 0 IIAFHN COc1ccc(C(=O)Nc2cc(CN(C)C)cc(-c3nc4ncccc4o3)c2)cc1OC ZINC000040892294 563109963 /nfs/dbraw/zinc/10/99/63/563109963.db2.gz FFAIJUSMYFIICI-UHFFFAOYSA-N 0 3 432.480 4.221 1 0 IIAFHN CCCCN(Cc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916143 563111356 /nfs/dbraw/zinc/11/13/56/563111356.db2.gz HTECLVGPBIKBCN-QFIPXVFZSA-N 0 3 434.918 4.400 1 0 IIAFHN c1ccc2c(c1)c1c(n2CCc2nnnn2CCN2CCCC2)-c2ccccc2SCC1 ZINC000040938407 563113193 /nfs/dbraw/zinc/11/31/93/563113193.db2.gz AAUVLIMIODUMQN-UHFFFAOYSA-N 0 3 444.608 4.282 1 0 IIAFHN OCCN1CCN(Cc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 ZINC000045202923 563125231 /nfs/dbraw/zinc/12/52/31/563125231.db2.gz KGSIRZKSSUNYLU-UHFFFAOYSA-N 0 3 430.527 4.146 1 0 IIAFHN OCCN1CCN(Cc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)CC1 ZINC000045202923 563125232 /nfs/dbraw/zinc/12/52/32/563125232.db2.gz KGSIRZKSSUNYLU-UHFFFAOYSA-N 0 3 430.527 4.146 1 0 IIAFHN O=C(Cc1ccccc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 ZINC000049071702 563137863 /nfs/dbraw/zinc/13/78/63/563137863.db2.gz ULQYUDFERVDZPP-KAYWLYCHSA-N 0 3 425.572 4.360 1 0 IIAFHN O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c54)CC3)cc21 ZINC000064527772 563154690 /nfs/dbraw/zinc/15/46/90/563154690.db2.gz NNTYWLSMUTYNRH-UHFFFAOYSA-N 0 3 433.527 4.204 1 0 IIAFHN COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(CCc2ccccc2)CC1 ZINC000072139759 563164462 /nfs/dbraw/zinc/16/44/62/563164462.db2.gz GNWNBPWFOLWNDI-UHFFFAOYSA-N 0 3 449.378 4.221 1 0 IIAFHN CC(C)(N)C(=O)N1CCn2c(Nc3ccc(F)cc3)c(-c3ccc(F)cc3)nc2C1(C)C ZINC000084729713 563178424 /nfs/dbraw/zinc/17/84/24/563178424.db2.gz IDXDHJWTWYCAHI-UHFFFAOYSA-N 0 3 439.510 4.387 1 0 IIAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 ZINC000095556685 563181554 /nfs/dbraw/zinc/18/15/54/563181554.db2.gz LFXUVASFWMONBG-OFNOZLENSA-N 0 3 443.519 4.264 1 0 IIAFHN CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012307833 562981076 /nfs/dbraw/zinc/98/10/76/562981076.db2.gz PFHIYNBWZQIXDS-UHFFFAOYSA-N 0 3 443.591 4.482 3 0 IIAFHN COc1ccc([C@@H]2Cc3c(ccc(SC)c3OC)N(CCN(C)C)C(=O)[C@@H]2C)cc1 ZINC000013450680 562987354 /nfs/dbraw/zinc/98/73/54/562987354.db2.gz ROYZRUNRLQMWFF-VQIMIIECSA-N 0 3 428.598 4.296 1 0 IIAFHN CCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OC)Cc1c2ccccc2n(C)c1[C@@H]3O5 ZINC000013492431 562990650 /nfs/dbraw/zinc/99/06/50/562990650.db2.gz VPXBATFOXJCXNF-NVSKSXHLSA-N 0 3 430.548 4.237 1 0 IIAFHN O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)N[C@@H]1CCCc2ccccc21 ZINC000013586539 562995304 /nfs/dbraw/zinc/99/53/04/562995304.db2.gz XJDKGSGTCUENMS-HSZRJFAPSA-N 0 3 445.611 4.439 1 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccc1 ZINC000013609673 562997710 /nfs/dbraw/zinc/99/77/10/562997710.db2.gz SYEGOSYIBVBLEY-DEOSSOPVSA-N 0 3 443.522 4.067 1 0 IIAFHN O=C(c1cccc(Cl)c1Cl)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013782333 563006796 /nfs/dbraw/zinc/00/67/96/563006796.db2.gz JOSCRGSZWYKWIW-UHFFFAOYSA-N 0 3 444.366 4.216 1 0 IIAFHN Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 ZINC000013835840 563012190 /nfs/dbraw/zinc/01/21/90/563012190.db2.gz ZHLYDKYZZGUNHA-GJZUVCINSA-N 0 3 442.550 4.399 1 0 IIAFHN CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1 ZINC000013862755 563013166 /nfs/dbraw/zinc/01/31/66/563013166.db2.gz ARQQAWGLHSVKJB-PKTZIBPZSA-N 0 3 442.003 4.092 1 0 IIAFHN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCCN(C)C ZINC000026570450 563033352 /nfs/dbraw/zinc/03/33/52/563033352.db2.gz WKGDJVQGCMFBLM-YADHBBJMSA-N 0 3 439.600 4.487 1 0 IIAFHN C=C1N=C(C)C(C(=O)OC(C)C)[C@H](C2=CC=CN(C(=O)OC(C)(C)C)C2)C1C(=O)OC ZINC000027717057 563045769 /nfs/dbraw/zinc/04/57/69/563045769.db2.gz KXPSHTDDZRHDJT-WENBPLFZSA-N 0 3 432.517 4.410 1 0 IIAFHN CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC)C1=O ZINC000027733898 563046215 /nfs/dbraw/zinc/04/62/15/563046215.db2.gz OSBBUKIFSYWUNJ-LEWJYISDSA-N 0 3 434.989 4.495 1 0 IIAFHN COc1cc2c(cc1OC)[C@](C)(CCCN1CCN(c3ccc(F)cc3)CC1)OCC2 ZINC000027890114 563047983 /nfs/dbraw/zinc/04/79/83/563047983.db2.gz XHCDVMIZDTWUIF-VWLOTQADSA-N 0 3 428.548 4.233 1 0 IIAFHN CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCc2cccs2)CC1 ZINC000028094783 563050431 /nfs/dbraw/zinc/05/04/31/563050431.db2.gz UTYURDKGRZXBGW-UHFFFAOYSA-N 0 3 430.570 4.351 1 0 IIAFHN CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccccc2[nH]1 ZINC000028365196 563053597 /nfs/dbraw/zinc/05/35/97/563053597.db2.gz IJQKHAWQHJYRRF-UHFFFAOYSA-N 0 3 433.350 4.325 1 0 IIAFHN CN1CCN([C@@H](CN2CCN(Cc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646088 563060828 /nfs/dbraw/zinc/06/08/28/563060828.db2.gz MQIVRDHELFCOQZ-NDEPHWFRSA-N 0 3 446.614 4.085 1 0 IIAFHN CN1CCO[C@@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029125963 563074586 /nfs/dbraw/zinc/07/45/86/563074586.db2.gz XWIQIUSUCLCONE-HSZRJFAPSA-N 0 3 434.559 4.393 1 0 IIAFHN Nc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1 ZINC000034802157 563087578 /nfs/dbraw/zinc/08/75/78/563087578.db2.gz KSQLCEYEYYJZIW-UHFFFAOYSA-N 0 3 426.564 4.202 1 0 IIAFHN COc1cc2c(cc1NCCN(C)C)ncc(C(N)=O)c2Nc1cccc(Cl)c1Cl ZINC000040420735 563102172 /nfs/dbraw/zinc/10/21/72/563102172.db2.gz FITSFJVQDQVDRK-UHFFFAOYSA-N 0 3 448.354 4.366 1 0 IIAFHN CCn1cc(-c2nc3ccccc3s2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000043015777 563116884 /nfs/dbraw/zinc/11/68/84/563116884.db2.gz QRUJFKAUKBKLAK-CYBMUJFWSA-N 0 3 440.519 4.374 1 0 IIAFHN CSc1ncc2c(n1)C[C@@H](CN1CCC(c3noc4cc(F)ccc43)CC1)CC2=O ZINC000045245231 563126387 /nfs/dbraw/zinc/12/63/87/563126387.db2.gz FNRRHBXSSQNLPH-CYBMUJFWSA-N 0 3 426.517 4.104 1 0 IIAFHN CCc1nc2ccc(C(=O)N(C)CCN(C)C)cn2c1N(C)Cc1cc2ccccc2s1 ZINC000061907963 563148885 /nfs/dbraw/zinc/14/88/85/563148885.db2.gz GJVWIVLQXMOHGK-UHFFFAOYSA-N 0 3 449.624 4.381 3 0 IIAFHN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 ZINC000061946599 563151271 /nfs/dbraw/zinc/15/12/71/563151271.db2.gz LOTHOCCVRCZXAI-SHZAEMQRSA-N 0 3 436.640 4.365 3 0 IIAFHN COc1cc2ncnc(N(CCN(C)C)c3ccc(C)c(Br)c3)c2cc1OC ZINC000064447536 563153210 /nfs/dbraw/zinc/15/32/10/563153210.db2.gz QPQZJGQEJKCEOC-UHFFFAOYSA-N 0 3 445.361 4.418 1 0 IIAFHN O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc54)CC3)cc21 ZINC000064540135 563155271 /nfs/dbraw/zinc/15/52/71/563155271.db2.gz FIVZLAMKROFZLS-UHFFFAOYSA-N 0 3 433.527 4.204 1 0 IIAFHN CN1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000066058898 563156901 /nfs/dbraw/zinc/15/69/01/563156901.db2.gz YXNWUIMVGAQDHL-UHFFFAOYSA-N 0 3 440.632 4.183 1 0 IIAFHN Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000072319587 563168534 /nfs/dbraw/zinc/16/85/34/563168534.db2.gz YMSXHRWUGLAAKL-JXMROGBWSA-N 0 3 432.503 4.154 1 0 IIAFHN CN(C)CCCNC(=O)c1cc2c3ccccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073141062 563168955 /nfs/dbraw/zinc/16/89/55/563168955.db2.gz MOMLYJAPVMBTQK-UHFFFAOYSA-N 0 3 439.519 4.110 1 0 IIAFHN O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1 ZINC000073389302 563172741 /nfs/dbraw/zinc/17/27/41/563172741.db2.gz YUCWSJHYTURXJL-JPYJTQIMSA-N 0 3 432.898 4.144 1 0 IIAFHN O=C1NCCc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc21 ZINC000095557184 563181644 /nfs/dbraw/zinc/18/16/44/563181644.db2.gz IHIMEHQDIJSRNN-UHFFFAOYSA-N 0 3 448.394 4.261 1 0 IIAFHN O=C(Nc1ccc(F)cc1)[C@@H](c1cc2ccccc2o1)N1CCN(c2ccncc2)CC1 ZINC000095598954 563192375 /nfs/dbraw/zinc/19/23/75/563192375.db2.gz VFWDYOUUXAILAE-XMMPIXPASA-N 0 3 430.483 4.469 3 0 IIAFHN COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F ZINC000003987187 562940394 /nfs/dbraw/zinc/94/03/94/562940394.db2.gz SBJQPCICDMXOFJ-UHFFFAOYSA-N 0 3 440.515 4.138 1 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1F ZINC000013609691 562997663 /nfs/dbraw/zinc/99/76/63/562997663.db2.gz JZCXQHIICPFYHI-QHCPKHFHSA-N 0 3 447.485 4.012 1 0 IIAFHN O=C(NCCCN1CCC(O)(c2ccccc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013755526 563004236 /nfs/dbraw/zinc/00/42/36/563004236.db2.gz UEURMMMQAZIFAN-UHFFFAOYSA-N 0 3 428.576 4.308 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1C1CCCCC1 ZINC000013827434 563010634 /nfs/dbraw/zinc/01/06/34/563010634.db2.gz PTAMTEOJFWMFQH-RPWUZVMVSA-N 0 3 427.541 4.461 1 0 IIAFHN COc1cccc([C@H](C)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156945 563029168 /nfs/dbraw/zinc/02/91/68/563029168.db2.gz JUNDJOOSHBSSDD-NZQKXSOJSA-N 0 3 438.593 4.244 1 0 IIAFHN O=C(NCC1CCN(c2ccncc2)CC1)Nc1ccccc1NC(=O)c1ccccc1 ZINC000026188264 563029810 /nfs/dbraw/zinc/02/98/10/563029810.db2.gz SKTVDXTYRKPAML-UHFFFAOYSA-N 0 3 429.524 4.372 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 ZINC000026743969 563036336 /nfs/dbraw/zinc/03/63/36/563036336.db2.gz PUAAUDBUJSSOLX-CJFMBICVSA-N 0 3 433.504 4.305 1 0 IIAFHN C=C1N=C(C)C(C(=O)OCC)[C@H](C2=CC=CN(C(=O)OC(C)(C)C)C2)C1C(=O)OCC ZINC000027721621 563045832 /nfs/dbraw/zinc/04/58/32/563045832.db2.gz HUBVHVOFEUCITD-WENBPLFZSA-N 0 3 432.517 4.411 1 0 IIAFHN COc1ccccc1N1CCN(CCC[C@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027890106 563047942 /nfs/dbraw/zinc/04/79/42/563047942.db2.gz RNDUJEIRLOKMCM-SANMLTNESA-N 0 3 440.584 4.103 1 0 IIAFHN COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3cccc(Cl)c3)CC1)OCC2 ZINC000027886830 563047959 /nfs/dbraw/zinc/04/79/59/563047959.db2.gz LNWMCRPQBDBJOF-DEOSSOPVSA-N 0 3 430.976 4.357 1 0 IIAFHN Cc1ccc2c(cc(F)cc2OCCN2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887194 563068136 /nfs/dbraw/zinc/06/81/36/563068136.db2.gz VQMKNQCYRARFEO-UHFFFAOYSA-N 0 3 449.526 4.347 1 0 IIAFHN CN(C)CCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038892 563071813 /nfs/dbraw/zinc/07/18/13/563071813.db2.gz SLNSJYYTYZZEFE-UHFFFAOYSA-N 0 3 427.641 4.361 1 0 IIAFHN CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1 ZINC000029043653 563072357 /nfs/dbraw/zinc/07/23/57/563072357.db2.gz VMQGBVQYFCUCDZ-UHFFFAOYSA-N 0 3 447.558 4.248 1 0 IIAFHN C[C@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000034072867 563085462 /nfs/dbraw/zinc/08/54/62/563085462.db2.gz ZFBYBMSLWDHRKG-NRFANRHFSA-N 0 3 448.611 4.235 1 0 IIAFHN Cn1c(=O)nc(NC2CCN(Cc3ccc4ncccc4c3)CC2)c2cc(Cl)ccc21 ZINC000036126680 563091221 /nfs/dbraw/zinc/09/12/21/563091221.db2.gz SSWQTWONAQNZGC-UHFFFAOYSA-N 0 3 433.943 4.212 1 0 IIAFHN NC[C@@H](NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040897099 563110577 /nfs/dbraw/zinc/11/05/77/563110577.db2.gz PUBMTSUNTTWJEJ-LJQANCHMSA-N 0 3 428.521 4.111 1 0 IIAFHN O=C1[C@@H](Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1 ZINC000045283519 563127948 /nfs/dbraw/zinc/12/79/48/563127948.db2.gz LCJMOOYZLAZDBK-HXUWFJFHSA-N 0 3 436.408 4.094 1 0 IIAFHN Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(NC3CCCCC3)n2)cc1 ZINC000045323830 563130745 /nfs/dbraw/zinc/13/07/45/563130745.db2.gz BFYVRONEVKIPTL-UHFFFAOYSA-N 0 3 426.956 4.259 1 0 IIAFHN Cc1cc(CNCCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn21 ZINC000045350400 563132160 /nfs/dbraw/zinc/13/21/60/563132160.db2.gz VOJFEOQJPSBYMZ-UHFFFAOYSA-N 0 3 426.492 4.216 1 0 IIAFHN Cc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1 ZINC000058599273 563145681 /nfs/dbraw/zinc/14/56/81/563145681.db2.gz VVOBNWNWLFWLCS-UHFFFAOYSA-N 0 3 438.391 4.064 1 0 IIAFHN CCN1CC[C@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 ZINC000072176988 563165871 /nfs/dbraw/zinc/16/58/71/563165871.db2.gz WPYFDDYWFOATMX-HNNXBMFYSA-N 0 3 433.371 4.450 1 0 IIAFHN Cc1oncc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185146 563167966 /nfs/dbraw/zinc/16/79/66/563167966.db2.gz GRVARVTXMWWZOZ-OAQYLSRUSA-N 0 3 444.457 4.381 1 0 IIAFHN Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073158529 563169280 /nfs/dbraw/zinc/16/92/80/563169280.db2.gz VKDAIIWEJXICLA-AATRIKPKSA-N 0 3 433.487 4.203 1 0 IIAFHN O=C(NCCN1CCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095552288 563180897 /nfs/dbraw/zinc/18/08/97/563180897.db2.gz NAYJVDUAHSZEIR-QNGOZBTKSA-N 0 3 425.529 4.127 1 0 IIAFHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095557002 563181670 /nfs/dbraw/zinc/18/16/70/563181670.db2.gz SPCVDRWAFFUROT-WBRURWICSA-N 0 3 425.529 4.125 3 0 IIAFHN COc1ccc2ccn(S(=O)(=O)c3ccc(Cl)c(NC4CCN(C)CC4)c3)c2c1 ZINC000095564935 563183181 /nfs/dbraw/zinc/18/31/81/563183181.db2.gz HYOAEULBIIJTMD-UHFFFAOYSA-N 0 3 433.961 4.046 1 0 IIAFHN Cc1cn(S(=O)(=O)c2ccc(C)c(NC3CCN(C)CC3)c2)c2ncc(Cl)cc12 ZINC000095566033 563183405 /nfs/dbraw/zinc/18/34/05/563183405.db2.gz RXLFGSQPSSZKLA-UHFFFAOYSA-N 0 3 432.977 4.050 1 0 IIAFHN COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1 ZINC000095573404 563185038 /nfs/dbraw/zinc/18/50/38/563185038.db2.gz ZPUAIXYROPYWKA-UHFFFAOYSA-N 0 3 447.988 4.355 1 0 IIAFHN COc1ccccc1OCCNC[C@H](O)COc1ccc2c(c1)Nc1ccccc1S2 ZINC000096939642 563200049 /nfs/dbraw/zinc/20/00/49/563200049.db2.gz MSRGWDDJQBBUDA-KRWDZBQOSA-N 0 3 438.549 4.312 1 0 IIAFHN CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1 ZINC000000590474 562918351 /nfs/dbraw/zinc/91/83/51/562918351.db2.gz PBBGIYKMAVNTAL-UHFFFAOYSA-N 0 3 432.545 4.213 1 0 IIAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000004925624 562943767 /nfs/dbraw/zinc/94/37/67/562943767.db2.gz SPCVDRWAFFUROT-OJSPLJLUSA-N 0 3 425.529 4.125 3 0 IIAFHN CN1CCC(=O)N([C@@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 ZINC000013830498 563011025 /nfs/dbraw/zinc/01/10/25/563011025.db2.gz QXFCDKZEEPMFAD-LJQANCHMSA-N 0 3 433.415 4.317 1 0 IIAFHN N[C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F ZINC000014949019 563015582 /nfs/dbraw/zinc/01/55/82/563015582.db2.gz KKNZZTXSARZPFZ-QGZVFWFLSA-N 0 3 431.483 4.072 1 0 IIAFHN CCN1CCN(CCCNC(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 ZINC000022795246 563025734 /nfs/dbraw/zinc/02/57/34/563025734.db2.gz GFZJDXKOOLQNTM-UHFFFAOYSA-N 0 3 445.032 4.167 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21 ZINC000026646700 563034620 /nfs/dbraw/zinc/03/46/20/563034620.db2.gz VTFUYBNMSGPAQU-AHWVRZQESA-N 0 3 429.564 4.143 1 0 IIAFHN Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 ZINC000027731521 563046232 /nfs/dbraw/zinc/04/62/32/563046232.db2.gz WEFZNUHTBNRTIT-UHFFFAOYSA-N 0 3 425.960 4.471 1 0 IIAFHN CCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000028018920 563049954 /nfs/dbraw/zinc/04/99/54/563049954.db2.gz CMWRRNPRWLSKFN-CSZVXOJQSA-N 0 3 442.559 4.066 1 0 IIAFHN C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821523 563065369 /nfs/dbraw/zinc/06/53/69/563065369.db2.gz RRWISUYOSRHAFZ-QYBDOPJKSA-N 0 3 447.554 4.292 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000029315035 563077646 /nfs/dbraw/zinc/07/76/46/563077646.db2.gz MPNXRNLTIOOSKE-CUNXSJBXSA-N 0 3 449.547 4.246 1 0 IIAFHN COc1ccncc1-c1ccc2c(c1)occ(-c1ccc(N3CC[C@H](N(C)C)C3)nc1)c2=O ZINC000036351584 563093425 /nfs/dbraw/zinc/09/34/25/563093425.db2.gz GOBMQLOIUCACAA-IBGZPJMESA-N 0 3 442.519 4.066 1 0 IIAFHN CCN(CC)CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C ZINC000038840744 563098424 /nfs/dbraw/zinc/09/84/24/563098424.db2.gz IPSJLLWTAZLENF-UHFFFAOYSA-N 0 3 440.569 4.182 1 0 IIAFHN Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(Cl)cc1Cl)CC2 ZINC000040391415 563099840 /nfs/dbraw/zinc/09/98/40/563099840.db2.gz MTYWIVRPYVRRLR-UHFFFAOYSA-N 0 3 427.295 4.056 1 0 IIAFHN COc1cc2c(cc1OC)C(=O)[C@H](Oc1ccc(C(=O)CCCN3CCCCC3)cc1)C2 ZINC000040860317 563107982 /nfs/dbraw/zinc/10/79/82/563107982.db2.gz AEGALWVHTUOTTL-RUZDIDTESA-N 0 3 437.536 4.339 1 0 IIAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cccc(Cl)c3)C2)n1C ZINC000049032018 563135821 /nfs/dbraw/zinc/13/58/21/563135821.db2.gz LCSARSYDEHXRBQ-HRAATJIYSA-N 0 3 429.977 4.188 1 0 IIAFHN OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 ZINC000053244150 563141619 /nfs/dbraw/zinc/14/16/19/563141619.db2.gz DKMWFGJOMJUBOA-UHFFFAOYSA-N 0 3 432.305 4.256 1 0 IIAFHN CC(C)CN1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc32)CC1 ZINC000058569498 563144768 /nfs/dbraw/zinc/14/47/68/563144768.db2.gz PQIBJTXBLUQNSP-UHFFFAOYSA-N 0 3 446.599 4.061 1 0 IIAFHN Clc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 ZINC000058582836 563145169 /nfs/dbraw/zinc/14/51/69/563145169.db2.gz LQALSCMEAQLXJH-HSZRJFAPSA-N 0 3 436.991 4.024 1 0 IIAFHN CC(C)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058591388 563145503 /nfs/dbraw/zinc/14/55/03/563145503.db2.gz FVQLJCRDLNBHPQ-AREMUKBSSA-N 0 3 444.627 4.494 1 0 IIAFHN CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1 ZINC000072109392 563163220 /nfs/dbraw/zinc/16/32/20/563163220.db2.gz MZDVIWLUBFQDCL-UHFFFAOYSA-N 0 3 445.901 4.305 1 0 IIAFHN CNC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12 ZINC000084731599 563178622 /nfs/dbraw/zinc/17/86/22/563178622.db2.gz OKARYGQEKFKXKG-KRWDZBQOSA-N 0 3 436.980 4.009 1 0 IIAFHN NC(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12 ZINC000084731586 563178639 /nfs/dbraw/zinc/17/86/39/563178639.db2.gz FLRKYWWRAFSSHA-INIZCTEOSA-N 0 3 439.408 4.263 1 0 IIAFHN CC(C)n1nc(C(=O)NC2CCN(CCCOc3ccc(F)cc3)CC2)c2ccccc21 ZINC000003940807 562939627 /nfs/dbraw/zinc/93/96/27/562939627.db2.gz NSXNSDCTVKTDCG-UHFFFAOYSA-N 0 3 438.547 4.420 1 0 IIAFHN Cc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)o1 ZINC000012030244 562980542 /nfs/dbraw/zinc/98/05/42/562980542.db2.gz TVUFSRYTLWPLCT-UHFFFAOYSA-N 0 3 433.552 4.421 1 0 IIAFHN O=C1c2ccccc2CN1C1CCC(N2CCN(c3nsc4ccccc43)CC2)CC1 ZINC000012356423 562981519 /nfs/dbraw/zinc/98/15/19/562981519.db2.gz SAUISYWTBAVIOY-UHFFFAOYSA-N 0 3 432.593 4.386 1 0 IIAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCc1cccc2ccccc21)CCC(=O)[C@@H]3O5 ZINC000013643639 562998601 /nfs/dbraw/zinc/99/86/01/562998601.db2.gz QCOHCCAYFMDVKX-HBMTYJCASA-N 0 3 441.527 4.123 1 0 IIAFHN O=S(=O)(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000013744562 563003772 /nfs/dbraw/zinc/00/37/72/563003772.db2.gz XDUINQTYZZSOSK-UIOOFZCWSA-N 0 3 432.589 4.260 1 0 IIAFHN Cc1cccc(C)c1N1CCN(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813717 563009139 /nfs/dbraw/zinc/00/91/39/563009139.db2.gz XEVPCWZBRVLBPV-QHCPKHFHSA-N 0 3 449.595 4.488 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1 ZINC000013863361 563013306 /nfs/dbraw/zinc/01/33/06/563013306.db2.gz ZTQQXSLWESVZAR-IGKIAQTJSA-N 0 3 444.575 4.049 1 0 IIAFHN COc1cccc(-c2nn(C)c3sc(C(=O)NCCN(C)Cc4ccccc4)cc23)c1 ZINC000020233496 563024126 /nfs/dbraw/zinc/02/41/26/563024126.db2.gz FKDCGJVTCXHXQI-UHFFFAOYSA-N 0 3 434.565 4.172 1 0 IIAFHN COC(=O)C[C@H](NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520127 563042690 /nfs/dbraw/zinc/04/26/90/563042690.db2.gz COAZJQLEWBNTGL-YKSBVNFPSA-N 0 3 445.538 4.376 1 0 IIAFHN CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(C)cc1 ZINC000027740258 563046448 /nfs/dbraw/zinc/04/64/48/563046448.db2.gz DDYPXZJCQYENBB-NHCUHLMSSA-N 0 3 432.973 4.322 1 0 IIAFHN COc1ccccc1N1CCN(CC[C@H]2OCC(C)(C)c3cc(OC)c(OC)cc32)CC1 ZINC000027903225 563048418 /nfs/dbraw/zinc/04/84/18/563048418.db2.gz RSJLMCWHTWJLBQ-JOCHJYFZSA-N 0 3 440.584 4.274 1 0 IIAFHN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)n1ccc2c1cccc2N1CCNCC1 ZINC000028524529 563056492 /nfs/dbraw/zinc/05/64/92/563056492.db2.gz BWSUCEKJIUFWEW-UHFFFAOYSA-N 0 3 445.997 4.464 1 0 IIAFHN O=C(Nc1ccccc1OCCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000034376363 563086185 /nfs/dbraw/zinc/08/61/85/563086185.db2.gz YYHNQEPJISUEBC-JOCHJYFZSA-N 0 3 437.515 4.136 1 0 IIAFHN CN(C)CCNC(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 ZINC000040466824 563103973 /nfs/dbraw/zinc/10/39/73/563103973.db2.gz AFDCQBQZRAFVFB-UHFFFAOYSA-N 0 3 438.746 4.186 1 0 IIAFHN CSc1ncc2c(n1)C[C@H](CN1CCC(c3noc4cc(F)ccc43)CC1)CC2=O ZINC000045245230 563126413 /nfs/dbraw/zinc/12/64/13/563126413.db2.gz FNRRHBXSSQNLPH-ZDUSSCGKSA-N 0 3 426.517 4.104 1 0 IIAFHN FC(F)(F)c1nc2c(cccc2N2CCN(CCc3cccc4[nH]c(=S)[nH]c43)CC2)[nH]1 ZINC000045498544 563134712 /nfs/dbraw/zinc/13/47/12/563134712.db2.gz KHUYCZXMBQZYJY-UHFFFAOYSA-N 0 3 446.502 4.485 1 0 IIAFHN CCC/C=C/c1cc2c(n1C)[C@@H]1Oc3c4c(ccc3O)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058576419 563144872 /nfs/dbraw/zinc/14/48/72/563144872.db2.gz BXWAUTPVMVQUIZ-VILXQWKCSA-N 0 3 446.591 4.243 1 0 IIAFHN Cc1ncoc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072184841 563167885 /nfs/dbraw/zinc/16/78/85/563167885.db2.gz HFVFRWSFYVPKGR-FQEVSTJZSA-N 0 3 444.457 4.381 1 0 IIAFHN Cc1ccccc1Sc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073389221 563172725 /nfs/dbraw/zinc/17/27/25/563172725.db2.gz QZEKMXLWXCWZKO-JXMROGBWSA-N 0 3 431.565 4.423 1 0 IIAFHN CCCc1ccc(S(=O)(=O)[N-]c2cc(CN3CC[NH+](CCC)CC3)ccc2C)cc1 ZINC000084671791 563175349 /nfs/dbraw/zinc/17/53/49/563175349.db2.gz DOGKWFMFMFZQHL-UHFFFAOYSA-N 0 3 429.630 4.276 1 0 IIAFHN O=C(NCCN1CCCC1)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1 ZINC000084710348 563177291 /nfs/dbraw/zinc/17/72/91/563177291.db2.gz UTCSFSCIISEIJY-CJLVFECKSA-N 0 3 445.494 4.404 1 0 IIAFHN CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000095577293 563186209 /nfs/dbraw/zinc/18/62/09/563186209.db2.gz IXEYQNFHDYVRSV-UHFFFAOYSA-N 0 3 434.577 4.018 1 0 IIAFHN O=C(C1CCCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 ZINC000095873186 563194776 /nfs/dbraw/zinc/19/47/76/563194776.db2.gz VCQGSBPJXFZGLC-KKUQBAQOSA-N 0 3 436.571 4.434 1 0 IIAFHN Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 ZINC000095874182 563194789 /nfs/dbraw/zinc/19/47/89/563194789.db2.gz ZJACNHKRKAUMGK-GMQQYTKMSA-N 0 3 441.575 4.122 1 0 IIAFHN Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)c5ccncc5)CCCCN4[C@@H]3CO)cc2)c1 ZINC000095875665 563194834 /nfs/dbraw/zinc/19/48/34/563194834.db2.gz CTIVKHMDIGUBMH-OYUWMTPXSA-N 0 3 441.575 4.122 1 0 IIAFHN CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2C1 ZINC000096172259 563195651 /nfs/dbraw/zinc/19/56/51/563195651.db2.gz LCOUDBVKMKTAKW-ONEGZZNKSA-N 0 3 431.924 4.187 1 0 IIAFHN OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(F)c3)cs2)cc1 ZINC000096273998 563196970 /nfs/dbraw/zinc/19/69/70/563196970.db2.gz GDGDNJKYJBXPAM-RTWAWAEBSA-N 0 3 427.545 4.053 1 0 IIAFHN CNc1nc2cc3c(cc2[nH]1)CCCN3Cc1ccc(S(=O)(=O)c2ccccc2)cc1 ZINC000013451095 132346989 /nfs/dbraw/zinc/34/69/89/132346989.db2.gz FVAAWDJZOLPJRV-UHFFFAOYSA-N 0 3 432.549 4.390 1 0 IIAFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000001999850 562925479 /nfs/dbraw/zinc/92/54/79/562925479.db2.gz GYKFWCDBQAFCLJ-LEWJYISDSA-N 0 3 448.972 4.022 1 0 in-man IIAFHN COC[C@@H]1CCCCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012580423 562982755 /nfs/dbraw/zinc/98/27/55/562982755.db2.gz AJSDZNJKRRYSJR-DEOSSOPVSA-N 0 3 436.596 4.414 3 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1 ZINC000013609685 562997673 /nfs/dbraw/zinc/99/76/73/562997673.db2.gz YYEUSTDJRDIZRO-QHCPKHFHSA-N 0 3 447.485 4.012 1 0 IIAFHN CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c([O-])coc3c2)c1 ZINC000013646423 562998756 /nfs/dbraw/zinc/99/87/56/562998756.db2.gz OGPXTGFJHPRGJU-UHFFFAOYSA-N 0 3 440.540 4.441 1 0 IIAFHN CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c([O-])coc3c2)c1 ZINC000013646423 562998757 /nfs/dbraw/zinc/99/87/57/562998757.db2.gz OGPXTGFJHPRGJU-UHFFFAOYSA-N 0 3 440.540 4.441 1 0 IIAFHN O=C1N(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 ZINC000013813760 563009148 /nfs/dbraw/zinc/00/91/48/563009148.db2.gz CUKKDSZGDDPEQR-QFIPXVFZSA-N 0 3 439.531 4.010 1 0 IIAFHN COc1ccc(N2CC[C@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F ZINC000013977836 563014089 /nfs/dbraw/zinc/01/40/89/563014089.db2.gz JZLJFPPMJZLDTF-HXUWFJFHSA-N 0 3 442.531 4.228 1 0 IIAFHN O[C@@H]1CCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927541 563026175 /nfs/dbraw/zinc/02/61/75/563026175.db2.gz FEVPYBAQJXRXBI-RCZVLFRGSA-N 0 3 444.566 4.240 1 0 IIAFHN COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 ZINC000022930483 563026304 /nfs/dbraw/zinc/02/63/04/563026304.db2.gz FGVYGZGVHUQDFG-JOCHJYFZSA-N 0 3 440.584 4.004 1 0 IIAFHN Clc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022939213 563026729 /nfs/dbraw/zinc/02/67/29/563026729.db2.gz WXSZHNICTMDLAC-UHFFFAOYSA-N 0 3 434.975 4.152 1 0 IIAFHN COC(=O)C[C@H](NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520131 563042700 /nfs/dbraw/zinc/04/27/00/563042700.db2.gz COAZJQLEWBNTGL-RDPSFJRHSA-N 0 3 445.538 4.376 1 0 IIAFHN COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 ZINC000027732661 563046159 /nfs/dbraw/zinc/04/61/59/563046159.db2.gz IJGMQGJBRDNOQJ-QZTJIDSGSA-N 0 3 441.380 4.105 1 0 IIAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027736403 563046456 /nfs/dbraw/zinc/04/64/56/563046456.db2.gz QDYPFYYQCPPKQF-SFTDATJTSA-N 0 3 434.989 4.231 1 0 IIAFHN COc1ccc([C@@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027745484 563046585 /nfs/dbraw/zinc/04/65/85/563046585.db2.gz NFZYSDWLIOQBHJ-RTWAWAEBSA-N 0 3 448.972 4.022 1 0 IIAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027751014 563046787 /nfs/dbraw/zinc/04/67/87/563046787.db2.gz QSAXWKNSMSMNNH-NHCUHLMSSA-N 0 3 434.989 4.231 1 0 IIAFHN COc1ccccc1N1CCN(CC[C@@H]2OC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027882040 563047854 /nfs/dbraw/zinc/04/78/54/563047854.db2.gz KNNJCPUQROMMIJ-QFIPXVFZSA-N 0 3 440.584 4.317 1 0 IIAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCC(NC(=O)Nc3cccc(O[C@H]4CCOC4)c3)CC1)=CC2 ZINC000028708701 563062413 /nfs/dbraw/zinc/06/24/13/563062413.db2.gz CAVVRABXRIPBJE-IGKWTDBASA-N 0 3 439.600 4.433 1 0 IIAFHN C[C@@H]1CN(c2cccc3cc(F)ccc32)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821522 563065327 /nfs/dbraw/zinc/06/53/27/563065327.db2.gz BVWYBVKUPUODDY-WXTAPIANSA-N 0 3 447.554 4.292 1 0 IIAFHN CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(N)=O)cc3)nc2n1 ZINC000028980007 563071576 /nfs/dbraw/zinc/07/15/76/563071576.db2.gz ZIEOPLAPGXNRCU-UHFFFAOYSA-N 0 3 429.549 4.046 1 0 IIAFHN O[C@@](CNCc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040350 563072029 /nfs/dbraw/zinc/07/20/29/563072029.db2.gz MTLPLSBPVYTCDI-SFHVURJKSA-N 0 3 445.272 4.281 1 0 IIAFHN Cn1cc(CN(CCO)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc21 ZINC000029132986 563075885 /nfs/dbraw/zinc/07/58/85/563075885.db2.gz UXEFDLRMLZCVDQ-UHFFFAOYSA-N 0 3 428.536 4.007 1 0 IIAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029308261 563077541 /nfs/dbraw/zinc/07/75/41/563077541.db2.gz VFUDBKCHSYKJLA-HSKFNCJTSA-N 0 3 446.664 4.483 1 0 IIAFHN CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000036248224 563092365 /nfs/dbraw/zinc/09/23/65/563092365.db2.gz JNVDPIPWLMZECZ-KRWDZBQOSA-N 0 3 427.495 4.193 1 0 in-vitro IIAFHN NC[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040892523 563110075 /nfs/dbraw/zinc/11/00/75/563110075.db2.gz YFDNOSFIXVRVDM-INIZCTEOSA-N 0 3 441.354 4.484 1 0 IIAFHN CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934890 563112572 /nfs/dbraw/zinc/11/25/72/563112572.db2.gz ISEUXOPGKHVZKT-AZUAARDMSA-N 0 3 448.394 4.081 1 0 IIAFHN O=C(NCCN1CCCCC1)c1ccc(-c2csc3nc(-c4ccc(O)cc4)nn23)cc1 ZINC000040956715 563114757 /nfs/dbraw/zinc/11/47/57/563114757.db2.gz SGRMBTABDPFBSN-UHFFFAOYSA-N 0 3 447.564 4.046 1 0 IIAFHN Clc1cccc(CNc2nc(NCCc3c[nH]cn3)nc(NC3CCCCC3)n2)c1 ZINC000045194531 563124264 /nfs/dbraw/zinc/12/42/64/563124264.db2.gz PEIMZXHQRBAEQQ-UHFFFAOYSA-N 0 3 426.956 4.259 1 0 IIAFHN c1nc(CCNc2nc(NCc3ccccc3)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)c[nH]1 ZINC000045194519 563124265 /nfs/dbraw/zinc/12/42/65/563124265.db2.gz JPUJEMRMDSFUPX-CTNGQTDRSA-N 0 3 432.576 4.020 1 0 IIAFHN Nc1nc2c(c(-c3ccc(F)cc3)n1)C(=O)c1ccc(OCCN3C4CCC3CC4)cc1-2 ZINC000049070165 563137706 /nfs/dbraw/zinc/13/77/06/563137706.db2.gz WBLMHURFHUCHAL-UHFFFAOYSA-N 0 3 430.483 4.082 1 0 IIAFHN c1nc(CCNc2nc(NCc3ccccc3)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)c[nH]1 ZINC000058576561 563144988 /nfs/dbraw/zinc/14/49/88/563144988.db2.gz JPUJEMRMDSFUPX-PZJWPPBQSA-N 0 3 432.576 4.020 1 0 IIAFHN Cc1nc2nc(C(=O)N(C)Cc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058591786 563145527 /nfs/dbraw/zinc/14/55/27/563145527.db2.gz FFIPQPHIKAFYCA-UHFFFAOYSA-N 0 3 444.322 4.335 1 0 IIAFHN Clc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 ZINC000062225070 563152193 /nfs/dbraw/zinc/15/21/93/563152193.db2.gz LQALSCMEAQLXJH-QHCPKHFHSA-N 0 3 436.991 4.024 1 0 IIAFHN CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N(CCN(C)C)Cc1ccccc1 ZINC000095567817 563183847 /nfs/dbraw/zinc/18/38/47/563183847.db2.gz IOQGVWLPVHVYNQ-XMMPIXPASA-N 0 3 432.572 4.373 3 0 IIAFHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000095581000 563187484 /nfs/dbraw/zinc/18/74/84/563187484.db2.gz ZRLPIGUWGVCNHY-FDFHNCONSA-N 0 3 434.879 4.400 1 0 IIAFHN COc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CCN(C)C)C4=O)c3s2)cc1 ZINC000095588718 563189430 /nfs/dbraw/zinc/18/94/30/563189430.db2.gz ISEBLWYWRQLRCH-UHFFFAOYSA-N 0 3 431.517 4.283 1 0 IIAFHN C[C@@H]1CN(c2ccc(F)c([N-]S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2)C[C@H](C)[NH2+]1 ZINC000095598599 563192161 /nfs/dbraw/zinc/19/21/61/563192161.db2.gz YTSUDLFGECPJJJ-HDICACEKSA-N 0 3 439.556 4.480 1 0 IIAFHN O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1 ZINC000013531213 562992016 /nfs/dbraw/zinc/99/20/16/562992016.db2.gz ABULGJVJGNYVCV-UHFFFAOYSA-N 0 3 435.593 4.341 1 0 IIAFHN COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 ZINC000013643295 562998632 /nfs/dbraw/zinc/99/86/32/562998632.db2.gz FLDRISVQKHOVEE-VWLOTQADSA-N 0 3 443.591 4.495 1 0 IIAFHN COc1ccc(S(N)(=O)=O)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1 ZINC000027552699 563043556 /nfs/dbraw/zinc/04/35/56/563043556.db2.gz GGKGOXNQDZREPO-HSZRJFAPSA-N 0 3 439.581 4.455 1 0 IIAFHN CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000027722593 563045847 /nfs/dbraw/zinc/04/58/47/563045847.db2.gz WRRNZVCNTPHMGW-RPLLCQBOSA-N 0 3 440.587 4.183 1 0 IIAFHN CC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(C)cc1 ZINC000027740267 563046458 /nfs/dbraw/zinc/04/64/58/563046458.db2.gz DDYPXZJCQYENBB-SFTDATJTSA-N 0 3 432.973 4.322 1 0 IIAFHN COc1cccc(CNCCOc2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)c1 ZINC000028135968 563051513 /nfs/dbraw/zinc/05/15/13/563051513.db2.gz SGLUQONQBJDTLQ-UHFFFAOYSA-N 0 3 436.533 4.056 1 0 IIAFHN CCNC(=O)c1ccc(C(c2cncnc2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028391382 563054346 /nfs/dbraw/zinc/05/43/46/563054346.db2.gz RHQTZFHLUARZTD-PSWAGMNNSA-N 0 3 428.536 4.448 1 0 IIAFHN Nc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1 ZINC000028522999 563056207 /nfs/dbraw/zinc/05/62/07/563056207.db2.gz MZPZJAMWWOFIHT-UHFFFAOYSA-N 0 3 445.523 4.381 1 0 IIAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCC(NC(=O)Nc3cccc(O[C@@H]4CCOC4)c3)CC1)=CC2 ZINC000028708698 563062362 /nfs/dbraw/zinc/06/23/62/563062362.db2.gz CAVVRABXRIPBJE-IEXUWNMDSA-N 0 3 439.600 4.433 1 0 IIAFHN COc1cc2cc(-c3ccc(CN(CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC ZINC000028710696 563062581 /nfs/dbraw/zinc/06/25/81/563062581.db2.gz VFAABMDLNHZKGL-UHFFFAOYSA-N 0 3 445.515 4.472 1 0 IIAFHN O=C1NCCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000034841823 563088181 /nfs/dbraw/zinc/08/81/81/563088181.db2.gz VJOZSFVCVHBZFS-OAQYLSRUSA-N 0 3 447.554 4.384 1 0 IIAFHN CCn1cc(-c2nc3ccccc3s2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000043015780 563116848 /nfs/dbraw/zinc/11/68/48/563116848.db2.gz QRUJFKAUKBKLAK-ZDUSSCGKSA-N 0 3 440.519 4.374 1 0 IIAFHN CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)CC1 ZINC000045314605 563129764 /nfs/dbraw/zinc/12/97/64/563129764.db2.gz XYGLODQDPIYJPC-UHFFFAOYSA-N 0 3 443.526 4.222 1 0 IIAFHN O=C1NCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000045335821 563131378 /nfs/dbraw/zinc/13/13/78/563131378.db2.gz KRRWQWFEECDVMT-FQEVSTJZSA-N 0 3 433.527 4.341 1 0 IIAFHN O=C(NCc1ccccc1)O[C@@H]1CNCC[C@@H]1c1ccc([C@@H](O)Cc2ccccc2)cc1 ZINC000058570502 563144780 /nfs/dbraw/zinc/14/47/80/563144780.db2.gz SQXSBOVBWPUTKN-UODIDJSMSA-N 0 3 430.548 4.335 1 0 IIAFHN COCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000064526988 563154427 /nfs/dbraw/zinc/15/44/27/563154427.db2.gz OSHRWRVKFQPIGT-UHFFFAOYSA-N 0 3 428.523 4.405 1 0 IIAFHN O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc54)CC3)nc2N1 ZINC000071330126 563162414 /nfs/dbraw/zinc/16/24/14/563162414.db2.gz PLKOFQSGOPKBMP-UHFFFAOYSA-N 0 3 448.542 4.240 1 0 IIAFHN O=C(c1c2cnccc2n(-c2ccccc2)c1Cc1c(F)cccc1Cl)N1CCNCC1 ZINC000072180412 563166853 /nfs/dbraw/zinc/16/68/53/563166853.db2.gz CQCKANIIWHCLDP-UHFFFAOYSA-N 0 3 448.929 4.454 1 0 IIAFHN Oc1ccc(SC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000084671930 563175502 /nfs/dbraw/zinc/17/55/02/563175502.db2.gz KVMSRFBGOZHIAR-VWLOTQADSA-N 0 3 449.616 4.493 1 0 IIAFHN COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2C(=O)c1ccc2ccccc2c1 ZINC000084690064 563176292 /nfs/dbraw/zinc/17/62/92/563176292.db2.gz OTHFCCFEZFXCAN-UHFFFAOYSA-N 0 3 443.547 4.020 1 0 IIAFHN NC(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12 ZINC000084731590 563178629 /nfs/dbraw/zinc/17/86/29/563178629.db2.gz FLRKYWWRAFSSHA-MRXNPFEDSA-N 0 3 439.408 4.263 1 0 IIAFHN COc1ccc(Br)cc1-c1nc(CN[C@H]2CCN(Cc3ccccc3)C2)co1 ZINC000095552381 563180901 /nfs/dbraw/zinc/18/09/01/563180901.db2.gz NPLOIWFMUHLKNW-SFHVURJKSA-N 0 3 442.357 4.477 1 0 IIAFHN COc1cc(N2Cc3ccc(Cc4ccccc4)nc3C2=O)ccc1OCCN1CCCC1 ZINC000095590445 563189960 /nfs/dbraw/zinc/18/99/60/563189960.db2.gz OUIBHJDVXJJNHJ-UHFFFAOYSA-N 0 3 443.547 4.316 1 0 IIAFHN Cn1cc(C2=CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000000595148 562918402 /nfs/dbraw/zinc/91/84/02/562918402.db2.gz HMBHJNCGAIXIKJ-RUZDIDTESA-N 0 3 433.527 4.210 1 0 IIAFHN Cc1cc(-c2c(F)cc3c4nn(CCN(C)C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1 ZINC000000598539 562918479 /nfs/dbraw/zinc/91/84/79/562918479.db2.gz PGJDQMYHNOXAEZ-UHFFFAOYSA-N 0 3 437.494 4.156 1 0 IIAFHN O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2 ZINC000003828672 562938979 /nfs/dbraw/zinc/93/89/79/562938979.db2.gz GKBLBGBXCLKVGY-QGZVFWFLSA-N 0 3 430.379 4.279 1 0 IIAFHN COc1cccc2c1C[C@@]1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2 ZINC000013759922 563004884 /nfs/dbraw/zinc/00/48/84/563004884.db2.gz ZEVJZQFRPPUZBU-VWLOTQADSA-N 0 3 426.532 4.204 1 0 IIAFHN CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 ZINC000013762972 563005463 /nfs/dbraw/zinc/00/54/63/563005463.db2.gz BTCOKWCUDKSNMX-NVSKSXHLSA-N 0 3 434.580 4.070 1 0 IIAFHN COc1ccc(C(=O)Nc2ccccc2NC(=O)NC2CCN(c3ccncc3)CC2)cc1 ZINC000026188991 563029981 /nfs/dbraw/zinc/02/99/81/563029981.db2.gz HCXVSBKPPFGNDA-UHFFFAOYSA-N 0 3 445.523 4.133 1 0 IIAFHN COC(=O)C[C@@H](NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520125 563042677 /nfs/dbraw/zinc/04/26/77/563042677.db2.gz COAZJQLEWBNTGL-HYBUGGRVSA-N 0 3 445.538 4.376 1 0 IIAFHN COc1ccc([C@@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027736141 563046354 /nfs/dbraw/zinc/04/63/54/563046354.db2.gz CSLXDFVDKIVIGJ-RTWAWAEBSA-N 0 3 448.972 4.022 1 0 IIAFHN O=S(=O)(c1ccc2ccccc2c1)n1ccc2c1ccc(Cl)c2N1CCNCC1 ZINC000028525558 563056752 /nfs/dbraw/zinc/05/67/52/563056752.db2.gz XHQNNCMNVAMRHZ-UHFFFAOYSA-N 0 3 425.941 4.095 1 0 IIAFHN COC(=O)CN1c2ccccc2C2(CCN(Cc3ccccc3-c3ccsc3)CC2)C1=O ZINC000028528483 563057165 /nfs/dbraw/zinc/05/71/65/563057165.db2.gz OAGKTNNVFQRETH-UHFFFAOYSA-N 0 3 446.572 4.469 1 0 IIAFHN CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1 ZINC000028713975 563063140 /nfs/dbraw/zinc/06/31/40/563063140.db2.gz SLZOGARBQLIHCR-ONEGZZNKSA-N 0 3 444.308 4.331 1 0 IIAFHN CCC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1 ZINC000028967624 563071100 /nfs/dbraw/zinc/07/11/00/563071100.db2.gz HSEWZEAKIXLEPL-UHFFFAOYSA-N 0 3 432.549 4.318 1 0 IIAFHN CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(CN)cc3)ccc2n1CC1CCOCC1 ZINC000029048150 563072772 /nfs/dbraw/zinc/07/27/72/563072772.db2.gz WJZVDKXIKVABIF-UHFFFAOYSA-N 0 3 441.597 4.052 1 0 IIAFHN CCCCN(Cc1cn2c(cccc2N2CCN(C)CC2)n1)[C@H]1CCCc2cccnc21 ZINC000038239829 563097169 /nfs/dbraw/zinc/09/71/69/563097169.db2.gz SGMXLHJXSIULNM-QHCPKHFHSA-N 0 3 432.616 4.161 1 0 IIAFHN CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)c2)CC1 ZINC000045168494 563122601 /nfs/dbraw/zinc/12/26/01/563122601.db2.gz BPWZRHWXKKQCGH-UHFFFAOYSA-N 0 3 449.555 4.283 1 0 IIAFHN COc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1Br ZINC000045195492 563124434 /nfs/dbraw/zinc/12/44/34/563124434.db2.gz JBLNQUJEZIUFNI-UHFFFAOYSA-N 0 3 440.135 4.118 1 0 IIAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(N3CCCCC3)ccc21 ZINC000045497663 563134507 /nfs/dbraw/zinc/13/45/07/563134507.db2.gz PMEOKSYZMPMMJT-BWAHOGKJSA-N 0 3 444.579 4.386 1 0 IIAFHN CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC)C1=O ZINC000058522930 563143921 /nfs/dbraw/zinc/14/39/21/563143921.db2.gz OSBBUKIFSYWUNJ-RTWAWAEBSA-N 0 3 434.989 4.495 1 0 IIAFHN CCN1CCCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181244 563167124 /nfs/dbraw/zinc/16/71/24/563167124.db2.gz ZJJBZMRNPYYBRV-HXUWFJFHSA-N 0 3 448.571 4.048 1 0 IIAFHN Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 ZINC000072185247 563167996 /nfs/dbraw/zinc/16/79/96/563167996.db2.gz CVMFJMKDKKBSEC-NRFANRHFSA-N 0 3 444.457 4.381 1 0 IIAFHN O=C(NCCN1CCCC1)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccccc43)o2)c1 ZINC000084706120 563176897 /nfs/dbraw/zinc/17/68/97/563176897.db2.gz BXARPOFIKWMNCB-OQKWZONESA-N 0 3 427.504 4.265 1 0 IIAFHN O=S(=O)(CCNCC1CC1)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1 ZINC000084742349 563179278 /nfs/dbraw/zinc/17/92/78/563179278.db2.gz NSXLQHVJJAFDCG-UHFFFAOYSA-N 0 3 425.529 4.405 1 0 IIAFHN CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1 ZINC000095585894 563189083 /nfs/dbraw/zinc/18/90/83/563189083.db2.gz LJQLCPYRTIQYAH-QFIPXVFZSA-N 0 3 449.555 4.222 1 0 IIAFHN COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCCC2)cc1 ZINC000096935162 563199471 /nfs/dbraw/zinc/19/94/71/563199471.db2.gz CTEHHBOBZOCAIT-AHKZPQOWSA-N 0 3 447.579 4.430 1 0 IIAFHN Cc1cc(C)c2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000004231226 562942771 /nfs/dbraw/zinc/94/27/71/562942771.db2.gz KFMZSKPWGKXBCU-UHFFFAOYSA-N 0 3 426.948 4.394 3 0 IIAFHN CCN(CC)C[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000004642474 562943474 /nfs/dbraw/zinc/94/34/74/562943474.db2.gz RYRRTFOXOGWBBY-HSZRJFAPSA-N 0 3 439.581 4.024 1 0 IIAFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000011678452 562978953 /nfs/dbraw/zinc/97/89/53/562978953.db2.gz GYKFWCDBQAFCLJ-NHCUHLMSSA-N 0 3 448.972 4.022 1 0 in-man IIAFHN Cc1csc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1 ZINC000011813152 562979384 /nfs/dbraw/zinc/97/93/84/562979384.db2.gz FZEPLLYWNIGLPN-UHFFFAOYSA-N 0 3 435.593 4.467 3 0 IIAFHN COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccco1)[C@@H]2OC ZINC000011996470 562980312 /nfs/dbraw/zinc/98/03/12/562980312.db2.gz QAJXFFAGDZYEQG-RPBOFIJWSA-N 0 3 446.547 4.322 1 0 IIAFHN O=C(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1ccc(C(F)(F)F)cc1 ZINC000013443435 562986676 /nfs/dbraw/zinc/98/66/76/562986676.db2.gz RXLWYJYMHAUYSI-NHCUHLMSSA-N 0 3 444.501 4.451 1 0 IIAFHN Cc1cc(N2CCNCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000013671957 563000014 /nfs/dbraw/zinc/00/00/14/563000014.db2.gz GALAIUNXQRYFIW-UHFFFAOYSA-N 0 3 445.350 4.277 1 0 IIAFHN CCN(CCN(C)C)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br ZINC000013794836 563007186 /nfs/dbraw/zinc/00/71/86/563007186.db2.gz FQYBIKNWBCYFQI-UHFFFAOYSA-N 0 3 445.409 4.398 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1C1CCCCC1 ZINC000013827436 563010611 /nfs/dbraw/zinc/01/06/11/563010611.db2.gz PTAMTEOJFWMFQH-DNQXCXABSA-N 0 3 427.541 4.461 1 0 IIAFHN CC(C)CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862660 563013096 /nfs/dbraw/zinc/01/30/96/563013096.db2.gz BEVXSLFDRXFERL-NVSKSXHLSA-N 0 3 430.548 4.209 1 0 IIAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc(N4CCCOC4=O)c3)CC2)n1 ZINC000013979452 563014163 /nfs/dbraw/zinc/01/41/63/563014163.db2.gz DSVNWBCSOKKCGQ-UHFFFAOYSA-N 0 3 430.552 4.255 1 0 IIAFHN CN(Cc1ccccc1)[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186723 563029839 /nfs/dbraw/zinc/02/98/39/563029839.db2.gz UDCHGILOZYGNHW-AZGAKELHSA-N 0 3 446.574 4.226 1 0 IIAFHN CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@@H](OC)c2scnc2C)CC1 ZINC000027984495 563048781 /nfs/dbraw/zinc/04/87/81/563048781.db2.gz LDPBLXUOCDBXEC-HXUWFJFHSA-N 0 3 431.602 4.063 1 0 IIAFHN Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(N3CCN[C@@H](C)C3)n2)s1 ZINC000028396402 563054688 /nfs/dbraw/zinc/05/46/88/563054688.db2.gz OZEHCMCMCZLHSV-AWEZNQCLSA-N 0 3 442.976 4.294 1 0 IIAFHN CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038705 563071775 /nfs/dbraw/zinc/07/17/75/563071775.db2.gz RGBCNCAGFIDBCR-IHLLOCCUSA-N 0 3 448.998 4.130 1 0 IIAFHN CCN(CCCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034479297 563086289 /nfs/dbraw/zinc/08/62/89/563086289.db2.gz NGERZXQKWVCCOB-KRWDZBQOSA-N 0 3 427.495 4.193 1 0 IIAFHN COc1ccccc1-c1ccc(CNC(=O)[C@H](CN2CCN(C)CC2)c2ccccc2)cc1 ZINC000045202444 563125085 /nfs/dbraw/zinc/12/50/85/563125085.db2.gz OVGXCXMZCAUAOH-AREMUKBSSA-N 0 3 443.591 4.010 1 0 IIAFHN Cc1cccc(S(=O)(=O)[N-]c2cccc(CCN3CCC([NH+]4CCCCC4)CC3)c2)c1 ZINC000045301788 563129276 /nfs/dbraw/zinc/12/92/76/563129276.db2.gz VGOOVXYJFLKAGW-UHFFFAOYSA-N 0 3 441.641 4.289 1 0 IIAFHN CCC(=O)N(CCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1 ZINC000066113486 563159164 /nfs/dbraw/zinc/15/91/64/563159164.db2.gz RURCTLVNIKAKHX-UHFFFAOYSA-N 0 3 431.621 4.237 1 0 IIAFHN CCCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc43)CC2)c1 ZINC000066262491 563160932 /nfs/dbraw/zinc/16/09/32/563160932.db2.gz DXJFDYSVNWBHLV-UHFFFAOYSA-N 0 3 431.584 4.439 1 0 IIAFHN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 ZINC000072179966 563166719 /nfs/dbraw/zinc/16/67/19/563166719.db2.gz CNDQNTONAJHECD-UHFFFAOYSA-N 0 3 428.511 4.109 1 0 IIAFHN Cc1ccccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073142029 563169066 /nfs/dbraw/zinc/16/90/66/563169066.db2.gz IBIHVLRGFHTDIY-JXMROGBWSA-N 0 3 433.487 4.203 1 0 IIAFHN COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1OC ZINC000084758032 563179569 /nfs/dbraw/zinc/17/95/69/563179569.db2.gz RSFRMMSXJWXLBM-UHFFFAOYSA-N 0 3 433.556 4.182 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CCc3ccccc3)cc21 ZINC000095581168 563187579 /nfs/dbraw/zinc/18/75/79/563187579.db2.gz PAYPABWTCYOWGX-BDYUSTAISA-N 0 3 443.591 4.337 1 0 IIAFHN COc1cc(N2Cc3ccc(-c4ccccc4)nc3C2=O)ccc1OCCN1CCCC1 ZINC000095589314 563189597 /nfs/dbraw/zinc/18/95/97/563189597.db2.gz UTOAGLOAAOYYKC-UHFFFAOYSA-N 0 3 429.520 4.392 1 0 IIAFHN Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc([O-])c31)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000096175346 563196153 /nfs/dbraw/zinc/19/61/53/563196153.db2.gz KIQNADMCQROKAV-BLLLJJGKSA-N 0 3 436.455 4.085 1 0 IIAFHN COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCC2)cc1 ZINC000096932197 563198800 /nfs/dbraw/zinc/19/88/00/563198800.db2.gz JADFRCNEVYMOAL-AHWVRZQESA-N 0 3 433.552 4.040 1 0 IIAFHN COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1 ZINC000003987591 562940442 /nfs/dbraw/zinc/94/04/42/562940442.db2.gz YNBNVUOECVEHTD-UHFFFAOYSA-N 0 3 437.515 4.351 1 0 IIAFHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn21 ZINC000009406515 562970162 /nfs/dbraw/zinc/97/01/62/562970162.db2.gz UGFKZZDZWMYROM-SFHVURJKSA-N 0 3 434.565 4.439 1 0 IIAFHN CN(c1ccccc1)c1ccc(CN2CCC3(C[C@H]3C(=O)N3CCCN(C)CC3)CC2)cc1 ZINC000011913379 562979724 /nfs/dbraw/zinc/97/97/24/562979724.db2.gz FNXCZOSXGTZKRR-SANMLTNESA-N 0 3 446.639 4.221 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(N3CCC3)n2)CC1 ZINC000012356298 562981344 /nfs/dbraw/zinc/98/13/44/562981344.db2.gz LNIQZQYUYOSMFT-UHFFFAOYSA-N 0 3 433.383 4.241 1 0 IIAFHN COc1ccccc1N1CCN(CC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1 ZINC000012356443 562981504 /nfs/dbraw/zinc/98/15/04/562981504.db2.gz UMKCXGQMUKPTQB-UHFFFAOYSA-N 0 3 433.552 4.116 1 0 IIAFHN COc1cccc(NC(=O)N2CCO[C@@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000013443618 562986766 /nfs/dbraw/zinc/98/67/66/562986766.db2.gz CBNWNPGNUKPULD-DEOSSOPVSA-N 0 3 441.547 4.022 1 0 IIAFHN O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1n[nH]c2ccccc21 ZINC000013492670 562990762 /nfs/dbraw/zinc/99/07/62/562990762.db2.gz UXCGLFHPAUUQAA-UHFFFAOYSA-N 0 3 446.382 4.202 1 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CCCCC1 ZINC000013609670 562997715 /nfs/dbraw/zinc/99/77/15/562997715.db2.gz NFVYIYJBBUCBMO-QHCPKHFHSA-N 0 3 435.543 4.405 1 0 IIAFHN CCC(=O)N(c1ccccc1)C1(C(=O)OCCF)CCN(CCc2ccccc2)CC1 ZINC000013676623 563000472 /nfs/dbraw/zinc/00/04/72/563000472.db2.gz HXUQCZUYPJRTII-UHFFFAOYSA-N 0 3 426.532 4.020 1 0 IIAFHN O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000013740944 563003210 /nfs/dbraw/zinc/00/32/10/563003210.db2.gz ISJIQGWBYGTCGY-UHFFFAOYSA-N 0 3 439.559 4.234 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cc[nH]n3)n2)CC1 ZINC000013782353 563006759 /nfs/dbraw/zinc/00/67/59/563006759.db2.gz FOYMTZMTURRROB-UHFFFAOYSA-N 0 3 444.366 4.421 1 0 IIAFHN N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F ZINC000014948996 563015574 /nfs/dbraw/zinc/01/55/74/563015574.db2.gz LRGMUQFAJNIPGS-QGZVFWFLSA-N 0 3 431.483 4.072 1 0 IIAFHN C[C@@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360888 563027057 /nfs/dbraw/zinc/02/70/57/563027057.db2.gz JUOTXFDGIKRFRE-GDLZYMKVSA-N 0 3 444.619 4.404 1 0 IIAFHN COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3ccc(Cl)cc3)CC1)OCC2 ZINC000027897222 563048177 /nfs/dbraw/zinc/04/81/77/563048177.db2.gz IIHGWIJHZNCURS-DEOSSOPVSA-N 0 3 430.976 4.357 1 0 IIAFHN N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F ZINC000028387918 563054253 /nfs/dbraw/zinc/05/42/53/563054253.db2.gz SFUWVVFNMJUYKP-CLJLJLNGSA-N 0 3 445.582 4.041 1 0 IIAFHN CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029130279 563075523 /nfs/dbraw/zinc/07/55/23/563075523.db2.gz YIRWGCANORBOOM-UHFFFAOYSA-N 0 3 427.614 4.395 1 0 IIAFHN O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000029337316 563078268 /nfs/dbraw/zinc/07/82/68/563078268.db2.gz ZWXUIJOENHRFLU-UHFFFAOYSA-N 0 3 448.592 4.275 1 0 IIAFHN O=c1ccn(CCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035934327 563090458 /nfs/dbraw/zinc/09/04/58/563090458.db2.gz GSGDKGJMAIZLOG-UHFFFAOYSA-N 0 3 439.559 4.289 1 0 IIAFHN CN1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177040 563091595 /nfs/dbraw/zinc/09/15/95/563091595.db2.gz YABFYZFAQGOUQI-MLNNCEHLSA-N 0 3 427.928 4.134 1 0 IIAFHN COc1ccc2cc(CN3CCC(NC(=O)c4cc(OC)cc(OC)c4)CC3)ccc2c1 ZINC000038149889 563096656 /nfs/dbraw/zinc/09/66/56/563096656.db2.gz MPEIFWARWDKDMY-UHFFFAOYSA-N 0 3 434.536 4.260 1 0 IIAFHN Cc1ccc2c(ccc3c2O[C@@H](CN2CCCN(c4ccc5ccccc5n4)CC2)CO3)n1 ZINC000038561256 563098061 /nfs/dbraw/zinc/09/80/61/563098061.db2.gz KWZZWBAMWMYJDW-NRFANRHFSA-N 0 3 440.547 4.444 1 0 IIAFHN O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCC[C@H](CO)C1 ZINC000043020456 563117229 /nfs/dbraw/zinc/11/72/29/563117229.db2.gz ZAXPNQCHLXWUKI-IBGZPJMESA-N 0 3 430.976 4.433 1 0 IIAFHN Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(CCO)CC5)c4)cc3)nc21 ZINC000045192083 563123853 /nfs/dbraw/zinc/12/38/53/563123853.db2.gz OJGHQNBBENXVLV-UHFFFAOYSA-N 0 3 426.564 4.315 1 0 IIAFHN Cc1cccc2nc(-c3ccc(-c4cccc(CN5CCN(CCO)CC5)c4)cc3)[nH]c21 ZINC000045192083 563123855 /nfs/dbraw/zinc/12/38/55/563123855.db2.gz OJGHQNBBENXVLV-UHFFFAOYSA-N 0 3 426.564 4.315 1 0 IIAFHN CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)CC1 ZINC000045201236 563124684 /nfs/dbraw/zinc/12/46/84/563124684.db2.gz PVWPHPLIJBJUMC-UHFFFAOYSA-N 0 3 443.526 4.222 1 0 IIAFHN C[C@H](N)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045245340 563126479 /nfs/dbraw/zinc/12/64/79/563126479.db2.gz WKXXKYIQGBPWCP-QFBILLFUSA-N 0 3 448.592 4.145 1 0 IIAFHN CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(-c2ccc(F)cc2)c[nH]1 ZINC000045495000 563134337 /nfs/dbraw/zinc/13/43/37/563134337.db2.gz YYZOAJKFLKRZAZ-NRFANRHFSA-N 0 3 428.552 4.254 1 0 IIAFHN COc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc21 ZINC000072172360 563165123 /nfs/dbraw/zinc/16/51/23/563165123.db2.gz PRAOJYNPFIRBLG-UHFFFAOYSA-N 0 3 447.491 4.008 1 0 IIAFHN Cc1ncoc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072184842 563167904 /nfs/dbraw/zinc/16/79/04/563167904.db2.gz HFVFRWSFYVPKGR-HXUWFJFHSA-N 0 3 444.457 4.381 1 0 IIAFHN COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1NC1CCN(C)CC1 ZINC000095575237 563185621 /nfs/dbraw/zinc/18/56/21/563185621.db2.gz XWUNXVADVVTSDE-UHFFFAOYSA-N 0 3 447.988 4.355 1 0 IIAFHN COc1ccccc1OCCNC[C@@H](O)COc1ccc2c(c1)[nH]c1c2cc(F)cc1F ZINC000096939560 563200091 /nfs/dbraw/zinc/20/00/91/563200091.db2.gz FUBQCZSSJFFDLR-MRXNPFEDSA-N 0 3 442.462 4.016 1 0 IIAFHN CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F ZINC000001489002 562922329 /nfs/dbraw/zinc/92/23/29/562922329.db2.gz UDCHGILOZYGNHW-RSXGOPAZSA-N 0 3 446.574 4.226 1 0 IIAFHN Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)n2)c1 ZINC000013538026 562992555 /nfs/dbraw/zinc/99/25/55/562992555.db2.gz CRSRQGVEEUYTNA-KRWDZBQOSA-N 0 3 427.936 4.227 1 0 IIAFHN COc1cc2c(cc1NCCN(C)C)nc(Nc1c(F)cccc1Cl)c1cncn12 ZINC000013860349 563012446 /nfs/dbraw/zinc/01/24/46/563012446.db2.gz OWCYOUGDIGYRQY-UHFFFAOYSA-N 0 3 428.899 4.401 1 0 IIAFHN C[C@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360885 563027131 /nfs/dbraw/zinc/02/71/31/563027131.db2.gz JUOTXFDGIKRFRE-LJAQVGFWSA-N 0 3 444.619 4.404 1 0 IIAFHN CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186728 563029889 /nfs/dbraw/zinc/02/98/89/563029889.db2.gz UDCHGILOZYGNHW-AHWVRZQESA-N 0 3 446.574 4.226 1 0 IIAFHN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCCN(C)C ZINC000026570443 563033369 /nfs/dbraw/zinc/03/33/69/563033369.db2.gz WKGDJVQGCMFBLM-VXKWHMMOSA-N 0 3 439.600 4.487 1 0 IIAFHN CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000027738146 563046462 /nfs/dbraw/zinc/04/64/62/563046462.db2.gz MHBQXUPSZPCWGB-NZQKXSOJSA-N 0 3 428.532 4.191 1 0 IIAFHN COc1cc2c(cc1OC)CC(=O)N(CCCN(C)Cc1csc3ccccc13)CC2 ZINC000028011159 563049704 /nfs/dbraw/zinc/04/97/04/563049704.db2.gz KRXTXZZIQBGTHV-UHFFFAOYSA-N 0 3 438.593 4.368 1 0 IIAFHN CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1 ZINC000029130504 563075590 /nfs/dbraw/zinc/07/55/90/563075590.db2.gz HIZHUDHSNMVOFW-UHFFFAOYSA-N 0 3 433.474 4.137 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 ZINC000029315880 563077622 /nfs/dbraw/zinc/07/76/22/563077622.db2.gz MPNXRNLTIOOSKE-WXVAWEFUSA-N 0 3 449.547 4.246 1 0 IIAFHN Fc1ccc(Cn2c(NC3CCN(CCc4ccccn4)CC3)nc3cccnc32)cc1 ZINC000029564446 563082481 /nfs/dbraw/zinc/08/24/81/563082481.db2.gz FKJRXBPYVBKFMG-UHFFFAOYSA-N 0 3 430.531 4.133 1 0 IIAFHN O[C@H](Cn1c2ccccc2c2ccccc21)CN1CCN(CCCc2ccccc2)CC1 ZINC000034012149 563085244 /nfs/dbraw/zinc/08/52/44/563085244.db2.gz VOIDYPPBGZRJMW-DEOSSOPVSA-N 0 3 427.592 4.406 1 0 IIAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@H]2c2ccccc2)CC1 ZINC000040791386 563106789 /nfs/dbraw/zinc/10/67/89/563106789.db2.gz VFUDBKCHSYKJLA-PHWXZADTSA-N 0 3 446.664 4.483 1 0 IIAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 ZINC000040943529 563113668 /nfs/dbraw/zinc/11/36/68/563113668.db2.gz BAIWKWLUINJQMA-SFHVURJKSA-N 0 3 439.506 4.336 1 0 in-vitro IIAFHN CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccccc4Br)cc32)CC1 ZINC000045230701 563126220 /nfs/dbraw/zinc/12/62/20/563126220.db2.gz GUBACUKULSGEKS-UHFFFAOYSA-N 0 3 440.345 4.393 1 0 IIAFHN CN(Cc1cccc(O)c1)[C@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 ZINC000045334347 563130952 /nfs/dbraw/zinc/13/09/52/563130952.db2.gz UELCKRDGFRNDKU-QFIPXVFZSA-N 0 3 434.515 4.279 1 0 IIAFHN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 ZINC000061946595 563151254 /nfs/dbraw/zinc/15/12/54/563151254.db2.gz LOTHOCCVRCZXAI-OTFAFMGJSA-N 0 3 436.640 4.365 3 0 IIAFHN CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CCNCC3)ccc21 ZINC000064447513 563153212 /nfs/dbraw/zinc/15/32/12/563153212.db2.gz JJOOPJBXZHKRLQ-UHFFFAOYSA-N 0 3 448.592 4.088 1 0 IIAFHN Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc21 ZINC000072173096 563165105 /nfs/dbraw/zinc/16/51/05/563165105.db2.gz IYAVNIWKISYUQQ-UHFFFAOYSA-N 0 3 431.492 4.308 1 0 IIAFHN Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 ZINC000072185248 563167999 /nfs/dbraw/zinc/16/79/99/563167999.db2.gz CVMFJMKDKKBSEC-OAQYLSRUSA-N 0 3 444.457 4.381 1 0 IIAFHN Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc32)nc(N2CCN(C)CC2)n1 ZINC000084732251 563178805 /nfs/dbraw/zinc/17/88/05/563178805.db2.gz WORBHNIEIGWBJJ-UHFFFAOYSA-N 0 3 439.995 4.043 1 0 IIAFHN CCOc1ccccc1C(=O)NCC1CCN(CCOc2ccccc2SC)CC1 ZINC000095580145 563187176 /nfs/dbraw/zinc/18/71/76/563187176.db2.gz QFRZBMLFQKNCFQ-UHFFFAOYSA-N 0 3 428.598 4.328 1 0 IIAFHN COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCC2)cc1 ZINC000096932195 563198820 /nfs/dbraw/zinc/19/88/20/563198820.db2.gz JADFRCNEVYMOAL-RSXGOPAZSA-N 0 3 433.552 4.040 1 0 IIAFHN CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(C)c(F)c4)c(C)c32)CC1 ZINC000002931465 132259182 /nfs/dbraw/zinc/25/91/82/132259182.db2.gz VWDFXHKECLPUEU-UHFFFAOYSA-N 0 3 427.549 4.232 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 ZINC000013799479 563007574 /nfs/dbraw/zinc/00/75/74/563007574.db2.gz PUAAUDBUJSSOLX-NLFFAJNJSA-N 0 3 433.504 4.305 1 0 IIAFHN CCCCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862656 563013080 /nfs/dbraw/zinc/01/30/80/563013080.db2.gz YZUKMCNAQHMHIQ-NVSKSXHLSA-N 0 3 430.548 4.353 1 0 IIAFHN COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 ZINC000022930486 563026338 /nfs/dbraw/zinc/02/63/38/563026338.db2.gz FGVYGZGVHUQDFG-QFIPXVFZSA-N 0 3 440.584 4.004 1 0 IIAFHN CCN(CC)CCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 ZINC000027329098 563041743 /nfs/dbraw/zinc/04/17/43/563041743.db2.gz CTHJBEDELRVBKQ-UHFFFAOYSA-N 0 3 444.366 4.034 1 0 IIAFHN COc1ccc([C@@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027746270 563046693 /nfs/dbraw/zinc/04/66/93/563046693.db2.gz YUUOBLYWHSFXIT-UXHICEINSA-N 0 3 448.972 4.022 1 0 IIAFHN COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CCN1CCN(c2ccc(F)cc2)CC1 ZINC000027895544 563048181 /nfs/dbraw/zinc/04/81/81/563048181.db2.gz YYWXYJYKZSQSNO-JOCHJYFZSA-N 0 3 428.548 4.404 1 0 IIAFHN O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCCc3ccccc3)c2)ccc1[O-] ZINC000028382557 563054044 /nfs/dbraw/zinc/05/40/44/563054044.db2.gz QFBJPKMEGRWYBI-MHZLTWQESA-N 0 3 448.563 4.228 1 0 IIAFHN CC(C)CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028522870 563056203 /nfs/dbraw/zinc/05/62/03/563056203.db2.gz BEVXSLFDRXFERL-ORZNUPDKSA-N 0 3 430.548 4.209 1 0 IIAFHN Cc1ccc2c(cccc2OCCN2CCC(Cc3ccc4c(c3F)NC(=O)CO4)CC2)n1 ZINC000028887246 563068127 /nfs/dbraw/zinc/06/81/27/563068127.db2.gz SHPCYESCSNRVRW-UHFFFAOYSA-N 0 3 449.526 4.347 1 0 IIAFHN c1ccc(Cn2c(NC3CCN(CCOc4ccccc4)CC3)nc3cccnc32)cc1 ZINC000029566127 563082559 /nfs/dbraw/zinc/08/25/59/563082559.db2.gz YFXYNNOCTSSDMO-UHFFFAOYSA-N 0 3 427.552 4.435 1 0 IIAFHN O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000036190524 563092013 /nfs/dbraw/zinc/09/20/13/563092013.db2.gz YURULKGWGZYSBI-SIKLNZKXSA-N 0 3 444.453 4.070 1 0 IIAFHN COc1cc2nc(N3CCN(C(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040845831 563107467 /nfs/dbraw/zinc/10/74/67/563107467.db2.gz JQYVHNNWBJLLSC-UHFFFAOYSA-N 0 3 427.593 4.312 1 0 IIAFHN COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCCC3)c2c1 ZINC000043120150 563118728 /nfs/dbraw/zinc/11/87/28/563118728.db2.gz RLMDQGMDYPMSEB-UHFFFAOYSA-N 0 3 438.524 4.003 1 0 IIAFHN O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NC[C@@H](O)C(F)(F)F ZINC000043120388 563118845 /nfs/dbraw/zinc/11/88/45/563118845.db2.gz HMBWNNQNRWCNOB-LJQANCHMSA-N 0 3 444.881 4.242 1 0 IIAFHN O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 ZINC000045190797 563123588 /nfs/dbraw/zinc/12/35/88/563123588.db2.gz IVFHUUHIAMUTGR-UHFFFAOYSA-N 0 3 428.323 4.362 1 0 IIAFHN c1nc(CCNc2nc(NCc3ccccc3)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)c[nH]1 ZINC000045194522 563124271 /nfs/dbraw/zinc/12/42/71/563124271.db2.gz JPUJEMRMDSFUPX-FPOVZHCZSA-N 0 3 432.576 4.020 1 0 IIAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CC1 ZINC000064528363 563154861 /nfs/dbraw/zinc/15/48/61/563154861.db2.gz HQKMGBJLQVCDTB-BJKOFHAPSA-N 0 3 444.566 4.240 1 0 IIAFHN NC(=O)c1ccc2c(c1)CCCN2c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1 ZINC000066251879 563159947 /nfs/dbraw/zinc/15/99/47/563159947.db2.gz HOFDLRTVYHOXTG-UHFFFAOYSA-N 0 3 433.502 4.405 1 0 IIAFHN O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CNCc1ccccc1 ZINC000073170105 563169859 /nfs/dbraw/zinc/16/98/59/563169859.db2.gz KVNRZAJHZQDHSE-JOCHJYFZSA-N 0 3 425.475 4.310 1 0 IIAFHN CN(C)C(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12 ZINC000084672546 563175706 /nfs/dbraw/zinc/17/57/06/563175706.db2.gz YWGYOBHYPGNKAP-LJQANCHMSA-N 0 3 433.017 4.212 1 0 IIAFHN C[C@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN ZINC000084687939 563175842 /nfs/dbraw/zinc/17/58/42/563175842.db2.gz ATIDIHSQWJUBFD-LBPRGKRZSA-N 0 3 431.874 4.087 1 0 IIAFHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 ZINC000095556686 563181537 /nfs/dbraw/zinc/18/15/37/563181537.db2.gz LFXUVASFWMONBG-RANIVTSPSA-N 0 3 443.519 4.264 1 0 IIAFHN O=C(Nc1ccc(F)cc1)[C@H](c1cc2ccccc2o1)N1CCN(c2ccncc2)CC1 ZINC000095598953 563192326 /nfs/dbraw/zinc/19/23/26/563192326.db2.gz VFWDYOUUXAILAE-DEOSSOPVSA-N 0 3 430.483 4.469 3 0 IIAFHN Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)c5cccnc5)CCCCN4[C@@H]3CO)cc2)c1 ZINC000095874178 563194749 /nfs/dbraw/zinc/19/47/49/563194749.db2.gz ZJACNHKRKAUMGK-OYUWMTPXSA-N 0 3 441.575 4.122 1 0 IIAFHN O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc32)CC1 ZINC000096909352 563197754 /nfs/dbraw/zinc/19/77/54/563197754.db2.gz XTLXHNSZJUTART-OAQYLSRUSA-N 0 3 440.547 4.371 1 0 IIAFHN COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCCC2)cc1 ZINC000096935163 563199476 /nfs/dbraw/zinc/19/94/76/563199476.db2.gz CTEHHBOBZOCAIT-BDYUSTAISA-N 0 3 447.579 4.430 1 0 IIAFHN CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000013596446 562996650 /nfs/dbraw/zinc/99/66/50/562996650.db2.gz DFKCKOFQOFLWAQ-LJQANCHMSA-N 0 3 435.593 4.301 3 0 IIAFHN COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 ZINC000013643293 562998670 /nfs/dbraw/zinc/99/86/70/562998670.db2.gz FLDRISVQKHOVEE-RUZDIDTESA-N 0 3 443.591 4.495 1 0 IIAFHN COc1cc(O)c([C@H](CCN2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661481 562999672 /nfs/dbraw/zinc/99/96/72/562999672.db2.gz ZLDAQCXGVCKEJL-LJQANCHMSA-N 0 3 445.556 4.443 3 0 IIAFHN Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000013779736 563006216 /nfs/dbraw/zinc/00/62/16/563006216.db2.gz MOAKYEVSWZWMBB-UHFFFAOYSA-N 0 3 432.929 4.326 1 0 IIAFHN CN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1 ZINC000013863680 563013374 /nfs/dbraw/zinc/01/33/74/563013374.db2.gz QHSKAAHDPBBIMT-UHFFFAOYSA-N 0 3 438.329 4.336 1 0 IIAFHN C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014948258 563015549 /nfs/dbraw/zinc/01/55/49/563015549.db2.gz NZASMWDMZPCYQT-RXYZOABWSA-N 0 3 434.515 4.282 1 0 IIAFHN COc1ccc([C@@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027736147 563046319 /nfs/dbraw/zinc/04/63/19/563046319.db2.gz CSLXDFVDKIVIGJ-SFTDATJTSA-N 0 3 448.972 4.022 1 0 IIAFHN CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(C)cc1 ZINC000027740274 563046488 /nfs/dbraw/zinc/04/64/88/563046488.db2.gz DDYPXZJCQYENBB-RTWAWAEBSA-N 0 3 432.973 4.322 1 0 IIAFHN COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCCN1CCCCC1 ZINC000028818830 563065055 /nfs/dbraw/zinc/06/50/55/563065055.db2.gz HZJBOQLHZGNORN-UHFFFAOYSA-N 0 3 437.515 4.351 1 0 IIAFHN Cc1ccc2c(cccc2OCCN2CCC(Cc3cc4c(cc3F)OCC(=O)N4)CC2)n1 ZINC000028887251 563068132 /nfs/dbraw/zinc/06/81/32/563068132.db2.gz XJPPJJAODBUHAJ-UHFFFAOYSA-N 0 3 449.526 4.347 1 0 IIAFHN COCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn32)n1 ZINC000028963534 563070889 /nfs/dbraw/zinc/07/08/89/563070889.db2.gz XZIFPNGYBYCPEQ-UHFFFAOYSA-N 0 3 434.519 4.107 1 0 IIAFHN COc1ccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+](C)C)cc2)C(=O)[N-]C3=O)cc1 ZINC000029048377 563072831 /nfs/dbraw/zinc/07/28/31/563072831.db2.gz DRCXPFUZXWNWPD-IWIPYMOSSA-N 0 3 442.519 4.223 1 0 IIAFHN CCN1CCC[C@@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029568256 563082815 /nfs/dbraw/zinc/08/28/15/563082815.db2.gz PWUCKHFRYSYFNL-SSDOTTSWSA-N 0 3 442.005 4.421 1 0 IIAFHN CCCCN(Cc1cccc(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040406624 563101371 /nfs/dbraw/zinc/10/13/71/563101371.db2.gz LFZSLJJHJDVWCW-JOCHJYFZSA-N 0 3 434.918 4.400 1 0 IIAFHN COc1ccc(C(=O)c2ccc(CN(CCN(C)C)Cc3ccccc3)cc2)cc1OC ZINC000040424219 563102875 /nfs/dbraw/zinc/10/28/75/563102875.db2.gz ZJYMHWZZRSPNMH-UHFFFAOYSA-N 0 3 432.564 4.499 1 0 IIAFHN Cc1ccc2c(cccc2N2CCN(CCCCc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000040939235 563113239 /nfs/dbraw/zinc/11/32/39/563113239.db2.gz SUOVQWNJZQBPSQ-UHFFFAOYSA-N 0 3 430.552 4.019 1 0 IIAFHN Cc1cccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(CCO)CC5)cc4)c3)nc21 ZINC000045303210 563129687 /nfs/dbraw/zinc/12/96/87/563129687.db2.gz GLSBIFBWLLAFIT-UHFFFAOYSA-N 0 3 426.564 4.315 1 0 IIAFHN Cc1cccc2nc(-c3cccc(-c4ccc(CN5CCN(CCO)CC5)cc4)c3)[nH]c21 ZINC000045303210 563129688 /nfs/dbraw/zinc/12/96/88/563129688.db2.gz GLSBIFBWLLAFIT-UHFFFAOYSA-N 0 3 426.564 4.315 1 0 IIAFHN CC[NH+](CC)CCN(C(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000049916493 563140756 /nfs/dbraw/zinc/14/07/56/563140756.db2.gz CIZDAIPOMPLIPZ-UHFFFAOYSA-N 0 3 439.581 4.200 1 0 IIAFHN CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(OC)c3)CC2)o1 ZINC000053243691 563141493 /nfs/dbraw/zinc/14/14/93/563141493.db2.gz FQXJXUUWCOUHJP-UHFFFAOYSA-N 0 3 434.584 4.215 1 0 IIAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000058634968 563145908 /nfs/dbraw/zinc/14/59/08/563145908.db2.gz QSAXWKNSMSMNNH-RTWAWAEBSA-N 0 3 434.989 4.231 1 0 IIAFHN CC(C)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000062225083 563152208 /nfs/dbraw/zinc/15/22/08/563152208.db2.gz FVQLJCRDLNBHPQ-SANMLTNESA-N 0 3 444.627 4.494 1 0 IIAFHN Cc1ccc2c(cccc2N2CCN(CCc3c(C)ccc4c3CCC(=O)N4C)CC2)n1 ZINC000064560425 563156339 /nfs/dbraw/zinc/15/63/39/563156339.db2.gz PDLXDQOODGXTSQ-UHFFFAOYSA-N 0 3 428.580 4.125 1 0 IIAFHN O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CNCc1ccccc1 ZINC000073170104 563169855 /nfs/dbraw/zinc/16/98/55/563169855.db2.gz KVNRZAJHZQDHSE-QFIPXVFZSA-N 0 3 425.475 4.310 1 0 IIAFHN O=C1Cc2c(cccc2N2CCN(CC[C@@H]3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1 ZINC000084725293 563178110 /nfs/dbraw/zinc/17/81/10/563178110.db2.gz JKXXYZQCPDWCDR-KRWDZBQOSA-N 0 3 432.543 4.119 1 0 IIAFHN Clc1ccc(OCc2noc(C[C@H]3CCN(CCOCc4ccccc4)C3)n2)cc1 ZINC000084740331 563178984 /nfs/dbraw/zinc/17/89/84/563178984.db2.gz AYUAXSWLGLROIF-LJQANCHMSA-N 0 3 427.932 4.383 1 0 IIAFHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 ZINC000095557584 563181725 /nfs/dbraw/zinc/18/17/25/563181725.db2.gz SNWYWCATTRKMFA-UMUMUWHJSA-N 0 3 425.529 4.125 1 0 IIAFHN COc1ccccc1OCCNC[C@H](O)COc1ccc2c(c1)[nH]c1c2cc(F)cc1F ZINC000096939556 563200040 /nfs/dbraw/zinc/20/00/40/563200040.db2.gz FUBQCZSSJFFDLR-INIZCTEOSA-N 0 3 442.462 4.016 1 0 IIAFHN CCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@@H]3O5 ZINC000003991148 562940496 /nfs/dbraw/zinc/94/04/96/562940496.db2.gz SFSHJEFDHGWFLD-HBMTYJCASA-N 0 3 447.575 4.183 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000013517486 562991128 /nfs/dbraw/zinc/99/11/28/562991128.db2.gz MPNXRNLTIOOSKE-AMGIVPHBSA-N 0 3 449.547 4.246 1 0 IIAFHN Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OC[C@H](O)CN(C)C)cc3)n2)c1 ZINC000013538023 562992515 /nfs/dbraw/zinc/99/25/15/562992515.db2.gz CRSRQGVEEUYTNA-QGZVFWFLSA-N 0 3 427.936 4.227 1 0 IIAFHN COc1cccc2c1CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643282 562998491 /nfs/dbraw/zinc/99/84/91/562998491.db2.gz DZPKRGYYFQWIFE-XMMPIXPASA-N 0 3 443.591 4.495 1 0 IIAFHN O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800383 563007732 /nfs/dbraw/zinc/00/77/32/563007732.db2.gz AWHFBFFVXKIBQI-UHFFFAOYSA-N 0 3 442.481 4.158 1 0 IIAFHN COCCOc1cccc(CN2CC[C@@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 ZINC000019117129 563022334 /nfs/dbraw/zinc/02/23/34/563022334.db2.gz USOWJBGHEKSPOO-QGZVFWFLSA-N 0 3 434.462 4.071 1 0 IIAFHN CCOc1cc2oc(=O)c3c(c2cc1OCC)CCN(CCN1CC2CCC(CC2)C1)C3 ZINC000027756310 563046833 /nfs/dbraw/zinc/04/68/33/563046833.db2.gz NOHZFZNUFORBBF-UHFFFAOYSA-N 0 3 440.584 4.071 1 0 IIAFHN CN1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000029205060 563076436 /nfs/dbraw/zinc/07/64/36/563076436.db2.gz YABFYZFAQGOUQI-CLAROIROSA-N 0 3 427.928 4.134 1 0 IIAFHN O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c54)CC3)nc2N1 ZINC000035971574 563090636 /nfs/dbraw/zinc/09/06/36/563090636.db2.gz PNRXQZLTVQCRMF-UHFFFAOYSA-N 0 3 448.542 4.240 1 0 IIAFHN CN(C)CCN[C@H](CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040566873 563104988 /nfs/dbraw/zinc/10/49/88/563104988.db2.gz YPCQIVRCIHARGF-GOSISDBHSA-N 0 3 447.423 4.347 1 0 IIAFHN COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C ZINC000040845762 563107392 /nfs/dbraw/zinc/10/73/92/563107392.db2.gz LYTSYCHITOYPQD-UHFFFAOYSA-N 0 3 448.354 4.366 1 0 IIAFHN O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(CNCc3ccccc3)c2)c1 ZINC000045187101 563122776 /nfs/dbraw/zinc/12/27/76/563122776.db2.gz DGTLZYLWZNIVAI-UHFFFAOYSA-N 0 3 449.620 4.018 1 0 IIAFHN [NH3+]C1CCN(CCc2ccc([N-]S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 ZINC000045229739 563125957 /nfs/dbraw/zinc/12/59/57/563125957.db2.gz MQBRCYNLKHJEIJ-UHFFFAOYSA-N 0 3 435.593 4.120 1 0 IIAFHN Cc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061902736 563147856 /nfs/dbraw/zinc/14/78/56/563147856.db2.gz RHCWEOLUJZLMSD-AREMUKBSSA-N 0 3 429.564 4.387 3 0 IIAFHN c1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc2o1 ZINC000062225060 563152172 /nfs/dbraw/zinc/15/21/72/563152172.db2.gz HUDWMNWXZIMODJ-RUZDIDTESA-N 0 3 442.567 4.117 1 0 IIAFHN O=C(c1ccno1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072102255 563162848 /nfs/dbraw/zinc/16/28/48/563162848.db2.gz YJGOFSXULJRCND-HXUWFJFHSA-N 0 3 430.430 4.072 1 0 IIAFHN Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)on1 ZINC000072184937 563168003 /nfs/dbraw/zinc/16/80/03/563168003.db2.gz FPBNSQACIXISSP-OAQYLSRUSA-N 0 3 444.457 4.381 1 0 IIAFHN Cc1nocc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185547 563168094 /nfs/dbraw/zinc/16/80/94/563168094.db2.gz WIYGXCOAMOORCS-NRFANRHFSA-N 0 3 444.457 4.381 1 0 IIAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 ZINC000095555810 563181402 /nfs/dbraw/zinc/18/14/02/563181402.db2.gz MIKXUARWWNWLNR-SDLDRHLBSA-N 0 3 443.519 4.264 1 0 IIAFHN COC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012580429 562982792 /nfs/dbraw/zinc/98/27/92/562982792.db2.gz AJSDZNJKRRYSJR-XMMPIXPASA-N 0 3 436.596 4.414 3 0 IIAFHN O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](CN1CC[C@@H](O)C1)c1ccccc1 ZINC000013488475 562989726 /nfs/dbraw/zinc/98/97/26/562989726.db2.gz YURULKGWGZYSBI-KNQAVFIVSA-N 0 3 444.453 4.070 1 0 IIAFHN Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OC[C@H](O)CN(C)C)cc3)ncn2)c1 ZINC000013538040 562992591 /nfs/dbraw/zinc/99/25/91/562992591.db2.gz UOOGYXHQWUAUFW-QGZVFWFLSA-N 0 3 427.936 4.227 1 0 IIAFHN CC(C)S(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1 ZINC000013560453 562994235 /nfs/dbraw/zinc/99/42/35/562994235.db2.gz DRLVREDBNDTEKI-UHFFFAOYSA-N 0 3 426.586 4.168 1 0 IIAFHN COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 ZINC000013643297 562998617 /nfs/dbraw/zinc/99/86/17/562998617.db2.gz XLHPOAMYVQMRPZ-RUZDIDTESA-N 0 3 443.591 4.495 1 0 IIAFHN COc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c(OC)c1 ZINC000013725231 563001277 /nfs/dbraw/zinc/00/12/77/563001277.db2.gz URRSRVUDGCPBSR-UHFFFAOYSA-N 0 3 427.545 4.280 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cc(-n3cccn3)ccn2)CC1 ZINC000013782298 563006711 /nfs/dbraw/zinc/00/67/11/563006711.db2.gz FGFQYKZDQPBWSH-UHFFFAOYSA-N 0 3 444.366 4.216 1 0 IIAFHN COc1cc2ncnc(Nc3c4c(ccc3Cl)OCO4)c2c(OC2CCN(C)CC2)c1 ZINC000014949400 563015571 /nfs/dbraw/zinc/01/55/71/563015571.db2.gz VVKSFHCTJLSWTD-UHFFFAOYSA-N 0 3 442.903 4.237 1 0 IIAFHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000022938340 563026369 /nfs/dbraw/zinc/02/63/69/563026369.db2.gz IYNOWNURHWSCAU-UHFFFAOYSA-N 0 3 427.592 4.143 1 0 IIAFHN C=C1N=C(C)C(C(=O)OC(C)C)[C@@H](C2=CC=CN(C(=O)OC(C)(C)C)C2)C1C(=O)OC ZINC000027717063 563045776 /nfs/dbraw/zinc/04/57/76/563045776.db2.gz KXPSHTDDZRHDJT-ZMESVYRVSA-N 0 3 432.517 4.410 1 0 IIAFHN O=S(=O)(c1cccc2ccccc21)n1ccc2c1ccc(Cl)c2N1CCNCC1 ZINC000028526393 563056953 /nfs/dbraw/zinc/05/69/53/563056953.db2.gz ZGXQWBKTMYXZPG-UHFFFAOYSA-N 0 3 425.941 4.095 1 0 IIAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000034595884 563086492 /nfs/dbraw/zinc/08/64/92/563086492.db2.gz QSAXWKNSMSMNNH-SFTDATJTSA-N 0 3 434.989 4.231 1 0 IIAFHN CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc32)CC1 ZINC000045227313 563125551 /nfs/dbraw/zinc/12/55/51/563125551.db2.gz SGCYFUPFDVYGHS-UHFFFAOYSA-N 0 3 440.345 4.393 1 0 IIAFHN Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC1 ZINC000045261660 563127838 /nfs/dbraw/zinc/12/78/38/563127838.db2.gz NTNOFWTZPPUTET-UHFFFAOYSA-N 0 3 425.920 4.469 1 0 IIAFHN CCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049013848 563135284 /nfs/dbraw/zinc/13/52/84/563135284.db2.gz SNMXKCDQIXPZQR-UHFFFAOYSA-N 0 3 432.590 4.079 1 0 IIAFHN Cc1ccc(N2CCN(CCNCc3ccc(F)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1 ZINC000058482665 563143504 /nfs/dbraw/zinc/14/35/04/563143504.db2.gz LEOGWKYQXPWXHU-SANMLTNESA-N 0 3 433.571 4.363 1 0 IIAFHN COc1ccccc1[C@@H](NC(=O)C1CCN(CCOc2ccccc2)CC1)c1ccccn1 ZINC000061928667 563150347 /nfs/dbraw/zinc/15/03/47/563150347.db2.gz IVWUECOXQHJUBD-AREMUKBSSA-N 0 3 445.563 4.087 3 0 IIAFHN CC(C)N1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181243 563167116 /nfs/dbraw/zinc/16/71/16/563167116.db2.gz DRWUWKNCGVEWML-FQEVSTJZSA-N 0 3 448.571 4.047 1 0 IIAFHN COc1cc(-c2nc(CNC3CCN(Cc4ccccc4)CC3)co2)cc(OC)c1OC ZINC000072183822 563167668 /nfs/dbraw/zinc/16/76/68/563167668.db2.gz LEXYZCIEPBZMEA-UHFFFAOYSA-N 0 3 437.540 4.122 1 0 IIAFHN Cc1nocc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185548 563168076 /nfs/dbraw/zinc/16/80/76/563168076.db2.gz WIYGXCOAMOORCS-OAQYLSRUSA-N 0 3 444.457 4.381 1 0 IIAFHN CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN ZINC000084712915 563177687 /nfs/dbraw/zinc/17/76/87/563177687.db2.gz ZCXZLRXOGNVBHN-UHFFFAOYSA-N 0 3 445.901 4.261 1 0 IIAFHN O=C(NCCN1CCCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 ZINC000095587141 563189351 /nfs/dbraw/zinc/18/93/51/563189351.db2.gz LTZRVNRMZXWRRI-UHFFFAOYSA-N 0 3 438.535 4.261 1 0 IIAFHN COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCC2)cc1 ZINC000096932193 563198839 /nfs/dbraw/zinc/19/88/39/563198839.db2.gz JADFRCNEVYMOAL-AOYPEHQESA-N 0 3 433.552 4.040 1 0 IIAFHN CCCCc1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)[nH]1 ZINC000011663984 562978945 /nfs/dbraw/zinc/97/89/45/562978945.db2.gz FZZOHMHEDXGVQD-UHFFFAOYSA-N 0 3 436.560 4.047 3 0 IIAFHN CCc1cc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)on1 ZINC000012432486 562982132 /nfs/dbraw/zinc/98/21/32/562982132.db2.gz XSXYMMFEWXWDQA-UHFFFAOYSA-N 0 3 433.552 4.253 3 0 IIAFHN O=C1CCN(CCc2ccccc2)CCN1[C@H](COc1ccccc1)Cc1ccccc1 ZINC000012474790 562982222 /nfs/dbraw/zinc/98/22/22/562982222.db2.gz LNFIOWKUVKUCNC-SANMLTNESA-N 0 3 428.576 4.454 3 0 IIAFHN CCN(CC)CCOC(=O)/C(=C/c1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000013724707 563001319 /nfs/dbraw/zinc/00/13/19/563001319.db2.gz YBNHIKJVNWEXCL-RCCKNPSSSA-N 0 3 443.540 4.147 1 0 IIAFHN O=C1OC2(CN1Cc1ccc(F)cc1)CCN(CCc1c[nH]c3ccc(F)cc13)CC2 ZINC000013743420 563003627 /nfs/dbraw/zinc/00/36/27/563003627.db2.gz DCGNOAVYFWPWHT-UHFFFAOYSA-N 0 3 425.479 4.476 1 0 IIAFHN O=C(c1cc(Cl)cc(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013782334 563006777 /nfs/dbraw/zinc/00/67/77/563006777.db2.gz XKSKSZQDVSSKGJ-UHFFFAOYSA-N 0 3 444.366 4.216 1 0 IIAFHN COc1cccc([C@@H](C)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156936 563029078 /nfs/dbraw/zinc/02/90/78/563029078.db2.gz JUNDJOOSHBSSDD-NFBKMPQASA-N 0 3 438.593 4.244 1 0 IIAFHN COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 ZINC000027743985 563046591 /nfs/dbraw/zinc/04/65/91/563046591.db2.gz LVUOVZMYEDGNTJ-RTBURBONSA-N 0 3 441.380 4.105 1 0 IIAFHN COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2O)cc1 ZINC000027743992 563046611 /nfs/dbraw/zinc/04/66/11/563046611.db2.gz LVUOVZMYEDGNTJ-OALUTQOASA-N 0 3 441.380 4.105 1 0 IIAFHN COc1ccc([C@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027746279 563046738 /nfs/dbraw/zinc/04/67/38/563046738.db2.gz YUUOBLYWHSFXIT-WOJBJXKFSA-N 0 3 448.972 4.022 1 0 IIAFHN O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCOc2ccccc2)CC1 ZINC000034802188 563087607 /nfs/dbraw/zinc/08/76/07/563087607.db2.gz YHMNXSIUGYBUAW-UHFFFAOYSA-N 0 3 441.575 4.499 1 0 IIAFHN O=C1NCCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000034841824 563088197 /nfs/dbraw/zinc/08/81/97/563088197.db2.gz VJOZSFVCVHBZFS-NRFANRHFSA-N 0 3 447.554 4.384 1 0 IIAFHN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049018626 563135527 /nfs/dbraw/zinc/13/55/27/563135527.db2.gz RHQJLSVFJVOPOM-UHFFFAOYSA-N 0 3 446.617 4.469 1 0 IIAFHN Cc1nc2nc(C(=O)NCc3cccs3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058583682 563145248 /nfs/dbraw/zinc/14/52/48/563145248.db2.gz SGEZVWVVAANXJG-UHFFFAOYSA-N 0 3 446.363 4.462 1 0 IIAFHN CC(C)n1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CCNCC3)ccc21 ZINC000064447293 563153237 /nfs/dbraw/zinc/15/32/37/563153237.db2.gz YKEFFXDXDCCGLC-UHFFFAOYSA-N 0 3 434.565 4.013 1 0 IIAFHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000095583671 563188355 /nfs/dbraw/zinc/18/83/55/563188355.db2.gz ZRLPIGUWGVCNHY-BHDDXSALSA-N 0 3 434.879 4.400 1 0 IIAFHN c1nncn1N[C@H](c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1 ZINC000096938103 563199721 /nfs/dbraw/zinc/19/97/21/563199721.db2.gz QSNKPYAFYVFGRW-SANMLTNESA-N 0 3 447.583 4.417 1 0 IIAFHN c1nncn1N[C@@H](c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1 ZINC000096938102 563199737 /nfs/dbraw/zinc/19/97/37/563199737.db2.gz QSNKPYAFYVFGRW-AREMUKBSSA-N 0 3 447.583 4.417 1 0 IIAFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000011678458 562979088 /nfs/dbraw/zinc/97/90/88/562979088.db2.gz GYKFWCDBQAFCLJ-SFTDATJTSA-N 0 3 448.972 4.022 1 0 in-man IIAFHN Cc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011791198 562979328 /nfs/dbraw/zinc/97/93/28/562979328.db2.gz DCLOKAULFABBDX-UHFFFAOYSA-N 0 3 443.591 4.268 1 0 IIAFHN CC(=O)Nc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1 ZINC000011934213 562979919 /nfs/dbraw/zinc/97/99/19/562979919.db2.gz AEAOSFKVUDSNOZ-UHFFFAOYSA-N 0 3 445.567 4.250 3 0 IIAFHN Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCN(C)C)sc2c1 ZINC000013534085 562992249 /nfs/dbraw/zinc/99/22/49/562992249.db2.gz CJAFZSNVOZKRNH-UHFFFAOYSA-N 0 3 431.949 4.194 1 0 IIAFHN Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12 ZINC000013641542 562998417 /nfs/dbraw/zinc/99/84/17/562998417.db2.gz XZYIYZYWEWKEQK-UHFFFAOYSA-N 0 3 438.963 4.022 1 0 IIAFHN O=C1N(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)CCCN1c1ccccc1 ZINC000013813771 563009092 /nfs/dbraw/zinc/00/90/92/563009092.db2.gz FFXZAVMSBRRUNZ-HSZRJFAPSA-N 0 3 435.568 4.261 1 0 IIAFHN O=C1N(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)CCCN1c1ccccc1 ZINC000013813774 563009143 /nfs/dbraw/zinc/00/91/43/563009143.db2.gz FFXZAVMSBRRUNZ-QHCPKHFHSA-N 0 3 435.568 4.261 1 0 IIAFHN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCCN(C)C ZINC000026570446 563033363 /nfs/dbraw/zinc/03/33/63/563033363.db2.gz WKGDJVQGCMFBLM-FGZHOGPDSA-N 0 3 439.600 4.487 1 0 IIAFHN C=C1N=C(C)C(C(=O)OC(C)C)[C@H](C2=CCN(C(=O)OC(C)(C)C)C=C2)C1C(=O)OC ZINC000027717090 563045735 /nfs/dbraw/zinc/04/57/35/563045735.db2.gz LVGAIMFISXBJEJ-WENBPLFZSA-N 0 3 432.517 4.410 1 0 IIAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027751006 563046770 /nfs/dbraw/zinc/04/67/70/563046770.db2.gz QSAXWKNSMSMNNH-LEWJYISDSA-N 0 3 434.989 4.231 1 0 IIAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(Br)ccc21 ZINC000029049807 563072986 /nfs/dbraw/zinc/07/29/86/563072986.db2.gz ZTWORKFXUOCZAV-MOSHPQCFSA-N 0 3 440.341 4.158 1 0 IIAFHN OC[C@@H]1CCN1CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125807 563074486 /nfs/dbraw/zinc/07/44/86/563074486.db2.gz MHMANWGURRVPBX-QHCPKHFHSA-N 0 3 434.559 4.129 1 0 IIAFHN O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc54)CC3)nc2N1 ZINC000035801598 563089971 /nfs/dbraw/zinc/08/99/71/563089971.db2.gz CGVZEZGEEUBAEK-UHFFFAOYSA-N 0 3 448.542 4.240 1 0 IIAFHN C[NH+](C)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040421749 563102360 /nfs/dbraw/zinc/10/23/60/563102360.db2.gz CIYVKTDRLOECFX-UHFFFAOYSA-N 0 3 433.895 4.266 1 0 IIAFHN Cc1ccc2c(cccc2N2CCN(CCCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040892489 563110058 /nfs/dbraw/zinc/11/00/58/563110058.db2.gz GIQHYUIXZZZJQF-HXUWFJFHSA-N 0 3 444.579 4.042 1 0 IIAFHN O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NC[C@H](O)C(F)(F)F ZINC000043120387 563118815 /nfs/dbraw/zinc/11/88/15/563118815.db2.gz HMBWNNQNRWCNOB-IBGZPJMESA-N 0 3 444.881 4.242 1 0 IIAFHN Cc1cc(N(CC(=O)NC2CCCCC2)CC(=O)NC2CCCCC2)c2ccccc2n1 ZINC000045340015 563131904 /nfs/dbraw/zinc/13/19/04/563131904.db2.gz LIYSWEYDIAOLCO-UHFFFAOYSA-N 0 3 436.600 4.247 1 0 IIAFHN CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc([C@H]3COc4ccccc4C3)nc21 ZINC000049032932 563135967 /nfs/dbraw/zinc/13/59/67/563135967.db2.gz ZXWHNSCCOSNSOJ-GOSISDBHSA-N 0 3 433.581 4.403 1 0 IIAFHN c1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)ccc2o1 ZINC000058592120 563145626 /nfs/dbraw/zinc/14/56/26/563145626.db2.gz HUDWMNWXZIMODJ-VWLOTQADSA-N 0 3 442.567 4.117 1 0 IIAFHN CC[C@@H](Nc1ncnc2sc3c(c21)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1 ZINC000064513174 563154066 /nfs/dbraw/zinc/15/40/66/563154066.db2.gz KYAUUVJZDKYWSC-UFUQCMIWSA-N 0 3 435.597 4.257 1 0 IIAFHN O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c(F)cccc54)CC3)nc2N1 ZINC000071318368 563162021 /nfs/dbraw/zinc/16/20/21/563162021.db2.gz PZKFEDNPDKFAPL-UHFFFAOYSA-N 0 3 448.542 4.240 1 0 IIAFHN O=C1CCc2ccc(OCCCCN3CCN(c4ccc(F)c5ccccc54)CC3)nc2N1 ZINC000071318733 563162145 /nfs/dbraw/zinc/16/21/45/563162145.db2.gz SNRFPPXPEBWCDV-UHFFFAOYSA-N 0 3 448.542 4.240 1 0 IIAFHN Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@@H](N)c5ccccc5)n4)cc32)c(F)n1 ZINC000073129823 563168643 /nfs/dbraw/zinc/16/86/43/563168643.db2.gz YGMPEFYYVAJTDF-HXUWFJFHSA-N 0 3 440.482 4.487 1 0 IIAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 ZINC000095557583 563181711 /nfs/dbraw/zinc/18/17/11/563181711.db2.gz SNWYWCATTRKMFA-UZQMFHLOSA-N 0 3 425.529 4.125 1 0 IIAFHN COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCCC2)cc1 ZINC000096935160 563199452 /nfs/dbraw/zinc/19/94/52/563199452.db2.gz CTEHHBOBZOCAIT-XNMGPUDCSA-N 0 3 447.579 4.430 1 0 IIAFHN O=C(c1ccc(-n2c(=O)c3ccccc3[nH]c2=S)cc1)N1CCN(C2CCCCC2)CC1 ZINC000003051798 562932311 /nfs/dbraw/zinc/93/23/11/562932311.db2.gz REWRJMXYIIGPGU-UHFFFAOYSA-N 0 3 448.592 4.139 1 0 IIAFHN CN1CCC(Oc2ccc(NC/C=C/c3cc(C(N)=[NH2+])ccc3[O-])cc2C(F)(F)F)CC1 ZINC000013441125 562986349 /nfs/dbraw/zinc/98/63/49/562986349.db2.gz RUYKLYHEIHLGDA-NSCUHMNNSA-N 0 3 448.489 4.293 1 0 IIAFHN O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](CN1CC[C@@H](O)C1)c1ccccc1 ZINC000013488473 562989685 /nfs/dbraw/zinc/98/96/85/562989685.db2.gz VQLWORQLQXNPGX-KNQAVFIVSA-N 0 3 444.453 4.070 1 0 IIAFHN CN(CCCN(C)c1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560146 562994171 /nfs/dbraw/zinc/99/41/71/562994171.db2.gz ZKXYOSOZCXVQNK-UHFFFAOYSA-N 0 3 440.415 4.461 1 0 IIAFHN COc1cccc2c1CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643284 562998545 /nfs/dbraw/zinc/99/85/45/562998545.db2.gz DZPKRGYYFQWIFE-DEOSSOPVSA-N 0 3 443.591 4.495 1 0 IIAFHN O=C1N(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 ZINC000013813755 563009154 /nfs/dbraw/zinc/00/91/54/563009154.db2.gz CUKKDSZGDDPEQR-JOCHJYFZSA-N 0 3 439.531 4.010 1 0 IIAFHN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCN(C)C ZINC000013863466 563013337 /nfs/dbraw/zinc/01/33/37/563013337.db2.gz WKGDJVQGCMFBLM-FCHUYYIVSA-N 0 3 439.600 4.487 1 0 IIAFHN COc1cc(CN2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1O ZINC000019836507 563023177 /nfs/dbraw/zinc/02/31/77/563023177.db2.gz YKONSQOOTQAPKJ-HXUWFJFHSA-N 0 3 429.992 4.149 3 0 IIAFHN c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1 ZINC000022463277 563025681 /nfs/dbraw/zinc/02/56/81/563025681.db2.gz ZUXIYCHITJQXIU-UHFFFAOYSA-N 0 3 439.625 4.450 1 0 in-man IIAFHN COc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O ZINC000026654551 563034797 /nfs/dbraw/zinc/03/47/97/563034797.db2.gz JEBVCVUBEGERDC-UHFFFAOYSA-N 0 3 435.524 4.230 1 0 IIAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027736396 563046303 /nfs/dbraw/zinc/04/63/03/563046303.db2.gz QDYPFYYQCPPKQF-NHCUHLMSSA-N 0 3 434.989 4.231 1 0 IIAFHN CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@H](OC)c2scnc2C)CC1 ZINC000027984501 563048770 /nfs/dbraw/zinc/04/87/70/563048770.db2.gz LDPBLXUOCDBXEC-FQEVSTJZSA-N 0 3 431.602 4.063 1 0 IIAFHN CN(C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)C2CC2)n1 ZINC000028963725 563070922 /nfs/dbraw/zinc/07/09/22/563070922.db2.gz QNIFAASGNLDODC-UHFFFAOYSA-N 0 3 430.487 4.008 1 0 IIAFHN CN(C)Cc1ccn2c(c1)nc(-c1ccc(F)c(Br)c1)c2-c1ccnc(N)n1 ZINC000028963811 563070925 /nfs/dbraw/zinc/07/09/25/563070925.db2.gz BKJWKUMTUMMVEZ-UHFFFAOYSA-N 0 3 441.308 4.004 1 0 IIAFHN CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F ZINC000029129936 563075533 /nfs/dbraw/zinc/07/55/33/563075533.db2.gz KTXYACXXINQJMM-UHFFFAOYSA-N 0 3 431.939 4.301 1 0 IIAFHN CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1 ZINC000029129940 563075537 /nfs/dbraw/zinc/07/55/37/563075537.db2.gz GMTUNRCWXIGLSX-UHFFFAOYSA-N 0 3 431.939 4.301 1 0 IIAFHN O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CCN(CCCc2ccccc2)CC1 ZINC000034012150 563085222 /nfs/dbraw/zinc/08/52/22/563085222.db2.gz VOIDYPPBGZRJMW-XMMPIXPASA-N 0 3 427.592 4.406 1 0 IIAFHN O=C1OCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040896899 563110593 /nfs/dbraw/zinc/11/05/93/563110593.db2.gz WJHNHOUMKXMLGR-UHFFFAOYSA-N 0 3 439.537 4.384 1 0 IIAFHN CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(CN4CCC(O)CC4)cc3)n2n1 ZINC000040976390 563115347 /nfs/dbraw/zinc/11/53/47/563115347.db2.gz FEOIHIRAFQRGFU-UHFFFAOYSA-N 0 3 445.542 4.129 1 0 IIAFHN Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)s3)nc21 ZINC000045167907 563122447 /nfs/dbraw/zinc/12/24/47/563122447.db2.gz QRCZWRSHVKQRDG-UHFFFAOYSA-N 0 3 432.593 4.377 1 0 IIAFHN Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)s3)[nH]c21 ZINC000045167907 563122448 /nfs/dbraw/zinc/12/24/48/563122448.db2.gz QRCZWRSHVKQRDG-UHFFFAOYSA-N 0 3 432.593 4.377 1 0 IIAFHN O=C(NC1CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1nc(-c2ccccc2)c[nH]1 ZINC000045189458 563123187 /nfs/dbraw/zinc/12/31/87/563123187.db2.gz BQNDQDQPDLRGFM-UHFFFAOYSA-N 0 3 431.515 4.134 1 0 IIAFHN O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccccc3)cc2)c1 ZINC000045190819 563123585 /nfs/dbraw/zinc/12/35/85/563123585.db2.gz GJZULMAFLPFBBB-UHFFFAOYSA-N 0 3 449.620 4.018 1 0 IIAFHN O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F)c1cccc(CCC2CC2)c1 ZINC000045195128 563124456 /nfs/dbraw/zinc/12/44/56/563124456.db2.gz WWAVDHMIDNYLGR-XZOQPEGZSA-N 0 3 448.529 4.273 1 0 IIAFHN CN1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000066058895 563156905 /nfs/dbraw/zinc/15/69/05/563156905.db2.gz ZKCNIXIETHVZQO-UHFFFAOYSA-N 0 3 440.632 4.183 1 0 IIAFHN CCOC(=O)c1noc2nc(C)nc(NCC3CCN(Cc4ccc(Cl)cc4)CC3)c21 ZINC000021539144 521607137 /nfs/dbraw/zinc/60/71/37/521607137.db2.gz KKJOKPAVVMQKOC-UHFFFAOYSA-N 0 3 443.935 4.080 1 0 IIAFHN CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000001494103 562922354 /nfs/dbraw/zinc/92/23/54/562922354.db2.gz ZCIXBBSRVLSRJQ-QPJJXVBHSA-N 0 3 426.318 4.192 1 0 in-vivo IIAFHN CCN(CC)C[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000001533205 562922439 /nfs/dbraw/zinc/92/24/39/562922439.db2.gz RYRRTFOXOGWBBY-QHCPKHFHSA-N 0 3 439.581 4.024 1 0 IIAFHN CCn1c2ccccc2c2sc(C(=O)N(CCN(C)C)Cc3ccccc3)cc2c1=O ZINC000008599050 562954574 /nfs/dbraw/zinc/95/45/74/562954574.db2.gz IKUVIERWOZKGJD-UHFFFAOYSA-N 0 3 433.577 4.440 1 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccc(F)c1 ZINC000013609688 562997713 /nfs/dbraw/zinc/99/77/13/562997713.db2.gz SEYOJLYQIAAVHG-QHCPKHFHSA-N 0 3 447.485 4.012 1 0 IIAFHN O=C(CC[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 ZINC000013637006 562998344 /nfs/dbraw/zinc/99/83/44/562998344.db2.gz CNDGIAMBNKDVEK-QGZVFWFLSA-N 0 3 430.495 4.045 3 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ncc[nH]3)n2)CC1 ZINC000013782352 563006831 /nfs/dbraw/zinc/00/68/31/563006831.db2.gz MFVMDLRHMCIQDH-UHFFFAOYSA-N 0 3 444.366 4.421 1 0 IIAFHN C[C@H](CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939260 563026697 /nfs/dbraw/zinc/02/66/97/563026697.db2.gz RDJZKBHLFPKGGZ-OAQYLSRUSA-N 0 3 428.584 4.103 1 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000026385777 563031522 /nfs/dbraw/zinc/03/15/22/563031522.db2.gz ZYLFHFHILRRKIV-UUOWRZLLSA-N 0 3 443.522 4.434 1 0 IIAFHN O[C@@H](Cn1ccc2ccccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576345 563033749 /nfs/dbraw/zinc/03/37/49/563033749.db2.gz KHRFUGBLQLKPKV-AREMUKBSSA-N 0 3 425.576 4.409 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 ZINC000026741980 563036245 /nfs/dbraw/zinc/03/62/45/563036245.db2.gz PUAAUDBUJSSOLX-NBGIEHNGSA-N 0 3 433.504 4.305 1 0 IIAFHN COc1ccccc1N1CCN(CC[C@H]2OC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027882043 563047835 /nfs/dbraw/zinc/04/78/35/563047835.db2.gz KNNJCPUQROMMIJ-JOCHJYFZSA-N 0 3 440.584 4.317 1 0 IIAFHN COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC(C)(C)C2 ZINC000027894074 563048076 /nfs/dbraw/zinc/04/80/76/563048076.db2.gz NSKUDJHDLLANRG-QFIPXVFZSA-N 0 3 428.548 4.448 1 0 IIAFHN CN(C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1 ZINC000028134376 563051439 /nfs/dbraw/zinc/05/14/39/563051439.db2.gz MHCFBHSRMGVXJO-FTJBHMTQSA-N 0 3 441.575 4.453 1 0 IIAFHN COc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1C(F)(F)F ZINC000034047042 563085359 /nfs/dbraw/zinc/08/53/59/563085359.db2.gz NUQIWUDCYUVVRC-UHFFFAOYSA-N 0 3 429.236 4.375 1 0 IIAFHN N[C@H](CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040894970 563110340 /nfs/dbraw/zinc/11/03/40/563110340.db2.gz KBDZNPZEVVOHHM-MRXNPFEDSA-N 0 3 441.354 4.484 1 0 IIAFHN CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)CC1 ZINC000045168898 563122705 /nfs/dbraw/zinc/12/27/05/563122705.db2.gz IKLWHGNPSFTQTL-UHFFFAOYSA-N 0 3 443.526 4.222 1 0 IIAFHN CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(O)c2)CC1 ZINC000045228002 563125655 /nfs/dbraw/zinc/12/56/55/563125655.db2.gz JXBFUSRTMOBGSW-UHFFFAOYSA-N 0 3 434.515 4.279 1 0 IIAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1 ZINC000064527893 563154650 /nfs/dbraw/zinc/15/46/50/563154650.db2.gz CQJCMAHTSPVMHW-BJKOFHAPSA-N 0 3 444.566 4.339 1 0 IIAFHN CC(C)N1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181242 563167155 /nfs/dbraw/zinc/16/71/55/563167155.db2.gz DRWUWKNCGVEWML-HXUWFJFHSA-N 0 3 448.571 4.047 1 0 IIAFHN CNC(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12 ZINC000084731603 563178637 /nfs/dbraw/zinc/17/86/37/563178637.db2.gz OKARYGQEKFKXKG-QGZVFWFLSA-N 0 3 436.980 4.009 1 0 IIAFHN C/C=C/c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@H]23)cc1 ZINC000095605191 563193881 /nfs/dbraw/zinc/19/38/81/563193881.db2.gz RZMBMSVRIOKJNG-PUDUKCIHSA-N 0 3 435.568 4.185 1 0 IIAFHN COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CCc3c(C)cc(OCCN(C)C)c(C)c3C2)cc1 ZINC000004222669 562942774 /nfs/dbraw/zinc/94/27/74/562942774.db2.gz PEQPLIBMIRFRGH-SIKLNZKXSA-N 0 3 438.612 4.310 1 0 IIAFHN O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](CN1CC[C@@H](O)C1)c1ccccc1 ZINC000013488474 562989652 /nfs/dbraw/zinc/98/96/52/562989652.db2.gz VQLWORQLQXNPGX-DENIHFKCSA-N 0 3 444.453 4.070 1 0 IIAFHN O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2 ZINC000013806826 563008529 /nfs/dbraw/zinc/00/85/29/563008529.db2.gz GKBLBGBXCLKVGY-KRWDZBQOSA-N 0 3 430.379 4.279 1 0 IIAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3Cl)CC2)CC1 ZINC000022926623 563025961 /nfs/dbraw/zinc/02/59/61/563025961.db2.gz ZFBNYTWVJDQKTP-UHFFFAOYSA-N 0 3 428.960 4.017 1 0 IIAFHN COc1cccc([C@H](C)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156959 563029172 /nfs/dbraw/zinc/02/91/72/563029172.db2.gz JUNDJOOSHBSSDD-REWPJTCUSA-N 0 3 438.593 4.244 1 0 IIAFHN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCC(c2ccccc2)CC1 ZINC000026280112 563030646 /nfs/dbraw/zinc/03/06/46/563030646.db2.gz RCILDDKJWKDONY-UHFFFAOYSA-N 0 3 439.559 4.362 1 0 IIAFHN CCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 ZINC000026487417 563032457 /nfs/dbraw/zinc/03/24/57/563032457.db2.gz DDMYNHBVPCPEHU-UHFFFAOYSA-N 0 3 438.535 4.146 1 0 IIAFHN O=S(=O)([N-]c1ccc2nccc(N3CC[NH2+]CC3)c2c1)c1ccc(-c2ccccc2)cc1 ZINC000026720148 563035605 /nfs/dbraw/zinc/03/56/05/563035605.db2.gz PMKGXTGSQFTEEH-UHFFFAOYSA-N 0 3 444.560 4.112 1 0 IIAFHN CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC)C1=O ZINC000027733906 563046198 /nfs/dbraw/zinc/04/61/98/563046198.db2.gz OSBBUKIFSYWUNJ-NHCUHLMSSA-N 0 3 434.989 4.495 1 0 IIAFHN COc1ccc([C@@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027745499 563046601 /nfs/dbraw/zinc/04/66/01/563046601.db2.gz NFZYSDWLIOQBHJ-SFTDATJTSA-N 0 3 448.972 4.022 1 0 IIAFHN COc1ccc([C@@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027746290 563046735 /nfs/dbraw/zinc/04/67/35/563046735.db2.gz YUUOBLYWHSFXIT-PMACEKPBSA-N 0 3 448.972 4.022 1 0 IIAFHN COc1ccccc1N1CCN(CC[C@@H]2OCC(C)(C)c3cc(OC)c(OC)cc32)CC1 ZINC000027903220 563048477 /nfs/dbraw/zinc/04/84/77/563048477.db2.gz RSJLMCWHTWJLBQ-QFIPXVFZSA-N 0 3 440.584 4.274 1 0 IIAFHN CN1CCN(Cc2cccc(-c3cc(NCCCn4ccnc4)c4ccccc4n3)c2)CC1 ZINC000028246848 563052212 /nfs/dbraw/zinc/05/22/12/563052212.db2.gz STQGDTJVPDFSBX-UHFFFAOYSA-N 0 3 440.595 4.348 1 0 IIAFHN COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)cc(OC)c1 ZINC000028459837 563055027 /nfs/dbraw/zinc/05/50/27/563055027.db2.gz MYJXITMYZFOWIL-ZNZIZOMTSA-N 0 3 433.548 4.144 1 0 IIAFHN Nc1ccc(S(=O)(=O)n2cc([C@@H]3CCN(Cc4ccccc4)C3)c3ccccc32)cc1 ZINC000028526107 563056895 /nfs/dbraw/zinc/05/68/95/563056895.db2.gz WABXECNSEHBCHO-HXUWFJFHSA-N 0 3 431.561 4.450 1 0 IIAFHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1 ZINC000028895205 563068702 /nfs/dbraw/zinc/06/87/02/563068702.db2.gz VTHYCJFUJNWGCB-SANMLTNESA-N 0 3 441.575 4.225 1 0 IIAFHN CCN1CCC[C@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029568260 563082806 /nfs/dbraw/zinc/08/28/06/563082806.db2.gz PWUCKHFRYSYFNL-ZETCQYMHSA-N 0 3 442.005 4.421 1 0 IIAFHN C[C@@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000034072864 563085465 /nfs/dbraw/zinc/08/54/65/563085465.db2.gz ZFBYBMSLWDHRKG-OAQYLSRUSA-N 0 3 448.611 4.235 1 0 IIAFHN OC1CCN(CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000034631108 563086583 /nfs/dbraw/zinc/08/65/83/563086583.db2.gz LNKQLDXMYFJALH-UHFFFAOYSA-N 0 3 446.526 4.452 1 0 IIAFHN O[C@@H](Cn1c2ccccc2c2c1CCCC2)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860118 563107934 /nfs/dbraw/zinc/10/79/34/563107934.db2.gz NSNPFKQEMXFKKM-NOENIZQJSA-N 0 3 429.608 4.212 1 0 IIAFHN O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1 ZINC000045187199 563122907 /nfs/dbraw/zinc/12/29/07/563122907.db2.gz VUGNDOCWMHKRNM-UHFFFAOYSA-N 0 3 449.620 4.018 1 0 IIAFHN CCOc1c(CNCCCNc2nc3ccccc3[nH]2)cc(Br)cc1OC ZINC000045192544 563123899 /nfs/dbraw/zinc/12/38/99/563123899.db2.gz QUKAEPFPXDCTGX-UHFFFAOYSA-N 0 3 433.350 4.325 1 0 IIAFHN CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc5c(c4)CCCC5=O)cc32)CC1 ZINC000045230771 563126243 /nfs/dbraw/zinc/12/62/43/563126243.db2.gz ZFSTZCICJFOCDB-UHFFFAOYSA-N 0 3 429.524 4.150 1 0 IIAFHN COc1ccc(C2=NN(Cc3ccc(CN(C)C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045350057 563132141 /nfs/dbraw/zinc/13/21/41/563132141.db2.gz XRMZXWCUVMFYJF-FCHUYYIVSA-N 0 3 433.552 4.094 1 0 IIAFHN O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1 ZINC000059114247 563146254 /nfs/dbraw/zinc/14/62/54/563146254.db2.gz WZHAQWFZACLGKI-UHFFFAOYSA-N 0 3 431.580 4.120 1 0 IIAFHN CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C(C)C)cc3)c2)CC1 ZINC000071295278 563161629 /nfs/dbraw/zinc/16/16/29/563161629.db2.gz IMMOUXZOUPDXQI-UHFFFAOYSA-N 0 3 425.598 4.139 1 0 IIAFHN Cc1oncc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185145 563167994 /nfs/dbraw/zinc/16/79/94/563167994.db2.gz GRVARVTXMWWZOZ-NRFANRHFSA-N 0 3 444.457 4.381 1 0 IIAFHN CCN1CCN(c2nc(C)cc(NCCCNc3ccnc4cc(Cl)ccc43)n2)CC1 ZINC000084739069 563178933 /nfs/dbraw/zinc/17/89/33/563178933.db2.gz ZBLCEIBNOOBMTF-UHFFFAOYSA-N 0 3 439.995 4.043 1 0 IIAFHN Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1 ZINC000013538044 562992594 /nfs/dbraw/zinc/99/25/94/562992594.db2.gz UOOGYXHQWUAUFW-KRWDZBQOSA-N 0 3 427.936 4.227 1 0 IIAFHN COc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 ZINC000013743424 563003583 /nfs/dbraw/zinc/00/35/83/563003583.db2.gz YRNRPVJNCDCCPQ-UHFFFAOYSA-N 0 3 437.515 4.345 1 0 IIAFHN Cc1cccc(NC(=O)N[C@@H]2N=C([C@H]3CCC(C)(C)CCN3)c3ccccc3N(C)C2=O)c1 ZINC000013764012 563005521 /nfs/dbraw/zinc/00/55/21/563005521.db2.gz GEZSVVYDSSUCDY-OFNKIYASSA-N 0 3 447.583 4.077 1 0 IIAFHN COc1ccc(C(=O)Nc2ccccc2NC(=O)C2CCN(c3ccncc3)CC2)cc1 ZINC000026183222 563029708 /nfs/dbraw/zinc/02/97/08/563029708.db2.gz YIBBFDIQOYYHHG-UHFFFAOYSA-N 0 3 430.508 4.198 1 0 IIAFHN O[C@H](Cn1ccc2ccccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576344 563033725 /nfs/dbraw/zinc/03/37/25/563033725.db2.gz KHRFUGBLQLKPKV-SANMLTNESA-N 0 3 425.576 4.409 1 0 IIAFHN O=C(C[C@@H]1c2ccccc2N=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1 ZINC000027087745 563039260 /nfs/dbraw/zinc/03/92/60/563039260.db2.gz AOVVNXHGLKHYAS-RUZDIDTESA-N 0 3 440.547 4.274 1 0 IIAFHN COc1ccc([C@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027736143 563046358 /nfs/dbraw/zinc/04/63/58/563046358.db2.gz CSLXDFVDKIVIGJ-NHCUHLMSSA-N 0 3 448.972 4.022 1 0 IIAFHN COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3cccc(Cl)c3)CC1)OCC2 ZINC000027886836 563047954 /nfs/dbraw/zinc/04/79/54/563047954.db2.gz LNWMCRPQBDBJOF-XMMPIXPASA-N 0 3 430.976 4.357 1 0 IIAFHN CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1 ZINC000028130115 563051277 /nfs/dbraw/zinc/05/12/77/563051277.db2.gz NSWBJPTXKZWEHU-HXUWFJFHSA-N 0 3 434.367 4.019 1 0 IIAFHN COc1ccc(N2CCN(c3cc(F)cc(F)c3)C2=O)cc1OCCN1CCCCC1 ZINC000028528619 563057276 /nfs/dbraw/zinc/05/72/76/563057276.db2.gz YZUSWQAUOYHBCB-UHFFFAOYSA-N 0 3 431.483 4.285 1 0 IIAFHN C[C@@H]1CN(c2cccc3cc(F)ccc32)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821521 563065308 /nfs/dbraw/zinc/06/53/08/563065308.db2.gz BVWYBVKUPUODDY-DWXRJYCRSA-N 0 3 447.554 4.292 1 0 IIAFHN CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029131554 563075715 /nfs/dbraw/zinc/07/57/15/563075715.db2.gz HBSKTTXZUZBHRU-UHFFFAOYSA-N 0 3 425.598 4.149 1 0 IIAFHN NC[C@H](NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040897102 563110571 /nfs/dbraw/zinc/11/05/71/563110571.db2.gz PUBMTSUNTTWJEJ-IBGZPJMESA-N 0 3 428.521 4.111 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 ZINC000040953199 563114294 /nfs/dbraw/zinc/11/42/94/563114294.db2.gz MFUWMPKHVOQTMZ-HSZRJFAPSA-N 0 3 449.547 4.031 1 0 IIAFHN Cc1ccc(NC(=O)c2nc(N3CCN(c4ccncc4)CC3)ccc2Cl)cc1F ZINC000045194841 563124370 /nfs/dbraw/zinc/12/43/70/563124370.db2.gz ANIAOFSVGZRHHQ-UHFFFAOYSA-N 0 3 425.895 4.156 1 0 IIAFHN CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc([C@@H]3COc4ccccc4C3)nc21 ZINC000049032934 563135938 /nfs/dbraw/zinc/13/59/38/563135938.db2.gz ZXWHNSCCOSNSOJ-SFHVURJKSA-N 0 3 433.581 4.403 1 0 IIAFHN Clc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000062225099 563152184 /nfs/dbraw/zinc/15/21/84/563152184.db2.gz KXQPTOZBRGBQFT-QHCPKHFHSA-N 0 3 436.991 4.024 1 0 IIAFHN Cc1c2c(ccc1OCCCCN1CCN(c3cccc4ccccc43)CC1)CNC2=O ZINC000064548452 563155436 /nfs/dbraw/zinc/15/54/36/563155436.db2.gz GWGIUBSVFHLVKW-UHFFFAOYSA-N 0 3 429.564 4.373 1 0 IIAFHN Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NC[C@H]1CCCCN1CCC2 ZINC000071341610 563162677 /nfs/dbraw/zinc/16/26/77/563162677.db2.gz VNNXUBVMSLWQDG-LJQANCHMSA-N 0 3 448.611 4.252 1 0 IIAFHN O=C(c1ccno1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072102256 563162817 /nfs/dbraw/zinc/16/28/17/563162817.db2.gz YJGOFSXULJRCND-FQEVSTJZSA-N 0 3 430.430 4.072 1 0 IIAFHN CCN1CCCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181245 563167130 /nfs/dbraw/zinc/16/71/30/563167130.db2.gz ZJJBZMRNPYYBRV-FQEVSTJZSA-N 0 3 448.571 4.048 1 0 IIAFHN Cc1nc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 ZINC000072185512 563168062 /nfs/dbraw/zinc/16/80/62/563168062.db2.gz PSTZAAKKPZCWKU-NRFANRHFSA-N 0 3 444.457 4.381 1 0 IIAFHN CN(C)C(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12 ZINC000084672545 563175637 /nfs/dbraw/zinc/17/56/37/563175637.db2.gz YWGYOBHYPGNKAP-IBGZPJMESA-N 0 3 433.017 4.212 1 0 IIAFHN CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084727551 563178230 /nfs/dbraw/zinc/17/82/30/563178230.db2.gz MOROKSJAULAYHU-HXUWFJFHSA-N 0 3 447.539 4.152 1 0 IIAFHN COc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1NC1CCN(C)CC1 ZINC000095580273 563187279 /nfs/dbraw/zinc/18/72/79/563187279.db2.gz WPXVYWYYVFQYEP-UHFFFAOYSA-N 0 3 433.961 4.046 1 0 IIAFHN C[C@@H]1CN(c2ccc(F)c([N-]S(=O)(=O)c3ccc(-c4ccoc4)c(F)c3)c2)C[C@H](C)[NH2+]1 ZINC000095598541 563192189 /nfs/dbraw/zinc/19/21/89/563192189.db2.gz XVHDMEOZCDZIEC-GASCZTMLSA-N 0 3 447.507 4.212 1 0 IIAFHN OCC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174006 563196083 /nfs/dbraw/zinc/19/60/83/563196083.db2.gz BSENSVKSTZLQGD-UHFFFAOYSA-N 0 3 438.535 4.258 1 0 IIAFHN Cn1cc(C2=CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000003976853 562940231 /nfs/dbraw/zinc/94/02/31/562940231.db2.gz HMBHJNCGAIXIKJ-VWLOTQADSA-N 0 3 433.527 4.210 1 0 IIAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn21 ZINC000009406514 562970184 /nfs/dbraw/zinc/97/01/84/562970184.db2.gz UGFKZZDZWMYROM-GOSISDBHSA-N 0 3 434.565 4.439 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3ccnc3)n2)CC1 ZINC000012356337 562981309 /nfs/dbraw/zinc/98/13/09/562981309.db2.gz TXLLMBFXXGBJFH-UHFFFAOYSA-N 0 3 444.366 4.216 1 0 IIAFHN O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800388 563007730 /nfs/dbraw/zinc/00/77/30/563007730.db2.gz LZTYLQCFLVOYDH-UHFFFAOYSA-N 0 3 438.518 4.409 1 0 IIAFHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835839 563012247 /nfs/dbraw/zinc/01/22/47/563012247.db2.gz KTCCCXMNJFFEIS-BWKNWUBXSA-N 0 3 428.523 4.090 1 0 IIAFHN COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C[C@@H](C)C(=O)c1ccc(C)cc1)C2 ZINC000013980980 563014220 /nfs/dbraw/zinc/01/42/20/563014220.db2.gz UMARMBAQEGJZMU-IHOQNPOQSA-N 0 3 433.548 4.048 1 0 IIAFHN O[C@H]1CCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927545 563026187 /nfs/dbraw/zinc/02/61/87/563026187.db2.gz FEVPYBAQJXRXBI-RDGATRHJSA-N 0 3 444.566 4.240 1 0 IIAFHN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCCN(c2noc3ccccc32)CC1 ZINC000027197548 563040488 /nfs/dbraw/zinc/04/04/88/563040488.db2.gz FOWNWEAIIITWBW-UHFFFAOYSA-N 0 3 442.585 4.128 1 0 IIAFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2 ZINC000029062146 563073764 /nfs/dbraw/zinc/07/37/64/563073764.db2.gz IPGHATJIKSKXQN-UHFFFAOYSA-N 0 3 431.536 4.139 1 0 IIAFHN Cc1cc(-c2ccoc2)ccc1S(=O)(=O)[N-]c1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1F ZINC000035998198 563090733 /nfs/dbraw/zinc/09/07/33/563090733.db2.gz MDIMTUAIQYXVLD-CALCHBBNSA-N 0 3 443.544 4.382 1 0 IIAFHN O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000036190533 563092055 /nfs/dbraw/zinc/09/20/55/563092055.db2.gz VQLWORQLQXNPGX-UGKGYDQZSA-N 0 3 444.453 4.070 1 0 IIAFHN CC(C)NC(=N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)NC(C)C)cn3)cc2)nc1 ZINC000040895611 563110370 /nfs/dbraw/zinc/11/03/70/563110370.db2.gz UFSLYFKVCKTAEG-UHFFFAOYSA-N 0 3 430.560 4.500 1 0 IIAFHN CCCCN(Cc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916141 563111344 /nfs/dbraw/zinc/11/13/44/563111344.db2.gz HTECLVGPBIKBCN-JOCHJYFZSA-N 0 3 434.918 4.400 1 0 IIAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 ZINC000040943528 563113673 /nfs/dbraw/zinc/11/36/73/563113673.db2.gz BAIWKWLUINJQMA-GOSISDBHSA-N 0 3 439.506 4.336 1 0 in-vitro IIAFHN CN(C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)nc1 ZINC000040953704 563114289 /nfs/dbraw/zinc/11/42/89/563114289.db2.gz YAHTVMUYWFSGED-UHFFFAOYSA-N 0 3 438.579 4.004 1 0 IIAFHN CCCCN1CCN([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 ZINC000040954963 563114589 /nfs/dbraw/zinc/11/45/89/563114589.db2.gz BVPCSUOXZMCYMH-JOXZBDCSSA-N 0 3 432.693 4.147 1 0 IIAFHN Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)cc3)nc21 ZINC000045228477 563125722 /nfs/dbraw/zinc/12/57/22/563125722.db2.gz BFPDAOYQEPYJOP-UHFFFAOYSA-N 0 3 426.564 4.315 1 0 IIAFHN Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)cc3)[nH]c21 ZINC000045228477 563125723 /nfs/dbraw/zinc/12/57/23/563125723.db2.gz BFPDAOYQEPYJOP-UHFFFAOYSA-N 0 3 426.564 4.315 1 0 IIAFHN O=c1[nH]c2cccc(N3CCN(CCC[C@H]4CCc5c6cc(F)ccc6[nH]c5C4)CC3)c2o1 ZINC000045261169 563127819 /nfs/dbraw/zinc/12/78/19/563127819.db2.gz MEEJIZJKZLHYFR-KRWDZBQOSA-N 0 3 448.542 4.449 1 0 IIAFHN CCCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC[N@@H+](C[C@@H]2CCOC2)CC3)cc1 ZINC000049013947 563135257 /nfs/dbraw/zinc/13/52/57/563135257.db2.gz VXQFXXSVHLFFQD-NRFANRHFSA-N 0 3 442.625 4.267 1 0 IIAFHN CCCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC[N@H+](C[C@@H]2CCOC2)CC3)cc1 ZINC000049013947 563135258 /nfs/dbraw/zinc/13/52/58/563135258.db2.gz VXQFXXSVHLFFQD-NRFANRHFSA-N 0 3 442.625 4.267 1 0 IIAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Cl)cc3F)C2)n1C ZINC000049045843 563136563 /nfs/dbraw/zinc/13/65/63/563136563.db2.gz MDHNTQJUKKBCMM-QKKBWIMNSA-N 0 3 447.967 4.327 1 0 IIAFHN COc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061904517 563148150 /nfs/dbraw/zinc/14/81/50/563148150.db2.gz MMSRITLQIQRSBA-AREMUKBSSA-N 0 3 445.563 4.087 3 0 IIAFHN O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc54)CC3)cc21 ZINC000064539398 563155067 /nfs/dbraw/zinc/15/50/67/563155067.db2.gz MKHIWRPHVPOJRQ-UHFFFAOYSA-N 0 3 433.527 4.204 1 0 IIAFHN Oc1ccccc1SC[C@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000084671933 563175487 /nfs/dbraw/zinc/17/54/87/563175487.db2.gz YHYBDYBRJHKOOF-XMMPIXPASA-N 0 3 449.616 4.493 1 0 IIAFHN Clc1ccc(OCc2noc(C[C@@H]3CCN(CCOCc4ccccc4)C3)n2)cc1 ZINC000084740335 563179025 /nfs/dbraw/zinc/17/90/25/563179025.db2.gz AYUAXSWLGLROIF-IBGZPJMESA-N 0 3 427.932 4.383 1 0 IIAFHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 ZINC000095553823 563181120 /nfs/dbraw/zinc/18/11/20/563181120.db2.gz WFXQSSYJYIVJOQ-UMUMUWHJSA-N 0 3 425.529 4.125 1 0 IIAFHN COCCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000095576733 563185989 /nfs/dbraw/zinc/18/59/89/563185989.db2.gz KEWOMAXHGIMGIW-JOCHJYFZSA-N 0 3 437.515 4.400 1 0 IIAFHN OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 ZINC000095874282 563194770 /nfs/dbraw/zinc/19/47/70/563194770.db2.gz GNLMNZNOHRCWHM-KJPPBGDRSA-N 0 3 440.591 4.072 1 0 IIAFHN O=C(Cn1ccc(=NCc2ccccc2)cc1)c1ccc(I)cc1 ZINC000001225203 562920978 /nfs/dbraw/zinc/92/09/78/562920978.db2.gz IDJDCGJGNHIOGF-UHFFFAOYSA-N 0 3 428.273 4.077 1 0 IIAFHN CN(Cc1cnc2ccccn12)C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 ZINC000012029102 562980387 /nfs/dbraw/zinc/98/03/87/562980387.db2.gz QDKAFUNJUARFGI-UHFFFAOYSA-N 0 3 440.551 4.082 1 0 IIAFHN CN(CCN(C)c1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560145 562994162 /nfs/dbraw/zinc/99/41/62/562994162.db2.gz IOLUHLGDTSFFNV-UHFFFAOYSA-N 0 3 426.388 4.071 1 0 IIAFHN O=C(CC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 ZINC000013637002 562998339 /nfs/dbraw/zinc/99/83/39/562998339.db2.gz CNDGIAMBNKDVEK-KRWDZBQOSA-N 0 3 430.495 4.045 3 0 IIAFHN O=C1CCN(CCc2ccccc2)CCN1CCSc1ccc(Br)cc1 ZINC000013661700 562999804 /nfs/dbraw/zinc/99/98/04/562999804.db2.gz LTJNMAPWJSECEG-UHFFFAOYSA-N 0 3 433.415 4.318 3 0 IIAFHN Cc1c(CCN2CCN(c3ccc(Br)cn3)CC2)c2cccc3c2n1CCC3 ZINC000013740400 563003054 /nfs/dbraw/zinc/00/30/54/563003054.db2.gz NOLOVJDDHPIMTG-UHFFFAOYSA-N 0 3 439.401 4.418 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CC=C(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013797284 563007521 /nfs/dbraw/zinc/00/75/21/563007521.db2.gz YRORIMQUZRKBBX-UHFFFAOYSA-N 0 3 442.350 4.136 1 0 IIAFHN COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C[C@H](C)C(=O)c1ccc(C)cc1)C2 ZINC000013980981 563014149 /nfs/dbraw/zinc/01/41/49/563014149.db2.gz UMARMBAQEGJZMU-PXIOFLNLSA-N 0 3 433.548 4.048 1 0 IIAFHN O[C@@H]1CCN(Cc2ccccc2Br)C[C@H]1N1CCC(c2ccccc2)CC1 ZINC000022940516 563026822 /nfs/dbraw/zinc/02/68/22/563026822.db2.gz OEGBCLPXHDMCSN-DHIUTWEWSA-N 0 3 429.402 4.264 1 0 IIAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1[C@H](C)c1ccccc1 ZINC000026385780 563031530 /nfs/dbraw/zinc/03/15/30/563031530.db2.gz ZYLFHFHILRRKIV-KOSHJBKYSA-N 0 3 443.522 4.434 1 0 IIAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027736407 563046481 /nfs/dbraw/zinc/04/64/81/563046481.db2.gz QDYPFYYQCPPKQF-RTWAWAEBSA-N 0 3 434.989 4.231 1 0 IIAFHN COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CCN1CCN(c2ccc(F)cc2)CC1 ZINC000027895550 563048191 /nfs/dbraw/zinc/04/81/91/563048191.db2.gz YYWXYJYKZSQSNO-QFIPXVFZSA-N 0 3 428.548 4.404 1 0 IIAFHN CSc1sc(C(=N)N)cc1-c1csc(N2CCN(c3ccccc3F)CC2)n1 ZINC000028005055 563049395 /nfs/dbraw/zinc/04/93/95/563049395.db2.gz CTQWFTBDLQESBX-UHFFFAOYSA-N 0 3 433.603 4.343 1 0 IIAFHN O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028866112 563067182 /nfs/dbraw/zinc/06/71/82/563067182.db2.gz AJQHTFDOWXUHQW-UHFFFAOYSA-N 0 3 430.474 4.018 1 0 IIAFHN Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1 ZINC000028887169 563068166 /nfs/dbraw/zinc/06/81/66/563068166.db2.gz GTOCVTGKLQYQMQ-UHFFFAOYSA-N 0 3 449.526 4.347 1 0 IIAFHN COc1ccc(-c2nc(C(N)=O)c(CNC3CCCC3)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950216 563069507 /nfs/dbraw/zinc/06/95/07/563069507.db2.gz HKTNXADYSWFJTK-UHFFFAOYSA-N 0 3 434.418 4.048 1 0 IIAFHN CN(C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)C2CCC2)n1 ZINC000028963737 563070867 /nfs/dbraw/zinc/07/08/67/563070867.db2.gz JHXOUIIUJWQJAO-UHFFFAOYSA-N 0 3 444.514 4.398 1 0 IIAFHN COc1cc(/C=C/C(=O)NCCCNc2c3ccccc3nc3c2CCCC3)ccc1O ZINC000029047029 563072746 /nfs/dbraw/zinc/07/27/46/563072746.db2.gz WCIMPGNOMNOHJN-WYMLVPIESA-N 0 3 431.536 4.459 1 0 IIAFHN O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc54)CC3)nc2N1 ZINC000034962169 563088612 /nfs/dbraw/zinc/08/86/12/563088612.db2.gz QGNOXTFZOLDODX-UHFFFAOYSA-N 0 3 430.552 4.101 1 0 investigational IIAFHN COc1ccncc1-c1ccc2c(c1)occ(-c1ccc(N3CC[C@@H](N(C)C)C3)nc1)c2=O ZINC000036351583 563093420 /nfs/dbraw/zinc/09/34/20/563093420.db2.gz GOBMQLOIUCACAA-LJQANCHMSA-N 0 3 442.519 4.066 1 0 IIAFHN CN(c1cccc2nc(CN3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)C1CCN(C)CC1 ZINC000036478882 563095591 /nfs/dbraw/zinc/09/55/91/563095591.db2.gz MCUQDGOWDVSXPT-IDISGSTGSA-N 0 3 444.627 4.159 1 0 IIAFHN CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(=O)NC)c2C1 ZINC000040847668 563107709 /nfs/dbraw/zinc/10/77/09/563107709.db2.gz VZLIWDYGGZDESG-SFHVURJKSA-N 0 3 441.522 4.454 1 0 in-vitro IIAFHN CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934888 563112563 /nfs/dbraw/zinc/11/25/63/563112563.db2.gz ISEUXOPGKHVZKT-ICSRJNTNSA-N 0 3 448.394 4.081 1 0 IIAFHN c1ccc2c(c1)c1c(n2CCc2nnnn2CCN2CCCC2)-c2ccccc2CCC1 ZINC000040939203 563113246 /nfs/dbraw/zinc/11/32/46/563113246.db2.gz UFKPXYMWITYSIV-UHFFFAOYSA-N 0 3 426.568 4.122 1 0 IIAFHN Clc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1 ZINC000062225062 563152175 /nfs/dbraw/zinc/15/21/75/563152175.db2.gz HIRXBKGMDOMISH-QHCPKHFHSA-N 0 3 436.991 4.024 1 0 IIAFHN Cc1nc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 ZINC000072185513 563168084 /nfs/dbraw/zinc/16/80/84/563168084.db2.gz PSTZAAKKPZCWKU-OAQYLSRUSA-N 0 3 444.457 4.381 1 0 IIAFHN Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@H](N)c5ccccc5)n4)cc32)c(F)n1 ZINC000073129340 563168595 /nfs/dbraw/zinc/16/85/95/563168595.db2.gz YGMPEFYYVAJTDF-FQEVSTJZSA-N 0 3 440.482 4.487 1 0 IIAFHN C[C@@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN ZINC000084687940 563175849 /nfs/dbraw/zinc/17/58/49/563175849.db2.gz ATIDIHSQWJUBFD-GFCCVEGCSA-N 0 3 431.874 4.087 1 0 IIAFHN CN(C)CCN(Cc1ccccc1)[C@H](c1cc2ccccc2o1)c1nnnn1C(C)(C)C ZINC000095567156 563183675 /nfs/dbraw/zinc/18/36/75/563183675.db2.gz AVSIKFNUKOTRAV-HSZRJFAPSA-N 0 3 432.572 4.328 3 0 IIAFHN COc1ccc2c(c1)CCc1c(-c3ccc(OCCN4CCCCC4)cc3)nc(N)nc1-2 ZINC000096935145 563199469 /nfs/dbraw/zinc/19/94/69/563199469.db2.gz KGHNKNWLMDRAQN-UHFFFAOYSA-N 0 3 430.552 4.365 1 0 IIAFHN COc1ccccc1OCCNC[C@@H](O)COc1ccc2c(c1)Nc1ccccc1S2 ZINC000096939646 563200042 /nfs/dbraw/zinc/20/00/42/563200042.db2.gz MSRGWDDJQBBUDA-QGZVFWFLSA-N 0 3 438.549 4.312 1 0 IIAFHN CC(C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001640739 562923500 /nfs/dbraw/zinc/92/35/00/562923500.db2.gz MBRYDMABFFRSOS-UHFFFAOYSA-N 0 3 437.559 4.338 1 0 IIAFHN CCCO[C@]12Cc3c4ccccc4[nH]c3[C@]3(C)Oc4c5c(ccc4O)C[C@H]1N(C)CC[C@]532 ZINC000003823677 562938913 /nfs/dbraw/zinc/93/89/13/562938913.db2.gz RQEWKYAELBNARL-NVSKSXHLSA-N 0 3 430.548 4.401 1 0 IIAFHN Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc(CN3CCCCC3)cc2)CC1 ZINC000008680688 562961650 /nfs/dbraw/zinc/96/16/50/562961650.db2.gz ICJCBXYUQYODIT-UHFFFAOYSA-N 0 3 441.019 4.395 3 0 IIAFHN O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](CN1CC[C@@H](O)C1)c1ccccc1 ZINC000013488476 562989647 /nfs/dbraw/zinc/98/96/47/562989647.db2.gz YURULKGWGZYSBI-DENIHFKCSA-N 0 3 444.453 4.070 1 0 IIAFHN COc1ccc(OC)c(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1 ZINC000013725239 563001353 /nfs/dbraw/zinc/00/13/53/563001353.db2.gz IWEHBWQRQSXYND-UHFFFAOYSA-N 0 3 427.545 4.280 1 0 IIAFHN CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758607 563004717 /nfs/dbraw/zinc/00/47/17/563004717.db2.gz RXCYMHUQTXMXGO-UHFFFAOYSA-N 0 3 444.938 4.149 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H](CNCc2cccc(-n3cccn3)n2)C1 ZINC000013782319 563006766 /nfs/dbraw/zinc/00/67/66/563006766.db2.gz HEKIEZYPSOEEPQ-MRXNPFEDSA-N 0 3 444.366 4.216 1 0 IIAFHN COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 ZINC000027743979 563046553 /nfs/dbraw/zinc/04/65/53/563046553.db2.gz LVUOVZMYEDGNTJ-MOPGFXCFSA-N 0 3 441.380 4.105 1 0 IIAFHN COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2O)cc1 ZINC000027744001 563046624 /nfs/dbraw/zinc/04/66/24/563046624.db2.gz LVUOVZMYEDGNTJ-RBUKOAKNSA-N 0 3 441.380 4.105 1 0 IIAFHN O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCCc3ccccc3)cc2)ccc1[O-] ZINC000028370655 563053753 /nfs/dbraw/zinc/05/37/53/563053753.db2.gz RBOFECQTQOPLLJ-MHZLTWQESA-N 0 3 448.563 4.228 1 0 IIAFHN CN1CCN([C@H](CN2CCN(Cc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646090 563060805 /nfs/dbraw/zinc/06/08/05/563060805.db2.gz MQIVRDHELFCOQZ-MUUNZHRXSA-N 0 3 446.614 4.085 1 0 IIAFHN CN(C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1nc(N)ncc1Br ZINC000028963807 563070943 /nfs/dbraw/zinc/07/09/43/563070943.db2.gz ZTOXZGFRPKZXLT-UHFFFAOYSA-N 0 3 441.308 4.004 1 0 IIAFHN O[C@](CNCc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040352 563072002 /nfs/dbraw/zinc/07/20/02/563072002.db2.gz MTLPLSBPVYTCDI-GOSISDBHSA-N 0 3 445.272 4.281 1 0 IIAFHN Cc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1 ZINC000029042498 563072168 /nfs/dbraw/zinc/07/21/68/563072168.db2.gz CZEDAPGUDUPBHW-UHFFFAOYSA-N 0 3 443.595 4.418 1 0 IIAFHN O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000036190528 563091980 /nfs/dbraw/zinc/09/19/80/563091980.db2.gz YURULKGWGZYSBI-UGKGYDQZSA-N 0 3 444.453 4.070 1 0 IIAFHN c1ccc2c(c1)c1c(n2CCc2nnn(CCN3CCCC3)n2)-c2ccccc2CCC1 ZINC000040952447 563114114 /nfs/dbraw/zinc/11/41/14/563114114.db2.gz NRRMZPKCOVXNON-UHFFFAOYSA-N 0 3 426.568 4.122 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1 ZINC000040955916 563114672 /nfs/dbraw/zinc/11/46/72/563114672.db2.gz XDMUHNCCYHIUIM-HSZRJFAPSA-N 0 3 449.547 4.031 1 0 IIAFHN COc1ccccc1-c1ccc(CNC(=O)[C@@H](CN2CCN(C)CC2)c2ccccc2)cc1 ZINC000045202442 563125018 /nfs/dbraw/zinc/12/50/18/563125018.db2.gz OVGXCXMZCAUAOH-SANMLTNESA-N 0 3 443.591 4.010 1 0 IIAFHN C[C@H](N)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045245339 563126460 /nfs/dbraw/zinc/12/64/60/563126460.db2.gz WKXXKYIQGBPWCP-LPHOPBHVSA-N 0 3 448.592 4.145 1 0 IIAFHN CC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1 ZINC000045260392 563127750 /nfs/dbraw/zinc/12/77/50/563127750.db2.gz QCIHJSOOSHZRET-UHFFFAOYSA-N 0 3 446.595 4.366 1 0 IIAFHN CN(Cc1cccc(O)c1)[C@@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 ZINC000045334345 563130972 /nfs/dbraw/zinc/13/09/72/563130972.db2.gz UELCKRDGFRNDKU-JOCHJYFZSA-N 0 3 434.515 4.279 1 0 IIAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C ZINC000058538433 563144149 /nfs/dbraw/zinc/14/41/49/563144149.db2.gz JASDXILVHIDXCQ-IERDGZPVSA-N 0 3 429.977 4.188 1 0 IIAFHN Cc1ccc([C@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061902735 563147852 /nfs/dbraw/zinc/14/78/52/563147852.db2.gz RHCWEOLUJZLMSD-SANMLTNESA-N 0 3 429.564 4.387 3 0 IIAFHN CN(C)CCNC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc2n[nH]cc2c1 ZINC000066262783 563160903 /nfs/dbraw/zinc/16/09/03/563160903.db2.gz VXIKSQKTIPKASH-UHFFFAOYSA-N 0 3 448.552 4.227 1 0 IIAFHN COc1ccc2c(c1)c([C@@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000072176897 563165768 /nfs/dbraw/zinc/16/57/68/563165768.db2.gz DRHAGPVCFUFBDL-CQSZACIVSA-N 0 3 449.370 4.069 1 0 IIAFHN CCN1CC[C@@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 ZINC000072176989 563165866 /nfs/dbraw/zinc/16/58/66/563165866.db2.gz WPYFDDYWFOATMX-OAHLLOKOSA-N 0 3 433.371 4.450 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 ZINC000095593894 563190830 /nfs/dbraw/zinc/19/08/30/563190830.db2.gz MFUWMPKHVOQTMZ-QHCPKHFHSA-N 0 3 449.547 4.031 1 0 IIAFHN O=C1c2cccc3cccc(c32)C(=O)N1CCNCCOc1ccc(OC(F)(F)F)cc1 ZINC000096928022 563198257 /nfs/dbraw/zinc/19/82/57/563198257.db2.gz OBUPEUBWWZSJEX-UHFFFAOYSA-N 0 3 444.409 4.003 1 0 IIAFHN COCCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000008606965 562957158 /nfs/dbraw/zinc/95/71/58/562957158.db2.gz SFIUNJOPGWJAMM-UHFFFAOYSA-N 0 3 433.596 4.363 1 0 IIAFHN COc1cccc(NC(=O)N2CCO[C@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000013443621 562986696 /nfs/dbraw/zinc/98/66/96/562986696.db2.gz CBNWNPGNUKPULD-XMMPIXPASA-N 0 3 441.547 4.022 1 0 IIAFHN COC(=O)[C@@]12C[C@H]3C[C@H](CCOCc4ccccc4)[C@@H]1N(C3)CCc1c3ccccc3[nH]c12 ZINC000013522285 562991363 /nfs/dbraw/zinc/99/13/63/562991363.db2.gz JDFGPEMCSCTFBG-ZJEYLKNESA-N 0 3 444.575 4.452 1 0 IIAFHN O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)N[C@H]1CCCc2ccccc21 ZINC000013586540 562995320 /nfs/dbraw/zinc/99/53/20/562995320.db2.gz XJDKGSGTCUENMS-QHCPKHFHSA-N 0 3 445.611 4.439 1 0 IIAFHN Cc1cccc(N2CCC(NCc3c(C(=O)N4CCCCC4)nc4c(C)cccn34)CC2)c1 ZINC000013595093 562996543 /nfs/dbraw/zinc/99/65/43/562996543.db2.gz IHWUOAWVSVUOQT-UHFFFAOYSA-N 0 3 445.611 4.336 3 0 IIAFHN COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 ZINC000013643299 562998638 /nfs/dbraw/zinc/99/86/38/562998638.db2.gz XLHPOAMYVQMRPZ-VWLOTQADSA-N 0 3 443.591 4.495 1 0 IIAFHN COc1cc(O)c([C@@H](CCN2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661478 562999666 /nfs/dbraw/zinc/99/96/66/562999666.db2.gz ZLDAQCXGVCKEJL-IBGZPJMESA-N 0 3 445.556 4.443 3 0 IIAFHN CN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1 ZINC000013742427 563003407 /nfs/dbraw/zinc/00/34/07/563003407.db2.gz RTBUCTZBKMKWAW-UHFFFAOYSA-N 0 3 427.492 4.020 1 0 IIAFHN COc1ccc(S(N)(=O)=O)cc1-c1ccc(CN2CCCCC[C@H]2c2ccccc2)[nH]1 ZINC000027552702 563043530 /nfs/dbraw/zinc/04/35/30/563043530.db2.gz GGKGOXNQDZREPO-QHCPKHFHSA-N 0 3 439.581 4.455 1 0 IIAFHN COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000027733007 563046218 /nfs/dbraw/zinc/04/62/18/563046218.db2.gz OJUFEFYXXALCRR-AZGAKELHSA-N 0 3 444.575 4.093 1 0 IIAFHN COc1cc2c(cc1OC)[C@@](C)(CCCN1CCN(c3ccc(F)cc3)CC1)OCC2 ZINC000027890121 563048072 /nfs/dbraw/zinc/04/80/72/563048072.db2.gz XHCDVMIZDTWUIF-RUZDIDTESA-N 0 3 428.548 4.233 1 0 IIAFHN COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3ccc(Cl)cc3)CC1)OCC2 ZINC000027897228 563048186 /nfs/dbraw/zinc/04/81/86/563048186.db2.gz IIHGWIJHZNCURS-XMMPIXPASA-N 0 3 430.976 4.357 1 0 IIAFHN CCCCCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028522134 563056036 /nfs/dbraw/zinc/05/60/36/563056036.db2.gz YZUKMCNAQHMHIQ-ORZNUPDKSA-N 0 3 430.548 4.353 1 0 IIAFHN CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12 ZINC000028526036 563056876 /nfs/dbraw/zinc/05/68/76/563056876.db2.gz MURSURAGJUIOCO-INIZCTEOSA-N 0 3 433.371 4.278 1 0 IIAFHN COC(=O)CN1c2ccccc2C2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)C1=O ZINC000028528379 563057189 /nfs/dbraw/zinc/05/71/89/563057189.db2.gz YEJAUONSLWIJGR-UHFFFAOYSA-N 0 3 440.543 4.407 1 0 IIAFHN Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000028569506 563058890 /nfs/dbraw/zinc/05/88/90/563058890.db2.gz HUINMAHGYCSHAO-UHFFFAOYSA-N 0 3 426.948 4.212 1 0 IIAFHN O[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1 ZINC000028959228 563070617 /nfs/dbraw/zinc/07/06/17/563070617.db2.gz CUDRJWAWTWOKFG-VWLOTQADSA-N 0 3 445.519 4.155 1 0 IIAFHN Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1 ZINC000029127686 563074913 /nfs/dbraw/zinc/07/49/13/563074913.db2.gz CVWQGNPVQUEBQT-UHFFFAOYSA-N 0 3 444.539 4.090 1 0 IIAFHN COc1cccc2c1CCC(=O)N2CCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000029557664 563082233 /nfs/dbraw/zinc/08/22/33/563082233.db2.gz QHTDBPSEAVYAAN-UHFFFAOYSA-N 0 3 427.976 4.230 1 0 IIAFHN CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1 ZINC000040847666 563107688 /nfs/dbraw/zinc/10/76/88/563107688.db2.gz VZLIWDYGGZDESG-GOSISDBHSA-N 0 3 441.522 4.454 1 0 in-vitro IIAFHN C[NH2+]CCCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040848884 563107857 /nfs/dbraw/zinc/10/78/57/563107857.db2.gz ZVUWIVSUGDFQFO-UHFFFAOYSA-N 0 3 433.895 4.314 1 0 IIAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-n3cccc3)ccc21 ZINC000042923145 563116181 /nfs/dbraw/zinc/11/61/81/563116181.db2.gz RJJWIXQRPWECBQ-ULJHMMPZSA-N 0 3 426.520 4.186 1 0 IIAFHN O=C(N1CCN(c2ccnc3cc4c(cc32)N(Cc2ccccc2)CC4)CC1)C(F)(F)F ZINC000045227421 563125542 /nfs/dbraw/zinc/12/55/42/563125542.db2.gz TVULQENGSXNYHG-UHFFFAOYSA-N 0 3 440.469 4.008 1 0 IIAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5s4)CC3)c2c1 ZINC000045324913 563130988 /nfs/dbraw/zinc/13/09/88/563130988.db2.gz LCUGSNBFNNYYOF-QHCPKHFHSA-N 0 3 448.592 4.141 1 0 IIAFHN O=C1NCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000045335820 563131401 /nfs/dbraw/zinc/13/14/01/563131401.db2.gz KRRWQWFEECDVMT-HXUWFJFHSA-N 0 3 433.527 4.341 1 0 IIAFHN CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 ZINC000049032834 563135829 /nfs/dbraw/zinc/13/58/29/563135829.db2.gz QCDCMDPVHPUROA-UHFFFAOYSA-N 0 3 438.597 4.154 1 0 IIAFHN CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3OC)CC2)o1 ZINC000053296687 563141933 /nfs/dbraw/zinc/14/19/33/563141933.db2.gz RESVDAVSSCAXPU-UHFFFAOYSA-N 0 3 434.584 4.215 1 0 IIAFHN CN1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000066259230 563160522 /nfs/dbraw/zinc/16/05/22/563160522.db2.gz INODXWLZQOPUDX-UHFFFAOYSA-N 0 3 440.632 4.183 1 0 IIAFHN C[NH2+]CCOc1ccc2cc(NC(=O)c3ccc([O-])c(CC=C(C)C)c3)c(=O)oc2c1C ZINC000071318695 563162139 /nfs/dbraw/zinc/16/21/39/563162139.db2.gz FFCMVZFYCFTJPS-UHFFFAOYSA-N 0 3 436.508 4.166 1 0 IIAFHN CN(C)CCN(Cc1ccccc1)[C@@H](c1cc2ccccc2o1)c1nnnn1C(C)(C)C ZINC000095567157 563183657 /nfs/dbraw/zinc/18/36/57/563183657.db2.gz AVSIKFNUKOTRAV-QHCPKHFHSA-N 0 3 432.572 4.328 3 0 IIAFHN CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N(CCN(C)C)Cc1ccccc1 ZINC000095567818 563183835 /nfs/dbraw/zinc/18/38/35/563183835.db2.gz IOQGVWLPVHVYNQ-DEOSSOPVSA-N 0 3 432.572 4.373 3 0 IIAFHN CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn(CC(=O)OC)c3ccccc23)CC1 ZINC000012434987 520464210 /nfs/dbraw/zinc/46/42/10/520464210.db2.gz LCYULLNHVUTCNC-UHFFFAOYSA-N 0 3 448.563 4.202 3 0 IIAFHN O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccc3nonc3c2)CC1 ZINC000012307475 527253420 /nfs/dbraw/zinc/25/34/20/527253420.db2.gz INKWOZOMSYCYQH-UHFFFAOYSA-N 0 3 429.480 4.261 1 0 IIAFHN COc1ccc(-n2nnnc2C2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 ZINC000005741571 562944637 /nfs/dbraw/zinc/94/46/37/562944637.db2.gz PONASFNVQVGLDB-UHFFFAOYSA-N 0 3 440.551 4.274 1 0 IIAFHN OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)CC1 ZINC000011790387 562979305 /nfs/dbraw/zinc/97/93/05/562979305.db2.gz HALJMYBMMMXYCR-UHFFFAOYSA-N 0 3 435.593 4.021 1 0 IIAFHN NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1 ZINC000013582491 562994811 /nfs/dbraw/zinc/99/48/11/562994811.db2.gz GGTNSGOMXSGNLN-UHFFFAOYSA-N 0 3 434.515 4.297 1 0 IIAFHN CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000013779692 563006221 /nfs/dbraw/zinc/00/62/21/563006221.db2.gz WPAUYUKWTZISQN-UHFFFAOYSA-N 0 3 447.501 4.206 1 0 IIAFHN C[C@@H](CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939257 563026674 /nfs/dbraw/zinc/02/66/74/563026674.db2.gz RDJZKBHLFPKGGZ-NRFANRHFSA-N 0 3 428.584 4.103 1 0 IIAFHN COc1cccc([C@@H](C)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156952 563029158 /nfs/dbraw/zinc/02/91/58/563029158.db2.gz JUNDJOOSHBSSDD-OFNKIYASSA-N 0 3 438.593 4.244 1 0 IIAFHN COC(=O)C[C@@H](NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520129 563042666 /nfs/dbraw/zinc/04/26/66/563042666.db2.gz COAZJQLEWBNTGL-GBXCKJPGSA-N 0 3 445.538 4.376 1 0 IIAFHN O=S(=O)(c1cccc2cnccc21)N(CCNCc1ccccc1)Cc1ccccc1 ZINC000027554990 563043626 /nfs/dbraw/zinc/04/36/26/563043626.db2.gz GVCOHXNTBXCBSL-UHFFFAOYSA-N 0 3 431.561 4.216 1 0 IIAFHN C=C1N=C(C)C(C(=O)OC(C)C)[C@@H](C2=CCN(C(=O)OC(C)(C)C)C=C2)C1C(=O)OC ZINC000027717096 563045764 /nfs/dbraw/zinc/04/57/64/563045764.db2.gz LVGAIMFISXBJEJ-ZMESVYRVSA-N 0 3 432.517 4.410 1 0 IIAFHN CCCCNC(=O)Oc1ccc(C2=Nc3c(N)nc(NC(=O)OCC)cc3N[C@H]2C)cc1 ZINC000028104118 563050757 /nfs/dbraw/zinc/05/07/57/563050757.db2.gz CPBQWBSDBLQYIE-ZDUSSCGKSA-N 0 3 440.504 4.056 1 0 IIAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCC(NC(=O)Nc3cncc(Br)c3)CC1)=CC2 ZINC000028708692 563062393 /nfs/dbraw/zinc/06/23/93/563062393.db2.gz LAXCBTSSOZXMRF-KXBFYZLASA-N 0 3 433.394 4.422 1 0 IIAFHN CCCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn32)n1 ZINC000028963731 563070857 /nfs/dbraw/zinc/07/08/57/563070857.db2.gz ORVONZJQZUKQIV-UHFFFAOYSA-N 0 3 432.503 4.398 1 0 IIAFHN CN1CCO[C@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029125964 563074557 /nfs/dbraw/zinc/07/45/57/563074557.db2.gz XWIQIUSUCLCONE-QHCPKHFHSA-N 0 3 434.559 4.393 1 0 IIAFHN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sccc32)CC1 ZINC000034186863 563085774 /nfs/dbraw/zinc/08/57/74/563085774.db2.gz OCBRWFLMBAUWCG-UHFFFAOYSA-N 0 3 444.626 4.207 1 0 IIAFHN CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034801036 563087425 /nfs/dbraw/zinc/08/74/25/563087425.db2.gz JNVDPIPWLMZECZ-QGZVFWFLSA-N 0 3 427.495 4.193 1 0 in-vitro IIAFHN COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(C)C)CC2)n1C ZINC000040584745 563105444 /nfs/dbraw/zinc/10/54/44/563105444.db2.gz LVZKQYALNMSVAB-UHFFFAOYSA-N 0 3 436.531 4.210 1 0 IIAFHN CCN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040895069 563110367 /nfs/dbraw/zinc/11/03/67/563110367.db2.gz ZGRPOJLYUHOAEI-UHFFFAOYSA-N 0 3 447.926 4.322 1 0 IIAFHN CCOc1cc(C(=O)NCCN2CCCCC2)ccc1-c1nc2cc(Cl)ccc2[nH]1 ZINC000045231362 563126237 /nfs/dbraw/zinc/12/62/37/563126237.db2.gz XJPGZYDRAYKDML-UHFFFAOYSA-N 0 3 426.948 4.498 1 0 IIAFHN CCOc1cc(C(=O)NCCN2CCCCC2)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000045231362 563126238 /nfs/dbraw/zinc/12/62/38/563126238.db2.gz XJPGZYDRAYKDML-UHFFFAOYSA-N 0 3 426.948 4.498 1 0 IIAFHN CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@H](O)c1ccc([O-])c2c1OCC(=O)N2 ZINC000045253024 563126745 /nfs/dbraw/zinc/12/67/45/563126745.db2.gz DUCGRYYHGISZDT-QFIPXVFZSA-N 0 3 432.520 4.034 1 0 IIAFHN COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C ZINC000045389224 563133987 /nfs/dbraw/zinc/13/39/87/563133987.db2.gz ZHYPMHNQQRIWRP-UHFFFAOYSA-N 0 3 431.536 4.248 1 0 IIAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Cl)cc3)C2)n1C ZINC000049785223 563139776 /nfs/dbraw/zinc/13/97/76/563139776.db2.gz JASDXILVHIDXCQ-HRAATJIYSA-N 0 3 429.977 4.188 1 0 IIAFHN COc1ccccc1[C@H](NC(=O)C1CCN(CCOc2ccccc2)CC1)c1ccccn1 ZINC000061928666 563150318 /nfs/dbraw/zinc/15/03/18/563150318.db2.gz IVWUECOXQHJUBD-SANMLTNESA-N 0 3 445.563 4.087 3 0 IIAFHN O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc54)CC3)c(F)c21 ZINC000064528347 563154874 /nfs/dbraw/zinc/15/48/74/563154874.db2.gz MYHILGOTSGIDBG-UHFFFAOYSA-N 0 3 433.527 4.204 1 0 IIAFHN Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 ZINC000073196291 563169914 /nfs/dbraw/zinc/16/99/14/563169914.db2.gz REUHDVMAKJBPJL-AATRIKPKSA-N 0 3 432.503 4.154 1 0 IIAFHN Oc1ccc(SC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000084671931 563175485 /nfs/dbraw/zinc/17/54/85/563175485.db2.gz KVMSRFBGOZHIAR-RUZDIDTESA-N 0 3 449.616 4.493 1 0 IIAFHN CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 ZINC000095553822 563181078 /nfs/dbraw/zinc/18/10/78/563181078.db2.gz WFXQSSYJYIVJOQ-UZQMFHLOSA-N 0 3 425.529 4.125 1 0 IIAFHN COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCCC2)cc1 ZINC000096935161 563199461 /nfs/dbraw/zinc/19/94/61/563199461.db2.gz CTEHHBOBZOCAIT-VPUSJEBWSA-N 0 3 447.579 4.430 1 0 IIAFHN CN1CCN(c2ccnc3ccc(NC(=O)Cc4cccc(Cl)c4Cl)cc32)CC1 ZINC000000586016 536424393 /nfs/dbraw/zinc/42/43/93/536424393.db2.gz ZBKBNAKQRVVPHI-UHFFFAOYSA-N 0 3 429.351 4.475 1 0 IIAFHN O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1 ZINC000000580796 562918254 /nfs/dbraw/zinc/91/82/54/562918254.db2.gz QUKKMGJVXHURCY-UHFFFAOYSA-N 0 3 436.537 4.013 1 0 IIAFHN CCN1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O ZINC000001641810 562923580 /nfs/dbraw/zinc/92/35/80/562923580.db2.gz NESPTPXTRMHBKK-UHFFFAOYSA-N 0 3 427.589 4.469 1 0 IIAFHN Cc1ccccc1CN1C[C@@H]2C[C@@H](c3c[nH]nc3-c3ccc(F)cc3)N3CCC[C@@]23C1=O ZINC000012314183 562981134 /nfs/dbraw/zinc/98/11/34/562981134.db2.gz RMFCVBYMXICUJN-CHZKFRDHSA-N 0 3 430.527 4.462 3 0 IIAFHN CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 ZINC000013661678 562999795 /nfs/dbraw/zinc/99/97/95/562999795.db2.gz QXFCDKZEEPMFAD-IBGZPJMESA-N 0 3 433.415 4.317 3 0 IIAFHN O=C(Nc1cc(-c2ccccc2)ccc1N1CCNCC1)c1cc2ccccc2oc1=O ZINC000014962101 563016168 /nfs/dbraw/zinc/01/61/68/563016168.db2.gz KHDMWLZSDRWJGD-UHFFFAOYSA-N 0 3 425.488 4.122 1 0 IIAFHN O[C@H]1CCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927555 563026132 /nfs/dbraw/zinc/02/61/32/563026132.db2.gz FEVPYBAQJXRXBI-DHLKQENFSA-N 0 3 444.566 4.240 1 0 IIAFHN Cc1ccc2c(ccc(F)c2OCCN2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887242 563068134 /nfs/dbraw/zinc/06/81/34/563068134.db2.gz PKJLFLQAZPNLIQ-UHFFFAOYSA-N 0 3 449.526 4.347 1 0 IIAFHN CN1CCC(CC(=O)Nc2[nH]nc3nc(-c4cccs4)c(Br)cc32)CC1 ZINC000029055244 563073415 /nfs/dbraw/zinc/07/34/15/563073415.db2.gz USPSXPTXIMPAGC-UHFFFAOYSA-N 0 3 434.363 4.119 1 0 IIAFHN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCN(Cc2ccccc2)CC1 ZINC000034802350 563087700 /nfs/dbraw/zinc/08/77/00/563087700.db2.gz UHYXERRLBRDGAY-UHFFFAOYSA-N 0 3 425.532 4.147 1 0 IIAFHN COc1ccc(S(=O)(=O)n2ccc3cc(Cl)ccc32)cc1NC1CCN(C)CC1 ZINC000035262117 563089734 /nfs/dbraw/zinc/08/97/34/563089734.db2.gz FNRXRZUBXYSPHS-UHFFFAOYSA-N 0 3 433.961 4.046 1 0 IIAFHN CC(C)CN1CCN([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 ZINC000040429632 563103290 /nfs/dbraw/zinc/10/32/90/563103290.db2.gz ACQQTEYDJQCCNU-JOXZBDCSSA-N 0 3 432.693 4.003 1 0 IIAFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3)cc1)CC2 ZINC000040899496 563110817 /nfs/dbraw/zinc/11/08/17/563110817.db2.gz GBYDFXOHYQLWKK-UHFFFAOYSA-N 0 3 446.547 4.322 1 0 IIAFHN O=C(Nc1ccc2c(c1)CCC2)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 ZINC000045166905 563122242 /nfs/dbraw/zinc/12/22/42/563122242.db2.gz USJQSWVWDAZKLM-UHFFFAOYSA-N 0 3 433.943 4.198 1 0 IIAFHN O=c1[nH]c2cccc(N3CCN(CCC[C@@H]4CCc5c6cc(F)ccc6[nH]c5C4)CC3)c2o1 ZINC000045261166 563127829 /nfs/dbraw/zinc/12/78/29/563127829.db2.gz MEEJIZJKZLHYFR-QGZVFWFLSA-N 0 3 448.542 4.449 1 0 IIAFHN c1ccc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc1n2C1CCOCC1 ZINC000068149938 563160982 /nfs/dbraw/zinc/16/09/82/563160982.db2.gz XIDKPCVBCPPONE-UHFFFAOYSA-N 0 3 428.540 4.089 1 0 IIAFHN Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)on1 ZINC000072184936 563167955 /nfs/dbraw/zinc/16/79/55/563167955.db2.gz FPBNSQACIXISSP-NRFANRHFSA-N 0 3 444.457 4.381 1 0 IIAFHN Oc1ccccc1SC[C@@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000084671932 563175471 /nfs/dbraw/zinc/17/54/71/563175471.db2.gz YHYBDYBRJHKOOF-DEOSSOPVSA-N 0 3 449.616 4.493 1 0 IIAFHN CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 ZINC000095555811 563181407 /nfs/dbraw/zinc/18/14/07/563181407.db2.gz MIKXUARWWNWLNR-DEFALTHMSA-N 0 3 443.519 4.264 1 0 IIAFHN COc1cc(OC)c(OC)cc1CNc1ccc(C(F)(F)F)c(O[C@H]2CCN(C)C2)c1 ZINC000095601409 563192796 /nfs/dbraw/zinc/19/27/96/563192796.db2.gz DTWIWPLNCJRJGN-INIZCTEOSA-N 0 3 440.462 4.426 1 0 IIAFHN CN(CCCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560157 562994154 /nfs/dbraw/zinc/99/41/54/562994154.db2.gz OKRVZIFVSGDYMZ-UHFFFAOYSA-N 0 3 427.372 4.404 1 0 IIAFHN O=C1OC2(CN1Cc1cccc(F)c1)CCN(CCc1c[nH]c3ccc(F)cc13)CC2 ZINC000013743427 563003596 /nfs/dbraw/zinc/00/35/96/563003596.db2.gz YXRDCARZTWGGBD-UHFFFAOYSA-N 0 3 425.479 4.476 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1COCc1ccccc1 ZINC000026658589 563034870 /nfs/dbraw/zinc/03/48/70/563034870.db2.gz ZTQQXSLWESVZAR-SQHAQQRYSA-N 0 3 444.575 4.049 1 0 IIAFHN COc1cccc(OC)c1OCCNC[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 ZINC000026741984 563036255 /nfs/dbraw/zinc/03/62/55/563036255.db2.gz PUAAUDBUJSSOLX-CPJSRVTESA-N 0 3 433.504 4.305 1 0 IIAFHN COc1ccc([C@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027745508 563046607 /nfs/dbraw/zinc/04/66/07/563046607.db2.gz NFZYSDWLIOQBHJ-LEWJYISDSA-N 0 3 448.972 4.022 1 0 IIAFHN COc1ccc([C@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027746299 563046756 /nfs/dbraw/zinc/04/67/56/563046756.db2.gz YUUOBLYWHSFXIT-VQTJNVASSA-N 0 3 448.972 4.022 1 0 IIAFHN COc1ccccc1N1CCN(CCC[C@@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027890099 563047971 /nfs/dbraw/zinc/04/79/71/563047971.db2.gz RNDUJEIRLOKMCM-AREMUKBSSA-N 0 3 440.584 4.103 1 0 IIAFHN CN1CC[NH+](CCCCCCOc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)CC1 ZINC000028565859 563058208 /nfs/dbraw/zinc/05/82/08/563058208.db2.gz QBCIVMIDOWQJTE-UHFFFAOYSA-N 0 3 436.552 4.352 1 0 IIAFHN CN1CCN([C@H](CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646123 563060770 /nfs/dbraw/zinc/06/07/70/563060770.db2.gz IBLBPEMZQKEEHM-MUUNZHRXSA-N 0 3 446.614 4.085 1 0 IIAFHN CCCN1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C(=O)OC)n2C)CC1 ZINC000040584557 563105366 /nfs/dbraw/zinc/10/53/66/563105366.db2.gz KYQPIYCOTVCVQD-UHFFFAOYSA-N 0 3 436.531 4.212 1 0 IIAFHN CN1CCN(CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040975689 563115295 /nfs/dbraw/zinc/11/52/95/563115295.db2.gz ZJSYQEJWUQGGRQ-UHFFFAOYSA-N 0 3 445.542 4.243 1 0 IIAFHN CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc([O-])c2c1OCC(=O)N2 ZINC000045253026 563126737 /nfs/dbraw/zinc/12/67/37/563126737.db2.gz DUCGRYYHGISZDT-JOCHJYFZSA-N 0 3 432.520 4.034 1 0 IIAFHN Cc1cccc(C(=O)Nc2ccnc(N(C)C3CCN(Cc4cccc(O)c4)CC3)c2)c1 ZINC000045334660 563131108 /nfs/dbraw/zinc/13/11/08/563131108.db2.gz ISADBOWCBPACME-UHFFFAOYSA-N 0 3 430.552 4.449 1 0 IIAFHN c1ccc2c(c1)c1c(n2CCc2nnn(CCN3CCCC3)n2)-c2ccccc2SCC1 ZINC000045505943 563134835 /nfs/dbraw/zinc/13/48/35/563134835.db2.gz DMNCVUTWSFTXBH-UHFFFAOYSA-N 0 3 444.608 4.282 1 0 IIAFHN Clc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058582871 563145145 /nfs/dbraw/zinc/14/51/45/563145145.db2.gz KXQPTOZBRGBQFT-HSZRJFAPSA-N 0 3 436.991 4.024 1 0 IIAFHN CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5n[nH]cc5c4)n3)cc2)CC1 ZINC000063539308 563152262 /nfs/dbraw/zinc/15/22/62/563152262.db2.gz WTDYDLXBPGZCEK-UHFFFAOYSA-N 0 3 428.544 4.290 1 0 IIAFHN Cc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc43)CC1)C(=O)NC2 ZINC000064548343 563155423 /nfs/dbraw/zinc/15/54/23/563155423.db2.gz VPAUPKOMHDFAMG-UHFFFAOYSA-N 0 3 429.564 4.373 1 0 IIAFHN CC1(C)CCC[C@]2(C)[C@H]3Cc4oc(CN5CCCCC5)cc4[C@H]4C(=O)O[C@H]([C@@H]43)[C@H](O)[C@@H]12 ZINC000064559574 563156054 /nfs/dbraw/zinc/15/60/54/563156054.db2.gz ACTCFQPDKZDUHL-GYVGLPKJSA-N 0 3 427.585 4.270 1 0 IIAFHN CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1 ZINC000072109941 563163319 /nfs/dbraw/zinc/16/33/19/563163319.db2.gz MTXUAKHFUYWWHV-UHFFFAOYSA-N 0 3 427.911 4.166 1 0 IIAFHN COc1ccc2c(c1)c([C@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000072176896 563165762 /nfs/dbraw/zinc/16/57/62/563165762.db2.gz DRHAGPVCFUFBDL-AWEZNQCLSA-N 0 3 449.370 4.069 1 0 IIAFHN COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1 ZINC000073196018 563169930 /nfs/dbraw/zinc/16/99/30/563169930.db2.gz LSMZQWHWUVFUIF-UHFFFAOYSA-N 0 3 443.551 4.305 1 0 IIAFHN CNc1c2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2ncc1Br ZINC000084616420 563174346 /nfs/dbraw/zinc/17/43/46/563174346.db2.gz FEPKNBFNXRIIAB-UHFFFAOYSA-N 0 3 430.350 4.294 1 0 IIAFHN O=C1Cc2c(cccc2N2CCN(CC[C@H]3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1 ZINC000084725296 563178130 /nfs/dbraw/zinc/17/81/30/563178130.db2.gz JKXXYZQCPDWCDR-QGZVFWFLSA-N 0 3 432.543 4.119 1 0 IIAFHN COc1cccc(C(=O)Nc2nc3ccc4nc(NCCN(C)C)sc4c3s2)c1 ZINC000096929304 563198529 /nfs/dbraw/zinc/19/85/29/563198529.db2.gz FRWFLKRVPIXHNA-UHFFFAOYSA-N 0 3 427.555 4.140 1 0 IIAFHN COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C)CC1 ZINC000096929472 563198534 /nfs/dbraw/zinc/19/85/34/563198534.db2.gz WAOPEABKCJQXOA-UHFFFAOYSA-N 0 3 436.552 4.400 1 0 IIAFHN Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12 ZINC000013641554 562998463 /nfs/dbraw/zinc/99/84/63/562998463.db2.gz MSXZBEHSDIOJQX-UHFFFAOYSA-N 0 3 438.963 4.022 1 0 IIAFHN CN(CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758603 563004724 /nfs/dbraw/zinc/00/47/24/563004724.db2.gz FZFHDXGTARKYSC-UHFFFAOYSA-N 0 3 428.939 4.313 1 0 IIAFHN Fc1ccc(CN(CCN2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925691 563025948 /nfs/dbraw/zinc/02/59/48/563025948.db2.gz MLLNVAJYLMHYEM-UHFFFAOYSA-N 0 3 432.587 4.478 1 0 IIAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)CC1 ZINC000022926659 563025981 /nfs/dbraw/zinc/02/59/81/563025981.db2.gz NZDPJFGBNFHAJF-UHFFFAOYSA-N 0 3 428.960 4.017 1 0 IIAFHN O[C@@H]1CCN(Cc2ccc(Br)cc2)C[C@H]1N1CCC(c2ccccc2)CC1 ZINC000022940520 563026845 /nfs/dbraw/zinc/02/68/45/563026845.db2.gz JFAILNOJNZLKRI-DHIUTWEWSA-N 0 3 429.402 4.264 1 0 IIAFHN COc1ccccc1[C@H](CNC(=O)Cc1ccccc1)N1CCN(C2CCCCC2)CC1 ZINC000022940872 563026866 /nfs/dbraw/zinc/02/68/66/563026866.db2.gz YYXOHTNVIPISIW-VWLOTQADSA-N 0 3 435.612 4.046 1 0 IIAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2CC(c1ccccc1)(c1ccccc1)C(=O)[C@@H]3O5 ZINC000026835353 563037330 /nfs/dbraw/zinc/03/73/30/563037330.db2.gz UCJJLOSRIDCOON-DEQMQSMYSA-N 0 3 437.539 4.227 1 0 IIAFHN COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccc(F)cc3)CC1)OC(C)(C)C2 ZINC000027894080 563048087 /nfs/dbraw/zinc/04/80/87/563048087.db2.gz NSKUDJHDLLANRG-JOCHJYFZSA-N 0 3 428.548 4.448 1 0 IIAFHN COc1cccc(N2CCN(c3nc(-c4cc(C(=N)N)sc4SC)cs3)CC2)c1 ZINC000028000350 563049146 /nfs/dbraw/zinc/04/91/46/563049146.db2.gz LMKDTRPDSPTOLK-UHFFFAOYSA-N 0 3 445.639 4.213 1 0 IIAFHN COc1ccc(-c2nc(C(N)=O)c(CN3CCCCC3)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950211 563069525 /nfs/dbraw/zinc/06/95/25/563069525.db2.gz XOWLZFMANIXJJZ-UHFFFAOYSA-N 0 3 434.418 4.002 1 0 IIAFHN CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000029308254 563077458 /nfs/dbraw/zinc/07/74/58/563077458.db2.gz VFUDBKCHSYKJLA-JEHOKHLTSA-N 0 3 446.664 4.483 1 0 IIAFHN O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000036190531 563092046 /nfs/dbraw/zinc/09/20/46/563092046.db2.gz VQLWORQLQXNPGX-SIKLNZKXSA-N 0 3 444.453 4.070 1 0 IIAFHN CN1[C@@H]2CC[C@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 ZINC000036270923 563092459 /nfs/dbraw/zinc/09/24/59/563092459.db2.gz YGQAUDOSACJSSX-LMCOJAPRSA-N 0 3 447.316 4.463 1 0 IIAFHN COc1cc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)cc(OC)c1OC ZINC000036351824 563093363 /nfs/dbraw/zinc/09/33/63/563093363.db2.gz TXRMCDNJDBIGTG-UHFFFAOYSA-N 0 3 434.536 4.260 1 0 IIAFHN CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000040567101 563104991 /nfs/dbraw/zinc/10/49/91/563104991.db2.gz ZPMCRYOROGJEKA-NRFANRHFSA-N 0 3 449.517 4.479 1 0 IIAFHN NC[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040892521 563110106 /nfs/dbraw/zinc/11/01/06/563110106.db2.gz YFDNOSFIXVRVDM-MRXNPFEDSA-N 0 3 441.354 4.484 1 0 IIAFHN OCCN1CCN(Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)CC1 ZINC000045190557 563123635 /nfs/dbraw/zinc/12/36/35/563123635.db2.gz HOTWLMAMRSOSFQ-UHFFFAOYSA-N 0 3 430.527 4.146 1 0 IIAFHN OCCN1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)CC1 ZINC000045190557 563123636 /nfs/dbraw/zinc/12/36/36/563123636.db2.gz HOTWLMAMRSOSFQ-UHFFFAOYSA-N 0 3 430.527 4.146 1 0 IIAFHN O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCCN2CCCC2)c(F)c1 ZINC000049052870 563137019 /nfs/dbraw/zinc/13/70/19/563137019.db2.gz TZRTVCFCPWBEDL-UHFFFAOYSA-N 0 3 438.425 4.314 1 0 IIAFHN O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccccc54)CC3)cc21 ZINC000064549009 563155616 /nfs/dbraw/zinc/15/56/16/563155616.db2.gz SROBMKRRHVLVHU-UHFFFAOYSA-N 0 3 433.527 4.204 1 0 IIAFHN O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1 ZINC000084713688 563177779 /nfs/dbraw/zinc/17/77/79/563177779.db2.gz OCZGPPRWTUONED-UHFFFAOYSA-N 0 3 448.592 4.078 1 0 IIAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1 ZINC000013472297 562987913 /nfs/dbraw/zinc/98/79/13/562987913.db2.gz CMBIVIIMBVYXLE-DHLKQENFSA-N 0 3 440.547 4.081 1 0 IIAFHN CSc1ccccc1C(=O)[C@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000013596450 562996685 /nfs/dbraw/zinc/99/66/85/562996685.db2.gz DFKCKOFQOFLWAQ-IBGZPJMESA-N 0 3 435.593 4.301 3 0 IIAFHN Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O ZINC000013609701 562997649 /nfs/dbraw/zinc/99/76/49/562997649.db2.gz SMXIJVUDYFESLM-DEOSSOPVSA-N 0 3 443.522 4.181 1 0 IIAFHN CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc21 ZINC000013737881 563002657 /nfs/dbraw/zinc/00/26/57/563002657.db2.gz WSWFAZIJVIGXBX-UHFFFAOYSA-N 0 3 439.556 4.492 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013782299 563006722 /nfs/dbraw/zinc/00/67/22/563006722.db2.gz ONVWLRZNLPURPS-UHFFFAOYSA-N 0 3 444.366 4.216 1 0 IIAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](CNCc2cccc(-n3cccn3)n2)C1 ZINC000013782318 563006829 /nfs/dbraw/zinc/00/68/29/563006829.db2.gz HEKIEZYPSOEEPQ-INIZCTEOSA-N 0 3 444.366 4.216 1 0 IIAFHN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(Cl)c3)CC2)CC1 ZINC000022926644 563025959 /nfs/dbraw/zinc/02/59/59/563025959.db2.gz WNSHNKGYGXWUEW-UHFFFAOYSA-N 0 3 428.960 4.017 1 0 IIAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2CC(c1ccccc1)(c1ccccc1)C(=O)[C@@H]3O5 ZINC000026835350 563037351 /nfs/dbraw/zinc/03/73/51/563037351.db2.gz UCJJLOSRIDCOON-BIQRORRISA-N 0 3 437.539 4.227 1 0 IIAFHN COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2O)cc1 ZINC000027732675 563046166 /nfs/dbraw/zinc/04/61/66/563046166.db2.gz IJGMQGJBRDNOQJ-ZWKOTPCHSA-N 0 3 441.380 4.105 1 0 IIAFHN COc1ccc([C@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027736149 563046340 /nfs/dbraw/zinc/04/63/40/563046340.db2.gz CSLXDFVDKIVIGJ-LEWJYISDSA-N 0 3 448.972 4.022 1 0 IIAFHN CC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(C)cc1 ZINC000027740250 563046431 /nfs/dbraw/zinc/04/64/31/563046431.db2.gz DDYPXZJCQYENBB-LEWJYISDSA-N 0 3 432.973 4.322 1 0 IIAFHN CN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000027741611 563046496 /nfs/dbraw/zinc/04/64/96/563046496.db2.gz ULCRRMNULADPFF-RBUKOAKNSA-N 0 3 426.607 4.208 1 0 IIAFHN CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCCCC1)c1ccccc1S2 ZINC000027872980 563047646 /nfs/dbraw/zinc/04/76/46/563047646.db2.gz DGLOLMVQGRXGTB-UHFFFAOYSA-N 0 3 431.627 4.416 1 0 IIAFHN COc1cccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+](C)C)cc2)C(=O)[N-]C3=O)c1 ZINC000029048374 563072911 /nfs/dbraw/zinc/07/29/11/563072911.db2.gz LIYQZXZFOLJIIM-IWIPYMOSSA-N 0 3 442.519 4.223 1 0 IIAFHN CCN(CCCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034479294 563086284 /nfs/dbraw/zinc/08/62/84/563086284.db2.gz NGERZXQKWVCCOB-QGZVFWFLSA-N 0 3 427.495 4.193 1 0 IIAFHN CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804193 563087819 /nfs/dbraw/zinc/08/78/19/563087819.db2.gz QJBRFCROHHUSOP-GOSISDBHSA-N 0 3 447.423 4.233 1 0 IIAFHN CC(C)CN(Cc1cn2c(cccc2N2CCN(C)CC2)n1)[C@H]1CCCc2cccnc21 ZINC000038216548 563097021 /nfs/dbraw/zinc/09/70/21/563097021.db2.gz PTROCZWZGUYFHN-QHCPKHFHSA-N 0 3 432.616 4.017 1 0 IIAFHN O[C@H](Cn1c2ccccc2c2c1CCCC2)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860115 563107895 /nfs/dbraw/zinc/10/78/95/563107895.db2.gz NSNPFKQEMXFKKM-DDVUFSRBSA-N 0 3 429.608 4.212 1 0 IIAFHN CCOc1cc(C(=O)Nc2ccc(Cl)c(C3=NCCN3)c2)cc(OCC)c1OCC ZINC000045245177 563126395 /nfs/dbraw/zinc/12/63/95/563126395.db2.gz RVPMEKCHZUSLPB-UHFFFAOYSA-N 0 3 431.920 4.138 1 0 IIAFHN OCCN1CCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 ZINC000045302243 563129354 /nfs/dbraw/zinc/12/93/54/563129354.db2.gz ZBJIDEIQLOCFSC-UHFFFAOYSA-N 0 3 430.527 4.146 1 0 IIAFHN OCCN1CCN(Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)CC1 ZINC000045302243 563129355 /nfs/dbraw/zinc/12/93/55/563129355.db2.gz ZBJIDEIQLOCFSC-UHFFFAOYSA-N 0 3 430.527 4.146 1 0 IIAFHN Nc1nccc(-c2c3ccc(C4CCN(CCO)CC4)cc3[nH]c2-c2ccc(F)cc2)n1 ZINC000045496193 563134451 /nfs/dbraw/zinc/13/44/51/563134451.db2.gz LKPOYAXBCCYMBE-UHFFFAOYSA-N 0 3 431.515 4.185 1 0 IIAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-c3cccnc3)ccc21 ZINC000045498236 563134603 /nfs/dbraw/zinc/13/46/03/563134603.db2.gz JNJLUSINXGINSB-UQQQWYQISA-N 0 3 438.531 4.458 1 0 IIAFHN CCCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC[N@@H+](C[C@H]2CCOC2)CC3)cc1 ZINC000049013950 563135270 /nfs/dbraw/zinc/13/52/70/563135270.db2.gz VXQFXXSVHLFFQD-OAQYLSRUSA-N 0 3 442.625 4.267 1 0 IIAFHN CCCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC[N@H+](C[C@H]2CCOC2)CC3)cc1 ZINC000049013950 563135271 /nfs/dbraw/zinc/13/52/71/563135271.db2.gz VXQFXXSVHLFFQD-OAQYLSRUSA-N 0 3 442.625 4.267 1 0 IIAFHN C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O ZINC000059114798 563146263 /nfs/dbraw/zinc/14/62/63/563146263.db2.gz SPKOQCHHYOCMGR-HXUWFJFHSA-N 0 3 431.580 4.072 1 0 IIAFHN Cc1cn2c(n1)COc1c(CCN3CCN(c4cccc5nc(C)ccc54)CC3)cccc1-2 ZINC000064503413 563153834 /nfs/dbraw/zinc/15/38/34/563153834.db2.gz HEHHNIMMUJHLIO-UHFFFAOYSA-N 0 3 439.563 4.294 1 0 IIAFHN Oc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1 ZINC000064528012 563154655 /nfs/dbraw/zinc/15/46/55/563154655.db2.gz SAFXWXOHINAWTK-UHFFFAOYSA-N 0 3 447.320 4.328 1 0 IIAFHN FCCOCCOCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1 ZINC000095601171 563192728 /nfs/dbraw/zinc/19/27/28/563192728.db2.gz VRLIFJLQHNRIAQ-UHFFFAOYSA-N 0 3 429.532 4.090 1 0 IIAFHN