smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 ZINC000003815490 562928875 /nfs/dbraw/zinc/92/88/75/562928875.db2.gz QBHJVCQCWMYGAJ-UHFFFAOYSA-N 0 3 484.387 4.986 1 0 JJAFHN COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1 ZINC000003987599 562931573 /nfs/dbraw/zinc/93/15/73/562931573.db2.gz OJJKKSKUYRTJPF-UHFFFAOYSA-N 0 3 451.542 4.597 1 0 JJAFHN CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(N(CC)CC)cc4C)c(C)c32)CC1 ZINC000008608478 562947068 /nfs/dbraw/zinc/94/70/68/562947068.db2.gz UNMACDYVTMMHLN-UHFFFAOYSA-N 0 3 480.682 4.939 1 0 JJAFHN COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4nccnc4c3)N(C3Cc4ccccc4C3)C2)cc1 ZINC000011972165 562958045 /nfs/dbraw/zinc/95/80/45/562958045.db2.gz FYPQMHUAMTXMSM-NAKRPHOHSA-N 0 3 496.636 4.980 1 0 JJAFHN COc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 ZINC000012030483 562958738 /nfs/dbraw/zinc/95/87/38/562958738.db2.gz HXDKEKUVARVYFW-UHFFFAOYSA-N 0 3 459.590 4.528 1 0 JJAFHN O=C(c1cnsn1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 ZINC000012210515 562959385 /nfs/dbraw/zinc/95/93/85/562959385.db2.gz OKKBGFNCHRNNHX-VWLOTQADSA-N 0 3 490.673 4.924 1 0 JJAFHN CCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000013448508 562964509 /nfs/dbraw/zinc/96/45/09/562964509.db2.gz MUDRMLJUTREPSJ-UHFFFAOYSA-N 0 3 451.586 4.730 1 0 JJAFHN COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc(Br)c2ccccc21 ZINC000013553238 562973277 /nfs/dbraw/zinc/97/32/77/562973277.db2.gz ZLQMLDGHTKCIRQ-ZHRRBRCNSA-N 0 3 453.380 4.861 1 0 JJAFHN O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1 ZINC000013643339 562980359 /nfs/dbraw/zinc/98/03/59/562980359.db2.gz LTHCKUVKEGEEGL-UHFFFAOYSA-N 0 3 468.960 4.537 1 0 JJAFHN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000013762190 562990312 /nfs/dbraw/zinc/99/03/12/562990312.db2.gz YCUIIUHJFRTCKU-JJLPOIBOSA-N 0 3 461.712 4.580 1 0 JJAFHN CCC[C@H](CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794824 562992970 /nfs/dbraw/zinc/99/29/70/562992970.db2.gz YVUXOPDXAAKCAJ-MRXNPFEDSA-N 0 3 460.424 4.547 1 0 JJAFHN O=C(NCCC1CCN(C[C@@H]2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013813616 562996057 /nfs/dbraw/zinc/99/60/57/562996057.db2.gz SAMSZIWMYYPCOJ-AREMUKBSSA-N 0 3 470.613 4.877 1 0 JJAFHN CN1CCC[C@H]1COc1cc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)ccc1Cl ZINC000014965311 563009093 /nfs/dbraw/zinc/00/90/93/563009093.db2.gz PPPJFYDGNJWIOT-INIZCTEOSA-N 0 3 493.951 4.984 1 0 JJAFHN CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000014976017 563010340 /nfs/dbraw/zinc/01/03/40/563010340.db2.gz DFLMNRNLACOXKM-VWLOTQADSA-N 0 3 462.638 4.521 1 0 JJAFHN O[C@H](CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019361037 563014885 /nfs/dbraw/zinc/01/48/85/563014885.db2.gz YIBOKAQCZWKXIM-MUUNZHRXSA-N 0 3 479.615 4.968 1 0 JJAFHN O[C@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022927655 563017928 /nfs/dbraw/zinc/01/79/28/563017928.db2.gz QLLFHYHNTSTBKB-LMSSTIIKSA-N 0 3 456.630 4.706 1 0 JJAFHN COc1ccccc1[C@@H](CNC(=O)Cc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1 ZINC000022940875 563019725 /nfs/dbraw/zinc/01/97/25/563019725.db2.gz BGJIDILIDBTJSM-RUZDIDTESA-N 0 3 470.057 4.699 1 0 JJAFHN CN(C[C@H](CCN1CCC(c2ccccc2)CC1)c1ccccn1)S(=O)(=O)c1ccccc1 ZINC000026640331 563031500 /nfs/dbraw/zinc/03/15/00/563031500.db2.gz SECNGVFFCIPNLI-VWLOTQADSA-N 0 3 463.647 4.756 1 0 JJAFHN O[C@H](COc1cc(F)cc2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026978607 563038560 /nfs/dbraw/zinc/03/85/60/563038560.db2.gz VHHQYCSMTQAWIB-QFIPXVFZSA-N 0 3 463.549 4.565 1 0 JJAFHN C/C(=C\c1cccnc1)C(=O)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027653728 563048949 /nfs/dbraw/zinc/04/89/49/563048949.db2.gz VZZJEXAMHOEJHZ-WJTDDFOZSA-N 0 3 468.645 4.789 1 0 JJAFHN O=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccccc1)c1ccc(F)cc1)CC2 ZINC000027710419 563049727 /nfs/dbraw/zinc/04/97/27/563049727.db2.gz LWUCVNFPRSGHJN-UHFFFAOYSA-N 0 3 458.581 4.782 1 0 JJAFHN C=C1N=C(C)C(C(=O)OCC(C)C)[C@@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OC ZINC000027730012 563050692 /nfs/dbraw/zinc/05/06/92/563050692.db2.gz UIWGQRASZOTANU-BUANBSPESA-N 0 3 466.534 4.921 1 0 JJAFHN CSc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733132 563050805 /nfs/dbraw/zinc/05/08/05/563050805.db2.gz KAGVYLRPNCLBAQ-NHCUHLMSSA-N 0 3 465.040 4.735 1 0 JJAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734940 563050875 /nfs/dbraw/zinc/05/08/75/563050875.db2.gz TYLZCCFVRQZFJF-DHIUTWEWSA-N 0 3 477.026 4.802 1 0 JJAFHN CCCC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 ZINC000027758192 563051422 /nfs/dbraw/zinc/05/14/22/563051422.db2.gz AYIVASLXUMMTNH-GOTSBHOMSA-N 0 3 477.026 4.802 1 0 JJAFHN OC[C@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 ZINC000028363536 563061852 /nfs/dbraw/zinc/06/18/52/563061852.db2.gz CEFNIUUIIQIRMU-JAMKYWPSSA-N 0 3 479.598 4.900 1 0 JJAFHN CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3Cl)s2)C1)[C@@H]1CCN(C)C1 ZINC000028463276 563064726 /nfs/dbraw/zinc/06/47/26/563064726.db2.gz ICTKGEBMSWRASM-SJORKVTESA-N 0 3 495.476 4.624 1 0 JJAFHN CN(CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O ZINC000028521120 563066334 /nfs/dbraw/zinc/06/63/34/563066334.db2.gz NUXYCVQITJEHTB-UHFFFAOYSA-N 0 3 450.970 4.655 1 0 JJAFHN COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)c1 ZINC000028525450 563067557 /nfs/dbraw/zinc/06/75/57/563067557.db2.gz WJTFHIFZYXHLNQ-UHFFFAOYSA-N 0 3 469.589 4.578 1 0 JJAFHN Cc1cc(N2CCCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028569106 563070308 /nfs/dbraw/zinc/07/03/08/563070308.db2.gz XCJZSOSDRGLOMF-UHFFFAOYSA-N 0 3 488.510 4.601 1 0 JJAFHN CCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000028707760 563075721 /nfs/dbraw/zinc/07/57/21/563075721.db2.gz BMGFLSMRFZBUOF-LJQANCHMSA-N 0 3 452.574 4.556 1 0 JJAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCC(NC(=O)Nc3cccc(OC4CCOCC4)c3)CC1)=CC2 ZINC000028708708 563075929 /nfs/dbraw/zinc/07/59/29/563075929.db2.gz COPKTYBSUOGVHB-CPJSRVTESA-N 0 3 453.627 4.823 1 0 JJAFHN COc1ccc(N2Cc3cccc(Br)c3C2=O)cc1OCCN1CCC(C)CC1 ZINC000028819753 563080536 /nfs/dbraw/zinc/08/05/36/563080536.db2.gz FYGCHEKVHUZRBN-UHFFFAOYSA-N 0 3 459.384 4.729 1 0 JJAFHN COc1cc(N2C(=O)CN(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1 ZINC000028899182 563085949 /nfs/dbraw/zinc/08/59/49/563085949.db2.gz SUHIGGGFDFZBGA-UHFFFAOYSA-N 0 3 471.557 4.810 1 0 JJAFHN Cc1ccc(CN2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960492 563088838 /nfs/dbraw/zinc/08/88/38/563088838.db2.gz RDBJTQRXUDHNQX-OAQYLSRUSA-N 0 3 454.574 4.928 1 0 JJAFHN CN(C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)C2CCCC2)n1 ZINC000028963749 563089220 /nfs/dbraw/zinc/08/92/20/563089220.db2.gz FYOSJYPTBVBHEM-UHFFFAOYSA-N 0 3 458.541 4.788 1 0 JJAFHN CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1 ZINC000028980042 563090524 /nfs/dbraw/zinc/09/05/24/563090524.db2.gz ZFGVHTJRILVQEN-UHFFFAOYSA-N 0 3 485.642 4.847 1 0 JJAFHN COc1cc2c(cc1OC)[C@@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2 ZINC000029042724 563091897 /nfs/dbraw/zinc/09/18/97/563091897.db2.gz MULXFGRQRGZGNO-ZRZAMGCNSA-N 0 3 454.611 4.650 1 0 JJAFHN C[C@H]1C[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125366 563094690 /nfs/dbraw/zinc/09/46/90/563094690.db2.gz MMWTVPRHOYOBHN-FXAWDEMLSA-N 0 3 483.461 4.519 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000034801039 563115421 /nfs/dbraw/zinc/11/54/21/563115421.db2.gz ZLUKFUCCMBNVOG-LJQANCHMSA-N 0 3 453.533 4.726 1 0 JJAFHN Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1-c1ccccc1 ZINC000036216148 563124253 /nfs/dbraw/zinc/12/42/53/563124253.db2.gz MHMPAOWTBSJJJL-SVBPBHIXSA-N 0 3 480.612 4.904 1 0 JJAFHN CC(C)C[C@H](N)C(=O)N1C[C@H](C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 ZINC000036310734 563125672 /nfs/dbraw/zinc/12/56/72/563125672.db2.gz VEUPHLKEORACBD-PMWMKWCKSA-N 0 3 480.612 4.739 1 0 JJAFHN CCCCc1nc2ccc([C@@H](C)[NH3+])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000040465566 563144189 /nfs/dbraw/zinc/14/41/89/563144189.db2.gz KUOFZRUHQFFTOS-GOSISDBHSA-N 0 3 479.588 4.654 1 0 JJAFHN CCCCc1nc2ccc([C@@H](C)[NH3+])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000040465566 563144190 /nfs/dbraw/zinc/14/41/90/563144190.db2.gz KUOFZRUHQFFTOS-GOSISDBHSA-N 0 3 479.588 4.654 1 0 JJAFHN CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C[C@@H](NCCN(C)C)c1ccccc1 ZINC000040566040 563145748 /nfs/dbraw/zinc/14/57/48/563145748.db2.gz YKIFHWKGNMSIJK-OAQYLSRUSA-N 0 3 475.477 4.965 1 0 JJAFHN CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccnc5ccccc45)cc3)c(F)c2)C(=O)O1 ZINC000040847499 563149455 /nfs/dbraw/zinc/14/94/55/563149455.db2.gz CORFMPQUDCDHJY-DEOSSOPVSA-N 0 3 498.558 4.792 1 0 JJAFHN Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2 ZINC000040873791 563151797 /nfs/dbraw/zinc/15/17/97/563151797.db2.gz AMIXJYGFDLWFEQ-UHFFFAOYSA-N 0 3 494.399 4.787 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 ZINC000040937466 563158321 /nfs/dbraw/zinc/15/83/21/563158321.db2.gz MRAMSUSGNRFHDZ-FQEVSTJZSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 ZINC000040937470 563158327 /nfs/dbraw/zinc/15/83/27/563158327.db2.gz SSFDPERWQHCWII-FQEVSTJZSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN CCNC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040939587 563158783 /nfs/dbraw/zinc/15/87/83/563158783.db2.gz QBSITFVJIIPBDQ-FQEVSTJZSA-N 0 3 467.560 4.987 1 0 in-vitro JJAFHN NC(=O)c1ccc(Cl)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040940309 563158941 /nfs/dbraw/zinc/15/89/41/563158941.db2.gz NFGYCDMEQBZTMS-GOSISDBHSA-N 0 3 455.961 4.850 1 0 in-vitro JJAFHN NC(=O)c1ccc(Cl)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040940311 563158974 /nfs/dbraw/zinc/15/89/74/563158974.db2.gz NFGYCDMEQBZTMS-SFHVURJKSA-N 0 3 455.961 4.850 1 0 in-vitro JJAFHN CN(CC(=O)N1CCN(c2cccc(Cl)c2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040980114 563162437 /nfs/dbraw/zinc/16/24/37/563162437.db2.gz NCNUMIJKZQTGDR-NRFANRHFSA-N 0 3 495.882 4.896 1 0 JJAFHN CC(C)Oc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000042891642 563163678 /nfs/dbraw/zinc/16/36/78/563163678.db2.gz YYNRMEFVRGJRRZ-UHFFFAOYSA-N 0 3 485.632 4.577 1 0 in-vitro JJAFHN O=C(Nc1ccc(I)cc1)N1CCc2sccc2[C@@H]1CN1CCCCC1 ZINC000045168196 563173608 /nfs/dbraw/zinc/17/36/08/563173608.db2.gz GBTSRJHNYQGDIK-SFHVURJKSA-N 0 3 481.403 4.970 1 0 JJAFHN CSc1cccc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)c1 ZINC000045168763 563173880 /nfs/dbraw/zinc/17/38/80/563173880.db2.gz DWYRBSKEYKLTMP-UHFFFAOYSA-N 0 3 471.364 4.598 1 0 JJAFHN COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1OCCN1CCN(c2ccncc2)CC1 ZINC000045186590 563174151 /nfs/dbraw/zinc/17/41/51/563174151.db2.gz IYXICXWOEAEZMD-RMKNXTFCSA-N 0 3 493.007 4.597 1 0 JJAFHN O=S(=O)([N-]c1ccc(CCN2CCCC[C@@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177170 /nfs/dbraw/zinc/17/71/70/563177170.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 0 3 492.689 4.919 1 0 JJAFHN O=S(=O)([N-]c1ccc(CC[N@@H+]2CCCC[C@@H]2CCN2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177171 /nfs/dbraw/zinc/17/71/71/563177171.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 0 3 492.689 4.919 1 0 JJAFHN O=S(=O)([N-]c1ccc(CC[N@H+]2CCCC[C@@H]2CCN2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194547 563177172 /nfs/dbraw/zinc/17/71/72/563177172.db2.gz MCFYKNUJZBNHQY-AREMUKBSSA-N 0 3 492.689 4.919 1 0 JJAFHN Cc1ccc(O)cc1Nc1ccnc2ccc(-c3csc(CNCCN4CCOCC4)n3)cc21 ZINC000045201702 563178367 /nfs/dbraw/zinc/17/83/67/563178367.db2.gz ZWQRWKPEFPQLHA-UHFFFAOYSA-N 0 3 475.618 4.538 1 0 JJAFHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)s1 ZINC000045230061 563181098 /nfs/dbraw/zinc/18/10/98/563181098.db2.gz YXFZPZYMBAWFDL-UHFFFAOYSA-N 0 3 452.530 4.964 1 0 JJAFHN CN1CCCN(c2ccnc3cc4c(cc32)N(C(=O)c2ccc(Cl)cc2Cl)CC4)CC1 ZINC000045302596 563186560 /nfs/dbraw/zinc/18/65/60/563186560.db2.gz XQEPOEBVNFDUNX-UHFFFAOYSA-N 0 3 455.389 4.886 1 0 JJAFHN CCCCCC(=O)N(CCN(C)C)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000045321086 563188159 /nfs/dbraw/zinc/18/81/59/563188159.db2.gz DSNXUHCPDWLYEJ-XMMPIXPASA-N 0 3 466.601 4.946 1 0 JJAFHN O=C(Nc1ccc2c(c1)CCC2)c1cccc(CN2CCCN(Cc3cccc(O)c3)CC2)c1 ZINC000045325167 563189335 /nfs/dbraw/zinc/18/93/35/563189335.db2.gz NHOPITIHKVWFDI-UHFFFAOYSA-N 0 3 455.602 4.841 1 0 JJAFHN CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Nc4ccccc4)cc3)c(C(N)=O)c1N2 ZINC000045348153 563191431 /nfs/dbraw/zinc/19/14/31/563191431.db2.gz HJOPCSCHXHRCGN-UHFFFAOYSA-N 0 3 482.588 4.633 1 0 JJAFHN FC(F)(F)c1nc2c(cccc2CN2CCN(c3cccc4[nH]c(C(F)(F)F)nc43)CC2)[nH]1 ZINC000045498175 563196220 /nfs/dbraw/zinc/19/62/20/563196220.db2.gz BEQHOOCNSMRQCI-UHFFFAOYSA-N 0 3 468.405 4.799 1 0 JJAFHN FC(F)(F)c1nc2c(cccc2N2CCN(Cc3cccc4nc(C(F)(F)F)[nH]c43)CC2)[nH]1 ZINC000045498175 563196221 /nfs/dbraw/zinc/19/62/21/563196221.db2.gz BEQHOOCNSMRQCI-UHFFFAOYSA-N 0 3 468.405 4.799 1 0 JJAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc32)cs1)C(C)(C)C ZINC000049072015 563201439 /nfs/dbraw/zinc/20/14/39/563201439.db2.gz GYYAJGUBSPVKPD-PDIWNELESA-N 0 3 478.662 4.766 1 0 JJAFHN Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3Cl)[C@H](C3=NCCN3)C2)c(Cl)c1 ZINC000055805339 563206070 /nfs/dbraw/zinc/20/60/70/563206070.db2.gz MFXRYGWPXJCBJU-FQEVSTJZSA-N 0 3 472.247 4.988 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C ZINC000058541288 563207170 /nfs/dbraw/zinc/20/71/70/563207170.db2.gz MDDQIOXYIZYHFT-VFNWGFHPSA-N 0 3 481.519 4.692 1 0 JJAFHN Cn1c(/C=C/c2ccccc2)cc2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058591212 563208113 /nfs/dbraw/zinc/20/81/13/563208113.db2.gz JDKCNLGYDYUAKT-IGCHYWFRSA-N 0 3 480.608 4.600 1 0 JJAFHN CCOC(=O)c1cccc(C2=C(CNC(=O)c3cccnc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 ZINC000061921171 563210920 /nfs/dbraw/zinc/21/09/20/563210920.db2.gz KRCMSZAZHDJZPO-LBNVMWSVSA-N 0 3 481.596 4.879 3 0 JJAFHN Cc1cc(C)cc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000011788756 562957641 /nfs/dbraw/zinc/95/76/41/562957641.db2.gz TZLCZWGQQDPTRX-UHFFFAOYSA-N 0 3 457.618 4.577 1 0 JJAFHN CC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488003 562968062 /nfs/dbraw/zinc/96/80/62/562968062.db2.gz FHQYCPGXTQGPMU-GMAHTHKFSA-N 0 3 467.610 4.921 1 0 JJAFHN COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 ZINC000013558931 562974602 /nfs/dbraw/zinc/97/46/02/562974602.db2.gz DZMCQQCVAUJLQQ-FQEVSTJZSA-N 0 3 492.538 4.654 1 0 JJAFHN COc1ccc(OC)c(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)c1 ZINC000013586550 562976678 /nfs/dbraw/zinc/97/66/78/562976678.db2.gz HBXLJWDMQIUMDH-VWLOTQADSA-N 0 3 465.638 4.580 1 0 JJAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5cccc(Cl)c5sc4c3=O)C[C@@H]21 ZINC000013807889 562995453 /nfs/dbraw/zinc/99/54/53/562995453.db2.gz XOXWMHZYJHDHHV-KBXCAEBGSA-N 0 3 482.005 4.641 1 0 JJAFHN O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cc(F)ccc23)CC1 ZINC000013826841 562998504 /nfs/dbraw/zinc/99/85/04/562998504.db2.gz DREONVGEOAPMOI-UHFFFAOYSA-N 0 3 463.578 4.924 1 0 JJAFHN COc1ccc(N2CC[C@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl ZINC000013977833 563005149 /nfs/dbraw/zinc/00/51/49/563005149.db2.gz GYUCHOAOLXQDQY-HXUWFJFHSA-N 0 3 458.986 4.742 1 0 JJAFHN O[C@@H](CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1 ZINC000014966925 563009263 /nfs/dbraw/zinc/00/92/63/563009263.db2.gz IPWNCKFFJZRKSJ-SFHVURJKSA-N 0 3 458.381 4.789 1 0 JJAFHN COc1ccc2c(c1)CC[C@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O ZINC000019369683 563014974 /nfs/dbraw/zinc/01/49/74/563014974.db2.gz FSRMMAHULNGWDT-POURPWNDSA-N 0 3 486.656 4.715 1 0 JJAFHN CN(C)CCN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 ZINC000021289298 563016644 /nfs/dbraw/zinc/01/66/44/563016644.db2.gz ZGDBKHJMLZCBJH-UHFFFAOYSA-N 0 3 453.388 4.611 1 0 JJAFHN COc1ccc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC ZINC000023338295 563020105 /nfs/dbraw/zinc/02/01/05/563020105.db2.gz RZJRFUOSHPUIEX-LJQANCHMSA-N 0 3 451.542 4.997 1 0 JJAFHN COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1 ZINC000026163415 563022929 /nfs/dbraw/zinc/02/29/29/563022929.db2.gz MLHOXJCQVSTIML-UHFFFAOYSA-N 0 3 456.384 4.867 1 0 JJAFHN CCOc1ccc(C(=O)Nc2ccccc2NC(=O)NCC2CCN(c3ccncc3)CC2)cc1 ZINC000026187311 563024054 /nfs/dbraw/zinc/02/40/54/563024054.db2.gz OYIXFZCQSIZPSC-UHFFFAOYSA-N 0 3 473.577 4.771 1 0 JJAFHN O=[S@@]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000026267503 563025001 /nfs/dbraw/zinc/02/50/01/563025001.db2.gz QFAOUVIEXOWBQC-XIZGUHLZSA-N 0 3 479.598 4.945 1 0 JJAFHN Fc1ccccc1CCNCc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026495840 563028762 /nfs/dbraw/zinc/02/87/62/563028762.db2.gz TWYWSCBOVWTURP-UHFFFAOYSA-N 0 3 496.468 4.742 1 0 JJAFHN O[C@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000026575868 563030518 /nfs/dbraw/zinc/03/05/18/563030518.db2.gz IVUIXRGRJKVAPH-SANMLTNESA-N 0 3 490.611 4.576 1 0 JJAFHN Cc1sc2ccc(Cl)cc2c1S(=O)(=O)[N-]c1ccc2nccc(N3CC[NH2+]CC3)c2c1 ZINC000026716997 563033704 /nfs/dbraw/zinc/03/37/04/563033704.db2.gz HLVPVEOVTOGVAE-UHFFFAOYSA-N 0 3 473.023 4.622 1 0 JJAFHN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2nc(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000026729520 563034156 /nfs/dbraw/zinc/03/41/56/563034156.db2.gz MNYODQSAKDAGDY-UHFFFAOYSA-N 0 3 487.050 4.930 1 0 JJAFHN COc1ccc(CN(CCc2ccc(NS(C)(=O)=O)cc2)Cc2ccc(Cl)cc2)cc1 ZINC000026741630 563034647 /nfs/dbraw/zinc/03/46/47/563034647.db2.gz MBOKRWCXZWTTDZ-UHFFFAOYSA-N 0 3 459.011 4.965 1 0 JJAFHN O[C@@H](COc1cc(F)cc2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026978598 563038549 /nfs/dbraw/zinc/03/85/49/563038549.db2.gz VHHQYCSMTQAWIB-JOCHJYFZSA-N 0 3 463.549 4.565 1 0 JJAFHN C=C1N=C(C)C(C(=O)OCC(C)C)[C@@H](C2=CCN(C(=O)Oc3ccccc3)C=C2)C1C(=O)OC ZINC000027728826 563050563 /nfs/dbraw/zinc/05/05/63/563050563.db2.gz SWGAEUULWMUNES-BUANBSPESA-N 0 3 466.534 4.921 1 0 JJAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734997 563050878 /nfs/dbraw/zinc/05/08/78/563050878.db2.gz GFAFVTUFNWNKLJ-XZOQPEGZSA-N 0 3 477.026 4.802 1 0 JJAFHN COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735579 563050891 /nfs/dbraw/zinc/05/08/91/563050891.db2.gz JBHGXSAXTIYUJY-LEWJYISDSA-N 0 3 483.417 4.675 1 0 JJAFHN N[C@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135688 563057622 /nfs/dbraw/zinc/05/76/22/563057622.db2.gz ROPGIFWSWMTPPO-FGZHOGPDSA-N 0 3 493.991 4.865 1 0 JJAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccncc3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028237691 563058508 /nfs/dbraw/zinc/05/85/08/563058508.db2.gz FVFPSYPKLMFTLA-JXMROGBWSA-N 0 3 480.612 4.702 1 0 JJAFHN Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(O)CC3)cc2)cc1 ZINC000028371234 563062322 /nfs/dbraw/zinc/06/23/22/563062322.db2.gz BNLANWVXEFRDFO-RRPNLBNLSA-N 0 3 479.598 4.900 1 0 JJAFHN COc1ccc([C@@H](CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028520639 563066276 /nfs/dbraw/zinc/06/62/76/563066276.db2.gz TYSJJFAHSWGDED-RUZDIDTESA-N 0 3 454.590 4.647 1 0 JJAFHN O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2 ZINC000028564035 563069122 /nfs/dbraw/zinc/06/91/22/563069122.db2.gz RKMMJWDZCDSCHI-RCZVLFRGSA-N 0 3 474.432 4.552 1 0 JJAFHN CN1CCN([C@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2cccc(F)c2)CC1 ZINC000028646189 563073318 /nfs/dbraw/zinc/07/33/18/563073318.db2.gz ZKAVTUCXDDRHAE-WJOKGBTCSA-N 0 3 488.695 4.908 1 0 JJAFHN CCCCN1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1=O ZINC000028704470 563075166 /nfs/dbraw/zinc/07/51/66/563075166.db2.gz QHQVEAJEFHEAMT-UHFFFAOYSA-N 0 3 489.595 4.611 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)NCC(C)C)s1 ZINC000028827387 563083077 /nfs/dbraw/zinc/08/30/77/563083077.db2.gz CRTQUEFRKWZDSB-KUHUBIRLSA-N 0 3 466.598 4.502 1 0 JJAFHN CCCCN[C@H](C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C ZINC000028827383 563083117 /nfs/dbraw/zinc/08/31/17/563083117.db2.gz SSZBTLPIKPHKPX-KUHUBIRLSA-N 0 3 466.598 4.647 1 0 JJAFHN COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5c[nH]c6ccccc56)CC4)C(=O)O3)c2c1 ZINC000028893217 563085405 /nfs/dbraw/zinc/08/54/05/563085405.db2.gz WEMPPGFZXOGORQ-SANMLTNESA-N 0 3 456.546 4.883 1 0 JJAFHN COc1ccc(CN2CCC[C@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960537 563088835 /nfs/dbraw/zinc/08/88/35/563088835.db2.gz CRVCITSXFARUFK-FQEVSTJZSA-N 0 3 470.573 4.628 1 0 JJAFHN CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 ZINC000029048203 563092725 /nfs/dbraw/zinc/09/27/25/563092725.db2.gz RKDSFEZOQXKQOR-UHFFFAOYSA-N 0 3 456.590 4.603 1 0 JJAFHN COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC ZINC000029064350 563094150 /nfs/dbraw/zinc/09/41/50/563094150.db2.gz DFMNNXQUFBLCJT-UHFFFAOYSA-N 0 3 476.573 4.574 1 0 JJAFHN CC(C)N1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1 ZINC000029126328 563095154 /nfs/dbraw/zinc/09/51/54/563095154.db2.gz UBJVAOYGNJJZDF-UHFFFAOYSA-N 0 3 460.413 4.502 1 0 JJAFHN CCCCc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 ZINC000029572063 563107843 /nfs/dbraw/zinc/10/78/43/563107843.db2.gz CESSAXORICIMJB-QVDUQQMDSA-N 0 3 476.661 4.961 1 0 JJAFHN c1ccc(CNCCN(Cc2ccc(CNCc3ccccn3)cc2)[C@@H]2CCCc3cccnc32)nc1 ZINC000034016610 563111783 /nfs/dbraw/zinc/11/17/83/563111783.db2.gz DTLFISKHFHZEGV-SSEXGKCCSA-N 0 3 492.671 4.831 1 0 JJAFHN COCCN1CCC(Oc2cc3c(cc2OC)ncnc3Nc2cc(Cl)ccc2F)CC1 ZINC000034800130 563115223 /nfs/dbraw/zinc/11/52/23/563115223.db2.gz CXHUEJLZRIDMGV-UHFFFAOYSA-N 0 3 460.937 4.664 1 0 JJAFHN CC(C)c1ccccc1OC[C@H](O)CN(C[C@H](O)COc1cccc2ccccc21)C(C)C ZINC000034857949 563116981 /nfs/dbraw/zinc/11/69/81/563116981.db2.gz MMRZDJRHCVDJCD-RPWUZVMVSA-N 0 3 451.607 4.853 3 0 JJAFHN C[NH2+]CCCn1c2ccc(O)cc2c2c1cc(-c1c(Cl)cccc1Cl)c1c2C(=O)[N-]C1=O ZINC000035935457 563121415 /nfs/dbraw/zinc/12/14/15/563121415.db2.gz WEIYKGMSZPBORY-UHFFFAOYSA-N 0 3 468.340 4.967 1 0 JJAFHN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2N[C@H](C)c2cccc3ccccc32)c1 ZINC000036476087 563130466 /nfs/dbraw/zinc/13/04/66/563130466.db2.gz FWERGSRDIOZVGI-DQMJNTIXSA-N 0 3 468.619 4.797 1 0 JJAFHN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccncc2)c[nH]1 ZINC000040393740 563138532 /nfs/dbraw/zinc/13/85/32/563138532.db2.gz IBXHREDWDHDYCU-UHFFFAOYSA-N 0 3 481.604 4.523 1 0 JJAFHN Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccn2)cc1C ZINC000040766822 563148432 /nfs/dbraw/zinc/14/84/32/563148432.db2.gz XPNIAZZIDVYNBI-UHFFFAOYSA-N 0 3 473.577 4.960 1 0 JJAFHN CN(C)CCN[C@H](C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040812741 563148770 /nfs/dbraw/zinc/14/87/70/563148770.db2.gz UTTGGWFCMVIIPR-IBGZPJMESA-N 0 3 461.450 4.575 1 0 JJAFHN COc1ccccc1N1CCN(CCCCOc2ccc([C@@H]3CN4C=CSC4=N3)cc2)CC1 ZINC000040872748 563151516 /nfs/dbraw/zinc/15/15/16/563151516.db2.gz PTUNPPZTSHFJHC-QHCPKHFHSA-N 0 3 464.635 4.607 1 0 JJAFHN COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1 ZINC000040894355 563153600 /nfs/dbraw/zinc/15/36/00/563153600.db2.gz BRWMTCCWQXNRTP-UHFFFAOYSA-N 0 3 470.495 4.653 1 0 JJAFHN CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCCN(C)CC1 ZINC000040936265 563157947 /nfs/dbraw/zinc/15/79/47/563157947.db2.gz MNIKDNDTLYKAEP-UHFFFAOYSA-N 0 3 488.419 4.925 1 0 JJAFHN CN(C)C(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040937443 563158311 /nfs/dbraw/zinc/15/83/11/563158311.db2.gz HSYWSOJIUADOFJ-FQEVSTJZSA-N 0 3 467.560 4.939 1 0 JJAFHN CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(-c2ccc(Br)cc2)c[nH]1 ZINC000040937909 563158432 /nfs/dbraw/zinc/15/84/32/563158432.db2.gz BNMHWYHZNPGNGP-NRFANRHFSA-N 0 3 489.458 4.878 1 0 JJAFHN O=C(Nc1ncc(CCNc2ncnc3ccsc32)s1)Nc1cccc(CCN2CCC2)c1 ZINC000042888599 563163402 /nfs/dbraw/zinc/16/34/02/563163402.db2.gz HEUMDSXNTRSQHK-UHFFFAOYSA-N 0 3 479.635 4.695 1 0 JJAFHN Cc1cccc(C)c1OC[C@H](O)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043060655 563165749 /nfs/dbraw/zinc/16/57/49/563165749.db2.gz NFPOOECEWLXAAQ-GOSISDBHSA-N 0 3 457.920 4.699 1 0 JJAFHN COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCCCCC3)c2c1 ZINC000043119635 563167268 /nfs/dbraw/zinc/16/72/68/563167268.db2.gz UHHKXPJMWMANCA-UHFFFAOYSA-N 0 3 466.578 4.783 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000045186820 563174243 /nfs/dbraw/zinc/17/42/43/563174243.db2.gz ALZCNPBHOPGABH-FQEVSTJZSA-N 0 3 453.590 4.719 1 0 JJAFHN CC(=O)Nc1ccc(CN2CCC(N(C)c3cc(NC(=O)c4cccc(F)c4)ccn3)CC2)cc1 ZINC000045187539 563174439 /nfs/dbraw/zinc/17/44/39/563174439.db2.gz ZBMVUCIOCZAHSE-UHFFFAOYSA-N 0 3 475.568 4.532 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045191205 563175838 /nfs/dbraw/zinc/17/58/38/563175838.db2.gz BOGRAOHADMPHOY-GOSISDBHSA-N 0 3 459.619 4.780 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 ZINC000045194678 563177143 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COC(=O)N1CCO[C@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029041878 563091814 /nfs/dbraw/zinc/09/18/14/563091814.db2.gz PHRJTMYWTWRKDJ-HSZRJFAPSA-N 0 3 478.568 4.529 1 0 JJAFHN CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 ZINC000029048058 563092618 /nfs/dbraw/zinc/09/26/18/563092618.db2.gz CRPSLFMUGWFWGH-UHFFFAOYSA-N 0 3 456.590 4.650 1 0 JJAFHN COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccnc(N)c1)CC2 ZINC000029133828 563097625 /nfs/dbraw/zinc/09/76/25/563097625.db2.gz GGRLMXVGDCBSKZ-UHFFFAOYSA-N 0 3 486.616 4.983 1 0 JJAFHN CN(C)CCN(C)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 ZINC000029483093 563105417 /nfs/dbraw/zinc/10/54/17/563105417.db2.gz DQVKTNIBBFXHLI-WYMLVPIESA-N 0 3 491.998 4.737 1 0 JJAFHN CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 ZINC000036285511 563125235 /nfs/dbraw/zinc/12/52/35/563125235.db2.gz SXQZVKOUDUGSCX-NRFANRHFSA-N 0 3 491.554 4.761 1 0 JJAFHN Cc1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)cc1 ZINC000036285678 563125251 /nfs/dbraw/zinc/12/52/51/563125251.db2.gz LXRNZXWLGYBNKS-QFIPXVFZSA-N 0 3 463.544 4.787 1 0 JJAFHN NC(=O)CN[C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000036324382 563125906 /nfs/dbraw/zinc/12/59/06/563125906.db2.gz FIYPEZLIXJZQOT-NLWGTHIKSA-N 0 3 460.418 4.631 1 0 JJAFHN COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1 ZINC000038942439 563135777 /nfs/dbraw/zinc/13/57/77/563135777.db2.gz LUUKEDLOUSMCGZ-UHFFFAOYSA-N 0 3 456.590 4.991 1 0 JJAFHN C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1 ZINC000040391569 563137826 /nfs/dbraw/zinc/13/78/26/563137826.db2.gz YUQVDSNVEXLLAE-LVXARBLLSA-N 0 3 472.633 4.917 1 0 JJAFHN C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1 ZINC000040391573 563137861 /nfs/dbraw/zinc/13/78/61/563137861.db2.gz YUQVDSNVEXLLAE-RLWLMLJZSA-N 0 3 472.633 4.917 1 0 JJAFHN CCOC(=O)[C@@](CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C ZINC000040394775 563138896 /nfs/dbraw/zinc/13/88/96/563138896.db2.gz CCHUQLRQUPQZBE-MUUNZHRXSA-N 0 3 452.639 4.750 1 0 JJAFHN COC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000040641340 563147317 /nfs/dbraw/zinc/14/73/17/563147317.db2.gz KKDGTWCUQKRHJM-UHFFFAOYSA-N 0 3 459.586 4.890 1 0 JJAFHN CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Oc5ccccc5)s4)n[nH]c2-3)CC1 ZINC000040764274 563148290 /nfs/dbraw/zinc/14/82/90/563148290.db2.gz KFTMVTIGPSUBNA-UHFFFAOYSA-N 0 3 499.640 4.745 1 0 JJAFHN CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CNC(=O)Oc3ccccc3)s2)CC1 ZINC000040764274 563148291 /nfs/dbraw/zinc/14/82/91/563148291.db2.gz KFTMVTIGPSUBNA-UHFFFAOYSA-N 0 3 499.640 4.745 1 0 JJAFHN CC1(C)CCn2c3c(cccc31)c1c2[C@@H]2Oc3c4c(ccc3O)C[C@H]3N(CC5CC5)CC[C@]42[C@@]3(O)C1 ZINC000040845313 563149203 /nfs/dbraw/zinc/14/92/03/563149203.db2.gz YXBCUIGNBPETEM-NZQKUGFNSA-N 0 3 482.624 4.727 1 0 JJAFHN CCOC(=O)c1oc2c(c1C)C(=O)C[C@H](CN1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040862134 563150248 /nfs/dbraw/zinc/15/02/48/563150248.db2.gz NSGGYUGNVVGXHF-HNNXBMFYSA-N 0 3 454.498 4.670 1 0 JJAFHN CCn1c2c(cccc2C)c2c1[C@@H]1Oc3c4c(ccc3OC)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000040918610 563156416 /nfs/dbraw/zinc/15/64/16/563156416.db2.gz RKOLBCBUMFTVRH-UJLGHMMASA-N 0 3 470.613 4.677 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3cccc(F)c31)C1CCC1)CO2 ZINC000040939239 563158689 /nfs/dbraw/zinc/15/86/89/563158689.db2.gz PYLFJHQGWYOKKB-IBGZPJMESA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3cccc(F)c31)C1CCC1)CO2 ZINC000040939237 563158695 /nfs/dbraw/zinc/15/86/95/563158695.db2.gz PYLFJHQGWYOKKB-LJQANCHMSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN C[NH+](C)CCn1c2ccc(O)cc2c2c1cc(-c1c(Cl)cccc1Cl)c1c2C(=O)[N-]C1=O ZINC000042888154 563163372 /nfs/dbraw/zinc/16/33/72/563163372.db2.gz KELNBNJQBQGRDM-UHFFFAOYSA-N 0 3 468.340 4.919 1 0 JJAFHN O=S(=O)([N-]c1ccc(CCN2CCC([NH+]3CCCCC3)CC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000045188009 563174747 /nfs/dbraw/zinc/17/47/47/563174747.db2.gz DEVNVEIKQWBAEO-UHFFFAOYSA-N 0 3 495.611 4.999 1 0 JJAFHN CCOC(=O)c1ccc2[nH]c(-c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)s3)nc2c1 ZINC000045190606 563175511 /nfs/dbraw/zinc/17/55/11/563175511.db2.gz BWFLOPMUIKJCKO-UHFFFAOYSA-N 0 3 488.613 4.863 1 0 JJAFHN Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCNC(=O)c5ccnn5C)cc4)s3)nc21 ZINC000045191124 563175825 /nfs/dbraw/zinc/17/58/25/563175825.db2.gz SYPOMDBYHRVEEL-UHFFFAOYSA-N 0 3 470.602 4.520 1 0 JJAFHN O=S(=O)([N-]c1ccc(CCN2CCCC[C@H]2CC[NH+]2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177196 /nfs/dbraw/zinc/17/71/96/563177196.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 0 3 492.689 4.919 1 0 JJAFHN O=S(=O)([N-]c1ccc(CC[N@@H+]2CCCC[C@H]2CCN2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177197 /nfs/dbraw/zinc/17/71/97/563177197.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 0 3 492.689 4.919 1 0 JJAFHN O=S(=O)([N-]c1ccc(CC[N@H+]2CCCC[C@H]2CCN2CCCC2)cc1)c1cccc2cccnc21 ZINC000045194550 563177198 /nfs/dbraw/zinc/17/71/98/563177198.db2.gz MCFYKNUJZBNHQY-SANMLTNESA-N 0 3 492.689 4.919 1 0 JJAFHN O=C(N[C@H]1CCN(CCCOc2ccnc3cc(Cl)ccc32)C1)c1ccc(Br)cc1 ZINC000045201404 563178217 /nfs/dbraw/zinc/17/82/17/563178217.db2.gz FOUWBHMWZLDCIS-IBGZPJMESA-N 0 3 488.813 4.924 1 0 JJAFHN COc1cc2c(c(Cl)c1OC)CCN(Cc1ccccc1)C[C@@H]2c1ccc(C(N)=O)cc1 ZINC000045201866 563178494 /nfs/dbraw/zinc/17/84/94/563178494.db2.gz JHDVCMYGSCXOEB-JOCHJYFZSA-N 0 3 450.966 4.646 1 0 JJAFHN O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045227263 563180017 /nfs/dbraw/zinc/18/00/17/563180017.db2.gz WHPSMPMCMXLTHF-UHFFFAOYSA-N 0 3 451.517 4.631 1 0 JJAFHN C[C@@](O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045260378 563183202 /nfs/dbraw/zinc/18/32/02/563183202.db2.gz FZEMPTLYQJKICO-RUZDIDTESA-N 0 3 454.492 4.776 1 0 JJAFHN c1cc2cc(-c3nc4c(cnn4C4CCN(Cc5ccccc5)CC4)c(N4CCOCC4)n3)ccc2[nH]1 ZINC000045287371 563184241 /nfs/dbraw/zinc/18/42/41/563184241.db2.gz OYYLCADNQLXODI-UHFFFAOYSA-N 0 3 493.615 4.648 1 0 JJAFHN c1cc2c(cccc2-c2nc3c(cnn3C3CCN(Cc4ccccc4)CC3)c(N3CCOCC3)n2)[nH]1 ZINC000045302768 563186690 /nfs/dbraw/zinc/18/66/90/563186690.db2.gz UHCGAHYSUYCMSS-UHFFFAOYSA-N 0 3 493.615 4.648 1 0 JJAFHN Nc1ncc(-c2cccc(CCN3CCOCC3)c2)cc1-c1nc2ccc(Br)cc2[nH]1 ZINC000045334427 563189440 /nfs/dbraw/zinc/18/94/40/563189440.db2.gz XDXSYZMTHFHBTG-UHFFFAOYSA-N 0 3 478.394 4.511 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045335240 563189850 /nfs/dbraw/zinc/18/98/50/563189850.db2.gz KABBPVHORINYIP-SFHVURJKSA-N 0 3 459.619 4.780 1 0 JJAFHN O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000045498078 563196229 /nfs/dbraw/zinc/19/62/29/563196229.db2.gz BVXXXRLWEYNAGE-UHFFFAOYSA-N 0 3 476.518 4.789 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4cccc5cc(C)cnc54)CC3)CC2)c1 ZINC000049073523 563201553 /nfs/dbraw/zinc/20/15/53/563201553.db2.gz YYOFFKVGWHJPMJ-UHFFFAOYSA-N 0 3 467.617 4.891 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4c(F)ccc5cccnc54)CC3)CC2)c1 ZINC000049089054 563201755 /nfs/dbraw/zinc/20/17/55/563201755.db2.gz QZUWVQMRRZIPEG-UHFFFAOYSA-N 0 3 471.580 4.722 1 0 JJAFHN CCn1cc(-c2ccnc3[nH]c(CNCCO)cc32)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1 ZINC000049112078 563202350 /nfs/dbraw/zinc/20/23/50/563202350.db2.gz SKNITDPTVHFEGL-UHFFFAOYSA-N 0 3 495.587 4.839 1 0 JJAFHN CCCCCCNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC ZINC000085626769 291541337 /nfs/dbraw/zinc/54/13/37/291541337.db2.gz OSOHCXIXWFSDIO-XMMPIXPASA-N 0 3 487.637 4.801 1 0 biogenic,in-vitro JJAFHN COc1cc(CCC(=O)C[C@H](O)CCc2ccc(OCNC3CCCCC3)c(OC)c2)ccc1O ZINC000085626743 560069139 /nfs/dbraw/zinc/06/91/39/560069139.db2.gz ROGJFLMHZJWUKM-XMMPIXPASA-N 0 3 485.621 4.554 1 0 biogenic,in-vitro JJAFHN O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000003989384 562931660 /nfs/dbraw/zinc/93/16/60/562931660.db2.gz QEGMGDYIJDZJCI-OAQYLSRUSA-N 0 3 488.053 4.908 1 0 in-vivo JJAFHN CC(C)Cn1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000004788974 562933723 /nfs/dbraw/zinc/93/37/23/562933723.db2.gz CQMPSTGPESFWGN-UHFFFAOYSA-N 0 3 470.617 4.544 3 0 JJAFHN CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OCCN(C)C)c4)nc3c2)ccn1 ZINC000006716050 562938073 /nfs/dbraw/zinc/93/80/73/562938073.db2.gz HYVFNIQDPPNFIH-UHFFFAOYSA-N 0 3 481.940 4.712 1 0 JJAFHN Cc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1C ZINC000012024335 562958599 /nfs/dbraw/zinc/95/85/99/562958599.db2.gz HNTRCYLBVFIOEX-UHFFFAOYSA-N 0 3 457.618 4.577 1 0 JJAFHN CCN(CC)CCN1c2cc(Br)ccc2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471142 562965526 /nfs/dbraw/zinc/96/55/26/562965526.db2.gz FKPKICLXNOBYBR-DEOSSOPVSA-N 0 3 453.380 4.527 1 0 JJAFHN O=C1COc2ccc([C@@H](CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 ZINC000013488450 562968359 /nfs/dbraw/zinc/96/83/59/562968359.db2.gz UNJYQCNNMVPFQL-JOCHJYFZSA-N 0 3 483.490 4.550 1 0 JJAFHN O=C(NCC1CC[NH2+]CC1)c1cc([N-]S(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1 ZINC000013527394 562971728 /nfs/dbraw/zinc/97/17/28/562971728.db2.gz SADVXXIUDIEKNM-UHFFFAOYSA-N 0 3 495.670 4.509 1 0 JJAFHN COc1cc(O)c([C@@H](CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1 ZINC000013661645 562982406 /nfs/dbraw/zinc/98/24/06/562982406.db2.gz BVWSIVYSVVWEKN-SANMLTNESA-N 0 3 475.633 4.820 3 0 JJAFHN CN(CCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc21 ZINC000013737878 562986305 /nfs/dbraw/zinc/98/63/05/562986305.db2.gz NHELSUKECDTJIG-UHFFFAOYSA-N 0 3 453.583 4.883 1 0 JJAFHN CCCN1c2ccccc2C([C@H]2CCC(C)(C)CCN2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764006 562990410 /nfs/dbraw/zinc/99/04/10/562990410.db2.gz YCUOUSYLFOADST-RDGATRHJSA-N 0 3 475.637 4.857 1 0 JJAFHN CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CNC)c2c1=O ZINC000013781551 562992130 /nfs/dbraw/zinc/99/21/30/562992130.db2.gz ROZBCYWIZSLLCF-UHFFFAOYSA-N 0 3 492.597 4.692 1 0 JJAFHN O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 ZINC000013782638 562992601 /nfs/dbraw/zinc/99/26/01/562992601.db2.gz UBBXGQZDMHJNSX-UHFFFAOYSA-N 0 3 495.598 4.969 1 0 JJAFHN O=C(NCCC1CCN(C[C@H]2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013813622 562996074 /nfs/dbraw/zinc/99/60/74/562996074.db2.gz SAMSZIWMYYPCOJ-SANMLTNESA-N 0 3 470.613 4.877 1 0 JJAFHN COC[C@@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863674 563003574 /nfs/dbraw/zinc/00/35/74/563003574.db2.gz RHVQWSMLJGXEQH-BFSLETRISA-N 0 3 496.409 4.741 1 0 JJAFHN CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 ZINC000014959610 563008258 /nfs/dbraw/zinc/00/82/58/563008258.db2.gz GZYLKYFEFKEDRG-UHFFFAOYSA-N 0 3 454.983 4.884 1 0 JJAFHN COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@H]2O ZINC000019365469 563014907 /nfs/dbraw/zinc/01/49/07/563014907.db2.gz FSRMMAHULNGWDT-BHBYDHKZSA-N 0 3 486.656 4.715 1 0 JJAFHN CN1CCN(CCCCCNc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)CC1 ZINC000021289503 563016586 /nfs/dbraw/zinc/01/65/86/563016586.db2.gz IARQDYQVYMTLQW-UHFFFAOYSA-N 0 3 488.463 4.737 1 0 JJAFHN COc1ccccc1[C@H](CNC(=O)Cc1cccc(OC(C)C)c1)N1CCN(C2CCCCC2)CC1 ZINC000022940854 563019740 /nfs/dbraw/zinc/01/97/40/563019740.db2.gz IFHAMYMAFCZVIW-NDEPHWFRSA-N 0 3 493.692 4.833 1 0 JJAFHN Oc1ccc(NC[C@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941109 563019850 /nfs/dbraw/zinc/01/98/50/563019850.db2.gz LTNVVBFFQDNXMQ-NDEPHWFRSA-N 0 3 495.614 4.673 1 0 JJAFHN Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](CNCc3c[nH]c4ccccc34)O2)c(Cl)c1 ZINC000026169789 563023213 /nfs/dbraw/zinc/02/32/13/563023213.db2.gz XNSCYBXSJKRHAW-MBSDFSHPSA-N 0 3 457.361 4.729 1 0 JJAFHN Cc1cccc(CCNCc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)c1 ZINC000026500021 563029061 /nfs/dbraw/zinc/02/90/61/563029061.db2.gz RYMZIKAFQDOIJA-UHFFFAOYSA-N 0 3 492.505 4.911 1 0 JJAFHN COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027735535 563050911 /nfs/dbraw/zinc/05/09/11/563050911.db2.gz CZUNSFMGZFHOTR-UXHICEINSA-N 0 3 483.417 4.675 1 0 JJAFHN CC(C)C[C@H](N)C(=O)N1C[C@H](C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 ZINC000028238271 563058559 /nfs/dbraw/zinc/05/85/59/563058559.db2.gz VEUPHLKEORACBD-CVJWPJSTSA-N 0 3 480.612 4.739 1 0 JJAFHN COc1ccc([C@@H](CNC(=O)Nc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028520675 563066227 /nfs/dbraw/zinc/06/62/27/563066227.db2.gz LCWVUDNFAQQNKJ-AREMUKBSSA-N 0 3 450.627 4.817 1 0 JJAFHN O=C(Nc1ccccc1NC(=O)c1ccc2c(c1)CCO2)OCC1CCN(c2ccncc2)CC1 ZINC000028522903 563066645 /nfs/dbraw/zinc/06/66/45/563066645.db2.gz GMOMENWXBRARBU-UHFFFAOYSA-N 0 3 472.545 4.734 1 0 JJAFHN CN1CCN([C@@H](CN2CCN(CCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646099 563073315 /nfs/dbraw/zinc/07/33/15/563073315.db2.gz BIJCCQFBBNTKIO-PMERELPUSA-N 0 3 474.668 4.518 1 0 JJAFHN CN1CCN([C@H](CN2CCN(CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646134 563073342 /nfs/dbraw/zinc/07/33/42/563073342.db2.gz CMZHFIZOBLMUAU-SSEXGKCCSA-N 0 3 474.668 4.518 1 0 JJAFHN O=C(CC1CCCCC1)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714027 563077488 /nfs/dbraw/zinc/07/74/88/563077488.db2.gz IZBOEFAEQAJVHA-UHFFFAOYSA-N 0 3 486.104 4.785 1 0 JJAFHN CCCCN[C@@H](C)c1sc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)nc1C ZINC000028827382 563083091 /nfs/dbraw/zinc/08/30/91/563083091.db2.gz SSZBTLPIKPHKPX-LIRRHRJNSA-N 0 3 466.598 4.647 1 0 JJAFHN COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2 ZINC000029043234 563091966 /nfs/dbraw/zinc/09/19/66/563091966.db2.gz MULXFGRQRGZGNO-GOTSBHOMSA-N 0 3 454.611 4.650 1 0 JJAFHN O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC[C@@](O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125973 563095027 /nfs/dbraw/zinc/09/50/27/563095027.db2.gz LSJKGCBBXDLQIF-QHCPKHFHSA-N 0 3 483.461 4.520 1 0 JJAFHN COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc(N)ccn1)CC2 ZINC000029133888 563097617 /nfs/dbraw/zinc/09/76/17/563097617.db2.gz YZCHAXFFYLAWEQ-UHFFFAOYSA-N 0 3 486.616 4.983 1 0 JJAFHN Cc1ccc(O)c(Cn2c3cc(CNc4ccccc4)ccc3nc2NC2CCN(C)CC2)n1 ZINC000029134399 563097933 /nfs/dbraw/zinc/09/79/33/563097933.db2.gz GHRWSJSUKAHIMH-UHFFFAOYSA-N 0 3 456.594 4.612 1 0 JJAFHN COc1ccc(CCN2CCC(Nc3nc4cccnc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029564387 563107221 /nfs/dbraw/zinc/10/72/21/563107221.db2.gz KDJALIPLYADSQX-UHFFFAOYSA-N 0 3 459.569 4.746 1 0 JJAFHN Cc1cc2c(ccnc2N2CCN(CCCCN3C(=O)SC4(CCCC4)C3=O)CC2)s1 ZINC000034186865 563112424 /nfs/dbraw/zinc/11/24/24/563112424.db2.gz FGRXOPGLGIJRPW-UHFFFAOYSA-N 0 3 458.653 4.515 1 0 JJAFHN Cc1ccc(-c2nn(CCCCN3CCN(c4ccccc4)CC3)c(=O)c3ccccc32)cc1 ZINC000034801008 563115465 /nfs/dbraw/zinc/11/54/65/563115465.db2.gz UNXKWKNLFXIRMK-UHFFFAOYSA-N 0 3 452.602 4.974 1 0 JJAFHN O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1 ZINC000035802620 563120347 /nfs/dbraw/zinc/12/03/47/563120347.db2.gz ADXBHAQACCRLQO-UHFFFAOYSA-N 0 3 492.929 4.704 1 0 JJAFHN C=C1NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H](c2ccc(N(C)C)cc2)C1C(=O)OC1CCCC1 ZINC000036383634 563128357 /nfs/dbraw/zinc/12/83/57/563128357.db2.gz UGBQIZTYNRDNEE-RKIOOEGSSA-N 0 3 466.578 4.692 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C ZINC000036435761 563130177 /nfs/dbraw/zinc/13/01/77/563130177.db2.gz ZKRWPAYTJMRKLJ-BTYIYWSLSA-N 0 3 481.519 4.692 1 0 JJAFHN CN(C)C[C@H]1CNc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 ZINC000038149723 563132186 /nfs/dbraw/zinc/13/21/86/563132186.db2.gz KSKTVNDBBQXHSL-QGZVFWFLSA-N 0 3 452.967 4.502 1 0 JJAFHN COc1cc(-n2cnc3cc(-c4ccsc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040567060 563145933 /nfs/dbraw/zinc/14/59/33/563145933.db2.gz PBQYTMOWGHUEFV-UHFFFAOYSA-N 0 3 453.589 4.659 1 0 JJAFHN COc1cc(-n2cnc3ccc(Oc4ccccc4)cc3c2=O)ccc1OCCN1CCCC1 ZINC000040575944 563146456 /nfs/dbraw/zinc/14/64/56/563146456.db2.gz NBBIVHBNKNYIDY-UHFFFAOYSA-N 0 3 457.530 4.661 1 0 JJAFHN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)c[nH]1 ZINC000040872877 563151653 /nfs/dbraw/zinc/15/16/53/563151653.db2.gz HAXKFZIHPSXYLR-UHFFFAOYSA-N 0 3 481.604 4.523 1 0 JJAFHN CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C ZINC000040919079 563156536 /nfs/dbraw/zinc/15/65/36/563156536.db2.gz HXFQPJSSCJUGEN-UHFFFAOYSA-N 0 3 462.381 4.756 1 0 JJAFHN CC1=C(C(=O)N2CCN(C3CCCCC3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000040936018 563157820 /nfs/dbraw/zinc/15/78/20/563157820.db2.gz JCUSUXYWDATHEO-HSZRJFAPSA-N 0 3 474.436 4.956 1 0 JJAFHN CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n2)CC1 ZINC000040955021 563160615 /nfs/dbraw/zinc/16/06/15/563160615.db2.gz USZBOFHHUIVKCR-UHFFFAOYSA-N 0 3 470.404 4.551 1 0 JJAFHN CN(CC1(O)CCCCC1)C(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043015548 563164517 /nfs/dbraw/zinc/16/45/17/563164517.db2.gz RQQIFDGCFKRDKP-UHFFFAOYSA-N 0 3 492.586 4.797 1 0 JJAFHN C[C@@H](NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1 ZINC000043021919 563165067 /nfs/dbraw/zinc/16/50/67/563165067.db2.gz VNTWDOQRHBRZPF-GOSISDBHSA-N 0 3 486.538 4.664 1 0 JJAFHN O=C(NCC1(O)CCCCC1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043023524 563165226 /nfs/dbraw/zinc/16/52/26/563165226.db2.gz DXDXQXHFSCYCGC-UHFFFAOYSA-N 0 3 463.544 4.520 1 0 JJAFHN CN1CCN(C2CC(c3c(-c4ncn5ccnc(N)c45)ccc4ccc(-c5ccccc5)nc43)C2)CC1 ZINC000043025432 563165479 /nfs/dbraw/zinc/16/54/79/563165479.db2.gz LHXVJSAPHKTYCV-UHFFFAOYSA-N 0 3 489.627 4.687 1 0 JJAFHN O=C(/C=C/C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043122228 563167638 /nfs/dbraw/zinc/16/76/38/563167638.db2.gz GSABPLXEDGVPNJ-IJMNMRELSA-N 0 3 485.603 4.778 1 0 JJAFHN CCCCCN1CCC(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)CC1 ZINC000045167448 563173173 /nfs/dbraw/zinc/17/31/73/563173173.db2.gz FQWBUEBSTGPFOF-UHFFFAOYSA-N 0 3 464.031 4.525 1 0 JJAFHN Cc1c(Cl)cccc1S(=O)(=O)[N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1 ZINC000045168956 563174027 /nfs/dbraw/zinc/17/40/27/563174027.db2.gz GHWDCJYMFVEIGE-UHFFFAOYSA-N 0 3 476.086 4.942 1 0 JJAFHN Cc1cccc(C(=O)NCCCN2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000045188285 563174657 /nfs/dbraw/zinc/17/46/57/563174657.db2.gz CPSGDTSEGGZTHE-VQHVLOKHSA-N 0 3 474.432 4.716 1 0 JJAFHN CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@@H](C)N(C)C[C@H]1C ZINC000045193670 563176796 /nfs/dbraw/zinc/17/67/96/563176796.db2.gz PCBUCYJGAZFAEG-QPEXZQMSSA-N 0 3 479.452 4.549 1 0 JJAFHN O=C(NCCc1cccc(Cl)c1Cl)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 ZINC000045194220 563177083 /nfs/dbraw/zinc/17/70/83/563177083.db2.gz JGDODDMNEDXBOK-UHFFFAOYSA-N 0 3 490.822 4.736 1 0 JJAFHN Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCCN(C)C)c(C(F)(F)F)c1)CC2 ZINC000045194684 563177188 /nfs/dbraw/zinc/17/71/88/563177188.db2.gz JQUVFRIGFRAJED-UHFFFAOYSA-N 0 3 476.421 4.963 1 0 JJAFHN COc1ccc2nccc(CCC3(O)CCC(NCc4cc5c(cc4F)SCC(=O)N5)CC3)c2c1 ZINC000045196221 563177822 /nfs/dbraw/zinc/17/78/22/563177822.db2.gz NTTGAPIFMILJGG-UHFFFAOYSA-N 0 3 495.620 4.823 1 0 JJAFHN O=C(NC[C@H]1CCN(Cc2ccc3c(c2)OCCO3)C1)c1cc(-c2ccccc2F)cs1 ZINC000045230011 563181053 /nfs/dbraw/zinc/18/10/53/563181053.db2.gz BLLHGQPNFXMNBM-GOSISDBHSA-N 0 3 452.551 4.577 1 0 JJAFHN COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1 ZINC000045254338 563182340 /nfs/dbraw/zinc/18/23/40/563182340.db2.gz DLFMEARHZICCJI-UHFFFAOYSA-N 0 3 484.000 4.874 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 ZINC000045302004 563186019 /nfs/dbraw/zinc/18/60/19/563186019.db2.gz XLBVXUNGTCLZSI-SFHVURJKSA-N 0 3 459.619 4.780 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1 ZINC000045302621 563186520 /nfs/dbraw/zinc/18/65/20/563186520.db2.gz UPQMAQACGREOSR-HXUWFJFHSA-N 0 3 453.590 4.719 1 0 JJAFHN CN1CCC(OC(=O)c2cc3cc(-c4ccccc4)ccc3n2S(=O)(=O)c2ccccc2)CC1 ZINC000045323426 563188859 /nfs/dbraw/zinc/18/88/59/563188859.db2.gz NADKBRVBPCSURN-UHFFFAOYSA-N 0 3 474.582 4.796 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045335242 563189857 /nfs/dbraw/zinc/18/98/57/563189857.db2.gz KABBPVHORINYIP-GOSISDBHSA-N 0 3 459.619 4.780 1 0 JJAFHN COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C(F)(F)F ZINC000045337323 563190546 /nfs/dbraw/zinc/19/05/46/563190546.db2.gz JHAMKJGGGMLIGX-UHFFFAOYSA-N 0 3 485.506 4.958 1 0 JJAFHN CN(C)C(=O)c1ccc(NC(=O)[C@@H](Oc2cccc3sc(C(=N)N)cc32)c2ccccc2)cc1 ZINC000045370402 563193688 /nfs/dbraw/zinc/19/36/88/563193688.db2.gz SVDSEBLMCDOJKU-QHCPKHFHSA-N 0 3 472.570 4.646 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3C)C2)n1C ZINC000049031857 563197962 /nfs/dbraw/zinc/19/79/62/563197962.db2.gz KFCVKULFYARZLT-JTSKRJEESA-N 0 3 477.556 4.861 1 0 JJAFHN CN(C)CCNC(=O)c1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)c1 ZINC000061903171 563210036 /nfs/dbraw/zinc/21/00/36/563210036.db2.gz REBZSJPMXZGZLR-UHFFFAOYSA-N 0 3 495.505 4.547 3 0 JJAFHN Cc1cccnc1[C@H](NC(=O)C1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000061907481 563210636 /nfs/dbraw/zinc/21/06/36/563210636.db2.gz GDJOHCJMNGXEIL-AREMUKBSSA-N 0 3 465.544 4.665 3 0 JJAFHN CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000118936870 571845128 /nfs/dbraw/zinc/84/51/28/571845128.db2.gz HQJSCXYJQVACQR-MLMXMGSNSA-N 0 3 473.698 4.908 1 0 endogenous,in-man JJAFHN COc1cc(N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1 ZINC000003815928 562928862 /nfs/dbraw/zinc/92/88/62/562928862.db2.gz ZDGYXCYBIRHUNK-UHFFFAOYSA-N 0 3 458.514 4.763 1 0 JJAFHN CCc1cc(Br)cc2c1NCC[C@H]2NCCCNc1cc(=O)c2ccccc2[nH]1 ZINC000003925585 562929944 /nfs/dbraw/zinc/92/99/44/562929944.db2.gz MLMOIYINWZMPBY-LJQANCHMSA-N 0 3 455.400 4.802 1 0 JJAFHN CCOc1cc2c(cc1C(=O)NC)C(=N)N(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C2 ZINC000003948051 562930569 /nfs/dbraw/zinc/93/05/69/562930569.db2.gz FGVWYFSOMRTYDO-UHFFFAOYSA-N 0 3 479.621 4.769 1 0 JJAFHN COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl ZINC000003987184 562931592 /nfs/dbraw/zinc/93/15/92/562931592.db2.gz FINDBNMUHODKEU-UHFFFAOYSA-N 0 3 456.970 4.652 1 0 JJAFHN CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000011978237 562958121 /nfs/dbraw/zinc/95/81/21/562958121.db2.gz ROBHGJBJDSPSKB-HHHXNRCGSA-N 0 3 481.600 4.628 1 0 JJAFHN CCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(Br)cc1OC ZINC000013487794 562967964 /nfs/dbraw/zinc/96/79/64/562967964.db2.gz JRGPQVJERFMEDZ-UHFFFAOYSA-N 0 3 460.372 4.702 1 0 JJAFHN Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c43)CC2)cc1F ZINC000013559669 562974985 /nfs/dbraw/zinc/97/49/85/562974985.db2.gz HQAXHHVZNNOKSS-UHFFFAOYSA-N 0 3 484.554 4.671 1 0 JJAFHN COc1ccc2c(c1)[C@H](NC(=O)CCCCCN1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586521 562976624 /nfs/dbraw/zinc/97/66/24/562976624.db2.gz LNUFHAXUDNBNLD-RUZDIDTESA-N 0 3 465.638 4.580 1 0 JJAFHN COc1ccc2oc(N3CCN(CCCCCC(=O)N[C@H]4CCCc5ccccc54)CC3)nc2c1 ZINC000013586542 562976716 /nfs/dbraw/zinc/97/67/16/562976716.db2.gz PDMXKEVFPXDRTD-DEOSSOPVSA-N 0 3 476.621 4.713 1 0 JJAFHN COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1c1ccc(Cl)cc1 ZINC000013827437 562998652 /nfs/dbraw/zinc/99/86/52/562998652.db2.gz OSXNNMPZCYFPLQ-RPWUZVMVSA-N 0 3 455.938 4.907 1 0 JJAFHN O[C@@H](CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022912122 563017378 /nfs/dbraw/zinc/01/73/78/563017378.db2.gz YIBOKAQCZWKXIM-NDEPHWFRSA-N 0 3 479.615 4.968 1 0 JJAFHN O=C(CCCN1CCN(CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccn1 ZINC000022925759 563017616 /nfs/dbraw/zinc/01/76/16/563017616.db2.gz QICHBHLWZOHDPI-UHFFFAOYSA-N 0 3 456.634 4.645 1 0 JJAFHN COc1ccc(CNc2nc(N(CCN(C)C)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 ZINC000026399942 563027587 /nfs/dbraw/zinc/02/75/87/563027587.db2.gz CCLAIYQUIJJUGC-UHFFFAOYSA-N 0 3 473.625 4.596 1 0 JJAFHN COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN2CCC(OC)CC2)cc(OC)c1 ZINC000026494697 563028628 /nfs/dbraw/zinc/02/86/28/563028628.db2.gz VLTDHXBWRXPAGY-UHFFFAOYSA-N 0 3 491.028 4.982 1 0 JJAFHN Cc1ccc(CCNCc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)cc1 ZINC000026497543 563028879 /nfs/dbraw/zinc/02/88/79/563028879.db2.gz AQHMVLCXVUMXCY-UHFFFAOYSA-N 0 3 492.505 4.911 1 0 JJAFHN C[C@H](Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499393 563028910 /nfs/dbraw/zinc/02/89/10/563028910.db2.gz BLNGFTRVGIFKIR-QGZVFWFLSA-N 0 3 492.505 4.991 1 0 JJAFHN Cc1ccc(C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)cc2)cc1 ZINC000026656433 563032411 /nfs/dbraw/zinc/03/24/11/563032411.db2.gz OPEDKSHWUGANMT-RRPNLBNLSA-N 0 3 490.047 4.930 1 0 JJAFHN CCc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2nccc(N3CC[NH2+]CC3)c2c1 ZINC000026736176 563034418 /nfs/dbraw/zinc/03/44/18/563034418.db2.gz VRQIPPKZDSCZIS-UHFFFAOYSA-N 0 3 487.050 4.876 1 0 JJAFHN Cc1cccc([C@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 ZINC000027650106 563048523 /nfs/dbraw/zinc/04/85/23/563048523.db2.gz MCNPRCGENGYWJW-GLKAZLEZSA-N 0 3 468.645 4.707 1 0 JJAFHN C=C1N=C(C)C(C(=O)OCC(C)C)[C@H](C2=CCN(C(=O)Oc3ccccc3)C=C2)C1C(=O)OC ZINC000027728821 563050519 /nfs/dbraw/zinc/05/05/19/563050519.db2.gz SWGAEUULWMUNES-COUQNMRISA-N 0 3 466.534 4.921 1 0 JJAFHN CSc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733138 563050807 /nfs/dbraw/zinc/05/08/07/563050807.db2.gz KAGVYLRPNCLBAQ-SFTDATJTSA-N 0 3 465.040 4.735 1 0 JJAFHN O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1 ZINC000028097886 563055967 /nfs/dbraw/zinc/05/59/67/563055967.db2.gz ZFXIPUDGJMMPJY-UHFFFAOYSA-N 0 3 499.398 4.850 1 0 JJAFHN COc1ccc(CNc2nc([C@H]3CC[C@@H](Cc4ccccc4N)N3)nc3c2ncn3C(C)C)cc1 ZINC000028102751 563056132 /nfs/dbraw/zinc/05/61/32/563056132.db2.gz BGZTUULGACJXBC-NZQKXSOJSA-N 0 3 471.609 4.646 1 0 JJAFHN CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2ccccc2)CC1 ZINC000028105389 563056231 /nfs/dbraw/zinc/05/62/31/563056231.db2.gz WROPIPGANMAMNC-UHFFFAOYSA-N 0 3 450.623 4.952 1 0 JJAFHN O=C(/C=C/c1ccccc1)N(c1ccc2c(c1)NC(=O)C2)C1CCN(Cc2ccccc2)CC1 ZINC000028245373 563058798 /nfs/dbraw/zinc/05/87/98/563058798.db2.gz YBCHUPSXRIWFMX-SDNWHVSQSA-N 0 3 451.570 4.892 1 0 JJAFHN O=S(=O)(c1ccc2c(c1)CC=C2)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000028458743 563064322 /nfs/dbraw/zinc/06/43/22/563064322.db2.gz MUTYKNFWWQEFOI-HSZRJFAPSA-N 0 3 487.065 4.996 1 0 JJAFHN N[C@@H](Cn1c(=O)c(-c2ccccc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 ZINC000028476789 563066095 /nfs/dbraw/zinc/06/60/95/563066095.db2.gz AVWXVFNJXMOFEK-QHCPKHFHSA-N 0 3 483.465 4.583 1 0 JJAFHN Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)CNc3ccc(Cl)cc3Cl)cc12 ZINC000028569534 563070466 /nfs/dbraw/zinc/07/04/66/563070466.db2.gz ABHLVXSUCSLTLA-UHFFFAOYSA-N 0 3 460.409 4.898 1 0 JJAFHN Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028570890 563070860 /nfs/dbraw/zinc/07/08/60/563070860.db2.gz GUFUIBGYQAWOSU-CALCHBBNSA-N 0 3 488.510 4.646 1 0 JJAFHN OCCN1CCN(CCCOc2ccc(C3O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)cc2)CC1 ZINC000028816151 563079582 /nfs/dbraw/zinc/07/95/82/563079582.db2.gz YNRIPWIHEKLVNG-VMPREFPWSA-N 0 3 488.628 4.593 1 0 JJAFHN Clc1ccc2c(c1)nccc2NCCCNCc1nc(Cc2ccccc2)c(N2CCOCC2)o1 ZINC000028824119 563081787 /nfs/dbraw/zinc/08/17/87/563081787.db2.gz OFHMAOVZQRTHPL-UHFFFAOYSA-N 0 3 492.023 4.895 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)NCCC(C)C)s1 ZINC000028827395 563083069 /nfs/dbraw/zinc/08/30/69/563083069.db2.gz ZZJSZMTWFYMNNJ-YWZLYKJASA-N 0 3 480.625 4.893 1 0 JJAFHN C[C@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952114 563087393 /nfs/dbraw/zinc/08/73/93/563087393.db2.gz PYYPZMAUJKZZBD-ONOMSOESSA-N 0 3 486.612 4.556 1 0 JJAFHN COc1ccc(CN2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1 ZINC000028960630 563088816 /nfs/dbraw/zinc/08/88/16/563088816.db2.gz IWWPTDKOLHLMQX-UHFFFAOYSA-N 0 3 470.573 4.628 1 0 JJAFHN Nc1cccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+]4CCCCC4)cc2)C(=O)[N-]C3=O)c1 ZINC000029048753 563092722 /nfs/dbraw/zinc/09/27/22/563092722.db2.gz RPWXWUYNBKZAJU-ONUIUJJFSA-N 0 3 467.573 4.721 1 0 JJAFHN Cc1cccc(NCc2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134406 563097909 /nfs/dbraw/zinc/09/79/09/563097909.db2.gz KWZNLEPPNXWZKD-UHFFFAOYSA-N 0 3 470.621 4.920 1 0 JJAFHN Fc1ccc(Cn2c(NC3CCN(CCCOc4ccccc4)CC3)nc3cccnc32)cc1 ZINC000029563759 563107202 /nfs/dbraw/zinc/10/72/02/563107202.db2.gz YGKJHTLPXPOLKK-UHFFFAOYSA-N 0 3 459.569 4.964 1 0 JJAFHN c1ccc(N2CCN(CCCN3CCc4c5ccccc5[nH]c4[C@@H]3c3cccnc3)CC2)cc1 ZINC000031829932 563108530 /nfs/dbraw/zinc/10/85/30/563108530.db2.gz DBYIMKGTQOEJFO-LJAQVGFWSA-N 0 3 451.618 4.723 1 0 JJAFHN CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1 ZINC000036351576 563126975 /nfs/dbraw/zinc/12/69/75/563126975.db2.gz QYECWQPAADDKLU-FQEVSTJZSA-N 0 3 469.541 4.723 1 0 JJAFHN COc1ccc(-c2cn(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c([C@H](C)N)n2)cc1 ZINC000036383466 563128321 /nfs/dbraw/zinc/12/83/21/563128321.db2.gz FTBLOZSHCQOWOR-FQEVSTJZSA-N 0 3 454.574 4.865 3 0 JJAFHN CN(C)C[C@@H]1CNc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2O1 ZINC000038149722 563132157 /nfs/dbraw/zinc/13/21/57/563132157.db2.gz KSKTVNDBBQXHSL-KRWDZBQOSA-N 0 3 452.967 4.502 1 0 JJAFHN CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 ZINC000039187969 563136414 /nfs/dbraw/zinc/13/64/14/563136414.db2.gz LHBBUGLYVFZUTH-GXVHRJHYSA-N 0 3 487.729 4.753 1 0 in-vitro JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCn1ccc3c1cccc3F)C1CCC1)CO2 ZINC000040420597 563141386 /nfs/dbraw/zinc/14/13/86/563141386.db2.gz YMDLBNGECVYLRP-SFHVURJKSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN C[C@H](NC(=O)[C@@H](NCCN(C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040565405 563145557 /nfs/dbraw/zinc/14/55/57/563145557.db2.gz BWRWVPVXVMBRHF-LIRRHRJNSA-N 0 3 461.450 4.794 1 0 JJAFHN COc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040566993 563145952 /nfs/dbraw/zinc/14/59/52/563145952.db2.gz CKTNCLCDSHGEKS-UHFFFAOYSA-N 0 3 465.550 4.737 1 0 JJAFHN CCN(C(=O)Cc1ccccc1)C1CCN([C@@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000040848987 563149795 /nfs/dbraw/zinc/14/97/95/563149795.db2.gz NPIMTHZZVPIUQA-FIPFOOKPSA-N 0 3 475.677 4.978 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3c1cccc3Cl)C1CCC1)CO2 ZINC000040938827 563158633 /nfs/dbraw/zinc/15/86/33/563158633.db2.gz FMNSGIWMBXUZFQ-KRWDZBQOSA-N 0 3 455.961 4.850 1 0 in-vitro JJAFHN COc1ccc2c(c1)n(CCN1CCCCC1)c(C)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000043070995 563166342 /nfs/dbraw/zinc/16/63/42/563166342.db2.gz CHECFNMBDJLRIQ-UHFFFAOYSA-N 0 3 466.578 4.701 1 0 JJAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Oc5ccccc5)cc4)CC3)c2c1 ZINC000045167189 563172970 /nfs/dbraw/zinc/17/29/70/563172970.db2.gz IQUHQTCFDYUTTD-LJAQVGFWSA-N 0 3 497.595 4.964 1 0 JJAFHN CCCCCN1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045168067 563173511 /nfs/dbraw/zinc/17/35/11/563173511.db2.gz CRSBRIPGJPFCGF-HXUWFJFHSA-N 0 3 483.556 4.501 1 0 JJAFHN O=C(Nc1ccc(I)cc1)N1CCc2sccc2[C@H]1CN1CCCCC1 ZINC000045168198 563173614 /nfs/dbraw/zinc/17/36/14/563173614.db2.gz GBTSRJHNYQGDIK-GOSISDBHSA-N 0 3 481.403 4.970 1 0 JJAFHN CCc1cc(Br)c2c(c1)[C@H](NCCCNc1cc(=O)c3ccccc3[nH]1)CCN2 ZINC000045189842 563175276 /nfs/dbraw/zinc/17/52/76/563175276.db2.gz FZUJPLHEVPSUOP-LJQANCHMSA-N 0 3 455.400 4.802 1 0 JJAFHN COc1cc2c(cc1S(=O)(=O)c1ccc(COc3ccc(C(F)(F)F)cc3)cc1)CNCC2 ZINC000045190305 563175545 /nfs/dbraw/zinc/17/55/45/563175545.db2.gz HDTPQDFBXDILER-UHFFFAOYSA-N 0 3 477.504 4.772 1 0 JJAFHN O=C(NCCN1CCCCC1)c1cc2cc(-c3ccccc3)ccc2n1S(=O)(=O)c1ccccc1 ZINC000045201150 563178057 /nfs/dbraw/zinc/17/80/57/563178057.db2.gz IWYGYFNNTDFEKX-UHFFFAOYSA-N 0 3 487.625 4.761 1 0 JJAFHN CCCCCN1CCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000045201437 563178192 /nfs/dbraw/zinc/17/81/92/563178192.db2.gz JGPBZSWHAAAROI-NRFANRHFSA-N 0 3 497.583 4.891 1 0 JJAFHN O=C(N[C@@H]1CCN(CCCOc2ccnc3cc(Cl)ccc32)C1)c1ccc(Br)cc1 ZINC000045201402 563178255 /nfs/dbraw/zinc/17/82/55/563178255.db2.gz FOUWBHMWZLDCIS-LJQANCHMSA-N 0 3 488.813 4.924 1 0 JJAFHN CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)c1 ZINC000045201572 563178295 /nfs/dbraw/zinc/17/82/95/563178295.db2.gz OEIRTJWHSNMLMO-UHFFFAOYSA-N 0 3 459.590 4.751 1 0 JJAFHN O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@H]1CN1CC[C@H](O)C1 ZINC000045229977 563181042 /nfs/dbraw/zinc/18/10/42/563181042.db2.gz TTZSQLGGZAEPDK-UIOOFZCWSA-N 0 3 480.612 4.958 1 0 JJAFHN Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCCC1 ZINC000045245750 563181808 /nfs/dbraw/zinc/18/18/08/563181808.db2.gz BIHQMLCNEVBIFF-UHFFFAOYSA-N 0 3 455.509 4.874 1 0 JJAFHN Cc1ccc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)cc1Cl ZINC000045321793 563188225 /nfs/dbraw/zinc/18/82/25/563188225.db2.gz DDDLVCXINQNHMF-UHFFFAOYSA-N 0 3 473.742 4.837 1 0 JJAFHN Nc1c(-c2ccc(C(=O)NCCNCc3ccccc3)cc2)cnn1-c1ccc(C(F)(F)F)cc1 ZINC000045323105 563188775 /nfs/dbraw/zinc/18/87/75/563188775.db2.gz QJWFAAOZRKWPJX-UHFFFAOYSA-N 0 3 479.506 4.660 1 0 JJAFHN CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000045335209 563189862 /nfs/dbraw/zinc/18/98/62/563189862.db2.gz RIUBYVIQQWWKMP-UHFFFAOYSA-N 0 3 483.403 4.607 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3C)C2)n1C ZINC000049031854 563197883 /nfs/dbraw/zinc/19/78/83/563197883.db2.gz KFCVKULFYARZLT-VGOFRKELSA-N 0 3 477.556 4.861 1 0 JJAFHN [O-]c1cc(-c2c(-c3ccncc3)nn3c2nccc3-c2ccc(N3C[C@@H]4C[C@H]3C[NH2+]4)cc2)ccc1F ZINC000049068280 563200939 /nfs/dbraw/zinc/20/09/39/563200939.db2.gz KRSYZLFRSXTAHG-UNMCSNQZSA-N 0 3 478.531 4.521 1 0 JJAFHN COCCN1CCC(Nc2ccc3c(c2)/C(=C(\c2nc4ccccc4[nH]2)c2ccccc2)C(=O)N3)CC1 ZINC000051104553 563204755 /nfs/dbraw/zinc/20/47/55/563204755.db2.gz RWHCDDJSGYJEHN-BYYHNAKLSA-N 0 3 493.611 4.997 1 0 JJAFHN CC(C)(C)c1cc(C(=O)Cn2c3ccc(N)cc3nc2NCCCO)cc(C(C)(C)C)c1O ZINC000053243343 563205377 /nfs/dbraw/zinc/20/53/77/563205377.db2.gz ZJMAIGXEAQQGDU-UHFFFAOYSA-N 0 3 452.599 4.596 1 0 JJAFHN C[C@@H]1CCC[N@@H+]1CCOc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000058538671 563207115 /nfs/dbraw/zinc/20/71/15/563207115.db2.gz KHZONJYOJMWNJP-YRHGQSLTSA-N 0 3 495.110 4.737 1 0 JJAFHN C[C@@H]1CCC[N@H+]1CCOc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000058538671 563207116 /nfs/dbraw/zinc/20/71/16/563207116.db2.gz KHZONJYOJMWNJP-YRHGQSLTSA-N 0 3 495.110 4.737 1 0 JJAFHN Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 ZINC000058593645 563208331 /nfs/dbraw/zinc/20/83/31/563208331.db2.gz SFMNHNJKEFGTIT-GHTZIAJQSA-N 0 3 467.021 4.674 1 0 JJAFHN COc1cc(CN2CCC(C(=O)N[C@H](c3ccsc3)c3ccccc3)CC2)cc(OC)c1 ZINC000061908750 563210807 /nfs/dbraw/zinc/21/08/07/563210807.db2.gz URIIKSNLMDDGCL-VWLOTQADSA-N 0 3 450.604 4.883 3 0 JJAFHN Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@@H]43)cc2)cc1 ZINC000003229806 562926830 /nfs/dbraw/zinc/92/68/30/562926830.db2.gz HUHRVJNGMGWGMI-XCZPVHLTSA-N 0 3 483.612 4.793 3 0 JJAFHN Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(S(C)(=O)=O)cc3)CC2)CC1 ZINC000003594458 562927335 /nfs/dbraw/zinc/92/73/35/562927335.db2.gz JYDQSSJQXSQYRG-UHFFFAOYSA-N 0 3 482.690 4.656 1 0 JJAFHN CN(CCCCN1CCN(c2csc3cc(F)ccc32)CC1)C(=O)c1noc2ccccc21 ZINC000003804610 562928508 /nfs/dbraw/zinc/92/85/08/562928508.db2.gz HTCUAKYQUZVIQU-UHFFFAOYSA-N 0 3 466.582 4.856 1 0 JJAFHN COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCCN1CCC(C)CC1 ZINC000003987598 562931632 /nfs/dbraw/zinc/93/16/32/562931632.db2.gz KRZIEFJSNCXYLE-UHFFFAOYSA-N 0 3 451.542 4.597 1 0 JJAFHN Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2C[C@H]2CCCO2)cc1Cl ZINC000006552161 562937549 /nfs/dbraw/zinc/93/75/49/562937549.db2.gz VSZKNDSIXWTSPI-LJQANCHMSA-N 0 3 450.052 4.609 3 0 JJAFHN COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC ZINC000008586310 562941013 /nfs/dbraw/zinc/94/10/13/562941013.db2.gz QXQLLIFRBJGOTJ-UHFFFAOYSA-N 0 3 484.984 4.741 3 0 JJAFHN Cc1ccccc1Cn1c(CN2CCC(C(=O)NCc3cccnc3)CC2)cc2ccccc21 ZINC000008602122 562945778 /nfs/dbraw/zinc/94/57/78/562945778.db2.gz WWYAALCCDMPHEB-UHFFFAOYSA-N 0 3 452.602 4.921 1 0 JJAFHN CNC(=O)c1ccc2ccn(C3CCN(CCc4c(OC)ccc5c4OC(C)(C)CC5=O)CC3)c2c1 ZINC000011688835 562957582 /nfs/dbraw/zinc/95/75/82/562957582.db2.gz KRKZTSDKJPIHBI-UHFFFAOYSA-N 0 3 489.616 4.633 1 0 JJAFHN COc1ccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013446453 562964269 /nfs/dbraw/zinc/96/42/69/562964269.db2.gz MIEABZLLQOLZQW-NRFANRHFSA-N 0 3 451.394 4.849 1 0 JJAFHN COc1ccc([C@@H]2Cc3cc(SC(C)(C)C)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450875 562964708 /nfs/dbraw/zinc/96/47/08/562964708.db2.gz WAKMKQKKUYRNAA-UKILVPOCSA-N 0 3 484.662 4.752 1 0 JJAFHN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCN1CCCCC1 ZINC000013586236 562976561 /nfs/dbraw/zinc/97/65/61/562976561.db2.gz DDCVPVUVXRCDOD-UHFFFAOYSA-N 0 3 453.587 4.917 1 0 JJAFHN COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCCCN1CCN(c2ccccc2OC)CC1 ZINC000013586516 562976603 /nfs/dbraw/zinc/97/66/03/562976603.db2.gz PLYHLYPSWLEDHS-RUZDIDTESA-N 0 3 465.638 4.580 1 0 JJAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1C(F)(F)F ZINC000013609707 562979105 /nfs/dbraw/zinc/97/91/05/562979105.db2.gz IZNBWXWHHUUBTB-QHCPKHFHSA-N 0 3 497.492 4.892 1 0 JJAFHN Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000013671973 562982632 /nfs/dbraw/zinc/98/26/32/562982632.db2.gz FWSBSBDRADXORX-UHFFFAOYSA-N 0 3 461.393 4.865 1 0 JJAFHN COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1 ZINC000013676640 562983427 /nfs/dbraw/zinc/98/34/27/562983427.db2.gz RUMAWEVINCSBHA-UHFFFAOYSA-N 0 3 457.954 4.984 1 0 JJAFHN CCOc1ccc(COc2ccccc2OCCNCCOc2c(OC)cccc2OC)cc1 ZINC000013676662 562983528 /nfs/dbraw/zinc/98/35/28/562983528.db2.gz WPZACLGKYATVLS-UHFFFAOYSA-N 0 3 467.562 4.729 1 0 JJAFHN CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)C1=O ZINC000013759409 562989252 /nfs/dbraw/zinc/98/92/52/562989252.db2.gz YMSOKXWNHGAVTP-UHFFFAOYSA-N 0 3 480.653 4.983 1 0 JJAFHN O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CF)(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013797281 562993333 /nfs/dbraw/zinc/99/33/33/562993333.db2.gz FGAXIWYDBRCYHX-UHFFFAOYSA-N 0 3 476.383 4.556 1 0 JJAFHN CC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000013797267 562993361 /nfs/dbraw/zinc/99/33/61/562993361.db2.gz QTNGNUVFMHXZMM-UHFFFAOYSA-N 0 3 458.393 4.606 1 0 JJAFHN COc1cccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)c1 ZINC000013820579 562997517 /nfs/dbraw/zinc/99/75/17/562997517.db2.gz HIDNLSFZMAQOQB-UHFFFAOYSA-N 0 3 467.613 4.987 1 0 JJAFHN CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccc(Cl)cc2)C1 ZINC000013862756 563003096 /nfs/dbraw/zinc/00/30/96/563003096.db2.gz WNRYFOCASVSPDN-PKTZIBPZSA-N 0 3 476.448 4.745 1 0 JJAFHN COC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863675 563003536 /nfs/dbraw/zinc/00/35/36/563003536.db2.gz RHVQWSMLJGXEQH-BTZGUFSASA-N 0 3 496.409 4.741 1 0 JJAFHN COc1ccccc1[C@@H](CNC(=O)Cc1cccc(OC(C)C)c1)N1CCN(C2CCCCC2)CC1 ZINC000022940851 563019670 /nfs/dbraw/zinc/01/96/70/563019670.db2.gz IFHAMYMAFCZVIW-MUUNZHRXSA-N 0 3 493.692 4.833 1 0 JJAFHN COc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)cc1 ZINC000026175870 563023589 /nfs/dbraw/zinc/02/35/89/563023589.db2.gz DXLJHVICNFMBMB-UHFFFAOYSA-N 0 3 460.534 4.808 1 0 JJAFHN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1 ZINC000026290008 563025667 /nfs/dbraw/zinc/02/56/67/563025667.db2.gz QVMHJEMXOMVPMJ-UHFFFAOYSA-N 0 3 496.655 4.865 1 0 JJAFHN CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc(Cl)c1 ZINC000026482115 563028306 /nfs/dbraw/zinc/02/83/06/563028306.db2.gz ZEHNGBLRTAKCRZ-JOCHJYFZSA-N 0 3 485.968 4.512 1 0 JJAFHN CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1 ZINC000026825276 563035969 /nfs/dbraw/zinc/03/59/69/563035969.db2.gz QXVGJSQBMXLJEN-UHFFFAOYSA-N 0 3 456.622 4.914 1 0 JJAFHN O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](CC1(c1ccccc1)c1ccccc1)[C@@]42CCN3C1CC1 ZINC000026838429 563036733 /nfs/dbraw/zinc/03/67/33/563036733.db2.gz JNFYEJVZLUTLLU-NKHHQPSRSA-N 0 3 463.577 4.759 1 0 JJAFHN CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000027107774 563040480 /nfs/dbraw/zinc/04/04/80/563040480.db2.gz NTPLIHVIDFWRGV-UHFFFAOYSA-N 0 3 486.542 4.616 1 0 JJAFHN Cc1ncccc1/C=C/C(=O)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027655340 563049055 /nfs/dbraw/zinc/04/90/55/563049055.db2.gz XMVXEBSJYXSWHT-WUKNDPDISA-N 0 3 468.645 4.707 1 0 JJAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734955 563050897 /nfs/dbraw/zinc/05/08/97/563050897.db2.gz TYLZCCFVRQZFJF-PKTZIBPZSA-N 0 3 477.026 4.802 1 0 JJAFHN CCCC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 ZINC000027758167 563051398 /nfs/dbraw/zinc/05/13/98/563051398.db2.gz AYIVASLXUMMTNH-DHIUTWEWSA-N 0 3 477.026 4.802 1 0 JJAFHN CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCCN(C)C ZINC000028014967 563055082 /nfs/dbraw/zinc/05/50/82/563055082.db2.gz NCQUWTDBGOGFJG-KZJAACSHSA-N 0 3 453.689 4.642 1 0 JJAFHN N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135682 563057588 /nfs/dbraw/zinc/05/75/88/563057588.db2.gz ROPGIFWSWMTPPO-FCHUYYIVSA-N 0 3 493.991 4.865 1 0 JJAFHN COc1cc(CN(CCc2ccccn2)C(=O)[C@H](N)Cc2ccccc2)ccc1OCc1ccccc1 ZINC000028367954 563062148 /nfs/dbraw/zinc/06/21/48/563062148.db2.gz LIZUZJGBIGURJJ-MUUNZHRXSA-N 0 3 495.623 4.811 1 0 JJAFHN OC[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1 ZINC000028373535 563062467 /nfs/dbraw/zinc/06/24/67/563062467.db2.gz CEFNIUUIIQIRMU-SQMFLSJESA-N 0 3 479.598 4.900 1 0 JJAFHN COc1ccc(CNc2ncc(Cl)cc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000028523677 563066934 /nfs/dbraw/zinc/06/69/34/563066934.db2.gz FPDUAIUNJYJJTC-UHFFFAOYSA-N 0 3 464.997 4.750 1 0 JJAFHN COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c32)n1 ZINC000028530192 563068671 /nfs/dbraw/zinc/06/86/71/563068671.db2.gz JMBRSOSTPISLLH-UHFFFAOYSA-N 0 3 457.962 4.692 1 0 JJAFHN CN1CCN([C@H](CN2CCN(CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646139 563073359 /nfs/dbraw/zinc/07/33/59/563073359.db2.gz PIVDMSMJLUSDBT-WJOKGBTCSA-N 0 3 488.695 4.908 1 0 JJAFHN COc1ccccc1N(C(C)=O)C1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1 ZINC000028869969 563084035 /nfs/dbraw/zinc/08/40/35/563084035.db2.gz BWJWQRCGVCCLIP-UHFFFAOYSA-N 0 3 473.617 4.876 1 0 JJAFHN COCCn1c2ccccc2n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874652 563084279 /nfs/dbraw/zinc/08/42/79/563084279.db2.gz LTMJVVWUKDXQNB-MHZLTWQESA-N 0 3 495.664 4.897 1 0 JJAFHN CN(Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040369 563091357 /nfs/dbraw/zinc/09/13/57/563091357.db2.gz XICZPEZKZJUUPR-LJQANCHMSA-N 0 3 459.299 4.624 1 0 JJAFHN COc1cc2c(cc1OC)[C@@H](CCC[C@@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2 ZINC000029042720 563091957 /nfs/dbraw/zinc/09/19/57/563091957.db2.gz MULXFGRQRGZGNO-DHIUTWEWSA-N 0 3 454.611 4.650 1 0 JJAFHN Cc1ccc(O)c(Cn2c3cc(CN(C)c4ccccc4)ccc3nc2NC2CCN(C)CC2)n1 ZINC000029133893 563097635 /nfs/dbraw/zinc/09/76/35/563097635.db2.gz MJYGFHYQTLKHAA-UHFFFAOYSA-N 0 3 470.621 4.636 1 0 JJAFHN CN1c2cccc3cccc(c32)N(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S1(=O)=O ZINC000029563185 563107133 /nfs/dbraw/zinc/10/71/33/563107133.db2.gz LEIJMDSSQGAVTK-UHFFFAOYSA-N 0 3 492.620 4.916 1 0 JJAFHN COc1ccc([C@@H](CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)cc1 ZINC000034187051 563112402 /nfs/dbraw/zinc/11/24/02/563112402.db2.gz VVFNYRAVIZHBRR-HSZRJFAPSA-N 0 3 471.992 4.974 1 0 JJAFHN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](NCCN1CCCC1)c1ccccc1 ZINC000034804170 563116412 /nfs/dbraw/zinc/11/64/12/563116412.db2.gz ILRUSZMEABXELI-HXUWFJFHSA-N 0 3 473.461 4.767 1 0 JJAFHN CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCCCC5)C4)C3)cc2)cc1 ZINC000034892306 563117496 /nfs/dbraw/zinc/11/74/96/563117496.db2.gz CIPAOWLQTIPSII-WUFINQPMSA-N 0 3 488.676 4.743 1 0 JJAFHN COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC ZINC000036382101 563127953 /nfs/dbraw/zinc/12/79/53/563127953.db2.gz SRRRFZBOHFCCKT-UHFFFAOYSA-N 0 3 461.610 4.714 1 0 JJAFHN Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000036411228 563129972 /nfs/dbraw/zinc/12/99/72/563129972.db2.gz WHGLFZPJAYDODK-WMZHIEFXSA-N 0 3 473.568 4.960 1 0 JJAFHN CN(c1nc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2[nH]1)C1CCN(C)CC1 ZINC000040428810 563143141 /nfs/dbraw/zinc/14/31/41/563143141.db2.gz SVPGKIAPCUEBCL-UHFFFAOYSA-N 0 3 459.516 4.683 1 0 JJAFHN CN(C)C(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040937445 563158303 /nfs/dbraw/zinc/15/83/03/563158303.db2.gz HSYWSOJIUADOFJ-HXUWFJFHSA-N 0 3 467.560 4.939 1 0 JJAFHN O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc54)CC3)cc2N1 ZINC000040937693 563158397 /nfs/dbraw/zinc/15/83/97/563158397.db2.gz ZSANFFXRVWPAJC-UHFFFAOYSA-N 0 3 464.569 4.597 1 0 JJAFHN Oc1ccc2c3c1O[C@H]1c4c(c5cc(Cl)cc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000042879056 563163197 /nfs/dbraw/zinc/16/31/97/563163197.db2.gz WDRUPNAZTNJJDO-KZNIJNHCSA-N 0 3 489.015 4.646 1 0 JJAFHN COc1cccc(CNC(=O)c2ccnc(-c3ccc(CNCCOc4ccccc4)cc3)c2)c1 ZINC000045166859 563172889 /nfs/dbraw/zinc/17/28/89/563172889.db2.gz BBKDPXRWMRKVFZ-UHFFFAOYSA-N 0 3 467.569 4.856 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)c1 ZINC000045194675 563177148 /nfs/dbraw/zinc/17/71/48/563177148.db2.gz NLIAYKZBCGQCBO-IBGZPJMESA-N 0 3 471.580 4.858 1 0 JJAFHN CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000045195475 563177612 /nfs/dbraw/zinc/17/76/12/563177612.db2.gz QSGLRAJSZHCDFP-OAQYLSRUSA-N 0 3 497.583 4.891 1 0 JJAFHN 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NKTMNGMXYFVHFC-UHFFFAOYSA-N 0 3 458.528 4.753 1 0 JJAFHN CC(C)C[C@H](N)C(=O)N1C[C@@H](C[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21 ZINC000036310739 563125694 /nfs/dbraw/zinc/12/56/94/563125694.db2.gz VEUPHLKEORACBD-LJGDZFJRSA-N 0 3 480.612 4.739 1 0 JJAFHN NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324346 563125870 /nfs/dbraw/zinc/12/58/70/563125870.db2.gz FIYPEZLIXJZQOT-HBFSDRIKSA-N 0 3 460.418 4.631 1 0 JJAFHN NC(=O)CNC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000036324342 563125912 /nfs/dbraw/zinc/12/59/12/563125912.db2.gz CRYGFTHBEMRCNH-LRQRDZAKSA-N 0 3 474.445 4.878 1 0 JJAFHN CCOC(=O)[C@](CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C ZINC000040394776 563138877 /nfs/dbraw/zinc/13/88/77/563138877.db2.gz CCHUQLRQUPQZBE-NDEPHWFRSA-N 0 3 452.639 4.750 1 0 JJAFHN O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)C[C@H]1CN1CCCC1 ZINC000040424279 563142756 /nfs/dbraw/zinc/14/27/56/563142756.db2.gz IJYOWWPKHSRVLX-JOCHJYFZSA-N 0 3 454.039 4.910 1 0 JJAFHN O[C@H](COc1cccc2ncccc21)CN1CCN(C2c3ccccc3[C@@H]3C[C@H]3c3ccccc32)CC1 ZINC000040454881 563144018 /nfs/dbraw/zinc/14/40/18/563144018.db2.gz OBNAQKJYNBZASY-ZRKWFTTGSA-N 0 3 491.635 4.966 1 0 JJAFHN c1ccc2c(c1)c1c(n2CCc2nnn(CCN3CCCCC3)n2)-c2ccccc2SCC1 ZINC000040938323 563158517 /nfs/dbraw/zinc/15/85/17/563158517.db2.gz BSSSNNQYIRTNIE-UHFFFAOYSA-N 0 3 458.635 4.672 1 0 JJAFHN O=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043017063 563164644 /nfs/dbraw/zinc/16/46/44/563164644.db2.gz LDJORPVZQXTWCA-HHHXNRCGSA-N 0 3 489.566 4.671 1 0 JJAFHN C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(CNC(C)(C)CO)cc1Cl ZINC000043024064 563165345 /nfs/dbraw/zinc/16/53/45/563165345.db2.gz RQZOGSGNDJUFMB-OAHLLOKOSA-N 0 3 499.036 4.816 1 0 JJAFHN Cc1cnc2nc1-c1ccnc(c1)OCC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2 ZINC000043201479 563168583 /nfs/dbraw/zinc/16/85/83/563168583.db2.gz DWMYQJBUFRLTQG-GORDUTHDSA-N 0 3 487.604 4.921 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045167640 563173301 /nfs/dbraw/zinc/17/33/01/563173301.db2.gz AQPBSBXSCQWZLE-HXUWFJFHSA-N 0 3 453.590 4.719 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045167638 563173357 /nfs/dbraw/zinc/17/33/57/563173357.db2.gz AQPBSBXSCQWZLE-FQEVSTJZSA-N 0 3 453.590 4.719 1 0 JJAFHN COc1ccc(CN2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl ZINC000045194781 563177252 /nfs/dbraw/zinc/17/72/52/563177252.db2.gz HSDQGCQDDMYHRS-HXUWFJFHSA-N 0 3 466.969 4.534 1 0 JJAFHN COc1cc2c(c(CNCCCNc3cc(=O)c4ccccc4[nH]3)c1)N(C(=O)OC(C)(C)C)C[C@H]2C ZINC000045228029 563180349 /nfs/dbraw/zinc/18/03/49/563180349.db2.gz VOJSMALPGFTGOT-GOSISDBHSA-N 0 3 492.620 4.987 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045229234 563180672 /nfs/dbraw/zinc/18/06/72/563180672.db2.gz SNCYMROYHMKNFS-LJQANCHMSA-N 0 3 471.580 4.858 1 0 JJAFHN O=C(c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1)N1CCCC[C@@H]1CN1CC[C@H](O)C1 ZINC000045229972 563181065 /nfs/dbraw/zinc/18/10/65/563181065.db2.gz TTZSQLGGZAEPDK-FTJBHMTQSA-N 0 3 480.612 4.958 1 0 JJAFHN CC1(C)CN2C(=N)N[C@@](c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1 ZINC000045254026 563182370 /nfs/dbraw/zinc/18/23/70/563182370.db2.gz TVENQKPJIUJCEH-DEOSSOPVSA-N 0 3 483.469 4.851 1 0 JJAFHN CCCCCN1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000045324881 563189216 /nfs/dbraw/zinc/18/92/16/563189216.db2.gz GGJRPEPEPYWKFI-NRFANRHFSA-N 0 3 497.583 4.891 1 0 JJAFHN O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000045506581 563196494 /nfs/dbraw/zinc/19/64/94/563196494.db2.gz MKHSUBPUHSIMQZ-UHFFFAOYSA-N 0 3 495.549 4.808 1 0 in-vitro JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4cccc5cc(F)cnc54)CC3)CC2)c1 ZINC000049088477 563201710 /nfs/dbraw/zinc/20/17/10/563201710.db2.gz SZQKRDXJVBFLPC-UHFFFAOYSA-N 0 3 471.580 4.722 1 0 JJAFHN CCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 ZINC000061921160 563210914 /nfs/dbraw/zinc/21/09/14/563210914.db2.gz GXNHOKCOSSBTCW-JYFHCDHNSA-N 0 3 485.584 4.780 3 0 JJAFHN CCOC(=O)c1cccc(C2=C(CNC(=O)c3nccs3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 ZINC000061921153 563210950 /nfs/dbraw/zinc/21/09/50/563210950.db2.gz NIHWGBDTUNCMLZ-WIOPSUGQSA-N 0 3 487.625 4.940 3 0 JJAFHN CC(=O)O[C@H]1C[C@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C ZINC000118936872 571845060 /nfs/dbraw/zinc/84/50/60/571845060.db2.gz HQJSCXYJQVACQR-GPKCJUJCSA-N 0 3 473.698 4.908 1 0 endogenous,in-man JJAFHN Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3ccccc32)cn1 ZINC000000838559 562919294 /nfs/dbraw/zinc/91/92/94/562919294.db2.gz ZYEZQNYEPMBWQN-UHFFFAOYSA-N 0 3 497.574 4.853 1 0 JJAFHN c1ccc(N2CCN(CCCN3CCc4c5ccccc5[nH]c4[C@H]3c3cccnc3)CC2)cc1 ZINC000001622991 562921658 /nfs/dbraw/zinc/92/16/58/562921658.db2.gz DBYIMKGTQOEJFO-GDLZYMKVSA-N 0 3 451.618 4.723 1 0 JJAFHN COCCN1CCC(Nc2ccc3c(c2)/C(=C(/c2nc4ccccc4[nH]2)c2ccccc2)C(=O)N3)CC1 ZINC000003820438 562929256 /nfs/dbraw/zinc/92/92/56/562929256.db2.gz RWHCDDJSGYJEHN-DQSJHHFOSA-N 0 3 493.611 4.997 1 0 JJAFHN COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCC(C)CC1 ZINC000003987600 562931581 /nfs/dbraw/zinc/93/15/81/562931581.db2.gz JNLFLPPNFADZFN-UHFFFAOYSA-N 0 3 451.542 4.597 1 0 JJAFHN Oc1ccc2c3c1O[C@H]1c4[nH]c5c(ccc6ccccc56)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000004394340 562933290 /nfs/dbraw/zinc/93/32/90/562933290.db2.gz BMCZHKNULBSZIC-UJLGHMMASA-N 0 3 464.565 4.726 1 0 JJAFHN CC(=O)N(c1ccccc1)C1(c2nnnn2C2CCCCC2)CCN(Cc2ccccc2)CC1 ZINC000005941750 562935955 /nfs/dbraw/zinc/93/59/55/562935955.db2.gz JJAIFNATPYBRAI-UHFFFAOYSA-N 0 3 458.610 4.723 1 0 JJAFHN CC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000013448517 562964460 /nfs/dbraw/zinc/96/44/60/562964460.db2.gz ZMEQPYVPTDYEEM-UHFFFAOYSA-N 0 3 465.613 4.976 1 0 JJAFHN COc1ccccc1N1CCN(C2C[C@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@@H]3C2)CC1 ZINC000013526156 562971521 /nfs/dbraw/zinc/97/15/21/562971521.db2.gz IQWDNJHMRMQNHR-BINWOUKTSA-N 0 3 469.629 4.958 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586510 562976634 /nfs/dbraw/zinc/97/66/34/562976634.db2.gz ALCLLRWUTXXWDO-XMMPIXPASA-N 0 3 465.638 4.580 1 0 JJAFHN COc1ccc(OC)c(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 ZINC000013586549 562976681 /nfs/dbraw/zinc/97/66/81/562976681.db2.gz HBXLJWDMQIUMDH-RUZDIDTESA-N 0 3 465.638 4.580 1 0 JJAFHN COc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643473 562980481 /nfs/dbraw/zinc/98/04/81/562980481.db2.gz GWDRNDFJJHXBAV-UHFFFAOYSA-N 0 3 486.399 4.981 1 0 JJAFHN CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)C)c3ccccc32)cc1 ZINC000013758049 562988939 /nfs/dbraw/zinc/98/89/39/562988939.db2.gz GSXPIBHUQALRBD-RUZDIDTESA-N 0 3 470.573 4.941 1 0 JJAFHN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2COc2ccccc21 ZINC000013820492 562997355 /nfs/dbraw/zinc/99/73/55/562997355.db2.gz WFBRTRANZRRTAH-MUUNZHRXSA-N 0 3 459.565 4.526 1 0 JJAFHN COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(Cl)cc1 ZINC000013827439 562998625 /nfs/dbraw/zinc/99/86/25/562998625.db2.gz OSXNNMPZCYFPLQ-DNQXCXABSA-N 0 3 455.938 4.907 1 0 JJAFHN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(CN(C)C)c4c3)c(Cl)c2)CC1 ZINC000013862556 563002982 /nfs/dbraw/zinc/00/29/82/563002982.db2.gz FLEDTAVZFHUYSW-WEVVVXLNSA-N 0 3 497.064 4.738 1 0 JJAFHN O[C@@H](CNCc1ccccc1OCc1ccccc1)c1cccc(I)c1 ZINC000014966790 563009345 /nfs/dbraw/zinc/00/93/45/563009345.db2.gz IFXGTDNEENMFTO-NRFANRHFSA-N 0 3 459.327 4.693 1 0 JJAFHN CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000014976014 563010332 /nfs/dbraw/zinc/01/03/32/563010332.db2.gz DFLMNRNLACOXKM-RUZDIDTESA-N 0 3 462.638 4.521 1 0 JJAFHN FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CN[C@H]4C[C@H]4c4ccccc4)n3)nn21 ZINC000026499691 563029069 /nfs/dbraw/zinc/02/90/69/563029069.db2.gz IVYSDYCKRHRTJP-VXKWHMMOSA-N 0 3 490.489 4.916 1 0 JJAFHN CC[C@]12CCCN3C[C@H](OC(=O)c4ccccc4)[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027200438 563041405 /nfs/dbraw/zinc/04/14/05/563041405.db2.gz AYKWNXNCDKKHTE-WNRIYMGBSA-N 0 3 493.003 4.665 1 0 JJAFHN Cc1cccc([C@@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1 ZINC000027650111 563048513 /nfs/dbraw/zinc/04/85/13/563048513.db2.gz MCNPRCGENGYWJW-AJJDXVGUSA-N 0 3 468.645 4.707 1 0 JJAFHN Cc1c(Br)cccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 ZINC000027725666 563050458 /nfs/dbraw/zinc/05/04/58/563050458.db2.gz ARJMLCMQALAOFV-UHFFFAOYSA-N 0 3 472.427 4.623 1 0 JJAFHN COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735548 563050895 /nfs/dbraw/zinc/05/08/95/563050895.db2.gz CZUNSFMGZFHOTR-PMACEKPBSA-N 0 3 483.417 4.675 1 0 JJAFHN COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)COc1ccc(Cl)c(Cl)c1 ZINC000027855541 563051966 /nfs/dbraw/zinc/05/19/66/563051966.db2.gz BHQPELLILYFETK-URXFXBBRSA-N 0 3 463.405 4.991 1 0 JJAFHN CCNC(=O)c1ccc(C(c2cccc(NC(C)=O)c2)=C2C[C@H]3CC[C@@H](C2)N3Cc2cnc[nH]2)cc1 ZINC000028456128 563064077 /nfs/dbraw/zinc/06/40/77/563064077.db2.gz WVBJPZMHENFGRA-MKPDMIMOSA-N 0 3 483.616 4.747 1 0 JJAFHN COc1ccccc1C(=O)Nc1ccccc1NC(=O)OCC1CCN(c2ccncc2)CC1 ZINC000028522362 563066549 /nfs/dbraw/zinc/06/65/49/563066549.db2.gz VAUHXNFIXGXZDW-UHFFFAOYSA-N 0 3 460.534 4.808 1 0 JJAFHN NC(=O)C1CCN(CCn2ncc3cc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)CC1 ZINC000028525166 563067431 /nfs/dbraw/zinc/06/74/31/563067431.db2.gz KIOITPZEEHNURK-UHFFFAOYSA-N 0 3 498.587 4.670 1 0 JJAFHN Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)c4[nH]nc(N)c43)cc2)c1 ZINC000028604310 563071527 /nfs/dbraw/zinc/07/15/27/563071527.db2.gz ZWLPFMJOMZEBOD-UHFFFAOYSA-N 0 3 469.593 4.512 1 0 JJAFHN CN1CCN([C@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646183 563073303 /nfs/dbraw/zinc/07/33/03/563073303.db2.gz PPOPMJMQVHENPH-WJOKGBTCSA-N 0 3 470.705 4.769 1 0 JJAFHN COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818127 563080061 /nfs/dbraw/zinc/08/00/61/563080061.db2.gz JVDZRGDMEHJMLV-NDEPHWFRSA-N 0 3 487.644 4.569 1 0 JJAFHN CN1CCN(Cc2ccc(-c3oc4ncnc(NC[C@@H]5CCCO5)c4c3-c3ccccc3)cc2)CC1 ZINC000028879204 563084653 /nfs/dbraw/zinc/08/46/53/563084653.db2.gz IYUXAJHPXXWFQO-DEOSSOPVSA-N 0 3 483.616 4.895 1 0 JJAFHN C[C@@H]([C@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952116 563087403 /nfs/dbraw/zinc/08/74/03/563087403.db2.gz PYYPZMAUJKZZBD-LGGPFLRQSA-N 0 3 486.612 4.556 1 0 JJAFHN C[C@H]([C@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952118 563087407 /nfs/dbraw/zinc/08/74/07/563087407.db2.gz PYYPZMAUJKZZBD-PBBNMVCDSA-N 0 3 486.612 4.556 1 0 JJAFHN CC(C)(C)OC(=O)N[C@@H](CN[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O)Cc1ccccc1 ZINC000028952686 563087636 /nfs/dbraw/zinc/08/76/36/563087636.db2.gz RRGBUCHXXDEITC-NHCUHLMSSA-N 0 3 491.554 4.622 1 0 JJAFHN CN(C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)NC(C)(C)C)n1 ZINC000028963779 563089216 /nfs/dbraw/zinc/08/92/16/563089216.db2.gz ABEIXLKRILHYRC-UHFFFAOYSA-N 0 3 461.545 4.579 1 0 JJAFHN C[C@H]1C[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125364 563094699 /nfs/dbraw/zinc/09/46/99/563094699.db2.gz MMWTVPRHOYOBHN-PXNSSMCTSA-N 0 3 483.461 4.519 1 0 JJAFHN CC(C)(C)c1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1 ZINC000029125682 563094937 /nfs/dbraw/zinc/09/49/37/563094937.db2.gz RQTRKHHFNBAKTR-UHFFFAOYSA-N 0 3 491.097 4.774 1 0 JJAFHN O=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2 ZINC000029484346 563105503 /nfs/dbraw/zinc/10/55/03/563105503.db2.gz CYWWKZIFXRGVMR-UHFFFAOYSA-N 0 3 476.571 4.922 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)c3)C2)n1C ZINC000034481396 563113736 /nfs/dbraw/zinc/11/37/36/563113736.db2.gz MLHRKLZCJRKSHO-UTKZUKDTSA-N 0 3 463.529 4.553 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C ZINC000034587425 563113857 /nfs/dbraw/zinc/11/38/57/563113857.db2.gz BYFBIHGWAJPFIB-YCRPNKLZSA-N 0 3 481.519 4.692 1 0 JJAFHN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCC1)c1ccccc1 ZINC000034804166 563116450 /nfs/dbraw/zinc/11/64/50/563116450.db2.gz ILRUSZMEABXELI-FQEVSTJZSA-N 0 3 473.461 4.767 1 0 JJAFHN O=c1ccn(CCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035833275 563120598 /nfs/dbraw/zinc/12/05/98/563120598.db2.gz VSXSPOQXSWUNCD-UHFFFAOYSA-N 0 3 453.586 4.679 1 0 JJAFHN COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@H](N(C)C)C4)nc2)c3=O)c(OC)c1 ZINC000036351544 563126997 /nfs/dbraw/zinc/12/69/97/563126997.db2.gz GKPJZNHYWYKZSB-FQEVSTJZSA-N 0 3 471.557 4.680 1 0 JJAFHN CN1CCC(NC(=O)c2cccc(Nc3cc(Nc4cccc(Br)c4)ncn3)c2)CC1 ZINC000039301348 563136644 /nfs/dbraw/zinc/13/66/44/563136644.db2.gz DEHZTYPWDZBYNC-UHFFFAOYSA-N 0 3 481.398 4.550 1 0 JJAFHN COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000040403723 563139783 /nfs/dbraw/zinc/13/97/83/563139783.db2.gz CNRASBPTPOATLU-CTZUUEIXSA-N 0 3 482.624 4.685 1 0 JJAFHN COc1ccccc1N1CCN(CCCCOc2ccc([C@H]3CN4C=CSC4=N3)cc2)CC1 ZINC000040872750 563151506 /nfs/dbraw/zinc/15/15/06/563151506.db2.gz PTUNPPZTSHFJHC-HSZRJFAPSA-N 0 3 464.635 4.607 1 0 JJAFHN COCCCN(Cc1ccccc1-c1ccc(CN2CCN(C)CC2)cc1)C(=O)Cc1ccccc1 ZINC000040901048 563154742 /nfs/dbraw/zinc/15/47/42/563154742.db2.gz OHQXAECFYLQFIR-UHFFFAOYSA-N 0 3 485.672 4.709 1 0 JJAFHN CC(C)(C)OC(=O)N[C@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1 ZINC000040915515 563155477 /nfs/dbraw/zinc/15/54/77/563155477.db2.gz UYYADWCAQONHOS-MRXNPFEDSA-N 0 3 491.419 4.930 1 0 JJAFHN CCNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040939589 563158772 /nfs/dbraw/zinc/15/87/72/563158772.db2.gz QBSITFVJIIPBDQ-HXUWFJFHSA-N 0 3 467.560 4.987 1 0 in-vitro JJAFHN COC(=O)C1CCN(CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040975424 563161994 /nfs/dbraw/zinc/16/19/94/563161994.db2.gz RMQURPVWFQWESL-UHFFFAOYSA-N 0 3 488.563 4.881 1 0 JJAFHN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(Cc6ccccc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000042889265 563163467 /nfs/dbraw/zinc/16/34/67/563163467.db2.gz IQUUUIAZJSGZKO-WQXPEFPKSA-N 0 3 466.710 4.547 1 0 JJAFHN Cc1cccc(C)c1OC[C@@H](O)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043060658 563165744 /nfs/dbraw/zinc/16/57/44/563165744.db2.gz NFPOOECEWLXAAQ-SFHVURJKSA-N 0 3 457.920 4.699 1 0 JJAFHN Cn1nc(-c2ccc(CN[C@@H]3CCc4ccc(O)cc43)cc2)c2cnc(NC3CCCC3)nc21 ZINC000045168358 563173629 /nfs/dbraw/zinc/17/36/29/563173629.db2.gz JWRDBYNHFBCRDF-XMMPIXPASA-N 0 3 454.578 4.868 1 0 JJAFHN CCOc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045189498 563175179 /nfs/dbraw/zinc/17/51/79/563175179.db2.gz ACOITCISEHYNEA-UHFFFAOYSA-N 0 3 459.590 4.751 1 0 JJAFHN O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cc(F)cc(F)c1 ZINC000045193298 563176674 /nfs/dbraw/zinc/17/66/74/563176674.db2.gz IBNRYRZHCBFSCY-UHFFFAOYSA-N 0 3 451.517 4.631 1 0 JJAFHN CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1C[C@@H](C)N(C)C[C@@H]1C ZINC000045193673 563176773 /nfs/dbraw/zinc/17/67/73/563176773.db2.gz PCBUCYJGAZFAEG-ZSYDWCBBSA-N 0 3 479.452 4.549 1 0 JJAFHN COc1ccc(CN2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)cc1Cl ZINC000045194784 563177312 /nfs/dbraw/zinc/17/73/12/563177312.db2.gz HSDQGCQDDMYHRS-FQEVSTJZSA-N 0 3 466.969 4.534 1 0 JJAFHN O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045202514 563178692 /nfs/dbraw/zinc/17/86/92/563178692.db2.gz RJBZFUVXLROVEV-UHFFFAOYSA-N 0 3 464.009 4.684 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 ZINC000045210964 563179471 /nfs/dbraw/zinc/17/94/71/563179471.db2.gz ZAOCKMYTBVSBCS-IBGZPJMESA-N 0 3 471.580 4.858 1 0 JJAFHN Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 ZINC000045229165 563180674 /nfs/dbraw/zinc/18/06/74/563180674.db2.gz SFMNHNJKEFGTIT-RXVVDRJESA-N 0 3 467.021 4.674 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045230715 563181241 /nfs/dbraw/zinc/18/12/41/563181241.db2.gz UCFOPVZKMXSJCA-HXUWFJFHSA-N 0 3 453.590 4.719 1 0 JJAFHN C[C@](O)(c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045260381 563183200 /nfs/dbraw/zinc/18/32/00/563183200.db2.gz FZEMPTLYQJKICO-VWLOTQADSA-N 0 3 454.492 4.776 1 0 JJAFHN c1cc2ccc(-c3nc4c(cnn4C4CCN(Cc5ccccc5)CC4)c(N4CCOCC4)n3)cc2[nH]1 ZINC000045287136 563184124 /nfs/dbraw/zinc/18/41/24/563184124.db2.gz GCTIWFHZCUZAKE-UHFFFAOYSA-N 0 3 493.615 4.648 1 0 JJAFHN c1cc2cccc(-c3nc4c(cnn4C4CCN(Cc5ccccc5)CC4)c(N4CCOCC4)n3)c2[nH]1 ZINC000045317869 563187645 /nfs/dbraw/zinc/18/76/45/563187645.db2.gz PVAUGYXKAQYNAV-UHFFFAOYSA-N 0 3 493.615 4.648 1 0 JJAFHN O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1 ZINC000045318879 563187851 /nfs/dbraw/zinc/18/78/51/563187851.db2.gz ZQYTURKIACTXPU-UHFFFAOYSA-N 0 3 465.491 4.837 1 0 JJAFHN Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)s3)nc21 ZINC000045334878 563189751 /nfs/dbraw/zinc/18/97/51/563189751.db2.gz PKAYYGYPMRLYON-UHFFFAOYSA-N 0 3 470.602 4.520 1 0 JJAFHN CN(C)CCOC(=O)NC[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000049034745 563198541 /nfs/dbraw/zinc/19/85/41/563198541.db2.gz DCGYVRVLSXNNQA-FUKQBSRTSA-N 0 3 477.527 4.996 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C ZINC000049785853 563203855 /nfs/dbraw/zinc/20/38/55/563203855.db2.gz VLGWIPCXNBQWLT-BTYIYWSLSA-N 0 3 481.519 4.692 1 0 JJAFHN COc1ccc(NC(=O)NC2CCC(N3CCN(c4ccccc4OC(C)C)CC3)CC2)c(OC)c1 ZINC000053021603 563204968 /nfs/dbraw/zinc/20/49/68/563204968.db2.gz HZACYYQCKLSFDB-UHFFFAOYSA-N 0 3 496.652 4.746 1 0 JJAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000058635381 563208501 /nfs/dbraw/zinc/20/85/01/563208501.db2.gz GFAFVTUFNWNKLJ-PKTZIBPZSA-N 0 3 477.026 4.802 1 0 JJAFHN CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 ZINC000061904046 563210169 /nfs/dbraw/zinc/21/01/69/563210169.db2.gz BVPSMMMTTVADTG-UHFFFAOYSA-N 0 3 493.970 4.711 3 0 JJAFHN CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1 ZINC000061908482 563210753 /nfs/dbraw/zinc/21/07/53/563210753.db2.gz RZOHPABQGJVBAL-UHFFFAOYSA-N 0 3 495.505 4.547 3 0 JJAFHN O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000006013376 560204283 /nfs/dbraw/zinc/20/42/83/560204283.db2.gz QEGMGDYIJDZJCI-NRFANRHFSA-N 0 3 488.053 4.908 1 0 in-vitro JJAFHN O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000000587497 562918078 /nfs/dbraw/zinc/91/80/78/562918078.db2.gz AEXVRZSWDPHQBS-UHFFFAOYSA-N 0 3 463.578 4.924 1 0 JJAFHN COc1cc(N2C(=O)c3ccc(Nc4ccccc4)cc3C2=O)ccc1OCCN1CCCC1 ZINC000003815929 562928881 /nfs/dbraw/zinc/92/88/81/562928881.db2.gz VLXYEPPEMAMNJR-UHFFFAOYSA-N 0 3 457.530 4.714 1 0 JJAFHN CC(C)c1ccccc1OC[C@@H](O)CN(C[C@@H](O)COc1cccc2ccccc21)C(C)C ZINC000012631554 562960749 /nfs/dbraw/zinc/96/07/49/562960749.db2.gz MMRZDJRHCVDJCD-BJKOFHAPSA-N 0 3 451.607 4.853 3 0 JJAFHN Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc(N)cc5)cc4)c31)NC2=N ZINC000013450240 562964657 /nfs/dbraw/zinc/96/46/57/562964657.db2.gz MYNQFJXPTUTPBJ-UHFFFAOYSA-N 0 3 456.571 4.550 1 0 JJAFHN COc1ccc([C@@H]2Cc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450891 562964725 /nfs/dbraw/zinc/96/47/25/562964725.db2.gz BRRRJUVSUHPMLV-XTEPFMGCSA-N 0 3 488.584 4.654 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475453 562966995 /nfs/dbraw/zinc/96/69/95/562966995.db2.gz XWGALKWUNRLJBC-UHFFFAOYSA-N 0 3 485.632 4.578 1 0 JJAFHN COc1ccccc1N1CCN(C2C[C@@H]3CC(NC(=O)c4ccc5ccccc5c4)C[C@H]3C2)CC1 ZINC000013526160 562971504 /nfs/dbraw/zinc/97/15/04/562971504.db2.gz IQWDNJHMRMQNHR-SJWXKMTISA-N 0 3 469.629 4.958 1 0 JJAFHN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2OC[C@@H]2CCCC[C@H]21 ZINC000013820113 562997410 /nfs/dbraw/zinc/99/74/10/562997410.db2.gz OCQBYJPFXKAKRC-FFCVWOAGSA-N 0 3 465.613 4.784 1 0 JJAFHN CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1 ZINC000014949005 563006991 /nfs/dbraw/zinc/00/69/91/563006991.db2.gz DIBSNMAGIMNXLS-QGZVFWFLSA-N 0 3 459.587 4.655 1 0 JJAFHN O[C@@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019362566 563014806 /nfs/dbraw/zinc/01/48/06/563014806.db2.gz JLRAWBWOQSHDSR-SVEHJYQDSA-N 0 3 492.610 4.984 1 0 JJAFHN O[C@H](CNc1ccccc1)CN1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926440 563017652 /nfs/dbraw/zinc/01/76/52/563017652.db2.gz NJFCKKCVEJMXRS-HHHXNRCGSA-N 0 3 465.588 4.577 1 0 JJAFHN c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1 ZINC000022938660 563019160 /nfs/dbraw/zinc/01/91/60/563019160.db2.gz JZFUGVVDFKRRDX-UHFFFAOYSA-N 0 3 454.618 4.919 1 0 JJAFHN O=C(CCCN1CCN(Cc2ccccc2)CC1)NC1c2ccccc2C=Cc2ccccc21 ZINC000022940102 563019585 /nfs/dbraw/zinc/01/95/85/563019585.db2.gz NCSXQZRMVVURCU-UHFFFAOYSA-N 0 3 451.614 4.974 1 0 JJAFHN Oc1ccc(NC[C@@H](O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941112 563019856 /nfs/dbraw/zinc/01/98/56/563019856.db2.gz LTNVVBFFQDNXMQ-MUUNZHRXSA-N 0 3 495.614 4.673 1 0 JJAFHN COc1ccc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(OC)c1OC ZINC000023338297 563020091 /nfs/dbraw/zinc/02/00/91/563020091.db2.gz RZJRFUOSHPUIEX-IBGZPJMESA-N 0 3 451.542 4.997 1 0 JJAFHN CC(C)N(CC[C@](CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)c1ccccc1 ZINC000026266818 563024886 /nfs/dbraw/zinc/02/48/86/563024886.db2.gz GECUSIZVKHTWBS-MHZLTWQESA-N 0 3 470.057 4.880 1 0 JJAFHN CN(C[C@H](CCN1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000026645792 563031794 /nfs/dbraw/zinc/03/17/94/563031794.db2.gz HSCOVCSSXNUUHY-SANMLTNESA-N 0 3 463.647 4.756 1 0 JJAFHN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ncccc2-c2ccccc2)CC1 ZINC000027704871 563049561 /nfs/dbraw/zinc/04/95/61/563049561.db2.gz FUPHESAHOIDKIG-UHFFFAOYSA-N 0 3 464.635 4.659 1 0 JJAFHN CCOC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 ZINC000027733096 563050800 /nfs/dbraw/zinc/05/08/00/563050800.db2.gz SHYABCPNNDLAJJ-NHCUHLMSSA-N 0 3 478.998 4.632 1 0 JJAFHN COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735555 563050899 /nfs/dbraw/zinc/05/08/99/563050899.db2.gz CZUNSFMGZFHOTR-VQTJNVASSA-N 0 3 483.417 4.675 1 0 JJAFHN COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027882440 563052717 /nfs/dbraw/zinc/05/27/17/563052717.db2.gz QISNDVJTZSUJBM-XMMPIXPASA-N 0 3 464.528 4.723 1 0 JJAFHN COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027882434 563052724 /nfs/dbraw/zinc/05/27/24/563052724.db2.gz QISNDVJTZSUJBM-DEOSSOPVSA-N 0 3 464.528 4.723 1 0 JJAFHN N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135668 563057615 /nfs/dbraw/zinc/05/76/15/563057615.db2.gz ROPGIFWSWMTPPO-VXKWHMMOSA-N 0 3 493.991 4.865 1 0 JJAFHN O=c1cc(-c2ccccc2)nc(NCCC[NH2+]Cc2cc(Br)cc(Br)c2)[n-]1 ZINC000028360259 563061704 /nfs/dbraw/zinc/06/17/04/563061704.db2.gz YOLGAFHQHDEUDF-UHFFFAOYSA-N 0 3 492.215 4.554 1 0 JJAFHN COc1ccccc1[C@@H](CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 ZINC000028520671 563066279 /nfs/dbraw/zinc/06/62/79/563066279.db2.gz VOASLAVXWXEXCG-XMMPIXPASA-N 0 3 454.590 4.647 1 0 JJAFHN CN1CCN([C@@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2ccccc2)CC1 ZINC000028646180 563073398 /nfs/dbraw/zinc/07/33/98/563073398.db2.gz PPOPMJMQVHENPH-HKBQPEDESA-N 0 3 470.705 4.769 1 0 JJAFHN NCc1ncc(C2=CC[C@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650299 563073768 /nfs/dbraw/zinc/07/37/68/563073768.db2.gz SJSUVBILNKORMJ-SFHVURJKSA-N 0 3 478.037 4.960 1 0 JJAFHN CC(C)N1CCN([C@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 ZINC000028880831 563084742 /nfs/dbraw/zinc/08/47/42/563084742.db2.gz BEXPSWDCLXOHKK-QHCPKHFHSA-N 0 3 452.986 4.982 1 0 JJAFHN COc1ccc(CN2CCC[C@@H](COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1 ZINC000028960532 563088819 /nfs/dbraw/zinc/08/88/19/563088819.db2.gz CRVCITSXFARUFK-HXUWFJFHSA-N 0 3 470.573 4.628 1 0 JJAFHN O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccn3)sc2c1 ZINC000028967674 563089514 /nfs/dbraw/zinc/08/95/14/563089514.db2.gz SSHIYGABWWRRDO-UHFFFAOYSA-N 0 3 481.581 4.616 1 0 JJAFHN Cc1cccc(Cl)c1S(=O)(=O)N1CCC(C)(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125415 563094709 /nfs/dbraw/zinc/09/47/09/563094709.db2.gz IXOKUEWZNUGLNN-UHFFFAOYSA-N 0 3 497.488 4.829 1 0 JJAFHN COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1 ZINC000029133055 563097467 /nfs/dbraw/zinc/09/74/67/563097467.db2.gz SELXSHINISBLTM-UHFFFAOYSA-N 0 3 487.600 4.639 1 0 JJAFHN COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)nc(NC3CCCCC3)n2)cc1 ZINC000031909619 563109142 /nfs/dbraw/zinc/10/91/42/563109142.db2.gz WOTJIYBLYJDISE-UHFFFAOYSA-N 0 3 478.597 4.866 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4cccc5cccnc54)CC3)CC2)c1 ZINC000035065556 563118713 /nfs/dbraw/zinc/11/87/13/563118713.db2.gz GORYJXZWFPJTLB-UHFFFAOYSA-N 0 3 453.590 4.583 1 0 JJAFHN COc1ccc2c(c1)CC[C@@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 ZINC000035936379 563121397 /nfs/dbraw/zinc/12/13/97/563121397.db2.gz MGAPZDHHWGSFIH-JOCHJYFZSA-N 0 3 489.035 4.517 1 0 JJAFHN O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270583 563125136 /nfs/dbraw/zinc/12/51/36/563125136.db2.gz WWFPLTOOWLSMHH-SANMLTNESA-N 0 3 455.533 4.538 1 0 JJAFHN COc1ccc(Oc2ccc3c(c2)occ(-c2ccc(N4CC[C@@H](N(C)C)C4)nc2)c3=O)cc1 ZINC000036351594 563126947 /nfs/dbraw/zinc/12/69/47/563126947.db2.gz HXUVVLCFTMGZJM-LJQANCHMSA-N 0 3 457.530 4.796 1 0 JJAFHN COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C ZINC000040392620 563138029 /nfs/dbraw/zinc/13/80/29/563138029.db2.gz CUZDBNKFSQWNKG-NFBKMPQASA-N 0 3 481.420 4.717 1 0 JJAFHN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(c6ccccc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040429780 563143442 /nfs/dbraw/zinc/14/34/42/563143442.db2.gz LDFIPGKYVVIFCC-VZCLVPMLSA-N 0 3 452.683 4.552 1 0 JJAFHN CCCCc1nc2ccc([C@H](C)[NH3+])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000040465569 563144207 /nfs/dbraw/zinc/14/42/07/563144207.db2.gz KUOFZRUHQFFTOS-SFHVURJKSA-N 0 3 479.588 4.654 1 0 JJAFHN CCCCc1nc2ccc([C@H](C)[NH3+])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000040465569 563144209 /nfs/dbraw/zinc/14/42/09/563144209.db2.gz KUOFZRUHQFFTOS-SFHVURJKSA-N 0 3 479.588 4.654 1 0 JJAFHN CN1CCN(C[C@@H](c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c2ccccc2)CC1 ZINC000040466883 563144342 /nfs/dbraw/zinc/14/43/42/563144342.db2.gz RESQPLHBENEFJO-RUZDIDTESA-N 0 3 497.046 4.651 1 0 JJAFHN Cc1cccc(C(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1 ZINC000040566946 563145827 /nfs/dbraw/zinc/14/58/27/563145827.db2.gz MXHFOURFFDVPRM-UHFFFAOYSA-N 0 3 497.668 4.695 1 0 JJAFHN Cc1cccc(C(=O)NCc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1 ZINC000040566946 563145828 /nfs/dbraw/zinc/14/58/28/563145828.db2.gz MXHFOURFFDVPRM-UHFFFAOYSA-N 0 3 497.668 4.695 1 0 JJAFHN CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000040566916 563145848 /nfs/dbraw/zinc/14/58/48/563145848.db2.gz QGBDSFBTRVNBKO-GOSISDBHSA-N 0 3 481.868 4.886 1 0 JJAFHN CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000040566915 563145855 /nfs/dbraw/zinc/14/58/55/563145855.db2.gz QGBDSFBTRVNBKO-SFHVURJKSA-N 0 3 481.868 4.886 1 0 JJAFHN CN(C)CCOc1cccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1 ZINC000040933077 563156717 /nfs/dbraw/zinc/15/67/17/563156717.db2.gz LKGLUPJYARHGDQ-UHFFFAOYSA-N 0 3 482.588 4.531 1 0 JJAFHN CN(CC(=O)N1CCN(c2ccc(F)c(F)c2)C[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040979962 563162475 /nfs/dbraw/zinc/16/24/75/563162475.db2.gz XAXAGLADCQNHQG-IBGZPJMESA-N 0 3 497.417 4.521 1 0 JJAFHN O=C(C=C1CCN(C(=O)c2cccc(F)c2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043018041 563164741 /nfs/dbraw/zinc/16/47/41/563164741.db2.gz GEODVCGLPKOYSN-HHHXNRCGSA-N 0 3 489.566 4.671 1 0 JJAFHN O=C(C=C1CCN(C(=O)c2ccccc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043080508 563167092 /nfs/dbraw/zinc/16/70/92/563167092.db2.gz UVLJMOWGODVTHE-HHHXNRCGSA-N 0 3 471.576 4.532 1 0 JJAFHN FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CCNCC4)c3)cc21 ZINC000043176711 563168117 /nfs/dbraw/zinc/16/81/17/563168117.db2.gz AHZCYZMNFBGXAC-UHFFFAOYSA-N 0 3 488.945 4.658 1 0 in-vitro JJAFHN Clc1ccc2c(c1)nccc2NCCN1CCC(NC(c2ccccn2)c2ccccn2)CC1 ZINC000043205092 563168688 /nfs/dbraw/zinc/16/86/88/563168688.db2.gz KQZFELGIBCDJKD-UHFFFAOYSA-N 0 3 473.024 4.934 1 0 JJAFHN Cc1cc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)ccc1OCCN1CCCC1 ZINC000045210250 563179342 /nfs/dbraw/zinc/17/93/42/563179342.db2.gz HMJHZMMIZJQXQZ-NRFANRHFSA-N 0 3 476.448 4.781 1 0 JJAFHN Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 ZINC000045229160 563180717 /nfs/dbraw/zinc/18/07/17/563180717.db2.gz SFMNHNJKEFGTIT-NQIIRXRSSA-N 0 3 467.021 4.674 1 0 JJAFHN CC1(C)[C@@H]2C[C@H]1[C@H](CNc1nc(NCCc3c[nH]cn3)nc(NCc3cc(F)ccc3F)n1)CC2 ZINC000045229432 563180791 /nfs/dbraw/zinc/18/07/91/563180791.db2.gz UNBBWBMCYXKCJT-KNBMTAEXSA-N 0 3 482.583 4.624 1 0 JJAFHN CN(C)Cc1ccc2c(c1)nc(N(C)C)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045259995 563183147 /nfs/dbraw/zinc/18/31/47/563183147.db2.gz HRJOILGQFVXTGQ-UHFFFAOYSA-N 0 3 472.568 4.761 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 ZINC000045323726 563188920 /nfs/dbraw/zinc/18/89/20/563188920.db2.gz VPHRWCKBVFDAAI-IBGZPJMESA-N 0 3 471.580 4.858 1 0 JJAFHN O=S(=O)([N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1ccc(Cl)cc1 ZINC000045338643 563190906 /nfs/dbraw/zinc/19/09/06/563190906.db2.gz BROGTOOKTQMECH-UHFFFAOYSA-N 0 3 462.059 4.634 1 0 JJAFHN COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl ZINC000045353262 563192160 /nfs/dbraw/zinc/19/21/60/563192160.db2.gz VYLVEERKOLDJOU-UHFFFAOYSA-N 0 3 451.954 4.593 1 0 JJAFHN Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN(C)C)cc1 ZINC000049792759 563203939 /nfs/dbraw/zinc/20/39/39/563203939.db2.gz DHXKHAXDIKGJKS-UHFFFAOYSA-N 0 3 477.349 4.886 1 0 JJAFHN CC1(NC(=O)c2cccnc2)CCN(CC[C@H](NC(=O)C2CCCCC2)c2cccc(F)c2)CC1 ZINC000053230172 563205314 /nfs/dbraw/zinc/20/53/14/563205314.db2.gz PEVKJSMXFNSVPK-VWLOTQADSA-N 0 3 480.628 4.633 1 0 JJAFHN c1ccc(Cn2nnnc2[C@@H](c2ccc(Oc3ccccn3)cc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058592833 563208243 /nfs/dbraw/zinc/20/82/43/563208243.db2.gz TWZYVGSVLWFPII-MUUNZHRXSA-N 0 3 495.631 4.558 1 0 JJAFHN CN1CCC[C@H]1/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c32)C1 ZINC000059125343 563208839 /nfs/dbraw/zinc/20/88/39/563208839.db2.gz IHAMQXNCAXXWHB-ZKKXHLJNSA-N 0 3 471.989 4.763 1 0 JJAFHN O=C(N[C@@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCOc2ccccc2)CC1 ZINC000061904650 563210231 /nfs/dbraw/zinc/21/02/31/563210231.db2.gz NKGFKJCRFWTGIV-VWLOTQADSA-N 0 3 464.997 4.517 3 0 JJAFHN Cc1cccnc1[C@@H](NC(=O)C1CCN(CCCOc2ccc(F)cc2)CC1)c1ccccc1 ZINC000061904799 563210251 /nfs/dbraw/zinc/21/02/51/563210251.db2.gz GNXJYFNTDIUCDM-MHZLTWQESA-N 0 3 461.581 4.916 3 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(F)c(C(F)(F)F)c3)C2)n1C ZINC000138490608 581093320 /nfs/dbraw/zinc/09/33/20/581093320.db2.gz BYFBIHGWAJPFIB-VFNWGFHPSA-N 0 3 481.519 4.692 1 0 JJAFHN CC[C@H](C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001641768 562922138 /nfs/dbraw/zinc/92/21/38/562922138.db2.gz JNMJGCYSFIMIPY-NRFANRHFSA-N 0 3 451.586 4.728 1 0 JJAFHN Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000003941910 562930412 /nfs/dbraw/zinc/93/04/12/562930412.db2.gz WRVDUHKCIPYGNZ-FQYQUSJJSA-N 0 3 486.999 4.807 1 0 JJAFHN CC(C)c1ccccc1OC[C@H](O)CN(C[C@@H](O)COc1cccc2ccccc21)C(C)C ZINC000012631551 562960763 /nfs/dbraw/zinc/96/07/63/562960763.db2.gz MMRZDJRHCVDJCD-DNQXCXABSA-N 0 3 451.607 4.853 3 0 JJAFHN COc1ccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013446450 562964226 /nfs/dbraw/zinc/96/42/26/562964226.db2.gz MIEABZLLQOLZQW-OAQYLSRUSA-N 0 3 451.394 4.849 1 0 JJAFHN CC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000013448511 562964436 /nfs/dbraw/zinc/96/44/36/562964436.db2.gz ZQBJFINZRZWLFI-UHFFFAOYSA-N 0 3 451.586 4.586 1 0 JJAFHN CCCN(C)CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450771 562964628 /nfs/dbraw/zinc/96/46/28/562964628.db2.gz ZXQCDCRQPKJQFT-GBXCKJPGSA-N 0 3 492.538 4.660 1 0 JJAFHN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c(-c2ccccc2)cn(Cc2ccccc2)c1[C@@H]3O5 ZINC000013472200 562965791 /nfs/dbraw/zinc/96/57/91/562965791.db2.gz MEJFDGHXWAVSFS-SSHYCOHZSA-N 0 3 490.603 4.828 1 0 JJAFHN CCOc1c(I)cc(C)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487779 562967945 /nfs/dbraw/zinc/96/79/45/562967945.db2.gz PFNJZXRHUMAXKS-UHFFFAOYSA-N 0 3 491.373 4.844 1 0 JJAFHN O=CNc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013488004 562968114 /nfs/dbraw/zinc/96/81/14/562968114.db2.gz JPHKDUYQNMPCRA-UNMCSNQZSA-N 0 3 453.583 4.531 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 ZINC000013531225 562972208 /nfs/dbraw/zinc/97/22/08/562972208.db2.gz WTJYDHGHZDHLQW-UHFFFAOYSA-N 0 3 479.646 4.740 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586527 562976644 /nfs/dbraw/zinc/97/66/44/562976644.db2.gz PMRDKFPBXSXGDW-HSZRJFAPSA-N 0 3 465.638 4.580 1 0 JJAFHN COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(Cl)c1 ZINC000013676638 562983423 /nfs/dbraw/zinc/98/34/23/562983423.db2.gz UTHFWPXVKNBLGT-UHFFFAOYSA-N 0 3 457.954 4.984 1 0 JJAFHN COCn1c2ccccc2n(C2CCN(CC[C@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000013973985 563004843 /nfs/dbraw/zinc/00/48/43/563004843.db2.gz HODPFCFYQOZXPB-SANMLTNESA-N 0 3 481.637 4.855 1 0 JJAFHN O[C@H](CNCc1ccccc1OCc1ccccc1)c1cccc(I)c1 ZINC000014966794 563009321 /nfs/dbraw/zinc/00/93/21/563009321.db2.gz IFXGTDNEENMFTO-OAQYLSRUSA-N 0 3 459.327 4.693 1 0 JJAFHN O[C@H](CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1 ZINC000014966929 563009337 /nfs/dbraw/zinc/00/93/37/563009337.db2.gz IPWNCKFFJZRKSJ-GOSISDBHSA-N 0 3 458.381 4.789 1 0 JJAFHN O[C@@H]1CCCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927576 563017866 /nfs/dbraw/zinc/01/78/66/563017866.db2.gz GSPGDBDJPGSDCB-ZEQKJWHPSA-N 0 3 458.593 4.630 1 0 JJAFHN COc1ccccc1[C@H](CNC(=O)Cc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1 ZINC000022940878 563019738 /nfs/dbraw/zinc/01/97/38/563019738.db2.gz BGJIDILIDBTJSM-VWLOTQADSA-N 0 3 470.057 4.699 1 0 JJAFHN COc1ccccc1[C@@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCN(C2CCCCC2)CC1 ZINC000022940845 563019745 /nfs/dbraw/zinc/01/97/45/563019745.db2.gz HZEOYQIWCRCGNG-HHHXNRCGSA-N 0 3 463.666 4.662 1 0 JJAFHN COc1ccc(OC[C@@H](O)CN2CCC(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 ZINC000026168278 563023082 /nfs/dbraw/zinc/02/30/82/563023082.db2.gz PAKSATPZWZRHMC-VWLOTQADSA-N 0 3 495.019 4.900 1 0 JJAFHN Fc1cccc(CCNCc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)c1 ZINC000026495568 563028682 /nfs/dbraw/zinc/02/86/82/563028682.db2.gz BFLKAUOLVHWXBF-UHFFFAOYSA-N 0 3 496.468 4.742 1 0 JJAFHN CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccccn1)S(=O)(=O)c1ccccc1 ZINC000026640326 563031495 /nfs/dbraw/zinc/03/14/95/563031495.db2.gz SECNGVFFCIPNLI-RUZDIDTESA-N 0 3 463.647 4.756 1 0 JJAFHN O=C(/C=C/c1cncc(F)c1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027656722 563049236 /nfs/dbraw/zinc/04/92/36/563049236.db2.gz JCNMFOILUYLFQB-BUHFOSPRSA-N 0 3 472.608 4.538 1 0 JJAFHN C=C1N=C(C)C(C(=O)OCC)[C@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OCC ZINC000027719211 563050107 /nfs/dbraw/zinc/05/01/07/563050107.db2.gz JHANDRZRQKNDTG-IAMBOQNYSA-N 0 3 452.507 4.675 1 0 JJAFHN C=C1N=C(C)C(C(=O)OC(C)C)[C@@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OC ZINC000027721482 563050265 /nfs/dbraw/zinc/05/02/65/563050265.db2.gz NUZYDTZXIYLOJY-HFEWCJDKSA-N 0 3 452.507 4.673 1 0 JJAFHN C=C1N=C(C)C(C(=O)OCC)[C@H](C2=CCN(C(=O)Oc3ccccc3)C=C2)C1C(=O)OCC ZINC000027724355 563050333 /nfs/dbraw/zinc/05/03/33/563050333.db2.gz YDCNDHISUYVTGI-IAMBOQNYSA-N 0 3 452.507 4.675 1 0 JJAFHN CSc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733130 563050778 /nfs/dbraw/zinc/05/07/78/563050778.db2.gz KAGVYLRPNCLBAQ-RTWAWAEBSA-N 0 3 465.040 4.735 1 0 JJAFHN COc1ccccc1N1CCN(CC[C@@H]2OCC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027741377 563051105 /nfs/dbraw/zinc/05/11/05/563051105.db2.gz OKOJZIOPFJYWFI-QHCPKHFHSA-N 0 3 454.611 4.565 1 0 JJAFHN CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1 ZINC000028130427 563057237 /nfs/dbraw/zinc/05/72/37/563057237.db2.gz ZVLWOQFBOPCPAM-KAYWLYCHSA-N 0 3 471.601 4.950 1 0 JJAFHN CN(C)CCN1c2ccccc2C(c2ccccc2F)=N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000028240600 563058663 /nfs/dbraw/zinc/05/86/63/563058663.db2.gz XKWQQRAELCFIKN-RUZDIDTESA-N 0 3 454.549 4.664 1 0 JJAFHN COc1ccc([C@H](CNC(=O)Nc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028520677 563066207 /nfs/dbraw/zinc/06/62/07/563066207.db2.gz LCWVUDNFAQQNKJ-SANMLTNESA-N 0 3 450.627 4.817 1 0 JJAFHN COc1ccccc1[C@H](CNC(=O)Nc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1 ZINC000028520673 563066231 /nfs/dbraw/zinc/06/62/31/563066231.db2.gz VOASLAVXWXEXCG-DEOSSOPVSA-N 0 3 454.590 4.647 1 0 JJAFHN COc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)cc1F ZINC000028523916 563067086 /nfs/dbraw/zinc/06/70/86/563067086.db2.gz YJZQLUBOHMFZCG-UHFFFAOYSA-N 0 3 478.524 4.947 1 0 JJAFHN Cc1ccc(N2CCN(CCNCc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c(C)c1 ZINC000028641020 563072374 /nfs/dbraw/zinc/07/23/74/563072374.db2.gz SQEFMAJJBYCCFF-UHFFFAOYSA-N 0 3 458.528 4.889 1 0 JJAFHN CN1CCN([C@@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2cccc(F)c2)CC1 ZINC000028646186 563073308 /nfs/dbraw/zinc/07/33/08/563073308.db2.gz ZKAVTUCXDDRHAE-HKBQPEDESA-N 0 3 488.695 4.908 1 0 JJAFHN CN1CCN([C@@H](CN2CCN(CCCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646136 563073373 /nfs/dbraw/zinc/07/33/73/563073373.db2.gz PIVDMSMJLUSDBT-HKBQPEDESA-N 0 3 488.695 4.908 1 0 JJAFHN COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1 ZINC000028818129 563079976 /nfs/dbraw/zinc/07/99/76/563079976.db2.gz JVDZRGDMEHJMLV-MUUNZHRXSA-N 0 3 487.644 4.569 1 0 JJAFHN O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc2c(Cl)c[nH]c2c1 ZINC000028822939 563081444 /nfs/dbraw/zinc/08/14/44/563081444.db2.gz OPBNSJMHMQWJBI-BJKOFHAPSA-N 0 3 474.992 4.803 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCCC(C)(C)C)s1 ZINC000028827397 563083115 /nfs/dbraw/zinc/08/31/15/563083115.db2.gz CMGLQXSBGCUAAB-KXBFYZLASA-N 0 3 480.625 4.974 1 0 JJAFHN CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000028895260 563085607 /nfs/dbraw/zinc/08/56/07/563085607.db2.gz VKSZJKBNEQQXSO-VWLOTQADSA-N 0 3 462.638 4.761 1 0 JJAFHN O=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1 ZINC000029133060 563097568 /nfs/dbraw/zinc/09/75/68/563097568.db2.gz UVYDBEOMZNPYJF-UHFFFAOYSA-N 0 3 457.574 4.631 1 0 JJAFHN CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21 ZINC000033858309 563111130 /nfs/dbraw/zinc/11/11/30/563111130.db2.gz CVDXFPBVOIERBH-JWQCQUIFSA-N 0 3 477.649 4.992 1 0 in-man JJAFHN Cc1c2cc(O)ccc2n(Cc2ccc(OCCN3CCC(O)CC3)cc2)c1-c1ccc(O)cc1 ZINC000033972620 563111439 /nfs/dbraw/zinc/11/14/39/563111439.db2.gz GZGPRSXNTFCESG-UHFFFAOYSA-N 0 3 472.585 4.912 1 0 JJAFHN O=C(N[C@@H](CCN1CCC(c2noc(Cc3ccccc3)n2)CC1)c1ccccc1)C1CCC1 ZINC000034013725 563111675 /nfs/dbraw/zinc/11/16/75/563111675.db2.gz WJRHWKLKYSTKDD-VWLOTQADSA-N 0 3 458.606 4.888 1 0 JJAFHN COc1ccc(C2(c3ccc(OC)cc3)CN(C3CCN(Cc4ccccc4)CC3)C(=O)N2)cc1 ZINC000034802343 563115948 /nfs/dbraw/zinc/11/59/48/563115948.db2.gz SDTXFAOVLONHRG-UHFFFAOYSA-N 0 3 471.601 4.637 1 0 JJAFHN CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000035833483 563120560 /nfs/dbraw/zinc/12/05/60/563120560.db2.gz ZCGVSDXRFDWUEC-QFIPXVFZSA-N 0 3 457.578 4.823 1 0 JJAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000036216171 563124227 /nfs/dbraw/zinc/12/42/27/563124227.db2.gz WIEPDHSIJOOHOZ-BDYUSTAISA-N 0 3 466.585 4.595 1 0 JJAFHN COc1ccc2c(c1)C[C@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351923 563127179 /nfs/dbraw/zinc/12/71/79/563127179.db2.gz GIMYUPJVFIIFIM-JOCHJYFZSA-N 0 3 489.035 4.517 1 0 JJAFHN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc3ccccc32)c1 ZINC000036476086 563130439 /nfs/dbraw/zinc/13/04/39/563130439.db2.gz FWERGSRDIOZVGI-NTUVXCKYSA-N 0 3 468.619 4.797 1 0 JJAFHN C[C@@H](NC(=O)[C@@H](NCCN(C)C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040565407 563145560 /nfs/dbraw/zinc/14/55/60/563145560.db2.gz BWRWVPVXVMBRHF-KUHUBIRLSA-N 0 3 461.450 4.794 1 0 JJAFHN CCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](CN1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040862132 563150225 /nfs/dbraw/zinc/15/02/25/563150225.db2.gz NSGGYUGNVVGXHF-OAHLLOKOSA-N 0 3 454.498 4.670 1 0 JJAFHN CNC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040943312 563159043 /nfs/dbraw/zinc/15/90/43/563159043.db2.gz XRIBIYDLZXHJGK-IBGZPJMESA-N 0 3 453.533 4.597 1 0 in-vitro JJAFHN O=c1[nH]c2c(cccc2F)n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000042891970 563163666 /nfs/dbraw/zinc/16/36/66/563163666.db2.gz YCXFJNGLJADSBQ-UHFFFAOYSA-N 0 3 476.518 4.789 1 0 JJAFHN O=C(NCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043065913 563166067 /nfs/dbraw/zinc/16/60/67/563166067.db2.gz FBLXDQZBLSCZPR-UHFFFAOYSA-N 0 3 496.537 4.836 1 0 JJAFHN CC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1 ZINC000043130453 563167817 /nfs/dbraw/zinc/16/78/17/563167817.db2.gz KHUSEEHFCIPZMS-UHFFFAOYSA-N 0 3 461.566 4.798 1 0 JJAFHN COc1ccc(NC(=O)N[C@@H]2CCN(CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045189157 563175152 /nfs/dbraw/zinc/17/51/52/563175152.db2.gz DAABLWCJYWKJAG-LJQANCHMSA-N 0 3 484.984 4.570 1 0 JJAFHN O=C(Nc1ccc2c(c1)CCC2)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 ZINC000045189582 563175328 /nfs/dbraw/zinc/17/53/28/563175328.db2.gz BXBBUJFGGXPEEK-UHFFFAOYSA-N 0 3 455.602 4.841 1 0 JJAFHN CC(C)(C[NH2+]Cc1ccc(F)c(F)c1)c1nc(-c2ccnc(N)n2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000045192538 563176366 /nfs/dbraw/zinc/17/63/66/563176366.db2.gz JMOPQDYNTPLODK-UHFFFAOYSA-N 0 3 484.938 4.821 1 0 JJAFHN Cc1cc(-c2ccc(CN3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045301792 563185881 /nfs/dbraw/zinc/18/58/81/563185881.db2.gz SYXYGHIFRDHQHE-UHFFFAOYSA-N 0 3 475.658 4.552 1 0 JJAFHN CN(C)Cc1ccc(CN2CCN(CCOc3ccc(-c4ccc(Cl)cc4)cc3)CC2)o1 ZINC000045302010 563186009 /nfs/dbraw/zinc/18/60/09/563186009.db2.gz RNXQVRFDEIETDH-UHFFFAOYSA-N 0 3 454.014 4.858 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1 ZINC000045302006 563186073 /nfs/dbraw/zinc/18/60/73/563186073.db2.gz XLBVXUNGTCLZSI-GOSISDBHSA-N 0 3 459.619 4.780 1 0 JJAFHN Cc1cc(NC(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)ccc1Br ZINC000045322515 563188566 /nfs/dbraw/zinc/18/85/66/563188566.db2.gz GYWKQILBMIZDJU-UHFFFAOYSA-N 0 3 454.372 4.702 1 0 JJAFHN Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(CNCCN4CCOCC4)n3)ccc21 ZINC000045355482 563192288 /nfs/dbraw/zinc/19/22/88/563192288.db2.gz XQVNWHOZRQBFNV-UHFFFAOYSA-N 0 3 475.618 4.538 1 0 JJAFHN FC(F)(F)c1nc2c(cccc2CCN2CCN(c3cccc4[nH]c(C(F)(F)F)nc43)CC2)[nH]1 ZINC000045495251 563195523 /nfs/dbraw/zinc/19/55/23/563195523.db2.gz OYOVRFUCIGUGGW-UHFFFAOYSA-N 0 3 482.432 4.842 1 0 JJAFHN FC(F)(F)c1nc2cccc(CCN3CCN(c4cccc5[nH]c(C(F)(F)F)nc54)CC3)c2[nH]1 ZINC000045495251 563195525 /nfs/dbraw/zinc/19/55/25/563195525.db2.gz OYOVRFUCIGUGGW-UHFFFAOYSA-N 0 3 482.432 4.842 1 0 JJAFHN FC(F)(F)c1cccc(N2CCN(CCc3cc4nc[nH]c4c(Br)c3)CC2)c1 ZINC000045496341 563195738 /nfs/dbraw/zinc/19/57/38/563195738.db2.gz GQNHHRRYMYSEDV-UHFFFAOYSA-N 0 3 453.306 4.709 1 0 JJAFHN Oc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5Cl)CCCn64)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000045498251 563196232 /nfs/dbraw/zinc/19/62/32/563196232.db2.gz MZEAYWNUDDWHGE-QYHPOFIQSA-N 0 3 489.015 4.646 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cccc(C(F)(F)F)c3F)C2)n1C ZINC000049031549 563197865 /nfs/dbraw/zinc/19/78/65/563197865.db2.gz IHDSWPOLCNCESB-QKKBWIMNSA-N 0 3 481.519 4.692 1 0 JJAFHN Cc1cccnc1[C@@H](NC(=O)C1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000061907482 563210647 /nfs/dbraw/zinc/21/06/47/563210647.db2.gz GDJOHCJMNGXEIL-SANMLTNESA-N 0 3 465.544 4.665 3 0 JJAFHN CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000004098010 560195225 /nfs/dbraw/zinc/19/52/25/560195225.db2.gz RVJBPTBCDSPZDC-CEXJFXJFSA-N 0 3 480.605 4.504 1 0 biogenic,in-vitro JJAFHN CCOC(=O)COc1c(Br)cc(Br)cc1CN(C)C1CCCCC1 ZINC000000538132 562918018 /nfs/dbraw/zinc/91/80/18/562918018.db2.gz RMBSXTDJPPLMFP-UHFFFAOYSA-N 0 3 463.210 4.918 1 0 in-man JJAFHN Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1 ZINC000000922101 562919463 /nfs/dbraw/zinc/91/94/63/562919463.db2.gz PLBSRBWBXBTGAA-UHFFFAOYSA-N 0 3 463.651 4.702 1 0 JJAFHN COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2SC(C)=O)cc1 ZINC000003784693 562927885 /nfs/dbraw/zinc/92/78/85/562927885.db2.gz DXXOSEVEVUWTFG-RBBKRZOGSA-N 0 3 480.552 4.597 1 0 JJAFHN COc1ccc(N2CC[C@@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl ZINC000003987182 562931577 /nfs/dbraw/zinc/93/15/77/562931577.db2.gz GYUCHOAOLXQDQY-FQEVSTJZSA-N 0 3 458.986 4.742 1 0 JJAFHN O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 ZINC000013452471 562964815 /nfs/dbraw/zinc/96/48/15/562964815.db2.gz WYZQZAVJYFIRQK-UHFFFAOYSA-N 0 3 474.502 4.993 1 0 JJAFHN CCN(CC)CCN1c2cccc(Br)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471133 562965480 /nfs/dbraw/zinc/96/54/80/562965480.db2.gz LUHZBXZMFRLZLL-XMMPIXPASA-N 0 3 453.380 4.527 1 0 JJAFHN CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2cccc(Br)c21 ZINC000013471144 562965485 /nfs/dbraw/zinc/96/54/85/562965485.db2.gz VAQXBWKZPWFGHX-XMMPIXPASA-N 0 3 453.380 4.527 1 0 JJAFHN Nc1c(Br)cc(Br)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487767 562967899 /nfs/dbraw/zinc/96/78/99/562967899.db2.gz ADTALONONYMGSZ-UHFFFAOYSA-N 0 3 480.204 4.639 1 0 JJAFHN CC(C)N(CCN1CCC(c2noc3cc(F)ccc32)CC1)C(=O)c1noc2ccccc21 ZINC000013737883 562986371 /nfs/dbraw/zinc/98/63/71/562986371.db2.gz HEAHUWCNJIVAHV-UHFFFAOYSA-N 0 3 450.514 4.838 1 0 JJAFHN N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F ZINC000014949022 563006971 /nfs/dbraw/zinc/00/69/71/563006971.db2.gz CAQMKMNMFLNEDL-QGZVFWFLSA-N 0 3 481.490 4.952 1 0 JJAFHN O[C@H]1c2ccccc2CC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019360482 563014832 /nfs/dbraw/zinc/01/48/32/563014832.db2.gz JLRAWBWOQSHDSR-VAVYLYDRSA-N 0 3 492.610 4.984 1 0 JJAFHN CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000026482123 563028319 /nfs/dbraw/zinc/02/83/19/563028319.db2.gz ZEHNGBLRTAKCRZ-QFIPXVFZSA-N 0 3 485.968 4.512 1 0 JJAFHN O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000026575869 563030523 /nfs/dbraw/zinc/03/05/23/563030523.db2.gz IVUIXRGRJKVAPH-AREMUKBSSA-N 0 3 490.611 4.576 1 0 JJAFHN CN(C)CCNCc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026719292 563033787 /nfs/dbraw/zinc/03/37/87/563033787.db2.gz ABGNTYKAEGHSCJ-UHFFFAOYSA-N 0 3 495.071 4.707 1 0 JJAFHN O[C@H](COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026968107 563038269 /nfs/dbraw/zinc/03/82/69/563038269.db2.gz NSNNZSICHPTFIP-FQEVSTJZSA-N 0 3 463.549 4.565 1 0 JJAFHN O[C@@H](COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12 ZINC000026968100 563038296 /nfs/dbraw/zinc/03/82/96/563038296.db2.gz NSNNZSICHPTFIP-HXUWFJFHSA-N 0 3 463.549 4.565 1 0 JJAFHN C[C@H](Nc1nccc(-n2cc(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027107777 563040422 /nfs/dbraw/zinc/04/04/22/563040422.db2.gz WOZNUFNHHCRSBL-IBGZPJMESA-N 0 3 472.568 4.555 1 0 JJAFHN Cc1ccc([C@@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 ZINC000027655115 563049022 /nfs/dbraw/zinc/04/90/22/563049022.db2.gz NYJQDRAQWHOURO-QPKLKHIXSA-N 0 3 468.645 4.707 1 0 JJAFHN O=C(/C=C/C=C/c1cccnc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027709178 563049635 /nfs/dbraw/zinc/04/96/35/563049635.db2.gz FLORWJSULMTTRN-HYKQXZKSSA-N 0 3 480.656 4.955 1 0 JJAFHN COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027735566 563050865 /nfs/dbraw/zinc/05/08/65/563050865.db2.gz JBHGXSAXTIYUJY-NHCUHLMSSA-N 0 3 483.417 4.675 1 0 JJAFHN CCCC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 ZINC000027758184 563051402 /nfs/dbraw/zinc/05/14/02/563051402.db2.gz AYIVASLXUMMTNH-PKTZIBPZSA-N 0 3 477.026 4.802 1 0 JJAFHN CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000027999049 563054297 /nfs/dbraw/zinc/05/42/97/563054297.db2.gz ZCTRSENMOSCAEH-UHFFFAOYSA-N 0 3 493.705 4.796 1 0 JJAFHN Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000028370531 563062267 /nfs/dbraw/zinc/06/22/67/563062267.db2.gz VYLOHRFMNHSVKC-UHFFFAOYSA-N 0 3 460.500 4.577 1 0 JJAFHN CC[NH2+][C@H](O)CSc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1[O-] ZINC000028374379 563062584 /nfs/dbraw/zinc/06/25/84/563062584.db2.gz QJTQVOBQRLAYTD-MRXNPFEDSA-N 0 3 458.889 4.593 1 0 JJAFHN COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1 ZINC000029133063 563097559 /nfs/dbraw/zinc/09/75/59/563097559.db2.gz UEDWHHXUOBFTMS-UHFFFAOYSA-N 0 3 487.600 4.639 1 0 JJAFHN COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 ZINC000029313355 563099860 /nfs/dbraw/zinc/09/98/60/563099860.db2.gz ICIYRQRACUHSGK-UHFFFAOYSA-N 0 3 465.421 4.502 1 0 JJAFHN O[C@H](COc1ccccc1)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000029566708 563107489 /nfs/dbraw/zinc/10/74/89/563107489.db2.gz ZSZLOKAHSXSGDA-DEOSSOPVSA-N 0 3 474.580 4.540 1 0 JJAFHN O=C1CCCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000034480730 563113678 /nfs/dbraw/zinc/11/36/78/563113678.db2.gz PCDBONUTTZAAAS-UHFFFAOYSA-N 0 3 451.592 4.944 1 0 JJAFHN CCCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000034595885 563113963 /nfs/dbraw/zinc/11/39/63/563113963.db2.gz GFAFVTUFNWNKLJ-GOTSBHOMSA-N 0 3 477.026 4.802 1 0 JJAFHN COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@H](N(C)C)C4)nc2)c3=O)c(C)c1 ZINC000034662311 563114540 /nfs/dbraw/zinc/11/45/40/563114540.db2.gz IWTJRMXHBXEEPY-NRFANRHFSA-N 0 3 455.558 4.979 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000034801040 563115427 /nfs/dbraw/zinc/11/54/27/563115427.db2.gz ZLUKFUCCMBNVOG-IBGZPJMESA-N 0 3 453.533 4.726 1 0 JJAFHN COc1ccc2c(c1)CC[C@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2 ZINC000035936382 563121392 /nfs/dbraw/zinc/12/13/92/563121392.db2.gz MGAPZDHHWGSFIH-QFIPXVFZSA-N 0 3 489.035 4.517 1 0 JJAFHN CC(=O)Nc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c(C)[nH]2)cc1 ZINC000036216144 563124249 /nfs/dbraw/zinc/12/42/49/563124249.db2.gz KAYSNOPBUSXWOH-SVBPBHIXSA-N 0 3 493.611 4.540 1 0 JJAFHN NC(=O)CN[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000036324276 563125764 /nfs/dbraw/zinc/12/57/64/563125764.db2.gz FIYPEZLIXJZQOT-CMKODMSKSA-N 0 3 460.418 4.631 1 0 JJAFHN COc1ccc(-c2cn(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c([C@@H](C)N)n2)cc1 ZINC000036383465 563128317 /nfs/dbraw/zinc/12/83/17/563128317.db2.gz FTBLOZSHCQOWOR-HXUWFJFHSA-N 0 3 454.574 4.865 3 0 JJAFHN COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1N(C)C ZINC000040392618 563138027 /nfs/dbraw/zinc/13/80/27/563138027.db2.gz CUZDBNKFSQWNKG-OFNKIYASSA-N 0 3 481.420 4.717 1 0 JJAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-c3ccc(O)cc3)ccc21 ZINC000040411417 563140796 /nfs/dbraw/zinc/14/07/96/563140796.db2.gz MBCDOZKUCJKOAB-ONUIUJJFSA-N 0 3 453.542 4.768 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3c1cccc3F)C1CCC1)CO2 ZINC000040420595 563141333 /nfs/dbraw/zinc/14/13/33/563141333.db2.gz YMDLBNGECVYLRP-GOSISDBHSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN O=C(Cc1csc2ccc(Cl)cc12)N1CCN(c2ccccc2)C[C@@H]1CN1CCCC1 ZINC000040424280 563142753 /nfs/dbraw/zinc/14/27/53/563142753.db2.gz IJYOWWPKHSRVLX-QFIPXVFZSA-N 0 3 454.039 4.910 1 0 JJAFHN COc1ccccc1[C@@H](CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000040504533 563144823 /nfs/dbraw/zinc/14/48/23/563144823.db2.gz ZCWWIZSJJLGMGW-JOCHJYFZSA-N 0 3 471.992 4.974 1 0 JJAFHN COc1ccc(-c2cc3ncn(-c4ccc(OCCN5CCCC5)c(OC)c4)c(=O)c3s2)cc1 ZINC000040567290 563146021 /nfs/dbraw/zinc/14/60/21/563146021.db2.gz ZTNBIEKDJCSBRV-UHFFFAOYSA-N 0 3 477.586 4.606 1 0 JJAFHN COc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5C)CCCn64)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000040863654 563150607 /nfs/dbraw/zinc/15/06/07/563150607.db2.gz FYNNMERZFRIPTE-RYSHCBBCSA-N 0 3 482.624 4.604 1 0 JJAFHN COCCCN(Cc1ccccc1-c1ccc(CN(C)CCN(C)C)cc1)C(=O)Cc1ccccc1 ZINC000040901285 563154822 /nfs/dbraw/zinc/15/48/22/563154822.db2.gz VENNTGAOEMSNFB-UHFFFAOYSA-N 0 3 487.688 4.955 1 0 JJAFHN CCCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3OC)C[C@H]3N(CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000040918341 563156212 /nfs/dbraw/zinc/15/62/12/563156212.db2.gz UNIWDFVLOGCFJA-QVDUQQMDSA-N 0 3 470.613 4.759 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2 ZINC000040937464 563158292 /nfs/dbraw/zinc/15/82/92/563158292.db2.gz MRAMSUSGNRFHDZ-HXUWFJFHSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 ZINC000040937649 563158389 /nfs/dbraw/zinc/15/83/89/563158389.db2.gz WFDMGKLHBPGAOB-GOSISDBHSA-N 0 3 455.961 4.850 1 0 in-vitro JJAFHN O=C(C=C1CCN(C(=O)c2ccccc2F)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043063226 563165905 /nfs/dbraw/zinc/16/59/05/563165905.db2.gz MKJUKAUNROWEHZ-RUZDIDTESA-N 0 3 489.566 4.671 1 0 JJAFHN CN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1 ZINC000045168242 563173583 /nfs/dbraw/zinc/17/35/83/563173583.db2.gz JXNWCDZNDYPHEN-UHFFFAOYSA-N 0 3 498.718 4.991 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000045186823 563174165 /nfs/dbraw/zinc/17/41/65/563174165.db2.gz ALZCNPBHOPGABH-HXUWFJFHSA-N 0 3 453.590 4.719 1 0 JJAFHN CC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1 ZINC000045188147 563174749 /nfs/dbraw/zinc/17/47/49/563174749.db2.gz OPTVEJWIXRAOLU-UHFFFAOYSA-N 0 3 476.646 4.834 1 0 JJAFHN O=C(NCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 ZINC000045189150 563175201 /nfs/dbraw/zinc/17/52/01/563175201.db2.gz MDIASQDOYHHFFV-UHFFFAOYSA-N 0 3 465.819 4.596 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1 ZINC000045191203 563175757 /nfs/dbraw/zinc/17/57/57/563175757.db2.gz BOGRAOHADMPHOY-SFHVURJKSA-N 0 3 459.619 4.780 1 0 JJAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(-c5ccccc5)s4)CC3)c2c1 ZINC000045191381 563175820 /nfs/dbraw/zinc/17/58/20/563175820.db2.gz AHTMUKYFGQKKIQ-VWLOTQADSA-N 0 3 487.625 4.900 1 0 JJAFHN COc1ccc(NC(=O)NC2CCN(CCCOc3cc(C)nc4ccccc43)CC2)cc1OC ZINC000045191542 563175948 /nfs/dbraw/zinc/17/59/48/563175948.db2.gz PRQISBRKBUOJGZ-UHFFFAOYSA-N 0 3 478.593 4.615 1 0 JJAFHN CN(C)CC[N@H+](C)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179263 /nfs/dbraw/zinc/17/92/63/563179263.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N 0 3 474.630 4.696 1 0 JJAFHN CN(C)CC[N@@H+](C)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179264 /nfs/dbraw/zinc/17/92/64/563179264.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N 0 3 474.630 4.696 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 ZINC000045210968 563179466 /nfs/dbraw/zinc/17/94/66/563179466.db2.gz ZAOCKMYTBVSBCS-LJQANCHMSA-N 0 3 471.580 4.858 1 0 JJAFHN c1nc(CCNc2nc(NCc3ccccc3)nc(NCc3cccc4ccccc43)n2)c[nH]1 ZINC000045227649 563180143 /nfs/dbraw/zinc/18/01/43/563180143.db2.gz WSZHXBPBIBSWSO-UHFFFAOYSA-N 0 3 450.550 4.627 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045230712 563181253 /nfs/dbraw/zinc/18/12/53/563181253.db2.gz UCFOPVZKMXSJCA-FQEVSTJZSA-N 0 3 453.590 4.719 1 0 JJAFHN Cn1nccc1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCCCC1 ZINC000045320512 563187997 /nfs/dbraw/zinc/18/79/97/563187997.db2.gz PMBOIKIKZXCKLE-UHFFFAOYSA-N 0 3 455.509 4.874 1 0 JJAFHN CN1CCN(CC2(Nc3nccc(NCc4ccc(Cl)cc4Cl)n3)CCCCC2)CC1 ZINC000045323490 563188917 /nfs/dbraw/zinc/18/89/17/563188917.db2.gz GURHULQMSNBCCR-UHFFFAOYSA-N 0 3 463.457 4.758 1 0 JJAFHN CN(C)CCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2 ZINC000045336422 563190231 /nfs/dbraw/zinc/19/02/31/563190231.db2.gz OPYRDOPPYYVFRR-UHFFFAOYSA-N 0 3 483.572 4.681 1 0 JJAFHN CN(C)C(=O)c1ccc(NC(=O)[C@H](Oc2cccc3sc(C(=N)N)cc32)c2ccccc2)cc1 ZINC000045370397 563193669 /nfs/dbraw/zinc/19/36/69/563193669.db2.gz SVDSEBLMCDOJKU-HSZRJFAPSA-N 0 3 472.570 4.646 1 0 JJAFHN CCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(CC(C)(C)[NH3+])cc3)cc2)cc1 ZINC000049017372 563197368 /nfs/dbraw/zinc/19/73/68/563197368.db2.gz SGGWRHXGTQJUTQ-UHFFFAOYSA-N 0 3 466.607 4.974 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000049021081 563197728 /nfs/dbraw/zinc/19/77/28/563197728.db2.gz HIRZFMOIKMLUHF-LAUBAEHRSA-N 0 3 463.529 4.553 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(C)(C)C)cc3)C2)n1C ZINC000049021952 563197799 /nfs/dbraw/zinc/19/77/99/563197799.db2.gz KBYDKOYJEQUBOE-NLFFAJNJSA-N 0 3 451.640 4.832 1 0 JJAFHN COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F ZINC000049033610 563198213 /nfs/dbraw/zinc/19/82/13/563198213.db2.gz OPTJHAAZKYNBRY-KSFYIVLOSA-N 0 3 493.555 4.562 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C ZINC000049035120 563198653 /nfs/dbraw/zinc/19/86/53/563198653.db2.gz HIRZFMOIKMLUHF-UTKZUKDTSA-N 0 3 463.529 4.553 1 0 JJAFHN O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2cc[nH]c(=O)c2)CC1 ZINC000049071732 563201398 /nfs/dbraw/zinc/20/13/98/563201398.db2.gz IFYRMDHAMMMFEN-UHFFFAOYSA-N 0 3 468.960 4.548 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C ZINC000049792398 563203869 /nfs/dbraw/zinc/20/38/69/563203869.db2.gz RZEKPECTALABSH-HRAATJIYSA-N 0 3 481.519 4.692 1 0 JJAFHN O=C(c1ccc(-c2cnc3c(c2)N(Cc2ccccc2)CCN3)cc1)N1CCC[C@H]1CN1CCCC1 ZINC000049808206 563204314 /nfs/dbraw/zinc/20/43/14/563204314.db2.gz MUIWEJMWBLMKMV-MHZLTWQESA-N 0 3 481.644 4.881 1 0 JJAFHN COc1ccccc1NC(=O)NC1CCC(N2CCN(c3ccccc3OC(C)C)CC2)CC1 ZINC000053050526 563204954 /nfs/dbraw/zinc/20/49/54/563204954.db2.gz MVVUJPWQKLPZEE-UHFFFAOYSA-N 0 3 466.626 4.737 1 0 in-vitro JJAFHN COCn1c2ccccc2n(C2CCN(CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000003990523 562931706 /nfs/dbraw/zinc/93/17/06/562931706.db2.gz HODPFCFYQOZXPB-AREMUKBSSA-N 0 3 481.637 4.855 1 0 JJAFHN CN1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O ZINC000013452509 562964810 /nfs/dbraw/zinc/96/48/10/562964810.db2.gz NPXVUDZHAJFOPS-UHFFFAOYSA-N 0 3 454.977 4.970 1 0 JJAFHN CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1 ZINC000013609628 562979146 /nfs/dbraw/zinc/97/91/46/562979146.db2.gz SFKSQGMDOMSIRP-DEOSSOPVSA-N 0 3 493.579 4.734 1 0 JJAFHN O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CC[C@H](O)C3)cc2c1 ZINC000013685211 562984339 /nfs/dbraw/zinc/98/43/39/562984339.db2.gz FKEHSKGAWARCKO-QFIPXVFZSA-N 0 3 457.534 4.539 1 0 JJAFHN CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O ZINC000013759407 562989190 /nfs/dbraw/zinc/98/91/90/562989190.db2.gz SGVMQOUZKGKJHX-UHFFFAOYSA-N 0 3 462.663 4.844 1 0 JJAFHN CCOCCN(C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013781675 562992265 /nfs/dbraw/zinc/99/22/65/562992265.db2.gz YTQSLBWDJWCDNE-QHCPKHFHSA-N 0 3 450.689 4.920 1 0 JJAFHN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2COc2ccccc21 ZINC000013820494 562997330 /nfs/dbraw/zinc/99/73/30/562997330.db2.gz WFBRTRANZRRTAH-NDEPHWFRSA-N 0 3 459.565 4.526 1 0 JJAFHN Cc1cccc(Cl)c1Nc1nc2ccc(NCCCN3CCOCC3)cc2n2cncc12 ZINC000013860321 563002106 /nfs/dbraw/zinc/00/21/06/563002106.db2.gz NJEWFTNAJNXJQO-UHFFFAOYSA-N 0 3 450.974 4.722 1 0 JJAFHN COc1ccc2c(c1)CC[C@H](CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)[C@@H]2O ZINC000022032716 563016750 /nfs/dbraw/zinc/01/67/50/563016750.db2.gz FSRMMAHULNGWDT-OFSOJUDTSA-N 0 3 486.656 4.715 1 0 JJAFHN O[C@@H](CNc1ccccc1)CN1CCN(CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926435 563017611 /nfs/dbraw/zinc/01/76/11/563017611.db2.gz NJFCKKCVEJMXRS-MHZLTWQESA-N 0 3 465.588 4.577 1 0 JJAFHN COc1ccc(CN(CCCN2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925712 563017695 /nfs/dbraw/zinc/01/76/95/563017695.db2.gz IRFGAOJZUONKCE-UHFFFAOYSA-N 0 3 458.650 4.737 1 0 JJAFHN O[C@H]1CCCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927588 563017922 /nfs/dbraw/zinc/01/79/22/563017922.db2.gz GSPGDBDJPGSDCB-OZXSUGGESA-N 0 3 458.593 4.630 1 0 JJAFHN CC(C)N(CC[C@@](CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(=O)c1ccccc1 ZINC000026266810 563024848 /nfs/dbraw/zinc/02/48/48/563024848.db2.gz GECUSIZVKHTWBS-HHHXNRCGSA-N 0 3 470.057 4.880 1 0 JJAFHN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCC(c2ccccc2)CC1 ZINC000026281520 563025381 /nfs/dbraw/zinc/02/53/81/563025381.db2.gz YOOUNLNKTHKXOV-UHFFFAOYSA-N 0 3 453.586 4.752 1 0 JJAFHN CN(C[C@@H](CCN1CCC(c2ccccc2)CC1)c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000026645787 563031707 /nfs/dbraw/zinc/03/17/07/563031707.db2.gz HSCOVCSSXNUUHY-AREMUKBSSA-N 0 3 463.647 4.756 1 0 JJAFHN O=C(Cc1ccc2[nH]c(-c3ccc(Cl)s3)nc2c1)NCC1CCN(c2ccncc2)CC1 ZINC000027206252 563041730 /nfs/dbraw/zinc/04/17/30/563041730.db2.gz XIDQDPPMVSCHMG-UHFFFAOYSA-N 0 3 466.010 4.915 1 0 JJAFHN O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)NCC1CCN(c2ccncc2)CC1 ZINC000027206252 563041732 /nfs/dbraw/zinc/04/17/32/563041732.db2.gz XIDQDPPMVSCHMG-UHFFFAOYSA-N 0 3 466.010 4.915 1 0 JJAFHN CCOC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 ZINC000027733116 563050811 /nfs/dbraw/zinc/05/08/11/563050811.db2.gz SHYABCPNNDLAJJ-SFTDATJTSA-N 0 3 478.998 4.632 1 0 JJAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734948 563050872 /nfs/dbraw/zinc/05/08/72/563050872.db2.gz TYLZCCFVRQZFJF-GOTSBHOMSA-N 0 3 477.026 4.802 1 0 JJAFHN COc1ccccc1N1CCN(CC[C@H]2OCC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027741385 563051064 /nfs/dbraw/zinc/05/10/64/563051064.db2.gz OKOJZIOPFJYWFI-HSZRJFAPSA-N 0 3 454.611 4.565 1 0 JJAFHN CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](CN1CCCC1)c1ccccc1 ZINC000028123394 563056908 /nfs/dbraw/zinc/05/69/08/563056908.db2.gz KAVRLJPLJJCFAS-WUFINQPMSA-N 0 3 485.628 4.820 1 0 JJAFHN CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1 ZINC000028124121 563056935 /nfs/dbraw/zinc/05/69/35/563056935.db2.gz ZVLWOQFBOPCPAM-SXOMAYOGSA-N 0 3 471.601 4.950 1 0 JJAFHN O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCC(O)CC2)c1 ZINC000028522504 563066611 /nfs/dbraw/zinc/06/66/11/563066611.db2.gz ZDTYYPHCFHTODO-UHFFFAOYSA-N 0 3 471.561 4.929 1 0 JJAFHN CC1(C)[C@@H]2C[C@H]1C(CN1CCC(NC(=O)Nc3cc(F)cc(O[C@H]4CCOC4)c3)CC1)=CC2 ZINC000028708707 563075835 /nfs/dbraw/zinc/07/58/35/563075835.db2.gz URWHAOALOBMNSF-OEOAZWSVSA-N 0 3 457.590 4.572 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCCC(C)C)s1 ZINC000028827393 563083089 /nfs/dbraw/zinc/08/30/89/563083089.db2.gz DIAWNMMXXFCLKG-KXBFYZLASA-N 0 3 466.598 4.584 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)NCCC(C)C)s1 ZINC000028827394 563083119 /nfs/dbraw/zinc/08/31/19/563083119.db2.gz ZZJSZMTWFYMNNJ-QRWLVFNGSA-N 0 3 480.625 4.893 1 0 JJAFHN O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCC3)sc2c1 ZINC000028967634 563089445 /nfs/dbraw/zinc/08/94/45/563089445.db2.gz HEWUCUOUQISOGV-UHFFFAOYSA-N 0 3 458.587 4.708 1 0 JJAFHN CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1 ZINC000029042496 563091820 /nfs/dbraw/zinc/09/18/20/563091820.db2.gz ZCCQJRPGTUXMST-UHFFFAOYSA-N 0 3 464.013 4.763 1 0 JJAFHN CN(C(=O)CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1 ZINC000029132614 563097377 /nfs/dbraw/zinc/09/73/77/563097377.db2.gz PBHIXPUHPSKDPM-UHFFFAOYSA-N 0 3 486.037 4.570 1 0 JJAFHN Cc1cccc(C(=O)Nc2ccc3nc(NC4CCN(C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134340 563097816 /nfs/dbraw/zinc/09/78/16/563097816.db2.gz RZKSWWTVKCZIAG-UHFFFAOYSA-N 0 3 484.604 4.560 1 0 JJAFHN Oc1ccc([C@@H]2[C@@H](O)c3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1 ZINC000029218827 563098749 /nfs/dbraw/zinc/09/87/49/563098749.db2.gz FKPQJDFSZNBBPP-OZNIXHKMSA-N 0 3 461.558 4.913 1 0 JJAFHN CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C ZINC000029343335 563101210 /nfs/dbraw/zinc/10/12/10/563101210.db2.gz AADBHVDMLFAXQC-HSZRJFAPSA-N 0 3 499.577 4.710 1 0 JJAFHN Cc1noc2c1c(=O)n(CCCCN1CCN(c3cccc(Cl)c3)CC1)nc2-c1ccccc1 ZINC000035080165 563119047 /nfs/dbraw/zinc/11/90/47/563119047.db2.gz NTPIATVXXGNVTL-UHFFFAOYSA-N 0 3 477.996 4.616 1 0 JJAFHN O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270581 563125132 /nfs/dbraw/zinc/12/51/32/563125132.db2.gz OLFNWPFUFOIYFQ-UHFFFAOYSA-N 0 3 469.560 4.928 1 0 JJAFHN CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccccc3C2)CC1 ZINC000036351915 563127172 /nfs/dbraw/zinc/12/71/72/563127172.db2.gz YQIYAENRFJRKMN-QFIPXVFZSA-N 0 3 459.009 4.508 1 0 JJAFHN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(c6ccc(F)cc6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000038310359 563133781 /nfs/dbraw/zinc/13/37/81/563133781.db2.gz BDMTUERRROGKMS-JBBYIMJQSA-N 0 3 470.673 4.691 1 0 JJAFHN COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C ZINC000040392619 563138022 /nfs/dbraw/zinc/13/80/22/563138022.db2.gz CUZDBNKFSQWNKG-REWPJTCUSA-N 0 3 481.420 4.717 1 0 JJAFHN CN1CCN(C[C@H](c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c2ccccc2)CC1 ZINC000040466882 563144321 /nfs/dbraw/zinc/14/43/21/563144321.db2.gz RESQPLHBENEFJO-VWLOTQADSA-N 0 3 497.046 4.651 1 0 JJAFHN COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)oc3c2=O)ccc1OCCN1CCCC1 ZINC000040567731 563146079 /nfs/dbraw/zinc/14/60/79/563146079.db2.gz VAUOWVXUINJCEI-UHFFFAOYSA-N 0 3 465.937 4.782 1 0 JJAFHN Cc1cccc(C)c1C(=O)N1CCC(N2CCC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040898294 563154219 /nfs/dbraw/zinc/15/42/19/563154219.db2.gz SYUNJBJBUZVBCW-MHZLTWQESA-N 0 3 473.661 4.811 1 0 JJAFHN O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532)c1ccc2ccccc2c1 ZINC000040900931 563154734 /nfs/dbraw/zinc/15/47/34/563154734.db2.gz KUNNDVWENYFGKD-QQZIBPAVSA-N 0 3 495.575 4.543 1 0 JJAFHN CN(C)CCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1 ZINC000040933075 563156730 /nfs/dbraw/zinc/15/67/30/563156730.db2.gz ZEOFRHGPIZLTSA-UHFFFAOYSA-N 0 3 482.588 4.531 1 0 JJAFHN c1ccc2c(c1)c1c(n2CCc2nnnn2CCN2CCCCC2)-c2ccccc2SCC1 ZINC000040943683 563159133 /nfs/dbraw/zinc/15/91/33/563159133.db2.gz XSNSWKXCURCTNK-UHFFFAOYSA-N 0 3 458.635 4.672 1 0 JJAFHN COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2 ZINC000043132640 563167804 /nfs/dbraw/zinc/16/78/04/563167804.db2.gz AQTZHUHBIRXOHR-UHFFFAOYSA-N 0 3 487.600 4.694 1 0 JJAFHN CCCCCN1CC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045168064 563173588 /nfs/dbraw/zinc/17/35/88/563173588.db2.gz CRSBRIPGJPFCGF-FQEVSTJZSA-N 0 3 483.556 4.501 1 0 JJAFHN Cc1ccc2cc(NCCCCCCCCON3C(=N)NC(N)=NC34CCCCC4)ccc2n1 ZINC000045193921 563176876 /nfs/dbraw/zinc/17/68/76/563176876.db2.gz RFADMKSIXORFGD-UHFFFAOYSA-N 0 3 465.646 4.833 1 0 JJAFHN CCCCCN1CCC[C@@H]1CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000045201435 563178223 /nfs/dbraw/zinc/17/82/23/563178223.db2.gz JGPBZSWHAAAROI-OAQYLSRUSA-N 0 3 497.583 4.891 1 0 JJAFHN CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1 ZINC000045256210 563182703 /nfs/dbraw/zinc/18/27/03/563182703.db2.gz UHIQNBBDQHKNJV-UHFFFAOYSA-N 0 3 475.637 4.746 1 0 JJAFHN CCOc1cccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)c1 ZINC000045321955 563188367 /nfs/dbraw/zinc/18/83/67/563188367.db2.gz DTOVBQOFHGXZPA-UHFFFAOYSA-N 0 3 459.590 4.751 1 0 JJAFHN Cc1ccc(O)cc1Nc1ccnc2cc(-c3cccc(CNCCS(C)(=O)=O)c3)ccc21 ZINC000045323697 563188915 /nfs/dbraw/zinc/18/89/15/563188915.db2.gz KIJRKJOSLHODMF-UHFFFAOYSA-N 0 3 461.587 4.794 1 0 JJAFHN CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2 ZINC000045336742 563190325 /nfs/dbraw/zinc/19/03/25/563190325.db2.gz SYWUIAOLWMUYTP-UHFFFAOYSA-N 0 3 483.572 4.681 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4ccc(F)c5cc(F)cnc54)CC3)CC2)c1 ZINC000049089062 563201812 /nfs/dbraw/zinc/20/18/12/563201812.db2.gz VTIKCSNWLLZXHI-UHFFFAOYSA-N 0 3 489.570 4.861 1 0 JJAFHN O=C(N[C@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCOc2ccccc2)CC1 ZINC000061904651 563210225 /nfs/dbraw/zinc/21/02/25/563210225.db2.gz NKGFKJCRFWTGIV-RUZDIDTESA-N 0 3 464.997 4.517 3 0 JJAFHN CC[C@@H](C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000003593374 562927355 /nfs/dbraw/zinc/92/73/55/562927355.db2.gz JNMJGCYSFIMIPY-OAQYLSRUSA-N 0 3 451.586 4.728 1 0 JJAFHN O=c1cc(NCCCN[C@@H]2CCNc3c(Br)cc(Cl)cc32)[nH]c2ccccc12 ZINC000003925583 562929933 /nfs/dbraw/zinc/92/99/33/562929933.db2.gz JAJMWNGCEUXRFG-QGZVFWFLSA-N 0 3 461.791 4.893 1 0 JJAFHN Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccn3)CC2)CC1 ZINC000003943031 562930372 /nfs/dbraw/zinc/93/03/72/562930372.db2.gz QLHFHZYYINJDOP-UHFFFAOYSA-N 0 3 499.659 4.629 1 0 JJAFHN C[C@H](CN(C)C)Oc1cccc2ncnc(Nc3ccc(OCc4cnccn4)c(Cl)c3)c21 ZINC000006717583 562938169 /nfs/dbraw/zinc/93/81/69/562938169.db2.gz KSEHVVCEIFMPAP-MRXNPFEDSA-N 0 3 464.957 4.725 1 0 JJAFHN Cc1ccc2n[nH]c(C(=O)N3CCOc4ccc(CN5CCc6sccc6C5)cc4C3)c2c1 ZINC000012028743 562958636 /nfs/dbraw/zinc/95/86/36/562958636.db2.gz FIKYJGHDLCEQFZ-UHFFFAOYSA-N 0 3 458.587 4.526 1 0 JJAFHN COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c53)C(=N)N4)cc2)cc1 ZINC000013450199 562964670 /nfs/dbraw/zinc/96/46/70/562964670.db2.gz FMJQMTWFRARHDC-UHFFFAOYSA-N 0 3 471.582 4.976 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475454 562966973 /nfs/dbraw/zinc/96/69/73/562966973.db2.gz ZSSARMSAPANZJN-UHFFFAOYSA-N 0 3 499.659 4.969 1 0 JJAFHN COc1c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc(Br)c2ccccc21 ZINC000013553234 562973267 /nfs/dbraw/zinc/97/32/67/562973267.db2.gz ZLQMLDGHTKCIRQ-AOMKIAJQSA-N 0 3 453.380 4.861 1 0 JJAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Cl ZINC000013609695 562979189 /nfs/dbraw/zinc/97/91/89/562979189.db2.gz LASFIFMJKOEHQE-QHCPKHFHSA-N 0 3 463.940 4.526 1 0 JJAFHN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2nccc(N3CC[NH2+]CC3)c2c1 ZINC000013645857 562980651 /nfs/dbraw/zinc/98/06/51/562980651.db2.gz OERJWHNFTHRHHI-UHFFFAOYSA-N 0 3 473.023 4.622 1 0 JJAFHN CCC[C@@H](CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794821 562992980 /nfs/dbraw/zinc/99/29/80/562992980.db2.gz YVUXOPDXAAKCAJ-INIZCTEOSA-N 0 3 460.424 4.547 1 0 JJAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c5cc(Cl)ccc5sc4c3=O)C[C@@H]21 ZINC000013807880 562995397 /nfs/dbraw/zinc/99/53/97/562995397.db2.gz OGKGHTJVLKHAMN-IFXJQAMLSA-N 0 3 482.005 4.641 1 0 JJAFHN O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CCc2ccccc21 ZINC000013820496 562997326 /nfs/dbraw/zinc/99/73/26/562997326.db2.gz QXCVRMUFUAXQIG-UHFFFAOYSA-N 0 3 457.593 4.732 1 0 JJAFHN O[C@H]1c2ccccc2CC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019362470 563014841 /nfs/dbraw/zinc/01/48/41/563014841.db2.gz JLRAWBWOQSHDSR-ABYGYWHVSA-N 0 3 492.610 4.984 1 0 JJAFHN COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2nc(C)ncc2-c2ccc(F)cc2)C1 ZINC000020908505 563016562 /nfs/dbraw/zinc/01/65/62/563016562.db2.gz IOXQJHWMMROOTK-IBGZPJMESA-N 0 3 451.542 4.997 1 0 JJAFHN COc1ccccc1[C@H](CNC(=O)Cc1cc(C)cc(C)c1)N1CCN(C2CCCCC2)CC1 ZINC000022940848 563019687 /nfs/dbraw/zinc/01/96/87/563019687.db2.gz HZEOYQIWCRCGNG-MHZLTWQESA-N 0 3 463.666 4.662 1 0 JJAFHN CN1CCN(Cc2cc(Nc3nc4cc(Oc5ncnc6[nH]ccc65)ccc4[nH]3)ccc2Cl)CC1 ZINC000023359462 563020012 /nfs/dbraw/zinc/02/00/12/563020012.db2.gz LHXBUGCZCPLCBE-UHFFFAOYSA-N 0 3 488.983 4.771 1 0 JJAFHN CN1CCN(Cc2cc(Nc3nc4ccc(Oc5ncnc6[nH]ccc65)cc4[nH]3)ccc2Cl)CC1 ZINC000023359462 563020014 /nfs/dbraw/zinc/02/00/14/563020014.db2.gz LHXBUGCZCPLCBE-UHFFFAOYSA-N 0 3 488.983 4.771 1 0 JJAFHN C[C@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360879 563020230 /nfs/dbraw/zinc/02/02/30/563020230.db2.gz CGOSWAKWGGDJPJ-LJAQVGFWSA-N 0 3 480.599 4.682 1 0 JJAFHN C[C@@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360882 563020245 /nfs/dbraw/zinc/02/02/45/563020245.db2.gz CGOSWAKWGGDJPJ-GDLZYMKVSA-N 0 3 480.599 4.682 1 0 JJAFHN C[C@@H](Cc1ccccc1)NCc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026496504 563028723 /nfs/dbraw/zinc/02/87/23/563028723.db2.gz BLNGFTRVGIFKIR-KRWDZBQOSA-N 0 3 492.505 4.991 1 0 JJAFHN FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn21 ZINC000026502709 563029295 /nfs/dbraw/zinc/02/92/95/563029295.db2.gz HRGMZILFVYLNFG-UHFFFAOYSA-N 0 3 478.478 4.603 1 0 JJAFHN O[C@H](COc1cccc2ncccc21)CN1CCN(C2c3ccccc3[C@H]3C[C@@H]3c3ccccc32)CC1 ZINC000026507342 563029470 /nfs/dbraw/zinc/02/94/70/563029470.db2.gz OBNAQKJYNBZASY-UNUDWIFVSA-N 0 3 491.635 4.966 1 0 JJAFHN CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccccc3)cc2)C1 ZINC000026659763 563032718 /nfs/dbraw/zinc/03/27/18/563032718.db2.gz JPVMOULOIVQPAA-IZZNHLLZSA-N 0 3 476.020 4.622 1 0 JJAFHN O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H](CC1(c1ccccc1)c1ccccc1)[C@@]42CCN3C1CC1 ZINC000026838432 563036769 /nfs/dbraw/zinc/03/67/69/563036769.db2.gz JNFYEJVZLUTLLU-PEMRLZPOSA-N 0 3 463.577 4.759 1 0 JJAFHN CC[C@]12CCCN3C[C@H](OC(=O)c4ccccc4)[C@@]4(c5ccccc5N=C4[C@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027205488 563041587 /nfs/dbraw/zinc/04/15/87/563041587.db2.gz AYKWNXNCDKKHTE-GUGRYZTLSA-N 0 3 493.003 4.665 1 0 JJAFHN Cc1ccc(/C=C/C=C/C(=O)NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027656566 563049253 /nfs/dbraw/zinc/04/92/53/563049253.db2.gz DOWXAEALFXQKDE-CCUWFILGSA-N 0 3 480.656 4.873 1 0 JJAFHN COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027735572 563050909 /nfs/dbraw/zinc/05/09/09/563050909.db2.gz JBHGXSAXTIYUJY-SFTDATJTSA-N 0 3 483.417 4.675 1 0 JJAFHN Cc1cc(Br)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 ZINC000027746203 563051153 /nfs/dbraw/zinc/05/11/53/563051153.db2.gz MZRKCLDWCXRYSG-UHFFFAOYSA-N 0 3 472.427 4.623 1 0 JJAFHN COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Br)cc1 ZINC000027768816 563051689 /nfs/dbraw/zinc/05/16/89/563051689.db2.gz OSFRZFGYJVIYCJ-URXFXBBRSA-N 0 3 457.412 4.611 1 0 JJAFHN COc1ccc(CNc2nc([C@@H]3CC[C@@H](Cc4ccccc4N)N3)nc3c2ncn3C(C)C)cc1 ZINC000028102743 563056158 /nfs/dbraw/zinc/05/61/58/563056158.db2.gz BGZTUULGACJXBC-REWPJTCUSA-N 0 3 471.609 4.646 1 0 JJAFHN N[C@H](Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)[C@H](c1ccccc1F)CS2)c1ccccc1 ZINC000028135674 563057602 /nfs/dbraw/zinc/05/76/02/563057602.db2.gz ROPGIFWSWMTPPO-YADHBBJMSA-N 0 3 493.991 4.865 1 0 JJAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccnc3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028242433 563058708 /nfs/dbraw/zinc/05/87/08/563058708.db2.gz KAVURWIMJLUBSQ-FMIVXFBMSA-N 0 3 480.612 4.702 1 0 JJAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@H]3CCN(Cc4ccccc4)C3)cc21 ZINC000028245605 563058836 /nfs/dbraw/zinc/05/88/36/563058836.db2.gz KKTSSEGXCGRMLE-NXRHPMPYSA-N 0 3 465.597 4.917 1 0 JJAFHN CN(C)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1 ZINC000028522606 563066642 /nfs/dbraw/zinc/06/66/42/563066642.db2.gz UQOMSEMFFYXUEC-FGZHOGPDSA-N 0 3 458.400 4.769 1 0 JJAFHN C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCN(C)CC3)n2C)n1)c1ccccc1 ZINC000028523089 563066665 /nfs/dbraw/zinc/06/66/65/563066665.db2.gz TYMSKNPDIVZBKD-IBGZPJMESA-N 0 3 486.595 4.890 1 0 JJAFHN Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(Oc4ccccc4)nc3)cc12 ZINC000028570625 563070842 /nfs/dbraw/zinc/07/08/42/563070842.db2.gz XWUZCTLWAMDSLQ-UHFFFAOYSA-N 0 3 455.562 4.981 1 0 JJAFHN CN1CCN([C@@H](CN2CCN(CCCCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646104 563073328 /nfs/dbraw/zinc/07/33/28/563073328.db2.gz WQOPKMNALJBALB-HKBQPEDESA-N 0 3 488.695 4.908 1 0 JJAFHN CN1CCN([C@@H](CN2CCN(CCCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646131 563073339 /nfs/dbraw/zinc/07/33/39/563073339.db2.gz CMZHFIZOBLMUAU-PMERELPUSA-N 0 3 474.668 4.518 1 0 JJAFHN NCc1ncc(C2=CC[C@@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650295 563073735 /nfs/dbraw/zinc/07/37/35/563073735.db2.gz SJSUVBILNKORMJ-GOSISDBHSA-N 0 3 478.037 4.960 1 0 JJAFHN Cc1cc(-c2ccc3c(c2)CCN(CCSc2nnc(-c4ccc(F)c(F)c4)n2C)CC3)n(C)n1 ZINC000028712505 563077035 /nfs/dbraw/zinc/07/70/35/563077035.db2.gz XHYYPLOOWDKARF-UHFFFAOYSA-N 0 3 494.615 4.662 1 0 JJAFHN CN(C)CCN1C(=O)c2cccc3c4[nH]c(-c5ccc(C(F)(F)F)cc5)nc4cc(c32)C1=O ZINC000028825799 563082251 /nfs/dbraw/zinc/08/22/51/563082251.db2.gz HRZGBPLLPYQXBR-UHFFFAOYSA-N 0 3 452.436 4.560 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NCC(C)(C)C)s1 ZINC000028827391 563083085 /nfs/dbraw/zinc/08/30/85/563083085.db2.gz VUKOKFLOANDLIU-KSSFIOAISA-N 0 3 466.598 4.584 1 0 JJAFHN COCCn1c2ccccc2n(C2CCN(CC[C@@H](Oc3cc(OC)ccc3C)C(C)C)CC2)c1=O ZINC000028874648 563084309 /nfs/dbraw/zinc/08/43/09/563084309.db2.gz LTMJVVWUKDXQNB-HHHXNRCGSA-N 0 3 495.664 4.897 1 0 JJAFHN CC(C)N1CCN([C@@H]2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1 ZINC000028880823 563084755 /nfs/dbraw/zinc/08/47/55/563084755.db2.gz BEXPSWDCLXOHKK-HSZRJFAPSA-N 0 3 452.986 4.982 1 0 JJAFHN O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(CC2=C[C@H]3CC[C@@H](C2)N3C(=O)C2CC2)CC1 ZINC000028979895 563090431 /nfs/dbraw/zinc/09/04/31/563090431.db2.gz LEASHGSZLZHMRT-YADHBBJMSA-N 0 3 494.533 4.530 1 0 JJAFHN CN(Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040371 563091374 /nfs/dbraw/zinc/09/13/74/563091374.db2.gz XICZPEZKZJUUPR-IBGZPJMESA-N 0 3 459.299 4.624 1 0 JJAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(Nc3ccc4c(c3)OCO4)ccc21 ZINC000029048564 563092703 /nfs/dbraw/zinc/09/27/03/563092703.db2.gz LTQYSAMREMLTHW-XYGWBWBKSA-N 0 3 496.567 4.868 1 0 JJAFHN COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2 ZINC000029133611 563097561 /nfs/dbraw/zinc/09/75/61/563097561.db2.gz DVQXAHGZSWJSQT-UHFFFAOYSA-N 0 3 487.600 4.639 1 0 JJAFHN CC/C(=C(\c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 ZINC000029226414 563098938 /nfs/dbraw/zinc/09/89/38/563098938.db2.gz NSDNSKZEYQJJAH-QPLCGJKRSA-N 0 3 466.603 4.578 1 0 JJAFHN COc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035902844 563121134 /nfs/dbraw/zinc/12/11/34/563121134.db2.gz XIJCISPOVMMBOD-BGYRXZFFSA-N 0 3 465.619 4.658 1 0 JJAFHN FC(F)(F)c1ccc(CN2CCN(CCCN3CCc4c5ccccc5[nH]c4C3)CC2)cc1 ZINC000036093030 563122136 /nfs/dbraw/zinc/12/21/36/563122136.db2.gz NXFMXOKIVYLELN-UHFFFAOYSA-N 0 3 456.556 4.753 1 0 JJAFHN CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1 ZINC000036338847 563126435 /nfs/dbraw/zinc/12/64/35/563126435.db2.gz YJOMLCNZKKWNEJ-UHFFFAOYSA-N 0 3 498.656 4.779 1 0 JJAFHN CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1 ZINC000036338847 563126436 /nfs/dbraw/zinc/12/64/36/563126436.db2.gz YJOMLCNZKKWNEJ-UHFFFAOYSA-N 0 3 498.656 4.779 1 0 JJAFHN CN(C)c1cccc2c1cccc2S(=O)(=O)N(CCN)c1cncc(-c2ccc3cnccc3c2)c1 ZINC000038749822 563135345 /nfs/dbraw/zinc/13/53/45/563135345.db2.gz XMFUGSRATNLPRM-UHFFFAOYSA-N 0 3 497.624 4.670 1 0 JJAFHN CC(=O)NCCNCc1ccc(OCCCn2c3ccc(O)cc3c(C)c2-c2ccc(O)cc2)cc1 ZINC000040380380 563137646 /nfs/dbraw/zinc/13/76/46/563137646.db2.gz DVMOHAJNPLBJPH-UHFFFAOYSA-N 0 3 487.600 4.723 1 0 JJAFHN CC(=O)Nc1ccc(N2C(=O)N=C(NC3CCCCC3)C23CCN(Cc2ccccc2)CC3)cc1 ZINC000040422180 563141790 /nfs/dbraw/zinc/14/17/90/563141790.db2.gz FPDCVNHEKYJTLH-UHFFFAOYSA-N 0 3 473.621 4.941 1 0 JJAFHN O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000040423747 563142526 /nfs/dbraw/zinc/14/25/26/563142526.db2.gz VGVQNTNYOVKGPI-UHFFFAOYSA-N 0 3 476.518 4.789 1 0 JJAFHN C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCC3)cc2F)c(Cl)nc2ncnn21)C(F)(F)F ZINC000040764238 563148196 /nfs/dbraw/zinc/14/81/96/563148196.db2.gz USLPKKDUHYSBFJ-NSHDSACASA-N 0 3 490.864 4.560 1 0 JJAFHN CN(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 ZINC000040880103 563152840 /nfs/dbraw/zinc/15/28/40/563152840.db2.gz RTYQLZQQYJXVDZ-UHFFFAOYSA-N 0 3 457.014 4.772 1 0 JJAFHN Cc1cccc(C)c1C(=O)N1CCC(N2CCC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040898297 563154261 /nfs/dbraw/zinc/15/42/61/563154261.db2.gz SYUNJBJBUZVBCW-HHHXNRCGSA-N 0 3 473.661 4.811 1 0 JJAFHN O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2 ZINC000040900035 563154611 /nfs/dbraw/zinc/15/46/11/563154611.db2.gz PAUCBEYUHQSRSV-UHFFFAOYSA-N 0 3 487.475 4.730 1 0 JJAFHN CCN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040914614 563155304 /nfs/dbraw/zinc/15/53/04/563155304.db2.gz ITLJHZYOXMHBHS-UHFFFAOYSA-N 0 3 482.371 4.975 1 0 JJAFHN CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3Cl)n2)CC1 ZINC000040974576 563161731 /nfs/dbraw/zinc/16/17/31/563161731.db2.gz LBSVPCDUTCINIW-UHFFFAOYSA-N 0 3 488.394 4.690 1 0 JJAFHN COc1ccc(NC(=O)N[C@H]2CCN(CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045189160 563175182 /nfs/dbraw/zinc/17/51/82/563175182.db2.gz DAABLWCJYWKJAG-IBGZPJMESA-N 0 3 484.984 4.570 1 0 JJAFHN Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)nc21 ZINC000045190067 563175425 /nfs/dbraw/zinc/17/54/25/563175425.db2.gz RYRVIMHWPHVZCG-UHFFFAOYSA-N 0 3 495.671 4.655 1 0 JJAFHN Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)cc3)[nH]c21 ZINC000045190067 563175426 /nfs/dbraw/zinc/17/54/26/563175426.db2.gz RYRVIMHWPHVZCG-UHFFFAOYSA-N 0 3 495.671 4.655 1 0 JJAFHN O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1ccc2ccccc2n1 ZINC000045190715 563175662 /nfs/dbraw/zinc/17/56/62/563175662.db2.gz GBXPJVWUHMYPGI-UHFFFAOYSA-N 0 3 466.585 4.901 1 0 JJAFHN CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000045230977 563181300 /nfs/dbraw/zinc/18/13/00/563181300.db2.gz HUDONDPCYIGAMQ-UHFFFAOYSA-N 0 3 464.601 4.877 1 0 JJAFHN CC(=O)Nc1ccc(CN2CCC(N(C)c3cc(NC(=O)c4ccc(F)cc4)ccn3)CC2)cc1 ZINC000045324325 563189135 /nfs/dbraw/zinc/18/91/35/563189135.db2.gz JYEFDCOBBWVSDB-UHFFFAOYSA-N 0 3 475.568 4.532 1 0 JJAFHN Cc1nnc2c(NC(=O)NC3CCCC3)cc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc3n12 ZINC000045334872 563189785 /nfs/dbraw/zinc/18/97/85/563189785.db2.gz FDUOTGABDYLEAK-UHFFFAOYSA-N 0 3 497.647 4.669 1 0 JJAFHN Cc1cc(OCCCN2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000045337303 563190507 /nfs/dbraw/zinc/19/05/07/563190507.db2.gz JOWPTEYZLVELTA-FQEVSTJZSA-N 0 3 468.395 4.579 1 0 JJAFHN Cc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049015625 563197322 /nfs/dbraw/zinc/19/73/22/563197322.db2.gz ODGBZZJHOIRPLF-UHFFFAOYSA-N 0 3 452.580 4.720 1 0 JJAFHN CC(C)c1ccc2c(c1)[C@H]1O[C@@H](CNS(=O)(=O)CCCN(C)C)CC[C@H]1[C@H](c1ccccc1)N2 ZINC000049035578 563198773 /nfs/dbraw/zinc/19/87/73/563198773.db2.gz FBIGJOOZDUWKCV-DTBHQADXSA-N 0 3 485.694 4.684 1 0 JJAFHN CCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(C)(C)C[NH3+])cc2)cc1 ZINC000049037590 563199250 /nfs/dbraw/zinc/19/92/50/563199250.db2.gz HFHQHZDUTBLABI-UHFFFAOYSA-N 0 3 460.644 4.717 1 0 JJAFHN CN1CCN(Cc2cccc(C=Cc3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1 ZINC000049070292 563201214 /nfs/dbraw/zinc/20/12/14/563201214.db2.gz PWZXORMRRWDONZ-VQHVLOKHSA-N 0 3 471.630 4.723 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4ccc(F)c5cccnc54)CC3)CC2)c1 ZINC000049088271 563201662 /nfs/dbraw/zinc/20/16/62/563201662.db2.gz XPHZCOLHJWNPNX-UHFFFAOYSA-N 0 3 471.580 4.722 1 0 JJAFHN Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(CC(C)(C)[NH3+])cc3)cc2)c1 ZINC000049109695 563202151 /nfs/dbraw/zinc/20/21/51/563202151.db2.gz BUGHOTXIKABESE-UHFFFAOYSA-N 0 3 452.580 4.720 1 0 JJAFHN CN(C)CCN(C)C(=O)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)cc1 ZINC000058591767 563208170 /nfs/dbraw/zinc/20/81/70/563208170.db2.gz WATOUWJKAZEUGZ-UHFFFAOYSA-N 0 3 497.430 4.949 1 0 JJAFHN COc1ccccc1[C@H](NC(=O)C1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccn1 ZINC000061895566 563209702 /nfs/dbraw/zinc/20/97/02/563209702.db2.gz YAQMLBJJKDORJD-SANMLTNESA-N 0 3 480.008 4.740 3 0 JJAFHN CC(=O)Nc1ccc(CNc2nc(NCCN(C)C)nc3cc(-c4ccccc4)sc32)cc1 ZINC000061907346 563210597 /nfs/dbraw/zinc/21/05/97/563210597.db2.gz ZNXQPFHEJYULNF-UHFFFAOYSA-N 0 3 460.607 4.902 3 0 JJAFHN COc1cc(CN2CCC(C(=O)N[C@@H](c3ccsc3)c3ccccc3)CC2)cc(OC)c1 ZINC000061908751 563210799 /nfs/dbraw/zinc/21/07/99/563210799.db2.gz URIIKSNLMDDGCL-RUZDIDTESA-N 0 3 450.604 4.883 3 0 JJAFHN CN1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1 ZINC000000596515 562918290 /nfs/dbraw/zinc/91/82/90/562918290.db2.gz SVAYRKLDOZPACO-FGZHOGPDSA-N 0 3 499.499 4.970 1 0 JJAFHN CCOC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(OC)cc1 ZINC000000604041 562918650 /nfs/dbraw/zinc/91/86/50/562918650.db2.gz SHYABCPNNDLAJJ-LEWJYISDSA-N 0 3 478.998 4.632 1 0 JJAFHN COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc53)C(=N)N4)cc2)cc1 ZINC000013450179 562964622 /nfs/dbraw/zinc/96/46/22/562964622.db2.gz OPHJSVCALPRARU-UHFFFAOYSA-N 0 3 457.555 4.668 1 0 JJAFHN CCN(CC)CCN1c2ccc(Br)cc2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471135 562965443 /nfs/dbraw/zinc/96/54/43/562965443.db2.gz ZODQVQVYUKGKLA-XMMPIXPASA-N 0 3 453.380 4.527 1 0 JJAFHN CCOc1c(Br)cc(OC)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487773 562967897 /nfs/dbraw/zinc/96/78/97/562967897.db2.gz CPZVHZXSRMWVPC-UHFFFAOYSA-N 0 3 460.372 4.702 1 0 JJAFHN O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1 ZINC000013493021 562970158 /nfs/dbraw/zinc/97/01/58/562970158.db2.gz VROFQJNNYWWTGM-UHFFFAOYSA-N 0 3 485.563 4.858 1 0 JJAFHN COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc21 ZINC000013553248 562973286 /nfs/dbraw/zinc/97/32/86/562973286.db2.gz CNAWUGXPLJMOSN-SFHVURJKSA-N 0 3 453.380 4.863 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586509 562976594 /nfs/dbraw/zinc/97/65/94/562976594.db2.gz ALCLLRWUTXXWDO-DEOSSOPVSA-N 0 3 465.638 4.580 1 0 JJAFHN Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1Cl ZINC000013609715 562979109 /nfs/dbraw/zinc/97/91/09/562979109.db2.gz OLMCLJAKNCHHSP-QHCPKHFHSA-N 0 3 481.930 4.665 1 0 JJAFHN COc1ccc(C(=O)NCCN2CCCCC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643488 562980473 /nfs/dbraw/zinc/98/04/73/562980473.db2.gz VKDYLTPIHXKULL-UHFFFAOYSA-N 0 3 451.394 4.839 1 0 JJAFHN O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc23)CC1 ZINC000013731165 562985243 /nfs/dbraw/zinc/98/52/43/562985243.db2.gz OIEXLUYLHWCBJN-UHFFFAOYSA-N 0 3 474.502 4.993 1 0 JJAFHN CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)C)c3ccccc32)cc1 ZINC000013758051 562988925 /nfs/dbraw/zinc/98/89/25/562988925.db2.gz GSXPIBHUQALRBD-VWLOTQADSA-N 0 3 470.573 4.941 1 0 JJAFHN C[C@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000013913151 563004622 /nfs/dbraw/zinc/00/46/22/563004622.db2.gz DTYAFBJXWWLRMA-WAIKUNEKSA-N 0 3 475.511 4.965 1 0 JJAFHN CN(C[C@@H](O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022924728 563017506 /nfs/dbraw/zinc/01/75/06/563017506.db2.gz NMSBFDKFFPXEIV-GDLZYMKVSA-N 0 3 493.642 4.992 1 0 JJAFHN FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CN[C@@H]4C[C@H]4c4ccccc4)n3)nn21 ZINC000026499688 563029083 /nfs/dbraw/zinc/02/90/83/563029083.db2.gz IVYSDYCKRHRTJP-FCHUYYIVSA-N 0 3 490.489 4.916 1 0 JJAFHN Cc1sc2c(cccc2Cl)c1S(=O)(=O)[N-]c1ccc2nccc(N3CC[NH2+]CC3)c2c1 ZINC000026717901 563033676 /nfs/dbraw/zinc/03/36/76/563033676.db2.gz RKYBGCLNWVMKTP-UHFFFAOYSA-N 0 3 473.023 4.622 1 0 JJAFHN CC(=O)Nc1ccc(COc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1 ZINC000026719867 563033798 /nfs/dbraw/zinc/03/37/98/563033798.db2.gz ZTECLPHQQJZLLA-UHFFFAOYSA-N 0 3 493.007 4.919 1 0 JJAFHN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2ncc(C)c(N3CC[NH2+]CC3)c2c1 ZINC000026723227 563033964 /nfs/dbraw/zinc/03/39/64/563033964.db2.gz RGYBRIUHJTYOGI-UHFFFAOYSA-N 0 3 487.050 4.930 1 0 JJAFHN CCOc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027709108 563049646 /nfs/dbraw/zinc/04/96/46/563049646.db2.gz YGMXXDXOCQIDHR-BMRADRMJSA-N 0 3 498.671 4.797 1 0 JJAFHN CSc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733144 563050797 /nfs/dbraw/zinc/05/07/97/563050797.db2.gz KAGVYLRPNCLBAQ-LEWJYISDSA-N 0 3 465.040 4.735 1 0 JJAFHN CCN(CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000027734931 563050859 /nfs/dbraw/zinc/05/08/59/563050859.db2.gz TYLZCCFVRQZFJF-XZOQPEGZSA-N 0 3 477.026 4.802 1 0 JJAFHN O=CN1CCc2ccc(N(C(=O)/C=C/c3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028242840 563058702 /nfs/dbraw/zinc/05/87/02/563058702.db2.gz CBKJVXIOSUFELA-SDNWHVSQSA-N 0 3 465.597 4.917 1 0 JJAFHN Cc1c(-c2ccc(Cl)cc2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000028386367 563063353 /nfs/dbraw/zinc/06/33/53/563063353.db2.gz PMKVRUNPBZTCPA-QHCPKHFHSA-N 0 3 481.930 4.665 1 0 JJAFHN COc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1 ZINC000028525652 563067681 /nfs/dbraw/zinc/06/76/81/563067681.db2.gz VHZDIJJPROYBJE-UHFFFAOYSA-N 0 3 460.534 4.808 1 0 JJAFHN C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)C[N@@H+](CC(=O)[O-])CC3)[C@@H](C)CN1Cc1ccccc1 ZINC000028568906 563070226 /nfs/dbraw/zinc/07/02/26/563070226.db2.gz RADOBVBWYWWWKV-UDKTZTBJSA-N 0 3 499.655 4.519 1 0 JJAFHN C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)C[N@H+](CC(=O)[O-])CC3)[C@@H](C)CN1Cc1ccccc1 ZINC000028568906 563070227 /nfs/dbraw/zinc/07/02/27/563070227.db2.gz RADOBVBWYWWWKV-UDKTZTBJSA-N 0 3 499.655 4.519 1 0 JJAFHN Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc2nc(N(C)CCN(C)C)cc(C)c2c1 ZINC000028570894 563070868 /nfs/dbraw/zinc/07/08/68/563070868.db2.gz QQBISDXUKXKTKU-UHFFFAOYSA-N 0 3 457.578 4.686 1 0 JJAFHN CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc(c32)C1=O ZINC000028712251 563076856 /nfs/dbraw/zinc/07/68/56/563076856.db2.gz BYCNYNLTWSGIQH-UHFFFAOYSA-N 0 3 486.450 4.540 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCCC(C)(C)C)s1 ZINC000028827396 563083075 /nfs/dbraw/zinc/08/30/75/563083075.db2.gz CMGLQXSBGCUAAB-BEFAXECRSA-N 0 3 480.625 4.974 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCCC(C)C)s1 ZINC000028827392 563083112 /nfs/dbraw/zinc/08/31/12/563083112.db2.gz DIAWNMMXXFCLKG-BEFAXECRSA-N 0 3 466.598 4.584 1 0 JJAFHN CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1 ZINC000028980049 563090488 /nfs/dbraw/zinc/09/04/88/563090488.db2.gz GSNOJXUTLNGZEZ-UHFFFAOYSA-N 0 3 469.614 4.778 1 0 JJAFHN Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1 ZINC000029048196 563092556 /nfs/dbraw/zinc/09/25/56/563092556.db2.gz QBZHGWVJIIGZNU-UHFFFAOYSA-N 0 3 468.601 4.793 1 0 JJAFHN COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc[n+]1[O-])CC2 ZINC000029133609 563097556 /nfs/dbraw/zinc/09/75/56/563097556.db2.gz BEWXCKHNNXXEFC-UHFFFAOYSA-N 0 3 487.600 4.639 1 0 JJAFHN CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1 ZINC000029220382 563098767 /nfs/dbraw/zinc/09/87/67/563098767.db2.gz NSDNSKZEYQJJAH-OCEACIFDSA-N 0 3 466.603 4.578 1 0 JJAFHN O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNC[C@H]3c3ncccn3)cc12 ZINC000029327971 563100488 /nfs/dbraw/zinc/10/04/88/563100488.db2.gz IMSBLSSUHKSGTN-VWLOTQADSA-N 0 3 484.600 4.836 1 0 JJAFHN Fc1ccc(OCCCN2CCC(Nc3nc4cccnc4n3Cc3ccccc3)CC2)cc1 ZINC000029567038 563107483 /nfs/dbraw/zinc/10/74/83/563107483.db2.gz FNLZDEDAZCCXPS-UHFFFAOYSA-N 0 3 459.569 4.964 1 0 JJAFHN CCN(CC)CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 ZINC000033875992 563111127 /nfs/dbraw/zinc/11/11/27/563111127.db2.gz XVKBQTSYYKTSTH-UHFFFAOYSA-N 0 3 456.970 4.728 1 0 JJAFHN CCOc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1Br ZINC000034013499 563111686 /nfs/dbraw/zinc/11/16/86/563111686.db2.gz GLMBSPYWELZYSH-UHFFFAOYSA-N 0 3 454.162 4.508 1 0 JJAFHN COc1cccc([C@@H](CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c1 ZINC000034187053 563112435 /nfs/dbraw/zinc/11/24/35/563112435.db2.gz GEYSNGNESPTGLK-HSZRJFAPSA-N 0 3 471.992 4.974 1 0 JJAFHN COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@@H](N(C)C)C4)nc2)c3=O)c(C)c1 ZINC000034662312 563114523 /nfs/dbraw/zinc/11/45/23/563114523.db2.gz IWTJRMXHBXEEPY-OAQYLSRUSA-N 0 3 455.558 4.979 1 0 JJAFHN O=C(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(CCO)cc1 ZINC000036351460 563126864 /nfs/dbraw/zinc/12/68/64/563126864.db2.gz AOVFGEQZHDTSQA-UHFFFAOYSA-N 0 3 457.614 4.832 1 0 JJAFHN CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc6c(c5)CCO6)ccc4c3=O)cn2)C1 ZINC000036351575 563126989 /nfs/dbraw/zinc/12/69/89/563126989.db2.gz QYECWQPAADDKLU-HXUWFJFHSA-N 0 3 469.541 4.723 1 0 JJAFHN COc1ccc2c(c1)C[C@@H](N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2 ZINC000036351924 563127197 /nfs/dbraw/zinc/12/71/97/563127197.db2.gz GIMYUPJVFIIFIM-QFIPXVFZSA-N 0 3 489.035 4.517 1 0 JJAFHN CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccccc3C2)CC1 ZINC000036351914 563127227 /nfs/dbraw/zinc/12/72/27/563127227.db2.gz YQIYAENRFJRKMN-JOCHJYFZSA-N 0 3 459.009 4.508 1 0 JJAFHN Cc1nnc(Cc2ccccc2)n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000038147805 563131880 /nfs/dbraw/zinc/13/18/80/563131880.db2.gz RYABNTCCFFMRSK-MHZLTWQESA-N 0 3 471.649 4.862 1 0 JJAFHN CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1 ZINC000039470908 563136793 /nfs/dbraw/zinc/13/67/93/563136793.db2.gz NZNPFJXXZSFJKB-FYYLOGMGSA-N 0 3 471.605 4.805 1 0 JJAFHN Cc1ccnc(C)c1C(=O)N1CCC(N(C)C2CN(C(c3ccccc3)c3ccccc3)C2)CC1 ZINC000040392459 563138005 /nfs/dbraw/zinc/13/80/05/563138005.db2.gz GLTOZZZHJGDTFD-UHFFFAOYSA-N 0 3 468.645 4.709 1 0 JJAFHN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3Cl)CC2)CC1 ZINC000040406294 563140148 /nfs/dbraw/zinc/14/01/48/563140148.db2.gz RVMQZHDDVVRTFF-UHFFFAOYSA-N 0 3 459.421 4.938 1 0 JJAFHN NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000040566809 563145865 /nfs/dbraw/zinc/14/58/65/563145865.db2.gz FIYPEZLIXJZQOT-WSTZPKSXSA-N 0 3 460.418 4.631 1 0 JJAFHN COc1cccc(C2=NCc3nnc([C@@H](CN(C)C)c4ccccc4)n3-c3ccc(Cl)cc32)c1 ZINC000040639624 563147224 /nfs/dbraw/zinc/14/72/24/563147224.db2.gz UYQLOBWLZJZBNP-QHCPKHFHSA-N 0 3 471.992 4.974 1 0 JJAFHN COc1cc(-n2cnc3cc(-c4cccs4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040766936 563148438 /nfs/dbraw/zinc/14/84/38/563148438.db2.gz UDSQDEMTYHHPPV-UHFFFAOYSA-N 0 3 453.589 4.659 1 0 JJAFHN Oc1ccc2c3c1O[C@H]1c4c(c5ccc(Cl)c6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000040845602 563149175 /nfs/dbraw/zinc/14/91/75/563149175.db2.gz GGVAOPMMDRSQPU-KZNIJNHCSA-N 0 3 489.015 4.646 1 0 JJAFHN CC(C)(C)OC(=O)N[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1 ZINC000040915513 563155488 /nfs/dbraw/zinc/15/54/88/563155488.db2.gz UYYADWCAQONHOS-INIZCTEOSA-N 0 3 491.419 4.930 1 0 JJAFHN O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 ZINC000040915866 563155580 /nfs/dbraw/zinc/15/55/80/563155580.db2.gz UKCKRTPVYWRRHT-UHFFFAOYSA-N 0 3 458.528 4.650 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCCn1ccc3ccc(F)cc31)C1CCC1)CO2 ZINC000040937468 563158324 /nfs/dbraw/zinc/15/83/24/563158324.db2.gz SSFDPERWQHCWII-HXUWFJFHSA-N 0 3 453.533 4.657 1 0 in-vitro JJAFHN C[C@H](NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1 ZINC000043021916 563165047 /nfs/dbraw/zinc/16/50/47/563165047.db2.gz VNTWDOQRHBRZPF-SFHVURJKSA-N 0 3 486.538 4.664 1 0 JJAFHN C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccnc(c2)OCC/1 ZINC000043201476 563168576 /nfs/dbraw/zinc/16/85/76/563168576.db2.gz OXTDGTVIBFENNG-DAFODLJHSA-N 0 3 473.577 4.612 1 0 JJAFHN CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn32)c1 ZINC000045188243 563174704 /nfs/dbraw/zinc/17/47/04/563174704.db2.gz BJIFJKAAJGCUSV-UHFFFAOYSA-N 0 3 483.403 4.607 1 0 JJAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4ccc(F)c5ccccc45)CC3)c2c1 ZINC000045201625 563178300 /nfs/dbraw/zinc/17/83/00/563178300.db2.gz SSZBDDXEEFTDJX-CMTPBHGOSA-N 0 3 499.586 4.863 1 0 JJAFHN COc1cc2c(c(CNCCCNc3cc(=O)c4ccccc4[nH]3)c1)N(C(=O)OC(C)(C)C)C[C@@H]2C ZINC000045228032 563180255 /nfs/dbraw/zinc/18/02/55/563180255.db2.gz VOJSMALPGFTGOT-SFHVURJKSA-N 0 3 492.620 4.987 1 0 JJAFHN CCCCCC(=O)N(CCN(C)C)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000045321082 563188087 /nfs/dbraw/zinc/18/80/87/563188087.db2.gz DSNXUHCPDWLYEJ-DEOSSOPVSA-N 0 3 466.601 4.946 1 0 JJAFHN COc1ccc(C(=O)N2CCC(CN3CCOC(c4ccccc4)(c4ccccc4)C3)CC2)cc1 ZINC000045322319 563188476 /nfs/dbraw/zinc/18/84/76/563188476.db2.gz AGBXVUVXNSCLPY-UHFFFAOYSA-N 0 3 470.613 4.823 1 0 JJAFHN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(C)(C)C)cc3)C2)n1C ZINC000049032051 563197893 /nfs/dbraw/zinc/19/78/93/563197893.db2.gz KBYDKOYJEQUBOE-NBGIEHNGSA-N 0 3 451.640 4.832 1 0 JJAFHN Oc1cccc(-c2nc3c(C4CCN(Cc5ccc(F)cc5)CC4)c[nH]c3c(N3CCOCC3)n2)c1 ZINC000049068324 563200965 /nfs/dbraw/zinc/20/09/65/563200965.db2.gz GGFPPLTUSBYFPC-UHFFFAOYSA-N 0 3 487.579 4.686 1 0 JJAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cccc2C(C)C)s1)C1CCCCC1 ZINC000049072375 563201452 /nfs/dbraw/zinc/20/14/52/563201452.db2.gz JGMOCAAMYAMXOV-XJABCFGWSA-N 0 3 470.683 4.756 1 0 JJAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc32)cs1)C1CCCCC1 ZINC000049112049 563202368 /nfs/dbraw/zinc/20/23/68/563202368.db2.gz ZUMLKIWDRBKBKC-OWSXEPHWSA-N 0 3 494.661 4.893 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4cc(F)cc5cccnc54)CC3)CC2)c1 ZINC000049112929 563202577 /nfs/dbraw/zinc/20/25/77/563202577.db2.gz GYNZCUUXCASQNQ-UHFFFAOYSA-N 0 3 471.580 4.722 1 0 JJAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2csc3ccccc32)cs1)C(C)(C)C ZINC000049115028 563202806 /nfs/dbraw/zinc/20/28/06/563202806.db2.gz HWMAQQOTQITGBH-PAXLWEDBSA-N 0 3 484.691 4.827 1 0 JJAFHN CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)NCc3cccc(F)c3)CC2)CC1 ZINC000053025965 563204970 /nfs/dbraw/zinc/20/49/70/563204970.db2.gz QJFXDZVKRFQGQF-UHFFFAOYSA-N 0 3 468.617 4.546 1 0 in-vitro JJAFHN COc1ccc([C@@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F ZINC000058512380 563206808 /nfs/dbraw/zinc/20/68/08/563206808.db2.gz OPTJHAAZKYNBRY-ZHRRBRCNSA-N 0 3 493.555 4.562 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000058584093 563208011 /nfs/dbraw/zinc/20/80/11/563208011.db2.gz WEXLHWFGOZCTNY-UHFFFAOYSA-N 0 3 481.662 4.509 1 0 JJAFHN COc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccc(F)cc3)CC2)c2cccs2)cc1 ZINC000061905476 563210306 /nfs/dbraw/zinc/21/03/06/563210306.db2.gz OOAKZANCRZARRB-RUZDIDTESA-N 0 3 468.594 4.892 3 0 JJAFHN CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 ZINC000061921166 563210943 /nfs/dbraw/zinc/21/09/43/563210943.db2.gz LUZAXXCMDSTBSM-LBNVMWSVSA-N 0 3 481.596 4.879 3 0 JJAFHN CN1CCN=C1c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000000590861 562918095 /nfs/dbraw/zinc/91/80/95/562918095.db2.gz LKPZPGHQDNNARH-UHFFFAOYSA-N 0 3 468.344 4.585 1 0 JJAFHN O=c1cc(NCCCN[C@@H]2CCNc3c(Cl)cc(Br)cc32)[nH]c2ccccc12 ZINC000003925584 562929973 /nfs/dbraw/zinc/92/99/73/562929973.db2.gz LPOGITPRGYGPQH-QGZVFWFLSA-N 0 3 461.791 4.893 1 0 JJAFHN O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 ZINC000008398997 562939072 /nfs/dbraw/zinc/93/90/72/562939072.db2.gz QFESFPVBIJPECI-UHFFFAOYSA-N 0 3 479.624 4.850 3 0 aggregator JJAFHN C[C@@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011813306 562957736 /nfs/dbraw/zinc/95/77/36/562957736.db2.gz XKUPUQSLPYDOTE-LJQANCHMSA-N 0 3 487.554 4.773 1 0 JJAFHN C[C@H](NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000011813308 562957757 /nfs/dbraw/zinc/95/77/57/562957757.db2.gz XKUPUQSLPYDOTE-IBGZPJMESA-N 0 3 487.554 4.773 1 0 JJAFHN CC(C)c1ccccc1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000012170558 562959356 /nfs/dbraw/zinc/95/93/56/562959356.db2.gz DJEZLMWPADVNJX-HSZRJFAPSA-N 0 3 486.612 4.711 1 0 JJAFHN Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@@H]4CN(C)CC[C@H]43)cc2)cc1 ZINC000012582835 562960618 /nfs/dbraw/zinc/96/06/18/562960618.db2.gz HUHRVJNGMGWGMI-XTEPFMGCSA-N 0 3 483.612 4.793 3 0 JJAFHN CCN(CC)CCN1c2cccc(Br)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471134 562965488 /nfs/dbraw/zinc/96/54/88/562965488.db2.gz LUHZBXZMFRLZLL-DEOSSOPVSA-N 0 3 453.380 4.527 1 0 JJAFHN O=C1COc2ccc([C@H](CN3CCCC3)n3cccc(-c4ccc(C(F)(F)F)cc4)c3=O)cc2N1 ZINC000013488449 562968310 /nfs/dbraw/zinc/96/83/10/562968310.db2.gz UNJYQCNNMVPFQL-QFIPXVFZSA-N 0 3 483.490 4.550 1 0 JJAFHN COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(C(F)(F)F)cc3)C1)CC2 ZINC000013558930 562974545 /nfs/dbraw/zinc/97/45/45/562974545.db2.gz DZMCQQCVAUJLQQ-HXUWFJFHSA-N 0 3 492.538 4.654 1 0 JJAFHN Cc1nc(-c2c3n(c4c2ncnc4N2CCN(CCc4ccccc4)CC2)CCCC3)sc1C ZINC000013559644 562974967 /nfs/dbraw/zinc/97/49/67/562974967.db2.gz QRCGJSMPOQYGMN-UHFFFAOYSA-N 0 3 472.662 4.873 1 0 JJAFHN COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCCCN1CCN(c2ccccc2OC)CC1 ZINC000013586515 562976574 /nfs/dbraw/zinc/97/65/74/562976574.db2.gz PLYHLYPSWLEDHS-VWLOTQADSA-N 0 3 465.638 4.580 1 0 JJAFHN COc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586528 562976586 /nfs/dbraw/zinc/97/65/86/562976586.db2.gz PMRDKFPBXSXGDW-QHCPKHFHSA-N 0 3 465.638 4.580 1 0 JJAFHN COc1ccc([C@H](CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 ZINC000013661658 562982386 /nfs/dbraw/zinc/98/23/86/562982386.db2.gz TWAJBMAJPYTONW-VWLOTQADSA-N 0 3 462.590 4.762 3 0 JJAFHN C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000013913149 563004657 /nfs/dbraw/zinc/00/46/57/563004657.db2.gz DTYAFBJXWWLRMA-HJPURHCSSA-N 0 3 475.511 4.965 1 0 JJAFHN FC(F)(F)c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022939210 563019363 /nfs/dbraw/zinc/01/93/63/563019363.db2.gz ICBFWULJKPFHNS-UHFFFAOYSA-N 0 3 468.527 4.518 1 0 JJAFHN O=C(NCCCN(CCNC(=O)OCc1ccccc1)CCc1ccccc1)OCc1ccccc1 ZINC000026398021 563027458 /nfs/dbraw/zinc/02/74/58/563027458.db2.gz CXXPUELKWBPVNR-UHFFFAOYSA-N 0 3 489.616 4.774 1 0 JJAFHN CN(CCc1ccccc1)Cc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499617 563028981 /nfs/dbraw/zinc/02/89/81/563028981.db2.gz ZICURJLMVIGHCT-UHFFFAOYSA-N 0 3 492.505 4.945 1 0 JJAFHN Cc1ccccc1CCNCc1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026499994 563029028 /nfs/dbraw/zinc/02/90/28/563029028.db2.gz BMOIPTISFBBKRJ-UHFFFAOYSA-N 0 3 492.505 4.911 1 0 JJAFHN C[C@H](Nc1nccc(-c2[nH]c(C3(O)CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027183902 563040887 /nfs/dbraw/zinc/04/08/87/563040887.db2.gz HTAJXZRIRSJMGV-SFHVURJKSA-N 0 3 472.568 4.759 1 0 JJAFHN C[C@H](Nc1nccc(-c2nc(C3(O)CCN(C)CC3)[nH]c2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027183902 563040889 /nfs/dbraw/zinc/04/08/89/563040889.db2.gz HTAJXZRIRSJMGV-SFHVURJKSA-N 0 3 472.568 4.759 1 0 JJAFHN O=C(/C=C/C=C/c1cccnc1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027657205 563049358 /nfs/dbraw/zinc/04/93/58/563049358.db2.gz OCWNSNIHFUNJPT-CUUDWAJESA-N 0 3 466.629 4.565 1 0 JJAFHN O=C1NCN(c2ccccc2)C12CCN(CCN(c1ccc(F)cc1)c1ccc(F)cc1)CC2 ZINC000027710424 563049734 /nfs/dbraw/zinc/04/97/34/563049734.db2.gz KJWRXIZWZMUKJX-UHFFFAOYSA-N 0 3 462.544 4.531 1 0 JJAFHN C=C1N=C(C)C(C(=O)OCC(C)C)[C@H](C2=CC=CN(C(=O)Oc3ccccc3)C2)C1C(=O)OC ZINC000027730004 563050651 /nfs/dbraw/zinc/05/06/51/563050651.db2.gz UIWGQRASZOTANU-COUQNMRISA-N 0 3 466.534 4.921 1 0 JJAFHN COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027735542 563050867 /nfs/dbraw/zinc/05/08/67/563050867.db2.gz CZUNSFMGZFHOTR-WOJBJXKFSA-N 0 3 483.417 4.675 1 0 JJAFHN O=c1cc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2sccc21 ZINC000028351212 563061050 /nfs/dbraw/zinc/06/10/50/563061050.db2.gz XEOBFEMHVCIACP-UHFFFAOYSA-N 0 3 471.218 4.706 1 0 JJAFHN CCNC(=O)c1ccc(C(c2ccc(C(N)=O)cc2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028456013 563064113 /nfs/dbraw/zinc/06/41/13/563064113.db2.gz WUPVIRQMADHFDN-WMPKNSHKSA-N 0 3 469.585 4.757 1 0 JJAFHN N=C(N)Nc1ccc(N2c3ccccc3C(CN3CCCCC3)=NN(Cc3ccccc3)C2=O)cc1 ZINC000028711864 563076551 /nfs/dbraw/zinc/07/65/51/563076551.db2.gz RMMOQEBINJBZCP-UHFFFAOYSA-N 0 3 481.604 4.956 1 0 JJAFHN OCCN1CCN(CCCOc2ccc(C3O[C@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 ZINC000028816148 563079400 /nfs/dbraw/zinc/07/94/00/563079400.db2.gz YNRIPWIHEKLVNG-FQLXRVMXSA-N 0 3 488.628 4.593 1 0 JJAFHN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NCC(C)(C)C)s1 ZINC000028827390 563083071 /nfs/dbraw/zinc/08/30/71/563083071.db2.gz VUKOKFLOANDLIU-KDOFPFPSSA-N 0 3 466.598 4.584 1 0 JJAFHN COc1cc(N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1 ZINC000028899195 563085934 /nfs/dbraw/zinc/08/59/34/563085934.db2.gz ITQZUNFIHYDKTA-UHFFFAOYSA-N 0 3 487.556 4.935 1 0 JJAFHN COC(=O)N1CCO[C@@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029041876 563091836 /nfs/dbraw/zinc/09/18/36/563091836.db2.gz PHRJTMYWTWRKDJ-QHCPKHFHSA-N 0 3 478.568 4.529 1 0 JJAFHN C[C@@H]1C[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125363 563094728 /nfs/dbraw/zinc/09/47/28/563094728.db2.gz MMWTVPRHOYOBHN-XLIONFOSSA-N 0 3 483.461 4.519 1 0 JJAFHN C[C@@H]1C[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1S(=O)(=O)c1ccccc1Cl ZINC000029125365 563094731 /nfs/dbraw/zinc/09/47/31/563094731.db2.gz MMWTVPRHOYOBHN-YLJYHZDGSA-N 0 3 483.461 4.519 1 0 JJAFHN C[NH+](C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)[N-]C4=O ZINC000029127466 563095744 /nfs/dbraw/zinc/09/57/44/563095744.db2.gz AISSWLUWNHBMFH-UHFFFAOYSA-N 0 3 463.921 4.561 1 0 JJAFHN COc1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c(C)[nH]2)cc1 ZINC000036216189 563124329 /nfs/dbraw/zinc/12/43/29/563124329.db2.gz MUDAEJKPSDQRAY-UIOOFZCWSA-N 0 3 466.585 4.590 1 0 JJAFHN Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(F)cc2)nc1-c1ccccc1 ZINC000036269769 563125041 /nfs/dbraw/zinc/12/50/41/563125041.db2.gz AQWPTEYHBXESRD-DQEYMECFSA-N 0 3 454.549 4.720 1 0 JJAFHN COc1ccc(C[C@@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[C@@H](N)CC(C)C)CC2)cc1 ZINC000036285951 563125402 /nfs/dbraw/zinc/12/54/02/563125402.db2.gz WMWUSIVGWMUFCP-DVECYGJZSA-N 0 3 458.046 4.922 1 0 JJAFHN COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCCN1CCCCC1 ZINC000040565845 563145673 /nfs/dbraw/zinc/14/56/73/563145673.db2.gz HYDQDKYUFHPZTL-UHFFFAOYSA-N 0 3 471.395 4.753 1 0 JJAFHN CCN(C(=O)Cc1ccccc1)C1CCN([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000040848989 563149792 /nfs/dbraw/zinc/14/97/92/563149792.db2.gz NPIMTHZZVPIUQA-LXFBAYGMSA-N 0 3 475.677 4.978 1 0 JJAFHN CCN(CCNC(=O)c1c(F)c(F)c(F)c(F)c1F)CCNc1ccnc2cc(Cl)ccc21 ZINC000040864815 563150880 /nfs/dbraw/zinc/15/08/80/563150880.db2.gz NETRLLSVGQMPMO-UHFFFAOYSA-N 0 3 486.872 4.748 1 0 JJAFHN CC1=C(C(=O)N2CCN(C3CCCCC3)CC2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000040936017 563157841 /nfs/dbraw/zinc/15/78/41/563157841.db2.gz JCUSUXYWDATHEO-QHCPKHFHSA-N 0 3 474.436 4.956 1 0 JJAFHN CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2COC2)C1 ZINC000040952979 563160146 /nfs/dbraw/zinc/16/01/46/563160146.db2.gz PZMOITHVAJIGRQ-APWZRJJASA-N 0 3 452.439 4.524 1 0 JJAFHN CCN(CC)CCn1c(C)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 ZINC000043062582 563165899 /nfs/dbraw/zinc/16/58/99/563165899.db2.gz JLODVLWOMWMUBA-UHFFFAOYSA-N 0 3 454.567 4.557 1 0 JJAFHN Cn1nc(-c2cccc(CN[C@@H]3CCc4ccc(O)cc43)c2)c2cnc(NC3CCCC3)nc21 ZINC000045167484 563173202 /nfs/dbraw/zinc/17/32/02/563173202.db2.gz AIYBCPFPGOKECJ-XMMPIXPASA-N 0 3 454.578 4.868 1 0 JJAFHN CCc1cc(Br)c2c(c1)[C@@H](NCCCNc1cc(=O)c3ccccc3[nH]1)CCN2 ZINC000045189839 563175303 /nfs/dbraw/zinc/17/53/03/563175303.db2.gz FZUJPLHEVPSUOP-IBGZPJMESA-N 0 3 455.400 4.802 1 0 JJAFHN CCOc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189924 563175458 /nfs/dbraw/zinc/17/54/58/563175458.db2.gz PMRQUNNZGSYKFK-UHFFFAOYSA-N 0 3 459.590 4.751 1 0 JJAFHN CN1CCC(N2CCN(C(=O)c3cccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)c3)CC2)CC1 ZINC000045192161 563176169 /nfs/dbraw/zinc/17/61/69/563176169.db2.gz JGQCFFOOFNBFPT-UHFFFAOYSA-N 0 3 479.628 4.749 1 0 JJAFHN COc1cc2c(c(Cl)c1OC)CCN(Cc1ccccc1)C[C@H]2c1ccc(C(N)=O)cc1 ZINC000045201868 563178453 /nfs/dbraw/zinc/17/84/53/563178453.db2.gz JHDVCMYGSCXOEB-QFIPXVFZSA-N 0 3 450.966 4.646 1 0 JJAFHN O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@@H]2CCN(CC3CCCCC3)C2)c1 ZINC000045202149 563178598 /nfs/dbraw/zinc/17/85/98/563178598.db2.gz VLZCXWCIVHZNGQ-JOCHJYFZSA-N 0 3 476.042 4.525 1 0 JJAFHN O=C(CCCCCNC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)NCC[NH+]1CCCC1 ZINC000045202075 563178608 /nfs/dbraw/zinc/17/86/08/563178608.db2.gz ZYKYCTOAEWOQQP-UHFFFAOYSA-N 0 3 492.447 4.868 1 0 JJAFHN O=S(=O)([N-]c1ccc(CCN2CCC([NH+]3CCCCC3)CC2)cc1)c1ccc(Cl)cc1 ZINC000045202925 563179142 /nfs/dbraw/zinc/17/91/42/563179142.db2.gz DHLOFDUODKZGHY-UHFFFAOYSA-N 0 3 462.059 4.634 1 0 JJAFHN CCCCc1ccc(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc43)CC2)cc1 ZINC000045227937 563180317 /nfs/dbraw/zinc/18/03/17/563180317.db2.gz VASBUBDUEOOKAV-MHZLTWQESA-N 0 3 461.606 4.514 1 0 JJAFHN C[C@@H](CN1CCN(C)CC1)C(=O)Nc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000045229231 563180660 /nfs/dbraw/zinc/18/06/60/563180660.db2.gz SNCYMROYHMKNFS-IBGZPJMESA-N 0 3 471.580 4.858 1 0 JJAFHN CC1(C)CN2C(=N)N[C@](c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1 ZINC000045254024 563182356 /nfs/dbraw/zinc/18/23/56/563182356.db2.gz TVENQKPJIUJCEH-XMMPIXPASA-N 0 3 483.469 4.851 1 0 JJAFHN c1nn(C2CCN(Cc3ccccc3)CC2)c2nc(-c3cc4ccccc4[nH]3)nc(N3CCOCC3)c12 ZINC000045334617 563189532 /nfs/dbraw/zinc/18/95/32/563189532.db2.gz LDTQDFBNNNCIHE-UHFFFAOYSA-N 0 3 493.615 4.648 1 0 JJAFHN CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000045392099 563195188 /nfs/dbraw/zinc/19/51/88/563195188.db2.gz BBBPFAWGCISJTD-UHFFFAOYSA-N 0 3 489.616 4.834 1 0 JJAFHN C[N@@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c([O-])c4)c(-c4ccncc4)nn32)cc1 ZINC000049089285 563201918 /nfs/dbraw/zinc/20/19/18/563201918.db2.gz YLZMRFLWQLYPJH-GOTSBHOMSA-N 0 3 492.558 4.863 1 0 JJAFHN C[N@H+]1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c([O-])c4)c(-c4ccncc4)nn32)cc1 ZINC000049089285 563201919 /nfs/dbraw/zinc/20/19/19/563201919.db2.gz YLZMRFLWQLYPJH-GOTSBHOMSA-N 0 3 492.558 4.863 1 0 JJAFHN COc1ccccc1[C@@H](NC(=O)C1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccn1 ZINC000061895567 563209705 /nfs/dbraw/zinc/20/97/05/563209705.db2.gz YAQMLBJJKDORJD-AREMUKBSSA-N 0 3 480.008 4.740 3 0 JJAFHN Cc1ccc(NCc2nnc(SCCN3CCCCC3)n2C[C@@H]2CCCO2)cc1Cl ZINC000006552160 525290390 /nfs/dbraw/zinc/29/03/90/525290390.db2.gz VSZKNDSIXWTSPI-IBGZPJMESA-N 0 3 450.052 4.609 3 0 JJAFHN CC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCCN1CCCC1 ZINC000001655228 562922700 /nfs/dbraw/zinc/92/27/00/562922700.db2.gz VFNYLORIPQNJFK-UHFFFAOYSA-N 0 3 451.617 4.748 1 0 JJAFHN Cc1c(C(=O)c2nc3ccccc3n2C)oc2cccc(OCCCNCc3cccnc3)c12 ZINC000003588064 562927258 /nfs/dbraw/zinc/92/72/58/562927258.db2.gz AGYRRMIVRBZOOM-UHFFFAOYSA-N 0 3 454.530 4.813 1 0 JJAFHN CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCCN1CCCC1 ZINC000005582797 562934425 /nfs/dbraw/zinc/93/44/25/562934425.db2.gz DXARGSBGLDYEJZ-UHFFFAOYSA-N 0 3 481.643 4.722 3 0 JJAFHN O=C(c1cnsn1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 ZINC000012210508 562959340 /nfs/dbraw/zinc/95/93/40/562959340.db2.gz OKKBGFNCHRNNHX-RUZDIDTESA-N 0 3 490.673 4.924 1 0 JJAFHN CC(C)c1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000012170548 562959377 /nfs/dbraw/zinc/95/93/77/562959377.db2.gz DJEZLMWPADVNJX-QHCPKHFHSA-N 0 3 486.612 4.711 1 0 JJAFHN COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1OC ZINC000013450739 562964674 /nfs/dbraw/zinc/96/46/74/562964674.db2.gz FTETWFLTESHTEB-NVXWUHKLSA-N 0 3 450.501 4.593 1 0 JJAFHN O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1 ZINC000013452461 562964839 /nfs/dbraw/zinc/96/48/39/562964839.db2.gz YJMZMRGHNASRLZ-UHFFFAOYSA-N 0 3 485.401 4.737 1 0 JJAFHN CCN(CC)CCN1c2ccc(Br)cc2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471136 562965441 /nfs/dbraw/zinc/96/54/41/562965441.db2.gz ZODQVQVYUKGKLA-DEOSSOPVSA-N 0 3 453.380 4.527 1 0 JJAFHN CCN(CC)CCN1C(=O)[C@](O)(c2ccc3ccccc3c2)c2cccc(Br)c21 ZINC000013471146 562965461 /nfs/dbraw/zinc/96/54/61/562965461.db2.gz VAQXBWKZPWFGHX-DEOSSOPVSA-N 0 3 453.380 4.527 1 0 JJAFHN CC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1 ZINC000013588179 562977505 /nfs/dbraw/zinc/97/75/05/562977505.db2.gz PDLBTPKSQYCOOT-UHFFFAOYSA-N 0 3 456.575 4.809 1 0 JJAFHN Cc1c(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000013609632 562979112 /nfs/dbraw/zinc/97/91/12/562979112.db2.gz WSRSSHAEJAAIGD-QHCPKHFHSA-N 0 3 481.930 4.665 1 0 JJAFHN O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(F)cc2)c1 ZINC000013643362 562980520 /nfs/dbraw/zinc/98/05/20/562980520.db2.gz PQLDYDZUMUCCQC-UHFFFAOYSA-N 0 3 451.517 4.628 1 0 JJAFHN COc1cc([C@H](CCN2CCCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc32)cc(OC)c1OC ZINC000013661275 562982239 /nfs/dbraw/zinc/98/22/39/562982239.db2.gz MYPRSTFAEQYVRH-IBGZPJMESA-N 0 3 497.588 4.762 3 0 JJAFHN CC(=O)Nc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1 ZINC000013661728 562982392 /nfs/dbraw/zinc/98/23/92/562982392.db2.gz NWXICEPWODUDLY-DEOSSOPVSA-N 0 3 453.652 4.539 3 0 JJAFHN COc1ccc([C@@H](CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1 ZINC000013661655 562982413 /nfs/dbraw/zinc/98/24/13/562982413.db2.gz TWAJBMAJPYTONW-RUZDIDTESA-N 0 3 462.590 4.762 3 0 JJAFHN COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1cccc2ccccc21 ZINC000013796761 562993356 /nfs/dbraw/zinc/99/33/56/562993356.db2.gz CFTBNOYEIPZKMB-MHZLTWQESA-N 0 3 484.600 4.837 1 0 JJAFHN COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc43)CC2)cc1OCCN(C)C ZINC000013806257 562995266 /nfs/dbraw/zinc/99/52/66/562995266.db2.gz GHQNRRDUAUSWGE-UHFFFAOYSA-N 0 3 454.546 4.668 1 0 JJAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21 ZINC000013807882 562995483 /nfs/dbraw/zinc/99/54/83/562995483.db2.gz ZIVFAPRHMPCVDA-WMLDXEAASA-N 0 3 482.005 4.641 1 0 JJAFHN O[C@@H]1CCCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927584 563017847 /nfs/dbraw/zinc/01/78/47/563017847.db2.gz GSPGDBDJPGSDCB-JYFHCDHNSA-N 0 3 458.593 4.630 1 0 JJAFHN CC(C)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn21 ZINC000026496996 563028821 /nfs/dbraw/zinc/02/88/21/563028821.db2.gz IBCHAAUQMHFYJN-UHFFFAOYSA-N 0 3 452.562 4.707 1 0 JJAFHN Fc1ccc(CCNCc2cccc(COc3nn4c(nnc4C(F)(F)F)c4ccccc43)n2)cc1 ZINC000026499475 563028949 /nfs/dbraw/zinc/02/89/49/563028949.db2.gz GFFBTOWMJLNYMI-UHFFFAOYSA-N 0 3 496.468 4.742 1 0 JJAFHN Cc1ccc([C@H](c2ccccc2)N2CCN(CCCCNC(=O)/C=C/c3cccnc3)CC2)cc1 ZINC000027655112 563049010 /nfs/dbraw/zinc/04/90/10/563049010.db2.gz NYJQDRAQWHOURO-NXVZURFXSA-N 0 3 468.645 4.707 1 0 JJAFHN Cc1c(Br)cccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 ZINC000027722030 563050227 /nfs/dbraw/zinc/05/02/27/563050227.db2.gz CIZLWXDVVMPHBJ-UHFFFAOYSA-N 0 3 470.411 4.580 1 0 JJAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccc3)[C@@H]3CCN(Cc4ccccc4)C3)cc21 ZINC000028245598 563058852 /nfs/dbraw/zinc/05/88/52/563058852.db2.gz KKTSSEGXCGRMLE-ZRAZOOHCSA-N 0 3 465.597 4.917 1 0 JJAFHN CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccccn3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028244836 563058867 /nfs/dbraw/zinc/05/88/67/563058867.db2.gz PSCKKNDEBHYXLM-ACCUITESSA-N 0 3 480.612 4.702 1 0 JJAFHN O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028390993 563063614 /nfs/dbraw/zinc/06/36/14/563063614.db2.gz NDZSAXNYUWXFLL-UHFFFAOYSA-N 0 3 461.631 4.528 1 0 JJAFHN COc1ccc(NC(=O)NC[C@H](c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028523989 563067069 /nfs/dbraw/zinc/06/70/69/563067069.db2.gz BHODTMHSZWBBFD-RUZDIDTESA-N 0 3 466.626 4.517 1 0 JJAFHN Cc1ccc(CC(=O)N(CCN(C)C)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 ZINC000028707774 563075726 /nfs/dbraw/zinc/07/57/26/563075726.db2.gz SIEAESHMFDSCNE-OAQYLSRUSA-N 0 3 486.591 4.527 1 0 JJAFHN COc1ccc(N2Cc3c(c(Cl)cc(F)c3F)C2=O)cc1OCCN1CCC(C)CC1 ZINC000028819781 563080559 /nfs/dbraw/zinc/08/05/59/563080559.db2.gz MNDDCKGNBGTVKC-UHFFFAOYSA-N 0 3 450.913 4.898 1 0 JJAFHN Cc1ccc2c(cc(Cl)cc2OCCN2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887205 563085015 /nfs/dbraw/zinc/08/50/15/563085015.db2.gz SKNMBSOAQOXCLB-UHFFFAOYSA-N 0 3 465.981 4.861 1 0 JJAFHN COc1cc(N2CC(=O)N(c3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1 ZINC000028899173 563085969 /nfs/dbraw/zinc/08/59/69/563085969.db2.gz KATMSXHFPANAOH-UHFFFAOYSA-N 0 3 471.557 4.810 1 0 JJAFHN C[C@@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 ZINC000028952112 563087387 /nfs/dbraw/zinc/08/73/87/563087387.db2.gz PYYPZMAUJKZZBD-KCWXNJEJSA-N 0 3 486.612 4.556 1 0 JJAFHN Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000029048201 563092626 /nfs/dbraw/zinc/09/26/26/563092626.db2.gz BMMXYTGQGZIMDY-UHFFFAOYSA-N 0 3 460.553 4.868 1 0 JJAFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2 ZINC000029063211 563094092 /nfs/dbraw/zinc/09/40/92/563094092.db2.gz OWDKQYZKJSCJLQ-UHFFFAOYSA-N 0 3 468.557 4.500 1 0 JJAFHN CC1(N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000029125416 563094724 /nfs/dbraw/zinc/09/47/24/563094724.db2.gz WRSQDCNPGOEXAQ-UHFFFAOYSA-N 0 3 483.461 4.520 1 0 JJAFHN O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC[C@](O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125974 563094985 /nfs/dbraw/zinc/09/49/85/563094985.db2.gz LSJKGCBBXDLQIF-HSZRJFAPSA-N 0 3 483.461 4.520 1 0 JJAFHN Oc1ccc2c3c1O[C@H]1c4[nH]c5cc6ccccc6cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000029412079 563103277 /nfs/dbraw/zinc/10/32/77/563103277.db2.gz PCEYYSAPCNDDRK-QVDUQQMDSA-N 0 3 464.565 4.726 1 0 JJAFHN Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)cc2)cc1 ZINC000033880700 563111134 /nfs/dbraw/zinc/11/11/34/563111134.db2.gz HUHRVJNGMGWGMI-IXCJQBJRSA-N 0 3 483.612 4.793 3 0 JJAFHN Cc1ccc(C(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@@H]43)cc2)cc1 ZINC000033880699 563111153 /nfs/dbraw/zinc/11/11/53/563111153.db2.gz HUHRVJNGMGWGMI-IAPPQJPRSA-N 0 3 483.612 4.793 3 0 JJAFHN c1ccc(CNCCN(Cc2ccc(CNCc3ccccn3)cc2)[C@H]2CCCc3cccnc32)nc1 ZINC000034016611 563111833 /nfs/dbraw/zinc/11/18/33/563111833.db2.gz DTLFISKHFHZEGV-PMERELPUSA-N 0 3 492.671 4.831 1 0 JJAFHN COc1ccc([C@H](CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)cc1 ZINC000034187050 563112404 /nfs/dbraw/zinc/11/24/04/563112404.db2.gz VVFNYRAVIZHBRR-QHCPKHFHSA-N 0 3 471.992 4.974 1 0 JJAFHN COc1cccc([C@H](CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c1 ZINC000034187052 563112416 /nfs/dbraw/zinc/11/24/16/563112416.db2.gz GEYSNGNESPTGLK-QHCPKHFHSA-N 0 3 471.992 4.974 1 0 JJAFHN COc1ccc(C[C@H](C)C(=O)N2CCN(c3ccc(Cl)cc3[C@@H](N)CC(C)C)CC2)cc1 ZINC000036285946 563125370 /nfs/dbraw/zinc/12/53/70/563125370.db2.gz WMWUSIVGWMUFCP-CYFREDJKSA-N 0 3 458.046 4.922 1 0 JJAFHN COc1ccc(-c2ccc3c(c2)occ(-c2ccc(N4CC[C@@H](N(C)C)C4)nc2)c3=O)c(OC)c1 ZINC000036351543 563126963 /nfs/dbraw/zinc/12/69/63/563126963.db2.gz GKPJZNHYWYKZSB-HXUWFJFHSA-N 0 3 471.557 4.680 1 0 JJAFHN COc1ccc(Oc2ccc3c(c2)occ(-c2ccc(N4CC[C@H](N(C)C)C4)nc2)c3=O)cc1 ZINC000036351595 563127003 /nfs/dbraw/zinc/12/70/03/563127003.db2.gz HXUVVLCFTMGZJM-IBGZPJMESA-N 0 3 457.530 4.796 1 0 JJAFHN COCCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1N(C)C ZINC000040392621 563138015 /nfs/dbraw/zinc/13/80/15/563138015.db2.gz CUZDBNKFSQWNKG-NZQKXSOJSA-N 0 3 481.420 4.717 1 0 JJAFHN COc1ccccc1[C@H](CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000040504530 563144798 /nfs/dbraw/zinc/14/47/98/563144798.db2.gz ZCWWIZSJJLGMGW-QFIPXVFZSA-N 0 3 471.992 4.974 1 0 JJAFHN COc1cc(-n2cnc3cc(Oc4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1 ZINC000040568172 563146202 /nfs/dbraw/zinc/14/62/02/563146202.db2.gz IMKKALIISKDDTK-UHFFFAOYSA-N 0 3 457.530 4.661 1 0 JJAFHN COc1cc(-n2cnc3nc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1 ZINC000040568563 563146257 /nfs/dbraw/zinc/14/62/57/563146257.db2.gz VVBMGZYZYBRLCY-UHFFFAOYSA-N 0 3 482.993 4.646 1 0 JJAFHN COc1cccc(C2=NCc3nnc([C@H](CN(C)C)c4ccccc4)n3-c3ccc(Cl)cc32)c1 ZINC000040639626 563147200 /nfs/dbraw/zinc/14/72/00/563147200.db2.gz UYQLOBWLZJZBNP-HSZRJFAPSA-N 0 3 471.992 4.974 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2 ZINC000040937651 563158406 /nfs/dbraw/zinc/15/84/06/563158406.db2.gz WFDMGKLHBPGAOB-SFHVURJKSA-N 0 3 455.961 4.850 1 0 in-vitro JJAFHN O=C1[N-]C(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-c3cccc(O)c3)ccc21 ZINC000040937963 563158436 /nfs/dbraw/zinc/15/84/36/563158436.db2.gz PTCWBARQZXZILQ-ONUIUJJFSA-N 0 3 453.542 4.768 1 0 JJAFHN NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3c1cccc3Cl)C1CCC1)CO2 ZINC000040938825 563158628 /nfs/dbraw/zinc/15/86/28/563158628.db2.gz FMNSGIWMBXUZFQ-QGZVFWFLSA-N 0 3 455.961 4.850 1 0 in-vitro JJAFHN CNC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000040943314 563159071 /nfs/dbraw/zinc/15/90/71/563159071.db2.gz XRIBIYDLZXHJGK-LJQANCHMSA-N 0 3 453.533 4.597 1 0 in-vitro JJAFHN COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1 ZINC000043123324 563167737 /nfs/dbraw/zinc/16/77/37/563167737.db2.gz AAWMAJBBHSVQCG-UHFFFAOYSA-N 0 3 481.644 4.904 1 0 JJAFHN CCc1ccc(S(=O)(=O)[N-]c2ccc(CCN3CCC([NH+]4CCCCC4)CC3)cc2)cc1 ZINC000045189877 563175431 /nfs/dbraw/zinc/17/54/31/563175431.db2.gz AXWKRCMBLVBQTI-UHFFFAOYSA-N 0 3 455.668 4.543 1 0 JJAFHN CN(CCN(C)C[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000045193857 563176941 /nfs/dbraw/zinc/17/69/41/563176941.db2.gz ZBYMYTLWDADAGM-PMACEKPBSA-N 0 3 466.236 4.931 1 0 JJAFHN O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N[C@H]2CCN(CC3CCCCC3)C2)c1 ZINC000045202151 563178584 /nfs/dbraw/zinc/17/85/84/563178584.db2.gz VLZCXWCIVHZNGQ-QFIPXVFZSA-N 0 3 476.042 4.525 1 0 JJAFHN Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12 ZINC000045245115 563181536 /nfs/dbraw/zinc/18/15/36/563181536.db2.gz PFDXMBZDTBHXJB-QPJJXVBHSA-N 0 3 492.620 4.622 1 0 JJAFHN COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2 ZINC000045285526 563183860 /nfs/dbraw/zinc/18/38/60/563183860.db2.gz GMCICJZIANWTML-UHFFFAOYSA-N 0 3 472.589 4.796 1 0 JJAFHN COC(=O)c1ccc2[nH]c(-c3ccc(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 ZINC000045301439 563185800 /nfs/dbraw/zinc/18/58/00/563185800.db2.gz QXTPFADSKAPCJN-NTEUORMPSA-N 0 3 494.595 4.811 1 0 JJAFHN Cc1noc(C)c1CN1Cc2ccccc2OC2(CCN(Cc3c[nH]c4cnccc34)CC2)C1 ZINC000045302196 563186166 /nfs/dbraw/zinc/18/61/66/563186166.db2.gz OSFZGYJRURPONN-UHFFFAOYSA-N 0 3 457.578 4.597 1 0 JJAFHN C[C@H](CN1CCN(C)CC1)C(=O)Nc1cccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 ZINC000045323730 563188870 /nfs/dbraw/zinc/18/88/70/563188870.db2.gz VPHRWCKBVFDAAI-LJQANCHMSA-N 0 3 471.580 4.858 1 0 JJAFHN CC(=O)c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cccc12 ZINC000045334337 563189327 /nfs/dbraw/zinc/18/93/27/563189327.db2.gz OCGJTGVSBFXCLS-UHFFFAOYSA-N 0 3 453.546 4.986 1 0 JJAFHN O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1 ZINC000045497119 563195912 /nfs/dbraw/zinc/19/59/12/563195912.db2.gz ATABUFAIIIFSIQ-UHFFFAOYSA-N 0 3 473.404 4.578 1 0 JJAFHN CN(CCCCOc1ccc(C(C)(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998903 563196786 /nfs/dbraw/zinc/19/67/86/563196786.db2.gz BGYIAIXLVPBNMX-SANMLTNESA-N 0 3 472.580 4.533 1 0 JJAFHN Cc1c(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)cc(-c2ccccc2)n1C ZINC000049032982 563198100 /nfs/dbraw/zinc/19/81/00/563198100.db2.gz DUUOOYKRZBNLGD-UHFFFAOYSA-N 0 3 458.650 4.950 1 0 JJAFHN COc1cc2cccnc2c(N2CCN(C3CCN(c4cccc5c(C)ccnc54)CC3)CC2)c1 ZINC000049068712 563201005 /nfs/dbraw/zinc/20/10/05/563201005.db2.gz AZWXAFUKSVZQEG-UHFFFAOYSA-N 0 3 467.617 4.891 1 0 JJAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000058563749 563207391 /nfs/dbraw/zinc/20/73/91/563207391.db2.gz NVTCCXAGHLOJEN-KDOFPFPSSA-N 0 3 478.376 4.553 1 0 JJAFHN COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 ZINC000058563749 563207392 /nfs/dbraw/zinc/20/73/92/563207392.db2.gz NVTCCXAGHLOJEN-KDOFPFPSSA-N 0 3 478.376 4.553 1 0 JJAFHN Cc1nc(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)cs1 ZINC000058583419 563207865 /nfs/dbraw/zinc/20/78/65/563207865.db2.gz FGEZCXSLGZDZKQ-HHHXNRCGSA-N 0 3 499.688 4.803 1 0 JJAFHN COc1ccc([C@H](NC(=O)C2CCN(CCOc3ccc(F)cc3)CC2)c2cccs2)cc1 ZINC000061905475 563210316 /nfs/dbraw/zinc/21/03/16/563210316.db2.gz OOAKZANCRZARRB-VWLOTQADSA-N 0 3 468.594 4.892 3 0 JJAFHN