smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](c5ccccc5)CC4)[C@]3([O-])C(F)(F)F)n2)cc1 ZINC000035999486 523167434 /nfs/dbraw/zinc/16/74/34/523167434.db2.gz PMPAMSURRMCKHB-BOCKYXSRSA-N 0 1 473.520 5.830 2 0 JKAFMN C[C@@H]1C[C@H](C)CN2c3ccccc3C[C@@]3(C(=O)NC(=O)N(c4cc(Cl)ccc4Cl)C3=O)[C@@H]12 ZINC000071405188 525390709 /nfs/dbraw/zinc/39/07/09/525390709.db2.gz SPJVHAQEQMRTBO-AAFMXAAGSA-N 0 1 472.372 5.510 2 0 JKAFMN COc1cc(OC)c2c(OC)cc(C)c(-c3c(OC)cc(OC)c4c3C[C@H](C)N(C)C4(C)C)c2c1 ZINC000095486018 560061819 /nfs/dbraw/zinc/06/18/19/560061819.db2.gz AZSBXINDCVJTJS-KRWDZBQOSA-N 0 1 479.617 5.970 1 0 biogenic,in-vitro JKAFMN COc1cc(CCC(=O)C=C(O)C[C@H](CCCCc2cccc(O)c2)c2cc[nH]c2)ccc1O ZINC000085627113 560068944 /nfs/dbraw/zinc/06/89/44/560068944.db2.gz SACQGBRELMPDOH-QFIPXVFZSA-N 0 1 462.566 5.268 1 0 biogenic,in-vitro JKAFMN COc1cc(CCC(=O)CC(=O)C[C@H](CCCCc2cccc(O)c2)c2cc[nH]c2)ccc1O ZINC000085627113 560068946 /nfs/dbraw/zinc/06/89/46/560068946.db2.gz SACQGBRELMPDOH-QFIPXVFZSA-N 0 1 462.566 5.268 1 0 biogenic,in-vitro JKAFMN O=C([O-])COc1cccc2c1CCC[C@H]2[N@H+]1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000001544785 562920974 /nfs/dbraw/zinc/92/09/74/562920974.db2.gz RIEYXRPBTRTFGV-CLJLJLNGSA-N 0 1 494.591 6.687 1 0 in-vivo JKAFMN CCOCC=Cc1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 ZINC000001546480 562921004 /nfs/dbraw/zinc/92/10/04/562921004.db2.gz MGBOWAPXPQLTFT-BQYQJAHWSA-N 0 1 466.629 6.592 1 0 JKAFMN CCCCc1[nH+]cc(/C=C(\Cc2ccc(N(C)C)cc2)C(=O)[O-])n1Cc1ccccc1Cl ZINC000001552592 562921304 /nfs/dbraw/zinc/92/13/04/562921304.db2.gz IDCBGCPWGZSCEQ-LTGZKZEYSA-N 0 1 451.998 5.704 1 0 JKAFMN CC(C)COP(=O)(OCC(C)C)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000001649984 562922337 /nfs/dbraw/zinc/92/23/37/562922337.db2.gz QZYYWKNKUGBERL-UHFFFAOYSA-N 0 1 499.410 5.324 1 0 JKAFMN CSCC[C@H](NC(=O)c1ccc(C[N@@H+](C)CCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-] ZINC000003982103 562931460 /nfs/dbraw/zinc/93/14/60/562931460.db2.gz DGZFYSHLPNCUEY-MHZLTWQESA-N 0 1 496.717 6.000 1 0 JKAFMN COc1ccc(-c2nc(CN3CCC(C(=O)N[C@@H]4CCCc5ccccc54)CC3)c(C)o2)cc1OC ZINC000004034717 562931922 /nfs/dbraw/zinc/93/19/22/562931922.db2.gz MWTSUKHWPXHRNU-XMMPIXPASA-N 0 1 489.616 5.073 3 0 JKAFMN Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 ZINC000006577050 562937607 /nfs/dbraw/zinc/93/76/07/562937607.db2.gz QFPKSEDENWXYMR-UHFFFAOYSA-N 0 1 497.014 5.003 3 0 JKAFMN CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3[nH]c4c(cccc4Cl)c3C)CC2)[C@H]1OC ZINC000012029772 562958819 /nfs/dbraw/zinc/95/88/19/562958819.db2.gz VXFABEYBHUWZLQ-FTJBHMTQSA-N 0 1 466.025 5.259 1 0 JKAFMN Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccccc3C)ccc2s1 ZINC000012078503 562959111 /nfs/dbraw/zinc/95/91/11/562959111.db2.gz LQUSBBXOBWMADN-GGAORHGYSA-N 0 1 474.655 5.682 1 0 JKAFMN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[N@@H+](CC(=O)[O-])Cc2ccccc2)cc1 ZINC000012358565 562959918 /nfs/dbraw/zinc/95/99/18/562959918.db2.gz KBXHBLXYBPVCLB-UHFFFAOYSA-N 0 1 456.542 5.358 1 0 JKAFMN CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccccc4)CC2)OCO3)c1 ZINC000013475827 562967138 /nfs/dbraw/zinc/96/71/38/562967138.db2.gz MQFKNRIMMUANLC-UHFFFAOYSA-N 0 1 485.584 5.717 1 0 JKAFMN CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475865 562967158 /nfs/dbraw/zinc/96/71/58/562967158.db2.gz HHTCJTLVUIKPEK-UHFFFAOYSA-N 0 1 474.580 5.284 1 0 JKAFMN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](NCc1cncn1C)C(=O)NCc1ccccc1 ZINC000013489402 562968650 /nfs/dbraw/zinc/96/86/50/562968650.db2.gz FDLPZASLZAJVML-JILBELABSA-N 0 1 462.682 6.004 1 0 JKAFMN O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1 ZINC000013489809 562968927 /nfs/dbraw/zinc/96/89/27/562968927.db2.gz TUXBUCNBYMCXKS-UHFFFAOYSA-N 0 1 492.213 6.167 1 0 JKAFMN O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(Br)cc1 ZINC000013489816 562968955 /nfs/dbraw/zinc/96/89/55/562968955.db2.gz ACXPVVYEQNNZBX-UHFFFAOYSA-N 0 1 492.213 6.167 1 0 JKAFMN Cc1c2ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c3c2c(=O)[nH]c1CNCc1ccccc1 ZINC000013494053 562970425 /nfs/dbraw/zinc/97/04/25/562970425.db2.gz LYPAORVKEGZQDC-UHFFFAOYSA-N 0 1 492.410 6.476 1 0 JKAFMN COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)c2ccc3ccccc3c2)CC1 ZINC000013526144 562971532 /nfs/dbraw/zinc/97/15/32/562971532.db2.gz CHFSYCSOMAVVOM-UHFFFAOYSA-N 0 1 465.597 5.101 1 0 JKAFMN COc1ccccc1N1CCN(C[C@@H](O)c2oc3ccccc3c2CCc2ccccc2)CC1 ZINC000013529382 562972113 /nfs/dbraw/zinc/97/21/13/562972113.db2.gz HJWAAFLBIVYLHY-AREMUKBSSA-N 0 1 456.586 5.082 1 0 JKAFMN FC(F)(F)c1ccc(O[C@H](CCN2CCN(c3nsc4ccccc43)CC2)c2ccccc2)cc1 ZINC000013530607 562972240 /nfs/dbraw/zinc/97/22/40/562972240.db2.gz RPOZUIGORSHZLP-XMMPIXPASA-N 0 1 497.586 6.648 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2-c2ncco2)c1Cl ZINC000013560317 562975367 /nfs/dbraw/zinc/97/53/67/562975367.db2.gz WIDWAOUINOXRGU-UHFFFAOYSA-N 0 1 492.966 5.023 1 0 JKAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nncn12 ZINC000013587834 562977410 /nfs/dbraw/zinc/97/74/10/562977410.db2.gz JCOZTPMIDAVRPV-HHHXNRCGSA-N 0 1 499.405 5.840 1 0 JKAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nccn12 ZINC000013587830 562977453 /nfs/dbraw/zinc/97/74/53/562977453.db2.gz CGJFRYFIVOQHJK-MUUNZHRXSA-N 0 1 498.417 6.445 1 0 JKAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nccn12 ZINC000013587832 562977459 /nfs/dbraw/zinc/97/74/59/562977459.db2.gz AAAMHEXGLYVZSJ-HHHXNRCGSA-N 0 1 499.405 5.840 1 0 JKAFMN C[NH+]1CCN(C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccc(Cl)cc2)CC1 ZINC000013646597 562980744 /nfs/dbraw/zinc/98/07/44/562980744.db2.gz LPHHBWPOGXWTGT-UHFFFAOYSA-N 0 1 494.035 5.482 1 0 JKAFMN O[C@H](COc1cccc2ncccc21)CN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013652247 562981753 /nfs/dbraw/zinc/98/17/53/562981753.db2.gz PSKYDHRTQUSLQS-SANMLTNESA-N 0 1 486.562 5.851 1 0 JKAFMN COc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1 ZINC000013661671 562982380 /nfs/dbraw/zinc/98/23/80/562982380.db2.gz KZKWTMMRPCTLNF-SANMLTNESA-N 0 1 474.670 5.176 3 0 JKAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCO[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)C1 ZINC000013729426 562985139 /nfs/dbraw/zinc/98/51/39/562985139.db2.gz IECCVNACZVCBPJ-UZLBHIALSA-N 0 1 476.322 5.915 1 0 JKAFMN COc1ccc(C(OCC[N@H+]2CCC[C@H](C(=O)[O-])C2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 ZINC000013737900 562986263 /nfs/dbraw/zinc/98/62/63/562986263.db2.gz WEZHDKFNVQTVJF-DEOSSOPVSA-N 0 1 473.613 5.417 1 0 JKAFMN COc1ccc([C@](OCC[N@H+]2CCC[C@@H](C(=O)[O-])C2)(c2ccccc2)c2cccc(F)c2)cc1F ZINC000013737904 562986269 /nfs/dbraw/zinc/98/62/69/562986269.db2.gz QPLCEYNIPVOVMI-NGOKVRLYSA-N 0 1 481.539 5.079 1 0 JKAFMN COc1cc(C(=O)c2ccccc2)ccc1OCCCN1CCC(c2noc3cc(F)ccc32)CC1 ZINC000013740861 562986923 /nfs/dbraw/zinc/98/69/23/562986923.db2.gz YTLSATPLIMMBNL-UHFFFAOYSA-N 0 1 488.559 5.855 1 0 JKAFMN Clc1cc(Cl)cc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000013744511 562987968 /nfs/dbraw/zinc/98/79/68/562987968.db2.gz VLLJECVRBGSGCF-SXOMAYOGSA-N 0 1 452.425 6.805 1 0 JKAFMN CCCS(=O)(=O)Nc1cccc([C@H](c2c(O)cc([C@@H](CC)Cc3ccccc3)oc2=O)C2CC2)c1 ZINC000013756571 562988694 /nfs/dbraw/zinc/98/86/94/562988694.db2.gz GTGPHAUFYVHIIY-RXFWQSSRSA-N 0 1 495.641 5.775 1 0 JKAFMN FC(F)(F)c1cc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc(C(F)(F)F)c1 ZINC000013759024 562989101 /nfs/dbraw/zinc/98/91/01/562989101.db2.gz NMHJJEKVRLBAEG-UHFFFAOYSA-N 0 1 484.444 5.372 1 0 JKAFMN CCCCS(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761619 562990039 /nfs/dbraw/zinc/99/00/39/562990039.db2.gz YPBVXEUYUQNYLC-JOCHJYFZSA-N 0 1 459.608 5.088 1 0 JKAFMN CCCCS(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761620 562990045 /nfs/dbraw/zinc/99/00/45/562990045.db2.gz YPBVXEUYUQNYLC-QFIPXVFZSA-N 0 1 459.608 5.088 1 0 JKAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1C[C@H](C)CCC ZINC000013780881 562991931 /nfs/dbraw/zinc/99/19/31/562991931.db2.gz UNLIOLURVUTCAJ-NFEIJPORSA-N 0 1 488.669 5.139 1 0 JKAFMN CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1 ZINC000013781333 562992205 /nfs/dbraw/zinc/99/22/05/562992205.db2.gz RDDTTZUMDKWHJZ-UHFFFAOYSA-N 0 1 472.541 5.079 1 0 JKAFMN COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2cnc[nH]2)cc1-c1cccc2ccccc21 ZINC000013796758 562993216 /nfs/dbraw/zinc/99/32/16/562993216.db2.gz TUQRZGWNDBXSNP-SANMLTNESA-N 0 1 470.573 5.160 1 0 JKAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCOC=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1 ZINC000013800123 562993809 /nfs/dbraw/zinc/99/38/09/562993809.db2.gz OPTRDMDDJMYVCP-CQSZACIVSA-N 0 1 456.316 5.474 1 0 JKAFMN O=C(c1cccc2ccccc21)N1Cc2ccccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813351 562995840 /nfs/dbraw/zinc/99/58/40/562995840.db2.gz MBJJHLJOSUDQLT-MHZLTWQESA-N 0 1 472.592 5.837 1 0 JKAFMN CC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccc2ccccc2c1 ZINC000013813413 562995933 /nfs/dbraw/zinc/99/59/33/562995933.db2.gz LAYFGONHHCIWDG-RUZDIDTESA-N 0 1 489.417 5.305 1 0 JKAFMN COc1ccccc1N1CCN(CCCC(=O)N[C@H]2c3ccccc3SC[C@@H]3CCCC[C@H]32)CC1 ZINC000013820081 562997418 /nfs/dbraw/zinc/99/74/18/562997418.db2.gz JXFNDNDOGDNGDK-QFWOEDSFSA-N 0 1 493.717 5.367 1 0 JKAFMN O=C(CCCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2C=Cc2ccccc21 ZINC000013820596 562997549 /nfs/dbraw/zinc/99/75/49/562997549.db2.gz YUTYBJCDLALIHQ-UHFFFAOYSA-N 0 1 469.604 5.508 1 0 JKAFMN CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nc(C(F)(F)F)n[nH]2)cc1 ZINC000013823649 562998016 /nfs/dbraw/zinc/99/80/16/562998016.db2.gz VLTLXZNPOXPQMO-UHFFFAOYSA-N 0 1 489.929 5.891 1 0 JKAFMN O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)cc1Cl ZINC000013830354 562999157 /nfs/dbraw/zinc/99/91/57/562999157.db2.gz NBNXKKDPHRJHFE-UHFFFAOYSA-N 0 1 460.700 6.378 3 0 JKAFMN Cc1ccc(SC[C@@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1 ZINC000013830346 562999226 /nfs/dbraw/zinc/99/92/26/562999226.db2.gz NLUNFZLCNBXHOE-HHHXNRCGSA-N 0 1 458.671 5.475 1 0 JKAFMN CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c3cc(Cl)ccc3[nH]c21 ZINC000013863927 563003650 /nfs/dbraw/zinc/00/36/50/563003650.db2.gz DBLQQFZKWOTGKW-XMMPIXPASA-N 0 1 461.053 7.674 1 0 JKAFMN O=C(OCCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013864327 563003955 /nfs/dbraw/zinc/00/39/55/563003955.db2.gz NEUFWHZAVWYYSZ-UHFFFAOYSA-N 0 1 496.573 6.013 1 0 JKAFMN O=C([O-])[C@H](c1ccccc1)[N@@H+]1CCC[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000013974806 563004809 /nfs/dbraw/zinc/00/48/09/563004809.db2.gz FLDDBSYUKQDTDX-UUOWRZLLSA-N 0 1 477.432 5.375 1 0 JKAFMN O=C([O-])[C@H](c1ccccc1)[N@H+]1CCC[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000013974806 563004811 /nfs/dbraw/zinc/00/48/11/563004811.db2.gz FLDDBSYUKQDTDX-UUOWRZLLSA-N 0 1 477.432 5.375 1 0 JKAFMN CNCc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl ZINC000014963023 563008562 /nfs/dbraw/zinc/00/85/62/563008562.db2.gz CYFNXPSIQONWKY-UHFFFAOYSA-N 0 1 499.807 5.336 1 0 in-vivo JKAFMN COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)cc2[nH]1 ZINC000014965489 563009065 /nfs/dbraw/zinc/00/90/65/563009065.db2.gz MZWXPLVBKPHKNC-UHFFFAOYSA-N 0 1 496.321 5.362 1 0 JKAFMN c1ccc(CN2CCN(c3cc(-c4cncc(-c5ccccc5)c4)nc(-c4ccccc4)n3)CC2)cc1 ZINC000016079478 563013063 /nfs/dbraw/zinc/01/30/63/563013063.db2.gz QBLCGKFTFHBXAS-UHFFFAOYSA-N 0 1 483.619 6.195 1 0 JKAFMN Cc1ccc(O)c(NCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000022441644 563016963 /nfs/dbraw/zinc/01/69/63/563016963.db2.gz NCTNOLFSUSZBNE-HHHXNRCGSA-N 0 1 450.026 5.563 1 0 JKAFMN Fc1ccc([C@H](OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 ZINC000022925609 563017704 /nfs/dbraw/zinc/01/77/04/563017704.db2.gz LKHJTNMKBCYRBQ-BBELGVGPSA-N 0 1 465.012 5.916 1 0 JKAFMN Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1 ZINC000022938670 563019261 /nfs/dbraw/zinc/01/92/61/563019261.db2.gz ILGNFWPPCYONIB-UHFFFAOYSA-N 0 1 472.579 6.042 1 0 JKAFMN Oc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000022939401 563019372 /nfs/dbraw/zinc/01/93/72/563019372.db2.gz QKTJWQWKIRTLHI-DUXPYHPUSA-N 0 1 464.556 5.107 1 0 JKAFMN O=C(CCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026188784 563024158 /nfs/dbraw/zinc/02/41/58/563024158.db2.gz NQRHMLUTKOPEPE-AZGAKELHSA-N 0 1 450.504 6.077 1 0 JKAFMN COc1cc(-c2c(C)c3cccc4c3n2C[C@@H](CCN2CCN(c3cc(C)ccn3)CC2)O4)ccc1O ZINC000026473180 563028030 /nfs/dbraw/zinc/02/80/30/563028030.db2.gz NJNGWQSMOHNUIR-HSZRJFAPSA-N 0 1 498.627 5.008 1 0 JKAFMN CCCCOCC=Cc1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 ZINC000026576280 563030606 /nfs/dbraw/zinc/03/06/06/563030606.db2.gz ROVKNZDEZUSJCU-CMDGGOBGSA-N 0 1 494.683 7.373 1 0 JKAFMN O=C(CCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(N2CCOCC2=O)cc1F ZINC000027210570 563041969 /nfs/dbraw/zinc/04/19/69/563041969.db2.gz ZRZPIJPTJQRRLE-UHFFFAOYSA-N 0 1 498.967 5.018 1 0 JKAFMN N=C(N)Nc1ccc(N2c3ccccc3C(c3ccccc3)=N[C@H](Cc3ccccc3)C2=O)cc1 ZINC000027524752 563045349 /nfs/dbraw/zinc/04/53/49/563045349.db2.gz UGTKYHWANOEDAW-RUZDIDTESA-N 0 1 459.553 5.119 1 0 JKAFMN Brc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000027547751 563045816 /nfs/dbraw/zinc/04/58/16/563045816.db2.gz UNKSVANIANTVBC-SVBPBHIXSA-N 0 1 462.431 6.261 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2/C=C/c2c(C)cc(C)cc2C)c1Br ZINC000028009460 563054706 /nfs/dbraw/zinc/05/47/06/563054706.db2.gz CCUNAVNTYAROJU-AATRIKPKSA-N 0 1 467.410 5.703 1 0 JKAFMN Cn1c2ccncc2c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c1-c1ccc(Cl)cc1 ZINC000028237240 563058501 /nfs/dbraw/zinc/05/85/01/563058501.db2.gz AMKINZCRNCDIPJ-UHFFFAOYSA-N 0 1 488.031 5.423 1 0 JKAFMN O=C1/C(=C/c2ccc(Cl)cc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028236033 563058524 /nfs/dbraw/zinc/05/85/24/563058524.db2.gz FPIITTSILJWFFP-LGUFXXKBSA-N 0 1 492.450 6.093 1 0 JKAFMN O=C1/C(=C\c2cccs2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028239241 563058671 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CCO[C@@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000040422975 563142165 /nfs/dbraw/zinc/14/21/65/563142165.db2.gz MVHULWQPOJDEDT-QHCPKHFHSA-N 0 1 464.389 5.194 1 0 JKAFMN CCC(=O)N1CCC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 ZINC000040429540 563143327 /nfs/dbraw/zinc/14/33/27/563143327.db2.gz GXVJMQIXARBHKG-SANMLTNESA-N 0 1 469.467 5.632 1 0 JKAFMN CC(C)CNc1nc(CCc2cccc3ccccc32)cc(NCc2cccc3ccccc32)n1 ZINC000040430234 563143546 /nfs/dbraw/zinc/14/35/46/563143546.db2.gz LNFHNSQNGGNQCJ-UHFFFAOYSA-N 0 1 460.625 7.248 1 0 JKAFMN [O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1C[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000040564994 563145493 /nfs/dbraw/zinc/14/54/93/563145493.db2.gz CVIJUCWPQJLSTC-UHFFFAOYSA-N 0 1 450.365 7.448 1 0 JKAFMN COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(F)(F)CC1 ZINC000040565706 563145668 /nfs/dbraw/zinc/14/56/68/563145668.db2.gz CSADWEJVKHYOSP-UHFFFAOYSA-N 0 1 497.369 5.542 1 0 JKAFMN O=S(=O)(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000040566098 563145768 /nfs/dbraw/zinc/14/57/68/563145768.db2.gz WTNYFWKGSWLVOH-UHFFFAOYSA-N 0 1 496.721 7.259 1 0 JKAFMN O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2nc(N3CCCCC3)[nH]c2c1 ZINC000040764221 563148220 /nfs/dbraw/zinc/14/82/20/563148220.db2.gz ACMBTHUEHVRJAL-UHFFFAOYSA-N 0 1 461.978 5.634 1 0 JKAFMN CCc1ccc(-c2nc3c(cccc3N3CCN(CCOc4cccc5[nH]c(=S)[nH]c54)CC3)[nH]2)cc1 ZINC000040846341 563149283 /nfs/dbraw/zinc/14/92/83/563149283.db2.gz URTUULKRXQMCJT-UHFFFAOYSA-N 0 1 498.656 5.532 1 0 JKAFMN CC1=C(CC[NH+](C)C)c2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc2/C1=C\c1ccccc1 ZINC000040847927 563149425 /nfs/dbraw/zinc/14/94/25/563149425.db2.gz KRAFDWDSBDERGJ-FSGOGVSDSA-N 0 1 494.660 6.920 1 0 JKAFMN Cc1ccccc1-c1cc(=O)n(C)c2ccc([C@@](N)(c3cncn3C)c3ccc(Cl)cc3)cc12 ZINC000040847534 563149427 /nfs/dbraw/zinc/14/94/27/563149427.db2.gz LBLKWZCUZFIOQX-MUUNZHRXSA-N 0 1 468.988 5.151 1 0 JKAFMN CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc(OCc5ccccc5)cc4)c3n2)CC1 ZINC000040848296 563149593 /nfs/dbraw/zinc/14/95/93/563149593.db2.gz FDFLJDVRYVFNNP-UHFFFAOYSA-N 0 1 478.518 5.646 1 0 JKAFMN CC(=O)O[C@H](Cn1c2ccccc2c2ccccc21)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000040865112 563150903 /nfs/dbraw/zinc/15/09/03/563150903.db2.gz JUIPKSHLJSGGLL-UBWSOHEKSA-N 0 1 467.613 5.057 1 0 JKAFMN COc1ccc(CC2(O)C[C@H]3CC[C@@H](C2)N3[C@H](c2ccccc2Cl)c2ccc(C)cc2Cl)nc1 ZINC000040878543 563152683 /nfs/dbraw/zinc/15/26/83/563152683.db2.gz FCAIKVZTCKWJCO-USTCMPRJSA-N 0 1 497.466 6.395 1 0 JKAFMN Cc1ccnc(C2(O)C[C@H]3CC[C@@H](C2)N3[C@H](c2ccccc2Cl)c2ccc(C)cc2Cl)c1 ZINC000040879685 563152864 /nfs/dbraw/zinc/15/28/64/563152864.db2.gz VAZISNGVORVHPA-KRGPNFCKSA-N 0 1 467.440 6.609 1 0 JKAFMN CCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1 ZINC000040895802 563153869 /nfs/dbraw/zinc/15/38/69/563153869.db2.gz UVIZFSBFHNHFCO-UHFFFAOYSA-N 0 1 466.339 5.016 1 0 JKAFMN FC(F)(F)c1cc(Nc2nc3ccccc3c3[nH]c(C4CCCCC4)nc32)cc(C(F)(F)F)c1 ZINC000040917823 563156049 /nfs/dbraw/zinc/15/60/49/563156049.db2.gz LMHGKMCCCVOKDK-UHFFFAOYSA-N 0 1 478.440 7.940 1 0 JKAFMN CC(C)=C1CCN=C1C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(=O)[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000040919015 563156467 /nfs/dbraw/zinc/15/64/67/563156467.db2.gz RJYWZXYQLMDAPM-DKPJALMGSA-N 0 1 464.738 6.882 1 0 JKAFMN CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(N[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000040934182 563157344 /nfs/dbraw/zinc/15/73/44/563157344.db2.gz UVFAVFCHWWKWNA-HNNXBMFYSA-N 0 1 454.521 7.053 1 0 JKAFMN O=C([O-])c1ccc(C[N@H+]2CCC[C@@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1 ZINC000040934724 563157524 /nfs/dbraw/zinc/15/75/24/563157524.db2.gz MERNBUIIDBIGFK-XMMPIXPASA-N 0 1 483.568 6.299 1 0 JKAFMN C[N@@H+](CCCNc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000040935339 563157730 /nfs/dbraw/zinc/15/77/30/563157730.db2.gz VWJWYYZOARKALB-UHFFFAOYSA-N 0 1 457.530 5.766 1 0 JKAFMN CN(CCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccccc1Br ZINC000040939688 563158811 /nfs/dbraw/zinc/15/88/11/563158811.db2.gz SWANLQOSPFMLHG-UHFFFAOYSA-N 0 1 451.383 6.597 1 0 JKAFMN CCO[C@H](Cc1ccc(OCCC[N@@H+]2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000040950280 563159412 /nfs/dbraw/zinc/15/94/12/563159412.db2.gz ZBJYTLVBCAOWHI-XMMPIXPASA-N 0 1 478.416 5.584 1 0 JKAFMN CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1 ZINC000040974444 563161805 /nfs/dbraw/zinc/16/18/05/563161805.db2.gz QMTPGEKECKOWFW-UHFFFAOYSA-N 0 1 473.795 5.195 1 0 JKAFMN CCCCC1(CCCC)OC(c2ccc3c(c2)OCO3)=NN1C(=O)NC(=O)c1c(F)cccc1F ZINC000040976083 563162096 /nfs/dbraw/zinc/16/20/96/563162096.db2.gz HBTBSLBCZOVBMN-UHFFFAOYSA-N 0 1 487.503 5.314 1 0 JKAFMN O[C@@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043011675 563164188 /nfs/dbraw/zinc/16/41/88/563164188.db2.gz VYTGODBEAVYNSQ-CQSZACIVSA-N 0 1 498.756 5.389 1 0 JKAFMN COc1ccc(CNc2[nH+]c3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043068613 563166162 /nfs/dbraw/zinc/16/61/62/563166162.db2.gz JCRACLXVKBMSFI-UHFFFAOYSA-N 0 1 455.436 5.422 1 0 JKAFMN CC(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1cccc(-c2ccccc2)c1 ZINC000043073010 563166405 /nfs/dbraw/zinc/16/64/05/563166405.db2.gz QNEFYATVSODJTL-NDEPHWFRSA-N 0 1 474.564 6.768 1 0 JKAFMN CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1cccc(-c2ccccc2)c1 ZINC000043073006 563166452 /nfs/dbraw/zinc/16/64/52/563166452.db2.gz QNEFYATVSODJTL-MUUNZHRXSA-N 0 1 474.564 6.768 1 0 JKAFMN O=c1cc(-c2ccccc2)c2c(O)cc(-c3cccc4c3Sc3ccccc3S4)cc2o1 ZINC000043078264 563166922 /nfs/dbraw/zinc/16/69/22/563166922.db2.gz JMVWHLSGZDWXGD-UHFFFAOYSA-N 0 1 452.556 7.448 1 0 JKAFMN NC(=O)C1(c2ccc(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl ZINC000043079939 563167010 /nfs/dbraw/zinc/16/70/10/563167010.db2.gz BZGMTXHQYFWFDV-PQJFKPCWSA-N 0 1 484.402 5.667 1 0 JKAFMN Cc1csc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1-c1nc2ccccc2s1 ZINC000043080687 563167111 /nfs/dbraw/zinc/16/71/11/563167111.db2.gz ZJMAYRPPLWQIKW-UHFFFAOYSA-N 0 1 497.066 7.454 1 0 JKAFMN Cc1cc[nH+]c(NCc2cc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)on2)c1 ZINC000043176801 563168127 /nfs/dbraw/zinc/16/81/27/563168127.db2.gz XRIHUZYLIIDSBZ-DEOSSOPVSA-N 0 1 498.583 5.008 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)N[C@@H]5C[C@@H]5c5ccccc5)cc4)c3)[nH]c21 ZINC000045167542 563173191 /nfs/dbraw/zinc/17/31/91/563173191.db2.gz IAAGBYHTKVTYCO-XNMGPUDCSA-N 0 1 458.565 6.883 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)N[C@H]5C[C@@H]5c5ccccc5)cc4)c3)[nH]c21 ZINC000045167545 563173214 /nfs/dbraw/zinc/17/32/14/563173214.db2.gz IAAGBYHTKVTYCO-VPUSJEBWSA-N 0 1 458.565 6.883 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)N[C@@H]5C[C@H]5c5ccccc5)cc4)cc3)[nH]c21 ZINC000045168414 563173643 /nfs/dbraw/zinc/17/36/43/563173643.db2.gz IUMRBBFXSRGHKS-AHKZPQOWSA-N 0 1 458.565 6.883 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)N[C@H]5C[C@H]5c5ccccc5)cc4)cc3)[nH]c21 ZINC000045168416 563173689 /nfs/dbraw/zinc/17/36/89/563173689.db2.gz IUMRBBFXSRGHKS-BDYUSTAISA-N 0 1 458.565 6.883 1 0 JKAFMN COc1cccc(-c2ccc(C(=O)NC[C@@H]3CCCN(Cc4cccc(C(F)(F)F)c4)C3)s2)c1 ZINC000045168787 563173917 /nfs/dbraw/zinc/17/39/17/563173917.db2.gz PESSEBHHUBESLP-IBGZPJMESA-N 0 1 488.575 6.085 1 0 JKAFMN Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5ccc(S(C)(=O)=O)cc5)cc4)cc3)nc21 ZINC000045169068 563174115 /nfs/dbraw/zinc/17/41/15/563174115.db2.gz BBTKDYGVSHZRNY-UHFFFAOYSA-N 0 1 481.621 5.899 1 0 JKAFMN CC(=O)Nc1ccc(CN(Cc2cccc(OC(C)(C)C)c2)Cc2ccc3c(c2)OCCO3)cc1 ZINC000045187673 563174585 /nfs/dbraw/zinc/17/45/85/563174585.db2.gz MVJVRTYIDVNLHU-UHFFFAOYSA-N 0 1 474.601 5.796 1 0 JKAFMN Fc1ccc2nc(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)[nH]c2c1 ZINC000045188225 563174646 /nfs/dbraw/zinc/17/46/46/563174646.db2.gz MOGJKFWUIIIRLH-UHFFFAOYSA-N 0 1 474.543 5.907 1 0 JKAFMN COc1ccc(CC(=O)Nc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)cc1O ZINC000045188799 563174916 /nfs/dbraw/zinc/17/49/16/563174916.db2.gz DINIUNVMFPAKIK-UHFFFAOYSA-N 0 1 463.537 6.101 1 0 JKAFMN O=C(Nc1cccc(OC2CCN(Cc3ccc(F)cc3)CC2)c1)c1ccc(C(F)(F)F)cc1 ZINC000045188690 563174960 /nfs/dbraw/zinc/17/49/60/563174960.db2.gz KCACOHOZCBWHHA-UHFFFAOYSA-N 0 1 472.482 6.140 1 0 JKAFMN CC(=O)Nc1nc(C(=O)Nc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)cs1 ZINC000045189286 563175174 /nfs/dbraw/zinc/17/51/74/563175174.db2.gz JYCQATXLPJDFHD-UHFFFAOYSA-N 0 1 467.554 5.873 1 0 JKAFMN O=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(-c2ccccc2)cc1 ZINC000045191545 563175903 /nfs/dbraw/zinc/17/59/03/563175903.db2.gz RNQVFZAHBKZEOK-UHFFFAOYSA-N 0 1 465.601 5.037 1 0 JKAFMN CC(=O)N[C@H](C(=O)Nc1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1)C(C)C ZINC000045191527 563175939 /nfs/dbraw/zinc/17/59/39/563175939.db2.gz PTLANSRXKXVQIK-DEOSSOPVSA-N 0 1 494.517 6.015 1 0 JKAFMN CCOc1cc(C(=O)NCCc2ccc(Cl)c(Cl)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000045191963 563176049 /nfs/dbraw/zinc/17/60/49/563176049.db2.gz AFZRKLAIBCVOMC-UHFFFAOYSA-N 0 1 488.802 6.561 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193799 563176776 /nfs/dbraw/zinc/17/67/76/563176776.db2.gz XNECPWQLKHFHMF-QHCPKHFHSA-N 0 1 481.105 7.151 1 0 JKAFMN CC(=O)N1CCC(C(=O)Nc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)CC1 ZINC000045194101 563176878 /nfs/dbraw/zinc/17/68/78/563176878.db2.gz PKSPMUVNJZQCCJ-UHFFFAOYSA-N 0 1 452.558 5.402 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4cccc(Cl)c4)cs3)C2)cc1 ZINC000045194723 563177202 /nfs/dbraw/zinc/17/72/02/563177202.db2.gz BSYLHDDLKAERKA-RUZDIDTESA-N 0 1 481.105 7.151 1 0 JKAFMN CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)cc2)cc1 ZINC000045194974 563177247 /nfs/dbraw/zinc/17/72/47/563177247.db2.gz MFXNPOZKCPQJQM-UHFFFAOYSA-N 0 1 496.592 7.088 1 0 JKAFMN CNC(=O)Cc1ccc(C(=O)Nc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)c2)cc1 ZINC000045201055 563177953 /nfs/dbraw/zinc/17/79/53/563177953.db2.gz MWDLEZWHBIBUQF-UHFFFAOYSA-N 0 1 480.593 5.808 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)NCc5cccc(F)c5)c4)c3)[nH]c21 ZINC000045202545 563178829 /nfs/dbraw/zinc/17/88/29/563178829.db2.gz ZVJPNVHSDSMTGH-UHFFFAOYSA-N 0 1 450.517 6.666 1 0 JKAFMN O=C(Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1)c1ccncc1 ZINC000045202880 563178948 /nfs/dbraw/zinc/17/89/48/563178948.db2.gz CATPDMFOOFYGMC-UHFFFAOYSA-N 0 1 458.443 6.563 1 0 JKAFMN O=C(Nc1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1)c1cccnc1 ZINC000045210512 563179372 /nfs/dbraw/zinc/17/93/72/563179372.db2.gz SQELVYYMRCKOJM-UHFFFAOYSA-N 0 1 458.443 6.563 1 0 JKAFMN Cc1ccc([N-]S(=O)(=O)c2ccc([C@@H](C)N3CCC([NH+]4CCCCC4)CC3)cc2)cc1C ZINC000045210750 563179480 /nfs/dbraw/zinc/17/94/80/563179480.db2.gz UEKSMIATYWACFP-JOCHJYFZSA-N 0 1 455.668 5.116 1 0 JKAFMN O=C(Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1)c1ccc(=O)[nH]n1 ZINC000045210841 563179501 /nfs/dbraw/zinc/17/95/01/563179501.db2.gz ZLLWLKRBPNJTBT-UHFFFAOYSA-N 0 1 475.430 5.664 1 0 JKAFMN O=C(CCc1cccnc1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045227189 563179965 /nfs/dbraw/zinc/17/99/65/563179965.db2.gz TZAINNLNNVNMGQ-UHFFFAOYSA-N 0 1 486.497 6.882 1 0 JKAFMN 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O[C@@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccc(F)cc2)CC1 ZINC000049089005 563201742 /nfs/dbraw/zinc/20/17/42/563201742.db2.gz UVUBDLWVHYJJNN-POURPWNDSA-N 0 1 470.588 5.268 1 0 JKAFMN COc1cccc([C@@H]2Oc3ccccc3N=C(c3ccc(O)cc3)C2=CNc2ccc(Cl)cc2)c1 ZINC000049109631 563202168 /nfs/dbraw/zinc/20/21/68/563202168.db2.gz XLJATBBHFFLVCF-LRNOEHBCSA-N 0 1 482.967 7.305 1 0 JKAFMN c1nc2ccccc2n1CN(Cc1ccc(CNCc2ccccn2)cc1)[C@H]1CCCc2cccnc21 ZINC000049114636 563202753 /nfs/dbraw/zinc/20/27/53/563202753.db2.gz NHPIYFUDHGYGLC-PMERELPUSA-N 0 1 488.639 5.653 1 0 JKAFMN O[C@@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000049115682 563202789 /nfs/dbraw/zinc/20/27/89/563202789.db2.gz ZHQYRUMAKQCXTF-POURPWNDSA-N 0 1 487.043 5.782 1 0 JKAFMN Oc1ccc(C2=Nc3ccccc3O[C@@H](c3ccccc3Cl)C2=CNc2ccc(Cl)cc2)cc1 ZINC000049116473 563202943 /nfs/dbraw/zinc/20/29/43/563202943.db2.gz SOADPLQSUQBMGM-CKAVDDEVSA-N 0 1 487.386 7.950 1 0 JKAFMN CCCN(CCOC)Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C 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ZINC000014558323 291601630 /nfs/dbraw/zinc/60/16/30/291601630.db2.gz VBENIJLFKRPAAF-UHFFFAOYSA-N 0 1 452.506 5.906 1 0 biogenic,in-vitro JKAFMN C[C@H]1C[C@H](C)[C@H]2N(C1)c1ccccc1C[C@@]21C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000071405186 524892657 /nfs/dbraw/zinc/89/26/57/524892657.db2.gz SPJVHAQEQMRTBO-HYWJWOFASA-N 0 1 472.372 5.510 2 0 JKAFMN CC(C)=CCc1c2c(c3oc(-c4ccc(O)cc4O)c(CC=C(C)C)c(=O)c3c1O)C[C@H](C(C)C)O2 ZINC000095099009 560062831 /nfs/dbraw/zinc/06/28/31/560062831.db2.gz QBVREXBAKZPCIL-XMMPIXPASA-N 0 1 490.596 6.554 1 0 biogenic,in-vitro JKAFMN CC(C)=CCc1c2c(c(O)c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4O)oc13)C[C@H](C(C)C)O2 ZINC000095099011 560062835 /nfs/dbraw/zinc/06/28/35/560062835.db2.gz RCZWCDGHFJALJT-XMMPIXPASA-N 0 1 490.596 6.554 1 0 biogenic,in-vitro JKAFMN CCCCCC1(CCCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c3ccccc3[nH]c21 ZINC000003940595 560191521 /nfs/dbraw/zinc/19/15/21/560191521.db2.gz DGSMSHNIDMODOQ-AREMUKBSSA-N 0 1 454.662 7.801 1 0 in-vitro JKAFMN O=S(=O)([N-]c1ccc2c(c1)onc2CCC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000000605785 562918707 /nfs/dbraw/zinc/91/87/07/562918707.db2.gz RRYREXCAJLJMCL-UHFFFAOYSA-N 0 1 475.614 5.473 1 0 JKAFMN FC(F)(F)c1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000001534340 562920510 /nfs/dbraw/zinc/92/05/10/562920510.db2.gz LALMBRZEIUEEIY-SVBPBHIXSA-N 0 1 451.532 6.517 1 0 JKAFMN CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CC4(CCCC4)CC3=O)c2)CC1 ZINC000001538978 562920770 /nfs/dbraw/zinc/92/07/70/562920770.db2.gz LRZBNYMVRJJJKU-UHFFFAOYSA-N 0 1 489.660 5.005 1 0 JKAFMN O[C@H](COc1cccc2ncccc21)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000003775124 562927716 /nfs/dbraw/zinc/92/77/16/562927716.db2.gz FGYCYFFGOSCENZ-SANMLTNESA-N 0 1 450.582 5.572 1 0 JKAFMN FC(F)(F)c1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000003780984 562927796 /nfs/dbraw/zinc/92/77/96/562927796.db2.gz LALMBRZEIUEEIY-KAYWLYCHSA-N 0 1 451.532 6.517 1 0 JKAFMN O=C1C[C@H](c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc54)CC3)c2N1 ZINC000003948572 562930597 /nfs/dbraw/zinc/93/05/97/562930597.db2.gz TWLLJXZOTXAUCG-XMMPIXPASA-N 0 1 468.626 5.135 1 0 JKAFMN O=C(c1ccco1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 ZINC000003955948 562930916 /nfs/dbraw/zinc/93/09/16/562930916.db2.gz OMNZSLBCCMXQFA-UHFFFAOYSA-N 0 1 474.445 5.836 1 0 JKAFMN Cc1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 ZINC000005846546 562935545 /nfs/dbraw/zinc/93/55/45/562935545.db2.gz UTRGJSHDHNVFBM-JOCHJYFZSA-N 0 1 490.954 6.225 1 0 JKAFMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCCCC1 ZINC000008686807 562952946 /nfs/dbraw/zinc/95/29/46/562952946.db2.gz RKMJGHRANJOKPQ-UHFFFAOYSA-N 0 1 494.617 5.439 3 0 JKAFMN O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1Cl ZINC000013489820 562968960 /nfs/dbraw/zinc/96/89/60/562968960.db2.gz KBNNPXYGOKKTQE-UHFFFAOYSA-N 0 1 482.207 6.711 1 0 JKAFMN C[S@](=O)c1ccc(CCCSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000013491679 562969560 /nfs/dbraw/zinc/96/95/60/562969560.db2.gz NYZUGZXTJSSTMK-WJOKGBTCSA-N 0 1 451.592 5.740 1 0 JKAFMN FC(F)(F)c1cccc(O[C@@H](CCN2CCN(c3nsc4ccccc43)CC2)c2ccccc2)c1 ZINC000013530536 562972273 /nfs/dbraw/zinc/97/22/73/562972273.db2.gz MXSLYDIPZRPFLW-DEOSSOPVSA-N 0 1 497.586 6.648 1 0 JKAFMN FC(F)(F)c1cccc(O[C@H](CCN2CCN(c3nsc4ccccc43)CC2)c2ccccc2)c1 ZINC000013530540 562972275 /nfs/dbraw/zinc/97/22/75/562972275.db2.gz MXSLYDIPZRPFLW-XMMPIXPASA-N 0 1 497.586 6.648 1 0 JKAFMN Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(CN(C)C)n3)sc2c1 ZINC000013536593 562972749 /nfs/dbraw/zinc/97/27/49/562972749.db2.gz WRAFACGJDBYILN-UHFFFAOYSA-N 0 1 451.983 5.711 1 0 JKAFMN O=S(=O)(Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1)c1ccccc1 ZINC000013560450 562975316 /nfs/dbraw/zinc/97/53/16/562975316.db2.gz BDKOCMNWFUTONP-UHFFFAOYSA-N 0 1 455.539 5.747 1 0 JKAFMN O=C1c2ccc([O-])cc2O[C@H](c2ccc(OCC[NH+]3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000013560486 562975412 /nfs/dbraw/zinc/97/54/12/562975412.db2.gz AETJFEZDSLASSU-IXCJQBJRSA-N 0 1 459.542 5.063 1 0 JKAFMN O=C1NCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2N1c1c(Cl)cccc1Cl ZINC000013588791 562977736 /nfs/dbraw/zinc/97/77/36/562977736.db2.gz YKJQSWZBPMGFKP-UHFFFAOYSA-N 0 1 482.776 5.809 1 0 JKAFMN COC(=O)c1cccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674703 562983132 /nfs/dbraw/zinc/98/31/32/562983132.db2.gz MMYPNFIVQCPGLC-UHFFFAOYSA-N 0 1 497.639 6.573 1 0 JKAFMN CNc1cccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674705 562983166 /nfs/dbraw/zinc/98/31/66/562983166.db2.gz ADSZJIOMJZXYGA-UHFFFAOYSA-N 0 1 468.645 6.828 1 0 JKAFMN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1ccccc1C(F)(F)F)c1ccccc1 ZINC000013737277 562986111 /nfs/dbraw/zinc/98/61/11/562986111.db2.gz GROFTRWCPJCEQB-SANMLTNESA-N 0 1 497.605 7.605 1 0 JKAFMN COc1ccc(C(OCC[N@H+]2CCC[C@H](C(=O)[O-])C2)(c2ccc(F)cc2)c2ccc(F)cc2)cc1 ZINC000013737908 562986339 /nfs/dbraw/zinc/98/63/39/562986339.db2.gz GWNRSBOBHVFWSC-FQEVSTJZSA-N 0 1 481.539 5.079 1 0 JKAFMN Cc1c(CCN2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)c3ccccc3)cc3c2n1CCC3 ZINC000013740429 562986690 /nfs/dbraw/zinc/98/66/90/562986690.db2.gz LPAZSLIJHCVLRR-UHFFFAOYSA-N 0 1 478.640 5.195 1 0 JKAFMN COc1cc(C(=O)C(F)(F)F)ccc1OCCCN1CCC(c2noc3cc(F)ccc32)CC1 ZINC000013740862 562986933 /nfs/dbraw/zinc/98/69/33/562986933.db2.gz BNRQVDABANQSQW-UHFFFAOYSA-N 0 1 480.458 5.369 1 0 JKAFMN c1ccc(Oc2cccc(CO[C@@H]3C4CCN(CC4)[C@@H]3C(c3ccccc3)c3ccccc3)c2)cc1 ZINC000013744495 562987811 /nfs/dbraw/zinc/98/78/11/562987811.db2.gz OKIXEUMIQOKHID-CZNDPXEESA-N 0 1 475.632 7.290 1 0 JKAFMN Brc1ccccc1CO[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000013744479 562987842 /nfs/dbraw/zinc/98/78/42/562987842.db2.gz UNKSVANIANTVBC-KAYWLYCHSA-N 0 1 462.431 6.261 1 0 JKAFMN FC(F)(F)c1ccc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)cc1 ZINC000013744499 562987927 /nfs/dbraw/zinc/98/79/27/562987927.db2.gz GBGJHGBFMCNNKU-KAYWLYCHSA-N 0 1 451.532 6.517 1 0 JKAFMN Clc1cc(Cl)cc(CO[C@@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000013744509 562987991 /nfs/dbraw/zinc/98/79/91/562987991.db2.gz VLLJECVRBGSGCF-KAYWLYCHSA-N 0 1 452.425 6.805 1 0 JKAFMN CCCS(=O)(=O)Nc1cccc([C@@H](c2c(O)cc([C@H](CC)Cc3ccccc3)oc2=O)C2CC2)c1 ZINC000013756574 562988702 /nfs/dbraw/zinc/98/87/02/562988702.db2.gz GTGPHAUFYVHIIY-IBVKSMDESA-N 0 1 495.641 5.775 1 0 JKAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760923 562989629 /nfs/dbraw/zinc/98/96/29/562989629.db2.gz RQWLRANAAJAQLD-IEUSDUHPSA-N 0 1 484.612 5.104 1 0 JKAFMN COCCOCOc1ccc(Cc2cccc(-c3c(O)[nH]c4cc(Cl)ccc4c3=O)c2)cc1 ZINC000013775727 562990800 /nfs/dbraw/zinc/99/08/00/562990800.db2.gz KCPGVVWDVXRNMS-UHFFFAOYSA-N 0 1 465.933 5.144 1 0 JKAFMN COCCOCOc1ccc(Cc2cccc(-c3c(O)c4ccc(Cl)cc4[nH]c3=O)c2)cc1 ZINC000013775727 562990801 /nfs/dbraw/zinc/99/08/01/562990801.db2.gz KCPGVVWDVXRNMS-UHFFFAOYSA-N 0 1 465.933 5.144 1 0 JKAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1C[C@@H](C)CCC ZINC000013780880 562991948 /nfs/dbraw/zinc/99/19/48/562991948.db2.gz UNLIOLURVUTCAJ-ONLLFZDPSA-N 0 1 488.669 5.139 1 0 JKAFMN COc1ccccc1N1CCN(CCCc2cc(Cl)ccc2OCCc2ccccc2)CC1 ZINC000013795806 562993133 /nfs/dbraw/zinc/99/31/33/562993133.db2.gz YUISEVXRRGOSEQ-UHFFFAOYSA-N 0 1 465.037 5.725 1 0 JKAFMN O=C(c1cccc2ccccc21)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803064 562994630 /nfs/dbraw/zinc/99/46/30/562994630.db2.gz TWLKTJKXGJEQLC-UHFFFAOYSA-N 0 1 458.565 5.893 1 0 JKAFMN COc1cc(C(C)=O)ccc1OCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013824924 562998219 /nfs/dbraw/zinc/99/82/19/562998219.db2.gz HJRAUNMHERBPJG-UHFFFAOYSA-N 0 1 479.567 6.099 1 0 JKAFMN O=S(=O)(CCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000013824992 562998270 /nfs/dbraw/zinc/99/82/70/562998270.db2.gz YNBVFYLJEABHGQ-UHFFFAOYSA-N 0 1 469.597 5.673 1 0 JKAFMN COc1ccc(SC[C@@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1 ZINC000013829862 562999182 /nfs/dbraw/zinc/99/91/82/562999182.db2.gz KZKWTMMRPCTLNF-AREMUKBSSA-N 0 1 474.670 5.176 1 0 JKAFMN O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1cc(Cl)cc(Cl)c1 ZINC000013830473 562999240 /nfs/dbraw/zinc/99/92/40/562999240.db2.gz AYSGADRWJBYRMA-UHFFFAOYSA-N 0 1 460.700 6.378 1 0 JKAFMN c1nc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCc3nn[nH]n3)c2)o1 ZINC000013834184 563000854 /nfs/dbraw/zinc/00/08/54/563000854.db2.gz GKFVMIJTBWZDAE-UHFFFAOYSA-N 0 1 462.469 5.423 1 0 JKAFMN COc1ccccc1N1CCN(CC[C@H](Oc2cccc3ccccc32)c2cccs2)CC1 ZINC000013861772 563002607 /nfs/dbraw/zinc/00/26/07/563002607.db2.gz MTHGYQOEWSGLNG-MHZLTWQESA-N 0 1 458.627 6.242 1 0 JKAFMN COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1 ZINC000013861697 563002614 /nfs/dbraw/zinc/00/26/14/563002614.db2.gz DKAXYCXGSBKEAV-VWLOTQADSA-N 0 1 470.535 6.046 1 0 JKAFMN CCCCCC1(CCCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c3cc(C)ccc3[nH]c21 ZINC000013863929 563003659 /nfs/dbraw/zinc/00/36/59/563003659.db2.gz UNVJHXJVNFPUCI-HHHXNRCGSA-N 0 1 468.689 8.109 1 0 JKAFMN O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013864333 563003905 /nfs/dbraw/zinc/00/39/05/563003905.db2.gz VGBOISIRCIDEGP-UHFFFAOYSA-N 0 1 476.611 6.044 1 0 JKAFMN O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013864328 563003966 /nfs/dbraw/zinc/00/39/66/563003966.db2.gz MUAYITOFLINYIL-UHFFFAOYSA-N 0 1 480.574 5.793 1 0 JKAFMN O=C1C[C@@H](c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc54)CC3)c2N1 ZINC000013976034 563004931 /nfs/dbraw/zinc/00/49/31/563004931.db2.gz TWLLJXZOTXAUCG-DEOSSOPVSA-N 0 1 468.626 5.135 1 0 JKAFMN Cc1cccc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)[nH]c21 ZINC000013982100 563005256 /nfs/dbraw/zinc/00/52/56/563005256.db2.gz ZSOLMBHGDASGLC-UHFFFAOYSA-N 0 1 458.525 6.726 1 0 JKAFMN Cn1c2ccc(-c3[nH]c(-c4cccs4)nc3-c3cccc(OC(F)(F)F)c3)cc2n(C)c1=O ZINC000014958482 563008131 /nfs/dbraw/zinc/00/81/31/563008131.db2.gz FYXYFFJEYBXPSH-UHFFFAOYSA-N 0 1 470.476 5.561 1 0 JKAFMN O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc21 ZINC000014962007 563008459 /nfs/dbraw/zinc/00/84/59/563008459.db2.gz ABOBTXLSWCANMO-UHFFFAOYSA-N 0 1 497.642 7.081 1 0 JKAFMN Cc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022925539 563017683 /nfs/dbraw/zinc/01/76/83/563017683.db2.gz JUDLOGIXXXCULG-NSCUHMNNSA-N 0 1 462.584 5.710 1 0 JKAFMN CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN3CCN(C)CC3)c2)CCCC1 ZINC000022937360 563019006 /nfs/dbraw/zinc/01/90/06/563019006.db2.gz MAZSHSLMMRLBNW-UHFFFAOYSA-N 0 1 490.736 6.314 1 0 JKAFMN Fc1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccc(F)cc2)cc1 ZINC000022938576 563019180 /nfs/dbraw/zinc/01/91/80/563019180.db2.gz NFGAPEVEHRVFEJ-UHFFFAOYSA-N 0 1 456.602 5.383 1 0 JKAFMN Fc1ccc(C(OCCN2C[C@H]3CC[C@@H](C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1 ZINC000022940899 563019736 /nfs/dbraw/zinc/01/97/36/563019736.db2.gz POOIGJPESWBTGB-HNRBIFIRSA-N 0 1 487.594 5.901 1 0 JKAFMN CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCN(C(=O)CN3CCCCC3)C=C21 ZINC000026259010 563024674 /nfs/dbraw/zinc/02/46/74/563024674.db2.gz BSRZWKSPSYIBBD-HWBMXIPRSA-N 0 1 482.709 6.558 1 0 JKAFMN CCCCOc1ccc(S(=O)(=O)N(CC2CCCCC2)[C@H](c2cnc[nH]2)c2ccccc2)cc1 ZINC000026266794 563024852 /nfs/dbraw/zinc/02/48/52/563024852.db2.gz BBNCBANWAAELAF-MHZLTWQESA-N 0 1 481.662 5.949 1 0 JKAFMN C[C@H](c1ccc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)N1CCN(C2CCCCC2)CC1 ZINC000026379982 563026654 /nfs/dbraw/zinc/02/66/54/563026654.db2.gz AHUKWGFWYLCACE-JOCHJYFZSA-N 0 1 468.707 5.828 1 0 JKAFMN CNc1ccc(-c2[nH]c(-c3ccc(C=CC(=O)OC)cc3)nc2-c2ccc(N(C)C)cc2)cc1 ZINC000026576724 563030694 /nfs/dbraw/zinc/03/06/94/563030694.db2.gz YZYOMODRPCNSPS-CNHKJKLMSA-N 0 1 452.558 5.705 1 0 JKAFMN CCN(CC)c1ccc(-c2nc(-c3ccc(C=CC(=O)OC)cc3)[nH]c2-c2ccc(N)cc2)cc1 ZINC000026577862 563030929 /nfs/dbraw/zinc/03/09/29/563030929.db2.gz FALPJRPQXFIQGD-UFWORHAWSA-N 0 1 466.585 6.025 1 0 JKAFMN CNc1ccc(-c2[nH]c(-c3ccc(C=CC(=O)OC)cc3)nc2-c2ccc(NC(C)C)cc2)cc1 ZINC000026578118 563031033 /nfs/dbraw/zinc/03/10/33/563031033.db2.gz HFFSLJFATRUCSK-CNHKJKLMSA-N 0 1 466.585 6.459 1 0 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PVOGDCKYSMHVGO-UHFFFAOYSA-N 0 1 461.447 5.569 1 0 JKAFMN CCCCN1C(=O)[C@H](CC(C)(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000053244139 563205441 /nfs/dbraw/zinc/20/54/41/563205441.db2.gz OEHXYHBWSHDLSO-SANMLTNESA-N 0 1 491.676 5.377 1 0 JKAFMN CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1 ZINC000058506816 563206801 /nfs/dbraw/zinc/20/68/01/563206801.db2.gz XQGOSGUJZCQEOJ-UHFFFAOYSA-N 0 1 491.607 5.388 1 0 JKAFMN CCCn1c(C)c(C(=O)NCCCN2CCN(c3cccc4cccnc43)CC2)cc1-c1ccccc1 ZINC000058574734 563207547 /nfs/dbraw/zinc/20/75/47/563207547.db2.gz WYBQEAZJHLUAGT-UHFFFAOYSA-N 0 1 495.671 5.364 1 0 JKAFMN CCCn1c(C)c(C(=O)N(C)CCCN2CCN(c3cccc(C)c3C)CC2)cc1-c1ccccc1 ZINC000058631793 563208517 /nfs/dbraw/zinc/20/85/17/563208517.db2.gz IEWFOUIWCVNBEV-UHFFFAOYSA-N 0 1 486.704 5.775 1 0 JKAFMN Cc1cccnc1[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000061904775 563210239 /nfs/dbraw/zinc/21/02/39/563210239.db2.gz LVUQJXPLJCHPSX-VWLOTQADSA-N 0 1 451.973 5.300 3 0 JKAFMN 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1 0 endogenous,in-man JKAFMN CC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1 ZINC000000594989 562918300 /nfs/dbraw/zinc/91/83/00/562918300.db2.gz PSQQJYVAJZSKPM-UHFFFAOYSA-N 0 1 487.413 6.116 1 0 JKAFMN O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1 ZINC000000832262 562919104 /nfs/dbraw/zinc/91/91/04/562919104.db2.gz ILJZPYKOBIVELE-UHFFFAOYSA-N 0 1 482.359 5.050 3 0 JKAFMN O=C([O-])COc1cccc(C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000001486497 562920214 /nfs/dbraw/zinc/92/02/14/562920214.db2.gz WVTUDMXKOFCUFN-XMMPIXPASA-N 0 1 454.526 5.809 1 0 JKAFMN FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000003798584 562928369 /nfs/dbraw/zinc/92/83/69/562928369.db2.gz LFFPDSZQTVWQEP-ICSRJNTNSA-N 0 1 485.432 5.160 1 0 JKAFMN FC(F)(F)c1cc(CO[C@H]2CCC[N@H+](Cc3nnn[n-]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000003798584 562928370 /nfs/dbraw/zinc/92/83/70/562928370.db2.gz LFFPDSZQTVWQEP-ICSRJNTNSA-N 0 1 485.432 5.160 1 0 JKAFMN 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COc1ccc(NC(=O)c2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000028870714 563084269 /nfs/dbraw/zinc/08/42/69/563084269.db2.gz RHDKBXMTRYDIST-UHFFFAOYSA-N 0 1 485.776 5.709 1 0 JKAFMN COc1ccc2nccc([C@@H]3CN([C@@H]4CCCCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892440 563085278 /nfs/dbraw/zinc/08/52/78/563085278.db2.gz ICBYBDKMACZOTP-ZBLYBZFDSA-N 0 1 470.573 5.273 1 0 JKAFMN CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)C[C@H](C)c3ccco3)sc21 ZINC000028901674 563086134 /nfs/dbraw/zinc/08/61/34/563086134.db2.gz OHECYBQYNPYFOO-KRWDZBQOSA-N 0 1 498.048 5.495 1 0 JKAFMN CCN(CC)C(=O)c1cccc2nc(-c3n[nH]c4ncc(-c5cncc6ccccc65)cc43)[nH]c21 ZINC000028950083 563086935 /nfs/dbraw/zinc/08/69/35/563086935.db2.gz WALDVLHIHTVOPR-UHFFFAOYSA-N 0 1 461.529 5.198 1 0 JKAFMN Fc1ccc(C[C@@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccn2)C3)cc1 ZINC000029128118 563096048 /nfs/dbraw/zinc/09/60/48/563096048.db2.gz ZJBUZFTUQSSYEH-LJAQVGFWSA-N 0 1 468.551 5.620 1 0 JKAFMN CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccc(Cl)cc4)[nH]c3-c3ccccc3)cc21 ZINC000029130663 563097016 /nfs/dbraw/zinc/09/70/16/563097016.db2.gz MRTDMTBQTBCJDJ-UHFFFAOYSA-N 0 1 492.004 5.582 1 0 JKAFMN Cc1cc([O-])cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2 ZINC000029215330 563098686 /nfs/dbraw/zinc/09/86/86/563098686.db2.gz AHXXHWFYNAUTSS-XRKRLSELSA-N 0 1 473.569 5.371 1 0 JKAFMN COc1cc([C@@H]2C(=O)c3ccc([O-])cc3O[C@@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)ccc1O ZINC000029218837 563098777 /nfs/dbraw/zinc/09/87/77/563098777.db2.gz HOVJTHCFFRUYFF-XRKRLSELSA-N 0 1 489.568 5.071 1 0 JKAFMN Cc1cc([C@@H]2C(=O)c3ccc([O-])cc3O[C@@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc(C)c1O ZINC000029219011 563098804 /nfs/dbraw/zinc/09/88/04/563098804.db2.gz GLJYIOVHFSESHE-POURPWNDSA-N 0 1 487.596 5.680 1 0 JKAFMN CCc1cc([O-])cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2 ZINC000029218651 563098815 /nfs/dbraw/zinc/09/88/15/563098815.db2.gz YGWROZRRAWJTFM-PQHLKRTFSA-N 0 1 487.596 5.625 1 0 JKAFMN CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)OCC)cc1 ZINC000029547073 563105977 /nfs/dbraw/zinc/10/59/77/563105977.db2.gz NOIGSKNWPPIMOZ-XSFVSMFZSA-N 0 1 452.576 5.223 1 0 JKAFMN C[N@H+]1CCCC[C@H]1CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1 ZINC000032251660 563109653 /nfs/dbraw/zinc/10/96/53/563109653.db2.gz HKEPPBSAECZRMA-NSHDSACASA-N 0 1 469.631 5.568 1 0 JKAFMN COc1cc(=O)oc(C2[C@@H](c3ccccc3)[C@@H](c3ccccc3)[C@@H]2c2cc(OC)cc(=O)o2)c1 ZINC000032255412 563109684 /nfs/dbraw/zinc/10/96/84/563109684.db2.gz HXQHFAZJCRQKPB-KXSOJQAOSA-N 0 1 456.494 5.059 1 0 JKAFMN O[C@H]1C[C@H]2CCCCCC[C@@H]3CC[N@H+]4CCC[C@@H](CCCCCC[C@@H]5CCN(C1)[C@H]2O5)[C@@H]4O3 ZINC000032296408 563109712 /nfs/dbraw/zinc/10/97/12/563109712.db2.gz GZPZPDSNGIBVLB-SIOWMNFYSA-N 0 1 462.719 5.306 1 0 JKAFMN CCC(=O)C(CCCCOc1ccc(OCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC ZINC000033494080 563110634 /nfs/dbraw/zinc/11/06/34/563110634.db2.gz PKFZTIBEPZRBTA-UHFFFAOYSA-N 0 1 460.611 5.544 1 0 JKAFMN c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@@H]3CCCc4cccnc43)cc2)nc1 ZINC000034049449 563111899 /nfs/dbraw/zinc/11/18/99/563111899.db2.gz YPTODVXKEJXEET-GDLZYMKVSA-N 0 1 488.639 5.723 1 0 JKAFMN O=S(=O)(Nc1cc(F)c(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl ZINC000034248492 563112697 /nfs/dbraw/zinc/11/26/97/563112697.db2.gz QETXNFTVAKZKBG-UHFFFAOYSA-N 0 1 482.147 6.427 1 0 JKAFMN O=C([O-])[C@@H](c1ccccc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000034324860 563113278 /nfs/dbraw/zinc/11/32/78/563113278.db2.gz DWNROPYUHGRJJG-HSZRJFAPSA-N 0 1 463.405 5.127 1 0 JKAFMN O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000034802207 563115965 /nfs/dbraw/zinc/11/59/65/563115965.db2.gz PPZQHODYVASSTK-UHFFFAOYSA-N 0 1 481.974 5.552 1 0 JKAFMN NC(=O)C(CCC1(N2CC(Oc3cccc(O)c3)C2)CCCC1)(c1ccccc1)c1ccccc1 ZINC000034984676 563117768 /nfs/dbraw/zinc/11/77/68/563117768.db2.gz TWXXXRKOWRJDCO-UHFFFAOYSA-N 0 1 470.613 5.020 1 0 JKAFMN C[NH+]1CCN([C@H]2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)[O-])cc4n3C2)CC1 ZINC000035939959 563121479 /nfs/dbraw/zinc/12/14/79/563121479.db2.gz KJZBMVNHANPLFP-JOCHJYFZSA-N 0 1 473.617 5.063 1 0 JKAFMN Cc1ccc([C@H](c2ccccc2)N2CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000035936409 563121488 /nfs/dbraw/zinc/12/14/88/563121488.db2.gz QVLIXEZADCIAGA-YTTGMZPUSA-N 0 1 489.663 6.510 1 0 JKAFMN FC(F)(F)c1cc(COC[C@@]2(c3ccccc3)CC[C@H](N3CCOCC3)C2)cc(C(F)(F)F)c1 ZINC000035985533 563121764 /nfs/dbraw/zinc/12/17/64/563121764.db2.gz KNSNLGZARQKZRO-XZOQPEGZSA-N 0 1 487.484 6.064 1 0 JKAFMN CCCO[C@@H]1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1 ZINC000037858304 563130837 /nfs/dbraw/zinc/13/08/37/563130837.db2.gz FBTDGBLSXBQYMX-HHHXNRCGSA-N 0 1 496.659 5.865 1 0 JKAFMN O=C1NC[C@H](c2ccc(C(F)(F)F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2 ZINC000038147576 563131818 /nfs/dbraw/zinc/13/18/18/563131818.db2.gz FTOXYKIABNPIDL-HSZRJFAPSA-N 0 1 474.542 6.000 1 0 JKAFMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccccc4Cl)cc3[nH]2)cc1)c1ccccc1 ZINC000038147872 563131872 /nfs/dbraw/zinc/13/18/72/563131872.db2.gz WXYBOTTVAAHCJT-UHFFFAOYSA-N 0 1 466.928 6.388 1 0 JKAFMN Cc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(NC(=O)c4ccccc4Cl)cc3[nH]2)cc1 ZINC000038147875 563131894 /nfs/dbraw/zinc/13/18/94/563131894.db2.gz OQNXRKFQEIPFTF-UHFFFAOYSA-N 0 1 480.955 6.696 1 0 JKAFMN FC(F)(F)c1cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c(-c2cccs2)c1 ZINC000038157643 563132840 /nfs/dbraw/zinc/13/28/40/563132840.db2.gz WQGRXFDLFXNGAX-UHFFFAOYSA-N 0 1 497.468 6.051 1 0 JKAFMN Cc1ccc([C@H](c2ccccc2)N2CCN(C(=O)CN(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000038217840 563133400 /nfs/dbraw/zinc/13/34/00/563133400.db2.gz DKVOGZPCCPBBPU-XIFFEERXSA-N 0 1 489.663 6.375 1 0 JKAFMN COc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000040391448 563137815 /nfs/dbraw/zinc/13/78/15/563137815.db2.gz WJOBMOSDDUOLKK-UHFFFAOYSA-N 0 1 451.010 5.335 1 0 in-vitro JKAFMN CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)cc2C)n1 ZINC000040394796 563138899 /nfs/dbraw/zinc/13/88/99/563138899.db2.gz ATRPQMWXVVIWMO-UHFFFAOYSA-N 0 1 491.477 6.320 1 0 JKAFMN O=C([O-])c1ccc(CC[N@H+]2CCC[C@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1 ZINC000040420496 563141368 /nfs/dbraw/zinc/14/13/68/563141368.db2.gz FRDXADDOEBJNOD-VWLOTQADSA-N 0 1 483.568 5.951 1 0 JKAFMN C[C@H](Nc1nccc(-c2nc(Cc3cccc(C(N)=O)c3)[nH]c2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000040421016 563141460 /nfs/dbraw/zinc/14/14/60/563141460.db2.gz LLGLPQHCTKPHSI-SFHVURJKSA-N 0 1 492.558 5.536 1 0 JKAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)[O-] ZINC000040422963 563142074 /nfs/dbraw/zinc/14/20/74/563142074.db2.gz APDFSHNXNLFEDO-HSZRJFAPSA-N 0 1 464.389 5.194 1 0 JKAFMN CCC(=O)N1CCC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 ZINC000040429538 563143350 /nfs/dbraw/zinc/14/33/50/563143350.db2.gz GXVJMQIXARBHKG-AREMUKBSSA-N 0 1 469.467 5.632 1 0 JKAFMN CC(=O)c1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040504767 563144816 /nfs/dbraw/zinc/14/48/16/563144816.db2.gz PGWSNCZLOJOPQN-UHFFFAOYSA-N 0 1 479.567 5.584 1 0 JKAFMN COc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000040848785 563149691 /nfs/dbraw/zinc/14/96/91/563149691.db2.gz PXVPRODQEGDLBS-UHFFFAOYSA-N 0 1 484.562 5.700 1 0 in-vitro JKAFMN FC(F)(F)c1ccc(N2CCc3c2nccc3-n2ccc(-c3nccs3)n2)c(C(F)(F)F)c1 ZINC000040862053 563150276 /nfs/dbraw/zinc/15/02/76/563150276.db2.gz IFJJHWCRWCRRTG-UHFFFAOYSA-N 0 1 481.425 6.123 1 0 JKAFMN CC1(C)C(c2nc3cccc(C(N)=O)c3[nH]2)=C(c2cccc3c4ccccc4oc32)C(C)(C)N1O ZINC000040865901 563151065 /nfs/dbraw/zinc/15/10/65/563151065.db2.gz GNHIBNRNGHOUND-UHFFFAOYSA-N 0 1 466.541 5.734 1 0 JKAFMN CNCc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000040873320 563151695 /nfs/dbraw/zinc/15/16/95/563151695.db2.gz PPCJYXSWSWBJEU-UHFFFAOYSA-N 0 1 477.412 6.192 1 0 JKAFMN O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc(-c3ccc(C(F)(F)F)cn3)o2)CC1 ZINC000040891580 563153086 /nfs/dbraw/zinc/15/30/86/563153086.db2.gz BQLFNNIHBFLFOT-UHFFFAOYSA-N 0 1 493.913 5.173 1 0 JKAFMN O=C(O[C@@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1)c1ccccc1 ZINC000040899463 563154518 /nfs/dbraw/zinc/15/45/18/563154518.db2.gz SAOGAVQSKSNUKX-IBGZPJMESA-N 0 1 496.394 5.262 1 0 JKAFMN CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000040933565 563156874 /nfs/dbraw/zinc/15/68/74/563156874.db2.gz BYIAYENVBGBGEU-MRXNPFEDSA-N 0 1 468.548 7.095 1 0 JKAFMN C[N@H+](Cc1ccc(C(=O)[O-])cc1)C[C@H]1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040933643 563156934 /nfs/dbraw/zinc/15/69/34/563156934.db2.gz JIPOFIWAMSCXGA-RUZDIDTESA-N 0 1 487.600 5.102 1 0 JKAFMN CN(C)CCC[N@@H+]1CC[C@H]2Cn3c4cc(C(=O)[O-])ccc4c(C4CCCCC4)c3-c3ccccc3[C@@H]21 ZINC000040934278 563157351 /nfs/dbraw/zinc/15/73/51/563157351.db2.gz VLXGRNUMGPFVST-MUAVYFROSA-N 0 1 485.672 6.383 1 0 JKAFMN CN(C)CCC[N@H+]1CC[C@H]2Cn3c4cc(C(=O)[O-])ccc4c(C4CCCCC4)c3-c3ccccc3[C@@H]21 ZINC000040934278 563157352 /nfs/dbraw/zinc/15/73/52/563157352.db2.gz VLXGRNUMGPFVST-MUAVYFROSA-N 0 1 485.672 6.383 1 0 JKAFMN CN(C)CC[N@H+]1CC[C@H]2Cn3c4cc(C(=O)[O-])ccc4c(C4CCCCC4)c3-c3ccccc3[C@@H]21 ZINC000040936189 563157926 /nfs/dbraw/zinc/15/79/26/563157926.db2.gz VZDIJKIIPJBCSR-RBISFHTESA-N 0 1 471.645 5.992 1 0 JKAFMN C[NH+](C)CCN1CC[C@H]2Cn3c4cc(C(=O)[O-])ccc4c(C4CCCCC4)c3-c3ccccc3[C@@H]21 ZINC000040936189 563157928 /nfs/dbraw/zinc/15/79/28/563157928.db2.gz VZDIJKIIPJBCSR-RBISFHTESA-N 0 1 471.645 5.992 1 0 JKAFMN CCO[C@H](Cc1ccc(OCCC[N@@H+]2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040950276 563159396 /nfs/dbraw/zinc/15/93/96/563159396.db2.gz OBLLJVOXHWIASZ-XMMPIXPASA-N 0 1 477.523 5.296 1 0 JKAFMN Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc32)CC1 ZINC000040955706 563160677 /nfs/dbraw/zinc/16/06/77/563160677.db2.gz CMKDKQAMZWVGKC-UHFFFAOYSA-N 0 1 456.638 5.200 1 0 JKAFMN CCOC(=O)N1CCC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 ZINC000040972677 563161385 /nfs/dbraw/zinc/16/13/85/563161385.db2.gz JJIYEGDBRNLQID-SANMLTNESA-N 0 1 485.466 5.851 1 0 JKAFMN O=c1ccc(-n2ccc3ccccc32)nn1CCCCCCN1CCN(c2ccccc2Cl)CC1 ZINC000040972921 563161419 /nfs/dbraw/zinc/16/14/19/563161419.db2.gz CISIZNQAICWCSU-UHFFFAOYSA-N 0 1 490.051 5.223 1 0 JKAFMN Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)c(C)c2)o1 ZINC000040975401 563161882 /nfs/dbraw/zinc/16/18/82/563161882.db2.gz HSCYIVKNKNXHIF-UHFFFAOYSA-N 0 1 495.627 5.329 1 0 JKAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3cccc(Cl)c3Cl)CC2)cc1)C(=O)[O-] ZINC000042891782 563163618 /nfs/dbraw/zinc/16/36/18/563163618.db2.gz SSJHLUNKPQNOJW-JOCHJYFZSA-N 0 1 464.389 5.194 1 0 JKAFMN CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(-c2ccccc2)cc1 ZINC000043012230 563164167 /nfs/dbraw/zinc/16/41/67/563164167.db2.gz CVXDBXOPGFCWRM-MUUNZHRXSA-N 0 1 474.564 6.768 1 0 JKAFMN CC(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(-c2ccccc2)cc1 ZINC000043012233 563164184 /nfs/dbraw/zinc/16/41/84/563164184.db2.gz CVXDBXOPGFCWRM-NDEPHWFRSA-N 0 1 474.564 6.768 1 0 JKAFMN Cc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1 ZINC000043024659 563165359 /nfs/dbraw/zinc/16/53/59/563165359.db2.gz REZVMBRTPXAZNR-UHFFFAOYSA-N 0 1 462.621 6.801 1 0 JKAFMN O=C(c1ccccc1)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(F)cc1 ZINC000043060908 563165704 /nfs/dbraw/zinc/16/57/04/563165704.db2.gz FZXYPRQEWNRMAC-AREMUKBSSA-N 0 1 478.527 6.534 1 0 JKAFMN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(OC(F)(F)F)cc1 ZINC000043067544 563166164 /nfs/dbraw/zinc/16/61/64/563166164.db2.gz FZLHTLQECIZBNL-UHFFFAOYSA-N 0 1 456.492 5.724 1 0 JKAFMN CS(=O)(=O)Nc1ccccc1-c1ccc2nc(C=Cc3ccc(C(F)(F)F)cc3)[nH]c2c1 ZINC000043175496 563168134 /nfs/dbraw/zinc/16/81/34/563168134.db2.gz DOPAAWGONQMHIP-MDWZMJQESA-N 0 1 457.477 5.791 1 0 JKAFMN CC(C)(C)c1ccc2nc(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)[nH]c2c1 ZINC000045167114 563173050 /nfs/dbraw/zinc/17/30/50/563173050.db2.gz KONAJGVCWPLREN-UHFFFAOYSA-N 0 1 451.492 6.476 1 0 JKAFMN CCOc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)ccc1-c1nc2cc(Cl)ccc2[nH]1 ZINC000045167359 563173128 /nfs/dbraw/zinc/17/31/28/563173128.db2.gz AWQIYOVPJIEJGI-OAQYLSRUSA-N 0 1 474.992 5.286 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)c5cnccc5C(F)(F)F)c4)cc3)[nH]c21 ZINC000045167737 563173361 /nfs/dbraw/zinc/17/33/61/563173361.db2.gz ARAVXWZYGKCYHZ-UHFFFAOYSA-N 0 1 472.470 6.871 1 0 JKAFMN CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1 ZINC000045168643 563173807 /nfs/dbraw/zinc/17/38/07/563173807.db2.gz JBROQEWWBIMUFW-UHFFFAOYSA-N 0 1 494.526 6.857 1 0 JKAFMN CCOc1cc(C(=O)NCCN(CC)c2cccc(C)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000045186908 563174300 /nfs/dbraw/zinc/17/43/00/563174300.db2.gz AGYORZZJXIIAHH-UHFFFAOYSA-N 0 1 477.008 5.847 1 0 JKAFMN Clc1ccc2nc(-c3csc(-c4cc(Cl)ccc4OCc4ccccc4)n3)[nH]c2c1 ZINC000045187747 563174562 /nfs/dbraw/zinc/17/45/62/563174562.db2.gz MJMZUZUCJLPQNN-UHFFFAOYSA-N 0 1 452.366 7.239 1 0 JKAFMN O=C(NCc1ccc(F)cc1)Nc1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1 ZINC000045188726 563174977 /nfs/dbraw/zinc/17/49/77/563174977.db2.gz LTIYSFMFOSZWMK-UHFFFAOYSA-N 0 1 454.480 6.497 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)Nc5ccc(Cl)cc5)c4)c3)[nH]c21 ZINC000045189049 563175100 /nfs/dbraw/zinc/17/51/00/563175100.db2.gz MTTLPYQDZNWZOJ-UHFFFAOYSA-N 0 1 452.945 7.503 1 0 JKAFMN O=C(NCc1cccc(F)c1)Nc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000045189267 563175168 /nfs/dbraw/zinc/17/51/68/563175168.db2.gz DPTJVRWHUIHHPZ-UHFFFAOYSA-N 0 1 454.480 6.497 1 0 JKAFMN CC(=O)Nc1nc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)cs1 ZINC000045189678 563175298 /nfs/dbraw/zinc/17/52/98/563175298.db2.gz MWNXQLFMSVOJKX-UHFFFAOYSA-N 0 1 471.517 5.703 1 0 JKAFMN c1sc(CN2CCCCC2)nc1-c1ccc2c(c1)nccc2Nc1ccc(Oc2ccccn2)cc1 ZINC000045190084 563175414 /nfs/dbraw/zinc/17/54/14/563175414.db2.gz FEPORZONLKZELW-UHFFFAOYSA-N 0 1 493.636 7.275 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)Nc5ccc(Cl)cc5)c4)s3)[nH]c21 ZINC000045190609 563175513 /nfs/dbraw/zinc/17/55/13/563175513.db2.gz BWFZJKISKKBEIS-UHFFFAOYSA-N 0 1 458.974 7.564 1 0 JKAFMN CCOc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000045191002 563175686 /nfs/dbraw/zinc/17/56/86/563175686.db2.gz DHFSMINUKMJICC-UHFFFAOYSA-N 0 1 473.882 6.231 1 0 JKAFMN CCC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(OCC[NH+]3CCCCC3)c2)cc1 ZINC000045193839 563176747 /nfs/dbraw/zinc/17/67/47/563176747.db2.gz RLZMFFYVEHDBSP-UHFFFAOYSA-N 0 1 465.059 5.693 1 0 JKAFMN CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)o1 ZINC000045194184 563176982 /nfs/dbraw/zinc/17/69/82/563176982.db2.gz OAZOKZILUZXCEE-UHFFFAOYSA-N 0 1 479.024 5.854 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4cccc(Cl)c4)cs3)C2)cc1 ZINC000045194720 563177184 /nfs/dbraw/zinc/17/71/84/563177184.db2.gz BSYLHDDLKAERKA-VWLOTQADSA-N 0 1 481.105 7.151 1 0 JKAFMN CN1CCN(Cc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1 ZINC000045195932 563177713 /nfs/dbraw/zinc/17/77/13/563177713.db2.gz JUEQVYIZHAIUAA-UHFFFAOYSA-N 0 1 466.589 5.504 1 0 JKAFMN NC(=O)c1cccc(C(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1 ZINC000045202653 563178898 /nfs/dbraw/zinc/17/88/98/563178898.db2.gz HYYANCGBOQXVGM-UHFFFAOYSA-N 0 1 450.473 5.387 1 0 JKAFMN c1cc(-c2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)sc1-c1nc2ccccc2[nH]1 ZINC000045209685 563179219 /nfs/dbraw/zinc/17/92/19/563179219.db2.gz XERKMETVRLTAGU-UHFFFAOYSA-N 0 1 465.626 5.671 1 0 JKAFMN Cc1cnc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c2)cn1 ZINC000045210679 563179460 /nfs/dbraw/zinc/17/94/60/563179460.db2.gz SWCFMCWLUNDVLU-UHFFFAOYSA-N 0 1 479.487 6.328 1 0 JKAFMN Fc1ccc2nc(-c3cccc(-c4cccc(CNCc5cnn(-c6ccccc6)n5)c4)c3)[nH]c2c1 ZINC000045210976 563179536 /nfs/dbraw/zinc/17/95/36/563179536.db2.gz LNBONJSECRBAHN-UHFFFAOYSA-N 0 1 474.543 5.907 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)NCc5ccc(F)cc5)c4)cc3)[nH]c21 ZINC000045228824 563180575 /nfs/dbraw/zinc/18/05/75/563180575.db2.gz WDCVRUZPIVKDEK-UHFFFAOYSA-N 0 1 450.517 6.666 1 0 JKAFMN Cc1cccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)c1 ZINC000045229414 563180811 /nfs/dbraw/zinc/18/08/11/563180811.db2.gz WVBDODZMFCIWAO-UHFFFAOYSA-N 0 1 486.497 7.868 1 0 JKAFMN CC(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045230603 563181164 /nfs/dbraw/zinc/18/11/64/563181164.db2.gz ORISIPVHXVWGBO-QHCPKHFHSA-N 0 1 450.623 6.462 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CNC(=O)c5ccc(O)cc5)c4)c3)[nH]c21 ZINC000045230309 563181257 /nfs/dbraw/zinc/18/12/57/563181257.db2.gz ZIJDNLBZMHPUPU-UHFFFAOYSA-N 0 1 476.536 5.279 1 0 JKAFMN CCN(CC)C(=O)c1ccc(N(c2cccc(C=O)c2)C2CCN(Cc3ccccc3)CC2)cc1 ZINC000045259816 563183139 /nfs/dbraw/zinc/18/31/39/563183139.db2.gz LYNLSHMBYBRFTN-UHFFFAOYSA-N 0 1 469.629 5.784 1 0 JKAFMN Cc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)[C@@H](C)CN5CCOCC5)cc4)c3)nc21 ZINC000045301234 563185792 /nfs/dbraw/zinc/18/57/92/563185792.db2.gz URLKZUHRYSQTDV-FQEVSTJZSA-N 0 1 454.574 5.112 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)[C@@H](C)CN5CCOCC5)cc4)c3)[nH]c21 ZINC000045301234 563185794 /nfs/dbraw/zinc/18/57/94/563185794.db2.gz URLKZUHRYSQTDV-FQEVSTJZSA-N 0 1 454.574 5.112 1 0 JKAFMN COC1CCC(C(=O)Nc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)CC1 ZINC000045301462 563185797 /nfs/dbraw/zinc/18/57/97/563185797.db2.gz ZOMHJBSMKRZDJF-UHFFFAOYSA-N 0 1 493.529 7.059 1 0 JKAFMN CN1CCN(c2ccc(Nc3c(C(N)=O)cnc4cc(-c5ccoc5)ccc43)cc2C(F)(F)F)CC1 ZINC000045302615 563186512 /nfs/dbraw/zinc/18/65/12/563186512.db2.gz RYNHOTIHHRSKTK-UHFFFAOYSA-N 0 1 495.505 5.108 1 0 JKAFMN O=C(Nc1ccsc1)Nc1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1 ZINC000045302911 563186809 /nfs/dbraw/zinc/18/68/09/563186809.db2.gz TWRZNSILNCJCCP-UHFFFAOYSA-N 0 1 478.499 7.621 1 0 JKAFMN O=C(Nc1ccccc1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045303226 563187183 /nfs/dbraw/zinc/18/71/83/563187183.db2.gz HEINLGGJOHAVOF-UHFFFAOYSA-N 0 1 472.470 7.560 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(C(=O)NCc5ccccc5S(C)(=O)=O)cc4)c3)[nH]c21 ZINC000045303195 563187226 /nfs/dbraw/zinc/18/72/26/563187226.db2.gz STIZRVWACXJEOH-UHFFFAOYSA-N 0 1 495.604 5.539 1 0 JKAFMN O=C(Nc1ccccc1)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000045321982 563188390 /nfs/dbraw/zinc/18/83/90/563188390.db2.gz HNGGSCKOVIJIIY-UHFFFAOYSA-N 0 1 472.470 7.560 1 0 JKAFMN O=C(Nc1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1)Nc1ccc(Cl)c(Cl)c1 ZINC000045322956 563188653 /nfs/dbraw/zinc/18/86/53/563188653.db2.gz JNZKVTVNAPFPPP-UHFFFAOYSA-N 0 1 491.353 7.987 1 0 JKAFMN O=C(NC1CCN(Cc2ccsc2)CC1)c1ccc(-c2cccc(C(F)(F)F)c2)s1 ZINC000045323111 563188740 /nfs/dbraw/zinc/18/87/40/563188740.db2.gz MLXQGMSCRWNIHM-UHFFFAOYSA-N 0 1 450.551 5.890 1 0 JKAFMN O=C(Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1)c1csnn1 ZINC000045323249 563188773 /nfs/dbraw/zinc/18/87/73/563188773.db2.gz QAFMNZCLFQQMTJ-UHFFFAOYSA-N 0 1 465.460 6.020 1 0 JKAFMN O=C(NC[C@H]1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccc(F)c2)cs1 ZINC000045323075 563188787 /nfs/dbraw/zinc/18/87/87/563188787.db2.gz OYSVHZCQBNCSJG-QGZVFWFLSA-N 0 1 462.512 5.825 1 0 JKAFMN COc1cc(OC)c(OC)cc1CN1CCC2(CN(Cc3ccc(Cl)c(Cl)c3)C(=O)O2)CC1 ZINC000045324580 563189218 /nfs/dbraw/zinc/18/92/18/563189218.db2.gz PRQIEMGYZSFGTB-UHFFFAOYSA-N 0 1 495.403 5.006 1 0 JKAFMN COc1ccc(C[NH2+]CC(C)(C)c2nc(-c3ccc(Cl)c([O-])c3)c(-c3ccncc3)[nH]2)cc1 ZINC000045335596 563190044 /nfs/dbraw/zinc/19/00/44/563190044.db2.gz JJQOTKQRBZLPFH-UHFFFAOYSA-N 0 1 462.981 5.574 1 0 JKAFMN COc1ccc(C[NH2+]CC(C)(C)c2nc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)[nH]2)cc1 ZINC000045335596 563190045 /nfs/dbraw/zinc/19/00/45/563190045.db2.gz JJQOTKQRBZLPFH-UHFFFAOYSA-N 0 1 462.981 5.574 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045337817 563190625 /nfs/dbraw/zinc/19/06/25/563190625.db2.gz ZQAAWHXQAJIKPK-QHCPKHFHSA-N 0 1 464.650 6.636 1 0 JKAFMN Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(F)ccc3[O-])cc12 ZINC000045351726 563191924 /nfs/dbraw/zinc/19/19/24/563191924.db2.gz GRMBXYBGEBAHFY-NRFANRHFSA-N 0 1 468.532 5.394 1 0 JKAFMN Cc1ccc([C@@H](c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000045365776 563192982 /nfs/dbraw/zinc/19/29/82/563192982.db2.gz PSEHTODILBVIHC-UUWRZZSWSA-N 0 1 488.675 6.759 1 0 JKAFMN COC(=O)CSc1nc(-c2ccnc(N[C@H](C)c3ccccc3)c2)c(-c2ccc(F)cc2)[nH]1 ZINC000045498812 563196280 /nfs/dbraw/zinc/19/62/80/563196280.db2.gz ACMGPDQAZWGVDG-MRXNPFEDSA-N 0 1 462.550 5.716 1 0 JKAFMN CCO[C@@H](Cc1ccc(OCC[N@@H+]2CC=C(c3cc(Cl)ccc3Cl)CC2)cc1)C(=O)[O-] ZINC000045506156 563196399 /nfs/dbraw/zinc/19/63/99/563196399.db2.gz REVYCIWOXCOREK-QHCPKHFHSA-N 0 1 464.389 5.194 1 0 JKAFMN O=C(Nc1cccc(-c2cn3ccnc3c(Nc3ccncc3)n2)c1)Nc1cccc(C(F)(F)F)c1 ZINC000049032569 563197979 /nfs/dbraw/zinc/19/79/79/563197979.db2.gz JRMCNSWAKAFNPS-UHFFFAOYSA-N 0 1 489.461 6.198 1 0 JKAFMN CCCn1c(C)c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc1-c1ccccc1 ZINC000049034232 563198383 /nfs/dbraw/zinc/19/83/83/563198383.db2.gz JYVCNVVSFMTWGQ-UHFFFAOYSA-N 0 1 479.068 5.469 1 0 JKAFMN FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc54)nc3)[nH]c2c1 ZINC000049034531 563198446 /nfs/dbraw/zinc/19/84/46/563198446.db2.gz KGMMJCMTTLXJLR-UHFFFAOYSA-N 0 1 455.469 5.380 1 0 JKAFMN Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)CCc4ccncc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049037170 563199156 /nfs/dbraw/zinc/19/91/56/563199156.db2.gz LJWMJRPJLDORHV-UHFFFAOYSA-N 0 1 475.946 5.792 1 0 JKAFMN Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)CCc4cccnc4)c(C(F)(F)F)nc32)c(C)c1 ZINC000049037649 563199289 /nfs/dbraw/zinc/19/92/89/563199289.db2.gz INWHTOAZEGAKRX-UHFFFAOYSA-N 0 1 475.946 5.792 1 0 JKAFMN COc1ccccc1N1CCN(C[C@@H](O)CO[C@@H](c2ccccc2)c2cccc3ccccc32)CC1 ZINC000049054466 563200488 /nfs/dbraw/zinc/20/04/88/563200488.db2.gz VNELQZNOOIFCFU-NEEKEDPPSA-N 0 1 482.624 5.138 1 0 JKAFMN O=C1Nc2ccc(Cl)cc2[C@]12N[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@]21CCCCC1=O 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/nfs/dbraw/zinc/20/20/61/563202061.db2.gz URAZCHOJYYOFNM-NYHPBOSBSA-N 0 1 468.940 7.002 1 0 JKAFMN O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccncc2)CC1 ZINC000049112581 563202474 /nfs/dbraw/zinc/20/24/74/563202474.db2.gz VJHPESATXUYLSR-UHFFFAOYSA-N 0 1 452.961 5.255 1 0 JKAFMN CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4cnccc4[nH]3)c3ccccc23)n1 ZINC000049802199 563204022 /nfs/dbraw/zinc/20/40/22/563204022.db2.gz QHQWGJPISLNJMT-UHFFFAOYSA-N 0 1 460.501 5.541 1 0 JKAFMN CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1 ZINC000049802199 563204023 /nfs/dbraw/zinc/20/40/23/563204023.db2.gz QHQWGJPISLNJMT-UHFFFAOYSA-N 0 1 460.501 5.541 1 0 JKAFMN CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@H]2N3C)cc1 ZINC000052968935 563204938 /nfs/dbraw/zinc/20/49/38/563204938.db2.gz WKDFOVDLOVYRAJ-DGPALRBDSA-N 0 1 469.629 6.403 1 0 in-vivo JKAFMN O=c1cc(CCc2ccc3c(c2)OCO3)[nH]n1[C@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000058506739 563206792 /nfs/dbraw/zinc/20/67/92/563206792.db2.gz XUZLGRCIUWTPPH-QFBILLFUSA-N 0 1 499.411 5.443 1 0 JKAFMN CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1 ZINC000058609396 563208483 /nfs/dbraw/zinc/20/84/83/563208483.db2.gz NCVQBIQQTNMSSG-UHFFFAOYSA-N 0 1 473.617 5.249 1 0 JKAFMN C[C@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](Cc2ccccc2)CC1 ZINC000059687981 563209159 /nfs/dbraw/zinc/20/91/59/563209159.db2.gz QAYFVNCGVVULCG-JOCHJYFZSA-N 0 1 485.643 7.488 1 0 JKAFMN CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 ZINC000061902971 563210054 /nfs/dbraw/zinc/21/00/54/563210054.db2.gz XSSRMCSHLCYGFH-UHFFFAOYSA-N 0 1 477.971 5.171 3 0 JKAFMN N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)Nc2ccccc2Cc2ccccc2)n1 ZINC000061903799 563210099 /nfs/dbraw/zinc/21/00/99/563210099.db2.gz ZJQWQRBZVZXXCU-OAQYLSRUSA-N 0 1 496.558 6.639 3 0 JKAFMN O=C(N[C@@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000061904109 563210135 /nfs/dbraw/zinc/21/01/35/563210135.db2.gz AIRRKTKDHZABGM-QHCPKHFHSA-N 0 1 488.941 5.267 3 0 JKAFMN COc1ccc(C[C@@H](N)c2csc(NC(=O)Nc3ccccc3Cc3ccccc3)n2)cc1 ZINC000061906649 563210534 /nfs/dbraw/zinc/21/05/34/563210534.db2.gz SYHJZJGJSPUZSE-JOCHJYFZSA-N 0 1 458.587 5.629 3 0 JKAFMN COc1cc(NC(=O)Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)cc(OC)c1OC ZINC000061907126 563210552 /nfs/dbraw/zinc/21/05/52/563210552.db2.gz GQHGCXPQNXAETL-OAHLLOKOSA-N 0 1 496.511 5.074 3 0 JKAFMN O=C(NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1N2Cc1ccco1)c1cccs1 ZINC000061921176 563210923 /nfs/dbraw/zinc/21/09/23/563210923.db2.gz IKUCIMWVZCMIFY-RXFWQSSRSA-N 0 1 454.595 6.115 3 0 JKAFMN C/C1=C/[C@@H]2[C@@H](CC[C@@]3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](CC(C)C)[C@@H]3CC1)C2(C)C ZINC000100772891 571817121 /nfs/dbraw/zinc/81/71/21/571817121.db2.gz AGTXIGWLMDUUMQ-IALNQKPQSA-N 0 1 454.607 6.412 1 0 endogenous,in-man JKAFMN O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2 ZINC000100764256 581101522 /nfs/dbraw/zinc/10/15/22/581101522.db2.gz PZBIYZSZFJEYLQ-XMMPIXPASA-N 0 1 485.646 5.621 1 0 JKAFMN COc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](c5ccccc5)CC4)[C@@]3([O-])C(F)(F)F)n2)cc1 ZINC000016957522 556188579 /nfs/dbraw/zinc/18/85/79/556188579.db2.gz PMPAMSURRMCKHB-LYHRCORUSA-N 0 1 473.520 5.830 2 0 JKAFMN O=C([O-])COc1cccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000001486496 562920233 /nfs/dbraw/zinc/92/02/33/562920233.db2.gz WVTUDMXKOFCUFN-DEOSSOPVSA-N 0 1 454.526 5.809 1 0 JKAFMN O=C(c1c2ccc(O)cc2sc1-c1ccc([O-])c(F)c1)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000001902639 562924050 /nfs/dbraw/zinc/92/40/50/562924050.db2.gz SXNATFXZAWSPSE-UHFFFAOYSA-N 0 1 491.584 6.214 1 0 JKAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCOCCN2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1 ZINC000003786087 562927889 /nfs/dbraw/zinc/92/78/89/562927889.db2.gz SFXNBCLCFHXQSF-LJQANCHMSA-N 0 1 463.405 5.043 1 0 JKAFMN COc1ccc(CN[C@@H](CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1 ZINC000003793023 562928219 /nfs/dbraw/zinc/92/82/19/562928219.db2.gz DYORENMOYLYMBP-MHZLTWQESA-N 0 1 459.634 6.595 1 0 JKAFMN Clc1ccc2ccc(C=Cc3cccc(CN4CCc5cccc(OCc6nn[nH]n6)c54)c3)nc2c1 ZINC000003812014 562928783 /nfs/dbraw/zinc/92/87/83/562928783.db2.gz HRXMIPYORYDWBM-YRNVUSSQSA-N 0 1 494.986 5.713 1 0 JKAFMN COc1ccccc1CN1CC2(C1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2 ZINC000003956043 562930926 /nfs/dbraw/zinc/93/09/26/562930926.db2.gz QTSXEDWCJYLEDL-UHFFFAOYSA-N 0 1 486.456 5.471 1 0 JKAFMN COc1ccc(-c2nc(CN3CCC(C(=O)N[C@H]4CCCc5ccccc54)CC3)c(C)o2)cc1OC ZINC000004034718 562931963 /nfs/dbraw/zinc/93/19/63/562931963.db2.gz MWTSUKHWPXHRNU-DEOSSOPVSA-N 0 1 489.616 5.073 3 0 JKAFMN CC[C@H](C)c1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 ZINC000004642479 562933584 /nfs/dbraw/zinc/93/35/84/562933584.db2.gz VMSGLMJNCOIKRS-NSHDSACASA-N 0 1 498.424 5.374 1 0 JKAFMN O=C1C(=CCc2ccco2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1 ZINC000005800927 562934819 /nfs/dbraw/zinc/93/48/19/562934819.db2.gz FFVWHYZGHHGCCU-IWIPYMOSSA-N 0 1 476.561 6.227 1 0 JKAFMN CCN1CC[C@@](O)(c2ccc(Oc3ccccc3)cc2)[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 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c1ccc(CCc2cc(NCc3cccc4ccccc43)nc(NCc3cccc4ccccc43)n2)cc1 ZINC000040430742 563143666 /nfs/dbraw/zinc/14/36/66/563143666.db2.gz ZGHGMEFVECKKSK-UHFFFAOYSA-N 0 1 494.642 7.792 1 0 JKAFMN COc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000040861397 563150072 /nfs/dbraw/zinc/15/00/72/563150072.db2.gz PDJGHIHQAXZDDF-UHFFFAOYSA-N 0 1 465.037 5.725 1 0 in-vitro JKAFMN CCOC(=O)C1CCN([C@@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)CC1 ZINC000040894842 563153713 /nfs/dbraw/zinc/15/37/13/563153713.db2.gz DURBQXQTMNMQGT-QHCPKHFHSA-N 0 1 483.406 5.370 1 0 JKAFMN O=C(O[C@H](CNCc1ccc(Cl)c(Cl)c1)CNc1cc(=O)c2ccccc2[nH]1)c1ccccc1 ZINC000040899466 563154522 /nfs/dbraw/zinc/15/45/22/563154522.db2.gz SAOGAVQSKSNUKX-LJQANCHMSA-N 0 1 496.394 5.262 1 0 JKAFMN CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(N[C@H](C)C3CCCCC3)c2)[nH]1 ZINC000040919127 563156558 /nfs/dbraw/zinc/15/65/58/563156558.db2.gz MTTMKCUNIYFZNR-OAHLLOKOSA-N 0 1 460.569 7.260 1 0 JKAFMN C[N@@H+](Cc1ccc(C(=O)[O-])cc1)C1CCC(Nc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)CC1 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SSJHLUNKPQNOJW-QFIPXVFZSA-N 0 1 464.389 5.194 1 0 JKAFMN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000043012141 563164210 /nfs/dbraw/zinc/16/42/10/563164210.db2.gz HKBZWCBLPWFHTQ-UHFFFAOYSA-N 0 1 483.039 7.146 1 0 JKAFMN O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043015797 563164489 /nfs/dbraw/zinc/16/44/89/563164489.db2.gz ITPKSFPOKCAQLA-INIZCTEOSA-N 0 1 497.863 5.101 1 0 JKAFMN COc1ccccc1Oc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1 ZINC000043024771 563165461 /nfs/dbraw/zinc/16/54/61/563165461.db2.gz VGNNIFNQPBNSMB-UHFFFAOYSA-N 0 1 494.619 6.627 1 0 JKAFMN O=C(c1ccccc1)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(F)cc1 ZINC000043060910 563165739 /nfs/dbraw/zinc/16/57/39/563165739.db2.gz FZXYPRQEWNRMAC-SANMLTNESA-N 0 1 478.527 6.534 1 0 JKAFMN CCOC(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2[C@@H]2CCCN2C(C)=O)cc1 ZINC000043063197 563165917 /nfs/dbraw/zinc/16/59/17/563165917.db2.gz YHPPDLAYXNIARC-DEOSSOPVSA-N 0 1 470.529 5.277 1 0 JKAFMN 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JKAFMN CCn1c(C)c(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc1-c1ccccc1 ZINC000049052779 563200227 /nfs/dbraw/zinc/20/02/27/563200227.db2.gz CVCPNOHIUOTCKW-UHFFFAOYSA-N 0 1 458.650 5.042 1 0 JKAFMN Cc1c(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(-c2ccccc2)n1CC(C)C ZINC000049054307 563200362 /nfs/dbraw/zinc/20/03/62/563200362.db2.gz NPPZKYSUKSUQHL-UHFFFAOYSA-N 0 1 486.704 5.678 1 0 JKAFMN COc1cccc(N2CCN(C[C@@H](O)CO[C@H](c3ccccc3)c3cccc4ccccc43)CC2)c1 ZINC000049054150 563200400 /nfs/dbraw/zinc/20/04/00/563200400.db2.gz XBKCDFABLBETPL-DLFZDVPBSA-N 0 1 482.624 5.138 1 0 JKAFMN COc1ccccc1N1CCN(C[C@H](O)CO[C@@H](c2ccccc2)c2cccc3ccccc32)CC1 ZINC000049054463 563200455 /nfs/dbraw/zinc/20/04/55/563200455.db2.gz VNELQZNOOIFCFU-HVNZXBJASA-N 0 1 482.624 5.138 1 0 JKAFMN O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccn2)CC1 ZINC000049071730 563201435 /nfs/dbraw/zinc/20/14/35/563201435.db2.gz KMXFQKSPGKRQKR-UHFFFAOYSA-N 0 1 452.961 5.255 1 0 JKAFMN Oc1ccc(C2=Nc3ccccc3O[C@H](c3ccc(Cl)cc3)C2=CNc2ccc(Cl)cc2)cc1 ZINC000049089807 563202022 /nfs/dbraw/zinc/20/20/22/563202022.db2.gz YUBUUXRMKJUEGW-AZUOUTSGSA-N 0 1 487.386 7.950 1 0 JKAFMN Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(-c3cccs3)cc2)cc1 ZINC000049802582 563204040 /nfs/dbraw/zinc/20/40/40/563204040.db2.gz XCWSZAIIJPYQPI-UHFFFAOYSA-N 0 1 457.599 5.244 1 0 JKAFMN Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000049803162 563204105 /nfs/dbraw/zinc/20/41/05/563204105.db2.gz VCUCMWCIDIOBTA-UHFFFAOYSA-N 0 1 451.570 5.183 1 0 JKAFMN Clc1cccc(N2CCN(CCCCNc3ccc(-c4ccccc4)cn3)CC2)c1Cl ZINC000058582929 563207901 /nfs/dbraw/zinc/20/79/01/563207901.db2.gz WRUSBTCFXKDYJC-UHFFFAOYSA-N 0 1 455.433 6.070 1 0 JKAFMN Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1 ZINC000059110274 563208792 /nfs/dbraw/zinc/20/87/92/563208792.db2.gz ZKWAXFOIXSJGTJ-NRFANRHFSA-N 0 1 470.964 5.211 1 0 JKAFMN O=C(N[C@H](c1ccsc1)c1ccccc1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1 ZINC000061908958 563210850 /nfs/dbraw/zinc/21/08/50/563210850.db2.gz KVTXSVAXRDTGNF-DEOSSOPVSA-N 0 1 489.468 6.052 3 0 JKAFMN Cc1ncoc1C(=O)NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1N2Cc1ccco1 ZINC000061921159 563210910 /nfs/dbraw/zinc/21/09/10/563210910.db2.gz AKHAUXLXMOMURR-RXFWQSSRSA-N 0 1 453.542 5.350 3 0 JKAFMN COc1ccc(-c2csc(N3[NH2+]C4=C(C[C@H](c5ccccc5)CC4)[C@]3([O-])C(F)(F)F)n2)cc1 ZINC000035999487 523168116 /nfs/dbraw/zinc/16/81/16/523168116.db2.gz PMPAMSURRMCKHB-FHJLPGHOSA-N 0 1 473.520 5.830 2 0 JKAFMN CC[C@@H](C)c1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 ZINC000001540814 562920843 /nfs/dbraw/zinc/92/08/43/562920843.db2.gz VMSGLMJNCOIKRS-LLVKDONJSA-N 0 1 498.424 5.374 1 0 JKAFMN O=C([O-])COc1cccc2c1CCC[C@@H]2[N@H+]1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000001544784 562920922 /nfs/dbraw/zinc/92/09/22/562920922.db2.gz RIEYXRPBTRTFGV-UIOOFZCWSA-N 0 1 494.591 6.687 1 0 JKAFMN COCC=Cc1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 ZINC000001546481 562921070 /nfs/dbraw/zinc/92/10/70/562921070.db2.gz JTIKWSPOTCLPOS-VOTSOKGWSA-N 0 1 452.602 6.202 1 0 JKAFMN FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000003798586 562928434 /nfs/dbraw/zinc/92/84/34/562928434.db2.gz IEYWODZRHHRXAA-GOTSBHOMSA-N 0 1 483.452 7.240 1 0 JKAFMN CCN(CCNC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1)c1ccccc1 ZINC000004056795 562932028 /nfs/dbraw/zinc/93/20/28/562932028.db2.gz IUIWEVQPPHYHKU-UHFFFAOYSA-N 0 1 481.040 5.158 3 0 JKAFMN O=C(c1cnccn1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 ZINC000004238088 562932783 /nfs/dbraw/zinc/93/27/83/562932783.db2.gz YGYBXXDHJQONLC-UHFFFAOYSA-N 0 1 486.460 5.033 1 0 JKAFMN O=C(c1csnn1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 ZINC000004238001 562932854 /nfs/dbraw/zinc/93/28/54/562932854.db2.gz DQRFGKGHSJOHIK-UHFFFAOYSA-N 0 1 492.489 5.094 1 0 JKAFMN CCN1CC[C@](O)(c2ccc(Oc3ccccc3)cc2)[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 ZINC000005822603 562935114 /nfs/dbraw/zinc/93/51/14/562935114.db2.gz VZAAVPMTYOEAIJ-CDZUIXILSA-N 0 1 493.603 6.684 1 0 JKAFMN CC(C)(C)c1nc(-c2ccc(F)cc2F)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)(C)C)c3c2)[nH]1 ZINC000006718463 562938327 /nfs/dbraw/zinc/93/83/27/562938327.db2.gz VARJPFSKJXYTIT-UHFFFAOYSA-N 0 1 487.576 5.228 1 0 JKAFMN CCC[N@H+](Cc1oc([N-]c2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1 ZINC000013587350 562977070 /nfs/dbraw/zinc/97/70/70/562977070.db2.gz IHNKLXUVJQETDQ-UHFFFAOYSA-N 0 1 456.723 7.019 1 0 JKAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)cc(-c3cccc(Cl)c3)c2c1 ZINC000013489482 562968717 /nfs/dbraw/zinc/96/87/17/562968717.db2.gz BSFBSBUVPRPQFW-AREMUKBSSA-N 0 1 475.379 5.486 1 0 JKAFMN Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2[nH]c(=O)cc(-c3cccc(Cl)c3)c2c1 ZINC000013489483 562968731 /nfs/dbraw/zinc/96/87/31/562968731.db2.gz BSFBSBUVPRPQFW-SANMLTNESA-N 0 1 475.379 5.486 1 0 JKAFMN O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)c(Cl)c1 ZINC000013489821 562968952 /nfs/dbraw/zinc/96/89/52/562968952.db2.gz SHDCLKPYVMBGAS-UHFFFAOYSA-N 0 1 482.207 6.711 1 0 JKAFMN CC(c1ccc([S@@](=O)C(C)C)cc1)=C1CCN(C2CCN(C(=O)c3cccc(C)c3N)CC2)CC1 ZINC000013492461 562969798 /nfs/dbraw/zinc/96/97/98/562969798.db2.gz XJRLOGFGFIUPDO-PGUFJCEWSA-N 0 1 493.717 5.267 1 0 JKAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Oc3ccccc3)c2)CC1 ZINC000013526318 562971491 /nfs/dbraw/zinc/97/14/91/562971491.db2.gz WZBDKFBWHQBNSS-WUKNDPDISA-N 0 1 485.628 5.219 1 0 JKAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(-c3ccccc3)cc2)CC1 ZINC000013526295 562971495 /nfs/dbraw/zinc/97/14/95/562971495.db2.gz JOCSRIUJRNEKRZ-OBGWFSINSA-N 0 1 469.629 5.094 1 0 JKAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Oc3ccccc3)cc2)CC1 ZINC000013526299 562971555 /nfs/dbraw/zinc/97/15/55/562971555.db2.gz VSWBBUWHPLHOIX-OBGWFSINSA-N 0 1 485.628 5.219 1 0 JKAFMN FC(F)(F)c1ccc(O[C@@H](CCN2CCN(c3nsc4ccccc43)CC2)c2ccccc2)cc1 ZINC000013530604 562972212 /nfs/dbraw/zinc/97/22/12/562972212.db2.gz RPOZUIGORSHZLP-DEOSSOPVSA-N 0 1 497.586 6.648 1 0 JKAFMN CC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)Cc4ccccn4)cc3C3=NCCCN23)cc1 ZINC000013555272 562973664 /nfs/dbraw/zinc/97/36/64/562973664.db2.gz HFLSFJBXXQYYBE-UHFFFAOYSA-N 0 1 450.586 5.524 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)C(C)C)c1Cl ZINC000013560320 562975376 /nfs/dbraw/zinc/97/53/76/562975376.db2.gz JWNRJKYXYXPAQY-UHFFFAOYSA-N 0 1 496.010 5.207 1 0 JKAFMN CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br ZINC000013584808 562976297 /nfs/dbraw/zinc/97/62/97/562976297.db2.gz DGJZQKKOYYDIGL-UHFFFAOYSA-N 0 1 459.432 5.993 1 0 JKAFMN CCC[N@@H+](Cc1oc([N-]c2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1 ZINC000013587350 562977068 /nfs/dbraw/zinc/97/70/68/562977068.db2.gz IHNKLXUVJQETDQ-UHFFFAOYSA-N 0 1 456.723 7.019 1 0 JKAFMN Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nncn12 ZINC000013587835 562977432 /nfs/dbraw/zinc/97/74/32/562977432.db2.gz JCOZTPMIDAVRPV-MHZLTWQESA-N 0 1 499.405 5.840 1 0 JKAFMN O[C@@H](COc1cccc2ncccc21)CN1CCC(=C(c2ccccc2)c2ccccc2)CC1 ZINC000013652245 562981745 /nfs/dbraw/zinc/98/17/45/562981745.db2.gz FGYCYFFGOSCENZ-AREMUKBSSA-N 0 1 450.582 5.572 1 0 JKAFMN Cc1ccc(SC[C@H](Cc2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1 ZINC000013661707 562982428 /nfs/dbraw/zinc/98/24/28/562982428.db2.gz NLUNFZLCNBXHOE-MHZLTWQESA-N 0 1 458.671 5.475 3 0 JKAFMN CCCCc1[nH+]cc(/C=C(\Cc2ccc3ccccc3c2)C(=O)[O-])n1Cc1ccccc1Cl ZINC000013728101 562985061 /nfs/dbraw/zinc/98/50/61/562985061.db2.gz NMNQWLAEUNEUDB-JJIBRWJFSA-N 0 1 458.989 6.791 1 0 JKAFMN COC(=O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1 ZINC000013729584 562985119 /nfs/dbraw/zinc/98/51/19/562985119.db2.gz RFRUJMWKDGQHTI-UHFFFAOYSA-N 0 1 487.440 5.635 1 0 JKAFMN O=C([O-])[C@@H]1CCC[N@@H+](CCOC(c2ccc(Cl)c(Cl)c2)c2ccc(Cl)c(Cl)c2)C1 ZINC000013729414 562985130 /nfs/dbraw/zinc/98/51/30/562985130.db2.gz SGRJKZOPMZTOGS-OAHLLOKOSA-N 0 1 477.215 6.203 1 0 JKAFMN CCCN1c2ccccc2C([C@H]2CCC(C)(C)CCN2C)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764009 562990495 /nfs/dbraw/zinc/99/04/95/562990495.db2.gz JURXRRONKJCFBV-RSXGOPAZSA-N 0 1 489.664 5.199 1 0 JKAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCCC(C)C ZINC000013780877 562991922 /nfs/dbraw/zinc/99/19/22/562991922.db2.gz KRZDQCFUWCIWSL-QSEAXJEQSA-N 0 1 488.669 5.139 1 0 JKAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC=C(C)C ZINC000013780887 562991989 /nfs/dbraw/zinc/99/19/89/562991989.db2.gz UIVOXNYELUNDQO-QSEAXJEQSA-N 0 1 486.653 5.059 1 0 JKAFMN O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803090 562994662 /nfs/dbraw/zinc/99/46/62/562994662.db2.gz NKVDSSYZHNHJPX-UHFFFAOYSA-N 0 1 494.620 5.441 1 0 JKAFMN Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1 ZINC000013805880 562995159 /nfs/dbraw/zinc/99/51/59/562995159.db2.gz NCXZEVAISDJVIG-VSGJHWFKSA-N 0 1 488.405 7.573 1 0 JKAFMN CC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)C[C@@H]1Cc1cccc2ccccc21 ZINC000013813391 562996015 /nfs/dbraw/zinc/99/60/15/562996015.db2.gz GNEPJAOLPFUJSS-DEOSSOPVSA-N 0 1 489.417 5.305 1 0 JKAFMN O=C(c1cccc2ccccc21)N1Cc2ccccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813354 562996031 /nfs/dbraw/zinc/99/60/31/562996031.db2.gz MBJJHLJOSUDQLT-HHHXNRCGSA-N 0 1 472.592 5.837 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)(C)C)cc2)c1Br ZINC000013815581 562996366 /nfs/dbraw/zinc/99/63/66/562996366.db2.gz JZKUOZZZEAJPGF-UHFFFAOYSA-N 0 1 498.424 5.158 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2CCc2ccc(C)cc2C)c1Br ZINC000013815857 562996464 /nfs/dbraw/zinc/99/64/64/562996464.db2.gz JLFJTRSJCFZVGY-UHFFFAOYSA-N 0 1 455.399 5.010 1 0 JKAFMN O=C(CCCN1CCN(c2ccccc2F)CC1)NC1c2ccccc2C=Cc2ccccc21 ZINC000013820574 562997547 /nfs/dbraw/zinc/99/75/47/562997547.db2.gz RPDKKJOLQGKVGL-UHFFFAOYSA-N 0 1 455.577 5.118 1 0 JKAFMN O=C(c1c2cc(F)c([O-])cc2sc1-c1ccc(O)cc1)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000013834296 563000952 /nfs/dbraw/zinc/00/09/52/563000952.db2.gz DSODZSDBFKQUST-UHFFFAOYSA-N 0 1 491.584 6.214 1 0 JKAFMN COc1ccccc1N1CCN(CC[C@@H](Oc2cccc3ccccc32)c2cccs2)CC1 ZINC000013861771 563002599 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FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000036323703 563125789 /nfs/dbraw/zinc/12/57/89/563125789.db2.gz HHYXMPLEGVKQIW-FPOVZHCZSA-N 0 1 484.444 5.765 1 0 JKAFMN COc1ccc([C@@](OCC[N@H+]2CCC[C@H](C(=O)[O-])C2)(c2ccccc2)c2cccc(F)c2)cc1F ZINC000036338608 563126356 /nfs/dbraw/zinc/12/63/56/563126356.db2.gz QPLCEYNIPVOVMI-WTYVLRPYSA-N 0 1 481.539 5.079 1 0 JKAFMN O=C1[C@H](Cc2ccccc2)NCCCC[C@@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 ZINC000036383129 563128269 /nfs/dbraw/zinc/12/82/69/563128269.db2.gz DZCPBWBJMMICRI-UIOOFZCWSA-N 0 1 467.440 6.448 3 0 JKAFMN O=C1[C@H](Cc2ccccc2)NCCCC[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 ZINC000036383160 563128281 /nfs/dbraw/zinc/12/82/81/563128281.db2.gz DZCPBWBJMMICRI-IZZNHLLZSA-N 0 1 467.440 6.448 3 0 JKAFMN CCCO[C@H]1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1 ZINC000037858305 563130882 /nfs/dbraw/zinc/13/08/82/563130882.db2.gz FBTDGBLSXBQYMX-MHZLTWQESA-N 0 1 496.659 5.865 1 0 JKAFMN CCCO[C@@H]1CN(C)CCN1c1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1 ZINC000037858322 563130968 /nfs/dbraw/zinc/13/09/68/563130968.db2.gz BRMJAFDCQDQWRJ-HHHXNRCGSA-N 0 1 496.659 5.865 1 0 JKAFMN CCCO[C@H]1CN(C)CCN1c1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1 ZINC000037858323 563131026 /nfs/dbraw/zinc/13/10/26/563131026.db2.gz BRMJAFDCQDQWRJ-MHZLTWQESA-N 0 1 496.659 5.865 1 0 JKAFMN O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2 ZINC000038147561 563131826 /nfs/dbraw/zinc/13/18/26/563131826.db2.gz GMVXWTDIBQXJQT-QHCPKHFHSA-N 0 1 456.552 5.861 1 0 JKAFMN CCC(=O)O[C@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(Cc2ccc(OC)cc2)CC1 ZINC000039239011 563136496 /nfs/dbraw/zinc/13/64/96/563136496.db2.gz NGBKHOCUOBOWPM-FQLXRVMXSA-N 0 1 458.602 5.249 1 0 JKAFMN Cc1ccc(-c2nc3c(cccc3N3CCN(CCOc4cccc5[nH]c(=S)[nH]c54)CC3)[nH]2)cc1 ZINC000040379997 563137381 /nfs/dbraw/zinc/13/73/81/563137381.db2.gz MFKUXMYVLLCVND-UHFFFAOYSA-N 0 1 484.629 5.278 1 0 JKAFMN CC(C)(C)c1ccc(-c2nc3c(cccc3N3CCN(Cc4ccc5c(c4)NCC(=O)N5)CC3)[nH]2)cc1 ZINC000040404969 563139976 /nfs/dbraw/zinc/13/99/76/563139976.db2.gz JKWMGGLQCBTHMW-UHFFFAOYSA-N 0 1 494.643 5.214 1 0 JKAFMN CCCCC1(CCCC)OC(c2ccc(Cl)cc2)=NN1C(=O)NC(=O)c1c(F)cccc1F ZINC000040424366 563142877 /nfs/dbraw/zinc/14/28/77/563142877.db2.gz VFWXQERFIYYWOX-UHFFFAOYSA-N 0 1 477.939 6.239 1 0 JKAFMN CC(C)N1C(=O)CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O ZINC000040425068 563143097 /nfs/dbraw/zinc/14/30/97/563143097.db2.gz MJQWCIMLNQNHQW-AREMUKBSSA-N 0 1 483.450 5.157 1 0 JKAFMN CC(C)CCc1cc(NCc2cccc3ccccc32)nc(NCc2cccc3ccccc32)n1 ZINC000040428894 563143225 /nfs/dbraw/zinc/14/32/25/563143225.db2.gz GZRPWBOVRUSARC-UHFFFAOYSA-N 0 1 460.625 7.596 1 0 JKAFMN CC(C)N(C)c1nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cn4)cc3)cc2[nH]1 ZINC000040429895 563143465 /nfs/dbraw/zinc/14/34/65/563143465.db2.gz FDNKPZZCTRKFKS-UHFFFAOYSA-N 0 1 453.468 5.741 1 0 JKAFMN Cc1cccc(Nc2cc(CN(Cc3ccccc3C(F)(F)F)CC3CCCCC3)[nH]n2)c1C ZINC000040565016 563145478 /nfs/dbraw/zinc/14/54/78/563145478.db2.gz TUIABQQYYVTLCL-UHFFFAOYSA-N 0 1 470.583 7.371 1 0 JKAFMN O=C1NC[C@H](c2ccc(F)cc2)C12CCN(C1(c3cccc(OC(F)(F)F)c3)CCCCC1)CC2 ZINC000040567906 563146134 /nfs/dbraw/zinc/14/61/34/563146134.db2.gz RQXAELXRNCKUCJ-HSZRJFAPSA-N 0 1 490.541 5.880 1 0 JKAFMN Cc1ccc(-c2nc3c(cccc3N3CCN(CCOc4cccc5[nH]c(=S)[nH]c54)CC3)[nH]2)c(C)c1 ZINC000040865579 563150952 /nfs/dbraw/zinc/15/09/52/563150952.db2.gz OQKLDGSKMFCEHK-UHFFFAOYSA-N 0 1 498.656 5.587 1 0 JKAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000040893448 563153506 /nfs/dbraw/zinc/15/35/06/563153506.db2.gz XNEMEIYCTAUEDD-UHFFFAOYSA-N 0 1 496.007 5.223 1 0 JKAFMN CSc1nc(-c2cccc(C(F)(F)F)c2)c(-c2ccnc(NC[C@H](C)c3ccccc3)c2)[nH]1 ZINC000040933563 563156854 /nfs/dbraw/zinc/15/68/54/563156854.db2.gz BYIAYENVBGBGEU-INIZCTEOSA-N 0 1 468.548 7.095 1 0 JKAFMN C[N@@H+](Cc1ccc(C(=O)[O-])cc1)[C@@H]1CCCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000040933637 563156945 /nfs/dbraw/zinc/15/69/45/563156945.db2.gz SZLOJPBRQXHOLB-RUZDIDTESA-N 0 1 487.600 5.102 1 0 JKAFMN O=C([O-])c1ccc(C[N@H+]2CCC[C@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1 ZINC000040934103 563157239 /nfs/dbraw/zinc/15/72/39/563157239.db2.gz UQCXFCLQZQXAFO-DEOSSOPVSA-N 0 1 469.541 5.909 1 0 JKAFMN O=C([O-])c1ccc(C[N@H+]2CC[C@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1 ZINC000040934105 563157265 /nfs/dbraw/zinc/15/72/65/563157265.db2.gz UGEPDKKVEJHVMJ-QHCPKHFHSA-N 0 1 455.514 5.519 1 0 JKAFMN c1cc(CSc2nc3ccc(-c4ccc5[nH]c(SCc6ccncc6)nc5c4)cc3[nH]2)ccn1 ZINC000040937723 563158376 /nfs/dbraw/zinc/15/83/76/563158376.db2.gz SWLMBUWFPXTQDB-UHFFFAOYSA-N 0 1 480.622 6.481 1 0 JKAFMN c1cc(CSc2nc3ccc(-c4ccc5nc(SCc6ccncc6)[nH]c5c4)cc3[nH]2)ccn1 ZINC000040937723 563158378 /nfs/dbraw/zinc/15/83/78/563158378.db2.gz SWLMBUWFPXTQDB-UHFFFAOYSA-N 0 1 480.622 6.481 1 0 JKAFMN c1ccc(CNc2nc(CCc3cccc4ccccc43)cc(NCc3cccc4ccccc43)n2)cc1 ZINC000040952605 563159930 /nfs/dbraw/zinc/15/99/30/563159930.db2.gz WXRWIHUGVKYDOF-UHFFFAOYSA-N 0 1 494.642 7.792 1 0 JKAFMN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc(-c2csc(N)n2)cc1 ZINC000040952530 563159970 /nfs/dbraw/zinc/15/99/70/563159970.db2.gz BGOWMSRXCRUANU-UHFFFAOYSA-N 0 1 497.668 5.367 1 0 JKAFMN c1ccc(CNc2cc(CCc3cccc4ccccc43)nc(NCc3cccc4ccccc43)n2)cc1 ZINC000040953197 563160174 /nfs/dbraw/zinc/16/01/74/563160174.db2.gz MBGLIWHJJBJLPQ-UHFFFAOYSA-N 0 1 494.642 7.792 1 0 JKAFMN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cccnc2c1 ZINC000040976394 563162217 /nfs/dbraw/zinc/16/22/17/563162217.db2.gz NHSWRIHKYBTJHP-UHFFFAOYSA-N 0 1 450.586 5.210 1 0 JKAFMN O=C([O-])[C@@H](c1ccccc1)[N@@H+]1CCC[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000042893666 563163643 /nfs/dbraw/zinc/16/36/43/563163643.db2.gz FLDDBSYUKQDTDX-HOYKHHGWSA-N 0 1 477.432 5.375 1 0 JKAFMN O=C([O-])[C@@H](c1ccccc1)[N@H+]1CCC[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000042893666 563163645 /nfs/dbraw/zinc/16/36/45/563163645.db2.gz FLDDBSYUKQDTDX-HOYKHHGWSA-N 0 1 477.432 5.375 1 0 JKAFMN O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043011672 563164201 /nfs/dbraw/zinc/16/42/01/563164201.db2.gz VYTGODBEAVYNSQ-AWEZNQCLSA-N 0 1 498.756 5.389 1 0 JKAFMN CC(C)=CCc1cc([C@H]2Oc3c(cc(CC=C(C)C)c(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O ZINC000043018138 563164690 /nfs/dbraw/zinc/16/46/90/563164690.db2.gz IKKCPYPLJMVWMP-URLMMPGGSA-N 0 1 476.613 6.301 1 0 in-vitro JKAFMN Cc1csc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1-c1nc2ccccc2s1 ZINC000043021871 563165076 /nfs/dbraw/zinc/16/50/76/563165076.db2.gz NPWPNJVUSDFSSU-UHFFFAOYSA-N 0 1 462.621 6.801 1 0 JKAFMN Fc1ccc2[nH]c(-c3cccc(-c4cccc(CN5CCN(c6cnccn6)CC5)c4)c3)nc2c1 ZINC000045167170 563172994 /nfs/dbraw/zinc/17/29/94/563172994.db2.gz DJQLYRGZVHKBPB-UHFFFAOYSA-N 0 1 464.548 5.148 1 0 JKAFMN CCOc1cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)ccc1-c1nc2cc(Cl)ccc2[nH]1 ZINC000045167361 563173134 /nfs/dbraw/zinc/17/31/34/563173134.db2.gz AWQIYOVPJIEJGI-NRFANRHFSA-N 0 1 474.992 5.286 1 0 JKAFMN CC(=O)Nc1nc(C(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cs1 ZINC000045168081 563173528 /nfs/dbraw/zinc/17/35/28/563173528.db2.gz YHDPDMZOVCURPA-UHFFFAOYSA-N 0 1 471.517 5.703 1 0 JKAFMN CC(C)(C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1 ZINC000045168402 563173625 /nfs/dbraw/zinc/17/36/25/563173625.db2.gz JCOJLRJXLAGZFI-UHFFFAOYSA-N 0 1 462.037 6.236 1 0 JKAFMN Cc1nc(C)n(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)n1 ZINC000045168598 563173809 /nfs/dbraw/zinc/17/38/09/563173809.db2.gz BEBZYCJHDJJACJ-UHFFFAOYSA-N 0 1 490.489 5.763 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)Nc5ccc(F)c(F)c5F)c4)c3)[nH]c21 ZINC000045187361 563174425 /nfs/dbraw/zinc/17/44/25/563174425.db2.gz JUQQWFFGBJWTKX-UHFFFAOYSA-N 0 1 472.470 7.267 1 0 JKAFMN CC(C)(C[NH2+]Cc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccncc2)[nH]1 ZINC000045187346 563174485 /nfs/dbraw/zinc/17/44/85/563174485.db2.gz BZTCOTWAXIQTQY-UHFFFAOYSA-N 0 1 467.400 6.219 1 0 JKAFMN CC(C)(C[NH2+]Cc1ccc(Cl)cc1)c1nc(-c2ccncc2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000045187346 563174487 /nfs/dbraw/zinc/17/44/87/563174487.db2.gz BZTCOTWAXIQTQY-UHFFFAOYSA-N 0 1 467.400 6.219 1 0 JKAFMN Cn1cncc1C(=O)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000045189246 563175190 /nfs/dbraw/zinc/17/51/90/563175190.db2.gz BNYWYDBKCGVVHS-UHFFFAOYSA-N 0 1 461.447 5.902 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)N[C@@H]5C[C@H]5c5ccccc5)c4)c3)[nH]c21 ZINC000045189725 563175288 /nfs/dbraw/zinc/17/52/88/563175288.db2.gz MYQBZMNKLFIFNX-AHKZPQOWSA-N 0 1 458.565 6.883 1 0 JKAFMN Cc1cc(NCC(c2ccccc2)c2ccccc2)nc(NCc2ccc(C(F)(F)F)cc2)n1 ZINC000045189648 563175305 /nfs/dbraw/zinc/17/53/05/563175305.db2.gz IJUGSQZHWOWBFG-UHFFFAOYSA-N 0 1 462.519 6.660 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)N[C@H]5C[C@@H]5c5ccccc5)c4)c3)[nH]c21 ZINC000045189722 563175332 /nfs/dbraw/zinc/17/53/32/563175332.db2.gz MYQBZMNKLFIFNX-VPUSJEBWSA-N 0 1 458.565 6.883 1 0 JKAFMN 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HXSQZJSDFFIASC-AWQFTUOYSA-N 0 1 480.612 6.485 1 0 JKAFMN CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@@H]3c3ccccc3C)[nH]2)c1 ZINC000026984612 563038693 /nfs/dbraw/zinc/03/86/93/563038693.db2.gz DLNZFPDQXJEXTN-AREMUKBSSA-N 0 1 466.647 5.910 1 0 JKAFMN O=c1oc2cc([O-])ccc2c(-c2cccc(OCCCCC[NH+]3CCCCC3)c2)c1-c1ccccc1 ZINC000027077847 563038970 /nfs/dbraw/zinc/03/89/70/563038970.db2.gz JXTJOXVMKOPREE-UHFFFAOYSA-N 0 1 483.608 6.868 1 0 JKAFMN O=C(CCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(-n2ccccc2=O)c(F)c1 ZINC000027205330 563041611 /nfs/dbraw/zinc/04/16/11/563041611.db2.gz SMTWGERLMINIGO-UHFFFAOYSA-N 0 1 492.963 5.806 1 0 JKAFMN O=C(Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(N2CCCC2=O)cc1 ZINC000027212084 563042132 /nfs/dbraw/zinc/04/21/32/563042132.db2.gz ZUSXGOOVZNWGPQ-UHFFFAOYSA-N 0 1 450.951 5.253 1 0 JKAFMN Cc1ccc(S(=O)(=O)Cc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000027324245 563042970 /nfs/dbraw/zinc/04/29/70/563042970.db2.gz IHKDKRYMCIBKJF-SANMLTNESA-N 0 1 492.637 5.829 1 0 JKAFMN Cc1ccc(S(=O)(=O)Cc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000027324239 563043004 /nfs/dbraw/zinc/04/30/04/563043004.db2.gz IHKDKRYMCIBKJF-AREMUKBSSA-N 0 1 492.637 5.829 1 0 JKAFMN FC(F)(F)c1ccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1 ZINC000027525381 563045460 /nfs/dbraw/zinc/04/54/60/563045460.db2.gz GBGJHGBFMCNNKU-SVBPBHIXSA-N 0 1 451.532 6.517 1 0 JKAFMN C[C@@H](C(=O)N(C1CCCCC1)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027554095 563046148 /nfs/dbraw/zinc/04/61/48/563046148.db2.gz HJENFBMQZBVWHY-QFIPXVFZSA-N 0 1 475.117 5.840 1 0 JKAFMN CCCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OCC ZINC000027554540 563046271 /nfs/dbraw/zinc/04/62/71/563046271.db2.gz SJQMSWVGWHTCHU-NRFANRHFSA-N 0 1 473.057 5.187 1 0 JKAFMN O=C(/C=C/c1cccnc1)NCCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000027648502 563048444 /nfs/dbraw/zinc/04/84/44/563048444.db2.gz RROHYJBRIYRRFY-BVEXFFHSSA-N 0 1 489.063 5.052 1 0 JKAFMN O=[S@](c1ccccc1)[C@@H](c1ccccc1)C1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1 ZINC000027895884 563053032 /nfs/dbraw/zinc/05/30/32/563053032.db2.gz SFQVLTFYZUJXAH-FOPBOCKXSA-N 0 1 476.617 5.226 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2sccc2CCc2ccc(C)cc2C)c1Br ZINC000028019258 563055124 /nfs/dbraw/zinc/05/51/24/563055124.db2.gz BSUROEYVKLONPL-UHFFFAOYSA-N 0 1 455.399 5.010 1 0 JKAFMN Cc1ccc(Cl)c(O[C@@H]([C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C2CCCCC2)c1 ZINC000028137907 563057693 /nfs/dbraw/zinc/05/76/93/563057693.db2.gz WUADNUGCSVGPSQ-XNMGPUDCSA-N 0 1 498.067 5.317 1 0 JKAFMN Cc1ccc(Cl)c(O[C@H]([C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C2CCCCC2)c1 ZINC000028137913 563057697 /nfs/dbraw/zinc/05/76/97/563057697.db2.gz WUADNUGCSVGPSQ-VPUSJEBWSA-N 0 1 498.067 5.317 1 0 JKAFMN O=C([O-])C[C@@H](c1cnc[nH]1)[N@@H+](CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028335616 563059954 /nfs/dbraw/zinc/05/99/54/563059954.db2.gz MARYRVHUZOQJMX-NDEPHWFRSA-N 0 1 469.585 6.243 1 0 JKAFMN O=C([O-])C[C@@H](c1c[nH]cn1)[N@H+](CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028335616 563059956 /nfs/dbraw/zinc/05/99/56/563059956.db2.gz MARYRVHUZOQJMX-NDEPHWFRSA-N 0 1 469.585 6.243 1 0 JKAFMN O=C([O-])C[C@@H](c1c[nH]cn1)[N@@H+](CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028335616 563059957 /nfs/dbraw/zinc/05/99/57/563059957.db2.gz MARYRVHUZOQJMX-NDEPHWFRSA-N 0 1 469.585 6.243 1 0 JKAFMN Cc1ccc(Cl)c(OC2([C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)CCCCC2)c1 ZINC000028336527 563060015 /nfs/dbraw/zinc/06/00/15/563060015.db2.gz YHSQFQMXFCKVHU-RUZDIDTESA-N 0 1 484.040 5.071 1 0 JKAFMN O=C([O-])C[C@H](c1c[nH]cn1)N(CC(c1ccccc1)c1ccccc1)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000028345251 563060690 /nfs/dbraw/zinc/06/06/90/563060690.db2.gz PSHRGFIELWHFDG-POURPWNDSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1cnc[nH]1)[N@H+](CC(c1ccccc1)c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000028345251 563060692 /nfs/dbraw/zinc/06/06/92/563060692.db2.gz PSHRGFIELWHFDG-POURPWNDSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1cnc[nH]1)[N@@H+](CC(c1ccccc1)c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000028345251 563060694 /nfs/dbraw/zinc/06/06/94/563060694.db2.gz PSHRGFIELWHFDG-POURPWNDSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1c[nH]cn1)[N@H+](CC(c1ccccc1)c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000028345251 563060696 /nfs/dbraw/zinc/06/06/96/563060696.db2.gz PSHRGFIELWHFDG-POURPWNDSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1c[nH]cn1)[N@@H+](CC(c1ccccc1)c1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000028345251 563060697 /nfs/dbraw/zinc/06/06/97/563060697.db2.gz PSHRGFIELWHFDG-POURPWNDSA-N 0 1 494.639 5.334 1 0 JKAFMN Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCSCC3)cc2)cc1 ZINC000028377118 563062668 /nfs/dbraw/zinc/06/26/68/563062668.db2.gz VYCNOPRACOYUBB-IZZNHLLZSA-N 0 1 481.639 5.493 1 0 JKAFMN CCNC(=O)c1ccc(C(c2ccc(C(C)=O)cc2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028394923 563063763 /nfs/dbraw/zinc/06/37/63/563063763.db2.gz PXRFAVGXXAHIKM-HNRBIFIRSA-N 0 1 468.597 5.861 1 0 JKAFMN COc1cccc([C@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c([nH+]4)NCCC5)ccc32)c1 ZINC000028471906 563065497 /nfs/dbraw/zinc/06/54/97/563065497.db2.gz ISFSENBRVGRPMH-SANMLTNESA-N 0 1 471.557 5.089 1 0 JKAFMN COc1ccc([C@@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c([nH+]4)NCCC5)ccc32)cc1 ZINC000028472104 563065561 /nfs/dbraw/zinc/06/55/61/563065561.db2.gz NXFFLBNDPLJURV-AREMUKBSSA-N 0 1 471.557 5.089 1 0 JKAFMN O=C([O-])C[C@H](c1cccc(Cl)c1)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000028472711 563065624 /nfs/dbraw/zinc/06/56/24/563065624.db2.gz YRCDKPLXZYFHKS-RUZDIDTESA-N 0 1 475.976 5.733 1 0 JKAFMN Cc1cc(C)cc(NC(=O)NC[C@@H](CC(C)C)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000028522398 563066510 /nfs/dbraw/zinc/06/65/10/563066510.db2.gz LWHIDSSHJAZUCB-JOCHJYFZSA-N 0 1 477.480 5.969 1 0 JKAFMN C[C@H]1CCN(C(=O)c2ccccc2)c2c(CCN3CCN(c4nsc5ccccc54)CC3)cccc21 ZINC000028526237 563067823 /nfs/dbraw/zinc/06/78/23/563067823.db2.gz QQARGOMNAXCOKN-QFIPXVFZSA-N 0 1 496.680 5.815 1 0 JKAFMN C[C@@H]1CCN(C(=O)c2ccccc2)c2c(CCN3CCN(c4nsc5ccccc54)CC3)cccc21 ZINC000028526236 563067854 /nfs/dbraw/zinc/06/78/54/563067854.db2.gz QQARGOMNAXCOKN-JOCHJYFZSA-N 0 1 496.680 5.815 1 0 JKAFMN CC(=O)N1CC[C@@H](c2ccccc2)c2cccc(CCN3CCN(c4nsc5ccccc54)CC3)c21 ZINC000028527282 563068079 /nfs/dbraw/zinc/06/80/79/563068079.db2.gz VCDWPVFNXMVFOB-VWLOTQADSA-N 0 1 496.680 5.550 1 0 JKAFMN CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1Br ZINC000028563130 563068967 /nfs/dbraw/zinc/06/89/67/563068967.db2.gz PDRZSZWPFNBXDO-UHFFFAOYSA-N 0 1 450.336 5.952 1 0 JKAFMN CC(C)OCc1ccsc1C(=CCC[N@H+]1CCC[C@@H](C(=O)[O-])C1)c1sccc1COC(C)C ZINC000028566130 563069569 /nfs/dbraw/zinc/06/95/69/563069569.db2.gz QSLPCFCADFJPBB-HXUWFJFHSA-N 0 1 491.719 6.278 1 0 JKAFMN Cc1onc(NC(=O)CCc2ccccc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028567947 563069900 /nfs/dbraw/zinc/06/99/00/563069900.db2.gz LBZNDLGQBYKQHS-UHFFFAOYSA-N 0 1 472.385 5.534 1 0 JKAFMN Cc1onc(NC(=O)NC2CCCCC2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028567945 563069904 /nfs/dbraw/zinc/06/99/04/563069904.db2.gz AIAKEDJQFXXVFS-UHFFFAOYSA-N 0 1 465.394 5.416 1 0 JKAFMN COc1cc(CN2CCC(N3C(=O)Nc4ccccc4[C@H]3c3ccccc3)CC2)cc(OC)c1 ZINC000028568135 563070057 /nfs/dbraw/zinc/07/00/57/563070057.db2.gz LVTCLDFSGDZRNY-HHHXNRCGSA-N 0 1 457.574 5.305 1 0 JKAFMN Oc1cccc(-c2cc(CN3[C@@H]4CC[C@H]3CN(Cc3ccnc(-c5cccc(O)c5)c3)C4)ccn2)c1 ZINC000028707561 563075634 /nfs/dbraw/zinc/07/56/34/563075634.db2.gz PUCINKJKLCJUIT-WMPKNSHKSA-N 0 1 478.596 5.071 1 0 JKAFMN Cc1cccc(-c2cc(CN3[C@@H]4CC[C@H]3CN(Cc3ccnc(-c5cccc(C)c5)c3)C4)ccn2)c1 ZINC000028707567 563075682 /nfs/dbraw/zinc/07/56/82/563075682.db2.gz LAZZJHDDDFMYQM-RNPORBBMSA-N 0 1 474.652 6.276 1 0 JKAFMN NCC(=O)Nc1ccc(N2c3ccccc3C(C3CCCCC3)=NN(Cc3ccccc3)C2=O)cc1 ZINC000028711865 563076565 /nfs/dbraw/zinc/07/65/65/563076565.db2.gz IDJHHMXOXTVVKM-UHFFFAOYSA-N 0 1 481.600 5.642 1 0 JKAFMN Fc1ccc(C(OCCN2C[C@H]3C[C@@H](C2)N3C/C=C/c2cccs2)c2ccc(F)cc2)cc1 ZINC000028713797 563077428 /nfs/dbraw/zinc/07/74/28/563077428.db2.gz JDQFILCCEHSVIU-FJNLCSFGSA-N 0 1 466.597 5.604 1 0 JKAFMN C[C@@H]1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CCN1CCN(c2ccccc2)CC1 ZINC000028770236 563079056 /nfs/dbraw/zinc/07/90/56/563079056.db2.gz ALSUAKUAAVZZBP-JOCHJYFZSA-N 0 1 452.602 5.001 1 0 JKAFMN COc1ccc2cc(-c3[nH]c(-c4ccc([S@](C)=O)cc4C)nc3-c3ccncc3)ccc2c1 ZINC000028824349 563081943 /nfs/dbraw/zinc/08/19/43/563081943.db2.gz SAVGVJZNZBOAKW-MGBGTMOVSA-N 0 1 453.567 6.013 1 0 JKAFMN O[C@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccc(Br)cc23)N2CCC1CC2 ZINC000028826461 563082533 /nfs/dbraw/zinc/08/25/33/563082533.db2.gz WZWHOZHYDWXXKM-SOMWRMJPSA-N 0 1 457.799 5.533 1 0 JKAFMN O=C1c2ccccc2C(=O)N1CCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000028869716 563083948 /nfs/dbraw/zinc/08/39/48/563083948.db2.gz FPECFHTXABEENA-MHZLTWQESA-N 0 1 488.031 5.123 1 0 JKAFMN COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)c2cc(-c3ccccc3C(F)(F)F)oc21 ZINC000028877993 563084545 /nfs/dbraw/zinc/08/45/45/563084545.db2.gz RDAVKEYAUFGPDX-UHFFFAOYSA-N 0 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GOBDRPLPPPTFDD-HSZRJFAPSA-N 0 1 459.442 6.173 3 0 JKAFMN N[C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1 ZINC000061904754 563210223 /nfs/dbraw/zinc/21/02/23/563210223.db2.gz VPQRTXSQAMEBLE-IBGZPJMESA-N 0 1 498.530 6.841 3 0 JKAFMN O=C(N[C@@H](c1ccsc1)c1ccccc1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1 ZINC000061908959 563210857 /nfs/dbraw/zinc/21/08/57/563210857.db2.gz KVTXSVAXRDTGNF-XMMPIXPASA-N 0 1 489.468 6.052 3 0 JKAFMN C[C@@H]1C[C@@H](C)[C@H]2N(C1)c1ccccc1C[C@@]21C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000071405187 569697202 /nfs/dbraw/zinc/69/72/02/569697202.db2.gz SPJVHAQEQMRTBO-QHASDSNTSA-N 0 1 472.372 5.510 2 0 JKAFMN C/C1=C/[C@@H]2[C@@H](CC[C@@]3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](CC(C)C)[C@H]3CC1)C2(C)C ZINC000015210032 571735771 /nfs/dbraw/zinc/73/57/71/571735771.db2.gz AGTXIGWLMDUUMQ-QZQYQGCYSA-N 0 1 454.607 6.412 1 0 endogenous,in-man JKAFMN C/C1=C/CC[C@@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](CC(C)C)[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210126 571735985 /nfs/dbraw/zinc/73/59/85/571735985.db2.gz XJFLMCYKZVYATJ-LKNLEGSMSA-N 0 1 454.607 6.412 1 0 endogenous,in-man JKAFMN CCCCc1[nH+]cc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)[O-])n1Cc1ccccc1Cl ZINC000001552584 562921307 /nfs/dbraw/zinc/92/13/07/562921307.db2.gz TYIGSAOZRFQDSQ-CPNJWEJPSA-N 0 1 452.938 5.367 1 0 JKAFMN CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1ccc(O)cc1O[C@@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000001658456 562922899 /nfs/dbraw/zinc/92/28/99/562922899.db2.gz NECAWZYXMSKYRB-JOCHJYFZSA-N 0 1 486.564 6.964 1 0 JKAFMN CC(C)=CCc1c2c(c(=O)c3c(O)c4c(oc1-3)-c1ccc(O)cc1O[C@@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000001658456 562922900 /nfs/dbraw/zinc/92/29/00/562922900.db2.gz NECAWZYXMSKYRB-JOCHJYFZSA-N 0 1 486.564 6.964 1 0 JKAFMN CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc3c(C)c(C)[nH]c31)CCO2 ZINC000012029098 562958690 /nfs/dbraw/zinc/95/86/90/562958690.db2.gz PXQFSAPTTICSKX-UHFFFAOYSA-N 0 1 468.601 5.237 1 0 JKAFMN C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CCCC(=O)[O-])CC1 ZINC000013455625 562965058 /nfs/dbraw/zinc/96/50/58/562965058.db2.gz VZFDOUOHIPJPMT-IBGZPJMESA-N 0 1 481.608 6.153 1 0 JKAFMN CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](NCc1cncn1C)C(=O)NCc1ccccc1 ZINC000013489401 562968685 /nfs/dbraw/zinc/96/86/85/562968685.db2.gz FDLPZASLZAJVML-JOFJZCFSSA-N 0 1 462.682 6.004 1 0 JKAFMN O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2ccccc2)cc1 ZINC000013489819 562968922 /nfs/dbraw/zinc/96/89/22/562968922.db2.gz FYQULSGTDPUKBZ-UHFFFAOYSA-N 0 1 489.415 7.071 1 0 JKAFMN C[S@@](=O)c1ccc(CCCSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000013491678 562969558 /nfs/dbraw/zinc/96/95/58/562969558.db2.gz NYZUGZXTJSSTMK-HKBQPEDESA-N 0 1 451.592 5.740 1 0 JKAFMN C[S@](=O)c1ccc(CSc2nc(-c3ccncc3)c(-c3ccc(Br)cc3)[nH]2)cc1 ZINC000013491674 562969594 /nfs/dbraw/zinc/96/95/94/562969594.db2.gz PWLDFXNLVRLEKP-GDLZYMKVSA-N 0 1 484.444 5.931 1 0 JKAFMN FC(F)(F)c1cccc(N2CCN(C3=Nc4cccnc4Nc4ccc(Cl)cc43)CC2)c1 ZINC000013492074 562969666 /nfs/dbraw/zinc/96/96/66/562969666.db2.gz OHLQKXSLNYKMJS-UHFFFAOYSA-N 0 1 457.887 5.711 1 0 JKAFMN Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2C[N@H+](C)CC(C)C)c1C ZINC000013492874 562970038 /nfs/dbraw/zinc/97/00/38/562970038.db2.gz KFYGWINTMGEMTO-UHFFFAOYSA-N 0 1 494.617 5.502 1 0 JKAFMN Fc1ccc(-c2nc(SCc3ccccc3)[nH]c2-c2ccnc(NCc3ccccc3)c2)cc1 ZINC000013524479 562971337 /nfs/dbraw/zinc/97/13/37/562971337.db2.gz PIVXVZXCGYSMHO-UHFFFAOYSA-N 0 1 466.585 7.182 1 0 JKAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)CC1 ZINC000013526303 562971528 /nfs/dbraw/zinc/97/15/28/562971528.db2.gz HUKNOHADSBATLH-OBGWFSINSA-N 0 1 499.655 5.006 1 0 JKAFMN COc1ccc(O[C@@H](CCN2CCN(c3nsc4ccccc43)CC2)c2ccccc2)cc1 ZINC000013530543 562972261 /nfs/dbraw/zinc/97/22/61/562972261.db2.gz YBIMOWBVWDOCHJ-VWLOTQADSA-N 0 1 459.615 5.637 1 0 JKAFMN CCOc1ccc(CC2=C(c3ccc(CCc4ccccc4)cc3)N3CCCN=C3c3ccccc32)cc1 ZINC000013555282 562973710 /nfs/dbraw/zinc/97/37/10/562973710.db2.gz LIKYRKSCBWZZNB-UHFFFAOYSA-N 0 1 498.670 7.447 1 0 JKAFMN CC(=CCc1nn[nH]n1)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000013558178 562974228 /nfs/dbraw/zinc/97/42/28/562974228.db2.gz STPUZSKIOBUIEH-MKMNVTDBSA-N 0 1 471.439 5.287 1 0 JKAFMN CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc(Cl)cc3)cc12 ZINC000013564683 562975546 /nfs/dbraw/zinc/97/55/46/562975546.db2.gz BBQPUUHVPBJKDA-UHFFFAOYSA-N 0 1 455.389 5.608 1 0 JKAFMN O=C([O-])C1C[NH+](Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c(Cl)c2)C1 ZINC000013586605 562976707 /nfs/dbraw/zinc/97/67/07/562976707.db2.gz AHFAXNLVTHDCEY-UHFFFAOYSA-N 0 1 481.923 6.183 1 0 JKAFMN Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nccn12 ZINC000013587831 562977401 /nfs/dbraw/zinc/97/74/01/562977401.db2.gz CGJFRYFIVOQHJK-NDEPHWFRSA-N 0 1 498.417 6.445 1 0 JKAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1cnnn12 ZINC000013587840 562977443 /nfs/dbraw/zinc/97/74/43/562977443.db2.gz ZONPPIVGLKRLKQ-HHHXNRCGSA-N 0 1 499.405 5.840 1 0 JKAFMN CCCC[NH+](CCCC)CCc1c[nH]c2ccc([N-]S(=O)(=O)c3cccc4ccccc43)cc12 ZINC000013611748 562979497 /nfs/dbraw/zinc/97/94/97/562979497.db2.gz ZMWFJTOJCAGXKR-UHFFFAOYSA-N 0 1 477.674 6.567 1 0 JKAFMN CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(CCc2ccccc2)CCC1=O ZINC000013661694 562982399 /nfs/dbraw/zinc/98/23/99/562982399.db2.gz JHOMADSOKVLHPO-QHCPKHFHSA-N 0 1 489.523 5.733 3 0 JKAFMN COc1ccc([C@@](OCC[N@H+]2CCC[C@@H](C(=O)[O-])C2)(c2ccccc2)c2cccc(F)c2)cc1F ZINC000013737903 562986355 /nfs/dbraw/zinc/98/63/55/562986355.db2.gz QPLCEYNIPVOVMI-PIIWDFAUSA-N 0 1 481.539 5.079 1 0 JKAFMN CCCCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc43)CC2)c(OC)c1 ZINC000013740860 562986919 /nfs/dbraw/zinc/98/69/19/562986919.db2.gz DVUZZRUXGKHQQK-UHFFFAOYSA-N 0 1 468.569 5.997 1 0 JKAFMN Cc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013744985 562987959 /nfs/dbraw/zinc/98/79/59/562987959.db2.gz WMWRKGRHVTXXNA-RUZDIDTESA-N 0 1 493.625 5.656 1 0 JKAFMN CCCS(=O)(=O)Nc1cccc([C@H](c2c(O)cc([C@H](CC)Cc3ccccc3)oc2=O)C2CC2)c1 ZINC000013756573 562988708 /nfs/dbraw/zinc/98/87/08/562988708.db2.gz GTGPHAUFYVHIIY-FQRUVTKNSA-N 0 1 495.641 5.775 1 0 JKAFMN CC(C)(C)OC(=O)Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c32)cc1 ZINC000013766063 562990636 /nfs/dbraw/zinc/99/06/36/562990636.db2.gz UJPPYLLBYAYYPH-UHFFFAOYSA-N 0 1 451.918 5.841 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)c(C)c(C)c(C)c2C)c1Cl ZINC000013801654 562994093 /nfs/dbraw/zinc/99/40/93/562994093.db2.gz WDHKGQDDYWCVTP-UHFFFAOYSA-N 0 1 468.000 5.293 1 0 JKAFMN O=C(c1cccc2ccccc21)N1CCN(Cc2cnc[nH]2)c2ccc(C3CCCCC3)cc2C1 ZINC000013803071 562994686 /nfs/dbraw/zinc/99/46/86/562994686.db2.gz GLWPTKODBMVKOT-UHFFFAOYSA-N 0 1 464.613 6.273 1 0 JKAFMN O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1[nH]c(=O)c2ccccc2c1O ZINC000013817110 562996613 /nfs/dbraw/zinc/99/66/13/562996613.db2.gz KUJKDBMUVLYLKC-UHFFFAOYSA-N 0 1 456.376 5.177 1 0 JKAFMN O=C(CCCN1CCN(c2ccccc2F)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820553 562997461 /nfs/dbraw/zinc/99/74/61/562997461.db2.gz HMOAFJKVGORFBH-MUUNZHRXSA-N 0 1 475.633 5.239 1 0 JKAFMN O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1 ZINC000013826821 562998471 /nfs/dbraw/zinc/99/84/71/562998471.db2.gz VZOLLFUDQJZBBU-UHFFFAOYSA-N 0 1 478.017 5.663 1 0 JKAFMN O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CCc2c[nH]c3ccc(F)cc23)CC1 ZINC000013826837 562998500 /nfs/dbraw/zinc/99/85/00/562998500.db2.gz JPJNJAFDFQKIIR-UHFFFAOYSA-N 0 1 477.605 5.314 1 0 JKAFMN CC(=O)n1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21 ZINC000013826829 562998559 /nfs/dbraw/zinc/99/85/59/562998559.db2.gz BAWIYSVYEJNRCP-UHFFFAOYSA-N 0 1 485.609 5.143 1 0 JKAFMN CCCCCNC(=O)Nc1c(CN(C)C)cccc1OCCCn1cnc(-c2ccccc2)c1C ZINC000013827633 562998745 /nfs/dbraw/zinc/99/87/45/562998745.db2.gz MGXCHLQMMDQEON-UHFFFAOYSA-N 0 1 477.653 5.701 1 0 JKAFMN COc1ccccc1N1CCN(CC[C@@H](Oc2cccc3ccccc32)c2ccsc2)CC1 ZINC000013861759 563002546 /nfs/dbraw/zinc/00/25/46/563002546.db2.gz FCNUZSYKUANYNY-AREMUKBSSA-N 0 1 458.627 6.242 1 0 JKAFMN CCOc1ccc(C(=O)Nc2ccc(-c3nc4cccc(C)c4[nH]3)cc2)cc1Br ZINC000013980936 563005192 /nfs/dbraw/zinc/00/51/92/563005192.db2.gz ITMMEYSHPBZPPA-UHFFFAOYSA-N 0 1 450.336 5.952 1 0 JKAFMN CO[C@]1(Cc2ccoc2)C=C(CC/C=C(\C)CCC[C@@H](C)C=C2OC(=O)C(C)=C2O)C(=O)O1 ZINC000014691208 563006297 /nfs/dbraw/zinc/00/62/97/563006297.db2.gz QPEBUMYCMUCNNQ-JRUAKOMASA-N 0 1 456.535 5.454 1 0 JKAFMN C=C1N=C(C)C(C(=O)OCC)[C@@H](c2cn(-c3ccccc3)nc2-c2ccco2)C1C(=O)OCC ZINC000017532905 563014227 /nfs/dbraw/zinc/01/42/27/563014227.db2.gz ALAXAIZMUPVFIV-CYBWEPMMSA-N 0 1 461.518 5.334 1 0 aggregator JKAFMN Fc1ccc(C(OCCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1 ZINC000022925600 563017618 /nfs/dbraw/zinc/01/76/18/563017618.db2.gz OFYUHBGVPIWBBK-OWOJBTEDSA-N 0 1 483.002 6.055 1 0 JKAFMN O=C(CCCN1CCN(Cc2ccc(F)cc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 ZINC000022940063 563019503 /nfs/dbraw/zinc/01/95/03/563019503.db2.gz SWMHIURJUNXRHM-ZLZBJJAKSA-N 0 1 495.708 5.493 1 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CCNc1ccc(-c2[nH]c(-c3ccc(/C=C/COCC)cc3)nc2-c2ccc(NC(C)C)cc2)cc1 ZINC000026576134 563030530 /nfs/dbraw/zinc/03/05/30/563030530.db2.gz UWIIGYFHNVABAP-BQYQJAHWSA-N 0 1 480.656 7.713 1 0 JKAFMN CCOCC=Cc1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)c(-c3ccc(NC)cc3)[nH]2)cc1 ZINC000026578169 563031018 /nfs/dbraw/zinc/03/10/18/563031018.db2.gz OWQMMTABYAJZKA-VOTSOKGWSA-N 0 1 478.640 7.102 1 0 JKAFMN Clc1ccc([C@H](c2ccccc2)N2CCN(CCCOCc3ccc4ccccc4c3)CC2)cc1 ZINC000026643479 563031694 /nfs/dbraw/zinc/03/16/94/563031694.db2.gz JLKFMYIIEJUPGX-HKBQPEDESA-N 0 1 485.071 6.807 1 0 JKAFMN Clc1ccc([C@H](c2ccccc2)N2CCN(CCCOCc3cccc4ccccc43)CC2)cc1 ZINC000026650746 563032108 /nfs/dbraw/zinc/03/21/08/563032108.db2.gz UYWGWRZYEDOPQI-HKBQPEDESA-N 0 1 485.071 6.807 1 0 JKAFMN [O-]c1cc2c(cc1Cl)S[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)O2 ZINC000026656632 563032497 /nfs/dbraw/zinc/03/24/97/563032497.db2.gz LGFFULDKAUEYEY-SXOMAYOGSA-N 0 1 498.044 6.583 1 0 JKAFMN O=C(CNCc1ccc(Cl)cc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc32)c1 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Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(C(=O)[O-])CC[N@@H+](Cc3ccccc3)C2)c1 ZINC000029046121 563092413 /nfs/dbraw/zinc/09/24/13/563092413.db2.gz RYWMZXARDFYYQX-UHFFFAOYSA-N 0 1 494.591 6.016 1 0 JKAFMN Fc1ccc(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2cccnc2)C3)cc1 ZINC000029128069 563096034 /nfs/dbraw/zinc/09/60/34/563096034.db2.gz NNNYOHDJEYLLKD-GDLZYMKVSA-N 0 1 468.551 5.620 1 0 JKAFMN Fc1ccc(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1 ZINC000029128015 563096100 /nfs/dbraw/zinc/09/61/00/563096100.db2.gz SKESTLBPFVXIPV-GDLZYMKVSA-N 0 1 468.551 5.620 1 0 JKAFMN O=C([O-])[C@H](CCCCNc1cc(Cl)cc2ncccc21)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000029212969 563098569 /nfs/dbraw/zinc/09/85/69/563098569.db2.gz AMWOGRMZRABSSF-FQEVSTJZSA-N 0 1 469.372 6.237 1 0 JKAFMN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1ccccc1C(F)(F)F)c1ccccc1 ZINC000029484631 563105492 /nfs/dbraw/zinc/10/54/92/563105492.db2.gz GROFTRWCPJCEQB-AREMUKBSSA-N 0 1 497.605 7.605 1 0 JKAFMN O=c1[nH]c2ccccc2n1CCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000029567203 563107394 /nfs/dbraw/zinc/10/73/94/563107394.db2.gz ATPMJPODSUYNQX-UHFFFAOYSA-N 0 1 498.606 5.246 1 0 JKAFMN CCN1CC[C@@](O)(c2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 ZINC000031870927 563108739 /nfs/dbraw/zinc/10/87/39/563108739.db2.gz VZAAVPMTYOEAIJ-XLJNKUFUSA-N 0 1 493.603 6.684 1 0 JKAFMN Cc1nc2c3c(ncn2n1)Oc1c(c(-c2ccccc2)nn1-c1ccccc1)C3c1ccc(Cl)cc1 ZINC000031895353 563108847 /nfs/dbraw/zinc/10/88/47/563108847.db2.gz UTRGJSHDHNVFBM-QFIPXVFZSA-N 0 1 490.954 6.225 1 0 JKAFMN C[N@H+]1CCCC[C@@H]1CNc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(Cl)(Cl)Cl)n1 ZINC000032251656 563109696 /nfs/dbraw/zinc/10/96/96/563109696.db2.gz HKEPPBSAECZRMA-LLVKDONJSA-N 0 1 469.631 5.568 1 0 JKAFMN c1c(-c2nc(-c3ccc(-c4ccccc4)cc3)no2)c2ccccc2n1CCN1CCOCC1 ZINC000034243198 563112633 /nfs/dbraw/zinc/11/26/33/563112633.db2.gz PCEQBWZVPPASSA-UHFFFAOYSA-N 0 1 450.542 5.358 1 0 JKAFMN O=C1N[C@@](c2ccccc2)(C2CCCCC2)CN1C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000034802125 563115942 /nfs/dbraw/zinc/11/59/42/563115942.db2.gz ZEUMKUUXZQOHBM-MHZLTWQESA-N 0 1 452.042 5.805 1 0 JKAFMN O=C1N[C@](c2ccccc2)(C2CCCCC2)CN1C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000034802126 563115960 /nfs/dbraw/zinc/11/59/60/563115960.db2.gz ZEUMKUUXZQOHBM-HHHXNRCGSA-N 0 1 452.042 5.805 1 0 JKAFMN O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1 ZINC000034802221 563115951 /nfs/dbraw/zinc/11/59/51/563115951.db2.gz HWCBLDPYKRZMKJ-UHFFFAOYSA-N 0 1 465.519 5.037 1 0 JKAFMN O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1 ZINC000034802338 563115957 /nfs/dbraw/zinc/11/59/57/563115957.db2.gz WXXBJLZSTINTDE-UHFFFAOYSA-N 0 1 495.545 5.519 1 0 JKAFMN Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12 ZINC000035802624 563120376 /nfs/dbraw/zinc/12/03/76/563120376.db2.gz GRQQZOBOJQEZJB-UHFFFAOYSA-N 0 1 493.398 5.096 1 0 JKAFMN FC(F)(F)c1cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c(-c2ccccc2)c1 ZINC000035922600 563121308 /nfs/dbraw/zinc/12/13/08/563121308.db2.gz YVMJIVBGYVCKRV-UHFFFAOYSA-N 0 1 491.439 5.989 1 0 JKAFMN CCCCCn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000036126654 563122519 /nfs/dbraw/zinc/12/25/19/563122519.db2.gz VMFNUQHBZCMQRZ-UHFFFAOYSA-N 0 1 483.012 5.045 1 0 JKAFMN COc1ccc([C@](OCC[N@H+]2CCC[C@H](C(=O)[O-])C2)(c2ccccc2)c2cccc(F)c2)cc1F ZINC000036338609 563126365 /nfs/dbraw/zinc/12/63/65/563126365.db2.gz QPLCEYNIPVOVMI-MMTVBGGISA-N 0 1 481.539 5.079 1 0 JKAFMN C[N@H+](Cc1ccc(Cl)cc1)C(C)(C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1[O-] ZINC000036519495 563130774 /nfs/dbraw/zinc/13/07/74/563130774.db2.gz WXBWEUMOVHVOQD-UHFFFAOYSA-N 0 1 450.793 7.512 1 0 JKAFMN C[N@@H+](Cc1ccc(Cl)cc1)C(C)(C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1[O-] ZINC000036519495 563130776 /nfs/dbraw/zinc/13/07/76/563130776.db2.gz WXBWEUMOVHVOQD-UHFFFAOYSA-N 0 1 450.793 7.512 1 0 JKAFMN CCO[C@@H]1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1 ZINC000037858306 563130933 /nfs/dbraw/zinc/13/09/33/563130933.db2.gz JFNDFNQIAHFSSW-AREMUKBSSA-N 0 1 482.632 5.475 1 0 JKAFMN O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3ccc(OC(F)(F)F)cc3)CCCCC1)CC2 ZINC000038147563 563131822 /nfs/dbraw/zinc/13/18/22/563131822.db2.gz XOBVYGFLFIMBKT-QHCPKHFHSA-N 0 1 472.551 5.740 1 0 JKAFMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@H]4CC4(F)F)cc3[nH]2)cc1)c1ccccc1Cl ZINC000038147879 563131916 /nfs/dbraw/zinc/13/19/16/563131916.db2.gz YYBRDJACMSSFST-QGZVFWFLSA-N 0 1 466.875 5.729 1 0 JKAFMN CCC(=O)O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(Cc2ccc(OC)cc2)CC1 ZINC000039239010 563136435 /nfs/dbraw/zinc/13/64/35/563136435.db2.gz NGBKHOCUOBOWPM-WDYNHAJCSA-N 0 1 458.602 5.249 1 0 JKAFMN CCC(=O)O[C@@H](c1ccccc1)[C@H](c1ccccc1)N1CCN(Cc2ccc(OC)cc2)CC1 ZINC000039239012 563136478 /nfs/dbraw/zinc/13/64/78/563136478.db2.gz NGBKHOCUOBOWPM-VMPREFPWSA-N 0 1 458.602 5.249 1 0 JKAFMN CO[C@H]1C=C(CCC/C(C)=C\CC/C(C)=C\CC[C@@H](C)C=C2OC(=O)C(C)=C2O)[C@H](OC)O1 ZINC000040394365 563138729 /nfs/dbraw/zinc/13/87/29/563138729.db2.gz DWEDIMJGKRGQNM-XEWMHMMZSA-N 0 1 460.611 6.420 1 0 JKAFMN CO[C@]1(Cc2ccoc2)C=C(CCC/C(C)=C\CC[C@@H](C)C=C2OC(=O)C(C)=C2O)C(=O)O1 ZINC000040409843 563140533 /nfs/dbraw/zinc/14/05/33/563140533.db2.gz VBKLXPVCFCAJHW-KYZQRXNCSA-N 0 1 456.535 5.454 1 0 JKAFMN CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040413319 563141059 /nfs/dbraw/zinc/14/10/59/563141059.db2.gz SCUPHOKPNXPNLB-VWLOTQADSA-N 0 1 487.600 5.102 1 0 JKAFMN Cc1c(C(=O)NC(=O)OC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000040414317 563141246 /nfs/dbraw/zinc/14/12/46/563141246.db2.gz WOLAGPAIASZIBE-UHFFFAOYSA-N 0 1 480.779 6.473 1 0 JKAFMN O=C1OC2(CCC(c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)CC2)c2ccccc21 ZINC000040422923 563142062 /nfs/dbraw/zinc/14/20/62/563142062.db2.gz FHCADCMGOCLSAT-UHFFFAOYSA-N 0 1 454.408 5.355 1 0 JKAFMN CC(C)N1C(=O)CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O ZINC000040425070 563143075 /nfs/dbraw/zinc/14/30/75/563143075.db2.gz MJQWCIMLNQNHQW-SANMLTNESA-N 0 1 483.450 5.157 1 0 JKAFMN O=C1[C@@H](c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1 ZINC000040566868 563145845 /nfs/dbraw/zinc/14/58/45/563145845.db2.gz UFKXLHSCSOWMHF-GOSISDBHSA-N 0 1 467.824 6.032 1 0 JKAFMN O=C1[C@H](c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1 ZINC000040566867 563145852 /nfs/dbraw/zinc/14/58/52/563145852.db2.gz UFKXLHSCSOWMHF-SFHVURJKSA-N 0 1 467.824 6.032 1 0 JKAFMN CC(=O)O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000040865109 563150886 /nfs/dbraw/zinc/15/08/86/563150886.db2.gz JUIPKSHLJSGGLL-CJVCNUQRSA-N 0 1 467.613 5.057 1 0 JKAFMN Cc1ccnc(C2(O)C[C@H]3CC[C@@H](C2)N3[C@@H](c2ccccc2Cl)c2ccc(C)cc2Cl)c1 ZINC000040879689 563152868 /nfs/dbraw/zinc/15/28/68/563152868.db2.gz VAZISNGVORVHPA-QNUGMYOISA-N 0 1 467.440 6.609 1 0 JKAFMN CCCCOC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C ZINC000040937462 563158337 /nfs/dbraw/zinc/15/83/37/563158337.db2.gz OYKUBMQMCCLMQY-UHFFFAOYSA-N 0 1 480.779 6.474 1 0 JKAFMN CC(C)CNc1cc(CCc2cccc3ccccc32)nc(NCc2cccc3ccccc32)n1 ZINC000040952898 563160035 /nfs/dbraw/zinc/16/00/35/563160035.db2.gz YTPZHZBEMLHUBF-UHFFFAOYSA-N 0 1 460.625 7.248 1 0 JKAFMN CCN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CCCCC1 ZINC000040973552 563161568 /nfs/dbraw/zinc/16/15/68/563161568.db2.gz PWFJIBPQJQUEFB-UHFFFAOYSA-N 0 1 458.528 6.312 1 0 JKAFMN Cc1nc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)cc2)no1 ZINC000040975119 563161900 /nfs/dbraw/zinc/16/19/00/563161900.db2.gz TXQQSEBGLCKSLW-UHFFFAOYSA-N 0 1 481.600 5.020 1 0 JKAFMN Cc1cccc(-c2nc3c(cccc3N3CCN(CCOc4cccc5[nH]c(=S)[nH]c54)CC3)[nH]2)c1 ZINC000040981147 563162530 /nfs/dbraw/zinc/16/25/30/563162530.db2.gz KWDIWSGAORZYRH-UHFFFAOYSA-N 0 1 484.629 5.278 1 0 JKAFMN O=c1[nH]c(=S)nc2[nH]c3c(c(-c4ccc(Cl)cc4)c1-2)CCCC3=Cc1ccc(Cl)cc1 ZINC000042887510 563163298 /nfs/dbraw/zinc/16/32/98/563163298.db2.gz WHHZQYBYWJCUON-NTCAYCPXSA-N 0 1 466.393 6.458 1 0 JKAFMN O=S(=O)(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000043079078 563166983 /nfs/dbraw/zinc/16/69/83/563166983.db2.gz NDGMAIFSWLRHFJ-UHFFFAOYSA-N 0 1 477.010 7.085 1 0 JKAFMN COc1ccc(-c2ccc(S(=O)(=O)Nc3scc(C)c3-c3nc4ccccc4s3)cc2)cc1 ZINC000043123524 563167827 /nfs/dbraw/zinc/16/78/27/563167827.db2.gz FCHMRLWDKJHUGB-UHFFFAOYSA-N 0 1 492.647 6.810 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)N[C@H]5C[C@H]5c5ccccc5)cc4)c3)[nH]c21 ZINC000045167550 563173317 /nfs/dbraw/zinc/17/33/17/563173317.db2.gz IAAGBYHTKVTYCO-BDYUSTAISA-N 0 1 458.565 6.883 1 0 JKAFMN Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCc3ccccc3C)n2)cc1 ZINC000045167894 563173475 /nfs/dbraw/zinc/17/34/75/563173475.db2.gz MWPQHXPPICBCIB-MHZLTWQESA-N 0 1 479.628 5.354 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)c5cnccc5C(F)(F)F)c4)c3)[nH]c21 ZINC000045168389 563173731 /nfs/dbraw/zinc/17/37/31/563173731.db2.gz IZYXJNIPUWXSJK-UHFFFAOYSA-N 0 1 472.470 6.871 1 0 JKAFMN CC(=O)Nc1cccc(C(=O)Nc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)c1 ZINC000045186766 563174231 /nfs/dbraw/zinc/17/42/31/563174231.db2.gz KSTRVMQFYIOGMO-UHFFFAOYSA-N 0 1 460.537 6.416 1 0 JKAFMN CC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1 ZINC000045187257 563174308 /nfs/dbraw/zinc/17/43/08/563174308.db2.gz FZHQCUAAHMVHFO-UHFFFAOYSA-N 0 1 464.500 6.247 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)[C@@H]5CC(=O)Nc6ccccc65)c4)c3)[nH]c21 ZINC000045187780 563174565 /nfs/dbraw/zinc/17/45/65/563174565.db2.gz FSJDKHNWRRNKNE-XMMPIXPASA-N 0 1 472.548 6.270 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)Nc5ccc6c(c5)OCO6)c4)cc3)[nH]c21 ZINC000045188179 563174681 /nfs/dbraw/zinc/17/46/81/563174681.db2.gz FNLXSWBAMPELOH-UHFFFAOYSA-N 0 1 462.509 6.578 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)s3)[nH]c21 ZINC000045189360 563175158 /nfs/dbraw/zinc/17/51/58/563175158.db2.gz NFQICQJIECXWPL-UHFFFAOYSA-N 0 1 458.974 7.564 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)N[C@@H]5C[C@@H]5c5ccccc5)c4)c3)[nH]c21 ZINC000045189719 563175307 /nfs/dbraw/zinc/17/53/07/563175307.db2.gz MYQBZMNKLFIFNX-XNMGPUDCSA-N 0 1 458.565 6.883 1 0 JKAFMN CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)cc1 ZINC000045190081 563175440 /nfs/dbraw/zinc/17/54/40/563175440.db2.gz GQGVPBMRXWPLPO-UHFFFAOYSA-N 0 1 490.563 7.026 1 0 JKAFMN CC(=O)Nc1cccc(C(=O)Nc2cccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)c2)c1 ZINC000045191473 563175943 /nfs/dbraw/zinc/17/59/43/563175943.db2.gz KSFPUUCIDDCSLO-UHFFFAOYSA-N 0 1 466.566 6.478 1 0 JKAFMN C[C@@H](O)[C@H]1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045192349 563176250 /nfs/dbraw/zinc/17/62/50/563176250.db2.gz POOCNGLPOYEQQS-CRICUBBOSA-N 0 1 493.529 6.291 1 0 JKAFMN C[C@H](O)[C@H]1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045192346 563176266 /nfs/dbraw/zinc/17/62/66/563176266.db2.gz POOCNGLPOYEQQS-SSOJOUAXSA-N 0 1 493.529 6.291 1 0 JKAFMN O=C(NCc1ccccc1)Nc1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1 ZINC000045192760 563176558 /nfs/dbraw/zinc/17/65/58/563176558.db2.gz LLMWFNZHDJMBPF-UHFFFAOYSA-N 0 1 486.497 7.237 1 0 JKAFMN COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccc(F)cc3)n2)cc1 ZINC000045195125 563177382 /nfs/dbraw/zinc/17/73/82/563177382.db2.gz UBVYRIJGUQEGKN-QHCPKHFHSA-N 0 1 465.573 5.053 1 0 JKAFMN CSc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccc(N(C)C)cc4)s3)CC2)cc1 ZINC000045201754 563178400 /nfs/dbraw/zinc/17/84/00/563178400.db2.gz AYYISZPRKOKACH-UHFFFAOYSA-N 0 1 465.688 5.597 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)C[C@@H]5NC(=O)c6ccccc65)cc4)c3)[nH]c21 ZINC000045201913 563178475 /nfs/dbraw/zinc/17/84/75/563178475.db2.gz UDBXBSLBGMVUOW-SANMLTNESA-N 0 1 472.548 6.019 1 0 JKAFMN CC(=O)Nc1ncc(C(=O)Nc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)s1 ZINC000045202412 563178738 /nfs/dbraw/zinc/17/87/38/563178738.db2.gz WEFBRQNZLPOQPL-UHFFFAOYSA-N 0 1 467.554 5.873 1 0 JKAFMN CN1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)CC1 ZINC000045202569 563178869 /nfs/dbraw/zinc/17/88/69/563178869.db2.gz XPGIEBAPASJVJN-UHFFFAOYSA-N 0 1 499.562 5.163 1 0 JKAFMN CCCCCc1cc(O)c2c(c1)OC(C)(C)C[C@@H]2C1=CCN(Cc2cnc3ccccc3c2)CC1 ZINC000045202953 563179145 /nfs/dbraw/zinc/17/91/45/563179145.db2.gz OCDPKTIICXDZKC-AREMUKBSSA-N 0 1 470.657 7.150 1 0 JKAFMN CCOc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000045210137 563179374 /nfs/dbraw/zinc/17/93/74/563179374.db2.gz UTTGJZRKCDQCDK-UHFFFAOYSA-N 0 1 474.775 6.519 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)s3)[nH]c21 ZINC000045211099 563179628 /nfs/dbraw/zinc/17/96/28/563179628.db2.gz CEWUNVYURUUSMR-UHFFFAOYSA-N 0 1 476.609 6.137 1 0 JKAFMN CSc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1 ZINC000045227250 563179895 /nfs/dbraw/zinc/17/98/95/563179895.db2.gz PSEYESLNQXSQKO-UHFFFAOYSA-N 0 1 490.616 6.550 1 0 JKAFMN O=C(Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1)c1csnn1 ZINC000045227679 563180153 /nfs/dbraw/zinc/18/01/53/563180153.db2.gz YZOQSFBQFAADMF-UHFFFAOYSA-N 0 1 465.460 6.020 1 0 JKAFMN COc1ccc(NC(=O)c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)cc1N1CCN(C)CC1 ZINC000045228053 563180286 /nfs/dbraw/zinc/18/02/86/563180286.db2.gz XXSRFWQTUSQQKK-ONEGZZNKSA-N 0 1 495.545 5.889 1 0 JKAFMN O=C(Nc1ccc2c(ccn2[C@@H]2CCCN(Cc3cc(F)cc(F)c3F)CC2)c1)c1ccco1 ZINC000045228375 563180470 /nfs/dbraw/zinc/18/04/70/563180470.db2.gz WESPUJRLPZQXFG-OAQYLSRUSA-N 0 1 467.491 6.131 1 0 JKAFMN CN(C)c1ccc(-c2csc(C(=O)NC[C@H]3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1 ZINC000045229892 563180917 /nfs/dbraw/zinc/18/09/17/563180917.db2.gz MKLDTECGNKEAQR-LJQANCHMSA-N 0 1 487.591 5.752 1 0 JKAFMN O=C(Nc1ccc(OC2CCN(Cc3ccco3)CC2)c(Cl)c1)c1ccc2ncccc2c1 ZINC000045230654 563181179 /nfs/dbraw/zinc/18/11/79/563181179.db2.gz RFUMOSGXRZBGSM-UHFFFAOYSA-N 0 1 461.949 5.777 1 0 JKAFMN NC(=O)c1cccc(C(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1 ZINC000045230929 563181332 /nfs/dbraw/zinc/18/13/32/563181332.db2.gz ZGNZWPILEBLZDH-UHFFFAOYSA-N 0 1 450.473 5.387 1 0 JKAFMN O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1[O-])CC[N@H+](C1CCC1)CC2 ZINC000045231142 563181350 /nfs/dbraw/zinc/18/13/50/563181350.db2.gz FBXHKVPDTPUMCW-UHFFFAOYSA-N 0 1 498.044 5.411 1 0 JKAFMN O=S(=O)(c1ccc(OCc2ccc(Cl)cc2)cc1)c1cc2c(cc1[O-])CC[N@@H+](C1CCC1)CC2 ZINC000045231142 563181351 /nfs/dbraw/zinc/18/13/51/563181351.db2.gz FBXHKVPDTPUMCW-UHFFFAOYSA-N 0 1 498.044 5.411 1 0 JKAFMN COc1cccc(-c2csc(C(=O)N[C@H]3CCCCN(Cc4ccc(C(C)(C)C)cc4)C3)c2)c1 ZINC000045231390 563181486 /nfs/dbraw/zinc/18/14/86/563181486.db2.gz BTMGPOBEYRZARH-VWLOTQADSA-N 0 1 476.686 6.506 1 0 JKAFMN COc1ccc(CN([C@@H]2CC(=O)c3ccccc32)[C@H]2CCc3ccccc3C2)c(OC)c1OC ZINC000045300720 563185550 /nfs/dbraw/zinc/18/55/50/563185550.db2.gz MCKPVGYBBOPEPD-WIOPSUGQSA-N 0 1 457.570 5.400 1 0 JKAFMN CC(=O)Nc1cccc(C(=O)Nc2ccc(-c3ccc(-c4nc5cccc(C)c5[nH]4)s3)cc2)c1 ZINC000045301204 563185665 /nfs/dbraw/zinc/18/56/65/563185665.db2.gz WZEHAHFFLZSUQR-UHFFFAOYSA-N 0 1 466.566 6.478 1 0 JKAFMN CC(C)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CC[NH+](CC4CCCCC4)CC3)c2)cc1 ZINC000045301220 563185750 /nfs/dbraw/zinc/18/57/50/563185750.db2.gz 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Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccs2)n1 ZINC000045323824 563188973 /nfs/dbraw/zinc/18/89/73/563188973.db2.gz KZWJMXVJPROBKQ-QHCPKHFHSA-N 0 1 457.603 5.163 1 0 JKAFMN Cn1cncc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1 ZINC000045324517 563189213 /nfs/dbraw/zinc/18/92/13/563189213.db2.gz GNOWZQZPZCPUTE-UHFFFAOYSA-N 0 1 461.447 5.902 1 0 JKAFMN CC(=O)Nc1nc(C(=O)Nc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)cs1 ZINC000045325091 563189387 /nfs/dbraw/zinc/18/93/87/563189387.db2.gz AWGPDESIIADPSM-UHFFFAOYSA-N 0 1 467.554 5.873 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4cccc(F)c4)cs3)C2)cc1 ZINC000045334481 563189478 /nfs/dbraw/zinc/18/94/78/563189478.db2.gz KHWJHELWRMHHIY-VWLOTQADSA-N 0 1 464.650 6.636 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4cccc(F)c4)cs3)C2)cc1 ZINC000045334483 563189484 /nfs/dbraw/zinc/18/94/84/563189484.db2.gz KHWJHELWRMHHIY-RUZDIDTESA-N 0 1 464.650 6.636 1 0 JKAFMN 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COC(=O)CSc1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)c(-c2ccc(F)cc2)[nH]1 ZINC000045498810 563196307 /nfs/dbraw/zinc/19/63/07/563196307.db2.gz ACMGPDQAZWGVDG-INIZCTEOSA-N 0 1 462.550 5.716 1 0 JKAFMN CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC ZINC000048999374 563196837 /nfs/dbraw/zinc/19/68/37/563196837.db2.gz YMMLLSRPFOPFHZ-UHFFFAOYSA-N 0 1 465.472 5.210 1 0 in-vitro JKAFMN CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC ZINC000049016965 563197406 /nfs/dbraw/zinc/19/74/06/563197406.db2.gz YTIWDXUZCLTCIF-UHFFFAOYSA-N 0 1 478.593 5.050 1 0 in-vitro JKAFMN CCCCc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1 ZINC000049032906 563198144 /nfs/dbraw/zinc/19/81/44/563198144.db2.gz LTVWGVAZZIYYJG-SMCANUKXSA-N 0 1 483.656 6.622 1 0 JKAFMN O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 ZINC000049069748 563201145 /nfs/dbraw/zinc/20/11/45/563201145.db2.gz IYLXTMVFFPDRMN-UHFFFAOYSA-N 0 1 479.506 5.009 1 0 JKAFMN Oc1ccc(C2=Nc3ccccc3O[C@@H](c3ccc(Cl)cc3)C2=CNc2ccc(Cl)cc2)cc1 ZINC000049089806 563202003 /nfs/dbraw/zinc/20/20/03/563202003.db2.gz YUBUUXRMKJUEGW-HONNWAMPSA-N 0 1 487.386 7.950 1 0 JKAFMN c1nc2ccccc2n1CN(Cc1ccc(CNCc2ccccn2)cc1)[C@@H]1CCCc2cccnc21 ZINC000049114633 563202755 /nfs/dbraw/zinc/20/27/55/563202755.db2.gz NHPIYFUDHGYGLC-SSEXGKCCSA-N 0 1 488.639 5.653 1 0 JKAFMN CC(C)Nc1cc2c(cc1[N-]S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CC[N@H+](C)CC2 ZINC000052988078 563204889 /nfs/dbraw/zinc/20/48/89/563204889.db2.gz LQYNONCEAYAGNN-UHFFFAOYSA-N 0 1 484.065 5.659 1 0 JKAFMN CC(C)Nc1cc2c(cc1[N-]S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CC[N@@H+](C)CC2 ZINC000052988078 563204890 /nfs/dbraw/zinc/20/48/90/563204890.db2.gz LQYNONCEAYAGNN-UHFFFAOYSA-N 0 1 484.065 5.659 1 0 JKAFMN N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1 ZINC000061904753 563210215 /nfs/dbraw/zinc/21/02/15/563210215.db2.gz VPQRTXSQAMEBLE-LJQANCHMSA-N 0 1 498.530 6.841 3 0 JKAFMN C/C1=C\[C@H]2[C@@H](CC[C@]3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@H]3CC1)C2(C)C ZINC000033831136 291551947 /nfs/dbraw/zinc/55/19/47/291551947.db2.gz AGTXIGWLMDUUMQ-CAWNTQMTSA-N 0 1 454.607 6.412 1 0 biogenic,in-vitro JKAFMN COc1cc(CCC(O)=CC(=O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)ccc1O ZINC000085627090 560069052 /nfs/dbraw/zinc/06/90/52/560069052.db2.gz DKKHBWANVDJRCJ-AOYPEHQESA-N 0 1 486.588 5.521 1 0 biogenic,in-vitro JKAFMN COc1cc(CCC(=O)C=C(O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)ccc1O ZINC000085627090 560069054 /nfs/dbraw/zinc/06/90/54/560069054.db2.gz DKKHBWANVDJRCJ-AOYPEHQESA-N 0 1 486.588 5.521 1 0 biogenic,in-vitro JKAFMN C/C1=C/CC[C@@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](CC(C)C)[C@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210131 571735939 /nfs/dbraw/zinc/73/59/39/571735939.db2.gz XJFLMCYKZVYATJ-VPQGYOAQSA-N 0 1 454.607 6.412 1 0 endogenous,in-man JKAFMN C/C1=C/CC[C@@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](CC(C)C)[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210128 571736048 /nfs/dbraw/zinc/73/60/48/571736048.db2.gz XJFLMCYKZVYATJ-JBKROCBCSA-N 0 1 454.607 6.412 1 0 endogenous,in-man JKAFMN O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1 ZINC000001485407 562920150 /nfs/dbraw/zinc/92/01/50/562920150.db2.gz KJOFXQKVGTXQTK-UHFFFAOYSA-N 0 1 466.478 5.556 1 0 JKAFMN CCCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)c(OCCCC)c1 ZINC000001550214 562921200 /nfs/dbraw/zinc/92/12/00/562921200.db2.gz YLUJPFVZUCEFOW-UHFFFAOYSA-N 0 1 476.020 7.817 1 0 JKAFMN CC(c1ccc([S@](=O)C(C)C)cc1)=C1CCN(C2CCN(C(=O)c3cccc(C)c3N)CC2)CC1 ZINC000001912594 562924207 /nfs/dbraw/zinc/92/42/07/562924207.db2.gz XJRLOGFGFIUPDO-DHUJRADRSA-N 0 1 493.717 5.267 1 0 JKAFMN O=C(c1ccncc1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 ZINC000004238031 562932792 /nfs/dbraw/zinc/93/27/92/562932792.db2.gz SAVIVEDTEINZKI-UHFFFAOYSA-N 0 1 485.472 5.638 1 0 JKAFMN O=C(CCCN1CCC(Nc2ccccc2)(c2nnnn2C2CCCCC2)CC1)c1ccc(F)cc1 ZINC000005741570 562934740 /nfs/dbraw/zinc/93/47/40/562934740.db2.gz UVWIYMDLXRGCDZ-UHFFFAOYSA-N 0 1 490.627 5.384 1 0 JKAFMN CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1ccc(O)cc1O[C@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000006018644 562936478 /nfs/dbraw/zinc/93/64/78/562936478.db2.gz NECAWZYXMSKYRB-QFIPXVFZSA-N 0 1 486.564 6.964 1 0 JKAFMN CC(C)=CCc1c2c(c(=O)c3c(O)c4c(oc1-3)-c1ccc(O)cc1O[C@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000006018644 562936480 /nfs/dbraw/zinc/93/64/80/562936480.db2.gz NECAWZYXMSKYRB-QFIPXVFZSA-N 0 1 486.564 6.964 1 0 JKAFMN Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)C1 ZINC000006577613 562937775 /nfs/dbraw/zinc/93/77/75/562937775.db2.gz PHMBDSDPJJTNFK-LAUBAEHRSA-N 0 1 496.007 5.164 3 0 JKAFMN Cc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1 ZINC000008774322 562954888 /nfs/dbraw/zinc/95/48/88/562954888.db2.gz VQAQEHXMGFNVHV-UHFFFAOYSA-N 0 1 491.396 5.704 3 0 aggregator JKAFMN O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 ZINC000012279072 562959482 /nfs/dbraw/zinc/95/94/82/562959482.db2.gz VTHVMWTUXLPXSS-UHFFFAOYSA-N 0 1 480.486 5.586 1 0 JKAFMN Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)C1 ZINC000013131822 562961531 /nfs/dbraw/zinc/96/15/31/562961531.db2.gz PHMBDSDPJJTNFK-DYESRHJHSA-N 0 1 496.007 5.164 3 0 JKAFMN COc1cc([C@H](C)CCCc2ccc(F)cc2)cc2c1C1=C(CC[N@@H+](CCCC(=O)[O-])C1)C(C)(C)O2 ZINC000013455698 562965109 /nfs/dbraw/zinc/96/51/09/562965109.db2.gz OUHRKOHQXFEURK-HXUWFJFHSA-N 0 1 495.635 6.456 1 0 JKAFMN CC1(C)C(=O)NC(=O)c2c3nc(Nc4c(Cl)c(Cl)cc(Cl)c4Cl)[nH]c3ccc21 ZINC000013475188 562966897 /nfs/dbraw/zinc/96/68/97/562966897.db2.gz HYLPGFVCHCLZKX-UHFFFAOYSA-N 0 1 458.132 5.468 1 0 JKAFMN O=C(Nc1ccc(Cl)cc1)Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F ZINC000013489802 562968898 /nfs/dbraw/zinc/96/88/98/562968898.db2.gz LSKGLHLOMINOAS-UHFFFAOYSA-N 0 1 462.777 6.449 1 0 JKAFMN CCNCc1nc2cc(OCC)c(OCC)cc2c(Nc2cccc(-c3csc(C)n3)c2)n1 ZINC000013490830 562969352 /nfs/dbraw/zinc/96/93/52/562969352.db2.gz BVMOKLDKPAMGSW-UHFFFAOYSA-N 0 1 463.607 5.712 1 0 JKAFMN Brc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013494214 562970514 /nfs/dbraw/zinc/97/05/14/562970514.db2.gz PRQJTMVANYBIPV-UHFFFAOYSA-N 0 1 464.447 6.857 1 0 JKAFMN COc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccc4ccccc4c3)c2)CC1 ZINC000013526147 562971565 /nfs/dbraw/zinc/97/15/65/562971565.db2.gz XIQJOGXXLJYFNE-UHFFFAOYSA-N 0 1 465.597 5.101 1 0 JKAFMN FC(F)(F)c1ccccc1O[C@H](CCN1CCN(c2nsc3ccccc32)CC1)c1ccccc1 ZINC000013530601 562972245 /nfs/dbraw/zinc/97/22/45/562972245.db2.gz POQLKHGYYNFQPP-HSZRJFAPSA-N 0 1 497.586 6.648 1 0 JKAFMN CC(C)(C)c1ccc(C2=Cc3ccc(NC(=O)NC4CCCCC4)cc3C3=NCCCN23)cc1 ZINC000013555265 562973655 /nfs/dbraw/zinc/97/36/55/562973655.db2.gz YWTFRTNUBSJULV-UHFFFAOYSA-N 0 1 456.634 6.402 1 0 JKAFMN c1ccc(CCc2ccc(C3=C(Cc4ccccc4)c4ccccc4C4=NCCCN43)cc2)cc1 ZINC000013555284 562973715 /nfs/dbraw/zinc/97/37/15/562973715.db2.gz WFDFVRLNWYBFOT-UHFFFAOYSA-N 0 1 454.617 7.049 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(-c3ncco3)cc2C)c1Cl ZINC000013560318 562975302 /nfs/dbraw/zinc/97/53/02/562975302.db2.gz VDNHFRIBVSEFJN-UHFFFAOYSA-N 0 1 492.966 5.023 1 0 JKAFMN O=C([O-])[C@@H]1CC[N@@H+](Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1 ZINC000013586602 562976698 /nfs/dbraw/zinc/97/66/98/562976698.db2.gz BPANWCJVYBGZFM-GOSISDBHSA-N 0 1 461.505 5.919 1 0 JKAFMN CC[NH+](CC)CCc1c[nH]c2ccc([N-]S(=O)(=O)c3cccc4c(Cl)cccc43)cc12 ZINC000013611730 562979513 /nfs/dbraw/zinc/97/95/13/562979513.db2.gz VBNSQPAQKREKCT-UHFFFAOYSA-N 0 1 456.011 5.660 1 0 JKAFMN CC(C)[N@@H+](C)Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC(=O)N(C)C)c1 ZINC000013646681 562980738 /nfs/dbraw/zinc/98/07/38/562980738.db2.gz UDFRNEIVASONOX-UHFFFAOYSA-N 0 1 489.660 5.983 1 0 JKAFMN CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCC2)c1-c1ccccc1 ZINC000013646648 562980787 /nfs/dbraw/zinc/98/07/87/562980787.db2.gz JHYHVDRJIABSCO-NRFANRHFSA-N 0 1 487.644 5.464 1 0 JKAFMN O=C(Nc1cc(CO)cc(CO)c1)c1[nH]c(-c2ccc3ccccc3c2)nc1CC1CCCCCC1 ZINC000013674680 562983052 /nfs/dbraw/zinc/98/30/52/562983052.db2.gz LJPOVRFPXRICEZ-UHFFFAOYSA-N 0 1 483.612 5.980 1 0 JKAFMN CCCCc1[nH+]cc(/C=C(\Cc2ccc(Cl)c(Cl)c2)C(=O)[O-])n1Cc1ccccc1Cl ZINC000013728134 562985042 /nfs/dbraw/zinc/98/50/42/562985042.db2.gz WUNAGXZZIQAIEW-QGOAFFKASA-N 0 1 477.819 6.945 1 0 JKAFMN O=C([O-])[C@H]1CCC[N@@H+](CCOC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000013737902 562986348 /nfs/dbraw/zinc/98/63/48/562986348.db2.gz GTKDQZXNADEHML-IBGZPJMESA-N 0 1 469.503 5.209 1 0 JKAFMN Cc1c(CCN2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)C3CCCCC3)cc3c2n1CCC3 ZINC000013740435 562986701 /nfs/dbraw/zinc/98/67/01/562986701.db2.gz JNBKPDDHIOEPRK-UHFFFAOYSA-N 0 1 484.688 5.727 1 0 JKAFMN Cc1c(CCN2CCN(c3cc(C)ccn3)CC2)c2cc(C(=O)C(C)(C)C)cc3c2n1CCC3 ZINC000013740432 562986774 /nfs/dbraw/zinc/98/67/74/562986774.db2.gz IEDPHZOOSOPEJY-UHFFFAOYSA-N 0 1 458.650 5.193 1 0 JKAFMN Cc1ccccc1S(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013744975 562987906 /nfs/dbraw/zinc/98/79/06/562987906.db2.gz AYZGBDUXVJCUNJ-RUZDIDTESA-N 0 1 493.625 5.656 1 0 JKAFMN CCCC(CCC)C(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746900 562988295 /nfs/dbraw/zinc/98/82/95/562988295.db2.gz ZRTOCHSPKNRJKX-WDDWZANVSA-N 0 1 481.589 5.051 1 0 JKAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2cccc(F)c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760922 562989686 /nfs/dbraw/zinc/98/96/86/562989686.db2.gz MTTTXEBCEINSRT-IEUSDUHPSA-N 0 1 484.612 5.104 1 0 JKAFMN CC(C)[C@@H](c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761711 562990151 /nfs/dbraw/zinc/99/01/51/562990151.db2.gz FDBMQZFGLNMCLV-DEOSSOPVSA-N 0 1 499.604 5.732 1 0 JKAFMN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C/C=C/I ZINC000013761884 562990250 /nfs/dbraw/zinc/99/02/50/562990250.db2.gz ANVGMCMHHXCVBX-RDKMSUMHSA-N 0 1 480.173 5.052 1 0 JKAFMN C/C=C(\C)CC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@@H+]1CC(=O)N(CCCC)CCCC ZINC000013780894 562992043 /nfs/dbraw/zinc/99/20/43/562992043.db2.gz BCPQVTLHLOKUSN-ZFCIAJOFSA-N 0 1 486.653 5.059 1 0 JKAFMN O=C(CCCN1CCN(c2ccccc2F)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820555 562997513 /nfs/dbraw/zinc/99/75/13/562997513.db2.gz HMOAFJKVGORFBH-NDEPHWFRSA-N 0 1 475.633 5.239 1 0 JKAFMN O=C(CCCCN1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820589 562997531 /nfs/dbraw/zinc/99/75/31/562997531.db2.gz DYMSWAIKTQBIRC-GDLZYMKVSA-N 0 1 489.660 5.630 1 0 JKAFMN COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCCN34)cc2)cc(OC)c1OC ZINC000013833378 563000486 /nfs/dbraw/zinc/00/04/86/563000486.db2.gz PHOYZGLRYUFZJM-UHFFFAOYSA-N 0 1 454.570 5.462 1 0 JKAFMN COc1ccccc1[C@@H](CNC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1 ZINC000013835147 563001215 /nfs/dbraw/zinc/00/12/15/563001215.db2.gz LXJUOJZFZQVWGH-HXUWFJFHSA-N 0 1 488.472 5.619 1 0 JKAFMN COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(F)(F)F)cc2)c2ccsc2)CC1 ZINC000013861755 563002562 /nfs/dbraw/zinc/00/25/62/563002562.db2.gz IIWGHTTYGJACPE-QHCPKHFHSA-N 0 1 476.564 6.108 1 0 JKAFMN FC(F)(F)c1ccc(O[C@H](CCN2CCN(c3ccccc3Cl)CC2)c2ccccc2)cc1 ZINC000013861726 563002578 /nfs/dbraw/zinc/00/25/78/563002578.db2.gz FAVQYEYEEFOPQP-RUZDIDTESA-N 0 1 474.954 6.691 1 0 JKAFMN CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c3cc(Cl)ccc3[nH]c21 ZINC000013863928 563003644 /nfs/dbraw/zinc/00/36/44/563003644.db2.gz DBLQQFZKWOTGKW-DEOSSOPVSA-N 0 1 461.053 7.674 1 0 JKAFMN CC(C)[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1n[nH]c(=S)n1-c1ccccc1 ZINC000017217454 563013900 /nfs/dbraw/zinc/01/39/00/563013900.db2.gz RDHPZJKDACQRHG-DEOSSOPVSA-N 0 1 483.666 7.476 1 0 JKAFMN Cc1ccc(O)c(NCCCN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000022934264 563018764 /nfs/dbraw/zinc/01/87/64/563018764.db2.gz LAGZTOPVEFVHAS-UHFFFAOYSA-N 0 1 484.471 6.217 1 0 JKAFMN Cc1ccc(O)c(N(C)CCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000022934236 563018766 /nfs/dbraw/zinc/01/87/66/563018766.db2.gz NEEJNHCKUBUXDN-MUUNZHRXSA-N 0 1 464.053 5.588 1 0 JKAFMN Cc1ccc(O)c(NCCCN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 ZINC000022934228 563018783 /nfs/dbraw/zinc/01/87/83/563018783.db2.gz NCTNOLFSUSZBNE-MHZLTWQESA-N 0 1 450.026 5.563 1 0 JKAFMN Cc1ccc(O)c(N(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(C)C)c1 ZINC000022934273 563018837 /nfs/dbraw/zinc/01/88/37/563018837.db2.gz NSUVXNFYKVHTSF-UHFFFAOYSA-N 0 1 493.642 5.991 1 0 JKAFMN Fc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1 ZINC000022938657 563019274 /nfs/dbraw/zinc/01/92/74/563019274.db2.gz XFEZGNQTHVDGQK-UHFFFAOYSA-N 0 1 473.567 5.437 1 0 JKAFMN COc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022939432 563019463 /nfs/dbraw/zinc/01/94/63/563019463.db2.gz CDUYEXOQKSPFJG-GQCTYLIASA-N 0 1 478.583 5.410 1 0 JKAFMN COc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000022939438 563019507 /nfs/dbraw/zinc/01/95/07/563019507.db2.gz KFSJDULVAZTEOX-HWKANZROSA-N 0 1 478.583 5.410 1 0 JKAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(OC3CC3)c2C)c1Cl ZINC000026152253 563022472 /nfs/dbraw/zinc/02/24/72/563022472.db2.gz OOIWVYXBKHBFHT-UHFFFAOYSA-N 0 1 496.010 5.217 1 0 JKAFMN CN(C)C(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000026188817 563024169 /nfs/dbraw/zinc/02/41/69/563024169.db2.gz OAHRZWRIQLQPSK-UNMCSNQZSA-N 0 1 488.472 5.535 1 0 JKAFMN CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCN(C(=O)CN3CCCCC3)C=C21 ZINC000026258995 563024663 /nfs/dbraw/zinc/02/46/63/563024663.db2.gz BSRZWKSPSYIBBD-FBLLAGFSSA-N 0 1 482.709 6.558 1 0 JKAFMN Cc1c2cccc3c2n(c1-c1cc(C)c(O)c(C)c1)C[C@H](CCN1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026401823 563027561 /nfs/dbraw/zinc/02/75/61/563027561.db2.gz MJROCKFCUPCOPX-VWLOTQADSA-N 0 1 496.655 5.616 1 0 JKAFMN COc1cc(-c2c(C)c3cccc4c3n2C[C@H](CCN2CCN(c3cc(C)ccn3)CC2)O4)ccc1O ZINC000026473171 563028017 /nfs/dbraw/zinc/02/80/17/563028017.db2.gz NJNGWQSMOHNUIR-QHCPKHFHSA-N 0 1 498.627 5.008 1 0 JKAFMN CNc1ccc(-c2[nH]c(-c3ccc(/C=C/CCOC)cc3)nc2-c2ccc(N(C)C)cc2)cc1 ZINC000026575866 563030462 /nfs/dbraw/zinc/03/04/62/563030462.db2.gz RPIKCBYIFATUNJ-FNORWQNLSA-N 0 1 452.602 6.568 1 0 JKAFMN CCOCCC=Cc1ccc(-c2nc(-c3ccc(N(CC)CC)cc3)c(-c3ccc(NC)cc3)[nH]2)cc1 ZINC000026577224 563030682 /nfs/dbraw/zinc/03/06/82/563030682.db2.gz FMHIIGIVPNUNDL-CSKARUKUSA-N 0 1 494.683 7.738 1 0 JKAFMN CC(C)c1ccc(COCCN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026654565 563032281 /nfs/dbraw/zinc/03/22/81/563032281.db2.gz XLXTZKYKNYUDRP-LJAQVGFWSA-N 0 1 463.065 6.387 1 0 JKAFMN Cc1cc(=O)oc2cc(CCc3[nH]nc4cccc(OCc5ccc(C(C)(C)C)cc5)c43)ccc12 ZINC000026722387 563033887 /nfs/dbraw/zinc/03/38/87/563033887.db2.gz SYCOIFMQNYRBFC-UHFFFAOYSA-N 0 1 466.581 6.639 1 0 JKAFMN O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(=O)cc(C(F)(F)F)oc3c2)CC1 ZINC000026752631 563035327 /nfs/dbraw/zinc/03/53/27/563035327.db2.gz JYMILJNWVCATJT-UHFFFAOYSA-N 0 1 477.454 5.315 1 0 JKAFMN O=c1oc2cc([O-])ccc2c(-c2cccc(OCCCC[NH+]3CCCCC3)c2)c1-c1ccccc1 ZINC000027080988 563038976 /nfs/dbraw/zinc/03/89/76/563038976.db2.gz AKPVOPBVPQYJSI-UHFFFAOYSA-N 0 1 469.581 6.478 1 0 JKAFMN CCCc1c(Cl)c(Cl)ccc1OC[C@@H]([NH3+])COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000027198276 563041290 /nfs/dbraw/zinc/04/12/90/563041290.db2.gz YVVOPKMDWJEWHG-VAODSVERSA-N 0 1 481.401 5.055 1 0 JKAFMN FC(F)(F)c1ccc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1 ZINC000027525379 563045499 /nfs/dbraw/zinc/04/54/99/563045499.db2.gz GBGJHGBFMCNNKU-RRPNLBNLSA-N 0 1 451.532 6.517 1 0 JKAFMN Clc1cc(Cl)cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000027526350 563045613 /nfs/dbraw/zinc/04/56/13/563045613.db2.gz VLLJECVRBGSGCF-SVBPBHIXSA-N 0 1 452.425 6.805 1 0 JKAFMN c1ccc(Oc2cccc(CO[C@@H]3C4CCN(CC4)[C@H]3C(c3ccccc3)c3ccccc3)c2)cc1 ZINC000027527311 563045754 /nfs/dbraw/zinc/04/57/54/563045754.db2.gz OKIXEUMIQOKHID-JHOUSYSJSA-N 0 1 475.632 7.290 1 0 JKAFMN Brc1ccccc1CO[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000027547748 563045777 /nfs/dbraw/zinc/04/57/77/563045777.db2.gz UNKSVANIANTVBC-RRPNLBNLSA-N 0 1 462.431 6.261 1 0 JKAFMN c1ccc(Oc2cccc(CO[C@H]3C4CCN(CC4)[C@@H]3C(c3ccccc3)c3ccccc3)c2)cc1 ZINC000027527313 563045818 /nfs/dbraw/zinc/04/58/18/563045818.db2.gz OKIXEUMIQOKHID-SAIUNTKASA-N 0 1 475.632 7.290 1 0 JKAFMN FC(F)(F)c1cccc(CO[C@H]2C3CCN(CC3)[C@@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000027547873 563045855 /nfs/dbraw/zinc/04/58/55/563045855.db2.gz FWWHAAGOCFCRFY-SXOMAYOGSA-N 0 1 451.532 6.517 1 0 JKAFMN FC(F)(F)c1cccc(CO[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1 ZINC000027547877 563045907 /nfs/dbraw/zinc/04/59/07/563045907.db2.gz FWWHAAGOCFCRFY-RRPNLBNLSA-N 0 1 451.532 6.517 1 0 JKAFMN CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000027560903 563046817 /nfs/dbraw/zinc/04/68/17/563046817.db2.gz HRRMKHNTCGBOJB-UHFFFAOYSA-N 0 1 498.608 6.220 1 0 JKAFMN O=C(/C=C/c1cccnc1)NCCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000027648497 563048407 /nfs/dbraw/zinc/04/84/07/563048407.db2.gz RROHYJBRIYRRFY-MEQIQYKBSA-N 0 1 489.063 5.052 1 0 JKAFMN Fc1ccc(N(CCCN2CCC(n3c4ccccc4[nH]c3=S)CC2)c2ccc(F)cc2)cc1 ZINC000027710353 563049755 /nfs/dbraw/zinc/04/97/55/563049755.db2.gz LHZFLAOBGSNRLT-UHFFFAOYSA-N 0 1 478.612 6.842 1 0 JKAFMN COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccccc3Cl)CC1)OCC(C)(C)C2 ZINC000027729888 563050708 /nfs/dbraw/zinc/05/07/08/563050708.db2.gz FKHZSTICIOGZDZ-HSZRJFAPSA-N 0 1 459.030 5.210 1 0 JKAFMN O=[S@@](c1ccccc1)[C@@H](c1ccccc1)C1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1 ZINC000027895874 563052998 /nfs/dbraw/zinc/05/29/98/563052998.db2.gz SFQVLTFYZUJXAH-NDOVKIIASA-N 0 1 476.617 5.226 1 0 JKAFMN CCCN1CCN(c2ccc(C(=O)c3c4ccc(O)cc4sc3-c3ccc(O)cc3)cc2)CC1 ZINC000028121950 563056858 /nfs/dbraw/zinc/05/68/58/563056858.db2.gz WGTIVECTUKJFEB-UHFFFAOYSA-N 0 1 472.610 5.743 1 0 JKAFMN O=C1/C(=C/c2ccccc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028239248 563058667 /nfs/dbraw/zinc/05/86/67/563058667.db2.gz SVSXJEHCGDMBTP-LHLOQNFPSA-N 0 1 458.005 5.440 1 0 JKAFMN CCN1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)ccn2)CC1 ZINC000028336638 563060023 /nfs/dbraw/zinc/06/00/23/563060023.db2.gz QYUFCZSIEVIMAJ-UHFFFAOYSA-N 0 1 485.619 7.184 1 0 JKAFMN Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(F)(F)CC3)cc2)cc1 ZINC000028379729 563062842 /nfs/dbraw/zinc/06/28/42/563062842.db2.gz CUYHFNHMFKPTRI-IZZNHLLZSA-N 0 1 499.579 6.175 1 0 JKAFMN CCNC(=O)c1ccc(C(c2cccc(CCC(=O)[O-])c2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028383809 563063122 /nfs/dbraw/zinc/06/31/22/563063122.db2.gz QFNCTTTZVRYNOQ-HNRBIFIRSA-N 0 1 498.623 5.675 1 0 JKAFMN O=C([O-])COc1cccc2c1CCC[C@H]2[NH2+]Cc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000028473974 563065714 /nfs/dbraw/zinc/06/57/14/563065714.db2.gz MHUQOHMALHNVPU-HSZRJFAPSA-N 0 1 454.526 5.639 1 0 JKAFMN O=C([O-])C[C@@H](c1cccc2ccccc21)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000028474808 563065764 /nfs/dbraw/zinc/06/57/64/563065764.db2.gz FPNJXNHCYRVYBH-LJAQVGFWSA-N 0 1 491.591 6.233 1 0 JKAFMN COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2 ZINC000028522553 563066605 /nfs/dbraw/zinc/06/66/05/563066605.db2.gz VRZFVFUNXILBIL-UHFFFAOYSA-N 0 1 492.623 5.174 1 0 JKAFMN COc1cc(CN2CCC(N3C(=O)Nc4ccccc4[C@@H]3c3ccccc3)CC2)cc(OC)c1OC ZINC000028568207 563070021 /nfs/dbraw/zinc/07/00/21/563070021.db2.gz OYOUVGRLDPUPBY-MHZLTWQESA-N 0 1 487.600 5.314 1 0 JKAFMN COc1cc(CN2CCC(N3C(=O)Nc4ccccc4[C@@H]3c3ccccc3)CC2)cc(OC)c1 ZINC000028568134 563070035 /nfs/dbraw/zinc/07/00/35/563070035.db2.gz LVTCLDFSGDZRNY-MHZLTWQESA-N 0 1 457.574 5.305 1 0 JKAFMN CC(C)(C)c1ccc(-c2cccc(-c3nc4ccc(C=C5SC(=S)NC5=O)cc4[nH]3)c2)cc1 ZINC000028570494 563070716 /nfs/dbraw/zinc/07/07/16/563070716.db2.gz ZDLZBIIOVKVDFC-UCQKPKSFSA-N 0 1 469.635 7.524 1 0 JKAFMN O=C(CCCN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccc(Cl)cc1Cl ZINC000028647025 563073474 /nfs/dbraw/zinc/07/34/74/563073474.db2.gz LSSMUSDFLYRDMT-UHFFFAOYSA-N 0 1 458.792 5.322 1 0 JKAFMN COc1ccccc1N1CCN(CCCC(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)CC1 ZINC000028647181 563073585 /nfs/dbraw/zinc/07/35/85/563073585.db2.gz QWRXAOHMOVIETR-UHFFFAOYSA-N 0 1 456.801 5.196 1 0 JKAFMN Clc1cccc(N2CCN(CCCCOc3ccc(-c4cn5ccccc5n4)cc3)CC2)c1Cl ZINC000028711423 563076463 /nfs/dbraw/zinc/07/64/63/563076463.db2.gz LCQHZYPIAQQJES-UHFFFAOYSA-N 0 1 495.454 6.289 1 0 JKAFMN C[C@H]1CN(Cc2ccc(CN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc2)C[C@H](C)O1 ZINC000028821663 563080697 /nfs/dbraw/zinc/08/06/97/563080697.db2.gz AWVOBGFKVYPFBL-OALUTQOASA-N 0 1 484.587 7.118 1 0 JKAFMN C[S@](=O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc4cc(-c5ccccc5)ccc4c3)[nH]2)cc1 ZINC000028823972 563081748 /nfs/dbraw/zinc/08/17/48/563081748.db2.gz RJWAZQFXAPSWMZ-PSXMRANNSA-N 0 1 485.612 7.363 1 0 JKAFMN COc1ccc2cc(-c3[nH]c(-c4ccc([S@@](C)=O)cc4C)nc3-c3ccncc3)ccc2c1 ZINC000028824348 563081900 /nfs/dbraw/zinc/08/19/00/563081900.db2.gz SAVGVJZNZBOAKW-XIFFEERXSA-N 0 1 453.567 6.013 1 0 JKAFMN COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc3-c3ccncc3)ccc2c1 ZINC000028824346 563081921 /nfs/dbraw/zinc/08/19/21/563081921.db2.gz KOVZYHXVGPUREJ-UHFFFAOYSA-N 0 1 455.539 5.371 1 0 JKAFMN COc1ccc2cc(-c3[nH]c(-c4ccc([S@@](C)=O)cc4Cl)nc3-c3ccncc3)ccc2c1 ZINC000028824352 563081927 /nfs/dbraw/zinc/08/19/27/563081927.db2.gz WTIQLLRDBWUMJC-XIFFEERXSA-N 0 1 473.985 6.358 1 0 JKAFMN O=C1c2ccccc2C(=O)N1CCCCN1CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1 ZINC000028869911 563084021 /nfs/dbraw/zinc/08/40/21/563084021.db2.gz REKOUMNGFHDWDG-UHFFFAOYSA-N 0 1 496.632 5.461 1 0 JKAFMN O=C(NCCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)C1CCCCC1 ZINC000028869796 563084025 /nfs/dbraw/zinc/08/40/25/563084025.db2.gz BYOXBMSRXGFRQY-HHHXNRCGSA-N 0 1 468.085 5.524 1 0 JKAFMN O=C(NCCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccs1 ZINC000028869784 563084078 /nfs/dbraw/zinc/08/40/78/563084078.db2.gz CUKXVIBQJUBHRB-RUZDIDTESA-N 0 1 468.066 5.319 1 0 JKAFMN Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000028870790 563084184 /nfs/dbraw/zinc/08/41/84/563084184.db2.gz ZQYDGNFJUZIZMA-UHFFFAOYSA-N 0 1 471.312 5.633 1 0 JKAFMN CC1(C)CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2cc(Cl)c(Cl)cc21 ZINC000028886399 563085022 /nfs/dbraw/zinc/08/50/22/563085022.db2.gz GAXICRLQZFWIKP-JOCHJYFZSA-N 0 1 458.433 5.534 1 0 JKAFMN O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncc2)cc1 ZINC000028952786 563087761 /nfs/dbraw/zinc/08/77/61/563087761.db2.gz DLAYCJBYBGIRHS-UHFFFAOYSA-N 0 1 458.440 6.359 1 0 JKAFMN FC(F)(F)c1ccc(-c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2Cl)cc1 ZINC000028953853 563088106 /nfs/dbraw/zinc/08/81/06/563088106.db2.gz BTYALXYBVLKQFV-UHFFFAOYSA-N 0 1 475.824 5.489 1 0 JKAFMN O=C(Cc1ccccc1)N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038642 563090783 /nfs/dbraw/zinc/09/07/83/563090783.db2.gz AKTHZRZKYPJJRC-HHHXNRCGSA-N 0 1 496.680 5.007 1 0 JKAFMN Fc1ccc(C[C@@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2cccnc2)C3)cc1 ZINC000029128070 563096055 /nfs/dbraw/zinc/09/60/55/563096055.db2.gz NNNYOHDJEYLLKD-LJAQVGFWSA-N 0 1 468.551 5.620 1 0 JKAFMN Nc1nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc2n1-c1ccccc1 ZINC000029130806 563097115 /nfs/dbraw/zinc/09/71/15/563097115.db2.gz FBAOMSQXJXDFPJ-UHFFFAOYSA-N 0 1 463.491 6.610 1 0 JKAFMN Nc1nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc2n1-c1ccccc1 ZINC000029130806 563097116 /nfs/dbraw/zinc/09/71/16/563097116.db2.gz FBAOMSQXJXDFPJ-UHFFFAOYSA-N 0 1 463.491 6.610 1 0 JKAFMN CC(C)(C)Cn1cnc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccc(F)cc3)nc21 ZINC000029131527 563097124 /nfs/dbraw/zinc/09/71/24/563097124.db2.gz MRTSPTRJKFTETB-UHFFFAOYSA-N 0 1 461.491 6.619 1 0 JKAFMN COc1cc2nccc(Nc3ccc4c(cccc4C(=O)Nc4ccc(Cl)cc4)c3)c2cc1OC ZINC000029134628 563098021 /nfs/dbraw/zinc/09/80/21/563098021.db2.gz BMOOIPUTRDUUMJ-UHFFFAOYSA-N 0 1 483.955 7.055 1 0 JKAFMN CC[N@@H+]1C/C(=C\c2ccc(Cl)cc2)C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000031904850 563108981 /nfs/dbraw/zinc/10/89/81/563108981.db2.gz FZTNUZOREMAQPD-FJIYFEHPSA-N 0 1 462.424 6.946 1 0 JKAFMN CCN1C/C(=C\c2ccc(Cl)cc2)C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C1 ZINC000031904850 563108982 /nfs/dbraw/zinc/10/89/82/563108982.db2.gz FZTNUZOREMAQPD-FJIYFEHPSA-N 0 1 462.424 6.946 1 0 JKAFMN COc1cc(C(C)=O)ccc1OCCCN1CCC([C@](O)(c2ccccc2)c2ccc(F)cc2)CC1 ZINC000034289891 563113068 /nfs/dbraw/zinc/11/30/68/563113068.db2.gz SXNQUTWAVUUOFI-PMERELPUSA-N 0 1 491.603 5.454 1 0 JKAFMN CC(C)(C)c1ccc(-c2nc3c(cccc3N3CCN(Cc4ccc5ncccc5c4)CC3)[nH]2)cc1 ZINC000034637603 563114232 /nfs/dbraw/zinc/11/42/32/563114232.db2.gz IEJOVNUMBFLFRJ-UHFFFAOYSA-N 0 1 475.640 6.398 1 0 JKAFMN CCCCc1ncc(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)[nH]1 ZINC000035064329 563118570 /nfs/dbraw/zinc/11/85/70/563118570.db2.gz GEHKGKWUUHCQHS-LJAQVGFWSA-N 0 1 451.570 5.826 1 0 JKAFMN C[C@H]1C[N@H+]2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(=O)[O-])c1 ZINC000035075259 563118789 /nfs/dbraw/zinc/11/87/89/563118789.db2.gz ILKDAQHWNBLOEZ-XDFFSJMGSA-N 0 1 454.614 5.610 1 0 JKAFMN Cc1ccc([C@@H](c2ccccc2)N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000035873260 563120923 /nfs/dbraw/zinc/12/09/23/563120923.db2.gz RWSPYBHNSGQITH-MGBGTMOVSA-N 0 1 489.663 6.375 1 0 JKAFMN FC(F)(F)c1cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c(-c2nccs2)c1 ZINC000035881794 563121067 /nfs/dbraw/zinc/12/10/67/563121067.db2.gz XCNFCMREGLGKMX-UHFFFAOYSA-N 0 1 498.456 5.446 1 0 JKAFMN C[NH+]1CCN([C@@H]2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)[O-])cc4n3C2)CC1 ZINC000035939960 563121491 /nfs/dbraw/zinc/12/14/91/563121491.db2.gz KJZBMVNHANPLFP-QFIPXVFZSA-N 0 1 473.617 5.063 1 0 JKAFMN Cc1cccc(Nc2cc(CN(Cc3ccccc3C(F)(F)F)CC3CCCCC3)nn2C)c1C ZINC000036159673 563122968 /nfs/dbraw/zinc/12/29/68/563122968.db2.gz TVKMIHZXEKOHEV-UHFFFAOYSA-N 0 1 484.610 7.382 1 0 JKAFMN CCO[C@H]1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1 ZINC000037858307 563130916 /nfs/dbraw/zinc/13/09/16/563130916.db2.gz JFNDFNQIAHFSSW-SANMLTNESA-N 0 1 482.632 5.475 1 0 JKAFMN O=C1NC[C@H](c2ccccc2)C12CCN(C1(c3ccc(OC(F)(F)F)cc3)CCCCC1)CC2 ZINC000038147564 563131801 /nfs/dbraw/zinc/13/18/01/563131801.db2.gz XOBVYGFLFIMBKT-HSZRJFAPSA-N 0 1 472.551 5.740 1 0 JKAFMN O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4CC4(F)F)cc3[nH]2)cc1)c1ccccc1Cl ZINC000038147878 563131926 /nfs/dbraw/zinc/13/19/26/563131926.db2.gz YYBRDJACMSSFST-KRWDZBQOSA-N 0 1 466.875 5.729 1 0 JKAFMN O=C([O-])[C@H]1CCC[N@@H+](CCO[C@H](c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)C1 ZINC000038153735 563132566 /nfs/dbraw/zinc/13/25/66/563132566.db2.gz IECCVNACZVCBPJ-OXJNMPFZSA-N 0 1 476.322 5.915 1 0 JKAFMN FC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2cc1Br ZINC000038157654 563132861 /nfs/dbraw/zinc/13/28/61/563132861.db2.gz RBOPCJUWLWVANT-UHFFFAOYSA-N 0 1 494.237 5.085 1 0 JKAFMN Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000040379103 563137106 /nfs/dbraw/zinc/13/71/06/563137106.db2.gz VIJNCDUDLOASFU-UHFFFAOYSA-N 0 1 480.534 5.798 1 0 JKAFMN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2 ZINC000040431077 563143746 /nfs/dbraw/zinc/14/37/46/563143746.db2.gz ODHCHTTWWBSKNC-UHFFFAOYSA-N 0 1 461.487 6.064 1 0 JKAFMN COc1cc(C(C)=O)ccc1OCCCN1CCC([C@](O)(c2ccccc2)C2CCCCC2)CC1 ZINC000040503857 563144721 /nfs/dbraw/zinc/14/47/21/563144721.db2.gz QQTPFWHWKHMTSV-PMERELPUSA-N 0 1 479.661 5.847 1 0 JKAFMN C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)[O-])ccc2c1)n1ccnc1)[N@@H+](C)C1CCCCC1 ZINC000040564214 563145284 /nfs/dbraw/zinc/14/52/84/563145284.db2.gz ITQXAONDFWOMPJ-IBVKSMDESA-N 0 1 463.622 5.768 1 0 JKAFMN CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4c(cccc4C)[nH]3)c3ccccc23)n1 ZINC000040848285 563149611 /nfs/dbraw/zinc/14/96/11/563149611.db2.gz NMQGVPMNRSWCJZ-UHFFFAOYSA-N 0 1 473.540 6.454 1 0 JKAFMN COC(=O)NC1(c2ccccc2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl ZINC000040875234 563152227 /nfs/dbraw/zinc/15/22/27/563152227.db2.gz JIJLWHJNZOIXHR-QOEARLRASA-N 0 1 495.450 6.961 1 0 JKAFMN COc1ccc(CC2(O)C[C@H]3CC[C@@H](C2)N3[C@@H](c2ccccc2Cl)c2ccc(C)cc2Cl)nc1 ZINC000040878547 563152705 /nfs/dbraw/zinc/15/27/05/563152705.db2.gz FCAIKVZTCKWJCO-PDRSKMGGSA-N 0 1 497.466 6.395 1 0 JKAFMN CCOC(=O)C1CCN([C@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)CC1 ZINC000040894844 563153702 /nfs/dbraw/zinc/15/37/02/563153702.db2.gz DURBQXQTMNMQGT-HSZRJFAPSA-N 0 1 483.406 5.370 1 0 JKAFMN COc1ccc(CSc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)c(=O)[nH]2)cc1 ZINC000040897521 563154180 /nfs/dbraw/zinc/15/41/80/563154180.db2.gz ZLTFDKGXKXTDKB-UHFFFAOYSA-N 0 1 488.453 6.008 1 0 JKAFMN C[N@@H+](Cc1ccc(C(=O)[O-])cc1)[C@H]1CCCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000040933639 563156941 /nfs/dbraw/zinc/15/69/41/563156941.db2.gz SZLOJPBRQXHOLB-VWLOTQADSA-N 0 1 487.600 5.102 1 0 JKAFMN O=C([O-])c1ccc(C[N@H+]2CC[C@@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1 ZINC000040934106 563157233 /nfs/dbraw/zinc/15/72/33/563157233.db2.gz UGEPDKKVEJHVMJ-HSZRJFAPSA-N 0 1 455.514 5.519 1 0 JKAFMN O=C([O-])c1ccc(C[N@H+]2CCC[C@H](Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1 ZINC000040934722 563157526 /nfs/dbraw/zinc/15/75/26/563157526.db2.gz MERNBUIIDBIGFK-DEOSSOPVSA-N 0 1 483.568 6.299 1 0 JKAFMN CCO[C@@H](Cc1ccc(OCCC[N@@H+]2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040950274 563159385 /nfs/dbraw/zinc/15/93/85/563159385.db2.gz OBLLJVOXHWIASZ-DEOSSOPVSA-N 0 1 477.523 5.296 1 0 JKAFMN CCO[C@@H](Cc1ccc(OCCC[N@@H+]2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000040950278 563159404 /nfs/dbraw/zinc/15/94/04/563159404.db2.gz ZBJYTLVBCAOWHI-DEOSSOPVSA-N 0 1 478.416 5.584 1 0 JKAFMN CCc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)s1 ZINC000040952618 563159909 /nfs/dbraw/zinc/15/99/09/563159909.db2.gz IUORVMGQLLUQHC-UHFFFAOYSA-N 0 1 473.690 6.177 1 0 JKAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](Cc3ccccc3)c3ccccc3)c2)[nH]1 ZINC000040955132 563160738 /nfs/dbraw/zinc/16/07/38/563160738.db2.gz FFXPRRUGNJIYEZ-RUZDIDTESA-N 0 1 480.612 7.396 1 0 JKAFMN CCCN1C(=O)CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O ZINC000040974616 563161784 /nfs/dbraw/zinc/16/17/84/563161784.db2.gz WPTDYRIQRNGYLI-AREMUKBSSA-N 0 1 483.450 5.158 1 0 JKAFMN CC(C)(C)c1csc(/C=C/c2cccc(Cn3c4ccccc4c4c3CC[N@H+](CCC(=O)[O-])C4)c2)n1 ZINC000043012414 563164178 /nfs/dbraw/zinc/16/41/78/563164178.db2.gz LIXLQTJCLAHKPU-VAWYXSNFSA-N 0 1 499.680 6.447 1 0 JKAFMN O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000043015793 563164495 /nfs/dbraw/zinc/16/44/95/563164495.db2.gz ITPKSFPOKCAQLA-MRXNPFEDSA-N 0 1 497.863 5.101 1 0 JKAFMN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Oc2ccccc2Cl)cc1 ZINC000043024767 563165473 /nfs/dbraw/zinc/16/54/73/563165473.db2.gz VARUHUWVEZWXBA-UHFFFAOYSA-N 0 1 499.038 7.271 1 0 JKAFMN O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000043062419 563165896 /nfs/dbraw/zinc/16/58/96/563165896.db2.gz JOQYPLYTDARIBO-UHFFFAOYSA-N 0 1 451.392 5.588 1 0 JKAFMN Cc1csc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1 ZINC000043069737 563166244 /nfs/dbraw/zinc/16/62/44/563166244.db2.gz WTNLMFLTAIVXML-UHFFFAOYSA-N 0 1 470.519 6.033 1 0 JKAFMN CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])s2)[nH+]1 ZINC000043177291 563168214 /nfs/dbraw/zinc/16/82/14/563168214.db2.gz NWOOORGYRVRDTD-IBGZPJMESA-N 0 1 492.428 5.093 1 0 JKAFMN CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)CC1 ZINC000045167789 563173296 /nfs/dbraw/zinc/17/32/96/563173296.db2.gz ISJGCVVCMXBBAC-UHFFFAOYSA-N 0 1 493.533 5.102 1 0 JKAFMN CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)CC1 ZINC000045167768 563173305 /nfs/dbraw/zinc/17/33/05/563173305.db2.gz DMCIIXKHDATKIX-UHFFFAOYSA-N 0 1 493.533 5.102 1 0 JKAFMN COc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(Cc2ccccc2)CC1 ZINC000045168896 563173926 /nfs/dbraw/zinc/17/39/26/563173926.db2.gz RQGDFOJNXCOPGO-UHFFFAOYSA-N 0 1 494.433 5.341 1 0 JKAFMN Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1OC1CCN(Cc2ccc(F)cc2)CC1 ZINC000045169044 563174044 /nfs/dbraw/zinc/17/40/44/563174044.db2.gz RJCMBYPTXPLYLP-UHFFFAOYSA-N 0 1 469.560 5.978 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)Nc5ccc(Cl)c(Cl)c5)cc4)cc3)[nH]c21 ZINC000045186729 563174238 /nfs/dbraw/zinc/17/42/38/563174238.db2.gz LDTSCTOGVWLWJO-UHFFFAOYSA-N 0 1 487.390 8.156 1 0 JKAFMN CC(=O)Nc1ccc(CN(Cc2ccc(F)cc2)Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000045187056 563174283 /nfs/dbraw/zinc/17/42/83/563174283.db2.gz LAEHJRVERWVZBR-UHFFFAOYSA-N 0 1 454.545 6.779 1 0 JKAFMN CC(=O)Nc1ncc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)s1 ZINC000045187196 563174311 /nfs/dbraw/zinc/17/43/11/563174311.db2.gz FTMJSCHJOIZRFJ-UHFFFAOYSA-N 0 1 471.517 5.703 1 0 JKAFMN CC(C)COc1ccc(Cl)cc1Cc1nc(-c2nc3nc(N4CCN(C)CC4)ccc3[nH]2)cs1 ZINC000045187984 563174617 /nfs/dbraw/zinc/17/46/17/563174617.db2.gz GCHRMHIQUSPFSJ-UHFFFAOYSA-N 0 1 497.068 5.112 1 0 JKAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccc(F)cc2)n1 ZINC000045189081 563175010 /nfs/dbraw/zinc/17/50/10/563175010.db2.gz IIJMZYXDHYDSOM-VWLOTQADSA-N 0 1 469.564 5.241 1 0 JKAFMN CC(=O)Nc1ccc(CN(Cc2ccc(OC(C)(C)C)cc2)Cc2ccc3c(c2)OCCO3)cc1 ZINC000045189030 563175071 /nfs/dbraw/zinc/17/50/71/563175071.db2.gz LXVGBZGSAYUTDF-UHFFFAOYSA-N 0 1 474.601 5.796 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)[C@@H]5CC(=O)Nc6ccccc65)cc4)c3)[nH]c21 ZINC000045189414 563175188 /nfs/dbraw/zinc/17/51/88/563175188.db2.gz GOSOTKNVLNUEPA-XMMPIXPASA-N 0 1 472.548 6.270 1 0 JKAFMN CCCc1cc(OC)c(C[C@@H]2c3cc([O-])c(Cl)cc3[C@H](c3ccccc3)C[N@H+]2C)cc1OC ZINC000045192519 563176256 /nfs/dbraw/zinc/17/62/56/563176256.db2.gz IYLAZUJRKCNETC-UKILVPOCSA-N 0 1 466.021 6.376 1 0 JKAFMN CCCc1cc(OC)c(C[C@@H]2c3cc([O-])c(Cl)cc3[C@H](c3ccccc3)C[N@@H+]2C)cc1OC ZINC000045192519 563176257 /nfs/dbraw/zinc/17/62/57/563176257.db2.gz IYLAZUJRKCNETC-UKILVPOCSA-N 0 1 466.021 6.376 1 0 JKAFMN C[C@H](O)[C@@H]1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045192340 563176270 /nfs/dbraw/zinc/17/62/70/563176270.db2.gz POOCNGLPOYEQQS-GKVSMKOHSA-N 0 1 493.529 6.291 1 0 JKAFMN CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)cn1 ZINC000045192505 563176284 /nfs/dbraw/zinc/17/62/84/563176284.db2.gz OBWDUKIXDWKHIP-UHFFFAOYSA-N 0 1 461.525 5.811 1 0 JKAFMN CCCc1cc(OC)c(C[C@H]2c3cc([O-])c(Cl)cc3[C@@H](c3ccccc3)C[N@H+]2C)cc1OC ZINC000045192527 563176350 /nfs/dbraw/zinc/17/63/50/563176350.db2.gz IYLAZUJRKCNETC-NOZRDPDXSA-N 0 1 466.021 6.376 1 0 JKAFMN CCCc1cc(OC)c(C[C@H]2c3cc([O-])c(Cl)cc3[C@@H](c3ccccc3)C[N@@H+]2C)cc1OC ZINC000045192527 563176351 /nfs/dbraw/zinc/17/63/51/563176351.db2.gz IYLAZUJRKCNETC-NOZRDPDXSA-N 0 1 466.021 6.376 1 0 JKAFMN CCCc1cc(OC)c(C[C@H]2c3cc([O-])c(Cl)cc3[C@H](c3ccccc3)C[N@H+]2C)cc1OC ZINC000045192522 563176434 /nfs/dbraw/zinc/17/64/34/563176434.db2.gz IYLAZUJRKCNETC-ZCYQVOJMSA-N 0 1 466.021 6.376 1 0 JKAFMN CCCc1cc(OC)c(C[C@H]2c3cc([O-])c(Cl)cc3[C@H](c3ccccc3)C[N@@H+]2C)cc1OC ZINC000045192522 563176435 /nfs/dbraw/zinc/17/64/35/563176435.db2.gz IYLAZUJRKCNETC-ZCYQVOJMSA-N 0 1 466.021 6.376 1 0 JKAFMN Cc1nc(C)c(CC(=O)Nc2ccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)cc2)s1 ZINC000045193708 563176784 /nfs/dbraw/zinc/17/67/84/563176784.db2.gz RKEHLUYZXWTQHY-UHFFFAOYSA-N 0 1 452.583 6.460 1 0 JKAFMN CC(C)(C)c1ccc(CN2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193802 563176799 /nfs/dbraw/zinc/17/67/99/563176799.db2.gz XNECPWQLKHFHMF-HSZRJFAPSA-N 0 1 481.105 7.151 1 0 JKAFMN Cc1ccc(NC(=O)c2ccc3nccnc3c2)cc1OC1CCN(Cc2ccc(F)cc2)CC1 ZINC000045195598 563177578 /nfs/dbraw/zinc/17/75/78/563177578.db2.gz NPQVLHNCSKIWEV-UHFFFAOYSA-N 0 1 470.548 5.373 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)NCc5ccc(F)cc5)cc4)cc3)[nH]c21 ZINC000045195989 563177701 /nfs/dbraw/zinc/17/77/01/563177701.db2.gz MBHQQTYLNCCYTQ-UHFFFAOYSA-N 0 1 450.517 6.666 1 0 JKAFMN Cc1nnsc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045196136 563177808 /nfs/dbraw/zinc/17/78/08/563177808.db2.gz NHQADJKWMJULSS-UHFFFAOYSA-N 0 1 479.487 6.328 1 0 JKAFMN CC(C)c1ccc(CN2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045196355 563177919 /nfs/dbraw/zinc/17/79/19/563177919.db2.gz ZRXAEZDCFXNERP-QHCPKHFHSA-N 0 1 467.078 6.976 1 0 JKAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2ccccc2)n1 ZINC000045201768 563178462 /nfs/dbraw/zinc/17/84/62/563178462.db2.gz QILYPRZKQFHYCV-VWLOTQADSA-N 0 1 451.574 5.102 1 0 JKAFMN Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCc3cccc(F)c3)n2)c1 ZINC000045202141 563178586 /nfs/dbraw/zinc/17/85/86/563178586.db2.gz NELWGSYVPMQILL-SANMLTNESA-N 0 1 483.591 5.184 1 0 JKAFMN CS(=O)(=O)c1ccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1 ZINC000045202547 563178864 /nfs/dbraw/zinc/17/88/64/563178864.db2.gz JNZSTQOXZAHBCG-UHFFFAOYSA-N 0 1 467.594 5.590 1 0 JKAFMN CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)CC1 ZINC000045202736 563178966 /nfs/dbraw/zinc/17/89/66/563178966.db2.gz RIZOZCBPVTYIHJ-UHFFFAOYSA-N 0 1 493.533 5.102 1 0 JKAFMN CC[N@H+](CCN(C)C)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045203068 563179123 /nfs/dbraw/zinc/17/91/23/563179123.db2.gz DPSBOPZJLYIEAO-UHFFFAOYSA-N 0 1 488.657 5.086 1 0 JKAFMN CC[N@@H+](CCN(C)C)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045203068 563179125 /nfs/dbraw/zinc/17/91/25/563179125.db2.gz DPSBOPZJLYIEAO-UHFFFAOYSA-N 0 1 488.657 5.086 1 0 JKAFMN CCCCCc1cc(O)c2c(c1)OC(C)(C)C[C@H]2C1=CCN(Cc2cnc3ccccc3c2)CC1 ZINC000045202955 563179156 /nfs/dbraw/zinc/17/91/56/563179156.db2.gz OCDPKTIICXDZKC-SANMLTNESA-N 0 1 470.657 7.150 1 0 JKAFMN C[C@@H](O)[C@@H]1CCCCN1C(=O)c1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1 ZINC000045210586 563179389 /nfs/dbraw/zinc/17/93/89/563179389.db2.gz SWGHXBKRQDTNCE-NSYGIPOTSA-N 0 1 493.529 6.291 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)Nc5ccc(Cl)c(Cl)c5)c4)s3)[nH]c21 ZINC000045210941 563179463 /nfs/dbraw/zinc/17/94/63/563179463.db2.gz UIXHSNDLDWMKJC-UHFFFAOYSA-N 0 1 493.419 8.218 1 0 JKAFMN Cc1nnsc1C(=O)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000045226469 563179620 /nfs/dbraw/zinc/17/96/20/563179620.db2.gz SKOCCWWIWSSACR-UHFFFAOYSA-N 0 1 479.487 6.328 1 0 JKAFMN Fc1ccc2nc(-c3ccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)cc3)[nH]c2c1 ZINC000045227142 563179892 /nfs/dbraw/zinc/17/98/92/563179892.db2.gz WBLVWNPOGHJEGU-UHFFFAOYSA-N 0 1 474.543 5.907 1 0 JKAFMN O=C(Cc1c[nH]cn1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1 ZINC000045227717 563180167 /nfs/dbraw/zinc/18/01/67/563180167.db2.gz VODXPJYGFQOZGZ-UHFFFAOYSA-N 0 1 461.447 5.820 1 0 JKAFMN O=C(Cc1cnc[nH]1)Nc1cccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)c1 ZINC000045227717 563180168 /nfs/dbraw/zinc/18/01/68/563180168.db2.gz VODXPJYGFQOZGZ-UHFFFAOYSA-N 0 1 461.447 5.820 1 0 JKAFMN O=C(Cc1ccc[n+]([O-])c1)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1 ZINC000045228285 563180463 /nfs/dbraw/zinc/18/04/63/563180463.db2.gz VHDLZTOZMKGLIP-UHFFFAOYSA-N 0 1 488.469 5.730 1 0 JKAFMN CC(C)c1ccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)[C@@H]2CCN(Cc3ccccc3)C2)cc1 ZINC000045228867 563180506 /nfs/dbraw/zinc/18/05/06/563180506.db2.gz SEPJDEZFAGHIEX-XMMPIXPASA-N 0 1 478.614 5.009 1 0 JKAFMN COc1ccccc1CN1CCC(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)s2)CC1 ZINC000045229285 563180663 /nfs/dbraw/zinc/18/06/63/563180663.db2.gz ZPHYTMBOZNBGGG-UHFFFAOYSA-N 0 1 474.548 5.837 1 0 JKAFMN O=C(Cc1c[nH]cn1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)c1 ZINC000045229759 563180913 /nfs/dbraw/zinc/18/09/13/563180913.db2.gz YKOMKGQLZFTRRC-UHFFFAOYSA-N 0 1 467.476 5.882 1 0 JKAFMN O=C(Cc1cnc[nH]1)Nc1cccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)s2)c1 ZINC000045229759 563180914 /nfs/dbraw/zinc/18/09/14/563180914.db2.gz YKOMKGQLZFTRRC-UHFFFAOYSA-N 0 1 467.476 5.882 1 0 JKAFMN Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCCc3ccccc3)n2)c1 ZINC000045229656 563180943 /nfs/dbraw/zinc/18/09/43/563180943.db2.gz OUBOYRVRLYCXTH-MHZLTWQESA-N 0 1 479.628 5.088 1 0 JKAFMN CN(C)c1ccc(-c2csc(C(=O)NC[C@@H]3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1 ZINC000045229887 563180973 /nfs/dbraw/zinc/18/09/73/563180973.db2.gz MKLDTECGNKEAQR-IBGZPJMESA-N 0 1 487.591 5.752 1 0 JKAFMN Cc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000045229683 563181000 /nfs/dbraw/zinc/18/10/00/563181000.db2.gz HHRIDABICASBSD-UHFFFAOYSA-N 0 1 493.055 5.223 1 0 JKAFMN Cn1cnc(CCNC(=O)c2ccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)cc2)c1 ZINC000045230465 563181268 /nfs/dbraw/zinc/18/12/68/563181268.db2.gz SGXJYHXVZZJVFM-UHFFFAOYSA-N 0 1 489.501 5.622 1 0 JKAFMN C[C@H](c1ccccc1)N1CCC(=O)[C@@]2(C1)[C@@H](c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000045284171 563183611 /nfs/dbraw/zinc/18/36/11/563183611.db2.gz BAXBEDRTWUIDIQ-CVVYAJMMSA-N 0 1 488.631 6.943 1 0 JKAFMN CC(=O)N(C)c1ccc(C(=O)Nc2cccc(-c3cccc(-c4nc5cccc(C)c5[nH]4)c3)c2)cc1 ZINC000045301565 563185777 /nfs/dbraw/zinc/18/57/77/563185777.db2.gz SUUGIITUJUTMEJ-UHFFFAOYSA-N 0 1 474.564 6.440 1 0 JKAFMN O=C(NCc1cccc(F)c1)Nc1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1 ZINC000045301750 563185874 /nfs/dbraw/zinc/18/58/74/563185874.db2.gz SOWVTYVVAVZSRV-UHFFFAOYSA-N 0 1 454.480 6.497 1 0 JKAFMN CN(C)c1ccc(-c2csc(C(=O)N[C@H]3CCN(Cc4ccc(C(C)(C)C)cc4)C3)c2)cc1 ZINC000045301953 563185973 /nfs/dbraw/zinc/18/59/73/563185973.db2.gz QTFXHBGEJCCZOO-DEOSSOPVSA-N 0 1 461.675 5.783 1 0 JKAFMN COc1ccccc1-c1csc(C(=O)N[C@H]2CCCCN(Cc3ccc(C(C)(C)C)cc3)C2)c1 ZINC000045302029 563186024 /nfs/dbraw/zinc/18/60/24/563186024.db2.gz IYFWIBMAUYRCEN-DEOSSOPVSA-N 0 1 476.686 6.506 1 0 JKAFMN O=C(Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)c1)c1c[nH]cn1 ZINC000045302512 563186357 /nfs/dbraw/zinc/18/63/57/563186357.db2.gz ZRTGTHGCFHZHIJ-UHFFFAOYSA-N 0 1 453.449 5.953 1 0 JKAFMN O=C(Nc1ccc2c(c1)OCO2)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1 ZINC000045302738 563186647 /nfs/dbraw/zinc/18/66/47/563186647.db2.gz BXCPHRBCMVFUNL-UHFFFAOYSA-N 0 1 466.472 6.409 1 0 JKAFMN Cc1cc(CNC(=O)c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)on1 ZINC000045322446 563188450 /nfs/dbraw/zinc/18/84/50/563188450.db2.gz RSCSBYPRHMWGMQ-UHFFFAOYSA-N 0 1 482.487 6.204 1 0 JKAFMN COc1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2Cl)cc1N1CCN(C)CC1 ZINC000045323143 563188795 /nfs/dbraw/zinc/18/87/95/563188795.db2.gz OOVUGPUWWZNENG-UHFFFAOYSA-N 0 1 450.970 5.411 1 0 JKAFMN O=S(=O)([N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1cccc2ccccc21 ZINC000045324022 563189028 /nfs/dbraw/zinc/18/90/28/563189028.db2.gz ZRXODRQUTSEWOQ-UHFFFAOYSA-N 0 1 477.674 5.133 1 0 JKAFMN Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)cc3)[nH]c21 ZINC000045324197 563189096 /nfs/dbraw/zinc/18/90/96/563189096.db2.gz HBCRJTNFTVQGJK-UHFFFAOYSA-N 0 1 452.945 7.503 1 0 JKAFMN Cc1ncccc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1 ZINC000045324295 563189137 /nfs/dbraw/zinc/18/91/37/563189137.db2.gz RSGVEYCCFULZIT-UHFFFAOYSA-N 0 1 472.470 6.871 1 0 JKAFMN CC(=O)Nc1ccc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)c2)cn1 ZINC000045334479 563189495 /nfs/dbraw/zinc/18/94/95/563189495.db2.gz BHHVRLLBHXUTJZ-UHFFFAOYSA-N 0 1 471.517 5.703 1 0 JKAFMN CC(C)(C)c1ccc2nc(-c3ccc(C=CC(=O)NCc4cccc(C(F)(F)F)c4)cc3)[nH]c2c1 ZINC000045334563 563189525 /nfs/dbraw/zinc/18/95/25/563189525.db2.gz MTYNLWLBTLQGIP-NTEUORMPSA-N 0 1 477.530 6.876 1 0 JKAFMN Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)c3)[nH]c21 ZINC000045334648 563189581 /nfs/dbraw/zinc/18/95/81/563189581.db2.gz BEPWWHVXEAJEFT-UHFFFAOYSA-N 0 1 452.945 7.503 1 0 JKAFMN O=C(CCc1cccnc1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)c1 ZINC000045335886 563190140 /nfs/dbraw/zinc/19/01/40/563190140.db2.gz JQWVSVUGIRYHQY-UHFFFAOYSA-N 0 1 492.526 6.944 1 0 JKAFMN Cc1[nH]nc2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(F)cc(F)c3[O-])cc12 ZINC000045355597 563192309 /nfs/dbraw/zinc/19/23/09/563192309.db2.gz LFIQHSLBOKNHLT-FQEVSTJZSA-N 0 1 486.522 5.533 1 0 JKAFMN CC[C@H](c1ccc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045357026 563192475 /nfs/dbraw/zinc/19/24/75/563192475.db2.gz DPWTUHIMDTXXLW-ZMYBRWDISA-N 0 1 474.445 6.498 1 0 JKAFMN Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3-c3cc(Cl)ccc3[O-])cc12 ZINC000045392174 563195170 /nfs/dbraw/zinc/19/51/70/563195170.db2.gz JGRVNYCDFQYPQZ-NRFANRHFSA-N 0 1 484.987 5.908 1 0 JKAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3cc(Cl)cc(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000045497258 563196011 /nfs/dbraw/zinc/19/60/11/563196011.db2.gz RYFMZOIYIHSKGH-HSZRJFAPSA-N 0 1 464.389 5.194 1 0 JKAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000045506161 563196390 /nfs/dbraw/zinc/19/63/90/563196390.db2.gz MVHULWQPOJDEDT-HSZRJFAPSA-N 0 1 464.389 5.194 1 0 JKAFMN O=C(Nc1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1)c1cccnc1Cl ZINC000045555729 563196476 /nfs/dbraw/zinc/19/64/76/563196476.db2.gz CWDPIVJBPMMURH-UHFFFAOYSA-N 0 1 492.888 7.216 1 0 JKAFMN Fc1cc(CCNc2ncnc3ccsc32)ccc1Nc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000048998378 563196640 /nfs/dbraw/zinc/19/66/40/563196640.db2.gz LMSNQXFIZAHXQB-UHFFFAOYSA-N 0 1 472.471 6.124 1 0 JKAFMN CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C[C@@H](C)c4ccccc4)[C@@H]2N3C)cc1 ZINC000049034308 563198479 /nfs/dbraw/zinc/19/84/79/563198479.db2.gz JWDHHFCANLWIQY-SHZFFEMHSA-N 0 1 483.656 6.964 1 0 JKAFMN COc1cccc(N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3cccc4ccccc43)CC2)c1 ZINC000049054141 563200341 /nfs/dbraw/zinc/20/03/41/563200341.db2.gz XBKCDFABLBETPL-DHIFEGFHSA-N 0 1 482.624 5.138 1 0 JKAFMN COc1cccc(N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3cccc4ccccc43)CC2)c1 ZINC000049054147 563200351 /nfs/dbraw/zinc/20/03/51/563200351.db2.gz XBKCDFABLBETPL-JTSJOTPCSA-N 0 1 482.624 5.138 1 0 JKAFMN O[C@@H](CO[C@@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccc(F)cc2)CC1 ZINC000049089004 563201739 /nfs/dbraw/zinc/20/17/39/563201739.db2.gz UVUBDLWVHYJJNN-OFSOJUDTSA-N 0 1 470.588 5.268 1 0 JKAFMN O[C@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccc(F)cc2)CC1 ZINC000049089007 563201744 /nfs/dbraw/zinc/20/17/44/563201744.db2.gz UVUBDLWVHYJJNN-BHBYDHKZSA-N 0 1 470.588 5.268 1 0 JKAFMN Nc1cc(Oc2ccc(Nc3ccncc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 ZINC000049089122 563201848 /nfs/dbraw/zinc/20/18/48/563201848.db2.gz IJHYURKJHDVSGK-UHFFFAOYSA-N 0 1 451.408 5.264 1 0 JKAFMN Nc1nc2cc(-c3c(-c4cccc(NC(=O)c5ccccc5Cl)c4)nc4sccn43)ccc2[nH]1 ZINC000049115278 563202810 /nfs/dbraw/zinc/20/28/10/563202810.db2.gz XQFKEPZMCJQYEV-UHFFFAOYSA-N 0 1 484.972 6.094 1 0 JKAFMN CSc1ncc(C(=O)Nc2ccc(F)cc2F)c(Nc2ccc(Oc3ccnc(N)c3)c(F)c2)n1 ZINC000049783682 563203632 /nfs/dbraw/zinc/20/36/32/563203632.db2.gz YVLGPYOFSVFSHS-UHFFFAOYSA-N 0 1 498.490 5.381 1 0 JKAFMN O=C([O-])C[C@H](c1c[nH]cn1)N(CC(c1ccccc1)c1ccccc1)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000058542928 563207211 /nfs/dbraw/zinc/20/72/11/563207211.db2.gz PSHRGFIELWHFDG-BHBYDHKZSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1cnc[nH]1)[N@H+](CC(c1ccccc1)c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000058542928 563207212 /nfs/dbraw/zinc/20/72/12/563207212.db2.gz PSHRGFIELWHFDG-BHBYDHKZSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1cnc[nH]1)[N@@H+](CC(c1ccccc1)c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000058542928 563207213 /nfs/dbraw/zinc/20/72/13/563207213.db2.gz PSHRGFIELWHFDG-BHBYDHKZSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1c[nH]cn1)[N@H+](CC(c1ccccc1)c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000058542928 563207214 /nfs/dbraw/zinc/20/72/14/563207214.db2.gz PSHRGFIELWHFDG-BHBYDHKZSA-N 0 1 494.639 5.334 1 0 JKAFMN O=C([O-])C[C@H](c1c[nH]cn1)[N@@H+](CC(c1ccccc1)c1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000058542928 563207215 /nfs/dbraw/zinc/20/72/15/563207215.db2.gz PSHRGFIELWHFDG-BHBYDHKZSA-N 0 1 494.639 5.334 1 0 JKAFMN Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NCCCN1CCN(c2cccc(C)c2C)CC1 ZINC000058541506 563207225 /nfs/dbraw/zinc/20/72/25/563207225.db2.gz PCOMTRLWZYZHGA-UHFFFAOYSA-N 0 1 465.041 5.202 1 0 JKAFMN O=C1N(c2ccc(F)c(Cl)c2)[C@H](c2ccccn2)C12CCN(c1nc3ccc(Cl)cc3[nH]1)CC2 ZINC000058603794 563208444 /nfs/dbraw/zinc/20/84/44/563208444.db2.gz GMHHJIDHWAEXMJ-JOCHJYFZSA-N 0 1 496.373 5.779 1 0 JKAFMN C[C@@H](CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](Cc2ccccc2)CC1 ZINC000059687980 563209165 /nfs/dbraw/zinc/20/91/65/563209165.db2.gz QAYFVNCGVVULCG-QFIPXVFZSA-N 0 1 485.643 7.488 1 0 JKAFMN O=C(N[C@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000061904110 563210167 /nfs/dbraw/zinc/21/01/67/563210167.db2.gz AIRRKTKDHZABGM-HSZRJFAPSA-N 0 1 488.941 5.267 3 0 JKAFMN Cc1cccnc1[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000061904774 563210221 /nfs/dbraw/zinc/21/02/21/563210221.db2.gz LVUQJXPLJCHPSX-RUZDIDTESA-N 0 1 451.973 5.300 3 0 JKAFMN COc1ccc(C[C@H](N)c2csc(NC(=O)Nc3ccccc3Oc3ccccc3)n2)cc1 ZINC000061906166 563210430 /nfs/dbraw/zinc/21/04/30/563210430.db2.gz OSGYGESGCQFFOK-FQEVSTJZSA-N 0 1 460.559 5.831 3 0 JKAFMN COc1ccc(C[C@H](N)c2csc(NC(=O)Nc3ccccc3Cc3ccccc3)n2)cc1 ZINC000061906648 563210516 /nfs/dbraw/zinc/21/05/16/563210516.db2.gz SYHJZJGJSPUZSE-QFIPXVFZSA-N 0 1 458.587 5.629 3 0 JKAFMN Cc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)c2ccccn2)cc1 ZINC000061907327 563210588 /nfs/dbraw/zinc/21/05/88/563210588.db2.gz NZZHOBKADQQTNO-AREMUKBSSA-N 0 1 498.454 5.693 3 0 JKAFMN Cc1ccc([C@H](NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)c2ccccn2)cc1 ZINC000061907326 563210593 /nfs/dbraw/zinc/21/05/93/563210593.db2.gz NZZHOBKADQQTNO-SANMLTNESA-N 0 1 498.454 5.693 3 0 JKAFMN O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2 ZINC000100764254 581101472 /nfs/dbraw/zinc/10/14/72/581101472.db2.gz PZBIYZSZFJEYLQ-DEOSSOPVSA-N 0 1 485.646 5.621 1 0 JKAFMN