smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000028646909 290715376 /nfs/dbraw/zinc/71/53/76/290715376.db2.gz FQNGHHPZIYLPNI-DYWBVCMMSA-N 0 0 440.712 7.348 10 0 biogenic IKAERN Cc1ncoc1C(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000012584615 121204693 /nfs/dbraw/zinc/20/46/93/121204693.db2.gz CMDNNAFRMAFKNB-FQEVSTJZSA-N 0 0 425.410 5.271 10 0 IKAERN CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000070454458 291399194 /nfs/dbraw/zinc/39/91/94/291399194.db2.gz PSZDOEIIIJFCFE-PTZWYOOJSA-N 0 0 442.728 7.141 10 0 biogenic,in-vitro IKAERN CC[C@@H](C)C(=O)c1c2oc3c(c2c(O)c(C)c1O)c(O)c(C)c(O)c3C(=O)CC(C)C ZINC000004097831 291404209 /nfs/dbraw/zinc/40/42/09/291404209.db2.gz VQBYYZVWUPSKDT-SNVBAGLBSA-N 0 0 428.481 5.483 10 0 biogenic,in-vitro IKAERN CC(C)(C)c1cc(C(=O)Nc2cccc(Cl)c2)n(Cc2ccc(Cl)cc2Cl)n1 ZINC000012370092 518995889 /nfs/dbraw/zinc/99/58/89/518995889.db2.gz XNZIJRZXQMROAR-UHFFFAOYSA-N 0 0 436.770 6.441 10 0 IKAERN CC(C)C(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000035977902 519452831 /nfs/dbraw/zinc/45/28/31/519452831.db2.gz BXYAOIQYNHTBIU-JOCHJYFZSA-N 0 0 433.552 5.043 10 0 IKAERN CC(C)CN(Cc1nccn1Cc1ccccc1C(F)(F)F)C(=O)c1cccc(F)c1 ZINC000035981364 519718519 /nfs/dbraw/zinc/71/85/19/519718519.db2.gz ALVLHOFOJMOZHJ-UHFFFAOYSA-N 0 0 433.449 5.388 10 0 IKAERN CC(C)[C@@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000035729251 519791355 /nfs/dbraw/zinc/79/13/55/519791355.db2.gz JQVIDTZLHKKRGN-GOSISDBHSA-N 0 0 429.391 6.530 10 0 IKAERN CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)N3CCCC3)o2)n1 ZINC000036049849 519832984 /nfs/dbraw/zinc/83/29/84/519832984.db2.gz NVXBURYNCAVNBZ-UHFFFAOYSA-N 0 0 442.629 5.490 10 0 IKAERN CC(C)c1ccc(Nc2nc(-c3ccccc3)ncc2C(=O)N(C)Cc2ccccc2)cc1 ZINC000035987190 519837790 /nfs/dbraw/zinc/83/77/90/519837790.db2.gz VCCLYHSUQLMNET-UHFFFAOYSA-N 0 0 436.559 6.283 10 0 IKAERN CCCCC(=O)NCC[C@H]1CC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc21 ZINC000245189426 519910887 /nfs/dbraw/zinc/91/08/87/519910887.db2.gz HIAFKUHEQGEPQK-DEOSSOPVSA-N 0 0 441.571 6.299 10 0 IKAERN CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1COC(c2ccccc2)OC1 ZINC000022050861 519916593 /nfs/dbraw/zinc/91/65/93/519916593.db2.gz LMXAGBGXXBFGTC-AVQMFFATSA-N 0 0 442.640 7.457 10 0 IKAERN CC(C)n1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3nsnc3c2)cn1 ZINC000012111748 519981894 /nfs/dbraw/zinc/98/18/94/519981894.db2.gz VAZRGSPOQQNYNN-DEOSSOPVSA-N 0 0 428.565 5.098 10 0 IKAERN CCCOc1c(Br)cc(Br)cc1CNCc1ccccc1OC ZINC000020929921 520289200 /nfs/dbraw/zinc/28/92/00/520289200.db2.gz SYRGJUSBRRWWJK-UHFFFAOYSA-N 0 0 443.179 5.299 10 0 IKAERN CCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874886 520722195 /nfs/dbraw/zinc/72/21/95/520722195.db2.gz VFFUZWIEVDOWKJ-UHFFFAOYSA-N 0 0 439.939 5.614 10 0 IKAERN CCOC(=O)c1cn(Cc2ccc(C(C)(C)C)cc2)c2ccc(Br)cc2c1=O ZINC000057344147 521567448 /nfs/dbraw/zinc/56/74/48/521567448.db2.gz VZQDXNBQDIRXTF-UHFFFAOYSA-N 0 0 442.353 5.287 10 0 IKAERN CC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1F)C(=O)[C@H](C)O2)c1ccccc1 ZINC000035884596 521869505 /nfs/dbraw/zinc/86/95/05/521869505.db2.gz NGWATKRHVDRIKH-FDDCHVKYSA-N 0 0 446.522 5.268 10 0 IKAERN COc1cc(OC)cc(C(=O)N2CCC[C@H]2c2nc3cc(-c4cccc(F)c4)ccc3o2)c1 ZINC000034907767 522846994 /nfs/dbraw/zinc/84/69/94/522846994.db2.gz POKWQXAQGRJHNG-QHCPKHFHSA-N 0 0 446.478 5.628 10 0 IKAERN COc1cc([C@H]2CCN(Cc3ccsc3)c3ccccc3S2)cc(OC)c1OC ZINC000011912494 522960853 /nfs/dbraw/zinc/96/08/53/522960853.db2.gz UUPFQWJVJYMPPI-OAQYLSRUSA-N 0 0 427.591 6.018 10 0 IKAERN COc1ccc(-c2ncc(C(=O)N[C@H](C)c3ccccc3)c(N(C)c3ccccc3)n2)cc1 ZINC000035988134 523236165 /nfs/dbraw/zinc/23/61/65/523236165.db2.gz CRBNPZHQCZSBKN-LJQANCHMSA-N 0 0 438.531 5.411 10 0 IKAERN COc1ccc(-c2ncc(CN3CCc4c5ccccc5[nH]c4[C@H]3c3ccccn3)cn2)cc1 ZINC000020997520 523238012 /nfs/dbraw/zinc/23/80/12/523238012.db2.gz FLXHYZGEOPMCLG-HHHXNRCGSA-N 0 0 447.542 5.176 10 0 IKAERN COCCCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)Nc1ccc(C)cc1 ZINC000036032063 523265921 /nfs/dbraw/zinc/26/59/21/523265921.db2.gz ZCYZMPRPGGKMAV-UHFFFAOYSA-N 0 0 439.581 5.410 10 0 IKAERN CN(Cc1ccccc1)C(=O)c1ccc(-c2cc3ccccc3s2)nc1N1CCOCC1 ZINC000020909637 523337309 /nfs/dbraw/zinc/33/73/09/523337309.db2.gz ODAUZWCSFIAXOC-UHFFFAOYSA-N 0 0 443.572 5.072 10 0 IKAERN CC[C@@H]1CCc2c(sc(NC(=O)/C=C\c3ccc(C(C)(C)C)cc3)c2C(=O)OC)C1 ZINC000035251383 523371788 /nfs/dbraw/zinc/37/17/88/523371788.db2.gz MFHAQRDSARVITJ-SCOADAFUSA-N 0 0 425.594 5.999 10 0 IKAERN COc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1 ZINC000021021816 523875220 /nfs/dbraw/zinc/87/52/20/523875220.db2.gz XWPAJSVJALOMGO-UHFFFAOYSA-N 0 0 434.536 5.159 10 0 IKAERN COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000020310054 524014777 /nfs/dbraw/zinc/01/47/77/524014777.db2.gz OMEXJQWSBOPBNS-UHFFFAOYSA-N 0 0 449.576 5.061 10 0 IKAERN COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(Cl)cc2C)cc1 ZINC000020352557 524015108 /nfs/dbraw/zinc/01/51/08/524015108.db2.gz GEBCYLJYUQVRDF-UHFFFAOYSA-N 0 0 440.996 6.065 10 0 IKAERN COc1cccc([C@H]2CCN(Cc3cccn3-c3ncccn3)c3ccccc3S2)c1 ZINC000014986748 524180170 /nfs/dbraw/zinc/18/01/70/524180170.db2.gz IMKZXLNLYGNMJG-HSZRJFAPSA-N 0 0 428.561 5.520 10 0 IKAERN C[C@@H]1CCC[C@@H](C)N1Cc1nn2c(nc3c(c2C(F)(F)F)CCc2ccccc2-3)c1Cl ZINC000020569842 524279740 /nfs/dbraw/zinc/27/97/40/524279740.db2.gz UAKGXOPXZFEHAN-ZIAGYGMSSA-N 0 0 448.920 5.930 10 0 IKAERN Cc1ccc(CCC(=O)Nc2nc(C)c(Cc3cc(C(F)(F)F)ccc3Cl)s2)o1 ZINC000036639887 524305358 /nfs/dbraw/zinc/30/53/58/524305358.db2.gz HPSBZVBQNTXHAQ-UHFFFAOYSA-N 0 0 442.890 6.187 10 0 IKAERN COc1ccc(N([C@H](C)c2ccc(C)cc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1 ZINC000036034054 524372285 /nfs/dbraw/zinc/37/22/85/524372285.db2.gz RHMOCVTZBUVEJM-MRXNPFEDSA-N 0 0 433.932 5.753 10 0 IKAERN COc1ccc(NC(=O)Nc2cccc(-c3nnc(Cc4ccc(C)cc4)o3)c2)cc1F ZINC000021359001 524578636 /nfs/dbraw/zinc/57/86/36/524578636.db2.gz LJLFFBFFUOHXRP-UHFFFAOYSA-N 0 0 432.455 5.428 10 0 IKAERN COc1ccc([C@@H]2CCN(Cc3ccc(NC(C)=O)cc3)c3ccccc3S2)cc1C ZINC000012242789 525256018 /nfs/dbraw/zinc/25/60/18/525256018.db2.gz IZKNAUBMIFEAPO-VWLOTQADSA-N 0 0 432.589 6.206 10 0 IKAERN COc1ccc([C@H]2CCN(Cc3ccc(NC(C)=O)cc3)c3ccccc3S2)cc1C ZINC000012242790 525420176 /nfs/dbraw/zinc/42/01/76/525420176.db2.gz IZKNAUBMIFEAPO-RUZDIDTESA-N 0 0 432.589 6.206 10 0 IKAERN CSCCn1c(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccccc1 ZINC000012369471 525603150 /nfs/dbraw/zinc/60/31/50/525603150.db2.gz SAORWLWFKOZWOV-UHFFFAOYSA-N 0 0 434.483 5.977 10 0 IKAERN Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N(C2CCCCCC2)C3=O)o1 ZINC000021780752 525618511 /nfs/dbraw/zinc/61/85/11/525618511.db2.gz UFMRIYOVPBHWBC-SANMLTNESA-N 0 0 439.600 5.319 10 0 IKAERN Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCCC2)N(C2CCCCCC2)C3=O)o1 ZINC000021780757 525619015 /nfs/dbraw/zinc/61/90/15/525619015.db2.gz UFMRIYOVPBHWBC-AREMUKBSSA-N 0 0 439.600 5.319 10 0 IKAERN Cc1ccc(C(=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C[C@@H]2CCCO2)cc1 ZINC000014988979 526075339 /nfs/dbraw/zinc/07/53/39/526075339.db2.gz QDOSGGNGHPTCCF-SANMLTNESA-N 0 0 433.523 5.535 10 0 IKAERN CSc1cccc(CNC(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)c1 ZINC000019111695 526095670 /nfs/dbraw/zinc/09/56/70/526095670.db2.gz ZAXRVTGERSRSHJ-UHFFFAOYSA-N 0 0 441.984 5.164 10 0 IKAERN O=C(CC1CCCC1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 ZINC000012190769 526354387 /nfs/dbraw/zinc/35/43/87/526354387.db2.gz YADDMGCADRRHQV-XMMPIXPASA-N 0 0 427.610 5.458 10 0 IKAERN S=C(NCCc1ccccc1)N(Cc1ccccc1)Cc1ccc(Br)cc1 ZINC000020522222 526383518 /nfs/dbraw/zinc/38/35/18/526383518.db2.gz IWPLYQLFIRQUMF-UHFFFAOYSA-N 0 0 439.422 5.569 10 0 IKAERN O=C(c1cc(COc2cccc3cnccc32)on1)N1CC[C@H](c2cccc(Cl)c2)C1 ZINC000012471548 526604133 /nfs/dbraw/zinc/60/41/33/526604133.db2.gz DBUBAAUAXLKSMK-SFHVURJKSA-N 0 0 433.895 5.085 10 0 IKAERN Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1nc2cc(C)c(C)cc2[nH]1 ZINC000012111898 526727930 /nfs/dbraw/zinc/72/79/30/526727930.db2.gz GZQSCHRJUMHGAS-UHFFFAOYSA-N 0 0 438.915 5.157 10 0 IKAERN Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC([C@H](O)c2cccnc2)CC1 ZINC000020598538 526728705 /nfs/dbraw/zinc/72/87/05/526728705.db2.gz ZBWZVGRKOIXJFQ-MHZLTWQESA-N 0 0 439.559 5.658 10 0 IKAERN Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)Cc1ccsc1 ZINC000012135758 526743169 /nfs/dbraw/zinc/74/31/69/526743169.db2.gz HGHXCKWROBALMG-UHFFFAOYSA-N 0 0 437.565 5.089 10 0 IKAERN O=C(c1cccc(F)c1)N(Cc1nccn1Cc1ccccc1C(F)(F)F)CC1CC1 ZINC000035981398 526762921 /nfs/dbraw/zinc/76/29/21/526762921.db2.gz JAFALGGSZIFEEU-UHFFFAOYSA-N 0 0 431.433 5.142 10 0 IKAERN O=C(NCc1ccco1)c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21 ZINC000034833705 526779180 /nfs/dbraw/zinc/77/91/80/526779180.db2.gz ODDACYKVYCYNEM-UHFFFAOYSA-N 0 0 428.879 5.240 10 0 IKAERN Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1cccc(Cl)c1 ZINC000036639804 526976731 /nfs/dbraw/zinc/97/67/31/526976731.db2.gz JGUTZCBBPBCBLN-UHFFFAOYSA-N 0 0 436.964 6.527 10 0 IKAERN Cc1nc(NC(=O)c2ccc(COc3ccccc3)o2)sc1Cc1cccc(Cl)c1 ZINC000036639917 526991763 /nfs/dbraw/zinc/99/17/63/526991763.db2.gz QUADZTIFVATUEK-UHFFFAOYSA-N 0 0 438.936 6.120 10 0 IKAERN Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1cccc(C(F)(F)F)c1 ZINC000036639893 526995593 /nfs/dbraw/zinc/99/55/93/526995593.db2.gz CWMBFFHBBDMJBA-UHFFFAOYSA-N 0 0 436.524 6.254 10 0 IKAERN Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1cccc(Br)c1 ZINC000036639903 526995627 /nfs/dbraw/zinc/99/56/27/526995627.db2.gz MSKLQGYEVINQRY-UHFFFAOYSA-N 0 0 447.423 5.997 10 0 IKAERN [NH3+]CCCCCCCCCC[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000091351874 527173943 /nfs/dbraw/zinc/17/39/43/527173943.db2.gz QACHIUJZSOWOAX-DEOSSOPVSA-N 0 0 437.580 5.513 10 0 IKAERN O=C(Nc1ncc(Cc2ccc(Br)c(Cl)c2)s1)c1cc2ccccc2o1 ZINC000036639775 527519142 /nfs/dbraw/zinc/51/91/42/527519142.db2.gz NMUYUZYRTMCUIM-UHFFFAOYSA-N 0 0 447.741 6.148 10 0 IKAERN Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(C(=O)C1CCC1)C1CC1 ZINC000035976272 527548670 /nfs/dbraw/zinc/54/86/70/527548670.db2.gz QHRKSMZBAODQBG-UHFFFAOYSA-N 0 0 437.490 5.542 10 0 IKAERN FC(F)(F)c1cnc(Sc2nc3nccc(/C=C/c4ccccc4)n3n2)c(Cl)c1 ZINC000033371935 527689761 /nfs/dbraw/zinc/68/97/61/527689761.db2.gz SZYMCPQYSFTRKI-VOTSOKGWSA-N 0 0 433.846 5.513 10 0 IKAERN CC1(C)CC[C@]2(C)CC=C3[C@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]34C)[C@@H]2C1 ZINC000248330746 574420884 /nfs/dbraw/zinc/42/08/84/574420884.db2.gz GGGUGZHBAOMSFJ-STGIPTAXSA-N 0 0 426.729 8.169 10 0 endogenous,in-man IKAERN C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO ZINC000253590164 574421583 /nfs/dbraw/zinc/42/15/83/574421583.db2.gz QWFPQDGDUOGOJF-JLVIALHISA-N 0 0 438.696 7.436 10 0 endogenous,in-man IKAERN CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253641056 574421779 /nfs/dbraw/zinc/42/17/79/574421779.db2.gz OTEUYHZXIPSMFG-WPGLVXBBSA-N 0 0 428.745 8.415 10 0 endogenous,in-man IKAERN CCOC(=O)[C@@H](C)Oc1cc2occ(-c3nc(-c4ccccc4)cs3)c(=O)c2cc1CC ZINC000002029206 555728060 /nfs/dbraw/zinc/72/80/60/555728060.db2.gz QNNJNFHKGUYUSY-OAHLLOKOSA-N 0 0 449.528 5.476 10 0 IKAERN CCC[C@H]1c2ccsc2CCN1C(=O)Nc1c(C)occ1-c1c(Cl)cccc1Cl ZINC000002148533 555749303 /nfs/dbraw/zinc/74/93/03/555749303.db2.gz WVDXNEHYRUJFQB-SFHVURJKSA-N 0 0 449.403 7.555 10 0 IKAERN Cc1ccc(C(=O)Nc2ccc(C)c(C)c2)c(C2CCN(C(=O)c3ccccc3F)CC2)n1 ZINC000034723661 555864225 /nfs/dbraw/zinc/86/42/25/555864225.db2.gz VHFYIQPELVBFLN-UHFFFAOYSA-N 0 0 445.538 5.418 10 0 IKAERN COc1ccccc1C(=O)Nc1ccc(N2CCCN([C@@H](C)c3ccccc3)C2=O)cc1 ZINC000034734153 555878707 /nfs/dbraw/zinc/87/87/07/555878707.db2.gz JYXCSFMSPPFYTG-IBGZPJMESA-N 0 0 429.520 5.341 10 0 IKAERN COc1ccc2occ(C(=O)c3oc4ccc(Br)cc4c3NC(C)=O)c2c1 ZINC000003029337 555882054 /nfs/dbraw/zinc/88/20/54/555882054.db2.gz VHVHPRQBOMTMQX-UHFFFAOYSA-N 0 0 428.238 5.140 10 0 IKAERN Cc1ccc(N2CCCN(Cc3ccc(F)cc3)C2=O)c(NC(=O)c2ccccc2F)c1 ZINC000034735733 555885788 /nfs/dbraw/zinc/88/57/88/555885788.db2.gz RMNYLKWYWDJHCG-UHFFFAOYSA-N 0 0 435.474 5.358 10 0 IKAERN Cc1c(-c2ccccc2OC(=O)c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 ZINC000003097069 555886143 /nfs/dbraw/zinc/88/61/43/555886143.db2.gz HUPWTLFSUPLCNI-UHFFFAOYSA-N 0 0 430.507 6.734 10 0 IKAERN C[C@@]12C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 ZINC000003097043 555886163 /nfs/dbraw/zinc/88/61/63/555886163.db2.gz YHEKNVIRWNDOCZ-YQDNHFOKSA-N 0 0 434.322 5.780 10 0 IKAERN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000003098437 555886442 /nfs/dbraw/zinc/88/64/42/555886442.db2.gz UPALPVBZWKOTSH-SANMLTNESA-N 0 0 445.559 5.577 10 0 IKAERN Cc1nn(C(=O)Nc2cccc(Cl)c2)c(C)c1Cc1csc2ccc(Cl)cc12 ZINC000003119160 555888767 /nfs/dbraw/zinc/88/87/67/555888767.db2.gz OZCFRRGQGBYEGH-UHFFFAOYSA-N 0 0 430.360 6.692 10 0 IKAERN O=C(/C=C/c1ccccc1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1 ZINC000034908033 555921340 /nfs/dbraw/zinc/92/13/40/555921340.db2.gz ZOPGWMJGAUCKIZ-NWMLYGLHSA-N 0 0 430.454 6.150 10 0 IKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(C)(C)C)CC[C@@H](C(C)(C)C)C2 ZINC000006238103 556081524 /nfs/dbraw/zinc/08/15/24/556081524.db2.gz RRWZTRCWQZKYSP-MRXNPFEDSA-N 0 0 426.626 5.988 10 0 IKAERN COc1ccccc1CNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013720293 556289356 /nfs/dbraw/zinc/28/93/56/556289356.db2.gz OCHPCCVUXJMPQR-UHFFFAOYSA-N 0 0 432.347 5.879 10 0 IKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013720407 556289388 /nfs/dbraw/zinc/28/93/88/556289388.db2.gz SMSGIZRYWBTOQV-UHFFFAOYSA-N 0 0 430.317 5.466 10 0 IKAERN COc1ccccc1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000013720813 556290040 /nfs/dbraw/zinc/29/00/40/556290040.db2.gz YEVOUROFKVGAPE-UHFFFAOYSA-N 0 0 442.353 5.335 10 0 IKAERN CCOc1cccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccc(Cl)cc1 ZINC000013730213 556295077 /nfs/dbraw/zinc/29/50/77/556295077.db2.gz RJUDZHLGJRHZLW-UHFFFAOYSA-N 0 0 425.912 5.306 10 0 IKAERN O=C([O-])c1ccc(C[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 ZINC000010315629 556330914 /nfs/dbraw/zinc/33/09/14/556330914.db2.gz MAFGBDZLAWVISG-UHFFFAOYSA-N 0 0 439.342 5.984 10 0 IKAERN O=C(CC1=CCCCC1)N1CCC2(C[C@@H]2C(=O)NCC2(c3ccccc3)CCCC2)CC1 ZINC000012001914 556385892 /nfs/dbraw/zinc/38/58/92/556385892.db2.gz RAXGOQMJMIULJY-XMMPIXPASA-N 0 0 434.624 5.134 10 0 IKAERN CCCCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1cccs1 ZINC000033782753 556567833 /nfs/dbraw/zinc/56/78/33/556567833.db2.gz BWPQXIUWGMYFIA-UHFFFAOYSA-N 0 0 438.593 5.163 10 0 IKAERN CC[C@@H](C(=O)Nc1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)c1ccccc1 ZINC000034735332 556581710 /nfs/dbraw/zinc/58/17/10/556581710.db2.gz JTBUYVVTIVABAX-RUZDIDTESA-N 0 0 445.538 5.790 10 0 IKAERN CC[C@@H](C(=O)N1CCCC1)N(c1nc(-c2ccc(F)cc2)cs1)c1ccc(OC)cc1 ZINC000037440303 556603811 /nfs/dbraw/zinc/60/38/11/556603811.db2.gz ZPTVJMFXQKLZTK-QFIPXVFZSA-N 0 0 439.556 5.497 10 0 IKAERN O=C1N(c2ccc(F)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)C12CCC(=O)CC2 ZINC000039144336 556627345 /nfs/dbraw/zinc/62/73/45/556627345.db2.gz YESSSWWEAQUWPJ-RUZDIDTESA-N 0 0 429.491 5.622 10 0 in-vitro IKAERN S=C(Nc1cccc(Cl)c1)N(Cc1ccccc1)Cc1ccc(Cl)cc1Cl ZINC000017099715 556664893 /nfs/dbraw/zinc/66/48/93/556664893.db2.gz ZTNUCDRGJGKHEE-UHFFFAOYSA-N 0 0 435.807 7.046 10 0 IKAERN CC(C)(C)[C@H]1CCc2c(c(-c3ccc(F)cc3)nc3c(-c4ccc(Cl)cc4)cnn32)C1 ZINC000048512735 556699887 /nfs/dbraw/zinc/69/98/87/556699887.db2.gz DVCHPTBCIWATBD-SFHVURJKSA-N 0 0 433.958 7.007 10 0 IKAERN Cc1nc2c(cccc2C(F)(F)F)nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1 ZINC000049071240 556703607 /nfs/dbraw/zinc/70/36/07/556703607.db2.gz YKGVGRQMFLSEFJ-UHFFFAOYSA-N 0 0 442.462 5.695 10 0 IKAERN FC(F)(F)C12CC3(Br)CC(Br)(C1)CC(C(F)(F)F)(C3)C2 ZINC000057214513 556746927 /nfs/dbraw/zinc/74/69/27/556746927.db2.gz SPOYIONQSAAPNA-UHFFFAOYSA-N 0 0 430.024 5.733 10 0 IKAERN Cc1ccc(Cn2c3cc(C(=O)N4CCC(Cc5ccccc5)CC4)ccc3oc2=O)cc1 ZINC000064894518 556828930 /nfs/dbraw/zinc/82/89/30/556828930.db2.gz XZSONFAJQGDLPY-UHFFFAOYSA-N 0 0 440.543 5.046 10 0 IKAERN Cc1c2c(c(C)c(O)c1C)[C@H](C)[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000065740370 556837731 /nfs/dbraw/zinc/83/77/31/556837731.db2.gz PMIMOLIQGNWOJE-MQDFASQSSA-N 0 0 430.717 9.011 10 0 in-vitro IKAERN COCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000069592723 556862513 /nfs/dbraw/zinc/86/25/13/556862513.db2.gz KQMPBBNOXOZNCO-KPCCMOMFSA-N 0 0 442.640 6.656 10 0 IKAERN CCOc1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2CCCO)cc1 ZINC000020176320 556995228 /nfs/dbraw/zinc/99/52/28/556995228.db2.gz DRUFDKXBCORYTB-RQZHXJHFSA-N 0 0 430.573 5.897 10 0 IKAERN COc1ccc(OC)c(NC(=S)N(Cc2ccccc2)Cc2c(F)cccc2Cl)c1 ZINC000020228976 557001305 /nfs/dbraw/zinc/00/13/05/557001305.db2.gz QMTHRPKJKFZHMT-UHFFFAOYSA-N 0 0 444.959 5.896 10 0 IKAERN CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C(F)(F)F)c1)CC[C@@H](C(C)(C)C)C2 ZINC000020309914 557007185 /nfs/dbraw/zinc/00/71/85/557007185.db2.gz SSOKZASDPVQGCG-CYBMUJFWSA-N 0 0 438.515 6.129 10 0 IKAERN Oc1c(C23CC4CC(CC(C4)C2)C3)cc(Br)cc1C12CC3CC(CC(C3)C1)C2 ZINC000020428754 557016044 /nfs/dbraw/zinc/01/60/44/557016044.db2.gz BPSRZRWPWSAPTH-UHFFFAOYSA-N 0 0 441.453 7.090 10 0 IKAERN COc1cc(OC)cc(C(=O)N2CCS[C@@H]2c2ccc(OCc3ccccc3)cc2)c1 ZINC000000690688 557136479 /nfs/dbraw/zinc/13/64/79/557136479.db2.gz IHPAQBNSADVIGU-RUZDIDTESA-N 0 0 435.545 5.171 10 0 IKAERN COc1cc(OC)cc(C(=O)N2CCS[C@H]2c2ccc(OCc3ccccc3)cc2)c1 ZINC000000690687 557136561 /nfs/dbraw/zinc/13/65/61/557136561.db2.gz IHPAQBNSADVIGU-VWLOTQADSA-N 0 0 435.545 5.171 10 0 IKAERN Cc1cc2ccccc2c(-c2c(Br)ccc3ccccc32)c1Br ZINC000095496238 557157896 /nfs/dbraw/zinc/15/78/96/557157896.db2.gz DXMGDHIXPCKICU-UHFFFAOYSA-N 0 0 426.151 7.493 10 0 IKAERN CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)Nc5ccccc5Cl)CC[C@H]4[C@@H]3CC[C@H]12 ZINC000098052552 557232536 /nfs/dbraw/zinc/23/25/36/557232536.db2.gz CTVXDPDUOKQBKZ-PEKBPALCSA-N 0 0 441.015 5.534 10 0 in-vitro IKAERN COCOC(C)(C)/C=C\[C@H](O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522239 557242924 /nfs/dbraw/zinc/24/29/24/557242924.db2.gz WMLOBCDEOSZZAO-URGFBPQLSA-N 0 0 444.612 5.381 10 0 IKAERN COc1cccc(-c2c[nH]c(-c3cccc(CNC(=O)C=Cc4ccccc4Cl)c3)n2)c1 ZINC000023448022 557359452 /nfs/dbraw/zinc/35/94/52/557359452.db2.gz VWAXYQHMINEMJV-OUKQBFOZSA-N 0 0 443.934 5.735 10 0 IKAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]2(O)C1 ZINC000118912638 557404580 /nfs/dbraw/zinc/40/45/80/557404580.db2.gz XGBHFLNWQIPOQW-NKDQNCQPSA-N 0 0 446.716 7.154 10 0 IKAERN COc1ccc(C(=O)N2CCS[C@H]2c2cccc(OCc3ccccc3)c2)c(OC)c1 ZINC000033540942 557409454 /nfs/dbraw/zinc/40/94/54/557409454.db2.gz OMNGSQGIZYHMLC-VWLOTQADSA-N 0 0 435.545 5.171 10 0 IKAERN Cc1cc(NC(=O)c2sc3nc(C)nc(N(C)c4ccc(C(C)C)cc4)c3c2C)no1 ZINC000045372364 557543352 /nfs/dbraw/zinc/54/33/52/557543352.db2.gz PJKDWBHWDHEBLC-UHFFFAOYSA-N 0 0 435.553 5.748 10 0 IKAERN CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000006487101 562946786 /nfs/dbraw/zinc/94/67/86/562946786.db2.gz DICCPNLDOZNSML-CEEMYSEHSA-N 0 0 426.729 8.335 10 0 in-vitro IKAERN O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1c(F)cccc1F ZINC000011613707 562978886 /nfs/dbraw/zinc/97/88/86/562978886.db2.gz PGTRARSLVJJKPN-UHFFFAOYSA-N 0 0 433.443 5.050 10 0 IKAERN CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2nc1-c1cccc(C)c1 ZINC000012077853 562980689 /nfs/dbraw/zinc/98/06/89/562980689.db2.gz BDIJMIYEFRJSDK-UHFFFAOYSA-N 0 0 438.527 5.796 10 0 IKAERN CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1 ZINC000013446278 562986936 /nfs/dbraw/zinc/98/69/36/562986936.db2.gz WQTIHJORCCUQBO-ZEQRLZLVSA-N 0 0 449.591 5.290 10 0 in-vitro IKAERN C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(C(F)(F)F)cc1 ZINC000013490216 562990144 /nfs/dbraw/zinc/99/01/44/562990144.db2.gz XLSVHXBAFPMFTL-SZNDQCEHSA-N 0 0 446.419 6.576 10 0 IKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccon4)c3)c2cc1OC ZINC000029134049 563076006 /nfs/dbraw/zinc/07/60/06/563076006.db2.gz COUVYKNBQZOXLF-UHFFFAOYSA-N 0 0 441.443 5.438 10 0 IKAERN CC(=O)Oc1cc(O[C@@H](C)CCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@H](C)N2 ZINC000030691106 563083132 /nfs/dbraw/zinc/08/31/32/563083132.db2.gz FFVXQGMUHIJQAO-RAGBBULCSA-N 0 0 437.580 5.461 10 0 in-man IKAERN C/C=C1/CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1Cc1nccc2c3ccccc3[nH]c21 ZINC000030726809 563083139 /nfs/dbraw/zinc/08/31/39/563083139.db2.gz VUMZOPMHFVDIMF-NLLHOBBWSA-N 0 0 432.571 6.306 10 0 in-vitro IKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1 ZINC000031343399 563083228 /nfs/dbraw/zinc/08/32/28/563083228.db2.gz DSBZSDSUGSYUHV-HSIBUNQISA-N 0 0 444.700 7.074 10 0 IKAERN C[C@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 ZINC000036351866 563093371 /nfs/dbraw/zinc/09/33/71/563093371.db2.gz KMKPVJDUSNIAQE-INIZCTEOSA-N 0 0 427.470 5.671 10 0 IKAERN C[C@H]1CCCN1c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1 ZINC000036351728 563093406 /nfs/dbraw/zinc/09/34/06/563093406.db2.gz KHHJLWFCLVTIRA-INIZCTEOSA-N 0 0 427.470 5.814 10 0 IKAERN Cc1ccc2c(ccnc2Nc2ccc(Cl)cc2)c1Nc1ncccc1-c1ccncn1 ZINC000045245543 563126598 /nfs/dbraw/zinc/12/65/98/563126598.db2.gz KKUNUMXHGLIOMX-UHFFFAOYSA-N 0 0 438.922 6.536 10 0 IKAERN c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cn2c3ccccc3c3ccccc32)cc1 ZINC000048999884 563135204 /nfs/dbraw/zinc/13/52/04/563135204.db2.gz PMXVGOWDDWYYCG-UHFFFAOYSA-N 0 0 436.558 7.999 10 0 IKAERN CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C\c3cccs3)sc2c1 ZINC000064252061 563152571 /nfs/dbraw/zinc/15/25/71/563152571.db2.gz IQUABPHPUUMVPY-CLFYSBASSA-N 0 0 438.578 5.090 10 0 IKAERN O=C(Nc1ccc(-n2ncc3c2cccc3Cl)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000095603298 563193356 /nfs/dbraw/zinc/19/33/56/563193356.db2.gz RBFFOCQADRXLQH-UHFFFAOYSA-N 0 0 430.817 6.342 10 0 IKAERN CCCCc1ccc(Nc2nnc3cc(-c4cc(OC)cc(OC)c4)cc(C)c3n2)cc1 ZINC000096167701 563195203 /nfs/dbraw/zinc/19/52/03/563195203.db2.gz WQJIUKXPQWLFCF-UHFFFAOYSA-N 0 0 428.536 6.104 10 0 IKAERN CCCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1)[C@H](C)CC ZINC000016487392 568910082 /nfs/dbraw/zinc/91/00/82/568910082.db2.gz YCARCHHAYALUMO-WAIKUNEKSA-N 0 0 433.017 5.303 10 0 IKAERN COc1ccc2nc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(c3ccc(C)cc3)(C5)C4)sc2c1 ZINC000013301452 569154873 /nfs/dbraw/zinc/15/48/73/569154873.db2.gz TVLYGGTZHUKYCR-LJQDGHHOSA-N 0 0 432.589 6.090 10 0 IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C ZINC000013550871 569155649 /nfs/dbraw/zinc/15/56/49/569155649.db2.gz MLVSYGCURCOSKP-TZGMIWFPSA-N 0 0 426.729 8.335 10 0 biogenic IKAERN CC(C)(C)OC(=O)c1ccc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000027229711 569186893 /nfs/dbraw/zinc/18/68/93/569186893.db2.gz BWBSXNULCBVZRZ-BOPFTXTBSA-N 0 0 449.450 5.902 10 0 IKAERN CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000037441299 569196760 /nfs/dbraw/zinc/19/67/60/569196760.db2.gz RAJPGDRAEZABCX-KRWDZBQOSA-N 0 0 434.367 5.497 10 0 IKAERN CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)c2cccs2)c1 ZINC000037441861 569196899 /nfs/dbraw/zinc/19/68/99/569196899.db2.gz AGQUYYHPDVXWNM-UHFFFAOYSA-N 0 0 449.620 5.641 10 0 IKAERN O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cc2cc(Br)ccc2oc1=O ZINC000027520326 569218238 /nfs/dbraw/zinc/21/82/38/569218238.db2.gz OHBGLGLPZLQVOG-QHHAFSJGSA-N 0 0 439.092 5.514 10 0 IKAERN CCOC(=O)c1cc(C(=O)c2cccc3ccccc32)n2cnc3ccc(Cl)cc3c12 ZINC000001095013 569256469 /nfs/dbraw/zinc/25/64/69/569256469.db2.gz LCMWJZAFVSHJOZ-UHFFFAOYSA-N 0 0 428.875 5.702 10 0 IKAERN CCOC(=O)c1cc(C(=O)c2cccc(Br)c2)n2c1ccc1cc(C)ccc12 ZINC000001098855 569256474 /nfs/dbraw/zinc/25/64/74/569256474.db2.gz DJQAANHBOUDZDV-UHFFFAOYSA-N 0 0 436.305 5.571 10 0 IKAERN CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3cccc(OC)c3)cc12 ZINC000001100685 569256490 /nfs/dbraw/zinc/25/64/90/569256490.db2.gz CWDNDOZIPIRXNU-UHFFFAOYSA-N 0 0 434.879 5.071 10 0 IKAERN CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)c3ccccc3-c3ccccc32)cc1 ZINC000017729651 569256895 /nfs/dbraw/zinc/25/68/95/569256895.db2.gz BKGOBWVDJZDABS-UHFFFAOYSA-N 0 0 434.491 5.900 10 0 IKAERN C=COc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC[C@H](C)CC)cc3)cc2)cc1 ZINC000032106428 569257525 /nfs/dbraw/zinc/25/75/25/569257525.db2.gz DHNIFXYAXBXWOW-LJQANCHMSA-N 0 0 430.500 6.298 10 0 IKAERN Cc1cccc([C@@H](O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1C ZINC000035178160 569257622 /nfs/dbraw/zinc/25/76/22/569257622.db2.gz MKKCRASVHNCBJA-SSEXGKCCSA-N 0 0 444.578 6.422 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2cccc(Br)c2)c1OCc1ccccc1 ZINC000048544916 569258071 /nfs/dbraw/zinc/25/80/71/569258071.db2.gz VRQSAHKTKCUHOF-BUHFOSPRSA-N 0 0 438.321 5.689 10 0 IKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(-c2ccccc2)cs1 ZINC000048534309 569258076 /nfs/dbraw/zinc/25/80/76/569258076.db2.gz CPFGQIUFNHHTQN-UHFFFAOYSA-N 0 0 431.601 6.388 10 0 IKAERN CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc3ccc(Cl)cc3c12 ZINC000048544887 569258088 /nfs/dbraw/zinc/25/80/88/569258088.db2.gz VWPAWSHOCCOHLW-UHFFFAOYSA-N 0 0 428.875 5.702 10 0 IKAERN CC1=C(C#N)[C@@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048544503 569258101 /nfs/dbraw/zinc/25/81/01/569258101.db2.gz JRSJKVWTAVWTST-NRFANRHFSA-N 0 0 427.331 6.381 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)Nc1ccccc1C(F)(F)F ZINC000048544570 569258104 /nfs/dbraw/zinc/25/81/04/569258104.db2.gz SAKIRJTXTHEIFO-JXMROGBWSA-N 0 0 426.221 6.924 10 0 IKAERN Cc1ccc(C)c(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c1 ZINC000048544783 569258107 /nfs/dbraw/zinc/25/81/07/569258107.db2.gz LDKLCIDMQHMOIR-NTEUORMPSA-N 0 0 436.349 6.297 10 0 IKAERN COc1cc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000048545760 569258216 /nfs/dbraw/zinc/25/82/16/569258216.db2.gz WZSCEYVAHMWLPC-RUZDIDTESA-N 0 0 428.532 5.402 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2c(C)cccc2Cl)c1OCc1ccc(Cl)cc1 ZINC000048545541 569258225 /nfs/dbraw/zinc/25/82/25/569258225.db2.gz JMQYOCRZDUITKH-SDNWHVSQSA-N 0 0 442.342 6.541 10 0 IKAERN CN(Cc1cccc(-c2ccccc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1 ZINC000147904242 569258947 /nfs/dbraw/zinc/25/89/47/569258947.db2.gz UUJGYRHAOHORFC-UHFFFAOYSA-N 0 0 436.511 5.750 10 0 in-vitro IKAERN COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1Br ZINC000027522674 569261521 /nfs/dbraw/zinc/26/15/21/569261521.db2.gz STPVFUCOCXUOBO-UHFFFAOYSA-N 0 0 439.265 5.224 10 0 IKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)Oc5ccccc5)[C@@]4(C)CC[C@H]32)C1 ZINC000253495808 569272689 /nfs/dbraw/zinc/27/26/89/569272689.db2.gz RCDZRGVCEBNMCW-WQELVGMLSA-N 0 0 436.592 6.103 10 0 IKAERN C[C@@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4[C@@](C)(O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253592319 569273175 /nfs/dbraw/zinc/27/31/75/569273175.db2.gz YCUUBMKVALMORY-YEZNGTSBSA-N 0 0 446.672 5.155 10 0 IKAERN C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4[C@@](C)(O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253592322 569273182 /nfs/dbraw/zinc/27/31/82/569273182.db2.gz YCUUBMKVALMORY-YQDFLUPGSA-N 0 0 446.672 5.155 10 0 IKAERN C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4[C@@](C)(O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253592304 569273203 /nfs/dbraw/zinc/27/32/03/569273203.db2.gz YCUUBMKVALMORY-JNCGHCATSA-N 0 0 446.672 5.155 10 0 IKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OCCO)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253609316 569273299 /nfs/dbraw/zinc/27/32/99/569273299.db2.gz NPYXBHZQVNRAOF-CQYWIKICSA-N 0 0 430.717 7.405 10 0 IKAERN COc1ccc(-c2nc(CN3CCN(c4cc(Cl)ccc4C)CC3)c(C)o2)c(F)c1 ZINC000055168844 569294249 /nfs/dbraw/zinc/29/42/49/569294249.db2.gz DFMGBRBFANIUQJ-UHFFFAOYSA-N 0 0 429.923 5.082 10 0 IKAERN C[C@@H](C(=O)Nc1c(F)c(F)cc(F)c1F)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000013369248 569314872 /nfs/dbraw/zinc/31/48/72/569314872.db2.gz DLODMMMDJPVFBZ-NSHDSACASA-N 0 0 447.819 6.113 10 0 IKAERN COc1ccccc1-c1sc(=S)n2c1n(Cc1ccccc1C)c(=O)c1ccccc12 ZINC000020378554 569362380 /nfs/dbraw/zinc/36/23/80/569362380.db2.gz WAFDLAZJCZVZHL-UHFFFAOYSA-N 0 0 444.581 6.078 10 0 IKAERN O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2)N1CCCCC1 ZINC000020413559 569364202 /nfs/dbraw/zinc/36/42/02/569364202.db2.gz BCYKRFDYCHAVNM-UHFFFAOYSA-N 0 0 443.572 6.016 10 0 IKAERN C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3[C@H](O)C[C@]21C ZINC000299817781 569409392 /nfs/dbraw/zinc/40/93/92/569409392.db2.gz SSBVUUVGCIMTCL-FLNSWWLBSA-N 0 0 426.685 6.526 10 0 biogenic IKAERN O=C1CS[C@@H](c2cc3c(cc2Br)OCO3)N1c1cc(Cl)cc(Cl)c1 ZINC000002949659 569427264 /nfs/dbraw/zinc/42/72/64/569427264.db2.gz MKZPMQCYUFJXMR-INIZCTEOSA-N 0 0 447.137 5.263 10 0 IKAERN COCCCN(C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)[C@H](C)c1ccncc1 ZINC000033249174 569587350 /nfs/dbraw/zinc/58/73/50/569587350.db2.gz PWNMZYWUJCLBMK-OAQYLSRUSA-N 0 0 446.595 5.220 10 0 IKAERN C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)CO ZINC000033818834 290664945 /nfs/dbraw/zinc/66/49/45/290664945.db2.gz AOXXVRDKZLRGTJ-WTVIHVRUSA-N 0 0 440.712 7.228 10 0 biogenic IKAERN CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000005158745 290692257 /nfs/dbraw/zinc/69/22/57/290692257.db2.gz NLHQJXWYMZLQJY-TXNIMPHESA-N 0 0 444.744 7.530 10 0 biogenic,in-vivo IKAERN CC1(C)C=C[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000033833767 291397741 /nfs/dbraw/zinc/39/77/41/291397741.db2.gz VNGUCOGHCJHFID-FLZFTVBESA-N 0 0 440.712 6.917 10 0 biogenic,in-vitro IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000005705861 291398453 /nfs/dbraw/zinc/39/84/53/291398453.db2.gz JFSHUTJDVKUMTJ-BBXTWPCCSA-N 0 0 426.729 8.169 10 0 biogenic,in-vitro IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000078758864 291398468 /nfs/dbraw/zinc/39/84/68/291398468.db2.gz JFSHUTJDVKUMTJ-WJNZDAMHSA-N 0 0 426.729 8.169 10 0 biogenic,in-vitro IKAERN O=C(Nc1ccc2nc(N3CCCCC3)c(-c3cccs3)nc2c1)c1cccc(F)c1 ZINC000090558546 132225539 /nfs/dbraw/zinc/22/55/39/132225539.db2.gz MBZRPCJUWSNHJH-UHFFFAOYSA-N 0 0 432.524 5.740 10 0 IKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)NCc2ccccc2)C1 ZINC000020467887 518943714 /nfs/dbraw/zinc/94/37/14/518943714.db2.gz IMIQCIHVBYJBNM-HXUWFJFHSA-N 0 0 446.616 6.081 10 0 IKAERN CC(=O)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)Cc1ccccc1 ZINC000035970485 519466686 /nfs/dbraw/zinc/46/66/86/519466686.db2.gz PVIFDEFXWKLMNG-UHFFFAOYSA-N 0 0 445.950 6.175 10 0 IKAERN CC(C)CN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)Cc1cc(F)ccc1F ZINC000035844955 519709842 /nfs/dbraw/zinc/70/98/42/519709842.db2.gz GBSOKNNFHVKWAY-UHFFFAOYSA-N 0 0 444.497 5.384 10 0 IKAERN CC(C)OC(=O)c1c(NC(=O)/C=C\c2ccc(C(C)C)cc2)sc2c1CC[C@H](C)C2 ZINC000033546832 519751894 /nfs/dbraw/zinc/75/18/94/519751894.db2.gz LNZKKRIMLFITCE-GQPJMJRUSA-N 0 0 425.594 6.213 10 0 IKAERN CC(C)c1cccc(C(C)C)c1NC(=O)N1CCS[C@@H]1c1ccc2c(c1)OCCO2 ZINC000035816751 519841192 /nfs/dbraw/zinc/84/11/92/519841192.db2.gz GXEHSBTWPYYXDY-HSZRJFAPSA-N 0 0 426.582 5.984 10 0 IKAERN CC(C)c1nc(CNC(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)cs1 ZINC000012591170 519863536 /nfs/dbraw/zinc/86/35/36/519863536.db2.gz UTFCQRZJAWMYKV-UHFFFAOYSA-N 0 0 444.988 5.022 10 0 IKAERN CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)Oc1ccc2ccc(=O)oc2c1 ZINC000090427572 519916864 /nfs/dbraw/zinc/91/68/64/519916864.db2.gz SFTGFGOBCQCZDY-BJCBFJDFSA-N 0 0 448.603 7.844 10 0 IKAERN CCCCCCNC(=O)c1cc(-c2ccc(OC)cc2)n2nc(C)c(-c3ccccc3)c2n1 ZINC000034833003 520091657 /nfs/dbraw/zinc/09/16/57/520091657.db2.gz DRAAUGPCBAEAJM-UHFFFAOYSA-N 0 0 442.563 5.690 10 0 IKAERN CC1(C)CCC/C(=C\c2ccc(Br)cc2)[C@@]1(O)Cn1cnc2ccccc21 ZINC000020568392 520304302 /nfs/dbraw/zinc/30/43/02/520304302.db2.gz KYIHALDCMDCIIK-OTRAAIJSSA-N 0 0 425.370 5.824 10 0 IKAERN CCCCN(Cc1ccccc1)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 ZINC000012092843 520545505 /nfs/dbraw/zinc/54/55/05/520545505.db2.gz QJAOBDNLLFDQEK-UHFFFAOYSA-N 0 0 445.485 5.441 10 0 IKAERN CCC(C)(C)[C@H]1CCC(=O)[C@@H]([C@]2(O)c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)C1 ZINC000012418580 521364465 /nfs/dbraw/zinc/36/44/65/521364465.db2.gz GODSADNWHHFTCY-RKVCDUFXSA-N 0 0 439.983 5.496 10 0 IKAERN CCCc1ccccc1N1C(=O)CS[C@H]1c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000035927405 521432959 /nfs/dbraw/zinc/43/29/59/521432959.db2.gz LYFIJXKPPNHEDF-SANMLTNESA-N 0 0 446.572 5.679 10 0 IKAERN CCC(CC)C(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C[C@@H]1CCCO1 ZINC000014887509 521483362 /nfs/dbraw/zinc/48/33/62/521483362.db2.gz LEYLCLBLCSPZGD-QFIPXVFZSA-N 0 0 436.621 6.216 10 0 IKAERN CCOc1ccccc1N1CCN(C(=O)c2ccc3nc(C4CCCCC4)oc3c2)CC1 ZINC000012308575 521516728 /nfs/dbraw/zinc/51/67/28/521516728.db2.gz MOFBPFOKRMTLON-UHFFFAOYSA-N 0 0 433.552 5.237 10 0 IKAERN COc1cc(CN(C(=O)c2ccc(C)cc2)C2CCCC2)ccc1OC[C@@H]1CCCCO1 ZINC000012213637 522341553 /nfs/dbraw/zinc/34/15/53/522341553.db2.gz WTMOKNJCOLJVPZ-DEOSSOPVSA-N 0 0 437.580 5.537 10 0 IKAERN COc1cc([C@H]2SCCN2C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1 ZINC000033712272 522967965 /nfs/dbraw/zinc/96/79/65/522967965.db2.gz CQRBAHAIKFCNLQ-RUZDIDTESA-N 0 0 448.588 6.171 10 0 IKAERN COc1ccc(-c2ncc(CN3CCc4c5ccccc5[nH]c4[C@@H]3c3ccccn3)cn2)cc1 ZINC000020997518 523237643 /nfs/dbraw/zinc/23/76/43/523237643.db2.gz FLXHYZGEOPMCLG-MHZLTWQESA-N 0 0 447.542 5.176 10 0 IKAERN COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2C=C2SC(=S)NC2=O)cc1 ZINC000035019366 523246057 /nfs/dbraw/zinc/24/60/57/523246057.db2.gz XFSTVGVXRSCETM-ZDLGFXPLSA-N 0 0 441.965 5.590 10 0 IKAERN COCc1noc(NC(=O)CSCc2c(C)cc(C)cc2C)c1-c1ccc(Cl)cc1 ZINC000023332666 523270505 /nfs/dbraw/zinc/27/05/05/523270505.db2.gz ZXOUOTBOCGDJNY-UHFFFAOYSA-N 0 0 444.984 5.939 10 0 IKAERN COc1ccc(/C=C2\CCCC3=C2N=C2SCCC(=O)N2[C@H]3c2ccc(OC)cc2)cc1 ZINC000020247857 523417047 /nfs/dbraw/zinc/41/70/47/523417047.db2.gz SNMAFYCLFAYLJV-AHNKUGAQSA-N 0 0 446.572 5.602 10 0 IKAERN COc1ccc(CCNC(=O)c2cc3ccsc3n2Cc2ccccc2C)cc1OC ZINC000035843848 523968960 /nfs/dbraw/zinc/96/89/60/523968960.db2.gz YBVKATBBQCHGJD-UHFFFAOYSA-N 0 0 434.561 5.049 10 0 IKAERN COc1ccc(CN2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(C)n2)c(OC)c1OC ZINC000012433228 524038633 /nfs/dbraw/zinc/03/86/33/524038633.db2.gz YAXJACQDNYYVSV-RUZDIDTESA-N 0 0 443.547 5.045 10 0 IKAERN COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2coc3ccccc3c2=O)c1 ZINC000020911432 524135383 /nfs/dbraw/zinc/13/53/83/524135383.db2.gz KUEIHBHHFAYKCO-HHHXNRCGSA-N 0 0 436.511 5.431 10 0 IKAERN Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4cc(F)cc(F)c4)C3=O)cc2)c1 ZINC000037545155 524218499 /nfs/dbraw/zinc/21/84/99/524218499.db2.gz RPHZLDWZNBTMLY-UHFFFAOYSA-N 0 0 435.474 5.358 10 0 IKAERN Cc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091351729 524990129 /nfs/dbraw/zinc/99/01/29/524990129.db2.gz YCQNRBLFRDTTPC-YRNVUSSQSA-N 0 0 425.467 5.382 10 0 IKAERN Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091351710 524990452 /nfs/dbraw/zinc/99/04/52/524990452.db2.gz CLIQCLKCETUOIL-PKNBQFBNSA-N 0 0 441.922 5.896 10 0 IKAERN Cc1ccc(NC(=O)CCCCCCCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl ZINC000012403380 525032449 /nfs/dbraw/zinc/03/24/49/525032449.db2.gz KTNQUWRKUXCSTD-UHFFFAOYSA-N 0 0 435.395 6.918 10 0 IKAERN COc1ccc([C@@H]2C[C@H]2CSc2nc([C@@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1 ZINC000040918970 525265958 /nfs/dbraw/zinc/26/59/58/525265958.db2.gz HXYXHOWEKCGYDL-OWQGQXMQSA-N 0 0 442.531 5.413 10 0 IKAERN COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5ccc(F)cc5)cs4)c(=O)[nH]c3C2)cc1 ZINC000021365803 525404029 /nfs/dbraw/zinc/40/40/29/525404029.db2.gz OXDUEFBHVWTRAM-MRXNPFEDSA-N 0 0 446.503 5.226 10 0 IKAERN Cc1cc2c([nH]c(C(=O)N3CCCC3)c2-c2ccccc2)c(NC(=O)Nc2ccccc2)c1 ZINC000033127278 525587731 /nfs/dbraw/zinc/58/77/31/525587731.db2.gz QDCYBFLDBLEJRQ-UHFFFAOYSA-N 0 0 438.531 6.023 10 0 IKAERN CSCCn1c(C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000012369506 525603412 /nfs/dbraw/zinc/60/34/12/525603412.db2.gz VAWZYUHAPLRGFW-UHFFFAOYSA-N 0 0 426.585 6.746 10 0 IKAERN C[C@@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035883002 525610038 /nfs/dbraw/zinc/61/00/38/525610038.db2.gz JRHJROJJVRLOTO-GAJHUEQPSA-N 0 0 446.572 5.116 10 0 IKAERN C[C@@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035883008 525610124 /nfs/dbraw/zinc/61/01/24/525610124.db2.gz JRHJROJJVRLOTO-SBUREZEXSA-N 0 0 446.572 5.116 10 0 IKAERN Cc1ccc2[nH]c(CCc3ccc(NC(=O)c4n[nH]c5c4COc4ccccc4-5)cc3)nc2c1 ZINC000021882991 526098238 /nfs/dbraw/zinc/09/82/38/526098238.db2.gz QPGJKJWKFADQIU-UHFFFAOYSA-N 0 0 449.514 5.191 10 0 IKAERN Cc1ccc2cc3cc(C(=O)N(CC(=O)NC4CCCC4)C4CCCC4)sc3nc2c1 ZINC000012635876 526233634 /nfs/dbraw/zinc/23/36/34/526233634.db2.gz NUUYBLXNILFCGO-UHFFFAOYSA-N 0 0 435.593 5.202 10 0 IKAERN O=C(NCCc1cccnc1)c1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)cc1 ZINC000034915690 526437775 /nfs/dbraw/zinc/43/77/75/526437775.db2.gz NYFJAQPRTGFKLL-UHFFFAOYSA-N 0 0 437.330 5.418 10 0 IKAERN O=C(c1cc(COc2cccc3cnccc32)on1)N1CC[C@@H](c2cccc(Cl)c2)C1 ZINC000012471540 526604394 /nfs/dbraw/zinc/60/43/94/526604394.db2.gz DBUBAAUAXLKSMK-GOSISDBHSA-N 0 0 433.895 5.085 10 0 IKAERN Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC([C@@H](O)c2cccnc2)CC1 ZINC000020598537 526728421 /nfs/dbraw/zinc/72/84/21/526728421.db2.gz ZBWZVGRKOIXJFQ-HHHXNRCGSA-N 0 0 439.559 5.658 10 0 IKAERN Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCN(c2ccc(Cl)cn2)CC1 ZINC000012470842 526730348 /nfs/dbraw/zinc/73/03/48/526730348.db2.gz SOTGRWZSAZNJPC-UHFFFAOYSA-N 0 0 436.865 5.039 10 0 IKAERN N=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000035200432 526840339 /nfs/dbraw/zinc/84/03/39/526840339.db2.gz IRJKFCVWGVKPOG-FKSIKXIZSA-N 0 0 438.911 6.114 10 0 IKAERN Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc(Cl)c(Cl)c1 ZINC000036639901 526995679 /nfs/dbraw/zinc/99/56/79/526995679.db2.gz DAIYXPUISGPZSX-UHFFFAOYSA-N 0 0 437.417 6.542 10 0 IKAERN NC(=O)c1[nH]c2ccc(CNc3cccc(C(F)(F)F)c3)cc2c1Sc1ccccc1 ZINC000035998142 527017501 /nfs/dbraw/zinc/01/75/01/527017501.db2.gz LRKWJJYDPQPEEQ-UHFFFAOYSA-N 0 0 441.478 6.049 10 0 IKAERN O=C(Nc1c(F)cc(F)cc1Br)c1cc(Br)ccc1Cl ZINC000021272045 527090525 /nfs/dbraw/zinc/09/05/25/527090525.db2.gz XTSUKMLIMRGGMB-UHFFFAOYSA-N 0 0 425.454 5.396 10 0 IKAERN O=C(Nc1ccc(Cl)cc1)Nc1cccc([C@@H]2SCC(=O)N2c2ccccc2F)c1 ZINC000035910201 527180313 /nfs/dbraw/zinc/18/03/13/527180313.db2.gz ULLLKDRPCCHWLG-NRFANRHFSA-N 0 0 441.915 5.902 10 0 IKAERN O=C(Nc1ccccc1C(=O)NCc1cccnc1)/C(=C\c1ccccc1)c1ccccc1 ZINC000020567869 527410512 /nfs/dbraw/zinc/41/05/12/527410512.db2.gz NJURGIOJEMESME-BWAHOGKJSA-N 0 0 433.511 5.191 10 0 IKAERN O=C1NC(=S)SC1=Cc1cc(Br)ccc1OCCOc1ccccc1 ZINC000020530007 527514545 /nfs/dbraw/zinc/51/45/45/527514545.db2.gz CLZSULVOOXBMPC-WJDWOHSUSA-N 0 0 436.352 5.236 10 0 IKAERN CC1(C)CC[C@]2(C)CC=C3[C@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]34C)[C@H]2C1 ZINC000248330744 574420908 /nfs/dbraw/zinc/42/09/08/574420908.db2.gz GGGUGZHBAOMSFJ-GUBAGOJISA-N 0 0 426.729 8.169 10 0 endogenous,in-man IKAERN Cc1cccc(CO[C@@H](CN2CCN(C(=O)CC(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022630009 555719314 /nfs/dbraw/zinc/71/93/14/555719314.db2.gz JVVWNVXXTQVDCF-DEOSSOPVSA-N 0 0 429.004 5.097 10 0 IKAERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001925906 555725034 /nfs/dbraw/zinc/72/50/34/555725034.db2.gz QIMKMBSZXXXIRS-MDWZMJQESA-N 0 0 431.841 6.590 10 0 IKAERN CCC[C@@H]1c2ccsc2CCN1C(=O)Nc1c(C)occ1-c1c(Cl)cccc1Cl ZINC000002148535 555749418 /nfs/dbraw/zinc/74/94/18/555749418.db2.gz WVDXNEHYRUJFQB-GOSISDBHSA-N 0 0 449.403 7.555 10 0 IKAERN O=C(c1ccco1)N(c1ccc(F)cc1)C1CCN(Cc2ccc(F)c(Cl)c2)CC1 ZINC000034683512 555819095 /nfs/dbraw/zinc/81/90/95/555819095.db2.gz RZFOVUYOVPGKLU-UHFFFAOYSA-N 0 0 430.882 5.523 10 0 IKAERN CN(Cc1ccco1)C(=O)c1csc(-c2cccc(OCc3c(F)cccc3F)c2)n1 ZINC000034717421 555867901 /nfs/dbraw/zinc/86/79/01/555867901.db2.gz SDXGAMVMTIWVAB-UHFFFAOYSA-N 0 0 440.471 5.533 10 0 IKAERN Cc1ccc(C(=O)Nc2ccc(C)c(C)c2)c(C2CCN(C(=O)Nc3ccccc3)CC2)n1 ZINC000034725147 555881830 /nfs/dbraw/zinc/88/18/30/555881830.db2.gz VHTSBTRSHXPZEG-UHFFFAOYSA-N 0 0 442.563 5.671 10 0 IKAERN C[C@@]12C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 ZINC000003097045 555886151 /nfs/dbraw/zinc/88/61/51/555886151.db2.gz YHEKNVIRWNDOCZ-SGDKSWKTSA-N 0 0 434.322 5.780 10 0 IKAERN COc1cc([C@H]2SCCN2C(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1 ZINC000034914811 555930012 /nfs/dbraw/zinc/93/00/12/555930012.db2.gz NETFZQFYAOQLBW-RUZDIDTESA-N 0 0 448.588 6.171 10 0 IKAERN CCc1ccccc1NC(=O)CCCCCCCCCCC(=O)Nc1ccccc1CC ZINC000005341771 556046650 /nfs/dbraw/zinc/04/66/50/556046650.db2.gz XPPTZCPTYZCFRI-UHFFFAOYSA-N 0 0 436.640 7.290 10 0 IKAERN C/C(=C\c1nsc(Nc2ccc(Cl)cc2Cl)n1)NCc1ccc2c(c1)OCO2 ZINC000005909401 556068888 /nfs/dbraw/zinc/06/88/88/556068888.db2.gz QFUBAIYWVMJFQN-IZZDOVSWSA-N 0 0 435.336 5.468 10 0 IKAERN C/C(=C\c1nsc(Nc2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1 ZINC000005909397 556068914 /nfs/dbraw/zinc/06/89/14/556068914.db2.gz IVGAOQIDNHDZCO-DHZHZOJOSA-N 0 0 425.772 6.393 10 0 IKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC(C)(C)C)CC[C@H](C(C)(C)C)C3)c1 ZINC000006034585 556072924 /nfs/dbraw/zinc/07/29/24/556072924.db2.gz DRTQOZJKCANCMI-KRWDZBQOSA-N 0 0 426.626 5.988 10 0 IKAERN Cc1ccc([C@]2(c3ccccc3)OC(=O)[C@](c3ccccc3)(c3ccc(C)cc3)OC2=O)cc1 ZINC000008952467 556236115 /nfs/dbraw/zinc/23/61/15/556236115.db2.gz XAYQJABWEYSQQL-KYJUHHDHSA-N 0 0 448.518 5.591 10 0 IKAERN CCOc1cccc(CNCc2ccccc2OC)c1OCc1ccc(Cl)cc1Cl ZINC000013720856 556290028 /nfs/dbraw/zinc/29/00/28/556290028.db2.gz AAXMNUYEQRFEIZ-UHFFFAOYSA-N 0 0 446.374 6.270 10 0 IKAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000010475466 556336318 /nfs/dbraw/zinc/33/63/18/556336318.db2.gz MXRILHRCIHIXKG-HSZRJFAPSA-N 0 0 434.923 5.186 10 0 IKAERN COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2nc4ccccc4s2)CC3)cc1Cl ZINC000012080302 556398594 /nfs/dbraw/zinc/39/85/94/556398594.db2.gz LKCFWNCBVIXALN-INIZCTEOSA-N 0 0 441.984 5.199 10 0 IKAERN COc1cc([C@@H]2CCN(C/C=C/c3ccco3)c3ccccc3S2)cc(OC)c1OC ZINC000014986859 556473029 /nfs/dbraw/zinc/47/30/29/556473029.db2.gz NEHUARBWLDCLKW-DRGXBFSJSA-N 0 0 437.561 6.062 10 0 IKAERN COc1cc([C@H]2CCN(C/C=C/c3ccco3)c3ccccc3S2)cc(OC)c1OC ZINC000014986860 556473052 /nfs/dbraw/zinc/47/30/52/556473052.db2.gz NEHUARBWLDCLKW-AVAOGFIGSA-N 0 0 437.561 6.062 10 0 IKAERN OCc1ccc([C@@H](O)C[C@@H](O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 ZINC000034168928 556571527 /nfs/dbraw/zinc/57/15/27/556571527.db2.gz UTLBVMNTOXSISR-PKTZIBPZSA-N 0 0 447.556 5.078 10 0 IKAERN COc1ccc([C@@H](C)NC(=O)c2sc(Nc3ccc(C)cc3C)nc2C)cc1OC ZINC000071326635 556572530 /nfs/dbraw/zinc/57/25/30/556572530.db2.gz OLRUNMDNKPNISN-OAHLLOKOSA-N 0 0 425.554 5.320 10 0 IKAERN CC[C@H](C)NC(=O)CCN(Cc1ccco1)c1nc(-c2ccccc2)nc2ccccc21 ZINC000037384487 556602309 /nfs/dbraw/zinc/60/23/09/556602309.db2.gz KHGIWSLQUXBLNB-IBGZPJMESA-N 0 0 428.536 5.201 10 0 IKAERN O=C1CCCN1CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1 ZINC000038468841 556612626 /nfs/dbraw/zinc/61/26/26/556612626.db2.gz YBFAWBLHDMBREC-NAKRPHOHSA-N 0 0 427.544 5.255 10 0 in-vitro IKAERN COc1cc(OC)cc(C(=O)N(Cc2ccc(OC)c(OC(C)C)c2)C2CCCC2)c1 ZINC000011783339 556655271 /nfs/dbraw/zinc/65/52/71/556655271.db2.gz WNUBWNHMKNEGHT-UHFFFAOYSA-N 0 0 427.541 5.085 10 0 IKAERN COc1cccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Cl)cc2)c1OC ZINC000017095219 556658629 /nfs/dbraw/zinc/65/86/29/556658629.db2.gz VPTZFTOEUDHKDG-UHFFFAOYSA-N 0 0 426.969 5.756 10 0 IKAERN Cc1[nH]c2ccc(C(=O)N3CCC[C@H](c4nc(C)ncc4-c4cccc(C)c4)C3)cc2c1C ZINC000011973712 556678353 /nfs/dbraw/zinc/67/83/53/556678353.db2.gz BNGIZXCKZGOLJT-QHCPKHFHSA-N 0 0 438.575 5.878 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccccc1C(F)(F)F ZINC000048544670 556700787 /nfs/dbraw/zinc/70/07/87/556700787.db2.gz HKYNWMPKEJRVID-ZRDIBKRKSA-N 0 0 425.328 6.636 10 0 IKAERN Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c2cccc(C)n2)n1 ZINC000065335467 556833507 /nfs/dbraw/zinc/83/35/07/556833507.db2.gz YPMFLOFIRQYLPB-UHFFFAOYSA-N 0 0 442.516 5.397 10 0 IKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC[C@@H](C)CO)[C@@]4(C)CC[C@@H]32)C1 ZINC000077270266 556998134 /nfs/dbraw/zinc/99/81/34/556998134.db2.gz JDAZPBATUQHQGW-JTEMAXEASA-N 0 0 444.700 6.932 10 0 in-vitro IKAERN COc1ccccc1NC(=O)CCCCCCCCCCC(=O)Nc1ccccc1OC ZINC000020274951 557005362 /nfs/dbraw/zinc/00/53/62/557005362.db2.gz AEGNAWYTCZGUJQ-UHFFFAOYSA-N 0 0 440.584 6.182 10 0 IKAERN Cc1ncc([C@H]2CC=C(C)[C@@H](c3ccccc3)N2C(=O)c2ccccc2)cc1-c1ccccc1 ZINC000020295346 557006207 /nfs/dbraw/zinc/00/62/07/557006207.db2.gz ZLYZIICHBNDFKN-IHLOFXLRSA-N 0 0 444.578 7.332 10 0 IKAERN CC(=O)Nc1sc2c(c1C(=O)Nc1cccc(C(F)(F)F)c1)CC[C@H](C(C)(C)C)C2 ZINC000020309910 557007259 /nfs/dbraw/zinc/00/72/59/557007259.db2.gz SSOKZASDPVQGCG-ZDUSSCGKSA-N 0 0 438.515 6.129 10 0 IKAERN COc1cc(C)ccc1NC(=S)N(Cc1ccccc1)Cc1c(F)cccc1Cl ZINC000020357268 557011376 /nfs/dbraw/zinc/01/13/76/557011376.db2.gz PHDNMHAOJJNWMU-UHFFFAOYSA-N 0 0 428.960 6.195 10 0 IKAERN Cc1ccccc1OCCOCCOc1ccc(Cl)cc1C=C1SC(=S)NC1=O ZINC000020419045 557015119 /nfs/dbraw/zinc/01/51/19/557015119.db2.gz NFGSSDUZTZUQFN-UYRXBGFRSA-N 0 0 449.981 5.452 10 0 IKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000409444200 557146937 /nfs/dbraw/zinc/14/69/37/557146937.db2.gz YLQCVNVIULEHRQ-QZUJLCAXSA-N 0 0 428.701 6.772 10 0 IKAERN CC1(C)c2ccccc2-c2c1c1c(c3c2C(C)(C)c2ccccc2-3)C(C)(C)c2ccccc2-1 ZINC000095093253 557156079 /nfs/dbraw/zinc/15/60/79/557156079.db2.gz IZSZGRWXUIXAQK-UHFFFAOYSA-N 0 0 426.603 8.606 10 0 IKAERN CCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc32)c2ccccc12 ZINC000096305709 557195402 /nfs/dbraw/zinc/19/54/02/557195402.db2.gz PKEWIXRHLJHPKT-UHFFFAOYSA-N 0 0 448.327 5.861 10 0 IKAERN COCOC(C)(C)/C=C\[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@@]21C ZINC000026522243 557242875 /nfs/dbraw/zinc/24/28/75/557242875.db2.gz WMLOBCDEOSZZAO-HRMVIZCJSA-N 0 0 444.612 5.381 10 0 IKAERN COc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N/C2=NCCC2)cc1 ZINC000108373434 557339118 /nfs/dbraw/zinc/33/91/18/557339118.db2.gz GURNRJHSDXPHHN-BSYVCWPDSA-N 0 0 428.355 5.070 10 0 IKAERN CO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000044608426 557350288 /nfs/dbraw/zinc/35/02/88/557350288.db2.gz QTDLREJYMFIJBR-ABDYMBPTSA-N 0 0 448.559 5.134 10 0 in-vitro IKAERN O=C(/C=C/c1cccc(F)c1)N1CCC(n2c3ccccc3nc2Cc2ccccc2)CC1 ZINC000023448559 557356350 /nfs/dbraw/zinc/35/63/50/557356350.db2.gz WTQWRKQQMAHROV-BUHFOSPRSA-N 0 0 439.534 5.643 10 0 IKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)Oc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118914430 557405224 /nfs/dbraw/zinc/40/52/24/557405224.db2.gz RCDZRGVCEBNMCW-HAUQEPAVSA-N 0 0 436.592 6.103 10 0 IKAERN O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)C1CC1 ZINC000012050806 557525422 /nfs/dbraw/zinc/52/54/22/557525422.db2.gz NBEZHPFIUUDDKR-OAQYLSRUSA-N 0 0 445.534 5.713 10 0 IKAERN Cc1nsc(N(C)C(=O)Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1Cl ZINC000000900596 560179663 /nfs/dbraw/zinc/17/96/63/560179663.db2.gz AWUHASQZSYOAQH-UHFFFAOYSA-N 0 0 440.874 6.122 10 0 in-vitro IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000003978272 560192256 /nfs/dbraw/zinc/19/22/56/560192256.db2.gz JFSHUTJDVKUMTJ-XUSSDIGQSA-N 0 0 426.729 8.169 10 0 in-vitro IKAERN COc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1 ZINC000001890989 562925222 /nfs/dbraw/zinc/92/52/22/562925222.db2.gz QSHOHAZUJFNTGA-UHFFFAOYSA-N 0 0 446.510 6.457 10 0 IKAERN COc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 ZINC000009432957 562970770 /nfs/dbraw/zinc/97/07/70/562970770.db2.gz DRTXUXSSVIINLL-DNQXCXABSA-N 0 0 448.588 5.010 10 0 IKAERN COc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)c1 ZINC000009433392 562970924 /nfs/dbraw/zinc/97/09/24/562970924.db2.gz MOIFUHFDERUUTH-BJKOFHAPSA-N 0 0 446.572 5.619 10 0 IKAERN Clc1ccc(-n2cccc2CN2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccn2)nc1 ZINC000011937896 562979907 /nfs/dbraw/zinc/97/99/07/562979907.db2.gz UFVYCCSRJXQLTF-SANMLTNESA-N 0 0 439.950 5.550 10 0 IKAERN COc1cccc(C(=O)N(c2cc(C)cc(C)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000012953976 562983699 /nfs/dbraw/zinc/98/36/99/562983699.db2.gz KJANKSLLWNSBKI-UHFFFAOYSA-N 0 0 438.568 5.358 10 0 IKAERN Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 ZINC000013476371 562989062 /nfs/dbraw/zinc/98/90/62/562989062.db2.gz FNOMTMVRTBHRET-UHFFFAOYSA-N 0 0 441.362 5.189 10 0 in-vitro IKAERN O=C1N(CCc2ccccc2)C(=S)NC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000013642232 562998520 /nfs/dbraw/zinc/99/85/20/562998520.db2.gz RPVFNXLVQVHDAD-UHFFFAOYSA-N 0 0 441.383 5.196 10 0 IKAERN CC[C@@H](C)c1ccccc1OCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21 ZINC000013831578 563011150 /nfs/dbraw/zinc/01/11/50/563011150.db2.gz OLZBNHDNKXIQEN-OAQYLSRUSA-N 0 0 447.623 5.868 10 0 IKAERN O=C([O-])c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000015770209 563017936 /nfs/dbraw/zinc/01/79/36/563017936.db2.gz RWIXLXQLXKUAIK-UHFFFAOYSA-O 0 0 428.511 6.663 10 0 IKAERN CC[C@@H](c1ccc(O)c(Br)c1)[C@H](CC)c1ccc(O)c(Br)c1 ZINC000025965064 563027660 /nfs/dbraw/zinc/02/76/60/563027660.db2.gz NXTVRZYDIKGZQK-OKILXGFUSA-N 0 0 428.164 6.310 10 0 IKAERN CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1 ZINC000026946509 563038062 /nfs/dbraw/zinc/03/80/62/563038062.db2.gz WQTIHJORCCUQBO-RPWUZVMVSA-N 0 0 449.591 5.290 10 0 IKAERN CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000028102238 563050605 /nfs/dbraw/zinc/05/06/05/563050605.db2.gz ZEGUWBQDYDXBNS-SJNJVGBPSA-N 0 0 442.728 7.140 10 0 biogenic,in-vitro IKAERN COc1ccc([C@H](c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(O)c2=O)cc1 ZINC000028221772 563051755 /nfs/dbraw/zinc/05/17/55/563051755.db2.gz KJBKAXSFVVQFNC-UHFFFAOYSA-N 0 0 446.543 5.254 10 0 IKAERN O=C([O-])C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000028385975 563054142 /nfs/dbraw/zinc/05/41/42/563054142.db2.gz RQAOZORDGPLHFC-UHFFFAOYSA-N 0 0 449.978 5.084 10 0 IKAERN O=C(Nc1cccc2cnccc21)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccs1 ZINC000028959286 563070631 /nfs/dbraw/zinc/07/06/31/563070631.db2.gz JKABFGLBOSYBEB-VWNXMTODSA-N 0 0 431.536 5.898 10 0 IKAERN O=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1 ZINC000029063500 563073795 /nfs/dbraw/zinc/07/37/95/563073795.db2.gz IEFDZKYOMOFCSV-UHFFFAOYSA-N 0 0 426.354 5.504 10 0 IKAERN O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000029346579 563078788 /nfs/dbraw/zinc/07/87/88/563078788.db2.gz FSNNPGVZVZVXSZ-UHFFFAOYSA-N 0 0 437.383 6.885 10 0 IKAERN CCOc1ccc2c(c1)N(C(=O)/C=C\c1ccccc1)C(C)(C)c1ssc(=S)c1-2 ZINC000033924489 563085080 /nfs/dbraw/zinc/08/50/80/563085080.db2.gz NLEYUWXHARLYTM-RAXLEYEMSA-N 0 0 439.627 6.900 10 0 IKAERN Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12 ZINC000036176970 563091622 /nfs/dbraw/zinc/09/16/22/563091622.db2.gz JBAAMDZTSDRVLV-UHFFFAOYSA-N 0 0 429.377 5.614 10 0 IKAERN CN(c1ccccc1)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1 ZINC000036351700 563093377 /nfs/dbraw/zinc/09/33/77/563093377.db2.gz JFMKHFLFCZVWIK-UHFFFAOYSA-N 0 0 449.476 6.593 10 0 IKAERN COc1cc2nccc(Oc3ccc4c(Nc5ccccc5)nn(C)c4c3)c2cc1OC ZINC000040391115 563099730 /nfs/dbraw/zinc/09/97/30/563099730.db2.gz DGUVDQJGKOVXLA-UHFFFAOYSA-N 0 0 426.476 5.675 10 0 IKAERN Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc3ncccc3c(-c3ccccc3)n2)cc1 ZINC000040897432 563110645 /nfs/dbraw/zinc/11/06/45/563110645.db2.gz TXSXINTUVJDFKS-UHFFFAOYSA-N 0 0 445.526 6.305 10 0 IKAERN C[C@H]1[C@@H](O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC[C@]12C ZINC000042877873 563115812 /nfs/dbraw/zinc/11/58/12/563115812.db2.gz OFLPXEYYLDOAPP-WXQDRBBESA-N 0 0 444.744 7.220 10 0 biogenic,in-vitro IKAERN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1c(F)cccc1Cl ZINC000059069187 563146180 /nfs/dbraw/zinc/14/61/80/563146180.db2.gz SOTPTWMXUTVXIV-UHFFFAOYSA-N 0 0 428.678 6.071 10 0 IKAERN COc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2 ZINC000033801825 568816601 /nfs/dbraw/zinc/81/66/01/568816601.db2.gz DDXWTMDWYGFKGD-UHFFFAOYSA-N 0 0 438.523 5.489 10 0 IKAERN CSc1cccc(NC(=O)c2cc(-c3ccc(NC(C)=O)cc3)nc3ccccc32)c1 ZINC000015868440 568851516 /nfs/dbraw/zinc/85/15/16/568851516.db2.gz MANXJYPHXGRMBY-UHFFFAOYSA-N 0 0 427.529 5.834 10 0 IKAERN COCCCN(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)c1ccccc1 ZINC000036106085 568953528 /nfs/dbraw/zinc/95/35/28/568953528.db2.gz ASJBAFMOBGJOMY-UHFFFAOYSA-N 0 0 438.593 5.326 10 0 IKAERN CC[C@H](C)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(=O)Nc1cccc(F)c1 ZINC000006707932 568958919 /nfs/dbraw/zinc/95/89/19/568958919.db2.gz JTCAMHDBKXVEBB-KRWDZBQOSA-N 0 0 428.552 5.319 10 0 IKAERN CC[C@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)n2C)cc1 ZINC000170594343 569141404 /nfs/dbraw/zinc/14/14/04/569141404.db2.gz LUPZTNWOODFPTO-QHCPKHFHSA-N 0 0 443.595 5.152 10 0 IKAERN CCc1nc(CCNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)sc1C ZINC000170616618 569146707 /nfs/dbraw/zinc/14/67/07/569146707.db2.gz FRODGEHZIDPADX-UHFFFAOYSA-N 0 0 443.787 5.175 10 0 IKAERN CC(C)(C)OC(=O)N1CC[C@](c2ccc(Br)cc2Cl)(C(F)(F)F)C1 ZINC000675049977 569155577 /nfs/dbraw/zinc/15/55/77/569155577.db2.gz DEAKUAPMJKGATE-HNNXBMFYSA-N 0 0 428.676 5.543 10 0 IKAERN CCCCNC(=O)c1ccc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000027229716 569186887 /nfs/dbraw/zinc/18/68/87/569186887.db2.gz RQKDACFLUSZTFL-PDGQHHTCSA-N 0 0 448.466 5.476 10 0 IKAERN COc1ccccc1N1C(=O)CN(c2cccc(C)c2C)C(=O)[C@@H]1/C(C)=C\c1ccccc1 ZINC000208306355 569189446 /nfs/dbraw/zinc/18/94/46/569189446.db2.gz NQXHWDAJUJXYFG-FFFVNTASSA-N 0 0 440.543 5.164 10 0 IKAERN COc1ccc(NC(=O)Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc32)cc1 ZINC000037397144 569193184 /nfs/dbraw/zinc/19/31/84/569193184.db2.gz ZKKUFWHHJVPUEU-UHFFFAOYSA-N 0 0 440.330 5.581 10 0 IKAERN Cc1cc2c(cc(C(=O)NCc3ccncc3)n2Cc2ccc(C(F)(F)F)cc2)s1 ZINC000037526479 569199193 /nfs/dbraw/zinc/19/91/93/569199193.db2.gz XBFDDBOJBLWUTN-UHFFFAOYSA-N 0 0 429.467 5.403 10 0 IKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccsc2)s1 ZINC000048545112 569258050 /nfs/dbraw/zinc/25/80/50/569258050.db2.gz IDIKEEDXKXANAN-UHFFFAOYSA-N 0 0 437.630 6.450 10 0 IKAERN CC1=C(C#N)[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048534231 569258091 /nfs/dbraw/zinc/25/80/91/569258091.db2.gz IIOSEDKGIUQCRZ-OAQYLSRUSA-N 0 0 427.331 6.381 10 0 IKAERN CC1=C(C#N)[C@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048534462 569258093 /nfs/dbraw/zinc/25/80/93/569258093.db2.gz ZCDZXDVNMHEVDK-OAQYLSRUSA-N 0 0 437.883 5.636 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1Cl ZINC000048545946 569258215 /nfs/dbraw/zinc/25/82/15/569258215.db2.gz LUYDFCGTWVVONU-FMIVXFBMSA-N 0 0 442.342 6.541 10 0 IKAERN CC(/C=N/NC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1)=C/c1ccccc1 ZINC000048573593 569258383 /nfs/dbraw/zinc/25/83/83/569258383.db2.gz LNBCQLBAKSLZEA-XHTJFIOZSA-N 0 0 439.342 6.392 10 0 IKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)Oc5ccccc5)[C@@]4(C)CC[C@H]32)C1 ZINC000253495807 569272749 /nfs/dbraw/zinc/27/27/49/569272749.db2.gz RCDZRGVCEBNMCW-WEKGOINXSA-N 0 0 436.592 6.103 10 0 IKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000253532903 569273119 /nfs/dbraw/zinc/27/31/19/569273119.db2.gz FFLGORGANMRISQ-HMDWOGGYSA-N 0 0 432.733 7.076 10 0 IKAERN C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4[C@@](C)(O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253592314 569273213 /nfs/dbraw/zinc/27/32/13/569273213.db2.gz YCUUBMKVALMORY-KVJZCLGXSA-N 0 0 446.672 5.155 10 0 IKAERN CC(=O)Nc1ccc2c(cc(C(=O)NCc3ccccc3)n2Cc2cc(C)ccc2C)c1 ZINC000096276431 569388508 /nfs/dbraw/zinc/38/85/08/569388508.db2.gz YQQUDSSBAVSPGN-UHFFFAOYSA-N 0 0 425.532 5.195 10 0 IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000299817456 569409441 /nfs/dbraw/zinc/40/94/41/569409441.db2.gz DICCPNLDOZNSML-IIMXWVQWSA-N 0 0 426.729 8.335 10 0 biogenic IKAERN Cc1cc(-c2csc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)n2)c(C)n1C ZINC000009549398 569546587 /nfs/dbraw/zinc/54/65/87/569546587.db2.gz AVDDKLJVYPONMR-UHFFFAOYSA-N 0 0 436.537 5.202 10 0 IKAERN Cc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000009969684 569576101 /nfs/dbraw/zinc/57/61/01/569576101.db2.gz YEZFVCREGGSCGZ-QHCPKHFHSA-N 0 0 439.784 7.075 10 0 IKAERN CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000004097719 574412226 /nfs/dbraw/zinc/41/22/26/574412226.db2.gz CAHGCLMLTWQZNJ-WZLOIPHISA-N 0 0 426.729 8.479 10 0 endogenous,in-man IKAERN CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000005919482 574412643 /nfs/dbraw/zinc/41/26/43/574412643.db2.gz OTEUYHZXIPSMFG-NCVNPZQTSA-N 0 0 428.745 8.415 10 0 endogenous,in-man IKAERN CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O)C(C)C ZINC000096014376 574417152 /nfs/dbraw/zinc/41/71/52/574417152.db2.gz SXJVFYZNUGGHRG-AYQVXCBUSA-N 0 0 430.717 6.996 10 0 endogenous,in-man IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013508358 290691332 /nfs/dbraw/zinc/69/13/32/290691332.db2.gz DICCPNLDOZNSML-KJKMAAEHSA-N 0 0 426.729 8.335 10 0 biogenic IKAERN CC(C)[C@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C ZINC000096023810 290695735 /nfs/dbraw/zinc/69/57/35/290695735.db2.gz VWYANPOOORUCFJ-RLUCXGOASA-N 0 0 426.729 8.025 10 0 biogenic IKAERN Cc1ncoc1C(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000012584625 121204732 /nfs/dbraw/zinc/20/47/32/121204732.db2.gz CMDNNAFRMAFKNB-HXUWFJFHSA-N 0 0 425.410 5.271 10 0 IKAERN CC(=O)c1c(C)cc2ccc(-c3ccc4cc(C)c(C(C)=O)c(O)c4c3O)c(O)c2c1O ZINC000000899656 291396027 /nfs/dbraw/zinc/39/60/27/291396027.db2.gz GCLHKQZTLUKUTE-UHFFFAOYSA-N 0 0 430.456 5.504 10 0 biogenic,in-vitro IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000040980852 291398592 /nfs/dbraw/zinc/39/85/92/291398592.db2.gz HFSACQSILLSUII-ISSAZSKYSA-N 0 0 426.729 8.169 10 0 biogenic,in-vitro IKAERN COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3OC)[nH]c2-c2cccc(OC)c2)c1 ZINC000009860982 193911242 /nfs/dbraw/zinc/91/12/42/193911242.db2.gz JHOOTJHFDBUNKZ-UHFFFAOYSA-N 0 0 446.503 5.454 10 0 IKAERN CC(C)c1ccc(NC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)cc1 ZINC000008912802 132297797 /nfs/dbraw/zinc/29/77/97/132297797.db2.gz XLSBLSGJGZPNBV-UHFFFAOYSA-N 0 0 448.567 5.962 10 0 IKAERN C=Cc1ccc(CN2c3ccccc3[C@H](Sc3ccccc3)c3ccccc3C2=O)cc1 ZINC000020985331 519317325 /nfs/dbraw/zinc/31/73/25/519317325.db2.gz SHOBFKHUEJZUFD-MUUNZHRXSA-N 0 0 433.576 7.372 10 0 IKAERN CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2cccs2)C2CCCCC2)c1 ZINC000035944846 519605226 /nfs/dbraw/zinc/60/52/26/519605226.db2.gz IHUDCTRVVUNGMY-UHFFFAOYSA-N 0 0 441.641 5.774 10 0 IKAERN CC(C)OC(=O)c1c(NC(=O)/C=C\c2ccc(C(C)(C)C)cc2)sc2c1CC[C@H](C)C2 ZINC000034869741 519751977 /nfs/dbraw/zinc/75/19/77/519751977.db2.gz CKIOQCCIDMODTH-QXSWTLKVSA-N 0 0 439.621 6.388 10 0 IKAERN CC(C)[C@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000035729252 519811983 /nfs/dbraw/zinc/81/19/83/519811983.db2.gz JQVIDTZLHKKRGN-SFHVURJKSA-N 0 0 429.391 6.530 10 0 IKAERN CCCN1c2ccc(C)cc2/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)C1=O ZINC000033592436 519864936 /nfs/dbraw/zinc/86/49/36/519864936.db2.gz JHHRPEQETMXOSF-QJOMJCCJSA-N 0 0 435.527 5.300 10 0 IKAERN CCCCC(=O)NCC[C@@H]1CC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc21 ZINC000245189427 519910476 /nfs/dbraw/zinc/91/04/76/519910476.db2.gz HIAFKUHEQGEPQK-XMMPIXPASA-N 0 0 441.571 6.299 10 0 IKAERN CCN(CC)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCC(C)C)o2)n1 ZINC000036038857 520875952 /nfs/dbraw/zinc/87/59/52/520875952.db2.gz SIHDDQIVQUOKOO-UHFFFAOYSA-N 0 0 438.597 5.261 10 0 IKAERN CCCc1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)c2ccc(OC)cc2)c1 ZINC000035927406 521432983 /nfs/dbraw/zinc/43/29/83/521432983.db2.gz LYFIJXKPPNHEDF-AREMUKBSSA-N 0 0 446.572 5.679 10 0 IKAERN CCCN(Cc1c(C(F)(F)F)nn(-c2ccccc2)c1N(C)C)C(=O)c1ccccc1 ZINC000035975285 521679482 /nfs/dbraw/zinc/67/94/82/521679482.db2.gz AQBWKGRVZAKROW-UHFFFAOYSA-N 0 0 430.474 5.010 10 0 IKAERN COc1cc(/C=C2\CCCC(C)(C)[C@]2(O)Cn2cnc3ccccc32)cc(OC)c1OC ZINC000020568388 521966261 /nfs/dbraw/zinc/96/62/61/521966261.db2.gz VRVLPQHHZHTGSD-WGKDYUSESA-N 0 0 436.552 5.087 10 0 IKAERN COc1cc(CN(C(=O)c2ccc(C)cc2)C2CCCC2)ccc1OC[C@H]1CCCCO1 ZINC000012213641 522340314 /nfs/dbraw/zinc/34/03/14/522340314.db2.gz WTMOKNJCOLJVPZ-XMMPIXPASA-N 0 0 437.580 5.537 10 0 IKAERN COc1cc2c(cc1NC(=S)NC(=O)C=Cc1ccc(Cl)cc1)oc1ccccc12 ZINC000033918182 523020891 /nfs/dbraw/zinc/02/08/91/523020891.db2.gz LKFLQTNGTFXPBR-FLIBITNWSA-N 0 0 436.920 5.774 10 0 IKAERN CC[C@H]1CCc2c(sc(NC(=O)/C=C\c3ccc(C(C)(C)C)cc3)c2C(=O)OC)C1 ZINC000035251386 523208752 /nfs/dbraw/zinc/20/87/52/523208752.db2.gz MFHAQRDSARVITJ-DNXIFWLFSA-N 0 0 425.594 5.999 10 0 IKAERN COc1ccc(/C=C2\CCCC3=C2N=C2SCCC(=O)N2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000020247854 523416643 /nfs/dbraw/zinc/41/66/43/523416643.db2.gz SNMAFYCLFAYLJV-OJHGWFAHSA-N 0 0 446.572 5.602 10 0 IKAERN CCn1nc(C)c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2ccc(F)c(OC)c2)c1C ZINC000020777770 523645199 /nfs/dbraw/zinc/64/51/99/523645199.db2.gz NJDIJLHVGRJXHQ-AREMUKBSSA-N 0 0 432.543 5.297 10 0 IKAERN COCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1ccc(C(C)C)cc1 ZINC000035728909 523758050 /nfs/dbraw/zinc/75/80/50/523758050.db2.gz GKHGTJOVWONPKT-UHFFFAOYSA-N 0 0 439.987 5.994 10 0 IKAERN CCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C2CC2)cc1 ZINC000033366071 523881555 /nfs/dbraw/zinc/88/15/55/523881555.db2.gz OTMLZLHQEDUMPB-SANMLTNESA-N 0 0 444.600 5.089 10 0 IKAERN COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2cccc(C(C)=O)c2)cc1 ZINC000020311011 524014206 /nfs/dbraw/zinc/01/42/06/524014206.db2.gz QZGBXVKJMXBIOO-UHFFFAOYSA-N 0 0 434.561 5.306 10 0 IKAERN COc1ccc(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(C)n2)c(OC)c1OC ZINC000012433227 524039040 /nfs/dbraw/zinc/03/90/40/524039040.db2.gz YAXJACQDNYYVSV-VWLOTQADSA-N 0 0 443.547 5.045 10 0 IKAERN C[C@@H]1CCCCN1C(=O)Cn1c2c(-c3ccccc3)sc(=S)n2c2ccccc2c1=O ZINC000015729638 524090293 /nfs/dbraw/zinc/09/02/93/524090293.db2.gz DYRJPUDKTUSQIE-MRXNPFEDSA-N 0 0 449.601 5.113 10 0 IKAERN Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc(N4CCCC4)cc3)C2)c1 ZINC000012100244 524110161 /nfs/dbraw/zinc/11/01/61/524110161.db2.gz SRGHLEVWVKGRCZ-XMMPIXPASA-N 0 0 440.591 5.380 10 0 IKAERN COc1cccc([C@@H]2CCN(Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)C2)c1OC ZINC000020600134 524118473 /nfs/dbraw/zinc/11/84/73/524118473.db2.gz FXQNVDSXYDDQNW-HXUWFJFHSA-N 0 0 447.579 5.245 10 0 IKAERN COc1cccc([C@H]2CCN(Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)C2)c1OC ZINC000020600135 524179555 /nfs/dbraw/zinc/17/95/55/524179555.db2.gz FXQNVDSXYDDQNW-FQEVSTJZSA-N 0 0 447.579 5.245 10 0 IKAERN COc1ccc(N([C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1 ZINC000036034055 524370654 /nfs/dbraw/zinc/37/06/54/524370654.db2.gz RHMOCVTZBUVEJM-INIZCTEOSA-N 0 0 433.932 5.753 10 0 IKAERN COc1ccccc1C1=NO[C@H](CN(Cc2ccccc2)C(=O)Nc2cccc(C)c2)C1 ZINC000035836073 524373862 /nfs/dbraw/zinc/37/38/62/524373862.db2.gz GBUPJNKYFLOBJX-QFIPXVFZSA-N 0 0 429.520 5.231 10 0 IKAERN COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)cc1Cl ZINC000015064247 524481532 /nfs/dbraw/zinc/48/15/32/524481532.db2.gz AUUDYOUIGZIPPI-INIZCTEOSA-N 0 0 440.927 5.366 10 0 IKAERN COc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000034708928 524597785 /nfs/dbraw/zinc/59/77/85/524597785.db2.gz JEAJVQQPZMJGGB-NHCUHLMSSA-N 0 0 448.950 5.233 10 0 IKAERN COc1ccc(OC)c(-c2cs/c(=N/C(=O)c3ccccc3)n2Cc2ccccc2)c1 ZINC000012499804 524792673 /nfs/dbraw/zinc/79/26/73/524792673.db2.gz KRTOFQXUFZSFKG-OCEACIFDSA-N 0 0 430.529 5.023 10 0 IKAERN Cc1ccc(N2CCCN(Cc3cc(F)ccc3Cl)C2=O)c(NC(=O)C2CCC2)c1 ZINC000034736672 524948294 /nfs/dbraw/zinc/94/82/94/524948294.db2.gz ORHUZHWIUAQXJX-UHFFFAOYSA-N 0 0 429.923 5.358 10 0 IKAERN Cc1cccc2nc(CNCc3cn(-c4ccc(F)cc4)nc3-c3ccccc3Cl)cn21 ZINC000012298084 524988176 /nfs/dbraw/zinc/98/81/76/524988176.db2.gz KJRODDYZVXZSIL-UHFFFAOYSA-N 0 0 445.929 5.578 10 0 IKAERN Cc1ccc(NC(=O)/C=C/c2ccc(F)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091351716 524989870 /nfs/dbraw/zinc/98/98/70/524989870.db2.gz QOWLXEDAAOSFSI-RMKNXTFCSA-N 0 0 443.457 5.521 10 0 IKAERN C[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035883005 525062787 /nfs/dbraw/zinc/06/27/87/525062787.db2.gz JRHJROJJVRLOTO-HXOBKFHXSA-N 0 0 446.572 5.116 10 0 IKAERN Cc1ccc(NC(=O)N2CCC[C@@H](CCC(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1 ZINC000035537624 525125503 /nfs/dbraw/zinc/12/55/03/525125503.db2.gz NJUKHFAXCXSDQQ-VWLOTQADSA-N 0 0 447.623 5.500 10 0 IKAERN Cc1ccc(NC(=O)c2csc(-c3ccccc3OCc3ccc(F)cc3F)n2)cc1 ZINC000034714192 525255681 /nfs/dbraw/zinc/25/56/81/525255681.db2.gz JUSSTCCMPYDNOU-UHFFFAOYSA-N 0 0 436.483 6.228 10 0 IKAERN COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)s2)cc1C ZINC000012439256 525277465 /nfs/dbraw/zinc/27/74/65/525277465.db2.gz SRTODILPHVNQEE-AREMUKBSSA-N 0 0 445.588 5.653 10 0 IKAERN Cc1ccc(-c2cnc(Nc3cccc(C(=O)N[C@@H]4CCCc5ccccc54)c3)nc2)cc1 ZINC000035514306 525775652 /nfs/dbraw/zinc/77/56/52/525775652.db2.gz VSWPFEZHRGENNW-AREMUKBSSA-N 0 0 434.543 6.003 10 0 IKAERN COc1cccc(C(=O)N(Cc2nccn2Cc2ccc(Cl)c(Cl)c2)CC2CC2)c1 ZINC000035979826 525791603 /nfs/dbraw/zinc/79/16/03/525791603.db2.gz KQALEJMQPLGQNX-UHFFFAOYSA-N 0 0 444.362 5.299 10 0 IKAERN Cc1ccc(/C=C2/Sc3nnc(C(F)(F)Cl)n3N=C2c2ccc(F)cc2F)s1 ZINC000035677802 525959364 /nfs/dbraw/zinc/95/93/64/525959364.db2.gz JVOHQLDIYFFIRH-NTUHNPAUSA-N 0 0 444.866 5.614 10 0 IKAERN Cc1ccc(C(C)(C)COCc2cccc(Oc3ccc(Br)cc3)c2)cc1 ZINC000033884450 526245311 /nfs/dbraw/zinc/24/53/11/526245311.db2.gz RCFDKNATXAGFDL-UHFFFAOYSA-N 0 0 425.366 7.044 10 0 IKAERN O=C(NCCSc1nc2cc(C(F)(F)F)ccc2s1)C1C2CC3CC(C2)CC1C3 ZINC000020493924 526376896 /nfs/dbraw/zinc/37/68/96/526376896.db2.gz LTWIUYOHZPWLQX-UHFFFAOYSA-N 0 0 440.556 5.596 10 0 IKAERN O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)c1ccccc1C(F)(F)F ZINC000012158936 526628769 /nfs/dbraw/zinc/62/87/69/526628769.db2.gz IHNSPWXVZZGUHN-MRXNPFEDSA-N 0 0 432.829 5.154 10 0 IKAERN Cc1oc(-c2ccc(NC(=O)c3ccoc3)cc2)nc1CNC(=O)[C@@H]1CC12CCCCC2 ZINC000012130880 526733540 /nfs/dbraw/zinc/73/35/40/526733540.db2.gz CLIAGJAIACKDLZ-FQEVSTJZSA-N 0 0 433.508 5.082 10 0 IKAERN O=C(c1ccccc1)[C@H]1CCCN(Cc2nc3ccccc3c(NCc3cccs3)n2)C1 ZINC000012167585 526796994 /nfs/dbraw/zinc/79/69/94/526796994.db2.gz WXMURBCKCWXGGE-FQEVSTJZSA-N 0 0 442.588 5.398 10 0 IKAERN O=C(NCc1nc2ccc(Cl)cc2c(NC2CCCC2)n1)c1ccccc1C(F)(F)F ZINC000012157901 526821838 /nfs/dbraw/zinc/82/18/38/526821838.db2.gz HFYNRZYQPDNTOD-UHFFFAOYSA-N 0 0 448.876 5.587 10 0 IKAERN Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)sc3ccccc34)[nH]2)cc1 ZINC000020530217 526934335 /nfs/dbraw/zinc/93/43/35/526934335.db2.gz QNEYBJLZYPCRCT-UHFFFAOYSA-N 0 0 436.967 8.432 10 0 IKAERN Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1ccc(Cl)cc1 ZINC000036639803 526976355 /nfs/dbraw/zinc/97/63/55/526976355.db2.gz JNTDJVOMSFOJGN-UHFFFAOYSA-N 0 0 436.964 6.527 10 0 IKAERN O=C1NC(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)N1c1ccccc1 ZINC000035212511 527041186 /nfs/dbraw/zinc/04/11/86/527041186.db2.gz HUXLIEVQDZVVIG-HMAPJEAMSA-N 0 0 427.891 5.440 10 0 IKAERN O=C(Nc1ccc([C@@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1 ZINC000035927018 527258545 /nfs/dbraw/zinc/25/85/45/527258545.db2.gz SNIYWZZZJOCLRC-NRFANRHFSA-N 0 0 434.483 5.613 10 0 IKAERN O=C(Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1)c1sc2ccccc2c1Cl ZINC000012572456 527329279 /nfs/dbraw/zinc/32/92/79/527329279.db2.gz QTLUCYYOQYDWKK-UHFFFAOYSA-N 0 0 441.339 6.713 10 0 IKAERN O=C(Nc1cccc(Cl)c1)N1Cc2ccccc2[C@H](N2CCOCC2)c2ccccc21 ZINC000020864242 527342157 /nfs/dbraw/zinc/34/21/57/527342157.db2.gz PKYOQOZUSRZXRC-DEOSSOPVSA-N 0 0 433.939 5.314 10 0 IKAERN O=c1c2cccnc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccccc1 ZINC000020356176 527468123 /nfs/dbraw/zinc/46/81/23/527468123.db2.gz IQLUIVKAZCREGN-UHFFFAOYSA-N 0 0 427.451 5.151 10 0 IKAERN FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1cccnc1)C[C@@H]1CC=CCC1 ZINC000020479286 527679403 /nfs/dbraw/zinc/67/94/03/527679403.db2.gz MLWSZDPRGOKKFW-OAHLLOKOSA-N 0 0 439.934 6.309 10 0 IKAERN FC(F)(F)c1ccc(NC(=S)N(Cc2ccco2)Cc2ccccn2)cc1Cl ZINC000020534300 527683885 /nfs/dbraw/zinc/68/38/85/527683885.db2.gz KGQOHERBMZMYSW-UHFFFAOYSA-N 0 0 425.863 5.746 10 0 IKAERN FC(F)(F)c1ccc2nnc(-c3cc(OCc4ccccc4)ccc3Br)n2c1 ZINC000020522783 527684198 /nfs/dbraw/zinc/68/41/98/527684198.db2.gz ZUIFINUBUBBYTM-UHFFFAOYSA-N 0 0 448.242 5.757 10 0 IKAERN CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000256430531 574422413 /nfs/dbraw/zinc/42/24/13/574422413.db2.gz HMMVBUVVQLUGQA-SVXVZSMXSA-N 0 0 428.701 7.492 10 0 endogenous,in-man IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC4 ZINC000256507448 574422696 /nfs/dbraw/zinc/42/26/96/574422696.db2.gz MCSMMGJCXCBSKD-WWODQVDGSA-N 0 0 426.729 8.313 10 0 endogenous,in-man IKAERN Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)nn1Cc1c(Cl)cccc1Cl ZINC000001324176 555689982 /nfs/dbraw/zinc/68/99/82/555689982.db2.gz SHQXBCQUPBTQEN-UHFFFAOYSA-N 0 0 428.241 5.818 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 ZINC000001925039 555725120 /nfs/dbraw/zinc/72/51/20/555725120.db2.gz XIYBJSXZJKERHC-KPKJPENVSA-N 0 0 442.342 6.541 10 0 IKAERN Cc1cccc(NC(=O)c2ccc(C)nc2C2CCN(C(=O)c3c(F)cccc3F)CC2)c1 ZINC000034728940 555869080 /nfs/dbraw/zinc/86/90/80/555869080.db2.gz ULBVCHUXSHEIGH-UHFFFAOYSA-N 0 0 449.501 5.249 10 0 IKAERN COc1ccccc1C(=O)Nc1ccc(N2CCCN([C@H](C)c3ccccc3)C2=O)cc1 ZINC000034734156 555878702 /nfs/dbraw/zinc/87/87/02/555878702.db2.gz JYXCSFMSPPFYTG-LJQANCHMSA-N 0 0 429.520 5.341 10 0 IKAERN Cc1cc(C)cc(CN2CCCN(c3ccc(NC(=O)COc4ccccc4)cc3)C2=O)c1 ZINC000034734818 555880594 /nfs/dbraw/zinc/88/05/94/555880594.db2.gz CGKVDXMLGQAOIT-UHFFFAOYSA-N 0 0 443.547 5.153 10 0 IKAERN CCc1ccccc1NC(=O)NCC1CCN(c2nc(Cc3ccc(C)cc3)ns2)CC1 ZINC000034746490 555897535 /nfs/dbraw/zinc/89/75/35/555897535.db2.gz HUIIPKPVSCYEBR-UHFFFAOYSA-N 0 0 449.624 5.038 10 0 IKAERN COc1ccc(-c2cc(CN(Cc3ccco3)C(=O)Nc3ccc(F)c(F)c3)no2)cc1 ZINC000034922362 555932630 /nfs/dbraw/zinc/93/26/30/555932630.db2.gz HOVFEOMZJDMHTL-UHFFFAOYSA-N 0 0 439.418 5.456 10 0 IKAERN Cc1cccc(NC(=O)c2c3c(sc2NC(=O)C(C)(C)C)C[C@H](C(C)(C)C)CC3)c1 ZINC000006034801 556072958 /nfs/dbraw/zinc/07/29/58/556072958.db2.gz IGPVVWLUDJDHGM-MRXNPFEDSA-N 0 0 426.626 6.444 10 0 IKAERN COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)CCC4CCCC4)cc3)n2)cc1 ZINC000009573325 556136599 /nfs/dbraw/zinc/13/65/99/556136599.db2.gz TZMTWQFLTPSLOP-UHFFFAOYSA-N 0 0 445.567 6.190 10 0 IKAERN O=C1c2ccccc2-c2ccc(-c3[nH]c(-c4cccc5ccccc54)nc3-c3ccccc3)cc21 ZINC000008408100 556166751 /nfs/dbraw/zinc/16/67/51/556166751.db2.gz RIBXMXJLDZPESS-UHFFFAOYSA-N 0 0 448.525 7.775 10 0 IKAERN Cn1c(-c2ccc(C3CCCCC3)cc2)cs/c1=N\c1ccc(Oc2ccccc2)cc1 ZINC000008425714 556168640 /nfs/dbraw/zinc/16/86/40/556168640.db2.gz DSKAGZMBVFSVGF-ZIADKAODSA-N 0 0 440.612 7.826 10 0 IKAERN COc1ccc(-c2cs/c(=N/c3ccccc3)n2CCc2c[nH]c3cc(F)ccc23)cc1 ZINC000008771418 556213618 /nfs/dbraw/zinc/21/36/18/556213618.db2.gz CZQSIYCXGVGQBA-PBBVDAKRSA-N 0 0 443.547 6.321 10 0 IKAERN CCOC(=O)c1ccc(N[C@H](CC(=O)c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000009236471 556263816 /nfs/dbraw/zinc/26/38/16/556263816.db2.gz ZWDWPFSKNPLYHP-HSZRJFAPSA-N 0 0 437.923 5.952 10 0 IKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013720385 556289276 /nfs/dbraw/zinc/28/92/76/556289276.db2.gz YFGMXSVGWRUTGL-UHFFFAOYSA-N 0 0 446.772 5.980 10 0 IKAERN O=C([O-])c1ccc(C[NH2+]Cc2ccc(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475229 556335761 /nfs/dbraw/zinc/33/57/61/556335761.db2.gz GWDYZWZGMYUOAP-UHFFFAOYSA-N 0 0 426.310 5.016 10 0 IKAERN COc1cc(Br)cc(CNCc2ccccc2Cl)c1OCc1ccccc1 ZINC000010474095 556335954 /nfs/dbraw/zinc/33/59/54/556335954.db2.gz PUJIAUYTEGNEKX-UHFFFAOYSA-N 0 0 446.772 5.980 10 0 IKAERN Cc1cc2cc(C(=O)N3CCC[C@H](C(=O)Nc4ccc(-c5ccco5)cc4)C3)ccc2o1 ZINC000011774207 556350663 /nfs/dbraw/zinc/35/06/63/556350663.db2.gz ICLOOEVLGWIMSW-FQEVSTJZSA-N 0 0 428.488 5.492 10 0 IKAERN COc1cccc([C@@H]2CCN(Cc3cc4c(c(OC)c3)OCO4)c3ccccc3S2)c1 ZINC000011787204 556353758 /nfs/dbraw/zinc/35/37/58/556353758.db2.gz TXPBSVKITWYJGM-QHCPKHFHSA-N 0 0 435.545 5.676 10 0 IKAERN Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 ZINC000014092682 556365806 /nfs/dbraw/zinc/36/58/06/556365806.db2.gz TWOZFXGKBMRWFY-NRFANRHFSA-N 0 0 433.533 5.457 10 0 IKAERN Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@H]3CCCO3)C(=O)c3ccco3)cc2c1 ZINC000012079552 556398339 /nfs/dbraw/zinc/39/83/39/556398339.db2.gz QKGXFTPFHDHMTF-HSZRJFAPSA-N 0 0 440.543 5.933 10 0 IKAERN CC[C@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)CC(C)(C)C ZINC000004346369 556408330 /nfs/dbraw/zinc/40/83/30/556408330.db2.gz VBZDHZJTDWBQHV-SFHVURJKSA-N 0 0 432.605 5.479 10 0 IKAERN CCC(CC)C(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C[C@H]1CCCO1 ZINC000014887511 556455845 /nfs/dbraw/zinc/45/58/45/556455845.db2.gz LEYLCLBLCSPZGD-JOCHJYFZSA-N 0 0 436.621 6.216 10 0 IKAERN COc1cc([C@@H]2CCN(Cc3sccc3C)c3ccccc3S2)cc(OC)c1OC ZINC000015006762 556481882 /nfs/dbraw/zinc/48/18/82/556481882.db2.gz YXKCQFVWABWMMT-NRFANRHFSA-N 0 0 441.618 6.326 10 0 IKAERN Cc1ccc(-c2ccc(SCc3ccc(C(=O)N[C@@H](C)c4ccccc4)o3)nn2)cc1 ZINC000033941834 556746136 /nfs/dbraw/zinc/74/61/36/556746136.db2.gz VQZITQQWFUGJOX-SFHVURJKSA-N 0 0 429.545 5.828 10 0 IKAERN COc1ccc(CN(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000019640309 556837115 /nfs/dbraw/zinc/83/71/15/556837115.db2.gz YIJXTYLXKGJCMG-UHFFFAOYSA-N 0 0 444.453 5.957 10 0 IKAERN CCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1OCC ZINC000019648099 556841064 /nfs/dbraw/zinc/84/10/64/556841064.db2.gz UVVPAFIVFAHNPW-UHFFFAOYSA-N 0 0 448.632 5.603 10 0 IKAERN CC(C)C[N@H+](Cc1cccs1)Cc1cc(=O)n2[n-]c(-c3cccc(Cl)c3)cc2n1 ZINC000033126280 556866955 /nfs/dbraw/zinc/86/69/55/556866955.db2.gz ALXMBYPVSIGPRB-UHFFFAOYSA-N 0 0 426.973 5.063 10 0 IKAERN CC(=O)c1ccc(NC(=O)N2CCOc3ccc(COCc4cccc(F)c4)cc3C2)cc1 ZINC000033170849 556886594 /nfs/dbraw/zinc/88/65/94/556886594.db2.gz XJJPXRRZNKTDDY-UHFFFAOYSA-N 0 0 448.494 5.172 10 0 IKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](/C(C)=C\CCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000077286599 556998489 /nfs/dbraw/zinc/99/84/89/556998489.db2.gz ZIGPUMCZEUYNPF-QIONHRLZSA-N 0 0 426.685 7.880 10 0 in-vitro IKAERN Cc1ncc([C@@H]2CC=C(C)[C@@H](c3ccccc3)N2C(=O)c2ccccc2)cc1-c1ccccc1 ZINC000020295342 557006229 /nfs/dbraw/zinc/00/62/29/557006229.db2.gz ZLYZIICHBNDFKN-KYJUHHDHSA-N 0 0 444.578 7.332 10 0 IKAERN CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)Nc2ccc(F)c(Cl)c2)c1C ZINC000020356143 557010314 /nfs/dbraw/zinc/01/03/14/557010314.db2.gz RLDKXGKRZRBTCZ-UHFFFAOYSA-N 0 0 442.918 5.770 10 0 IKAERN COc1ccc(CN(Cc2ccc(C)cc2)C(=S)NC2CCCCCC2)c(OC)c1 ZINC000020367056 557011863 /nfs/dbraw/zinc/01/18/63/557011863.db2.gz NZIVCMGGWFINLM-UHFFFAOYSA-N 0 0 426.626 5.612 10 0 IKAERN Cc1ccc(-c2ccc(SCc3ccc(C(=O)N[C@H](C)c4ccccc4)o3)nn2)cc1 ZINC000000737853 557165691 /nfs/dbraw/zinc/16/56/91/557165691.db2.gz VQZITQQWFUGJOX-GOSISDBHSA-N 0 0 429.545 5.828 10 0 IKAERN CN1C(=O)C=C[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Nc4ccccc4Cl)[C@]3(C)CC[C@@H]12 ZINC000098052551 557232506 /nfs/dbraw/zinc/23/25/06/557232506.db2.gz CTVXDPDUOKQBKZ-SBUOIBALSA-N 0 0 441.015 5.534 10 0 in-vitro IKAERN C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO ZINC000034192003 557285150 /nfs/dbraw/zinc/28/51/50/557285150.db2.gz QWFPQDGDUOGOJF-SPFFTVLFSA-N 0 0 438.696 7.436 10 0 biogenic IKAERN OCCCn1c(-c2ccc(OC(F)F)cc2)cs/c1=N/c1ccc(OC(F)F)cc1 ZINC000102632434 557304366 /nfs/dbraw/zinc/30/43/66/557304366.db2.gz DVFNHLONRJXTPG-LKUDQCMESA-N 0 0 442.434 5.034 10 0 IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000299817457 557320486 /nfs/dbraw/zinc/32/04/86/557320486.db2.gz DICCPNLDOZNSML-PTPYBPDZSA-N 0 0 426.729 8.335 10 0 biogenic IKAERN CO[C@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000044608428 557350210 /nfs/dbraw/zinc/35/02/10/557350210.db2.gz QTDLREJYMFIJBR-RPWCWYIISA-N 0 0 448.559 5.134 10 0 in-vitro IKAERN O=C(CCc1ccccc1)Nc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)n2)cc1 ZINC000023453760 557361857 /nfs/dbraw/zinc/36/18/57/557361857.db2.gz ZDTNWSRYDLFWPN-UHFFFAOYSA-N 0 0 436.511 5.758 10 0 IKAERN COCCN(CCOC)c1nc(-c2ccc(Oc3ccccc3)cc2)nc2ccccc21 ZINC000023457109 557362844 /nfs/dbraw/zinc/36/28/44/557362844.db2.gz ZREYNGNFLSHVTP-UHFFFAOYSA-N 0 0 429.520 5.188 10 0 IKAERN Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)CC(C)(C)C)C2CC2)s1 ZINC000004910447 557403497 /nfs/dbraw/zinc/40/34/97/557403497.db2.gz FEAYOSXLUIQTDV-UHFFFAOYSA-N 0 0 430.589 5.152 10 0 IKAERN CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000005158746 560200988 /nfs/dbraw/zinc/20/09/88/560200988.db2.gz NLHQJXWYMZLQJY-YSOPCNKUSA-N 0 0 444.744 7.530 10 0 biogenic,in-vivo IKAERN CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008552342 560209503 /nfs/dbraw/zinc/20/95/03/560209503.db2.gz DMGVMSPIKNEWJI-RFDFSINESA-N 0 0 430.673 5.352 10 0 in-vitro IKAERN Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1 ZINC000001033024 562920126 /nfs/dbraw/zinc/92/01/26/562920126.db2.gz FBPXLHRHDPRVOH-UHFFFAOYSA-N 0 0 438.911 6.507 10 0 IKAERN COc1cccc(CSc2nnc(Cc3csc(Nc4cccc(Cl)c4)n3)o2)c1 ZINC000001372365 562921440 /nfs/dbraw/zinc/92/14/40/562921440.db2.gz SNRVRVYFVJRCQM-UHFFFAOYSA-N 0 0 444.969 5.815 10 0 IKAERN COc1ccc(C(=O)COC(=O)C=C(C)C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1 ZINC000003791229 562938059 /nfs/dbraw/zinc/93/80/59/562938059.db2.gz YDBCQZCJDPGBBE-BVYOMHTDSA-N 0 0 448.603 6.953 10 0 in-man IKAERN C[C@@H](OC(=O)CCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C ZINC000004217229 562942782 /nfs/dbraw/zinc/94/27/82/562942782.db2.gz LHPBUFXEIOLURH-GQZONRFDSA-N 0 0 434.620 6.309 10 0 in-man IKAERN CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000005762328 562944620 /nfs/dbraw/zinc/94/46/20/562944620.db2.gz QMUXVPRGNJLGRT-PNTWTTAKSA-N 0 0 426.729 8.169 10 0 in-vitro IKAERN CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000005762506 562944642 /nfs/dbraw/zinc/94/46/42/562944642.db2.gz ZEGUWBQDYDXBNS-CHAFTWNYSA-N 0 0 442.728 7.140 10 0 biogenic,in-vitro IKAERN O=C(Nc1ccc(I)cc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000026395021 563031752 /nfs/dbraw/zinc/03/17/52/563031752.db2.gz MIWUOXSDNYRMJC-UHFFFAOYSA-N 0 0 442.300 5.526 10 0 IKAERN CCCCCOc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1OC ZINC000033891520 563084944 /nfs/dbraw/zinc/08/49/44/563084944.db2.gz GITYMWPYBZHMPA-UHFFFAOYSA-N 0 0 431.540 5.122 10 0 IKAERN C[C@@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 ZINC000036351865 563093386 /nfs/dbraw/zinc/09/33/86/563093386.db2.gz KMKPVJDUSNIAQE-MRXNPFEDSA-N 0 0 427.470 5.671 10 0 IKAERN CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nc2c(Cl)cc(Cl)cn12 ZINC000040380588 563099692 /nfs/dbraw/zinc/09/96/92/563099692.db2.gz UHHAJQVIKPJWKL-UHFFFAOYSA-N 0 0 434.367 5.508 10 0 IKAERN COc1cc2nccc(Oc3ccc4c(c3)n(C)nc4NCc3ccccc3)c2cc1OC ZINC000040394208 563100374 /nfs/dbraw/zinc/10/03/74/563100374.db2.gz DMPMZNSWHVQAAY-UHFFFAOYSA-N 0 0 440.503 5.543 10 0 IKAERN COc1ccc([C@@H]2C[C@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1 ZINC000040420450 563102128 /nfs/dbraw/zinc/10/21/28/563102128.db2.gz HXYXHOWEKCGYDL-SKDZVZGDSA-N 0 0 442.531 5.413 10 0 IKAERN FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1 ZINC000049067241 563137348 /nfs/dbraw/zinc/13/73/48/563137348.db2.gz ZDSWMSRFTNIEJV-UHFFFAOYSA-N 0 0 435.331 5.868 10 0 IKAERN COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc43)cc2)c1 ZINC000084617297 563174433 /nfs/dbraw/zinc/17/44/33/563174433.db2.gz CVPNKMCBEZFRKU-UHFFFAOYSA-N 0 0 446.463 5.092 10 0 IKAERN CCOC(=O)C1CCC(CNC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)CC1 ZINC000033169260 568615059 /nfs/dbraw/zinc/61/50/59/568615059.db2.gz KZFMKYOLFXJROQ-UHFFFAOYSA-N 0 0 437.565 5.454 10 0 IKAERN COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(O)c-2c(=O)c1CC=C(C)C ZINC000014727556 568905204 /nfs/dbraw/zinc/90/52/04/568905204.db2.gz AAXZLRPBJQFZQA-UHFFFAOYSA-N 0 0 436.504 5.603 10 0 IKAERN CC1CCN(c2nn3c(nc(-c4ccccc4)c3NC(=O)/C=C/c3ccccc3)s2)CC1 ZINC000064758055 568952248 /nfs/dbraw/zinc/95/22/48/568952248.db2.gz XFBFADQYYWMQAB-OUKQBFOZSA-N 0 0 443.576 5.346 10 0 IKAERN CC1(C)CN(C(=O)Nc2ccccc2)[C@]2(S1)c1ccccc1N(Cc1ccccc1)C2=O ZINC000036151843 568963295 /nfs/dbraw/zinc/96/32/95/568963295.db2.gz GPRMRUMNNSLVHM-SANMLTNESA-N 0 0 443.572 5.446 10 0 IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000013380611 569155445 /nfs/dbraw/zinc/15/54/45/569155445.db2.gz DICCPNLDOZNSML-NNCHRPMASA-N 0 0 426.729 8.335 10 0 biogenic IKAERN CSc1cccc(NC2=N[C@@H]3[C@@H](C=N2)C=C(c2c(Cl)cccc2Cl)C(=O)N3C)c1 ZINC000213383070 569170937 /nfs/dbraw/zinc/17/09/37/569170937.db2.gz XBJVUZASONIJRS-BLVKFPJESA-N 0 0 445.375 5.066 10 0 IKAERN Cc1ccc([C@@]2(c3ccccc3)OC(=O)[C@@](c3ccccc3)(c3ccc(C)cc3)OC2=O)cc1 ZINC000015922487 569256833 /nfs/dbraw/zinc/25/68/33/569256833.db2.gz XAYQJABWEYSQQL-LOYHVIPDSA-N 0 0 448.518 5.591 10 0 IKAERN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000048523943 569257999 /nfs/dbraw/zinc/25/79/99/569257999.db2.gz SWVUTCGLHLKLGO-JOCHJYFZSA-N 0 0 438.524 5.075 10 0 IKAERN CC1=C(C#N)[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048544501 569258068 /nfs/dbraw/zinc/25/80/68/569258068.db2.gz JRSJKVWTAVWTST-OAQYLSRUSA-N 0 0 427.331 6.381 10 0 IKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccs2)s1 ZINC000048544576 569258086 /nfs/dbraw/zinc/25/80/86/569258086.db2.gz LXMFCJQZMAVVPR-UHFFFAOYSA-N 0 0 437.630 6.450 10 0 IKAERN Cc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c(C)c1 ZINC000048544764 569258109 /nfs/dbraw/zinc/25/81/09/569258109.db2.gz NXFHYZMUXZROLZ-RIYZIHGNSA-N 0 0 436.349 6.297 10 0 IKAERN CC1=C(C#N)[C@@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048534269 569258119 /nfs/dbraw/zinc/25/81/19/569258119.db2.gz COXBXGIWPOOFJB-NRFANRHFSA-N 0 0 427.331 6.381 10 0 IKAERN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1Cl ZINC000048545315 569258121 /nfs/dbraw/zinc/25/81/21/569258121.db2.gz DGUWJUSJJDNYHY-LFYBBSHMSA-N 0 0 432.734 6.878 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1cccc(Br)c1 ZINC000048534450 569258126 /nfs/dbraw/zinc/25/81/26/569258126.db2.gz GSJWZLDFWLZMAU-RMKNXTFCSA-N 0 0 447.672 5.923 10 0 IKAERN CC1=C(C#N)[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048534464 569258127 /nfs/dbraw/zinc/25/81/27/569258127.db2.gz ZCDZXDVNMHEVDK-NRFANRHFSA-N 0 0 437.883 5.636 10 0 IKAERN COc1cccc(/C=C/C(=O)NC2CCCC2)c1OCc1ccc(Br)cc1 ZINC000048545359 569258183 /nfs/dbraw/zinc/25/81/83/569258183.db2.gz ODRUFJYDALFAIL-SDNWHVSQSA-N 0 0 430.342 5.109 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2)c1OCc1ccc(Br)cc1 ZINC000048545339 569258198 /nfs/dbraw/zinc/25/81/98/569258198.db2.gz LVECIVHIQQYZPJ-NTCAYCPXSA-N 0 0 438.321 5.689 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2ccccc2Cl)ccc1OCc1ccccc1Cl ZINC000048545942 569258201 /nfs/dbraw/zinc/25/82/01/569258201.db2.gz NHLXBGGILMFLQD-ACCUITESSA-N 0 0 428.315 6.233 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2C)ccc1OCc1ccc(F)cc1 ZINC000048545997 569258237 /nfs/dbraw/zinc/25/82/37/569258237.db2.gz OEBZERODLBRDGY-KPKJPENVSA-N 0 0 425.887 6.027 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)c1OCc1ccc(Cl)cc1 ZINC000048545531 569258241 /nfs/dbraw/zinc/25/82/41/569258241.db2.gz WBZRKWARLNKPRN-JLHYYAGUSA-N 0 0 435.951 6.505 10 0 IKAERN C[C@@H]1[C@H](O)CC[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000248341981 569270974 /nfs/dbraw/zinc/27/09/74/569270974.db2.gz XCDQFROEGGNAER-QCLGGNFVSA-N 0 0 428.745 8.249 10 0 IKAERN C[C@@H]1[C@H](O)CC[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@@H]3CC[C@]12C ZINC000248341980 569271055 /nfs/dbraw/zinc/27/10/55/569271055.db2.gz XCDQFROEGGNAER-BDNYTYLYSA-N 0 0 428.745 8.249 10 0 IKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OCCO)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253609318 569273360 /nfs/dbraw/zinc/27/33/60/569273360.db2.gz NPYXBHZQVNRAOF-KHCXJNNSSA-N 0 0 430.717 7.405 10 0 IKAERN CCc1ccc(CN2CCOc3c(cc(-c4cccc(OC)c4OC)cc3OC)C2)cc1 ZINC000055037001 569275066 /nfs/dbraw/zinc/27/50/66/569275066.db2.gz DLTKXLUXEPCAEW-UHFFFAOYSA-N 0 0 433.548 5.336 10 0 IKAERN COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccccc2Cl)C3)c1OC ZINC000055052937 569282198 /nfs/dbraw/zinc/28/21/98/569282198.db2.gz UBZZNQCRXJSFMH-UHFFFAOYSA-N 0 0 439.939 5.427 10 0 IKAERN CCc1nn(Cc2nc(-c3ccc(Cl)cc3)oc2C)c(=O)c2cc3cc(C)ccc3n21 ZINC000008911906 569292316 /nfs/dbraw/zinc/29/23/16/569292316.db2.gz AFSCMYISNYKQOB-UHFFFAOYSA-N 0 0 432.911 5.185 10 0 IKAERN CC(=O)Oc1cc(C)c2c(c1)C=C[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000065739683 569296867 /nfs/dbraw/zinc/29/68/67/569296867.db2.gz WHHIGFSXBHABAW-VDWGHMIBSA-N 0 0 442.684 8.524 10 0 in-vitro IKAERN C[C@H](C(=O)Nc1c(F)c(F)cc(F)c1F)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000013369250 569314864 /nfs/dbraw/zinc/31/48/64/569314864.db2.gz DLODMMMDJPVFBZ-LLVKDONJSA-N 0 0 447.819 6.113 10 0 IKAERN CC[C@H](Sc1nc2ccccc2c(NCCc2ccccc2)n1)C(=O)NCc1ccco1 ZINC000002941507 569426638 /nfs/dbraw/zinc/42/66/38/569426638.db2.gz CTXZRTFZIRVRLO-QFIPXVFZSA-N 0 0 446.576 5.065 10 0 IKAERN O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Nc2ncc(-c3cccc(F)c3)cn2)cc1 ZINC000033126430 569584598 /nfs/dbraw/zinc/58/45/98/569584598.db2.gz ZGLBGCHAUCBMMN-UHFFFAOYSA-N 0 0 442.450 5.050 10 0 IKAERN Clc1cccc([C@@H](c2ccccc2)N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1 ZINC000020177750 569587096 /nfs/dbraw/zinc/58/70/96/569587096.db2.gz HVNJALQCBIMDAN-RUZDIDTESA-N 0 0 444.966 5.297 10 0 IKAERN COc1cc(OC)cc([C@H](CC(=O)Nc2ccc(F)cc2)c2cnc3n2CCC[C@H]3C)c1 ZINC000034921163 569587709 /nfs/dbraw/zinc/58/77/09/569587709.db2.gz LEUGEBOEYQLDHK-ZHRRBRCNSA-N 0 0 437.515 5.097 10 0 IKAERN COc1cc(OC)cc([C@@H](CC(=O)Nc2ccc(F)cc2)c2cnc3n2CCC[C@H]3C)c1 ZINC000034921168 569587711 /nfs/dbraw/zinc/58/77/11/569587711.db2.gz LEUGEBOEYQLDHK-OPAMFIHVSA-N 0 0 437.515 5.097 10 0 IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4 ZINC000256507439 571858339 /nfs/dbraw/zinc/85/83/39/571858339.db2.gz MCSMMGJCXCBSKD-HJNBUTKPSA-N 0 0 426.729 8.313 10 0 endogenous,in-man IKAERN CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O ZINC000072140978 290705321 /nfs/dbraw/zinc/70/53/21/290705321.db2.gz GQVCGTRDXSDAHC-KNXFMRPFSA-N 0 0 444.700 6.151 10 0 biogenic,in-vitro IKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C ZINC000034073801 291396233 /nfs/dbraw/zinc/39/62/33/291396233.db2.gz CIDHBCQEXDUWEB-HJSIMFEZSA-N 0 0 426.729 9.266 10 0 biogenic,in-vitro IKAERN CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O ZINC000005765422 291399643 /nfs/dbraw/zinc/39/96/43/291399643.db2.gz FMUNNDDBCLRMSL-PIGMOXAFSA-N 0 0 442.728 7.140 10 0 biogenic,in-vitro IKAERN CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CO)CC[C@]3(C)CC[C@]21C ZINC000005765379 291397327 /nfs/dbraw/zinc/39/73/27/291397327.db2.gz LZJSBKQYABASHG-OQYAAAAFSA-N 0 0 440.712 7.350 10 0 biogenic IKAERN CC1=CC(C)(C)N(O)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 ZINC000009183443 132225337 /nfs/dbraw/zinc/22/53/37/132225337.db2.gz FAOUVPWKTVZDQU-UHFFFAOYSA-N 0 0 431.579 7.460 10 0 IKAERN O=C(Nc1ccc2nc(N3CCCCC3)c(-c3cccs3)nc2c1)c1ccc(F)cc1 ZINC000090558130 132225656 /nfs/dbraw/zinc/22/56/56/132225656.db2.gz JPQVHLKUYJIZGY-UHFFFAOYSA-N 0 0 432.524 5.740 10 0 IKAERN O=C(N[C@@H]1CCCc2ccccc21)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2 ZINC000003042092 132260879 /nfs/dbraw/zinc/26/08/79/132260879.db2.gz AVCSIPJAYHXGGF-JOCHJYFZSA-N 0 0 446.547 5.272 10 0 IKAERN Cc1ccccc1CN1c2ccccc2S[C@H]([C@H](C)C(=O)NCc2ccc(F)cc2)C1=O ZINC000008877977 132296932 /nfs/dbraw/zinc/29/69/32/132296932.db2.gz NZPAQPLGMRDABY-MHECFPHRSA-N 0 0 448.563 5.094 10 0 IKAERN C[C@H]1[C@H](NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)CS3)CCC[C@@H]1C ZINC000009673033 132325306 /nfs/dbraw/zinc/32/53/06/132325306.db2.gz KOZCXMOBTLICCN-RZQQEMMASA-N 0 0 443.012 5.533 10 0 IKAERN CC(C)(C)[C@H]1CCC(=O)[C@@H]([C@]2(O)c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)C1 ZINC000012364946 518971043 /nfs/dbraw/zinc/97/10/43/518971043.db2.gz KWLHNLSVNFCTMO-APJQNUAFSA-N 0 0 425.956 5.106 10 0 IKAERN CC(=O)Nc1ccc(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cnn(C(C)C)c2)s1 ZINC000020776549 519716548 /nfs/dbraw/zinc/71/65/48/519716548.db2.gz RZJKVFPPXHOHQH-DEOSSOPVSA-N 0 0 433.581 5.113 10 0 IKAERN CC(C)OC(=O)c1c(NC(=O)/C=C\c2ccc(C(C)C)cc2)sc2c1CC[C@@H](C)C2 ZINC000033546833 519752064 /nfs/dbraw/zinc/75/20/64/519752064.db2.gz LNZKKRIMLFITCE-HOFZKYPUSA-N 0 0 425.594 6.213 10 0 IKAERN CC(=O)Oc1ccc(-c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)c2)cc1 ZINC000034858013 519758684 /nfs/dbraw/zinc/75/86/84/519758684.db2.gz VSCGGSZFSPVOCD-UHFFFAOYSA-N 0 0 433.813 6.203 10 0 IKAERN CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000012471323 519762848 /nfs/dbraw/zinc/76/28/48/519762848.db2.gz AXQUJRMYFZQVHW-UHFFFAOYSA-N 0 0 442.481 5.978 10 0 IKAERN CC1(C)CCC/C(=C\c2ccc(Br)cc2)[C@]1(O)Cn1cnc2ccccc21 ZINC000020568393 520305468 /nfs/dbraw/zinc/30/54/68/520305468.db2.gz KYIHALDCMDCIIK-NLMIPJBGSA-N 0 0 425.370 5.824 10 0 IKAERN CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 ZINC000040894975 520413426 /nfs/dbraw/zinc/41/34/26/520413426.db2.gz GGGUGZHBAOMSFJ-VONAQYPGSA-N 0 0 426.729 8.169 10 0 biogenic IKAERN CC1(C)[C@@H]2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@@H]1O ZINC000040939324 520639525 /nfs/dbraw/zinc/63/95/25/520639525.db2.gz ZTFHGNGMNAIRAI-QWNCWLTKSA-N 0 0 442.728 7.285 10 0 biogenic,in-vitro IKAERN CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CC1 ZINC000012338218 521543337 /nfs/dbraw/zinc/54/33/37/521543337.db2.gz YQLBEGHCIZPFDV-UHFFFAOYSA-N 0 0 442.538 5.667 10 0 IKAERN CCCN(CCC)C(=O)c1csc(CN2C(=O)COc3ccc(C(C)(C)CC)cc32)n1 ZINC000035829601 521643418 /nfs/dbraw/zinc/64/34/18/521643418.db2.gz DPEVAKYPARAIGD-UHFFFAOYSA-N 0 0 443.613 5.019 10 0 IKAERN COc1cc(CN(C(=O)c2ccc(C)s2)C2CCCC2)ccc1OC[C@@H]1CCCCO1 ZINC000012161256 522341149 /nfs/dbraw/zinc/34/11/49/522341149.db2.gz ONFHMRPSSIGSKV-NRFANRHFSA-N 0 0 443.609 5.598 10 0 IKAERN COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C\c2ccc(C(C)C)cc2)ccc1O ZINC000229062630 522933221 /nfs/dbraw/zinc/93/32/21/522933221.db2.gz HORBLPIYENOYJM-OWEGEGSISA-N 0 0 449.591 5.432 10 0 IKAERN CC[C@H]1Oc2ccc(NC(=O)C3CCCC3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035882701 523419828 /nfs/dbraw/zinc/41/98/28/523419828.db2.gz UHHXCYAOEZUHHA-DNQXCXABSA-N 0 0 432.564 5.393 10 0 IKAERN CN(Cc1ccco1)C(=O)c1csc(-c2ccc(OCc3ccc(F)cc3F)cc2)n1 ZINC000034717207 523436383 /nfs/dbraw/zinc/43/63/83/523436383.db2.gz GFHZBPVWAPPNTP-UHFFFAOYSA-N 0 0 440.471 5.533 10 0 IKAERN CC[C@@H]1Oc2ccc(NC(=O)C3CCCC3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035882704 523607177 /nfs/dbraw/zinc/60/71/77/523607177.db2.gz UHHXCYAOEZUHHA-RPWUZVMVSA-N 0 0 432.564 5.393 10 0 IKAERN CC[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2cc(F)cc(F)c2)C1=O ZINC000035909479 523607363 /nfs/dbraw/zinc/60/73/63/523607363.db2.gz JOMBBQZWVRCCGX-FQEVSTJZSA-N 0 0 430.495 5.039 10 0 IKAERN CCn1nc(C)c(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2ccc(F)c(OC)c2)c1C ZINC000020777766 523643425 /nfs/dbraw/zinc/64/34/25/523643425.db2.gz NJDIJLHVGRJXHQ-SANMLTNESA-N 0 0 432.543 5.297 10 0 IKAERN Cc1cccc(-n2nc3nc(NCc4ccco4)nc(-c4ccc(Cl)cc4)c3c2N)c1 ZINC000035925718 524146277 /nfs/dbraw/zinc/14/62/77/524146277.db2.gz VBROWZUAFTYKBI-UHFFFAOYSA-N 0 0 430.899 5.232 10 0 IKAERN Cc1cc(C(=O)Nc2ccc(C3CCCCC3)cc2)n(Cc2cccc(C(F)(F)F)c2)n1 ZINC000012370045 524166407 /nfs/dbraw/zinc/16/64/07/524166407.db2.gz USTYUROOJSTEPO-UHFFFAOYSA-N 0 0 441.497 6.559 10 0 IKAERN COc1ccc(Cc2sc(NC(=O)c3ccc(COc4ccccc4)o3)nc2C)cc1 ZINC000036639915 524172558 /nfs/dbraw/zinc/17/25/58/524172558.db2.gz VIPBYKGFYKTHJA-UHFFFAOYSA-N 0 0 434.517 5.475 10 0 IKAERN COc1ccc(Cc2sc(NC(=O)CCc3ccc(-c4ccccc4)o3)nc2C)cc1 ZINC000036639802 524174163 /nfs/dbraw/zinc/17/41/63/524174163.db2.gz YBDYEHUVEFTFQD-UHFFFAOYSA-N 0 0 432.545 5.882 10 0 IKAERN C[C@@H]1CCC[C@H](C)N1Cc1nn2c(nc3c(c2C(F)(F)F)CCc2ccccc2-3)c1Cl ZINC000020569844 524363453 /nfs/dbraw/zinc/36/34/53/524363453.db2.gz UAKGXOPXZFEHAN-OKILXGFUSA-N 0 0 448.920 5.930 10 0 IKAERN Cc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000020874618 524627718 /nfs/dbraw/zinc/62/77/18/524627718.db2.gz PABCVXCVHVGHLE-UHFFFAOYSA-N 0 0 440.337 5.325 10 0 IKAERN COc1ccccc1Oc1cc(-c2ccc(C(=O)Nc3cc(F)cc(F)c3)cc2)ncn1 ZINC000035526558 524694254 /nfs/dbraw/zinc/69/42/54/524694254.db2.gz ONIHDDQBCRZEMJ-UHFFFAOYSA-N 0 0 433.414 5.475 10 0 IKAERN Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091351726 524988808 /nfs/dbraw/zinc/98/88/08/524988808.db2.gz ZKQMBWWUQVIATA-YRNVUSSQSA-N 0 0 441.922 5.896 10 0 IKAERN Cc1ccccc1CN1c2ccccc2S[C@@H]([C@@H](C)C(=O)NCc2ccc(F)cc2)C1=O ZINC000020732621 525147575 /nfs/dbraw/zinc/14/75/75/525147575.db2.gz NZPAQPLGMRDABY-KOSHJBKYSA-N 0 0 448.563 5.094 10 0 IKAERN COc1cccc(C(=O)N(Cc2nccn2Cc2cccc(Cl)c2)C2CCCCC2)c1 ZINC000035973218 525794376 /nfs/dbraw/zinc/79/43/76/525794376.db2.gz NPBZOTVNNWBUJN-UHFFFAOYSA-N 0 0 437.971 5.569 10 0 IKAERN COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(c3cccc(Cl)c3)O2)c1 ZINC000020274131 525856561 /nfs/dbraw/zinc/85/65/61/525856561.db2.gz KAKWCKDLTPWIGF-UHFFFAOYSA-N 0 0 436.739 5.393 10 0 IKAERN Cc1ccc(/C=C2\N=C(SCC(=O)Nc3ccc(C)cc3C)N(CC(C)C)C2=O)s1 ZINC000035677964 525959180 /nfs/dbraw/zinc/95/91/80/525959180.db2.gz MTJGDOUMZXTWQW-JAIQZWGSSA-N 0 0 441.622 5.240 10 0 IKAERN O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccn1 ZINC000012307904 526717856 /nfs/dbraw/zinc/71/78/56/526717856.db2.gz DSYOJHTWURYRNV-MUUNZHRXSA-N 0 0 446.554 5.711 10 0 IKAERN O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 ZINC000012244411 526727595 /nfs/dbraw/zinc/72/75/95/526727595.db2.gz UNNDWWXRPUPFHY-UHFFFAOYSA-N 0 0 447.506 5.718 10 0 IKAERN Cc1oc(-c2ccc(C(=O)NCc3ccccn3)cc2)nc1CSc1ccc(C)cc1 ZINC000021873312 526729676 /nfs/dbraw/zinc/72/96/76/526729676.db2.gz SIUREILJTFJFCU-UHFFFAOYSA-N 0 0 429.545 5.576 10 0 IKAERN O=C(c1cscn1)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000012002673 526911698 /nfs/dbraw/zinc/91/16/98/526911698.db2.gz OWVBETKKGDUALV-HXUWFJFHSA-N 0 0 427.451 5.431 10 0 IKAERN Clc1cccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)sc3ccccc34)[nH]2)c1 ZINC000020530222 526971017 /nfs/dbraw/zinc/97/10/17/526971017.db2.gz CIRVMRFIZUWDGO-UHFFFAOYSA-N 0 0 436.967 8.432 10 0 IKAERN Cc1nc2cc(OCc3cc(C(=O)N4CCc5c(Cl)cccc5C4)no3)ccc2s1 ZINC000012112035 527131628 /nfs/dbraw/zinc/13/16/28/527131628.db2.gz DHGTZFJHZNXOPH-UHFFFAOYSA-N 0 0 439.924 5.024 10 0 IKAERN O=Cc1cc(Br)cc(Br)c1OCc1c(Cl)cccc1Cl ZINC000035669575 527144598 /nfs/dbraw/zinc/14/45/98/527144598.db2.gz BENLFCJUTIDSMQ-UHFFFAOYSA-N 0 0 438.930 5.910 10 0 IKAERN O=C(Nc1cccc(Cl)c1)N1Cc2ccccc2[C@@H](N2CCOCC2)c2ccccc21 ZINC000020864237 527342059 /nfs/dbraw/zinc/34/20/59/527342059.db2.gz PKYOQOZUSRZXRC-XMMPIXPASA-N 0 0 433.939 5.314 10 0 IKAERN O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000012572524 527343763 /nfs/dbraw/zinc/34/37/63/527343763.db2.gz AIOBBGDBIFMKPM-UHFFFAOYSA-N 0 0 440.930 6.363 10 0 IKAERN O=c1c2ccccc2nc(/C=C\c2ccc(Br)cc2)n1-c1ccccc1Cl ZINC000033424145 527465619 /nfs/dbraw/zinc/46/56/19/527465619.db2.gz HWCJOJFFPFUFII-KAMYIIQDSA-N 0 0 437.724 5.972 10 0 IKAERN Cc1nn(-c2ccc(F)cc2)c(Oc2cccc(C)c2)c1CCC(=O)NCc1ccncc1 ZINC000034672359 527527873 /nfs/dbraw/zinc/52/78/73/527527873.db2.gz XPOMMBPUFOSXCG-UHFFFAOYSA-N 0 0 444.510 5.065 10 0 IKAERN OCCCCn1c(-c2ccc(Cl)s2)cs/c1=N\c1cccc(C(F)(F)F)c1 ZINC000020436733 527539982 /nfs/dbraw/zinc/53/99/82/527539982.db2.gz RMFPINNZRSXFQD-QJOMJCCJSA-N 0 0 432.920 5.955 10 0 IKAERN O=C(/C=C\c1c(F)cccc1Cl)Nc1ccc(Br)cc1Br ZINC000035242190 527653999 /nfs/dbraw/zinc/65/39/99/527653999.db2.gz RBALQFOYIZGIKD-ALCCZGGFSA-N 0 0 433.502 5.656 10 0 IKAERN FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1ccccc1)Cc1ccccn1 ZINC000020522382 527679997 /nfs/dbraw/zinc/67/99/97/527679997.db2.gz FQIYKZGDYFRZRL-UHFFFAOYSA-N 0 0 435.902 6.153 10 0 IKAERN C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)CO ZINC000253590162 574421590 /nfs/dbraw/zinc/42/15/90/574421590.db2.gz QWFPQDGDUOGOJF-DONPUCQHSA-N 0 0 438.696 7.436 10 0 endogenous,in-man IKAERN CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O)C(C)C ZINC000256458901 574422619 /nfs/dbraw/zinc/42/26/19/574422619.db2.gz SXJVFYZNUGGHRG-DGPIWZHVSA-N 0 0 430.717 6.996 10 0 endogenous,in-man IKAERN CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O)C(C)C ZINC000256458904 574422625 /nfs/dbraw/zinc/42/26/25/574422625.db2.gz SXJVFYZNUGGHRG-VSSUSXPFSA-N 0 0 430.717 6.996 10 0 endogenous,in-man IKAERN CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000256430521 574422412 /nfs/dbraw/zinc/42/24/12/574422412.db2.gz HMMVBUVVQLUGQA-AMEITXDVSA-N 0 0 428.701 7.492 10 0 endogenous,in-man IKAERN COc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccc(C)cc2)c1 ZINC000000972508 555591812 /nfs/dbraw/zinc/59/18/12/555591812.db2.gz JFVWULKVZXNJHL-YZSQISJMSA-N 0 0 436.511 5.566 10 0 IKAERN CCOC(=O)N1CCc2cc(OC)c(OC)cc2C1=C(c1ccccc1)c1ccccc1 ZINC000001108128 555629897 /nfs/dbraw/zinc/62/98/97/555629897.db2.gz GTOVZUFZLOZCHK-UHFFFAOYSA-N 0 0 429.516 5.635 10 0 IKAERN C[C@]12C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 ZINC000003097046 555886124 /nfs/dbraw/zinc/88/61/24/555886124.db2.gz YHEKNVIRWNDOCZ-FEIQLAPHSA-N 0 0 434.322 5.780 10 0 IKAERN COc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc3cc(-c4cccc(F)c4)ccc3o2)c1 ZINC000034907766 555921046 /nfs/dbraw/zinc/92/10/46/555921046.db2.gz POKWQXAQGRJHNG-HSZRJFAPSA-N 0 0 446.478 5.628 10 0 IKAERN CCOC(=O)c1ccc(N[C@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 ZINC000009236483 556263712 /nfs/dbraw/zinc/26/37/12/556263712.db2.gz CKARXTFTLJOFOK-JOCHJYFZSA-N 0 0 442.342 6.596 10 0 IKAERN COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2noc3c2CCCC3)cc1C ZINC000011934265 556377597 /nfs/dbraw/zinc/37/75/97/556377597.db2.gz ZKZLPGPICOWIRR-SANMLTNESA-N 0 0 441.531 5.140 10 0 IKAERN COc1cc([C@H]2CCN(Cc3sccc3C)c3ccccc3S2)cc(OC)c1OC ZINC000015006763 556481911 /nfs/dbraw/zinc/48/19/11/556481911.db2.gz YXKCQFVWABWMMT-OAQYLSRUSA-N 0 0 441.618 6.326 10 0 IKAERN CCOc1ccc(/C=C2/SC(=O)N(CNc3ccccc3Cl)C2=O)cc1OCC ZINC000013566867 556520337 /nfs/dbraw/zinc/52/03/37/556520337.db2.gz BGVSSWKYUNLQQT-XDHOZWIPSA-N 0 0 432.929 5.243 10 0 IKAERN COc1ccc(N([C@@H](C)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000036246726 556595341 /nfs/dbraw/zinc/59/53/41/556595341.db2.gz PMGFCKHXXMBVCZ-KRWDZBQOSA-N 0 0 429.513 5.108 10 0 IKAERN O=Cc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 ZINC000039953736 556630581 /nfs/dbraw/zinc/63/05/81/556630581.db2.gz IDCRGMNEAOWPRP-UHFFFAOYSA-N 0 0 431.127 6.494 10 0 IKAERN Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)CC(C)(C)C ZINC000011787935 556655841 /nfs/dbraw/zinc/65/58/41/556655841.db2.gz XHNSIYWNZGSVLK-UHFFFAOYSA-N 0 0 449.551 5.110 10 0 IKAERN Fc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Br)cc2)cc1 ZINC000017096379 556660184 /nfs/dbraw/zinc/66/01/84/556660184.db2.gz ILDBJMBPHHDMEH-UHFFFAOYSA-N 0 0 429.358 5.987 10 0 IKAERN C[C@@H](NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000017096398 556660255 /nfs/dbraw/zinc/66/02/55/556660255.db2.gz UQZJJTCITRBARF-QGZVFWFLSA-N 0 0 429.416 6.631 10 0 IKAERN C[C@@H](NC(=S)Nc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000017099194 556664480 /nfs/dbraw/zinc/66/44/80/556664480.db2.gz BUBZWHXYSJMMIQ-QZTJIDSGSA-N 0 0 434.634 5.782 10 0 IKAERN C[C@@H](NC(=S)Nc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000017099195 556664486 /nfs/dbraw/zinc/66/44/86/556664486.db2.gz BUBZWHXYSJMMIQ-HDICACEKSA-N 0 0 434.634 5.782 10 0 IKAERN COc1cc([C@@H]2CCN(Cc3ccsc3)c3ccccc3S2)cc(OC)c1OC ZINC000011912493 556672594 /nfs/dbraw/zinc/67/25/94/556672594.db2.gz UUPFQWJVJYMPPI-NRFANRHFSA-N 0 0 427.591 6.018 10 0 IKAERN Cc1ccc(C[C@H]2S/C(=C(\C#N)C(=O)Nc3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000001153584 556691491 /nfs/dbraw/zinc/69/14/91/556691491.db2.gz MDNOJTASHHICHT-QPQMVVSWSA-N 0 0 439.540 5.060 10 0 IKAERN CCc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000048544758 556700820 /nfs/dbraw/zinc/70/08/20/556700820.db2.gz QHDTWBIQEZUAMZ-CXUHLZMHSA-N 0 0 436.349 6.242 10 0 IKAERN Cc1c([C@H](C)NCc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F ZINC000019148399 556707237 /nfs/dbraw/zinc/70/72/37/556707237.db2.gz PIHSZZXCLPKKJY-ZDUSSCGKSA-N 0 0 428.483 5.572 10 0 IKAERN COc1cccc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c1 ZINC000055283670 556739697 /nfs/dbraw/zinc/73/96/97/556739697.db2.gz QASJFLQNIXGBMT-UHFFFAOYSA-N 0 0 426.516 5.314 10 0 IKAERN CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1 ZINC000058310956 556779747 /nfs/dbraw/zinc/77/97/47/556779747.db2.gz RZHUSCFFCYKNSR-AWEZNQCLSA-N 0 0 446.532 5.223 10 0 IKAERN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000020175717 556995195 /nfs/dbraw/zinc/99/51/95/556995195.db2.gz FZHCGNNYPFHVSK-CXUHLZMHSA-N 0 0 440.373 6.300 10 0 IKAERN COc1cc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@@H]2CCCO2)ccc1Cl ZINC000020228437 557001313 /nfs/dbraw/zinc/00/13/13/557001313.db2.gz PCNAVIKWRDWQPU-AWEZNQCLSA-N 0 0 443.371 5.519 10 0 IKAERN Cc1ncc([C@H]2CC=C(C)[C@H](c3ccccc3)N2C(=O)c2ccccc2)cc1-c1ccccc1 ZINC000020295352 557006227 /nfs/dbraw/zinc/00/62/27/557006227.db2.gz ZLYZIICHBNDFKN-LOYHVIPDSA-N 0 0 444.578 7.332 10 0 IKAERN COc1ccc(NC(=S)N(Cc2ccccc2)Cc2c(Cl)cccc2Cl)c(C)c1 ZINC000020352561 557009458 /nfs/dbraw/zinc/00/94/58/557009458.db2.gz FNZXDALVKDKAAL-UHFFFAOYSA-N 0 0 445.415 6.710 10 0 IKAERN CO[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@](O)(CSc5nccn5C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118919331 557078000 /nfs/dbraw/zinc/07/80/00/557078000.db2.gz BNOQCYMVNKKTQV-BSXCMTNWSA-N 0 0 430.658 5.221 10 0 IKAERN OCc1ccc([C@H](O)C[C@@H](O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 ZINC000087493678 557114686 /nfs/dbraw/zinc/11/46/86/557114686.db2.gz UTLBVMNTOXSISR-DHIUTWEWSA-N 0 0 447.556 5.078 10 0 IKAERN Brc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cccnc12 ZINC000089219942 557121525 /nfs/dbraw/zinc/12/15/25/557121525.db2.gz YWRPVSWTHHUGMT-UHFFFAOYSA-N 0 0 440.344 6.034 10 0 IKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O ZINC000098214460 557236658 /nfs/dbraw/zinc/23/66/58/557236658.db2.gz GRPNWQFOKYUABH-DLBGYGIOSA-N 0 0 444.744 8.771 10 0 biogenic IKAERN COCOC(C)(C)/C=C\[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522235 557242849 /nfs/dbraw/zinc/24/28/49/557242849.db2.gz WMLOBCDEOSZZAO-TXOYSGBJSA-N 0 0 444.612 5.381 10 0 IKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000034537343 557246695 /nfs/dbraw/zinc/24/66/95/557246695.db2.gz KAIVGEVOBNIWLR-QIBDZGQISA-N 0 0 428.657 5.705 10 0 biogenic,in-vitro IKAERN Cc1cc2c(cc1C)N(Cc1cccc(C(F)(F)F)c1)C(=O)CC(c1cccs1)=N2 ZINC000101283306 557267419 /nfs/dbraw/zinc/26/74/19/557267419.db2.gz TWNDJINHSUBBFX-UHFFFAOYSA-N 0 0 428.479 6.441 10 0 IKAERN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCC1CCCC1)[C@@H]3c1ccccc1OC ZINC000023426341 557353389 /nfs/dbraw/zinc/35/33/89/557353389.db2.gz WXIUIHMDLMTSBE-HHHXNRCGSA-N 0 0 432.564 5.630 10 0 IKAERN CCOC(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2Cc1ccco1 ZINC000023461680 557360861 /nfs/dbraw/zinc/36/08/61/557360861.db2.gz JQFIMQWJHHQTKM-UHFFFAOYSA-N 0 0 446.450 5.564 10 0 IKAERN COc1ccc(C(=O)COC(=O)C=C(C)C=C/C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc1 ZINC000111489846 557367150 /nfs/dbraw/zinc/36/71/50/557367150.db2.gz YDBCQZCJDPGBBE-YICMZSCRSA-N 0 0 448.603 6.953 10 0 IKAERN CC[C@H](CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118912513 557404691 /nfs/dbraw/zinc/40/46/91/557404691.db2.gz GSNYNPKRIFCZGN-QGTVKTGWSA-N 0 0 446.716 5.966 10 0 IKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000409444199 557811930 /nfs/dbraw/zinc/81/19/30/557811930.db2.gz YLQCVNVIULEHRQ-BQZJSCBQSA-N 0 0 428.701 6.772 10 0 IKAERN COc1cc2c(c(OC)c1CC=C(C)C)C[C@@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 ZINC000003644943 560123980 /nfs/dbraw/zinc/12/39/80/560123980.db2.gz GDAAEAXMNLVRCZ-GOSISDBHSA-N 0 0 438.564 5.851 10 0 endogenous,in-man IKAERN COc1ccc(C2=C(c3ccc(OC)cc3)C(C)(C)Oc3cc(OC(C)=O)ccc32)cc1 ZINC000001639549 560183203 /nfs/dbraw/zinc/18/32/03/560183203.db2.gz YKTJCZCEEMQPMI-UHFFFAOYSA-N 0 0 430.500 5.759 10 0 in-vitro IKAERN CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O ZINC000008437679 560209092 /nfs/dbraw/zinc/20/90/92/560209092.db2.gz BGFRISIFIPOKIE-NIQFHSBESA-N 0 0 430.673 5.496 10 0 in-vitro IKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O ZINC000008437677 560209134 /nfs/dbraw/zinc/20/91/34/560209134.db2.gz BGFRISIFIPOKIE-YFUYNSJXSA-N 0 0 430.673 5.496 10 0 in-vitro IKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008552341 560209483 /nfs/dbraw/zinc/20/94/83/560209483.db2.gz DMGVMSPIKNEWJI-PTYFJGHQSA-N 0 0 430.673 5.352 10 0 in-vitro IKAERN O=C(c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000009847980 560211325 /nfs/dbraw/zinc/21/13/25/560211325.db2.gz KFOSXSJIKYKUQH-UHFFFAOYSA-N 0 0 442.588 5.345 10 0 in-vitro IKAERN COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C ZINC000003936191 562939525 /nfs/dbraw/zinc/93/95/25/562939525.db2.gz GJMNAFGEUJBOCE-MEQIQULJSA-N 0 0 449.591 5.426 10 0 investigational IKAERN Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c21 ZINC000003988861 562940486 /nfs/dbraw/zinc/94/04/86/562940486.db2.gz PTVPBWWDGZSEAF-UHFFFAOYSA-N 0 0 447.417 5.742 10 0 in-vitro IKAERN C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004215049 562942702 /nfs/dbraw/zinc/94/27/02/562942702.db2.gz NCXAMLZZPQRJGY-PVAKYVEVSA-N 0 0 436.636 6.256 10 0 in-man IKAERN CC(=O)Oc1cc(O[C@H](C)CCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@H](C)N2 ZINC000004213937 562942704 /nfs/dbraw/zinc/94/27/04/562942704.db2.gz FFVXQGMUHIJQAO-BFKQJKLPSA-N 0 0 437.580 5.461 10 0 in-man IKAERN CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000005762505 562944641 /nfs/dbraw/zinc/94/46/41/562944641.db2.gz ZEGUWBQDYDXBNS-FVFJQADASA-N 0 0 442.728 7.140 10 0 biogenic,in-vitro IKAERN CC#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C ZINC000007997920 562948789 /nfs/dbraw/zinc/94/87/89/562948789.db2.gz VKHAHZOOUSRJNA-KUMGNDDNSA-N 0 0 429.604 5.407 10 0 IKAERN COc1ccccc1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 ZINC000009432958 562970863 /nfs/dbraw/zinc/97/08/63/562970863.db2.gz DRTXUXSSVIINLL-RPWUZVMVSA-N 0 0 448.588 5.010 10 0 IKAERN CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000015224164 563017720 /nfs/dbraw/zinc/01/77/20/563017720.db2.gz UNYYGSNDHISNBR-QHCPKHFHSA-N 0 0 439.448 6.390 10 0 IKAERN CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)cc1 ZINC000026894813 563037808 /nfs/dbraw/zinc/03/78/08/563037808.db2.gz YFDCPQXLSIJNFD-SFHVURJKSA-N 0 0 437.414 7.742 10 0 IKAERN CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000028102243 563050609 /nfs/dbraw/zinc/05/06/09/563050609.db2.gz ZEGUWBQDYDXBNS-JABDUKPASA-N 0 0 442.728 7.140 10 0 biogenic IKAERN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(F)C(F)F)cc1Cl ZINC000031500114 563083397 /nfs/dbraw/zinc/08/33/97/563083397.db2.gz SEBQBPOBDRQBIV-UHFFFAOYSA-N 0 0 442.768 5.530 10 0 IKAERN COc1ccccc1N1C(=N)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O ZINC000033286020 563084375 /nfs/dbraw/zinc/08/43/75/563084375.db2.gz ZCGSWVONWBMRJF-IGUOQJQCSA-N 0 0 434.492 5.469 10 0 IKAERN Clc1ccc(OCCCO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 ZINC000033865799 563084956 /nfs/dbraw/zinc/08/49/56/563084956.db2.gz KHNOGVLYRLJXPL-FQEVSTJZSA-N 0 0 425.743 6.070 10 0 in-man IKAERN CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cc4ccccc4cn3)cc2)no1 ZINC000038347109 563097495 /nfs/dbraw/zinc/09/74/95/563097495.db2.gz YRUDYNCGPZHXRB-UHFFFAOYSA-N 0 0 429.480 5.417 10 0 IKAERN O=C(CSc1nc2cc(Cl)ccc2o1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000043122195 563119009 /nfs/dbraw/zinc/11/90/09/563119009.db2.gz SBQMEVINZAIOEU-OAQYLSRUSA-N 0 0 447.947 5.951 10 0 IKAERN CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(O)ccc34)cc2)no1 ZINC000045290746 563128720 /nfs/dbraw/zinc/12/87/20/563128720.db2.gz GREBSQQIJHEOEL-UHFFFAOYSA-N 0 0 447.520 5.851 10 0 IKAERN O=C(Nc1nc(CCNc2ncnc3ccsc32)cs1)Nc1cccc(Cl)c1 ZINC000063539631 563152399 /nfs/dbraw/zinc/15/23/99/563152399.db2.gz PBCVBUZBZRHMQH-UHFFFAOYSA-N 0 0 430.946 5.100 10 0 IKAERN COc1ccccc1-n1c(/C=C\c2cc(Br)ccc2O)nc2ccccc2c1=O ZINC000064446700 563153118 /nfs/dbraw/zinc/15/31/18/563153118.db2.gz JECXZDRPUNBRON-RAXLEYEMSA-N 0 0 449.304 5.033 10 0 IKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccc(OC(F)F)cc1)[C@@H]2O ZINC000084653652 563175047 /nfs/dbraw/zinc/17/50/47/563175047.db2.gz KUZBETODCMAEND-JFXCOIFGSA-N 0 0 444.562 5.966 10 0 IKAERN COc1ccc(NC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1OCCCC(C)C ZINC000095561268 563182421 /nfs/dbraw/zinc/18/24/21/563182421.db2.gz JEHOGKFYVZZEII-INIZCTEOSA-N 0 0 449.389 6.155 10 0 IKAERN CC(=O)Nc1ccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)Sc3cc(C)ccc32)cc1 ZINC000015070862 568635599 /nfs/dbraw/zinc/63/55/99/568635599.db2.gz KVRDHEVSVGUFNG-VWLOTQADSA-N 0 0 446.572 5.926 10 0 IKAERN CCn1c(SCc2cc(F)c(F)cc2F)nnc1-c1c2c(nc3ccccc31)CCC2 ZINC000025147138 568641476 /nfs/dbraw/zinc/64/14/76/568641476.db2.gz ANHREZDXZLOVNK-UHFFFAOYSA-N 0 0 440.494 5.712 10 0 IKAERN CC[C@@H](C)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(=O)Nc1cccc(F)c1 ZINC000006707930 568958898 /nfs/dbraw/zinc/95/88/98/568958898.db2.gz JTCAMHDBKXVEBB-QGZVFWFLSA-N 0 0 428.552 5.319 10 0 IKAERN C[C@H](C(=O)Nc1cccc(Cl)c1F)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000064847865 568971156 /nfs/dbraw/zinc/97/11/56/568971156.db2.gz SDOAWFVUIXRAAF-ZDUSSCGKSA-N 0 0 438.330 5.651 10 0 IKAERN CC[C@@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)n2C)cc1 ZINC000170594342 569141414 /nfs/dbraw/zinc/14/14/14/569141414.db2.gz LUPZTNWOODFPTO-HSZRJFAPSA-N 0 0 443.595 5.152 10 0 IKAERN Cc1csc(NC(=O)c2cccc(N3C(=O)/C(=C/c4ccccc4)SC3=S)c2)n1 ZINC000008765588 569145651 /nfs/dbraw/zinc/14/56/51/569145651.db2.gz JTUPDGGEKWZAHQ-YVLHZVERSA-N 0 0 437.571 5.110 10 0 IKAERN CC(C)(C)OC(=O)N1CC[C@@](c2ccc(Br)cc2Cl)(C(F)(F)F)C1 ZINC000675049978 569155565 /nfs/dbraw/zinc/15/55/65/569155565.db2.gz DEAKUAPMJKGATE-OAHLLOKOSA-N 0 0 428.676 5.543 10 0 IKAERN O=C(N[C@@H]1CCC[C@@H]1C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21 ZINC000498050513 569158619 /nfs/dbraw/zinc/15/86/19/569158619.db2.gz JPOKHMXDQCZEFQ-AZGAKELHSA-N 0 0 441.527 5.437 10 0 IKAERN Cc1ccc(-c2nc3cc(Cl)ccc3c(NCCNC(=O)c3ccc(F)cc3)n2)cc1 ZINC000037383755 569192035 /nfs/dbraw/zinc/19/20/35/569192035.db2.gz DOHJNBPFBXAMHM-UHFFFAOYSA-N 0 0 434.902 5.240 10 0 IKAERN COc1ccccc1N(c1nc(-c2ccc(C)cc2)cs1)[C@H](C)C(=O)NCc1ccco1 ZINC000037439495 569196473 /nfs/dbraw/zinc/19/64/73/569196473.db2.gz TXPXBONAUVWGHK-GOSISDBHSA-N 0 0 447.560 5.563 10 0 IKAERN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 ZINC000087492666 569250153 /nfs/dbraw/zinc/25/01/53/569250153.db2.gz CCORPVHYPHHRKB-XJEMIUGRSA-N 0 0 442.728 8.350 10 0 IKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OCCO)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000032105491 569257496 /nfs/dbraw/zinc/25/74/96/569257496.db2.gz NPYXBHZQVNRAOF-SWNWNVIPSA-N 0 0 430.717 7.405 10 0 IKAERN COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1Cl ZINC000048545299 569258057 /nfs/dbraw/zinc/25/80/57/569258057.db2.gz KVYDHOCTJOAOEW-AWNIVKPZSA-N 0 0 428.315 6.233 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1ccccc1C(F)(F)F ZINC000048534514 569258069 /nfs/dbraw/zinc/25/80/69/569258069.db2.gz LPCJQAFUKXIHFV-JXMROGBWSA-N 0 0 436.773 6.179 10 0 IKAERN CC1=C(C#N)[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048534266 569258082 /nfs/dbraw/zinc/25/80/82/569258082.db2.gz COXBXGIWPOOFJB-OAQYLSRUSA-N 0 0 427.331 6.381 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000048544927 569258083 /nfs/dbraw/zinc/25/80/83/569258083.db2.gz HPUAEXBPFHCVLG-JLHYYAGUSA-N 0 0 428.315 6.233 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)ccc1OCc1ccccc1 ZINC000048545774 569258170 /nfs/dbraw/zinc/25/81/70/569258170.db2.gz MUKYJRIXHQJNDL-ACCUITESSA-N 0 0 428.315 6.233 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccc(F)cc1 ZINC000048546001 569258191 /nfs/dbraw/zinc/25/81/91/569258191.db2.gz AJVPILUXHMYBJX-KPKJPENVSA-N 0 0 425.887 6.027 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2c(C)cccc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000048545626 569258218 /nfs/dbraw/zinc/25/82/18/569258218.db2.gz QOCBFLGJBUVANB-UKTHLTGXSA-N 0 0 442.342 6.541 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)c1OCc1ccc(Cl)cc1 ZINC000048545551 569258229 /nfs/dbraw/zinc/25/82/29/569258229.db2.gz ILJSZCIMQWBIBB-UKTHLTGXSA-N 0 0 442.342 6.541 10 0 IKAERN COc1cccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)c1OCc1ccc(Cl)cc1 ZINC000048545472 569258245 /nfs/dbraw/zinc/25/82/45/569258245.db2.gz VHJYGEFOMUSVQG-HSZRJFAPSA-N 0 0 434.923 5.419 10 0 IKAERN Clc1ccc2nc(N=NCc3ccc(Br)cc3)cc(-c3ccccc3)c2c1 ZINC000048547323 569258339 /nfs/dbraw/zinc/25/83/39/569258339.db2.gz FFLDEMDEHCBPOK-AFUMVMLFSA-N 0 0 436.740 6.764 10 0 IKAERN COc1ccc2cc(-c3n[nH]cc3C[NH2+][C@@H](c3ccncc3)c3ccc(C)cc3)ccc2c1 ZINC000011936239 569263601 /nfs/dbraw/zinc/26/36/01/569263601.db2.gz MBXJDWNCMLQIGW-HHHXNRCGSA-N 0 0 434.543 5.821 10 0 IKAERN COc1ccc2cc(-c3n[nH]cc3C[NH2+][C@H](c3ccncc3)c3ccc(C)cc3)ccc2c1 ZINC000011936240 569263630 /nfs/dbraw/zinc/26/36/30/569263630.db2.gz MBXJDWNCMLQIGW-MHZLTWQESA-N 0 0 434.543 5.821 10 0 IKAERN O=C(/C=C/c1cccc(Br)c1)Nc1ccccc1C(=O)NC1CCCCC1 ZINC000027530970 569265595 /nfs/dbraw/zinc/26/55/95/569265595.db2.gz DAZWHMBUFCIVOK-BUHFOSPRSA-N 0 0 427.342 5.164 10 0 IKAERN CC(C)=C1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@]12C ZINC000248272897 569271077 /nfs/dbraw/zinc/27/10/77/569271077.db2.gz QXLHERKASGLBEY-VMFMZZNLSA-N 0 0 426.729 8.623 10 0 IKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000253532904 569273139 /nfs/dbraw/zinc/27/31/39/569273139.db2.gz FFLGORGANMRISQ-UUECONKSSA-N 0 0 432.733 7.076 10 0 IKAERN CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1COC(c2ccccc2)OC1 ZINC000077272807 569293155 /nfs/dbraw/zinc/29/31/55/569293155.db2.gz LMXAGBGXXBFGTC-HZJYTTRNSA-N 0 0 442.640 7.457 10 0 in-vitro IKAERN CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c(C(=O)CCCC)cc4[C@H]3CC[C@]12C ZINC000065749006 569297094 /nfs/dbraw/zinc/29/70/94/569297094.db2.gz RHEHQVRHZNOVQO-JGUUJACASA-N 0 0 440.624 6.723 10 0 in-vitro IKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1cccnc1 ZINC000009831652 569298252 /nfs/dbraw/zinc/29/82/52/569298252.db2.gz ZNZAZPVVVULVEB-UHFFFAOYSA-N 0 0 435.961 5.809 10 0 IKAERN CCOc1ccccc1CN1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC)C1 ZINC000055576474 569407424 /nfs/dbraw/zinc/40/74/24/569407424.db2.gz DXMQSBZTHCHJHM-UHFFFAOYSA-N 0 0 446.572 5.765 10 0 IKAERN Cc1noc(C)c1COc1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000008735131 569472583 /nfs/dbraw/zinc/47/25/83/569472583.db2.gz TWOZFXGKBMRWFY-OAQYLSRUSA-N 0 0 433.533 5.457 10 0 IKAERN O=C([O-])c1c(C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc2n1Cc1ccccc1F ZINC000009831754 569570208 /nfs/dbraw/zinc/57/02/08/569570208.db2.gz IYLBAYPLRVDPOR-UHFFFAOYSA-N 0 0 441.506 5.341 10 0 IKAERN COc1ccc([C@H](C)NC(=O)c2sc(Nc3ccc(C)cc3C)nc2C)cc1OC ZINC000071326634 569574903 /nfs/dbraw/zinc/57/49/03/569574903.db2.gz OLRUNMDNKPNISN-HNNXBMFYSA-N 0 0 425.554 5.320 10 0 IKAERN CCCCCCCCCCCCCCCCCC(=O)[C@H](C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000100055020 717142306 /nfs/dbraw/zinc/14/23/06/717142306.db2.gz UBHDWYINIGRLNO-RPWUZVMVSA-O 0 0 428.678 5.585 10 0 IKAERN CC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000006030265 290692750 /nfs/dbraw/zinc/69/27/50/290692750.db2.gz KKWJCGCIAHLFNE-KFPHZHIMSA-N 0 0 442.728 7.450 10 0 biogenic IKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000043620416 290695226 /nfs/dbraw/zinc/69/52/26/290695226.db2.gz ARXHRTZAVQOQEU-BRVLHLJYSA-N 0 0 430.673 5.496 10 0 biogenic,in-vitro IKAERN C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000096023916 290714293 /nfs/dbraw/zinc/71/42/93/290714293.db2.gz KOFMMFYDTYVKTQ-GCMQLGSKSA-N 0 0 428.701 6.750 10 0 biogenic IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 ZINC000005762327 291398420 /nfs/dbraw/zinc/39/84/20/291398420.db2.gz YCTXVPCDHZMBHX-QCDSSADQSA-N 0 0 440.712 7.348 10 0 biogenic IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000087528413 291398589 /nfs/dbraw/zinc/39/85/89/291398589.db2.gz UBUHIKQRNDOKCZ-JABDUKPASA-N 0 0 442.728 7.140 10 0 biogenic,in-vitro IKAERN CC(=O)c1ccccc1CC[C@@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 ZINC000083407167 518466998 /nfs/dbraw/zinc/46/69/98/518466998.db2.gz NZSTWJFMJOWIJY-FWUNHMAASA-N 0 0 441.958 6.927 10 0 IKAERN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1 ZINC000021983970 518836611 /nfs/dbraw/zinc/83/66/11/518836611.db2.gz LCBKAVCSXVIXIJ-DEOSSOPVSA-N 0 0 431.532 5.533 10 0 IKAERN CC(C)(C)[C@H]1CCC(=O)[C@@H]([C@]2(O)c3ccccc3N(Cc3cccc4ccccc43)C2=O)C1 ZINC000012364956 518971161 /nfs/dbraw/zinc/97/11/61/518971161.db2.gz ATZFDDWHFVQWFV-RPFOIHMYSA-N 0 0 441.571 5.606 10 0 IKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)NCc2ccccc2)C1 ZINC000020467888 518978953 /nfs/dbraw/zinc/97/89/53/518978953.db2.gz IMIQCIHVBYJBNM-FQEVSTJZSA-N 0 0 446.616 6.081 10 0 IKAERN CC(=O)Nc1ccc(CN2CCc3c4ccccc4[nH]c3[C@H]2c2cnn(C(C)C)c2)s1 ZINC000020776552 519716436 /nfs/dbraw/zinc/71/64/36/519716436.db2.gz RZJKVFPPXHOHQH-XMMPIXPASA-N 0 0 433.581 5.113 10 0 IKAERN CC(C)c1cccc(Oc2nc(-c3ccccc3)ncc2C(=O)NCCc2ccccn2)c1 ZINC000035987281 519843512 /nfs/dbraw/zinc/84/35/12/519843512.db2.gz IRDRNCIDQZYKOM-UHFFFAOYSA-N 0 0 438.531 5.427 10 0 IKAERN CCOc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874788 520724029 /nfs/dbraw/zinc/72/40/29/520724029.db2.gz KMRZUGVLVWEJIR-UHFFFAOYSA-N 0 0 430.342 5.618 10 0 IKAERN CCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 ZINC000012051141 521126559 /nfs/dbraw/zinc/12/65/59/521126559.db2.gz IANNGFLYXMHJNK-NRFANRHFSA-N 0 0 429.944 5.086 10 0 IKAERN CCOC(=O)c1cn(Cc2ccc(C(C)C)cc2)c2ccc(Br)cc2c1=O ZINC000057344144 521568234 /nfs/dbraw/zinc/56/82/34/521568234.db2.gz OYRCQFSVCZBWMS-UHFFFAOYSA-N 0 0 428.326 5.112 10 0 IKAERN CC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1F)C(=O)[C@@H](C)O2)c1ccccc1 ZINC000035884601 521871417 /nfs/dbraw/zinc/87/14/17/521871417.db2.gz NGWATKRHVDRIKH-WZONZLPQSA-N 0 0 446.522 5.268 10 0 IKAERN CC[C@@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(=O)c1cccs1 ZINC000035970700 522097711 /nfs/dbraw/zinc/09/77/11/522097711.db2.gz HTGROTLBQKZBMS-LJQANCHMSA-N 0 0 445.588 6.475 10 0 IKAERN CN(C)c1ccc(NC(=O)c2ccco2)cc1CN(Cc1ccccc1)C(=O)c1ccco1 ZINC000035944502 522235632 /nfs/dbraw/zinc/23/56/32/522235632.db2.gz CDUYHCWYGBCXLZ-UHFFFAOYSA-N 0 0 443.503 5.034 10 0 IKAERN COc1cc(C2(C(F)(F)F)N=N2)ccc1-c1ccc(C2(C(F)(F)F)N=N2)cc1OC ZINC000022052451 522305215 /nfs/dbraw/zinc/30/52/15/522305215.db2.gz NMHKMPAFECWPKQ-UHFFFAOYSA-N 0 0 430.308 5.733 10 0 in-vitro IKAERN CCc1nn(Cc2nc(-c3ccccc3Cl)oc2C)c(=O)c2cc3cc(C)ccc3n21 ZINC000021166273 522705374 /nfs/dbraw/zinc/70/53/74/522705374.db2.gz QHTYAJBGBNMBRT-UHFFFAOYSA-N 0 0 432.911 5.185 10 0 IKAERN CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000040899370 523227384 /nfs/dbraw/zinc/22/73/84/523227384.db2.gz QSEJUFNTTKWQER-GOSISDBHSA-N 0 0 439.865 5.014 10 0 IKAERN COc1ccc(C(=O)Nc2ccc([C@@H]3SCC(=O)N3c3ccc(C)cc3C)cc2)cc1 ZINC000035912190 523753742 /nfs/dbraw/zinc/75/37/42/523753742.db2.gz JYSPSPZHDQIFHE-VWLOTQADSA-N 0 0 432.545 5.343 10 0 IKAERN Cc1ccc2oc(CN(Cc3cc(F)ccc3F)C(=O)[C@@H](C)Oc3ccccc3)nc2c1 ZINC000023452399 524093691 /nfs/dbraw/zinc/09/36/91/524093691.db2.gz HJINUFCCEJDIJV-QGZVFWFLSA-N 0 0 436.458 5.411 10 0 IKAERN COc1ccc(Cl)cc1NC(=O)c1cc(Br)c(Br)s1 ZINC000015418929 524240102 /nfs/dbraw/zinc/24/01/02/524240102.db2.gz QVYKMVLJXJGZQT-UHFFFAOYSA-N 0 0 425.529 5.187 10 0 IKAERN COc1ccc(Cn2c3c(-c4ccccc4)sc(=S)n3c3ccccc3c2=O)cc1F ZINC000021353543 524257876 /nfs/dbraw/zinc/25/78/76/524257876.db2.gz MXPQHKDUNASXRB-UHFFFAOYSA-N 0 0 448.544 5.908 10 0 IKAERN COc1ccccc1CCOc1cccc(NC(=O)c2cc(-n3cccc3)ccc2O)c1 ZINC000201357460 524424536 /nfs/dbraw/zinc/42/45/36/524424536.db2.gz MWHPKPBOKNRKOY-UHFFFAOYSA-N 0 0 428.488 5.065 10 0 IKAERN Cc1cccc(Cn2c3c(-c4ccccc4C)sc(=S)n3c3ccccc3c2=O)c1 ZINC000032975119 524492556 /nfs/dbraw/zinc/49/25/56/524492556.db2.gz JWVCXZLEVVMFIZ-UHFFFAOYSA-N 0 0 428.582 6.377 10 0 IKAERN COc1ccc(NC(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000034708926 524600965 /nfs/dbraw/zinc/60/09/65/524600965.db2.gz JEAJVQQPZMJGGB-LEWJYISDSA-N 0 0 448.950 5.233 10 0 IKAERN COc1ccc(Nc2nc(-c3nnc(-c4ccc(C)cc4)o3)nc3ccccc32)cc1OC ZINC000035446444 524714701 /nfs/dbraw/zinc/71/47/01/524714701.db2.gz NOHBONLZSQJOHL-UHFFFAOYSA-N 0 0 439.475 5.416 10 0 IKAERN Cc1cc(Cl)cc(Cl)c1OC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1 ZINC000012370096 524873294 /nfs/dbraw/zinc/87/32/94/524873294.db2.gz MNYHXDFEWPTLDI-UHFFFAOYSA-N 0 0 435.326 6.202 10 0 IKAERN Cc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)c(NC(=O)C2CC2)c1 ZINC000034736573 524947482 /nfs/dbraw/zinc/94/74/82/524947482.db2.gz RPDCFHPZRPWNIJ-UHFFFAOYSA-N 0 0 432.351 5.483 10 0 IKAERN Cc1ccccc1/C=C/C(=O)N1CCC(n2c3ccccc3nc2Cc2ccccc2)CC1 ZINC000034915277 525036682 /nfs/dbraw/zinc/03/66/82/525036682.db2.gz WVOUNHGACZXKDP-FOCLMDBBSA-N 0 0 435.571 5.812 10 0 IKAERN C[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035882999 525062250 /nfs/dbraw/zinc/06/22/50/525062250.db2.gz JRHJROJJVRLOTO-UZUQRXQVSA-N 0 0 446.572 5.116 10 0 IKAERN Cc1ccccc1CN1c2ccccc2S[C@H]([C@@H](C)C(=O)NCc2ccc(F)cc2)C1=O ZINC000020732625 525147692 /nfs/dbraw/zinc/14/76/92/525147692.db2.gz NZPAQPLGMRDABY-HOYKHHGWSA-N 0 0 448.563 5.094 10 0 IKAERN COc1ccc([C@@H]2CCN(Cc3cccc(OC)c3OC)c3c(C)cccc3S2)cc1 ZINC000012212842 525254838 /nfs/dbraw/zinc/25/48/38/525254838.db2.gz WGHKNQGOLLCIJT-QHCPKHFHSA-N 0 0 435.589 6.265 10 0 IKAERN COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)s2)cc1C ZINC000012439255 525437868 /nfs/dbraw/zinc/43/78/68/525437868.db2.gz SRTODILPHVNQEE-SANMLTNESA-N 0 0 445.588 5.653 10 0 IKAERN COc1cccc(CN(Cc2ccccc2)C(=S)Nc2ccc(C)cc2Cl)c1OC ZINC000020357124 525925485 /nfs/dbraw/zinc/92/54/85/525925485.db2.gz CSFJNUWVIVMUJK-UHFFFAOYSA-N 0 0 440.996 6.065 10 0 IKAERN Cc1ccc(C(=O)N(CCN(C(=O)c2ccc(C)cc2)c2ccccc2)c2ccccc2)cc1 ZINC000012403627 526072947 /nfs/dbraw/zinc/07/29/47/526072947.db2.gz OPHZVWQCIYONRR-UHFFFAOYSA-N 0 0 448.566 6.297 10 0 IKAERN C[C@@H](c1ccccc1)N1C(=O)C(=Cc2ccc(COc3ccc4c(c3)CCC4)o2)NC1=S ZINC000033806767 526089875 /nfs/dbraw/zinc/08/98/75/526089875.db2.gz PFYPTQMGZJZTMD-SYXCRGJESA-N 0 0 444.556 5.577 10 0 IKAERN O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)c1ccccc1C(F)(F)F ZINC000012158932 526560748 /nfs/dbraw/zinc/56/07/48/526560748.db2.gz IHNSPWXVZZGUHN-INIZCTEOSA-N 0 0 432.829 5.154 10 0 IKAERN O=C(c1cc2cc(Br)ccc2oc1=O)N(C1CCCCC1)C1CCCCC1 ZINC000020493871 526635056 /nfs/dbraw/zinc/63/50/56/526635056.db2.gz RASQRMIIDHYXKW-UHFFFAOYSA-N 0 0 432.358 5.663 10 0 IKAERN O=C(c1cccc(F)c1)N(Cc1nccn1Cc1cccc(C(F)(F)F)c1)CC1CC1 ZINC000035979954 526763158 /nfs/dbraw/zinc/76/31/58/526763158.db2.gz XQAJRUMCGMZBGK-UHFFFAOYSA-N 0 0 431.433 5.142 10 0 IKAERN O=C(c1cccc2ccccc21)N1CCS[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000035816269 526785216 /nfs/dbraw/zinc/78/52/16/526785216.db2.gz WCWVAUJSQTWWIR-HHHXNRCGSA-N 0 0 425.553 6.307 10 0 IKAERN O=C(c1cccs1)N(Cc1nccn1Cc1ccccc1C(F)(F)F)C1CCCCC1 ZINC000035981379 526835391 /nfs/dbraw/zinc/83/53/91/526835391.db2.gz NZIPFIZAXNIPRI-UHFFFAOYSA-N 0 0 447.526 5.987 10 0 IKAERN Cc1sc(NC(=O)/C=C\c2ccccc2F)c(C(N)=O)c1-c1ccc(Cl)cc1Cl ZINC000034989936 526878676 /nfs/dbraw/zinc/87/86/76/526878676.db2.gz RBTBEVHFWAWNBN-TWGQIWQCSA-N 0 0 449.334 5.920 10 0 IKAERN O=C(c1cnn2cccnc12)N(Cc1ccc(OCc2ccccc2F)cc1)C1CCCC1 ZINC000012283085 526893925 /nfs/dbraw/zinc/89/39/25/526893925.db2.gz OCQKGHUTSFIBNT-UHFFFAOYSA-N 0 0 444.510 5.032 10 0 IKAERN Cn1c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)nc2ccccc21 ZINC000012305790 527052847 /nfs/dbraw/zinc/05/28/47/527052847.db2.gz LVAVFDLPILIDBO-UHFFFAOYSA-N 0 0 442.538 5.230 10 0 IKAERN O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000034967248 527103371 /nfs/dbraw/zinc/10/33/71/527103371.db2.gz QZPCROGWMJKSOW-UHFFFAOYSA-N 0 0 434.628 7.178 10 0 IKAERN O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)s1 ZINC000020530560 527144521 /nfs/dbraw/zinc/14/45/21/527144521.db2.gz FWTVNOZODLJBHI-UHFFFAOYSA-N 0 0 426.295 5.480 10 0 IKAERN O=C(Nc1ccc(Cl)cc1)Nc1cccc([C@H]2SCC(=O)N2c2ccccc2F)c1 ZINC000035910202 527180080 /nfs/dbraw/zinc/18/00/80/527180080.db2.gz ULLLKDRPCCHWLG-OAQYLSRUSA-N 0 0 441.915 5.902 10 0 IKAERN O=C(Cc1ccccc1)Nc1ccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000034733949 527283440 /nfs/dbraw/zinc/28/34/40/527283440.db2.gz GJYWPCWWMFCBHP-UHFFFAOYSA-N 0 0 433.939 5.354 10 0 IKAERN O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Oc2cc(-c3ccc(F)cc3)ncn2)c1 ZINC000035527278 527287834 /nfs/dbraw/zinc/28/78/34/527287834.db2.gz PZVLIKYTTADOHY-UHFFFAOYSA-N 0 0 443.434 5.099 10 0 IKAERN O=C(Nc1cccc(-c2cc3c(o2)CCN(C(=O)C2CCCCC2)C3)c1)c1ccc(F)cc1 ZINC000035828973 527307713 /nfs/dbraw/zinc/30/77/13/527307713.db2.gz CAKJAPOJOIQAGT-UHFFFAOYSA-N 0 0 446.522 5.803 10 0 IKAERN O=C(Nc1ccccc1)c1ccc(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000020523316 527399263 /nfs/dbraw/zinc/39/92/63/527399263.db2.gz OGAZHJPQAWLDGS-UHFFFAOYSA-N 0 0 429.497 5.564 10 0 IKAERN Nc1c2c(nn1-c1ccccc1Cl)nc(NCc1ccccc1)nc2-c1ccc(F)cc1 ZINC000035929943 527437850 /nfs/dbraw/zinc/43/78/50/527437850.db2.gz VSYHKINGGIEXJV-UHFFFAOYSA-N 0 0 444.901 5.469 10 0 IKAERN O=c1c2ccc(Cl)cc2nc(-c2ccc(F)cc2C(F)(F)F)n1Cc1ccccc1 ZINC000023442288 527462642 /nfs/dbraw/zinc/46/26/42/527462642.db2.gz VSLYNEINGOPEAT-UHFFFAOYSA-N 0 0 432.804 5.923 10 0 IKAERN Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)NCCc3ccc(C)cc3)cc1CC2 ZINC000021043363 527552062 /nfs/dbraw/zinc/55/20/62/527552062.db2.gz YBDXOPVRFCXODZ-UHFFFAOYSA-N 0 0 427.573 5.289 10 0 IKAERN FC(F)(F)c1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)C[C@@H]1CC=CCC1 ZINC000020479271 527682893 /nfs/dbraw/zinc/68/28/93/527682893.db2.gz XZVFDWACLZEEAJ-OAHLLOKOSA-N 0 0 439.934 6.309 10 0 IKAERN CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253641054 574421784 /nfs/dbraw/zinc/42/17/84/574421784.db2.gz OTEUYHZXIPSMFG-UCZIWQKLSA-N 0 0 428.745 8.415 10 0 endogenous,in-man IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC4 ZINC000256507444 574422698 /nfs/dbraw/zinc/42/26/98/574422698.db2.gz MCSMMGJCXCBSKD-VTLJYYCZSA-N 0 0 426.729 8.313 10 0 endogenous,in-man IKAERN CC(C)(C)c1cc(C(=O)Nc2ccc(Br)c(Cl)c2)n(Cc2ccccc2)n1 ZINC000001047696 555611447 /nfs/dbraw/zinc/61/14/47/555611447.db2.gz WDNAOAMXUNDIRY-UHFFFAOYSA-N 0 0 446.776 5.897 10 0 IKAERN Nc1ccc(O)c(-c2nc3cc(-c4ccc5[nH]c(-c6cc(N)ccc6O)nc5c4)ccc3[nH]2)c1 ZINC000001451711 555700002 /nfs/dbraw/zinc/70/00/02/555700002.db2.gz NFTANNOBPBDBGC-UHFFFAOYSA-N 0 0 448.486 5.016 10 0 IKAERN Cc1cccc(CO[C@H](CN2CCN(C(=O)CC(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022630006 555719098 /nfs/dbraw/zinc/71/90/98/555719098.db2.gz JVVWNVXXTQVDCF-XMMPIXPASA-N 0 0 429.004 5.097 10 0 IKAERN CN(Cc1ccco1)C(=O)c1csc(-c2ccc(OCc3c(F)cccc3F)cc2)n1 ZINC000034717198 555867023 /nfs/dbraw/zinc/86/70/23/555867023.db2.gz SIZXDCPPFALFEL-UHFFFAOYSA-N 0 0 440.471 5.533 10 0 IKAERN CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3)C2=O)cc1)c1ccccc1 ZINC000034733907 555878478 /nfs/dbraw/zinc/87/84/78/555878478.db2.gz SDBVWIYFFDLMMK-RUZDIDTESA-N 0 0 427.548 5.651 10 0 IKAERN O=C(COC(=O)c1ccc(N2Cc3ccccc3C2)cc1)c1ccc(Br)cc1 ZINC000003097293 555886413 /nfs/dbraw/zinc/88/64/13/555886413.db2.gz TXFVMNVIHLFYBR-UHFFFAOYSA-N 0 0 436.305 5.009 10 0 IKAERN Cc1ccc(N2CCCN(Cc3cc(C)cc(C)c3)C2=O)c(NC(=O)c2cccs2)c1 ZINC000034736615 555886974 /nfs/dbraw/zinc/88/69/74/555886974.db2.gz UQERFPSMUFMQJE-UHFFFAOYSA-N 0 0 433.577 5.758 10 0 IKAERN CC1CCN(C(=O)Nc2c(N)n(-c3ccc(C(F)(F)F)cc3)nc2-c2ccccc2)CC1 ZINC000034785242 555896254 /nfs/dbraw/zinc/89/62/54/555896254.db2.gz BDMYYCJGRJTMFN-UHFFFAOYSA-N 0 0 443.473 5.404 10 0 IKAERN CCN(CC)C(=O)c1cc(-c2ccc(OC)cc2)nc2cc(-c3ccc(Cl)cc3)nn21 ZINC000034834190 555913573 /nfs/dbraw/zinc/91/35/73/555913573.db2.gz GSIHGFWXRRHABV-UHFFFAOYSA-N 0 0 434.927 5.207 10 0 IKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC(C)(C)C)CC[C@@H](C(C)(C)C)C3)c1 ZINC000006034568 556072967 /nfs/dbraw/zinc/07/29/67/556072967.db2.gz DRTQOZJKCANCMI-QGZVFWFLSA-N 0 0 426.626 5.988 10 0 IKAERN CCOC(=O)c1ccc(N[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 ZINC000009236480 556263836 /nfs/dbraw/zinc/26/38/36/556263836.db2.gz CKARXTFTLJOFOK-QFIPXVFZSA-N 0 0 442.342 6.596 10 0 IKAERN CCOC(=O)c1ccc(N[C@@H](CC(=O)c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000009236463 556263911 /nfs/dbraw/zinc/26/39/11/556263911.db2.gz ZWDWPFSKNPLYHP-QHCPKHFHSA-N 0 0 437.923 5.952 10 0 IKAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000010475465 556336335 /nfs/dbraw/zinc/33/63/35/556336335.db2.gz MXRILHRCIHIXKG-QHCPKHFHSA-N 0 0 434.923 5.186 10 0 IKAERN COc1ccc(-c2nc(CN3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(OC)c1 ZINC000011819795 556361959 /nfs/dbraw/zinc/36/19/59/556361959.db2.gz BBGCOBIFRQCPRC-OAQYLSRUSA-N 0 0 436.487 5.020 10 0 IKAERN O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)[C@H]2CC23CCC3)CC1 ZINC000011933335 556376919 /nfs/dbraw/zinc/37/69/19/556376919.db2.gz YMJIRKZOIUTTFH-JOCHJYFZSA-N 0 0 427.548 5.202 10 0 IKAERN CC(C)(C)NC(=O)[C@@H]1[C@@H]2C[C@@]3(Oc4ccc5ccccc5c42)N1c1ccccc1C3(C)C ZINC000013468219 556507110 /nfs/dbraw/zinc/50/71/10/556507110.db2.gz CRSMIGCCDJDVOE-RPMAOODUSA-N 0 0 426.560 5.497 10 0 IKAERN C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(CO)C[C@H]4[C@]3(C)CC[C@]12C ZINC000034226690 556571493 /nfs/dbraw/zinc/57/14/93/556571493.db2.gz NAOCHKKFDYTOII-MGIZKUGISA-N 0 0 442.728 7.429 10 0 biogenic,in-vitro IKAERN COc1ccc(N([C@H](C)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000036246723 556595263 /nfs/dbraw/zinc/59/52/63/556595263.db2.gz PMGFCKHXXMBVCZ-QGZVFWFLSA-N 0 0 429.513 5.108 10 0 IKAERN CC(=O)c1ccccc1CC[C@H](O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 ZINC000038601571 556615087 /nfs/dbraw/zinc/61/50/87/556615087.db2.gz NZSTWJFMJOWIJY-CWBDRXANSA-N 0 0 441.958 6.927 10 0 in-vitro IKAERN COc1cc([C@@H]2SCCN2C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1 ZINC000033712274 556623939 /nfs/dbraw/zinc/62/39/39/556623939.db2.gz CQRBAHAIKFCNLQ-VWLOTQADSA-N 0 0 448.588 6.171 10 0 IKAERN COc1ccc(C)cc1NC(=S)N(Cc1ccccc1)Cc1c(F)cccc1Cl ZINC000017096250 556659992 /nfs/dbraw/zinc/65/99/92/556659992.db2.gz RTWKOSHRFNPJTO-UHFFFAOYSA-N 0 0 428.960 6.195 10 0 IKAERN C[C@H](NC(=S)Nc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000017099193 556664505 /nfs/dbraw/zinc/66/45/05/556664505.db2.gz BUBZWHXYSJMMIQ-ROUUACIJSA-N 0 0 434.634 5.782 10 0 IKAERN Cc1[nH]c2ccc(C(=O)N3CCC[C@@H](c4nc(C)ncc4-c4cccc(C)c4)C3)cc2c1C ZINC000011973705 556678366 /nfs/dbraw/zinc/67/83/66/556678366.db2.gz BNGIZXCKZGOLJT-HSZRJFAPSA-N 0 0 438.575 5.878 10 0 IKAERN CC(=O)OC(C)(C)C(=O)CC/C(C)=C\CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 ZINC000136127063 556734449 /nfs/dbraw/zinc/73/44/49/556734449.db2.gz FVTRTSUTOCAZPJ-NIUMIRFPSA-N 0 0 440.536 5.536 10 0 IKAERN CC(C)c1cc(C(C)C)c([C@@H]2C=C(C3CCCCC3)C(C3CCCCC3)=CC2)c(C(C)C)c1 ZINC000147036622 556750630 /nfs/dbraw/zinc/75/06/30/556750630.db2.gz QKKNPRLNQZEQBT-MHZLTWQESA-N 0 0 445.755 10.361 10 0 IKAERN CC(C)c1cc(C(C)C)c([C@H]2C=C(C3CCCCC3)C(C3CCCCC3)=CC2)c(C(C)C)c1 ZINC000147036433 556750707 /nfs/dbraw/zinc/75/07/07/556750707.db2.gz QKKNPRLNQZEQBT-HHHXNRCGSA-N 0 0 445.755 10.361 10 0 IKAERN COCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000069592719 556862397 /nfs/dbraw/zinc/86/23/97/556862397.db2.gz KQMPBBNOXOZNCO-HRLKKTCYSA-N 0 0 442.640 6.656 10 0 IKAERN Cc1cccc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@H]2CCCO2)c1Cl ZINC000020418056 557014782 /nfs/dbraw/zinc/01/47/82/557014782.db2.gz SGMPACYGWMEWPM-CQSZACIVSA-N 0 0 427.372 5.819 10 0 IKAERN Cc1ccccc1Oc1ccccc1NC(=O)c1ccccc1I ZINC000020419074 557015148 /nfs/dbraw/zinc/01/51/48/557015148.db2.gz BJIXYEJPWOBIDO-UHFFFAOYSA-N 0 0 429.257 5.644 10 0 IKAERN CCCCOC(=O)c1cc(Nc2nc3ccccc3nc2-n2nc(C)cc2C)ccc1Cl ZINC000009605379 557026570 /nfs/dbraw/zinc/02/65/70/557026570.db2.gz GZNJAUANSSMWIH-UHFFFAOYSA-N 0 0 449.942 5.786 10 0 IKAERN CO[C@H]1C=C2CC[C@H]3[C@@H]4CC[C@](O)(CSc5nccn5C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118919332 557077903 /nfs/dbraw/zinc/07/79/03/557077903.db2.gz BNOQCYMVNKKTQV-DEUQAICHSA-N 0 0 430.658 5.221 10 0 IKAERN CCC(CC)C(=O)N(Cc1ccco1)Cc1cc2ccc(SC)cc2nc1N(C)C ZINC000014966131 557232581 /nfs/dbraw/zinc/23/25/81/557232581.db2.gz RJUKQBJKUVAKFF-UHFFFAOYSA-N 0 0 425.598 5.581 10 0 IKAERN COCOC(C)(C)/C=C\[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522248 557242977 /nfs/dbraw/zinc/24/29/77/557242977.db2.gz WMLOBCDEOSZZAO-WATSPXGCSA-N 0 0 444.612 5.381 10 0 IKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000039108084 557285336 /nfs/dbraw/zinc/28/53/36/557285336.db2.gz LJJLFLNKMQSUFO-XNXDZERNSA-N 0 0 444.744 7.650 10 0 endogenous,in-man IKAERN Cc1ccc(-c2onc3c2CCCC3)cc1NC(=O)/C=C/c1ccc(OC(F)(F)F)cc1 ZINC000023332495 557344873 /nfs/dbraw/zinc/34/48/73/557344873.db2.gz VDFRMOFPEDYQEC-UKTHLTGXSA-N 0 0 442.437 6.079 10 0 IKAERN CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000000537785 562918170 /nfs/dbraw/zinc/91/81/70/562918170.db2.gz LJIZUXQINHXGAO-ITWZMISCSA-N 0 0 431.507 5.758 10 0 in-vitro IKAERN Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c21 ZINC000003988865 562940449 /nfs/dbraw/zinc/94/04/49/562940449.db2.gz KNDPXYAMINMLED-UHFFFAOYSA-N 0 0 431.349 5.274 10 0 IKAERN CCC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Br)cc21 ZINC000008594672 562953097 /nfs/dbraw/zinc/95/30/97/562953097.db2.gz DHKRVBVPUMEIPL-UHFFFAOYSA-N 0 0 429.383 6.117 10 0 aggregator IKAERN CCOc1ccc2c(c1)N=C(c1ccc(OCC)c(OCC)c1)NC(c1ccc(F)cc1)=N2 ZINC000008613060 562959308 /nfs/dbraw/zinc/95/93/08/562959308.db2.gz DVYLJNKOINPKDB-UHFFFAOYSA-N 0 0 447.510 5.972 10 0 IKAERN COc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1 ZINC000009432959 562970868 /nfs/dbraw/zinc/97/08/68/562970868.db2.gz DRTXUXSSVIINLL-BJKOFHAPSA-N 0 0 448.588 5.010 10 0 IKAERN Clc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1Cl ZINC000013139069 562985158 /nfs/dbraw/zinc/98/51/58/562985158.db2.gz LIJFTMQMIGHAKU-QQTULTPQSA-N 0 0 430.364 5.438 10 0 IKAERN CSc1[nH]c2cc(Br)c(Br)c(Br)c2c1SC ZINC000013449787 562987182 /nfs/dbraw/zinc/98/71/82/562987182.db2.gz KHYRMWFKXMLZCD-UHFFFAOYSA-N 0 0 446.027 5.899 10 0 IKAERN O=C(Nc1ccc(I)cc1)NC(c1ccccc1)c1ccccc1 ZINC000013676228 563000431 /nfs/dbraw/zinc/00/04/31/563000431.db2.gz ZVDOZRLSSIYSTM-UHFFFAOYSA-N 0 0 428.273 5.202 10 0 IKAERN Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1c(Cl)cccc1Cl ZINC000028640792 563060160 /nfs/dbraw/zinc/06/01/60/563060160.db2.gz DQIPYOQQEPEXGV-UHFFFAOYSA-N 0 0 427.158 6.409 10 0 IKAERN O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc(Br)cc1 ZINC000028712407 563062911 /nfs/dbraw/zinc/06/29/11/563062911.db2.gz JDHDIKNVYUFHKK-UHFFFAOYSA-N 0 0 441.712 6.087 10 0 IKAERN CCC(CC)(NC(=O)c1cnn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1 ZINC000038655139 563098176 /nfs/dbraw/zinc/09/81/76/563098176.db2.gz HUZMHENQDRSAGB-HSZRJFAPSA-N 0 0 430.596 5.929 10 0 IKAERN CC[C@@H](c1ccc(O)cc1Br)[C@H](CC)c1ccc(O)cc1Br ZINC000040466314 563103924 /nfs/dbraw/zinc/10/39/24/563103924.db2.gz BWPZNGUCESKSRI-OKILXGFUSA-N 0 0 428.164 6.310 10 0 IKAERN CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000040915644 563111361 /nfs/dbraw/zinc/11/13/61/563111361.db2.gz NJICGAVMYWKCMW-SGAOCFLWSA-N 0 0 442.728 7.738 10 0 IKAERN COc1cccc(-c2nc3cc(-c4ccc5[nH]c(-c6cccc(OC)c6)nc5c4)ccc3[nH]2)c1 ZINC000058977736 563146064 /nfs/dbraw/zinc/14/60/64/563146064.db2.gz LFYJKLSUGLJYKG-UHFFFAOYSA-N 0 0 446.510 6.457 10 0 IKAERN O=C(NCCc1ccccn1)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1 ZINC000034711994 568732507 /nfs/dbraw/zinc/73/25/07/568732507.db2.gz FQSDTPHRJMKEOA-UHFFFAOYSA-N 0 0 449.963 5.410 10 0 IKAERN O=C(CSc1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2 ZINC000003581612 568751098 /nfs/dbraw/zinc/75/10/98/568751098.db2.gz PDQQNBSAJWLLBA-UHFFFAOYSA-N 0 0 448.519 5.331 10 0 IKAERN O=C(Nc1ccc(F)cc1)C1([C@@H](O)c2ccc(OCc3ccccc3)cc2)CCC(=O)CC1 ZINC000077292735 568785201 /nfs/dbraw/zinc/78/52/01/568785201.db2.gz BEDDNSKYSRIEEJ-VWLOTQADSA-N 0 0 447.506 5.206 10 0 in-vitro IKAERN CCN(CC)c1ccc2cc(C(N)=O)/c(=N/c3cc(C(F)(F)F)ccc3Cl)oc2c1 ZINC000001514161 568839346 /nfs/dbraw/zinc/83/93/46/568839346.db2.gz MWPOQNHIVGPCRP-OOAXWGSJSA-N 0 0 437.849 5.283 10 0 IKAERN CCCC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)[C@H](C)CC ZINC000016487391 568910042 /nfs/dbraw/zinc/91/00/42/568910042.db2.gz YCARCHHAYALUMO-MWTRTKDXSA-N 0 0 433.017 5.303 10 0 IKAERN CCOc1ccc(-c2ccc(CNC(=O)Nc3ccc(OC)cc3)c3cnccc23)cc1 ZINC000035844612 568929034 /nfs/dbraw/zinc/92/90/34/568929034.db2.gz QOQSIAVYMIRVND-UHFFFAOYSA-N 0 0 427.504 5.631 10 0 IKAERN C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)CO ZINC000036403111 569102103 /nfs/dbraw/zinc/10/21/03/569102103.db2.gz QWFPQDGDUOGOJF-FMJOPOJPSA-N 0 0 438.696 7.436 10 0 biogenic IKAERN CSc1cccc(NC2=N[C@@H]3[C@H](C=N2)C=C(c2c(Cl)cccc2Cl)C(=O)N3C)c1 ZINC000213382954 569170960 /nfs/dbraw/zinc/17/09/60/569170960.db2.gz XBJVUZASONIJRS-BUXKBTBVSA-N 0 0 445.375 5.066 10 0 IKAERN C/C(=C/c1ccccc1)[C@@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccccc1F ZINC000208306863 569189413 /nfs/dbraw/zinc/18/94/13/569189413.db2.gz XFGMPIODKJCJNQ-RFIRZFHUSA-N 0 0 428.507 5.294 10 0 IKAERN C/C(=C/c1ccccc1)[C@H]1C(=O)N(c2cccc(C)c2C)CC(=O)N1c1ccccc1F ZINC000208306907 569189463 /nfs/dbraw/zinc/18/94/63/569189463.db2.gz XFGMPIODKJCJNQ-DHAULRCESA-N 0 0 428.507 5.294 10 0 IKAERN COc1ccccc1N1C(=O)CN(c2cccc(C)c2C)C(=O)[C@H]1/C(C)=C\c1ccccc1 ZINC000208306308 569189467 /nfs/dbraw/zinc/18/94/67/569189467.db2.gz NQXHWDAJUJXYFG-PNNPJSGBSA-N 0 0 440.543 5.164 10 0 IKAERN Cc1ccc([C@@]2(c3ccccc3)OC(=O)[C@](c3ccccc3)(c3ccc(C)cc3)OC2=O)cc1 ZINC000015922489 569256732 /nfs/dbraw/zinc/25/67/32/569256732.db2.gz XAYQJABWEYSQQL-RNPORBBMSA-N 0 0 448.518 5.591 10 0 IKAERN CC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2ccc(C)cc2)c1-c1ccccc1 ZINC000048523527 569257960 /nfs/dbraw/zinc/25/79/60/569257960.db2.gz LGTHSRIZFYJYCK-UHFFFAOYSA-N 0 0 430.507 6.410 10 0 IKAERN CCCCCOc1cccc(NC(=O)O[C@H](CN2CCCCC2)NC2CCCCC2)c1 ZINC000048523384 569257995 /nfs/dbraw/zinc/25/79/95/569257995.db2.gz LBKQFUNCWHMYHW-XMMPIXPASA-N 0 0 431.621 5.538 10 0 IKAERN O=C1CCCC2=C1C(c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)C1=C(CCCC1=O)N2 ZINC000048534459 569258035 /nfs/dbraw/zinc/25/80/35/569258035.db2.gz IURGZVVZHWSSOH-UHFFFAOYSA-N 0 0 438.867 5.209 10 0 IKAERN N#Cc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000048544781 569258038 /nfs/dbraw/zinc/25/80/38/569258038.db2.gz NOYYENKWVKFCDO-VGOFMYFVSA-N 0 0 433.305 5.552 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1ccc(Cl)c(Cl)c1 ZINC000048534508 569258078 /nfs/dbraw/zinc/25/80/78/569258078.db2.gz IMASRBBLVUFQJP-XBXARRHUSA-N 0 0 437.666 6.467 10 0 IKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2)s1 ZINC000048534210 569258085 /nfs/dbraw/zinc/25/80/85/569258085.db2.gz YUIURXSUOBAQSC-UHFFFAOYSA-N 0 0 431.601 6.388 10 0 IKAERN O=C1CCCC2=C1C(c1ccc(-c3cc(Cl)ccc3Cl)s1)C1=C(CCCC1=O)N2 ZINC000048534219 569258128 /nfs/dbraw/zinc/25/81/28/569258128.db2.gz UAOGOVGFYFCNRD-UHFFFAOYSA-N 0 0 444.383 6.423 10 0 IKAERN COc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000048545758 569258181 /nfs/dbraw/zinc/25/81/81/569258181.db2.gz WZSCEYVAHMWLPC-VWLOTQADSA-N 0 0 428.532 5.402 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)c1OCc1ccc(Cl)cc1 ZINC000048545549 569258185 /nfs/dbraw/zinc/25/81/85/569258185.db2.gz QGARPYSBJLDAHT-UKTHLTGXSA-N 0 0 442.342 6.541 10 0 IKAERN COc1ccc(CNC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 ZINC000048545632 569258207 /nfs/dbraw/zinc/25/82/07/569258207.db2.gz NVYHYOSPLAHTKK-RIYZIHGNSA-N 0 0 437.923 5.266 10 0 IKAERN CC1=C(C#N)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048545381 569258222 /nfs/dbraw/zinc/25/82/22/569258222.db2.gz SLZBDTUMPHMNEG-DEOSSOPVSA-N 0 0 432.951 6.047 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2Cl)c1OCc1ccc(Cl)cc1 ZINC000048545514 569258231 /nfs/dbraw/zinc/25/82/31/569258231.db2.gz KJEIIDJKBMRUHR-SDNWHVSQSA-N 0 0 428.315 6.233 10 0 IKAERN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1c(Cl)cccc1Cl ZINC000048545325 569258240 /nfs/dbraw/zinc/25/82/40/569258240.db2.gz FVUCFKULYQPHMM-MDWZMJQESA-N 0 0 432.734 6.878 10 0 IKAERN O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=CC(=O)C[C@@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000048547611 569258352 /nfs/dbraw/zinc/25/83/52/569258352.db2.gz JFSCBCFWBGNZDU-INIZCTEOSA-N 0 0 441.654 5.108 10 0 IKAERN COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000250567162 569271131 /nfs/dbraw/zinc/27/11/31/569271131.db2.gz FPVFEIBTNZKHAV-JLRKQHEISA-N 0 0 433.592 5.727 10 0 IKAERN COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000250567156 569271178 /nfs/dbraw/zinc/27/11/78/569271178.db2.gz FPVFEIBTNZKHAV-ABQHBKHJSA-N 0 0 433.592 5.727 10 0 IKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)Oc5ccccc5)[C@]4(C)CC[C@H]32)C1 ZINC000253537583 569273124 /nfs/dbraw/zinc/27/31/24/569273124.db2.gz RCDZRGVCEBNMCW-XDAACYJISA-N 0 0 436.592 6.103 10 0 IKAERN CC(C)(C)OC(=O)N1CCC(N(C(=O)CCOCc2ccccc2)c2ccccc2)CC1 ZINC000077272671 569293076 /nfs/dbraw/zinc/29/30/76/569293076.db2.gz FGSPHXKQGVSJBL-UHFFFAOYSA-N 0 0 438.568 5.026 10 0 in-vitro IKAERN CCOc1ccc(-c2sc(=S)n3c2n(C(C)C)c(=O)c2ccccc23)cc1OCC ZINC000020378558 569362405 /nfs/dbraw/zinc/36/24/05/569362405.db2.gz ZCWHLVPZRARLKK-UHFFFAOYSA-N 0 0 440.590 6.090 10 0 IKAERN CC(=O)c1c(-c2ccccc2)c2c3n(c(CN(C(C)=O)c4ccc(F)cc4)nn13)CCCC2 ZINC000003199521 569441644 /nfs/dbraw/zinc/44/16/44/569441644.db2.gz UVVPPOIQPXFXIE-UHFFFAOYSA-N 0 0 444.510 5.034 10 0 IKAERN O=C(Nc1ccc(F)cc1F)N1CCc2nc(-c3ccccc3)nc(N3CCCCC3)c2C1 ZINC000035829364 569586794 /nfs/dbraw/zinc/58/67/94/569586794.db2.gz PYZKEDDPNJQALP-UHFFFAOYSA-N 0 0 449.505 5.002 10 0 IKAERN Clc1cccc([C@H](c2ccccc2)N2CCN(Cc3nnc(-c4ccccc4)o3)CC2)c1 ZINC000020177748 569587118 /nfs/dbraw/zinc/58/71/18/569587118.db2.gz HVNJALQCBIMDAN-VWLOTQADSA-N 0 0 444.966 5.297 10 0 IKAERN COCCCN(C(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2)[C@@H](C)c1ccncc1 ZINC000033249173 569587371 /nfs/dbraw/zinc/58/73/71/569587371.db2.gz PWNMZYWUJCLBMK-NRFANRHFSA-N 0 0 446.595 5.220 10 0 IKAERN COc1cc(OC)cc([C@@H](CC(=O)Nc2ccc(F)cc2)c2cnc3n2CCC[C@@H]3C)c1 ZINC000034921169 569587685 /nfs/dbraw/zinc/58/76/85/569587685.db2.gz LEUGEBOEYQLDHK-KSFYIVLOSA-N 0 0 437.515 5.097 10 0 IKAERN CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000005920547 574412655 /nfs/dbraw/zinc/41/26/55/574412655.db2.gz OTEUYHZXIPSMFG-SKWHTKQUSA-N 0 0 428.745 8.415 10 0 endogenous,in-man IKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000028646753 574413986 /nfs/dbraw/zinc/41/39/86/574413986.db2.gz YABASAWVVRQMEU-YBXTVTTCSA-N 0 0 428.745 8.249 10 0 endogenous,in-man IKAERN CCCCCCCCCCCCCCCCCC(=O)[C@@H](C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000100055024 717142229 /nfs/dbraw/zinc/14/22/29/717142229.db2.gz UBHDWYINIGRLNO-DNQXCXABSA-O 0 0 428.678 5.585 10 0 IKAERN CCCCCCCCCCCCCCCCCC(=O)[C@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000100055026 717142412 /nfs/dbraw/zinc/14/24/12/717142412.db2.gz UBHDWYINIGRLNO-ZEQRLZLVSA-O 0 0 428.678 5.585 10 0 IKAERN CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000005705858 290690224 /nfs/dbraw/zinc/69/02/24/290690224.db2.gz KYBLAIAGFNCVHL-PMVHANJISA-N 0 0 444.744 7.220 10 0 biogenic,in-vitro IKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000005925649 291404277 /nfs/dbraw/zinc/40/42/77/291404277.db2.gz SXJVFYZNUGGHRG-GDDJFQTCSA-N 0 0 430.717 6.996 10 0 biogenic,in-man IKAERN CCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CS3)cc1 ZINC000003030175 132260587 /nfs/dbraw/zinc/26/05/87/132260587.db2.gz IVAVGGVDNMQOJF-UHFFFAOYSA-N 0 0 436.508 5.116 10 0 IKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2 ZINC000009673026 132325298 /nfs/dbraw/zinc/32/52/98/132325298.db2.gz XIRRWPNAIPLHBL-YRNRMSPPSA-N 0 0 443.012 5.533 10 0 IKAERN C[C@H]1[C@H](NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)CS3)CCC[C@@H]1C ZINC000009673028 132325339 /nfs/dbraw/zinc/32/53/39/132325339.db2.gz XIRRWPNAIPLHBL-RZQQEMMASA-N 0 0 443.012 5.533 10 0 IKAERN CC(C)(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1cccc2ccccc21 ZINC000020467916 518704124 /nfs/dbraw/zinc/70/41/24/518704124.db2.gz JQSPVXRMELGZEO-UHFFFAOYSA-N 0 0 434.927 6.376 10 0 IKAERN CC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000020467883 518749477 /nfs/dbraw/zinc/74/94/77/518749477.db2.gz OALYJHNGWDSBNV-AWEZNQCLSA-N 0 0 430.589 5.819 10 0 IKAERN CC(C)(C)[C@H]1CCC(=O)[C@H]([C@]2(O)c3ccccc3N(Cc3cccc4ccccc43)C2=O)C1 ZINC000012364955 518970757 /nfs/dbraw/zinc/97/07/57/518970757.db2.gz ATZFDDWHFVQWFV-ZWWHJUMASA-N 0 0 441.571 5.606 10 0 IKAERN CC(C)C(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000035977898 519452541 /nfs/dbraw/zinc/45/25/41/519452541.db2.gz BXYAOIQYNHTBIU-QFIPXVFZSA-N 0 0 433.552 5.043 10 0 IKAERN CCCC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)[C@@H](C)CC ZINC000016487389 519862530 /nfs/dbraw/zinc/86/25/30/519862530.db2.gz YCARCHHAYALUMO-HJPURHCSSA-N 0 0 433.017 5.303 10 0 IKAERN CCCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1)[C@@H](C)CC ZINC000016487390 519862536 /nfs/dbraw/zinc/86/25/36/519862536.db2.gz YCARCHHAYALUMO-QMHKHESXSA-N 0 0 433.017 5.303 10 0 IKAERN CCCCN(C(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1)c1ccccc1 ZINC000020582792 520352084 /nfs/dbraw/zinc/35/20/84/520352084.db2.gz NJDHAMJJMCGOAV-LJQANCHMSA-N 0 0 437.971 5.046 10 0 IKAERN CCCCN(C(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1)c1ccccc1 ZINC000020582788 520354276 /nfs/dbraw/zinc/35/42/76/520354276.db2.gz NJDHAMJJMCGOAV-IBGZPJMESA-N 0 0 437.971 5.046 10 0 IKAERN CCC(=O)N(Cc1cccc(F)c1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C ZINC000035947410 521090562 /nfs/dbraw/zinc/09/05/62/521090562.db2.gz SZBXXHUFWDJHEH-UHFFFAOYSA-N 0 0 439.556 5.144 10 0 IKAERN CCCN(C(=O)CN1CC=C(c2cnn(-c3ccc(C)c(C)c3)c2)CC1)c1ccc(F)cc1 ZINC000035403581 521420138 /nfs/dbraw/zinc/42/01/38/521420138.db2.gz ZZJUZTGAZMETPO-UHFFFAOYSA-N 0 0 446.570 5.161 10 0 IKAERN COc1cc(/C=C2\CCCC(C)(C)[C@@]2(O)Cn2cnc3ccccc32)cc(OC)c1OC ZINC000020568387 521966128 /nfs/dbraw/zinc/96/61/28/521966128.db2.gz VRVLPQHHZHTGSD-UHYFKCDISA-N 0 0 436.552 5.087 10 0 IKAERN COc1cc(CN(C(=O)c2ccc(C)s2)C2CCCC2)ccc1OC[C@H]1CCCCO1 ZINC000012161264 522340460 /nfs/dbraw/zinc/34/04/60/522340460.db2.gz ONFHMRPSSIGSKV-OAQYLSRUSA-N 0 0 443.609 5.598 10 0 IKAERN COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)no1 ZINC000012752930 522561745 /nfs/dbraw/zinc/56/17/45/522561745.db2.gz SSIRUUZKJZBNFP-LJQANCHMSA-N 0 0 430.863 5.032 10 0 IKAERN CC[C@H]1Oc2ccc(NC(=O)C3CCCC3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035882707 523418473 /nfs/dbraw/zinc/41/84/73/523418473.db2.gz UHHXCYAOEZUHHA-BJKOFHAPSA-N 0 0 432.564 5.393 10 0 IKAERN COc1ccc(/C=C\C(=O)Nc2ccccc2NC(=O)/C=C\c2ccc(OC)cc2)cc1 ZINC000033323398 523433392 /nfs/dbraw/zinc/43/33/92/523433392.db2.gz WOCQSKUXJDNENY-WHYMJUELSA-N 0 0 428.488 5.008 10 0 IKAERN COCCCn1c(COC(=O)c2ccc(C)cc2)cs/c1=N\c1cccc(Cl)c1 ZINC000012624765 523498814 /nfs/dbraw/zinc/49/88/14/523498814.db2.gz WATIDKXUOGVTRO-GYHWCHFESA-N 0 0 430.957 5.137 10 0 IKAERN COc1ccc(C(=O)Nc2ccc([C@H]3SCC(=O)N3c3ccc(C)cc3C)cc2)cc1 ZINC000035912191 523754309 /nfs/dbraw/zinc/75/43/09/523754309.db2.gz JYSPSPZHDQIFHE-RUZDIDTESA-N 0 0 432.545 5.343 10 0 IKAERN CC[C@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1F)C(=O)[C@H](C)O2)c1ccccc1 ZINC000035884594 523802638 /nfs/dbraw/zinc/80/26/38/523802638.db2.gz NGWATKRHVDRIKH-MBSDFSHPSA-N 0 0 446.522 5.268 10 0 IKAERN COc1ccc(C2=Nc3ccccc3S[C@H]2CC(=O)Nc2ccccc2OC)cc1F ZINC000021147750 523882366 /nfs/dbraw/zinc/88/23/66/523882366.db2.gz FQSSGUKEDCSTKN-QFIPXVFZSA-N 0 0 436.508 5.467 10 0 IKAERN C[C@H]1CCC[C@H](C)N1Cc1nn2c(nc3c(c2C(F)(F)F)CCc2ccccc2-3)c1Cl ZINC000020569847 524191433 /nfs/dbraw/zinc/19/14/33/524191433.db2.gz UAKGXOPXZFEHAN-KBPBESRZSA-N 0 0 448.920 5.930 10 0 IKAERN Cc1cccc(C(=O)Nc2cc(N3CCCN(Cc4ccccc4)C3=O)ccc2Cl)c1 ZINC000034739647 524216462 /nfs/dbraw/zinc/21/64/62/524216462.db2.gz LXWKXZXLQGKLGT-UHFFFAOYSA-N 0 0 433.939 5.733 10 0 IKAERN Cc1ccc(C2=NO[C@@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)c3ccco3)C2)cc1 ZINC000035835175 524235406 /nfs/dbraw/zinc/23/54/06/524235406.db2.gz XAQKOXADJVQRRR-HXUWFJFHSA-N 0 0 442.437 5.442 10 0 IKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Oc2cccc(C(F)(F)F)c2)c(C)c1 ZINC000012370104 524276642 /nfs/dbraw/zinc/27/66/42/524276642.db2.gz VMKDVFAPQQZMGC-UHFFFAOYSA-N 0 0 444.497 6.392 10 0 IKAERN Cc1ccc(CCC(=O)Nc2ncc(Cc3ccc(Br)c(Cl)c3)s2)o1 ZINC000036639888 524304304 /nfs/dbraw/zinc/30/43/04/524304304.db2.gz OGMLASQQKSQOBY-UHFFFAOYSA-N 0 0 439.762 5.623 10 0 IKAERN COc1ccc(NC(=O)c2ccc(Oc3nccnc3Oc3ccc(C)cc3)cc2)cc1 ZINC000035527702 524637121 /nfs/dbraw/zinc/63/71/21/524637121.db2.gz MLDBFFUXUXPKPS-UHFFFAOYSA-N 0 0 427.460 5.631 10 0 IKAERN Cc1cccc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@@H]2CCCO2)c1Cl ZINC000020418053 524665753 /nfs/dbraw/zinc/66/57/53/524665753.db2.gz SGMPACYGWMEWPM-AWEZNQCLSA-N 0 0 427.372 5.819 10 0 IKAERN COc1ccccc1[C@@H]1c2sc3c(c2CCN1S(=O)(=O)c1cccs1)CCCC3 ZINC000021047296 524763810 /nfs/dbraw/zinc/76/38/10/524763810.db2.gz YRNFVQUJCRIOFQ-OAQYLSRUSA-N 0 0 445.631 5.033 10 0 IKAERN COc1ccccc1[C@H]1c2sc3c(c2CCN1S(=O)(=O)c1cccs1)CCCC3 ZINC000021047290 524818938 /nfs/dbraw/zinc/81/89/38/524818938.db2.gz YRNFVQUJCRIOFQ-NRFANRHFSA-N 0 0 445.631 5.033 10 0 IKAERN COc1ccc([C@@H]2CC(=O)c3cc(-c4nc(-c5ccc(F)cc5)cs4)c(=O)[nH]c3C2)cc1 ZINC000021365798 525239130 /nfs/dbraw/zinc/23/91/30/525239130.db2.gz OXDUEFBHVWTRAM-INIZCTEOSA-N 0 0 446.503 5.226 10 0 IKAERN Cc1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Cl ZINC000012403297 525266495 /nfs/dbraw/zinc/26/64/95/525266495.db2.gz PKEJDACUVMQPME-UHFFFAOYSA-N 0 0 431.772 5.627 10 0 IKAERN C[C@H](NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000017096399 525277083 /nfs/dbraw/zinc/27/70/83/525277083.db2.gz UQZJJTCITRBARF-KRWDZBQOSA-N 0 0 429.416 6.631 10 0 IKAERN Cc1ccc(NCc2nnc(SCc3nc4cc(C)ccc4[nH]3)n2-c2ccccc2)cc1 ZINC000020367888 525289620 /nfs/dbraw/zinc/28/96/20/525289620.db2.gz CBNXJQZYGRUSMO-UHFFFAOYSA-N 0 0 440.576 5.665 10 0 IKAERN Cc1[nH]c2ccc(C(=O)N3CCC(n4c(C5CCC5)nc5cccnc54)CC3)cc2c1C ZINC000012247147 525421848 /nfs/dbraw/zinc/42/18/48/525421848.db2.gz UTXBXADNROPQMG-UHFFFAOYSA-N 0 0 427.552 5.274 10 0 IKAERN C[C@@]12C=C(c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C[C@@H](C1)c1ccc(O)cc1O2 ZINC000014610498 525910763 /nfs/dbraw/zinc/91/07/63/525910763.db2.gz ZVTKGVROAGDVCH-OQRWROFFSA-N 0 0 442.467 6.034 10 0 biogenic IKAERN COc1cccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccc(F)cc1Cl ZINC000020876247 526022940 /nfs/dbraw/zinc/02/29/40/526022940.db2.gz ZWXCOGVEWHRMOC-UHFFFAOYSA-N 0 0 429.875 5.055 10 0 IKAERN Cc1ccc2nc(N3CCCCCC3)c(CN(C[C@H]3CCCO3)C(=O)c3ccco3)cc2c1 ZINC000014987289 526252316 /nfs/dbraw/zinc/25/23/16/526252316.db2.gz OJMLZCXVGPOKMF-HSZRJFAPSA-N 0 0 447.579 5.338 10 0 IKAERN Fc1ccc(Cn2c3ccccc3nc2SCc2cc3c(cc2Cl)OCO3)cc1 ZINC000001004212 526347321 /nfs/dbraw/zinc/34/73/21/526347321.db2.gz CDTFLNXFXUMORI-UHFFFAOYSA-N 0 0 426.900 5.898 10 0 IKAERN O=C(CCCCCCCC(=O)Nc1cccc2ccccc21)Nc1cccc2ccccc21 ZINC000012403745 526422324 /nfs/dbraw/zinc/42/23/24/526422324.db2.gz KXDJCMRXZSNQSA-UHFFFAOYSA-N 0 0 438.571 7.301 10 0 IKAERN O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCc2ccccc2F)cc1)C1CCCC1 ZINC000012207143 526727686 /nfs/dbraw/zinc/72/76/86/526727686.db2.gz XQCZGHJEJKYBBY-UHFFFAOYSA-N 0 0 447.506 5.718 10 0 IKAERN Cc1oc(-c2ccc(NC(=O)c3ccoc3)cc2)nc1CNC(=O)[C@H]1CC12CCCCC2 ZINC000012130889 526732615 /nfs/dbraw/zinc/73/26/15/526732615.db2.gz CLIAGJAIACKDLZ-HXUWFJFHSA-N 0 0 433.508 5.082 10 0 IKAERN Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)Cc1cccc(Cl)c1 ZINC000012052814 526734053 /nfs/dbraw/zinc/73/40/53/526734053.db2.gz VBLQBUOBAKSGCL-UHFFFAOYSA-N 0 0 439.943 5.147 10 0 IKAERN O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1cccc(OC[C@H]2CCOC2)c1)C1CC1 ZINC000012050813 526744644 /nfs/dbraw/zinc/74/46/44/526744644.db2.gz NBEZHPFIUUDDKR-NRFANRHFSA-N 0 0 445.534 5.713 10 0 IKAERN O=C(NCc1ccncc1)c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21 ZINC000034833790 526794816 /nfs/dbraw/zinc/79/48/16/526794816.db2.gz HLZHXVLCZJTLBM-UHFFFAOYSA-N 0 0 439.906 5.042 10 0 IKAERN O=C(c1ccccc1Cl)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 ZINC000012454999 526802240 /nfs/dbraw/zinc/80/22/40/526802240.db2.gz NGYKBERTFPZSEV-UHFFFAOYSA-N 0 0 448.929 5.292 10 0 IKAERN Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1ccccc1Cl ZINC000036639805 526976359 /nfs/dbraw/zinc/97/63/59/526976359.db2.gz GFSSRLGTAFEZEM-UHFFFAOYSA-N 0 0 436.964 6.527 10 0 IKAERN Cc1nc(NC(=O)c2ccc(COc3ccccc3)o2)sc1Cc1ccc(Cl)cc1 ZINC000036639916 526991774 /nfs/dbraw/zinc/99/17/74/526991774.db2.gz PZCHFVCNWJFXMO-UHFFFAOYSA-N 0 0 438.936 6.120 10 0 IKAERN Cc1nc(NC(=O)c2ccc(COc3ccccc3)o2)sc1Cc1ccccc1Cl ZINC000036639918 526992327 /nfs/dbraw/zinc/99/23/27/526992327.db2.gz PJOUZIVVNLZCGY-UHFFFAOYSA-N 0 0 438.936 6.120 10 0 IKAERN Cc1nc(NC(=O)c2cc3ccccc3o2)sc1Cc1cccc(Br)c1 ZINC000036639772 526992630 /nfs/dbraw/zinc/99/26/30/526992630.db2.gz IJHKPNWLMGUFEI-UHFFFAOYSA-N 0 0 427.323 5.803 10 0 IKAERN O=C(C[C@@H](c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCCCC1 ZINC000033632782 527098957 /nfs/dbraw/zinc/09/89/57/527098957.db2.gz LTZSODAMEFOUGK-HSZRJFAPSA-N 0 0 446.591 6.425 10 0 IKAERN O=C(Nc1cc(F)ccc1F)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1 ZINC000020415105 527125408 /nfs/dbraw/zinc/12/54/08/527125408.db2.gz ISDABRBHPPUGRW-UHFFFAOYSA-N 0 0 442.466 5.117 10 0 IKAERN O=Cc1cc(Br)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000035669579 527143659 /nfs/dbraw/zinc/14/36/59/527143659.db2.gz GLNFQIYZJSZGFF-UHFFFAOYSA-N 0 0 438.930 5.910 10 0 IKAERN O=C(Nc1ccc(Cl)cc1Cl)c1cc(Br)c(Br)s1 ZINC000014495477 527184158 /nfs/dbraw/zinc/18/41/58/527184158.db2.gz JVXPIVUFMVVOKW-UHFFFAOYSA-N 0 0 429.948 5.832 10 0 IKAERN O=C(Nc1ccc([C@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1 ZINC000035927017 527259175 /nfs/dbraw/zinc/25/91/75/527259175.db2.gz SNIYWZZZJOCLRC-OAQYLSRUSA-N 0 0 434.483 5.613 10 0 IKAERN O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)[C@@H]2CC23CCC3)CC1 ZINC000011933334 527307169 /nfs/dbraw/zinc/30/71/69/527307169.db2.gz YMJIRKZOIUTTFH-QFIPXVFZSA-N 0 0 427.548 5.202 10 0 IKAERN O=c1/c(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)sc2nc3ccccc3n12 ZINC000033349891 527435098 /nfs/dbraw/zinc/43/50/98/527435098.db2.gz AOGFJLFVTXTKCL-YDZHTSKRSA-N 0 0 441.943 5.113 10 0 IKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1cccnc1 ZINC000020617844 527464067 /nfs/dbraw/zinc/46/40/67/527464067.db2.gz GLCYNNCDHKUUQL-UHFFFAOYSA-N 0 0 435.961 5.809 10 0 IKAERN O=c1c2ccccc2nc(/C=C\c2cccc(Br)c2)n1-c1ccccc1Cl ZINC000033423899 527465252 /nfs/dbraw/zinc/46/52/52/527465252.db2.gz UCIABARSJMMPPG-SEYXRHQNSA-N 0 0 437.724 5.972 10 0 IKAERN OCc1ccc([C@H](O)C[C@H](O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 ZINC000034159633 527635168 /nfs/dbraw/zinc/63/51/68/527635168.db2.gz UTLBVMNTOXSISR-XZOQPEGZSA-N 0 0 447.556 5.078 10 0 IKAERN C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)CO ZINC000253590165 574421589 /nfs/dbraw/zinc/42/15/89/574421589.db2.gz QWFPQDGDUOGOJF-KMXOOKNRSA-N 0 0 438.696 7.436 10 0 endogenous,in-man IKAERN C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C)CO ZINC000253590167 574421592 /nfs/dbraw/zinc/42/15/92/574421592.db2.gz QWFPQDGDUOGOJF-RHGFCAGTSA-N 0 0 438.696 7.436 10 0 endogenous,in-man IKAERN O=C(Oc1c2cccc3c4c(n(c32)c(=O)c1-c1ccccc1)CCCC4)c1cccs1 ZINC000001043137 555610157 /nfs/dbraw/zinc/61/01/57/555610157.db2.gz KJPUNMILFZSBIW-UHFFFAOYSA-N 0 0 425.509 5.717 10 0 IKAERN Cc1cc(C(=O)Nc2ccc(Cl)cc2Cl)n(Cc2cccc(C(F)(F)F)c2)n1 ZINC000001324172 555690003 /nfs/dbraw/zinc/69/00/03/555690003.db2.gz SNJTZYRFPNFWJR-UHFFFAOYSA-N 0 0 428.241 5.818 10 0 IKAERN O=c1cc(-c2ccc(OCc3ccccc3)c(COc3ccccc3)c2)oc2ccccc12 ZINC000002131383 555746301 /nfs/dbraw/zinc/74/63/01/555746301.db2.gz OILDWDMCFIDKDQ-UHFFFAOYSA-N 0 0 434.491 6.618 10 0 IKAERN COc1ccc(NC(=O)[C@H]2C[C@@H](c3ccccc3)CN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000034708929 555823498 /nfs/dbraw/zinc/82/34/98/555823498.db2.gz JEAJVQQPZMJGGB-RTWAWAEBSA-N 0 0 448.950 5.233 10 0 IKAERN COc1cc(-c2nc(C(=O)NCC(C)C)cs2)ccc1OCc1cc(F)ccc1F ZINC000034712536 555825790 /nfs/dbraw/zinc/82/57/90/555825790.db2.gz JQWPACFYYPYXMB-UHFFFAOYSA-N 0 0 432.492 5.062 10 0 IKAERN CCN(CC)C(=O)c1csc(-c2ccc(OCc3ccccc3Cl)cc2Cl)n1 ZINC000034713132 555826070 /nfs/dbraw/zinc/82/60/70/555826070.db2.gz CMLSVOCDMVIWRT-UHFFFAOYSA-N 0 0 435.376 6.178 10 0 IKAERN O=C(NCC1CC1)c1csc(-c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1 ZINC000034717461 555867890 /nfs/dbraw/zinc/86/78/90/555867890.db2.gz KYPNOXAZOIYDRY-UHFFFAOYSA-N 0 0 433.360 5.836 10 0 IKAERN CCCOC(=O)c1cc(-c2cc(C(=O)OCCC)c3ccccc3n2)nc2ccccc21 ZINC000003121911 555889107 /nfs/dbraw/zinc/88/91/07/555889107.db2.gz WRCNLWQQTJPQAS-UHFFFAOYSA-N 0 0 428.488 5.584 10 0 IKAERN Fc1ccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2cccs2)CC3)cc1F ZINC000034755535 555900447 /nfs/dbraw/zinc/90/04/47/555900447.db2.gz GWTNGZXNZRXNML-UHFFFAOYSA-N 0 0 442.535 5.157 10 0 IKAERN CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(Cc2cccs2)CC3)CC1 ZINC000034755740 555901125 /nfs/dbraw/zinc/90/11/25/555901125.db2.gz ZCBUBYJRUYRXPE-UHFFFAOYSA-N 0 0 438.572 5.264 10 0 IKAERN COc1cc([C@@H]2SCCN2C(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1 ZINC000034914812 555929882 /nfs/dbraw/zinc/92/98/82/555929882.db2.gz NETFZQFYAOQLBW-VWLOTQADSA-N 0 0 448.588 6.171 10 0 IKAERN CO[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004283906 555982801 /nfs/dbraw/zinc/98/28/01/555982801.db2.gz QTDLREJYMFIJBR-QUYLDEAFSA-N 0 0 448.559 5.134 10 0 in-vitro IKAERN CC1(C)CC[C@]2(CO)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 ZINC000005424862 556052309 /nfs/dbraw/zinc/05/23/09/556052309.db2.gz RJAKLUPHSBOQNU-GCHNNGBASA-N 0 0 442.728 7.141 10 0 biogenic IKAERN O=C(Nc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000006251837 556082855 /nfs/dbraw/zinc/08/28/55/556082855.db2.gz MWSYZAOEXJSFIT-UHFFFAOYSA-N 0 0 432.608 5.996 10 0 IKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccccc1F ZINC000013720415 556289314 /nfs/dbraw/zinc/28/93/14/556289314.db2.gz NSQLLOXLJSUDQW-UHFFFAOYSA-N 0 0 430.317 5.466 10 0 IKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013720371 556289363 /nfs/dbraw/zinc/28/93/63/556289363.db2.gz AREMDCOHRJWEGQ-UHFFFAOYSA-N 0 0 446.772 5.980 10 0 IKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000013720737 556289624 /nfs/dbraw/zinc/28/96/24/556289624.db2.gz JTMLUSYOPOAZLE-UHFFFAOYSA-N 0 0 426.354 5.635 10 0 IKAERN CCOc1cccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccccc1Cl ZINC000013729795 556294854 /nfs/dbraw/zinc/29/48/54/556294854.db2.gz WETGRMHTZAVFNY-UHFFFAOYSA-N 0 0 425.912 5.306 10 0 IKAERN Cc1cc2cc(C(=O)N3CCC[C@@H](C(=O)Nc4ccc(-c5ccco5)cc4)C3)ccc2o1 ZINC000011774212 556350726 /nfs/dbraw/zinc/35/07/26/556350726.db2.gz ICLOOEVLGWIMSW-HXUWFJFHSA-N 0 0 428.488 5.492 10 0 IKAERN COc1cccc([C@H]2CCN(Cc3cc4c(c(OC)c3)OCO4)c3ccccc3S2)c1 ZINC000011787206 556353790 /nfs/dbraw/zinc/35/37/90/556353790.db2.gz TXPBSVKITWYJGM-HSZRJFAPSA-N 0 0 435.545 5.676 10 0 IKAERN CC[C@@H](C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)CC(C)(C)C ZINC000004346368 556408342 /nfs/dbraw/zinc/40/83/42/556408342.db2.gz VBZDHZJTDWBQHV-GOSISDBHSA-N 0 0 432.605 5.479 10 0 IKAERN Cc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)c(NC(=O)C2CCC2)c1 ZINC000034735601 556581750 /nfs/dbraw/zinc/58/17/50/556581750.db2.gz KFJZXTCMDQRHAA-UHFFFAOYSA-N 0 0 445.485 5.585 10 0 IKAERN Cc1cccc(CN(Cc2nc(C(=O)NC3CC3)co2)Cc2cccc(C(F)(F)F)c2)c1 ZINC000036065525 556592237 /nfs/dbraw/zinc/59/22/37/556592237.db2.gz UWXBKTVSPCKWMQ-UHFFFAOYSA-N 0 0 443.469 5.096 10 0 IKAERN N#C/C(=C\c1ccc(-c2ccccc2Br)o1)C(=O)Nc1cccc2ccccc21 ZINC000001510807 556652619 /nfs/dbraw/zinc/65/26/19/556652619.db2.gz ZFHVTUZLZXNMLM-SAPNQHFASA-N 0 0 443.300 6.408 10 0 IKAERN CC1=CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000073257568 556660547 /nfs/dbraw/zinc/66/05/47/556660547.db2.gz BNHIQKVOPNHQKO-ZPWDLUOLSA-N 0 0 442.728 6.996 10 0 biogenic IKAERN Cc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)Nc3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000001153582 556691398 /nfs/dbraw/zinc/69/13/98/556691398.db2.gz MDNOJTASHHICHT-GPSDDGMOSA-N 0 0 439.540 5.060 10 0 IKAERN CCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1c1ccc(Cl)c(Cl)c1 ZINC000138292509 556700701 /nfs/dbraw/zinc/70/07/01/556700701.db2.gz QNXQIEXQGLIJBX-PCCBWWKXSA-N 0 0 447.362 5.642 10 0 IKAERN COc1ccc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)c(OC)c1 ZINC000058899682 556792840 /nfs/dbraw/zinc/79/28/40/556792840.db2.gz LSZSFZDFOZFVJM-MMEGZAERSA-N 0 0 441.571 6.239 10 0 IKAERN Cc1oc2nc(C)nc(N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2c1C ZINC000033252498 556893128 /nfs/dbraw/zinc/89/31/28/556893128.db2.gz TVINWACUSMDMBW-UHFFFAOYSA-N 0 0 432.446 5.022 10 0 IKAERN CCOc1ccc(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCCO)cc1 ZINC000020176312 556995132 /nfs/dbraw/zinc/99/51/32/556995132.db2.gz QZGOWLULVQDXSM-RQZHXJHFSA-N 0 0 436.621 6.278 10 0 IKAERN CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(Br)cc4)c3)nc2c1 ZINC000020213278 556999112 /nfs/dbraw/zinc/99/91/12/556999112.db2.gz BVLPJWWZJPXDHZ-UHFFFAOYSA-N 0 0 435.321 6.380 10 0 IKAERN COc1ccc(OC)c(CN(Cc2ccccc2)C(=S)Nc2cccc(Cl)c2)c1 ZINC000020228895 557001386 /nfs/dbraw/zinc/00/13/86/557001386.db2.gz KKROFQHVFYBBBL-UHFFFAOYSA-N 0 0 426.969 5.756 10 0 IKAERN COc1cc(NC(=S)N(Cc2c(F)cccc2Cl)C[C@H]2CCCO2)ccc1Cl ZINC000020228440 557001389 /nfs/dbraw/zinc/00/13/89/557001389.db2.gz PCNAVIKWRDWQPU-CQSZACIVSA-N 0 0 443.371 5.519 10 0 IKAERN COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2cc(C)ccc2Cl)cc1 ZINC000020357219 557011286 /nfs/dbraw/zinc/01/12/86/557011286.db2.gz JTJHWWKCHCWXOZ-UHFFFAOYSA-N 0 0 440.996 6.065 10 0 IKAERN COc1cccc(CN(Cc2ccccc2)C(=S)Nc2cc(C)ccc2Cl)c1OC ZINC000020357221 557011395 /nfs/dbraw/zinc/01/13/95/557011395.db2.gz FTBNTOMSTWXHOI-UHFFFAOYSA-N 0 0 440.996 6.065 10 0 IKAERN Cc1ccc(CN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)o1 ZINC000020407460 557013695 /nfs/dbraw/zinc/01/36/95/557013695.db2.gz YOBCBCLFMFEDIJ-UHFFFAOYSA-N 0 0 428.863 6.252 10 0 IKAERN Cc1nc([C@@H](Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)ccc1F ZINC000091301540 557140910 /nfs/dbraw/zinc/14/09/10/557140910.db2.gz RWXCRJBBOPMPRT-VWLOTQADSA-N 0 0 448.434 6.991 10 0 IKAERN Cc1nc([C@H](Nc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)ccc1F ZINC000091301541 557140968 /nfs/dbraw/zinc/14/09/68/557140968.db2.gz RWXCRJBBOPMPRT-RUZDIDTESA-N 0 0 448.434 6.991 10 0 IKAERN O=C1c2ccc(OCc3ccccc3)cc2OC[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000095081486 557155998 /nfs/dbraw/zinc/15/59/98/557155998.db2.gz KJZKIDOBXGHCEL-HHHXNRCGSA-N 0 0 436.507 6.204 10 0 IKAERN CCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1 ZINC000100208376 557247844 /nfs/dbraw/zinc/24/78/44/557247844.db2.gz QNXQIEXQGLIJBX-ACRUOGEOSA-N 0 0 447.362 5.642 10 0 IKAERN Clc1ccc(-c2cs/c(=N/Cc3ccccc3)n2CCc2c[nH]c3ccccc23)cc1 ZINC000101379352 557292235 /nfs/dbraw/zinc/29/22/35/557292235.db2.gz ZMIVPDJAGRPXJE-PBBVDAKRSA-N 0 0 444.003 6.695 10 0 IKAERN CCCCCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2ON1c1ccc(Cl)c(Cl)c1 ZINC000102924745 557310040 /nfs/dbraw/zinc/31/00/40/557310040.db2.gz QNXQIEXQGLIJBX-PWRODBHTSA-N 0 0 447.362 5.642 10 0 IKAERN COc1ccc(C(=O)N2CCS[C@@H]2c2cccc(OCc3ccccc3)c2)c(OC)c1 ZINC000033540941 557409316 /nfs/dbraw/zinc/40/93/16/557409316.db2.gz OMNGSQGIZYHMLC-RUZDIDTESA-N 0 0 435.545 5.171 10 0 IKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000034630695 560086932 /nfs/dbraw/zinc/08/69/32/560086932.db2.gz YABASAWVVRQMEU-IAWHQMGRSA-N 0 0 428.745 8.249 10 0 biogenic,in-vitro IKAERN CN(C(=O)CC(NC(=O)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000002172782 562926075 /nfs/dbraw/zinc/92/60/75/562926075.db2.gz RFNGVSOGSPKMMW-UHFFFAOYSA-N 0 0 434.539 5.413 10 0 IKAERN CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1 ZINC000003994929 562940637 /nfs/dbraw/zinc/94/06/37/562940637.db2.gz FJNJHZQMQRVZEE-GOSISDBHSA-N 0 0 442.140 5.156 10 0 in-vitro IKAERN Cc1nn2c(ncc(C(=O)Nc3ccc(Br)c(C)c3)c2C)c1-c1ccccc1 ZINC000008603333 562956022 /nfs/dbraw/zinc/95/60/22/562956022.db2.gz XNOOPPDOUZYFSD-UHFFFAOYSA-N 0 0 435.325 5.336 10 0 aggregator IKAERN COc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)c1 ZINC000009433391 562970942 /nfs/dbraw/zinc/97/09/42/562970942.db2.gz MOIFUHFDERUUTH-DNQXCXABSA-N 0 0 446.572 5.619 10 0 IKAERN CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1 ZINC000011325690 562978781 /nfs/dbraw/zinc/97/87/81/562978781.db2.gz WQTIHJORCCUQBO-BJKOFHAPSA-N 0 0 449.591 5.290 10 0 in-vitro IKAERN C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1 ZINC000013490212 562990148 /nfs/dbraw/zinc/99/01/48/562990148.db2.gz QEINCZRZFQRACL-SZNDQCEHSA-N 0 0 446.419 6.576 10 0 IKAERN COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)cc3O2)ccc1O ZINC000015122023 563017573 /nfs/dbraw/zinc/01/75/73/563017573.db2.gz PMKNILHJZILHLN-AGBQBWRISA-N 0 0 438.520 5.754 10 0 IKAERN O=C(Nc1cccc(-c2cncc3ccccc32)c1)c1ccccc1NCc1ccncc1 ZINC000027644428 563045057 /nfs/dbraw/zinc/04/50/57/563045057.db2.gz IGMQBINYIPIDJQ-UHFFFAOYSA-N 0 0 430.511 6.161 10 0 IKAERN CCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1 ZINC000028366290 563053604 /nfs/dbraw/zinc/05/36/04/563053604.db2.gz HYJLIXWTCISMIN-UHFFFAOYSA-N 0 0 432.351 6.309 10 0 IKAERN O=C(Nc1cccc2cnccc21)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1ccccc1 ZINC000028959177 563070622 /nfs/dbraw/zinc/07/06/22/563070622.db2.gz FXFUGZJVGIYTPJ-RSXGOPAZSA-N 0 0 425.507 5.837 10 0 IKAERN CCOP(=O)(OCC)C(Cl)(CCCc1ccccc1)P(=O)(OCC)OCC ZINC000029221962 563076817 /nfs/dbraw/zinc/07/68/17/563076817.db2.gz TVVDUIGAUYDJCA-UHFFFAOYSA-N 0 0 440.841 6.434 10 0 IKAERN CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2 ZINC000040414308 563102027 /nfs/dbraw/zinc/10/20/27/563102027.db2.gz OHOQFGDSEWQDAX-UHFFFAOYSA-N 0 0 438.955 6.643 10 0 in-vivo IKAERN O=C(CSc1nc2cc(Cl)ccc2o1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000043122193 563118977 /nfs/dbraw/zinc/11/89/77/563118977.db2.gz SBQMEVINZAIOEU-NRFANRHFSA-N 0 0 447.947 5.951 10 0 IKAERN COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1ccc(Br)cc1 ZINC000045256631 563127332 /nfs/dbraw/zinc/12/73/32/563127332.db2.gz FJXHQJTYKKPMGO-ZIAGYGMSSA-N 0 0 434.765 5.709 10 0 IKAERN Cc1cc2nc(-c3ccccc3)c(N3CCN(C(=O)c4ccccc4C)CC3)nc2cc1C ZINC000025142236 568639947 /nfs/dbraw/zinc/63/99/47/568639947.db2.gz MQFKCWDDPZNLFO-UHFFFAOYSA-N 0 0 436.559 5.184 10 0 IKAERN CCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1 ZINC000016497157 568919505 /nfs/dbraw/zinc/91/95/05/568919505.db2.gz NSEAYFUZTSFXPX-SFQUDFHCSA-N 0 0 428.467 5.124 10 0 IKAERN Cc1cccc(-c2nnc(NC(=O)[C@H](NC(=O)c3ccc4ccccc4c3)C(C)C)s2)c1 ZINC000016614347 568925865 /nfs/dbraw/zinc/92/58/65/568925865.db2.gz CQNRICKQQVAXQX-OAQYLSRUSA-N 0 0 444.560 5.060 10 0 IKAERN CN(C)c1cccc(C(=O)Nc2ccc3c(c2)Sc2ccccc2C(=O)N3C2CC2)c1 ZINC000064666702 568942973 /nfs/dbraw/zinc/94/29/73/568942973.db2.gz GTXMWVORPWMGPB-UHFFFAOYSA-N 0 0 429.545 5.279 10 0 IKAERN CC[C@@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccccc1 ZINC000036114950 568955439 /nfs/dbraw/zinc/95/54/39/568955439.db2.gz UYGZEXFKUFJIHL-QGZVFWFLSA-N 0 0 440.565 5.180 10 0 IKAERN CC(=O)Nc1ccc(-c2c(-c3ccccc3F)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1 ZINC000036124985 568958863 /nfs/dbraw/zinc/95/88/63/568958863.db2.gz DBCTWGHSESKZAQ-UHFFFAOYSA-N 0 0 447.441 5.368 10 0 IKAERN CC1(C)CN(C(=O)Nc2ccccc2)[C@@]2(S1)c1ccccc1N(Cc1ccccc1)C2=O ZINC000036151838 568963281 /nfs/dbraw/zinc/96/32/81/568963281.db2.gz GPRMRUMNNSLVHM-AREMUKBSSA-N 0 0 443.572 5.446 10 0 IKAERN CCOc1ccc(CCNC(=O)C2=Cc3sc4c(c3CS2)CCCC4)cc1OCC ZINC000009211389 569175986 /nfs/dbraw/zinc/17/59/86/569175986.db2.gz PYCZFKRYDDGKFB-UHFFFAOYSA-N 0 0 443.634 5.371 10 0 IKAERN COc1cc(OC)c([C@H]2c3cccn3CCCN2Cc2cccc(Cl)c2)cc1OC ZINC000037523578 569198611 /nfs/dbraw/zinc/19/86/11/569198611.db2.gz HFXPOZMLPOLWGR-DEOSSOPVSA-N 0 0 426.944 5.163 10 0 IKAERN O=C(Nc1cccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)c1)OCc1ccccc1 ZINC000037543541 569199535 /nfs/dbraw/zinc/19/95/35/569199535.db2.gz KURWXTDOVIJYAE-UHFFFAOYSA-N 0 0 449.938 5.921 10 0 IKAERN COc1cccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc(F)cc3F)CC2)c1 ZINC000037587982 569202075 /nfs/dbraw/zinc/20/20/75/569202075.db2.gz XMOKWHRJZNVBBV-UHFFFAOYSA-N 0 0 436.502 5.285 10 0 IKAERN CC(C)(C)OC(=O)Nc1ccccc1OCCOc1ccccc1NC(=O)OC(C)(C)C ZINC000642881912 569208103 /nfs/dbraw/zinc/20/81/03/569208103.db2.gz DGWUOUOPAFEZMP-UHFFFAOYSA-N 0 0 444.528 5.838 10 0 IKAERN CC(C)c1cc(Br)c2ccc3c4c(ccc1c24)c(Br)cc3C(C)C ZINC000114419621 569253759 /nfs/dbraw/zinc/25/37/59/569253759.db2.gz NNVZVNMCMRPEND-UHFFFAOYSA-N 0 0 444.210 8.356 10 0 IKAERN O=C(OCc1ccccc1)N1CCC(C2CCN(C(=O)OCc3ccccc3)CC2)CC1 ZINC000224015016 569256380 /nfs/dbraw/zinc/25/63/80/569256380.db2.gz FXYFSXSVGRNODQ-UHFFFAOYSA-N 0 0 436.552 5.084 10 0 IKAERN Cc1c(C(C)c2c(C)n(C)n(-c3ccccc3)c2=S)c(=S)n(-c2ccccc2)n1C ZINC000032107001 569257452 /nfs/dbraw/zinc/25/74/52/569257452.db2.gz KLMDUSANPYJSON-UHFFFAOYSA-N 0 0 434.634 6.173 10 0 IKAERN COc1ccc(C(=O)c2c(-c3ccccc3)c(C(C)=O)c3cc(-c4ccccc4)ncn32)cc1 ZINC000048523525 569257990 /nfs/dbraw/zinc/25/79/90/569257990.db2.gz VQWLKBSSHZZBIM-UHFFFAOYSA-N 0 0 446.506 6.111 10 0 IKAERN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1 ZINC000048523941 569258000 /nfs/dbraw/zinc/25/80/00/569258000.db2.gz SWVUTCGLHLKLGO-QFIPXVFZSA-N 0 0 438.524 5.075 10 0 IKAERN CCCCCOc1cccc(NC(=O)O[C@@H](CN2CCCCC2)NC2CCCCC2)c1 ZINC000048523383 569258010 /nfs/dbraw/zinc/25/80/10/569258010.db2.gz LBKQFUNCWHMYHW-DEOSSOPVSA-N 0 0 431.621 5.538 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccc(Cl)cc1Cl ZINC000048544647 569258047 /nfs/dbraw/zinc/25/80/47/569258047.db2.gz PVFYXLVKAGLWCH-JXMROGBWSA-N 0 0 426.221 6.924 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)c1OCc1ccccc1 ZINC000048544929 569258055 /nfs/dbraw/zinc/25/80/55/569258055.db2.gz LEWSJCMIAFEJJA-CCEZHUSRSA-N 0 0 427.422 5.945 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1ccc(Cl)cc1Cl ZINC000048534504 569258059 /nfs/dbraw/zinc/25/80/59/569258059.db2.gz ONSFUPHWDPNNTQ-XBXARRHUSA-N 0 0 437.666 6.467 10 0 IKAERN CC1=C(C#N)[C@@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048534234 569258074 /nfs/dbraw/zinc/25/80/74/569258074.db2.gz IIOSEDKGIUQCRZ-NRFANRHFSA-N 0 0 427.331 6.381 10 0 IKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cs1 ZINC000048534506 569258134 /nfs/dbraw/zinc/25/81/34/569258134.db2.gz GUUSRDWAOZUDOO-UHFFFAOYSA-N 0 0 434.399 5.484 10 0 IKAERN COc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc1Cl ZINC000048534511 569258080 /nfs/dbraw/zinc/25/80/80/569258080.db2.gz VNEIHEFBDYMXFH-WEVVVXLNSA-N 0 0 433.247 5.822 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)ccc1OCc1ccc(F)cc1 ZINC000048545977 569258203 /nfs/dbraw/zinc/25/82/03/569258203.db2.gz USERUNWYOGHRCW-XYOKQWHBSA-N 0 0 446.305 6.372 10 0 IKAERN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1ccccc1C(F)(F)F ZINC000048545319 569258238 /nfs/dbraw/zinc/25/82/38/569258238.db2.gz IXVPNCGOUGJUPP-NTEUORMPSA-N 0 0 431.841 6.590 10 0 IKAERN O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1=CC(=O)C[C@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000048547613 569258276 /nfs/dbraw/zinc/25/82/76/569258276.db2.gz JFSCBCFWBGNZDU-MRXNPFEDSA-N 0 0 441.654 5.108 10 0 IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@H](O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]2C1 ZINC000247939267 569270212 /nfs/dbraw/zinc/27/02/12/569270212.db2.gz UBUHIKQRNDOKCZ-DYMFVAKYSA-N 0 0 442.728 7.140 10 0 IKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)Oc5ccccc5)[C@]4(C)CC[C@H]32)C1 ZINC000253537582 569273110 /nfs/dbraw/zinc/27/31/10/569273110.db2.gz RCDZRGVCEBNMCW-BHCFXTQQSA-N 0 0 436.592 6.103 10 0 IKAERN CC[C@H](CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000253532959 569273158 /nfs/dbraw/zinc/27/31/58/569273158.db2.gz GSNYNPKRIFCZGN-DOCYQNPNSA-N 0 0 446.716 5.966 10 0 IKAERN CCOc1ccc(N=C(C(=C(Cl)C(Cl)Cl)[N+](=O)[O-])n2nc(C)cc2C)cc1 ZINC000027571390 569273561 /nfs/dbraw/zinc/27/35/61/569273561.db2.gz IVXRBGBFZZQKCH-BMRADRMJSA-N 0 0 431.707 5.299 10 0 IKAERN Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)Nc4cccc(Cl)c4)cc32)cc1 ZINC000013355848 569313513 /nfs/dbraw/zinc/31/35/13/569313513.db2.gz ALKOHNXAZVYWFL-UHFFFAOYSA-N 0 0 441.940 5.044 10 0 IKAERN Cc1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000009969685 569576106 /nfs/dbraw/zinc/57/61/06/569576106.db2.gz YEZFVCREGGSCGZ-HSZRJFAPSA-N 0 0 439.784 7.075 10 0 IKAERN CCC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1 ZINC000033130345 569587340 /nfs/dbraw/zinc/58/73/40/569587340.db2.gz GLUWGTSFLUTWDO-UHFFFAOYSA-N 0 0 438.325 5.420 10 0 IKAERN CC1(C)CC[C@]2(C)CC=C3[C@](C)(CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]2C1 ZINC000248330745 571854110 /nfs/dbraw/zinc/85/41/10/571854110.db2.gz GGGUGZHBAOMSFJ-GZKVJJNNSA-N 0 0 426.729 8.169 10 0 endogenous,in-man IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 ZINC000135863078 291398366 /nfs/dbraw/zinc/39/83/66/291398366.db2.gz JYNBNJRQZZSLPN-NYVWVNPOSA-N 0 0 442.728 7.140 10 0 biogenic IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013983826 291398407 /nfs/dbraw/zinc/39/84/07/291398407.db2.gz NTWLPZMPTFQYQI-FLZFTVBESA-N 0 0 442.728 7.141 10 0 biogenic,in-vitro IKAERN CC[C@H](C)C(=O)c1c2oc3c(c2c(O)c(C)c1O)c(O)c(C)c(O)c3C(=O)CC(C)C ZINC000000897895 291404287 /nfs/dbraw/zinc/40/42/87/291404287.db2.gz VQBYYZVWUPSKDT-JTQLQIEISA-N 0 0 428.481 5.483 10 0 biogenic,in-vitro IKAERN CC(C)(C)[C@H]1CCC(=O)[C@H]([C@]2(O)c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)C1 ZINC000012364944 518971838 /nfs/dbraw/zinc/97/18/38/518971838.db2.gz KWLHNLSVNFCTMO-WVFSIPRWSA-N 0 0 425.956 5.106 10 0 IKAERN C=Cc1ccc(CN2c3ccccc3[C@@H](Sc3ccccc3)c3ccccc3C2=O)cc1 ZINC000020985335 519317465 /nfs/dbraw/zinc/31/74/65/519317465.db2.gz SHOBFKHUEJZUFD-NDEPHWFRSA-N 0 0 433.576 7.372 10 0 IKAERN CC(C)C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 ZINC000012190607 519474301 /nfs/dbraw/zinc/47/43/01/519474301.db2.gz CLECOCPVBFECSG-UHFFFAOYSA-N 0 0 441.980 6.025 10 0 IKAERN CC(C)c1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NC3CCCC3)c2)cc1 ZINC000021050049 519836201 /nfs/dbraw/zinc/83/62/01/519836201.db2.gz IAMKNMLSKIGLPV-UHFFFAOYSA-N 0 0 448.611 5.404 10 0 IKAERN CC(C)c1cccc(C(C)C)c1NC(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2 ZINC000035816754 519841136 /nfs/dbraw/zinc/84/11/36/519841136.db2.gz GXEHSBTWPYYXDY-QHCPKHFHSA-N 0 0 426.582 5.984 10 0 IKAERN CCCNC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000035973152 519883289 /nfs/dbraw/zinc/88/32/89/519883289.db2.gz HIQPLIRJYUTHMX-UHFFFAOYSA-N 0 0 448.567 5.313 10 0 IKAERN CC(C)n1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3nsnc3c2)cn1 ZINC000012111749 519975702 /nfs/dbraw/zinc/97/57/02/519975702.db2.gz VAZRGSPOQQNYNN-XMMPIXPASA-N 0 0 428.565 5.098 10 0 IKAERN CCOc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(Br)cc3)o2)cc1 ZINC000020806182 520922116 /nfs/dbraw/zinc/92/21/16/520922116.db2.gz HGXFKPJCJYDHDD-GFCCVEGCSA-N 0 0 433.327 5.261 10 0 IKAERN CCC(C)(C)[C@H]1CCC(=O)[C@H]([C@]2(O)c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)C1 ZINC000012418574 521364635 /nfs/dbraw/zinc/36/46/35/521364635.db2.gz GODSADNWHHFTCY-CNDUHNDJSA-N 0 0 439.983 5.496 10 0 IKAERN CCOC(=O)c1cc([C@H](C)CC)n(-c2ccc(C(=O)NCc3ccccc3Cl)cc2)n1 ZINC000023331961 521447904 /nfs/dbraw/zinc/44/79/04/521447904.db2.gz YUKJZDUAXLGJRS-MRXNPFEDSA-N 0 0 439.943 5.146 10 0 IKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000040934587 522167379 /nfs/dbraw/zinc/16/73/79/522167379.db2.gz LJJLFLNKMQSUFO-MPQWDPDWSA-N 0 0 444.744 7.650 10 0 biogenic,in-man IKAERN COc1ccc(/C=C/C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 ZINC000091351730 523396054 /nfs/dbraw/zinc/39/60/54/523396054.db2.gz HBUALYYFDDSPBS-XYOKQWHBSA-N 0 0 437.503 5.251 10 0 IKAERN CC[C@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2cc(F)cc(F)c2)C1=O ZINC000035909478 523418175 /nfs/dbraw/zinc/41/81/75/523418175.db2.gz JOMBBQZWVRCCGX-HXUWFJFHSA-N 0 0 430.495 5.039 10 0 IKAERN CC[C@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1F)C(=O)[C@@H](C)O2)c1ccccc1 ZINC000035884599 523803180 /nfs/dbraw/zinc/80/31/80/523803180.db2.gz NGWATKRHVDRIKH-JPYJTQIMSA-N 0 0 446.522 5.268 10 0 IKAERN CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(=O)c1cccs1 ZINC000035970703 523941071 /nfs/dbraw/zinc/94/10/71/523941071.db2.gz HTGROTLBQKZBMS-IBGZPJMESA-N 0 0 445.588 6.475 10 0 IKAERN COc1ccc(C[NH2+]Cc2cc(Br)ccc2OCc2ccc(C)cc2)cc1 ZINC000020874661 524072296 /nfs/dbraw/zinc/07/22/96/524072296.db2.gz QRXJRKBQZMCZFH-UHFFFAOYSA-N 0 0 426.354 5.635 10 0 IKAERN CNC(=O)Nc1cc(C)cc2c1[nH]c(C(=O)NCc1ccc(C)cc1)c2-c1ccccc1 ZINC000033127294 524079943 /nfs/dbraw/zinc/07/99/43/524079943.db2.gz LWXNOLHGEKHDOF-UHFFFAOYSA-N 0 0 426.520 5.133 10 0 IKAERN Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc(N4CCCC4)cc3)C2)c1 ZINC000012100246 524111171 /nfs/dbraw/zinc/11/11/71/524111171.db2.gz SRGHLEVWVKGRCZ-DEOSSOPVSA-N 0 0 440.591 5.380 10 0 IKAERN COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2coc3ccccc3c2=O)c1 ZINC000020911428 524189540 /nfs/dbraw/zinc/18/95/40/524189540.db2.gz KUEIHBHHFAYKCO-MHZLTWQESA-N 0 0 436.511 5.431 10 0 IKAERN Cc1ccc(C2=NO[C@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)c3ccco3)C2)cc1 ZINC000035835172 524234646 /nfs/dbraw/zinc/23/46/46/524234646.db2.gz XAQKOXADJVQRRR-FQEVSTJZSA-N 0 0 442.437 5.442 10 0 IKAERN COc1ccccc1/C=C/C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1 ZINC000091351713 524313517 /nfs/dbraw/zinc/31/35/17/524313517.db2.gz IIZFMKGBYVPJRR-ZRDIBKRKSA-N 0 0 437.503 5.251 10 0 IKAERN Cc1cccc(NC(=O)N(Cc2cccn2Cc2cccc(Cl)c2)[C@H](C)C(C)C)c1C ZINC000033473027 524615589 /nfs/dbraw/zinc/61/55/89/524615589.db2.gz NQECOSGTWUXJLK-OAQYLSRUSA-N 0 0 438.015 6.885 10 0 IKAERN COc1ccc(NC(=O)[C@H]2C[C@H](c3ccccc3)CN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000034708927 524618618 /nfs/dbraw/zinc/61/86/18/524618618.db2.gz JEAJVQQPZMJGGB-SFTDATJTSA-N 0 0 448.950 5.233 10 0 IKAERN Cc1ccc(COc2ccc(Br)cc2CNCc2ccccc2Cl)cc1 ZINC000020874562 524629805 /nfs/dbraw/zinc/62/98/05/524629805.db2.gz RJZZVAUGGDHIPO-UHFFFAOYSA-N 0 0 430.773 6.280 10 0 IKAERN Cc1ccc(Cc2nnc(-c3cccc(NC(=O)Nc4ccc5c(c4)OCCO5)c3)o2)cc1 ZINC000021711654 524696318 /nfs/dbraw/zinc/69/63/18/524696318.db2.gz QUNLTKGRJHHTOM-UHFFFAOYSA-N 0 0 442.475 5.051 10 0 IKAERN Cc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c(NC(=O)C(C)C)c1 ZINC000034736279 524946934 /nfs/dbraw/zinc/94/69/34/524946934.db2.gz MUQCYTJMLDTHDC-UHFFFAOYSA-N 0 0 433.474 5.441 10 0 IKAERN Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)co4)cc3)CC2=O)cc1 ZINC000033274142 524979076 /nfs/dbraw/zinc/97/90/76/524979076.db2.gz GDAJQXSNDHKTAE-NRFANRHFSA-N 0 0 437.499 5.309 10 0 IKAERN Cc1ccc(NC(=O)N2CCC[C@H](CCC(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1 ZINC000035537620 525130182 /nfs/dbraw/zinc/13/01/82/525130182.db2.gz NJUKHFAXCXSDQQ-RUZDIDTESA-N 0 0 447.623 5.500 10 0 IKAERN Cc1[nH]c2c(cccc2C(=O)N2CCC(n3c(C4CCC4)nc4cccnc43)CC2)c1C ZINC000015072704 525418052 /nfs/dbraw/zinc/41/80/52/525418052.db2.gz YIPQEDCXKZBTMZ-UHFFFAOYSA-N 0 0 427.552 5.274 10 0 IKAERN Cc1ccc(-c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCO5)c3)nn2)cc1 ZINC000033257974 525754312 /nfs/dbraw/zinc/75/43/12/525754312.db2.gz RWGIXKCJRZVAQF-UHFFFAOYSA-N 0 0 438.487 5.219 10 0 IKAERN Cc1ccc(-c2cnc(Nc3cccc(C(=O)N[C@H]4CCCc5ccccc54)c3)nc2)cc1 ZINC000035514309 525775089 /nfs/dbraw/zinc/77/50/89/525775089.db2.gz VSWPFEZHRGENNW-SANMLTNESA-N 0 0 434.543 6.003 10 0 IKAERN Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OC[C@H]3CC=CCC3)cc2)cc1 ZINC000011912683 526077565 /nfs/dbraw/zinc/07/75/65/526077565.db2.gz PFBOULDDLKMIAB-VWLOTQADSA-N 0 0 426.560 5.968 10 0 IKAERN COc1cccc(Cn2c3c(-c4ccccc4C)sc(=S)n3c3ccccc3c2=O)c1 ZINC000020617858 526108486 /nfs/dbraw/zinc/10/84/86/526108486.db2.gz CYKWZHHVYHMXNA-UHFFFAOYSA-N 0 0 444.581 6.078 10 0 IKAERN O=C(CC1=CCCCC1)N1CCC2(C[C@H]2C(=O)NCC2(c3ccccc3)CCCC2)CC1 ZINC000012001923 526336829 /nfs/dbraw/zinc/33/68/29/526336829.db2.gz RAXGOQMJMIULJY-DEOSSOPVSA-N 0 0 434.624 5.134 10 0 IKAERN O=C(c1ccc(F)c2ccccc12)N(C(=O)c1ccc(F)c2ccccc12)c1ccccn1 ZINC000020533878 526686570 /nfs/dbraw/zinc/68/65/70/526686570.db2.gz ZMKYGQHLTRGRBN-UHFFFAOYSA-N 0 0 438.433 6.153 10 0 IKAERN O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccn1 ZINC000012307903 526718327 /nfs/dbraw/zinc/71/83/27/526718327.db2.gz DSYOJHTWURYRNV-NDEPHWFRSA-N 0 0 446.554 5.711 10 0 IKAERN O=C(c1cccc2ccccc21)N1CCS[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000035816271 526785354 /nfs/dbraw/zinc/78/53/54/526785354.db2.gz WCWVAUJSQTWWIR-MHZLTWQESA-N 0 0 425.553 6.307 10 0 IKAERN N=c1oc2ccccc2cc1-c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1 ZINC000020533928 526846284 /nfs/dbraw/zinc/84/62/84/526846284.db2.gz JEMYBCVEIFGMQD-UHFFFAOYSA-N 0 0 441.295 6.116 10 0 IKAERN Cc1oncc1C(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000012570924 526857981 /nfs/dbraw/zinc/85/79/81/526857981.db2.gz XFRZAUWFVYYDHD-OAQYLSRUSA-N 0 0 425.410 5.271 10 0 IKAERN Cc1oncc1C(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000012570919 526858381 /nfs/dbraw/zinc/85/83/81/526858381.db2.gz XFRZAUWFVYYDHD-NRFANRHFSA-N 0 0 425.410 5.271 10 0 IKAERN O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1csc2nc(-c3ccccc3Cl)cn12 ZINC000012194750 526871164 /nfs/dbraw/zinc/87/11/64/526871164.db2.gz WMEZMKCANCNXTK-INIZCTEOSA-N 0 0 436.846 5.145 10 0 IKAERN Cc1nc(NC(=O)c2cc3ccccc3o2)sc1Cc1ccc(Br)cc1 ZINC000036639773 526992110 /nfs/dbraw/zinc/99/21/10/526992110.db2.gz XLMGSIUSOGEXKZ-UHFFFAOYSA-N 0 0 427.323 5.803 10 0 IKAERN Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc(Br)cc1 ZINC000036639904 526995030 /nfs/dbraw/zinc/99/50/30/526995030.db2.gz IYUNYSMJRQILFX-UHFFFAOYSA-N 0 0 447.423 5.997 10 0 IKAERN Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1cc(Cl)ccc1Cl ZINC000036639902 526995247 /nfs/dbraw/zinc/99/52/47/526995247.db2.gz JIQSDSPZRFDZBL-UHFFFAOYSA-N 0 0 437.417 6.542 10 0 IKAERN Cn1c(-c2ccc(Br)s2)cs/c1=N\c1ccc(Br)cc1 ZINC000020428585 527017233 /nfs/dbraw/zinc/01/72/33/527017233.db2.gz NOGQARRSSUTRSS-VKAVYKQESA-N 0 0 430.190 5.573 10 0 IKAERN Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1 ZINC000011997533 527287329 /nfs/dbraw/zinc/28/73/29/527287329.db2.gz LRVBOJXZSPOUKE-HXUWFJFHSA-N 0 0 439.481 5.414 10 0 IKAERN Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1CN(C(=O)c1cccs1)C1CC1 ZINC000035977016 527549082 /nfs/dbraw/zinc/54/90/82/527549082.db2.gz MCZCYTBNQUHIGN-UHFFFAOYSA-N 0 0 443.572 6.148 10 0 IKAERN FC(F)(F)c1cccc(Nc2nc(-c3ccc(I)cc3)cs2)c1 ZINC000020457110 527686228 /nfs/dbraw/zinc/68/62/28/527686228.db2.gz MSXMINJRYWYYOT-UHFFFAOYSA-N 0 0 446.235 6.177 10 0 IKAERN FC(F)(F)c1ccccc1CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 ZINC000035840094 527687179 /nfs/dbraw/zinc/68/71/79/527687179.db2.gz XJPQVNXGGQUUPU-UHFFFAOYSA-N 0 0 445.897 6.899 10 0 IKAERN CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3O)C(C)C ZINC000256458898 574422623 /nfs/dbraw/zinc/42/26/23/574422623.db2.gz SXJVFYZNUGGHRG-ASWGUHERSA-N 0 0 430.717 6.996 10 0 endogenous,in-man IKAERN CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000256430526 574422411 /nfs/dbraw/zinc/42/24/11/574422411.db2.gz HMMVBUVVQLUGQA-JFQNYMDVSA-N 0 0 428.701 7.492 10 0 endogenous,in-man IKAERN CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3ccccc3)C2=O)cc1)c1ccccc1 ZINC000034733903 555878408 /nfs/dbraw/zinc/87/84/08/555878408.db2.gz SDBVWIYFFDLMMK-VWLOTQADSA-N 0 0 427.548 5.651 10 0 IKAERN O=C(N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccco1 ZINC000003147801 555891966 /nfs/dbraw/zinc/89/19/66/555891966.db2.gz SISQVTMOVMEVOJ-LBPRGKRZSA-N 0 0 436.937 5.778 10 0 IKAERN O=C(N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccco1 ZINC000003147802 555891971 /nfs/dbraw/zinc/89/19/71/555891971.db2.gz SISQVTMOVMEVOJ-GFCCVEGCSA-N 0 0 436.937 5.778 10 0 IKAERN Cc1cccc(CNC(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)CC2)c1 ZINC000034814377 555911047 /nfs/dbraw/zinc/91/10/47/555911047.db2.gz FETSTYYRSKEIHI-UHFFFAOYSA-N 0 0 440.547 5.015 10 0 IKAERN CC[C@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000004198264 555975722 /nfs/dbraw/zinc/97/57/22/555975722.db2.gz COOZGGGKFWAJJR-ZDUSSCGKSA-N 0 0 445.368 5.164 10 0 IKAERN CCOC(=O)c1ccc(NC(=S)N(Cc2cccnc2)Cc2cccc(Cl)c2)cc1 ZINC000005948248 556070494 /nfs/dbraw/zinc/07/04/94/556070494.db2.gz KKVIHSVHIHCODQ-UHFFFAOYSA-N 0 0 439.968 5.311 10 0 IKAERN Cc1cccc(NC(=O)c2c3c(sc2NC(=O)C(C)(C)C)C[C@@H](C(C)(C)C)CC3)c1 ZINC000006034803 556072950 /nfs/dbraw/zinc/07/29/50/556072950.db2.gz IGPVVWLUDJDHGM-INIZCTEOSA-N 0 0 426.626 6.444 10 0 IKAERN COc1ccccc1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013720479 556289762 /nfs/dbraw/zinc/28/97/62/556289762.db2.gz XQZNNYFTENSLFH-UHFFFAOYSA-N 0 0 436.766 6.524 10 0 IKAERN Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)cc2c1 ZINC000012079551 556398244 /nfs/dbraw/zinc/39/82/44/556398244.db2.gz QKGXFTPFHDHMTF-QHCPKHFHSA-N 0 0 440.543 5.933 10 0 IKAERN Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000029043620 556466002 /nfs/dbraw/zinc/46/60/02/556466002.db2.gz WAPPDJVNPDRYEP-UHFFFAOYSA-N 0 0 427.932 5.819 10 0 IKAERN CCCC(=O)Nc1nc2ccc(CC(=O)Nc3ccc(Br)c(C)c3)cc2s1 ZINC000032959728 556550272 /nfs/dbraw/zinc/55/02/72/556550272.db2.gz GRJRWQIJLQPGNU-UHFFFAOYSA-N 0 0 446.370 5.287 10 0 IKAERN CC1=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C ZINC000033650200 556566609 /nfs/dbraw/zinc/56/66/09/556566609.db2.gz NGFFRJBGMSPDMS-ZJJHUPNDSA-N 0 0 426.729 8.025 10 0 biogenic,in-vitro IKAERN CC[C@H](C(=O)Nc1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1)c1ccccc1 ZINC000034735331 556581697 /nfs/dbraw/zinc/58/16/97/556581697.db2.gz JTBUYVVTIVABAX-VWLOTQADSA-N 0 0 445.538 5.790 10 0 IKAERN CC[C@@H](C)NC(=O)CCN(Cc1ccco1)c1nc(-c2ccccc2)nc2ccccc21 ZINC000037384486 556602277 /nfs/dbraw/zinc/60/22/77/556602277.db2.gz KHGIWSLQUXBLNB-LJQANCHMSA-N 0 0 428.536 5.201 10 0 IKAERN CC[C@H](C(=O)N1CCCC1)N(c1nc(-c2ccc(F)cc2)cs1)c1ccc(OC)cc1 ZINC000037440306 556603787 /nfs/dbraw/zinc/60/37/87/556603787.db2.gz ZPTVJMFXQKLZTK-JOCHJYFZSA-N 0 0 439.556 5.497 10 0 IKAERN CC(C)(C)[C@@H]1CCc2c(c(-c3ccc(F)cc3)nc3c(-c4ccc(Cl)cc4)cnn32)C1 ZINC000048512731 556699834 /nfs/dbraw/zinc/69/98/34/556699834.db2.gz DVCHPTBCIWATBD-GOSISDBHSA-N 0 0 433.958 7.007 10 0 IKAERN CCCCOc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1 ZINC000020594772 556719462 /nfs/dbraw/zinc/71/94/62/556719462.db2.gz DYLYMOZKIYGEOH-UHFFFAOYSA-N 0 0 440.522 6.575 10 0 IKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]4(C)CC[C@@H]32)C1 ZINC000077270269 556998479 /nfs/dbraw/zinc/99/84/79/556998479.db2.gz JDAZPBATUQHQGW-CHNLKTIXSA-N 0 0 444.700 6.932 10 0 in-vitro IKAERN COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(C)cc2Cl)cc1 ZINC000020357123 557011092 /nfs/dbraw/zinc/01/10/92/557011092.db2.gz VIBNEHRAJLPVGF-UHFFFAOYSA-N 0 0 440.996 6.065 10 0 IKAERN CCc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)C2CC2)cc1 ZINC000033366072 557136120 /nfs/dbraw/zinc/13/61/20/557136120.db2.gz OTMLZLHQEDUMPB-AREMUKBSSA-N 0 0 444.600 5.089 10 0 IKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000409444201 557146998 /nfs/dbraw/zinc/14/69/98/557146998.db2.gz YLQCVNVIULEHRQ-VJMBJHGISA-N 0 0 428.701 6.772 10 0 IKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000096023684 557162994 /nfs/dbraw/zinc/16/29/94/557162994.db2.gz DPNNWDOFSGOYEK-KQASBSEXSA-N 0 0 428.701 6.772 10 0 biogenic IKAERN O=[N+]([O-])C(=C(Cl)C(Cl)Br)C(=Nc1ccccc1)Nc1ccccc1 ZINC000001856732 562924957 /nfs/dbraw/zinc/92/49/57/562924957.db2.gz IPSXGPJPKLLOEA-FYWRMAATSA-N 0 0 429.101 5.698 10 0 IKAERN c1ccc(Cc2nc3sc4c(c3c(NCc3ccc5c(c3)OCO5)n2)CCCC4)cc1 ZINC000002452346 562927774 /nfs/dbraw/zinc/92/77/74/562927774.db2.gz CGUCESCWCOCEPE-UHFFFAOYSA-N 0 0 429.545 5.502 10 0 IKAERN Clc1ccc(OCCCO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 ZINC000004214672 562942700 /nfs/dbraw/zinc/94/27/00/562942700.db2.gz KHNOGVLYRLJXPL-HXUWFJFHSA-N 0 0 425.743 6.070 10 0 in-man IKAERN COc1ccc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1OC ZINC000006020248 562945933 /nfs/dbraw/zinc/94/59/33/562945933.db2.gz IXKJEQQDDXKZRU-DOCINAKGSA-N 0 0 436.592 5.590 10 0 IKAERN Clc1ccc(-n2cccc2CN2CCc3c4ccccc4[nH]c3[C@H]2c2ccccn2)nc1 ZINC000011937897 562979895 /nfs/dbraw/zinc/97/98/95/562979895.db2.gz UFVYCCSRJXQLTF-AREMUKBSSA-N 0 0 439.950 5.550 10 0 IKAERN CC[C@H](C)c1ccccc1OCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21 ZINC000013831579 563011134 /nfs/dbraw/zinc/01/11/34/563011134.db2.gz OLZBNHDNKXIQEN-NRFANRHFSA-N 0 0 447.623 5.868 10 0 IKAERN O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccc(Cl)cc12)NCc1cccnc1 ZINC000028388909 563054256 /nfs/dbraw/zinc/05/42/56/563054256.db2.gz DGPVDEJZTDANQD-UHFFFAOYSA-N 0 0 438.358 5.640 10 0 IKAERN CCCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(CC)CC)cc1 ZINC000028392569 563054443 /nfs/dbraw/zinc/05/44/43/563054443.db2.gz LEMXNVRNBKBRBC-UHFFFAOYSA-N 0 0 446.378 6.699 10 0 IKAERN O=C(Nc1ccccc1)c1c(=O)cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000028766567 563064071 /nfs/dbraw/zinc/06/40/71/563064071.db2.gz FEYBKXCWYSNHPC-UHFFFAOYSA-N 0 0 442.518 6.424 10 0 IKAERN C[C@@H]1CCCN1c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1 ZINC000036351727 563093408 /nfs/dbraw/zinc/09/34/08/563093408.db2.gz KHHJLWFCLVTIRA-MRXNPFEDSA-N 0 0 427.470 5.814 10 0 IKAERN CCCN(CCC)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1 ZINC000038149843 563096567 /nfs/dbraw/zinc/09/65/67/563096567.db2.gz RVOZRGYVJDPULY-UHFFFAOYSA-N 0 0 443.513 6.451 10 0 IKAERN CCC(CC)(NC(=O)c1cnn2c1N[C@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1 ZINC000038655136 563098167 /nfs/dbraw/zinc/09/81/67/563098167.db2.gz HUZMHENQDRSAGB-QHCPKHFHSA-N 0 0 430.596 5.929 10 0 IKAERN O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccccc1 ZINC000039795244 563099255 /nfs/dbraw/zinc/09/92/55/563099255.db2.gz XVJUXGFSSNMVJL-KQWNVCNZSA-N 0 0 437.524 5.776 10 0 IKAERN CC(C)n1nc(-c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c2c1ncnc2N ZINC000084687725 563175853 /nfs/dbraw/zinc/17/58/53/563175853.db2.gz MGARWHQGMCYTAL-UHFFFAOYSA-N 0 0 443.938 6.042 10 0 in-vitro IKAERN CC(=O)Nc1ccc(CN2CC[C@H](c3ccc4c(c3)OCO4)Sc3cc(C)ccc32)cc1 ZINC000015070864 568635579 /nfs/dbraw/zinc/63/55/79/568635579.db2.gz KVRDHEVSVGUFNG-RUZDIDTESA-N 0 0 446.572 5.926 10 0 IKAERN CC(C)NC(=O)N(Cc1cc(NC(=O)C2CCCC2)ccc1N(C)C)C1CCCCC1 ZINC000006723144 568888559 /nfs/dbraw/zinc/88/85/59/568888559.db2.gz XFKOJGVDFHHRLN-UHFFFAOYSA-N 0 0 428.621 5.134 10 0 IKAERN Cc1ccsc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N2CCCC2)co1 ZINC000036073609 568946491 /nfs/dbraw/zinc/94/64/91/568946491.db2.gz PHCDBZOOZLEMSY-UHFFFAOYSA-N 0 0 448.592 5.007 10 0 IKAERN CC[C@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1ccccc1 ZINC000036114951 568955411 /nfs/dbraw/zinc/95/54/11/568955411.db2.gz UYGZEXFKUFJIHL-KRWDZBQOSA-N 0 0 440.565 5.180 10 0 IKAERN CC(C)(C)OC(=O)N1CCC(O[C@@H](c2ccccc2)c2cccc(Br)n2)CC1 ZINC000498051087 569158724 /nfs/dbraw/zinc/15/87/24/569158724.db2.gz OLWVAKYSJUHHSC-FQEVSTJZSA-N 0 0 447.373 5.350 10 0 IKAERN CSc1cccc(NC2=N[C@H]3[C@H](C=N2)C=C(c2c(Cl)cccc2Cl)C(=O)N3C)c1 ZINC000213382889 569170976 /nfs/dbraw/zinc/17/09/76/569170976.db2.gz XBJVUZASONIJRS-HXPMCKFVSA-N 0 0 445.375 5.066 10 0 IKAERN CSc1cccc(NC2=N[C@H]3[C@@H](C=N2)C=C(c2c(Cl)cccc2Cl)C(=O)N3C)c1 ZINC000213383015 569170992 /nfs/dbraw/zinc/17/09/92/569170992.db2.gz XBJVUZASONIJRS-CWTRNNRKSA-N 0 0 445.375 5.066 10 0 IKAERN COc1ccc(N2C(=O)CN(c3ccc(C)c(C)c3)C(=O)[C@@H]2/C(C)=C\c2ccccc2)cc1 ZINC000208307472 569189569 /nfs/dbraw/zinc/18/95/69/569189569.db2.gz KMRGNISAKBRHEX-LOCLXGAKSA-N 0 0 440.543 5.164 10 0 IKAERN COc1ccc(N2C(=O)CN(c3ccc(C)c(C)c3)C(=O)[C@H]2/C(C)=C\c2ccccc2)cc1 ZINC000208307434 569189598 /nfs/dbraw/zinc/18/95/98/569189598.db2.gz KMRGNISAKBRHEX-UYNMUPFFSA-N 0 0 440.543 5.164 10 0 IKAERN COc1ccccc1N(c1nc(-c2ccc(C)cc2)cs1)[C@@H](C)C(=O)NCc1ccco1 ZINC000037439493 569196467 /nfs/dbraw/zinc/19/64/67/569196467.db2.gz TXPXBONAUVWGHK-SFHVURJKSA-N 0 0 447.560 5.563 10 0 IKAERN Cc1cccc(C(=O)N(Cc2ccccc2)Cc2cc(NC(=O)C3CC3)ccc2N(C)C)c1 ZINC000037441458 569196841 /nfs/dbraw/zinc/19/68/41/569196841.db2.gz QJBLJSVUSMOBSE-UHFFFAOYSA-N 0 0 441.575 5.252 10 0 IKAERN COc1cc(OC)c([C@@H]2c3cccn3CCCN2Cc2cccc(Cl)c2)cc1OC ZINC000037523577 569198514 /nfs/dbraw/zinc/19/85/14/569198514.db2.gz HFXPOZMLPOLWGR-XMMPIXPASA-N 0 0 426.944 5.163 10 0 IKAERN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000087492668 569250186 /nfs/dbraw/zinc/25/01/86/569250186.db2.gz CCORPVHYPHHRKB-ORRWPPGMSA-N 0 0 442.728 8.350 10 0 IKAERN Cc1cccc([C@H](O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1C ZINC000035178157 569257670 /nfs/dbraw/zinc/25/76/70/569257670.db2.gz MKKCRASVHNCBJA-PMERELPUSA-N 0 0 444.578 6.422 10 0 IKAERN CC(=O)c1cc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n2cnc(-c3ccccc3)cc12 ZINC000048523520 569257991 /nfs/dbraw/zinc/25/79/91/569257991.db2.gz SHMYIAXLGCFWSN-UHFFFAOYSA-N 0 0 430.332 5.130 10 0 IKAERN CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccccc3Cl)cc12 ZINC000048523553 569258015 /nfs/dbraw/zinc/25/80/15/569258015.db2.gz RDARIBAPKAAKLO-UHFFFAOYSA-N 0 0 434.879 5.071 10 0 IKAERN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc(Br)c1 ZINC000048545305 569258123 /nfs/dbraw/zinc/25/81/23/569258123.db2.gz NLJCVHABMNHASR-MDWZMJQESA-N 0 0 442.740 6.333 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1cccc(Br)c1 ZINC000048534177 569258129 /nfs/dbraw/zinc/25/81/29/569258129.db2.gz MRXVRBOTFLCDMQ-PKNBQFBNSA-N 0 0 436.227 6.380 10 0 IKAERN COc1cccc(/C=C/C(=O)N2CCCCC2)c1OCc1ccc(Br)cc1 ZINC000048545361 569258247 /nfs/dbraw/zinc/25/82/47/569258247.db2.gz ZAVSIVGJXYYFPX-JLHYYAGUSA-N 0 0 430.342 5.062 10 0 IKAERN COc1cccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)c1OCc1ccc(Cl)cc1 ZINC000048545470 569258239 /nfs/dbraw/zinc/25/82/39/569258239.db2.gz VHJYGEFOMUSVQG-QHCPKHFHSA-N 0 0 434.923 5.419 10 0 IKAERN CC(C)=C1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@@]12C ZINC000248272885 569270978 /nfs/dbraw/zinc/27/09/78/569270978.db2.gz QXLHERKASGLBEY-JXCUMINPSA-N 0 0 426.729 8.623 10 0 IKAERN C[C@@H]1[C@H](O)CC[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000248341982 569271075 /nfs/dbraw/zinc/27/10/75/569271075.db2.gz XCDQFROEGGNAER-VPRVGWNGSA-N 0 0 428.745 8.249 10 0 IKAERN Cc1ccsc1CN1CCOc2c(O)cc(-c3cc(C)c4ccc(F)cc4n3)cc2C1 ZINC000055225981 569299179 /nfs/dbraw/zinc/29/91/79/569299179.db2.gz ORKNPUDFYVESMU-UHFFFAOYSA-N 0 0 434.536 5.819 10 0 IKAERN Cc1cc(Nc2nc(C(=O)NCc3ccccc3)cc3occc32)ccc1Br ZINC000096323728 569395507 /nfs/dbraw/zinc/39/55/07/569395507.db2.gz FEXXILDEWBRVLP-UHFFFAOYSA-N 0 0 436.309 5.572 10 0 IKAERN O=C1CS[C@H](c2cc3c(cc2Br)OCO3)N1c1cc(Cl)cc(Cl)c1 ZINC000002949657 569427283 /nfs/dbraw/zinc/42/72/83/569427283.db2.gz MKZPMQCYUFJXMR-MRXNPFEDSA-N 0 0 447.137 5.263 10 0 IKAERN O=c1c2sccc2nc(SCc2nc3ccccc3[nH]2)n1Cc1ccccc1Cl ZINC000009474402 569539009 /nfs/dbraw/zinc/53/90/09/569539009.db2.gz ATHVOCNNWWMDHX-UHFFFAOYSA-N 0 0 438.965 5.328 10 0 IKAERN COc1cc(OC)cc([C@H](CC(=O)Nc2ccc(F)cc2)c2cnc3n2CCC[C@@H]3C)c1 ZINC000034921166 569587706 /nfs/dbraw/zinc/58/77/06/569587706.db2.gz LEUGEBOEYQLDHK-AOMKIAJQSA-N 0 0 437.515 5.097 10 0 IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 ZINC000005178688 574412461 /nfs/dbraw/zinc/41/24/61/574412461.db2.gz MCSMMGJCXCBSKD-YDPPSCFKSA-N 0 0 426.729 8.313 10 0 endogenous,in-man IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C ZINC000006416346 574412732 /nfs/dbraw/zinc/41/27/32/574412732.db2.gz MLVSYGCURCOSKP-FXCPCPCLSA-N 0 0 426.729 8.335 10 0 endogenous,in-man IKAERN CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000034106859 574414180 /nfs/dbraw/zinc/41/41/80/574414180.db2.gz HMMVBUVVQLUGQA-RZRCKHDESA-N 0 0 428.701 7.492 10 0 endogenous,in-man IKAERN O=C(Nc1cccc(Oc2ccccc2)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000008965478 1149374322 /nfs/dbraw/zinc/37/43/22/1149374322.db2.gz IPCHGTSNMFWFPW-UHFFFAOYSA-N 0 0 434.923 5.623 10 0 IKAERN CCCCCCCCCCCCCCCCCC(=O)[C@@H](C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000100055029 717142238 /nfs/dbraw/zinc/14/22/38/717142238.db2.gz UBHDWYINIGRLNO-BJKOFHAPSA-O 0 0 428.678 5.585 10 0 IKAERN CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000032062349 290687194 /nfs/dbraw/zinc/68/71/94/290687194.db2.gz RCXANGLYPFOYKX-XJJQXQETSA-N 0 0 428.701 7.038 10 0 biogenic IKAERN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C ZINC000006491681 290691339 /nfs/dbraw/zinc/69/13/39/290691339.db2.gz WSPRAEIJBDUDRX-FBJXRMALSA-N 0 0 426.729 8.335 10 0 biogenic,in-vitro IKAERN CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C ZINC000056874814 290695730 /nfs/dbraw/zinc/69/57/30/290695730.db2.gz XVXPXUMUGATHPD-JMJRLLIOSA-N 0 0 426.729 8.025 10 0 biogenic,in-vitro IKAERN C[C@H](/C=C/CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000034012896 290715377 /nfs/dbraw/zinc/71/53/77/290715377.db2.gz MAAZYVBWMZJVAO-VUTQOURGSA-N 0 0 442.728 7.140 10 0 biogenic IKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000299817898 291389783 /nfs/dbraw/zinc/38/97/83/291389783.db2.gz YLQCVNVIULEHRQ-YIWILWCSSA-N 0 0 428.701 6.772 10 0 biogenic IKAERN CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000003994270 291399179 /nfs/dbraw/zinc/39/91/79/291399179.db2.gz PSZDOEIIIJFCFE-BCYHNWTNSA-N 0 0 442.728 7.141 10 0 biogenic,in-vitro IKAERN CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)CC3=CC[C@@H]12 ZINC000033830992 291399607 /nfs/dbraw/zinc/39/96/07/291399607.db2.gz FMUNNDDBCLRMSL-DRRPMNBXSA-N 0 0 442.728 7.140 10 0 biogenic,in-vitro IKAERN CC1(C)[C@H](O)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@H]12 ZINC000005762646 291399990 /nfs/dbraw/zinc/39/99/90/291399990.db2.gz UIXJVDGAGQPTFR-ZSBHZPGCSA-N 0 0 440.712 7.061 10 0 biogenic,in-vitro IKAERN O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2 ZINC000003042093 132260885 /nfs/dbraw/zinc/26/08/85/132260885.db2.gz AVCSIPJAYHXGGF-QFIPXVFZSA-N 0 0 446.547 5.272 10 0 IKAERN Cc1ccccc1CN1c2ccccc2S[C@@H]([C@H](C)C(=O)NCc2ccc(F)cc2)C1=O ZINC000008877981 132296879 /nfs/dbraw/zinc/29/68/79/132296879.db2.gz NZPAQPLGMRDABY-UUOWRZLLSA-N 0 0 448.563 5.094 10 0 IKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)CS2 ZINC000009673031 132325301 /nfs/dbraw/zinc/32/53/01/132325301.db2.gz KOZCXMOBTLICCN-YRNRMSPPSA-N 0 0 443.012 5.533 10 0 IKAERN Brc1cncc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000091366000 518233129 /nfs/dbraw/zinc/23/31/29/518233129.db2.gz ODTPFWPKEDNPHV-UHFFFAOYSA-N 0 0 440.344 6.034 10 0 IKAERN CC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000020467884 518748854 /nfs/dbraw/zinc/74/88/54/518748854.db2.gz OALYJHNGWDSBNV-CQSZACIVSA-N 0 0 430.589 5.819 10 0 IKAERN CC(C)C(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000035977613 519453786 /nfs/dbraw/zinc/45/37/86/519453786.db2.gz AJTZOYIAIZNDEL-UHFFFAOYSA-N 0 0 449.570 6.322 10 0 IKAERN CC(C)C(=O)N(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000035977190 519454544 /nfs/dbraw/zinc/45/45/44/519454544.db2.gz GHVBQKUBKDFTJL-UHFFFAOYSA-N 0 0 447.510 5.796 10 0 IKAERN CCCCCNC(=O)c1cc(-c2ccc(OC)cc2)n2nc(C)c(-c3ccccc3)c2n1 ZINC000034833025 520220514 /nfs/dbraw/zinc/22/05/14/520220514.db2.gz HBBJYZROLWAPGO-UHFFFAOYSA-N 0 0 428.536 5.300 10 0 IKAERN CCCOc1c(Br)cc(Br)cc1CNCc1ccccc1Cl ZINC000020929636 520289233 /nfs/dbraw/zinc/28/92/33/520289233.db2.gz ROUXESXZXXKHTH-UHFFFAOYSA-N 0 0 447.598 5.944 10 0 IKAERN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)c4ccccc4)CC2)n1)CCCCC3 ZINC000035893311 521314304 /nfs/dbraw/zinc/31/43/04/521314304.db2.gz AYUMNRHJQIABIH-UHFFFAOYSA-N 0 0 448.636 5.265 10 0 IKAERN CCCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)N(C)CC)c2)n1 ZINC000036038706 521513149 /nfs/dbraw/zinc/51/31/49/521513149.db2.gz AOJZBXKYOBLENB-UHFFFAOYSA-N 0 0 434.609 5.374 10 0 IKAERN COc1cc(-c2cc3c(nccc3Nc3cnc4ccccc4c3)[nH]2)cc(OC)c1OC ZINC000021300943 521894843 /nfs/dbraw/zinc/89/48/43/521894843.db2.gz YYJVXLOPHJZPPX-UHFFFAOYSA-N 0 0 426.476 5.548 10 0 IKAERN COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)no1 ZINC000012752936 522561283 /nfs/dbraw/zinc/56/12/83/522561283.db2.gz SSIRUUZKJZBNFP-IBGZPJMESA-N 0 0 430.863 5.032 10 0 IKAERN CCc1nn(-c2ccccc2)c(Oc2cccc(OC)c2)c1CN(CC1CC1)C(=O)C(C)C ZINC000035980017 522641056 /nfs/dbraw/zinc/64/10/56/522641056.db2.gz XFZSHPQZHCIVLD-UHFFFAOYSA-N 0 0 447.579 5.630 10 0 IKAERN COCC(=O)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC(C)C ZINC000035970483 522733393 /nfs/dbraw/zinc/73/33/93/522733393.db2.gz UZJMRLJPAOAKBI-UHFFFAOYSA-N 0 0 441.959 5.257 10 0 IKAERN COc1ccc(-c2ncc(C(=O)N[C@@H](C)c3ccccc3)c(N(C)c3ccccc3)n2)cc1 ZINC000035988133 523237915 /nfs/dbraw/zinc/23/79/15/523237915.db2.gz CRBNPZHQCZSBKN-IBGZPJMESA-N 0 0 438.531 5.411 10 0 IKAERN CC[C@@H]1Oc2ccc(NC(=O)C3CCCC3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035882709 523607133 /nfs/dbraw/zinc/60/71/33/523607133.db2.gz UHHXCYAOEZUHHA-ZEQRLZLVSA-N 0 0 432.564 5.393 10 0 IKAERN CCc1c(C)sc(NC(=S)Nc2nc3c(cccc3Cl)s2)c1C(=O)OC ZINC000017094692 523718282 /nfs/dbraw/zinc/71/82/82/523718282.db2.gz KEQABRZJAXOHRE-UHFFFAOYSA-N 0 0 425.988 5.478 10 0 IKAERN CCc1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)c2ccccc2n1 ZINC000012195388 523779643 /nfs/dbraw/zinc/77/96/43/523779643.db2.gz HVYFASONFORNQT-UHFFFAOYSA-N 0 0 442.371 6.404 10 0 IKAERN CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)C2=O)cc1)c1ccccc1 ZINC000034733978 523799283 /nfs/dbraw/zinc/79/92/83/523799283.db2.gz HWXLIPHSIKALQQ-VWLOTQADSA-N 0 0 445.538 5.790 10 0 IKAERN COc1ccc(C2=Nc3ccccc3S[C@@H]2CC(=O)Nc2ccccc2OC)cc1F ZINC000021147747 523882040 /nfs/dbraw/zinc/88/20/40/523882040.db2.gz FQSSGUKEDCSTKN-JOCHJYFZSA-N 0 0 436.508 5.467 10 0 IKAERN COc1ccc(CCn2c(=O)c3cc(Cl)ccc3nc2-c2ccc(OC)c(F)c2)cc1 ZINC000023432718 523984479 /nfs/dbraw/zinc/98/44/79/523984479.db2.gz CNLPRNUDQSZVJZ-UHFFFAOYSA-N 0 0 438.886 5.116 10 0 IKAERN Cc1ccc(C)c(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)c(Cl)c2)c1 ZINC000035840279 524109138 /nfs/dbraw/zinc/10/91/38/524109138.db2.gz NKEYZKVSMGSOLY-UHFFFAOYSA-N 0 0 430.360 6.743 10 0 IKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 ZINC000012370094 524276750 /nfs/dbraw/zinc/27/67/50/524276750.db2.gz MBELFHCSBQRRJJ-UHFFFAOYSA-N 0 0 443.513 6.425 10 0 IKAERN Cc1ccc(CN(Cc2ccncc2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000020367077 524422483 /nfs/dbraw/zinc/42/24/83/524422483.db2.gz AYMQXEIHYHGXHX-UHFFFAOYSA-N 0 0 449.929 6.461 10 0 IKAERN COc1ccc(NC(=O)c2cccc(F)c2)cc1N1CCCN(Cc2cccc(C)c2)C1=O ZINC000034739783 524640700 /nfs/dbraw/zinc/64/07/00/524640700.db2.gz BNRFVWQUULMSHR-UHFFFAOYSA-N 0 0 447.510 5.227 10 0 IKAERN Cc1ccc(NC(=O)/C=C/c2ccccc2F)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091351712 524990097 /nfs/dbraw/zinc/99/00/97/524990097.db2.gz TWCLEQZHWPXJOW-PKNBQFBNSA-N 0 0 425.467 5.382 10 0 IKAERN Cc1ccc(NC(=O)COc2c(C)cc(Br)cc2Br)cc1Cl ZINC000012403280 525067500 /nfs/dbraw/zinc/06/75/00/525067500.db2.gz FVDBYAMVUSEECI-UHFFFAOYSA-N 0 0 447.554 5.499 10 0 IKAERN Cc1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1Cl ZINC000012403279 525068980 /nfs/dbraw/zinc/06/89/80/525068980.db2.gz QBKJWGPMPRKAAT-UHFFFAOYSA-N 0 0 433.527 5.191 10 0 IKAERN COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2noc3c2CCCC3)cc1C ZINC000011934266 525277184 /nfs/dbraw/zinc/27/71/84/525277184.db2.gz ZKZLPGPICOWIRR-AREMUKBSSA-N 0 0 441.531 5.140 10 0 IKAERN COc1ccc([C@H]2CCN(Cc3cccc(OC)c3OC)c3c(C)cccc3S2)cc1 ZINC000012212844 525420918 /nfs/dbraw/zinc/42/09/18/525420918.db2.gz WGHKNQGOLLCIJT-HSZRJFAPSA-N 0 0 435.589 6.265 10 0 IKAERN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCC1CCCC1)[C@H]3c1ccccc1OC ZINC000023426344 525481256 /nfs/dbraw/zinc/48/12/56/525481256.db2.gz WXIUIHMDLMTSBE-MHZLTWQESA-N 0 0 432.564 5.630 10 0 IKAERN Cc1ccc(-c2nc(C(=O)Nc3cc(-c4cccc(F)c4)no3)c3n2CCCCC3)cc1 ZINC000020904567 525801970 /nfs/dbraw/zinc/80/19/70/525801970.db2.gz SYFGHWRHLDCOAC-UHFFFAOYSA-N 0 0 430.483 5.631 10 0 IKAERN CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(NC(C)=O)s2)cc1 ZINC000020419246 526065280 /nfs/dbraw/zinc/06/52/80/526065280.db2.gz IJIWCJZKLPDRLQ-RUZDIDTESA-N 0 0 447.629 6.057 10 0 IKAERN Cc1ccc(C(=O)N(Cc2nccn2Cc2c(C)cc(C)cc2C)Cc2cccnc2)cc1 ZINC000035979769 526077665 /nfs/dbraw/zinc/07/76/65/526077665.db2.gz VEFQEIPBMWGIQY-UHFFFAOYSA-N 0 0 438.575 5.403 10 0 IKAERN O=C(C1CCCC1)N1CCC[C@@H]1c1nc2cc(-c3ccccc3C(F)(F)F)ccc2o1 ZINC000034908379 526297305 /nfs/dbraw/zinc/29/73/05/526297305.db2.gz JJQKSFYPJHLUDN-HXUWFJFHSA-N 0 0 428.454 6.367 10 0 IKAERN O=C(CC1CCCC1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 ZINC000012190768 526353304 /nfs/dbraw/zinc/35/33/04/526353304.db2.gz YADDMGCADRRHQV-DEOSSOPVSA-N 0 0 427.610 5.458 10 0 IKAERN Fc1ccccc1CN(Cc1ccco1)C(=S)Nc1ccc(Cl)cc1C(F)(F)F ZINC000020494991 526409703 /nfs/dbraw/zinc/40/97/03/526409703.db2.gz FCWWPFURTMQXRK-UHFFFAOYSA-N 0 0 442.865 6.490 10 0 IKAERN O=C(c1ccccc1)[C@@H]1CCCN(Cc2nc3ccccc3c(NCc3cccs3)n2)C1 ZINC000012167579 526795925 /nfs/dbraw/zinc/79/59/25/526795925.db2.gz WXMURBCKCWXGGE-HXUWFJFHSA-N 0 0 442.588 5.398 10 0 IKAERN O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1 ZINC000012572374 526955975 /nfs/dbraw/zinc/95/59/75/526955975.db2.gz IGLURRTXUYTCIM-UHFFFAOYSA-N 0 0 449.721 5.917 10 0 IKAERN O=C(COc1ccc2ccccc2c1)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1 ZINC000012572507 526973465 /nfs/dbraw/zinc/97/34/65/526973465.db2.gz NBEVNRDPOLAFKF-UHFFFAOYSA-N 0 0 430.891 5.763 10 0 IKAERN O=C(N[C@H](c1ccccn1)C(F)(F)F)c1csc2nc(-c3ccccc3Cl)cn12 ZINC000012194755 527009506 /nfs/dbraw/zinc/00/95/06/527009506.db2.gz WMEZMKCANCNXTK-MRXNPFEDSA-N 0 0 436.846 5.145 10 0 IKAERN [NH3+]CCCCCCCCCC[C@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000091351875 527174347 /nfs/dbraw/zinc/17/43/47/527174347.db2.gz QACHIUJZSOWOAX-XMMPIXPASA-N 0 0 437.580 5.513 10 0 IKAERN Cc1ncc([C@@H]2CC=C(C)[C@H](c3ccccc3)N2C(=O)c2ccccc2)cc1-c1ccccc1 ZINC000020295350 527308218 /nfs/dbraw/zinc/30/82/18/527308218.db2.gz ZLYZIICHBNDFKN-XZWHSSHBSA-N 0 0 444.578 7.332 10 0 IKAERN O=C(/C=C\c1cccc(Cl)c1)NCC1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1 ZINC000033307119 527656676 /nfs/dbraw/zinc/65/66/76/527656676.db2.gz IVXCKLMGEGOJAW-FKJILZIQSA-N 0 0 443.374 5.075 10 0 IKAERN FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1cccnc1)C[C@H]1CC=CCC1 ZINC000020479283 527680105 /nfs/dbraw/zinc/68/01/05/527680105.db2.gz MLWSZDPRGOKKFW-HNNXBMFYSA-N 0 0 439.934 6.309 10 0 IKAERN FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1ccco1)Cc1cccs1 ZINC000020479609 527680618 /nfs/dbraw/zinc/68/06/18/527680618.db2.gz QVWMAKOGZULXFS-UHFFFAOYSA-N 0 0 430.904 6.413 10 0 IKAERN FC(F)(F)c1ccc(Cl)cc1NC(=S)N(Cc1ccco1)Cc1cccs1 ZINC000020479605 527683034 /nfs/dbraw/zinc/68/30/34/527683034.db2.gz IVOBXXTXXYQARU-UHFFFAOYSA-N 0 0 430.904 6.413 10 0 IKAERN FC(F)(F)c1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)C[C@H]1CC=CCC1 ZINC000020479268 527683202 /nfs/dbraw/zinc/68/32/02/527683202.db2.gz XZVFDWACLZEEAJ-HNNXBMFYSA-N 0 0 439.934 6.309 10 0 IKAERN O=C(Nc1ccc(OC(F)(F)F)cc1)OCc1nccn1Cc1ccc(Cl)cc1 ZINC000001039383 555609392 /nfs/dbraw/zinc/60/93/92/555609392.db2.gz OMFFAGNHACULDU-UHFFFAOYSA-N 0 0 425.794 5.232 10 0 IKAERN O=[N+]([O-])C(=C(Cl)C(Cl)Br)C(=Nc1ccccc1)Nc1ccccc1 ZINC000001856733 555720998 /nfs/dbraw/zinc/72/09/98/555720998.db2.gz IPSXGPJPKLLOEA-SQFISAMPSA-N 0 0 429.101 5.698 10 0 IKAERN CCOC(=O)[C@H](C)Oc1cc2occ(-c3nc(-c4ccccc4)cs3)c(=O)c2cc1CC ZINC000002029203 555728025 /nfs/dbraw/zinc/72/80/25/555728025.db2.gz QNNJNFHKGUYUSY-HNNXBMFYSA-N 0 0 449.528 5.476 10 0 IKAERN CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(F)c3)C2=O)cc1)c1ccccc1 ZINC000034733982 555878438 /nfs/dbraw/zinc/87/84/38/555878438.db2.gz HWXLIPHSIKALQQ-RUZDIDTESA-N 0 0 445.538 5.790 10 0 IKAERN C[C@]12C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 ZINC000003097044 555886067 /nfs/dbraw/zinc/88/60/67/555886067.db2.gz YHEKNVIRWNDOCZ-BBLPBDBVSA-N 0 0 434.322 5.780 10 0 IKAERN O=C(/C=C/c1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1 ZINC000034908032 555921325 /nfs/dbraw/zinc/92/13/25/555921325.db2.gz ZOPGWMJGAUCKIZ-IYJBSMEOSA-N 0 0 430.454 6.150 10 0 IKAERN CC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000004198263 555975589 /nfs/dbraw/zinc/97/55/89/555975589.db2.gz COOZGGGKFWAJJR-CYBMUJFWSA-N 0 0 445.368 5.164 10 0 IKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(C)(C)C)CC[C@H](C(C)(C)C)C2 ZINC000006238136 556081630 /nfs/dbraw/zinc/08/16/30/556081630.db2.gz RRWZTRCWQZKYSP-INIZCTEOSA-N 0 0 426.626 5.988 10 0 IKAERN COc1ccc(-c2nc(CN3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)c(OC)c1 ZINC000011819796 556361892 /nfs/dbraw/zinc/36/18/92/556361892.db2.gz BBGCOBIFRQCPRC-NRFANRHFSA-N 0 0 436.487 5.020 10 0 IKAERN COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2nc4ccccc4s2)CC3)cc1Cl ZINC000012080303 556398693 /nfs/dbraw/zinc/39/86/93/556398693.db2.gz LKCFWNCBVIXALN-MRXNPFEDSA-N 0 0 441.984 5.199 10 0 IKAERN CCCCCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2ON1c1ccc(Cl)c(Cl)c1 ZINC000013467554 556507073 /nfs/dbraw/zinc/50/70/73/556507073.db2.gz QNXQIEXQGLIJBX-HBMCJLEFSA-N 0 0 447.362 5.642 10 0 IKAERN Cc1ccc(N2C[C@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)co4)cc3)CC2=O)cc1 ZINC000033274143 556558252 /nfs/dbraw/zinc/55/82/52/556558252.db2.gz GDAJQXSNDHKTAE-OAQYLSRUSA-N 0 0 437.499 5.309 10 0 IKAERN CSc1ccc(Oc2ccc(Br)cc2CN(C)C(=O)OC(C)(C)C)cc1 ZINC000033414769 556564029 /nfs/dbraw/zinc/56/40/29/556564029.db2.gz GHELSEYTDMWQSL-UHFFFAOYSA-N 0 0 438.387 6.330 10 0 IKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000038429172 556612662 /nfs/dbraw/zinc/61/26/62/556612662.db2.gz GRPNWQFOKYUABH-RSKUXYSASA-N 0 0 444.744 8.771 10 0 biogenic IKAERN CCOC(=O)C(C=Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000016682022 556624165 /nfs/dbraw/zinc/62/41/65/556624165.db2.gz UUYLCEWTSVRPAO-LFIBNONCSA-N 0 0 446.347 5.222 10 0 IKAERN CCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC ZINC000016692864 556627963 /nfs/dbraw/zinc/62/79/63/556627963.db2.gz FMBNPTPQRBPGNT-ZDLGFXPLSA-N 0 0 438.332 6.032 10 0 IKAERN COc1ccc(OC)c(NC(=S)N(Cc2ccccc2)Cc2ccc(Cl)cc2)c1 ZINC000017095218 556658636 /nfs/dbraw/zinc/65/86/36/556658636.db2.gz ZKDXCTCRXOIEJA-UHFFFAOYSA-N 0 0 426.969 5.756 10 0 IKAERN COc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)cc1Cl ZINC000017097430 556661666 /nfs/dbraw/zinc/66/16/66/556661666.db2.gz UVNSEGUGSTWGHQ-UHFFFAOYSA-N 0 0 431.388 6.401 10 0 IKAERN Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OC[C@@H]3CC=CCC3)cc2)cc1 ZINC000011912684 556672456 /nfs/dbraw/zinc/67/24/56/556672456.db2.gz PFBOULDDLKMIAB-RUZDIDTESA-N 0 0 426.560 5.968 10 0 IKAERN CCCn1c(CCc2ccccc2NC(=O)c2cccc(N(C)C)c2)nc2ccccc21 ZINC000033019738 556684609 /nfs/dbraw/zinc/68/46/09/556684609.db2.gz AFWVWVMFZPZJJH-UHFFFAOYSA-N 0 0 426.564 5.550 10 0 IKAERN Cc1c([C@@H](C)NCc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F ZINC000019148396 556707161 /nfs/dbraw/zinc/70/71/61/556707161.db2.gz PIHSZZXCLPKKJY-CYBMUJFWSA-N 0 0 428.483 5.572 10 0 IKAERN CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1 ZINC000058310951 556779856 /nfs/dbraw/zinc/77/98/56/556779856.db2.gz RZHUSCFFCYKNSR-CQSZACIVSA-N 0 0 446.532 5.223 10 0 IKAERN COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)c(OC)c1 ZINC000058899683 556792829 /nfs/dbraw/zinc/79/28/29/556792829.db2.gz LSZSFZDFOZFVJM-KUFXCBRLSA-N 0 0 441.571 6.239 10 0 IKAERN Cc1c2c(c(C)c(O)c1C)[C@@H](C)[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000065740377 556837778 /nfs/dbraw/zinc/83/77/78/556837778.db2.gz PMIMOLIQGNWOJE-FUAUULSLSA-N 0 0 430.717 9.011 10 0 in-vitro IKAERN Cc1c2c(c(C)c(O)c1C)[C@@H](C)[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000065740372 556837826 /nfs/dbraw/zinc/83/78/26/556837826.db2.gz PMIMOLIQGNWOJE-IGBNWMJKSA-N 0 0 430.717 9.011 10 0 in-vitro IKAERN COc1ccc(NC(=S)N(Cc2ccccc2)Cc2c(F)cccc2Cl)cc1OC ZINC000020259158 557004163 /nfs/dbraw/zinc/00/41/63/557004163.db2.gz JPYLIIRLALIQCZ-UHFFFAOYSA-N 0 0 444.959 5.896 10 0 IKAERN CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)sc2c1 ZINC000020310177 557007236 /nfs/dbraw/zinc/00/72/36/557007236.db2.gz UPRARRPJWNNMQC-UHFFFAOYSA-N 0 0 426.350 5.292 10 0 IKAERN COc1cccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Cl)cc2C)c1OC ZINC000020352567 557009420 /nfs/dbraw/zinc/00/94/20/557009420.db2.gz JAZSFUADAAEAMH-UHFFFAOYSA-N 0 0 440.996 6.065 10 0 IKAERN Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Sc3nc4ccccc4o3)n2)cc1 ZINC000020367904 557012150 /nfs/dbraw/zinc/01/21/50/557012150.db2.gz HFCUIHISDXWLAK-UHFFFAOYSA-N 0 0 440.532 6.268 10 0 IKAERN Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1ccc(Br)cc1 ZINC000020418205 557014758 /nfs/dbraw/zinc/01/47/58/557014758.db2.gz FJHBPXQPPYRQHW-UHFFFAOYSA-N 0 0 439.422 6.465 10 0 IKAERN Cc1nn(C)c2nc(OCc3nc(-c4cc(C)ccc4C)oc3C)cc(C(F)(F)F)c12 ZINC000045995719 557015526 /nfs/dbraw/zinc/01/55/26/557015526.db2.gz LDAKJYBTHYBCDP-UHFFFAOYSA-N 0 0 430.430 5.455 10 0 IKAERN OCc1ccc([C@@H](O)C[C@H](O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 ZINC000087493677 557114611 /nfs/dbraw/zinc/11/46/11/557114611.db2.gz UTLBVMNTOXSISR-GOTSBHOMSA-N 0 0 447.556 5.078 10 0 IKAERN O=C1c2ccc(OCc3ccccc3)cc2OC[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000095081485 557156156 /nfs/dbraw/zinc/15/61/56/557156156.db2.gz KJZKIDOBXGHCEL-MHZLTWQESA-N 0 0 436.507 6.204 10 0 IKAERN C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000005922906 557281586 /nfs/dbraw/zinc/28/15/86/557281586.db2.gz JSPGKOBNHWTKNT-CPGXJQKCSA-N 0 0 442.728 7.140 10 0 biogenic IKAERN Cc1ccc(NC(=O)N2CCC(CC(=O)Nc3ccc(C)cc3Br)CC2)cc1 ZINC000032974466 557319992 /nfs/dbraw/zinc/31/99/92/557319992.db2.gz YYXGYTXHYUUTTI-UHFFFAOYSA-N 0 0 444.373 5.339 10 0 IKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]2(O)C1 ZINC000118912636 557404657 /nfs/dbraw/zinc/40/46/57/557404657.db2.gz XGBHFLNWQIPOQW-ZEHOLNDISA-N 0 0 446.716 7.154 10 0 IKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)Oc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000118914431 557405230 /nfs/dbraw/zinc/40/52/30/557405230.db2.gz RCDZRGVCEBNMCW-XMLICAENSA-N 0 0 436.592 6.103 10 0 IKAERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)[C@H]2O ZINC000118920459 557406227 /nfs/dbraw/zinc/40/62/27/557406227.db2.gz NKLBOHZLKULONG-CFAQCUINSA-N 0 0 443.469 7.236 10 0 IKAERN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1cccc(Br)c1)[C@@H]2O ZINC000118920457 557406261 /nfs/dbraw/zinc/40/62/61/557406261.db2.gz NKLBOHZLKULONG-RWTRYHDWSA-N 0 0 443.469 7.236 10 0 IKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@@]21C ZINC000038791725 557602892 /nfs/dbraw/zinc/60/28/92/557602892.db2.gz HPBJDQZFOWHNAQ-QXHKUGGASA-N 0 0 448.713 6.230 10 0 in-vitro IKAERN COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c(=O)c-2c1O)C=CC(C)(C)O3 ZINC000049181579 560084100 /nfs/dbraw/zinc/08/41/00/560084100.db2.gz PTYKSEHNIOQJNZ-UHFFFAOYSA-N 0 0 434.488 5.573 10 0 biogenic,in-vitro IKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)CO)[C@H]3CC[C@@]21C ZINC000004096551 560194160 /nfs/dbraw/zinc/19/41/60/560194160.db2.gz DWEXIFLNCXYYAA-QQHSWTODSA-N 0 0 430.717 6.997 10 0 in-vitro,metabolite IKAERN CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000005963891 560203941 /nfs/dbraw/zinc/20/39/41/560203941.db2.gz YDNYDUBBAZTLTQ-LIVJDELJSA-N 0 0 444.744 7.220 10 0 in-vitro IKAERN O=C(CSc1ncnc2sc3c(c21)CCCC3)Nc1nc(-c2ccccc2)cs1 ZINC000000888492 562919530 /nfs/dbraw/zinc/91/95/30/562919530.db2.gz QSHYKBLDZOSUTR-UHFFFAOYSA-N 0 0 438.603 5.424 10 0 IKAERN CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C ZINC000001863676 562925156 /nfs/dbraw/zinc/92/51/56/562925156.db2.gz PNJBOAVCVAVRGR-UDCAXGDQSA-N 0 0 428.745 8.249 10 0 in-vitro IKAERN CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12 ZINC000004097019 562941733 /nfs/dbraw/zinc/94/17/33/562941733.db2.gz BFNSRKHIVITRJP-VJBYBJRLSA-N 0 0 428.745 8.249 10 0 endogenous,in-man IKAERN Cc1ccc(N=C(SCc2ccccc2)C(=C(Cl)C(Cl)Cl)[N+](=O)[O-])c(C)c1 ZINC000005582439 562944276 /nfs/dbraw/zinc/94/42/76/562944276.db2.gz ZWXCBAJPUCPGOR-ZPHPHTNESA-N 0 0 443.783 6.980 10 0 IKAERN COc1ccccc1CNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1 ZINC000009432960 562970858 /nfs/dbraw/zinc/97/08/58/562970858.db2.gz DRTXUXSSVIINLL-ZEQRLZLVSA-N 0 0 448.588 5.010 10 0 IKAERN COc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@H]2c2cccs2)c1 ZINC000009433393 562970923 /nfs/dbraw/zinc/97/09/23/562970923.db2.gz MOIFUHFDERUUTH-RPWUZVMVSA-N 0 0 446.572 5.619 10 0 IKAERN COc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@H]2c2cccs2)c1 ZINC000009433394 562970929 /nfs/dbraw/zinc/97/09/29/562970929.db2.gz MOIFUHFDERUUTH-ZEQRLZLVSA-N 0 0 446.572 5.619 10 0 IKAERN O=C1N(Cc2ccccc2)C(=S)NC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000013642230 562998560 /nfs/dbraw/zinc/99/85/60/562998560.db2.gz INYRYOBBDZMTPK-UHFFFAOYSA-N 0 0 427.356 5.154 10 0 IKAERN CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)cc1 ZINC000026894809 563037807 /nfs/dbraw/zinc/03/78/07/563037807.db2.gz YFDCPQXLSIJNFD-GOSISDBHSA-N 0 0 437.414 7.742 10 0 IKAERN CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1 ZINC000026946517 563038064 /nfs/dbraw/zinc/03/80/64/563038064.db2.gz WQTIHJORCCUQBO-DNQXCXABSA-N 0 0 449.591 5.290 10 0 IKAERN C/C(=C\c1ccc(OCCN2CCOCC2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000027558006 563043892 /nfs/dbraw/zinc/04/38/92/563043892.db2.gz OUQPTBCOEKUHBH-LSDHQDQOSA-N 0 0 433.636 6.307 10 0 in-man IKAERN CC[C@@H](c1ccc(Br)c(O)c1)[C@H](CC)c1ccc(Br)c(O)c1 ZINC000027652287 563045249 /nfs/dbraw/zinc/04/52/49/563045249.db2.gz KMSZUVQDGFOTMZ-OKILXGFUSA-N 0 0 428.164 6.310 10 0 IKAERN O=C(c1cccc(Cl)c1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1 ZINC000028524069 563056442 /nfs/dbraw/zinc/05/64/42/563056442.db2.gz AFKXGCRKLGXFGG-UHFFFAOYSA-N 0 0 433.360 5.932 10 0 IKAERN Cc1cccc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c1C ZINC000033868116 563084968 /nfs/dbraw/zinc/08/49/68/563084968.db2.gz FDURIJOBZOCCNC-UHFFFAOYSA-N 0 0 429.564 5.026 10 0 IKAERN O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCCCC3)ccc2c1 ZINC000038145030 563096273 /nfs/dbraw/zinc/09/62/73/563096273.db2.gz SEMAZIYLKBENKU-UHFFFAOYSA-N 0 0 441.497 6.205 10 0 IKAERN O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cccc(Br)c1 ZINC000040866804 563108859 /nfs/dbraw/zinc/10/88/59/563108859.db2.gz QGMKKPAYVLKVTD-UHFFFAOYSA-N 0 0 430.689 5.002 10 0 IKAERN Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc(C(C)C)s3)c2)c1 ZINC000040913730 563111096 /nfs/dbraw/zinc/11/10/96/563111096.db2.gz PYSDMOIFDZZCNU-UHFFFAOYSA-N 0 0 427.957 6.041 10 0 IKAERN CNc1ncc2cc(-c3c(C)ccc4c3ccnc4Nc3ccc(Cl)cc3)ccc2n1 ZINC000045291349 563128853 /nfs/dbraw/zinc/12/88/53/563128853.db2.gz YYJKKZBMQNEKLK-UHFFFAOYSA-N 0 0 425.923 6.592 10 0 IKAERN O=c1c2ccccc2nc(-c2ccccc2)n1-c1nc2ccc(Br)cc2s1 ZINC000090550156 563180597 /nfs/dbraw/zinc/18/05/97/563180597.db2.gz WUDASQXBPWSGCY-UHFFFAOYSA-N 0 0 434.318 5.425 10 0 IKAERN COc1ccc2c(c1)CCc1c-2noc1-c1ccc(C)c(NC(=O)c2sccc2C)c1 ZINC000025145391 568640403 /nfs/dbraw/zinc/64/04/03/568640403.db2.gz YCZRPBRTTXMFRE-UHFFFAOYSA-N 0 0 430.529 6.046 10 0 IKAERN CCn1c(SCc2c(F)cc(F)cc2F)nnc1-c1c2c(nc3ccccc31)CCC2 ZINC000025147560 568641359 /nfs/dbraw/zinc/64/13/59/568641359.db2.gz SVNJWUZIAATPNI-UHFFFAOYSA-N 0 0 440.494 5.712 10 0 IKAERN O=C(NCc1cccs1)c1nn(Cc2ccccc2)c2nccc(-c3cccs3)c12 ZINC000025160861 568645851 /nfs/dbraw/zinc/64/58/51/568645851.db2.gz TUSFTURMHUQOMC-UHFFFAOYSA-N 0 0 430.558 5.200 10 0 IKAERN CC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 ZINC000006030266 568740398 /nfs/dbraw/zinc/74/03/98/568740398.db2.gz KKWJCGCIAHLFNE-OYURQRGWSA-N 0 0 442.728 7.450 10 0 biogenic IKAERN COc1ccc2c(c1)[C@H](S(=O)(=O)c1ccccc1)[C@@H](C)[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000077302362 568784923 /nfs/dbraw/zinc/78/49/23/568784923.db2.gz YNSWRBIARUSJLI-MMWDCRDKSA-N 0 0 440.605 5.131 10 0 in-vitro IKAERN COc1ccc2c(c1)[C@H](S(=O)(=O)c1ccccc1)[C@H](C)[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000077302357 568784999 /nfs/dbraw/zinc/78/49/99/568784999.db2.gz YNSWRBIARUSJLI-HLDOOMMESA-N 0 0 440.605 5.131 10 0 in-vitro IKAERN O=S(=O)(c1ccc(Cl)cc1)n1c2ccccc2nc1SCc1ccc(Cl)cc1 ZINC000006180960 568867794 /nfs/dbraw/zinc/86/77/94/568867794.db2.gz YBUZDXNTIIENDG-UHFFFAOYSA-N 0 0 449.384 5.872 10 0 IKAERN Cc1cccc(-c2nnc(NC(=O)[C@@H](NC(=O)c3ccc4ccccc4c3)C(C)C)s2)c1 ZINC000016614348 568925894 /nfs/dbraw/zinc/92/58/94/568925894.db2.gz CQNRICKQQVAXQX-NRFANRHFSA-N 0 0 444.560 5.060 10 0 IKAERN CCN1CCN(C(=O)c2ccc(-c3c(-c4ccc(C)cc4)ncn3C3CCCCC3)o2)CC1 ZINC000064669341 568943226 /nfs/dbraw/zinc/94/32/26/568943226.db2.gz VPJQVSMNSGTNKF-UHFFFAOYSA-N 0 0 446.595 5.401 10 0 IKAERN C[C@@H](C(=O)Nc1cccc(Cl)c1F)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000064847867 568971133 /nfs/dbraw/zinc/97/11/33/568971133.db2.gz SDOAWFVUIXRAAF-CYBMUJFWSA-N 0 0 438.330 5.651 10 0 IKAERN COc1ccc(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000036246383 568981688 /nfs/dbraw/zinc/98/16/88/568981688.db2.gz NFPVGHNSQNGDIG-UHFFFAOYSA-N 0 0 431.941 5.061 10 0 IKAERN COc1cccc(CN(C[C@@H]2CC(c3ccccc3Cl)=NO2)C(=O)C2CCCC2)c1 ZINC000006872043 569094827 /nfs/dbraw/zinc/09/48/27/569094827.db2.gz QNNJXKDPFCQSMB-FQEVSTJZSA-N 0 0 426.944 5.061 10 0 IKAERN COc1cccc(CN(C[C@H]2CC(c3ccccc3Cl)=NO2)C(=O)C2CCCC2)c1 ZINC000006872045 569094831 /nfs/dbraw/zinc/09/48/31/569094831.db2.gz QNNJXKDPFCQSMB-HXUWFJFHSA-N 0 0 426.944 5.061 10 0 IKAERN CCc1ccc(NC(=O)[C@@H](CSCc2ccccc2)N2Cc3ccccc3C2=O)cc1 ZINC000008598143 569113231 /nfs/dbraw/zinc/11/32/31/569113231.db2.gz WDXPCCYSGGUVCN-XMMPIXPASA-N 0 0 430.573 5.146 10 0 IKAERN CC(C)(C)OC(=O)N1CCC(O[C@H](c2ccccc2)c2cccc(Br)n2)CC1 ZINC000498051088 569158706 /nfs/dbraw/zinc/15/87/06/569158706.db2.gz OLWVAKYSJUHHSC-HXUWFJFHSA-N 0 0 447.373 5.350 10 0 IKAERN O=C(OCc1ccccc1)c1cn(C2CC2)c2cc(F)c(OCc3ccccc3)cc2c1=O ZINC000077273052 569181742 /nfs/dbraw/zinc/18/17/42/569181742.db2.gz RDQMURXWUOBVCR-UHFFFAOYSA-N 0 0 443.474 5.412 10 0 in-vitro IKAERN CC(C)(C)NC(=O)c1ccc(/C=C2\SC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000027229721 569186857 /nfs/dbraw/zinc/18/68/57/569186857.db2.gz QUFQJLKNWNATEV-BOPFTXTBSA-N 0 0 448.466 5.475 10 0 IKAERN COc1ccccc1N1CC(=O)N(c2ccc(C)cc2C)[C@H](/C(C)=C\c2ccccc2)C1=O ZINC000208306144 569189436 /nfs/dbraw/zinc/18/94/36/569189436.db2.gz ZQSWSQIKTQGMNT-LXOAICFUSA-N 0 0 440.543 5.164 10 0 IKAERN COc1ccccc1N1CC(=O)N(c2ccc(C)cc2C)[C@@H](/C(C)=C\c2ccccc2)C1=O ZINC000208306188 569189471 /nfs/dbraw/zinc/18/94/71/569189471.db2.gz ZQSWSQIKTQGMNT-ZOOVNEQTSA-N 0 0 440.543 5.164 10 0 IKAERN CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000037441302 569196706 /nfs/dbraw/zinc/19/67/06/569196706.db2.gz RAJPGDRAEZABCX-QGZVFWFLSA-N 0 0 434.367 5.497 10 0 IKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]2C1 ZINC000101706138 569250364 /nfs/dbraw/zinc/25/03/64/569250364.db2.gz UBUHIKQRNDOKCZ-UMJZTMKESA-N 0 0 442.728 7.140 10 0 IKAERN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000003098438 569256500 /nfs/dbraw/zinc/25/65/00/569256500.db2.gz UPALPVBZWKOTSH-AREMUKBSSA-N 0 0 445.559 5.577 10 0 IKAERN CC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c3ccccc3n(Cc3ccccc3)c12 ZINC000048523616 569257998 /nfs/dbraw/zinc/25/79/98/569257998.db2.gz AQGLOJXIQWKJAT-UHFFFAOYSA-N 0 0 426.903 6.029 10 0 IKAERN O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccc(Cl)cc1 ZINC000048544752 569258043 /nfs/dbraw/zinc/25/80/43/569258043.db2.gz KFSZVXFFISGOSP-LHHJGKSTSA-N 0 0 442.740 6.333 10 0 IKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1cc(Cl)ccc1Cl ZINC000048544649 569258106 /nfs/dbraw/zinc/25/81/06/569258106.db2.gz WBWLOOBJNZCXFZ-JXMROGBWSA-N 0 0 426.221 6.924 10 0 IKAERN O=C1CCCC2=C1C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)C1=C(CCCC1=O)N2 ZINC000048544549 569258135 /nfs/dbraw/zinc/25/81/35/569258135.db2.gz MGIPVNVTBPDAKH-UHFFFAOYSA-N 0 0 428.315 5.954 10 0 IKAERN COc1cccc(/C=C/C(=O)Nc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1 ZINC000048545515 569258162 /nfs/dbraw/zinc/25/81/62/569258162.db2.gz XGWMLJULAXYGHJ-VGOFMYFVSA-N 0 0 428.315 6.233 10 0 IKAERN COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)ccc1OCc1ccc(F)cc1 ZINC000048545991 569258166 /nfs/dbraw/zinc/25/81/66/569258166.db2.gz WNXVLZKBOFMXDN-UKTHLTGXSA-N 0 0 445.412 6.084 10 0 IKAERN CC1=C(C#N)[C@@H](c2ccc(OCc3ccc(Cl)cc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000048545383 569258244 /nfs/dbraw/zinc/25/82/44/569258244.db2.gz SLZBDTUMPHMNEG-XMMPIXPASA-N 0 0 432.951 6.047 10 0 IKAERN CCc1cc(Cc2ccc(Cl)c(NC(N)=S)c2CC)cc(Cl)c1NC(N)=S ZINC000048547747 569258343 /nfs/dbraw/zinc/25/83/43/569258343.db2.gz PQBMDONLDRUQDM-UHFFFAOYSA-N 0 0 441.453 5.020 10 0 IKAERN C[C@@H]1[C@H](O)CC[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@@H]3CC[C@]12C ZINC000248341979 569270930 /nfs/dbraw/zinc/27/09/30/569270930.db2.gz XCDQFROEGGNAER-ALYSPDBLSA-N 0 0 428.745 8.249 10 0 IKAERN CC(C)=C1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@]12C ZINC000248272893 569270988 /nfs/dbraw/zinc/27/09/88/569270988.db2.gz QXLHERKASGLBEY-UNHLNKRNSA-N 0 0 426.729 8.623 10 0 IKAERN CC(C)=C1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]12C ZINC000248272888 569271035 /nfs/dbraw/zinc/27/10/35/569271035.db2.gz QXLHERKASGLBEY-NTNIMAIXSA-N 0 0 426.729 8.623 10 0 IKAERN CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 ZINC000263615385 569282294 /nfs/dbraw/zinc/28/22/94/569282294.db2.gz CCORPVHYPHHRKB-UBCSRDPNSA-N 0 0 442.728 8.350 10 0 IKAERN O=C(Nc1ccc(F)c(Cl)c1)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 ZINC000002937876 569426388 /nfs/dbraw/zinc/42/63/88/569426388.db2.gz JEDXZMGESXACGG-UHFFFAOYSA-N 0 0 427.262 5.689 10 0 IKAERN CC[C@@H](Sc1nc2ccccc2c(NCCc2ccccc2)n1)C(=O)NCc1ccco1 ZINC000002941509 569426640 /nfs/dbraw/zinc/42/66/40/569426640.db2.gz CTXZRTFZIRVRLO-JOCHJYFZSA-N 0 0 446.576 5.065 10 0 IKAERN CCOc1ccccc1NC(=O)NCCC1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000033125769 569584544 /nfs/dbraw/zinc/58/45/44/569584544.db2.gz QMVVITGVHQIQCO-UHFFFAOYSA-N 0 0 444.963 5.194 10 0 IKAERN