smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCC[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094922 717141073 /nfs/dbraw/zinc/14/10/73/717141073.db2.gz PWZJXSPDNGIODC-XZOQPEGZSA-O 0 0 444.677 5.311 1 30 in-vitro IKEFRN C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C ZINC000069482353 290672390 /nfs/dbraw/zinc/67/23/90/290672390.db2.gz UEWBRSZKEWLYPN-PBWLKOAKSA-N 0 0 426.729 8.335 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(C)=C/CC/C(C)=C/CO ZINC000013412219 291394151 /nfs/dbraw/zinc/39/41/51/291394151.db2.gz AUDADELPAKYMJB-WVEORMEDSA-N 0 0 426.729 9.433 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@@H]1CC/C(C)=C/CC[C@]23C(=O)O[C@H]1[C@H]2[C@@]12C=C(CCC=C(C)CC/C=C(\C)C1)[C@H]3O2 ZINC000103587326 291394154 /nfs/dbraw/zinc/39/41/54/291394154.db2.gz ZIJCUJGIUKESJO-ZCXMEXRKSA-N 0 0 448.647 7.161 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@@H]1CC[C@@]23CC=C[C@H]4[C@]2(C=CC(C)=C3C1)CC[C@@]41CC[C@@H]2CCC[C@@]23CCC[C@]31O ZINC000085550077 291394241 /nfs/dbraw/zinc/39/42/41/291394241.db2.gz MDSBAMQGNUWNOS-SRTBQZLTSA-N 0 0 444.703 8.073 1 30 biogenic,in-vitro IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(O)C(=O)C[C@]3(C)CC[C@]12C ZINC000066100553 291399991 /nfs/dbraw/zinc/39/99/91/291399991.db2.gz LLINHWDEBZOLGN-UNQYGWCUSA-N 0 0 436.592 5.537 1 30 biogenic,in-vitro IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C ZINC000005823171 291399999 /nfs/dbraw/zinc/39/99/99/291399999.db2.gz QIRUFAFQGKOTKA-ZRWKYKNNSA-N 0 0 436.592 5.393 1 30 biogenic,in-vivo IKEFRN CCCCCCCCCCCCCCCCC[C@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1 ZINC000095911871 291402672 /nfs/dbraw/zinc/40/26/72/291402672.db2.gz BHWYIGCAPQMCPS-QHCPKHFHSA-N 0 0 446.672 8.310 1 30 biogenic,in-vitro IKEFRN CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O ZINC000059200541 520828784 /nfs/dbraw/zinc/82/87/84/520828784.db2.gz LTVDFSLWFKLJDQ-KERYWQKISA-N 0 0 446.716 7.761 1 30 in-man IKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H](O)C(Cl)(Cl)Cl ZINC000084759529 525351558 /nfs/dbraw/zinc/35/15/58/525351558.db2.gz DNADMXUXHNLBKR-RBZZARIASA-N 0 0 435.819 5.592 1 30 in-man IKEFRN C=C(CC[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)C(C)C ZINC000253641650 574421782 /nfs/dbraw/zinc/42/17/82/574421782.db2.gz RHQVURMSSJFKAS-NCYHPUFFSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O ZINC000256450464 574422494 /nfs/dbraw/zinc/42/24/94/574422494.db2.gz PCIZFQVDNDHRPP-PXILDKMYSA-N 0 0 428.657 5.657 1 30 endogenous,in-man IKEFRN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccc(C(C)(C)C)cc1 ZINC000015979125 556570541 /nfs/dbraw/zinc/57/05/41/556570541.db2.gz REJRUZRZEKNGGI-MYYYXRDXSA-N 0 0 430.581 5.216 1 30 IKEFRN CCCCCCCN(CCCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000104690620 557327826 /nfs/dbraw/zinc/32/78/26/557327826.db2.gz ZHZHTCCKNDKOQF-LVZFUZTISA-N 0 0 442.691 9.152 1 30 IKEFRN CCCCCCCCCCCCCCCC[C@@H](O)CCCCCC[C@@H](O)CCCCC ZINC000070457433 560047015 /nfs/dbraw/zinc/04/70/15/560047015.db2.gz XUNMITNVENNYCO-URLMMPGGSA-N 0 0 440.797 9.501 1 30 biogenic,in-vitro IKEFRN C/C(=C\CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CC/C=C(\C)CCC(=O)C(C)(C)O ZINC000095914445 560055654 /nfs/dbraw/zinc/05/56/54/560055654.db2.gz LPKUYLCNVCJPTL-HDHMXJLPSA-N 0 0 426.597 5.921 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(OC)c1 ZINC000085880236 560065995 /nfs/dbraw/zinc/06/59/95/560065995.db2.gz SESLBPIXVOYQJJ-XDOYNYLZSA-N 0 0 446.672 8.219 1 30 biogenic,in-vitro IKEFRN CCCCCC/C=C\CCC[C@H](C[NH2+]C)C[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505917 560074726 /nfs/dbraw/zinc/07/47/26/560074726.db2.gz FBZIECZJHPXNSI-UQNXJLDDSA-N 0 0 445.688 6.240 1 30 biogenic,in-vitro IKEFRN CCCCCC/C=C\CCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H](CC(=O)[O-])[C@H]1CC[NH3+] ZINC000085505830 560074741 /nfs/dbraw/zinc/07/47/41/560074741.db2.gz YAXGIBQUYKSCLN-AZQUJGETSA-N 0 0 427.673 7.008 1 30 biogenic,in-vitro IKEFRN CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C#N)ccc2n1 ZINC000000586068 562918239 /nfs/dbraw/zinc/91/82/39/562918239.db2.gz IGGLDYAOSSEPJI-UHFFFAOYSA-N 0 0 432.487 5.095 1 30 IKEFRN Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(C#N)CC3)o1)C(C)(C)CCC2(C)C ZINC000001905778 562925370 /nfs/dbraw/zinc/92/53/70/562925370.db2.gz IZRHUCNGDZLGAW-UHFFFAOYSA-N 0 0 446.635 6.588 1 30 IKEFRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000002788614 562930162 /nfs/dbraw/zinc/93/01/62/562930162.db2.gz NFQXSZFEIROKRM-WGBWUQNOSA-N 0 0 449.522 5.989 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)COCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000003800605 562938233 /nfs/dbraw/zinc/93/82/33/562938233.db2.gz AXZXYLZESSVCIQ-VFXFBGGWSA-N 0 0 446.672 5.331 1 30 IKEFRN C=CC[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000003932355 562939425 /nfs/dbraw/zinc/93/94/25/562939425.db2.gz GSFDFZOSYZNZOA-ROMNCUSUSA-N 0 0 428.745 8.271 1 30 IKEFRN C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21 ZINC000003965276 562940166 /nfs/dbraw/zinc/94/01/66/562940166.db2.gz LMNOKOKSRGEJLQ-CQGIGXBHSA-N 0 0 449.643 5.087 1 30 IKEFRN Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 ZINC000004758165 562943537 /nfs/dbraw/zinc/94/35/37/562943537.db2.gz FKBGHOIYIHEXNW-VAFBSOEGSA-N 0 0 426.578 5.331 1 30 IKEFRN N#CCCN(CCC#N)c1ccc(C(/N=N/c2ccccc2)=N/c2ccc(Cl)cc2)cc1 ZINC000005582783 562944387 /nfs/dbraw/zinc/94/43/87/562944387.db2.gz GFXGMUWGQGZSHB-LGUDKFJLSA-N 0 0 440.938 6.836 1 30 IKEFRN COc1cc(/C=C/C=C2\CC(C)C/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O ZINC000006001650 562945572 /nfs/dbraw/zinc/94/55/72/562945572.db2.gz DMTSUNZUAPGJSW-IIVLXIMASA-N 0 0 432.516 5.693 1 30 IKEFRN O=C1c2ccc(Cl)c(Cl)c2S/C1=C1/Sc2c(ccc(Cl)c2Cl)C1=O ZINC000006002615 562945605 /nfs/dbraw/zinc/94/56/05/562945605.db2.gz LQBJALMMLCOKRD-FOCLMDBBSA-N 0 0 434.152 6.789 1 30 IKEFRN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=C/c5ccccc5)/C(=N\O)[C@@]4(C)CC[C@@H]32)C1 ZINC000006003328 562945673 /nfs/dbraw/zinc/94/56/73/562945673.db2.gz YDTGQMYBRWVALF-SDKGPYMASA-N 0 0 433.592 6.405 1 30 IKEFRN C=C(C)[C@@H](C)CC[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 ZINC000006036473 562946013 /nfs/dbraw/zinc/94/60/13/562946013.db2.gz IXHACUTUTOCSJE-HWTFXIFRSA-N 0 0 440.756 8.415 1 30 biogenic IKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=C\c1ccc([N+](=O)[O-])cc1)/C2=N\O ZINC000006040814 562946031 /nfs/dbraw/zinc/94/60/31/562946031.db2.gz XBRLAACNYRXSOQ-GRCUBCSMSA-N 0 0 436.552 5.742 1 30 IKEFRN C=C(C)C[C@@]1(c2ccccc2)Oc2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21 ZINC000008019829 562948944 /nfs/dbraw/zinc/94/89/44/562948944.db2.gz OTBLYZIAZMUPCC-VWLOTQADSA-N 0 0 433.338 7.206 1 30 IKEFRN N#Cc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@H]2c2cccs2)c1 ZINC000009433573 562970936 /nfs/dbraw/zinc/97/09/36/562970936.db2.gz WKZANDWYWAODKM-RPWUZVMVSA-N 0 0 441.556 5.482 1 30 IKEFRN CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1 ZINC000009562810 562973295 /nfs/dbraw/zinc/97/32/95/562973295.db2.gz DHNKGZRZFTXMAC-QHCPKHFHSA-N 0 0 440.572 5.180 1 30 IKEFRN COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1O)C[C@H](CC=C(C)C)C(C)(C)O2 ZINC000013416226 562986010 /nfs/dbraw/zinc/98/60/10/562986010.db2.gz JJMWPCIGAITBBF-YRYLYKBFSA-N 0 0 438.520 5.394 1 30 IKEFRN COc1cc(/C=N\OC/C=C/C=C(\C)CC[C@@H](O)c2cccs2)cc(OC)c1OC ZINC000013473251 562988184 /nfs/dbraw/zinc/98/81/84/562988184.db2.gz DHZDJFQCAFAICW-HSOIGSSQSA-N 0 0 431.554 5.141 1 30 IKEFRN CCC(N=NC(=S)Nc1ccc(C(F)(F)F)cc1)c1cccc(Br)c1 ZINC000013474233 562988684 /nfs/dbraw/zinc/98/86/84/562988684.db2.gz QNFDDBVENTZDKA-HZHRSRAPSA-N 0 0 430.293 5.980 1 30 IKEFRN COc1cc(CCN(CCc2ccccc2)C(=S)NCCc2ccccc2)ccc1O ZINC000013487683 562989437 /nfs/dbraw/zinc/98/94/37/562989437.db2.gz SZGYIDHTAGPDDH-UHFFFAOYSA-N 0 0 434.605 5.017 1 30 IKEFRN COc1cc(CC[C@@H](Cc2ccccc2)OC(=S)NCCc2ccccc2)ccc1O ZINC000013489517 562989856 /nfs/dbraw/zinc/98/98/56/562989856.db2.gz DWRJLIFHCSPSNJ-QHCPKHFHSA-N 0 0 435.589 5.490 1 30 IKEFRN C=CC[C@@H]1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493646 562990911 /nfs/dbraw/zinc/99/09/11/562990911.db2.gz YTLYEUJDSGNODP-SFHVURJKSA-N 0 0 426.354 6.742 1 30 IKEFRN C=C(CC[C@@H](C)[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)C(C)C ZINC000013542737 562992666 /nfs/dbraw/zinc/99/26/66/562992666.db2.gz HUNLTIZKNQDZEI-UNOQHKPWSA-N 0 0 426.729 8.025 1 30 IKEFRN CCOc1ccc(-c2cc(C#N)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559179 562993828 /nfs/dbraw/zinc/99/38/28/562993828.db2.gz RWTBJMBEVNIOKF-NDEPHWFRSA-N 0 0 448.526 5.535 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CCS[C@@H](C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000013605203 562997207 /nfs/dbraw/zinc/99/72/07/562997207.db2.gz GEVBRBRQHZECDC-ASEKZGADSA-N 0 0 446.785 9.602 1 30 IKEFRN N#Cc1cc2cc(OCc3cccc(C4(O)CCOCC4)c3)ccc2c(-c2ccoc2)c1 ZINC000013606251 562997300 /nfs/dbraw/zinc/99/73/00/562997300.db2.gz ORLBSUXVKNWEPA-UHFFFAOYSA-N 0 0 425.484 5.548 1 30 IKEFRN C=CCOC(=O)C1=C[C@@H](c2csc3ccccc32)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013634530 562998200 /nfs/dbraw/zinc/99/82/00/562998200.db2.gz DZGFGFPYPBPWGW-DVECYGJZSA-N 0 0 436.529 5.054 3 30 IKEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C#N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013760841 563004903 /nfs/dbraw/zinc/00/49/03/563004903.db2.gz KXWQKTYYHUXZRW-YAVATZFESA-N 0 0 443.631 5.889 1 30 IKEFRN C=CCN(CC=C)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1 ZINC000013794537 563007149 /nfs/dbraw/zinc/00/71/49/563007149.db2.gz MOGABCSZKQRXAT-UHFFFAOYSA-N 0 0 430.394 5.402 1 30 IKEFRN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O ZINC000013819845 563009925 /nfs/dbraw/zinc/00/99/25/563009925.db2.gz LVEVTMWLRZZDCH-NHCUHLMSSA-N 0 0 432.695 7.717 1 30 IKEFRN N#Cc1ccn2c(c1)c(OCc1cccc(Cl)c1)c(-c1ccccc1)c2-c1ccccc1 ZINC000013859716 563012400 /nfs/dbraw/zinc/01/24/00/563012400.db2.gz LNYAXVXQKKSXSW-UHFFFAOYSA-N 0 0 434.926 7.377 1 30 IKEFRN CCCCCCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCCCCCC)c1 ZINC000014243074 563014438 /nfs/dbraw/zinc/01/44/38/563014438.db2.gz FJYOXVSNSKDASL-UHFFFAOYSA-N 0 0 442.596 7.048 1 30 IKEFRN CC(C)=C[C@@H](O)C/C(C)=C/CCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O ZINC000014691495 563014870 /nfs/dbraw/zinc/01/48/70/563014870.db2.gz OZNBGGKJHMIWEF-VRGCWMCJSA-N 0 0 426.597 6.244 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc32)cc(OC)c1OC ZINC000014945476 563015215 /nfs/dbraw/zinc/01/52/15/563015215.db2.gz HGPBBNDSZXAUKO-SNAWJCMRSA-N 0 0 438.487 5.441 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)ccc32)c(Cl)cc1Cl ZINC000014945472 563015228 /nfs/dbraw/zinc/01/52/28/563015228.db2.gz SQKNEXBFHCJKNY-UHFFFAOYSA-N 0 0 445.309 5.960 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccnc4)ccc32)c(Cl)cc1Cl ZINC000014945503 563015339 /nfs/dbraw/zinc/01/53/39/563015339.db2.gz GJRVKJRPFCCZKA-SNAWJCMRSA-N 0 0 447.325 6.731 1 30 IKEFRN Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2n1 ZINC000014957191 563015940 /nfs/dbraw/zinc/01/59/40/563015940.db2.gz AIMHAFQTBGSBMF-UHFFFAOYSA-N 0 0 431.417 5.609 1 30 IKEFRN CCCCCCCCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1 ZINC000014978558 563017192 /nfs/dbraw/zinc/01/71/92/563017192.db2.gz JKQNYPLMQCCSFE-PPTMTGTBSA-N 0 0 443.719 9.806 1 30 IKEFRN Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccccc1Cl)c1ccccc1Cl ZINC000017188685 563021491 /nfs/dbraw/zinc/02/14/91/563021491.db2.gz PFEICYROMYNSQH-KOUWUHRQSA-N 0 0 436.302 6.006 1 30 IKEFRN N#C/C(=N\c1ccccc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 ZINC000017211080 563021644 /nfs/dbraw/zinc/02/16/44/563021644.db2.gz JVWDUURTIAJSPV-QCWLDUFUSA-N 0 0 429.479 5.818 1 30 IKEFRN Cc1ccc(/C(=C\C(=O)C(=O)NC23CC4CC(CC(C4)C2)C3)Sc2ccccc2)cc1 ZINC000017224281 563021834 /nfs/dbraw/zinc/02/18/34/563021834.db2.gz RNUBPBPAMLOMDU-AFUMVMLFSA-N 0 0 431.601 5.782 1 30 IKEFRN CCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1 ZINC000017545959 563021964 /nfs/dbraw/zinc/02/19/64/563021964.db2.gz CHNHQVSLPQQBAJ-JDTMCNAFSA-N 0 0 445.622 7.721 3 30 IKEFRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000017457198 563022009 /nfs/dbraw/zinc/02/20/09/563022009.db2.gz NEQLEJMXGSDOED-NBNPCXBWSA-N 0 0 429.563 5.201 1 30 IKEFRN COc1cc(Br)c(/C=N\c2cccc3cc(OC)c(OC)cc32)cc1OC ZINC000018117170 563022279 /nfs/dbraw/zinc/02/22/79/563022279.db2.gz RIPSKRZMPZREBA-FMCGGJTJSA-N 0 0 430.298 5.387 1 30 IKEFRN N#CN=C(Nc1ccccc1Cl)N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl ZINC000025981523 563027963 /nfs/dbraw/zinc/02/79/63/563027963.db2.gz ACAOPZLYWSCNHC-SFHVURJKSA-N 0 0 433.730 5.123 1 30 IKEFRN O=C(c1cc2cc(OCc3ccccc3)ccc2[nH]1)N1C[C@H]2C[C@@]23C1=CC(=O)c1ccccc13 ZINC000026171943 563029459 /nfs/dbraw/zinc/02/94/59/563029459.db2.gz JAGHAJUAPZVGEY-ACSYHNTCSA-N 0 0 446.506 5.241 1 30 IKEFRN C/C(=C\CC/C=C(\C)CCC[C@H](C)CC[C@H]1O[C@@H]1C)CC/C=C(\C)C(=O)CCC(C)C ZINC000026248300 563029988 /nfs/dbraw/zinc/02/99/88/563029988.db2.gz YFCULAISKYBFQP-RYDMOQKJSA-N 0 0 430.717 8.765 1 30 IKEFRN CCCCCCN(CC[N@H+](CCCCCC(=O)[O-])CC(C)(C)S)CC(C)(C)S ZINC000026404678 563031962 /nfs/dbraw/zinc/03/19/62/563031962.db2.gz BUUGSSKCCRTTBJ-UHFFFAOYSA-N 0 0 434.756 5.233 1 30 IKEFRN C=C(CCc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C ZINC000026750494 563036651 /nfs/dbraw/zinc/03/66/51/563036651.db2.gz ALEVYEOQTWMDOO-XBIMAJTNSA-N 0 0 434.708 7.831 1 30 IKEFRN CCc1cc([C@](C#CC2CC2)(OCc2c(F)cccc2Cl)C(F)(F)F)c(=O)[nH]c1C ZINC000026837238 563037424 /nfs/dbraw/zinc/03/74/24/563037424.db2.gz WRVPEPXWRIRSAM-NRFANRHFSA-N 0 0 441.852 5.426 1 30 IKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@@]21C ZINC000026986427 563038589 /nfs/dbraw/zinc/03/85/89/563038589.db2.gz GQHBWBBXPMQHAP-NDLRGPPJSA-N 0 0 428.551 5.478 1 30 IKEFRN CCCC[NH+]=C1C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027090512 563039304 /nfs/dbraw/zinc/03/93/04/563039304.db2.gz YCEUWSDIYJGGDO-VQRAXZETSA-N 0 0 447.793 6.808 1 30 IKEFRN CCCC[NH+]=C1C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027090506 563039312 /nfs/dbraw/zinc/03/93/12/563039312.db2.gz YCEUWSDIYJGGDO-AZZXOVNPSA-N 0 0 447.793 6.808 1 30 IKEFRN C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027208524 563040874 /nfs/dbraw/zinc/04/08/74/563040874.db2.gz RMHQJORXOPJQKI-KSYHRFAASA-N 0 0 441.619 5.757 1 30 IKEFRN COc1cc2cc3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3cc2cc1OC ZINC000027417639 563042051 /nfs/dbraw/zinc/04/20/51/563042051.db2.gz QJFYWTBNOOLBJP-UHFFFAOYSA-N 0 0 447.494 6.813 1 30 IKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(F)(F)F)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027422823 563042100 /nfs/dbraw/zinc/04/21/00/563042100.db2.gz DHBWMCQAVWJVMD-DQTBYFELSA-N 0 0 434.498 5.346 1 30 IKEFRN CO[C@@H]1[C@H](OC(=S)SCc2ccccc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000027429766 563042280 /nfs/dbraw/zinc/04/22/80/563042280.db2.gz NNPFGOBOSQWBEN-XPUPLBFISA-N 0 0 448.650 5.298 1 30 IKEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 ZINC000027432881 563042358 /nfs/dbraw/zinc/04/23/58/563042358.db2.gz MTYJWRJHWYZYOK-WSLHXKGJSA-N 0 0 435.652 5.543 1 30 IKEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C1C2CC3CC(C2)CC1C3 ZINC000027432891 563042392 /nfs/dbraw/zinc/04/23/92/563042392.db2.gz MTYJWRJHWYZYOK-CGOAWVEKSA-N 0 0 435.652 5.543 1 30 IKEFRN CC(C)=CCC/C(C)=C/CCN1NNC(=NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1 ZINC000027436957 563042393 /nfs/dbraw/zinc/04/23/93/563042393.db2.gz VUAXIKJRSOWNQK-DEDYPNTBSA-N 0 0 440.636 5.734 1 30 IKEFRN C=C[C@@H](CCC=C(C)C)CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000027641672 563044980 /nfs/dbraw/zinc/04/49/80/563044980.db2.gz UUGQMKYXGCLAAV-HHXKIONTSA-N 0 0 440.756 10.062 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(F)c(F)c1)c1ccc(C#N)cc1 ZINC000027706778 563045557 /nfs/dbraw/zinc/04/55/57/563045557.db2.gz GXYWBGKTKUECRM-SANMLTNESA-N 0 0 440.453 5.415 1 30 IKEFRN CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCS)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028012653 563049787 /nfs/dbraw/zinc/04/97/87/563049787.db2.gz UFZXDHKUTYOOJF-IEYOOLRKSA-N 0 0 442.687 5.010 1 30 IKEFRN CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000028103614 563050720 /nfs/dbraw/zinc/05/07/20/563050720.db2.gz RKMUUBDGMXCYTN-NYDRHCHZSA-N 0 0 440.536 5.728 1 30 IKEFRN COc1ccc(-c2cc(C#N)c(OCc3ccccc3)nc2-c2ccc(N(C)C)cc2)cc1 ZINC000028134496 563051443 /nfs/dbraw/zinc/05/14/43/563051443.db2.gz KJSPMPXCPWQOIL-UHFFFAOYSA-N 0 0 435.527 5.941 1 30 IKEFRN CSc1cc(-c2ccc(OCCN(Cc3ccccc3)SC)cc2)oc(=O)c1C#N ZINC000028348033 563053140 /nfs/dbraw/zinc/05/31/40/563053140.db2.gz GWYZWGFJRBTYCR-UHFFFAOYSA-N 0 0 438.574 5.059 1 30 IKEFRN Cc1ccccc1-c1cc([C@H](OCc2ccc(Cl)cc2)c2cncn2C)ccc1C#N ZINC000028350261 563053223 /nfs/dbraw/zinc/05/32/23/563053223.db2.gz PQXNLUZAJJXKFM-SANMLTNESA-N 0 0 427.935 6.227 1 30 IKEFRN Cc1ccccc1-c1cc([C@H](OCc2cccc(Cl)c2)c2cncn2C)ccc1C#N ZINC000028358830 563053469 /nfs/dbraw/zinc/05/34/69/563053469.db2.gz GPMDCPXRMKPWIL-SANMLTNESA-N 0 0 427.935 6.227 1 30 IKEFRN CCCC/C(C)=C/C=C(\C)C(=O)c1c(OC)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O ZINC000028372600 563053856 /nfs/dbraw/zinc/05/38/56/563053856.db2.gz WXDWSNTVDAJCPL-PZMFUHBFSA-N 0 0 445.556 5.667 1 30 IKEFRN CC(C)(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO)CCCCC#N ZINC000028472724 563055554 /nfs/dbraw/zinc/05/55/54/563055554.db2.gz ZTSDQRLDVDKTQX-PYVDQDJRSA-N 0 0 431.617 5.558 1 30 IKEFRN Cc1c(Nc2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028568038 563058463 /nfs/dbraw/zinc/05/84/63/563058463.db2.gz ZZNUJYMCCNXOLH-UHFFFAOYSA-N 0 0 431.499 6.794 1 30 IKEFRN C(#Cc1cc(-c2[nH]nc3c2Cc2cc(Cn4cccn4)ccc2-3)cs1)COc1ccccc1 ZINC000028641793 563060423 /nfs/dbraw/zinc/06/04/23/563060423.db2.gz VAPFCCHAGLSDMP-UHFFFAOYSA-N 0 0 448.551 5.385 1 30 IKEFRN CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000028758580 563063476 /nfs/dbraw/zinc/06/34/76/563063476.db2.gz YMQRRHUFVPWJAP-HLUTZTHTSA-N 0 0 428.661 5.232 1 30 IKEFRN CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000028758585 563063478 /nfs/dbraw/zinc/06/34/78/563063478.db2.gz YMQRRHUFVPWJAP-PTECHPNESA-N 0 0 428.661 5.232 1 30 IKEFRN Fc1cc(Sc2ccc3c(c2)CC/C3=N\OCc2ccncc2)cc(C2CCOCC2)c1 ZINC000028760206 563063678 /nfs/dbraw/zinc/06/36/78/563063678.db2.gz NYYSBEQIPWZUMY-PBBVDAKRSA-N 0 0 448.563 6.133 1 30 IKEFRN CC(=O)Oc1ccc(-c2c(C)c3cc(OC(C)=O)ccc3n2Cc2ccc(C#N)cc2)cc1 ZINC000028767405 563064181 /nfs/dbraw/zinc/06/41/81/563064181.db2.gz XQKVTKXJLKAYSF-UHFFFAOYSA-N 0 0 438.483 5.387 1 30 IKEFRN O=C1c2cc[nH]c2C(=O)C(Sc2ccc(F)c(F)c2)=C1Sc1ccc(F)c(F)c1 ZINC000028817990 563064757 /nfs/dbraw/zinc/06/47/57/563064757.db2.gz RMPTYAHMZHWBKV-UHFFFAOYSA-N 0 0 435.423 5.746 1 30 IKEFRN N#CC1(c2ccccc2F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818988 563065031 /nfs/dbraw/zinc/06/50/31/563065031.db2.gz BNJMGZZJFFELEK-UHFFFAOYSA-N 0 0 434.437 5.175 1 30 IKEFRN N#CC1(c2ccc(F)cc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818992 563065118 /nfs/dbraw/zinc/06/51/18/563065118.db2.gz OPNGUKVSDCRTQO-UHFFFAOYSA-N 0 0 434.437 5.175 1 30 IKEFRN CC[C@@]1(C[C@@](O)(Cc2cc3c(cc(C#N)cc3C)[nH]2)C(F)(F)F)CCCc2ccccc21 ZINC000028826144 563066428 /nfs/dbraw/zinc/06/64/28/563066428.db2.gz REOSGJSLYJEKCA-DQEYMECFSA-N 0 0 440.509 6.258 1 30 IKEFRN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O ZINC000028826591 563066480 /nfs/dbraw/zinc/06/64/80/563066480.db2.gz WSOQRILWMPFFKN-ROKPMTFOSA-N 0 0 437.451 7.900 1 30 IKEFRN Cc1c(=O)[nH]c(SCc2ccc(C#N)cc2)nc1[C@H](C)c1c(Cl)cccc1Cl ZINC000028862826 563066918 /nfs/dbraw/zinc/06/69/18/563066918.db2.gz FGYCCQZBWBFBCS-GFCCVEGCSA-N 0 0 430.360 5.701 1 30 IKEFRN COc1ccc(C#CCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 ZINC000028862994 563067016 /nfs/dbraw/zinc/06/70/16/563067016.db2.gz RCMZTEFBRMCIIV-UHFFFAOYSA-N 0 0 445.371 5.128 1 30 IKEFRN CCc1c(=O)[nH]c(SC/C=C/c2ccc(C#N)cc2)nc1[C@@H](C)c1c(F)cccc1F ZINC000028862990 563067102 /nfs/dbraw/zinc/06/71/02/563067102.db2.gz HUGILHWBPILREC-NFAHFFEMSA-N 0 0 437.515 5.439 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COC/C=C/C(C)(C)C)C[C@@H](O)C[C@@H]1O ZINC000028869459 563067340 /nfs/dbraw/zinc/06/73/40/563067340.db2.gz VPMCCZXLCKLYDM-VNPYOWMXSA-N 0 0 442.684 6.382 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4ccccc4s3)ccc2Cl)c1 ZINC000029045292 563072471 /nfs/dbraw/zinc/07/24/71/563072471.db2.gz MGLVBVHKXIGSHJ-UHFFFAOYSA-N 0 0 427.312 6.846 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4o3)ccc2Cl)c1 ZINC000029045127 563072507 /nfs/dbraw/zinc/07/25/07/563072507.db2.gz SBDZLPIXOSPFIW-UHFFFAOYSA-N 0 0 445.689 7.031 1 30 IKEFRN C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4C[C@@H](O)C(=C)[C@H](O)C4)CCC[C@@]32C)OC1=O ZINC000029061606 563073787 /nfs/dbraw/zinc/07/37/87/563073787.db2.gz NFEAURPDDCSCJD-AZRXGHRDSA-N 0 0 426.597 5.025 1 30 IKEFRN Cc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1 ZINC000029127257 563074868 /nfs/dbraw/zinc/07/48/68/563074868.db2.gz ZRMMGRCUDTZEHM-UHFFFAOYSA-N 0 0 434.528 5.608 1 30 IKEFRN CCc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000029127323 563074922 /nfs/dbraw/zinc/07/49/22/563074922.db2.gz LQCWSNYVYUSZHB-UHFFFAOYSA-N 0 0 440.528 5.647 1 30 IKEFRN N#Cc1cc(Cl)cc2c(=O)cc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)oc12 ZINC000029230047 563076932 /nfs/dbraw/zinc/07/69/32/563076932.db2.gz WIRZMZCPROAFBK-CSKARUKUSA-N 0 0 434.882 6.704 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O ZINC000029239329 563077094 /nfs/dbraw/zinc/07/70/94/563077094.db2.gz WHWKLKACDYYBGB-JGWHZPNBSA-N 0 0 442.684 6.261 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029248948 563077282 /nfs/dbraw/zinc/07/72/82/563077282.db2.gz JIAWPHRNMJWEAU-XDRUCUDYSA-N 0 0 428.657 5.871 1 30 IKEFRN C=CCO/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1 ZINC000029388824 563078767 /nfs/dbraw/zinc/07/87/67/563078767.db2.gz DBJFLLHSZHVAFB-COOPMVRXSA-N 0 0 449.547 5.865 1 30 IKEFRN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CCCC(F)(F)C(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029390616 563079014 /nfs/dbraw/zinc/07/90/14/563079014.db2.gz SGRXKFFLHBGOBD-JLXPVLKESA-N 0 0 426.588 5.560 1 30 IKEFRN C=CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1 ZINC000029482151 563081163 /nfs/dbraw/zinc/08/11/63/563081163.db2.gz VVNOIMIGCJEENZ-HXUWFJFHSA-N 0 0 444.575 5.636 1 30 IKEFRN CC1(C)CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000029544691 563081674 /nfs/dbraw/zinc/08/16/74/563081674.db2.gz QGPIUZIWMRUUCS-CDNBJWEZSA-N 0 0 438.696 7.556 1 30 IKEFRN CC(C)(C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F)c1cc(C#N)cc2c1OCC2 ZINC000034323867 563086103 /nfs/dbraw/zinc/08/61/03/563086103.db2.gz QOZZBCZFOZCNQK-QHCPKHFHSA-N 0 0 428.454 5.178 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(O)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 ZINC000034750987 563087046 /nfs/dbraw/zinc/08/70/46/563087046.db2.gz QMYGTTSPVRKRJP-SKEMKGFNSA-N 0 0 428.701 6.750 1 30 IKEFRN Nc1ccccc1C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000034799973 563087134 /nfs/dbraw/zinc/08/71/34/563087134.db2.gz IARDESHMMYHYBU-UHFFFAOYSA-N 0 0 444.897 5.574 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OC1=O ZINC000034800395 563087243 /nfs/dbraw/zinc/08/72/43/563087243.db2.gz HRDMQXHVDZIOGQ-VFCNWNNDSA-N 0 0 436.633 6.191 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O ZINC000034800441 563087253 /nfs/dbraw/zinc/08/72/53/563087253.db2.gz HRDMQXHVDZIOGQ-SQDYMIEOSA-N 0 0 436.633 6.191 1 30 IKEFRN CCCCCCCCc1csc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1 ZINC000034801599 563087430 /nfs/dbraw/zinc/08/74/30/563087430.db2.gz KETXQKATKDHLAH-UHFFFAOYSA-N 0 0 443.638 6.591 1 30 IKEFRN C/N=C1\N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C)cc2)C12CCC2 ZINC000034808321 563087978 /nfs/dbraw/zinc/08/79/78/563087978.db2.gz FPVAUINVHQUMOP-DIBXZPPDSA-N 0 0 428.483 5.448 1 30 IKEFRN O=C(NO)c1cnn2c1ncc(-c1ccc(OCc3ccccc3)cc1)c2C1CCCCC1 ZINC000034820191 563088078 /nfs/dbraw/zinc/08/80/78/563088078.db2.gz VOISSJDIBLPWCP-UHFFFAOYSA-N 0 0 442.519 5.142 1 30 IKEFRN COc1ccc(-c2ccc3cc(C(=O)NO)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 ZINC000034852068 563088268 /nfs/dbraw/zinc/08/82/68/563088268.db2.gz QLUZYUVPNBWFJT-UHFFFAOYSA-N 0 0 427.544 6.102 1 30 IKEFRN CCCCN(Cc1cccc(F)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946702 563088607 /nfs/dbraw/zinc/08/86/07/563088607.db2.gz UKJHXWDCHRPIEJ-UHFFFAOYSA-N 0 0 439.371 5.650 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1CC/C(=C\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)CO ZINC000035259330 563089598 /nfs/dbraw/zinc/08/95/98/563089598.db2.gz WNXNJTRCYLQHHK-BOESEQIKSA-N 0 0 444.744 7.842 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1C[C@@H]1O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CCC=C1C ZINC000035259333 563089613 /nfs/dbraw/zinc/08/96/13/563089613.db2.gz WJJYXJMPVHUGHS-RXMNIGLBSA-N 0 0 426.729 8.886 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@@H](O)CO)NC(C)=O ZINC000036144447 563091315 /nfs/dbraw/zinc/09/13/15/563091315.db2.gz MTJKAJJLZDTBPO-CLJLJLNGSA-N 0 0 443.713 5.903 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)c(O)c1 ZINC000036151627 563091334 /nfs/dbraw/zinc/09/13/34/563091334.db2.gz MGJONYQVBJKXRL-KTKRTIGZSA-N 0 0 433.633 6.500 1 30 in-vivo IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H](O)CO)NC(C)=O ZINC000036144449 563091402 /nfs/dbraw/zinc/09/14/02/563091402.db2.gz MTJKAJJLZDTBPO-IZZNHLLZSA-N 0 0 443.713 5.903 1 30 IKEFRN CCCCCCCCc1c(=O)c2c(O)c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000036222835 563092223 /nfs/dbraw/zinc/09/22/23/563092223.db2.gz FVIZKUBRULQSFX-UHFFFAOYSA-N 0 0 442.508 5.497 1 30 IKEFRN CCCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CC[C@H](C)C(=O)NCCF ZINC000036294930 563092650 /nfs/dbraw/zinc/09/26/50/563092650.db2.gz FNVGQXLOPHGANI-MWFYQTAMSA-N 0 0 433.696 8.270 1 30 IKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)NC(C)(C)C)c2ccccc2)n1 ZINC000036331082 563092912 /nfs/dbraw/zinc/09/29/12/563092912.db2.gz BKRNSKVEUPYRRO-QFIPXVFZSA-N 0 0 427.637 5.641 1 30 IKEFRN CCCCCCCN(CCCCCSc1ccccn1)C(=O)Nc1ccc(F)cc1F ZINC000036330914 563092925 /nfs/dbraw/zinc/09/29/25/563092925.db2.gz FRDGTVDCGBGDAS-UHFFFAOYSA-N 0 0 449.611 7.127 1 30 IKEFRN CCCCCCCN(CCCCCSc1nc[nH]n1)C(=O)Nc1ccc(F)cc1F ZINC000036330898 563092932 /nfs/dbraw/zinc/09/29/32/563092932.db2.gz FCFUGIRPFMYASS-UHFFFAOYSA-N 0 0 439.576 5.850 1 30 IKEFRN CCCCCCCN(CCCCCSc1ncc[nH]1)C(=O)Nc1ccc(F)cc1F ZINC000036330893 563092945 /nfs/dbraw/zinc/09/29/45/563092945.db2.gz NUSFKKQZDUTBOY-UHFFFAOYSA-N 0 0 438.588 6.455 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1OC ZINC000036349463 563093186 /nfs/dbraw/zinc/09/31/86/563093186.db2.gz PADORSBNKGPFCT-VAWYXSNFSA-N 0 0 445.644 7.458 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1Cl ZINC000036349633 563093188 /nfs/dbraw/zinc/09/31/88/563093188.db2.gz PTOZSSHKXGKGRQ-KHPPLWFESA-N 0 0 435.096 8.807 1 30 IKEFRN CCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c1OCCC2=O ZINC000036349892 563093198 /nfs/dbraw/zinc/09/31/98/563093198.db2.gz KNVXJBPNSDTMNY-UHFFFAOYSA-N 0 0 431.617 6.936 1 30 IKEFRN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccc(F)cc1F ZINC000036381501 563093751 /nfs/dbraw/zinc/09/37/51/563093751.db2.gz CKDLLKBLDQIWTK-UHFFFAOYSA-N 0 0 436.439 5.121 3 30 IKEFRN O=C1C=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000036382250 563093923 /nfs/dbraw/zinc/09/39/23/563093923.db2.gz GBSUBPYURBRSMC-GFCCVEGCSA-N 0 0 428.328 5.983 3 30 IKEFRN C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C1(C#N)C#N ZINC000036382927 563094135 /nfs/dbraw/zinc/09/41/35/563094135.db2.gz CJOSYLKDSNLXMX-ILBGXUMGSA-N 0 0 439.540 5.248 3 30 IKEFRN COc1ccc([C@H]2CC(=O)C=C(c3ccc(F)cc3OCc3ccccc3)C2)cc1OC ZINC000036388322 563094773 /nfs/dbraw/zinc/09/47/73/563094773.db2.gz YJIUNOJGMCDFTB-HXUWFJFHSA-N 0 0 432.491 5.952 3 30 IKEFRN CCCCCCCCCCCCN1C/C(=C\C(=O)OCC)c2ccccc2S1(=O)=O ZINC000038143052 563096192 /nfs/dbraw/zinc/09/61/92/563096192.db2.gz HKOWNLJYZLCNQL-XUTLUUPISA-N 0 0 435.630 5.558 3 30 IKEFRN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCC2=C(C1)C(=O)C=C(C)C2=O ZINC000038148066 563096411 /nfs/dbraw/zinc/09/64/11/563096411.db2.gz GSEJHFFGUYRNIV-KWVNBMDYSA-N 0 0 436.592 5.833 1 30 IKEFRN CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(O)[C@H]1[C@H]2C ZINC000038240006 563097200 /nfs/dbraw/zinc/09/72/00/563097200.db2.gz NSLBSMGYDZEGNV-LLMUXGIESA-N 0 0 439.640 5.702 1 30 IKEFRN CC(C)[C@H]1CC[C@H]([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@H](O)O1 ZINC000039107565 563098705 /nfs/dbraw/zinc/09/87/05/563098705.db2.gz RKSNYXVKBHRWAW-DLDPTGDWSA-N 0 0 430.629 5.019 1 30 IKEFRN C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000039012979 563098734 /nfs/dbraw/zinc/09/87/34/563098734.db2.gz AENJXYQUUKMTKX-KLKSYSOQSA-N 0 0 426.685 7.124 1 30 IKEFRN C=C1CCC[C@H]2[C@](C)(Cc3cc(C(=O)OC)cc(OC)c3OC(C)=O)[C@@H](C)CC[C@]12C ZINC000039144300 563098808 /nfs/dbraw/zinc/09/88/08/563098808.db2.gz ZFRLLXLAQUFWHD-MCRPIMJISA-N 0 0 428.569 5.748 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O ZINC000039714764 563099272 /nfs/dbraw/zinc/09/92/72/563099272.db2.gz MBUIFNPNESWHQQ-LZGZZAKVSA-N 0 0 430.673 5.952 1 30 in-vitro IKEFRN CCCCCC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 ZINC000040391055 563099765 /nfs/dbraw/zinc/09/97/65/563099765.db2.gz PCXNYWAVQSJHLB-HBFZYSGPSA-N 0 0 427.545 5.866 1 30 IKEFRN Fc1cc(-c2nnc3n2NC(Nc2ccc(Cl)cc2)=CS3)c(Cl)cc1Cl ZINC000040391528 563099874 /nfs/dbraw/zinc/09/98/74/563099874.db2.gz QGJKBUTUMRCVMF-UHFFFAOYSA-N 0 0 428.707 5.424 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 ZINC000040394930 563100630 /nfs/dbraw/zinc/10/06/30/563100630.db2.gz XRTGGEDZRXMTSN-STFRUEETSA-N 0 0 440.712 7.204 1 30 IKEFRN CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@H]1c1cn(C)c2ccccc12 ZINC000040395277 563100762 /nfs/dbraw/zinc/10/07/62/563100762.db2.gz KYNVPAHCUCUILX-RUZDIDTESA-N 0 0 429.520 5.047 1 30 IKEFRN CCC[C@@H]1C(C(=O)SCCc2ccccc2)=C(C)NC(c2ccccc2)=C1C(=O)OCC ZINC000040401650 563100922 /nfs/dbraw/zinc/10/09/22/563100922.db2.gz SUYKVUOLPAAYLK-JOCHJYFZSA-N 0 0 449.616 5.757 1 30 IKEFRN CC(=O)/C(C(=O)c1ccccc1)=C1/SC(C(=O)c2ccccc2)=NN1c1ccc(C)cc1 ZINC000040402972 563101011 /nfs/dbraw/zinc/10/10/11/563101011.db2.gz XXOHIROPHSCBAZ-ROMGYVFFSA-N 0 0 440.524 5.428 1 30 IKEFRN Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CCCCC3)sc2ncc1C#N ZINC000040405483 563101256 /nfs/dbraw/zinc/10/12/56/563101256.db2.gz RQFQHXQYIYDKMC-VMPITWQZSA-N 0 0 441.560 5.727 1 30 IKEFRN C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000040430400 563103467 /nfs/dbraw/zinc/10/34/67/563103467.db2.gz TXRLVQNUVQVFJG-GWQAPBPOSA-N 0 0 440.712 7.348 1 30 IKEFRN C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C/C/C=C/CCCCCCCC[C@H](O)C#C ZINC000040829271 563107085 /nfs/dbraw/zinc/10/70/85/563107085.db2.gz OFTQYCLFGNLQKE-LPYHVOQHSA-N 0 0 436.680 6.888 1 30 IKEFRN O=C(C=CC(F)(F)F)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000040860290 563107940 /nfs/dbraw/zinc/10/79/40/563107940.db2.gz CCLOLDJDODCDTH-VOTSOKGWSA-N 0 0 436.231 5.366 1 30 IKEFRN COc1cc(-c2c(C(C)C)cccc2C(C)C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 ZINC000040860445 563108026 /nfs/dbraw/zinc/10/80/26/563108026.db2.gz VOTVRUAOKKCDKI-GOSISDBHSA-N 0 0 442.607 6.027 1 30 IKEFRN CC(=CC(=O)C=C(C)CCC/C(C)=C/[C@@H](O)CC(C)=CCc1cc(O)cc(C)c1O)CO ZINC000040866818 563108860 /nfs/dbraw/zinc/10/88/60/563108860.db2.gz GPMAKHULTRCGTA-VCTJJBAWSA-N 0 0 442.596 5.217 1 30 IKEFRN CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Cl)n1 ZINC000040867073 563108961 /nfs/dbraw/zinc/10/89/61/563108961.db2.gz ZUEYEIKQOXWITG-UHFFFAOYSA-N 0 0 430.899 5.908 1 30 IKEFRN CC(=O)N1c2cccc(C)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000040875892 563109391 /nfs/dbraw/zinc/10/93/91/563109391.db2.gz JIWBVMQQHFHXEA-QHCPKHFHSA-N 0 0 443.374 6.465 1 30 IKEFRN CC(=O)N1c2ncccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Cl)cc1Cl ZINC000040876140 563109435 /nfs/dbraw/zinc/10/94/35/563109435.db2.gz YRZAQCBBGOFXFW-HXUWFJFHSA-N 0 0 430.335 5.551 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000040892933 563110148 /nfs/dbraw/zinc/11/01/48/563110148.db2.gz RHFMSWIBMNZMLY-CAUXFXQKSA-N 0 0 436.680 7.188 1 30 IKEFRN COc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccccc32)cc1OC ZINC000040894327 563110264 /nfs/dbraw/zinc/11/02/64/563110264.db2.gz WDIRKJYVHCJDRW-UHFFFAOYSA-N 0 0 430.573 5.442 1 30 IKEFRN C=C(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000040934129 563112389 /nfs/dbraw/zinc/11/23/89/563112389.db2.gz QAOOAZRWKHFUHK-IEOSBIPESA-N 0 0 428.701 8.760 1 30 IKEFRN CCC(=O)Nc1ccc(OCc2cc3cnc(C#N)nc3n2CCC2CCCCC2)cc1 ZINC000040936344 563112833 /nfs/dbraw/zinc/11/28/33/563112833.db2.gz XJSLJCYHZHBCHU-UHFFFAOYSA-N 0 0 431.540 5.201 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000040954983 563114569 /nfs/dbraw/zinc/11/45/69/563114569.db2.gz VJWBEFLBEDJGIV-YCRPNKLZSA-N 0 0 442.342 5.528 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000040954981 563114585 /nfs/dbraw/zinc/11/45/85/563114585.db2.gz VJWBEFLBEDJGIV-BTYIYWSLSA-N 0 0 442.342 5.528 1 30 IKEFRN CCC1C(=O)c2c(=O)cc(-c3cc4ccccc4c4ccccc43)oc2C(CC)(CC)C1=O ZINC000040973716 563115126 /nfs/dbraw/zinc/11/51/26/563115126.db2.gz UMVXKGNBLBFYCY-UHFFFAOYSA-N 0 0 438.523 6.933 1 30 IKEFRN CCCCCCCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1 ZINC000042784518 563115665 /nfs/dbraw/zinc/11/56/65/563115665.db2.gz LKAGNSXAKDKKSW-GOTSBHOMSA-N 0 0 432.605 5.903 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]34C)[C@@H]12 ZINC000042875624 563115830 /nfs/dbraw/zinc/11/58/30/563115830.db2.gz SWEUJTWPRYKNNX-FAHPQTNGSA-N 0 0 442.728 6.996 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1nc([C@H](O)CCC)co1 ZINC000042891226 563116050 /nfs/dbraw/zinc/11/60/50/563116050.db2.gz KGUNTGZQHAULDS-ZJSXRUAMSA-N 0 0 448.604 6.830 1 30 IKEFRN CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O ZINC000042891260 563116101 /nfs/dbraw/zinc/11/61/01/563116101.db2.gz ANPULBVRORHAGO-VABKMULXSA-N 0 0 439.637 5.467 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(C(F)(F)F)cc(Cl)c1F ZINC000042989575 563116265 /nfs/dbraw/zinc/11/62/65/563116265.db2.gz MIMYVHGDPTVAPS-HNNXBMFYSA-N 0 0 445.840 5.275 1 30 IKEFRN Cc1ccc2c(c1)N[C@H](c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2 ZINC000043019714 563117125 /nfs/dbraw/zinc/11/71/25/563117125.db2.gz DOAKAPZVAOXJFN-HSZRJFAPSA-N 0 0 444.472 6.909 1 30 IKEFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2ccnc3ccc4[nH]ccc4c32)cc1 ZINC000043068169 563118024 /nfs/dbraw/zinc/11/80/24/563118024.db2.gz KCWAIHACGFGXIS-KGVSQERTSA-N 0 0 434.455 6.264 1 30 IKEFRN CCCCCCCC(=O)O[C@@H]1CC[C@H](/C=C/CCO)C[C@@H]1OC(=O)CCCCCCC ZINC000043100383 563118536 /nfs/dbraw/zinc/11/85/36/563118536.db2.gz OCMVHHORQREAIF-YULMFSPESA-N 0 0 438.649 6.270 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)Oc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 ZINC000043259945 563119762 /nfs/dbraw/zinc/11/97/62/563119762.db2.gz XVVJLORTBCKNES-UHFFFAOYSA-N 0 0 445.556 7.088 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)Oc1cccc2cc([N+](=O)[O-])c(=O)oc21 ZINC000043260382 563119765 /nfs/dbraw/zinc/11/97/65/563119765.db2.gz BAXZAVXQFQFLEA-UHFFFAOYSA-N 0 0 445.556 7.088 1 30 IKEFRN CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3cc4ccccc4[nH]3)cc2OC)C=C1 ZINC000043279081 563119784 /nfs/dbraw/zinc/11/97/84/563119784.db2.gz FVQQHNOFRMIZER-GFMRDNFCSA-N 0 0 443.635 8.444 1 30 IKEFRN CCCCCCCCCCCCOC(=O)CNC(=O)CCCCCCCCCCC ZINC000043273693 563119835 /nfs/dbraw/zinc/11/98/35/563119835.db2.gz JHNAUQLUKSVBKZ-UHFFFAOYSA-N 0 0 425.698 7.488 1 30 IKEFRN CCCCCCCCCCN(CCCCCCCCCC)C(=O)Nc1ccc(C)cc1C ZINC000043273852 563119848 /nfs/dbraw/zinc/11/98/48/563119848.db2.gz BSFGJAQNWOUCGU-UHFFFAOYSA-N 0 0 444.748 9.419 1 30 IKEFRN CCCCCCCCCCCCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC ZINC000043356702 563120109 /nfs/dbraw/zinc/12/01/09/563120109.db2.gz QPCNVTNXJFMGQQ-UHFFFAOYSA-N 0 0 440.676 6.656 1 30 IKEFRN CCCCCCCCCCCCCCCCCc1cccc(O)c1NS(C)(=O)=O ZINC000043422594 563120337 /nfs/dbraw/zinc/12/03/37/563120337.db2.gz YBTZLNYPRHWTJJ-UHFFFAOYSA-N 0 0 425.679 7.178 1 30 IKEFRN CCCCCCCCN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S ZINC000043481977 563120517 /nfs/dbraw/zinc/12/05/17/563120517.db2.gz DUWGDCDSVKYJSD-UHFFFAOYSA-N 0 0 449.447 6.314 1 30 IKEFRN CCCCCCCCCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000043491385 563120612 /nfs/dbraw/zinc/12/06/12/563120612.db2.gz OWMSLBRCNNBLRQ-UHFFFAOYSA-N 0 0 448.651 7.183 1 30 IKEFRN CCCCCCCCCC[C@@]1(C)SC(=O)[C@@](C/C=C(/C)CCC=C(C)C)(CCC)C1=O ZINC000043482159 563120613 /nfs/dbraw/zinc/12/06/13/563120613.db2.gz HHBUBCQHJLJXFF-PZVGIDBGSA-N 0 0 448.757 8.988 1 30 IKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccccc1 ZINC000043524285 563120745 /nfs/dbraw/zinc/12/07/45/563120745.db2.gz VKQNMSOJDHZUII-MLQNYIGJSA-N 0 0 429.601 6.266 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)N1 ZINC000043574880 563120786 /nfs/dbraw/zinc/12/07/86/563120786.db2.gz WSCJDNVVWDTNCA-SQJMNOBHSA-N 0 0 448.673 5.936 1 30 IKEFRN COC1=CC(=O)C=C(C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC[C@]2(C)O)C1=O ZINC000043562108 563120829 /nfs/dbraw/zinc/12/08/29/563120829.db2.gz PAWAOTBHRVGBBQ-LUKUAUGISA-N 0 0 428.613 5.395 1 30 IKEFRN C=C(C)[C@@H](C)CC[C@@H](C)[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 ZINC000043552924 563120838 /nfs/dbraw/zinc/12/08/38/563120838.db2.gz QCGMIFBWAQSUQY-SMDMFZACSA-N 0 0 426.729 8.025 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1 ZINC000043574882 563120850 /nfs/dbraw/zinc/12/08/50/563120850.db2.gz WSCJDNVVWDTNCA-OFVILXPXSA-N 0 0 448.673 5.936 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)OC)cc1 ZINC000043599199 563120946 /nfs/dbraw/zinc/12/09/46/563120946.db2.gz LUQQKIJFINUISO-UHFFFAOYSA-N 0 0 433.633 6.910 1 30 IKEFRN CCCCCCCCCCC[C@H](C[C@H]1NC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O ZINC000043606375 563121026 /nfs/dbraw/zinc/12/10/26/563121026.db2.gz GTEXWEDOUCVFKE-DNVJHFABSA-N 0 0 438.653 5.040 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)O[C@H]2CCCCO2)cc1 ZINC000043664045 563121068 /nfs/dbraw/zinc/12/10/68/563121068.db2.gz QPAGAYNJVDPRDI-MHZLTWQESA-N 0 0 445.688 8.263 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000043705835 563121151 /nfs/dbraw/zinc/12/11/51/563121151.db2.gz MTMGJQYOJUWBNL-UHFFFAOYSA-N 0 0 433.633 7.153 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC)cc1 ZINC000043705819 563121155 /nfs/dbraw/zinc/12/11/55/563121155.db2.gz LANWANJHTIFLHR-UHFFFAOYSA-N 0 0 431.705 8.927 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C2SCCCS2)cc1 ZINC000043705792 563121177 /nfs/dbraw/zinc/12/11/77/563121177.db2.gz LJNLUFYNGMCGCU-UHFFFAOYSA-N 0 0 435.787 9.449 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@H](C)O)NC(C)=O ZINC000043706212 563121207 /nfs/dbraw/zinc/12/12/07/563121207.db2.gz HUAQRDAJXAVEAH-AZGAKELHSA-N 0 0 427.714 6.930 1 30 IKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 ZINC000043911055 563121418 /nfs/dbraw/zinc/12/14/18/563121418.db2.gz PJSHSKXILRPWDM-OVCPKILFSA-N 0 0 448.644 6.066 1 30 investigational IKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1 ZINC000043911051 563121427 /nfs/dbraw/zinc/12/14/27/563121427.db2.gz PJSHSKXILRPWDM-NQOJLTETSA-N 0 0 448.644 6.066 1 30 investigational IKEFRN CCCCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043938815 563121443 /nfs/dbraw/zinc/12/14/43/563121443.db2.gz GUYFDSBLENFVRE-AUSIDOKSSA-N 0 0 439.616 6.097 1 30 IKEFRN CCCCCCCCCCCCCCCCCCO[C@]1(C)NC(=O)C(C(=O)OC)=C1C ZINC000043888965 563121450 /nfs/dbraw/zinc/12/14/50/563121450.db2.gz CSFZXYICIJVNLY-SANMLTNESA-N 0 0 437.665 6.600 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO ZINC000044117293 563121597 /nfs/dbraw/zinc/12/15/97/563121597.db2.gz OZXPGWNBRLSTAI-RBBKRZOGSA-N 0 0 428.610 5.313 1 30 IKEFRN CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)c(OC)c2)N1 ZINC000044086961 563121631 /nfs/dbraw/zinc/12/16/31/563121631.db2.gz PTULDGLHWZOHCF-GBXCKJPGSA-N 0 0 436.662 5.445 1 30 IKEFRN CCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OCC[NH3+] ZINC000044201841 563121694 /nfs/dbraw/zinc/12/16/94/563121694.db2.gz QRMISIYMISPEIM-HXUWFJFHSA-N 0 0 436.574 5.065 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CCC(=O)OC)NC(C)=O ZINC000044280249 563121776 /nfs/dbraw/zinc/12/17/76/563121776.db2.gz YFNAZAIJGUFARK-RUZDIDTESA-N 0 0 441.697 6.722 1 30 IKEFRN C=C(C(=O)C[C@H](C)[C@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000044360541 563121890 /nfs/dbraw/zinc/12/18/90/563121890.db2.gz ZBIUJNBNGDFYLA-BVXYSFPUSA-N 0 0 440.668 5.993 1 30 IKEFRN C=C(C(=O)C[C@H](C)[C@@H]1C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000044360556 563121910 /nfs/dbraw/zinc/12/19/10/563121910.db2.gz ZBIUJNBNGDFYLA-ZMEVYYTQSA-N 0 0 440.668 5.993 1 30 IKEFRN CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC ZINC000044386515 563121985 /nfs/dbraw/zinc/12/19/85/563121985.db2.gz RFWRXBDBLIGDAF-QFIPXVFZSA-N 0 0 425.654 6.275 1 30 in-vivo IKEFRN CCCCCCCCCCCCCC(=O)O[C@H](c1cnc(SC)o1)c1ccccc1 ZINC000044405258 563122063 /nfs/dbraw/zinc/12/20/63/563122063.db2.gz DRZVSMLJNUAJOW-DEOSSOPVSA-N 0 0 431.642 7.730 1 30 IKEFRN CCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C ZINC000044417120 563122132 /nfs/dbraw/zinc/12/21/32/563122132.db2.gz FBTRITBHNNPZMF-NJZPMAKVSA-N 0 0 425.698 6.010 1 30 IKEFRN CC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1Cl ZINC000045192281 563123875 /nfs/dbraw/zinc/12/38/75/563123875.db2.gz KQRQBLNPPIZGHW-UHFFFAOYSA-N 0 0 427.917 5.576 1 30 IKEFRN Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)Nc5cccc(C#N)c5)cc4)s3)nc21 ZINC000045196149 563124583 /nfs/dbraw/zinc/12/45/83/563124583.db2.gz NCOXGUCLAJTIOB-UHFFFAOYSA-N 0 0 449.539 6.783 1 30 IKEFRN N#Cc1cccc(NC(=O)Nc2ccc(-c3csc(-c4nc5ccccc5[nH]4)c3)cc2)c1 ZINC000045195929 563124598 /nfs/dbraw/zinc/12/45/98/563124598.db2.gz QNIVCXWDGIMIQQ-UHFFFAOYSA-N 0 0 435.512 6.474 1 30 IKEFRN C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(Cl)c1Cl ZINC000045260093 563127669 /nfs/dbraw/zinc/12/76/69/563127669.db2.gz NYPHKESSJBVANS-UHFFFAOYSA-N 0 0 448.262 5.680 1 30 IKEFRN C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1Cl ZINC000045290917 563128747 /nfs/dbraw/zinc/12/87/47/563128747.db2.gz QTPJNJGCVOLKIQ-UHFFFAOYSA-N 0 0 437.710 6.425 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000045299705 563129050 /nfs/dbraw/zinc/12/90/50/563129050.db2.gz QTYSFOZQKOCHAW-QFYLFNLNSA-N 0 0 438.696 7.895 1 30 IKEFRN CCCCC[C@H](C)N=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Br ZINC000045334475 563131049 /nfs/dbraw/zinc/13/10/49/563131049.db2.gz LDBMZEKROLMXBW-HNNXBMFYSA-N 0 0 429.362 5.875 1 30 IKEFRN C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(CC)c1 ZINC000045355462 563132539 /nfs/dbraw/zinc/13/25/39/563132539.db2.gz SSFRINOBUQBZSM-UHFFFAOYSA-N 0 0 436.555 5.810 1 30 IKEFRN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)c(OC)c1 ZINC000045365907 563133057 /nfs/dbraw/zinc/13/30/57/563133057.db2.gz FXFHMZJIVOOXRL-NTCAYCPXSA-N 0 0 444.918 6.106 1 30 IKEFRN CCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 ZINC000045373425 563133524 /nfs/dbraw/zinc/13/35/24/563133524.db2.gz FRPRDXYTPMUZFL-SFHVURJKSA-N 0 0 435.877 5.248 1 30 IKEFRN COC(=O)[C@@H](Cc1c2ccccc2sc1-c1ccc(C#N)cc1)NCc1ccccc1 ZINC000045385843 563133827 /nfs/dbraw/zinc/13/38/27/563133827.db2.gz QCHLDZUCLDMKJC-HSZRJFAPSA-N 0 0 426.541 5.314 1 30 IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(O)C(=O)C[C@]3(C)CC[C@]12C ZINC000045496293 563134426 /nfs/dbraw/zinc/13/44/26/563134426.db2.gz LLINHWDEBZOLGN-CVDLMKFLSA-N 0 0 436.592 5.537 1 30 IKEFRN CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1 ZINC000049036229 563136349 /nfs/dbraw/zinc/13/63/49/563136349.db2.gz MFUPVAJJYYGPPT-IBGZPJMESA-N 0 0 434.483 5.115 1 30 IKEFRN N#CCCCCCC/C=C\CCCCCCCCCCCCCCCc1ccc(C=O)[nH]1 ZINC000049036044 563136363 /nfs/dbraw/zinc/13/63/63/563136363.db2.gz RSFDDMBUDZPFDA-NTMALXAHSA-N 0 0 440.716 9.251 1 30 IKEFRN C=CCN(CC=C)C(=O)c1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1C ZINC000049049875 563136789 /nfs/dbraw/zinc/13/67/89/563136789.db2.gz XMWANDLRFFHRIY-UHFFFAOYSA-N 0 0 432.490 5.183 1 30 IKEFRN S=C1N=NC(COc2ccc(Cl)cc2Cl)N1N=Cc1ccc(Cl)cc1Cl ZINC000049050853 563136850 /nfs/dbraw/zinc/13/68/50/563136850.db2.gz JSORKLJRJVWRRO-QPSGOUHRSA-N 0 0 448.162 5.642 1 30 IKEFRN C=C1[C@@H]2CCC3=C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O ZINC000049055129 563137174 /nfs/dbraw/zinc/13/71/74/563137174.db2.gz CVZFQTIJNREPCP-HFLKTIQXSA-N 0 0 426.729 8.335 1 30 IKEFRN COc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccccc2)c1C#N ZINC000049111981 563138317 /nfs/dbraw/zinc/13/83/17/563138317.db2.gz PAYIXPUQCFBZKE-UHFFFAOYSA-N 0 0 434.992 7.374 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCCC1 ZINC000049678035 563139068 /nfs/dbraw/zinc/13/90/68/563139068.db2.gz FDOSUZLGOFCBQE-UHFFFAOYSA-O 0 0 434.622 6.842 1 30 IKEFRN CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@]1(C)OC2=O ZINC000049757040 563139216 /nfs/dbraw/zinc/13/92/16/563139216.db2.gz AJMOTYVQXGVOQB-SANMLTNESA-N 0 0 442.552 6.029 1 30 IKEFRN CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1 ZINC000049757499 563139240 /nfs/dbraw/zinc/13/92/40/563139240.db2.gz XGKURORDINXBKI-SZXQPVLSSA-N 0 0 425.573 6.964 1 30 IKEFRN CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049771212 563139328 /nfs/dbraw/zinc/13/93/28/563139328.db2.gz AAPWPJPYGFXASA-YXRHCOCTSA-N 0 0 430.677 5.647 1 30 IKEFRN CCCCCCCCCCCc1nc2c(c3ccccc3nc2N)n1Cc1ccccc1 ZINC000049777165 563139529 /nfs/dbraw/zinc/13/95/29/563139529.db2.gz PASRCBQANHIKCY-UHFFFAOYSA-N 0 0 428.624 7.288 1 30 IKEFRN CCCCCCCCCC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000049777534 563139552 /nfs/dbraw/zinc/13/95/52/563139552.db2.gz MIEAEXDOVNYXAR-UKILVPOCSA-N 0 0 444.524 5.238 1 30 IKEFRN N#Cc1c(Nc2ccccn2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1 ZINC000049802515 563139947 /nfs/dbraw/zinc/13/99/47/563139947.db2.gz DNKXCJCDECEGGT-UHFFFAOYSA-N 0 0 435.516 5.322 1 30 IKEFRN CCCCCCCCOc1ccc2c3ccnc(C)c3n(CCCc3ccccc3)c2c1 ZINC000049808130 563140266 /nfs/dbraw/zinc/14/02/66/563140266.db2.gz PLLSXPLBIRKYSA-UHFFFAOYSA-N 0 0 428.620 7.870 1 30 IKEFRN CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)OC)CC(C)C ZINC000049872368 563140495 /nfs/dbraw/zinc/14/04/95/563140495.db2.gz XUBCTTSFZQBXQJ-JOCHJYFZSA-N 0 0 425.654 6.131 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@H](c1ccco1)c1nc([C@H](O)CCC)co1 ZINC000049881419 563140566 /nfs/dbraw/zinc/14/05/66/563140566.db2.gz GIICRZUNUKTLDB-RCZVLFRGSA-N 0 0 447.616 7.435 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1ccco1)c1nc([C@H](O)CCC)co1 ZINC000049881418 563140628 /nfs/dbraw/zinc/14/06/28/563140628.db2.gz GIICRZUNUKTLDB-RDGATRHJSA-N 0 0 447.616 7.435 1 30 IKEFRN CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000049881729 563140632 /nfs/dbraw/zinc/14/06/32/563140632.db2.gz MEIJIKXWOMTKCH-ONOMXDCASA-N 0 0 428.657 5.657 1 30 IKEFRN CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)C(C(=O)CC(C)C)C1=O ZINC000053174589 563141140 /nfs/dbraw/zinc/14/11/40/563141140.db2.gz HWYZDQMASKCQDN-FQEVSTJZSA-N 0 0 430.585 5.509 1 30 IKEFRN Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccnc3ccccc32)n1 ZINC000053226492 563141275 /nfs/dbraw/zinc/14/12/75/563141275.db2.gz AGQVEDJIYNXHQT-UHFFFAOYSA-N 0 0 446.539 5.586 1 30 IKEFRN N#Cc1c(N)nc(SCC(=O)c2ccc(C(F)(F)F)cc2)c(C#N)c1-c1ccsc1 ZINC000053229040 563141289 /nfs/dbraw/zinc/14/12/89/563141289.db2.gz YXBJKHIRVZKATP-UHFFFAOYSA-N 0 0 444.463 5.129 1 30 IKEFRN Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1 ZINC000053243422 563141503 /nfs/dbraw/zinc/14/15/03/563141503.db2.gz HJYVFLFFWPCTSC-UHFFFAOYSA-N 0 0 446.539 5.586 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000053276687 563141730 /nfs/dbraw/zinc/14/17/30/563141730.db2.gz ZBUITOLUQLGDOM-GJFYNSNLSA-N 0 0 433.593 5.192 1 30 IKEFRN Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccc3ncccc3c2)n1 ZINC000053298170 563141919 /nfs/dbraw/zinc/14/19/19/563141919.db2.gz CKLZWQHKWBVVAM-UHFFFAOYSA-N 0 0 446.539 5.586 1 30 IKEFRN Cc1c(-n2c(N)c(C#N)c(-c3ccccc3)c2-c2ccccc2)n(C)n(-c2ccccc2)c1=O ZINC000053297402 563141925 /nfs/dbraw/zinc/14/19/25/563141925.db2.gz NVMVMVBKPQOUQY-UHFFFAOYSA-N 0 0 445.526 5.063 1 30 IKEFRN CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccc(Cl)cc2)CC1 ZINC000053298104 563141931 /nfs/dbraw/zinc/14/19/31/563141931.db2.gz AQVOWTXKUDMCNK-DXWFFUGYSA-N 0 0 436.065 5.584 1 30 IKEFRN COc1ccc(C=NNc2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)c(F)c1 ZINC000058487504 563143607 /nfs/dbraw/zinc/14/36/07/563143607.db2.gz RKOPXGUBUTYXNB-OXUBWTJQSA-N 0 0 431.311 5.866 1 30 IKEFRN CC(=O)OCc1ccc(C=NNc2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)o1 ZINC000058511965 563143787 /nfs/dbraw/zinc/14/37/87/563143787.db2.gz NVDHCCCBPVKDAT-MWRNPHMMSA-N 0 0 445.319 5.375 1 30 IKEFRN COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Cl)cc4)[nH]c3=O)c2)ccc1O ZINC000058534751 563144012 /nfs/dbraw/zinc/14/40/12/563144012.db2.gz MHEKBJLSZNJTFR-VZUCSPMQSA-N 0 0 446.890 5.096 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CC(C)(C)O)C[C@H]1O ZINC000058563986 563144548 /nfs/dbraw/zinc/14/45/48/563144548.db2.gz YZQOCTWZVWCKEE-FNNHOJDZSA-N 0 0 430.673 5.951 1 30 IKEFRN N#CCCc1ccc(OCc2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)c2)cc1 ZINC000058575420 563144832 /nfs/dbraw/zinc/14/48/32/563144832.db2.gz XHTXJGIGTBXXKD-UHFFFAOYSA-N 0 0 448.444 6.836 1 30 IKEFRN N#Cc1cccc(NC(=O)O/N=C(/[C@@H](Cn2ccnc2)C2CCCCC2)C2CCCCC2)c1 ZINC000058581956 563145066 /nfs/dbraw/zinc/14/50/66/563145066.db2.gz TWNCSWWUQKUZOR-HOTUONDNSA-N 0 0 447.583 6.136 1 30 IKEFRN O=C(ON(C(=O)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 ZINC000058582710 563145146 /nfs/dbraw/zinc/14/51/46/563145146.db2.gz FWQDRPOBGCRTNO-UHFFFAOYSA-N 0 0 439.442 5.476 1 30 IKEFRN C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21 ZINC000058592707 563145687 /nfs/dbraw/zinc/14/56/87/563145687.db2.gz OOZQCQPBSOEZBL-UHFFFAOYSA-N 0 0 442.559 5.536 1 30 IKEFRN O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1)NO ZINC000059277378 563146561 /nfs/dbraw/zinc/14/65/61/563146561.db2.gz SPSNHBHRPVEENR-YNAMZBFMSA-N 0 0 436.527 5.114 1 30 IKEFRN CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)cc(F)c2S1(=O)=O ZINC000059888645 563146884 /nfs/dbraw/zinc/14/68/84/563146884.db2.gz LUCGTALTRSKUSN-FQEVSTJZSA-N 0 0 445.572 5.494 3 30 IKEFRN CC1(C)CC(=O)C=C(c2ccc(COC(=O)C(c3ccccc3)c3ccccc3)cc2)C1=O ZINC000061921082 563149132 /nfs/dbraw/zinc/14/91/32/563149132.db2.gz QLDHTRVQPSVEJW-UHFFFAOYSA-N 0 0 438.523 5.513 3 30 IKEFRN Cc1ccsc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000064499503 563153766 /nfs/dbraw/zinc/15/37/66/563153766.db2.gz ARBIUIPSFIAGDN-UDWIEESQSA-N 0 0 429.950 6.775 1 30 IKEFRN C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)c[nH]1 ZINC000064353898 563152719 /nfs/dbraw/zinc/15/27/19/563152719.db2.gz NCHIBUNXTRMMQJ-XIBGTNOMSA-N 0 0 449.679 7.207 1 30 IKEFRN COc1cc(/C=C/C(=O)c2sc(Nc3cccc(Cl)c3)nc2C)cc(OC)c1OC ZINC000064503756 563153855 /nfs/dbraw/zinc/15/38/55/563153855.db2.gz RKQPFHNNTWBODF-CMDGGOBGSA-N 0 0 444.940 5.770 1 30 IKEFRN Cc1ccc(CS(=O)(=O)/C(=C/c2cc(C)cc(C)c2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064503733 563153882 /nfs/dbraw/zinc/15/38/82/563153882.db2.gz JYIOKONPTTXQJI-BUVRLJJBSA-N 0 0 438.976 6.104 1 30 IKEFRN Cc1ccsc1/C=C(/Sc1ccc(C)cc1)C(=O)c1ccc(Br)cc1 ZINC000064516517 563154203 /nfs/dbraw/zinc/15/42/03/563154203.db2.gz VMXFPINCGOZISZ-DEDYPNTBSA-N 0 0 429.404 7.144 1 30 IKEFRN Cc1ccc(S/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064521221 563154341 /nfs/dbraw/zinc/15/43/41/563154341.db2.gz SLDTWCZOQFRFSM-ZXVVBBHZSA-N 0 0 440.995 8.332 1 30 IKEFRN COc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 ZINC000064527596 563154585 /nfs/dbraw/zinc/15/45/85/563154585.db2.gz BLXVAMUWTPVIDV-HYARGMPZSA-N 0 0 429.368 7.159 1 30 IKEFRN CCOP(=O)(OCC)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1 ZINC000064539148 563154944 /nfs/dbraw/zinc/15/49/44/563154944.db2.gz WFCHJTDDFSWIKQ-DFEHQXHXSA-N 0 0 439.492 5.836 1 30 IKEFRN Cc1ccc(CS/C(=C/c2cc(Cl)cc(Cl)c2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064532189 563154996 /nfs/dbraw/zinc/15/49/96/563154996.db2.gz DEGRDDAYWQXJTC-WSDLNYQXSA-N 0 0 447.814 8.112 1 30 IKEFRN CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)cc([C@H](C)CC)c2oc1=O ZINC000064550103 563155797 /nfs/dbraw/zinc/15/57/97/563155797.db2.gz DEQVFDDJLSLKBU-KDHUCADRSA-N 0 0 438.907 6.033 1 30 IKEFRN CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000066073856 563157276 /nfs/dbraw/zinc/15/72/76/563157276.db2.gz UAVMTKVMODCUCM-SDNWHVSQSA-N 0 0 431.617 5.973 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000066078479 563157774 /nfs/dbraw/zinc/15/77/74/563157774.db2.gz SESLBPIXVOYQJJ-LSDHQDQOSA-N 0 0 446.672 8.219 1 30 biogenic,in-vitro IKEFRN CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1 ZINC000066097619 563157908 /nfs/dbraw/zinc/15/79/08/563157908.db2.gz OZIYWSQZVGOHTE-UHFFFAOYSA-N 0 0 446.594 5.968 1 30 IKEFRN O=C1/C(=C/c2ccc(N3CCCCC3)cc2)CCC/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000066251794 563160021 /nfs/dbraw/zinc/16/00/21/563160021.db2.gz VJLFUWDGVQYYCC-GEECTANVSA-N 0 0 440.631 6.887 1 30 IKEFRN CCCCCCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000066252372 563160173 /nfs/dbraw/zinc/16/01/73/563160173.db2.gz CARVNMJJLXTUIH-ZNOUKXQUSA-N 0 0 440.712 8.290 1 30 IKEFRN Cc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1 ZINC000066259459 563160506 /nfs/dbraw/zinc/16/05/06/563160506.db2.gz LSOCOKQOCNACGR-UHFFFAOYSA-N 0 0 439.269 5.777 1 30 IKEFRN N#Cc1c2c(sc1N1C(=S)N=C(c3ccccc3)O[C@H]1c1ccccc1)CCCC2 ZINC000066263239 563160940 /nfs/dbraw/zinc/16/09/40/563160940.db2.gz YVMUQBKDBUGJMG-QFIPXVFZSA-N 0 0 429.570 5.766 1 30 IKEFRN C=C(c1ccccc1)[C@@]12CC[C@@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 ZINC000071330360 563162464 /nfs/dbraw/zinc/16/24/64/563162464.db2.gz IMHADFPYWUQVQI-LXQNXJGFSA-N 0 0 428.616 7.856 1 30 IKEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN4CCCCC5=C4[C@](C)(CCC5=O)[C@H]3CC[C@]12C ZINC000071330618 563162466 /nfs/dbraw/zinc/16/24/66/563162466.db2.gz CKPFIIRGMTXXKE-UEQBCOQUSA-N 0 0 426.645 5.036 1 30 IKEFRN C[C@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 ZINC000072101613 563162720 /nfs/dbraw/zinc/16/27/20/563162720.db2.gz NRIPBLDMZSXCSA-RYUDHWBXSA-N 0 0 425.426 5.371 1 30 IKEFRN Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2ccc(Cl)cc2-c2ccno2)n1 ZINC000072180471 563166928 /nfs/dbraw/zinc/16/69/28/563166928.db2.gz OZSVTFAJAOVBFD-QLYXXIJNSA-N 0 0 426.904 5.503 1 30 IKEFRN COc1ccc(CN/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)cc1 ZINC000072182166 563167300 /nfs/dbraw/zinc/16/73/00/563167300.db2.gz RLBQRAWFZZAHTK-UHFFFAOYSA-N 0 0 439.471 5.708 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072182082 563167336 /nfs/dbraw/zinc/16/73/36/563167336.db2.gz OBPBRPPIEQUGCQ-IBGZPJMESA-N 0 0 428.319 5.902 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H]3CCCC[C@@H]3C2)cc1C ZINC000072183674 563167658 /nfs/dbraw/zinc/16/76/58/563167658.db2.gz RMGZFSJHGIRNQM-ZFAUSGIKSA-N 0 0 425.598 5.861 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C(C)(C)CCC(C)(C)O)C[C@H]1O ZINC000072317229 563168456 /nfs/dbraw/zinc/16/84/56/563168456.db2.gz MDKIZGHFZJHYNK-DVEMTOOJSA-N 0 0 444.700 6.341 1 30 IKEFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2c(cccc2C#N)[nH]1)C(F)(F)F ZINC000073141373 563168967 /nfs/dbraw/zinc/16/89/67/563168967.db2.gz QSDGRHKNICEVHX-JOCHJYFZSA-N 0 0 434.433 5.391 1 30 IKEFRN CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O ZINC000073160465 563169388 /nfs/dbraw/zinc/16/93/88/563169388.db2.gz MNPCNJYRJHTXQM-HZJYTTRNSA-N 0 0 436.592 7.341 1 30 IKEFRN O=C1c2cncnc2C(=O)C(Sc2ccc(F)cc2F)=C1Sc1ccc(F)cc1F ZINC000073218989 563170325 /nfs/dbraw/zinc/17/03/25/563170325.db2.gz BLCQPMZFMPZWQL-UHFFFAOYSA-N 0 0 448.422 5.208 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000073219017 563170343 /nfs/dbraw/zinc/17/03/43/563170343.db2.gz UPKFNFPNRNTZLZ-RRUAPTDLSA-N 0 0 440.539 6.487 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2c3ncn(Cc4[nH]nc5ncccc45)c3ccc2Cl)c1 ZINC000073220523 563170518 /nfs/dbraw/zinc/17/05/18/563170518.db2.gz QAPCSQPQKODCBU-UHFFFAOYSA-N 0 0 435.274 5.327 1 30 IKEFRN Cc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1 ZINC000073223767 563170926 /nfs/dbraw/zinc/17/09/26/563170926.db2.gz BJVZOBKQQHOALV-OEAKJJBVSA-N 0 0 440.366 5.870 1 30 IKEFRN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1 ZINC000073240249 563171211 /nfs/dbraw/zinc/17/12/11/563171211.db2.gz BEVIHKFPMPLVPH-UHFFFAOYSA-N 0 0 443.909 6.300 1 30 IKEFRN CCOc1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073276064 563171651 /nfs/dbraw/zinc/17/16/51/563171651.db2.gz AIMPCQFBZKQXCV-QFIPXVFZSA-N 0 0 429.907 5.152 1 30 IKEFRN O=C(/C(=C\c1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 ZINC000073279911 563171816 /nfs/dbraw/zinc/17/18/16/563171816.db2.gz SCKGVNJKKPMREL-KGENOOAVSA-N 0 0 441.892 5.087 1 30 IKEFRN C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl ZINC000073295937 563172081 /nfs/dbraw/zinc/17/20/81/563172081.db2.gz FHKXRISBOQGGIA-UHFFFAOYSA-N 0 0 433.960 7.345 1 30 IKEFRN C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1Cl ZINC000073315244 563172411 /nfs/dbraw/zinc/17/24/11/563172411.db2.gz SZBFSYSMIWEOTD-UHFFFAOYSA-N 0 0 437.870 6.820 1 30 IKEFRN CC1(C)OC2=C(C(=O)CCC2)[C@H]2C3=Cc4cc(Br)ccc4O[C@@]3(C)CC[C@H]21 ZINC000073333198 563172479 /nfs/dbraw/zinc/17/24/79/563172479.db2.gz ZHZBPVCVFYVXMT-OFSQETHSSA-N 0 0 429.354 5.826 1 30 IKEFRN Cc1ccc([C@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073351260 563172586 /nfs/dbraw/zinc/17/25/86/563172586.db2.gz YHRSHYPEMSYDSM-NRFANRHFSA-N 0 0 444.332 5.171 1 30 IKEFRN CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCCN(C)C)o1 ZINC000082157951 563173854 /nfs/dbraw/zinc/17/38/54/563173854.db2.gz MOHIJRVUFNKNRH-UHFFFAOYSA-N 0 0 442.666 5.077 1 30 IKEFRN CC(C)Cc1ccc([C@@H](C)C(=O)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000082158100 563173844 /nfs/dbraw/zinc/17/38/44/563173844.db2.gz TWUWOIUVUMLCKZ-IPISDEMTSA-N 0 0 430.504 6.253 1 30 IKEFRN O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccc(I)c1 ZINC000084653612 563175014 /nfs/dbraw/zinc/17/50/14/563175014.db2.gz ZYJSIMSNRQGUOP-OUKQBFOZSA-N 0 0 440.280 5.766 1 30 IKEFRN COC(=O)c1ccc(COc2ccc3[nH]c(C)c(/C=C/C(=O)c4ccncc4)c3c2)cc1 ZINC000084653616 563175016 /nfs/dbraw/zinc/17/50/16/563175016.db2.gz NGLJRILERKTIRT-CSKARUKUSA-N 0 0 426.472 5.133 1 30 IKEFRN NC1=C(C(=O)c2c[nH]c3ccccc23)[C@H](c2ccc(F)cc2)c2c(ccc3ccccc32)O1 ZINC000084687251 563175632 /nfs/dbraw/zinc/17/56/32/563175632.db2.gz UBHYCKGBYMGBGZ-XMMPIXPASA-N 0 0 434.470 6.038 1 30 IKEFRN COc1cccc([C@H]2c3c(ccc4ccccc43)OC(N)=C2C(=O)c2c[nH]c3ccccc32)c1 ZINC000084690950 563176483 /nfs/dbraw/zinc/17/64/83/563176483.db2.gz CKTBBALDHNFLOO-VWLOTQADSA-N 0 0 446.506 5.907 1 30 IKEFRN CC(C)=CC(=O)C[C@@H](C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000084712269 563177589 /nfs/dbraw/zinc/17/75/89/563177589.db2.gz MNWRKGZVAPTSBI-ZAQTUOKRSA-N 0 0 426.685 7.268 1 30 IKEFRN Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)ccc21 ZINC000084741433 563179053 /nfs/dbraw/zinc/17/90/53/563179053.db2.gz SIFCEWXBXAZVND-MHWRWJLKSA-N 0 0 448.497 6.619 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000095564197 563183099 /nfs/dbraw/zinc/18/30/99/563183099.db2.gz ARROHAGMYMXOMB-PXIOJVLISA-N 0 0 430.673 5.785 1 30 IKEFRN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095571719 563184541 /nfs/dbraw/zinc/18/45/41/563184541.db2.gz WYHUPOLWGOCERL-AREMUKBSSA-N 0 0 443.587 6.157 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@]1(=O)CCCC(C(=O)OC)=C(C)O1 ZINC000095572839 563184929 /nfs/dbraw/zinc/18/49/29/563184929.db2.gz QMCPDNBHYPGXNA-SSEXGKCCSA-N 0 0 444.593 7.935 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2ccc(OC)cc2)c1 ZINC000095573327 563185043 /nfs/dbraw/zinc/18/50/43/563185043.db2.gz ZFJHGRJMAJOSFG-XMMPIXPASA-N 0 0 431.532 5.139 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000095573275 563185046 /nfs/dbraw/zinc/18/50/46/563185046.db2.gz SQSABQNRVFVKDA-CUBQBAPOSA-N 0 0 449.550 5.888 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000095573277 563185052 /nfs/dbraw/zinc/18/50/52/563185052.db2.gz SQSABQNRVFVKDA-YWEHKCAJSA-N 0 0 449.550 5.888 1 30 IKEFRN C[C@H](CS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc32)c1)c1ccccc1 ZINC000095574454 563185357 /nfs/dbraw/zinc/18/53/57/563185357.db2.gz JQUPAGPZNSFDNI-IPISDEMTSA-N 0 0 429.541 5.873 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](CC(C)C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000095575283 563185626 /nfs/dbraw/zinc/18/56/26/563185626.db2.gz RTOJCKNSHFUOTQ-BCHFMIIMSA-N 0 0 429.560 5.767 1 30 IKEFRN CCCCCCCC(=O)NC(NC(=O)CCCCCCC)c1ccc(N(CC)CC)cc1 ZINC000095575918 563185821 /nfs/dbraw/zinc/18/58/21/563185821.db2.gz LBECOWQHZRITHJ-UHFFFAOYSA-N 0 0 445.692 6.485 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc3[nH]ccc3c2)cc1 ZINC000095575877 563185846 /nfs/dbraw/zinc/18/58/46/563185846.db2.gz HLQZNQPLNSTBCI-VWLOTQADSA-N 0 0 440.543 5.612 1 30 IKEFRN CCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000095582677 563187940 /nfs/dbraw/zinc/18/79/40/563187940.db2.gz HJBSEVASYPFCIL-UHFFFAOYSA-N 0 0 438.700 7.191 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@]34CC[C@]21OO4)C(C)C ZINC000095585422 563188942 /nfs/dbraw/zinc/18/89/42/563188942.db2.gz OQLLJRFUGICFKK-WBIZBJRUSA-N 0 0 430.673 6.842 1 30 IKEFRN CC1(C)C(=O)C=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 ZINC000095586040 563189050 /nfs/dbraw/zinc/18/90/50/563189050.db2.gz GKDDQJBQBASDQP-IITIDZKMSA-N 0 0 449.679 6.539 1 30 IKEFRN COc1ccc(-c2nc(SCc3ccccc3)nc(NCc3ccccc3)c2C#N)cc1 ZINC000095591229 563190289 /nfs/dbraw/zinc/19/02/89/563190289.db2.gz KNHJVEIZQFROKQ-UHFFFAOYSA-N 0 0 438.556 5.928 1 30 IKEFRN CCCCCCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095591709 563190363 /nfs/dbraw/zinc/19/03/63/563190363.db2.gz CJVPHNPCSUXKOD-SSEXGKCCSA-N 0 0 434.598 5.636 1 30 IKEFRN CCOC(=O)C1=C(C)NC(=Cc2ccc(C)c(-c3ccccc3C(F)(F)F)c2C)C1=O ZINC000095591726 563190374 /nfs/dbraw/zinc/19/03/74/563190374.db2.gz AIKTXCWLRYJFKM-XDHOZWIPSA-N 0 0 429.438 5.340 1 30 IKEFRN CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@H]1c1cccc(Br)c1 ZINC000095599706 563192494 /nfs/dbraw/zinc/19/24/94/563192494.db2.gz GQKDYGFFSFJDER-IBGZPJMESA-N 0 0 449.801 5.397 3 30 IKEFRN CCCCCCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCCCCCC)c1 ZINC000095601091 563192715 /nfs/dbraw/zinc/19/27/15/563192715.db2.gz VOXCRFITOACYIO-UHFFFAOYSA-N 0 0 433.681 8.700 1 30 IKEFRN CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1cccc(Cl)c1 ZINC000095601633 563192877 /nfs/dbraw/zinc/19/28/77/563192877.db2.gz RAWOIXRMCKNFOI-IBGZPJMESA-N 0 0 449.801 5.397 3 30 IKEFRN C=CCOc1ccc(C[NH+]2CCC(CCOc3ccccc3)(C(=O)[O-])CC2)cc1Cl ZINC000095665432 563194326 /nfs/dbraw/zinc/19/43/26/563194326.db2.gz IKLBDOANSOESEV-UHFFFAOYSA-N 0 0 429.944 5.041 1 30 IKEFRN O=C(/C=C/c1ccc(Oc2ncnc3ccccc32)cc1)/C=C/c1ccc(Cl)cc1Cl ZINC000096932591 563198873 /nfs/dbraw/zinc/19/88/73/563198873.db2.gz NVCDPJCRJZWLPB-HQOQYNLBSA-N 0 0 447.321 7.025 1 30 IKEFRN N#Cc1c(/N=C/c2ccccc2)nc(-c2nc3ccccc3[nH]2)cc1-c1ccc(Cl)cc1 ZINC000096933860 563199124 /nfs/dbraw/zinc/19/91/24/563199124.db2.gz QUNVLHMZHYKCJL-MUFRIFMGSA-N 0 0 433.902 6.568 1 30 IKEFRN C=CC(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2 ZINC000096940306 563200174 /nfs/dbraw/zinc/20/01/74/563200174.db2.gz YXUUHHQXQJQPJP-RVDMUPIBSA-N 0 0 431.532 5.705 1 30 IKEFRN COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1 ZINC000098082505 563200530 /nfs/dbraw/zinc/20/05/30/563200530.db2.gz IDVQRFAWDHNXQB-OVCLIPMQSA-N 0 0 443.528 5.198 1 30 IKEFRN CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590044 571785754 /nfs/dbraw/zinc/78/57/54/571785754.db2.gz HITOYGLMAFIRNI-JCKUYFFHSA-O 0 0 426.662 6.464 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCC ZINC000086050737 571794851 /nfs/dbraw/zinc/79/48/51/571794851.db2.gz UQSRQSQPEYAPQO-NSOVKSMOSA-N 0 0 426.770 9.110 1 30 endogenous,in-man IKEFRN CC[C@@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937173 571847590 /nfs/dbraw/zinc/84/75/90/571847590.db2.gz XWLHFTUCQDCSTJ-AUFNXKAISA-N 0 0 444.700 6.175 1 30 endogenous,in-man IKEFRN CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937156 571847603 /nfs/dbraw/zinc/84/76/03/571847603.db2.gz PKESXWKAOMUZDM-JCKGKAPKSA-N 0 0 430.673 5.785 1 30 endogenous,in-man IKEFRN CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937172 571847613 /nfs/dbraw/zinc/84/76/13/571847613.db2.gz XWLHFTUCQDCSTJ-HMBFRORQSA-N 0 0 444.700 6.175 1 30 endogenous,in-man IKEFRN CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937158 571847616 /nfs/dbraw/zinc/84/76/16/571847616.db2.gz PKESXWKAOMUZDM-MAYRBPSZSA-N 0 0 430.673 5.785 1 30 endogenous,in-man IKEFRN CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937174 571847627 /nfs/dbraw/zinc/84/76/27/571847627.db2.gz XWLHFTUCQDCSTJ-YWOUJOPYSA-N 0 0 444.700 6.175 1 30 endogenous,in-man IKEFRN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937463 571849763 /nfs/dbraw/zinc/84/97/63/571849763.db2.gz XHOGEOQSRLNKKB-OWBGZSFZSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C(C)[C@H]1CC[C@@]2(CO)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 ZINC000118937478 571849766 /nfs/dbraw/zinc/84/97/66/571849766.db2.gz FVWJYYTZTCVBKE-AFBXKACLSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C(C)[C@@H]1CC[C@@]2(CO)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 ZINC000118937477 571849796 /nfs/dbraw/zinc/84/97/96/571849796.db2.gz FVWJYYTZTCVBKE-JMYCUHHTSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000040165468 574414615 /nfs/dbraw/zinc/41/46/15/574414615.db2.gz MKMLAQLNFVFNRK-MKMJMBCESA-N 0 0 442.728 7.738 1 30 endogenous,in-man IKEFRN CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 ZINC000085587775 574416669 /nfs/dbraw/zinc/41/66/69/574416669.db2.gz MKMLAQLNFVFNRK-JLGDOIFISA-N 0 0 442.728 7.738 1 30 endogenous,in-man IKEFRN C=C1CC[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 ZINC000100778764 574418820 /nfs/dbraw/zinc/41/88/20/574418820.db2.gz IOPDFSGGBHSXSV-HPIDVQHOSA-N 0 0 442.728 6.996 1 30 endogenous,in-man IKEFRN Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1 ZINC000049089025 581092625 /nfs/dbraw/zinc/09/26/25/581092625.db2.gz FFHKPZZJXFWRFF-FOCLMDBBSA-N 0 0 437.543 5.211 1 30 IKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027203037 252327748 /nfs/dbraw/zinc/32/77/48/252327748.db2.gz AIIXYCDTEGICEE-KSYHRFAASA-N 0 0 439.603 5.204 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C ZINC000038844965 291394618 /nfs/dbraw/zinc/39/46/18/291394618.db2.gz ASVPJZYKMFULLZ-PUCLLVMASA-N 0 0 430.673 5.498 1 30 biogenic,in-vitro IKEFRN C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000033831524 291394619 /nfs/dbraw/zinc/39/46/19/291394619.db2.gz BIADSXOKHZFLSN-RMCJHQKMSA-N 0 0 428.745 8.869 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000005853948 291394740 /nfs/dbraw/zinc/39/47/40/291394740.db2.gz ANKPMKKGZZQDIC-HJSIMFEZSA-N 0 0 426.729 9.266 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@](C)(c2cc3cc(OC)c(OC)cc3o2)c2c3cc(OC)c(OC)cc3oc21 ZINC000038216579 291394771 /nfs/dbraw/zinc/39/47/71/291394771.db2.gz UYFWZQOVYGPJFE-AREMUKBSSA-N 0 0 434.488 6.326 1 30 biogenic,in-vitro IKEFRN C=C1C[C@]2(CC[C@@H](CC[C@@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C ZINC000085547129 291395023 /nfs/dbraw/zinc/39/50/23/291395023.db2.gz IDXNLQKMEICNRE-UBMCRYAASA-N 0 0 442.684 6.169 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@]2(C)CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C ZINC000070454228 291395061 /nfs/dbraw/zinc/39/50/61/291395061.db2.gz ZUDRQVXNYKACMX-QEPYBGTRSA-N 0 0 442.728 6.996 1 30 biogenic,in-vitro IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C ZINC000034518262 291394235 /nfs/dbraw/zinc/39/42/35/291394235.db2.gz FGABCPDHQVLZCA-JWLCXGMDSA-N 0 0 428.657 5.706 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@H]1CC2=C(C)C=C[C@@]34C[C@@]5(C[C@@H]3CC[C@@H](C1)[C@]24C)CC[C@H]1CCC[C@@]12CCC[C@]25O ZINC000085550098 291394270 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ZINC000070454949 291407802 /nfs/dbraw/zinc/40/78/02/291407802.db2.gz VLFUANNVMXKBPF-QUMVNEPESA-N 0 0 440.712 7.204 1 30 biogenic,in-vitro IKEFRN C=C(C)[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)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000250528426 518644327 /nfs/dbraw/zinc/64/43/27/518644327.db2.gz RFCPTXGFYWKJJB-IUCVLLJHSA-N 0 0 442.728 6.997 1 30 IKEFRN CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O ZINC000064261574 520829618 /nfs/dbraw/zinc/82/96/18/520829618.db2.gz LTVDFSLWFKLJDQ-SYZUXVNWSA-N 0 0 446.716 7.761 1 30 in-man IKEFRN C=C(C)[C@H](C)CC[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 ZINC000256456164 574422577 /nfs/dbraw/zinc/42/25/77/574422577.db2.gz RTLYBAROICXXTM-RLJAFNOQSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN CC[C@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C ZINC000256443518 574422480 /nfs/dbraw/zinc/42/24/80/574422480.db2.gz 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investigational IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@H]1O ZINC000003941247 562939608 /nfs/dbraw/zinc/93/96/08/562939608.db2.gz PSWKLSOBPNHZSY-QLCRFWPQSA-N 0 0 430.673 5.951 1 30 IKEFRN O=C(C=C(Nc1ccccc1O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000005596853 562944400 /nfs/dbraw/zinc/94/44/00/562944400.db2.gz SCGZNAYQVMRDPU-LCYFTJDESA-N 0 0 435.532 5.547 1 30 IKEFRN O=C1C(=Cc2n[nH]cc2-c2ccc(Cl)cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000005801193 562944713 /nfs/dbraw/zinc/94/47/13/562944713.db2.gz SQTAUNOVHULWLQ-HVUZKSCUSA-N 0 0 439.902 5.471 1 30 IKEFRN N#CCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 ZINC000005839931 562945062 /nfs/dbraw/zinc/94/50/62/562945062.db2.gz SYPKLCOQWFFGPG-UHFFFAOYSA-N 0 0 441.535 5.563 1 30 IKEFRN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC/C2=N\OCCC#N ZINC000005887376 562945282 /nfs/dbraw/zinc/94/52/82/562945282.db2.gz WIZOEYDUOXKTRB-AEOBZADESA-N 0 0 440.628 6.147 1 30 IKEFRN 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438.520 5.610 1 30 in-vitro IKEFRN CC(=O)/C=C/c1ccc([C@@H]2CC(C)=Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N2)cc1 ZINC000017198239 563021657 /nfs/dbraw/zinc/02/16/57/563021657.db2.gz MBWCXQXITVVBQQ-UROCCOEBSA-N 0 0 434.495 5.714 1 30 IKEFRN CCCC1(CCC)c2cc(/C=N\O)ccc2-c2ccc(-c3ccc(C(C)(C)C)cc3)cc21 ZINC000017256669 563021917 /nfs/dbraw/zinc/02/19/17/563021917.db2.gz KSKXJUNBPNCSEW-GTWSWNCMSA-N 0 0 425.616 8.326 1 30 IKEFRN CCN(c1ccc(C(C)C)cc1Br)c1nc(C)cc(-c2ccccc2C#N)n1 ZINC000026005563 563028282 /nfs/dbraw/zinc/02/82/82/563028282.db2.gz XBXPCVLAQZYCHL-UHFFFAOYSA-N 0 0 435.369 6.368 1 30 IKEFRN c1csc(NC(=NC2CCCCC2)Nc2cc(-c3ccccc3)nc3ccccc32)n1 ZINC000026149757 563028966 /nfs/dbraw/zinc/02/89/66/563028966.db2.gz SLKOIDPPRRTDAD-UHFFFAOYSA-N 0 0 427.577 6.380 1 30 IKEFRN CC(C)=CCC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CCC[C@H](C)CC[C@@H]1O[C@@H]1C ZINC000026179502 563029670 /nfs/dbraw/zinc/02/96/70/563029670.db2.gz UIRPHUCIJMXXGA-YCTOAZOISA-N 0 0 430.717 8.717 1 30 IKEFRN 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C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2cccc(C)c2)C1C(=O)OCC ZINC000026577578 563033873 /nfs/dbraw/zinc/03/38/73/563033873.db2.gz HLRZXAOZITUDQX-NJGKLKBPSA-N 0 0 429.516 5.218 1 30 IKEFRN O=C1C=CC2(Oc3cccc4cccc(c43)O2)c2cccc(OC/C=C/c3ccccc3)c21 ZINC000026578534 563034002 /nfs/dbraw/zinc/03/40/02/563034002.db2.gz NSYUPRSSAVHSEC-JXMROGBWSA-N 0 0 432.475 6.309 1 30 IKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccccc2)C1C(=O)OC(C)(C)C ZINC000026578137 563034012 /nfs/dbraw/zinc/03/40/12/563034012.db2.gz RGZOHEBUZCVHPO-ZGPNMMCTSA-N 0 0 443.543 5.688 1 30 IKEFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C1C(=O)OC(C)(C)C ZINC000026578136 563034033 /nfs/dbraw/zinc/03/40/33/563034033.db2.gz RGZOHEBUZCVHPO-QRPHSONGSA-N 0 0 443.543 5.688 1 30 IKEFRN CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026579379 563034107 /nfs/dbraw/zinc/03/41/07/563034107.db2.gz ZDMOPYDSEMQQQO-RDJDPNOWSA-N 0 0 448.651 5.838 1 30 IKEFRN 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COCC[C@@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000036286368 563092478 /nfs/dbraw/zinc/09/24/78/563092478.db2.gz DIFWLIKHISATKJ-LPHOPBHVSA-N 0 0 449.330 5.324 1 30 IKEFRN COCC[C@@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000036286375 563092609 /nfs/dbraw/zinc/09/26/09/563092609.db2.gz DIFWLIKHISATKJ-QFBILLFUSA-N 0 0 449.330 5.324 1 30 IKEFRN CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)N(C)C)ccc32)cc1 ZINC000036310667 563092658 /nfs/dbraw/zinc/09/26/58/563092658.db2.gz VSHHPJNIKLWJMV-UHFFFAOYSA-N 0 0 448.607 5.894 1 30 IKEFRN CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2ccccn2)c2ccccc2)n1 ZINC000036331073 563092951 /nfs/dbraw/zinc/09/29/51/563092951.db2.gz MEMMTAWPJWXADR-DEOSSOPVSA-N 0 0 448.615 5.760 1 30 IKEFRN CCCCCCCCCCC(C)(C)C(=O)Nc1c2c(c(C)c([N+](=O)[O-])c1C)CC(C)(C)O2 ZINC000036349355 563093072 /nfs/dbraw/zinc/09/30/72/563093072.db2.gz VTJXSPJPNGQWDN-UHFFFAOYSA-N 0 0 446.632 7.421 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349469 563093184 /nfs/dbraw/zinc/09/31/84/563093184.db2.gz KIULGBCXKSTGQP-BUHFOSPRSA-N 0 0 441.744 9.909 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1ccc(C)cc1C(=O)OC ZINC000036349526 563093196 /nfs/dbraw/zinc/09/31/96/563093196.db2.gz JQPDIBOYTWYIHW-VAWYXSNFSA-N 0 0 429.645 7.758 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(O)cc(OC)cc1OC ZINC000036349553 563093202 /nfs/dbraw/zinc/09/32/02/563093202.db2.gz UCKSZWKYQQCGAI-VAWYXSNFSA-N 0 0 433.633 7.385 1 30 IKEFRN CCCCCCCCCCC(CC)(CC)CNC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349705 563093219 /nfs/dbraw/zinc/09/32/19/563093219.db2.gz LJJUAVJNBUFHHN-UHFFFAOYSA-N 0 0 444.748 9.392 1 30 IKEFRN CCCCCCCCn1nnc(CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 ZINC000036349880 563093233 /nfs/dbraw/zinc/09/32/33/563093233.db2.gz PUGVRUPEJJLDPB-UHFFFAOYSA-N 0 0 435.638 5.222 1 30 IKEFRN CCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036350034 563093273 /nfs/dbraw/zinc/09/32/73/563093273.db2.gz WEYXGSKVXIPDEY-QFIPXVFZSA-N 0 0 431.661 7.725 1 30 IKEFRN C=C(C)[C@@H]1CC2=C(OC)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C2O1 ZINC000036381774 563093815 /nfs/dbraw/zinc/09/38/15/563093815.db2.gz FRGWWKRZCVOHTM-QHCPKHFHSA-N 0 0 446.587 6.671 3 30 IKEFRN C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000036389508 563095047 /nfs/dbraw/zinc/09/50/47/563095047.db2.gz UHBYXZSSQWLZHC-PGAMCGFJSA-N 0 0 440.712 7.204 3 30 IKEFRN C=C1C(=O)[C@H](C[C@@H]2C(=O)C[C@H]3[C@@H]4CC[C@H](C)[C@]23CC4(C)C)[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C ZINC000036402998 563095068 /nfs/dbraw/zinc/09/50/68/563095068.db2.gz WYBSXJBCCDNLRE-BNRYJZQMSA-N 0 0 436.680 6.878 1 30 IKEFRN CCCCCC/C=C/c1ccc([C@@H]2[C@@H]3C=CC[C@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1 ZINC000038141630 563096086 /nfs/dbraw/zinc/09/60/86/563096086.db2.gz CHNHQVSLPQQBAJ-RIPIAVLYSA-N 0 0 445.622 7.721 1 30 IKEFRN CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(Cc2ccc(C#N)cc2)c1=O ZINC000038142859 563096150 /nfs/dbraw/zinc/09/61/50/563096150.db2.gz SKWZIUGBFHCIDC-UHFFFAOYSA-N 0 0 449.558 5.167 1 30 IKEFRN CCCCCCCCCCCCn1c2cccc([N+](=O)[O-])c2cc2c(=O)n(C)c(=O)nc1-2 ZINC000038152100 563096658 /nfs/dbraw/zinc/09/66/58/563096658.db2.gz OIVIGLQZDZUKRK-UHFFFAOYSA-N 0 0 440.544 5.029 1 30 IKEFRN CCCCCCCCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O ZINC000038153276 563096668 /nfs/dbraw/zinc/09/66/68/563096668.db2.gz VOQXHHVHUXNTPI-UHFFFAOYSA-N 0 0 442.600 6.066 1 30 IKEFRN C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=Cc2c(OC(C)=O)c(OC)cc(OC(C)=O)c2O1 ZINC000038300181 563097340 /nfs/dbraw/zinc/09/73/40/563097340.db2.gz POVABWBULHETFW-KNYXRDEQSA-N 0 0 442.552 5.873 1 30 IKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(F)(F)C(C)(C)O ZINC000038791678 563098235 /nfs/dbraw/zinc/09/82/35/563098235.db2.gz LRNVEDCUBISUTC-CMOHYRQESA-N 0 0 436.627 6.979 1 30 IKEFRN Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000038800324 563098254 /nfs/dbraw/zinc/09/82/54/563098254.db2.gz DONGTFGGMDGRAV-ZLPWHUKASA-N 0 0 436.592 6.008 1 30 biogenic,in-vitro IKEFRN CCNC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000038802149 563098333 /nfs/dbraw/zinc/09/83/33/563098333.db2.gz SNAZURKPPNBWIB-QSFKWANYSA-N 0 0 445.604 5.166 1 30 IKEFRN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC/C2=N\OCCC#N ZINC000038802139 563098335 /nfs/dbraw/zinc/09/83/35/563098335.db2.gz WIZOEYDUOXKTRB-INEZXINSSA-N 0 0 440.628 6.147 1 30 IKEFRN Cc1csc(NC(=O)CSc2nc(C)c(C)n2Cc2ccc(Cl)cc2)c1C#N ZINC000039260892 563099100 /nfs/dbraw/zinc/09/91/00/563099100.db2.gz BQGZPZPAMZRSEY-UHFFFAOYSA-N 0 0 430.986 5.174 1 30 IKEFRN CCCCCC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(F)cc1 ZINC000040391058 563099764 /nfs/dbraw/zinc/09/97/64/563099764.db2.gz PCXNYWAVQSJHLB-WYMZAJEDSA-N 0 0 427.545 5.866 1 30 IKEFRN COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1 ZINC000040392156 563099834 /nfs/dbraw/zinc/09/98/34/563099834.db2.gz XUEHEOHRTKKVET-UHFFFAOYSA-N 0 0 439.500 5.248 1 30 IKEFRN C=C(CCC=C(C)C)[C@H]1[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000040392761 563100032 /nfs/dbraw/zinc/10/00/32/563100032.db2.gz RDTADEQKUYECIZ-YSMXNUKXSA-N 0 0 440.712 7.514 1 30 IKEFRN CC1=NN(c2ccc(C)cc2)[C@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 ZINC000040393861 563100288 /nfs/dbraw/zinc/10/02/88/563100288.db2.gz XDBSDDCRJKSVKE-TVNYIDJVSA-N 0 0 447.535 5.907 1 30 IKEFRN CC(=O)N1c2ccncc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Cl)cc1Cl ZINC000040394324 563100362 /nfs/dbraw/zinc/10/03/62/563100362.db2.gz HRUOWIZACMUIGZ-NRFANRHFSA-N 0 0 430.335 5.551 1 30 IKEFRN CC(=O)N1c2ccncc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Cl)cc1Cl ZINC000040394325 563100389 /nfs/dbraw/zinc/10/03/89/563100389.db2.gz HRUOWIZACMUIGZ-OAQYLSRUSA-N 0 0 430.335 5.551 1 30 IKEFRN CC(=O)N1c2cccc(O)c2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1cn(C)c2ccccc12 ZINC000040395276 563100712 /nfs/dbraw/zinc/10/07/12/563100712.db2.gz KYNVPAHCUCUILX-VWLOTQADSA-N 0 0 429.520 5.047 1 30 IKEFRN CCN=C(Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SC(C)C ZINC000040395605 563100828 /nfs/dbraw/zinc/10/08/28/563100828.db2.gz LPGGUKWRPSJKKN-UHFFFAOYSA-N 0 0 431.605 6.612 1 30 IKEFRN CCCCCC(=O)S[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O ZINC000040403949 563101126 /nfs/dbraw/zinc/10/11/26/563101126.db2.gz DQQSMJDTOWFNKH-HXUWFJFHSA-N 0 0 430.566 5.877 1 30 IKEFRN Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)Nc3ccccc3)sc2ncc1C#N ZINC000040404999 563101228 /nfs/dbraw/zinc/10/12/28/563101228.db2.gz QQVBBJUQEBYOFD-JXMROGBWSA-N 0 0 449.539 6.353 1 30 IKEFRN C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@H](O)C#C ZINC000040423290 563102621 /nfs/dbraw/zinc/10/26/21/563102621.db2.gz XFALGIQXDHGEPT-NUUQRPAISA-N 0 0 440.712 7.665 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)OC(C)(C)C)C[C@@H](O)C[C@@H]1O ZINC000040564935 563104769 /nfs/dbraw/zinc/10/47/69/563104769.db2.gz GVGPJSIZUOXPOQ-LNHLHWTQSA-N 0 0 444.656 5.885 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 ZINC000040584217 563105377 /nfs/dbraw/zinc/10/53/77/563105377.db2.gz HXCVTTSIJYSHGE-LJFZKKFOSA-N 0 0 444.744 8.080 1 30 IKEFRN C#C/C(C)=C/CC[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 ZINC000040592311 563105558 /nfs/dbraw/zinc/10/55/58/563105558.db2.gz LGBIOWFICRZFSP-NPQLDVBSSA-N 0 0 436.724 7.782 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O ZINC000040847430 563107577 /nfs/dbraw/zinc/10/75/77/563107577.db2.gz MBUIFNPNESWHQQ-IVYZCUSOSA-N 0 0 430.673 5.952 1 30 IKEFRN C#C/C=C/[C@@H](O)CCCCCCCCC/C=C/CC#CCCCCCC/C=C/[C@H](O)C#C ZINC000040847486 563107719 /nfs/dbraw/zinc/10/77/19/563107719.db2.gz DJYUCXGQJGACCV-GASZCQQCSA-N 0 0 436.680 6.888 1 30 IKEFRN C/C=C/C=C/C(=O)O/N=C/[C@@H]1C(C)=NN(c2ccc(C)cc2)[C@@H]1Sc1ccc(F)cc1 ZINC000040862410 563108342 /nfs/dbraw/zinc/10/83/42/563108342.db2.gz AHJNZEJIBUZQFQ-SMQFZGHKSA-N 0 0 437.540 5.726 1 30 IKEFRN CC(=CC(=O)C=C(C)CCC/C(C)=C/[C@H](O)CC(C)=CCc1cc(O)cc(C)c1O)CO ZINC000040866820 563108876 /nfs/dbraw/zinc/10/88/76/563108876.db2.gz GPMAKHULTRCGTA-FOUQYYGASA-N 0 0 442.596 5.217 1 30 IKEFRN Fc1ccc(NC2=CSc3nnc(-c4cc(F)c(Cl)cc4Cl)n3N2)cc1Cl ZINC000040867199 563108953 /nfs/dbraw/zinc/10/89/53/563108953.db2.gz HSBLOVZFVMYLNE-UHFFFAOYSA-N 0 0 446.697 5.563 1 30 IKEFRN N#Cc1cccc(NC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)c1 ZINC000040875145 563109346 /nfs/dbraw/zinc/10/93/46/563109346.db2.gz OYZBKZLEVMAUDE-UHFFFAOYSA-N 0 0 448.408 5.908 1 30 IKEFRN CSc1ccc(-c2csc(N=NCc3cc(Cl)cc(Cl)c3Cl)n2)cc1 ZINC000040876915 563109471 /nfs/dbraw/zinc/10/94/71/563109471.db2.gz MAMTUXSVPLGYTM-ODCIPOBUSA-N 0 0 428.797 6.938 1 30 IKEFRN COc1cc2c(cc1OC)CN(C#CCN1c3ccccc3Sc3ccccc31)CC2 ZINC000040893259 563110184 /nfs/dbraw/zinc/11/01/84/563110184.db2.gz NCFFNEQRBZVDRB-UHFFFAOYSA-N 0 0 428.557 5.326 1 30 IKEFRN COc1ccccc1N1CCN(C#CCN2c3ccccc3Sc3ccccc32)CC1 ZINC000040894330 563110258 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445.828 6.344 1 30 IKEFRN Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4F)c3)ccc21 ZINC000084741429 563179065 /nfs/dbraw/zinc/17/90/65/563179065.db2.gz MTDWRXQEXJHLOT-JQIJEIRASA-N 0 0 448.497 6.619 1 30 IKEFRN C=CCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1OC/C=C(\C)CCC=C(C)C ZINC000084741556 563179080 /nfs/dbraw/zinc/17/90/80/563179080.db2.gz XFDGURPAHUENRF-WSDLNYQXSA-N 0 0 447.663 7.642 1 30 IKEFRN Cc1cccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)c1 ZINC000084740923 563179082 /nfs/dbraw/zinc/17/90/82/563179082.db2.gz OJRFYJLEFSJHPU-JQIJEIRASA-N 0 0 444.534 6.788 1 30 IKEFRN Cc1ccccc1C(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)c2ccccc2n3C)c1 ZINC000084740920 563179115 /nfs/dbraw/zinc/17/91/15/563179115.db2.gz ASIMAKQUQPLQFA-BMRADRMJSA-N 0 0 444.534 6.788 1 30 IKEFRN N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 ZINC000084758389 563179621 /nfs/dbraw/zinc/17/96/21/563179621.db2.gz DDVZOQBOMNLWSS-UHFFFAOYSA-N 0 0 427.485 5.339 1 30 IKEFRN O=C(NCCCc1ccccc1)c1cc(C=NNc2cccc(Cl)c2)nc2ccccc21 ZINC000095555677 563181285 /nfs/dbraw/zinc/18/12/85/563181285.db2.gz NIJSIDRCHGKSSX-RDRPBHBLSA-N 0 0 442.950 5.697 1 30 IKEFRN C/C(COc1ccccc1)=N\N=C1\S[C@@H](c2ccccc2)C(=S)N1c1ccccc1 ZINC000095572096 563184692 /nfs/dbraw/zinc/18/46/92/563184692.db2.gz REAYFAMTWKXWBD-YXFWPIMZSA-N 0 0 431.586 6.119 1 30 IKEFRN CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@@H]2c1ccc(C(C)(C)C)cc1 ZINC000095575109 563185528 /nfs/dbraw/zinc/18/55/28/563185528.db2.gz HWCOMYJNKKDJOK-DFBJGRDBSA-N 0 0 437.624 6.177 1 30 IKEFRN CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000095580939 563187495 /nfs/dbraw/zinc/18/74/95/563187495.db2.gz AVPFRTGZQWTMQX-UHFFFAOYSA-N 0 0 434.621 5.833 1 30 IKEFRN CCO[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C ZINC000095589760 563189703 /nfs/dbraw/zinc/18/97/03/563189703.db2.gz HEAAUDFSVSNHTF-JODQAKCKSA-N 0 0 436.592 5.701 1 30 IKEFRN C=CC(=O)N1C/C(=C\c2cccc3ccccc23)C(=O)/C(=C/c2cccc3ccccc23)C1 ZINC000095590965 563190205 /nfs/dbraw/zinc/19/02/05/563190205.db2.gz MTRUEVQGINMHEH-RPCRKUJJSA-N 0 0 429.519 6.057 1 30 IKEFRN COc1nc(-c2ccc(C)cc2)cc(-c2c(-c3ccc(F)cc3)nc3c(C)cccn32)c1C#N ZINC000095591542 563190267 /nfs/dbraw/zinc/19/02/67/563190267.db2.gz LIVXPYMYNZSXFS-UHFFFAOYSA-N 0 0 448.501 6.367 1 30 IKEFRN COc1ccc(-c2nc(SCc3ccccc3)nc(NCc3cccs3)c2C#N)cc1 ZINC000095591925 563190457 /nfs/dbraw/zinc/19/04/57/563190457.db2.gz OSGOCHKKEUZSRA-UHFFFAOYSA-N 0 0 444.585 5.990 1 30 IKEFRN O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000095594111 563190978 /nfs/dbraw/zinc/19/09/78/563190978.db2.gz FPALVCAAIXZECY-SDNWHVSQSA-N 0 0 433.460 5.556 1 30 IKEFRN CC(C)(C)c1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1 ZINC000095595332 563191302 /nfs/dbraw/zinc/19/13/02/563191302.db2.gz AJNHJMAPMQYZQB-SAPNQHFASA-N 0 0 444.571 6.946 1 30 IKEFRN CCCCCCCCN(N=O)c1cccc(N(CCCCCCCC)N=O)c1[N+](=O)[O-] ZINC000095604391 563193728 /nfs/dbraw/zinc/19/37/28/563193728.db2.gz MHEHMBHWMKKXKK-UHFFFAOYSA-N 0 0 435.569 7.291 1 30 IKEFRN CC(C)c1ccc([C@H]2Cc3c(c(-c4ccc(Cl)cc4)c(C#N)c(N)c3C#N)S2)cc1 ZINC000095604476 563193739 /nfs/dbraw/zinc/19/37/39/563193739.db2.gz XQIZFIUKNZRONT-JOCHJYFZSA-N 0 0 429.976 6.845 1 30 IKEFRN Cc1ccc(/N=C/c2c(-c3ccccc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 ZINC000096929941 563198676 /nfs/dbraw/zinc/19/86/76/563198676.db2.gz GZPWPLVIFHEXBM-VULFUBBASA-N 0 0 438.512 5.913 1 30 IKEFRN Cc1nn(C)c(Cl)c1/C=C/C(=O)/C=C/c1ccc(Oc2ncnc3ccccc32)cc1 ZINC000096932594 563198889 /nfs/dbraw/zinc/19/88/89/563198889.db2.gz ZMKAACQCOFLSFI-APBFJCRLSA-N 0 0 430.895 5.413 1 30 IKEFRN N#Cc1c(/N=C/c2ccccc2)nc(-c2nc3ccccc3[nH]2)cc1-c1ccccc1Cl ZINC000096933858 563199128 /nfs/dbraw/zinc/19/91/28/563199128.db2.gz QTXNHSWYBXYIRT-MUFRIFMGSA-N 0 0 433.902 6.568 1 30 IKEFRN COc1cccc(/C=C/C(=O)c2cc3cc(OCc4ccccc4)ccc3oc2=O)c1OC ZINC000096937774 563199645 /nfs/dbraw/zinc/19/96/45/563199645.db2.gz UILHIPFKOXYHRZ-ACCUITESSA-N 0 0 442.467 5.285 1 30 IKEFRN CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN=C(Nc1ccc(Cl)cc1)S2 ZINC000096938464 563199794 /nfs/dbraw/zinc/19/97/94/563199794.db2.gz WIKHRIPKMVJKHB-GCJKJVERSA-N 0 0 445.972 5.287 1 30 IKEFRN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 ZINC000098082508 563200556 /nfs/dbraw/zinc/20/05/56/563200556.db2.gz IFLWPCODMMQGRS-VGOFMYFVSA-N 0 0 447.947 5.843 1 30 IKEFRN C=C1CC[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 ZINC000014720220 571721589 /nfs/dbraw/zinc/72/15/89/571721589.db2.gz XWMMEBCFHUKHEX-IWWNDZEZSA-N 0 0 426.729 8.025 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO ZINC000032840967 571746294 /nfs/dbraw/zinc/74/62/94/571746294.db2.gz KIWLCEXSSGNBJU-SANMLTNESA-N 0 0 442.725 7.485 1 30 endogenous,in-man IKEFRN CCCCCCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590058 571785713 /nfs/dbraw/zinc/78/57/13/571785713.db2.gz ARMIMRSBKXMKOF-KWQVGVJHSA-O 0 0 442.661 5.435 1 30 endogenous,in-man IKEFRN CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O ZINC000085999406 571793432 /nfs/dbraw/zinc/79/34/32/571793432.db2.gz XEXGHDCZBILZDD-PFPZSTESSA-N 0 0 432.689 7.371 1 30 endogenous,in-man IKEFRN CC[C@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936803 571844703 /nfs/dbraw/zinc/84/47/03/571844703.db2.gz UKMCCFHULJHJNS-IPEVDTIJSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937319 571848452 /nfs/dbraw/zinc/84/84/52/571848452.db2.gz FFKIQLXJMQUBQZ-PVMWVLTOSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN C=C1[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC ZINC000015107241 574413746 /nfs/dbraw/zinc/41/37/46/574413746.db2.gz FBGUGCFBJJKKCK-ZMEQYTILSA-N 0 0 428.569 5.126 1 30 endogenous,in-man IKEFRN CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 ZINC000040165481 574414653 /nfs/dbraw/zinc/41/46/53/574414653.db2.gz GFGANDKVOKQAGH-LNZSJIOHSA-N 0 0 426.685 7.268 1 30 endogenous,in-man IKEFRN CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 ZINC000040165486 574414667 /nfs/dbraw/zinc/41/46/67/574414667.db2.gz WWTBBRMTEFBUND-LNZSJIOHSA-N 0 0 428.701 7.348 1 30 endogenous,in-man IKEFRN CC1(C)CC[C@]2(C=O)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 ZINC000085913192 574416875 /nfs/dbraw/zinc/41/68/75/574416875.db2.gz IFVLEXPVJXHCAY-WLXMVGNFSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027203043 252327726 /nfs/dbraw/zinc/32/77/26/252327726.db2.gz AIIXYCDTEGICEE-XHLJSRCLSA-N 0 0 439.603 5.204 1 30 IKEFRN C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]12C ZINC000085531212 291394617 /nfs/dbraw/zinc/39/46/17/291394617.db2.gz GESZMTVZGWZBPW-IGPPKTTPSA-N 0 0 442.728 7.306 1 30 biogenic,in-vitro IKEFRN C=C1CCCC(C)(C)[C@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c1=O ZINC000014825117 291394620 /nfs/dbraw/zinc/39/46/20/291394620.db2.gz ROCKAKPPZWGROR-KRWDZBQOSA-N 0 0 436.504 5.510 1 30 biogenic,in-vitro IKEFRN C=C(CC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3CC[C@H]4[C@]5(C[C@@]35C[C@@]12C)CC[C@H](O)C4(C)C)C(C)C ZINC000095486181 291394629 /nfs/dbraw/zinc/39/46/29/291394629.db2.gz MOKNPKQLTXZSJP-AVUXYQANSA-N 0 0 440.756 8.415 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@@](C)(c2cc3cc(OC)c(OC)cc3o2)c2c3cc(OC)c(OC)cc3oc21 ZINC000038210368 291394761 /nfs/dbraw/zinc/39/47/61/291394761.db2.gz UYFWZQOVYGPJFE-SANMLTNESA-N 0 0 434.488 6.326 1 30 biogenic,in-vitro IKEFRN C=C1C[C@@]2(CC[C@H](CC[C@@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)C[C@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23 ZINC000085547127 291395004 /nfs/dbraw/zinc/39/50/04/291395004.db2.gz FFTFRBSBJGEXBP-TUCDWQSWSA-N 0 0 442.684 6.169 1 30 biogenic,in-vitro IKEFRN C=C[C@@]1(C)CC[C@H]2[C@@](C)(C[C@H](OC(=O)CC(=O)OCCCC)[C@H]3C(C)(C)CCC[C@]23C)O1 ZINC000040936024 291395275 /nfs/dbraw/zinc/39/52/75/291395275.db2.gz FLQJTWRILTVLCE-ZSTIODBZSA-N 0 0 448.644 5.998 1 30 biogenic,in-vitro IKEFRN C=C1[C@@H]2[C@@H](OC)[C@@]3(C(=O)CCc4cccc(-c5cccc(O)c5)c4)[C@H](CCC[C@@]13C)[C@@H]2CO ZINC000085546372 291395290 /nfs/dbraw/zinc/39/52/90/291395290.db2.gz RPBDTELVTDNUHM-VDSAXQHCSA-N 0 0 446.587 5.177 1 30 biogenic,in-vitro IKEFRN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]2C1 ZINC000059837215 291398441 /nfs/dbraw/zinc/39/84/41/291398441.db2.gz UKAIYBGRLWQHDQ-VEAZXVKRSA-N 0 0 440.712 7.348 1 30 biogenic,in-vitro IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@H](C)[C@H](O)[C@@H](O)[C@]3(C)CC[C@]12C ZINC000084153941 291399993 /nfs/dbraw/zinc/39/99/93/291399993.db2.gz QFOURIXAMIJRTI-KAGCPUOFSA-N 0 0 438.608 5.185 1 30 biogenic,in-vitro IKEFRN C[C@@]1(O)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000095912017 291409555 /nfs/dbraw/zinc/40/95/55/291409555.db2.gz SNSBSDCLSSZWOF-HHWGKWOWSA-N 0 0 442.684 6.073 1 30 biogenic,in-vitro IKEFRN C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C ZINC000256427890 574422388 /nfs/dbraw/zinc/42/23/88/574422388.db2.gz KPJORADNAXEBEZ-KEOUICPOSA-N 0 0 426.729 8.479 1 30 endogenous,in-man IKEFRN C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C ZINC000256427880 574422390 /nfs/dbraw/zinc/42/23/90/574422390.db2.gz KPJORADNAXEBEZ-HTMSFRGGSA-N 0 0 426.729 8.479 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCCC=C1C(=O)C(=O)CC(OC)C1=O ZINC000095912370 560057282 /nfs/dbraw/zinc/05/72/82/560057282.db2.gz UKZGKCBDUXZRAW-UHFFFAOYSA-N 0 0 434.661 7.912 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCCCCCCCCC=C1C(=O)C(=O)CC(OC)C1=O ZINC000095912371 560057286 /nfs/dbraw/zinc/05/72/86/560057286.db2.gz DSAUDXYPTFRGAG-UHFFFAOYSA-N 0 0 448.688 8.303 1 30 biogenic,in-vitro IKEFRN C[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCc1ccccc1 ZINC000085630090 560068242 /nfs/dbraw/zinc/06/82/42/560068242.db2.gz WVDDKWWZSZONMU-ZCHVWDMZSA-N 0 0 434.620 7.211 1 30 biogenic,in-vitro IKEFRN C[C@H](C=O)CCCCCC[C@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1 ZINC000085510329 560073964 /nfs/dbraw/zinc/07/39/64/560073964.db2.gz QGOVYTINXNFUSS-IAALSDLFSA-N 0 0 449.615 6.507 1 30 biogenic,in-vitro IKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000005758846 560202922 /nfs/dbraw/zinc/20/29/22/560202922.db2.gz MKMLAQLNFVFNRK-PUXRVUTHSA-N 0 0 442.728 7.738 1 30 in-vitro IKEFRN CC1(C)CC[C@]2(C=O)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 ZINC000014510299 571711927 /nfs/dbraw/zinc/71/19/27/571711927.db2.gz IFVLEXPVJXHCAY-IOZQNYMESA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN C=CC[C@@]1(C#N)C(=S)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Br)cc1 ZINC000001227879 562920986 /nfs/dbraw/zinc/92/09/86/562920986.db2.gz RPRSTKMYIGGFAN-NQIIRXRSSA-N 0 0 429.383 6.033 1 30 IKEFRN C=CC[C@@]1(C#N)C(=S)N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Br)cc1 ZINC000001227881 562920994 /nfs/dbraw/zinc/92/09/94/562920994.db2.gz RPRSTKMYIGGFAN-RXVVDRJESA-N 0 0 429.383 6.033 1 30 IKEFRN Cc1ccc(OC[C@@H]2O[C@H](C#N)[C@H](Oc3ccc(C)cc3)[C@H]2Oc2ccc(C)cc2)cc1 ZINC000001650721 562923858 /nfs/dbraw/zinc/92/38/58/562923858.db2.gz UCMVEHZZLCIDFM-WKAQUBQDSA-N 0 0 429.516 5.177 1 30 IKEFRN CCCCSC(=O)[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]1CC#N ZINC000004887554 562943609 /nfs/dbraw/zinc/94/36/09/562943609.db2.gz JFFSTLYNUSZJBJ-JMTDQOONSA-N 0 0 431.642 6.061 1 30 IKEFRN CCNC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000005887401 562945280 /nfs/dbraw/zinc/94/52/80/562945280.db2.gz SNAZURKPPNBWIB-LKJMBJTMSA-N 0 0 445.604 5.166 1 30 IKEFRN C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000006491733 562946857 /nfs/dbraw/zinc/94/68/57/562946857.db2.gz HVNFHQIJHBQZCB-FDIVVELCSA-N 0 0 440.712 7.588 1 30 IKEFRN C=C(C)C[C@]1(c2ccccc2)Oc2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21 ZINC000008019840 562948949 /nfs/dbraw/zinc/94/89/49/562948949.db2.gz OTBLYZIAZMUPCC-RUZDIDTESA-N 0 0 433.338 7.206 1 30 IKEFRN C=CCOC(=O)C1=C[C@H](c2csc3ccccc32)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000012482657 562982491 /nfs/dbraw/zinc/98/24/91/562982491.db2.gz DZGFGFPYPBPWGW-YADARESESA-N 0 0 436.529 5.054 3 30 IKEFRN C=CCOc1cc([C@@H](C)CCCc2ccc(F)cc2)cc2c1-c1cnccc1C(C)(C)O2 ZINC000013212860 562985599 /nfs/dbraw/zinc/98/55/99/562985599.db2.gz JGNOLEMBWWKEDT-IBGZPJMESA-N 0 0 431.551 7.206 1 30 IKEFRN N#CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000013448499 562987075 /nfs/dbraw/zinc/98/70/75/562987075.db2.gz IHXSZMNDPPUPIX-UHFFFAOYSA-N 0 0 433.599 8.138 1 30 IKEFRN CCCOc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc32)c(Cl)cc1Cl ZINC000013470099 562987683 /nfs/dbraw/zinc/98/76/83/562987683.db2.gz SVBIASBVODEZOL-UHFFFAOYSA-N 0 0 432.307 5.963 1 30 IKEFRN COc1cc(/C=N\OC/C=C/C=C(\C)CC[C@H](O)c2cccs2)cc(OC)c1OC ZINC000013473252 562988211 /nfs/dbraw/zinc/98/82/11/562988211.db2.gz DHZDJFQCAFAICW-KQCPSHDMSA-N 0 0 431.554 5.141 1 30 IKEFRN C[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1 ZINC000013479061 562989307 /nfs/dbraw/zinc/98/93/07/562989307.db2.gz DJIFIECNPHKMJV-HSZRJFAPSA-N 0 0 437.543 5.173 3 30 IKEFRN COc1cc(CCCN(Cc2ccccc2)C(=S)NCCc2ccccc2)ccc1O ZINC000013487691 562989440 /nfs/dbraw/zinc/98/94/40/562989440.db2.gz NLYAIBRKUHVIPY-UHFFFAOYSA-N 0 0 434.605 5.364 1 30 IKEFRN Cn1cncc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489058 562989818 /nfs/dbraw/zinc/98/98/18/562989818.db2.gz KQXDJQMJSLGBDM-UHFFFAOYSA-N 0 0 442.522 5.959 1 30 IKEFRN N#Cc1ccc(-c2ccc(OCCCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1 ZINC000013492620 562990739 /nfs/dbraw/zinc/99/07/39/562990739.db2.gz JQKWVICASNBZKT-UHFFFAOYSA-N 0 0 438.483 5.345 1 30 IKEFRN N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1 ZINC000013493022 562990787 /nfs/dbraw/zinc/99/07/87/562990787.db2.gz ALBWWALSEOWKRA-UHFFFAOYSA-N 0 0 425.511 5.320 1 30 IKEFRN C=CC[C@@H]1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493657 562990938 /nfs/dbraw/zinc/99/09/38/562990938.db2.gz VKYPRKNSJRILPH-INIZCTEOSA-N 0 0 446.772 7.092 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1/C=C/c1ccccn1)c1ccc(C#N)cc1 ZINC000013554089 562993036 /nfs/dbraw/zinc/99/30/36/562993036.db2.gz MASXKDVYFMKYRW-ZPIZUECNSA-N 0 0 431.499 5.035 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559156 562993798 /nfs/dbraw/zinc/99/37/98/562993798.db2.gz BHZQJRLCCBRETP-RUZDIDTESA-N 0 0 448.353 6.572 1 30 IKEFRN CCOc1cccc(-c2cc(C#N)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559173 562993821 /nfs/dbraw/zinc/99/38/21/562993821.db2.gz DQULASPPLJLHJJ-NDEPHWFRSA-N 0 0 448.526 5.535 1 30 IKEFRN CCOc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559174 562993836 /nfs/dbraw/zinc/99/38/36/562993836.db2.gz DQULASPPLJLHJJ-MUUNZHRXSA-N 0 0 448.526 5.535 1 30 IKEFRN CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O ZINC000013559374 562993933 /nfs/dbraw/zinc/99/39/33/562993933.db2.gz WLQMUXXKNBMVCN-FQEVSTJZSA-N 0 0 425.333 5.033 1 30 IKEFRN C=CCN(CC=C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12 ZINC000013607361 562997343 /nfs/dbraw/zinc/99/73/43/562997343.db2.gz ZEORBFDFWHOXJP-UHFFFAOYSA-N 0 0 434.754 5.705 1 30 IKEFRN COc1ccc(C#C[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000013671395 562999931 /nfs/dbraw/zinc/99/99/31/562999931.db2.gz QDFXPNDCNHDCFD-OHRBNBGZSA-N 0 0 436.636 5.427 1 30 IKEFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2C(=O)c2ccccc2C#N)c1 ZINC000013732373 563001879 /nfs/dbraw/zinc/00/18/79/563001879.db2.gz FGIBVFGYWSDJPX-UHFFFAOYSA-N 0 0 433.515 5.174 1 30 IKEFRN O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(-c2ccccc2)c1 ZINC000013734693 563002269 /nfs/dbraw/zinc/00/22/69/563002269.db2.gz IGTNXKKNTHRVBZ-UHFFFAOYSA-N 0 0 429.947 5.177 1 30 IKEFRN N#Cc1cc2cc(OCc3cccc(C4(O)CCOCC4)c3)ccc2c(-c2ccccc2)c1 ZINC000013759160 563004824 /nfs/dbraw/zinc/00/48/24/563004824.db2.gz AEZYXJBLXSOKID-UHFFFAOYSA-N 0 0 435.523 5.955 1 30 IKEFRN Cc1cc(-c2ccccc2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1 ZINC000013794625 563007137 /nfs/dbraw/zinc/00/71/37/563007137.db2.gz IZPTWDGBBSSUFN-UHFFFAOYSA-N 0 0 430.349 6.759 1 30 IKEFRN N#Cc1ccn2c(c1)c(OCc1ccc(Cl)cc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000013859712 563012390 /nfs/dbraw/zinc/01/23/90/563012390.db2.gz XRNSWQWDLZPIDX-UHFFFAOYSA-N 0 0 434.926 7.377 1 30 IKEFRN O=C(C=Cc1ccc(OCc2ccccc2)cc1)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000013887478 563013753 /nfs/dbraw/zinc/01/37/53/563013753.db2.gz RVDDWJUTQXPSOJ-USXRGHEGSA-N 0 0 443.524 5.056 1 30 IKEFRN CCCCCCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 ZINC000014141023 563014348 /nfs/dbraw/zinc/01/43/48/563014348.db2.gz LKAGNSXAKDKKSW-XZOQPEGZSA-N 0 0 432.605 5.903 1 30 IKEFRN CCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014278169 563014472 /nfs/dbraw/zinc/01/44/72/563014472.db2.gz NFBCWKGHSOJOFD-UHFFFAOYSA-N 0 0 429.689 8.532 1 30 IKEFRN CC(C)=C[C@H](O)C/C(C)=C/CCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O ZINC000014691497 563014864 /nfs/dbraw/zinc/01/48/64/563014864.db2.gz OZNBGGKJHMIWEF-SFLWHZLTSA-N 0 0 426.597 6.244 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)ccc32)c(Cl)cc1Cl ZINC000014945504 563015330 /nfs/dbraw/zinc/01/53/30/563015330.db2.gz PPMGEAINPKOHGX-UHFFFAOYSA-N 0 0 444.321 6.565 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccncc4)ccc32)c(Cl)cc1Cl ZINC000014945507 563015333 /nfs/dbraw/zinc/01/53/33/563015333.db2.gz WNESCXJEZMFUIQ-UHFFFAOYSA-N 0 0 445.309 5.960 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(CCc4ccncc4)ccc32)c(Cl)cc1Cl ZINC000014945508 563015348 /nfs/dbraw/zinc/01/53/48/563015348.db2.gz ZXEXFIOMCWZZLY-UHFFFAOYSA-N 0 0 449.341 6.346 1 30 IKEFRN N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc54)ccc32)cc1 ZINC000014955837 563015781 /nfs/dbraw/zinc/01/57/81/563015781.db2.gz GMRZSXNEOIVFAA-UHFFFAOYSA-N 0 0 438.534 6.626 1 30 IKEFRN Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccc2c1 ZINC000014957187 563015930 /nfs/dbraw/zinc/01/59/30/563015930.db2.gz NKKSIIYIDSJFSX-UHFFFAOYSA-N 0 0 430.429 6.214 1 30 IKEFRN CCCCCCCCCCCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000014970994 563016519 /nfs/dbraw/zinc/01/65/19/563016519.db2.gz MQGTUCCMXKRAMD-DEOSSOPVSA-N 0 0 426.553 6.583 1 30 in-vivo IKEFRN CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1 ZINC000014969966 563016550 /nfs/dbraw/zinc/01/65/50/563016550.db2.gz JITODBYUQIXPEO-NRFANRHFSA-N 0 0 428.598 5.676 1 30 IKEFRN Cn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)cn1 ZINC000014977392 563017194 /nfs/dbraw/zinc/01/71/94/563017194.db2.gz OPCNGSLVLNSINJ-UHFFFAOYSA-N 0 0 441.297 5.642 1 30 IKEFRN N#Cc1cccc([C@H]2ON=C(c3ccc([N+](=O)[O-])cc3)N2C23CC4CC(CC(C4)C2)C3)c1 ZINC000017258144 563021906 /nfs/dbraw/zinc/02/19/06/563021906.db2.gz OYWCELLDCGQESS-PSEWHUDHSA-N 0 0 428.492 5.128 1 30 IKEFRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000017457205 563021968 /nfs/dbraw/zinc/02/19/68/563021968.db2.gz NEQLEJMXGSDOED-AWZMUKDTSA-N 0 0 429.563 5.201 1 30 IKEFRN CC(=O)c1ccc(OCCCOc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 ZINC000026264548 563030252 /nfs/dbraw/zinc/03/02/52/563030252.db2.gz LPYKQARSBAEUDT-QLKAYGNNSA-N 0 0 444.483 5.362 1 30 IKEFRN CCOP(=O)(CCC#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1)OCC ZINC000026578876 563034000 /nfs/dbraw/zinc/03/40/00/563034000.db2.gz NPTPNUWKWMYFLS-UHFFFAOYSA-N 0 0 440.611 6.835 1 30 IKEFRN CN(C)/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc21 ZINC000026573510 563033444 /nfs/dbraw/zinc/03/34/44/563033444.db2.gz VZTWYAFKHYFVBJ-LJVLJBDNSA-N 0 0 426.539 5.723 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C ZINC000026574535 563033527 /nfs/dbraw/zinc/03/35/27/563033527.db2.gz OZBVWSJPTAXJQA-FFUVQHCRSA-N 0 0 426.729 9.816 1 30 IKEFRN CC(C)=CCC[C@]1(C)O[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000026574921 563033528 /nfs/dbraw/zinc/03/35/28/563033528.db2.gz IEIJIJFCWKQCEX-DFMBREGCSA-N 0 0 442.728 9.027 1 30 IKEFRN C=C1N=C(c2ccccc2)C(C(=O)SCC)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576666 563033755 /nfs/dbraw/zinc/03/37/55/563033755.db2.gz LTYFMANTRJNYFG-MUTZGBHFSA-N 0 0 431.557 5.626 1 30 IKEFRN CCCOc1ccc2c(c1)C(=NCCc1ccc(F)cc1)NC2=NCCc1ccc(F)cc1 ZINC000026675171 563035424 /nfs/dbraw/zinc/03/54/24/563035424.db2.gz XIIOCBXTCCGZHB-UHFFFAOYSA-N 0 0 447.529 5.335 1 30 IKEFRN N#Cc1c(C#N)c(Sc2ccc3ccccc3c2)[nH]c1Sc1ccc2ccccc2c1 ZINC000026729210 563035954 /nfs/dbraw/zinc/03/59/54/563035954.db2.gz RKZVAHQAAAMDRN-UHFFFAOYSA-N 0 0 433.561 7.367 1 30 IKEFRN O=c1[nH]cccc1[C@](C#CC1CC1)(Oc1cccc(Oc2ccccc2)c1)C(F)(F)F ZINC000026844565 563037595 /nfs/dbraw/zinc/03/75/95/563037595.db2.gz LPELBZMILOQNRX-QHCPKHFHSA-N 0 0 425.406 5.417 1 30 IKEFRN 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426.482 6.770 1 30 IKEFRN CC(C)C[C@@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043070473 563118054 /nfs/dbraw/zinc/11/80/54/563118054.db2.gz DAZGBWZWTXJDJO-FQEVSTJZSA-N 0 0 429.355 5.183 1 30 IKEFRN CC1=C(/C=C/C(=O)/C(=C\c2ccc(O)cc2)C(=O)/C=C/c2ccc(O)cc2)C(C)(C)CCC1 ZINC000043076001 563118342 /nfs/dbraw/zinc/11/83/42/563118342.db2.gz SVWJHXRUQAWJFH-HXLPIDAASA-N 0 0 442.555 6.416 1 30 IKEFRN CCCCCCCC(=O)O[C@@H]1CC[C@H](/C=C/CCO)C[C@H]1OC(=O)CCCCCCC ZINC000043100390 563118585 /nfs/dbraw/zinc/11/85/85/563118585.db2.gz OCMVHHORQREAIF-BYHNHANNSA-N 0 0 438.649 6.270 1 30 IKEFRN O=C1c2ccccc2C(=O)C(N(c2ccccc2)c2ccccc2)=C1Sc1ccccc1 ZINC000043122499 563118991 /nfs/dbraw/zinc/11/89/91/563118991.db2.gz FTZXPDQIGSJMCU-UHFFFAOYSA-N 0 0 433.532 6.908 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000043178672 563119242 /nfs/dbraw/zinc/11/92/42/563119242.db2.gz FDZAMDPZVPYPHD-UHFFFAOYSA-O 0 0 448.649 7.232 1 30 IKEFRN CCCCCCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 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0 0 444.678 5.992 1 30 IKEFRN CCCCCCCCCCCCCC[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O ZINC000043439817 563120406 /nfs/dbraw/zinc/12/04/06/563120406.db2.gz NOPDQVVVHKHWLB-FQEVSTJZSA-N 0 0 442.684 5.036 1 30 IKEFRN CCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000043469838 563120570 /nfs/dbraw/zinc/12/05/70/563120570.db2.gz WRBQZNHOCPTWFN-JWQCQUIFSA-N 0 0 430.541 5.711 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1 ZINC000043482102 563120653 /nfs/dbraw/zinc/12/06/53/563120653.db2.gz GPPOEZFRRPLORQ-GMAHTHKFSA-N 0 0 448.604 5.015 1 30 IKEFRN CCCCCCCCCC[C@]1(C)SC(=O)[C@](C/C=C(/C)CCC=C(C)C)(CCC)C1=O ZINC000043482168 563120676 /nfs/dbraw/zinc/12/06/76/563120676.db2.gz HHBUBCQHJLJXFF-KARTTYQLSA-N 0 0 448.757 8.988 1 30 IKEFRN CCCCCCCCCCCCNC(=O)CC[C@H](C)OC(=O)OCCCCCCCC ZINC000043523549 563120747 /nfs/dbraw/zinc/12/07/47/563120747.db2.gz UDHRCKTWALINTR-DEOSSOPVSA-N 0 0 441.697 7.706 1 30 IKEFRN CC[C@@H](C(C)C)[C@H]1O[C@@H]1[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 ZINC000043617529 563120983 /nfs/dbraw/zinc/12/09/83/563120983.db2.gz WMIMSUWFEVELJW-WCXYYVNKSA-N 0 0 444.700 5.983 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC[C@@H](O)CO)cc1 ZINC000043663822 563121120 /nfs/dbraw/zinc/12/11/20/563121120.db2.gz MRYFQLXQVFYJJE-RUZDIDTESA-N 0 0 434.665 5.663 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@@H](C)O)NC(C)=O ZINC000043706208 563121159 /nfs/dbraw/zinc/12/11/59/563121159.db2.gz HUAQRDAJXAVEAH-AOYPEHQESA-N 0 0 427.714 6.930 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CCC(C)=O)NC(C)=O ZINC000043706446 563121265 /nfs/dbraw/zinc/12/12/65/563121265.db2.gz KAQGIRPAKJLSKN-SANMLTNESA-N 0 0 425.698 7.138 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CCC(C)=O)NC(C)=O ZINC000043706445 563121269 /nfs/dbraw/zinc/12/12/69/563121269.db2.gz KAQGIRPAKJLSKN-AREMUKBSSA-N 0 0 425.698 7.138 1 30 IKEFRN CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000043815678 563121327 /nfs/dbraw/zinc/12/13/27/563121327.db2.gz ZEJVJQHSHBACMW-OAQYLSRUSA-N 0 0 445.516 5.314 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N)cc2)N1 ZINC000044086902 563121593 /nfs/dbraw/zinc/12/15/93/563121593.db2.gz ODHBIEPBRQDYCB-AHWVRZQESA-N 0 0 447.733 6.570 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC1C(=O)C(=O)O[C@H]1[C@@H](O)CO ZINC000044117298 563121654 /nfs/dbraw/zinc/12/16/54/563121654.db2.gz OZXPGWNBRLSTAI-UNMCSNQZSA-N 0 0 428.610 5.313 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N)cc2)N1 ZINC000044086898 563121663 /nfs/dbraw/zinc/12/16/63/563121663.db2.gz ODHBIEPBRQDYCB-AZGAKELHSA-N 0 0 447.733 6.570 1 30 IKEFRN CCCCCCCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O ZINC000044201648 563121736 /nfs/dbraw/zinc/12/17/36/563121736.db2.gz ZDBREUJGJZSGEB-NLRVBDNBSA-N 0 0 429.557 5.910 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C)C(C)(C)[C@@H]1CC3)C(C)C ZINC000044221305 563121752 /nfs/dbraw/zinc/12/17/52/563121752.db2.gz KBHVSNYZPRMDBJ-WMBHWPLJSA-N 0 0 438.784 10.000 1 30 IKEFRN CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@]3(C=CC(=O)C[C@@H]3O)O2)O1 ZINC000044265654 563121792 /nfs/dbraw/zinc/12/17/92/563121792.db2.gz UBFNRKJKPNNCHD-JMTTVTNBSA-N 0 0 436.633 5.363 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCC[C@H](CNCC(=O)OCC)NC(=O)OC(C)(C)C ZINC000044265409 563121839 /nfs/dbraw/zinc/12/18/39/563121839.db2.gz KSYTXIPCXZXMFZ-JOCHJYFZSA-N 0 0 442.685 6.124 1 30 IKEFRN CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O ZINC000044359852 563121881 /nfs/dbraw/zinc/12/18/81/563121881.db2.gz ANPULBVRORHAGO-ZLNRFVROSA-N 0 0 439.637 5.467 1 30 IKEFRN C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2C=C[C@@]2(OO)C[C@@H](O)CC[C@]12C ZINC000044431193 563122232 /nfs/dbraw/zinc/12/22/32/563122232.db2.gz GSJUMURAEHWIIJ-PGLHZSAVSA-N 0 0 430.673 7.023 1 30 IKEFRN C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@H](C)CCc3ccc(F)cc3)cc1OC2(C)C ZINC000045167308 563122302 /nfs/dbraw/zinc/12/23/02/563122302.db2.gz HJPXNGOZYDYWTF-WOJBJXKFSA-N 0 0 447.594 6.167 1 30 IKEFRN C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@@H](C)CCc3ccc(F)cc3)cc1OC2(C)C ZINC000045167306 563122349 /nfs/dbraw/zinc/12/23/49/563122349.db2.gz HJPXNGOZYDYWTF-VQTJNVASSA-N 0 0 447.594 6.167 1 30 IKEFRN C#CCCC(=O)Nc1cccc(-c2cccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2)c1 ZINC000045168117 563122587 /nfs/dbraw/zinc/12/25/87/563122587.db2.gz KEFWGLZDSAMGMV-UHFFFAOYSA-N 0 0 433.433 6.268 1 30 IKEFRN CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)C1c1nc2cc(C#N)ccc2n1C ZINC000045252891 563126738 /nfs/dbraw/zinc/12/67/38/563126738.db2.gz VUQWTXMZRMXJML-OAQYLSRUSA-N 0 0 435.318 5.394 1 30 IKEFRN COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccc(NC(C)=O)c3)c2)c1 ZINC000045254111 563127041 /nfs/dbraw/zinc/12/70/41/563127041.db2.gz VKXUCLBBTMQIEH-UHFFFAOYSA-N 0 0 437.503 5.078 1 30 IKEFRN C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(OC)cc3)no2)c(Cl)c1Cl ZINC000045257886 563127488 /nfs/dbraw/zinc/12/74/88/563127488.db2.gz IEDQOGDNEYFLPJ-UHFFFAOYSA-N 0 0 433.291 5.780 1 30 IKEFRN COc1ccc(Nc2ncnc3ccc(NC(=S)Nc4cccc(C#N)c4)cc32)cc1 ZINC000045259439 563127559 /nfs/dbraw/zinc/12/75/59/563127559.db2.gz OXOIEYYYWGFLES-UHFFFAOYSA-N 0 0 426.505 5.063 1 30 IKEFRN N#Cc1cccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)c1 ZINC000045259146 563127563 /nfs/dbraw/zinc/12/75/63/563127563.db2.gz JJTRABNAXJCKML-UHFFFAOYSA-N 0 0 430.924 5.707 1 30 IKEFRN COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(NC(C)=O)c4)c3)cnn2CC#N)c1 ZINC000045285103 563128166 /nfs/dbraw/zinc/12/81/66/563128166.db2.gz PJGJFWGLUZXQFO-UHFFFAOYSA-N 0 0 437.503 5.078 1 30 IKEFRN COc1cccc(Nc2ncnc3ccc(NC(=S)Nc4cccc(C#N)c4)cc32)c1 ZINC000045299501 563128965 /nfs/dbraw/zinc/12/89/65/563128965.db2.gz IHXDORNZHRHSCI-UHFFFAOYSA-N 0 0 426.505 5.063 1 30 IKEFRN COc1cc(C)cc(-c2c(-c3ccnc(-c4ccccc4NC(C)=O)c3)cnn2CC#N)c1 ZINC000045299476 563128978 /nfs/dbraw/zinc/12/89/78/563128978.db2.gz ZSMMAEHXFUKBBV-UHFFFAOYSA-N 0 0 437.503 5.078 1 30 IKEFRN CC1(C)CC(=O)C2=C(C1)N=C1NN=C(c3ccc(Cl)cc3)N1[C@H]2c1ccc(Cl)cc1 ZINC000045300328 563129141 /nfs/dbraw/zinc/12/91/41/563129141.db2.gz SRSFGPZBSGXSOO-FQEVSTJZSA-N 0 0 439.346 5.314 1 30 IKEFRN N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)c1 ZINC000045302281 563129368 /nfs/dbraw/zinc/12/93/68/563129368.db2.gz ULXZCQCIODUNQT-UHFFFAOYSA-N 0 0 447.473 6.552 1 30 IKEFRN CC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 ZINC000045302261 563129415 /nfs/dbraw/zinc/12/94/15/563129415.db2.gz ULFITACOKYGGBV-UHFFFAOYSA-N 0 0 427.917 5.576 1 30 IKEFRN C=CCNC(=O)c1ccc2c(c1)N=C(C[C@@H](C)c1ccccc1)N(CC1CCCCC1)C2 ZINC000045302872 563129704 /nfs/dbraw/zinc/12/97/04/563129704.db2.gz GMSJJGJDEACWJB-OAQYLSRUSA-N 0 0 429.608 6.222 1 30 IKEFRN Oc1ccc(Br)cc1CN=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000045319786 563130102 /nfs/dbraw/zinc/13/01/02/563130102.db2.gz XNQDZSZLXRFJKH-IFRROFPPSA-N 0 0 443.153 6.031 1 30 IKEFRN CC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=N[C@H]2c1ccc(F)cc1Cl ZINC000045350953 563132254 /nfs/dbraw/zinc/13/22/54/563132254.db2.gz DTRWKQUZPSTAPN-FQEVSTJZSA-N 0 0 436.836 5.631 1 30 IKEFRN CCCS[C@H](CC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000045354816 563132513 /nfs/dbraw/zinc/13/25/13/563132513.db2.gz VLJWKGIEZYKJSS-VFUOJUBFSA-N 0 0 430.566 5.578 1 30 IKEFRN C=C1C[C@H]2C[C@@H](C1)/C(=C\c1ccc(OC)c(OC)c1)C(=O)/C2=C/c1ccc(OC)c(OC)c1 ZINC000045357508 563132724 /nfs/dbraw/zinc/13/27/24/563132724.db2.gz RPISMJRNFDVCGC-OGVGHEIDSA-N 0 0 446.543 5.743 1 30 IKEFRN C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)cc1 ZINC000045367086 563133137 /nfs/dbraw/zinc/13/31/37/563133137.db2.gz ROSVWAJNKLKXAZ-UHFFFAOYSA-N 0 0 438.527 5.256 1 30 IKEFRN COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1F ZINC000045384318 563133705 /nfs/dbraw/zinc/13/37/05/563133705.db2.gz DDPAWOCLCBBTPS-UDWIEESQSA-N 0 0 436.479 5.592 1 30 IKEFRN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cc(-c2ccccc2)cs1 ZINC000045387150 563133930 /nfs/dbraw/zinc/13/39/30/563133930.db2.gz CYRRBQKCXWDLQE-UHFFFAOYSA-N 0 0 435.545 5.108 1 30 IKEFRN COc1ccc(OC)c(/C=C/C(=O)c2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)c1 ZINC000045496084 563134421 /nfs/dbraw/zinc/13/44/21/563134421.db2.gz JJXBNJWTVBSLSF-VZUCSPMQSA-N 0 0 444.918 6.545 1 30 IKEFRN COc1cc(/C(=N\OC(=O)OC(C)(C)C)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000045497240 563134546 /nfs/dbraw/zinc/13/45/46/563134546.db2.gz UEFOLCWLQLXJLK-ROMGYVFFSA-N 0 0 437.492 5.570 1 30 IKEFRN c1ccc([C@@H]2CSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1 ZINC000049031436 563135766 /nfs/dbraw/zinc/13/57/66/563135766.db2.gz MXPGUMXPYQQMOV-NRFANRHFSA-N 0 0 430.602 6.016 1 30 IKEFRN CCOc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccccc2)c1C#N ZINC000049037731 563136569 /nfs/dbraw/zinc/13/65/69/563136569.db2.gz MDVMGASRLRTTAO-UHFFFAOYSA-N 0 0 449.019 7.764 1 30 IKEFRN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCOCC2)c1 ZINC000049054824 563137115 /nfs/dbraw/zinc/13/71/15/563137115.db2.gz FPSGCBWWRUZTIV-AATRIKPKSA-N 0 0 449.558 5.489 1 30 IKEFRN C[P@@](=O)(Oc1ccccc1)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1 ZINC000049067938 563137435 /nfs/dbraw/zinc/13/74/35/563137435.db2.gz FFMQKRQWPKFBHX-NTDWGQRMSA-N 0 0 441.514 6.063 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)N2CCCCCC2)cc1 ZINC000049589182 563138942 /nfs/dbraw/zinc/13/89/42/563138942.db2.gz MGPBOYWHJWROPR-UHFFFAOYSA-N 0 0 442.732 8.596 1 30 IKEFRN CCCCCCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 ZINC000049761857 563139232 /nfs/dbraw/zinc/13/92/32/563139232.db2.gz WOFCSDDMWYVYFX-HSZRJFAPSA-N 0 0 430.633 5.366 1 30 IKEFRN CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 ZINC000049766659 563139349 /nfs/dbraw/zinc/13/93/49/563139349.db2.gz MALCFRIGLCRDKG-UHFFFAOYSA-N 0 0 437.367 6.695 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000049802218 563139951 /nfs/dbraw/zinc/13/99/51/563139951.db2.gz CAINANTZOVVNLF-KTKRTIGZSA-N 0 0 434.480 8.426 1 30 in-vivo IKEFRN COc1ccccc1-c1cc(-c2cccc(N)c2)c(C#N)c(NC(=O)c2cccs2)n1 ZINC000049802443 563139965 /nfs/dbraw/zinc/13/99/65/563139965.db2.gz IDBQURIQMRYVCR-UHFFFAOYSA-N 0 0 426.501 5.192 1 30 IKEFRN C[C@H](CCCCC(=O)N(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049807950 563140243 /nfs/dbraw/zinc/14/02/43/563140243.db2.gz QFDPBMPFECRBTF-HSCCXWHYSA-N 0 0 433.633 5.005 1 30 IKEFRN C=C(C)[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)(CO)[C@@H]5CC[C@]43C)[C@H]12 ZINC000049872147 563140497 /nfs/dbraw/zinc/14/04/97/563140497.db2.gz RFCPTXGFYWKJJB-PAVXNAHZSA-N 0 0 442.728 6.997 1 30 IKEFRN CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)OCc1ccccc1 ZINC000049877661 563140527 /nfs/dbraw/zinc/14/05/27/563140527.db2.gz OSVXINUZFYCHKO-UHFFFAOYSA-N 0 0 445.644 6.287 1 30 IKEFRN CCCCCCCCCCCCCCCCOc1cc(NC(C)=O)c(N)cc1C(=O)OC ZINC000049881632 563140588 /nfs/dbraw/zinc/14/05/88/563140588.db2.gz WKRHDXKMWLDQPF-UHFFFAOYSA-N 0 0 448.648 6.874 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1ccco1)c1nc([C@@H](O)CCC)co1 ZINC000049881420 563140648 /nfs/dbraw/zinc/14/06/48/563140648.db2.gz GIICRZUNUKTLDB-DHLKQENFSA-N 0 0 447.616 7.435 1 30 IKEFRN COc1cc2cc(C#N)ccc2c(Cl)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 ZINC000053229423 563141249 /nfs/dbraw/zinc/14/12/49/563141249.db2.gz KSOSOWZWKGGECQ-UHFFFAOYSA-N 0 0 427.851 5.571 1 30 IKEFRN Cc1cc(Br)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 ZINC000053224528 563141280 /nfs/dbraw/zinc/14/12/80/563141280.db2.gz QGHJXKQVDHBXSS-UHFFFAOYSA-N 0 0 438.281 6.382 1 30 IKEFRN O=[N+]([O-])c1ccc(/N=C2\c3ccoc3/C(=N\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000053313544 563142059 /nfs/dbraw/zinc/14/20/59/563142059.db2.gz DWMGDWQEYRXSCQ-ZPCCLUSSSA-N 0 0 438.399 5.748 1 30 IKEFRN CCCCCCCCC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000058506774 563143770 /nfs/dbraw/zinc/14/37/70/563143770.db2.gz DCMASEXZHXJMLA-QFIPXVFZSA-N 0 0 446.513 6.352 1 30 IKEFRN C[C@@]12CC[C@@H]3[C@H](C(CCc4ccc([N+](=O)[O-])cc4)=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O ZINC000058507512 563143782 /nfs/dbraw/zinc/14/37/82/563143782.db2.gz ZPVDGPIFJNHZML-ZNZBEBECSA-N 0 0 433.548 5.775 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CCO)CCCC)C[C@H]1O ZINC000058568499 563144568 /nfs/dbraw/zinc/14/45/68/563144568.db2.gz YCUJKCRUXHIWHW-AGPXJEMRSA-N 0 0 430.673 5.952 1 30 IKEFRN C=CCn1c(C)c(C)c2cc(C(=O)Nc3ccncc3)nc(OCc3ccc(F)cc3)c21 ZINC000058584067 563145354 /nfs/dbraw/zinc/14/53/54/563145354.db2.gz XGDCNLWONATIKS-UHFFFAOYSA-N 0 0 430.483 5.205 1 30 IKEFRN COc1ccc(C(=O)O/N=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1 ZINC000058603594 563145806 /nfs/dbraw/zinc/14/58/06/563145806.db2.gz XTMIZBQSMUDDBD-LKUDQCMESA-N 0 0 426.255 5.156 1 30 IKEFRN C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C ZINC000062178914 563152057 /nfs/dbraw/zinc/15/20/57/563152057.db2.gz HDCJFWTUMAKTNA-DCJUPOQYSA-N 0 0 447.619 5.543 1 30 IKEFRN Cc1ccc(CS(=O)(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064390432 563152813 /nfs/dbraw/zinc/15/28/13/563152813.db2.gz GQCZAQDCGSKAJJ-ZVHZXABRSA-N 0 0 449.959 5.969 1 30 IKEFRN CSc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064503573 563153877 /nfs/dbraw/zinc/15/38/77/563153877.db2.gz AYLXXBKBNYZVEN-HZHRSRAPSA-N 0 0 425.018 7.528 1 30 IKEFRN O=C(/C(=C\c1ccc(O)cc1)SCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 ZINC000064510228 563153998 /nfs/dbraw/zinc/15/39/98/563153998.db2.gz VVTCQLGJVBMJCO-CIAFOILYSA-N 0 0 449.786 7.510 1 30 IKEFRN Cc1ccc(S/C(=C/c2c[nH]c3ccc(Cl)cc23)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064521338 563154343 /nfs/dbraw/zinc/15/43/43/563154343.db2.gz PBIWEIVOIPYPHL-FSJBWODESA-N 0 0 438.379 7.799 1 30 IKEFRN COc1ccc(C(=O)/C(=C\c2ccc(Br)cc2)Sc2ccc(F)cc2)cc1 ZINC000064516855 563154346 /nfs/dbraw/zinc/15/43/46/563154346.db2.gz YFDSKIKKFNHWNX-KGENOOAVSA-N 0 0 443.337 6.613 1 30 IKEFRN Cc1cc(C)cc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)c1 ZINC000064527631 563154578 /nfs/dbraw/zinc/15/45/78/563154578.db2.gz XAZDKJXUZNHSQC-OEAKJJBVSA-N 0 0 427.396 7.767 1 30 IKEFRN Cc1ccc(S/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064553923 563155898 /nfs/dbraw/zinc/15/58/98/563155898.db2.gz MLORPCZGDKMFIB-KGENOOAVSA-N 0 0 443.793 7.427 1 30 IKEFRN CCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000066073676 563157197 /nfs/dbraw/zinc/15/71/97/563157197.db2.gz RKQWYTCBNBITFM-IUXPMGMMSA-N 0 0 434.395 5.092 1 30 IKEFRN CC1C[C@@]2(C)CC(=O)[C@H](C)C[C@H]2[C@]2(C)CC[C@@]3(C)C4=CC(=O)C(=O)C(C)C4=CC(=O)C3=C12 ZINC000066100956 563158270 /nfs/dbraw/zinc/15/82/70/563158270.db2.gz LUSKWXDBHNQVEL-XHOCTDBZSA-N 0 0 434.576 5.601 1 30 IKEFRN N#Cc1ccc2oc(-c3ccc(NC(=O)CO[C@@H]4CC[C@H]5CCCC[C@@H]5C4)cc3)nc2c1 ZINC000066112529 563158991 /nfs/dbraw/zinc/15/89/91/563158991.db2.gz RNDUTQGBXOLVIB-SYYKKAFVSA-N 0 0 429.520 5.680 1 30 IKEFRN COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 ZINC000066252424 563160185 /nfs/dbraw/zinc/16/01/85/563160185.db2.gz KLXIWLMHFIHGCI-WLRTZDKTSA-N 0 0 442.471 5.234 1 30 IKEFRN O=C1/C(=C/c2c(F)cccc2C(F)(F)F)CC/C1=C\c1c(F)cccc1C(F)(F)F ZINC000066258643 563160317 /nfs/dbraw/zinc/16/03/17/563160317.db2.gz WOCGWUAYELXILT-WGDLNXRISA-N 0 0 432.310 6.832 1 30 IKEFRN N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccoc3)ccc12 ZINC000066259444 563160510 /nfs/dbraw/zinc/16/05/10/563160510.db2.gz AYKBCVLWKNGVRR-UHFFFAOYSA-N 0 0 433.265 5.458 1 30 IKEFRN C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 ZINC000072101614 563162747 /nfs/dbraw/zinc/16/27/47/563162747.db2.gz NRIPBLDMZSXCSA-VXGBXAGGSA-N 0 0 425.426 5.371 1 30 IKEFRN C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 ZINC000072101615 563162758 /nfs/dbraw/zinc/16/27/58/563162758.db2.gz NRIPBLDMZSXCSA-NWDGAFQWSA-N 0 0 425.426 5.371 1 30 IKEFRN N#CCCN(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccnc2ccccc21 ZINC000072121985 563163908 /nfs/dbraw/zinc/16/39/08/563163908.db2.gz JQAXWBQKUYICJW-SANMLTNESA-N 0 0 426.564 5.141 3 30 IKEFRN C=C[C@H](CCCCCC)[C@@H]1C[C@@H](CCCCCCCCCCC)O[P@@](=O)(OC)O1 ZINC000072142415 563164796 /nfs/dbraw/zinc/16/47/96/563164796.db2.gz OFCMGUJOQUSWEE-IDCDSMMUSA-N 0 0 430.610 8.609 1 30 IKEFRN Cc1ccc([C@@H]2C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072171961 563165008 /nfs/dbraw/zinc/16/50/08/563165008.db2.gz GYTDNAPSBMETBY-YADHBBJMSA-N 0 0 425.440 5.325 1 30 IKEFRN COc1cc(-c2cc(-c3c[nH]c4ccccc43)nc(N)c2C#N)cc(Br)c1OC ZINC000072175193 563165271 /nfs/dbraw/zinc/16/52/71/563165271.db2.gz RSHWMLMDIAENBM-UHFFFAOYSA-N 0 0 449.308 5.130 1 30 IKEFRN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(-n2ccnc2)cc1 ZINC000072178040 563166193 /nfs/dbraw/zinc/16/61/93/563166193.db2.gz GKEBXUKKTIVZKK-KGVSQERTSA-N 0 0 449.337 6.654 1 30 IKEFRN Oc1ccc(Br)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000072179500 563166567 /nfs/dbraw/zinc/16/65/67/563166567.db2.gz WISCENXSHBFXJG-LPYMAVHISA-N 0 0 426.339 5.714 1 30 IKEFRN S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000072179878 563166623 /nfs/dbraw/zinc/16/66/23/563166623.db2.gz QFCDBBQIDCMCMV-TURZUDJPSA-N 0 0 437.568 6.825 1 30 IKEFRN C[C@@H]1C[C@H](N/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC(C)(C)C1 ZINC000072183744 563167671 /nfs/dbraw/zinc/16/76/71/563167671.db2.gz NQDCYMSGJVCFLB-YPMHNXCESA-N 0 0 425.426 5.371 1 30 IKEFRN O/N=C(\N[C@H]1CCc2ccccc21)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 ZINC000072186232 563168185 /nfs/dbraw/zinc/16/81/85/563168185.db2.gz XJEJRJCNTOUEHO-QHCPKHFHSA-N 0 0 435.483 6.186 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@H]2CCc3ccccc32)c(Oc2c(F)c(F)cc(F)c2F)n1 ZINC000072186370 563168309 /nfs/dbraw/zinc/16/83/09/563168309.db2.gz GJFQUPQFUWJBOV-KRWDZBQOSA-N 0 0 431.389 5.152 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O ZINC000072317231 563168422 /nfs/dbraw/zinc/16/84/22/563168422.db2.gz GDUKBQQIBUKNKX-UBDRXLQVSA-N 0 0 430.673 5.951 1 30 IKEFRN CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4oc(C)nc4c3)C[C@@]21C ZINC000073200527 563170362 /nfs/dbraw/zinc/17/03/62/563170362.db2.gz KDVSANSBFHATHQ-DTBAVYRLSA-N 0 0 441.571 5.790 1 30 IKEFRN Cc1nc2c(ccc(Cl)c2Oc2cc(Cl)cc(C#N)c2)n1Cc1[nH]nc2ncccc12 ZINC000073220529 563170531 /nfs/dbraw/zinc/17/05/31/563170531.db2.gz DOZYEMHHUBHJLI-UHFFFAOYSA-N 0 0 449.301 5.635 1 30 IKEFRN Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Br)cc3)cc2)cc1 ZINC000073224775 563171024 /nfs/dbraw/zinc/17/10/24/563171024.db2.gz QMEIBOKWXWLREA-YDZHTSKRSA-N 0 0 444.329 5.701 1 30 IKEFRN Cc1cc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)ccc1Cl ZINC000073224699 563171069 /nfs/dbraw/zinc/17/10/69/563171069.db2.gz AWGNHBKZXKOMNV-ZMOGYAJESA-N 0 0 430.360 6.415 1 30 IKEFRN C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000073240036 563171108 /nfs/dbraw/zinc/17/11/08/563171108.db2.gz XXVWRULQCQSDSD-GQALDFPESA-N 0 0 442.728 7.306 1 30 IKEFRN CC(C)=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@]23C)C(C)(C)[C@@H]2CC[C@H]4O2)C1=O ZINC000073274673 563171606 /nfs/dbraw/zinc/17/16/06/563171606.db2.gz PYGRZYXAMLFMOS-IBMFSSKUSA-N 0 0 434.664 7.349 1 30 IKEFRN N#C[C@H](c1ccc(F)cc1)c1c(Br)cnn(Cc2cccc3ccccc32)c1=O ZINC000073280546 563171820 /nfs/dbraw/zinc/17/18/20/563171820.db2.gz NPNDKQOYQZARPY-HXUWFJFHSA-N 0 0 448.295 5.002 1 30 IKEFRN COc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)S(=O)(=O)Cc2ccccc2)cc1 ZINC000073293600 563171901 /nfs/dbraw/zinc/17/19/01/563171901.db2.gz XKEHGISMYVRMOP-PXLXIMEGSA-N 0 0 426.921 5.187 1 30 IKEFRN C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C ZINC000073295188 563172061 /nfs/dbraw/zinc/17/20/61/563172061.db2.gz VCUCLXQDBKQFAT-UHFFFAOYSA-N 0 0 431.479 6.784 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(F)cc1 ZINC000073298530 563172214 /nfs/dbraw/zinc/17/22/14/563172214.db2.gz ILSWSBAHSXKBEC-WJLKFNGGSA-N 0 0 438.583 5.559 1 30 IKEFRN C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(C)c1C ZINC000073310694 563172222 /nfs/dbraw/zinc/17/22/22/563172222.db2.gz HZAGBTLOMJUMPQ-UHFFFAOYSA-N 0 0 445.506 7.174 1 30 IKEFRN CC(C)c1ccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073313555 563172332 /nfs/dbraw/zinc/17/23/32/563172332.db2.gz XBCHHMFFTTYQSI-HSZRJFAPSA-N 0 0 427.935 5.877 1 30 IKEFRN CC(C)c1ccc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073313559 563172348 /nfs/dbraw/zinc/17/23/48/563172348.db2.gz XBCHHMFFTTYQSI-QHCPKHFHSA-N 0 0 427.935 5.877 1 30 IKEFRN N#C[C@H](c1nc2ccccc2s1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073351279 563172556 /nfs/dbraw/zinc/17/25/56/563172556.db2.gz HSDDURGFEAIWJW-SFHVURJKSA-N 0 0 442.931 5.363 1 30 IKEFRN N#C[C@H](c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073353574 563172646 /nfs/dbraw/zinc/17/26/46/563172646.db2.gz BLVLFAUCIRCENR-LJQANCHMSA-N 0 0 438.289 5.546 1 30 IKEFRN CCCCCCCSC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000073353637 563172669 /nfs/dbraw/zinc/17/26/69/563172669.db2.gz PFASJRQFQOEXMR-MUUNZHRXSA-N 0 0 448.672 7.060 1 30 IKEFRN N#C[C@@H](c1ccc(F)cc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073417827 563172771 /nfs/dbraw/zinc/17/27/71/563172771.db2.gz RAOAEGNWAOHESF-IBGZPJMESA-N 0 0 438.289 5.546 1 30 IKEFRN C/C(=N/O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 ZINC000082154617 563173518 /nfs/dbraw/zinc/17/35/18/563173518.db2.gz AMYHZSATTSRUIH-UYHLBXKLSA-N 0 0 448.906 5.452 1 30 IKEFRN C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CCN(Cc1ccccc1)C2 ZINC000082155040 563173602 /nfs/dbraw/zinc/17/36/02/563173602.db2.gz KRJNMVCVRLHURT-UHFFFAOYSA-N 0 0 427.592 5.258 1 30 IKEFRN C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H](C(C)C)[C@@H]2[C@H]1[C@@H]1CCCC1(C)C ZINC000084604942 563174241 /nfs/dbraw/zinc/17/42/41/563174241.db2.gz TUBFXKZFEGFKBF-LPIHXBRASA-N 0 0 440.668 6.915 1 30 IKEFRN C/C(=N\OC(=O)[C@@H](N)C(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084687143 563175683 /nfs/dbraw/zinc/17/56/83/563175683.db2.gz NLVSNQMXBALPDY-BNMSKYSASA-N 0 0 428.617 5.037 1 30 IKEFRN COc1cccc([C@@H]2c3c(ccc4ccccc43)OC(N)=C2C(=O)c2c[nH]c3ccccc32)c1 ZINC000084690949 563176495 /nfs/dbraw/zinc/17/64/95/563176495.db2.gz CKTBBALDHNFLOO-RUZDIDTESA-N 0 0 446.506 5.907 1 30 IKEFRN C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2C1CCCCC1 ZINC000084711482 563177388 /nfs/dbraw/zinc/17/73/88/563177388.db2.gz FSWPAYGVZRYURU-VULFUBBASA-N 0 0 425.989 5.419 1 30 IKEFRN N#Cc1ccc(Oc2ccc(CNC(=O)NCc3cccc(OC(F)(F)F)c3)cc2)cc1 ZINC000084711637 563177560 /nfs/dbraw/zinc/17/75/60/563177560.db2.gz MCYQXGZDMYRJFB-UHFFFAOYSA-N 0 0 441.409 5.249 1 30 IKEFRN C=CCn1c2ccccc2cc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2CC=C)c1=O ZINC000084712861 563177637 /nfs/dbraw/zinc/17/76/37/563177637.db2.gz JUVMSRYWTOPDKX-HHHXNRCGSA-N 0 0 437.543 5.354 1 30 IKEFRN C[C@H]1CCC=C2C(=O)C=C([C@]3(CO)CCC(=O)C4=C3C(=O)C3=CCC[C@H](C)[C@@]3(C)C4)C[C@@]21C ZINC000084727991 563178281 /nfs/dbraw/zinc/17/82/81/563178281.db2.gz VLCSIFSMIWUJKZ-CRNTUMJBSA-N 0 0 448.603 5.222 1 30 IKEFRN Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4)c3)ccc21 ZINC000084739073 563178896 /nfs/dbraw/zinc/17/88/96/563178896.db2.gz UCYGFPQTDUATIX-BMRADRMJSA-N 0 0 430.507 6.480 1 30 IKEFRN Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)ccc21 ZINC000084741431 563179098 /nfs/dbraw/zinc/17/90/98/563179098.db2.gz PZCHRFNIISVJGO-FYWRMAATSA-N 0 0 448.497 6.619 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000095564198 563183069 /nfs/dbraw/zinc/18/30/69/563183069.db2.gz ARROHAGMYMXOMB-MZGGDTHZSA-N 0 0 430.673 5.785 1 30 IKEFRN N#C[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 ZINC000095570205 563184222 /nfs/dbraw/zinc/18/42/22/563184222.db2.gz CEQJVFWGURJRCC-DSNGMDLFSA-N 0 0 441.531 5.473 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc(Cl)c2)cc1 ZINC000095572716 563184882 /nfs/dbraw/zinc/18/48/82/563184882.db2.gz JCNMHMAJPQDTNL-HSZRJFAPSA-N 0 0 435.951 5.784 1 30 IKEFRN C[C@@H](NS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc21)c1ccccc1 ZINC000095573403 563185025 /nfs/dbraw/zinc/18/50/25/563185025.db2.gz KMAJKSFQPZXKBL-WNIQNGNASA-N 0 0 430.529 5.336 1 30 IKEFRN CCC[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@H]2c1ccc(C(C)(C)C)cc1 ZINC000095575107 563185530 /nfs/dbraw/zinc/18/55/30/563185530.db2.gz HWCOMYJNKKDJOK-UQBPGWFLSA-N 0 0 437.624 6.177 1 30 IKEFRN CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@H]2c1ccc(C(C)(C)C)cc1 ZINC000095575106 563185532 /nfs/dbraw/zinc/18/55/32/563185532.db2.gz HWCOMYJNKKDJOK-KBMIEXCESA-N 0 0 437.624 6.177 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2ccc3[nH]ccc3c2)c1 ZINC000095575933 563185828 /nfs/dbraw/zinc/18/58/28/563185828.db2.gz UXNDYTBILLMXOH-RUZDIDTESA-N 0 0 440.543 5.612 1 30 IKEFRN N#Cc1c2ncc(CC(F)(F)F)n2ccc1-c1ccc(OC2CCOCC2)c(Cl)c1 ZINC000095577706 563186494 /nfs/dbraw/zinc/18/64/94/563186494.db2.gz IARRIGHPRAPTFS-UHFFFAOYSA-N 0 0 435.833 5.189 1 30 IKEFRN CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000095582759 563187996 /nfs/dbraw/zinc/18/79/96/563187996.db2.gz BAHASMDTWYTHCO-UHFFFAOYSA-N 0 0 430.658 6.003 1 30 IKEFRN CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000095583948 563188511 /nfs/dbraw/zinc/18/85/11/563188511.db2.gz RADSFIULKQVXHY-UHFFFAOYSA-N 0 0 446.657 5.703 1 30 IKEFRN CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1cccc(C)c1 ZINC000095584627 563188639 /nfs/dbraw/zinc/18/86/39/563188639.db2.gz RNOHAFDMYUTMEF-UHFFFAOYSA-N 0 0 430.658 6.003 1 30 IKEFRN CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)Cc1ccccc1 ZINC000095585839 563189077 /nfs/dbraw/zinc/18/90/77/563189077.db2.gz IODASILGVAPALW-UHFFFAOYSA-N 0 0 430.658 5.835 1 30 IKEFRN COc1ccc(NN=C2c3ccccc3-c3c2c2ccccc2n3Cc2ccccc2)cc1 ZINC000095591891 563190458 /nfs/dbraw/zinc/19/04/58/563190458.db2.gz QGIYRRRSBCZRPR-CCFHIKDMSA-N 0 0 429.523 6.543 1 30 IKEFRN COc1ccc(OC)c(/C=C/C(=O)c2cc3c(c4c2OC(C)(C)CC4)OC(C)(C)CC3)c1 ZINC000095592572 563190516 /nfs/dbraw/zinc/19/05/16/563190516.db2.gz BFVBQJOGZZFFHD-VQHVLOKHSA-N 0 0 436.548 5.807 1 30 IKEFRN Cc1ccc([C@H]2Cc3c(c(-c4ccc(Br)cc4)c(C#N)c(N)c3C#N)S2)cc1 ZINC000095602264 563193149 /nfs/dbraw/zinc/19/31/49/563193149.db2.gz ZDOIFEXXOGNGBK-HXUWFJFHSA-N 0 0 446.373 6.140 1 30 IKEFRN CCCCCCCCCCNc1cccc(NCCCCCCCCCC)c1[N+](=O)[O-] ZINC000095604215 563193630 /nfs/dbraw/zinc/19/36/30/563193630.db2.gz JNFMGNJCQCGOBE-UHFFFAOYSA-N 0 0 433.681 8.700 1 30 IKEFRN CC(C)c1ccc([C@@H]2Cc3c(c(-c4ccc(Cl)cc4)c(C#N)c(N)c3C#N)S2)cc1 ZINC000095604475 563193720 /nfs/dbraw/zinc/19/37/20/563193720.db2.gz XQIZFIUKNZRONT-QFIPXVFZSA-N 0 0 429.976 6.845 1 30 IKEFRN COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2c(C)cc(Br)cn12 ZINC000095605193 563193869 /nfs/dbraw/zinc/19/38/69/563193869.db2.gz MFYWOGVRNBOVQN-UHFFFAOYSA-N 0 0 432.321 5.543 3 30 IKEFRN CCCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 ZINC000096913489 563197953 /nfs/dbraw/zinc/19/79/53/563197953.db2.gz WVJKYUFVJFXBIP-UHFFFAOYSA-N 0 0 436.596 6.389 1 30 IKEFRN COc1ccc(C(=O)c2ccccc2)c(Oc2cc(C)nc(Nc3ccc(C#N)cc3)n2)c1 ZINC000096924186 563197988 /nfs/dbraw/zinc/19/79/88/563197988.db2.gz MLCSPEHQBGXLSH-UHFFFAOYSA-N 0 0 436.471 5.432 1 30 IKEFRN C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccc(O)cc4)OC[C@]32C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096927614 563198214 /nfs/dbraw/zinc/19/82/14/563198214.db2.gz QTYPFYQYHNZKLK-GBHVHTSSSA-N 0 0 436.548 5.234 1 30 IKEFRN Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(Cl)cc4)cc3)ncnc12 ZINC000096932580 563198869 /nfs/dbraw/zinc/19/88/69/563198869.db2.gz GBKOZYQHYSSZIG-FNCQTZNRSA-N 0 0 426.903 6.680 1 30 IKEFRN O=C1N2CCC[C@@H]2c2c(N=Cc3ccc(Cl)cc3)nc(=S)[nH]c2N1c1ccccc1 ZINC000096935388 563199492 /nfs/dbraw/zinc/19/94/92/563199492.db2.gz MMNWJFPGUDIIQR-ZRWQFTNJSA-N 0 0 435.940 5.952 1 30 IKEFRN CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)c3c2OC(C)(C)C=C3)cc1 ZINC000096940415 563200307 /nfs/dbraw/zinc/20/03/07/563200307.db2.gz XHQSXDWVFIQQFJ-RVDMUPIBSA-N 0 0 445.603 6.958 1 30 IKEFRN CCCCCCCCCCCCCCCCN1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 ZINC000367722010 569287856 /nfs/dbraw/zinc/28/78/56/569287856.db2.gz RIEYMXYSURCKFW-XHLNEMQHSA-N 0 0 444.707 9.537 1 30 IKEFRN C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C ZINC000014618179 571716704 /nfs/dbraw/zinc/71/67/04/571716704.db2.gz AVJMTAKTBATOTJ-BCTHCETOSA-N 0 0 438.696 7.722 1 30 endogenous,in-man IKEFRN C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@]12C ZINC000014618181 571716725 /nfs/dbraw/zinc/71/67/25/571716725.db2.gz AVJMTAKTBATOTJ-WMZBXSHCSA-N 0 0 438.696 7.722 1 30 endogenous,in-man IKEFRN CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CO)CO ZINC000032840877 571745519 /nfs/dbraw/zinc/74/55/19/571745519.db2.gz HXZFYDGMORCWCA-KTKRTIGZSA-N 0 0 440.709 7.261 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCC ZINC000086050739 571794769 /nfs/dbraw/zinc/79/47/69/571794769.db2.gz UQSRQSQPEYAPQO-WUFINQPMSA-N 0 0 426.770 9.110 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCCC ZINC000086046392 571794865 /nfs/dbraw/zinc/79/48/65/571794865.db2.gz IEHFWLFCKJUZHC-FQLXRVMXSA-N 0 0 440.797 9.501 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](C=O)CCCCCCCCC ZINC000100773201 571817678 /nfs/dbraw/zinc/81/76/78/571817678.db2.gz GRJPJDFTUFOKDN-SSEXGKCCSA-N 0 0 436.809 10.984 1 30 endogenous,in-man IKEFRN CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O ZINC000100777312 571823759 /nfs/dbraw/zinc/82/37/59/571823759.db2.gz XEXGHDCZBILZDD-RZIGYZOXSA-N 0 0 432.689 7.371 1 30 endogenous,in-man IKEFRN CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937101 571847132 /nfs/dbraw/zinc/84/71/32/571847132.db2.gz ICFXJOAKQGDRCT-ZNTBWKLZSA-N 0 0 428.701 7.204 1 30 endogenous,in-man IKEFRN CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937098 571847161 /nfs/dbraw/zinc/84/71/61/571847161.db2.gz ICFXJOAKQGDRCT-IXJYLMMESA-N 0 0 428.701 7.204 1 30 endogenous,in-man IKEFRN CC(C)[C@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937157 571847571 /nfs/dbraw/zinc/84/75/71/571847571.db2.gz PKESXWKAOMUZDM-OXOZZEIBSA-N 0 0 430.673 5.785 1 30 endogenous,in-man IKEFRN CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937332 571848870 /nfs/dbraw/zinc/84/88/70/571848870.db2.gz IWNCBADONFSAAW-MBUGWJKNSA-N 0 0 428.701 7.204 1 30 endogenous,in-man IKEFRN C=C(C)[C@H]1CC[C@@]2(CO)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 ZINC000118937476 571849678 /nfs/dbraw/zinc/84/96/78/571849678.db2.gz FVWJYYTZTCVBKE-WJFSPTBISA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C1[C@@H]2[C@H](/C(=C/C)C(=O)[C@H]2OC(=O)/C=C(/C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC ZINC000013337008 574413157 /nfs/dbraw/zinc/41/31/57/574413157.db2.gz JIHQHYGTRUPAHN-MYIXBGIOSA-N 0 0 442.596 5.516 1 30 endogenous,in-man IKEFRN C=C1[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC ZINC000015107238 574413743 /nfs/dbraw/zinc/41/37/43/574413743.db2.gz FBGUGCFBJJKKCK-CPXGLXNFSA-N 0 0 428.569 5.126 1 30 endogenous,in-man IKEFRN C=C1[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC ZINC000015107244 574413745 /nfs/dbraw/zinc/41/37/45/574413745.db2.gz FBGUGCFBJJKKCK-JYTKFNCOSA-N 0 0 428.569 5.126 1 30 endogenous,in-man IKEFRN C=C1CC[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 ZINC000100778767 574418819 /nfs/dbraw/zinc/41/88/19/574418819.db2.gz IOPDFSGGBHSXSV-OVRZHPKOSA-N 0 0 442.728 6.996 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCNc1c2ccccc2oc(=O)c1Cc1ccccc1C ZINC000101082195 581093222 /nfs/dbraw/zinc/09/32/22/581093222.db2.gz RTKMWBRWDLJYBM-UHFFFAOYSA-N 0 0 433.636 8.025 1 30 IKEFRN C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C ZINC000261080471 581093731 /nfs/dbraw/zinc/09/37/31/581093731.db2.gz BQHRYCHZLWAAIW-UHQJUJKSSA-N 0 0 445.647 6.303 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 ZINC000069482494 290670143 /nfs/dbraw/zinc/67/01/43/290670143.db2.gz XRTGGEDZRXMTSN-MEKJSECDSA-N 0 0 440.712 7.204 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]32C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 ZINC000095913403 291394628 /nfs/dbraw/zinc/39/46/28/291394628.db2.gz MKMUDYNDORLZBX-FNYGVUNWSA-N 0 0 426.597 5.500 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@@]2(C(C)=O)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000095486199 291394805 /nfs/dbraw/zinc/39/48/05/291394805.db2.gz COZIVVOWIJOTOP-BAODWMKVSA-N 0 0 432.604 6.732 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@@H](CO)C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C ZINC000033829735 291394149 /nfs/dbraw/zinc/39/41/49/291394149.db2.gz OMSQHPKNHFHAKB-BSPPKSBCSA-N 0 0 426.729 9.433 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@@H](O)CCc1cc(C(=O)/C=C/c2ccc(O)c(CC/C(C)=C/C)c2)c(O)cc1O ZINC000095485992 291394170 /nfs/dbraw/zinc/39/41/70/291394170.db2.gz BRRHACVRCUYDLI-CMVNNEBQSA-N 0 0 436.548 5.468 1 30 biogenic,in-vitro IKEFRN CC(C)C1=CC2=CC=C3C(C)(C)C[C@@H](OC(=O)c4ccc(O)cc4)C[C@]3(C)C2C(=O)C1=O ZINC000085967755 291397025 /nfs/dbraw/zinc/39/70/25/291397025.db2.gz SYLIIAGUDJOQLG-WINIVTDRSA-N 0 0 434.532 5.588 1 30 biogenic,in-vitro IKEFRN CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@@H]1[C@](C#N)(OC=O)c1cccc(Oc2ccccc2)c1 ZINC000070454986 291399602 /nfs/dbraw/zinc/39/96/02/291399602.db2.gz ZDMGTJPVWLSUND-DDATURGBSA-N 0 0 449.856 6.328 1 30 biogenic,in-vitro IKEFRN CCC/C=C/C(=O)CCc1cc(CCCOC2CCCC2)c(O)c(OC2CCCC2)c1 ZINC000085625211 291401394 /nfs/dbraw/zinc/40/13/94/291401394.db2.gz MLYZGDJNMLSYHZ-NYYWCZLTSA-N 0 0 428.613 6.463 1 30 biogenic,in-vitro IKEFRN CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2CC(C)C)c1 ZINC000085630054 291401674 /nfs/dbraw/zinc/40/16/74/291401674.db2.gz GOCRPYGGHSIYES-CMDGGOBGSA-N 0 0 438.608 6.556 1 30 biogenic,in-vitro IKEFRN CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)cc3)c2)CCCC1 ZINC000085630042 291401676 /nfs/dbraw/zinc/40/16/76/291401676.db2.gz JJNQZAOVQUPWJL-XMHGGMMESA-N 0 0 436.592 6.528 1 30 biogenic,in-vitro IKEFRN CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OC)c1 ZINC000085597129 291403102 /nfs/dbraw/zinc/40/31/02/291403102.db2.gz TWQDYOGGWOWHOH-YRVHBARZSA-N 0 0 426.553 5.612 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 ZINC000085966917 291402467 /nfs/dbraw/zinc/40/24/67/291402467.db2.gz BYWVQXXACNFXHT-NDEPHWFRSA-N 0 0 436.765 10.074 1 30 biogenic,in-vitro IKEFRN CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O ZINC000085999403 520828141 /nfs/dbraw/zinc/82/81/41/520828141.db2.gz XEXGHDCZBILZDD-VPYPWEPUSA-N 0 0 432.689 7.371 1 30 in-man IKEFRN C=C(C)[C@H](C)CC[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 ZINC000256456166 574422570 /nfs/dbraw/zinc/42/25/70/574422570.db2.gz RTLYBAROICXXTM-VHOPJGQLSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)[C@H]1C/C=C/[C@@H](CCC(=O)OC)CC(C)=O ZINC000095914521 560055648 /nfs/dbraw/zinc/05/56/48/560055648.db2.gz QMUYHEIMIYTVCP-NVARJNLMSA-N 0 0 446.584 5.065 1 30 biogenic,in-vitro IKEFRN CCCCCCCC[C@H](CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1)Cc1cccc(C#N)c1 ZINC000085510406 560073987 /nfs/dbraw/zinc/07/39/87/560073987.db2.gz CHJGIWUAAUMAOT-CSTMXSPISA-N 0 0 434.604 6.483 1 30 biogenic,in-vitro IKEFRN CC1(C)CC[C@]2(C=O)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 ZINC000014510293 571711855 /nfs/dbraw/zinc/71/18/55/571711855.db2.gz IFVLEXPVJXHCAY-AFIOZNGESA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN COc1ccc(-c2ccc(C(=O)CCc3ccc4ccccc4c3C(=O)NO)cc2)cc1 ZINC000000588933 562918228 /nfs/dbraw/zinc/91/82/28/562918228.db2.gz SJEZCZDPHRGCGU-UHFFFAOYSA-N 0 0 425.484 5.450 1 30 IKEFRN Cc1[nH]c(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)ONC(=O)c1ccccc1 ZINC000001656945 562924112 /nfs/dbraw/zinc/92/41/12/562924112.db2.gz FKDRXMXTHPBZKI-UHFFFAOYSA-N 0 0 430.891 5.812 1 30 IKEFRN Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(NC(=O)c5ccccc5)c4)o3)cc21 ZINC000003595511 562936672 /nfs/dbraw/zinc/93/66/72/562936672.db2.gz HMPJIULJJHPWDR-UHFFFAOYSA-N 0 0 433.471 5.701 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@H]1O ZINC000003941244 562939609 /nfs/dbraw/zinc/93/96/09/562939609.db2.gz PSWKLSOBPNHZSY-CYHSQAEGSA-N 0 0 430.673 5.951 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@@H]1O ZINC000003941245 562939628 /nfs/dbraw/zinc/93/96/28/562939628.db2.gz PSWKLSOBPNHZSY-SZNLGMKKSA-N 0 0 430.673 5.951 1 30 IKEFRN COc1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000004897080 562943635 /nfs/dbraw/zinc/94/36/35/562943635.db2.gz PEGAPZRVEJMUDP-DKJWFPIDSA-N 0 0 434.620 6.217 1 30 IKEFRN C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)[C@@H]1C ZINC000004837709 562943666 /nfs/dbraw/zinc/94/36/66/562943666.db2.gz RBARJWNZIPXVBN-SROZLYRMSA-N 0 0 440.624 5.271 1 30 IKEFRN O=C(C=Cc1ccc(Cl)cc1)c1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1 ZINC000005596386 562944368 /nfs/dbraw/zinc/94/43/68/562944368.db2.gz SSVXHOFOEAMJAD-VGOFMYFVSA-N 0 0 435.310 6.122 1 30 IKEFRN N#CCCN(CCC#N)c1ccc(C(/N=N/c2ccc(Cl)cc2)=N\c2ccccc2)cc1 ZINC000005582777 562944398 /nfs/dbraw/zinc/94/43/98/562944398.db2.gz RRGAASHOMFXTJU-SPFCSTBZSA-N 0 0 440.938 6.836 1 30 IKEFRN C=C(CCC=C(C)C)[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 ZINC000005854141 562945267 /nfs/dbraw/zinc/94/52/67/562945267.db2.gz WZAMDSBJONFHAO-WJQSYXMBSA-N 0 0 426.729 8.335 1 30 IKEFRN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@H]1CC/C2=N\OCCC#N ZINC000005887382 562945299 /nfs/dbraw/zinc/94/52/99/562945299.db2.gz WIZOEYDUOXKTRB-IERCTFBZSA-N 0 0 440.628 6.147 1 30 IKEFRN C=CCc1cccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc21 ZINC000006006859 562945698 /nfs/dbraw/zinc/94/56/98/562945698.db2.gz DGOJDXCXQFCQTB-UHFFFAOYSA-N 0 0 446.572 5.698 1 30 IKEFRN O=C1C=CC2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)[C@H](Sc2ccccc2O)C1 ZINC000006009978 562945723 /nfs/dbraw/zinc/94/57/23/562945723.db2.gz MVOSDBCIDUUTEH-UBFVSLLYSA-N 0 0 430.525 5.608 3 30 IKEFRN O=C[C@@H]1C[C@@H](N2C(=O)O[C@@H](c3ccccc3)[C@H]2c2ccccc2)[C@@H]1COCc1ccccc1 ZINC000006019757 562945916 /nfs/dbraw/zinc/94/59/16/562945916.db2.gz WWDKUVWIWGURDS-JAADNGAQSA-N 0 0 441.527 5.342 1 30 IKEFRN C=CC[C@@H]1C=C[C@H](Oc2ccc(C)cc2)[C@H](COC(=O)NCc2cccc3ccccc32)O1 ZINC000008035600 562948992 /nfs/dbraw/zinc/94/89/92/562948992.db2.gz NVFVGUCHECTBCR-NPAAKHOSSA-N 0 0 443.543 5.722 1 30 IKEFRN C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1 ZINC000008691908 562963526 /nfs/dbraw/zinc/96/35/26/562963526.db2.gz ARMXJNDGDDUXOV-UHFFFAOYSA-N 0 0 434.974 5.885 3 30 IKEFRN N#Cc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)c1 ZINC000009433574 562970944 /nfs/dbraw/zinc/97/09/44/562970944.db2.gz WKZANDWYWAODKM-BJKOFHAPSA-N 0 0 441.556 5.482 1 30 IKEFRN Cc1noc(N[C@@H](C)C#Cc2cnc(Oc3ccc(Oc4ccccc4)cc3)s2)c1C ZINC000012339903 562981160 /nfs/dbraw/zinc/98/11/60/562981160.db2.gz OSQBIRNALUKRLP-INIZCTEOSA-N 0 0 431.517 6.185 1 30 IKEFRN N#Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C#N)c4ccccc34)cc2)c2ccccc12 ZINC000012403164 562981839 /nfs/dbraw/zinc/98/18/39/562981839.db2.gz MOOMQAGHMYSFNZ-ZXHXELASSA-N 0 0 434.502 7.238 1 30 IKEFRN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(NCc2ccccc2)s1 ZINC000012511575 562982596 /nfs/dbraw/zinc/98/25/96/562982596.db2.gz PNJWXNCJYCOIOO-MOSHPQCFSA-N 0 0 436.606 5.123 3 30 aggregator IKEFRN CC(C)=CCC/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C ZINC000013328816 562985675 /nfs/dbraw/zinc/98/56/75/562985675.db2.gz YSFGMSKQXKVXAR-HXXDOKHASA-N 0 0 438.696 7.744 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc32)c(Br)cc1Cl ZINC000013470102 562987707 /nfs/dbraw/zinc/98/77/07/562987707.db2.gz SBPZUKWJUJSFQT-UHFFFAOYSA-N 0 0 448.704 5.292 1 30 IKEFRN O=C(Nc1ccccc1)Nc1ccccc1/C(C[NH+]1CCC(Cc2ccccc2)CC1)=N\[O-] ZINC000013475881 562988946 /nfs/dbraw/zinc/98/89/46/562988946.db2.gz PRCGTEJLLDMJQM-BXVZCJGGSA-N 0 0 442.563 5.464 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)nc1 ZINC000013489576 562989910 /nfs/dbraw/zinc/98/99/10/562989910.db2.gz GTZYFRCYXBCPDJ-VWLOTQADSA-N 0 0 439.906 5.185 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ncc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489604 562989980 /nfs/dbraw/zinc/98/99/80/562989980.db2.gz QMHTYBBGJXNNQH-VWLOTQADSA-N 0 0 439.906 5.185 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489613 562989991 /nfs/dbraw/zinc/98/99/91/562989991.db2.gz DYDSFPPSNIDLGG-RUZDIDTESA-N 0 0 439.906 5.185 1 30 IKEFRN C=CC[C@H]1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493647 562990886 /nfs/dbraw/zinc/99/08/86/562990886.db2.gz YTLYEUJDSGNODP-GOSISDBHSA-N 0 0 426.354 6.742 1 30 IKEFRN C=CC[C@H]1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493656 562990916 /nfs/dbraw/zinc/99/09/16/562990916.db2.gz VKYPRKNSJRILPH-MRXNPFEDSA-N 0 0 446.772 7.092 1 30 IKEFRN CC[C@]1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCN(C(C)=O)C1 ZINC000013523463 562991456 /nfs/dbraw/zinc/99/14/56/562991456.db2.gz RPSVZMJVPOGOLG-MHZLTWQESA-N 0 0 442.563 5.276 1 30 IKEFRN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(O)c1O ZINC000013555554 562993131 /nfs/dbraw/zinc/99/31/31/562993131.db2.gz FAVQXHGBDVDUFM-KRWDZBQOSA-N 0 0 427.287 5.621 1 30 IKEFRN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C=C4CC[C@@]3(C)[C@]1(C)CC2 ZINC000013558251 562993576 /nfs/dbraw/zinc/99/35/76/562993576.db2.gz KZFGMGDODIYHIQ-POTMFAHISA-N 0 0 436.636 6.590 1 30 IKEFRN COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2cncn2C)c2ccc(Cl)cc2)c1 ZINC000013559202 562993759 /nfs/dbraw/zinc/99/37/59/562993759.db2.gz RLZVOOZNHGISPG-AREMUKBSSA-N 0 0 443.934 5.927 1 30 IKEFRN COc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559178 562993782 /nfs/dbraw/zinc/99/37/82/562993782.db2.gz DRIXLVGOZDWKFA-HHHXNRCGSA-N 0 0 434.499 5.145 1 30 IKEFRN COCc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559176 562993808 /nfs/dbraw/zinc/99/38/08/562993808.db2.gz AIOFERITDFXPBZ-MUUNZHRXSA-N 0 0 448.526 5.283 1 30 IKEFRN CCOc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559180 562993833 /nfs/dbraw/zinc/99/38/33/562993833.db2.gz RWTBJMBEVNIOKF-MUUNZHRXSA-N 0 0 448.526 5.535 1 30 IKEFRN CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(F)(F)F)cc2)C1=O ZINC000013559380 562993926 /nfs/dbraw/zinc/99/39/26/562993926.db2.gz HQNNEEJQPNJQSS-UHFFFAOYSA-N 0 0 438.467 5.135 1 30 IKEFRN CC(C)=CCC[C@H](C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000013605191 562997120 /nfs/dbraw/zinc/99/71/20/562997120.db2.gz CRZHANPLXOIADK-VTKXZSKUSA-N 0 0 446.785 9.602 1 30 in-vitro IKEFRN CC(C)=CCC[C@@H](C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000013605197 562997176 /nfs/dbraw/zinc/99/71/76/562997176.db2.gz CRZHANPLXOIADK-HIZNYANSSA-N 0 0 446.785 9.602 1 30 in-vitro IKEFRN CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000013605201 562997177 /nfs/dbraw/zinc/99/71/77/562997177.db2.gz SFOVLQYHQCMFTD-FWZKMQENSA-N 0 0 432.758 9.213 1 30 in-vitro IKEFRN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000013644510 562998680 /nfs/dbraw/zinc/99/86/80/562998680.db2.gz SUEOSKDNYVFGRN-UUILKARUSA-N 0 0 445.733 7.187 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OC)cc4cc32)c(C)cc1Cl ZINC000013673251 563000195 /nfs/dbraw/zinc/00/01/95/563000195.db2.gz YZQUCHVNBPVHAO-UHFFFAOYSA-N 0 0 433.895 5.991 1 30 IKEFRN COc1cc2ncnc(Oc3ccc(NC(=S)NCc4ccccc4)cc3)c2cc1OC ZINC000013684349 563001141 /nfs/dbraw/zinc/00/11/41/563001141.db2.gz COGIYNUARZWUAJ-UHFFFAOYSA-N 0 0 446.532 5.337 1 30 IKEFRN CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(C#N)cccc2n1 ZINC000013728663 563001517 /nfs/dbraw/zinc/00/15/17/563001517.db2.gz GTKWUYYSYAHRHC-UHFFFAOYSA-N 0 0 432.487 5.095 1 30 IKEFRN N#C[C@@H](c1cccc(Cl)c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013729161 563001629 /nfs/dbraw/zinc/00/16/29/563001629.db2.gz FYZXXCWVPPJHHN-SANMLTNESA-N 0 0 443.978 5.271 1 30 IKEFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@H](C#N)c1ccc(C)cc1 ZINC000013732439 563001872 /nfs/dbraw/zinc/00/18/72/563001872.db2.gz MGKPQIRXHCVVFK-RUZDIDTESA-N 0 0 435.575 5.595 1 30 IKEFRN CCOC(=O)CCCCO/N=C(/[C@@H](Cc1ccccc1)n1ccnc1)C1CCCCC1 ZINC000013738933 563002938 /nfs/dbraw/zinc/00/29/38/563002938.db2.gz SSQTYYCKNNMROC-BYWRHQNTSA-N 0 0 425.573 5.353 1 30 IKEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccccc5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013760848 563004982 /nfs/dbraw/zinc/00/49/82/563004982.db2.gz YBAXKRDKUFOWOO-YYGHPHHLSA-N 0 0 434.620 5.723 1 30 IKEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5cccc(O)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013760849 563004984 /nfs/dbraw/zinc/00/49/84/563004984.db2.gz LDKWXTBKIBEXPV-NAADWKJOSA-N 0 0 434.620 5.723 1 30 IKEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013760850 563004988 /nfs/dbraw/zinc/00/49/88/563004988.db2.gz MZNXBTOWDJDUNP-YAVATZFESA-N 0 0 432.648 6.326 1 30 IKEFRN COc1ccccc1C#C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000013760845 563005024 /nfs/dbraw/zinc/00/50/24/563005024.db2.gz QJBIVWMRTIWZFV-QONYKRFQSA-N 0 0 448.647 6.026 1 30 IKEFRN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCCCC)SCCS2)cc1O ZINC000013779277 563006116 /nfs/dbraw/zinc/00/61/16/563006116.db2.gz LVEVTMWLRZZDCH-LEWJYISDSA-N 0 0 432.695 7.717 1 30 IKEFRN COc1ccc(COc2c3cc(C#N)ccn3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000013859715 563012366 /nfs/dbraw/zinc/01/23/66/563012366.db2.gz UOFMRDSTTBZYDZ-UHFFFAOYSA-N 0 0 430.507 6.733 1 30 IKEFRN COc1ccc([C@@H](O)c2c3cc(C#N)ccn3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000013859746 563012410 /nfs/dbraw/zinc/01/24/10/563012410.db2.gz GHMJUMBRYNWIBZ-GDLZYMKVSA-N 0 0 430.507 6.235 1 30 IKEFRN CO[C@@H](CC#N)CC[C@@]1(C)OC(=O)C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21 ZINC000013862233 563012921 /nfs/dbraw/zinc/01/29/21/563012921.db2.gz PYOIDUSTERRETR-OIJOIRFBSA-N 0 0 445.688 6.922 1 30 IKEFRN N#Cc1cccc(NC(=O)CSC(=S)N(Cc2ccccc2)Cc2ccccc2)c1 ZINC000013983602 563014238 /nfs/dbraw/zinc/01/42/38/563014238.db2.gz HOOFWCZPNQEDQT-UHFFFAOYSA-N 0 0 431.586 5.217 1 30 IKEFRN CCCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014278184 563014409 /nfs/dbraw/zinc/01/44/09/563014409.db2.gz HVPZIGLUKKZVHV-UHFFFAOYSA-N 0 0 443.716 8.922 1 30 IKEFRN CCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 ZINC000014243795 563014427 /nfs/dbraw/zinc/01/44/27/563014427.db2.gz GQBDYNYRVJQNPD-UHFFFAOYSA-N 0 0 436.684 9.261 1 30 IKEFRN CCCCCCCCCCC(C)(C)C(=O)Nc1c2c(c(C)c(N(C)C)c1C)CC(C)(C)O2 ZINC000014299512 563014441 /nfs/dbraw/zinc/01/44/41/563014441.db2.gz QQVVVKMUKKGGQC-UHFFFAOYSA-N 0 0 444.704 7.578 1 30 IKEFRN CC(=CCC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)C(=O)C(=O)CC(C)C ZINC000014691610 563014776 /nfs/dbraw/zinc/01/47/76/563014776.db2.gz GMQYRVFAOONCKK-CCFRKHFESA-N 0 0 426.597 6.134 1 30 IKEFRN COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc32)c1 ZINC000014945478 563015207 /nfs/dbraw/zinc/01/52/07/563015207.db2.gz LSUDEGUSHGUBCE-ONEGZZNKSA-N 0 0 442.906 6.086 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3ccc(/C=C/c4ccncc4)cc32)c(Cl)cc1Cl ZINC000014945481 563015221 /nfs/dbraw/zinc/01/52/21/563015221.db2.gz QWRYGYFGIWRNOR-NSCUHMNNSA-N 0 0 447.325 6.731 1 30 IKEFRN N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc21 ZINC000014955833 563015783 /nfs/dbraw/zinc/01/57/83/563015783.db2.gz SKJCGFAZESXJPB-UHFFFAOYSA-N 0 0 432.483 5.202 1 30 IKEFRN N#Cc1nc2c(ncn2Cc2cccc(C(F)(F)F)c2)c(NCc2ccc(Cl)cc2)n1 ZINC000014977870 563017149 /nfs/dbraw/zinc/01/71/49/563017149.db2.gz QTENGKOQSSJELW-UHFFFAOYSA-N 0 0 442.832 5.031 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@]1(C)CCC=C(C)C ZINC000015195254 563017705 /nfs/dbraw/zinc/01/77/05/563017705.db2.gz ZBGRMKZSJNJFTN-UPJGIBLYSA-N 0 0 426.729 9.816 1 30 IKEFRN CCCCCC/C=C/c1ccc([C@@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1 ZINC000017655169 563022100 /nfs/dbraw/zinc/02/21/00/563022100.db2.gz CHNHQVSLPQQBAJ-SBCYHFGUSA-N 0 0 445.622 7.721 1 30 IKEFRN Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccc(Cl)cc1)c1ccc(N(C)C)cc1 ZINC000018179440 563022262 /nfs/dbraw/zinc/02/22/62/563022262.db2.gz CYZUKIJJEHHLMN-GDQUCBNOSA-N 0 0 444.926 5.418 1 30 IKEFRN CCCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000026394448 563031748 /nfs/dbraw/zinc/03/17/48/563031748.db2.gz GCNIAMGXSPUREJ-GLQOIEGPSA-N 0 0 428.661 5.282 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@]1(C)CC/C=C(\C)CCC=C(C)C ZINC000026574538 563033535 /nfs/dbraw/zinc/03/35/35/563033535.db2.gz OZBVWSJPTAXJQA-FRBKMBEASA-N 0 0 426.729 9.816 1 30 IKEFRN CC(C)=CCC[C@@]1(C)O[C@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000026574924 563033538 /nfs/dbraw/zinc/03/35/38/563033538.db2.gz IEIJIJFCWKQCEX-GEWXRAPCSA-N 0 0 442.728 9.027 1 30 IKEFRN C=CCn1c2ccc(Cl)cc2c(=O)c2c1C[C@H](c1ccc(C(F)(F)F)cc1)CC2=O ZINC000027098045 563039548 /nfs/dbraw/zinc/03/95/48/563039548.db2.gz WVBVHAFTIDGCNP-AWEZNQCLSA-N 0 0 431.841 5.772 1 30 IKEFRN CCCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027098028 563039558 /nfs/dbraw/zinc/03/95/58/563039558.db2.gz BUZMZNUJEIOWIR-BHGSVWKISA-N 0 0 446.900 6.520 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CC)[C@@H]1O ZINC000027103854 563039784 /nfs/dbraw/zinc/03/97/84/563039784.db2.gz UAWFORFCJKVYBB-MYRYTHQJSA-N 0 0 444.700 6.341 1 30 IKEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6[nH]c7ccccc7c6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027201591 563040582 /nfs/dbraw/zinc/04/05/82/563040582.db2.gz RAJROTVPMYRCLU-WPOAYTRTSA-N 0 0 438.615 6.038 1 30 IKEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027203617 563040700 /nfs/dbraw/zinc/04/07/00/563040700.db2.gz ADQAJGPAAIXEPU-BGEQZKMQSA-N 0 0 438.615 5.809 1 30 IKEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027203611 563040701 /nfs/dbraw/zinc/04/07/01/563040701.db2.gz ADQAJGPAAIXEPU-DCLNXBHXSA-N 0 0 438.615 5.809 1 30 IKEFRN Clc1ccc(/C=N/O[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000027552069 563043453 /nfs/dbraw/zinc/04/34/53/563043453.db2.gz WSDOSWPGKAIEHR-GWANWOLASA-N 0 0 429.134 6.289 1 30 IKEFRN C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)Oc1ccccc1 ZINC000027563441 563044412 /nfs/dbraw/zinc/04/44/12/563044412.db2.gz AVFNXDMKAUKSEC-JGOJIRBSSA-N 0 0 440.580 6.118 1 30 IKEFRN C=C[C@H](CCC=C(C)C)CCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000027641666 563044989 /nfs/dbraw/zinc/04/49/89/563044989.db2.gz UUGQMKYXGCLAAV-PXWOHYIFSA-N 0 0 440.756 10.062 1 30 IKEFRN COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)ccc1O ZINC000028135033 563051514 /nfs/dbraw/zinc/05/15/14/563051514.db2.gz XYQFITIERQHMTM-WEVVVXLNSA-N 0 0 442.298 5.856 1 30 IKEFRN Cc1ccccc1-c1cc([C@@H](OCc2ccc(C(C)(C)C)cc2)c2cncn2C)ccc1C#N ZINC000028339408 563052791 /nfs/dbraw/zinc/05/27/91/563052791.db2.gz WHFYZZVSYIZSOE-GDLZYMKVSA-N 0 0 449.598 6.871 1 30 IKEFRN Cc1ccccc1-c1cc([C@@H](OCc2ccc(Cl)cc2)c2cncn2C)ccc1C#N ZINC000028350253 563053130 /nfs/dbraw/zinc/05/31/30/563053130.db2.gz PQXNLUZAJJXKFM-AREMUKBSSA-N 0 0 427.935 6.227 1 30 IKEFRN N#Cc1ccc(Cn2cncc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1 ZINC000028361470 563053445 /nfs/dbraw/zinc/05/34/45/563053445.db2.gz LJYLMJCEAKXMGD-UHFFFAOYSA-N 0 0 434.326 6.356 1 30 IKEFRN N#Cc1ccc(Cn2cncc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1 ZINC000028392657 563054452 /nfs/dbraw/zinc/05/44/52/563054452.db2.gz KPRLSDQQGNENQJ-UHFFFAOYSA-N 0 0 439.906 5.107 1 30 IKEFRN N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc43)c2)cc1 ZINC000028391792 563054473 /nfs/dbraw/zinc/05/44/73/563054473.db2.gz IHOOEJUNONOSPR-UHFFFAOYSA-N 0 0 440.506 6.074 1 30 IKEFRN COc1c(C(=O)OCC(C)(C)CC2=CC(=O)c3ccccc3C2=O)ccc2ccccc21 ZINC000028397681 563054638 /nfs/dbraw/zinc/05/46/38/563054638.db2.gz VKNVTAKBRCEGJV-UHFFFAOYSA-N 0 0 428.484 5.427 1 30 IKEFRN CC(C)(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO)CCCCC#N ZINC000028472720 563055541 /nfs/dbraw/zinc/05/55/41/563055541.db2.gz ZTSDQRLDVDKTQX-URACKVJNSA-N 0 0 431.617 5.558 1 30 IKEFRN COc1ccc(NC(=O)Nc2ccc(C(=O)/C=C/c3ccc(OC)cc3OC)cc2)cc1 ZINC000028521879 563055999 /nfs/dbraw/zinc/05/59/99/563055999.db2.gz KIYXNKSMWVGGDF-VIZOYTHASA-N 0 0 432.476 5.253 1 30 IKEFRN CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2c1C ZINC000028569383 563058822 /nfs/dbraw/zinc/05/88/22/563058822.db2.gz KPWRKUSNWYTZJE-UHFFFAOYSA-N 0 0 426.476 5.014 1 30 IKEFRN C=C(CC[C@@H](C)[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)C(C)C ZINC000028646949 563060869 /nfs/dbraw/zinc/06/08/69/563060869.db2.gz HUNLTIZKNQDZEI-JXXYSSPJSA-N 0 0 426.729 8.025 1 30 IKEFRN COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1 ZINC000028650953 563061126 /nfs/dbraw/zinc/06/11/26/563061126.db2.gz OLQBEZIUIOSKNH-HMAPJEAMSA-N 0 0 434.488 5.153 1 30 IKEFRN COc1ccc(N2C(=O)CS/C2=N/c2ccc3c(c2)nc(C)n3Cc2ccccc2)cc1 ZINC000028651988 563061160 /nfs/dbraw/zinc/06/11/60/563061160.db2.gz UPLSFURDSKMNBP-IMVLJIQESA-N 0 0 442.544 5.169 1 30 IKEFRN C[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000028705012 563061917 /nfs/dbraw/zinc/06/19/17/563061917.db2.gz JVWCWIHXINYHOA-MHECFPHRSA-N 0 0 438.980 5.046 1 30 IKEFRN CC(C)=CC[C@H](OC(=O)c1cccc2ccccc21)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000028770213 563064371 /nfs/dbraw/zinc/06/43/71/563064371.db2.gz ZKUXIJOLDAMZEV-QHCPKHFHSA-N 0 0 442.467 5.138 1 30 IKEFRN CC(C)=CC[C@@H](OC(=O)c1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000028770202 563064439 /nfs/dbraw/zinc/06/44/39/563064439.db2.gz HBPDRSMVJOWMOP-HSZRJFAPSA-N 0 0 442.467 5.138 1 30 IKEFRN N#CC1(c2cccc(F)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818990 563065076 /nfs/dbraw/zinc/06/50/76/563065076.db2.gz KINFYPLEHVOHBB-UHFFFAOYSA-N 0 0 434.437 5.175 1 30 IKEFRN 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C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C ZINC000040428694 563103055 /nfs/dbraw/zinc/10/30/55/563103055.db2.gz KYURAZBDCWKPSB-CIPFQRFKSA-N 0 0 430.673 6.096 1 30 IKEFRN N#Cc1cnc2c(Cl)cc(NCc3cn[nH]n3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000040425134 563103062 /nfs/dbraw/zinc/10/30/62/563103062.db2.gz IKMGVUYZBWHRNX-UHFFFAOYSA-N 0 0 428.258 5.026 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1c(Cl)cccc1Cl ZINC000040430326 563103374 /nfs/dbraw/zinc/10/33/74/563103374.db2.gz LXMOZAGRDNRNQF-CMJOXMDJSA-N 0 0 442.342 5.528 1 30 IKEFRN COc1ccc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000040527664 563104484 /nfs/dbraw/zinc/10/44/84/563104484.db2.gz FPPLWDXZINPFGE-OIGTWYQWSA-N 0 0 427.456 5.361 1 30 IKEFRN COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C ZINC000040865226 563108647 /nfs/dbraw/zinc/10/86/47/563108647.db2.gz NQBNSJKYKJECKP-SFHVURJKSA-N 0 0 442.607 6.027 1 30 IKEFRN CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SCc2ccccc2)[C@@H]1CC ZINC000040891990 563110016 /nfs/dbraw/zinc/11/00/16/563110016.db2.gz DZDPSBNRZIAIMX-SFHVURJKSA-N 0 0 439.552 5.463 1 30 IKEFRN CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SCc2ccccc2)[C@H]1CC ZINC000040891988 563110026 /nfs/dbraw/zinc/11/00/26/563110026.db2.gz DZDPSBNRZIAIMX-GOSISDBHSA-N 0 0 439.552 5.463 1 30 IKEFRN Clc1ccc2c(c1)N(CC#CN1CCN(c3ccccc3)CC1)c1ccccc1S2 ZINC000040892863 563110059 /nfs/dbraw/zinc/11/00/59/563110059.db2.gz KVOVZMSDLSTVGF-UHFFFAOYSA-N 0 0 431.992 5.726 1 30 IKEFRN COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1 ZINC000040893072 563110162 /nfs/dbraw/zinc/11/01/62/563110162.db2.gz HEPWXBRJTLKQBU-UHFFFAOYSA-N 0 0 439.496 6.322 1 30 IKEFRN CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(C)(C)CC[C@@H]1O ZINC000040917665 563111593 /nfs/dbraw/zinc/11/15/93/563111593.db2.gz XHQYSJCRBXORCC-COTVBORYSA-N 0 0 432.404 6.360 1 30 IKEFRN CCN(CC)C(=O)/C=C/c1cc2c(ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)s1 ZINC000040917969 563111668 /nfs/dbraw/zinc/11/16/68/563111668.db2.gz GLKZLGGCNUQEAN-RMKNXTFCSA-N 0 0 429.549 5.583 1 30 IKEFRN COc1ccc(-c2c(C#N)c(N)c(C#N)c(SC)c2-c2ccc(OC)c(OC)c2)cc1 ZINC000040940221 563113435 /nfs/dbraw/zinc/11/34/35/563113435.db2.gz CDVFLIUSTUCADN-UHFFFAOYSA-N 0 0 431.517 5.094 1 30 IKEFRN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 ZINC000040950452 563113893 /nfs/dbraw/zinc/11/38/93/563113893.db2.gz UCDSTHUSWYVCBO-LZWSPWQCSA-N 0 0 427.356 6.698 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)ccc1Cl ZINC000040957596 563114818 /nfs/dbraw/zinc/11/48/18/563114818.db2.gz SMIUFYUDIQTRLI-IVZQSRNASA-N 0 0 442.342 5.528 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)ccc1Cl ZINC000040957587 563114847 /nfs/dbraw/zinc/11/48/47/563114847.db2.gz SMIUFYUDIQTRLI-NYHFZMIOSA-N 0 0 442.342 5.528 1 30 IKEFRN N#Cc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040976171 563115388 /nfs/dbraw/zinc/11/53/88/563115388.db2.gz UMIUOKIHSMYBSU-UHFFFAOYSA-N 0 0 440.550 6.749 1 30 IKEFRN CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CN=C(c2ccccc2)N1 ZINC000042805289 563115760 /nfs/dbraw/zinc/11/57/60/563115760.db2.gz OEFPTESIGUTVTI-BKRCECSGSA-N 0 0 439.688 6.559 1 30 IKEFRN C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2[C@@H](OO)C=C2C[C@@H](O)CC[C@@]21C ZINC000042876504 563115824 /nfs/dbraw/zinc/11/58/24/563115824.db2.gz LIIZITNTZHGGHB-HZOGWCCWSA-N 0 0 430.673 7.023 1 30 IKEFRN CCCCCCCCCCCCCC#C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C ZINC000042921158 563116137 /nfs/dbraw/zinc/11/61/37/563116137.db2.gz JKAJAOBVDVKBPE-XZOQPEGZSA-N 0 0 437.665 6.424 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@@H](O)CCC)co1 ZINC000042891231 563116060 /nfs/dbraw/zinc/11/60/60/563116060.db2.gz KGUNTGZQHAULDS-URXFXBBRSA-N 0 0 448.604 6.830 1 30 IKEFRN CC(C)CCn1c(CN2c3ccccc3/C(=N\Oc3ccccc3)C2=O)nc2ccccc21 ZINC000043062528 563117775 /nfs/dbraw/zinc/11/77/75/563117775.db2.gz VTBMJZPZGVAITP-PBBVDAKRSA-N 0 0 438.531 5.412 1 30 IKEFRN CC(C)C[C@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043070477 563118080 /nfs/dbraw/zinc/11/80/80/563118080.db2.gz DAZGBWZWTXJDJO-HXUWFJFHSA-N 0 0 429.355 5.183 1 30 IKEFRN COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c3cccc4OC)c[nH]c21 ZINC000043118302 563118636 /nfs/dbraw/zinc/11/86/36/563118636.db2.gz FSLXJUDEBBIVKO-UHFFFAOYSA-N 0 0 435.524 5.254 1 30 IKEFRN CCCCCCCCCCCCCCCCCC[P@@](=O)(OC)OCc1ccccc1 ZINC000043226482 563119753 /nfs/dbraw/zinc/11/97/53/563119753.db2.gz FPEVOASLBYUGBW-SSEXGKCCSA-N 0 0 438.633 9.304 1 30 IKEFRN CCCCCCCCCCCCCCCCCC[P@](=O)(OC)OCc1ccccc1 ZINC000043226484 563119766 /nfs/dbraw/zinc/11/97/66/563119766.db2.gz FPEVOASLBYUGBW-PMERELPUSA-N 0 0 438.633 9.304 1 30 IKEFRN CCCCCCCO/N=C(\CCCCCC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O ZINC000043260871 563119813 /nfs/dbraw/zinc/11/98/13/563119813.db2.gz JLZYRXSNNPUJBR-NHFJDJAPSA-N 0 0 443.584 6.301 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=S)NCc1ccc(O)c(OC)c1 ZINC000043278588 563119839 /nfs/dbraw/zinc/11/98/39/563119839.db2.gz HBHJIMAHPTVPNC-UHFFFAOYSA-N 0 0 436.706 7.258 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCNC(=S)NCc1ccc(O)c(OC)c1 ZINC000043273706 563119844 /nfs/dbraw/zinc/11/98/44/563119844.db2.gz FXZZLJUVUXEOKQ-ZHACJKMWSA-N 0 0 448.717 7.424 1 30 IKEFRN CCCCCCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC(=O)C(OC)=C1OC ZINC000043366354 563120166 /nfs/dbraw/zinc/12/01/66/563120166.db2.gz IZUDEQLORYTJRY-RTWAWAEBSA-N 0 0 444.678 5.992 1 30 IKEFRN CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1 ZINC000043362065 563120204 /nfs/dbraw/zinc/12/02/04/563120204.db2.gz LWSZRIMOCJAEOY-CLJLJLNGSA-N 0 0 433.677 6.459 1 30 IKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCCO)cc1 ZINC000043411667 563120241 /nfs/dbraw/zinc/12/02/41/563120241.db2.gz ISNMGCPNYZKHRK-ZBJSNUHESA-N 0 0 446.672 7.486 1 30 IKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCO)cc1 ZINC000043411650 563120248 /nfs/dbraw/zinc/12/02/48/563120248.db2.gz ZHPFTVOZCVHVQX-OCOZRVBESA-N 0 0 446.672 7.486 1 30 IKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC(CO)CO)cc1 ZINC000043422704 563120318 /nfs/dbraw/zinc/12/03/18/563120318.db2.gz DODZHKPDIMNPQY-BSYVCWPDSA-N 0 0 448.644 6.066 1 30 IKEFRN CCCCCCCCCCCCCC[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O ZINC000043439819 563120420 /nfs/dbraw/zinc/12/04/20/563120420.db2.gz NOPDQVVVHKHWLB-HXUWFJFHSA-N 0 0 442.684 5.036 1 30 IKEFRN CCCCCCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)CCCCCCC ZINC000043470055 563120533 /nfs/dbraw/zinc/12/05/33/563120533.db2.gz RROCWHPXSBZSJB-DEOSSOPVSA-N 0 0 432.649 5.525 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@H]1c1ccccc1 ZINC000043470003 563120573 /nfs/dbraw/zinc/12/05/73/563120573.db2.gz MYXMZCZUIUOYNG-VWLOTQADSA-N 0 0 432.674 6.078 1 30 IKEFRN CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)OC)ccc32)cc1 ZINC000043523940 563120714 /nfs/dbraw/zinc/12/07/14/563120714.db2.gz ZTFUQIFJGCHDKZ-UHFFFAOYSA-N 0 0 435.564 5.979 1 30 IKEFRN CCCCCCCC(=O)OC[C@H]1OC(=O)N(c2ccc(OC)cc2)[C@@H]1Cc1ccccc1 ZINC000043532021 563120766 /nfs/dbraw/zinc/12/07/66/563120766.db2.gz UHULFCOCZNMJCX-DNQXCXABSA-N 0 0 439.552 5.535 1 30 IKEFRN CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043569712 563120794 /nfs/dbraw/zinc/12/07/94/563120794.db2.gz KNBOUTIQZFCLKR-LADGPHEKSA-N 0 0 433.662 5.386 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1 ZINC000043574587 563120858 /nfs/dbraw/zinc/12/08/58/563120858.db2.gz VWGVIYMTYMZHBI-AHWVRZQESA-N 0 0 432.718 6.988 1 30 IKEFRN CCCCCCCCOC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000043587339 563120960 /nfs/dbraw/zinc/12/09/60/563120960.db2.gz BVMKWKIKSRNUSQ-SCDXPDGASA-N 0 0 427.467 7.888 1 30 IKEFRN CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)OCC)cc1 ZINC000043676848 563121062 /nfs/dbraw/zinc/12/10/62/563121062.db2.gz PFTPVATUETXSJK-UHFFFAOYSA-N 0 0 431.661 7.698 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)NC[C@H](O)CO)cc1 ZINC000043663819 563121066 /nfs/dbraw/zinc/12/10/66/563121066.db2.gz MRYFQLXQVFYJJE-VWLOTQADSA-N 0 0 434.665 5.663 1 30 IKEFRN CCCCCCCC/C=C\CC[C@@H](CCC[C@@H](C(=O)Nc1ccccc1)C(C)C)C(C)C ZINC000043640926 563121075 /nfs/dbraw/zinc/12/10/75/563121075.db2.gz HUQXXTSZFWLRDE-WYEDINHUSA-N 0 0 441.744 9.427 1 30 in-vivo IKEFRN CCCCCCCCC/C=C/O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000043664433 563121107 /nfs/dbraw/zinc/12/11/07/563121107.db2.gz XOMNRDBRGVZPEE-SKELBMGJSA-N 0 0 440.580 6.799 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)O[C@@H]2CCCCO2)cc1 ZINC000043664042 563121122 /nfs/dbraw/zinc/12/11/22/563121122.db2.gz QPAGAYNJVDPRDI-HHHXNRCGSA-N 0 0 445.688 8.263 1 30 IKEFRN CCCCCCCC/C=C\CC[C@H](CCC[C@@H](C(=O)Nc1ccccc1)C(C)C)C(C)C ZINC000043640927 563121125 /nfs/dbraw/zinc/12/11/25/563121125.db2.gz HUQXXTSZFWLRDE-DDOSQEOYSA-N 0 0 441.744 9.427 1 30 in-vivo IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cccc(C(=O)OC)c1C ZINC000043693058 563121165 /nfs/dbraw/zinc/12/11/65/563121165.db2.gz WTYDAJUOBWXNMM-VAWYXSNFSA-N 0 0 429.645 7.758 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[S@](C)=O)NC(C)=O ZINC000043706268 563121194 /nfs/dbraw/zinc/12/11/94/563121194.db2.gz YUYRNVUOLQZFTQ-FYBSXPHGSA-N 0 0 445.754 6.538 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(SCC(=O)OCC)cc1 ZINC000043705985 563121209 /nfs/dbraw/zinc/12/12/09/563121209.db2.gz WDULKJAYZYFOOO-UHFFFAOYSA-N 0 0 435.718 8.235 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[S@@](C)=O)NC(C)=O ZINC000043706275 563121242 /nfs/dbraw/zinc/12/12/42/563121242.db2.gz YUYRNVUOLQZFTQ-QCDSWUKFSA-N 0 0 445.754 6.538 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@@H]1CO1)NC(C)=O ZINC000043706468 563121253 /nfs/dbraw/zinc/12/12/53/563121253.db2.gz JFFSBAITSLBIDY-CLJLJLNGSA-N 0 0 425.698 6.948 1 30 IKEFRN CCCCCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000043815680 563121328 /nfs/dbraw/zinc/12/13/28/563121328.db2.gz ZEJVJQHSHBACMW-NRFANRHFSA-N 0 0 445.516 5.314 1 30 IKEFRN CCCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc(C(C)=O)[nH]3)cc2OC)C=C1 ZINC000043833841 563121378 /nfs/dbraw/zinc/12/13/78/563121378.db2.gz KSPHCDJYBCCWTJ-PYCFMQQDSA-N 0 0 435.612 7.494 1 30 IKEFRN CCCCCCCCCCCCCCCCCCO[C@@]1(C)NC(=O)C(C(=O)OC)=C1C ZINC000043888961 563121417 /nfs/dbraw/zinc/12/14/17/563121417.db2.gz CSFZXYICIJVNLY-AREMUKBSSA-N 0 0 437.665 6.600 1 30 IKEFRN CCCCCCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC(=O)C(=O)C1OC ZINC000043888412 563121440 /nfs/dbraw/zinc/12/14/40/563121440.db2.gz SQAGUYSHGBEJOS-CTNGQTDRSA-N 0 0 430.651 5.903 1 30 IKEFRN CCCCCCCCCCC[C@@H](C[C@@H]1NC(=O)[C@H]1CCCCCC)OC(=O)CNC=O ZINC000044138107 563121618 /nfs/dbraw/zinc/12/16/18/563121618.db2.gz GTEXWEDOUCVFKE-VABKMULXSA-N 0 0 438.653 5.040 1 30 IKEFRN CCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])OCC[NH3+] ZINC000044201839 563121723 /nfs/dbraw/zinc/12/17/23/563121723.db2.gz QRMISIYMISPEIM-FQEVSTJZSA-N 0 0 436.574 5.065 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCN1CN(CO)CN(CO)C1=O ZINC000044221738 563121836 /nfs/dbraw/zinc/12/18/36/563121836.db2.gz AAZQANAQIRBMPG-UHFFFAOYSA-N 0 0 427.674 5.492 1 30 IKEFRN C=C(C(=O)C[C@H](C)[C@H]1C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000044360546 563121887 /nfs/dbraw/zinc/12/18/87/563121887.db2.gz ZBIUJNBNGDFYLA-AVPOIEQOSA-N 0 0 440.668 5.993 1 30 IKEFRN CC(C)[C@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000044386707 563121982 /nfs/dbraw/zinc/12/19/82/563121982.db2.gz JGMLQNJRYQNAPU-ZUAAYVRYSA-N 0 0 430.673 5.737 1 30 IKEFRN C=C(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 ZINC000044387214 563121984 /nfs/dbraw/zinc/12/19/84/563121984.db2.gz IBFQWGIEQHTWFU-LYHJVHLQSA-N 0 0 428.657 5.417 1 30 IKEFRN CCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC(CC(C)C)CC(C)C ZINC000044417325 563122126 /nfs/dbraw/zinc/12/21/26/563122126.db2.gz HHTJIRGUQMQUSP-YKRDXMSESA-N 0 0 425.698 6.010 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O ZINC000044406782 563122160 /nfs/dbraw/zinc/12/21/60/563122160.db2.gz RCVFTNFXNNJYHZ-UHFFFAOYSA-N 0 0 426.770 9.460 1 30 IKEFRN C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@@H](C)CCc3ccc(F)cc3)cc1OC2(C)C ZINC000045167310 563122363 /nfs/dbraw/zinc/12/23/63/563122363.db2.gz HJPXNGOZYDYWTF-PMACEKPBSA-N 0 0 447.594 6.167 1 30 IKEFRN CC[C@H](N=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc(C#N)cc1O)c1ccccc1 ZINC000045193346 563124075 /nfs/dbraw/zinc/12/40/75/563124075.db2.gz QBPDZXGCPWJHFW-SANMLTNESA-N 0 0 446.554 6.962 1 30 IKEFRN C[C@@](O)(c1cccc(C#N)c1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C ZINC000045253790 563126908 /nfs/dbraw/zinc/12/69/08/563126908.db2.gz IKXOBEWAISCCOS-DOEKTCAHSA-N 0 0 427.523 5.672 1 30 IKEFRN CCc1nc2c(o1)C(=O)C(Sc1ccc(C)c(C)c1)=C(Sc1ccc(C)c(C)c1)C2=O ZINC000045254154 563127017 /nfs/dbraw/zinc/12/70/17/563127017.db2.gz XTPCBXXLOAJFLH-UHFFFAOYSA-N 0 0 449.597 6.646 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N)ccc34)cc(F)c2Cl)c1 ZINC000045256374 563127339 /nfs/dbraw/zinc/12/73/39/563127339.db2.gz NOEHJVLDRAYFOQ-UHFFFAOYSA-N 0 0 445.237 5.494 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc4ncccc34)cc(Cl)c2Cl)c1 ZINC000045257471 563127441 /nfs/dbraw/zinc/12/74/41/563127441.db2.gz WAHHUBVEXZVFGI-UHFFFAOYSA-N 0 0 445.693 6.161 1 30 IKEFRN C[C@@](O)(c1ccc(C#N)cc1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C ZINC000045288133 563128561 /nfs/dbraw/zinc/12/85/61/563128561.db2.gz IENLGDURJWOKSY-DOEKTCAHSA-N 0 0 427.523 5.672 1 30 IKEFRN COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3NC(C)=O)c2)c1 ZINC000045298798 563128971 /nfs/dbraw/zinc/12/89/71/563128971.db2.gz ZQQSBMDKNSOOCT-UHFFFAOYSA-N 0 0 437.503 5.078 1 30 IKEFRN N#Cc1cccc(NC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)c1 ZINC000045334487 563131053 /nfs/dbraw/zinc/13/10/53/563131053.db2.gz MYDSZUFFIOMRTO-UHFFFAOYSA-N 0 0 447.473 6.552 1 30 IKEFRN CCCCC[C@@H](C)N=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Br ZINC000045334473 563131059 /nfs/dbraw/zinc/13/10/59/563131059.db2.gz LDBMZEKROLMXBW-OAHLLOKOSA-N 0 0 429.362 5.875 1 30 IKEFRN COC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 ZINC000045336712 563131495 /nfs/dbraw/zinc/13/14/95/563131495.db2.gz JKKYDDVIHYJRRB-KRWDZBQOSA-N 0 0 437.849 5.078 1 30 IKEFRN C#CCNc1nc2cc(C)c(C)cc2n1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000045367120 563133125 /nfs/dbraw/zinc/13/31/25/563133125.db2.gz OTQXEUJGYKHIMM-UHFFFAOYSA-N 0 0 445.607 5.882 1 30 IKEFRN Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)OC(C)C)C1 ZINC000045372554 563133450 /nfs/dbraw/zinc/13/34/50/563133450.db2.gz GQWYUVJFOCQPDO-NRFANRHFSA-N 0 0 429.923 5.285 1 30 IKEFRN C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000045494966 563134209 /nfs/dbraw/zinc/13/42/09/563134209.db2.gz PRKRLDJHSWQHED-CLUHYBOGSA-N 0 0 426.685 7.124 1 30 IKEFRN COc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccc(C)cc2)c1C#N ZINC000049052253 563136984 /nfs/dbraw/zinc/13/69/84/563136984.db2.gz ZBPUMGFLPPVONJ-UHFFFAOYSA-N 0 0 449.019 7.683 1 30 IKEFRN C[P@](=O)(Oc1ccccc1)N1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1 ZINC000049067940 563137484 /nfs/dbraw/zinc/13/74/84/563137484.db2.gz FFMQKRQWPKFBHX-LGVAYDPASA-N 0 0 441.514 6.063 1 30 IKEFRN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 ZINC000049070668 563137726 /nfs/dbraw/zinc/13/77/26/563137726.db2.gz INSWKKVJOFTBDV-CPJLOUKISA-N 0 0 435.354 6.973 1 30 IKEFRN CCOP(=O)(CN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC ZINC000049112029 563138299 /nfs/dbraw/zinc/13/82/99/563138299.db2.gz SZSUJXULZLVFBT-MAEUFBSDSA-N 0 0 437.523 5.385 1 30 IKEFRN C=C1CC[C@]2(C)C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 ZINC000049116401 563138855 /nfs/dbraw/zinc/13/88/55/563138855.db2.gz FKTIVUFKTFDYDD-KNSGPAFVSA-N 0 0 438.564 5.902 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](O)COC)cc1 ZINC000049589260 563138922 /nfs/dbraw/zinc/13/89/22/563138922.db2.gz OKZZWQGFRHIKFT-SANMLTNESA-N 0 0 449.676 6.744 1 30 IKEFRN CCCCCCCCOC(=O)NCCCCCCNC(=O)OCCCCCCCC ZINC000049722723 563139108 /nfs/dbraw/zinc/13/91/08/563139108.db2.gz ICVPGHUJIKSPFD-UHFFFAOYSA-N 0 0 428.658 6.720 1 30 IKEFRN CCCCCCCCCNC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000049757444 563139236 /nfs/dbraw/zinc/13/92/36/563139236.db2.gz BISFZYVCWGSOEQ-UHFFFAOYSA-N 0 0 437.536 5.411 1 30 IKEFRN CCCCCCCCCCc1c(C(=O)c2ccccc2)oc2ccc3c(C)cc(=O)oc3c21 ZINC000049771174 563139332 /nfs/dbraw/zinc/13/93/32/563139332.db2.gz JHWVMHGZUDOZPH-UHFFFAOYSA-N 0 0 444.571 7.762 1 30 IKEFRN CCCCCCCCCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000049762921 563139334 /nfs/dbraw/zinc/13/93/34/563139334.db2.gz NTHHJNPNFHMTQC-UHFFFAOYSA-N 0 0 438.520 5.838 1 30 IKEFRN CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 ZINC000049775538 563139436 /nfs/dbraw/zinc/13/94/36/563139436.db2.gz TZCPYSAZMMJVNH-UHFFFAOYSA-N 0 0 437.367 6.695 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCc1c2[nH]c3ccccc3c2cc(O)c1C ZINC000049774729 563139454 /nfs/dbraw/zinc/13/94/54/563139454.db2.gz PLBRTTUILORDMU-KHPPLWFESA-N 0 0 433.680 9.525 1 30 IKEFRN C/C(=C\CC/C(C)=C/CC1=CC(=O)C(C)=CC1=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O ZINC000049784097 563139607 /nfs/dbraw/zinc/13/96/07/563139607.db2.gz BIWLGTXOHXWEFP-WJJHDEEPSA-N 0 0 428.613 5.712 1 30 IKEFRN N#Cc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1 ZINC000049802776 563139942 /nfs/dbraw/zinc/13/99/42/563139942.db2.gz CCARZUVDBLMOLN-OAQYLSRUSA-N 0 0 439.393 5.911 1 30 IKEFRN O=C(c1ccc(-c2ccccc2)cc1)c1cccc(/N=C/c2cccc(C(F)(F)F)c2)c1 ZINC000049808385 563140326 /nfs/dbraw/zinc/14/03/26/563140326.db2.gz GMPUIYHDZUUZHZ-FDAWAROLSA-N 0 0 429.441 7.354 1 30 IKEFRN CCCCCCCCNc1c2cc(C)ccc2n(CC)c2nc(-c3ccccc3)nc(=O)c1-2 ZINC000049872163 563140493 /nfs/dbraw/zinc/14/04/93/563140493.db2.gz PJPOLGCLTNGLBR-UHFFFAOYSA-N 0 0 442.607 6.664 1 30 IKEFRN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000049878481 563140653 /nfs/dbraw/zinc/14/06/53/563140653.db2.gz MEIJIKXWOMTKCH-SDNRFBISSA-N 0 0 428.657 5.657 1 30 IKEFRN CCCCN(CCCC)C(Nc1cccc(Cl)c1Cl)=[NH+]c1ccc(C#N)cc1[O-] ZINC000052996085 563140902 /nfs/dbraw/zinc/14/09/02/563140902.db2.gz BDSJCLSFDUARDQ-UHFFFAOYSA-N 0 0 433.383 6.572 1 30 IKEFRN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000053229640 563141398 /nfs/dbraw/zinc/14/13/98/563141398.db2.gz VMYOGOXDZGRSDC-XNTDXEJSSA-N 0 0 429.863 5.997 1 30 IKEFRN CCOc1cc(C#N)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc21 ZINC000053229638 563141404 /nfs/dbraw/zinc/14/14/04/563141404.db2.gz UYFPWBVRLOHNJA-UHFFFAOYSA-N 0 0 441.878 5.961 1 30 IKEFRN CC1=CC(=O)C[C@H]2[C@](C)(CCC3=CCOC3=O)[C@H](COCc3ccc(F)cc3)CC[C@]12C ZINC000053242892 563141484 /nfs/dbraw/zinc/14/14/84/563141484.db2.gz NNIQBVZVYGUHBR-ZEJPXBKLSA-N 0 0 440.555 5.564 1 30 IKEFRN C=C1[C@H](OC(C)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O ZINC000053313562 563142098 /nfs/dbraw/zinc/14/20/98/563142098.db2.gz SJLYWQVJQJFQKI-RCAHKWKJSA-N 0 0 448.600 5.158 1 30 IKEFRN Cc1cccc(NC(=O)O/N=C(/[C@@H](Cc2ccccc2)C2CCCCC2)C2CCCCC2)c1 ZINC000058506125 563143670 /nfs/dbraw/zinc/14/36/70/563143670.db2.gz PDFASNFTXNZKLG-COHOHZFKSA-N 0 0 446.635 7.919 1 30 IKEFRN COC(=O)[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000058503363 563143714 /nfs/dbraw/zinc/14/37/14/563143714.db2.gz LTTLIRHGLXHJJP-CNMDJWEVSA-N 0 0 428.657 6.606 1 30 in-vitro IKEFRN CCCCCCCCCCCCN1[C@@H](CC(C)=O)c2cc(F)cc(F)c2S1(=O)=O ZINC000059932548 563146893 /nfs/dbraw/zinc/14/68/93/563146893.db2.gz JXHIBEYCMVAXAG-NRFANRHFSA-N 0 0 429.573 5.910 3 30 IKEFRN Cc1ccc(F)cc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1 ZINC000061907499 563148822 /nfs/dbraw/zinc/14/88/22/563148822.db2.gz OUBPUBHBMAQXBE-UHFFFAOYSA-N 0 0 445.338 5.492 3 30 IKEFRN CCCCCCCCC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000064274661 563152516 /nfs/dbraw/zinc/15/25/16/563152516.db2.gz DCMASEXZHXJMLA-JOCHJYFZSA-N 0 0 446.513 6.352 1 30 IKEFRN COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000064256519 563152548 /nfs/dbraw/zinc/15/25/48/563152548.db2.gz BJCZTEUDQLRHIM-UNOMPAQXSA-N 0 0 449.459 5.053 1 30 IKEFRN CCCCCCCCCc1ccc(-c2cccc([C@]3(O)NC(=O)c4cnccc43)c2)cc1 ZINC000064415825 563152883 /nfs/dbraw/zinc/15/28/83/563152883.db2.gz GGFIWIATBNCHQX-MUUNZHRXSA-N 0 0 428.576 5.979 1 30 IKEFRN CCCCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC ZINC000064426525 563152965 /nfs/dbraw/zinc/15/29/65/563152965.db2.gz RFARZHKKCWNFBU-MKICQXMISA-N 0 0 438.520 5.233 1 30 IKEFRN Cc1ccsc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Br)cc1 ZINC000064503608 563153883 /nfs/dbraw/zinc/15/38/83/563153883.db2.gz UCWDLLAEPCJIQQ-UDWIEESQSA-N 0 0 447.394 7.115 1 30 IKEFRN CCOc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1OC ZINC000064503935 563153886 /nfs/dbraw/zinc/15/38/86/563153886.db2.gz OODSNFMCUFOZNU-LFVJCYFKSA-N 0 0 438.976 7.072 1 30 IKEFRN Cc1ccc(CS(=O)(=O)/C(=C/c2cc(C)ccc2C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064510366 563153981 /nfs/dbraw/zinc/15/39/81/563153981.db2.gz BONPKYGTJUPLKN-BUVRLJJBSA-N 0 0 438.976 6.104 1 30 IKEFRN COc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064516595 563154289 /nfs/dbraw/zinc/15/42/89/563154289.db2.gz NNTKWYYKTFBZHG-DEDYPNTBSA-N 0 0 432.950 5.416 1 30 IKEFRN Cc1ccc(S(=O)(=O)/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064521290 563154309 /nfs/dbraw/zinc/15/43/09/563154309.db2.gz VULZGRXWUSSOSH-KGENOOAVSA-N 0 0 431.340 6.000 1 30 IKEFRN CN(C)c1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064521261 563154310 /nfs/dbraw/zinc/15/43/10/563154310.db2.gz QLXFNUVTZJOBCB-HZHRSRAPSA-N 0 0 425.956 6.702 1 30 IKEFRN CCCCCCCCCCCCNc1ccc(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000064540023 563155154 /nfs/dbraw/zinc/15/51/54/563155154.db2.gz ARNOEAIEFJBNJV-SVBPBHIXSA-N 0 0 440.071 8.659 1 30 IKEFRN CCCCCCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000064540020 563155165 /nfs/dbraw/zinc/15/51/65/563155165.db2.gz ARNOEAIEFJBNJV-KAYWLYCHSA-N 0 0 440.071 8.659 1 30 IKEFRN CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(OC)c3)ccc21 ZINC000064541030 563155328 /nfs/dbraw/zinc/15/53/28/563155328.db2.gz NEPXZIQLNWQNTL-UHFFFAOYSA-N 0 0 448.651 7.088 1 30 IKEFRN CCCCCCCCn1cc(CC(=O)N2CCCC2)c2cc(-c3cccc(C)c3)ccc21 ZINC000064548953 563155531 /nfs/dbraw/zinc/15/55/31/563155531.db2.gz VAGOXPOVHTYJHF-UHFFFAOYSA-N 0 0 430.636 7.142 1 30 IKEFRN CN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064553160 563155840 /nfs/dbraw/zinc/15/58/40/563155840.db2.gz LMAOLTCJUKJMHP-HZHRSRAPSA-N 0 0 442.411 7.217 1 30 IKEFRN CCCCCCCCCC/C=C\CCCCCCCCc1cc(=O)c2ccccc2n1C ZINC000066101179 563158293 /nfs/dbraw/zinc/15/82/93/563158293.db2.gz WVPMOTJNCDQHKG-SEYXRHQNSA-N 0 0 437.712 8.899 1 30 IKEFRN C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1ccnc1 ZINC000066101563 563158384 /nfs/dbraw/zinc/15/83/84/563158384.db2.gz GSSRHUQSZRAIFE-JWAKRVLXSA-N 0 0 436.726 5.786 1 30 IKEFRN COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(-c4ccccc4)o3)c(OC)c2)cc1 ZINC000066252471 563160204 /nfs/dbraw/zinc/16/02/04/563160204.db2.gz VWABHMNLYUOSIZ-RIYZIHGNSA-N 0 0 442.471 5.229 1 30 IKEFRN N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccco3)ccc12 ZINC000066259443 563160498 /nfs/dbraw/zinc/16/04/98/563160498.db2.gz GRAWSTNUDRSLLQ-UHFFFAOYSA-N 0 0 433.265 5.458 1 30 IKEFRN CCCCCCCCC1=NC(=O)N=C1CCCCCCCC(=O)OCCO[N+](=O)[O-] ZINC000066259287 563160504 /nfs/dbraw/zinc/16/05/04/563160504.db2.gz HMKKHVVTWVQZHD-UHFFFAOYSA-N 0 0 425.526 5.235 1 30 IKEFRN CC(=O)/C=C/c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c(N)cc2[N+](=O)[O-])c(C)c1 ZINC000066263000 563160896 /nfs/dbraw/zinc/16/08/96/563160896.db2.gz GNQWZCYQKLCRAC-SNAWJCMRSA-N 0 0 442.475 5.804 1 30 IKEFRN N#Cc1c2c(sc1N1C(=S)N=C(c3ccccc3)O[C@@H]1c1ccccc1)CCCC2 ZINC000066263237 563160905 /nfs/dbraw/zinc/16/09/05/563160905.db2.gz YVMUQBKDBUGJMG-JOCHJYFZSA-N 0 0 429.570 5.766 1 30 IKEFRN O=C1/C(=C/c2cccc(C(F)(F)F)c2F)CCC/C1=C\c1cccc(C(F)(F)F)c1F ZINC000066263428 563160908 /nfs/dbraw/zinc/16/09/08/563160908.db2.gz ITFAZLKDLZWFNS-WFYKWJGLSA-N 0 0 446.337 7.222 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C ZINC000066262654 563160915 /nfs/dbraw/zinc/16/09/15/563160915.db2.gz IWSQIMKLMWQADE-MOKAYLCWSA-N 0 0 428.657 5.849 1 30 in-vitro IKEFRN C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000071280652 563161399 /nfs/dbraw/zinc/16/13/99/563161399.db2.gz GPEWLGXPSCQRSE-ULJHMMPZSA-N 0 0 438.951 7.168 1 30 IKEFRN Cc1ccc(Oc2ccc(/C=N/n3c(=O)c4ccccc4nc3-c3ccccc3)cc2)cc1 ZINC000071315991 563161920 /nfs/dbraw/zinc/16/19/20/563161920.db2.gz PCAUAHYJHANSHS-VUTHCHCSSA-N 0 0 431.495 6.046 1 30 IKEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2)cc1 ZINC000071329088 563162271 /nfs/dbraw/zinc/16/22/71/563162271.db2.gz YTPAJSNKLJBVDY-RWPWKDLBSA-N 0 0 428.488 5.536 1 30 IKEFRN C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](OC(=O)NCCCCC)CC[C@@](C)(O)[C@@H]2O1 ZINC000071329954 563162323 /nfs/dbraw/zinc/16/23/23/563162323.db2.gz LUTXCNBKXGDNAJ-ZYRXRKCNSA-N 0 0 433.633 5.385 1 30 IKEFRN C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2Oc2c(F)c(F)cc(F)c2F)CC(C)(C)C1 ZINC000072101612 563162707 /nfs/dbraw/zinc/16/27/07/563162707.db2.gz NRIPBLDMZSXCSA-NEPJUHHUSA-N 0 0 425.426 5.371 1 30 IKEFRN CCCCCCCCc1cc(CCCCCC)[nH]c1/C=C1\N=C(c2ccc[nH]2)C=C1OC ZINC000072106021 563162995 /nfs/dbraw/zinc/16/29/95/563162995.db2.gz AWWNFOYOOSEOCZ-OOAXWGSJSA-N 0 0 435.656 7.743 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3cc(-c4ccco4)n[nH]3)ccc2Cl)c1 ZINC000072109312 563163252 /nfs/dbraw/zinc/16/32/52/563163252.db2.gz OCABMICVVJLNTB-UHFFFAOYSA-N 0 0 426.259 6.219 1 30 IKEFRN CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000072142885 563164856 /nfs/dbraw/zinc/16/48/56/563164856.db2.gz FCZZRLFZEPODNK-COOPMVRXSA-N 0 0 434.515 5.094 1 30 IKEFRN Cc1ccc([C@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072171964 563165007 /nfs/dbraw/zinc/16/50/07/563165007.db2.gz GYTDNAPSBMETBY-FCHUYYIVSA-N 0 0 425.440 5.325 1 30 IKEFRN Cc1ccc([C@H]2C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072171962 563165055 /nfs/dbraw/zinc/16/50/55/563165055.db2.gz GYTDNAPSBMETBY-FGZHOGPDSA-N 0 0 425.440 5.325 1 30 IKEFRN COc1cc([C@@H](CC=C(C)C)OC(=O)/C=C/c2ccccc2)c(OC)c2c1C(=O)C=CC2=O ZINC000072178280 563166205 /nfs/dbraw/zinc/16/62/05/563166205.db2.gz SYKRUESNURUYTM-DAXPHYLKSA-N 0 0 446.499 5.293 1 30 IKEFRN O/N=C(\NCc1cc(F)cc(F)c1)c1cccnc1Oc1ccc2oc3ccccc3c2c1 ZINC000072181399 563167253 /nfs/dbraw/zinc/16/72/53/563167253.db2.gz PBYWMLIAVUNYNK-UHFFFAOYSA-N 0 0 445.425 5.977 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072182081 563167301 /nfs/dbraw/zinc/16/73/01/563167301.db2.gz OBPBRPPIEQUGCQ-LJQANCHMSA-N 0 0 428.319 5.902 1 30 IKEFRN Cc1ccc(/C(=N/O)NCc2c(F)cccc2F)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072182979 563167566 /nfs/dbraw/zinc/16/75/66/563167566.db2.gz DIXXIKYECVJBNA-UHFFFAOYSA-N 0 0 438.261 5.693 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)ccc2F)cc1C ZINC000072183234 563167590 /nfs/dbraw/zinc/16/75/90/563167590.db2.gz JGTRBEGVJNNKEG-UHFFFAOYSA-N 0 0 429.492 5.416 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1C ZINC000072183673 563167664 /nfs/dbraw/zinc/16/76/64/563167664.db2.gz RMGZFSJHGIRNQM-YJLUDRMNSA-N 0 0 425.598 5.861 1 30 IKEFRN C[C@@H]1C[C@@H](N/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC(C)(C)C1 ZINC000072183746 563167684 /nfs/dbraw/zinc/16/76/84/563167684.db2.gz NQDCYMSGJVCFLB-DGCLKSJQSA-N 0 0 425.426 5.371 1 30 IKEFRN C=CCN1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc3oc4ccccc4c3c2)CC1 ZINC000072185638 563168079 /nfs/dbraw/zinc/16/80/79/563168079.db2.gz DGMQCSMDAARKSX-FVDSYPCUSA-N 0 0 442.519 5.021 1 30 IKEFRN Cc1cc(C)cc(CN/C(=N\O)c2ccc(C)nc2Oc2cc(Cl)ccc2Cl)c1 ZINC000072185359 563168095 /nfs/dbraw/zinc/16/80/95/563168095.db2.gz IVYLOXXBIVLORU-UHFFFAOYSA-N 0 0 430.335 6.032 1 30 IKEFRN O/N=C(\NCc1cc(F)cc(F)c1)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 ZINC000072185878 563168195 /nfs/dbraw/zinc/16/81/95/563168195.db2.gz JFJVIDJXHRJLKD-UHFFFAOYSA-N 0 0 445.425 5.977 1 30 IKEFRN CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C=CC(=O)C4(C)C)C[C@@]35CC[C@]12C ZINC000072940793 563168530 /nfs/dbraw/zinc/16/85/30/563168530.db2.gz AZZAVZSMRIUOIL-GBZKQWGVSA-N 0 0 436.680 7.332 1 30 IKEFRN Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1ccc(Br)cc1 ZINC000073138382 563168698 /nfs/dbraw/zinc/16/86/98/563168698.db2.gz PGQITHTTWMLSHR-UHFFFAOYSA-N 0 0 429.321 5.520 1 30 IKEFRN O=C(/C(=C\c1ccccc1Cl)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 ZINC000073274020 563171607 /nfs/dbraw/zinc/17/16/07/563171607.db2.gz MTQTZKYAAKOIIW-KGENOOAVSA-N 0 0 431.340 5.832 1 30 IKEFRN N#C[C@H](c1csc2ccccc21)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073294868 563171979 /nfs/dbraw/zinc/17/19/79/563171979.db2.gz XPJHKJKHSQWTLQ-HXUWFJFHSA-N 0 0 441.943 5.968 1 30 IKEFRN N#C[C@@H](c1coc2ccccc21)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073314929 563172438 /nfs/dbraw/zinc/17/24/38/563172438.db2.gz LVGRLWVROPWLPG-FQEVSTJZSA-N 0 0 425.875 5.500 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccn2)cc1 ZINC000082153234 563173458 /nfs/dbraw/zinc/17/34/58/563173458.db2.gz BRLDBXXYUPMDLY-WBTOJMKCSA-N 0 0 427.500 5.574 1 30 IKEFRN C=C(C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C ZINC000082154651 563173535 /nfs/dbraw/zinc/17/35/35/563173535.db2.gz XBRFAHRUYQHJIX-WZJQXFIWSA-N 0 0 442.728 6.996 1 30 in-vitro IKEFRN Clc1ccc2nc(NN=Cc3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 ZINC000082158252 563173992 /nfs/dbraw/zinc/17/39/92/563173992.db2.gz PAVHMKWZOHGGSB-BHGWPJFGSA-N 0 0 448.762 7.495 1 30 IKEFRN CCCCC[C@@H]1C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000082158465 563174017 /nfs/dbraw/zinc/17/40/17/563174017.db2.gz FVDKCKOHNNPJHS-HSZRJFAPSA-N 0 0 446.547 5.205 1 30 IKEFRN NC1=C(C(=O)c2c[nH]c3ccccc23)[C@@H](c2ccc(F)cc2)c2c(ccc3ccccc32)O1 ZINC000084687250 563175641 /nfs/dbraw/zinc/17/56/41/563175641.db2.gz UBHYCKGBYMGBGZ-DEOSSOPVSA-N 0 0 434.470 6.038 1 30 IKEFRN CCCCCCCNC(=O)c1ccc2c(ccc(OC(=O)N(C)C)c2Br)c1 ZINC000084687493 563175793 /nfs/dbraw/zinc/17/57/93/563175793.db2.gz SNTXDCAUFNZZBA-UHFFFAOYSA-N 0 0 435.362 5.363 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](C)c1ccc(O)c(OC)c1 ZINC000084704024 563176579 /nfs/dbraw/zinc/17/65/79/563176579.db2.gz PDSONJCLOSGFGI-RGPPVUSESA-N 0 0 431.661 7.616 1 30 IKEFRN Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Oc1ccc(C#N)cc1 ZINC000084709188 563177100 /nfs/dbraw/zinc/17/71/00/563177100.db2.gz ZJHYNWKIDHLGTH-UHFFFAOYSA-N 0 0 445.828 6.975 1 30 IKEFRN CCOS(=O)(=O)/C=C/c1ccc(OCCCNc2nc(-c3ccccc3)cs2)cc1 ZINC000084732406 563178750 /nfs/dbraw/zinc/17/87/50/563178750.db2.gz OBKNYNVUBDJCJJ-DTQAZKPQSA-N 0 0 444.578 5.028 1 30 IKEFRN CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2csc(-c3ccccc3)n2)cc1 ZINC000084741162 563179100 /nfs/dbraw/zinc/17/91/00/563179100.db2.gz OKUXXATYQVKWDN-SAPNQHFASA-N 0 0 443.590 5.549 1 30 IKEFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccc(C#N)cc1 ZINC000095553358 563181019 /nfs/dbraw/zinc/18/10/19/563181019.db2.gz JFUSAIYRWWTYFO-UHFFFAOYSA-N 0 0 445.563 5.441 1 30 IKEFRN CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000095562753 563182760 /nfs/dbraw/zinc/18/27/60/563182760.db2.gz OPIJRMKRZTVOMM-QYDIFEFTSA-N 0 0 448.688 6.583 1 30 IKEFRN CCCCCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC ZINC000095563466 563182936 /nfs/dbraw/zinc/18/29/36/563182936.db2.gz OOCIFHOLSPZLJQ-NRFANRHFSA-N 0 0 426.601 7.097 1 30 IKEFRN C[C@@H](NS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc32)c1)c1ccccc1 ZINC000095571745 563184572 /nfs/dbraw/zinc/18/45/72/563184572.db2.gz SBLNAXUKAFTZPX-WNIQNGNASA-N 0 0 430.529 5.336 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@@]1(=O)CCCC(C(=O)OC)=C(C)O1 ZINC000095572838 563184904 /nfs/dbraw/zinc/18/49/04/563184904.db2.gz QMCPDNBHYPGXNA-PMERELPUSA-N 0 0 444.593 7.935 1 30 IKEFRN C[C@H](NS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc21)c1ccccc1 ZINC000095573402 563185029 /nfs/dbraw/zinc/18/50/29/563185029.db2.gz KMAJKSFQPZXKBL-WYZSWBMLSA-N 0 0 430.529 5.336 1 30 IKEFRN N#Cc1c2ncc(CC(F)(F)F)n2ccc1-c1ccc(NC2CCOCC2)c(Cl)c1 ZINC000095574718 563185426 /nfs/dbraw/zinc/18/54/26/563185426.db2.gz BBNKDZBMZPPMNB-UHFFFAOYSA-N 0 0 434.849 5.222 1 30 IKEFRN CCCCCCCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000095580341 563187285 /nfs/dbraw/zinc/18/72/85/563187285.db2.gz PKPMKVLHGZEUSZ-MFKATJNZSA-N 0 0 436.636 6.222 1 30 IKEFRN N#Cc1cc(S(=O)(=O)Nc2ncccc2F)ccc1Oc1ccccc1-c1ccccc1 ZINC000095580818 563187377 /nfs/dbraw/zinc/18/73/77/563187377.db2.gz WXUQKLJNZHEYRV-UHFFFAOYSA-N 0 0 445.475 5.352 1 30 IKEFRN CCCCCCCCCCOCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 ZINC000095583361 563188289 /nfs/dbraw/zinc/18/82/89/563188289.db2.gz ZTEGYYWFJAGWJQ-PKTZIBPZSA-N 0 0 448.604 5.139 1 30 IKEFRN N#Cc1c(OCc2ccccc2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000095589782 563189836 /nfs/dbraw/zinc/18/98/36/563189836.db2.gz ONYCLHQTWLSTKK-UHFFFAOYSA-N 0 0 443.959 6.540 1 30 IKEFRN CCCCCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095591708 563190356 /nfs/dbraw/zinc/19/03/56/563190356.db2.gz CJVPHNPCSUXKOD-PMERELPUSA-N 0 0 434.598 5.636 1 30 IKEFRN CCOc1ccc2[nH]c(=NC(=CC(=O)c3ccc(Br)cc3)SC)sc2c1 ZINC000095593389 563190709 /nfs/dbraw/zinc/19/07/09/563190709.db2.gz CXNTXKJYIUACIM-WOJGMQOQSA-N 0 0 449.395 5.957 1 30 IKEFRN Cc1ccc([C@@H]2Cc3c(c(-c4ccc(Br)cc4)c(C#N)c(N)c3C#N)S2)cc1 ZINC000095602263 563193097 /nfs/dbraw/zinc/19/30/97/563193097.db2.gz ZDOIFEXXOGNGBK-FQEVSTJZSA-N 0 0 446.373 6.140 1 30 IKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c(OC)cccc2OC)cc1 ZINC000095608410 563194263 /nfs/dbraw/zinc/19/42/63/563194263.db2.gz WSGQCYRBKWRLAD-FOCLMDBBSA-N 0 0 425.484 5.824 1 30 IKEFRN CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1-3 ZINC000096903306 563197527 /nfs/dbraw/zinc/19/75/27/563197527.db2.gz UJPSWAFMQZKQBA-NTEUORMPSA-N 0 0 434.539 6.523 1 30 IKEFRN COc1ccc(C(=O)c2ccccc2)c(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)c1 ZINC000096928899 563198507 /nfs/dbraw/zinc/19/85/07/563198507.db2.gz HNLNLNLSIOVWIQ-UHFFFAOYSA-N 0 0 436.471 5.432 1 30 IKEFRN COc1ccc(OC)c(/C=C/C(=O)/C=C/c2ccc(Oc3ncnc4ccccc43)cc2)c1 ZINC000096932592 563198863 /nfs/dbraw/zinc/19/88/63/563198863.db2.gz YZAKUAXRFJDYAD-CRALUGIISA-N 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426.468 5.585 1 30 IKEFRN CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(=O)C3CC3)c3c2OC(C)(C)C=C3)cc1 ZINC000096940311 563200161 /nfs/dbraw/zinc/20/01/61/563200161.db2.gz RYIUBJXFQCPKNR-OQLLNIDSSA-N 0 0 445.559 5.929 1 30 IKEFRN CCCCCCCCCCCCCCCCN1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 ZINC000367722009 569287734 /nfs/dbraw/zinc/28/77/34/569287734.db2.gz RIEYMXYSURCKFW-ANYBSYGZSA-N 0 0 444.707 9.537 1 30 IKEFRN CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085552738 571782054 /nfs/dbraw/zinc/78/20/54/571782054.db2.gz HITOYGLMAFIRNI-YSESTWPTSA-O 0 0 426.662 6.464 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCC ZINC000086050733 571794856 /nfs/dbraw/zinc/79/48/56/571794856.db2.gz UQSRQSQPEYAPQO-VSGBNLITSA-N 0 0 426.770 9.110 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCCC ZINC000086046394 571794890 /nfs/dbraw/zinc/79/48/90/571794890.db2.gz IEHFWLFCKJUZHC-VMPREFPWSA-N 0 0 440.797 9.501 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C ZINC000086051762 571794938 /nfs/dbraw/zinc/79/49/38/571794938.db2.gz HWDHIBLILCSTPN-UHFFFAOYSA-N 0 0 436.809 10.984 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCO ZINC000100773874 571818990 /nfs/dbraw/zinc/81/89/90/571818990.db2.gz MTWCAGHCNATHOT-NDEPHWFRSA-N 0 0 426.770 9.112 1 30 endogenous,in-man IKEFRN CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937100 571847088 /nfs/dbraw/zinc/84/70/88/571847088.db2.gz ICFXJOAKQGDRCT-RGNXSHSFSA-N 0 0 428.701 7.204 1 30 endogenous,in-man IKEFRN CC[C@@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937171 571847634 /nfs/dbraw/zinc/84/76/34/571847634.db2.gz XWLHFTUCQDCSTJ-JJZJDBDPSA-N 0 0 444.700 6.175 1 30 endogenous,in-man IKEFRN C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C ZINC000256427868 571857998 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ZINC000053174590 291396472 /nfs/dbraw/zinc/39/64/72/291396472.db2.gz HWYZDQMASKCQDN-HXUWFJFHSA-N 0 0 430.585 5.509 1 30 biogenic,in-vitro IKEFRN CC1(C)CC[C@]2(C=O)CC=C3[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 ZINC000095913785 291399002 /nfs/dbraw/zinc/39/90/02/291399002.db2.gz RHBOPTJMQZOWFF-TXDRVBISSA-N 0 0 426.685 6.958 1 30 biogenic,in-vitro IKEFRN CCCCCC/C=C\CCCC[C@H](CC[NH3+])[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505792 291402026 /nfs/dbraw/zinc/40/20/26/291402026.db2.gz IWYCQTVSKHOJKZ-QDLZTLJNSA-N 0 0 445.688 6.369 1 30 biogenic,in-vitro IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@H](O)[C@]3(C)CC[C@]12C ZINC000066112069 291400211 /nfs/dbraw/zinc/40/02/11/291400211.db2.gz QIRUFAFQGKOTKA-MOBOCVKKSA-N 0 0 436.592 5.393 1 30 biogenic,in-vitro IKEFRN C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)C[C@H](O)[C@@]2(C)C[C@H]2O[C@]21C ZINC000070455612 291408941 /nfs/dbraw/zinc/40/89/41/291408941.db2.gz MGMHZMXSQXUWHL-RJFBUEJJSA-N 0 0 444.700 5.817 1 30 biogenic,in-vitro IKEFRN C=C1CC[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 ZINC000059588510 518665599 /nfs/dbraw/zinc/66/55/99/518665599.db2.gz XWMMEBCFHUKHEX-NJBACESGSA-N 0 0 426.729 8.025 1 30 biogenic,in-vitro IKEFRN Cc1ccc(/N=C2/C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C\c2ccc(Cl)cc2)cc1 ZINC000096129932 525969200 /nfs/dbraw/zinc/96/92/00/525969200.db2.gz QMQNOQWCKYAACP-YYKFNBSTSA-N 0 0 445.979 6.105 1 30 IKEFRN C=C(CC[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)C(C)C ZINC000253641653 574421814 /nfs/dbraw/zinc/42/18/14/574421814.db2.gz RHQVURMSSJFKAS-NYVXJLBWSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN C=C(C)[C@@H](C)CC[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 ZINC000256456163 574422582 /nfs/dbraw/zinc/42/25/82/574422582.db2.gz RTLYBAROICXXTM-BTEZBNCQSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C ZINC000256427901 574422416 /nfs/dbraw/zinc/42/24/16/574422416.db2.gz KPJORADNAXEBEZ-WKUDXTRKSA-N 0 0 426.729 8.479 1 30 endogenous,in-man IKEFRN CC[C@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000256443530 574422482 /nfs/dbraw/zinc/42/24/82/574422482.db2.gz MEWYFWRPPPAWSI-YRWPTSQXSA-N 0 0 426.685 7.124 1 30 endogenous,in-man IKEFRN C[C@@H]1CC[C@]2(C=O)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]2[C@H]1C ZINC000095912134 560057572 /nfs/dbraw/zinc/05/75/72/560057572.db2.gz VLFUANNVMXKBPF-HGBZRQGGSA-N 0 0 440.712 7.204 1 30 biogenic,in-vitro IKEFRN CC[C@H](/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CCO ZINC000085625193 560069454 /nfs/dbraw/zinc/06/94/54/560069454.db2.gz WVSUNCWZMOZTCJ-ZISLFAKRSA-N 0 0 436.592 5.771 1 30 biogenic,in-vitro IKEFRN C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000034310424 560087332 /nfs/dbraw/zinc/08/73/32/560087332.db2.gz LZXVZTSHGYUWRT-YMWLQLAQSA-N 0 0 438.696 7.412 1 30 biogenic,in-vitro IKEFRN CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C ZINC000014709656 571720870 /nfs/dbraw/zinc/72/08/70/571720870.db2.gz PJAPZIZSFGWFOQ-XDQLOINDSA-N 0 0 446.675 8.083 1 30 endogenous,in-man IKEFRN CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C ZINC000014709653 571720969 /nfs/dbraw/zinc/72/09/69/571720969.db2.gz PJAPZIZSFGWFOQ-KQGALUHUSA-N 0 0 446.675 8.083 1 30 endogenous,in-man IKEFRN O=C(c1ccccc1)c1ccc(-n2c3ccccc3c3ccc4c(c32)C(=O)C=CC4=O)cc1 ZINC000001655851 562924032 /nfs/dbraw/zinc/92/40/32/562924032.db2.gz RJQNGGVSKXKZSI-UHFFFAOYSA-N 0 0 427.459 5.950 1 30 IKEFRN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cccc(F)c1F ZINC000002022635 562925634 /nfs/dbraw/zinc/92/56/34/562925634.db2.gz BVEVCGYFZMBDHV-UHFFFAOYSA-N 0 0 435.274 5.440 1 30 IKEFRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000002788616 562930149 /nfs/dbraw/zinc/93/01/49/562930149.db2.gz NFQXSZFEIROKRM-FHJRKMICSA-N 0 0 449.522 5.989 1 30 IKEFRN Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)C(C)(C)C)cc4)o3)cc21 ZINC000003595502 562936709 /nfs/dbraw/zinc/93/67/09/562936709.db2.gz ZDMTZWXBWWRJSB-UHFFFAOYSA-N 0 0 427.508 5.111 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](C)[C@@H]1O ZINC000003916996 562939274 /nfs/dbraw/zinc/93/92/74/562939274.db2.gz PSWKLSOBPNHZSY-FQJGWPOGSA-N 0 0 430.673 5.951 1 30 IKEFRN O=C(C=Cc1ccc(OCc2ccccc2)cc1)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000003933938 562939445 /nfs/dbraw/zinc/93/94/45/562939445.db2.gz RVDDWJUTQXPSOJ-RLMNYEENSA-N 0 0 443.524 5.056 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)[C@@H](C)[C@H]1O ZINC000003941246 562939615 /nfs/dbraw/zinc/93/96/15/562939615.db2.gz PSWKLSOBPNHZSY-CPGPASNFSA-N 0 0 430.673 5.951 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000003949215 562939788 /nfs/dbraw/zinc/93/97/88/562939788.db2.gz QPTWRYOQVNBAPE-MWIOODTKSA-N 0 0 430.673 5.951 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3)C(C)C ZINC000004095753 562941721 /nfs/dbraw/zinc/94/17/21/562941721.db2.gz MMNYKQIDRZNIKT-AUCMXNRHSA-N 0 0 426.729 8.335 1 30 in-vitro IKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)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 ZINC000005158350 562943857 /nfs/dbraw/zinc/94/38/57/562943857.db2.gz FELCJAPFJOPHSD-PGROKZIJSA-N 0 0 440.712 7.204 1 30 IKEFRN COc1ccc(/N=N/C(=N\c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1 ZINC000005582776 562944294 /nfs/dbraw/zinc/94/42/94/562944294.db2.gz JERBJMMTWSSVPS-KVSFSVACSA-N 0 0 436.519 6.191 1 30 IKEFRN N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000005582249 562944303 /nfs/dbraw/zinc/94/43/03/562944303.db2.gz NMSNVNLTVZSUAG-QLYXXIJNSA-N 0 0 445.526 5.155 1 30 IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C ZINC000005823172 562944923 /nfs/dbraw/zinc/94/49/23/562944923.db2.gz QIRUFAFQGKOTKA-FSEQDHTQSA-N 0 0 436.592 5.393 1 30 IKEFRN COc1ccc(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC ZINC000006040811 562945993 /nfs/dbraw/zinc/94/59/93/562945993.db2.gz SSJWRCJDABBSEM-AGWLWAPNSA-N 0 0 434.576 5.798 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/O)CC[C@@]43C)[C@@H]1CC(=C\c1ccc([N+](=O)[O-])cc1)/C2=N\O ZINC000006041364 562946089 /nfs/dbraw/zinc/94/60/89/562946089.db2.gz DESWPBOUGFADNV-MSABATKVSA-N 0 0 449.551 6.211 1 30 IKEFRN Cc1cc(C)c(-c2cc([C@H](C)O/N=C\[C@@H](C)[C@H](OCc3ccccc3)C(C)C)on2)c(C)c1 ZINC000008035745 562948993 /nfs/dbraw/zinc/94/89/93/562948993.db2.gz KZAPMFXANJFWBO-GCABQENYSA-N 0 0 448.607 7.208 1 30 IKEFRN CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035746 562949011 /nfs/dbraw/zinc/94/90/11/562949011.db2.gz MWTCQRUHLHPMAV-PMVDBGLNSA-N 0 0 439.640 6.744 1 30 IKEFRN C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1 ZINC000008666711 562960503 /nfs/dbraw/zinc/96/05/03/562960503.db2.gz YBWXYRXUDPKOHU-UHFFFAOYSA-N 0 0 430.555 5.241 3 30 aggregator IKEFRN N#Cc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@H]2c2cccs2)c1 ZINC000009433572 562970925 /nfs/dbraw/zinc/97/09/25/562970925.db2.gz WKZANDWYWAODKM-ZEQRLZLVSA-N 0 0 441.556 5.482 1 30 IKEFRN N#Cc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1 ZINC000012403146 562981869 /nfs/dbraw/zinc/98/18/69/562981869.db2.gz FFINIPZGHSYYCL-UHFFFAOYSA-N 0 0 442.478 5.602 1 30 IKEFRN C(#C[C@@H]1CC[C@H]1C#Cc1ccc(-c2cccs2)s1)c1ccc(-c2cccs2)s1 ZINC000013383486 562985890 /nfs/dbraw/zinc/98/58/90/562985890.db2.gz AJDPUENWMJCJEF-ROUUACIJSA-N 0 0 432.660 7.696 1 30 IKEFRN COc1cc(CCCN(CCc2ccccc2)C(=S)NCCc2ccccc2)ccc1O ZINC000013487692 562989424 /nfs/dbraw/zinc/98/94/24/562989424.db2.gz RGILFXFPQZTYDK-UHFFFAOYSA-N 0 0 448.632 5.407 1 30 IKEFRN Cn1cncc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489057 562989778 /nfs/dbraw/zinc/98/97/78/562989778.db2.gz RAHJVTVWCZJSBE-UHFFFAOYSA-N 0 0 428.539 6.319 1 30 IKEFRN COc1cc(CC[C@H](Cc2ccccc2)OC(=S)NCCc2ccccc2)ccc1O ZINC000013489518 562989852 /nfs/dbraw/zinc/98/98/52/562989852.db2.gz DWRJLIFHCSPSNJ-HSZRJFAPSA-N 0 0 435.589 5.490 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 ZINC000013489601 562989970 /nfs/dbraw/zinc/98/99/70/562989970.db2.gz JRBAIZPPQGWCJN-RUZDIDTESA-N 0 0 439.906 5.185 1 30 IKEFRN Cn1cncc1[C@H](OCc1ncc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489605 562989973 /nfs/dbraw/zinc/98/99/73/562989973.db2.gz QMHTYBBGJXNNQH-RUZDIDTESA-N 0 0 439.906 5.185 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489612 562989995 /nfs/dbraw/zinc/98/99/95/562989995.db2.gz DYDSFPPSNIDLGG-VWLOTQADSA-N 0 0 439.906 5.185 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(-c2cccc(Cl)c2)n1)c1ccc(C#N)cc1 ZINC000013489592 562990009 /nfs/dbraw/zinc/99/00/09/562990009.db2.gz QXYYIUKVUKRLDO-VWLOTQADSA-N 0 0 439.906 5.185 1 30 IKEFRN C=C[C@H](O)CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1 ZINC000013490931 562990400 /nfs/dbraw/zinc/99/04/00/562990400.db2.gz CARRCRVNGYBTJP-FQEVSTJZSA-N 0 0 429.438 5.931 1 30 IKEFRN C=CC[C@H]1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013493629 562990920 /nfs/dbraw/zinc/99/09/20/562990920.db2.gz MIPUTBSSNQTOCB-QGZVFWFLSA-N 0 0 426.354 6.742 1 30 IKEFRN O=C1Cc2c3cc(C(F)(F)F)ccc3[nH]c2-c2cc(C#CC3(O)CCCCC3)ccc2N1 ZINC000013532055 562992187 /nfs/dbraw/zinc/99/21/87/562992187.db2.gz KDNLNRGFWZEMNV-UHFFFAOYSA-N 0 0 438.449 5.395 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554097 562993069 /nfs/dbraw/zinc/99/30/69/562993069.db2.gz XEYVAVWLDJJMQX-HHHXNRCGSA-N 0 0 429.483 5.008 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554096 562993075 /nfs/dbraw/zinc/99/30/75/562993075.db2.gz XEYVAVWLDJJMQX-MHZLTWQESA-N 0 0 429.483 5.008 1 30 IKEFRN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(O)c1O ZINC000013555556 562993137 /nfs/dbraw/zinc/99/31/37/562993137.db2.gz FAVQXHGBDVDUFM-QGZVFWFLSA-N 0 0 427.287 5.621 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013559186 562993751 /nfs/dbraw/zinc/99/37/51/562993751.db2.gz DNZCLSGCKHYXMM-AREMUKBSSA-N 0 0 440.453 5.415 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013559185 562993766 /nfs/dbraw/zinc/99/37/66/562993766.db2.gz DNZCLSGCKHYXMM-SANMLTNESA-N 0 0 440.453 5.415 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559155 562993786 /nfs/dbraw/zinc/99/37/86/562993786.db2.gz BHZQJRLCCBRETP-VWLOTQADSA-N 0 0 448.353 6.572 1 30 IKEFRN COc1ccc(-c2cc(C#N)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559177 562993790 /nfs/dbraw/zinc/99/37/90/562993790.db2.gz DRIXLVGOZDWKFA-MHZLTWQESA-N 0 0 434.499 5.145 1 30 IKEFRN COc1cccc(-c2cc(C=O)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559199 562993801 /nfs/dbraw/zinc/99/38/01/562993801.db2.gz OBUCNJQMVYNQBD-MHZLTWQESA-N 0 0 437.499 5.086 1 30 IKEFRN COc1cccc(-c2cc(Cl)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559159 562993805 /nfs/dbraw/zinc/99/38/05/562993805.db2.gz XLJZOXQSQVYZNS-SANMLTNESA-N 0 0 443.934 5.927 1 30 IKEFRN N#Cc1ccc([C@@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1 ZINC000013559216 562993838 /nfs/dbraw/zinc/99/38/38/562993838.db2.gz LFEQCNDTFILPLL-RUZDIDTESA-N 0 0 441.943 6.513 1 30 IKEFRN CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(Cl)cc(Cl)c2)C1=O ZINC000013559373 562993939 /nfs/dbraw/zinc/99/39/39/562993939.db2.gz WLQMUXXKNBMVCN-HXUWFJFHSA-N 0 0 425.333 5.033 1 30 IKEFRN COc1ccc(/N=C/c2cn(-c3ccc(OC)cc3)cc2/C=N/c2ccc(OC)cc2)cc1 ZINC000013583215 562994884 /nfs/dbraw/zinc/99/48/84/562994884.db2.gz XIHHTRFAFJNCHR-LPHFKDDMSA-N 0 0 439.515 6.004 1 30 IKEFRN COc1cc(Nc2c3sc(-c4ccccc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000013586613 562995422 /nfs/dbraw/zinc/99/54/22/562995422.db2.gz BZZYOJQOEXVZLP-UHFFFAOYSA-N 0 0 426.328 6.894 1 30 IKEFRN CC(C)c1cccc(C(C)C)c1NC(=O)C/C(CC(c1ccccc1)c1ccccc1)=N\O ZINC000013600139 562996738 /nfs/dbraw/zinc/99/67/38/562996738.db2.gz YDPXWWTXCJURFR-QLTSDVKISA-N 0 0 442.603 7.314 1 30 IKEFRN C=CC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C[C@H]1O ZINC000013602237 562996977 /nfs/dbraw/zinc/99/69/77/562996977.db2.gz MAMOVCIFGULFBN-HYEJOLTASA-N 0 0 428.745 8.271 1 30 IKEFRN C=CC[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@H]12 ZINC000013602240 562996991 /nfs/dbraw/zinc/99/69/91/562996991.db2.gz CBPPQWGYNXLKTA-WRDQYVKLSA-N 0 0 428.745 8.271 1 30 IKEFRN C=CC[C@@H]1[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O ZINC000013602247 562997005 /nfs/dbraw/zinc/99/70/05/562997005.db2.gz GSFDFZOSYZNZOA-GLTPQVNESA-N 0 0 428.745 8.271 1 30 IKEFRN CC(C)=CCC/C(C)=C/CCSCCC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000013605211 562997202 /nfs/dbraw/zinc/99/72/02/562997202.db2.gz FUEQTIAWBFDBLT-MVGXCZOHSA-N 0 0 432.758 9.213 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000013652059 562999298 /nfs/dbraw/zinc/99/92/98/562999298.db2.gz QPTWRYOQVNBAPE-HBODFSGFSA-N 0 0 430.673 5.951 1 30 IKEFRN N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Br)c1 ZINC000013704427 563001247 /nfs/dbraw/zinc/00/12/47/563001247.db2.gz LHFZHYTYWZEPBR-UHFFFAOYSA-N 0 0 443.304 5.426 1 30 IKEFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@H](C#N)c1ccccc1C ZINC000013732427 563001901 /nfs/dbraw/zinc/00/19/01/563001901.db2.gz SMJKLSTZJMPLQA-RUZDIDTESA-N 0 0 435.575 5.595 1 30 IKEFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@@H](C#N)c1cccc(C)c1 ZINC000013732430 563001906 /nfs/dbraw/zinc/00/19/06/563001906.db2.gz INLLWHSEZUODDS-VWLOTQADSA-N 0 0 435.575 5.595 1 30 IKEFRN COc1ccc(-c2nc(NC(=N)NC3CCCCC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735792 563002326 /nfs/dbraw/zinc/00/23/26/563002326.db2.gz DZOOICCCYHXCMR-UHFFFAOYSA-N 0 0 436.581 5.363 1 30 IKEFRN CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013737953 563002635 /nfs/dbraw/zinc/00/26/35/563002635.db2.gz CXOGVWIYGNWLIB-FIIPNDBVSA-N 0 0 436.434 5.239 1 30 IKEFRN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc([C@@]2(CCCCCC)CC2(Cl)Cl)cc1O ZINC000013819862 563009958 /nfs/dbraw/zinc/00/99/58/563009958.db2.gz WSOQRILWMPFFKN-YOSAUDMPSA-N 0 0 437.451 7.900 1 30 IKEFRN N#Cc1ccn2c(c1)c([C@H](O)c1ccc(Cl)cc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000013859743 563012419 /nfs/dbraw/zinc/01/24/19/563012419.db2.gz RWRNVILTVFTZNU-MUUNZHRXSA-N 0 0 434.926 6.880 1 30 IKEFRN C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)[C@@H]1C ZINC000013977485 563014077 /nfs/dbraw/zinc/01/40/77/563014077.db2.gz 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430.870 5.387 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC[S@](=O)c1ncc(-c2ccccn2)o1 ZINC000034803617 563087814 /nfs/dbraw/zinc/08/78/14/563087814.db2.gz XWPJRTRIXUOURK-ASYYJWOLSA-N 0 0 430.658 7.492 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccccc4)no3)ccc2Cl)c1 ZINC000034891661 563088478 /nfs/dbraw/zinc/08/84/78/563088478.db2.gz XEHZKPPJHGBGNP-UHFFFAOYSA-N 0 0 438.270 6.286 1 30 IKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1 ZINC000035125427 563089460 /nfs/dbraw/zinc/08/94/60/563089460.db2.gz DCQMPIDMQCHZDW-LFIBNONCSA-N 0 0 440.499 5.461 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1C[C@@H](O)/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000035259335 563089625 /nfs/dbraw/zinc/08/96/25/563089625.db2.gz QXSVGYIHTCMMOA-UDEUFLGDSA-N 0 0 444.744 7.840 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1C/C=C(\C)[C@H]1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)O1 ZINC000035259336 563089634 /nfs/dbraw/zinc/08/96/34/563089634.db2.gz WWFTURKYNBLKQQ-UDEUFLGDSA-N 0 0 426.729 8.886 1 30 IKEFRN 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/nfs/dbraw/zinc/10/77/13/563107713.db2.gz WUJURGXJYAVMBT-IPPBACCNSA-N 0 0 436.902 7.375 1 30 IKEFRN COc1cc(-c2c(C(C)C)cccc2C(C)C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 ZINC000040860447 563108043 /nfs/dbraw/zinc/10/80/43/563108043.db2.gz VOTVRUAOKKCDKI-SFHVURJKSA-N 0 0 442.607 6.027 1 30 IKEFRN CC(C)=C[C@H](O)C/C(C)=C/CCC(C)=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O ZINC000040861727 563108079 /nfs/dbraw/zinc/10/80/79/563108079.db2.gz OZNBGGKJHMIWEF-IPSCUTEFSA-N 0 0 426.597 6.244 1 30 IKEFRN C/C=C/C=C/C(=O)O/N=C/[C@H]1C(C)=NN(c2ccc(C)cc2)[C@@H]1Sc1ccc(F)cc1 ZINC000040862408 563108280 /nfs/dbraw/zinc/10/82/80/563108280.db2.gz AHJNZEJIBUZQFQ-AKEYIDBDSA-N 0 0 437.540 5.726 1 30 IKEFRN CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3cc(Br)ccc3c2)n1 ZINC000040872611 563109033 /nfs/dbraw/zinc/10/90/33/563109033.db2.gz NCUHDCPQQJNKFG-UHFFFAOYSA-N 0 0 447.296 5.237 1 30 IKEFRN CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Br)n1 ZINC000040872840 563109097 /nfs/dbraw/zinc/10/90/97/563109097.db2.gz KZWLHDRMNPBYHC-UHFFFAOYSA-N 0 0 447.296 5.237 1 30 IKEFRN CC(=O)N1c2ncccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(Cl)cc1Cl ZINC000040876137 563109410 /nfs/dbraw/zinc/10/94/10/563109410.db2.gz YRZAQCBBGOFXFW-FQEVSTJZSA-N 0 0 430.335 5.551 1 30 IKEFRN C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C ZINC000040878008 563109613 /nfs/dbraw/zinc/10/96/13/563109613.db2.gz LJBIXHWCFRRBCN-IHIDZKKCSA-N 0 0 442.728 7.306 1 30 in-vitro IKEFRN C[C@@H]1CC[C@]2(C=O)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]2[C@H]1C ZINC000040880160 563109727 /nfs/dbraw/zinc/10/97/27/563109727.db2.gz VLFUANNVMXKBPF-ZAPOICBTSA-N 0 0 440.712 7.204 1 30 IKEFRN Cc1c2cc[nH]c2ccc1Nc1c2cc(CCC(=O)N3CCCC3)sc2ncc1C#N ZINC000040917977 563111670 /nfs/dbraw/zinc/11/16/70/563111670.db2.gz AOEGOLJDNMUHTC-UHFFFAOYSA-N 0 0 429.549 5.256 1 30 IKEFRN Clc1cccc(CO/N=C2/c3cccc(Br)c3CC[C@H]2Cn2ccnc2)c1 ZINC000040918039 563111676 /nfs/dbraw/zinc/11/16/76/563111676.db2.gz WBKWECCRTHPSCY-WDGPBFJASA-N 0 0 444.760 5.483 1 30 IKEFRN CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc([N+](=O)[O-])c2ccccc12 ZINC000040919296 563112141 /nfs/dbraw/zinc/11/21/41/563112141.db2.gz DEELNHPAZIFZKZ-QOCHGBHMSA-N 0 0 429.567 5.666 1 30 IKEFRN C=C1CC[C@H]2[C@]3(C)C[C@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O ZINC000040934794 563112494 /nfs/dbraw/zinc/11/24/94/563112494.db2.gz SXNPXUJAUIINIU-ZZJUZBICSA-N 0 0 426.597 6.017 1 30 IKEFRN CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(N(C)C)c2ccccc12 ZINC000040934914 563112549 /nfs/dbraw/zinc/11/25/49/563112549.db2.gz AMKBEWIJKOTSFP-FLFQWRMESA-N 0 0 427.639 5.824 1 30 IKEFRN C=C[C@]1(C)CCC2=C(CC[C@H]3[C@](C)(COC(=O)[C@@H](C)CC)CC[C@H](O)[C@]23C)[C@@H]1OC(C)=O ZINC000040953424 563114268 /nfs/dbraw/zinc/11/42/68/563114268.db2.gz QKFZOHYVWBVZEU-CENPHFALSA-N 0 0 446.628 5.367 1 30 IKEFRN CCCCCCCCCCCCCCc1cc2cn([C@H]3CC[C@H](CO)O3)c(=O)nc2o1 ZINC000042784517 563115677 /nfs/dbraw/zinc/11/56/77/563115677.db2.gz LKAGNSXAKDKKSW-DHIUTWEWSA-N 0 0 432.605 5.903 1 30 IKEFRN CCCCCCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 ZINC000042784516 563115679 /nfs/dbraw/zinc/11/56/79/563115679.db2.gz LKAGNSXAKDKKSW-PKTZIBPZSA-N 0 0 432.605 5.903 1 30 IKEFRN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000042888217 563115913 /nfs/dbraw/zinc/11/59/13/563115913.db2.gz NQJHLHUBOAQIFS-UHFFFAOYSA-N 0 0 437.283 5.544 1 30 IKEFRN C=C(C)[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]5[C@@H](O)C[C@]43C)[C@@H]12 ZINC000042921473 563116169 /nfs/dbraw/zinc/11/61/69/563116169.db2.gz DSXMIKAVZFWLFV-PAPKCNLDSA-N 0 0 442.728 6.996 1 30 IKEFRN CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)OC(C)(C)C ZINC000042922858 563116171 /nfs/dbraw/zinc/11/61/71/563116171.db2.gz RXNGZFCASMDLGP-UHFFFAOYSA-N 0 0 425.654 6.275 1 30 in-vivo IKEFRN CCC[C@H](c1nnc(C)n1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043013827 563116651 /nfs/dbraw/zinc/11/66/51/563116651.db2.gz XBBPOZPLTBYZHN-OAQYLSRUSA-N 0 0 428.367 5.850 1 30 IKEFRN CC(C)C[C@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043025730 563117410 /nfs/dbraw/zinc/11/74/10/563117410.db2.gz FDKBEZMUANVMMK-OAQYLSRUSA-N 0 0 428.367 5.788 1 30 IKEFRN CCCCCCCCCCCCCC[C@@H](CNCC(=O)OCC)NC(=O)OC(C)(C)C ZINC000044265405 563121784 /nfs/dbraw/zinc/12/17/84/563121784.db2.gz KSYTXIPCXZXMFZ-QFIPXVFZSA-N 0 0 442.685 6.124 1 30 IKEFRN CCCCCC/C=C\CCCCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1 ZINC000043284838 563119802 /nfs/dbraw/zinc/11/98/02/563119802.db2.gz BTDLQTCNFBQTTP-HJWRWDBZSA-N 0 0 431.661 7.097 1 30 IKEFRN N#Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1 ZINC000043366191 563120189 /nfs/dbraw/zinc/12/01/89/563120189.db2.gz RIAHUZSRAVBANR-UHFFFAOYSA-N 0 0 428.214 5.041 1 30 IKEFRN C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCC)cc1 ZINC000043411815 563120271 /nfs/dbraw/zinc/12/02/71/563120271.db2.gz XRSONUYVKDYJPQ-KNTRCKAVSA-N 0 0 444.612 6.662 1 30 IKEFRN CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCc2cccnc2)cc1 ZINC000043411881 563120294 /nfs/dbraw/zinc/12/02/94/563120294.db2.gz ZHJNVVXSMYLVCS-DARPEHSRSA-N 0 0 437.624 7.528 1 30 IKEFRN CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C ZINC000043422779 563120324 /nfs/dbraw/zinc/12/03/24/563120324.db2.gz WDUHVGNSRNQNID-AREMUKBSSA-N 0 0 447.704 8.188 1 30 IKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@@H](O)CO)cc1 ZINC000043422724 563120325 /nfs/dbraw/zinc/12/03/25/563120325.db2.gz XCANRSKOWNXBGY-LULQDDRCSA-N 0 0 434.617 5.676 1 30 IKEFRN CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1 ZINC000043422723 563120339 /nfs/dbraw/zinc/12/03/39/563120339.db2.gz XCANRSKOWNXBGY-KRNATXNASA-N 0 0 434.617 5.676 1 30 IKEFRN CCCCCCCCCCCCCCC[C@](O)(CC(=O)[O-])CC(=O)OCC[NH+](C)C ZINC000043422640 563120342 /nfs/dbraw/zinc/12/03/42/563120342.db2.gz NWVMBFKKUFXQTB-DEOSSOPVSA-N 0 0 429.642 5.168 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC1=C(OC)[C@@H]([C@@H](O)CO)OC1=O ZINC000043427299 563120437 /nfs/dbraw/zinc/12/04/37/563120437.db2.gz GSFPLMMUECZSIS-FCHUYYIVSA-N 0 0 442.637 5.401 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)CN1C(=O)CS[C@@H]1c1ccccc1 ZINC000043470006 563120546 /nfs/dbraw/zinc/12/05/46/563120546.db2.gz MYXMZCZUIUOYNG-RUZDIDTESA-N 0 0 432.674 6.078 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000043491379 563120624 /nfs/dbraw/zinc/12/06/24/563120624.db2.gz XUVLWOMQFOJIDP-KTKRTIGZSA-N 0 0 442.688 7.499 1 30 IKEFRN CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000043569714 563120816 /nfs/dbraw/zinc/12/08/16/563120816.db2.gz KNBOUTIQZFCLKR-UPVQGACJSA-N 0 0 433.662 5.386 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)OCC)cc1 ZINC000043599243 563120966 /nfs/dbraw/zinc/12/09/66/563120966.db2.gz SDHHWOYXGPFJGK-UHFFFAOYSA-N 0 0 446.676 6.873 1 30 IKEFRN CCCCCCCCCCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 ZINC000043617329 563121025 /nfs/dbraw/zinc/12/10/25/563121025.db2.gz XSZZJEKZJVZDPF-UHFFFAOYSA-N 0 0 440.716 8.493 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H](C)O)NC(C)=O ZINC000043706210 563121189 /nfs/dbraw/zinc/12/11/89/563121189.db2.gz HUAQRDAJXAVEAH-RSXGOPAZSA-N 0 0 427.714 6.930 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[S@](C)=O)NC(C)=O ZINC000043706270 563121205 /nfs/dbraw/zinc/12/12/05/563121205.db2.gz YUYRNVUOLQZFTQ-SETSBSEESA-N 0 0 445.754 6.538 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[S@@](C)=O)NC(C)=O ZINC000043706273 563121244 /nfs/dbraw/zinc/12/12/44/563121244.db2.gz YUYRNVUOLQZFTQ-RNAHPLFWSA-N 0 0 445.754 6.538 1 30 IKEFRN CCCCCCCCCCCCCCCCSC[C@H](O)[C@H]1OC(=O)C(=O)C1OC ZINC000043888403 563121434 /nfs/dbraw/zinc/12/14/34/563121434.db2.gz SQAGUYSHGBEJOS-PZJWPPBQSA-N 0 0 430.651 5.903 1 30 IKEFRN CCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(=O)C(=O)C1OC ZINC000043888409 563121459 /nfs/dbraw/zinc/12/14/59/563121459.db2.gz SQAGUYSHGBEJOS-FPOVZHCZSA-N 0 0 430.651 5.903 1 30 IKEFRN CCCCCCCN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S ZINC000044018288 563121497 /nfs/dbraw/zinc/12/14/97/563121497.db2.gz BLFLFLCFTOYEOH-UHFFFAOYSA-N 0 0 435.420 5.924 1 30 IKEFRN CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)N1 ZINC000044086964 563121588 /nfs/dbraw/zinc/12/15/88/563121588.db2.gz PTULDGLHWZOHCF-RDPSFJRHSA-N 0 0 436.662 5.445 1 30 IKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=CC(=O)C3=C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO ZINC000044138316 563121740 /nfs/dbraw/zinc/12/17/40/563121740.db2.gz CUXKHWOVNBHMCR-XUZVPHHTSA-N 0 0 430.629 5.029 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccccc2)cc1 ZINC000044181730 563121741 /nfs/dbraw/zinc/12/17/41/563121741.db2.gz UUBNGOXFNZSFAQ-UHFFFAOYSA-N 0 0 437.668 8.799 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1 ZINC000044307398 563121888 /nfs/dbraw/zinc/12/18/88/563121888.db2.gz BCGSZZUUBNGFLA-SANMLTNESA-N 0 0 440.676 6.272 1 30 IKEFRN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])NCC[N+](C)(C)C ZINC000044306000 563121902 /nfs/dbraw/zinc/12/19/02/563121902.db2.gz XTCQPXKPAMYPQS-UHFFFAOYSA-O 0 0 435.654 6.661 1 30 IKEFRN CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)CCC(=O)OC(C)(C)C ZINC000044386668 563121958 /nfs/dbraw/zinc/12/19/58/563121958.db2.gz MWODQGJPDWEORS-NRFANRHFSA-N 0 0 425.654 6.273 1 30 in-vivo IKEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1cnc(SC)o1)c1ccccc1 ZINC000044405261 563122054 /nfs/dbraw/zinc/12/20/54/563122054.db2.gz DRZVSMLJNUAJOW-XMMPIXPASA-N 0 0 431.642 7.730 1 30 IKEFRN CCCCCCCCC/C=C/CCCCCCCO[P@](=O)([O-])NCC[N+](C)(C)C ZINC000044404042 563122065 /nfs/dbraw/zinc/12/20/65/563122065.db2.gz LRAXSPPGUVYIEF-BUHFOSPRSA-O 0 0 433.638 6.437 1 30 IKEFRN CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C ZINC000044417175 563122134 /nfs/dbraw/zinc/12/21/34/563122134.db2.gz ULRKIQBHNAYAMB-LOSJGSFVSA-N 0 0 427.714 6.234 1 30 IKEFRN N#Cc1cc([N+](=O)[O-])ccc1-n1nc(-c2cccc(Cl)c2)n(Cc2ccco2)c1=S ZINC000045168218 563122597 /nfs/dbraw/zinc/12/25/97/563122597.db2.gz DVWTYBYQTOQOCM-UHFFFAOYSA-N 0 0 437.868 5.145 1 30 IKEFRN Cc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)Nc5cccc(C#N)c5)c4)c3)nc21 ZINC000045188304 563123142 /nfs/dbraw/zinc/12/31/42/563123142.db2.gz HBVDDNGAVDYQQG-UHFFFAOYSA-N 0 0 443.510 6.721 1 30 IKEFRN Cc1ccc2[nH]c(-c3ccc(C=CC(=O)NCc4ccc(Cl)c(Cl)c4)cc3)nc2c1 ZINC000045192253 563123807 /nfs/dbraw/zinc/12/38/07/563123807.db2.gz JRIIEZCESNSEDC-IZZDOVSWSA-N 0 0 436.342 7.015 1 30 IKEFRN Cc1cccc(Cn2c(Cc3ccccc3)nnc2Sc2ccc([N+](=O)[O-])c(C#N)c2)c1 ZINC000045211139 563125304 /nfs/dbraw/zinc/12/53/04/563125304.db2.gz SHEFHWVWVVLTNT-UHFFFAOYSA-N 0 0 441.516 5.157 1 30 IKEFRN CCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 ZINC000045231304 563126244 /nfs/dbraw/zinc/12/62/44/563126244.db2.gz VPVLKWGYDBGCBG-UHFFFAOYSA-N 0 0 427.917 5.720 1 30 IKEFRN Clc1cccc(Cl)c1/C=N/N=c1ccn(Cc2c(Cl)cccc2Cl)cc1 ZINC000045355804 563132579 /nfs/dbraw/zinc/13/25/79/563132579.db2.gz DRRLMGZPIGNLJX-BHGWPJFGSA-N 0 0 425.146 6.085 1 30 IKEFRN CCCCC[C@H](C)N=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br ZINC000045335593 563131292 /nfs/dbraw/zinc/13/12/92/563131292.db2.gz MPXCSUUBWISUOQ-AWEZNQCLSA-N 0 0 449.349 5.912 1 30 IKEFRN C=C1CCCC[C@H]1OC[C@H](Cc1c[nH]cn1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045348910 563132054 /nfs/dbraw/zinc/13/20/54/563132054.db2.gz KDUYNYLRCOOGMN-AZGAKELHSA-N 0 0 439.563 5.559 1 30 IKEFRN COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(N(C)C)cc2)cc1 ZINC000045350124 563132195 /nfs/dbraw/zinc/13/21/95/563132195.db2.gz MGRUGHQGISURAQ-HZHRSRAPSA-N 0 0 447.531 5.211 1 30 IKEFRN CC(C)c1nc2c(C#N)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1 ZINC000045355568 563132519 /nfs/dbraw/zinc/13/25/19/563132519.db2.gz VQRTZDLCUUUFRV-UHFFFAOYSA-N 0 0 431.517 5.192 1 30 IKEFRN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)c(OC)c1 ZINC000045384209 563133704 /nfs/dbraw/zinc/13/37/04/563133704.db2.gz YLWRYGKSYAVFJZ-SDNWHVSQSA-N 0 0 444.918 6.106 1 30 IKEFRN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 ZINC000049070671 563137698 /nfs/dbraw/zinc/13/76/98/563137698.db2.gz INSWKKVJOFTBDV-IVCQMTBJSA-N 0 0 435.354 6.973 1 30 IKEFRN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 ZINC000049070670 563137725 /nfs/dbraw/zinc/13/77/25/563137725.db2.gz INSWKKVJOFTBDV-PUAOIOHZSA-N 0 0 435.354 6.973 1 30 IKEFRN C=CCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049109386 563138166 /nfs/dbraw/zinc/13/81/66/563138166.db2.gz NIJWKWFNQMAKSU-NTEUORMPSA-N 0 0 439.584 5.848 1 30 IKEFRN CCC1(CC)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1 ZINC000049111132 563138221 /nfs/dbraw/zinc/13/82/21/563138221.db2.gz MDNREXJSWLWGIZ-UHFFFAOYSA-N 0 0 431.483 5.582 1 30 IKEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCC=C(C)C)c(OC)c2)ccc1O ZINC000049124982 563138856 /nfs/dbraw/zinc/13/88/56/563138856.db2.gz FJHTWRCTYMUEBC-NXZHAISVSA-N 0 0 436.504 5.009 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000049792998 563139857 /nfs/dbraw/zinc/13/98/57/563139857.db2.gz LKMVDURQBQLSMU-BPASWXHBSA-N 0 0 433.765 8.991 1 30 IKEFRN CCCCCCCCNc1c2cc(C)ccc2n(C)c2nc(-c3ccccc3)nc(=O)c1-2 ZINC000049872255 563140492 /nfs/dbraw/zinc/14/04/92/563140492.db2.gz DNKNPVDBNCBQPY-UHFFFAOYSA-N 0 0 428.580 6.181 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1ccc2ccccc2c1 ZINC000049881417 563140618 /nfs/dbraw/zinc/14/06/18/563140618.db2.gz NDIDAWOYRNJWAH-MUUNZHRXSA-N 0 0 435.608 8.162 1 30 IKEFRN Brc1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)o1 ZINC000053243018 563141495 /nfs/dbraw/zinc/14/14/95/563141495.db2.gz KXHHTGIAMISEDF-ZMOGYAJESA-N 0 0 431.293 5.739 1 30 IKEFRN CN1CCc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000053294142 563141709 /nfs/dbraw/zinc/14/17/09/563141709.db2.gz TXSFZALDGGIYJG-UHFFFAOYSA-N 0 0 439.993 5.298 1 30 IKEFRN C#C[C@@H]1CC[C@]2(CO)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 ZINC000053293378 563141728 /nfs/dbraw/zinc/14/17/28/563141728.db2.gz HGLGZAORXQGQSB-HNSLNEJCSA-N 0 0 426.685 6.054 1 30 IKEFRN N#Cc1ccc(Nc2nc3ccccc3c(Oc3c(Cl)cc(Cl)cc3Cl)n2)cc1 ZINC000053295812 563141818 /nfs/dbraw/zinc/14/18/18/563141818.db2.gz MLJXYDJPRGUEPF-UHFFFAOYSA-N 0 0 441.705 6.998 1 30 IKEFRN Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccnc3ccccc32)n1 ZINC000053298880 563142031 /nfs/dbraw/zinc/14/20/31/563142031.db2.gz QTDBLACPELPUCZ-UHFFFAOYSA-N 0 0 446.539 5.586 1 30 IKEFRN N#Cc1c(Sc2ccccc2)c(Cl)c2nc(N)nc(N)c2c1Sc1ccccc1 ZINC000058534709 563143998 /nfs/dbraw/zinc/14/39/98/563143998.db2.gz YXPKLEVASURCHT-UHFFFAOYSA-N 0 0 435.965 5.622 1 30 IKEFRN O=C(ON(C(=O)c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 ZINC000058576605 563144982 /nfs/dbraw/zinc/14/49/82/563144982.db2.gz AESRTDRTYVWUBU-UHFFFAOYSA-N 0 0 439.442 5.476 1 30 IKEFRN COCCn1c(-c2ccc(C(C)C)cc2)nc2c1c(OC)cc(C#N)c2Br ZINC000058590778 563145439 /nfs/dbraw/zinc/14/54/39/563145439.db2.gz MDBCFHWVBJBVPK-UHFFFAOYSA-N 0 0 428.330 5.116 1 30 IKEFRN CCCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000058666109 563146100 /nfs/dbraw/zinc/14/61/00/563146100.db2.gz GCNIAMGXSPUREJ-JKPARBBISA-N 0 0 428.661 5.282 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5)CC[C@@]43C)[C@@H]1CC/C2=N\O ZINC000059082597 563146150 /nfs/dbraw/zinc/14/61/50/563146150.db2.gz TXUUEGXZHVMHOX-PCZBPSRDSA-N 0 0 441.999 6.658 1 30 IKEFRN C=CCNc1nc2cc(-c3ccccc3)sc2c(NCc2ccc(NC(C)=O)cc2)n1 ZINC000061902344 563147783 /nfs/dbraw/zinc/14/77/83/563147783.db2.gz ABTSYEJGQGWNKW-UHFFFAOYSA-N 0 0 429.549 5.527 3 30 IKEFRN Cc1cc(F)ccc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1 ZINC000061907721 563148809 /nfs/dbraw/zinc/14/88/09/563148809.db2.gz GGEHZPVOMPHDDY-UHFFFAOYSA-N 0 0 445.338 5.492 3 30 IKEFRN Fc1ccc2cnc(-c3ccccc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1 ZINC000061949494 563151856 /nfs/dbraw/zinc/15/18/56/563151856.db2.gz KGIWGVSDFZKBMC-UHFFFAOYSA-N 0 0 435.342 7.746 3 30 IKEFRN COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O ZINC000064261570 563152600 /nfs/dbraw/zinc/15/26/00/563152600.db2.gz AVAPZOLICUVONG-NDENLUEZSA-N 0 0 434.488 5.159 1 30 IKEFRN Cc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)s1 ZINC000064479866 563153649 /nfs/dbraw/zinc/15/36/49/563153649.db2.gz MBDVQBZYAOXHOF-UDWIEESQSA-N 0 0 434.941 5.688 1 30 IKEFRN Cc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000064485733 563153655 /nfs/dbraw/zinc/15/36/55/563153655.db2.gz MCMUNNKIOYNTKD-UDWIEESQSA-N 0 0 429.950 6.775 1 30 IKEFRN Cc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)s1 ZINC000064479887 563153671 /nfs/dbraw/zinc/15/36/71/563153671.db2.gz OKATWRSTJJDELQ-DEDYPNTBSA-N 0 0 429.404 7.144 1 30 IKEFRN Cc1ccc(CS/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064470283 563153688 /nfs/dbraw/zinc/15/36/88/563153688.db2.gz QHGLXNAEBJYJFG-FYJGNVAPSA-N 0 0 447.814 8.112 1 30 IKEFRN Cc1ccc(CS/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064485592 563153691 /nfs/dbraw/zinc/15/36/91/563153691.db2.gz WZOJMJCNJLNXSM-LPYMAVHISA-N 0 0 441.911 6.853 1 30 IKEFRN COc1ccc(C(=O)/C(=C\c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000064503716 563153885 /nfs/dbraw/zinc/15/38/85/563153885.db2.gz OJIPPHKUVQBFTE-KGENOOAVSA-N 0 0 447.339 5.700 1 30 IKEFRN Cc1ccc(C(=O)/C(=C\c2ccc(N(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000064510288 563154025 /nfs/dbraw/zinc/15/40/25/563154025.db2.gz VQWCHCYQBIREPO-XQNSMLJCSA-N 0 0 439.964 5.412 1 30 IKEFRN COc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064527648 563154563 /nfs/dbraw/zinc/15/45/63/563154563.db2.gz CTIDLXCAUQKCSC-PXLXIMEGSA-N 0 0 439.374 6.782 1 30 IKEFRN CCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1 ZINC000064527698 563154567 /nfs/dbraw/zinc/15/45/67/563154567.db2.gz MQWFPEJVMZVZBQ-UHFFFAOYSA-N 0 0 438.453 5.259 1 30 IKEFRN O=C(/C(=C\OCc1ccccc1)S(=O)(=O)c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000064532102 563154864 /nfs/dbraw/zinc/15/48/64/563154864.db2.gz QAVZTHDOODNKQO-RCCKNPSSSA-N 0 0 447.339 5.708 1 30 IKEFRN O=C(/C(=C/c1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000064532161 563154977 /nfs/dbraw/zinc/15/49/77/563154977.db2.gz NYFQDVQCQCKWLX-LFIBNONCSA-N 0 0 436.165 7.809 1 30 IKEFRN CCCCCCCCCCCCNc1ccc(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000064540021 563155176 /nfs/dbraw/zinc/15/51/76/563155176.db2.gz ARNOEAIEFJBNJV-SXOMAYOGSA-N 0 0 440.071 8.659 1 30 IKEFRN COc1ccccc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000064553498 563155820 /nfs/dbraw/zinc/15/58/20/563155820.db2.gz BCPWNCBAINGOPO-PXLXIMEGSA-N 0 0 426.921 5.355 1 30 IKEFRN C=CCO[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 ZINC000064559421 563155977 /nfs/dbraw/zinc/15/59/77/563155977.db2.gz MPJBYAALTOAQCT-OCBUSCMESA-N 0 0 426.729 8.599 1 30 IKEFRN CN(C)c1ccc(/C=C(/SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064564646 563156369 /nfs/dbraw/zinc/15/63/69/563156369.db2.gz CVOPHLBNMXKQIZ-HZHRSRAPSA-N 0 0 442.411 7.217 1 30 IKEFRN CS(=O)(=O)OCCc1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1Cl ZINC000066097664 563157985 /nfs/dbraw/zinc/15/79/85/563157985.db2.gz YNYGEAIDLGXWTM-UHFFFAOYSA-N 0 0 430.740 5.381 1 30 IKEFRN CCCCCCCC(=O)/C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000066098411 563158037 /nfs/dbraw/zinc/15/80/37/563158037.db2.gz JUVHYQJGZRICGH-NTCAYCPXSA-N 0 0 431.617 5.973 1 30 IKEFRN CC1C[C@@]2(C)CC(=O)[C@H](C)C[C@H]2[C@]2(C)CC[C@@]3(C)C4=CC(=O)C(=O)C(C)C4=CC(=O)C3=C12 ZINC000066100954 563158317 /nfs/dbraw/zinc/15/83/17/563158317.db2.gz LUSKWXDBHNQVEL-HPKMVRHJSA-N 0 0 434.576 5.601 1 30 IKEFRN C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1ccnc1 ZINC000066101561 563158356 /nfs/dbraw/zinc/15/83/56/563158356.db2.gz GSSRHUQSZRAIFE-IJJWJZOASA-N 0 0 436.726 5.786 1 30 IKEFRN C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1ccnc1 ZINC000066101556 563158377 /nfs/dbraw/zinc/15/83/77/563158377.db2.gz GSSRHUQSZRAIFE-JROFUFRQSA-N 0 0 436.726 5.786 1 30 IKEFRN CCCCCCCCC1=NC(=S)N=C1CCCCCCCC(=O)OCCO[N+](=O)[O-] ZINC000066104127 563158654 /nfs/dbraw/zinc/15/86/54/563158654.db2.gz HRDGSOWSJLQQGQ-UHFFFAOYSA-N 0 0 441.594 5.400 1 30 IKEFRN C=C(C/C=C/C(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 ZINC000066104538 563158759 /nfs/dbraw/zinc/15/87/59/563158759.db2.gz UEMOSIMEJKJGBC-MBMJWOSHSA-N 0 0 440.712 7.514 1 30 in-vitro IKEFRN C=C(C)[C@H]1CC2=C(OC)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C2O1 ZINC000066128420 563159440 /nfs/dbraw/zinc/15/94/40/563159440.db2.gz FRGWWKRZCVOHTM-HSZRJFAPSA-N 0 0 446.587 6.671 1 30 IKEFRN O=C1/C(=C/c2ccc(C(F)(F)F)cc2F)CCC/C1=C\c1ccc(C(F)(F)F)cc1F ZINC000066251190 563159869 /nfs/dbraw/zinc/15/98/69/563159869.db2.gz LPPSYIQNRDTIHC-VOMDNODZSA-N 0 0 446.337 7.222 1 30 IKEFRN O=C1/C(=C/c2ccc(N3CCCCC3)cc2)CC/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000066251380 563159956 /nfs/dbraw/zinc/15/99/56/563159956.db2.gz UAKDCOPDYHIDPT-CDTUYSNOSA-N 0 0 426.604 6.497 1 30 IKEFRN O=C1/C(=C/c2c(F)cccc2C(F)(F)F)CCC/C1=C\c1c(F)cccc1C(F)(F)F ZINC000066263418 563160942 /nfs/dbraw/zinc/16/09/42/563160942.db2.gz AFIKPNKAMUTPTF-DCIPZJNNSA-N 0 0 446.337 7.222 1 30 IKEFRN CN(Cc1cccnc1)/C(=N\O)c1cccnc1Oc1ccccc1OCc1ccccc1 ZINC000072102872 563162810 /nfs/dbraw/zinc/16/28/10/563162810.db2.gz YSAHOIHPCXNEIK-GNVQSUKOSA-N 0 0 440.503 5.116 1 30 IKEFRN Cc1ccc(/C(=N/O)Nc2ccc(C(C)C)cc2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072103897 563162937 /nfs/dbraw/zinc/16/29/37/563162937.db2.gz GLILDDSVRDHLPG-UHFFFAOYSA-N 0 0 430.335 6.860 1 30 IKEFRN C=C(C)CN(c1cc(N(CCC)CCC)n2nccc2n1)c1ccc(OC)cc1Cl ZINC000072119793 563163789 /nfs/dbraw/zinc/16/37/89/563163789.db2.gz OFIASSLJWCJYNI-UHFFFAOYSA-N 0 0 427.980 5.732 1 30 IKEFRN N#CCCN(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccnc2ccccc21 ZINC000072121986 563163892 /nfs/dbraw/zinc/16/38/92/563163892.db2.gz JQAXWBQKUYICJW-AREMUKBSSA-N 0 0 426.564 5.141 3 30 IKEFRN Cc1cc2nc(-c3ccc(C#N)cc3)c(Cc3cccc(F)c3)n2c(C)c1Br ZINC000072139907 563164409 /nfs/dbraw/zinc/16/44/09/563164409.db2.gz GYKNHNFACLKLAB-UHFFFAOYSA-N 0 0 434.312 5.982 3 30 IKEFRN C=CCn1cc(C2(c3cn(CC=C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21 ZINC000072176023 563165536 /nfs/dbraw/zinc/16/55/36/563165536.db2.gz VKVOJGDIOHSMDD-UHFFFAOYSA-N 0 0 443.550 6.255 1 30 IKEFRN CCCCCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1 ZINC000072180456 563166880 /nfs/dbraw/zinc/16/68/80/563166880.db2.gz UPVPIMIFHGJYCY-UHFFFAOYSA-N 0 0 425.580 6.342 1 30 IKEFRN Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(Oc2ccc3oc4ccccc4c3c2)n1 ZINC000072180579 563166935 /nfs/dbraw/zinc/16/69/35/563166935.db2.gz VKWBTWAIMFIWHL-UHFFFAOYSA-N 0 0 429.520 6.386 1 30 IKEFRN CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl ZINC000072182866 563167506 /nfs/dbraw/zinc/16/75/06/563167506.db2.gz XNTLRLNIEWLXEI-UHFFFAOYSA-N 0 0 446.334 5.813 1 30 IKEFRN Cc1cc(C)cc(CN/C(=N\O)c2ccc(C)nc2Oc2c(F)c(F)cc(F)c2F)c1 ZINC000072185113 563168004 /nfs/dbraw/zinc/16/80/04/563168004.db2.gz VMLOVFKIGSAUFZ-UHFFFAOYSA-N 0 0 433.405 5.281 1 30 IKEFRN O/N=C(\NCc1c(F)cccc1F)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 ZINC000072185352 563168089 /nfs/dbraw/zinc/16/80/89/563168089.db2.gz AOEBZWJJLQUTKL-UHFFFAOYSA-N 0 0 445.425 5.977 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072186353 563168292 /nfs/dbraw/zinc/16/82/92/563168292.db2.gz GLDHICOCMCLQQC-CJNGLKHVSA-N 0 0 436.383 6.429 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@H]1O ZINC000072317233 563168448 /nfs/dbraw/zinc/16/84/48/563168448.db2.gz GDUKBQQIBUKNKX-FTKZSCHDSA-N 0 0 430.673 5.951 1 30 IKEFRN N#Cc1ccn2c(c1)c(O[S@@](=O)c1ccsc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000073157024 563169126 /nfs/dbraw/zinc/16/91/26/563169126.db2.gz RBGPOBCJAIPNQW-HKBQPEDESA-N 0 0 440.549 6.308 1 30 IKEFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F ZINC000073160667 563169387 /nfs/dbraw/zinc/16/93/87/563169387.db2.gz UVNQTHIANKSLKK-QFIPXVFZSA-N 0 0 434.433 5.391 1 30 IKEFRN Cc1ccc(S(=O)(=O)c2c3cc(C#N)ccn3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000073167250 563169649 /nfs/dbraw/zinc/16/96/49/563169649.db2.gz SAMICTWCWWTUGZ-UHFFFAOYSA-N 0 0 448.547 6.286 1 30 IKEFRN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccc(Cl)cc2)cc1 ZINC000073199151 563170193 /nfs/dbraw/zinc/17/01/93/563170193.db2.gz MZESIMKSKRCUPB-LPTHAUBOSA-N 0 0 434.919 6.432 1 30 IKEFRN N#C[C@H](c1c(F)cccc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073241687 563171381 /nfs/dbraw/zinc/17/13/81/563171381.db2.gz BKRQCXBJBFEUEJ-QGZVFWFLSA-N 0 0 438.289 5.546 1 30 IKEFRN CC(C)=C1CC([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(CC[C@]23C)C(C)(C)[C@@H]2CC[C@H]4O2)=CC1=O ZINC000073259062 563171471 /nfs/dbraw/zinc/17/14/71/563171471.db2.gz NNUMQZNZQGQGCN-AGHUFMIKSA-N 0 0 434.664 7.349 1 30 IKEFRN N#C[C@@H](c1ccc(F)cc1)c1c(Br)cnn(Cc2cccc3ccccc32)c1=O ZINC000073280540 563171819 /nfs/dbraw/zinc/17/18/19/563171819.db2.gz NPNDKQOYQZARPY-FQEVSTJZSA-N 0 0 448.295 5.002 1 30 IKEFRN O=C(/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 ZINC000073279908 563171826 /nfs/dbraw/zinc/17/18/26/563171826.db2.gz WWBUPVSIKDZTBT-KGENOOAVSA-N 0 0 431.340 5.832 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(C#N)cc1 ZINC000073280768 563171846 /nfs/dbraw/zinc/17/18/46/563171846.db2.gz SVQXGZDRMAOVTM-SLXVDYOZSA-N 0 0 445.603 5.292 1 30 IKEFRN O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1 ZINC000073279915 563171847 /nfs/dbraw/zinc/17/18/47/563171847.db2.gz BJEQSCCVWTXGGT-KGENOOAVSA-N 0 0 441.892 5.087 1 30 IKEFRN C=C1C(=O)O[C@@]2(C)CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@@]13C2 ZINC000073298157 563172200 /nfs/dbraw/zinc/17/22/00/563172200.db2.gz IVIHOGWMIIWPNK-BKSRZLPYSA-N 0 0 436.592 5.995 1 30 IKEFRN N#C[C@@H](c1nc2ccccc2s1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073351278 563172576 /nfs/dbraw/zinc/17/25/76/563172576.db2.gz HSDDURGFEAIWJW-GOSISDBHSA-N 0 0 442.931 5.363 1 30 IKEFRN O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000073389812 563172711 /nfs/dbraw/zinc/17/27/11/563172711.db2.gz AFPXZTUGUHQWFO-LPYMAVHISA-N 0 0 426.885 5.361 1 30 IKEFRN C=CC[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C[C@H]1O ZINC000082114906 563172987 /nfs/dbraw/zinc/17/29/87/563172987.db2.gz MAMOVCIFGULFBN-IOKKDDRBSA-N 0 0 428.745 8.271 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2)cc1 ZINC000082153542 563173474 /nfs/dbraw/zinc/17/34/74/563173474.db2.gz OLVFTSJLGPCCQV-RRUAPTDLSA-N 0 0 426.512 6.179 1 30 IKEFRN S=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc1)Nc1ccccc1 ZINC000082157922 563173852 /nfs/dbraw/zinc/17/38/52/563173852.db2.gz WSPUXJIKGBXSMR-HYARGMPZSA-N 0 0 426.339 5.562 1 30 IKEFRN Cc1ccc2nc(N=NCc3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 ZINC000082158075 563173874 /nfs/dbraw/zinc/17/38/74/563173874.db2.gz QNKSXCISCMZEFV-MSXFZWOLSA-N 0 0 428.344 7.150 1 30 IKEFRN C=C1CC[C@]2(C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H](C(C)C)[C@@H]2[C@H]1[C@H]1CCCC1(C)C ZINC000084604944 563174275 /nfs/dbraw/zinc/17/42/75/563174275.db2.gz TUBFXKZFEGFKBF-KBJYSKHKSA-N 0 0 440.668 6.915 1 30 IKEFRN C=CCn1c2ccc(C)cc2cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000084713583 563177780 /nfs/dbraw/zinc/17/77/80/563177780.db2.gz JPQKOFJOMMCDGV-SANMLTNESA-N 0 0 439.559 5.718 1 30 IKEFRN Cc1ccc(C(=O)Nc2cccc(C(=O)/C=C/c3ccc4c(c3)c3ccccc3n4C)c2)cc1 ZINC000084731426 563178645 /nfs/dbraw/zinc/17/86/45/563178645.db2.gz SFUCEKBBLZIREF-GHRIWEEISA-N 0 0 444.534 6.788 1 30 IKEFRN COc1cc(/C=C/C(=O)c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)ccc1O ZINC000084731899 563178657 /nfs/dbraw/zinc/17/86/57/563178657.db2.gz RKWSNZOJMKVFRW-MHWRWJLKSA-N 0 0 446.506 6.742 1 30 IKEFRN CCCCCCC[C@](C)(O)[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@@]21C ZINC000084733374 563178735 /nfs/dbraw/zinc/17/87/35/563178735.db2.gz VUOWIKVAZCISFN-AMPLGARNSA-N 0 0 434.705 6.089 1 30 IKEFRN C=CCc1cc(NC(=O)C2CCC2)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000084742234 563179275 /nfs/dbraw/zinc/17/92/75/563179275.db2.gz MNZUAUDHMPJMBV-JUDCTDMSSA-N 0 0 435.652 7.952 1 30 IKEFRN C=CCc1cc(NC(=O)C2CCCC2)ccc1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000084742231 563179311 /nfs/dbraw/zinc/17/93/11/563179311.db2.gz PTCGPNDWUCONGV-JYPYDPOKSA-N 0 0 449.679 8.342 1 30 IKEFRN COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C ZINC000095554981 563181172 /nfs/dbraw/zinc/18/11/72/563181172.db2.gz ABCRBEXBTOTNJG-UHFFFAOYSA-N 0 0 440.503 5.536 1 30 IKEFRN C/C(COc1ccccc1)=N\N=C1\S[C@H](c2ccccc2)C(=S)N1c1ccccc1 ZINC000095572097 563184688 /nfs/dbraw/zinc/18/46/88/563184688.db2.gz REAYFAMTWKXWBD-LLXPZVFLSA-N 0 0 431.586 6.119 1 30 IKEFRN C=CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc21 ZINC000095577668 563186388 /nfs/dbraw/zinc/18/63/88/563186388.db2.gz KQHRXHIZWNAAIR-UHFFFAOYSA-N 0 0 440.330 5.834 1 30 IKEFRN CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3c[nH]c4ccc(Br)cc34)ccc21 ZINC000095577688 563186389 /nfs/dbraw/zinc/18/63/89/563186389.db2.gz KKBNLRGSKOBQPS-UXBLZVDNSA-N 0 0 436.393 7.176 1 30 IKEFRN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccn2)cc1 ZINC000095577525 563186391 /nfs/dbraw/zinc/18/63/91/563186391.db2.gz ARACGEWDWSGCLO-HSZRJFAPSA-N 0 0 430.548 5.306 1 30 IKEFRN CCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1 ZINC000095578814 563186781 /nfs/dbraw/zinc/18/67/81/563186781.db2.gz GLBHDBKJJWTLPC-UHFFFAOYSA-N 0 0 436.592 7.039 1 30 IKEFRN C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(Cc3ccccc3F)C(=O)O2)C1 ZINC000095580953 563187463 /nfs/dbraw/zinc/18/74/63/563187463.db2.gz POSSBUJNCSVZHA-DQEYMECFSA-N 0 0 432.499 5.019 1 30 IKEFRN N#Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095582589 563187965 /nfs/dbraw/zinc/18/79/65/563187965.db2.gz YUJJRWFLMGZDOR-UHFFFAOYSA-N 0 0 426.497 5.818 1 30 IKEFRN Cc1cc(C=C2NC(C)=C(C(=O)OC(C)(C)C)C2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000095585995 563189085 /nfs/dbraw/zinc/18/90/85/563189085.db2.gz BODCGURTCBVEAF-LDADJPATSA-N 0 0 446.469 5.242 1 30 IKEFRN N#Cc1c(OCc2ccccc2)nc(Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000095587232 563189401 /nfs/dbraw/zinc/18/94/01/563189401.db2.gz OTAKNLIONMNRIF-UHFFFAOYSA-N 0 0 447.325 6.645 1 30 IKEFRN N#Cc1c(NC2CCCCC2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000095590351 563189979 /nfs/dbraw/zinc/18/99/79/563189979.db2.gz BSEUNOOAQMPNPA-UHFFFAOYSA-N 0 0 434.996 6.706 1 30 IKEFRN CCCCC(NCCc1c(C)[nH]c2ccccc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000096299578 563197347 /nfs/dbraw/zinc/19/73/47/563197347.db2.gz DGNGUAAUDHCQSZ-PDKRQQHWSA-N 0 0 428.576 6.609 1 30 IKEFRN C[C@H]1C(=O)O[C@H]([C@@H]2O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H]1C ZINC000096933278 563199044 /nfs/dbraw/zinc/19/90/44/563199044.db2.gz JCDWJZKYFNMRNW-AHYGXKIUSA-N 0 0 438.608 5.122 1 30 IKEFRN N#Cc1c(=O)n(Cc2ccccc2)c(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 ZINC000096935447 563199446 /nfs/dbraw/zinc/19/94/46/563199446.db2.gz MTMVPXWMBUVPCK-UHFFFAOYSA-N 0 0 431.322 6.409 1 30 IKEFRN N#Cc1c(=O)n(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 ZINC000096935448 563199577 /nfs/dbraw/zinc/19/95/77/563199577.db2.gz VTZLONFBNVTWAD-UHFFFAOYSA-N 0 0 445.305 6.049 1 30 IKEFRN COc1ccc(/C=C/C(=O)c2cc3ccc(OCc4cccc(OC)c4)cc3oc2=O)cc1 ZINC000096937781 563199636 /nfs/dbraw/zinc/19/96/36/563199636.db2.gz JAQFIHONIUAUBC-MDWZMJQESA-N 0 0 442.467 5.285 1 30 IKEFRN CC1(C)CC[C@@]2(C=O)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 ZINC000014510296 571711722 /nfs/dbraw/zinc/71/17/22/571711722.db2.gz IFVLEXPVJXHCAY-AKIVNEAWSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@@]21C ZINC000014618182 571716781 /nfs/dbraw/zinc/71/67/81/571716781.db2.gz AVJMTAKTBATOTJ-SEXNBZKKSA-N 0 0 438.696 7.722 1 30 endogenous,in-man IKEFRN C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]21C ZINC000014618180 571716825 /nfs/dbraw/zinc/71/68/25/571716825.db2.gz AVJMTAKTBATOTJ-FDLIXQMRSA-N 0 0 438.696 7.722 1 30 endogenous,in-man IKEFRN C=C1CC[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 ZINC000014720224 571721444 /nfs/dbraw/zinc/72/14/44/571721444.db2.gz XWMMEBCFHUKHEX-KTRAIOBGSA-N 0 0 426.729 8.025 1 30 endogenous,in-man IKEFRN CCCCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590054 571785617 /nfs/dbraw/zinc/78/56/17/571785617.db2.gz ARMIMRSBKXMKOF-HJCBPWMVSA-O 0 0 442.661 5.435 1 30 endogenous,in-man IKEFRN CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O ZINC000085999402 571792851 /nfs/dbraw/zinc/79/28/51/571792851.db2.gz XEXGHDCZBILZDD-RXYILKCJSA-N 0 0 432.689 7.371 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCCC ZINC000086046395 571794805 /nfs/dbraw/zinc/79/48/05/571794805.db2.gz IEHFWLFCKJUZHC-URLMMPGGSA-N 0 0 440.797 9.501 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCO ZINC000086046288 571794951 /nfs/dbraw/zinc/79/49/51/571794951.db2.gz HMYFTPQNKKROFX-GDLZYMKVSA-N 0 0 440.797 9.502 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCO ZINC000100773870 571818916 /nfs/dbraw/zinc/81/89/16/571818916.db2.gz HMYFTPQNKKROFX-LJAQVGFWSA-N 0 0 440.797 9.502 1 30 endogenous,in-man IKEFRN CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=CC1=O ZINC000100777306 571823812 /nfs/dbraw/zinc/82/38/12/571823812.db2.gz XEXGHDCZBILZDD-DQCZWYHMSA-N 0 0 432.689 7.371 1 30 endogenous,in-man IKEFRN CC[C@@H](/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936802 571844761 /nfs/dbraw/zinc/84/47/61/571844761.db2.gz UKMCCFHULJHJNS-WOGPQAFRSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936800 571844813 /nfs/dbraw/zinc/84/48/13/571844813.db2.gz UKMCCFHULJHJNS-MJCJABMKSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937159 571847620 /nfs/dbraw/zinc/84/76/20/571847620.db2.gz PKESXWKAOMUZDM-QBHOBGCUSA-N 0 0 430.673 5.785 1 30 endogenous,in-man IKEFRN CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937320 571848432 /nfs/dbraw/zinc/84/84/32/571848432.db2.gz FFKIQLXJMQUBQZ-QJJYYMLQSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937465 571849705 /nfs/dbraw/zinc/84/97/05/571849705.db2.gz XHOGEOQSRLNKKB-JPHFESLRSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C(C)[C@@H](C)CC[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 ZINC000256456165 571858462 /nfs/dbraw/zinc/85/84/62/571858462.db2.gz RTLYBAROICXXTM-RZQWQVRWSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)C(C)C ZINC000256967721 571858734 /nfs/dbraw/zinc/85/87/34/571858734.db2.gz UEWBRSZKEWLYPN-VKWMDUEKSA-N 0 0 426.729 8.335 1 30 endogenous,in-man IKEFRN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 ZINC000006036288 574412679 /nfs/dbraw/zinc/41/26/79/574412679.db2.gz PGGIMLIQOHYFIS-SSCZXFMSSA-N 0 0 440.712 7.658 1 30 endogenous,in-man IKEFRN CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 ZINC000085587770 574416683 /nfs/dbraw/zinc/41/66/83/574416683.db2.gz MKMLAQLNFVFNRK-GDXZYDFFSA-N 0 0 442.728 7.738 1 30 endogenous,in-man IKEFRN C=C1CC[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 ZINC000100778765 574418816 /nfs/dbraw/zinc/41/88/16/574418816.db2.gz IOPDFSGGBHSXSV-FMQWODHYSA-N 0 0 442.728 6.996 1 30 endogenous,in-man IKEFRN C=C1C[C@@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)C[C@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23 ZINC000085547181 291395070 /nfs/dbraw/zinc/39/50/70/291395070.db2.gz XIPCDAZBXJUMEP-LAJHIBSWSA-N 0 0 426.685 7.198 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@@H](CC=C(C)C)Cc1cc(O)c([C@]2(C)CC(=O)c3c(O)cc(O)cc3O2)c(O)c1 ZINC000085645062 291394164 /nfs/dbraw/zinc/39/41/64/291394164.db2.gz PAAQQFIUAZCXFS-QLXKLKPCSA-N 0 0 438.520 5.481 1 30 biogenic,in-vitro IKEFRN 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/nfs/dbraw/zinc/99/37/94/562993794.db2.gz AIOFERITDFXPBZ-NDEPHWFRSA-N 0 0 448.526 5.283 1 30 IKEFRN CCCCS(=O)(=O)Nc1ccc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc1 ZINC000013589550 562996408 /nfs/dbraw/zinc/99/64/08/562996408.db2.gz RGGZRTZTWILOQB-UHFFFAOYSA-N 0 0 447.670 5.102 1 30 IKEFRN C=CC[C@@H]1[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000013602210 562996883 /nfs/dbraw/zinc/99/68/83/562996883.db2.gz GSFDFZOSYZNZOA-GVHXOJPZSA-N 0 0 428.745 8.271 1 30 IKEFRN C=CC[C@H]1C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@H]1O ZINC000013602224 562996999 /nfs/dbraw/zinc/99/69/99/562996999.db2.gz DFUJSIYYSMCNEG-TXNIMPHESA-N 0 0 426.729 8.191 1 30 IKEFRN CC(C)=CCC[C@H](C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000013605195 562997118 /nfs/dbraw/zinc/99/71/18/562997118.db2.gz CRZHANPLXOIADK-RHZKMEMZSA-N 0 0 446.785 9.602 1 30 in-vitro IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CCS[C@H](C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000013605209 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445.352 5.959 1 30 IKEFRN N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1O[C@@H]1CCOC1 ZINC000028902949 563069171 /nfs/dbraw/zinc/06/91/71/563069171.db2.gz WWFVJABFOVSPCE-QGZVFWFLSA-N 0 0 445.733 6.415 1 30 IKEFRN Cc1cc(-c2ccccc2)nc2c3c(nn21)c(C#N)c(-c1ccccc1)cc3C(F)(F)F ZINC000028948311 563069261 /nfs/dbraw/zinc/06/92/61/563069261.db2.gz DCDVOHTWWPDDQH-UHFFFAOYSA-N 0 0 428.417 6.415 1 30 IKEFRN N#CCSc1nc2sc3ccccc3c2c(=O)n1-c1ccc(OC(F)(F)F)cc1 ZINC000028949278 563069373 /nfs/dbraw/zinc/06/93/73/563069373.db2.gz LAOCYCSJAWUIGG-UHFFFAOYSA-N 0 0 433.436 5.115 1 30 IKEFRN O=C(CCCCC[C@H](Oc1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1)NO ZINC000028956725 563070325 /nfs/dbraw/zinc/07/03/25/563070325.db2.gz HQMBYRWCDRBKCM-DEOSSOPVSA-N 0 0 448.519 5.321 1 30 IKEFRN C[C@@H](O[C@@H]1CN(C=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028961389 563070728 /nfs/dbraw/zinc/07/07/28/563070728.db2.gz HPCQUEPOWDHXQR-ZUSMLRIVSA-N 0 0 449.366 5.565 1 30 IKEFRN C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000028967268 563071033 /nfs/dbraw/zinc/07/10/33/563071033.db2.gz OPGVEUGCNGNPSX-BDCPAJACSA-N 0 0 428.701 6.916 1 30 IKEFRN C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000028967274 563071036 /nfs/dbraw/zinc/07/10/36/563071036.db2.gz OPGVEUGCNGNPSX-MEBFPAKGSA-N 0 0 428.701 6.916 1 30 IKEFRN Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1-3 ZINC000028966791 563071071 /nfs/dbraw/zinc/07/10/71/563071071.db2.gz FTQFVULBQYEMBI-NYYWCZLTSA-N 0 0 426.903 6.187 1 30 IKEFRN CC(C)=CC/C=C(\C)CCC/C(C)=C/CCS[C@@H](C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000028968426 563071182 /nfs/dbraw/zinc/07/11/82/563071182.db2.gz KNGDYJYYPHKNQJ-ZDIUBCAZSA-N 0 0 446.785 9.602 1 30 IKEFRN C=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C/[C@@H](O)C1 ZINC000028971415 563071259 /nfs/dbraw/zinc/07/12/59/563071259.db2.gz USYVWERWVKDSSW-KXBDFOAZSA-N 0 0 435.608 5.521 1 30 IKEFRN Cc1c(C)c(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)ccc1Cl ZINC000029049968 563072957 /nfs/dbraw/zinc/07/29/57/563072957.db2.gz GHMCGHQFJNXGCH-UHFFFAOYSA-N 0 0 431.879 5.654 1 30 IKEFRN N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000029062634 563073771 /nfs/dbraw/zinc/07/37/71/563073771.db2.gz YEDUPTGGSUDZJM-UHFFFAOYSA-N 0 0 445.309 6.241 1 30 IKEFRN Cc1cccc(-c2sc(NCc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1 ZINC000029127254 563074812 /nfs/dbraw/zinc/07/48/12/563074812.db2.gz ZNKJQIMKBCLANK-UHFFFAOYSA-N 0 0 434.528 5.608 1 30 IKEFRN CCc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1 ZINC000029127195 563074822 /nfs/dbraw/zinc/07/48/22/563074822.db2.gz HWWHBMSPDCIMAR-UHFFFAOYSA-N 0 0 448.555 5.861 1 30 IKEFRN CCc1cccc(-c2sc(NCc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1 ZINC000029127383 563074920 /nfs/dbraw/zinc/07/49/20/563074920.db2.gz YRJKTDKPBRAYIB-UHFFFAOYSA-N 0 0 440.528 5.647 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C/CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O ZINC000029239315 563077087 /nfs/dbraw/zinc/07/70/87/563077087.db2.gz WHWKLKACDYYBGB-BHOCHFPTSA-N 0 0 442.684 6.261 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]([C@@H](C)CCCCC(C)(C)O)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000029238321 563077117 /nfs/dbraw/zinc/07/71/17/563077117.db2.gz WKTIGYIYJKESCJ-KJFVETQGSA-N 0 0 430.673 6.095 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029250380 563077301 /nfs/dbraw/zinc/07/73/01/563077301.db2.gz ZSRZLHUUFCGCDW-PHCOFPBMSA-N 0 0 442.684 6.261 1 30 IKEFRN C=C1CCC[C@H]2[C@@](C)(C/C(OC(C)=O)=C(\CCOC(C)=O)COC(C)=O)[C@H](C)CC[C@]12C ZINC000029403368 563079333 /nfs/dbraw/zinc/07/93/33/563079333.db2.gz LMTPGROHJVJZQF-YBBHNSORSA-N 0 0 448.600 5.509 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OC)C[C@@H]1O ZINC000029489771 563081596 /nfs/dbraw/zinc/08/15/96/563081596.db2.gz OPONXDUIGBNYHS-JJWMBMNSSA-N 0 0 430.673 6.359 1 30 IKEFRN c1ccc(CSC(=Nc2ccccc2)Nc2cccc([C@H]3CN4CCSC4=N3)c2)cc1 ZINC000029547336 563081702 /nfs/dbraw/zinc/08/17/02/563081702.db2.gz QNPFUANMDOVGCO-HSZRJFAPSA-N 0 0 444.629 6.179 1 30 IKEFRN c1ccc(CSC(=Nc2ccccc2)Nc2cccc([C@@H]3CN4CCSC4=N3)c2)cc1 ZINC000029547325 563081747 /nfs/dbraw/zinc/08/17/47/563081747.db2.gz QNPFUANMDOVGCO-QHCPKHFHSA-N 0 0 444.629 6.179 1 30 IKEFRN CC1C(=O)C(=O)C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@@H]5C(=O)[C@H](O)[C@@]4(C)[C@]3(C)CC[C@@H]12 ZINC000031904908 563083782 /nfs/dbraw/zinc/08/37/82/563083782.db2.gz QQWIUBKPPNCYMY-JHYKCHHWSA-N 0 0 440.624 5.553 1 30 biogenic,in-vitro IKEFRN CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@H]3O[C@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO ZINC000032298755 563084212 /nfs/dbraw/zinc/08/42/12/563084212.db2.gz DIFSFFZHWQSHBX-CLECVEASSA-N 0 0 448.688 5.387 1 30 IKEFRN C=C(CC[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)C(C)C ZINC000033831156 563084781 /nfs/dbraw/zinc/08/47/81/563084781.db2.gz XJLZCPIILZRCPS-CKCUNPICSA-N 0 0 440.756 8.725 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O ZINC000033965072 563085053 /nfs/dbraw/zinc/08/50/53/563085053.db2.gz MBUIFNPNESWHQQ-LGKYDQOKSA-N 0 0 430.673 5.952 1 30 in-vitro IKEFRN C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)CCCCc3ccc(F)cc3)cc1OC2(C)C ZINC000034145203 563085633 /nfs/dbraw/zinc/08/56/33/563085633.db2.gz OOVFJWSFGAWYFU-FQEVSTJZSA-N 0 0 447.594 6.311 1 30 IKEFRN N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1 ZINC000034642784 563086812 /nfs/dbraw/zinc/08/68/12/563086812.db2.gz CERJQPWNRISSQS-UHFFFAOYSA-N 0 0 442.950 6.184 1 30 in-vitro IKEFRN CCCCCCCCCCCCCCCCC/C=C1/C[C@](CO)(COC(C)=O)OC1=O ZINC000034800501 563087265 /nfs/dbraw/zinc/08/72/65/563087265.db2.gz UJNFHGBIBLDGSH-ZPTMLVIZSA-N 0 0 438.649 6.415 1 30 IKEFRN O=C(/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1)NO ZINC000034852069 563088255 /nfs/dbraw/zinc/08/82/55/563088255.db2.gz RQLXJYQRRHKXLX-ZZXKWVIFSA-N 0 0 431.532 5.111 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(F)c(Cl)c(OCc3[nH]nc4nc(N)ccc43)c2)c1 ZINC000034891793 563088447 /nfs/dbraw/zinc/08/84/47/563088447.db2.gz PVWOFXSJIPHOQI-UHFFFAOYSA-N 0 0 444.253 5.229 1 30 IKEFRN N#Cc1cc(Cl)cc(Oc2cc(OCc3cn(-c4ccccc4)nn3)ccc2Cl)c1 ZINC000034891660 563088473 /nfs/dbraw/zinc/08/84/73/563088473.db2.gz HUYPYIHTRIQMSS-UHFFFAOYSA-N 0 0 437.286 5.817 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](CC)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000035259679 563089638 /nfs/dbraw/zinc/08/96/38/563089638.db2.gz IYCUGJQSSZMXLX-NIDDOYOJSA-N 0 0 444.700 6.341 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1C[C@H](O)/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000035259329 563089665 /nfs/dbraw/zinc/08/96/65/563089665.db2.gz QXSVGYIHTCMMOA-HVUZPGJOSA-N 0 0 444.744 7.840 1 30 IKEFRN COCC#Cc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(Cl)cc3c2c1 ZINC000035879820 563090269 /nfs/dbraw/zinc/09/02/69/563090269.db2.gz FGSPKYRBKVYTMC-UHFFFAOYSA-N 0 0 446.897 5.931 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@H](O)CO)NC(C)=O ZINC000036144444 563091301 /nfs/dbraw/zinc/09/13/01/563091301.db2.gz MTJKAJJLZDTBPO-UIOOFZCWSA-N 0 0 443.713 5.903 1 30 IKEFRN CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCC)O2)O1 ZINC000036177369 563091556 /nfs/dbraw/zinc/09/15/56/563091556.db2.gz UUZANCIRAADHNA-KNWPELBISA-N 0 0 426.682 6.305 1 30 IKEFRN N#Cc1cccc(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1 ZINC000036177463 563091615 /nfs/dbraw/zinc/09/16/15/563091615.db2.gz HZNSZIVKTHVWQH-UHFFFAOYSA-N 0 0 427.870 6.126 1 30 IKEFRN CCCCCCCCc1c(=O)c2c(O)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000036222851 563092242 /nfs/dbraw/zinc/09/22/42/563092242.db2.gz CRMOEFHNSZHGRL-UHFFFAOYSA-N 0 0 442.508 5.497 1 30 IKEFRN CCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC ZINC000036241718 563092303 /nfs/dbraw/zinc/09/23/03/563092303.db2.gz RONIFVXZMICEBG-UHFFFAOYSA-N 0 0 442.508 5.628 1 30 IKEFRN COCC[C@H]1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl ZINC000036286365 563092486 /nfs/dbraw/zinc/09/24/86/563092486.db2.gz DIFWLIKHISATKJ-APWZRJJASA-N 0 0 449.330 5.324 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)cc1OC ZINC000036294778 563092661 /nfs/dbraw/zinc/09/26/61/563092661.db2.gz YDMFQRINHJCRDN-QXMHVHEDSA-N 0 0 445.688 7.400 1 30 in-vivo IKEFRN CCCCCCC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc21)c1ccccc1 ZINC000036311255 563092754 /nfs/dbraw/zinc/09/27/54/563092754.db2.gz UFOLZNRDMNZNNA-MHZLTWQESA-N 0 0 436.599 7.733 1 30 IKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)NC(C)(C)C)c2ccccc2)n1 ZINC000036331080 563092931 /nfs/dbraw/zinc/09/29/31/563092931.db2.gz BKRNSKVEUPYRRO-JOCHJYFZSA-N 0 0 427.637 5.641 1 30 IKEFRN CCCCCCCOC(=O)[C@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036331544 563092936 /nfs/dbraw/zinc/09/29/36/563092936.db2.gz IYUVUGBSWSXNOM-VWLOTQADSA-N 0 0 437.624 7.169 1 30 IKEFRN CCCCCCCCCCCCn1nnc([C@H](C(=O)Nc2ccccn2)c2ccccc2)n1 ZINC000036331071 563092949 /nfs/dbraw/zinc/09/29/49/563092949.db2.gz MEMMTAWPJWXADR-XMMPIXPASA-N 0 0 448.615 5.760 1 30 IKEFRN CCCCCCCCCCC1(C(=O)Nc2c(OC)cc(OC)cc2OC)CCCCCC1 ZINC000036349408 563093105 /nfs/dbraw/zinc/09/31/05/563093105.db2.gz YHCQLBBUXGFCKS-UHFFFAOYSA-N 0 0 447.660 7.522 1 30 IKEFRN CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)ccc2c(=O)cc(CC)oc21 ZINC000036349938 563093179 /nfs/dbraw/zinc/09/31/79/563093179.db2.gz DYRANSXLAKFTAH-UHFFFAOYSA-N 0 0 429.601 6.860 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cc(C)cc1C ZINC000036349623 563093181 /nfs/dbraw/zinc/09/31/81/563093181.db2.gz OSKWLEJNCXBCNM-SEYXRHQNSA-N 0 0 428.705 8.771 1 30 IKEFRN CCCCCCCCCCCCOC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349807 563093208 /nfs/dbraw/zinc/09/32/08/563093208.db2.gz QYPXDGTVYDVKSA-UHFFFAOYSA-N 0 0 432.649 8.112 1 30 IKEFRN CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl ZINC000036349717 563093221 /nfs/dbraw/zinc/09/32/21/563093221.db2.gz WHSRLYACXPUTLX-UHFFFAOYSA-N 0 0 437.112 9.031 1 30 IKEFRN CCCCCCCCCC[C@H](C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036349805 563093222 /nfs/dbraw/zinc/09/32/22/563093222.db2.gz CJYIDUKGXVNPAX-NRFANRHFSA-N 0 0 432.649 8.111 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1cc(OC)c(OC)cc1OC ZINC000036349488 563093232 /nfs/dbraw/zinc/09/32/32/563093232.db2.gz GOVBOZVZKBKSMK-OUKQBFOZSA-N 0 0 447.660 7.688 1 30 IKEFRN CCCCCCCCCC[C@@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036350032 563093312 /nfs/dbraw/zinc/09/33/12/563093312.db2.gz WEYXGSKVXIPDEY-JOCHJYFZSA-N 0 0 431.661 7.725 1 30 IKEFRN O=C1c2ccccc2C(=O)C2=C1O[C@@]1(c3ccsc3)Cc3c4ccccc4ccc3[C@@H]2O1 ZINC000036379258 563093669 /nfs/dbraw/zinc/09/36/69/563093669.db2.gz AAPYABDDRJQDDE-AHKZPQOWSA-N 0 0 436.488 5.732 1 30 IKEFRN C(=C/c1ccnc2ccccc12)\c1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1 ZINC000036382786 563094038 /nfs/dbraw/zinc/09/40/38/563094038.db2.gz NFNQLUCVNHDZMM-IVDRNJCZSA-N 0 0 429.567 6.855 1 30 IKEFRN O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1NC3=NC1CCCCC1 ZINC000036383152 563094215 /nfs/dbraw/zinc/09/42/15/563094215.db2.gz ANGLXXISCCUKLR-XZCZZWIYSA-N 0 0 441.019 5.458 3 30 IKEFRN C=C(Br)CO[C@@H](c1ccco1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000036383156 563094220 /nfs/dbraw/zinc/09/42/20/563094220.db2.gz OFMGZSUFBURTOT-PKOBYXMFSA-N 0 0 436.346 5.382 1 30 IKEFRN COc1ccc([C@H]2CC(=O)C=C(c3ccc(C(F)(F)F)c(C(F)(F)F)c3)C2)cc1OC ZINC000036388283 563094804 /nfs/dbraw/zinc/09/48/04/563094804.db2.gz HTMIMOZRBPKQOJ-OAHLLOKOSA-N 0 0 444.371 6.272 3 30 IKEFRN C=CC[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000036402461 563095073 /nfs/dbraw/zinc/09/50/73/563095073.db2.gz NRECYYVKXMGTGN-XHCPBJCQSA-N 0 0 426.729 8.479 1 30 IKEFRN CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(CCCCCC#N)c1=O ZINC000038142829 563096164 /nfs/dbraw/zinc/09/61/64/563096164.db2.gz VWTUMBBZSWVSKP-UHFFFAOYSA-N 0 0 429.568 5.331 1 30 IKEFRN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCC2=C(C1)C(=O)C=C(C)C2=O ZINC000038148065 563096373 /nfs/dbraw/zinc/09/63/73/563096373.db2.gz GSEJHFFGUYRNIV-QJGCUMMJSA-N 0 0 436.592 5.833 1 30 IKEFRN CCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165318 563099366 /nfs/dbraw/zinc/09/93/66/563099366.db2.gz QYTPGOPLNFESQC-NUTQULCTSA-N 0 0 437.558 5.061 1 30 endogenous,in-man IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](CCO)CCCC)C[C@@H](O)C[C@@H]1O ZINC000040380023 563099553 /nfs/dbraw/zinc/09/95/53/563099553.db2.gz MBUIFNPNESWHQQ-PLPLGXAZSA-N 0 0 430.673 5.952 1 30 IKEFRN C[C@]1(c2ccccc2)CCNc2c3c(nn21)c(C#N)c(-c1ccccc1)cc3C(F)(F)F ZINC000040392717 563100013 /nfs/dbraw/zinc/10/00/13/563100013.db2.gz DQTFFRVEBPRVQW-XMMPIXPASA-N 0 0 432.449 6.173 1 30 IKEFRN CC1=NN(c2ccc(C)cc2)[C@@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 ZINC000040393863 563100292 /nfs/dbraw/zinc/10/02/92/563100292.db2.gz XDBSDDCRJKSVKE-QGILXRNDSA-N 0 0 447.535 5.907 1 30 IKEFRN Cc1ccccc1NC(=NC#N)N1CCN(Cc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040394861 563100518 /nfs/dbraw/zinc/10/05/18/563100518.db2.gz UOCNLBMTDJNNOQ-RUZDIDTESA-N 0 0 443.982 5.457 1 30 IKEFRN C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](CC(=C)[C@H](OC(C)=O)CC[C@@]3(C)OC(=O)CCC)[C@H]12 ZINC000040394824 563100533 /nfs/dbraw/zinc/10/05/33/563100533.db2.gz LDKXFFLNFSVXJW-XSPPCYKZSA-N 0 0 432.601 5.382 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000040394923 563100662 /nfs/dbraw/zinc/10/06/62/563100662.db2.gz SWXIPZXTCYKJSD-CNRMHUMKSA-N 0 0 438.696 6.981 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]2OCC=C2[C@@H]1O ZINC000040395389 563100748 /nfs/dbraw/zinc/10/07/48/563100748.db2.gz FBPDQEIFNLFTLV-LXYJLSMTSA-N 0 0 440.668 6.279 1 30 IKEFRN CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000040395712 563100805 /nfs/dbraw/zinc/10/08/05/563100805.db2.gz JJTPPGUNMJMPLY-QFIPXVFZSA-N 0 0 445.346 5.862 1 30 in-vivo IKEFRN O=C1CC2(CCCCC2)CC2=C1[C@@H](C1C(=O)CC3(CCCCC3)CC1=O)c1ccccc1O2 ZINC000040401368 563100948 /nfs/dbraw/zinc/10/09/48/563100948.db2.gz UTDBQTUOBMQAHN-RUZDIDTESA-N 0 0 446.587 6.856 1 30 IKEFRN Clc1cccc(CO/N=C2\c3cccc(Br)c3CC[C@H]2Cn2ccnc2)c1 ZINC000040407068 563101407 /nfs/dbraw/zinc/10/14/07/563101407.db2.gz WBKWECCRTHPSCY-HDUHFAKSSA-N 0 0 444.760 5.483 1 30 IKEFRN Clc1cccc(CO/N=C2\c3cccc(Br)c3CC[C@@H]2Cn2ccnc2)c1 ZINC000040407065 563101469 /nfs/dbraw/zinc/10/14/69/563101469.db2.gz WBKWECCRTHPSCY-XMSLFVONSA-N 0 0 444.760 5.483 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@@](=O)Cc1ccccc1 ZINC000040519613 563104350 /nfs/dbraw/zinc/10/43/50/563104350.db2.gz FFJAYSJIZTUQMU-IRBCHQJUSA-N 0 0 443.052 6.178 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC(C)(C)C)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000040564939 563104766 /nfs/dbraw/zinc/10/47/66/563104766.db2.gz GVGPJSIZUOXPOQ-HDZKJPGASA-N 0 0 444.656 5.885 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)O1 ZINC000040584215 563105374 /nfs/dbraw/zinc/10/53/74/563105374.db2.gz HXCVTTSIJYSHGE-KREBXFNWSA-N 0 0 444.744 8.080 1 30 IKEFRN O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)N2CCC1CC2 ZINC000040602711 563105561 /nfs/dbraw/zinc/10/55/61/563105561.db2.gz UJNWBQHPUODIKZ-JJFYIABZSA-N 0 0 439.328 5.227 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1CC(=O)/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000040753044 563106095 /nfs/dbraw/zinc/10/60/95/563106095.db2.gz QBPAGOGQMILMOB-WAHRDPMRSA-N 0 0 442.728 8.048 1 30 IKEFRN C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000040828177 563107043 /nfs/dbraw/zinc/10/70/43/563107043.db2.gz WAYCLHBGCKVTIH-NYYWCZLTSA-N 0 0 435.115 5.192 1 30 IKEFRN CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)P(=O)(OC)OC ZINC000042920063 563116139 /nfs/dbraw/zinc/11/61/39/563116139.db2.gz NWAHBXXFKYONJN-QFIPXVFZSA-N 0 0 435.586 6.168 1 30 IKEFRN CC1=NN(c2ccccc2)[C@@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 ZINC000040864310 563108614 /nfs/dbraw/zinc/10/86/14/563108614.db2.gz YSGLCGMAFKOYDR-LMCBGLRMSA-N 0 0 433.508 5.599 1 30 IKEFRN COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C ZINC000040865223 563108623 /nfs/dbraw/zinc/10/86/23/563108623.db2.gz NQBNSJKYKJECKP-GOSISDBHSA-N 0 0 442.607 6.027 1 30 IKEFRN CC1=NN(c2ccccc2)[C@@H](Sc2ccc(F)cc2)[C@H]1/C=N/OC(=O)c1ccccc1 ZINC000040864314 563108633 /nfs/dbraw/zinc/10/86/33/563108633.db2.gz YSGLCGMAFKOYDR-KWABMHPSSA-N 0 0 433.508 5.599 1 30 IKEFRN C=CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC=C)c(OC)c3)C2=O)cc1OC ZINC000040916981 563111521 /nfs/dbraw/zinc/11/15/21/563111521.db2.gz NWFZRGXSOMIXIT-LKNRODPVSA-N 0 0 446.543 6.053 1 30 IKEFRN CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1 ZINC000040918803 563111976 /nfs/dbraw/zinc/11/19/76/563111976.db2.gz NEKARFIZRJHOEJ-SINFZAQMSA-N 0 0 430.673 5.738 1 30 IKEFRN O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000040952004 563114092 /nfs/dbraw/zinc/11/40/92/563114092.db2.gz XFAXMHDMFYBLAZ-SWGQDTFXSA-N 0 0 445.733 7.187 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)ccc1Cl ZINC000040957590 563114822 /nfs/dbraw/zinc/11/48/22/563114822.db2.gz SMIUFYUDIQTRLI-OYHNWAKOSA-N 0 0 442.342 5.528 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)ccc1Cl ZINC000040957593 563114835 /nfs/dbraw/zinc/11/48/35/563114835.db2.gz SMIUFYUDIQTRLI-QRQCRPRQSA-N 0 0 442.342 5.528 1 30 IKEFRN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c([C@H]2C=C(C)CC[C@@H]2C(=C)C)c1O ZINC000040979610 563115565 /nfs/dbraw/zinc/11/55/65/563115565.db2.gz PRJYEZQXCUCQCI-LGTXBLIGSA-N 0 0 448.691 8.863 1 30 IKEFRN CC1C(=O)C(=O)C=C2C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000042875809 563115813 /nfs/dbraw/zinc/11/58/13/563115813.db2.gz VLFARXJZJZUOGT-OPNCVHMMSA-N 0 0 436.592 5.681 1 30 IKEFRN Fc1c(F)c(F)c(Cn2c3cc(Cl)c(Cl)cc3nc2CC(F)(F)F)c(F)c1F ZINC000043574678 563120808 /nfs/dbraw/zinc/12/08/08/563120808.db2.gz RCZCHRNWRVBIRW-UHFFFAOYSA-N 0 0 449.128 6.192 1 30 IKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1N[C@H]2c1c(F)cccc1Cl ZINC000043025241 563117497 /nfs/dbraw/zinc/11/74/97/563117497.db2.gz ADQKSEQIPVZSDL-FQEVSTJZSA-N 0 0 438.852 6.720 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043120003 563118773 /nfs/dbraw/zinc/11/87/73/563118773.db2.gz SLVOKEOPLJCHCQ-SEYXRHQNSA-O 0 0 434.622 6.864 1 30 in-vivo IKEFRN CCc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c3cccc4CC)c[nH]c21 ZINC000043123315 563119062 /nfs/dbraw/zinc/11/90/62/563119062.db2.gz OUOXATPGCGZWAK-UHFFFAOYSA-N 0 0 431.580 6.362 1 30 IKEFRN CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F ZINC000043208591 563119633 /nfs/dbraw/zinc/11/96/33/563119633.db2.gz JVHRETCRWVFQEC-IBGZPJMESA-N 0 0 431.524 5.129 1 30 in-vivo IKEFRN CCCCCCCn1c2cc(C(=O)N3CCOCC3)oc2c2ccc(C(F)(F)F)cc21 ZINC000043273672 563119788 /nfs/dbraw/zinc/11/97/88/563119788.db2.gz KHICDLPRRGTJDO-UHFFFAOYSA-N 0 0 436.474 5.849 1 30 IKEFRN CCCCCCCCCCCCCC[C@H](NC(=O)OC(C)(C)C)OCc1ccccc1 ZINC000043285575 563119903 /nfs/dbraw/zinc/11/99/03/563119903.db2.gz LLHFBCVJQQDOSA-RUZDIDTESA-N 0 0 433.677 8.145 1 30 IKEFRN CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043285457 563119934 /nfs/dbraw/zinc/11/99/34/563119934.db2.gz AGOIHCNDEWXAGS-DNQXCXABSA-N 0 0 433.633 6.266 1 30 IKEFRN CCCCCCCCCCCC(=O)C(C)(C)C(=O)N(C)c1c(OC)cc(OC)cc1OC ZINC000043307774 563120030 /nfs/dbraw/zinc/12/00/30/563120030.db2.gz QBHJURCDDSCKGH-UHFFFAOYSA-N 0 0 449.632 6.191 1 30 IKEFRN CCCCCCCC1(CCCCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1 ZINC000043328190 563120094 /nfs/dbraw/zinc/12/00/94/563120094.db2.gz NAJNFAJWECFFBQ-UHFFFAOYSA-N 0 0 444.744 9.382 1 30 IKEFRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1Cl ZINC000043366125 563120178 /nfs/dbraw/zinc/12/01/78/563120178.db2.gz VNXCMPYIEKTNIK-UHFFFAOYSA-N 0 0 437.649 5.439 1 30 IKEFRN CCCCCCCCCCCCCCCCSC[C@H](O)[C@H]1OC(=O)C(OC)=C1OC ZINC000043366348 563120191 /nfs/dbraw/zinc/12/01/91/563120191.db2.gz IZUDEQLORYTJRY-LEWJYISDSA-N 0 0 444.678 5.992 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 ZINC000043397152 563120247 /nfs/dbraw/zinc/12/02/47/563120247.db2.gz SAWMNBRWGCNNRW-QCLDULSCSA-N 0 0 428.701 9.130 1 30 IKEFRN CCCCCCCCCCCCCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000043409271 563120285 /nfs/dbraw/zinc/12/02/85/563120285.db2.gz RNYOMPOCLSFFFK-UHFFFAOYSA-N 0 0 431.705 8.627 1 30 IKEFRN CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCO)cc1 ZINC000043411920 563120340 /nfs/dbraw/zinc/12/03/40/563120340.db2.gz WFPWMVGOAXJMMW-DYTRJAOYSA-N 0 0 432.645 7.095 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC1=C(OC)[C@H]([C@H](O)CO)OC1=O ZINC000043427293 563120398 /nfs/dbraw/zinc/12/03/98/563120398.db2.gz GSFPLMMUECZSIS-YADHBBJMSA-N 0 0 442.637 5.401 1 30 IKEFRN CCCCCCCCCCSc1ncnc2c1ncn2CC(=O)Oc1ccccc1 ZINC000043443412 563120407 /nfs/dbraw/zinc/12/04/07/563120407.db2.gz PDVPCNSSRSZTSA-UHFFFAOYSA-N 0 0 426.586 5.665 1 30 IKEFRN CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2nn[nH]n2)cc1 ZINC000043443181 563120441 /nfs/dbraw/zinc/12/04/41/563120441.db2.gz XIMWVUNGLCJNRT-UHFFFAOYSA-N 0 0 441.664 6.991 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1 ZINC000043482098 563120683 /nfs/dbraw/zinc/12/06/83/563120683.db2.gz GPPOEZFRRPLORQ-FYYLOGMGSA-N 0 0 448.604 5.015 1 30 IKEFRN CCCCCCCCCCCCNC(=O)CC[C@@H](C)OC(=O)OCCCCCCCC ZINC000043523545 563120772 /nfs/dbraw/zinc/12/07/72/563120772.db2.gz UDHRCKTWALINTR-XMMPIXPASA-N 0 0 441.697 7.706 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)N1 ZINC000043574584 563120823 /nfs/dbraw/zinc/12/08/23/563120823.db2.gz VWGVIYMTYMZHBI-AZGAKELHSA-N 0 0 432.718 6.988 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])O[C@@H]1CCC[C@H]1[N+](C)(C)C ZINC000043640872 563120981 /nfs/dbraw/zinc/12/09/81/563120981.db2.gz CAVJXDROZHJGQB-DNQXCXABSA-O 0 0 448.649 7.229 1 30 IKEFRN CCCCCCCCCCCCOc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 ZINC000043617594 563121039 /nfs/dbraw/zinc/12/10/39/563121039.db2.gz ANFHHCLZLFDPLK-UHFFFAOYSA-N 0 0 440.672 7.957 1 30 IKEFRN CC[C@H](C(C)C)[C@H]1O[C@@H]1[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 ZINC000043617527 563121041 /nfs/dbraw/zinc/12/10/41/563121041.db2.gz WMIMSUWFEVELJW-QPPAMSBFSA-N 0 0 444.700 5.983 1 30 IKEFRN CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(COC(C)=O)cc1 ZINC000043664437 563121113 /nfs/dbraw/zinc/12/11/13/563121113.db2.gz GMMHWBJTVXGZRO-UHFFFAOYSA-N 0 0 431.661 7.584 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](Cn1ccnc1)NC(C)=O ZINC000043706454 563121289 /nfs/dbraw/zinc/12/12/89/563121289.db2.gz GQKLMFHVJYYVPS-AREMUKBSSA-N 0 0 435.697 6.666 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](Cn1ccnc1)NC(C)=O ZINC000043706455 563121303 /nfs/dbraw/zinc/12/13/03/563121303.db2.gz GQKLMFHVJYYVPS-SANMLTNESA-N 0 0 435.697 6.666 1 30 IKEFRN CCCCCCCCCCCCCCCCSC[C@@H](O)[C@H]1OC(=O)C(=O)C1OC ZINC000043888406 563121448 /nfs/dbraw/zinc/12/14/48/563121448.db2.gz SQAGUYSHGBEJOS-TZIWHRDSSA-N 0 0 430.651 5.903 1 30 IKEFRN CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NCC(=O)OCC ZINC000044246966 563121810 /nfs/dbraw/zinc/12/18/10/563121810.db2.gz NUWOJTPHZLUQQN-SANMLTNESA-N 0 0 433.677 6.816 1 30 IKEFRN CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NCC(=O)OCC ZINC000044246968 563121828 /nfs/dbraw/zinc/12/18/28/563121828.db2.gz NUWOJTPHZLUQQN-AREMUKBSSA-N 0 0 433.677 6.816 1 30 IKEFRN CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)OC[C@H](O)CO)cc1 ZINC000044247020 563121842 /nfs/dbraw/zinc/12/18/42/563121842.db2.gz MHXVGOOTYSSZKV-AREMUKBSSA-N 0 0 449.676 6.114 1 30 IKEFRN CCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)OC[C@@H](O)CO)cc1 ZINC000044247022 563121846 /nfs/dbraw/zinc/12/18/46/563121846.db2.gz MHXVGOOTYSSZKV-SANMLTNESA-N 0 0 449.676 6.114 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@]34C=C[C@@]12OO4)C(C)C ZINC000044308356 563121886 /nfs/dbraw/zinc/12/18/86/563121886.db2.gz VOEURUAYFJJHCX-KZLOLLPCSA-N 0 0 426.641 6.538 1 30 IKEFRN C=C(C(=O)C[C@H](C)[C@@H]1C[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000044360551 563121900 /nfs/dbraw/zinc/12/19/00/563121900.db2.gz ZBIUJNBNGDFYLA-ASIYDLSRSA-N 0 0 440.668 5.993 1 30 IKEFRN CC(C)[C@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000044386704 563121962 /nfs/dbraw/zinc/12/19/62/563121962.db2.gz JGMLQNJRYQNAPU-KIMRCJMESA-N 0 0 430.673 5.737 1 30 IKEFRN C[C@@H]1CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4[C@@H]4O[C@@H]4[C@@]3(C)[C@@H]2[C@H]1C ZINC000044388324 563122082 /nfs/dbraw/zinc/12/20/82/563122082.db2.gz GOHBPXGGNXNYEV-PHDYCRKVSA-N 0 0 440.712 7.012 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)s1 ZINC000044405639 563122156 /nfs/dbraw/zinc/12/21/56/563122156.db2.gz TWCKRLVLMKEMHV-KTKRTIGZSA-N 0 0 427.658 7.820 1 30 IKEFRN CC(C)CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000045188216 563122997 /nfs/dbraw/zinc/12/29/97/563122997.db2.gz FVJHNYVHNNJARH-UHFFFAOYSA-N 0 0 427.917 5.576 1 30 IKEFRN CNc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1 ZINC000045287630 563128468 /nfs/dbraw/zinc/12/84/68/563128468.db2.gz UMYNIZGBCXUGMV-UHFFFAOYSA-N 0 0 441.274 5.814 1 30 IKEFRN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(OC)c1 ZINC000045340064 563131936 /nfs/dbraw/zinc/13/19/36/563131936.db2.gz JRBYRHMBSVNUCT-XNTDXEJSSA-N 0 0 428.463 5.592 1 30 IKEFRN C=C1CCCC[C@@H]1OC[C@H](Cc1c[nH]cn1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045348907 563132097 /nfs/dbraw/zinc/13/20/97/563132097.db2.gz KDUYNYLRCOOGMN-AHWVRZQESA-N 0 0 439.563 5.559 1 30 IKEFRN CC1(C)C[C@H](N=C(NC#N)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1 ZINC000045354393 563132409 /nfs/dbraw/zinc/13/24/09/563132409.db2.gz ZXZPYYOWNSYDPR-INIZCTEOSA-N 0 0 433.737 5.243 1 30 IKEFRN C[C@@H](NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1)c1ccccc1 ZINC000045357224 563132714 /nfs/dbraw/zinc/13/27/14/563132714.db2.gz KBIYVGIDQMDTMC-WNIQNGNASA-N 0 0 430.529 5.336 1 30 IKEFRN C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(CC)cc1 ZINC000045367083 563133141 /nfs/dbraw/zinc/13/31/41/563133141.db2.gz JMGZYAFHMBLNDC-UHFFFAOYSA-N 0 0 436.555 5.810 1 30 IKEFRN COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1O ZINC000045386845 563133885 /nfs/dbraw/zinc/13/38/85/563133885.db2.gz AVAPZOLICUVONG-UDWIEESQSA-N 0 0 434.488 5.159 1 30 IKEFRN O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO ZINC000045392015 563134192 /nfs/dbraw/zinc/13/41/92/563134192.db2.gz DGORACVWOLFYBN-UHFFFAOYSA-N 0 0 432.883 5.001 1 30 IKEFRN CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc(Cl)c3ccccc23)n1 ZINC000045497861 563134607 /nfs/dbraw/zinc/13/46/07/563134607.db2.gz RVOMAHAFSWJNHJ-UHFFFAOYSA-N 0 0 430.899 5.908 1 30 IKEFRN c1ccc([C@H]2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1 ZINC000049033865 563136037 /nfs/dbraw/zinc/13/60/37/563136037.db2.gz RGZGFOJOCZGGIT-OAQYLSRUSA-N 0 0 444.629 6.406 1 30 IKEFRN N#CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCc1ccc(C=O)[nH]1 ZINC000049034136 563136121 /nfs/dbraw/zinc/13/61/21/563136121.db2.gz WJIQLDNTQYSZMR-HWXFIQLYSA-N 0 0 438.700 9.027 1 30 IKEFRN C=C(C)[C@H](O)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 ZINC000049034239 563136123 /nfs/dbraw/zinc/13/61/23/563136123.db2.gz KRWQHGRXPQWINO-GSNUFDMHSA-N 0 0 440.712 7.226 1 30 IKEFRN CCO[P@]1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21 ZINC000049053626 563137036 /nfs/dbraw/zinc/13/70/36/563137036.db2.gz ZVGSHYMTGRDHJU-HKBQPEDESA-N 0 0 448.886 6.708 1 30 IKEFRN CCO[P@@]1(=O)OC(c2ccc(CC)cc2)=C(C#Cc2ccccc2)c2ccc(Cl)cc21 ZINC000049053629 563137054 /nfs/dbraw/zinc/13/70/54/563137054.db2.gz ZVGSHYMTGRDHJU-WJOKGBTCSA-N 0 0 448.886 6.708 1 30 IKEFRN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(Cl)ccc1Cl)Nc1ccccc1N2 ZINC000049070669 563137727 /nfs/dbraw/zinc/13/77/27/563137727.db2.gz INSWKKVJOFTBDV-LMKMVOKYSA-N 0 0 435.354 6.973 1 30 IKEFRN Cc1nc(Cc2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1 ZINC000049072492 563137881 /nfs/dbraw/zinc/13/78/81/563137881.db2.gz VINFAVNHTFQZFB-FOCLMDBBSA-N 0 0 437.543 5.211 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2cccnc2)cc1 ZINC000049589314 563138994 /nfs/dbraw/zinc/13/89/94/563138994.db2.gz HYJPLNYSCJBPEX-UHFFFAOYSA-N 0 0 438.656 8.194 1 30 IKEFRN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)C(C)C ZINC000049745131 563139207 /nfs/dbraw/zinc/13/92/07/563139207.db2.gz ZBNPKSZFWFSSQK-RUEXPLNMSA-N 0 0 430.717 7.236 1 30 IKEFRN CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 ZINC000049762342 563139354 /nfs/dbraw/zinc/13/93/54/563139354.db2.gz YJERIHVZXONWLY-NHFJDJAPSA-N 0 0 428.548 7.318 1 30 IKEFRN CCCCCCCCCCCC(=O)N(C)CCCNc1ccnc2cc(Cl)ccc21 ZINC000049775386 563139434 /nfs/dbraw/zinc/13/94/34/563139434.db2.gz MBHRQHNWHFOTGT-UHFFFAOYSA-N 0 0 432.052 7.070 1 30 IKEFRN CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 ZINC000049774330 563139451 /nfs/dbraw/zinc/13/94/51/563139451.db2.gz NZXWJBNMAOUGDC-SGWCAAJKSA-N 0 0 442.575 7.708 1 30 IKEFRN N#Cc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1 ZINC000049802775 563139935 /nfs/dbraw/zinc/13/99/35/563139935.db2.gz CCARZUVDBLMOLN-NRFANRHFSA-N 0 0 439.393 5.911 1 30 IKEFRN CC(C)[C@H](Cn1nc(C(F)(F)F)cc1C(F)(F)F)OC(=O)Nc1ccc(F)cc1F ZINC000049872459 563140487 /nfs/dbraw/zinc/14/04/87/563140487.db2.gz DPIMCPOLSFQCBR-LBPRGKRZSA-N 0 0 445.310 5.472 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC ZINC000049872098 563140508 /nfs/dbraw/zinc/14/05/08/563140508.db2.gz VGISHCKQJSPAIV-AREMUKBSSA-N 0 0 440.709 8.303 1 30 IKEFRN CCCCCCCCNc1c2ccccc2n(CC)c2nc(-c3ccccc3)nc(=O)c1-2 ZINC000049872220 563140536 /nfs/dbraw/zinc/14/05/36/563140536.db2.gz CZNRQUKFOHEQBO-UHFFFAOYSA-N 0 0 428.580 6.356 1 30 IKEFRN C=C(C)[C@@H]1CC[C@]2(OO)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 ZINC000049878132 563140540 /nfs/dbraw/zinc/14/05/40/563140540.db2.gz FVDRNFUZMPYFPK-SKEMKGFNSA-N 0 0 444.700 7.247 1 30 IKEFRN C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000049881935 563140573 /nfs/dbraw/zinc/14/05/73/563140573.db2.gz SMIJQQDUOZGITI-ROUJNYGZSA-N 0 0 428.657 5.561 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@H](c1cnco1)c1ccc2ccccc2c1 ZINC000049881416 563140601 /nfs/dbraw/zinc/14/06/01/563140601.db2.gz NDIDAWOYRNJWAH-NDEPHWFRSA-N 0 0 435.608 8.162 1 30 IKEFRN N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2 ZINC000053244028 563141487 /nfs/dbraw/zinc/14/14/87/563141487.db2.gz INSVGYGNOLGCDR-UHFFFAOYSA-N 0 0 439.993 5.945 1 30 IKEFRN CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2cccc(Cl)c2)CC1 ZINC000053242719 563141502 /nfs/dbraw/zinc/14/15/02/563141502.db2.gz BOYKCXKVZFWUCP-DXWFFUGYSA-N 0 0 436.065 5.584 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)[C@H](CO)/N=C/c1cccc([N+](=O)[O-])c1 ZINC000053276692 563141717 /nfs/dbraw/zinc/14/17/17/563141717.db2.gz NXVVSUAPCDNDAK-GJFYNSNLSA-N 0 0 433.593 5.192 1 30 IKEFRN Cc1cc(C=O)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000053314948 563142187 /nfs/dbraw/zinc/14/21/87/563142187.db2.gz CPNUWUFWDXLRLI-UHFFFAOYSA-N 0 0 432.392 5.340 1 30 IKEFRN O=C(Nc1cccc(F)c1)O/N=C(/[C@@H](Cn1ccnc1)C1CCCCC1)C1CCCCC1 ZINC000058468767 563143514 /nfs/dbraw/zinc/14/35/14/563143514.db2.gz DGKSMPSIDQRZQC-PJPUQNCTSA-N 0 0 440.563 6.404 1 30 IKEFRN Fc1ccccc1NC(=S)NNc1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000058511898 563143812 /nfs/dbraw/zinc/14/38/12/563143812.db2.gz WFTZDYBMIVSHGN-UHFFFAOYSA-N 0 0 448.367 5.725 1 30 IKEFRN COc1cccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)c1OC ZINC000058583995 563145369 /nfs/dbraw/zinc/14/53/69/563145369.db2.gz BMUZZBOUZXNSDV-JLHYYAGUSA-N 0 0 436.548 6.290 1 30 IKEFRN Cc1cccc2c(C=NNc3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)c[nH]c21 ZINC000058626683 563145895 /nfs/dbraw/zinc/14/58/95/563145895.db2.gz KWMUWWSRTQJSAG-VYVUJPJFSA-N 0 0 436.359 6.508 1 30 IKEFRN N#CCCc1ccc(OCc2cc3cccnc3c(-c3cccc(OC(F)F)c3)c2)cc1 ZINC000058650345 563145984 /nfs/dbraw/zinc/14/59/84/563145984.db2.gz BUHIJXWAPNJKFJ-UHFFFAOYSA-N 0 0 430.454 6.538 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1 ZINC000059045912 563146105 /nfs/dbraw/zinc/14/61/05/563146105.db2.gz NTXQDNOGQGBPCH-YYDJUVGSSA-N 0 0 444.700 8.990 1 30 IKEFRN COc1ccc(C#Cc2c3cc(CO)ccc3n(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000061949577 563151857 /nfs/dbraw/zinc/15/18/57/563151857.db2.gz PUYKJJMEWIVPNM-UHFFFAOYSA-N 0 0 429.519 6.198 3 30 IKEFRN C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]12C ZINC000062178929 563152056 /nfs/dbraw/zinc/15/20/56/563152056.db2.gz DJRBZWVBECJRTM-DCJUPOQYSA-N 0 0 446.587 5.894 1 30 IKEFRN CCCCCCCCC(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000064274767 563152540 /nfs/dbraw/zinc/15/25/40/563152540.db2.gz UKIHTTOWLZLBIC-JOCHJYFZSA-N 0 0 447.406 6.640 1 30 IKEFRN O=C(/C(=C\c1ccc(O)cc1O)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000064503839 563153959 /nfs/dbraw/zinc/15/39/59/563153959.db2.gz CNSRQWASLLEZRE-SRZZPIQSSA-N 0 0 431.340 6.562 1 30 IKEFRN COc1ccccc1/C=C(/SCc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000064510335 563153986 /nfs/dbraw/zinc/15/39/86/563153986.db2.gz ICVQOFIDNVWVRF-HYARGMPZSA-N 0 0 439.920 6.414 1 30 IKEFRN Cc1ccc(S/C(=C/c2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064510286 563153990 /nfs/dbraw/zinc/15/39/90/563153990.db2.gz MKBSKLPQYLDBIR-CIAFOILYSA-N 0 0 433.787 7.971 1 30 IKEFRN Cc1ccc(CS/C(=C/c2c(O)cc(O)cc2O)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064516568 563154204 /nfs/dbraw/zinc/15/42/04/563154204.db2.gz JWRCDBHAKZEKIO-WSDLNYQXSA-N 0 0 426.921 5.922 1 30 IKEFRN CCCCCCCCn1cc(CC(=O)N2CCCCC2)c2cc(-c3cccc(C)c3)ccc21 ZINC000064514012 563154247 /nfs/dbraw/zinc/15/42/47/563154247.db2.gz LHHXEINPIYQRHP-UHFFFAOYSA-N 0 0 444.663 7.532 1 30 IKEFRN COc1cc(/C=C/C(=O)c2sc(Nc3ccc(Cl)cc3)nc2C)cc(OC)c1OC ZINC000064513959 563154257 /nfs/dbraw/zinc/15/42/57/563154257.db2.gz CYDJMGMRQGCUED-BJMVGYQFSA-N 0 0 444.940 5.770 1 30 IKEFRN COc1ccccc1/C=C(/Sc1ccc(C)cc1)C(=O)c1ccc(Br)cc1 ZINC000064521254 563154303 /nfs/dbraw/zinc/15/43/03/563154303.db2.gz CEGVTAQHOVGXQV-PXLXIMEGSA-N 0 0 439.374 6.782 1 30 IKEFRN Cc1ccc(S/C(=C/c2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064532157 563154854 /nfs/dbraw/zinc/15/48/54/563154854.db2.gz NNXBYPNGIROHNO-KGENOOAVSA-N 0 0 443.793 7.427 1 30 IKEFRN Cc1ccc(S/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Br)cc2)cc1 ZINC000064532013 563154870 /nfs/dbraw/zinc/15/48/70/563154870.db2.gz XFYGRDFOKVWTOJ-OEAKJJBVSA-N 0 0 448.385 7.255 1 30 IKEFRN C/C1=C\C[C@@H]2O[C@@]2(C)CC[C@@H](C(C)(C)O)OC(=O)c2ccc(O)c(c2)CC2=C(C)CC[C@H]12 ZINC000064528345 563154890 /nfs/dbraw/zinc/15/48/90/563154890.db2.gz XHVNCHKVWKNRKD-VWVBFNHJSA-N 0 0 440.580 5.245 1 30 IKEFRN O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(F)cc1 ZINC000064532170 563154958 /nfs/dbraw/zinc/15/49/58/563154958.db2.gz MUMWSXHTWWVJHP-CIAFOILYSA-N 0 0 429.419 6.169 1 30 IKEFRN CCCCCCCCCCCCNc1ccc(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000064540022 563155148 /nfs/dbraw/zinc/15/51/48/563155148.db2.gz ARNOEAIEFJBNJV-RRPNLBNLSA-N 0 0 440.071 8.659 1 30 IKEFRN CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c3ccccc3c2oc1=O ZINC000064559016 563155875 /nfs/dbraw/zinc/15/58/75/563155875.db2.gz IITPXKUXKATDJH-FMIVXFBMSA-N 0 0 432.859 5.672 1 30 IKEFRN CCCCCCCCC(=O)/C=C/CCCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000066066215 563157013 /nfs/dbraw/zinc/15/70/13/563157013.db2.gz OOZUXXZKYPAARR-NTCAYCPXSA-N 0 0 431.617 5.973 1 30 IKEFRN CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#CC2CC2)c1 ZINC000066097620 563157939 /nfs/dbraw/zinc/15/79/39/563157939.db2.gz BIEAORVOZZBQGI-UHFFFAOYSA-N 0 0 447.582 5.363 1 30 IKEFRN N#Cc1c2ncc(CC(F)(F)F)n2ccc1-c1cc2ccn(CC3CC3)c2c(Cl)c1 ZINC000068206796 563161262 /nfs/dbraw/zinc/16/12/62/563161262.db2.gz CLPQGMOACOHIET-UHFFFAOYSA-N 0 0 428.845 5.996 1 30 IKEFRN CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C=O)C1 ZINC000071282342 563161529 /nfs/dbraw/zinc/16/15/29/563161529.db2.gz TXZGYZBGLCFIQO-JFDBTBFLSA-N 0 0 436.592 5.378 1 30 in-vitro IKEFRN C=CCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000071296016 563161712 /nfs/dbraw/zinc/16/17/12/563161712.db2.gz NTXNFKISUSXABA-BWAHOGKJSA-N 0 0 434.532 6.524 1 30 IKEFRN C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=C)[C@@H](OC(=O)Nc3ccccc3)CC[C@@](C)(O)[C@@H]2O1 ZINC000071296571 563161823 /nfs/dbraw/zinc/16/18/23/563161823.db2.gz SDFUANGCJBPNOW-WCJJZAPDSA-N 0 0 439.596 5.717 1 30 IKEFRN Cn1cc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)[nH]n2)cn1 ZINC000072109313 563163257 /nfs/dbraw/zinc/16/32/57/563163257.db2.gz RTMMFLXVQPUVNI-UHFFFAOYSA-N 0 0 440.290 5.360 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CC(C)C)C[C@@H](O)/C(=C\CCO)[C@@H]1O ZINC000072120015 563163829 /nfs/dbraw/zinc/16/38/29/563163829.db2.gz DSADURJUWZRUFI-FEALSOOKSA-N 0 0 428.657 5.728 1 30 IKEFRN Cc1cc(Oc2nc(C)ccc2/C(=N/O)N2CCN(c3ccccc3)CC2)cc(C(C)C)c1 ZINC000072142373 563164755 /nfs/dbraw/zinc/16/47/55/563164755.db2.gz YJRAGLYSUBXAPP-WCTVFOPTSA-N 0 0 444.579 5.572 1 30 IKEFRN COc1cc(-c2cc(-c3c[nH]c4ccc(Cl)cc43)nc(N)c2C#N)cc(OC)c1OC ZINC000072142649 563164761 /nfs/dbraw/zinc/16/47/61/563164761.db2.gz LNSFWFJHIMXMOC-UHFFFAOYSA-N 0 0 434.883 5.030 1 30 IKEFRN Cc1ccc([C@@H]2C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 ZINC000072171963 563165046 /nfs/dbraw/zinc/16/50/46/563165046.db2.gz GYTDNAPSBMETBY-VXKWHMMOSA-N 0 0 425.440 5.325 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1 ZINC000072176739 563165776 /nfs/dbraw/zinc/16/57/76/563165776.db2.gz YAQQPNMBZRWUNX-UHFFFAOYSA-N 0 0 446.716 9.031 1 30 IKEFRN O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cc(Cl)ccc2Cl)cc1 ZINC000072178773 563166386 /nfs/dbraw/zinc/16/63/86/563166386.db2.gz YYMFXNAHJSRKMJ-KGVSQERTSA-N 0 0 449.337 6.654 1 30 IKEFRN CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1cc(Cl)ccc1Cl ZINC000072179925 563166659 /nfs/dbraw/zinc/16/66/59/563166659.db2.gz YVLFTBFISIRTLC-UHFFFAOYSA-N 0 0 432.307 5.505 1 30 IKEFRN Cc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(Oc2ccc3oc4ccccc4c3c2)n1 ZINC000072181400 563167229 /nfs/dbraw/zinc/16/72/29/563167229.db2.gz OFKQNQDSJVUXFO-GNVQSUKOSA-N 0 0 438.487 5.745 1 30 IKEFRN Cc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc3oc4ccccc4c3c2)o1 ZINC000072181694 563167320 /nfs/dbraw/zinc/16/73/20/563167320.db2.gz MFPMGTWFTOJYJK-UHFFFAOYSA-N 0 0 427.460 5.909 1 30 IKEFRN CCCN(CC1CC1)/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1-c1ccno1 ZINC000072182500 563167409 /nfs/dbraw/zinc/16/74/09/563167409.db2.gz PYJLDYBOGDGUEZ-QLYXXIJNSA-N 0 0 426.904 5.440 1 30 IKEFRN Cc1ccc(/C(=N/O)NCc2cc(F)cc(F)c2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072183121 563167565 /nfs/dbraw/zinc/16/75/65/563167565.db2.gz DSNGOWLWEQVNSK-UHFFFAOYSA-N 0 0 438.261 5.693 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H]3CCCC[C@H]3C2)cc1C ZINC000072183676 563167679 /nfs/dbraw/zinc/16/76/79/563167679.db2.gz RMGZFSJHGIRNQM-RKVLKTGESA-N 0 0 425.598 5.861 1 30 IKEFRN N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl ZINC000072316650 563168385 /nfs/dbraw/zinc/16/83/85/563168385.db2.gz BXLXOBIMRFZEAE-UHFFFAOYSA-N 0 0 439.327 5.537 1 30 IKEFRN S=C(N/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1)Nc1ccc(Cl)cc1 ZINC000073223309 563170845 /nfs/dbraw/zinc/17/08/45/563170845.db2.gz JVISDYJORBYGQG-WGOQTCKBSA-N 0 0 431.948 6.606 1 30 IKEFRN COc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000073312500 563172277 /nfs/dbraw/zinc/17/22/77/563172277.db2.gz CISQZYOTVSMEIC-DWODYESRSA-N 0 0 434.620 6.217 1 30 IKEFRN N#C[C@@H](c1ccc(Cl)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073353572 563172659 /nfs/dbraw/zinc/17/26/59/563172659.db2.gz BLVLFAUCIRCENR-IBGZPJMESA-N 0 0 438.289 5.546 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccnc2)cc1 ZINC000082155525 563173548 /nfs/dbraw/zinc/17/35/48/563173548.db2.gz GGRDKUGHCSNVPM-LDVNMNOQSA-N 0 0 427.500 5.574 1 30 IKEFRN Fc1ccc(-c2csc(N=NC(Cn3nnc4ccccc43)c3ccc(F)cc3)n2)cc1 ZINC000084619888 563174674 /nfs/dbraw/zinc/17/46/74/563174674.db2.gz BHRLKNGALUJENZ-OOAXWGSJSA-N 0 0 446.486 5.349 1 30 IKEFRN C/C(=N\OC(=O)c1cccnc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084687689 563175770 /nfs/dbraw/zinc/17/57/70/563175770.db2.gz GQTSZKZTDSCNIA-CZFHXOOJSA-N 0 0 434.580 5.762 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H](C)c1ccc(O)c(OC)c1 ZINC000084704026 563176611 /nfs/dbraw/zinc/17/66/11/563176611.db2.gz PDSONJCLOSGFGI-HRBBJJPOSA-N 0 0 431.661 7.616 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO)C(C)C ZINC000084706654 563176940 /nfs/dbraw/zinc/17/69/40/563176940.db2.gz NKDBUQIVVQRQDP-WKSRLYGESA-N 0 0 446.672 5.308 1 30 IKEFRN C=CCn1c2ccccc2cc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2CC=C)c1=O ZINC000084712862 563177646 /nfs/dbraw/zinc/17/76/46/563177646.db2.gz JUVMSRYWTOPDKX-MHZLTWQESA-N 0 0 437.543 5.354 1 30 IKEFRN C=CCn1c2ccc(C)cc2cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000084713579 563177801 /nfs/dbraw/zinc/17/78/01/563177801.db2.gz JPQKOFJOMMCDGV-AREMUKBSSA-N 0 0 439.559 5.718 1 30 IKEFRN CCCCCCCCCCCCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C ZINC000084714524 563177889 /nfs/dbraw/zinc/17/78/89/563177889.db2.gz FDRPFBAUWYBHTD-UHFFFAOYSA-N 0 0 430.677 7.331 1 30 IKEFRN O=C(/C=C/c1ccccc1Cl)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000084731891 563178630 /nfs/dbraw/zinc/17/86/30/563178630.db2.gz VZBJVRXTHZMJLW-OBGWFSINSA-N 0 0 434.926 7.681 1 30 IKEFRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000084731892 563178647 /nfs/dbraw/zinc/17/86/47/563178647.db2.gz ZKLYKXIAFNTMCU-WOJGMQOQSA-N 0 0 445.478 6.936 1 30 IKEFRN C=CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccccc3)ccc21 ZINC000084731175 563178663 /nfs/dbraw/zinc/17/86/63/563178663.db2.gz RXTDKOOCPFHDOD-UHFFFAOYSA-N 0 0 438.615 6.512 1 30 IKEFRN CC1(C)CC(=O)C([C@@H]2c3ccc(Br)cc3OC3=C2C(=O)CC(C)(C)C3)C(=O)C1 ZINC000087672126 563180088 /nfs/dbraw/zinc/18/00/88/563180088.db2.gz YPPINBTVNYUJGJ-IBGZPJMESA-N 0 0 445.353 5.770 1 30 IKEFRN C#Cc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc3cc(OC)c(OC)cc32)c1 ZINC000095562460 563182684 /nfs/dbraw/zinc/18/26/84/563182684.db2.gz OJUMUFMTRCGHSH-UHFFFAOYSA-N 0 0 430.895 5.769 1 30 IKEFRN COc1ccccc1Cc1c(-c2ccc(C#N)cc2)nc2c(Cl)cc(C(F)(F)F)cn12 ZINC000095566455 563183482 /nfs/dbraw/zinc/18/34/82/563183482.db2.gz BSQLDSQTGOZBFD-UHFFFAOYSA-N 0 0 441.840 6.145 3 30 IKEFRN C[C@H](NS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc32)c1)c1ccccc1 ZINC000095571744 563184582 /nfs/dbraw/zinc/18/45/82/563184582.db2.gz SBLNAXUKAFTZPX-WYZSWBMLSA-N 0 0 430.529 5.336 1 30 IKEFRN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095571718 563184603 /nfs/dbraw/zinc/18/46/03/563184603.db2.gz WYHUPOLWGOCERL-SANMLTNESA-N 0 0 443.587 6.157 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccc(OC)cc2)c1 ZINC000095573326 563185081 /nfs/dbraw/zinc/18/50/81/563185081.db2.gz ZFJHGRJMAJOSFG-DEOSSOPVSA-N 0 0 431.532 5.139 1 30 IKEFRN C=CCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21 ZINC000095574428 563185331 /nfs/dbraw/zinc/18/53/31/563185331.db2.gz DIUSLTNYHUZZEU-UHFFFAOYSA-N 0 0 441.318 5.229 1 30 IKEFRN C[C@@H](CS(=O)(=O)c1cccc(/N=C/c2c(O)ccc3ccccc32)c1)c1ccccc1 ZINC000095574453 563185353 /nfs/dbraw/zinc/18/53/53/563185353.db2.gz JQUPAGPZNSFDNI-VEMGOHLESA-N 0 0 429.541 5.873 1 30 IKEFRN C[C@H](CS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc21)c1ccccc1 ZINC000095575077 563185538 /nfs/dbraw/zinc/18/55/38/563185538.db2.gz MXRNEBGFCGOTKX-IPISDEMTSA-N 0 0 429.541 5.873 1 30 IKEFRN CCCCCCCNC(=O)Oc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1Cl ZINC000095575537 563185733 /nfs/dbraw/zinc/18/57/33/563185733.db2.gz IXDXJQWRAUZFCF-UHFFFAOYSA-N 0 0 449.422 7.005 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc3[nH]ccc3c2)cc1 ZINC000095575878 563185839 /nfs/dbraw/zinc/18/58/39/563185839.db2.gz HLQZNQPLNSTBCI-RUZDIDTESA-N 0 0 440.543 5.612 1 30 IKEFRN CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000095582066 563187747 /nfs/dbraw/zinc/18/77/47/563187747.db2.gz SUVVWCXWXQTODK-UHFFFAOYSA-N 0 0 429.048 6.728 1 30 IKEFRN C=C(CC[C@@H](CO)[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)C(C)C ZINC000095585935 563189071 /nfs/dbraw/zinc/18/90/71/563189071.db2.gz UIAGZIIGWMBFBA-RODLHURISA-N 0 0 442.728 6.997 1 30 IKEFRN C=C1c2cc(OC)cc(OC)c2[C@@H](c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1 ZINC000095590531 563190109 /nfs/dbraw/zinc/19/01/09/563190109.db2.gz HSZKGSOYFJUHDG-UIOOFZCWSA-N 0 0 432.516 5.672 1 30 IKEFRN CCCCCCCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl ZINC000095842716 563194592 /nfs/dbraw/zinc/19/45/92/563194592.db2.gz HHVVIAYXQAOHCC-UHFFFAOYSA-N 0 0 445.239 7.086 1 30 IKEFRN CCOc1ccccc1-c1c2c(N)c(C(=O)c3ccc(Cl)cc3)sc2nc(N)c1C#N ZINC000095594614 563191096 /nfs/dbraw/zinc/19/10/96/563191096.db2.gz HUXLUQPBHIGMRV-UHFFFAOYSA-N 0 0 448.935 5.282 1 30 IKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000095595271 563191279 /nfs/dbraw/zinc/19/12/79/563191279.db2.gz SNHHILNEMOSIJY-OUKQBFOZSA-N 0 0 425.484 5.824 1 30 IKEFRN N#Cc1c2c(c(-c3ccc(Br)cc3)c(C#N)c1N)S[C@@H](c1ccccc1)C2 ZINC000095601426 563192825 /nfs/dbraw/zinc/19/28/25/563192825.db2.gz VQMOQDQKYUVCEP-LJQANCHMSA-N 0 0 432.346 5.831 1 30 IKEFRN Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(F)cc4)NC3=O)o2)c([N+](=O)[O-])cc1C ZINC000096928282 563198250 /nfs/dbraw/zinc/19/82/50/563198250.db2.gz SZPQOXLSBDUEDD-JAIQZWGSSA-N 0 0 437.452 5.502 1 30 IKEFRN Cc1ccc(-c2c3c(nc(N)c2C#N)N(c2ccc(F)cc2)C2(CCCCC2)S3)cc1 ZINC000096932568 563198870 /nfs/dbraw/zinc/19/88/70/563198870.db2.gz QANRLAGBXKIVAR-UHFFFAOYSA-N 0 0 430.552 6.554 1 30 IKEFRN O=C1N/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)S/C1=C\c1ccccc1Cl ZINC000096932936 563198976 /nfs/dbraw/zinc/19/89/76/563198976.db2.gz NBICVCXCUCBJJS-ZROIWOOFSA-N 0 0 433.345 5.404 1 30 IKEFRN N#Cc1c(/N=C/c2ccccc2)nc(-c2nc3ccccc3[nH]2)cc1-c1cccc([N+](=O)[O-])c1 ZINC000096933861 563199116 /nfs/dbraw/zinc/19/91/16/563199116.db2.gz SHNUTFDTMGEFAA-LQKURTRISA-N 0 0 444.454 5.822 1 30 IKEFRN CCCCOC(=O)CCSC1=C(Sc2ccc(O)cc2)C(=O)c2ccccc2C1=O ZINC000096934154 563199211 /nfs/dbraw/zinc/19/92/11/563199211.db2.gz LMFAIIWOTVLJMO-UHFFFAOYSA-N 0 0 442.558 5.242 1 30 IKEFRN CC1(C)CC[C@@]2(C=O)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 ZINC000014510290 571711689 /nfs/dbraw/zinc/71/16/89/571711689.db2.gz IFVLEXPVJXHCAY-IEUNZIDYSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085552453 571782036 /nfs/dbraw/zinc/78/20/36/571782036.db2.gz ASTZXVSQSSBFOS-FRHQNKJESA-O 0 0 426.662 6.464 1 30 endogenous,in-man IKEFRN CC1(C)CC[C@]2(C=O)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 ZINC000095912123 571800960 /nfs/dbraw/zinc/80/09/60/571800960.db2.gz STHRNDDZYFUIDO-VQNOTUTQSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN CC1(C)CC[C@@]2(C=O)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 ZINC000100777636 571824577 /nfs/dbraw/zinc/82/45/77/571824577.db2.gz STHRNDDZYFUIDO-NGXOMDRBSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937330 571848891 /nfs/dbraw/zinc/84/88/91/571848891.db2.gz IWNCBADONFSAAW-KLKSYSOQSA-N 0 0 428.701 7.204 1 30 endogenous,in-man IKEFRN C=C(C)[C@@H]1CC[C@@]2(CO)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 ZINC000118937475 571849756 /nfs/dbraw/zinc/84/97/56/571849756.db2.gz FVWJYYTZTCVBKE-GBIXFESQSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C(CC[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)C(C)C ZINC000253641646 571855898 /nfs/dbraw/zinc/85/58/98/571855898.db2.gz RHQVURMSSJFKAS-KGVDVVDYSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000256967719 571858924 /nfs/dbraw/zinc/85/89/24/571858924.db2.gz UEWBRSZKEWLYPN-DUMHUEDISA-N 0 0 426.729 8.335 1 30 endogenous,in-man IKEFRN C=C1[C@@H]2[C@@H](OC(=O)/C=C(/C)CC)C(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC ZINC000015107247 574413747 /nfs/dbraw/zinc/41/37/47/574413747.db2.gz JIHQHYGTRUPAHN-TYLGGVCPSA-N 0 0 442.596 5.516 1 30 endogenous,in-man IKEFRN C=CC[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCCCCCCC ZINC000096914599 717141456 /nfs/dbraw/zinc/14/14/56/717141456.db2.gz HQQKEIVOWKQIFC-UHFFFAOYSA-O 0 0 434.622 6.864 1 30 IKEFRN C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O ZINC000044386973 290671213 /nfs/dbraw/zinc/67/12/13/290671213.db2.gz AJBZENLMTKDAEK-SKESNUHASA-N 0 0 442.728 6.996 1 30 biogenic IKEFRN C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C ZINC000085545176 291394624 /nfs/dbraw/zinc/39/46/24/291394624.db2.gz OCOYGJIGYNSOIS-HMYDQRPQSA-N 0 0 442.687 7.529 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000038801090 291394725 /nfs/dbraw/zinc/39/47/25/291394725.db2.gz CPFUJAKVJBYWJA-BTRWLOMLSA-N 0 0 448.603 6.316 1 30 biogenic,in-vitro IKEFRN C=C1C[C@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C ZINC000085547190 291395033 /nfs/dbraw/zinc/39/50/33/291395033.db2.gz GSIPEHFNXVOOIA-DKXAKXCOSA-N 0 0 426.685 7.198 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@]3(C)C(C)(C)[C@@H](O)CC[C@]43C)[C@H]2[C@@H]1C ZINC000095918885 291395065 /nfs/dbraw/zinc/39/50/65/291395065.db2.gz IVFSJTPYUPKGPZ-CIOIVMQUSA-N 0 0 440.756 8.415 1 30 biogenic,in-vitro IKEFRN C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@@](C)(c1c(O)cccc1O)O2 ZINC000085645070 291394251 /nfs/dbraw/zinc/39/42/51/291394251.db2.gz FBSSCLRLTPPNMH-DXPJPUQTSA-N 0 0 438.520 5.481 1 30 biogenic,in-vitro IKEFRN CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)C=Cc4ccccc4)CC[C@]3(C)C2C(=O)C1=O ZINC000085967841 291397059 /nfs/dbraw/zinc/39/70/59/291397059.db2.gz BLUKSJXOPCHNNT-FSJLORSQSA-N 0 0 444.571 6.282 1 30 biogenic,in-vitro IKEFRN C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 ZINC000085547233 291395269 /nfs/dbraw/zinc/39/52/69/291395269.db2.gz JEPUIYALBFAVBZ-VABVNSEKSA-N 0 0 426.685 7.056 1 30 biogenic,in-vitro IKEFRN C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1cccc(-c3cccc(O)c3)c1)[C@@]2(O)OC ZINC000085546393 291395272 /nfs/dbraw/zinc/39/52/72/291395272.db2.gz IOYQYPJTIDOCKK-CCELUNPOSA-N 0 0 432.560 5.278 1 30 biogenic,in-vitro IKEFRN CCC/C=C/C(=O)CCc1cc(CCCOC2CCCCC2)c(O)c(OC2CCCC2)c1 ZINC000085625207 291401349 /nfs/dbraw/zinc/40/13/49/291401349.db2.gz VKZNDHPMAMOLLW-LFYBBSHMSA-N 0 0 442.640 6.854 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCCCCCCC/C=C/C(=O)c1ccc(O)c(OC)c1 ZINC000085648354 291402053 /nfs/dbraw/zinc/40/20/53/291402053.db2.gz YLUYEWZYNOBVNN-QURGRASLSA-N 0 0 444.700 9.181 1 30 biogenic,in-vitro IKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(CO)CC[C@@]3(C)CC[C@]12C ZINC000095486201 291399995 /nfs/dbraw/zinc/39/99/95/291399995.db2.gz GYUVZGGERRSPQY-PKRYXMRBSA-N 0 0 436.636 6.605 1 30 biogenic,in-vitro IKEFRN CCCCC[C@]1(CC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1 ZINC000085628495 291403343 /nfs/dbraw/zinc/40/33/43/291403343.db2.gz LLTJCIXXQOLQCK-LNIWHUFPSA-N 0 0 444.612 5.406 1 30 biogenic,in-vitro IKEFRN COC1=Cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000015263952 291405081 /nfs/dbraw/zinc/40/50/81/291405081.db2.gz JKFYHNPGNCGTJT-UHFFFAOYSA-N 0 0 448.515 5.556 1 30 biogenic,in-vitro IKEFRN CC1=C(C)C(=O)C(CC[C@@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=CC1=O ZINC000085999407 520828882 /nfs/dbraw/zinc/82/88/82/520828882.db2.gz XEXGHDCZBILZDD-TYPXCFOJSA-N 0 0 432.689 7.371 1 30 in-man IKEFRN COc1ccc(/C=N/OC(=O)c2ccc(C(F)(F)F)cc2)cc1OCc1ccccc1 ZINC000014074998 523449988 /nfs/dbraw/zinc/44/99/88/523449988.db2.gz ZDNXWVIYGSZQCC-MZJWZYIUSA-N 0 0 429.394 5.484 1 30 IKEFRN Cc1cccc(/N=C2\S/C(=C3\c4ccccc4NC3=O)C(=O)N2c2cccc(C)c2)c1 ZINC000100145223 524155044 /nfs/dbraw/zinc/15/50/44/524155044.db2.gz SQTBLSXUCCSCNY-YRVJIPIZSA-N 0 0 425.513 5.434 1 30 IKEFRN CC[C@H](CC[C@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000256443527 574422485 /nfs/dbraw/zinc/42/24/85/574422485.db2.gz MEWYFWRPPPAWSI-SWZMCJCYSA-N 0 0 426.685 7.124 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 ZINC000070454375 560048283 /nfs/dbraw/zinc/04/82/83/560048283.db2.gz NIHUANQNBVIFHH-UHFFFAOYSA-N 0 0 446.760 10.242 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCC[C@@H](O)CCCCCC[C@@H](O)CCCCCCC ZINC000070450893 560049103 /nfs/dbraw/zinc/04/91/03/560049103.db2.gz AUIPQQNBPGVNPW-URLMMPGGSA-N 0 0 440.797 9.501 1 30 biogenic,in-vitro IKEFRN COc1cc2c(c(O)c1CC=C(C)CC(=O)C=C(C)C)C(=O)N(CCc1ccccc1)C2 ZINC000103556350 560051486 /nfs/dbraw/zinc/05/14/86/560051486.db2.gz ZJTHOPGQZOXEJX-VXLYETTFSA-N 0 0 433.548 5.014 1 30 biogenic,in-vitro IKEFRN CCCCCC(=O)C=C(O)C=Cc1cc(Cc2ccc3ccccc3c2)c(O)c(OC)c1 ZINC000085596507 560063452 /nfs/dbraw/zinc/06/34/52/560063452.db2.gz YMKMOHYAMPQFLH-WYMLVPIESA-N 0 0 430.544 6.267 1 30 biogenic,in-vitro IKEFRN CCCCCCCC[C@H](CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1)c1ccc2ccccc2c1 ZINC000085510297 560073966 /nfs/dbraw/zinc/07/39/66/560073966.db2.gz VBZRSXSHIUAXCU-BHQRLMAUSA-N 0 0 445.627 7.690 1 30 biogenic,in-vitro IKEFRN CC1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C ZINC000036426065 560086662 /nfs/dbraw/zinc/08/66/62/560086662.db2.gz PVKQKARZQXCEBC-YZMASTOMSA-N 0 0 438.696 7.412 1 30 biogenic,in-vitro IKEFRN COc1ccc(-c2ccc(C(=O)CCCc3ccc4ccccc4c3C(=O)NO)cc2)cc1 ZINC000000588931 562918232 /nfs/dbraw/zinc/91/82/32/562918232.db2.gz PQUSXSDPIZDHLP-UHFFFAOYSA-N 0 0 439.511 5.840 1 30 IKEFRN C=CC[C@H](O)[C@@](NC(=O)OCc1ccccc1)(Sc1ccc(C)cc1)C(F)(F)F ZINC000001865010 562925148 /nfs/dbraw/zinc/92/51/48/562925148.db2.gz XRCRVYIEBLZMFR-AZUAARDMSA-N 0 0 425.472 5.209 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CC)[C@@H]1O ZINC000003934979 562939491 /nfs/dbraw/zinc/93/94/91/562939491.db2.gz UAWFORFCJKVYBB-PTTMGHFTSA-N 0 0 444.700 6.341 1 30 IKEFRN O=C(C=Cc1ccc(Cl)c(Cl)c1)c1nc2ccccc2n1CC(=O)c1ccccc1 ZINC000005596388 562944408 /nfs/dbraw/zinc/94/44/08/562944408.db2.gz ONUIHJFMCZNDKZ-ACCUITESSA-N 0 0 435.310 6.122 1 30 IKEFRN C=C(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(CO)[C@H]3CC[C@]12C)C(C)C ZINC000005962459 562945549 /nfs/dbraw/zinc/94/55/49/562945549.db2.gz XAJQLFZWCOBXMJ-VJENCBHGSA-N 0 0 432.689 5.578 1 30 IKEFRN COc1cc(/C=C2\C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC ZINC000006003568 562945656 /nfs/dbraw/zinc/94/56/56/562945656.db2.gz SXBNEFMSOXFIIQ-RRXXRVPNSA-N 0 0 448.559 5.537 1 30 IKEFRN CSc1ccc(-c2ccccc2[C@@H]2CCC(Cl)(Cl)C[C@H]2C(=O)NCC#N)cc1 ZINC000006733228 562948206 /nfs/dbraw/zinc/94/82/06/562948206.db2.gz GLZDKRQTDOWMEO-VQTJNVASSA-N 0 0 433.404 5.773 1 30 IKEFRN CCCCCCCC1=CC2=CC(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCc1ccccc1 ZINC000008019579 562948950 /nfs/dbraw/zinc/94/89/50/562948950.db2.gz UNPUUUHQFSIEDU-MHZLTWQESA-N 0 0 435.564 5.073 3 30 IKEFRN N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(C2CCCC2)C(=O)c2ccccc2S3)cc1 ZINC000008608099 562957408 /nfs/dbraw/zinc/95/74/08/562957408.db2.gz IODOXPCYEZTYAJ-UHFFFAOYSA-N 0 0 439.540 5.865 1 30 aggregator IKEFRN N#Cc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cccs2)c1 ZINC000009433575 562970921 /nfs/dbraw/zinc/97/09/21/562970921.db2.gz WKZANDWYWAODKM-DNQXCXABSA-N 0 0 441.556 5.482 1 30 IKEFRN C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O ZINC000013367235 562985794 /nfs/dbraw/zinc/98/57/94/562985794.db2.gz DZEAYBRRTVFUAI-KHVHCGRYSA-N 0 0 428.613 6.001 1 30 IKEFRN C=CCN(c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1)C1CC1 ZINC000013794546 563007130 /nfs/dbraw/zinc/00/71/30/563007130.db2.gz LZUIJNPNNDTITG-UHFFFAOYSA-N 0 0 430.394 5.379 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 ZINC000013489600 562990013 /nfs/dbraw/zinc/99/00/13/562990013.db2.gz JRBAIZPPQGWCJN-VWLOTQADSA-N 0 0 439.906 5.185 1 30 IKEFRN C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c([O-])c1 ZINC000013524772 562991506 /nfs/dbraw/zinc/99/15/06/562991506.db2.gz OZNGQEACJHMNOT-UHFFFAOYSA-N 0 0 446.385 5.443 1 30 IKEFRN COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC ZINC000013554015 562993024 /nfs/dbraw/zinc/99/30/24/562993024.db2.gz RFMNZXCDCPAELC-UHFFFAOYSA-N 0 0 448.306 5.199 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559168 562993731 /nfs/dbraw/zinc/99/37/31/562993731.db2.gz RGXWUSMPBUPQSB-AREMUKBSSA-N 0 0 438.918 5.790 1 30 IKEFRN N#Cc1ccc([C@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1 ZINC000013559215 562993749 /nfs/dbraw/zinc/99/37/49/562993749.db2.gz LFEQCNDTFILPLL-VWLOTQADSA-N 0 0 441.943 6.513 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 ZINC000013559154 562993755 /nfs/dbraw/zinc/99/37/55/562993755.db2.gz GPVOQWAYDISNNG-RUZDIDTESA-N 0 0 448.353 6.572 1 30 IKEFRN Cn1cncc1[C@@H](OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 ZINC000013559153 562993824 /nfs/dbraw/zinc/99/38/24/562993824.db2.gz GPVOQWAYDISNNG-VWLOTQADSA-N 0 0 448.353 6.572 1 30 IKEFRN CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1c(Cl)cc(C#N)cc1Cl ZINC000013584818 562995040 /nfs/dbraw/zinc/99/50/40/562995040.db2.gz QZMBEVWXBUMHKI-UHFFFAOYSA-N 0 0 432.355 5.285 1 30 IKEFRN C=C(C)C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000013602213 562996882 /nfs/dbraw/zinc/99/68/82/562996882.db2.gz XVDHZRTXHJBNGO-KLTAGVMUSA-N 0 0 442.772 8.661 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](C)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000013652057 562999247 /nfs/dbraw/zinc/99/92/47/562999247.db2.gz QPTWRYOQVNBAPE-CDWKIFFASA-N 0 0 430.673 5.951 1 30 IKEFRN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(C)=C1C(=O)c2ccccc2C1=O ZINC000013656143 562999386 /nfs/dbraw/zinc/99/93/86/562999386.db2.gz YUXMUDGDLQGFDY-CVKSISIWSA-N 0 0 431.513 6.158 1 30 IKEFRN O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000013734696 563002274 /nfs/dbraw/zinc/00/22/74/563002274.db2.gz OGCPEHODJCLVCJ-UHFFFAOYSA-N 0 0 429.947 5.177 1 30 IKEFRN CCOC(=O)CCCCO/N=C(/[C@H](Cc1ccccc1)n1ccnc1)C1CCCCC1 ZINC000013738934 563002927 /nfs/dbraw/zinc/00/29/27/563002927.db2.gz SSQTYYCKNNMROC-UQWHDRFCSA-N 0 0 425.573 5.353 1 30 IKEFRN CC(C)(C)c1ccccc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013742114 563003396 /nfs/dbraw/zinc/00/33/96/563003396.db2.gz ZDMOPYDSEMQQQO-VLPUBXFQSA-N 0 0 448.651 5.838 1 30 IKEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013760854 563005022 /nfs/dbraw/zinc/00/50/22/563005022.db2.gz ABXCABAFMUGXHR-YAVATZFESA-N 0 0 446.631 5.830 1 30 IKEFRN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O ZINC000013819860 563009975 /nfs/dbraw/zinc/00/99/75/563009975.db2.gz WSOQRILWMPFFKN-REHUZNOOSA-N 0 0 437.451 7.900 1 30 IKEFRN CCCCCNC(=O)Nc1c(C#N)cccc1OCCCn1cnc(-c2ccccc2)c1C ZINC000013827665 563010722 /nfs/dbraw/zinc/01/07/22/563010722.db2.gz ASHMBQAYDPYBHW-UHFFFAOYSA-N 0 0 445.567 5.511 1 30 IKEFRN COc1ccccc1COc1c2cc(C#N)ccn2c(-c2ccccc2)c1-c1ccccc1 ZINC000013859717 563012353 /nfs/dbraw/zinc/01/23/53/563012353.db2.gz OZZOGEXBPFVRQI-UHFFFAOYSA-N 0 0 430.507 6.733 1 30 IKEFRN C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)[C@H]1C ZINC000013977487 563014100 /nfs/dbraw/zinc/01/41/00/563014100.db2.gz RBARJWNZIPXVBN-AVCGANDTSA-N 0 0 440.624 5.271 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1 ZINC000014140980 563014341 /nfs/dbraw/zinc/01/43/41/563014341.db2.gz LXXPVFWDVXTYTB-URAOTHONSA-N 0 0 444.549 7.086 1 30 IKEFRN CC(C)=C[C@H]1Oc2c3ccccc3c3c(c2C2=C1C(=O)c1ccccc1C2=O)C=CC(C)(C)O3 ZINC000014721317 563014956 /nfs/dbraw/zinc/01/49/56/563014956.db2.gz VYNGZASNGVAOMT-JOCHJYFZSA-N 0 0 448.518 6.584 1 30 IKEFRN O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCc1ccccc1F ZINC000014943995 563015092 /nfs/dbraw/zinc/01/50/92/563015092.db2.gz VESCNLUMFAVNJS-PZJWPPBQSA-N 0 0 437.820 5.230 1 30 IKEFRN C=C1CCCC(C)(C)[C@@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c1=O ZINC000014825115 563015097 /nfs/dbraw/zinc/01/50/97/563015097.db2.gz ROCKAKPPZWGROR-QGZVFWFLSA-N 0 0 436.504 5.510 1 30 IKEFRN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccn4)ccc32)c(Cl)cc1Cl ZINC000014945506 563015345 /nfs/dbraw/zinc/01/53/45/563015345.db2.gz NMWUFADFHUXWKT-UHFFFAOYSA-N 0 0 445.309 5.960 1 30 IKEFRN O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)C(F)(F)F)ccc2[nH]1 ZINC000014968452 563016333 /nfs/dbraw/zinc/01/63/33/563016333.db2.gz OAGSIVDGPGETCO-UHFFFAOYSA-N 0 0 442.228 5.113 1 30 IKEFRN COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C#N)O2)C(C)=CC(C)(C)N3 ZINC000014968566 563016369 /nfs/dbraw/zinc/01/63/69/563016369.db2.gz UZIJLTBYAYIURJ-JAIQZWGSSA-N 0 0 442.540 6.499 1 30 IKEFRN C=CCO[C@H](CCc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 ZINC000014968776 563016479 /nfs/dbraw/zinc/01/64/79/563016479.db2.gz KPAXBIAZFPSKKK-GDLZYMKVSA-N 0 0 439.599 7.154 1 30 IKEFRN Cn1cncc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977468 563017177 /nfs/dbraw/zinc/01/71/77/563017177.db2.gz RRBDDKXQELPXIB-UHFFFAOYSA-N 0 0 441.297 5.642 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1O[C@]1(C)CCC=C(C)C ZINC000015195256 563017725 /nfs/dbraw/zinc/01/77/25/563017725.db2.gz ZBGRMKZSJNJFTN-PBLODGSDSA-N 0 0 426.729 9.816 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CCC=C(C)C ZINC000015195250 563017726 /nfs/dbraw/zinc/01/77/26/563017726.db2.gz ZBGRMKZSJNJFTN-RDYFRTLMSA-N 0 0 426.729 9.816 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@H]1O[C@@]1(C)CCC=C(C)C ZINC000015195252 563017730 /nfs/dbraw/zinc/01/77/30/563017730.db2.gz ZBGRMKZSJNJFTN-SVOBQUTNSA-N 0 0 426.729 9.816 1 30 IKEFRN C=CCOc1cc([C@H](C)CCCc2ccc(F)cc2)cc2c1-c1cnccc1C(C)(C)O2 ZINC000017131019 563021403 /nfs/dbraw/zinc/02/14/03/563021403.db2.gz JGNOLEMBWWKEDT-LJQANCHMSA-N 0 0 431.551 7.206 1 30 IKEFRN Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1cccc(Cl)c1)c1ccccc1Cl ZINC000018033138 563022198 /nfs/dbraw/zinc/02/21/98/563022198.db2.gz DWTIRLMTTIEVBS-KOUWUHRQSA-N 0 0 436.302 6.006 1 30 IKEFRN COc1ccc(NN=C2C(C)=C(C#N)C(=O)N=C2c2c(OC)cc3occc3c2OC)cc1 ZINC000018268120 563022404 /nfs/dbraw/zinc/02/24/04/563022404.db2.gz WTYFXSZSYDBQKZ-BYYHNAKLSA-N 0 0 444.447 5.822 1 30 IKEFRN Cc1cc2c(cc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)CC(C)(C)S2 ZINC000025965728 563027712 /nfs/dbraw/zinc/02/77/12/563027712.db2.gz JXHVRXRRSSBGPY-UHFFFAOYSA-N 0 0 449.667 5.224 1 30 IKEFRN CC(C)CC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026469422 563032033 /nfs/dbraw/zinc/03/20/33/563032033.db2.gz CXOGVWIYGNWLIB-BIQLSFLYSA-N 0 0 436.434 5.239 1 30 IKEFRN C=CC[C@H]1C2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CC[C@H]1O ZINC000026726034 563035812 /nfs/dbraw/zinc/03/58/12/563035812.db2.gz DFUJSIYYSMCNEG-MXNFSIJKSA-N 0 0 426.729 8.191 1 30 IKEFRN COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](C/C=C/c2ccccc2)CC1(C)C ZINC000026822797 563036904 /nfs/dbraw/zinc/03/69/04/563036904.db2.gz CJNDWOTWALASFJ-ATQDGZSJSA-N 0 0 444.615 7.200 1 30 IKEFRN CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3cc(N=[N+]=[N-])ccc32)cc1 ZINC000026851189 563037714 /nfs/dbraw/zinc/03/77/14/563037714.db2.gz GUZQAKDCZSMXGS-UHFFFAOYSA-N 0 0 445.468 6.387 1 30 IKEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3=CC[C@@]21C ZINC000026986421 563038591 /nfs/dbraw/zinc/03/85/91/563038591.db2.gz GQHBWBBXPMQHAP-JMNNWOSASA-N 0 0 428.551 5.478 1 30 IKEFRN C=CCN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3[C@@H](C)C[C@@H]12 ZINC000027301643 563041234 /nfs/dbraw/zinc/04/12/34/563041234.db2.gz UKZQKDJVXGRIRE-UOXCOGLWSA-N 0 0 441.744 7.731 1 30 IKEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc(F)c(F)c1)c1ccc(C#N)cc1 ZINC000027706784 563045515 /nfs/dbraw/zinc/04/55/15/563045515.db2.gz GXYWBGKTKUECRM-AREMUKBSSA-N 0 0 440.453 5.415 1 30 IKEFRN CC[C@@]12Cc3cc(OCC(=O)OCc4cccnc4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027898262 563048269 /nfs/dbraw/zinc/04/82/69/563048269.db2.gz AYXMVKPJHOKKCR-HSZRJFAPSA-N 0 0 446.330 5.209 1 30 IKEFRN CC[C@]12Cc3cc(OCC(=O)OCc4cccnc4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027898255 563048273 /nfs/dbraw/zinc/04/82/73/563048273.db2.gz AYXMVKPJHOKKCR-QHCPKHFHSA-N 0 0 446.330 5.209 1 30 IKEFRN Fc1ccccc1CCN=C(Nc1ccc(Br)cn1)SCc1ccccc1 ZINC000027997859 563049191 /nfs/dbraw/zinc/04/91/91/563049191.db2.gz NRQAKONUEDUNLU-UHFFFAOYSA-N 0 0 444.373 5.736 1 30 IKEFRN COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ncc[nH]4)ccc32)c1 ZINC000028334923 563052658 /nfs/dbraw/zinc/05/26/58/563052658.db2.gz MDSIWJSHFYGHPW-HWKANZROSA-N 0 0 436.302 6.059 1 30 IKEFRN Cc1ccccc1-c1cc([C@H](OCc2ccc(C(C)C)cc2)c2cncn2C)ccc1C#N ZINC000028337677 563052749 /nfs/dbraw/zinc/05/27/49/563052749.db2.gz WDWQTILKTDXQON-LJAQVGFWSA-N 0 0 435.571 6.697 1 30 IKEFRN Cc1ccccc1-c1cc([C@@H](OCc2ccccc2[N+](=O)[O-])c2cncn2C)ccc1C#N ZINC000028341198 563052830 /nfs/dbraw/zinc/05/28/30/563052830.db2.gz WNAHDNSGJRGKHV-AREMUKBSSA-N 0 0 438.487 5.482 1 30 IKEFRN COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3ccc(C#Cc4cccnc4)cc32)c1 ZINC000028343560 563052926 /nfs/dbraw/zinc/05/29/26/563052926.db2.gz PYYVPUMDCYDPME-UHFFFAOYSA-N 0 0 445.309 5.960 1 30 IKEFRN Cc1ccccc1-c1cc([C@H](OCc2ccc3ccccc3c2)c2cncn2C)ccc1C#N ZINC000028353132 563053302 /nfs/dbraw/zinc/05/33/02/563053302.db2.gz LXHOIODOXUAYAA-PMERELPUSA-N 0 0 443.550 6.727 1 30 IKEFRN Cc1cccc(-c2cc([C@H](OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C ZINC000028357984 563053392 /nfs/dbraw/zinc/05/33/92/563053392.db2.gz MHNLZNAHRFCLMU-NDEPHWFRSA-N 0 0 432.527 5.754 1 30 IKEFRN Cc1ccccc1-c1cc([C@@H](OCc2cccc3ccccc32)c2cncn2C)ccc1C#N ZINC000028358811 563053443 /nfs/dbraw/zinc/05/34/43/563053443.db2.gz VUGCVJYZZQMGEQ-SSEXGKCCSA-N 0 0 443.550 6.727 1 30 IKEFRN C[C@@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1ccc(F)cc1 ZINC000028361037 563053468 /nfs/dbraw/zinc/05/34/68/563053468.db2.gz PEOGCRADENDYID-CQSZACIVSA-N 0 0 436.487 5.136 1 30 IKEFRN COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1 ZINC000028368880 563053701 /nfs/dbraw/zinc/05/37/01/563053701.db2.gz XXXVGJXTPLVWOD-UHFFFAOYSA-N 0 0 443.934 5.849 1 30 IKEFRN CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(C#N)cc1 ZINC000028389800 563054370 /nfs/dbraw/zinc/05/43/70/563054370.db2.gz XDEGXVBLHPSPBJ-UHFFFAOYSA-N 0 0 443.281 6.041 1 30 IKEFRN C=CCn1cc(-c2ccc(Cl)cc2)c([C@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 ZINC000028465938 563055290 /nfs/dbraw/zinc/05/52/90/563055290.db2.gz VVMFLLNLNDQQEU-QHCPKHFHSA-N 0 0 442.777 7.136 1 30 IKEFRN C=CCn1cc(-c2ccc(Cl)cc2)c([C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 ZINC000028465934 563055294 /nfs/dbraw/zinc/05/52/94/563055294.db2.gz VVMFLLNLNDQQEU-HSZRJFAPSA-N 0 0 442.777 7.136 1 30 IKEFRN COc1ccc(/C=C/C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000028521543 563056009 /nfs/dbraw/zinc/05/60/09/563056009.db2.gz 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CCCCCCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O ZINC000038143028 563096157 /nfs/dbraw/zinc/09/61/57/563096157.db2.gz GUNHTFDKRSISDZ-FQEVSTJZSA-N 0 0 427.582 5.355 3 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C ZINC000038210335 563096957 /nfs/dbraw/zinc/09/69/57/563096957.db2.gz XYHLUHZFBHYCOX-XUODJTAMSA-N 0 0 432.689 6.176 1 30 IKEFRN C=C1CC[C@H]2[C@]3(C)C[C@@H](C=C(C)C)O[C@H]3CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O ZINC000038513209 563097974 /nfs/dbraw/zinc/09/79/74/563097974.db2.gz SXNPXUJAUIINIU-JTLRLOPKSA-N 0 0 426.597 6.017 1 30 IKEFRN CC[C@@H](C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O ZINC000040379161 563099348 /nfs/dbraw/zinc/09/93/48/563099348.db2.gz CIMLTJLAJZUYBN-QOWMIWLMSA-N 0 0 426.597 5.768 1 30 IKEFRN Clc1ccccc1/C=N/c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1 ZINC000040404031 563101070 /nfs/dbraw/zinc/10/10/70/563101070.db2.gz SSNBGPCFISPRNL-ZVBGSRNCSA-N 0 0 437.941 5.059 1 30 IKEFRN 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COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000040430171 563103392 /nfs/dbraw/zinc/10/33/92/563103392.db2.gz HHUONKOYXSHOJU-IVZQSRNASA-N 0 0 442.342 5.528 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000040430169 563103405 /nfs/dbraw/zinc/10/34/05/563103405.db2.gz HHUONKOYXSHOJU-QRQCRPRQSA-N 0 0 442.342 5.528 1 30 IKEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@@H](CCCCCC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040564078 563104585 /nfs/dbraw/zinc/10/45/85/563104585.db2.gz DCXFVNBGNQKMPY-FVQYDKHWSA-N 0 0 446.628 5.321 1 30 IKEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@H](CCCCCC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040564081 563104586 /nfs/dbraw/zinc/10/45/86/563104586.db2.gz DCXFVNBGNQKMPY-XQNOSNPBSA-N 0 0 446.628 5.321 1 30 IKEFRN C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@@]32C)OC1=O ZINC000040568461 563105209 /nfs/dbraw/zinc/10/52/09/563105209.db2.gz VGNYTZJYMIBZFN-SGODOCLESA-N 0 0 440.624 5.271 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@H](CC)CCC(C)(C)O)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000040584600 563105454 /nfs/dbraw/zinc/10/54/54/563105454.db2.gz IYCUGJQSSZMXLX-DNJVXJMRSA-N 0 0 444.700 6.341 1 30 IKEFRN C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@@]32C)OC1=O ZINC000040764412 563106638 /nfs/dbraw/zinc/10/66/38/563106638.db2.gz VGNYTZJYMIBZFN-VWBUBGECSA-N 0 0 440.624 5.271 1 30 IKEFRN C=C(C)[C@@H](CC)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 ZINC000040845044 563107330 /nfs/dbraw/zinc/10/73/30/563107330.db2.gz MNIVAEKDEDQBEP-MBUAVKJGSA-N 0 0 428.701 6.916 1 30 IKEFRN C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO ZINC000040847780 563107697 /nfs/dbraw/zinc/10/76/97/563107697.db2.gz WGSYIFPPMZUQAN-TWTBAZAXSA-N 0 0 426.597 5.312 1 30 IKEFRN C=CCNC(=O)c1cccc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c1 ZINC000040863156 563108461 /nfs/dbraw/zinc/10/84/61/563108461.db2.gz VDHAJHVQMXGSNP-UHFFFAOYSA-N 0 0 449.894 5.010 1 30 IKEFRN CC1=NN(c2ccccc2)[C@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 ZINC000040864308 563108616 /nfs/dbraw/zinc/10/86/16/563108616.db2.gz YSGLCGMAFKOYDR-IXMPHMFNSA-N 0 0 433.508 5.599 1 30 IKEFRN Cc1cc(O)cc2c1O[C@](C)(C=C1C3C[C@@H](O)C(C)(C)O[C@H]1C(C)(C)CCCC3=O)CC2 ZINC000040874416 563109352 /nfs/dbraw/zinc/10/93/52/563109352.db2.gz ZTHCYPHYCZDHSI-GYZWWNDVSA-N 0 0 442.596 5.179 1 30 IKEFRN CC(=O)N1c2cccc(C)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000040875895 563109446 /nfs/dbraw/zinc/10/94/46/563109446.db2.gz JIWBVMQQHFHXEA-HSZRJFAPSA-N 0 0 443.374 6.465 1 30 IKEFRN O=[N+]([O-])c1ccc(-c2csc(N=NCc3cc(Cl)cc(Cl)c3Cl)n2)cc1 ZINC000040876450 563109449 /nfs/dbraw/zinc/10/94/49/563109449.db2.gz JXVMCKGGOBELNB-IFRROFPPSA-N 0 0 427.700 6.125 1 30 IKEFRN C=C(/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CC=O)C(C)C ZINC000040892936 563110136 /nfs/dbraw/zinc/11/01/36/563110136.db2.gz AUSQYKJYXFAPGL-DOILQICDSA-N 0 0 440.624 5.210 1 30 IKEFRN CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CC[C@@H]1O ZINC000040917667 563111573 /nfs/dbraw/zinc/11/15/73/563111573.db2.gz TVYJUATUYSOJRR-WCEFEDQISA-N 0 0 432.404 6.360 1 30 IKEFRN CC1=C(/C=C/C(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)CC[C@H]1O ZINC000040917668 563111591 /nfs/dbraw/zinc/11/15/91/563111591.db2.gz TVYJUATUYSOJRR-QSBSWOEUSA-N 0 0 432.404 6.360 1 30 IKEFRN Clc1cccc(CO/N=C2/c3cccc(Br)c3CC[C@@H]2Cn2ccnc2)c1 ZINC000040918038 563111716 /nfs/dbraw/zinc/11/17/16/563111716.db2.gz WBKWECCRTHPSCY-VRCPTZKISA-N 0 0 444.760 5.483 1 30 IKEFRN COc1ccc(C2=C(NC(=O)c3ccc4ccccc4c3)C(=O)c3ccccc3C2=O)cc1 ZINC000040949782 563113780 /nfs/dbraw/zinc/11/37/80/563113780.db2.gz MBVGCWHBMGTOCF-UHFFFAOYSA-N 0 0 433.463 5.069 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000040954987 563114556 /nfs/dbraw/zinc/11/45/56/563114556.db2.gz VJWBEFLBEDJGIV-QVKFZJNVSA-N 0 0 442.342 5.528 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O ZINC000040955180 563114581 /nfs/dbraw/zinc/11/45/81/563114581.db2.gz WFPGMTGDYDCQLS-LMQQRSCXSA-N 0 0 426.641 5.769 1 30 IKEFRN C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(CCCCC)cc(O)c([C@@H]2C=C(C)CC[C@H]2C(=C)C)c1O ZINC000040979614 563115607 /nfs/dbraw/zinc/11/56/07/563115607.db2.gz PRJYEZQXCUCQCI-YIPNQBBMSA-N 0 0 448.691 8.863 1 30 IKEFRN CC(=CCC/C(C)=C/CC[C@@](C)(O)CCc1cc(O)cc(C)c1O)C(=O)C(=O)CC(C)C ZINC000042890885 563116062 /nfs/dbraw/zinc/11/60/62/563116062.db2.gz BVUCFQIGMWEXII-WOXDSGOHSA-N 0 0 444.612 5.439 1 30 IKEFRN CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O ZINC000042891435 563116078 /nfs/dbraw/zinc/11/60/78/563116078.db2.gz PCIZFQVDNDHRPP-SGWVODBBSA-N 0 0 428.657 5.657 1 30 IKEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@H](O)CCC)co1 ZINC000042891220 563116089 /nfs/dbraw/zinc/11/60/89/563116089.db2.gz KGUNTGZQHAULDS-QPPBQGQZSA-N 0 0 448.604 6.830 1 30 IKEFRN C=C(C)[C@@H]1CC[C@@]2(OO)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 ZINC000042891791 563116119 /nfs/dbraw/zinc/11/61/19/563116119.db2.gz FVDRNFUZMPYFPK-UGWIBKDRSA-N 0 0 444.700 7.247 1 30 IKEFRN Cc1[nH]c2ccccc2c1C(c1c(C)[nH]c2ccccc21)c1ccc(/C=C/C(=O)NO)cc1 ZINC000043066419 563117890 /nfs/dbraw/zinc/11/78/90/563117890.db2.gz JBRDXQXIECYGJU-DTQAZKPQSA-N 0 0 435.527 5.965 1 30 IKEFRN CCCCCCCC(=O)O[C@H]1CC[C@H](/C=C/CCO)C[C@@H]1OC(=O)CCCCCCC ZINC000043100386 563118542 /nfs/dbraw/zinc/11/85/42/563118542.db2.gz OCMVHHORQREAIF-CWLOZIPZSA-N 0 0 438.649 6.270 1 30 IKEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000043197589 563119373 /nfs/dbraw/zinc/11/93/73/563119373.db2.gz JFIPYWOCXPCAFX-NPRMJFGVSA-N 0 0 428.617 5.037 1 30 IKEFRN CCCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 ZINC000043226586 563119746 /nfs/dbraw/zinc/11/97/46/563119746.db2.gz LSVDVSGWHKKGEU-UHFFFAOYSA-N 0 0 432.605 5.163 1 30 IKEFRN CCCCCCCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000043274202 563119795 /nfs/dbraw/zinc/11/97/95/563119795.db2.gz NSJBLJNFEACUIG-NRFANRHFSA-N 0 0 445.516 5.314 1 30 IKEFRN CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043284888 563119811 /nfs/dbraw/zinc/11/98/11/563119811.db2.gz AGOIHCNDEWXAGS-RPWUZVMVSA-N 0 0 433.633 6.266 1 30 IKEFRN CCCCCCCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000043274200 563119826 /nfs/dbraw/zinc/11/98/26/563119826.db2.gz NSJBLJNFEACUIG-OAQYLSRUSA-N 0 0 445.516 5.314 1 30 IKEFRN CCCCCCCCCC(=O)CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043285454 563119850 /nfs/dbraw/zinc/11/98/50/563119850.db2.gz XGWRITBFLXIUKP-UHFFFAOYSA-N 0 0 433.633 6.458 1 30 IKEFRN CCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 ZINC000043411812 563120253 /nfs/dbraw/zinc/12/02/53/563120253.db2.gz CUXDBIAUDYSSLI-FABAWLPWSA-N 0 0 434.617 5.676 1 30 IKEFRN CCCCCCCCCCCCCC[C@@H](C[NH+](CC)CC)NC(=O)CCCC(=O)[O-] ZINC000043426925 563120327 /nfs/dbraw/zinc/12/03/27/563120327.db2.gz REGJGSRWCDYHLS-QHCPKHFHSA-N 0 0 426.686 6.159 1 30 IKEFRN CCCCCCCCCCCCCC[C@H](C[NH+](CC)CC)NC(=O)CCCC(=O)[O-] ZINC000043426927 563120329 /nfs/dbraw/zinc/12/03/29/563120329.db2.gz REGJGSRWCDYHLS-HSZRJFAPSA-N 0 0 426.686 6.159 1 30 IKEFRN CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C ZINC000043422778 563120336 /nfs/dbraw/zinc/12/03/36/563120336.db2.gz WDUHVGNSRNQNID-SANMLTNESA-N 0 0 447.704 8.188 1 30 IKEFRN CCCCCCCNc1nc(NCCCCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000043462862 563120502 /nfs/dbraw/zinc/12/05/02/563120502.db2.gz TWGSAQJGTCHZKD-UHFFFAOYSA-N 0 0 443.596 6.288 1 30 IKEFRN CCCCCCCCCC[C@]1(C)SC(=O)[C@@](C/C=C(/C)CCC=C(C)C)(CCC)C1=O ZINC000043482162 563120630 /nfs/dbraw/zinc/12/06/30/563120630.db2.gz HHBUBCQHJLJXFF-LEASVCQXSA-N 0 0 448.757 8.988 1 30 IKEFRN CCCCCCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000043504272 563120660 /nfs/dbraw/zinc/12/06/60/563120660.db2.gz HTPBTWVCYMRZHF-UHFFFAOYSA-N 0 0 432.402 7.090 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)CCC(=O)OC)cc1 ZINC000043599177 563120934 /nfs/dbraw/zinc/12/09/34/563120934.db2.gz VJDVXEFSIIJXIT-UHFFFAOYSA-N 0 0 431.661 7.716 1 30 IKEFRN CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C#N)cc1 ZINC000043599014 563120936 /nfs/dbraw/zinc/12/09/36/563120936.db2.gz DUMKIWGSKVCGLN-UHFFFAOYSA-N 0 0 438.578 7.935 1 30 IKEFRN CCCCCCCCCCCCCCC[C@@H](O)C[C@]1(OC)CCC2(C=CC(=O)C=C2)O1 ZINC000043617323 563120980 /nfs/dbraw/zinc/12/09/80/563120980.db2.gz LOBKLUVDTHVJSR-VPUSJEBWSA-N 0 0 434.661 6.806 1 30 IKEFRN CCCCCCCCCCCCCCC[C@@H](O)C[C@@]1(OC)CCC2(C=CC(=O)C=C2)O1 ZINC000043617325 563121023 /nfs/dbraw/zinc/12/10/23/563121023.db2.gz LOBKLUVDTHVJSR-XNMGPUDCSA-N 0 0 434.661 6.806 1 30 biogenic,in-vitro IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000043606227 563121028 /nfs/dbraw/zinc/12/10/28/563121028.db2.gz FRJGVHMZFTXEJU-QXMHVHEDSA-N 0 0 445.688 7.400 1 30 IKEFRN CCCCCCCC/C=C\CC[C@H](CCC[C@H](C(=O)Nc1ccccc1)C(C)C)C(C)C ZINC000043640925 563121070 /nfs/dbraw/zinc/12/10/70/563121070.db2.gz HUQXXTSZFWLRDE-VPHBNYBGSA-N 0 0 441.744 9.427 1 30 in-vivo IKEFRN CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1 ZINC000043641111 563121072 /nfs/dbraw/zinc/12/10/72/563121072.db2.gz PTJYHICKLHSYJZ-UHFFFAOYSA-N 0 0 436.633 7.430 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)N2CCCCC2)cc1 ZINC000043706023 563121154 /nfs/dbraw/zinc/12/11/54/563121154.db2.gz JVYCZSFVYFKBJP-UHFFFAOYSA-N 0 0 428.705 8.206 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(CCCC(=O)OCC)cc1 ZINC000043705752 563121197 /nfs/dbraw/zinc/12/11/97/563121197.db2.gz ZSYFLZYWNACURI-UHFFFAOYSA-N 0 0 431.705 8.466 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@@H]1CO1)NC(C)=O ZINC000043706471 563121240 /nfs/dbraw/zinc/12/12/40/563121240.db2.gz JFFSBAITSLBIDY-IZZNHLLZSA-N 0 0 425.698 6.948 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CNC(C)=O)NC(C)=O ZINC000043706333 563121267 /nfs/dbraw/zinc/12/12/67/563121267.db2.gz CLHLYXFMWPMQII-VWLOTQADSA-N 0 0 426.686 5.905 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CNC(C)=O)NC(C)=O ZINC000043706331 563121277 /nfs/dbraw/zinc/12/12/77/563121277.db2.gz CLHLYXFMWPMQII-RUZDIDTESA-N 0 0 426.686 5.905 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CC[C@H]1CO1)NC(C)=O ZINC000043706477 563121307 /nfs/dbraw/zinc/12/13/07/563121307.db2.gz JFFSBAITSLBIDY-UIOOFZCWSA-N 0 0 425.698 6.948 1 30 IKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/O)[C@@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044086751 563121612 /nfs/dbraw/zinc/12/16/12/563121612.db2.gz BUFTXAANMISQCF-DUTFGLQASA-N 0 0 433.677 5.880 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@H](O)CO ZINC000044117284 563121634 /nfs/dbraw/zinc/12/16/34/563121634.db2.gz OZXPGWNBRLSTAI-IFMALSPDSA-N 0 0 428.610 5.313 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(OC)cc1 ZINC000044202149 563121738 /nfs/dbraw/zinc/12/17/38/563121738.db2.gz BPZTVPWTNLWRSN-KHPPLWFESA-N 0 0 443.716 9.232 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CCC(=O)OC)NC(C)=O ZINC000044280252 563121831 /nfs/dbraw/zinc/12/18/31/563121831.db2.gz YFNAZAIJGUFARK-VWLOTQADSA-N 0 0 441.697 6.722 1 30 IKEFRN CC(C)[C@H](C)[C@H]1O[C@H]1[C@@H](C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000044386710 563121977 /nfs/dbraw/zinc/12/19/77/563121977.db2.gz JGMLQNJRYQNAPU-AFMXNGOSSA-N 0 0 430.673 5.737 1 30 IKEFRN CCCCCCCCCCCCCCCc1nc2ccccc2c(O)c1C(=O)OCC ZINC000044405541 563122043 /nfs/dbraw/zinc/12/20/43/563122043.db2.gz QIAFIRCVURSDHJ-UHFFFAOYSA-N 0 0 427.629 7.339 1 30 IKEFRN C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@H](C)CCc3ccc(F)cc3)cc1OC2(C)C ZINC000045167312 563122360 /nfs/dbraw/zinc/12/23/60/563122360.db2.gz HJPXNGOZYDYWTF-UXHICEINSA-N 0 0 447.594 6.167 1 30 IKEFRN CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)C1c1nc2cc(C#N)ccc2n1C ZINC000045252889 563126751 /nfs/dbraw/zinc/12/67/51/563126751.db2.gz VUQWTXMZRMXJML-NRFANRHFSA-N 0 0 435.318 5.394 1 30 IKEFRN Cc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)Nc5cccc(C#N)c5)cc4)c3)nc21 ZINC000045302340 563129482 /nfs/dbraw/zinc/12/94/82/563129482.db2.gz TTWPVOXSHJPKNA-UHFFFAOYSA-N 0 0 443.510 6.721 1 30 IKEFRN Cc1cc(NC(=O)[C@H](CC2CCCCC2)Nc2ccc(C#N)c3ccccc23)ccc1F ZINC000045302358 563129512 /nfs/dbraw/zinc/12/95/12/563129512.db2.gz MLYFHXFFYDBELB-SANMLTNESA-N 0 0 429.539 6.549 1 30 IKEFRN C=CCNC(=O)c1ccc2c(c1)N=C(C[C@H](C)c1ccccc1)N(CC1CCCCC1)C2 ZINC000045302871 563129713 /nfs/dbraw/zinc/12/97/13/563129713.db2.gz GMSJJGJDEACWJB-NRFANRHFSA-N 0 0 429.608 6.222 1 30 IKEFRN CC(C)(O)c1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(Cl)cc3c2c1 ZINC000045318678 563130107 /nfs/dbraw/zinc/13/01/07/563130107.db2.gz JDRVKUPJDVCWMU-UHFFFAOYSA-N 0 0 436.902 6.160 1 30 IKEFRN CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000045324498 563130893 /nfs/dbraw/zinc/13/08/93/563130893.db2.gz GAVJJSCEVDWWOA-UHFFFAOYSA-N 0 0 441.944 6.110 1 30 IKEFRN CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cccc(Cl)c1 ZINC000045324427 563130897 /nfs/dbraw/zinc/13/08/97/563130897.db2.gz KEGIDAPVJFXGLQ-UHFFFAOYSA-N 0 0 441.944 6.110 1 30 IKEFRN CCCCC[C@@H](C)N=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br ZINC000045335590 563131320 /nfs/dbraw/zinc/13/13/20/563131320.db2.gz MPXCSUUBWISUOQ-CQSZACIVSA-N 0 0 449.349 5.912 1 30 IKEFRN COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2)cc1[N+](=O)[O-] ZINC000045353975 563132400 /nfs/dbraw/zinc/13/24/00/563132400.db2.gz BJCZTEUDQLRHIM-XDHOZWIPSA-N 0 0 449.459 5.053 1 30 IKEFRN CC1(C)C[C@@H](N=C(NC#N)Nc2ccc(Cl)cc2)c2cc(Br)ccc2O1 ZINC000045354398 563132406 /nfs/dbraw/zinc/13/24/06/563132406.db2.gz ZXZPYYOWNSYDPR-MRXNPFEDSA-N 0 0 433.737 5.243 1 30 IKEFRN C[C@H](NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1)c1ccccc1 ZINC000045357221 563132725 /nfs/dbraw/zinc/13/27/25/563132725.db2.gz KBIYVGIDQMDTMC-WYZSWBMLSA-N 0 0 430.529 5.336 1 30 IKEFRN C=CCN(CC=C)Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C ZINC000049035372 563136188 /nfs/dbraw/zinc/13/61/88/563136188.db2.gz YHTSKZSXODKYFR-UHFFFAOYSA-N 0 0 436.909 5.896 1 30 IKEFRN CCC1(CC)C(=O)N(c2ccc(C)cc2)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1 ZINC000049049241 563136782 /nfs/dbraw/zinc/13/67/82/563136782.db2.gz MQNOMYXZAXKUJV-UHFFFAOYSA-N 0 0 431.483 5.582 1 30 IKEFRN c1ccc([C@H]2CSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1 ZINC000049089948 563138139 /nfs/dbraw/zinc/13/81/39/563138139.db2.gz MXPGUMXPYQQMOV-OAQYLSRUSA-N 0 0 430.602 6.016 1 30 IKEFRN Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1Cc1ccccc1 ZINC000049111381 563138248 /nfs/dbraw/zinc/13/82/48/563138248.db2.gz HWHMKENFWONUJL-FOCLMDBBSA-N 0 0 437.543 5.211 1 30 IKEFRN CCCCCCCCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@@]1(C)OC2=O ZINC000049757041 563139241 /nfs/dbraw/zinc/13/92/41/563139241.db2.gz AJMOTYVQXGVOQB-AREMUKBSSA-N 0 0 442.552 6.029 1 30 IKEFRN CCCCCCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 ZINC000049761860 563139248 /nfs/dbraw/zinc/13/92/48/563139248.db2.gz WOFCSDDMWYVYFX-QHCPKHFHSA-N 0 0 430.633 5.366 1 30 IKEFRN CCCCCCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000049777948 563139539 /nfs/dbraw/zinc/13/95/39/563139539.db2.gz WRBQZNHOCPTWFN-LOSJGSFVSA-N 0 0 430.541 5.711 1 30 IKEFRN CCCCCCCCCCCCCCCCCCNC(=O)c1cnc(-c2ccccc2)[nH]1 ZINC000049872072 563140446 /nfs/dbraw/zinc/14/04/46/563140446.db2.gz FTRUYSVNGFUHGQ-UHFFFAOYSA-N 0 0 439.688 8.068 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@]12C)C(C)C ZINC000049881767 563140645 /nfs/dbraw/zinc/14/06/45/563140645.db2.gz GPCQIPUVKXSNKM-JGRLSXHCSA-N 0 0 430.673 5.737 1 30 IKEFRN CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)N/N=C\c2ccccc2Cl)CC1 ZINC000053295160 563141808 /nfs/dbraw/zinc/14/18/08/563141808.db2.gz SVFNKOLNKUUSDX-DXWFFUGYSA-N 0 0 436.065 5.584 1 30 IKEFRN COc1cc(C#N)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc21 ZINC000053296349 563141823 /nfs/dbraw/zinc/14/18/23/563141823.db2.gz CXWSGCNAWHKRLU-UHFFFAOYSA-N 0 0 427.851 5.571 1 30 IKEFRN COc1ccc(C=NNc2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)cc1O ZINC000058523713 563143903 /nfs/dbraw/zinc/14/39/03/563143903.db2.gz ZVUNESMRPFCKGG-JQAMDZJQSA-N 0 0 429.320 5.433 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CCC(C)(C)O)C[C@H]1O ZINC000058540940 563144195 /nfs/dbraw/zinc/14/41/95/563144195.db2.gz BNFMTXDIGGYUDP-GLIRBNIOSA-N 0 0 444.700 6.341 1 30 IKEFRN COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC=C(C)C)cc1OC ZINC000058564047 563144598 /nfs/dbraw/zinc/14/45/98/563144598.db2.gz MLGSOUQPJHLBJG-YRNVUSSQSA-N 0 0 436.548 6.290 1 30 IKEFRN C[C@@]12CC[C@@H]3[C@H](CCC4=C(Sc5ccc([N+](=O)[O-])cc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O ZINC000058635052 563145919 /nfs/dbraw/zinc/14/59/19/563145919.db2.gz IGCYFQGHDYXXLF-OJHURRHCSA-N 0 0 439.577 6.116 1 30 IKEFRN O=C1CCCCCCCCCC/C(=N\OC(=O)COc2ccc(Cl)cc2)CCCO1 ZINC000059051866 563146142 /nfs/dbraw/zinc/14/61/42/563146142.db2.gz CJHLOJDZYWIXST-LKUDQCMESA-N 0 0 437.964 5.856 1 30 IKEFRN CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(C(F)(F)F)ccc2S1(=O)=O ZINC000059883560 563146929 /nfs/dbraw/zinc/14/69/29/563146929.db2.gz IUIUYCYRQWCRBR-KRWDZBQOSA-N 0 0 435.508 5.065 3 30 IKEFRN COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1F ZINC000064274698 563152537 /nfs/dbraw/zinc/15/25/37/563152537.db2.gz DDPAWOCLCBBTPS-NDENLUEZSA-N 0 0 436.479 5.592 1 30 IKEFRN CCCCCCCCCc1ccc(-c2cccc([C@@]3(O)NC(=O)c4cnccc43)c2)cc1 ZINC000064415824 563152888 /nfs/dbraw/zinc/15/28/88/563152888.db2.gz GGFIWIATBNCHQX-NDEPHWFRSA-N 0 0 428.576 5.979 1 30 IKEFRN O=C(/C(=C\c1ccc(O)cc1)SCc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000064485747 563153669 /nfs/dbraw/zinc/15/36/69/563153669.db2.gz FKRRDDQDZOVDGC-FYJGNVAPSA-N 0 0 443.337 6.451 1 30 IKEFRN Cc1ccc(CS/C(=C/c2ccc(O)c(O)c2O)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064527680 563154559 /nfs/dbraw/zinc/15/45/59/563154559.db2.gz JJIVPHLGWKUSQZ-UDWIEESQSA-N 0 0 426.921 5.922 1 30 IKEFRN Cc1ccc(S/C(=C/c2ccc(F)c(C)c2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064531939 563154885 /nfs/dbraw/zinc/15/48/85/563154885.db2.gz NZOKLTVTLNSHHC-HYARGMPZSA-N 0 0 441.365 7.221 1 30 IKEFRN C=CCn1c(=S)[nH]nc1-c1ccccc1Nc1ccc(C2N=NC(=S)N2CC=C)cc1 ZINC000064532272 563154960 /nfs/dbraw/zinc/15/49/60/563154960.db2.gz CCKDLCCWIWWNEM-UHFFFAOYSA-N 0 0 447.593 5.270 1 30 IKEFRN CCCCCCCCn1cc(CNS(C)(=O)=O)c2cc(-c3cccc(C)c3)ccc21 ZINC000064540863 563155360 /nfs/dbraw/zinc/15/53/60/563155360.db2.gz MVZQYKANMPOXMT-UHFFFAOYSA-N 0 0 426.626 6.026 1 30 IKEFRN CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(C)c3)ccc21 ZINC000064548952 563155515 /nfs/dbraw/zinc/15/55/15/563155515.db2.gz ZJUOLZJBAOMEMI-UHFFFAOYSA-N 0 0 432.652 7.388 1 30 IKEFRN Cc1ccc(S/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064553094 563155867 /nfs/dbraw/zinc/15/58/67/563155867.db2.gz QFAAPENOGJXNGM-FYJGNVAPSA-N 0 0 427.884 6.712 1 30 IKEFRN CC(C)(O)c1ccc(C#Cc2ccc(-c3c[nH]c(-c4c(F)cccc4Cl)n3)cc2)cc1 ZINC000064560161 563156187 /nfs/dbraw/zinc/15/61/87/563156187.db2.gz HNZXFAPNKDNBDE-UHFFFAOYSA-N 0 0 430.910 6.163 1 30 IKEFRN C=CC[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 ZINC000064623295 563156597 /nfs/dbraw/zinc/15/65/97/563156597.db2.gz GSFDFZOSYZNZOA-NAXNBDRESA-N 0 0 428.745 8.271 1 30 IKEFRN O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2F)cc1 ZINC000066074184 563157293 /nfs/dbraw/zinc/15/72/93/563157293.db2.gz RCRANDNNSAQTLL-XLUWADSXSA-N 0 0 445.368 5.404 1 30 IKEFRN O=C(NCc1ccccc1)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 ZINC000066111993 563158896 /nfs/dbraw/zinc/15/88/96/563158896.db2.gz KGDVBGUEBSNUJT-UHFFFAOYSA-N 0 0 430.551 5.998 1 30 IKEFRN CCCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C ZINC000066259892 563160719 /nfs/dbraw/zinc/16/07/19/563160719.db2.gz DUUXCCPQNNWALD-UHFFFAOYSA-N 0 0 428.527 5.567 1 30 IKEFRN COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 ZINC000066263613 563161015 /nfs/dbraw/zinc/16/10/15/563161015.db2.gz GKWZEZZYIJWJLJ-GXDHUFHOSA-N 0 0 426.472 5.529 1 30 IKEFRN N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cccc(Cl)c2)c1 ZINC000068197400 563161113 /nfs/dbraw/zinc/16/11/13/563161113.db2.gz IBUQVQMKCYQHFD-UHFFFAOYSA-N 0 0 443.912 5.042 1 30 IKEFRN C=C(c1ccccc1)[C@@]12CC[C@H](OC(C)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 ZINC000071329884 563162349 /nfs/dbraw/zinc/16/23/49/563162349.db2.gz IMHADFPYWUQVQI-XEVVZDEMSA-N 0 0 428.616 7.856 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(OC)cc2)cc1 ZINC000071341648 563162648 /nfs/dbraw/zinc/16/26/48/563162648.db2.gz XYUDINTZRFJPNE-JLVWRENBSA-N 0 0 430.500 5.788 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)cc(F)c2)cc1C ZINC000072103899 563162938 /nfs/dbraw/zinc/16/29/38/563162938.db2.gz DKWWYIWDHSDXKD-UHFFFAOYSA-N 0 0 429.492 5.416 1 30 IKEFRN C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NC1CCCCC1 ZINC000072111992 563163416 /nfs/dbraw/zinc/16/34/16/563163416.db2.gz RHLSRRIHLQGXRQ-KUNBZCJQSA-N 0 0 441.612 6.459 1 30 IKEFRN N#Cc1c(Sc2ccccc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000072117131 563163743 /nfs/dbraw/zinc/16/37/43/563163743.db2.gz BSVSJRNEHVWPNC-UHFFFAOYSA-N 0 0 446.000 7.112 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2c(F)cccc2F)cc1C ZINC000072141383 563164585 /nfs/dbraw/zinc/16/45/85/563164585.db2.gz BLFZUZPZGAGSJA-UHFFFAOYSA-N 0 0 429.492 5.416 1 30 IKEFRN C#CCn1cc(C2(c3cn(CC#C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21 ZINC000072175230 563165379 /nfs/dbraw/zinc/16/53/79/563165379.db2.gz MINZLZGBOOAIQW-UHFFFAOYSA-N 0 0 439.518 5.149 1 30 IKEFRN C=CC(=O)N1C/C(=C\c2ccc3ccccc3c2)C(=O)/C(=C/c2ccc3ccccc3c2)C1 ZINC000072176020 563165488 /nfs/dbraw/zinc/16/54/88/563165488.db2.gz CJEBUSDNEGAWKO-XUIWWLCJSA-N 0 0 429.519 6.057 1 30 IKEFRN CC(C)=CCCC(C)=CC=C1C(=O)c2ccccc2C(=O)C1CC=C(C)CCC=C(C)C ZINC000072177165 563165940 /nfs/dbraw/zinc/16/59/40/563165940.db2.gz RFLKWKUSIMPBIK-GJHDBBOXSA-N 0 0 430.632 8.528 1 30 IKEFRN O=C(/C=C/c1ccc(OCc2cc(Cl)ccc2Cl)cc1)c1ccc(-n2ccnc2)cc1 ZINC000072179879 563166665 /nfs/dbraw/zinc/16/66/65/563166665.db2.gz CRASAXPPCNAHPG-KGVSQERTSA-N 0 0 449.337 6.654 1 30 IKEFRN C[C@@H]1CCc2ccccc2N1/C(=N\O)c1ccc(Oc2cccc3c2OC(C)(C)C3)nc1 ZINC000072180190 563166733 /nfs/dbraw/zinc/16/67/33/563166733.db2.gz NAYNXFVCZCFGTF-DBDXMPDSSA-N 0 0 429.520 5.565 1 30 IKEFRN Cc1ccc(/C(=N/O)NCc2cc(F)ccc2F)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072180509 563166950 /nfs/dbraw/zinc/16/69/50/563166950.db2.gz RPWMBLLEHDJSBN-UHFFFAOYSA-N 0 0 438.261 5.693 1 30 IKEFRN CCOc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1 ZINC000072181992 563167319 /nfs/dbraw/zinc/16/73/19/563167319.db2.gz ZQVZGUIDVMKPCB-UHFFFAOYSA-N 0 0 437.565 5.537 1 30 IKEFRN O/N=C(/c1ccnc(Oc2cc(Cl)ccc2Cl)c1)N1CCN(c2ccccc2)CC1 ZINC000072181953 563167329 /nfs/dbraw/zinc/16/73/29/563167329.db2.gz QKTLTJHTKFYZDN-ROMGYVFFSA-N 0 0 443.334 5.139 1 30 IKEFRN COc1cccc(CN/C(=N\O)c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)c1 ZINC000072185667 563168085 /nfs/dbraw/zinc/16/80/85/563168085.db2.gz VUQIWFMOYHBEPR-UHFFFAOYSA-N 0 0 439.471 5.708 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072186351 563168269 /nfs/dbraw/zinc/16/82/69/563168269.db2.gz GLDHICOCMCLQQC-BBRMVZONSA-N 0 0 436.383 6.429 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072186350 563168291 /nfs/dbraw/zinc/16/82/91/563168291.db2.gz GLDHICOCMCLQQC-XJKSGUPXSA-N 0 0 436.383 6.429 1 30 IKEFRN Cc1ccc(/C(=N/O)N[C@@H]2CCc3ccccc32)c(Oc2c(F)c(F)cc(F)c2F)n1 ZINC000072186369 563168296 /nfs/dbraw/zinc/16/82/96/563168296.db2.gz GJFQUPQFUWJBOV-QGZVFWFLSA-N 0 0 431.389 5.152 1 30 IKEFRN Cc1cc(Oc2nc(C)ccc2/C(=N/O)NCc2c(F)cccc2F)cc(C(C)C)c1 ZINC000072186366 563168311 /nfs/dbraw/zinc/16/83/11/563168311.db2.gz STSRCBVJZMAXDG-UHFFFAOYSA-N 0 0 425.479 5.818 1 30 IKEFRN N#Cc1cccc(COc2cc(=O)c3c(O)c(OCc4cccc(Cl)c4)ccc3o2)c1 ZINC000073129532 563168619 /nfs/dbraw/zinc/16/86/19/563168619.db2.gz RBYGSVFUMJOYFW-UHFFFAOYSA-N 0 0 433.847 5.182 1 30 IKEFRN CCCC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CCCC ZINC000073140915 563168957 /nfs/dbraw/zinc/16/89/57/563168957.db2.gz WNMBTBBARNRLKB-BIFPGVLTSA-N 0 0 427.589 6.106 1 30 IKEFRN N#Cc1ccn2c(c1)c(O[S@@](=O)c1cccs1)c(-c1ccccc1)c2-c1ccccc1 ZINC000073157015 563169131 /nfs/dbraw/zinc/16/91/31/563169131.db2.gz CELWGOQQPFRWOC-HKBQPEDESA-N 0 0 440.549 6.308 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O ZINC000073160462 563169398 /nfs/dbraw/zinc/16/93/98/563169398.db2.gz TUNHCPZKNYPWTH-KTKRTIGZSA-N 0 0 438.608 7.565 1 30 IKEFRN CCCCCCCCCCCCSc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1 ZINC000073163804 563169624 /nfs/dbraw/zinc/16/96/24/563169624.db2.gz OGPFXDSJOOAYCF-VWLOTQADSA-N 0 0 426.626 6.031 1 30 IKEFRN Cc1cc(Oc2ccc(C=NNc3nc4ccc([N+](=O)[O-])cc4s3)cc2)ccc1Cl ZINC000073219245 563170412 /nfs/dbraw/zinc/17/04/12/563170412.db2.gz ZADGJOSFEKSMPA-FMCGGJTJSA-N 0 0 438.896 6.405 1 30 IKEFRN Cc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3ncncc3C2=O)cc1C ZINC000073223740 563170888 /nfs/dbraw/zinc/17/08/88/563170888.db2.gz LJCQGZNXZWOORC-UHFFFAOYSA-N 0 0 432.570 5.885 1 30 IKEFRN Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(I)s3)cc2c1 ZINC000073225039 563171173 /nfs/dbraw/zinc/17/11/73/563171173.db2.gz NVXCGLNTFZRWGW-HWKANZROSA-N 0 0 439.705 5.759 1 30 IKEFRN COc1ccc2[nH]c(=NN=Cc3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 ZINC000073240349 563171207 /nfs/dbraw/zinc/17/12/07/563171207.db2.gz OVYLUJQZRHHDQS-MSXFZWOLSA-N 0 0 444.343 6.850 1 30 IKEFRN N#C[C@@H](c1c(F)cccc1Cl)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073241685 563171409 /nfs/dbraw/zinc/17/14/09/563171409.db2.gz BKRQCXBJBFEUEJ-KRWDZBQOSA-N 0 0 438.289 5.546 1 30 IKEFRN COc1cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O ZINC000073280401 563171808 /nfs/dbraw/zinc/17/18/08/563171808.db2.gz TUPVJEMTJUGNNC-KAVGSWPWSA-N 0 0 444.281 5.292 1 30 IKEFRN CC(C)c1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 ZINC000073294977 563172062 /nfs/dbraw/zinc/17/20/62/563172062.db2.gz DVXVWCSHCWEECC-FLVNPGIRSA-N 0 0 446.675 7.332 1 30 IKEFRN Cc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C ZINC000073310625 563172209 /nfs/dbraw/zinc/17/22/09/563172209.db2.gz KPFAOODAYCUZPY-JDUMKTKRSA-N 0 0 434.620 5.728 1 30 IKEFRN N#C[C@H](c1coc2ccccc21)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073314931 563172402 /nfs/dbraw/zinc/17/24/02/563172402.db2.gz LVGRLWVROPWLPG-HXUWFJFHSA-N 0 0 425.875 5.500 1 30 IKEFRN Cc1ccc([C@@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073351259 563172562 /nfs/dbraw/zinc/17/25/62/563172562.db2.gz YHRSHYPEMSYDSM-OAQYLSRUSA-N 0 0 444.332 5.171 1 30 IKEFRN CCCCCCCSC[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000073353642 563172639 /nfs/dbraw/zinc/17/26/39/563172639.db2.gz PFASJRQFQOEXMR-NDEPHWFRSA-N 0 0 448.672 7.060 1 30 IKEFRN CCCCCCCCCCCCCCCCCC(=O)/C=C/CCCOC[C@H](O)CO ZINC000082148996 563172954 /nfs/dbraw/zinc/17/29/54/563172954.db2.gz MPKDTHFYJOEPQV-FMPYCDKLSA-N 0 0 426.682 6.523 1 30 IKEFRN COc1cccc(NC(=O)N2CCc3nc(Nc4cc(Cl)cc(Cl)c4)ncc3C2)c1 ZINC000082079764 563173024 /nfs/dbraw/zinc/17/30/24/563173024.db2.gz PXAYPSDSEVFJKO-UHFFFAOYSA-N 0 0 444.322 5.139 3 30 IKEFRN CC(C)Cc1ccc([C@@H](C)C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1 ZINC000082158102 563173879 /nfs/dbraw/zinc/17/38/79/563173879.db2.gz XPHGQUBMKGTFJC-LBGKPPMZSA-N 0 0 428.576 6.411 1 30 IKEFRN CC(C)Cc1ccc([C@H](C)C(=O)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000082158101 563173888 /nfs/dbraw/zinc/17/38/88/563173888.db2.gz TWUWOIUVUMLCKZ-VEMGOHLESA-N 0 0 430.504 6.253 1 30 IKEFRN CC(C)=CCC/C=C/CC/C(C)=C/CCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O ZINC000084596811 563174133 /nfs/dbraw/zinc/17/41/33/563174133.db2.gz DKYMTNLAPMZNMP-DYCQUIRCSA-N 0 0 430.632 8.528 1 30 IKEFRN C=CCn1c2ccccc2cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000084707899 563177000 /nfs/dbraw/zinc/17/70/00/563177000.db2.gz AIGLCLSHOFJAAA-VWLOTQADSA-N 0 0 425.532 5.409 1 30 IKEFRN CCCCCCCCCCCCCCCCCc1nn2c(nnc2-c2ccccc2)s1 ZINC000084709957 563177222 /nfs/dbraw/zinc/17/72/22/563177222.db2.gz RHEUSCBATPDBKY-UHFFFAOYSA-N 0 0 440.701 8.267 1 30 IKEFRN C=CCn1cc(CC(=O)NC2CCCCC2)c2cc(OCc3cccc(OC)c3)ccc21 ZINC000084730469 563178520 /nfs/dbraw/zinc/17/85/20/563178520.db2.gz MBQTZZWESGSTGX-UHFFFAOYSA-N 0 0 432.564 5.406 1 30 IKEFRN CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2C[C@H](O)C(C(C)=O)=C[C@@]12C ZINC000084739751 563178959 /nfs/dbraw/zinc/17/89/59/563178959.db2.gz JBPWKIMADBDSID-QGERINELSA-N 0 0 430.629 5.473 1 30 IKEFRN C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccc(O)cc3)ccc21 ZINC000084742416 563179293 /nfs/dbraw/zinc/17/92/93/563179293.db2.gz SLQDUXPNRLHRBC-UHFFFAOYSA-N 0 0 426.560 5.899 1 30 IKEFRN C#Cc1cccc(Nc2nc(Nc3cc(C)ccc3F)nc3cc(OC)c(OC)cc32)c1 ZINC000095560438 563182142 /nfs/dbraw/zinc/18/21/42/563182142.db2.gz NRXQMHBAILDHPH-UHFFFAOYSA-N 0 0 428.467 5.563 1 30 IKEFRN N#CC1(n2cc([C@@H](NC(=O)c3csc(-c4ccccc4)c3)C3CCCCC3)nn2)CC1 ZINC000095561883 563182486 /nfs/dbraw/zinc/18/24/86/563182486.db2.gz CIEIZEFQWRKQBS-QFIPXVFZSA-N 0 0 431.565 5.071 1 30 IKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCC)C[C@@]2(C(=O)OC)CCCCC=C12 ZINC000095569239 563184009 /nfs/dbraw/zinc/18/40/09/563184009.db2.gz CSVQYBGJLJJBRN-RLWLMLJZSA-N 0 0 448.648 5.119 3 30 IKEFRN CCCC1=C(C(=O)OCC)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095571662 563184620 /nfs/dbraw/zinc/18/46/20/563184620.db2.gz YITMUJBUDRUIOZ-VWLOTQADSA-N 0 0 443.587 6.301 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000095573276 563185062 /nfs/dbraw/zinc/18/50/62/563185062.db2.gz SQSABQNRVFVKDA-RBJSKKJNSA-N 0 0 449.550 5.888 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000095573278 563185096 /nfs/dbraw/zinc/18/50/96/563185096.db2.gz SQSABQNRVFVKDA-UFHPHHKVSA-N 0 0 449.550 5.888 1 30 IKEFRN C[C@@H](CS(=O)(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc21)c1ccccc1 ZINC000095575076 563185536 /nfs/dbraw/zinc/18/55/36/563185536.db2.gz MXRNEBGFCGOTKX-VEMGOHLESA-N 0 0 429.541 5.873 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](CC(C)C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000095575281 563185603 /nfs/dbraw/zinc/18/56/03/563185603.db2.gz RTOJCKNSHFUOTQ-SIBVEZHUSA-N 0 0 429.560 5.767 1 30 IKEFRN C[C@H](CS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1)c1ccccc1 ZINC000095577596 563186342 /nfs/dbraw/zinc/18/63/42/563186342.db2.gz KVNCEFHJKHLWIO-IPISDEMTSA-N 0 0 429.541 5.873 1 30 IKEFRN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccn2)cc1 ZINC000095577526 563186368 /nfs/dbraw/zinc/18/63/68/563186368.db2.gz ARACGEWDWSGCLO-QHCPKHFHSA-N 0 0 430.548 5.306 1 30 IKEFRN Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C#N)nc1N2 ZINC000095577996 563186587 /nfs/dbraw/zinc/18/65/87/563186587.db2.gz UAVBKLSQGLKZKO-UHFFFAOYSA-N 0 0 446.576 5.320 1 30 IKEFRN O/N=C(\CSc1ccccc1C(F)(F)F)c1cc(C(F)(F)F)nn1C1CCCC1 ZINC000095578493 563186760 /nfs/dbraw/zinc/18/67/60/563186760.db2.gz WWGGHFIMLDRNQY-LGJNPRDNSA-N 0 0 437.409 6.006 1 30 IKEFRN CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095582580 563187964 /nfs/dbraw/zinc/18/79/64/563187964.db2.gz FZFCWIUTEAEDBN-FWSGGDPPSA-N 0 0 444.700 6.175 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@@]2(O)CC[C@H]2[C@H](C)[C@@H](O)CC[C@@]21C)C(C)C ZINC000095583420 563188293 /nfs/dbraw/zinc/18/82/93/563188293.db2.gz VFYHLCIHPSUCBD-RLMSMOSBSA-N 0 0 446.716 5.966 1 30 IKEFRN COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCC=C(C)C ZINC000095588642 563189460 /nfs/dbraw/zinc/18/94/60/563189460.db2.gz SXIOXXYFQLNLKF-JXMROGBWSA-N 0 0 434.532 6.129 1 30 IKEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(C)c(Cl)c1 ZINC000095589666 563189719 /nfs/dbraw/zinc/18/97/19/563189719.db2.gz RMFODXRGDRYSLU-UHFFFAOYSA-N 0 0 446.938 5.658 1 30 IKEFRN CCCCNC(=O)COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)c2ccccc2)cc1 ZINC000095589929 563189818 /nfs/dbraw/zinc/18/98/18/563189818.db2.gz ULQKRXRDKMSLPI-LGUFXXKBSA-N 0 0 443.543 5.414 1 30 IKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000095594718 563191122 /nfs/dbraw/zinc/19/11/22/563191122.db2.gz APKCYHKDAHPZJT-BUHFOSPRSA-N 0 0 425.484 5.824 1 30 IKEFRN N#Cc1c2c(c(-c3ccc(Br)cc3)c(C#N)c1N)S[C@H](c1ccccc1)C2 ZINC000095601425 563192801 /nfs/dbraw/zinc/19/28/01/563192801.db2.gz VQMOQDQKYUVCEP-IBGZPJMESA-N 0 0 432.346 5.831 1 30 IKEFRN Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nnc1Cl ZINC000095605232 563193980 /nfs/dbraw/zinc/19/39/80/563193980.db2.gz CMQRBQGCJJYQNH-UHFFFAOYSA-N 0 0 429.705 5.917 1 30 IKEFRN Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000095614967 563194236 /nfs/dbraw/zinc/19/42/36/563194236.db2.gz YBBWTVGRVHTTDD-MOSHPQCFSA-N 0 0 441.478 6.005 1 30 in-vitro IKEFRN N#Cc1c(F)c(Cl)c(Nc2ccc(Nc3ccccc3)c3c(=O)[nH]cnc23)c(C#N)c1F ZINC000096932873 563198951 /nfs/dbraw/zinc/19/89/51/563198951.db2.gz VDCLIUJMUWGXGN-UHFFFAOYSA-N 0 0 448.820 5.085 1 30 IKEFRN O=C1N/C(=N\c2nnc(-c3ccc(F)cc3)s2)S/C1=C\c1c(F)cccc1Cl ZINC000096932926 563198953 /nfs/dbraw/zinc/19/89/53/563198953.db2.gz ARRVBJOCZZYHTO-ZSOIEALJSA-N 0 0 434.880 5.028 1 30 IKEFRN O=C1N2CCC[C@H]2c2c(N=Cc3ccc(Cl)cc3)nc(=S)[nH]c2N1c1ccccc1 ZINC000096935387 563199484 /nfs/dbraw/zinc/19/94/84/563199484.db2.gz MMNWJFPGUDIIQR-PDERCVKFSA-N 0 0 435.940 5.952 1 30 IKEFRN CCC(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c2c1C=CC(C)(C)O2 ZINC000096940418 563200270 /nfs/dbraw/zinc/20/02/70/563200270.db2.gz JJNJJLSWIJRRSK-RVDMUPIBSA-N 0 0 433.548 5.929 1 30 IKEFRN CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000098082705 563200625 /nfs/dbraw/zinc/20/06/25/563200625.db2.gz YKAHYZHUKNAKLS-WQRHYEAKSA-N 0 0 446.142 5.627 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(/C)CC[C@@H]1OC1(C)C ZINC000012494946 571694392 /nfs/dbraw/zinc/69/43/92/571694392.db2.gz QYIMSPSDBYKPPY-CBMIWKPVSA-N 0 0 426.729 9.816 1 30 endogenous,in-man IKEFRN C=C1CC[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 ZINC000014720219 571721424 /nfs/dbraw/zinc/72/14/24/571721424.db2.gz XWMMEBCFHUKHEX-ONQQDCLKSA-N 0 0 426.729 8.025 1 30 endogenous,in-man IKEFRN C=C1CC[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 ZINC000014720222 571721607 /nfs/dbraw/zinc/72/16/07/571721607.db2.gz XWMMEBCFHUKHEX-CFWDFKOPSA-N 0 0 426.729 8.025 1 30 endogenous,in-man IKEFRN CCCCCC/C=C\CCCCCCC[C@@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590051 571785731 /nfs/dbraw/zinc/78/57/31/571785731.db2.gz DGNPJQDFCXFOEZ-MCNIBRDVSA-O 0 0 442.661 5.435 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](C=O)CCCCCCCCC ZINC000086047368 571794876 /nfs/dbraw/zinc/79/48/76/571794876.db2.gz GRJPJDFTUFOKDN-PMERELPUSA-N 0 0 436.809 10.984 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCC ZINC000086050731 571794911 /nfs/dbraw/zinc/79/49/11/571794911.db2.gz UQSRQSQPEYAPQO-IZLXSDGUSA-N 0 0 426.770 9.110 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCO ZINC000086050698 571794918 /nfs/dbraw/zinc/79/49/18/571794918.db2.gz MTWCAGHCNATHOT-MUUNZHRXSA-N 0 0 426.770 9.112 1 30 endogenous,in-man IKEFRN CC1(C)CC[C@@]2(C=O)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 ZINC000100777639 571824642 /nfs/dbraw/zinc/82/46/42/571824642.db2.gz STHRNDDZYFUIDO-GNDGZLIKSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN CC[C@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936801 571844797 /nfs/dbraw/zinc/84/47/97/571844797.db2.gz UKMCCFHULJHJNS-MSSIQABZSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937321 571848554 /nfs/dbraw/zinc/84/85/54/571848554.db2.gz FFKIQLXJMQUBQZ-AQYDVDJYSA-N 0 0 426.685 6.980 1 30 endogenous,in-man IKEFRN C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C ZINC000256967718 571858892 /nfs/dbraw/zinc/85/88/92/571858892.db2.gz UEWBRSZKEWLYPN-CRPWPCBBSA-N 0 0 426.729 8.335 1 30 endogenous,in-man IKEFRN CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000006036287 574412708 /nfs/dbraw/zinc/41/27/08/574412708.db2.gz PGGIMLIQOHYFIS-PUXRVUTHSA-N 0 0 440.712 7.658 1 30 endogenous,in-man IKEFRN C=C1[C@H]2[C@H](/C(=C/C)C(=O)[C@H]2OC(=O)/C=C(/C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC ZINC000100777346 574418720 /nfs/dbraw/zinc/41/87/20/574418720.db2.gz JIHQHYGTRUPAHN-ISIPHIOASA-N 0 0 442.596 5.516 1 30 endogenous,in-man IKEFRN C=C1C[C@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO ZINC000095915097 291395039 /nfs/dbraw/zinc/39/50/39/291395039.db2.gz WGSYIFPPMZUQAN-QKSYYBQASA-N 0 0 426.597 5.312 1 30 biogenic,in-vitro IKEFRN C=C1CC[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 ZINC000073370187 291395048 /nfs/dbraw/zinc/39/50/48/291395048.db2.gz IOPDFSGGBHSXSV-ZPWDLUOLSA-N 0 0 442.728 6.996 1 30 biogenic,in-vitro IKEFRN CC(C)C1=CC2=CC=C3[C@](C)(CCC[C@]3(C)COC(=O)c3ccc(O)cc3)C2C(=O)C1=O ZINC000085967928 291397063 /nfs/dbraw/zinc/39/70/63/291397063.db2.gz HPEFOINJABTGSR-SXOMAYOGSA-N 0 0 434.532 5.589 1 30 biogenic,in-vitro IKEFRN CC1(C)CC[C@]2(C=O)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 ZINC000095913800 291398998 /nfs/dbraw/zinc/39/89/98/291398998.db2.gz IFVLEXPVJXHCAY-ZKKGTVDESA-N 0 0 440.712 7.348 1 30 biogenic,in-vitro IKEFRN CC1(C)CCC[C@@]2(C)C(=O)CC[C@H]3C=C(C(=O)[C@@H]3CSc3ccccc3)[C@H](O)C[C@H]12 ZINC000039163755 291397719 /nfs/dbraw/zinc/39/77/19/291397719.db2.gz ZGAZLDOAFMUNOH-IHXIMJEQSA-N 0 0 426.622 5.467 1 30 biogenic,in-vitro IKEFRN CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)C)c1 ZINC000085625147 291401405 /nfs/dbraw/zinc/40/14/05/291401405.db2.gz AETDEGURRAQMDC-KXOMFBTKSA-N 0 0 444.656 7.128 1 30 biogenic,in-vitro IKEFRN CCCCCCC[C@H](CCC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1)Cc1ccc(O)cc1 ZINC000085510414 291402857 /nfs/dbraw/zinc/40/28/57/291402857.db2.gz DUAHGPRCUDKXJO-MQCKAEGKSA-N 0 0 425.593 6.317 1 30 biogenic,in-vitro IKEFRN C[C@@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@]1(C)[C@@H]3CC[C@]4(C=O)CCC(C)(C)C[C@H]4[C@@]3(C)CC[C@@]21C ZINC000070455293 291406950 /nfs/dbraw/zinc/40/69/50/291406950.db2.gz QFPPAVPSDISORO-WGLAVVDSSA-N 0 0 440.712 7.636 1 30 biogenic,in-vitro IKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)O1 ZINC000033953860 518662904 /nfs/dbraw/zinc/66/29/04/518662904.db2.gz IJNDMZIDDKVXHR-PDGVZUSRSA-N 0 0 428.613 5.249 1 30 IKEFRN CC(=O)O/N=C1/C=C2CC[C@H]3[C@@H]4C[C@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000013362164 519753975 /nfs/dbraw/zinc/75/39/75/519753975.db2.gz LQJAXDXIQDWPOB-GVMIOMTPSA-N 0 0 425.613 6.244 2 30 IKEFRN COc1cc(/C=N/OCc2cccc(C(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1 ZINC000003326076 521999176 /nfs/dbraw/zinc/99/91/76/521999176.db2.gz DIAGWJXLLSOZGT-XODNFHPESA-N 0 0 449.856 6.497 1 30 IKEFRN COc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccc3ccccc3n2)cc1OC ZINC000061887768 523241420 /nfs/dbraw/zinc/24/14/20/523241420.db2.gz LZUZUJJQXOOJDA-QRQIAZFYSA-N 0 0 449.514 5.551 1 30 IKEFRN C=C(CC[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)C(C)C ZINC000253641657 574421815 /nfs/dbraw/zinc/42/18/15/574421815.db2.gz RHQVURMSSJFKAS-OTYRIWDVSA-N 0 0 442.772 8.661 1 30 endogenous,in-man IKEFRN CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@H]3O ZINC000256450445 574422491 /nfs/dbraw/zinc/42/24/91/574422491.db2.gz PCIZFQVDNDHRPP-JPTNYQNTSA-N 0 0 428.657 5.657 1 30 endogenous,in-man IKEFRN CCCCCCCCCC(=O)O[C@@H]1c2cc(C)cc(O)c2C(=O)c2c(O)cc(OC)cc21 ZINC000085964608 560066097 /nfs/dbraw/zinc/06/60/97/560066097.db2.gz VTSRYCSVWOJWGM-AREMUKBSSA-N 0 0 440.536 5.733 1 30 biogenic,in-vitro IKEFRN CCCCCCCCCCCCCCCCCCCCCCC[C@H]1OC(=O)[C@H](O)[C@@H]1O ZINC000085850518 560066574 /nfs/dbraw/zinc/06/65/74/560066574.db2.gz SKMYAKYLTBPVNK-TWJOJJKGSA-N 0 0 440.709 7.236 1 30 biogenic,in-vitro IKEFRN CCCCCC/C=C\CCC[C@@H]1C=C[C@@H](Cc2ccccc2)[C@H](CC(=O)[O-])[C@H]1CC[NH3+] ZINC000085505828 560074692 /nfs/dbraw/zinc/07/46/92/560074692.db2.gz JUECXXDEPSBHKA-NXEHIPLKSA-N 0 0 425.657 6.784 1 30 biogenic,in-vitro IKEFRN CCCCCC/C=C\C[C@H](CC)CC[C@H](CC[NH3+])[C@H](CCc1ccccc1)CC(=O)[O-] ZINC000085505885 560074711 /nfs/dbraw/zinc/07/47/11/560074711.db2.gz MBIKVFQAWGBHEU-NQWNMSKQSA-N 0 0 429.689 7.398 1 30 biogenic,in-vitro IKEFRN C=C1CC[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 ZINC000004027385 560193282 /nfs/dbraw/zinc/19/32/82/560193282.db2.gz XWMMEBCFHUKHEX-CYWFXMDZSA-N 0 0 426.729 8.025 1 30 in-vitro IKEFRN CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000014709650 571720978 /nfs/dbraw/zinc/72/09/78/571720978.db2.gz SLQHGWZKKZPZEK-ZQFWBWLTSA-N 0 0 430.676 9.112 1 30 endogenous,in-man IKEFRN C=CC[C@]1(C#N)C(=S)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(Br)cc1 ZINC000001227880 562920951 /nfs/dbraw/zinc/92/09/51/562920951.db2.gz RPRSTKMYIGGFAN-WIYYLYMNSA-N 0 0 429.383 6.033 1 30 IKEFRN Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O ZINC000001233404 562920953 /nfs/dbraw/zinc/92/09/53/562920953.db2.gz MEPWBBDBUKHMRO-LPHFKDDMSA-N 0 0 438.483 5.601 1 30 IKEFRN CCCCCCCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2c2[nH]c3ccccc3c2[C@H]1C ZINC000001618973 562923187 /nfs/dbraw/zinc/92/31/87/562923187.db2.gz QWCYEDXOPGWJIG-CJHTWYGVSA-N 0 0 442.603 6.925 1 30 IKEFRN Oc1ccccc1/C=N/c1nc2cc3sc(/N=C/c4ccccc4O)nc3cc2s1 ZINC000001657702 562924153 /nfs/dbraw/zinc/92/41/53/562924153.db2.gz PQNJPFOPMSRZMH-ASIDMNOUSA-N 0 0 430.514 5.818 1 30 IKEFRN Cc1cc(/C=N/c2ccc(N(C)C)cc2)c2c(c1)C=C[C@]1(Oc3ccccc3C(=O)N1C)O2 ZINC000001858527 562924997 /nfs/dbraw/zinc/92/49/97/562924997.db2.gz XKROPRONWCRSQQ-ADTIMHKYSA-N 0 0 439.515 5.036 1 30 IKEFRN CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000002002330 562925514 /nfs/dbraw/zinc/92/55/14/562925514.db2.gz FKXPPQNTJJVEBD-UHFFFAOYSA-N 0 0 436.559 6.402 1 30 IKEFRN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000002788613 562930177 /nfs/dbraw/zinc/93/01/77/562930177.db2.gz NFQXSZFEIROKRM-RTTNOOPASA-N 0 0 449.522 5.989 1 30 IKEFRN Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccc(CNC(=O)c5ccccc5)cc4)o3)cc21 ZINC000003595506 562936682 /nfs/dbraw/zinc/93/66/82/562936682.db2.gz LPCNPQDIYUXSPJ-UHFFFAOYSA-N 0 0 447.498 5.379 1 30 IKEFRN C=C(C/C=C/C(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 ZINC000003946408 562939706 /nfs/dbraw/zinc/93/97/06/562939706.db2.gz HSBKLMIYIQJQRR-UEJBRJBPSA-N 0 0 442.728 7.306 1 30 IKEFRN Cc1ccc(/N=N/C(=N\c2ccc(F)cc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1 ZINC000005582780 562944364 /nfs/dbraw/zinc/94/43/64/562944364.db2.gz UWVURSBDMCYKGX-FFMKPSFFSA-N 0 0 438.510 6.630 1 30 IKEFRN O=C1C(=Cc2n[nH]cc2-c2ccc(Cl)cc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 ZINC000005801194 562944679 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5.332 1 30 IKEFRN C=C(C)C(=O)CC[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 ZINC000028646771 563060757 /nfs/dbraw/zinc/06/07/57/563060757.db2.gz IUKHRGYJJZRAQW-XLWCLXEDSA-N 0 0 440.712 7.348 1 30 IKEFRN C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000028646904 563060868 /nfs/dbraw/zinc/06/08/68/563060868.db2.gz TXRLVQNUVQVFJG-QTIQDSLHSA-N 0 0 440.712 7.348 1 30 IKEFRN C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000028646907 563060875 /nfs/dbraw/zinc/06/08/75/563060875.db2.gz TXRLVQNUVQVFJG-PJSNPGDSSA-N 0 0 440.712 7.348 1 30 IKEFRN COc1ccc(N=Nc2sc(N=NC=C3CCc4ccccc4C3Cl)nc2C)cc1 ZINC000028712307 563062889 /nfs/dbraw/zinc/06/28/89/563062889.db2.gz MXRYRRLEERUYRK-TUPHSRJVSA-N 0 0 437.956 6.870 1 30 IKEFRN COC(=O)c1c(C)c(/C(=N/O)c2ccc(OC)cc2)sc1Nc1ccc(Cl)cc1 ZINC000028713205 563063051 /nfs/dbraw/zinc/06/30/51/563063051.db2.gz AEUJRUGRXNJSFI-HKOYGPOVSA-N 0 0 430.913 5.475 1 30 IKEFRN CO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/OCC#N)cc3)c2)CCO[C@@H](C)C1 ZINC000028761966 563063751 /nfs/dbraw/zinc/06/37/51/563063751.db2.gz OLABRZGPRXRJDJ-AEOMXWHFSA-N 0 0 428.529 5.282 1 30 IKEFRN O=C1c2cc[nH]c2C(=O)C(Sc2ccc(Cl)cc2)=C1Sc1ccc(Cl)cc1 ZINC000028817983 563064859 /nfs/dbraw/zinc/06/48/59/563064859.db2.gz MRODKNNDHGVQSG-UHFFFAOYSA-N 0 0 432.353 6.497 1 30 IKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C ZINC000028825858 563066289 /nfs/dbraw/zinc/06/62/89/563066289.db2.gz YCACVYNVSOIKQK-HQCBQJEKSA-N 0 0 431.661 5.800 1 30 IKEFRN CC[C@@]1(C[C@@](O)(Cc2[nH]c3ccccc3c2C#N)C(F)(F)F)CCCc2ccccc21 ZINC000028826148 563066407 /nfs/dbraw/zinc/06/64/07/563066407.db2.gz CUMVJZLXAHCFDC-ZEQRLZLVSA-N 0 0 426.482 5.950 1 30 IKEFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc(Cl)cc(C#N)c1)C(F)(F)F ZINC000028862502 563066827 /nfs/dbraw/zinc/06/68/27/563066827.db2.gz UPKAUNVEGRFAII-HXUWFJFHSA-N 0 0 429.841 5.563 1 30 IKEFRN CCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(C#N)cc2)[nH]c1=O ZINC000028862807 563066908 /nfs/dbraw/zinc/06/69/08/563066908.db2.gz MPUZLMIWEIQSIV-UHFFFAOYSA-N 0 0 430.360 5.394 1 30 IKEFRN CCc1c(=O)[nH]c(SC/C=C/c2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F ZINC000028862992 563067038 /nfs/dbraw/zinc/06/70/38/563067038.db2.gz HUGILHWBPILREC-LLYBFZRZSA-N 0 0 437.515 5.439 1 30 IKEFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCC#C/C=C/C=C/C=C/c1ccccc1 ZINC000028868836 563067358 /nfs/dbraw/zinc/06/73/58/563067358.db2.gz AHYDDEHYYXWRAU-OQTFGLHZSA-O 0 0 432.521 5.216 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COCc2ccccc2)C[C@@H](O)C[C@@H]1O ZINC000028869519 563067369 /nfs/dbraw/zinc/06/73/69/563067369.db2.gz NQQDMBLLKMSZNB-OUTQBGCQSA-N 0 0 436.636 5.980 1 30 IKEFRN N#Cc1c(NCc2ccccc2)nc(NCc2ccccc2)c(C#N)c1-c1cccc(O)c1 ZINC000028875484 563067604 /nfs/dbraw/zinc/06/76/04/563067604.db2.gz XGQDMYPMBALAAI-UHFFFAOYSA-N 0 0 431.499 5.422 1 30 IKEFRN CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)n(C)c1=O ZINC000028952576 563069841 /nfs/dbraw/zinc/06/98/41/563069841.db2.gz UVKBNDDDMIQENX-PZMFUHBFSA-N 0 0 444.572 5.110 1 30 IKEFRN COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Oc4ccccc4)cc3)c2cc1OC ZINC000028952958 563069889 /nfs/dbraw/zinc/06/98/89/563069889.db2.gz YXQAXOHICPANEH-XUZZJYLKSA-N 0 0 437.499 5.884 1 30 IKEFRN CC(C)[C@H]1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028967316 563071105 /nfs/dbraw/zinc/07/11/05/563071105.db2.gz DGULFQXBQJGUOH-JIAMHWFNSA-N 0 0 439.400 5.000 1 30 IKEFRN CC(C)[C@@H]1N=C/C(=N/OC(C)(C)C)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028967311 563071109 /nfs/dbraw/zinc/07/11/09/563071109.db2.gz DGULFQXBQJGUOH-NODVXYSWSA-N 0 0 439.400 5.000 1 30 IKEFRN CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1-3 ZINC000028966795 563071112 /nfs/dbraw/zinc/07/11/12/563071112.db2.gz NIKZESNFWSGRIP-GXDHUFHOSA-N 0 0 434.539 6.523 1 30 IKEFRN N=C(N)NC(O)=Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1ccccc1Cl ZINC000029039653 563071883 /nfs/dbraw/zinc/07/18/83/563071883.db2.gz CGHBZUHTVSAANX-UHFFFAOYSA-N 0 0 444.922 5.068 1 30 IKEFRN C[C@@](C#N)(COc1ccccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1 ZINC000029045473 563072526 /nfs/dbraw/zinc/07/25/26/563072526.db2.gz QUADZBHLYHWITF-QGZVFWFLSA-N 0 0 448.388 5.408 1 30 IKEFRN N#Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)c5c4CCC5)cc3)nc2c1 ZINC000029050149 563072932 /nfs/dbraw/zinc/07/29/32/563072932.db2.gz INLQHAOEXCPGBE-UHFFFAOYSA-N 0 0 443.890 5.526 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029238335 563077098 /nfs/dbraw/zinc/07/70/98/563077098.db2.gz WKTIGYIYJKESCJ-XJXMKTNBSA-N 0 0 430.673 6.095 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029250373 563077287 /nfs/dbraw/zinc/07/72/87/563077287.db2.gz ZSRZLHUUFCGCDW-CJNCWEJPSA-N 0 0 442.684 6.261 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029248955 563077292 /nfs/dbraw/zinc/07/72/92/563077292.db2.gz JIAWPHRNMJWEAU-TZMLGYLISA-N 0 0 428.657 5.871 1 30 IKEFRN C=C1/C(=C\C=C\[C@H]2CCC[C@H]([C@H](C)CCCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029249779 563077298 /nfs/dbraw/zinc/07/72/98/563077298.db2.gz HSGWQBOTCDEPTA-SKQKAZPUSA-N 0 0 446.716 6.731 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@@H](C)OCCCC(C)(C)O)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000029249704 563077313 /nfs/dbraw/zinc/07/73/13/563077313.db2.gz SXHIRHLCQJAJIA-OMTIYCQNSA-N 0 0 432.645 5.084 1 30 IKEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)OCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O ZINC000029249726 563077315 /nfs/dbraw/zinc/07/73/15/563077315.db2.gz SXHIRHLCQJAJIA-RWTCWKCVSA-N 0 0 432.645 5.084 1 30 IKEFRN C[C@@H](CC#CC(C)(C)O)C[C@@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C ZINC000029394510 563079096 /nfs/dbraw/zinc/07/90/96/563079096.db2.gz BBJMVDBNUOOFAC-WBHREKBKSA-N 0 0 430.673 5.644 1 30 IKEFRN C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C(\COC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000029398765 563079284 /nfs/dbraw/zinc/07/92/84/563079284.db2.gz JBGPFGGWRXAJQC-KQELRXIMSA-N 0 0 448.600 5.160 1 30 IKEFRN N#Cc1ccc(-c2ccc(OCCCCCN3CCN(c4ccncc4)C3=O)cc2)cc1 ZINC000029402001 563079353 /nfs/dbraw/zinc/07/93/53/563079353.db2.gz YMUKVEFALCARDF-UHFFFAOYSA-N 0 0 426.520 5.112 1 30 IKEFRN CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@]21C ZINC000029486228 563081406 /nfs/dbraw/zinc/08/14/06/563081406.db2.gz LLWMPGSQZXZZAE-ORRJIHMZSA-N 0 0 426.597 5.147 1 30 IKEFRN C[C@@H]1CC[C@@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C ZINC000029544410 563081561 /nfs/dbraw/zinc/08/15/61/563081561.db2.gz TWHPXTKPYPWOTN-MCVUUYPLSA-N 0 0 438.696 7.412 1 30 IKEFRN CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCc4cccnc4)cn3c(=O)c2c1 ZINC000029560100 563082292 /nfs/dbraw/zinc/08/22/92/563082292.db2.gz IIXGCBPDCHNSLC-UHFFFAOYSA-N 0 0 442.563 5.474 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/Oc5ccc(C(F)(F)F)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000033839161 563084894 /nfs/dbraw/zinc/08/48/94/563084894.db2.gz NIMMANWFSVWGSX-LUIDRIOKSA-N 0 0 447.541 6.764 1 30 IKEFRN CC(=O)OC[C@H](C)C1C(=O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)[C@@H](C)CC[C@H]12 ZINC000033917165 563085058 /nfs/dbraw/zinc/08/50/58/563085058.db2.gz NXAIHHHELDCRMP-XAFONIBJSA-N 0 0 446.628 5.837 1 30 IKEFRN CC(=O)OC[C@H](C)C1C(=O)C(=O)[C@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H](O)[C@H](C)CC[C@@H]12 ZINC000033917166 563085085 /nfs/dbraw/zinc/08/50/85/563085085.db2.gz NXAIHHHELDCRMP-ZOHJVCGESA-N 0 0 446.628 5.837 1 30 IKEFRN CC(=O)O[C@@H]1C[C@@]2(C)CC([C@@H]3CC(=O)C(C)=C[C@H]3O)=CC[C@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000034207233 563085752 /nfs/dbraw/zinc/08/57/52/563085752.db2.gz AVKROXAXWOMCFG-FJFKZGGNSA-N 0 0 428.613 5.393 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC=CCC1=C(C)C(=O)c2ccccc2C1=O ZINC000034297946 563086049 /nfs/dbraw/zinc/08/60/49/563086049.db2.gz PLIBYLIAOXZFMS-WUCNBGCXSA-N 0 0 430.632 8.528 1 30 IKEFRN Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1 ZINC000034799972 563087198 /nfs/dbraw/zinc/08/71/98/563087198.db2.gz PTARQPWAPBTGAG-UHFFFAOYSA-N 0 0 444.897 5.574 1 30 IKEFRN Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccn3)cc2Cl)c1 ZINC000034799991 563087224 /nfs/dbraw/zinc/08/72/24/563087224.db2.gz XCIKLSSUHGYTCI-UHFFFAOYSA-N 0 0 430.870 5.387 1 30 IKEFRN CCCCCCCC[C@@H]1C(=O)N[C@H](CO)C[C@]2(C)CC(CCCC)(CCCC)CC[C@@H]12 ZINC000034800371 563087266 /nfs/dbraw/zinc/08/72/66/563087266.db2.gz FAEVRHOUQGILST-MVVJZGTDSA-N 0 0 435.737 7.407 1 30 IKEFRN CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 ZINC000034801602 563087447 /nfs/dbraw/zinc/08/74/47/563087447.db2.gz LUBDEAGTLSVIAU-UHFFFAOYSA-N 0 0 443.613 5.262 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC[S@@](=O)c1ncc(-c2ccccn2)o1 ZINC000034803613 563087826 /nfs/dbraw/zinc/08/78/26/563087826.db2.gz XWPJRTRIXUOURK-PERMBKCZSA-N 0 0 430.658 7.492 1 30 IKEFRN Cc1c(/C=N/N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000035050298 563089100 /nfs/dbraw/zinc/08/91/00/563089100.db2.gz ZNIVJKLPBYZMQE-VULFUBBASA-N 0 0 447.797 6.628 1 30 IKEFRN CCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1 ZINC000036126984 563091139 /nfs/dbraw/zinc/09/11/39/563091139.db2.gz MSQATXNWZSMZKT-ZIADKAODSA-N 0 0 446.656 7.800 1 30 IKEFRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnc(Cl)cc1C(F)(F)F ZINC000036178867 563091674 /nfs/dbraw/zinc/09/16/74/563091674.db2.gz DATQMOXLSOTXFP-UHFFFAOYSA-N 0 0 437.649 5.439 1 30 IKEFRN CCCCCCCCCCc1cc2cc([C@H](C)N(O)C(=O)CCCC(=O)OC)ccc2o1 ZINC000036241745 563092311 /nfs/dbraw/zinc/09/23/11/563092311.db2.gz QNVZXMPQRYPJPM-FQEVSTJZSA-N 0 0 445.600 6.738 1 30 IKEFRN CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4nn[nH]n4)ccc32)cc1 ZINC000036310679 563092645 /nfs/dbraw/zinc/09/26/45/563092645.db2.gz MQXCQRXNCXHPDG-UHFFFAOYSA-N 0 0 445.567 5.373 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=S)Nc1c(C)cccc1C ZINC000036349625 563093158 /nfs/dbraw/zinc/09/31/58/563093158.db2.gz OPWJAGBSMPOFNX-QXMHVHEDSA-N 0 0 430.746 9.039 1 30 IKEFRN CCCCCCCCCCC1(C(=O)Nc2c(OC)ccc3c2OCCC3=O)CCCC1 ZINC000036349941 563093165 /nfs/dbraw/zinc/09/31/65/563093165.db2.gz VGGSLVGJJLHEGN-UHFFFAOYSA-N 0 0 429.601 6.690 1 30 IKEFRN CCCCCCCCCCC1(NC(=O)Nc2c(C(C)C)cccc2C(C)C)CCCC1 ZINC000036349648 563093194 /nfs/dbraw/zinc/09/31/94/563093194.db2.gz LCRTXAKNPWHORR-UHFFFAOYSA-N 0 0 428.705 8.899 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(CC)cccc1CC ZINC000036349630 563093206 /nfs/dbraw/zinc/09/32/06/563093206.db2.gz JEMMYDQGLBKTQB-YPKPFQOOSA-N 0 0 442.732 8.970 1 30 IKEFRN COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1 ZINC000036379247 563093698 /nfs/dbraw/zinc/09/36/98/563093698.db2.gz SWERHAOHGWQAID-XCZPVHLTSA-N 0 0 449.462 5.095 1 30 IKEFRN Cc1ccccc1NC1=Nc2ccc(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 ZINC000036383177 563094191 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COc1ccc(/C(=N\OC(=O)OC(C)(C)C)c2ccc3ccccc3c2)c(OC)c1OC ZINC000040956220 563114741 /nfs/dbraw/zinc/11/47/41/563114741.db2.gz UIRPXOHLHXSFMI-QLYXXIJNSA-N 0 0 437.492 5.570 1 30 IKEFRN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c([C@@H]2C=C(C)CC[C@@H]2C(=C)C)c1O ZINC000040979608 563115553 /nfs/dbraw/zinc/11/55/53/563115553.db2.gz PRJYEZQXCUCQCI-HVWQDESWSA-N 0 0 448.691 8.863 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](Cc2ccccc2)N1 ZINC000042804524 563115731 /nfs/dbraw/zinc/11/57/31/563115731.db2.gz POTMPCXFJJGTHQ-IZZNHLLZSA-N 0 0 446.745 6.858 1 30 IKEFRN CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](Cc2ccccc2)N1 ZINC000042804530 563115739 /nfs/dbraw/zinc/11/57/39/563115739.db2.gz POTMPCXFJJGTHQ-UIOOFZCWSA-N 0 0 446.745 6.858 1 30 IKEFRN CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC=O ZINC000042808224 563115744 /nfs/dbraw/zinc/11/57/44/563115744.db2.gz ANPULBVRORHAGO-VJBWXMMDSA-N 0 0 439.637 5.467 1 30 IKEFRN CC(=CCC/C(C)=C/CC[C@](C)(O)CCc1cc(O)cc(C)c1O)C(=O)C(=O)CC(C)C ZINC000042890890 563116052 /nfs/dbraw/zinc/11/60/52/563116052.db2.gz BVUCFQIGMWEXII-XYKLGCIPSA-N 0 0 444.612 5.439 1 30 IKEFRN CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)P(=O)(OC)OC ZINC000042920062 563116167 /nfs/dbraw/zinc/11/61/67/563116167.db2.gz NWAHBXXFKYONJN-JOCHJYFZSA-N 0 0 435.586 6.168 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](O)CO)cc1 ZINC000042964488 563116272 /nfs/dbraw/zinc/11/62/72/563116272.db2.gz UNINHLLQTULJDY-RUZDIDTESA-N 0 0 435.649 6.090 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C(F)(F)F)cc(Cl)c1F ZINC000043011544 563116559 /nfs/dbraw/zinc/11/65/59/563116559.db2.gz SYKUDHLSTNLABG-INIZCTEOSA-N 0 0 445.840 5.275 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F ZINC000043011547 563116561 /nfs/dbraw/zinc/11/65/61/563116561.db2.gz SYKUDHLSTNLABG-MRXNPFEDSA-N 0 0 445.840 5.275 1 30 IKEFRN Cc1nnc([C@@H](C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C ZINC000043019425 563117045 /nfs/dbraw/zinc/11/70/45/563117045.db2.gz YFYSNKVPRDMXJF-OAQYLSRUSA-N 0 0 428.367 5.706 1 30 IKEFRN Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2 ZINC000043019716 563117088 /nfs/dbraw/zinc/11/70/88/563117088.db2.gz DOAKAPZVAOXJFN-QHCPKHFHSA-N 0 0 444.472 6.909 1 30 IKEFRN CC(C)C[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043025726 563117427 /nfs/dbraw/zinc/11/74/27/563117427.db2.gz FDKBEZMUANVMMK-NRFANRHFSA-N 0 0 428.367 5.788 1 30 IKEFRN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(F)(F)F)cc1N[C@@H]2c1c(F)cccc1Cl ZINC000043025245 563117460 /nfs/dbraw/zinc/11/74/60/563117460.db2.gz ADQKSEQIPVZSDL-HXUWFJFHSA-N 0 0 438.852 6.720 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@H](CCCCO)NC(C)=O ZINC000043706490 563121247 /nfs/dbraw/zinc/12/12/47/563121247.db2.gz MTEOVLNPBPXROX-SANMLTNESA-N 0 0 427.714 6.932 1 30 IKEFRN COc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(OC)cc3)S2)cc1 ZINC000043075508 563118315 /nfs/dbraw/zinc/11/83/15/563118315.db2.gz JNISJTUGGGEJLD-UIOOFZCWSA-N 0 0 433.573 6.586 1 30 IKEFRN CCCCCCCN(Cc1cccs1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000043261066 563119800 /nfs/dbraw/zinc/11/98/00/563119800.db2.gz FYYIJPQVWOGOHY-UHFFFAOYSA-N 0 0 433.832 7.713 1 30 IKEFRN CCCCCCCCC[C@H](C)CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043285029 563119828 /nfs/dbraw/zinc/11/98/28/563119828.db2.gz DVJVFQDCZQZGRP-QHCPKHFHSA-N 0 0 433.677 7.525 1 30 IKEFRN CCCCCCCCOc1ccc2c(c1)c1c(cnc(C(=O)OCC)c1COC)n2C ZINC000043278974 563119837 /nfs/dbraw/zinc/11/98/37/563119837.db2.gz IGQFEMRJEXYUPV-UHFFFAOYSA-N 0 0 426.557 5.789 1 30 IKEFRN CCCCCCC/C=C\CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 ZINC000043285336 563119859 /nfs/dbraw/zinc/11/98/59/563119859.db2.gz ZBYZESYWYNPJCQ-KTKRTIGZSA-N 0 0 431.661 7.445 1 30 IKEFRN CCCCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)OCc1ccccc1 ZINC000043285572 563119874 /nfs/dbraw/zinc/11/98/74/563119874.db2.gz LLHFBCVJQQDOSA-VWLOTQADSA-N 0 0 433.677 8.145 1 30 IKEFRN CCCCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000043308064 563120058 /nfs/dbraw/zinc/12/00/58/563120058.db2.gz HGTZFPVVZWVXHT-UHFFFAOYSA-N 0 0 439.662 6.359 1 30 IKEFRN Fc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)C[C@H](C(F)(F)F)O2 ZINC000043365967 563120182 /nfs/dbraw/zinc/12/01/82/563120182.db2.gz UDCBSRNVHZHPOZ-OAHLLOKOSA-N 0 0 427.291 5.392 1 30 IKEFRN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)nc(Cl)n1 ZINC000043379634 563120203 /nfs/dbraw/zinc/12/02/03/563120203.db2.gz IGOMIBSZOFYWDO-UHFFFAOYSA-N 0 0 437.649 5.439 1 30 IKEFRN Fc1ccc(-c2nc(SC(F)(F)C(F)F)[nH]c2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000043409123 563120249 /nfs/dbraw/zinc/12/02/49/563120249.db2.gz FCINIPBGCFQJPE-UHFFFAOYSA-N 0 0 438.343 6.852 1 30 IKEFRN CCCCCCCCCCCCCCC[C@@](O)(CC(=O)[O-])CC(=O)OCC[NH+](C)C ZINC000043422639 563120322 /nfs/dbraw/zinc/12/03/22/563120322.db2.gz NWVMBFKKUFXQTB-XMMPIXPASA-N 0 0 429.642 5.168 1 30 IKEFRN CCCCCCCC(=O)NCCc1cc(Br)c(OC)c(Br)c1 ZINC000043439563 563120419 /nfs/dbraw/zinc/12/04/19/563120419.db2.gz AYTLEOQLDZVNDA-UHFFFAOYSA-N 0 0 435.200 5.239 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC[S@](=O)c1nnc(-c2ccccn2)o1 ZINC000043463007 563120516 /nfs/dbraw/zinc/12/05/16/563120516.db2.gz IDOYUWTVHAPZIZ-ASYYJWOLSA-N 0 0 431.646 6.887 1 30 IKEFRN CCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000043463179 563120539 /nfs/dbraw/zinc/12/05/39/563120539.db2.gz MIEAEXDOVNYXAR-ILBGXUMGSA-N 0 0 444.524 5.238 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC[S@@](=O)c1nnc(-c2ccccn2)o1 ZINC000043463004 563120556 /nfs/dbraw/zinc/12/05/56/563120556.db2.gz IDOYUWTVHAPZIZ-PERMBKCZSA-N 0 0 431.646 6.887 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)OC[C@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1 ZINC000043482107 563120637 /nfs/dbraw/zinc/12/06/37/563120637.db2.gz GPPOEZFRRPLORQ-GGAORHGYSA-N 0 0 448.604 5.015 1 30 IKEFRN CCCCCCCCN1C(=O)NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)C1=O ZINC000043511374 563120731 /nfs/dbraw/zinc/12/07/31/563120731.db2.gz VVXCVRUELPSRCH-UHFFFAOYSA-N 0 0 433.379 6.149 1 30 IKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1 ZINC000043589898 563120901 /nfs/dbraw/zinc/12/09/01/563120901.db2.gz LMGWFLYSDKRKTQ-ZLGJCFISSA-N 0 0 435.697 6.553 1 30 IKEFRN CCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000043640970 563121058 /nfs/dbraw/zinc/12/10/58/563121058.db2.gz JIHCHCNBGQFBDK-JOCHJYFZSA-N 0 0 442.552 5.812 1 30 IKEFRN CCCCCCCCC/C=C/O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000043664432 563121081 /nfs/dbraw/zinc/12/10/81/563121081.db2.gz XOMNRDBRGVZPEE-JYFCICGUSA-N 0 0 440.580 6.799 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(C)(C)CO)cc1 ZINC000043705973 563121181 /nfs/dbraw/zinc/12/11/81/563121181.db2.gz NTFYODGHXOPTDH-UHFFFAOYSA-N 0 0 447.704 7.755 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)c1c(OC)cc(OC)cc1OC ZINC000043693164 563121199 /nfs/dbraw/zinc/12/11/99/563121199.db2.gz HIHZVGQQVFJEPD-SEYXRHQNSA-N 0 0 432.645 7.933 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CCCCO)NC(C)=O ZINC000043706488 563121246 /nfs/dbraw/zinc/12/12/46/563121246.db2.gz MTEOVLNPBPXROX-AREMUKBSSA-N 0 0 427.714 6.932 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC[C@@H](CC[C@H]1CO1)NC(C)=O ZINC000043706474 563121271 /nfs/dbraw/zinc/12/12/71/563121271.db2.gz JFFSBAITSLBIDY-FTJBHMTQSA-N 0 0 425.698 6.948 1 30 IKEFRN CCCCCCCCCCNC(=O)CCCCCOC(=O)OCCCCCCCC ZINC000044052485 563121500 /nfs/dbraw/zinc/12/15/00/563121500.db2.gz XQAYHZTZLHEYPQ-UHFFFAOYSA-N 0 0 427.670 7.317 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCC[C@@H](O)c1c(OC)cc(OC)cc1OC ZINC000044118047 563121600 /nfs/dbraw/zinc/12/16/00/563121600.db2.gz GBNRJRBTGCAMGN-JPFBCYGGSA-N 0 0 434.661 7.783 1 30 IKEFRN CCCCCCCCCCCCCCCCCCOC1C(=O)C(=O)O[C@H]1[C@H](O)CO ZINC000044117289 563121622 /nfs/dbraw/zinc/12/16/22/563121622.db2.gz OZXPGWNBRLSTAI-IRLDBZIGSA-N 0 0 428.610 5.313 1 30 IKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](C)C(C)(C)[C@H]1CC3)C(C)C ZINC000044221300 563121731 /nfs/dbraw/zinc/12/17/31/563121731.db2.gz KBHVSNYZPRMDBJ-LAQFPRKNSA-N 0 0 438.784 10.000 1 30 IKEFRN CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)OCC)cc1 ZINC000044182009 563121737 /nfs/dbraw/zinc/12/17/37/563121737.db2.gz KHAWKJCWIQOYQZ-UHFFFAOYSA-N 0 0 447.660 7.300 1 30 IKEFRN CCCCCCCCCCCCCCCCCCSC(=O)Nc1c(C)cccc1C ZINC000044322976 563121908 /nfs/dbraw/zinc/12/19/08/563121908.db2.gz OAKZVPAFGLTQJB-UHFFFAOYSA-N 0 0 433.746 9.830 1 30 IKEFRN N#Cc1ccc(NC(=NC2Cc3ccccc3C2)Nc2cccc(Cl)c2Cl)c(O)c1 ZINC000045167678 563122482 /nfs/dbraw/zinc/12/24/82/563122482.db2.gz HXPAFVLDNNAGFS-UHFFFAOYSA-N 0 0 437.330 5.427 1 30 IKEFRN CC[C@H](N=C(Nc1ccc(C#N)cc1O)Nc1cccc(Cl)c1Cl)c1ccccc1 ZINC000045168404 563122577 /nfs/dbraw/zinc/12/25/77/563122577.db2.gz IWXGCCZTXLHEGJ-SFHVURJKSA-N 0 0 439.346 6.411 1 30 IKEFRN Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)Nc5cccc(C#N)c5)cc4)cc3)nc21 ZINC000045189249 563123180 /nfs/dbraw/zinc/12/31/80/563123180.db2.gz BNZZQSWGLKOZAQ-UHFFFAOYSA-N 0 0 443.510 6.721 1 30 IKEFRN CCC(CC)(Cc1ccccc1)NC(=O)[C@H](CC(C)C)Nc1ccc(C#N)c2ccccc12 ZINC000045210857 563125316 /nfs/dbraw/zinc/12/53/16/563125316.db2.gz FWKXHBGICJIDQQ-MHZLTWQESA-N 0 0 441.619 6.456 1 30 IKEFRN Cc1cc(C#CC(C)(C)O)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1 ZINC000045261752 563127865 /nfs/dbraw/zinc/12/78/65/563127865.db2.gz PEMQIEAWPBHJTG-UHFFFAOYSA-N 0 0 442.475 5.137 1 30 IKEFRN COc1cc(C)c(O)c(C/C=C(\C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1 ZINC000045289083 563128663 /nfs/dbraw/zinc/12/86/63/563128663.db2.gz FFNCYUFWSPYUFV-FIAZMKCYSA-N 0 0 440.624 6.215 1 30 IKEFRN COc1cc(C)c2c(c1)C=C[C@](C)(C=C1C[C@@]3(C)CCC[C@]3(C)C(=O)C1CC(C)(C)O)O2 ZINC000045300214 563129052 /nfs/dbraw/zinc/12/90/52/563129052.db2.gz RHDGWMARJHUFRF-JCYYIGJDSA-N 0 0 438.608 6.185 1 30 IKEFRN Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)Nc5cccc(C#N)c5)c4)cc3)nc21 ZINC000045302845 563129604 /nfs/dbraw/zinc/12/96/04/563129604.db2.gz SFKIGXDXIAASEZ-UHFFFAOYSA-N 0 0 443.510 6.721 1 30 IKEFRN CC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 ZINC000045335655 563131385 /nfs/dbraw/zinc/13/13/85/563131385.db2.gz IMKBAQWLEDSCAP-IBGZPJMESA-N 0 0 449.904 5.494 1 30 IKEFRN CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 ZINC000045336211 563131510 /nfs/dbraw/zinc/13/15/10/563131510.db2.gz CMZDLUKQCWWYKN-UHFFFAOYSA-N 0 0 437.525 5.465 1 30 IKEFRN CC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=N[C@@H]2c1ccc(F)cc1Cl ZINC000045350957 563132278 /nfs/dbraw/zinc/13/22/78/563132278.db2.gz DTRWKQUZPSTAPN-HXUWFJFHSA-N 0 0 436.836 5.631 1 30 IKEFRN C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(=C/c1ccccc1)CCCCC)c1ccc(=O)[nH]c1C2 ZINC000045353525 563132411 /nfs/dbraw/zinc/13/24/11/563132411.db2.gz FAVYHMTUHOXNAF-SMNGAJCCSA-N 0 0 426.604 6.774 1 30 IKEFRN CCCS[C@@H](CC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000045354813 563132509 /nfs/dbraw/zinc/13/25/09/563132509.db2.gz VLJWKGIEZYKJSS-REXAPNPKSA-N 0 0 430.566 5.578 1 30 IKEFRN C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CC[n+]1cn(C)c2[nH]cnc(=N[O-])c21 ZINC000045355712 563132580 /nfs/dbraw/zinc/13/25/80/563132580.db2.gz DPKZZZXQPZKTGJ-SYKKHXDTSA-N 0 0 438.640 5.582 1 30 IKEFRN C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OC)c1 ZINC000045386485 563133851 /nfs/dbraw/zinc/13/38/51/563133851.db2.gz GDMDOZLFTKAEQH-UHFFFAOYSA-N 0 0 438.527 5.256 1 30 IKEFRN CC1C(=O)C(=O)C=C2C1=C[C@H](O)[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000045484968 563134274 /nfs/dbraw/zinc/13/42/74/563134274.db2.gz HVRSOVWJUJGHSI-JHGSJXKWSA-N 0 0 438.608 5.473 1 30 IKEFRN C=C(C)[C@H](O)CC[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 ZINC000049035408 563136300 /nfs/dbraw/zinc/13/63/00/563136300.db2.gz ZLENBWJAVXIUQZ-GSNUFDMHSA-N 0 0 442.728 7.450 1 30 IKEFRN Clc1cc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2cc1Cl ZINC000049049829 563136772 /nfs/dbraw/zinc/13/67/72/563136772.db2.gz HJQIGEHRHUFSHR-UHFFFAOYSA-N 0 0 437.421 5.972 1 30 IKEFRN C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]12O ZINC000049053314 563137011 /nfs/dbraw/zinc/13/70/11/563137011.db2.gz WLLNUCAYTNIDKH-PJCZRSNLSA-N 0 0 428.613 5.037 1 30 IKEFRN C=C1[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=C3CC[C@H]12)CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C ZINC000049055126 563137187 /nfs/dbraw/zinc/13/71/87/563137187.db2.gz CVZFQTIJNREPCP-XDPQDFOOSA-N 0 0 426.729 8.335 1 30 IKEFRN CCCCCCOc1ccc(CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000049073512 563138000 /nfs/dbraw/zinc/13/80/00/563138000.db2.gz PEQKLHDJCVVOQP-UHFFFAOYSA-N 0 0 430.404 6.761 1 30 IKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(CC)CC ZINC000049694472 563139153 /nfs/dbraw/zinc/13/91/53/563139153.db2.gz RULBTJJFNNFYLD-UHFFFAOYSA-O 0 0 436.638 7.088 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)NN1CCN(c2ccc(C)c(C)c2)CC1 ZINC000049761847 563139242 /nfs/dbraw/zinc/13/92/42/563139242.db2.gz AUXJIBPZSFAWBJ-UHFFFAOYSA-N 0 0 443.720 6.938 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)NN1CCN(c2ccc(F)cc2)CC1 ZINC000049762153 563139243 /nfs/dbraw/zinc/13/92/43/563139243.db2.gz QOFGBIPMLMGHIK-UHFFFAOYSA-N 0 0 433.656 6.460 1 30 IKEFRN CCCCCCCCCCCCCCCC(=O)NN1CCN(c2cc(C)ccc2C)CC1 ZINC000049771721 563139419 /nfs/dbraw/zinc/13/94/19/563139419.db2.gz CZUHHAIYJHZEAQ-UHFFFAOYSA-N 0 0 443.720 6.938 1 30 IKEFRN O=C1/C(=C/c2cccc(C(F)(F)F)c2F)CC/C1=C\c1cccc(C(F)(F)F)c1F ZINC000049802369 563139933 /nfs/dbraw/zinc/13/99/33/563139933.db2.gz YONVQXVTMODGRD-UTLPMFLDSA-N 0 0 432.310 6.832 1 30 IKEFRN O=C(c1ccc(/N=C/c2cccc(C(F)(F)F)c2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000049803333 563140067 /nfs/dbraw/zinc/14/00/67/563140067.db2.gz MIVKUOLKOHPWIM-FDAWAROLSA-N 0 0 429.441 7.354 1 30 IKEFRN CCCCCCCCC/C=C/CCCCCCCNC(=O)c1cnc(-c2ccccc2)[nH]1 ZINC000049872073 563140511 /nfs/dbraw/zinc/14/05/11/563140511.db2.gz FCFJZJDOFWHQII-ZHACJKMWSA-N 0 0 437.672 7.844 1 30 IKEFRN Cc1ccc2[nH]c(-c3ccc(C=CC(=O)NCc4ccc(Cl)c(Cl)c4)cc3)nc2c1 ZINC000051023977 563140703 /nfs/dbraw/zinc/14/07/03/563140703.db2.gz JRIIEZCESNSEDC-WDZFZDKYSA-N 0 0 436.342 7.015 1 30 IKEFRN CCCCCCCCCCCCCCNC(=O)[C@H](CO)NCc1ccccc1Cl ZINC000053276513 563141576 /nfs/dbraw/zinc/14/15/76/563141576.db2.gz BOZHAOVKVPEXOV-QHCPKHFHSA-N 0 0 425.057 5.608 1 30 IKEFRN Brc1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)s1 ZINC000053297438 563141930 /nfs/dbraw/zinc/14/19/30/563141930.db2.gz LAFFVFLXPFWHBJ-ZMOGYAJESA-N 0 0 447.361 6.207 1 30 IKEFRN Cn1nnc2cc(C=NNc3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)ccc21 ZINC000058506266 563143693 /nfs/dbraw/zinc/14/36/93/563143693.db2.gz GDQFXXOLGMCLRJ-JQAMDZJQSA-N 0 0 438.335 5.000 1 30 IKEFRN CCCCCCCCC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000058506792 563143800 /nfs/dbraw/zinc/14/38/00/563143800.db2.gz UKIHTTOWLZLBIC-QFIPXVFZSA-N 0 0 447.406 6.640 1 30 IKEFRN CC(C)=CCC[C@](C)(O)[C@H]1C[C@]2(CC=C(C)C)C(=C(C(=O)C(C)C)C(=O)C(C)(C)C2=O)O1 ZINC000058511707 563143813 /nfs/dbraw/zinc/14/38/13/563143813.db2.gz XYKOJYNENWCZQN-PGMDNKBISA-N 0 0 444.612 5.273 1 30 IKEFRN C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21 ZINC000058569103 563144656 /nfs/dbraw/zinc/14/46/56/563144656.db2.gz ZKRYLXJTFDLHGE-UHFFFAOYSA-N 0 0 428.532 5.146 1 30 IKEFRN C=C(C)C(=O)c1cc([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)c[nH]1 ZINC000058568848 563144674 /nfs/dbraw/zinc/14/46/74/563144674.db2.gz NCHIBUNXTRMMQJ-IMJUUJEHSA-N 0 0 449.679 7.207 1 30 IKEFRN CCCCCCCCCC[C@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O ZINC000058581933 563145073 /nfs/dbraw/zinc/14/50/73/563145073.db2.gz VWGYSDWIZCHBOH-QLXKLKPCSA-N 0 0 426.553 5.662 1 30 IKEFRN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1COCS(=O)(=O)N1C ZINC000058591270 563145498 /nfs/dbraw/zinc/14/54/98/563145498.db2.gz BTKCTQUDPJZLTI-YRBAHSOBSA-N 0 0 445.666 5.185 1 30 IKEFRN C=CCNc1nc2cc(-c3ccccc3)sc2c(NCCOc2ccccc2Cl)n1 ZINC000061926718 563150058 /nfs/dbraw/zinc/15/00/58/563150058.db2.gz CJUNSFNUQFFRNI-UHFFFAOYSA-N 0 0 436.968 6.101 3 30 IKEFRN Cc1ccsc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1 ZINC000064499178 563153764 /nfs/dbraw/zinc/15/37/64/563153764.db2.gz MXKQWYVZOHBNBO-UDWIEESQSA-N 0 0 434.941 5.688 1 30 IKEFRN Cc1ccc(S(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064499078 563153734 /nfs/dbraw/zinc/15/37/34/563153734.db2.gz MGDPJLFLNCUKII-XQNSMLJCSA-N 0 0 439.964 5.412 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O ZINC000064504035 563153889 /nfs/dbraw/zinc/15/38/89/563153889.db2.gz BFWBTIXVUPMKPV-UHFFFAOYSA-N 0 0 448.688 8.686 1 30 IKEFRN COc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064527613 563154561 /nfs/dbraw/zinc/15/45/61/563154561.db2.gz WHMGLPLRIXXSOB-HYARGMPZSA-N 0 0 429.368 7.159 1 30 IKEFRN O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1 ZINC000064527809 563154657 /nfs/dbraw/zinc/15/46/57/563154657.db2.gz ZUZQYYJWAMLOAJ-PKNBQFBNSA-N 0 0 433.338 5.562 1 30 IKEFRN O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000064531801 563154858 /nfs/dbraw/zinc/15/48/58/563154858.db2.gz YGIVZTKJNRWTOA-FYJGNVAPSA-N 0 0 433.787 7.804 1 30 IKEFRN CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccc(Cl)cc3)cc([C@@H](C)CC)c2oc1=O ZINC000064550104 563155782 /nfs/dbraw/zinc/15/57/82/563155782.db2.gz DEQVFDDJLSLKBU-VQCVXAJWSA-N 0 0 438.907 6.033 1 30 IKEFRN COc1ccccc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(C)cc1 ZINC000064553985 563155895 /nfs/dbraw/zinc/15/58/95/563155895.db2.gz KDPKLPCQZNMHRX-HZHRSRAPSA-N 0 0 440.948 5.496 1 30 IKEFRN C=CCNc1nnc(-c2ccc(Nc3ccccc3-c3nnc(NCC=C)s3)cc2)s1 ZINC000064553738 563155946 /nfs/dbraw/zinc/15/59/46/563155946.db2.gz WHBFWHNKOMUTAX-UHFFFAOYSA-N 0 0 447.593 5.663 1 30 IKEFRN N#Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)c3ccccc23)cc1C(F)(F)F ZINC000066073679 563157210 /nfs/dbraw/zinc/15/72/10/563157210.db2.gz CIRQREHSLLSRKH-OCKHKDLRSA-N 0 0 440.402 5.846 1 30 IKEFRN CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000066074192 563157272 /nfs/dbraw/zinc/15/72/72/563157272.db2.gz HKMZFMPFCKAGBJ-SDNWHVSQSA-N 0 0 431.617 5.973 1 30 IKEFRN CCCC[C@@]12Cc3cc(C#N)ccc3[C@@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2 ZINC000066111908 563158902 /nfs/dbraw/zinc/15/89/02/563158902.db2.gz CSOWJAJILKNKPQ-VPUSJEBWSA-N 0 0 426.516 5.018 1 30 IKEFRN CC(=O)/C=C/c1cc(C)c(Oc2ccc([N+](=O)[O-])c(Nc3ccc(C#N)cc3)n2)c(C)c1 ZINC000066262342 563160774 /nfs/dbraw/zinc/16/07/74/563160774.db2.gz BVWJCTBAVMBVED-SNAWJCMRSA-N 0 0 428.448 5.616 1 30 IKEFRN C=CCCCCCCCCC(=O)Oc1ccc2c(c1)occ(Cc1ccc(OC)cc1)c2=O ZINC000071280751 563161450 /nfs/dbraw/zinc/16/14/50/563161450.db2.gz MBMXKLNIJASYRY-UHFFFAOYSA-N 0 0 448.559 6.605 1 30 IKEFRN CCCCCCCCCCCCCCCCCCCCc1ccc(S(N)(=O)=O)cc1 ZINC000071281001 563161461 /nfs/dbraw/zinc/16/14/61/563161461.db2.gz CVBXIIRINFAVTC-UHFFFAOYSA-N 0 0 437.734 7.918 1 30 IKEFRN C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@]12O ZINC000071294190 563161484 /nfs/dbraw/zinc/16/14/84/563161484.db2.gz CKFFPLRELSUIHH-XAHNCEBCSA-N 0 0 444.700 6.031 1 30 IKEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 ZINC000071329870 563162385 /nfs/dbraw/zinc/16/23/85/563162385.db2.gz MHUVKBQNJOIMRN-GJHDBBOXSA-N 0 0 444.578 7.518 1 30 IKEFRN COc1cc([C@@H](CC=C(C)C)OC(=O)CCc2ccccc2)c(OC)c2c1C(=O)C=CC2=O ZINC000072175268 563165377 /nfs/dbraw/zinc/16/53/77/563165377.db2.gz IKFJUAOJMYBIJM-JOCHJYFZSA-N 0 0 448.515 5.212 1 30 IKEFRN CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C/C=C(\C)CCC=C(C)C)C(=O)C(C)C1=O ZINC000072178929 563166390 /nfs/dbraw/zinc/16/63/90/563166390.db2.gz RAZPLVILXFNLJF-NRIMBHEUSA-N 0 0 444.612 5.899 1 30 IKEFRN Oc1ccc(Br)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1 ZINC000072181514 563167224 /nfs/dbraw/zinc/16/72/24/563167224.db2.gz FJTCIUOVUPJLRX-LPYMAVHISA-N 0 0 426.339 5.714 1 30 IKEFRN O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCN(c2ccccc2)CC1 ZINC000072183690 563167685 /nfs/dbraw/zinc/16/76/85/563167685.db2.gz MHQAPPGRSYAKPS-ROMGYVFFSA-N 0 0 443.334 5.139 1 30 IKEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H]3CCCC[C@H]3C2)cc1C ZINC000072183675 563167686 /nfs/dbraw/zinc/16/76/86/563167686.db2.gz RMGZFSJHGIRNQM-UVGMQLADSA-N 0 0 425.598 5.861 1 30 IKEFRN Cc1cc(Oc2ccc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)cn2)cc(C(C)C)c1 ZINC000072184074 563167777 /nfs/dbraw/zinc/16/77/77/563167777.db2.gz DMZKRKNSVZEDNP-WCTVFOPTSA-N 0 0 448.542 5.403 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O ZINC000072317232 563168412 /nfs/dbraw/zinc/16/84/12/563168412.db2.gz GDUKBQQIBUKNKX-ZISCYQCWSA-N 0 0 430.673 5.951 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](C)CCC(C)(C)O)C[C@H]1O ZINC000072317230 563168454 /nfs/dbraw/zinc/16/84/54/563168454.db2.gz GDUKBQQIBUKNKX-KZTDZDCXSA-N 0 0 430.673 5.951 1 30 IKEFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F ZINC000073129956 563168599 /nfs/dbraw/zinc/16/85/99/563168599.db2.gz DORQSUNHACTGLQ-QFIPXVFZSA-N 0 0 434.433 5.391 1 30 IKEFRN Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1cc2ccccc2nc1Cl ZINC000073139042 563168785 /nfs/dbraw/zinc/16/87/85/563168785.db2.gz FMJQXBGMVBQQKI-UHFFFAOYSA-N 0 0 435.918 5.959 1 30 IKEFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2c(cccc2C#N)[nH]1)C(F)(F)F ZINC000073141372 563168981 /nfs/dbraw/zinc/16/89/81/563168981.db2.gz QSDGRHKNICEVHX-QFIPXVFZSA-N 0 0 434.433 5.391 1 30 IKEFRN N#Cc1ccn2c(c1)c(O[S@](=O)c1cccs1)c(-c1ccccc1)c2-c1ccccc1 ZINC000073157018 563169141 /nfs/dbraw/zinc/16/91/41/563169141.db2.gz CELWGOQQPFRWOC-WJOKGBTCSA-N 0 0 440.549 6.308 1 30 IKEFRN N#Cc1ccn2c(c1)c(O[S@](=O)c1ccsc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000073157026 563169149 /nfs/dbraw/zinc/16/91/49/563169149.db2.gz RBGPOBCJAIPNQW-WJOKGBTCSA-N 0 0 440.549 6.308 1 30 IKEFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F ZINC000073160669 563169396 /nfs/dbraw/zinc/16/93/96/563169396.db2.gz UVNQTHIANKSLKK-JOCHJYFZSA-N 0 0 434.433 5.391 1 30 IKEFRN CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1cccc2c1C(=O)C=CC2=O ZINC000073161556 563169486 /nfs/dbraw/zinc/16/94/86/563169486.db2.gz QVXUOMWHGBOJND-PDBXOOCHSA-N 0 0 434.576 7.117 1 30 IKEFRN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)Cc1ccccc1 ZINC000073161470 563169523 /nfs/dbraw/zinc/16/95/23/563169523.db2.gz LGNAUSQSKOJGLU-PNIUMYDHSA-N 0 0 443.628 6.195 1 30 IKEFRN CCCCCCCCCCCCSc1cccc([C@]2(O)NC(=O)c3cnccc32)c1 ZINC000073163807 563169562 /nfs/dbraw/zinc/16/95/62/563169562.db2.gz OGPFXDSJOOAYCF-RUZDIDTESA-N 0 0 426.626 6.031 1 30 IKEFRN COc1cc(/C=C/c2ccc(C(=O)/C=C/c3cc(OC)c(OC)cc3OC)cc2)ccc1O ZINC000073199153 563170169 /nfs/dbraw/zinc/17/01/69/563170169.db2.gz NALUBIVKADCFLM-QKDDUTJZSA-N 0 0 446.499 5.493 1 30 IKEFRN Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1 ZINC000073220664 563170517 /nfs/dbraw/zinc/17/05/17/563170517.db2.gz DWHQDTJEXKIJAK-YDZHTSKRSA-N 0 0 444.329 5.701 1 30 IKEFRN Cc1ccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc2c1 ZINC000073221356 563170621 /nfs/dbraw/zinc/17/06/21/563170621.db2.gz FYSVAEWGJMYVEM-SNAWJCMRSA-N 0 0 439.705 5.759 1 30 IKEFRN CC(C)=C1CC=C([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)C1=O ZINC000073259064 563171533 /nfs/dbraw/zinc/17/15/33/563171533.db2.gz PTTPQVVXFQBCKP-WDKNXSKUSA-N 0 0 438.696 7.268 1 30 IKEFRN C=CCOC[C@H]1Cc2c3ccccc3n(Cc3ccccc3)c2[C@@H]2C[C@@H](C=C)CC(=O)N12 ZINC000073276793 563171657 /nfs/dbraw/zinc/17/16/57/563171657.db2.gz RCMTVKWVFNUMBR-MZEQIWSPSA-N 0 0 426.560 5.283 1 30 IKEFRN CCOc1ccc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000073276061 563171664 /nfs/dbraw/zinc/17/16/64/563171664.db2.gz AIMPCQFBZKQXCV-JOCHJYFZSA-N 0 0 429.907 5.152 1 30 IKEFRN O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1 ZINC000073279860 563171829 /nfs/dbraw/zinc/17/18/29/563171829.db2.gz NVXBZABFUXXLQB-RCCKNPSSSA-N 0 0 441.346 5.288 1 30 IKEFRN N#C[C@@H](c1csc2ccccc21)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073294866 563172001 /nfs/dbraw/zinc/17/20/01/563172001.db2.gz XPJHKJKHSQWTLQ-FQEVSTJZSA-N 0 0 441.943 5.968 1 30 IKEFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(Cl)cc1 ZINC000073294979 563172085 /nfs/dbraw/zinc/17/20/85/563172085.db2.gz MCQDPLIJIWZQHR-DEZCMFKVSA-N 0 0 439.039 6.862 1 30 IKEFRN C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C ZINC000073310692 563172221 /nfs/dbraw/zinc/17/22/21/563172221.db2.gz PTRVIOOYBSCOSA-UHFFFAOYSA-N 0 0 427.569 7.308 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000082150796 563173119 /nfs/dbraw/zinc/17/31/19/563173119.db2.gz MEIIDFCCBGDKCT-OSRVRYBMSA-N 0 0 444.502 6.318 1 30 IKEFRN Cc1cc(Oc2ccc(C=NNc3nc4ccc(Cl)cc4s3)cc2)ccc1Cl ZINC000082151533 563173236 /nfs/dbraw/zinc/17/32/36/563173236.db2.gz ZCOZCHRXOFAIPQ-MSXFZWOLSA-N 0 0 428.344 7.150 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(F)c2)cc1 ZINC000082151159 563173238 /nfs/dbraw/zinc/17/32/38/563173238.db2.gz OBDRZTJZYURAAM-DSBBEBOLSA-N 0 0 444.502 6.318 1 30 IKEFRN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000082152761 563173391 /nfs/dbraw/zinc/17/33/91/563173391.db2.gz SEFASMBLMSRTNQ-FPHDLJRASA-N 0 0 432.472 5.190 1 30 IKEFRN COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2F)cc1 ZINC000082155424 563173586 /nfs/dbraw/zinc/17/35/86/563173586.db2.gz RMKQTQVFCUESQF-BGPZFKCKSA-N 0 0 444.502 6.318 1 30 IKEFRN CC(C)=CCC/C(C)=C/CC/C=C/CCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O ZINC000084596810 563174137 /nfs/dbraw/zinc/17/41/37/563174137.db2.gz XTXQHUZSFNICKZ-VZCRQKIQSA-N 0 0 430.632 8.528 1 30 IKEFRN C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(O)(CC)CC)C[C@H]1O ZINC000084672155 563175472 /nfs/dbraw/zinc/17/54/72/563175472.db2.gz CCJKDZZJQKPBID-IHLVXOQFSA-N 0 0 430.673 6.095 1 30 in-vitro IKEFRN C=CCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Br)ccc21 ZINC000084690887 563176467 /nfs/dbraw/zinc/17/64/67/563176467.db2.gz SWYOPXPTFMOLET-UHFFFAOYSA-N 0 0 427.386 5.217 1 30 IKEFRN C=CCn1c2ccccc2cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000084707902 563176975 /nfs/dbraw/zinc/17/69/75/563176975.db2.gz AIGLCLSHOFJAAA-RUZDIDTESA-N 0 0 425.532 5.409 1 30 IKEFRN C=CCn1c2cc(C)ccc2cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1=O ZINC000084707914 563176993 /nfs/dbraw/zinc/17/69/93/563176993.db2.gz IQIXCOVSIMNUKQ-SANMLTNESA-N 0 0 439.559 5.718 1 30 IKEFRN CCCCOS(=O)(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 ZINC000084741159 563179106 /nfs/dbraw/zinc/17/91/06/563179106.db2.gz DZFSCWMNTBYUGX-OBGWFSINSA-N 0 0 441.549 5.389 1 30 IKEFRN COc1cc2nc(Cl)nc(Nc3cccc(Oc4ccc(C#N)cc4)c3)c2cc1OC ZINC000095562030 563182558 /nfs/dbraw/zinc/18/25/58/563182558.db2.gz QZXNEJFGDFPZFT-UHFFFAOYSA-N 0 0 432.867 5.708 1 30 IKEFRN CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCC)C[C@@]2(C(=O)OCC)CCCC=C12 ZINC000095566543 563183576 /nfs/dbraw/zinc/18/35/76/563183576.db2.gz BGVUQEOGZJIOTG-RLWLMLJZSA-N 0 0 448.648 5.119 3 30 IKEFRN CCCC1=C(C(=O)OCC)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095571661 563184575 /nfs/dbraw/zinc/18/45/75/563184575.db2.gz YITMUJBUDRUIOZ-RUZDIDTESA-N 0 0 443.587 6.301 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc(Cl)c2)cc1 ZINC000095572715 563184829 /nfs/dbraw/zinc/18/48/29/563184829.db2.gz JCNMHMAJPQDTNL-QHCPKHFHSA-N 0 0 435.951 5.784 1 30 IKEFRN CCC[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCC(C)C)[C@@H]2c1ccc(C(C)(C)C)cc1 ZINC000095575108 563185506 /nfs/dbraw/zinc/18/55/06/563185506.db2.gz HWCOMYJNKKDJOK-CLOONOSVSA-N 0 0 437.624 6.177 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](CC(C)C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000095575282 563185631 /nfs/dbraw/zinc/18/56/31/563185631.db2.gz RTOJCKNSHFUOTQ-AFMDSPMNSA-N 0 0 429.560 5.767 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](CC(C)C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000095575284 563185634 /nfs/dbraw/zinc/18/56/34/563185634.db2.gz RTOJCKNSHFUOTQ-NIYFSFCBSA-N 0 0 429.560 5.767 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2ccc3[nH]ccc3c2)c1 ZINC000095575932 563185847 /nfs/dbraw/zinc/18/58/47/563185847.db2.gz UXNDYTBILLMXOH-VWLOTQADSA-N 0 0 440.543 5.612 1 30 IKEFRN C[C@@H](CS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1)c1ccccc1 ZINC000095577595 563186344 /nfs/dbraw/zinc/18/63/44/563186344.db2.gz KVNCEFHJKHLWIO-VEMGOHLESA-N 0 0 429.541 5.873 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(-c2cccc(Cl)c2)c1 ZINC000095579337 563186926 /nfs/dbraw/zinc/18/69/26/563186926.db2.gz CDWGDHVMUBTLSL-QHCPKHFHSA-N 0 0 435.951 5.784 1 30 IKEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(-c2cccc(Cl)c2)c1 ZINC000095579338 563187004 /nfs/dbraw/zinc/18/70/04/563187004.db2.gz CDWGDHVMUBTLSL-HSZRJFAPSA-N 0 0 435.951 5.784 1 30 IKEFRN CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000095579731 563187095 /nfs/dbraw/zinc/18/70/95/563187095.db2.gz JWOVCCOMDVBTGP-KKMKTNMSSA-N 0 0 427.854 5.786 1 30 IKEFRN CCCCCCCCCCCCCCCCc1c(C)n(O)c(C)c(Br)c1=O ZINC000095582307 563187864 /nfs/dbraw/zinc/18/78/64/563187864.db2.gz OKCDGZXGYNGVPR-UHFFFAOYSA-N 0 0 442.482 7.489 1 30 IKEFRN CCCCCCCCCCCCCOCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 ZINC000095583718 563188468 /nfs/dbraw/zinc/18/84/68/563188468.db2.gz WRXAYBQNCDPCCF-GGAORHGYSA-N 0 0 448.604 5.487 1 30 IKEFRN CC(C)(C)c1cc(Cl)c(Cc2cnc(Nc3ccc(C#N)c(Cl)c3)o2)c(Cl)c1 ZINC000095584103 563188556 /nfs/dbraw/zinc/18/85/56/563188556.db2.gz AXVQJVUDBFDWDO-UHFFFAOYSA-N 0 0 434.754 7.138 1 30 IKEFRN COc1nc(-c2ccc(F)cc2)cc(-c2c(-c3ccccc3)nc3c(C)cccn32)c1C#N ZINC000095588945 563189458 /nfs/dbraw/zinc/18/94/58/563189458.db2.gz RQDYHKPNFCSUIN-UHFFFAOYSA-N 0 0 434.474 6.058 1 30 IKEFRN CCCCCCCCN1C=C(C(=O)OCC)C(c2ccc(OC)cc2)C(C(=O)OCC)=C1 ZINC000095595021 563191171 /nfs/dbraw/zinc/19/11/71/563191171.db2.gz ULPZJLJSZQFQKH-UHFFFAOYSA-N 0 0 443.584 5.349 1 30 IKEFRN CSC(=CC(=O)c1ccc(Br)cc1)N=c1[nH]c2cc(C)c(C)cc2s1 ZINC000095596663 563191636 /nfs/dbraw/zinc/19/16/36/563191636.db2.gz INKXVUCKXARFIC-VCHYOVAHSA-N 0 0 433.396 6.175 1 30 IKEFRN COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1 ZINC000095596771 563191641 /nfs/dbraw/zinc/19/16/41/563191641.db2.gz YUZKSNNRXKBGSR-CCEZHUSRSA-N 0 0 425.484 5.824 1 30 IKEFRN CC(=O)C1=C(C)N(Cc2ccc(Cl)cc2)C(=S)N[C@@H]1c1cccc(Br)c1 ZINC000095599707 563192508 /nfs/dbraw/zinc/19/25/08/563192508.db2.gz GQKDYGFFSFJDER-LJQANCHMSA-N 0 0 449.801 5.397 3 30 IKEFRN CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1cccc(Cl)c1 ZINC000095601634 563192878 /nfs/dbraw/zinc/19/28/78/563192878.db2.gz RAWOIXRMCKNFOI-LJQANCHMSA-N 0 0 449.801 5.397 3 30 IKEFRN N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)nn2)cc1 ZINC000095603589 563193493 /nfs/dbraw/zinc/19/34/93/563193493.db2.gz DRMVVGRMWWNTSM-UHFFFAOYSA-N 0 0 426.090 6.498 1 30 IKEFRN CCCCCCCCN(N=O)c1ccc([N+](=O)[O-])c(N(CCCCCCCC)N=O)c1 ZINC000095605310 563193951 /nfs/dbraw/zinc/19/39/51/563193951.db2.gz YYIQIEWDUMWZDP-UHFFFAOYSA-N 0 0 435.569 7.291 1 30 IKEFRN N#Cc1sc(=S)n(CCc2ccccc2)c1/N=C/c1ccc(Br)cc1 ZINC000096914010 563197923 /nfs/dbraw/zinc/19/79/23/563197923.db2.gz QEFPHPOWHSXBBC-LPYMAVHISA-N 0 0 428.380 5.907 1 30 IKEFRN COc1cc(/C=N/c2nc3ccc4nc(SC)sc4c3s2)cc(OC)c1OC ZINC000096929314 563198523 /nfs/dbraw/zinc/19/85/23/563198523.db2.gz DWZNSUSILVSPKV-AWQFTUOYSA-N 0 0 431.564 5.404 1 30 IKEFRN N#Cc1c(/N=C/c2ccccc2)nc(-c2nc3ccccc3[nH]2)cc1-c1cccc(Cl)c1 ZINC000096933859 563199114 /nfs/dbraw/zinc/19/91/14/563199114.db2.gz HRIMUVONJXATAJ-MUFRIFMGSA-N 0 0 433.902 6.568 1 30 IKEFRN COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000096934179 563199228 /nfs/dbraw/zinc/19/92/28/563199228.db2.gz MPVAHRHMYMWPLX-XYOKQWHBSA-N 0 0 436.851 5.405 1 30 IKEFRN O=C(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096935333 563199491 /nfs/dbraw/zinc/19/94/91/563199491.db2.gz ILGYVTRWVFYQLL-UHFFFAOYSA-N 0 0 442.334 5.855 1 30 IKEFRN CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN=C(Nc1ccc(Cl)cc1)S2 ZINC000096938465 563199765 /nfs/dbraw/zinc/19/97/65/563199765.db2.gz WIKHRIPKMVJKHB-AVRDEDQJSA-N 0 0 445.972 5.287 1 30 IKEFRN CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(=O)C(C)C)c3c2OC(C)(C)C=C3)cc1 ZINC000096940309 563200207 /nfs/dbraw/zinc/20/02/07/563200207.db2.gz KUMYWKOJNSYOLB-RVDMUPIBSA-N 0 0 447.575 6.175 1 30 IKEFRN CC=Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000098082637 563200656 /nfs/dbraw/zinc/20/06/56/563200656.db2.gz QROWHOTZEVMHMR-KLCRIKRISA-N 0 0 449.562 5.997 1 30 IKEFRN CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790546 571744345 /nfs/dbraw/zinc/74/43/45/571744345.db2.gz IPOLTUVFXFHAHI-OTOIZHKDSA-O 0 0 426.662 6.117 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO ZINC000032840876 571745428 /nfs/dbraw/zinc/74/54/28/571745428.db2.gz SNMGFBFZTAYEBF-UHFFFAOYSA-N 0 0 442.725 7.485 1 30 endogenous,in-man IKEFRN CCCCCC/C=C\CCCCCCC[C@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590046 571785702 /nfs/dbraw/zinc/78/57/02/571785702.db2.gz DGNPJQDFCXFOEZ-NXDWNWMYSA-O 0 0 442.661 5.435 1 30 endogenous,in-man IKEFRN CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCCC ZINC000086046390 571794831 /nfs/dbraw/zinc/79/48/31/571794831.db2.gz IEHFWLFCKJUZHC-WDYNHAJCSA-N 0 0 440.797 9.501 1 30 endogenous,in-man IKEFRN CC1(C)CC[C@]2(C=O)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 ZINC000100777634 571824600 /nfs/dbraw/zinc/82/46/00/571824600.db2.gz STHRNDDZYFUIDO-QPYQYMOUSA-N 0 0 440.712 7.348 1 30 endogenous,in-man IKEFRN CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937331 571848907 /nfs/dbraw/zinc/84/89/07/571848907.db2.gz IWNCBADONFSAAW-UYEPYAMISA-N 0 0 428.701 7.204 1 30 endogenous,in-man IKEFRN C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937466 571849671 /nfs/dbraw/zinc/84/96/71/571849671.db2.gz XHOGEOQSRLNKKB-SVRFGCQSSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937464 571849720 /nfs/dbraw/zinc/84/97/20/571849720.db2.gz XHOGEOQSRLNKKB-PEYSBOROSA-N 0 0 442.728 6.997 1 30 endogenous,in-man IKEFRN C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C ZINC000169433974 571851882 /nfs/dbraw/zinc/85/18/82/571851882.db2.gz AVJMTAKTBATOTJ-IAJRBKFDSA-N 0 0 438.696 7.722 1 30 endogenous,in-man IKEFRN C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000256967720 571858820 /nfs/dbraw/zinc/85/88/20/571858820.db2.gz UEWBRSZKEWLYPN-GELZYSSQSA-N 0 0 426.729 8.335 1 30 endogenous,in-man IKEFRN CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000040165469 574414601 /nfs/dbraw/zinc/41/46/01/574414601.db2.gz MKMLAQLNFVFNRK-SUWFIRRSSA-N 0 0 442.728 7.738 1 30 endogenous,in-man IKEFRN C=C1[C@H]2[C@@H](OC(=O)/C=C(/C)CC)C(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC ZINC000100777348 574418725 /nfs/dbraw/zinc/41/87/25/574418725.db2.gz JIHQHYGTRUPAHN-ARKXNEHMSA-N 0 0 442.596 5.516 1 30 endogenous,in-man IKEFRN