smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2nc(C#N)c3[nH]c(=O)n(-c4ccc(-c5ccccc5S(C)(=O)=O)cc4F)c(=O)c32)cc1 ZINC000001490566 561676267 /nfs/dbraw/zinc/67/62/67/561676267.db2.gz MYCUIGIJETXUNP-UHFFFAOYSA-N 0 0 531.525 2.955 1 30 KFEFRN O=C1C[C@]2(C(=O)N1N=C1CCOCC1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000001493319 561676410 /nfs/dbraw/zinc/67/64/10/561676410.db2.gz RVRPTYRRAIFOBN-XMMPIXPASA-N 0 0 528.334 2.934 1 30 KFEFRN CCOC(=O)[C@H](NNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000001857060 561679620 /nfs/dbraw/zinc/67/96/20/561679620.db2.gz TZZXJVVVZIKNOW-SNVBAGLBSA-N 0 0 554.409 2.508 1 30 KFEFRN CC(C)C[C@H]1C(=O)N2C(=O)[C@@H]1CCCCOc1ccc(cc1)C[C@H]2C(=O)NCCCCCC(=O)NO ZINC000003817901 561683126 /nfs/dbraw/zinc/68/31/26/561683126.db2.gz JUOXUGXZWHMIOA-ZLNRFVROSA-N 0 0 501.624 2.990 1 30 KFEFRN CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)C[C@H]2C(=O)NO)cc1 ZINC000003820774 561683287 /nfs/dbraw/zinc/68/32/87/561683287.db2.gz ASLUWSDEBRNVJV-VWLOTQADSA-N 0 0 519.579 2.814 1 30 KFEFRN CCCCS(=O)(=O)N[C@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CC[NH2+]CC1)c(=O)n2Cc1ccccc1)C(=O)[O-] ZINC000003842590 561683954 /nfs/dbraw/zinc/68/39/54/561683954.db2.gz NIJRUVRMYLJYQU-HHHXNRCGSA-N 0 0 594.734 2.516 1 30 KFEFRN NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1 ZINC000003923976 561686286 /nfs/dbraw/zinc/68/62/86/561686286.db2.gz JLPMPXKOGZSSRK-SQNIBIBYSA-N 0 0 608.644 2.588 1 30 KFEFRN COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)c(C(=O)NO)c1OC ZINC000003924264 561686303 /nfs/dbraw/zinc/68/63/03/561686303.db2.gz SWDPDYNSAGSRKE-UHFFFAOYSA-N 0 0 520.482 2.954 1 30 KFEFRN O=C(CNC(=O)OCc1ccccc1)N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO ZINC000003924295 561686252 /nfs/dbraw/zinc/68/62/52/561686252.db2.gz HFRVBHDSTQXYIU-JOCHJYFZSA-N 0 0 543.623 2.528 1 30 KFEFRN C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C ZINC000003925732 561686674 /nfs/dbraw/zinc/68/66/74/561686674.db2.gz YCDHYYBDJVMMOY-SCTDOJESSA-N 0 0 568.740 2.725 1 30 in-vitro KFEFRN O=C1C[C@@]2(C(=O)N1N=C1CCOCC1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000003927467 561686883 /nfs/dbraw/zinc/68/68/83/561686883.db2.gz RVRPTYRRAIFOBN-DEOSSOPVSA-N 0 0 528.334 2.934 1 30 KFEFRN O=C(CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1)N1CCOCC1 ZINC000003944005 561689724 /nfs/dbraw/zinc/68/97/24/561689724.db2.gz RWKJBOMUESGCBO-REUBFRLUSA-N 0 0 705.731 2.803 1 30 KFEFRN COC(=O)c1ccccc1NC(=O)CN(C)C(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000003944141 561689816 /nfs/dbraw/zinc/68/98/16/561689816.db2.gz XQPOFONTMJXZRQ-XXBNENTESA-N 0 0 541.651 2.785 1 30 KFEFRN CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O ZINC000003959553 561691048 /nfs/dbraw/zinc/69/10/48/561691048.db2.gz ORHUDBVJMDPRES-QEGGNFSNSA-N 0 0 637.821 2.708 1 30 KFEFRN CO/N=C/c1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(N4CCS(=O)CC4)c(F)c3)C(=O)O2)cc1 ZINC000003988118 561693015 /nfs/dbraw/zinc/69/30/15/561693015.db2.gz OZWKFBBTYOWNBJ-FXOSFQERSA-N 0 0 514.579 2.530 1 30 KFEFRN CNC(=O)[C@@H](NC(=O)[C@H](CCCOCc1ccccc1)[C@H](OCc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)NO)C(C)(C)C ZINC000004805533 561695438 /nfs/dbraw/zinc/69/54/38/561695438.db2.gz YJPYNLASIFTSPY-ZSQFBXSQSA-N 0 0 595.697 2.512 1 30 KFEFRN CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)C[C@@H]2C(=O)NO)cc1 ZINC000005494235 561696052 /nfs/dbraw/zinc/69/60/52/561696052.db2.gz ASLUWSDEBRNVJV-RUZDIDTESA-N 0 0 519.579 2.814 1 30 KFEFRN COC1=CC([C@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O ZINC000005732581 561697917 /nfs/dbraw/zinc/69/79/17/561697917.db2.gz BARQMCBVQOGZQU-XECWOPBBSA-N 0 0 504.451 2.972 1 30 KFEFRN CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c2nc2ccccc2c3Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000005732681 561697911 /nfs/dbraw/zinc/69/79/11/561697911.db2.gz CQIGRWNKHVGXNG-UHFFFAOYSA-N 0 0 583.692 2.513 1 30 KFEFRN C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)CC=C(C)C(=O)[C@@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O ZINC000005847653 561699504 /nfs/dbraw/zinc/69/95/04/561699504.db2.gz DHHVTLZJOAQUPG-HTVYHMIHSA-N 0 0 592.638 2.742 1 30 KFEFRN CC(=O)OC[C@@H]1O[C@H](n2c(N)c(C#N)c(-c3ccc(C)cc3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006019600 561702036 /nfs/dbraw/zinc/70/20/36/561702036.db2.gz NWOWESBZSPBYHW-MVRIJGFHSA-N 0 0 596.618 2.774 1 30 KFEFRN O=C(C(=CNN=c1nc[nH]c2ccc(Br)cc21)NNc1ncnc2ccc(Br)cc21)[C@H](O)CO ZINC000006040716 561702119 /nfs/dbraw/zinc/70/21/19/561702119.db2.gz BCYSHCNCOPMWBX-UKQYEZFISA-N 0 0 590.236 2.678 1 30 KFEFRN O=C(C(=CNN=c1nc[nH]c2ccc(Br)cc21)NNc1ncnc2ccc(Br)cc21)[C@H](O)CO ZINC000006040717 561702084 /nfs/dbraw/zinc/70/20/84/561702084.db2.gz BCYSHCNCOPMWBX-QTEGHMNPSA-N 0 0 590.236 2.678 1 30 KFEFRN O=C(C(=CNN=c1nc[nH]c2ccc(Br)cc21)NNc1ncnc2ccc(Br)cc21)[C@@H](O)CO ZINC000006040718 561702240 /nfs/dbraw/zinc/70/22/40/561702240.db2.gz BCYSHCNCOPMWBX-KTZSCZDBSA-N 0 0 590.236 2.678 1 30 KFEFRN O=C(C(=CNN=c1nc[nH]c2ccc(Br)cc21)NNc1ncnc2ccc(Br)cc21)[C@@H](O)CO ZINC000006040719 561702237 /nfs/dbraw/zinc/70/22/37/561702237.db2.gz BCYSHCNCOPMWBX-KFQFKAAZSA-N 0 0 590.236 2.678 1 30 KFEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)C[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017962 561703484 /nfs/dbraw/zinc/70/34/84/561703484.db2.gz CXQDTOGLGNIQNO-FIPFOOKPSA-N 0 0 504.539 2.628 1 30 KFEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)C[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017969 561703487 /nfs/dbraw/zinc/70/34/87/561703487.db2.gz CXQDTOGLGNIQNO-LXFBAYGMSA-N 0 0 504.539 2.628 1 30 KFEFRN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018838 561703550 /nfs/dbraw/zinc/70/35/50/561703550.db2.gz KXFJWVRHIWQESH-MOMDTQCHSA-N 0 0 518.566 2.841 1 30 KFEFRN CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018846 561703556 /nfs/dbraw/zinc/70/35/56/561703556.db2.gz KXFJWVRHIWQESH-IRYADYCUSA-N 0 0 518.566 2.841 1 30 KFEFRN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018852 561703525 /nfs/dbraw/zinc/70/35/25/561703525.db2.gz KXFJWVRHIWQESH-UQARTHHBSA-N 0 0 518.566 2.841 1 30 KFEFRN CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)[C@H](c3ccccc3)C(C(C)=O)=C12 ZINC000008018863 561703545 /nfs/dbraw/zinc/70/35/45/561703545.db2.gz KXFJWVRHIWQESH-CWHUZLPRSA-N 0 0 518.566 2.841 1 30 KFEFRN COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1 ZINC000008020330 561703720 /nfs/dbraw/zinc/70/37/20/561703720.db2.gz YZYSUDWJVZGMMO-XUQXIDOOSA-N 0 0 532.568 2.759 1 30 KFEFRN CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008035670 561704633 /nfs/dbraw/zinc/70/46/33/561704633.db2.gz QXUJXBSHQRZDJV-SWJZXOISSA-N 0 0 591.658 2.707 1 30 KFEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OCC[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035692 561704749 /nfs/dbraw/zinc/70/47/49/561704749.db2.gz WTZHDRHPQXYAKQ-RBXALEHYSA-N 0 0 594.683 2.608 1 30 KFEFRN C=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1 ZINC000008035696 561704737 /nfs/dbraw/zinc/70/47/37/561704737.db2.gz OLHAANQFBWJFET-IGAWAFPBSA-N 0 0 506.621 2.660 1 30 KFEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035697 561704724 /nfs/dbraw/zinc/70/47/24/561704724.db2.gz RXJFOEDSEFJWPP-SGYZXGDTSA-N 0 0 508.593 2.570 1 30 KFEFRN CC(=O)OC[C@H]1O[C@@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008035747 561704894 /nfs/dbraw/zinc/70/48/94/561704894.db2.gz XYFCESQDYQMDNU-OIMFABPRSA-N 0 0 565.616 2.949 1 30 KFEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000008234268 561705332 /nfs/dbraw/zinc/70/53/32/561705332.db2.gz CZCPFHFUOUQBDL-WMPGSHDWSA-N 0 0 528.642 2.869 1 30 in-vitro KFEFRN CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O ZINC000008679872 561706744 /nfs/dbraw/zinc/70/67/44/561706744.db2.gz UQPIFDLKVBAHGL-ZUWVAIBPSA-N 0 0 546.580 2.751 1 30 KFEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12 ZINC000008679900 561706869 /nfs/dbraw/zinc/70/68/69/561706869.db2.gz CWEMVEBHUJPYDU-NHJGUMJVSA-N 0 0 516.595 2.923 1 30 KFEFRN O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO ZINC000010450275 561709303 /nfs/dbraw/zinc/70/93/03/561709303.db2.gz UGMRVUAZVAXFHK-UHFFFAOYSA-N 0 0 507.287 2.658 1 30 KFEFRN O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO ZINC000010450281 561709329 /nfs/dbraw/zinc/70/93/29/561709329.db2.gz ZHENEPVPETWBJM-UHFFFAOYSA-N 0 0 507.287 2.658 1 30 KFEFRN CS(=O)(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 ZINC000013436340 561711949 /nfs/dbraw/zinc/71/19/49/561711949.db2.gz FPXJIRSUGPCTBC-QQSVUBKYSA-N 0 0 523.611 2.554 1 30 KFEFRN COc1ccc(C[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000013440793 561712613 /nfs/dbraw/zinc/71/26/13/561712613.db2.gz GJZYDFICBCLUIW-JOCHJYFZSA-N 0 0 514.556 2.740 1 30 KFEFRN COC(=O)c1ccc(CN([C@H](Cc2cccs2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000013440846 561712644 /nfs/dbraw/zinc/71/26/44/561712644.db2.gz ZYVKXSXHTOYRPC-OAQYLSRUSA-N 0 0 504.586 2.851 1 30 KFEFRN COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCOC ZINC000013475639 561714606 /nfs/dbraw/zinc/71/46/06/561714606.db2.gz RLJWDEHNGNKLQP-UHFFFAOYSA-N 0 0 506.563 2.906 1 30 KFEFRN COc1cc2c(cc1OCCN1CCOCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475653 561714702 /nfs/dbraw/zinc/71/47/02/561714702.db2.gz FQXXKOBAEUWJIV-UHFFFAOYSA-N 0 0 517.590 2.575 1 30 KFEFRN COc1cc2c(cc1OCCN1CCC(=O)CC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475660 561714739 /nfs/dbraw/zinc/71/47/39/561714739.db2.gz YLQKOPPUCGGIGD-UHFFFAOYSA-N 0 0 529.601 2.908 1 30 KFEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475680 561714687 /nfs/dbraw/zinc/71/46/87/561714687.db2.gz ZRCLLIDFMWBFFK-UHFFFAOYSA-N 0 0 531.617 2.965 1 30 KFEFRN COc1cc2c(cc1OCCCn1ccnn1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475685 561714737 /nfs/dbraw/zinc/71/47/37/561714737.db2.gz UXONAEUFVHGUJM-UHFFFAOYSA-N 0 0 513.562 2.925 1 30 KFEFRN COc1cc2c(cc1OCCCn1nccn1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475687 561714685 /nfs/dbraw/zinc/71/46/85/561714685.db2.gz ZBNSUPBFZXUCCX-UHFFFAOYSA-N 0 0 513.562 2.925 1 30 KFEFRN Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2)c1 ZINC000013489453 561715914 /nfs/dbraw/zinc/71/59/14/561715914.db2.gz WPGWRMRTZRSQDZ-UHFFFAOYSA-N 0 0 519.601 2.569 1 30 KFEFRN COC(=O)CC[C@H](C(=O)NO)N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000013535574 561717926 /nfs/dbraw/zinc/71/79/26/561717926.db2.gz NNJQHMKRPUPPNU-GOSISDBHSA-N 0 0 504.483 2.732 1 30 KFEFRN CCc1ccc([C@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013556894 561718834 /nfs/dbraw/zinc/71/88/34/561718834.db2.gz JMLWJDXZFPKMED-FDFHNCONSA-N 0 0 512.632 2.981 1 30 KFEFRN CCc1ccc([C@@H](C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000013556896 561718836 /nfs/dbraw/zinc/71/88/36/561718836.db2.gz JMLWJDXZFPKMED-FKBYEOEOSA-N 0 0 512.632 2.981 1 30 KFEFRN N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(NCCCO)cc1Cl)CCC2 ZINC000013588562 561721042 /nfs/dbraw/zinc/72/10/42/561721042.db2.gz FOOAFKITLZNIPG-UHFFFAOYSA-N 0 0 525.052 2.829 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000013644630 561722431 /nfs/dbraw/zinc/72/24/31/561722431.db2.gz VLQSBTGRKZOYFJ-QHCPKHFHSA-N 0 0 501.616 2.848 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000013644633 561722382 /nfs/dbraw/zinc/72/23/82/561722382.db2.gz VLQSBTGRKZOYFJ-HSZRJFAPSA-N 0 0 501.616 2.848 1 30 KFEFRN COCCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676391 561724193 /nfs/dbraw/zinc/72/41/93/561724193.db2.gz AVWYVNDORFCKIL-UHFFFAOYSA-N 0 0 510.664 2.651 1 30 KFEFRN N#Cc1ccc(C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C(N)=O)CCC(O)CC2)cc1 ZINC000013685286 561724773 /nfs/dbraw/zinc/72/47/73/561724773.db2.gz DZWZCYKGJZWNIG-XTQOWRHRSA-N 0 0 510.594 2.842 1 30 KFEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCC(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000013756855 561727265 /nfs/dbraw/zinc/72/72/65/561727265.db2.gz ZERKHSLFSIYYHD-UAHSCVOVSA-N 0 0 509.640 2.910 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 ZINC000013776899 561728631 /nfs/dbraw/zinc/72/86/31/561728631.db2.gz MYGNBBVBBNZVCZ-GCJKJVERSA-N 0 0 508.575 2.798 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1 ZINC000013776918 561728627 /nfs/dbraw/zinc/72/86/27/561728627.db2.gz QZRDSGNFNCBFPU-HXOBKFHXSA-N 0 0 504.591 2.946 1 30 KFEFRN CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1 ZINC000013780257 561729003 /nfs/dbraw/zinc/72/90/03/561729003.db2.gz RLWHWANZNLEGCV-AZGAKELHSA-N 0 0 510.612 2.626 1 30 KFEFRN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc2c(c1)CCC(=O)N2C)C(=O)NO)C(C)(C)C ZINC000013802331 561730751 /nfs/dbraw/zinc/73/07/51/561730751.db2.gz UINDEMWXTHSHSS-JRGCBEDISA-N 0 0 506.669 2.501 1 30 KFEFRN COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000013808135 561731628 /nfs/dbraw/zinc/73/16/28/561731628.db2.gz ZUZFUWRBEVPIHO-JOCHJYFZSA-N 0 0 510.572 2.813 1 30 KFEFRN COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C ZINC000013808285 561731632 /nfs/dbraw/zinc/73/16/32/561731632.db2.gz ATNNMKHWMHMLHP-UHFFFAOYSA-N 0 0 510.525 2.647 1 30 KFEFRN CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000013812885 561731714 /nfs/dbraw/zinc/73/17/14/561731714.db2.gz FFRNOKHMPDEDTC-ZNWODDFFSA-N 0 0 502.568 2.533 1 30 KFEFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)C[C@@H]2C(=O)NO)cc1 ZINC000013818589 561732322 /nfs/dbraw/zinc/73/23/22/561732322.db2.gz ZLOBLTFULLQWKZ-XMMPIXPASA-N 0 0 509.584 2.740 1 30 KFEFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)C[C@H]2C(=O)NO)cc1 ZINC000013818591 561732402 /nfs/dbraw/zinc/73/24/02/561732402.db2.gz ZLOBLTFULLQWKZ-DEOSSOPVSA-N 0 0 509.584 2.740 1 30 KFEFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cc(F)ccc3C)C[C@@H]2C(=O)NO)cc1 ZINC000013818593 561732397 /nfs/dbraw/zinc/73/23/97/561732397.db2.gz YPEMWYFQTIBRAB-HSZRJFAPSA-N 0 0 513.547 2.868 1 30 KFEFRN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cc(F)ccc3C)C[C@H]2C(=O)NO)cc1 ZINC000013818595 561732405 /nfs/dbraw/zinc/73/24/05/561732405.db2.gz YPEMWYFQTIBRAB-QHCPKHFHSA-N 0 0 513.547 2.868 1 30 KFEFRN CCOc1ccc(C(=O)N2C[C@@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)Cc3ccccc32)cc1 ZINC000013818600 561732393 /nfs/dbraw/zinc/73/23/93/561732393.db2.gz FMPSZEWYBZCYDN-DEOSSOPVSA-N 0 0 525.583 2.819 1 30 KFEFRN CCOc1ccc(C(=O)N2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)Cc3ccccc32)cc1 ZINC000013818602 561732415 /nfs/dbraw/zinc/73/24/15/561732415.db2.gz FMPSZEWYBZCYDN-XMMPIXPASA-N 0 0 525.583 2.819 1 30 KFEFRN CN1CCN(C(=O)CCCCC2=C(CCCCC(=O)N3CCN(C)CC3)C(=O)c3c(O)cccc3C2=O)CC1 ZINC000013861893 561734773 /nfs/dbraw/zinc/73/47/73/561734773.db2.gz YASVNLMLQYFCTQ-UHFFFAOYSA-N 0 0 538.689 2.737 1 30 KFEFRN COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2 ZINC000013864465 561735274 /nfs/dbraw/zinc/73/52/74/561735274.db2.gz RMSJNPCLDAFKIP-GOTSBHOMSA-N 0 0 508.596 2.746 1 30 KFEFRN COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccccc1)[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)C2 ZINC000013864466 561735236 /nfs/dbraw/zinc/73/52/36/561735236.db2.gz RMSJNPCLDAFKIP-XZOQPEGZSA-N 0 0 508.596 2.746 1 30 KFEFRN CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N+]2([O-])CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 ZINC000013896594 717110052 /nfs/dbraw/zinc/11/00/52/717110052.db2.gz IFVZXHLMGGKUOX-APYVQCPJSA-N 0 0 509.603 2.809 1 30 KFEFRN O=C(CNC(=O)OCc1ccccc1)N[C@@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO ZINC000014128463 561736936 /nfs/dbraw/zinc/73/69/36/561736936.db2.gz HFRVBHDSTQXYIU-QFIPXVFZSA-N 0 0 543.623 2.528 1 30 KFEFRN COc1ccc(C[C@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)C)C(C)C)cc1 ZINC000014191170 561737412 /nfs/dbraw/zinc/73/74/12/561737412.db2.gz BQBKGSQTDNCHIV-KHGZIGHDSA-N 0 0 539.673 2.844 1 30 KFEFRN COc1ccc(C[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)C)C(C)C)cc1 ZINC000014191172 561737420 /nfs/dbraw/zinc/73/74/20/561737420.db2.gz BQBKGSQTDNCHIV-WSHBGFIESA-N 0 0 539.673 2.844 1 30 KFEFRN CCCCS(=O)(=O)N[C@@H](CC#Cc1ccc2c(c1)c(=O)n(CCC1CC[NH2+]CC1)c(=O)n2Cc1ccccc1)C(=O)[O-] ZINC000014286135 561739130 /nfs/dbraw/zinc/73/91/30/561739130.db2.gz NIJRUVRMYLJYQU-MHZLTWQESA-N 0 0 594.734 2.516 1 30 KFEFRN CO[C@H]1C[C@H](C)C=C2C(=O)C(=CC(=O)C2N2CCC2)NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O ZINC000014286433 561739160 /nfs/dbraw/zinc/73/91/60/561739160.db2.gz UXXKEYRIOQRMLU-FOZRHDSQSA-N 0 0 587.714 2.692 1 30 KFEFRN COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000014806435 561739974 /nfs/dbraw/zinc/73/99/74/561739974.db2.gz MWMGBOYXKWUFNQ-QHCPKHFHSA-N 0 0 505.527 2.537 1 30 KFEFRN C[C@@H](C(=O)N(CCC#N)CC1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014949960 561745353 /nfs/dbraw/zinc/74/53/53/561745353.db2.gz NUUHVHOGYJZNGY-AOMKIAJQSA-N 0 0 503.024 2.913 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1 ZINC000014952294 561746268 /nfs/dbraw/zinc/74/62/68/561746268.db2.gz UTULHUYCFSMXCU-UHFFFAOYSA-N 0 0 514.615 2.795 1 30 KFEFRN C=C(Br)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000014952299 561746301 /nfs/dbraw/zinc/74/63/01/561746301.db2.gz SPEKKKWCEBGMGP-IBGZPJMESA-N 0 0 530.452 2.556 1 30 KFEFRN C=C(Br)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000014952304 561746228 /nfs/dbraw/zinc/74/62/28/561746228.db2.gz SPEKKKWCEBGMGP-LJQANCHMSA-N 0 0 530.452 2.556 1 30 KFEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000016052492 561754088 /nfs/dbraw/zinc/75/40/88/561754088.db2.gz BRIVIXLMMUIBJY-DEOSSOPVSA-N 0 0 563.684 2.787 1 30 in-vitro KFEFRN CC(=O)O[C@@H]1CO[C@H](n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017260897 561754483 /nfs/dbraw/zinc/75/44/83/561754483.db2.gz MGXBCCDROORAHJ-WQJYWUQFSA-N 0 0 510.528 2.534 1 30 KFEFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C#N)cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000026000124 561765254 /nfs/dbraw/zinc/76/52/54/561765254.db2.gz JZTJRTSOBOUJRK-UHFFFAOYSA-N 0 0 588.694 2.727 1 30 KFEFRN C=C(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](O)CC(C)C ZINC000026144951 561767018 /nfs/dbraw/zinc/76/70/18/561767018.db2.gz HVBNIBZGYAVXHI-NPHOHLEASA-N 0 0 604.789 2.946 1 30 KFEFRN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC(Br)(Br)Br ZINC000026167784 561769497 /nfs/dbraw/zinc/76/94/97/561769497.db2.gz QALDDFWBSATRTL-AVGNSLFASA-N 0 0 579.124 2.829 1 30 KFEFRN CC(C)(C)OC(=O)C(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1 ZINC000026170943 561769897 /nfs/dbraw/zinc/76/98/97/561769897.db2.gz UFSNZTAMGVMYIX-YWNVXTCZSA-N 0 0 652.745 2.714 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)c2ccccc2)C(=O)NO)cc1 ZINC000026175123 561770713 /nfs/dbraw/zinc/77/07/13/561770713.db2.gz DQDADFDSBHVWPP-HSZRJFAPSA-N 0 0 555.609 2.699 1 30 KFEFRN COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2cccc3ccccc32)C(=O)NO)cc1 ZINC000026175127 561770734 /nfs/dbraw/zinc/77/07/34/561770734.db2.gz XOSQEUWERVACEX-UZUQRXQVSA-N 0 0 514.604 2.841 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2ccccc2)C(=O)NO)cc1 ZINC000026176552 561770965 /nfs/dbraw/zinc/77/09/65/561770965.db2.gz XRJNDKYPVPBXFS-XMMPIXPASA-N 0 0 584.651 2.768 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2ccccc2-n2cccc2)C(=O)NO)cc1 ZINC000026182260 561771968 /nfs/dbraw/zinc/77/19/68/561771968.db2.gz MSVYOHJBZPCAPG-RUZDIDTESA-N 0 0 592.630 2.710 1 30 KFEFRN C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)c2cccs2)cc1)C(=O)NO)c1ccccc1 ZINC000026182496 561771991 /nfs/dbraw/zinc/77/19/91/561771991.db2.gz KPCUJIYEDCNZNQ-DYESRHJHSA-N 0 0 580.710 2.574 1 30 KFEFRN CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000026183497 561772170 /nfs/dbraw/zinc/77/21/70/561772170.db2.gz RSBRCAAERNSFPY-AYPLTYEISA-N 0 0 507.722 2.523 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCC(C)C)C(=O)NO)cc1 ZINC000026184975 561772408 /nfs/dbraw/zinc/77/24/08/561772408.db2.gz PJGYWLQDFBQRBK-OAQYLSRUSA-N 0 0 551.618 2.651 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)CCc2nc3ccccc3[nH]2)C(=O)NO)cc1 ZINC000026185337 561772522 /nfs/dbraw/zinc/77/25/22/561772522.db2.gz LGQDWTDDKYTDOP-XMMPIXPASA-N 0 0 609.661 2.504 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCCc2ccccc2)C(=O)NO)cc1 ZINC000026186698 561772786 /nfs/dbraw/zinc/77/27/86/561772786.db2.gz HKUSJXROEBOZMN-RUZDIDTESA-N 0 0 598.678 2.811 1 30 KFEFRN C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(c2cccc3ccccc32)CC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026189836 561773414 /nfs/dbraw/zinc/77/34/14/561773414.db2.gz SHISCDWBOWEBFO-GBYZZCKUSA-N 0 0 672.889 2.984 1 30 KFEFRN CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)[O-])N(C/C=C/[C@@H]([NH3+])CS)C2)cc1 ZINC000026189920 561773434 /nfs/dbraw/zinc/77/34/34/561773434.db2.gz LGUQFZZRDNTAAI-UZZQCTRBSA-N 0 0 509.738 2.987 1 30 KFEFRN CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3ccccc32)CN1C/C=C/[C@H]([NH3+])CS)C(=O)[O-] ZINC000026248864 561773738 /nfs/dbraw/zinc/77/37/38/561773738.db2.gz ZPEYKBWNEFULMN-QURMPDDOSA-N 0 0 503.690 2.797 1 30 KFEFRN COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)N[C@H](C)c2cccc3ccccc32)C(=O)NO)cc1 ZINC000026251442 561774229 /nfs/dbraw/zinc/77/42/29/561774229.db2.gz XOSQEUWERVACEX-HXOBKFHXSA-N 0 0 514.604 2.841 1 30 KFEFRN CCOc1ccc(NC(=O)NC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000026252407 561774340 /nfs/dbraw/zinc/77/43/40/561774340.db2.gz UVQSMXDFHINCNW-HSZRJFAPSA-N 0 0 586.623 2.709 1 30 KFEFRN CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000026256340 561774812 /nfs/dbraw/zinc/77/48/12/561774812.db2.gz KWUCTFUKLSMZME-UZKGOIHCSA-N 0 0 521.627 2.663 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCN1CCOCC1 ZINC000026293927 561781023 /nfs/dbraw/zinc/78/10/23/561781023.db2.gz CVRRBTAXFZBMPH-KAYWLYCHSA-N 0 0 538.689 2.777 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000026295653 561781514 /nfs/dbraw/zinc/78/15/14/561781514.db2.gz UKNOMEZXDWRZAF-IUGKGNRASA-N 0 0 506.603 2.528 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000026295657 561781538 /nfs/dbraw/zinc/78/15/38/561781538.db2.gz UKNOMEZXDWRZAF-OCBMDVHSSA-N 0 0 506.603 2.528 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026295966 561781463 /nfs/dbraw/zinc/78/14/63/561781463.db2.gz UKNOMEZXDWRZAF-WALYIZILSA-N 0 0 506.603 2.528 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000026295973 561781481 /nfs/dbraw/zinc/78/14/81/561781481.db2.gz UKNOMEZXDWRZAF-NNPHLICASA-N 0 0 506.603 2.528 1 30 KFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)OCc1ccccc1 ZINC000026376537 561782153 /nfs/dbraw/zinc/78/21/53/561782153.db2.gz FFEXFXFAIZBMGO-BWKNWUBXSA-N 0 0 551.644 2.796 1 30 KFEFRN O=C(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO)NCCC(=O)N1CCOCC1 ZINC000026386398 561784551 /nfs/dbraw/zinc/78/45/51/561784551.db2.gz NGMNLVMLTVTIKU-VPUSJEBWSA-N 0 0 650.217 2.501 1 30 KFEFRN Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000026386721 561784555 /nfs/dbraw/zinc/78/45/55/561784555.db2.gz RJDSAKRTODCGAU-DGPALRBDSA-N 0 0 671.861 2.797 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)Nc3cccc(OC)c3)CC2)C(=O)NO)cc1 ZINC000026399699 561787955 /nfs/dbraw/zinc/78/79/55/561787955.db2.gz ITUNKBBDWXXSDR-HHHXNRCGSA-N 0 0 683.740 2.654 1 30 KFEFRN CSCC[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)C)C(=O)[O-] ZINC000026400090 561788032 /nfs/dbraw/zinc/78/80/32/561788032.db2.gz IRNPHNMECKHFCH-QFUCXCTJSA-N 0 0 506.694 2.586 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(Cc3ccccc3)CC2)C(=O)NO)cc1 ZINC000026400309 561788097 /nfs/dbraw/zinc/78/80/97/561788097.db2.gz CVIQGUPMBGPAGG-HHHXNRCGSA-N 0 0 624.716 2.613 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccccc2)C(=O)NO)cc1 ZINC000026402503 561788823 /nfs/dbraw/zinc/78/88/23/561788823.db2.gz KCYVYEKUJBZSIA-HSZRJFAPSA-N 0 0 555.609 2.585 1 30 KFEFRN COC(=O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO ZINC000026403722 561789226 /nfs/dbraw/zinc/78/92/26/561789226.db2.gz ZAYGCPGBYLINSH-VWNXMTODSA-N 0 0 595.137 2.815 1 30 KFEFRN COc1ccc(NC(=O)N2CCN(C(=O)CC[C@H](C(=O)NO)N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000026404617 561789678 /nfs/dbraw/zinc/78/96/78/561789678.db2.gz OFZVYCJFRAOYDT-HHHXNRCGSA-N 0 0 683.740 2.654 1 30 KFEFRN CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)cc1 ZINC000026470175 561790271 /nfs/dbraw/zinc/79/02/71/561790271.db2.gz DDHYHOSBNZTEDO-UHFFFAOYSA-N 0 0 575.728 2.890 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCC2CCCCC2)C(=O)NO)cc1 ZINC000026470257 561790397 /nfs/dbraw/zinc/79/03/97/561790397.db2.gz HDIGUYYGQSTEGC-HSZRJFAPSA-N 0 0 561.657 2.966 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCC#N)Cc2cccnc2)C(=O)NO)cc1 ZINC000026470301 561790404 /nfs/dbraw/zinc/79/04/04/561790404.db2.gz RSRSXGDEUHJYRK-RUZDIDTESA-N 0 0 609.661 2.606 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)C(=O)NO)cc1 ZINC000026470310 561790417 /nfs/dbraw/zinc/79/04/17/561790417.db2.gz JTSDUGZWIVLHQO-AREMUKBSSA-N 0 0 610.689 2.618 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)cc1 ZINC000026472369 561790709 /nfs/dbraw/zinc/79/07/09/561790709.db2.gz QXRPAVFLMONUIM-HHHXNRCGSA-N 0 0 668.725 2.750 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC(C)(C)C(=O)NO)cccc2C(=O)NO)cc1 ZINC000026472700 561790685 /nfs/dbraw/zinc/79/06/85/561790685.db2.gz CXRZYJPQMZBWAW-UHFFFAOYSA-N 0 0 529.571 2.873 1 30 KFEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O)C3(C)C ZINC000026476867 561791189 /nfs/dbraw/zinc/79/11/89/561791189.db2.gz CWMUWKWZNUFEDY-LCFONYPQSA-N 0 0 534.602 2.602 1 30 biogenic,in-vitro KFEFRN C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)CC=C(C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000026479343 561791577 /nfs/dbraw/zinc/79/15/77/561791577.db2.gz DHHVTLZJOAQUPG-HZGNIPQVSA-N 0 0 592.638 2.742 1 30 KFEFRN O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1 ZINC000026500328 561795349 /nfs/dbraw/zinc/79/53/49/561795349.db2.gz SMSMIDCUEPZQLZ-RPBOFIJWSA-N 0 0 516.554 2.944 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026500958 561795486 /nfs/dbraw/zinc/79/54/86/561795486.db2.gz ANJWUVVNHSIYSG-UWCPCEDSSA-N 0 0 599.685 2.884 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026500961 561795426 /nfs/dbraw/zinc/79/54/26/561795426.db2.gz ANJWUVVNHSIYSG-DNQHQPOYSA-N 0 0 599.685 2.884 1 30 KFEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO ZINC000026501012 561795457 /nfs/dbraw/zinc/79/54/57/561795457.db2.gz LXFUKPABMAUHPN-DCPHZVHLSA-N 0 0 575.471 2.603 1 30 KFEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO ZINC000026501267 561795578 /nfs/dbraw/zinc/79/55/78/561795578.db2.gz JLIGEJJOUUBVBO-NUTKFTJISA-N 0 0 670.402 2.883 1 30 KFEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)c(Br)c1)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO ZINC000026501270 561795584 /nfs/dbraw/zinc/79/55/84/561795584.db2.gz KSGNYIAWXWCYQK-GKCIPKSASA-N 0 0 664.373 2.821 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026501273 561795565 /nfs/dbraw/zinc/79/55/65/561795565.db2.gz OBZCLKZMHUBZHG-GFRNBQLOSA-N 0 0 547.678 2.548 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026501276 561795593 /nfs/dbraw/zinc/79/55/93/561795593.db2.gz OBZCLKZMHUBZHG-MNAPGUCWSA-N 0 0 547.678 2.548 1 30 KFEFRN O=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2c1OCCO2 ZINC000026503360 561795994 /nfs/dbraw/zinc/79/59/94/561795994.db2.gz NBKLHSQMSJZFJF-UHFFFAOYSA-N 0 0 502.467 2.828 1 30 KFEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cc(C)c(Cl)cc1C)C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)NO ZINC000026503581 561796113 /nfs/dbraw/zinc/79/61/13/561796113.db2.gz YBRUBPUMEJAXQM-LVWPNOBMSA-N 0 0 569.080 2.566 1 30 KFEFRN CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(Br)c(Br)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026507836 561796812 /nfs/dbraw/zinc/79/68/12/561796812.db2.gz OOWWPIGVXWIYHL-UHNFBRDESA-N 0 0 598.339 2.594 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026507990 561797007 /nfs/dbraw/zinc/79/70/07/561797007.db2.gz FUSXMBHVTNKZLD-ZFILCQGISA-N 0 0 611.721 2.719 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026507993 561796894 /nfs/dbraw/zinc/79/68/94/561796894.db2.gz FUSXMBHVTNKZLD-CHQQOIJLSA-N 0 0 611.721 2.719 1 30 KFEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1Br)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026568263 561797536 /nfs/dbraw/zinc/79/75/36/561797536.db2.gz QQGLWJZGBBZMRF-CSMYWGQOSA-N 0 0 513.414 2.779 1 30 KFEFRN C=CCN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)CC)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026569111 561797639 /nfs/dbraw/zinc/79/76/39/561797639.db2.gz OVRCGGBXUAAZLK-WVADOKLZSA-N 0 0 588.746 2.982 1 30 KFEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026569240 561797673 /nfs/dbraw/zinc/79/76/73/561797673.db2.gz YHXYBKTUMVXYMZ-QWRKXWFKSA-N 0 0 604.368 2.656 1 30 KFEFRN CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026569244 561797756 /nfs/dbraw/zinc/79/77/56/561797756.db2.gz YHXYBKTUMVXYMZ-KDDOJWQBSA-N 0 0 604.368 2.656 1 30 KFEFRN C=CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)CC ZINC000026571079 561798136 /nfs/dbraw/zinc/79/81/36/561798136.db2.gz GHRNBCJPWOFNDJ-GHFDXJRASA-N 0 0 673.852 2.875 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026571154 561798156 /nfs/dbraw/zinc/79/81/56/561798156.db2.gz GPSYUIZFJKLCBG-HVVFZDMJSA-N 0 0 581.695 2.744 1 30 KFEFRN CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026571158 561798204 /nfs/dbraw/zinc/79/82/04/561798204.db2.gz GPSYUIZFJKLCBG-RYCFVGSHSA-N 0 0 581.695 2.744 1 30 KFEFRN CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCCN1CCOCC1 ZINC000026574049 561798740 /nfs/dbraw/zinc/79/87/40/561798740.db2.gz REPZHAUIJREHGP-HYBUGGRVSA-N 0 0 555.116 2.770 1 30 KFEFRN CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000026576840 561800683 /nfs/dbraw/zinc/80/06/83/561800683.db2.gz HXQYFGDVXCVBKX-CJFMBICVSA-N 0 0 611.161 2.938 1 30 KFEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](O)C1SCCCS1 ZINC000026577671 561802125 /nfs/dbraw/zinc/80/21/25/561802125.db2.gz ZKQFFTQZNAYNHR-IIZANFQQSA-N 0 0 713.001 2.589 1 30 KFEFRN Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](C(=O)N[C@H](C=O)Cc3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000026577704 561802262 /nfs/dbraw/zinc/80/22/62/561802262.db2.gz DANHIBLAWXRAPF-NLJOTIRTSA-N 0 0 570.689 2.767 1 30 KFEFRN CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)S(C)(=O)=O ZINC000026577962 561802436 /nfs/dbraw/zinc/80/24/36/561802436.db2.gz XXZJYYTVAOZFQR-ZCAIMPEWSA-N 0 0 627.851 2.615 1 30 KFEFRN CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C ZINC000026577963 561802668 /nfs/dbraw/zinc/80/26/68/561802668.db2.gz GBYCHLWJCGXUHJ-KCKIENPLSA-N 0 0 587.721 2.890 1 30 KFEFRN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(CCS)C(=O)OC(C)(C)C ZINC000026578621 561803534 /nfs/dbraw/zinc/80/35/34/561803534.db2.gz FDWRMUBMGJGPGF-PMACEKPBSA-N 0 0 539.720 2.518 1 30 KFEFRN COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N3)c2c1 ZINC000026579163 561804209 /nfs/dbraw/zinc/80/42/09/561804209.db2.gz FOALBBRKACTORB-PWWKTKHKSA-N 0 0 573.691 2.794 1 30 KFEFRN COc1ccc2c(CCNC(=O)[C@@H]3CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N3)c[nH]c2c1 ZINC000026579164 561804203 /nfs/dbraw/zinc/80/42/03/561804203.db2.gz SXHNNNHHGZCZEA-VXNXHJTFSA-N 0 0 573.691 2.794 1 30 KFEFRN CCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](COC(C)(C)C)C(=O)NC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026579179 561804236 /nfs/dbraw/zinc/80/42/36/561804236.db2.gz JRLZSJKSMGHMSE-WSOYEBOPSA-N 0 0 576.735 2.641 1 30 KFEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000026579780 561805253 /nfs/dbraw/zinc/80/52/53/561805253.db2.gz AKDRXYMVQGBMAX-FJIJXJHWSA-N 0 0 561.655 2.925 1 30 KFEFRN CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026579872 561805185 /nfs/dbraw/zinc/80/51/85/561805185.db2.gz SXBZTLRVZAYLRM-PVHODMMVSA-N 0 0 602.754 2.601 1 30 KFEFRN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC ZINC000026579885 561805224 /nfs/dbraw/zinc/80/52/24/561805224.db2.gz BDYFZQDNIIZQQW-JSRHHAARSA-N 0 0 711.873 2.647 1 30 KFEFRN Cc1csc(NC(=O)[C@@H]2CCCCN(C)C(=O)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)n1 ZINC000026637236 561805908 /nfs/dbraw/zinc/80/59/08/561805908.db2.gz ISFWMMQVBDSTJV-KSZLIROESA-N 0 0 511.645 2.691 1 30 KFEFRN CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCCn2ccnc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026641319 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CC(C)[C@@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)[C@@H](C(=O)[O-])C1 ZINC000028756118 561956078 /nfs/dbraw/zinc/95/60/78/561956078.db2.gz BBZTWYQGLNKTPI-NPFVIJTESA-N 0 0 552.097 2.542 1 30 KFEFRN CC(C)[C@@H]1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)[C@@H](C(=O)[O-])C1 ZINC000028756122 561956064 /nfs/dbraw/zinc/95/60/64/561956064.db2.gz BBZTWYQGLNKTPI-URZJWIJPSA-N 0 0 552.097 2.542 1 30 KFEFRN CCCCN(CCCC)C(O)(O)COCCOCC(O)(O)C#CCCCCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1 ZINC000028769897 561961034 /nfs/dbraw/zinc/96/10/34/561961034.db2.gz JSEPNTNGFJTMHE-KAYWLYCHSA-N 0 0 571.752 2.886 1 30 KFEFRN CCCCN(CCCC)C(O)(O)COCCOCC(O)(O)C#CCCCCCCC[C@@H]1C[C@H](CC(C)=O)C(=O)O1 ZINC000028769899 561961029 /nfs/dbraw/zinc/96/10/29/561961029.db2.gz JSEPNTNGFJTMHE-RRPNLBNLSA-N 0 0 571.752 2.886 1 30 KFEFRN Cn1cncc1CN1C[C@@H](N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814929 561961878 /nfs/dbraw/zinc/96/18/78/561961878.db2.gz MUXVVAFUNWNRQJ-QFIPXVFZSA-N 0 0 551.673 2.834 1 30 KFEFRN Cn1cncc1CN1C[C@H](N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814931 561961885 /nfs/dbraw/zinc/96/18/85/561961885.db2.gz MUXVVAFUNWNRQJ-JOCHJYFZSA-N 0 0 551.673 2.834 1 30 KFEFRN COC(=O)N(C)CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814993 561961861 /nfs/dbraw/zinc/96/18/61/561961861.db2.gz DQDLKAPZYIPVIC-QHCPKHFHSA-N 0 0 551.673 2.787 1 30 KFEFRN COC(=O)N(C)CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814995 561961830 /nfs/dbraw/zinc/96/18/30/561961830.db2.gz DQDLKAPZYIPVIC-HSZRJFAPSA-N 0 0 551.673 2.787 1 30 KFEFRN Cn1cncc1CN1C[C@@H](N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815013 561961911 /nfs/dbraw/zinc/96/19/11/561961911.db2.gz SJOPIYABUQAMST-QHCPKHFHSA-N 0 0 501.616 2.811 1 30 KFEFRN Cn1cncc1CN1C[C@H](N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815015 561961965 /nfs/dbraw/zinc/96/19/65/561961965.db2.gz SJOPIYABUQAMST-HSZRJFAPSA-N 0 0 501.616 2.811 1 30 KFEFRN Cc1oncc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815029 561961973 /nfs/dbraw/zinc/96/19/73/561961973.db2.gz YSOVCAXWGVZOMC-QFIPXVFZSA-N 0 0 503.588 2.806 1 30 KFEFRN Cc1oncc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815031 561961921 /nfs/dbraw/zinc/96/19/21/561961921.db2.gz YSOVCAXWGVZOMC-JOCHJYFZSA-N 0 0 503.588 2.806 1 30 KFEFRN COC(=O)c1cccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)n1 ZINC000028815055 561961958 /nfs/dbraw/zinc/96/19/58/561961958.db2.gz XELKERCZHCXSCM-QHCPKHFHSA-N 0 0 557.636 2.691 1 30 KFEFRN COC(=O)c1cccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)n1 ZINC000028815057 561961940 /nfs/dbraw/zinc/96/19/40/561961940.db2.gz XELKERCZHCXSCM-HSZRJFAPSA-N 0 0 557.636 2.691 1 30 KFEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815065 561961925 /nfs/dbraw/zinc/96/19/25/561961925.db2.gz KAKYJCAWJZEUHM-DEOSSOPVSA-N 0 0 576.704 2.913 1 30 KFEFRN Cn1cncc1CN1C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815067 561962000 /nfs/dbraw/zinc/96/20/00/561962000.db2.gz KAKYJCAWJZEUHM-XMMPIXPASA-N 0 0 576.704 2.913 1 30 KFEFRN Cn1cncc1CN1C[C@@H](N(CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815148 561962104 /nfs/dbraw/zinc/96/21/04/561962104.db2.gz MIBWNZATWMEONW-QHCPKHFHSA-N 0 0 581.658 2.605 1 30 KFEFRN Cn1cncc1CN1C[C@H](N(CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815150 561962151 /nfs/dbraw/zinc/96/21/51/561962151.db2.gz MIBWNZATWMEONW-HSZRJFAPSA-N 0 0 581.658 2.605 1 30 KFEFRN CCOC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815252 561962197 /nfs/dbraw/zinc/96/21/97/561962197.db2.gz HTRXTXDQSKTESA-DEOSSOPVSA-N 0 0 580.715 2.516 1 30 KFEFRN CCOC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815254 561962213 /nfs/dbraw/zinc/96/22/13/561962213.db2.gz HTRXTXDQSKTESA-XMMPIXPASA-N 0 0 580.715 2.516 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815270 561962246 /nfs/dbraw/zinc/96/22/46/561962246.db2.gz KYHYSWIANGUAFH-QHCPKHFHSA-N 0 0 519.606 2.987 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(F)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815272 561962281 /nfs/dbraw/zinc/96/22/81/561962281.db2.gz KYHYSWIANGUAFH-HSZRJFAPSA-N 0 0 519.606 2.987 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815274 561962224 /nfs/dbraw/zinc/96/22/24/561962224.db2.gz NUQPDKOPXNVSME-QFIPXVFZSA-N 0 0 519.606 2.987 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815276 561962186 /nfs/dbraw/zinc/96/21/86/561962186.db2.gz NUQPDKOPXNVSME-JOCHJYFZSA-N 0 0 519.606 2.987 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815294 561962398 /nfs/dbraw/zinc/96/23/98/561962398.db2.gz CAHUBRCHANOUCV-DEOSSOPVSA-N 0 0 515.643 2.890 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815296 561962381 /nfs/dbraw/zinc/96/23/81/561962381.db2.gz CAHUBRCHANOUCV-XMMPIXPASA-N 0 0 515.643 2.890 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCc2cccs2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815306 561962402 /nfs/dbraw/zinc/96/24/02/561962402.db2.gz HFODSBXWNXLELG-NRFANRHFSA-N 0 0 521.672 2.952 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCc2cccs2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815308 561962373 /nfs/dbraw/zinc/96/23/73/561962373.db2.gz HFODSBXWNXLELG-OAQYLSRUSA-N 0 0 521.672 2.952 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCc2ccsc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815310 561962365 /nfs/dbraw/zinc/96/23/65/561962365.db2.gz RAMVOZCYBVBQLO-QFIPXVFZSA-N 0 0 521.672 2.952 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCc2ccsc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815312 561962369 /nfs/dbraw/zinc/96/23/69/561962369.db2.gz RAMVOZCYBVBQLO-JOCHJYFZSA-N 0 0 521.672 2.952 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2Cl)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815318 561962400 /nfs/dbraw/zinc/96/24/00/561962400.db2.gz NQUNRMARKZBTRS-QFIPXVFZSA-N 0 0 614.153 2.905 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2Cl)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815320 561962417 /nfs/dbraw/zinc/96/24/17/561962417.db2.gz NQUNRMARKZBTRS-JOCHJYFZSA-N 0 0 614.153 2.905 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815325 561962383 /nfs/dbraw/zinc/96/23/83/561962383.db2.gz BLCYASSTUFIEFY-DEOSSOPVSA-N 0 0 526.626 2.719 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815327 561962387 /nfs/dbraw/zinc/96/23/87/561962387.db2.gz BLCYASSTUFIEFY-XMMPIXPASA-N 0 0 526.626 2.719 1 30 KFEFRN COC(=O)c1ccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815330 561962396 /nfs/dbraw/zinc/96/23/96/561962396.db2.gz MPGIUHMABJSJDS-DEOSSOPVSA-N 0 0 559.652 2.634 1 30 KFEFRN COC(=O)c1ccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815332 561962371 /nfs/dbraw/zinc/96/23/71/561962371.db2.gz MPGIUHMABJSJDS-XMMPIXPASA-N 0 0 559.652 2.634 1 30 KFEFRN CCS(=O)(=O)c1ccc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815363 561962574 /nfs/dbraw/zinc/96/25/74/561962574.db2.gz VLWKAQGHYMGXGE-DEOSSOPVSA-N 0 0 593.735 2.641 1 30 KFEFRN CCS(=O)(=O)c1ccc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)cc1 ZINC000028815365 561962579 /nfs/dbraw/zinc/96/25/79/561962579.db2.gz VLWKAQGHYMGXGE-XMMPIXPASA-N 0 0 593.735 2.641 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2cccc3nsnc32)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815395 561962551 /nfs/dbraw/zinc/96/25/51/561962551.db2.gz PLTVFXMJDJNQHA-NRFANRHFSA-N 0 0 559.681 2.852 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(Cc2cccc3nsnc32)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815397 561962488 /nfs/dbraw/zinc/96/24/88/561962488.db2.gz PLTVFXMJDJNQHA-OAQYLSRUSA-N 0 0 559.681 2.852 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815411 561962513 /nfs/dbraw/zinc/96/25/13/561962513.db2.gz QKINNXBHRQZIND-DEOSSOPVSA-N 0 0 612.716 2.724 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCCCN2C(=O)c3ccccc3C2=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815413 561962518 /nfs/dbraw/zinc/96/25/18/561962518.db2.gz QKINNXBHRQZIND-XMMPIXPASA-N 0 0 612.716 2.724 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCCCON2C(=O)c3ccccc3C2=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815415 561962604 /nfs/dbraw/zinc/96/26/04/561962604.db2.gz OJMNSNHMAFAOFJ-DEOSSOPVSA-N 0 0 628.715 2.655 1 30 KFEFRN Cn1cnc(S(=O)(=O)N(CCCCON2C(=O)c3ccccc3C2=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815417 561962522 /nfs/dbraw/zinc/96/25/22/561962522.db2.gz OJMNSNHMAFAOFJ-XMMPIXPASA-N 0 0 628.715 2.655 1 30 KFEFRN CC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815448 561962702 /nfs/dbraw/zinc/96/27/02/561962702.db2.gz BBWLVKQTRNHDFL-VWLOTQADSA-N 0 0 547.685 2.567 1 30 KFEFRN CC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815450 561962698 /nfs/dbraw/zinc/96/26/98/561962698.db2.gz BBWLVKQTRNHDFL-RUZDIDTESA-N 0 0 547.685 2.567 1 30 KFEFRN CCC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815452 561962650 /nfs/dbraw/zinc/96/26/50/561962650.db2.gz UPFFGPDGKQDRRF-VWLOTQADSA-N 0 0 561.712 2.958 1 30 KFEFRN CCC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815454 561962675 /nfs/dbraw/zinc/96/26/75/561962675.db2.gz UPFFGPDGKQDRRF-RUZDIDTESA-N 0 0 561.712 2.958 1 30 KFEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)C3CC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815474 561962667 /nfs/dbraw/zinc/96/26/67/561962667.db2.gz DKUVCIRHHBDCMI-SANMLTNESA-N 0 0 573.723 2.958 1 30 KFEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)C3CC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815476 561962679 /nfs/dbraw/zinc/96/26/79/561962679.db2.gz DKUVCIRHHBDCMI-AREMUKBSSA-N 0 0 573.723 2.958 1 30 KFEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815520 561962857 /nfs/dbraw/zinc/96/28/57/561962857.db2.gz BRIVIXLMMUIBJY-XMMPIXPASA-N 0 0 563.684 2.787 1 30 KFEFRN CCNC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815562 561962845 /nfs/dbraw/zinc/96/28/45/561962845.db2.gz FHMZYMRSEITQTO-VWLOTQADSA-N 0 0 576.727 2.750 1 30 KFEFRN CCNC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815564 561962865 /nfs/dbraw/zinc/96/28/65/561962865.db2.gz FHMZYMRSEITQTO-RUZDIDTESA-N 0 0 576.727 2.750 1 30 KFEFRN CN(C)C(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815572 561962847 /nfs/dbraw/zinc/96/28/47/561962847.db2.gz BJRVIVQYGUKETA-VWLOTQADSA-N 0 0 576.727 2.703 1 30 investigational KFEFRN CN(C)C(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815574 561962959 /nfs/dbraw/zinc/96/29/59/561962959.db2.gz BJRVIVQYGUKETA-RUZDIDTESA-N 0 0 576.727 2.703 1 30 investigational KFEFRN CC(C)S(=O)(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815614 561962905 /nfs/dbraw/zinc/96/29/05/561962905.db2.gz AKYYINNFUNROSA-SANMLTNESA-N 0 0 611.794 2.759 1 30 KFEFRN CC(C)S(=O)(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815616 561962923 /nfs/dbraw/zinc/96/29/23/561962923.db2.gz AKYYINNFUNROSA-AREMUKBSSA-N 0 0 611.794 2.759 1 30 KFEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccnc2)CC1 ZINC000028815637 561962951 /nfs/dbraw/zinc/96/29/51/561962951.db2.gz XWSRTTLREXBOAU-DEOSSOPVSA-N 0 0 563.684 2.787 1 30 KFEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccnc2)CC1 ZINC000028815639 561962963 /nfs/dbraw/zinc/96/29/63/561962963.db2.gz XWSRTTLREXBOAU-XMMPIXPASA-N 0 0 563.684 2.787 1 30 KFEFRN CCCS(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815744 561963206 /nfs/dbraw/zinc/96/32/06/561963206.db2.gz GYPLIEQQQNWRLU-QHCPKHFHSA-N 0 0 528.679 2.743 1 30 KFEFRN CCCS(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815746 561963210 /nfs/dbraw/zinc/96/32/10/561963210.db2.gz GYPLIEQQQNWRLU-HSZRJFAPSA-N 0 0 528.679 2.743 1 30 KFEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nonc32)CC1 ZINC000028815769 561963349 /nfs/dbraw/zinc/96/33/49/561963349.db2.gz OPPQCLNBGNJDLS-QHCPKHFHSA-N 0 0 604.693 2.929 1 30 KFEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nonc32)CC1 ZINC000028815770 561963359 /nfs/dbraw/zinc/96/33/59/561963359.db2.gz OPPQCLNBGNJDLS-HSZRJFAPSA-N 0 0 604.693 2.929 1 30 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C=CC[C@H]1C[C@]2(O)C[C@H](C(C)(C)O)OC2=C(CC2=C3O[C@@H](C(C)(C)O)C[C@@]3(O)C[C@H](CC=C)C2=O)C1=O ZINC000071294860 562717047 /nfs/dbraw/zinc/71/70/47/562717047.db2.gz UPWQUNLKHQUUMH-ZKFBBMPRSA-N 0 0 516.631 2.797 1 30 KFEFRN C=CCOCc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000071295438 562717250 /nfs/dbraw/zinc/71/72/50/562717250.db2.gz RWGWXKKFPBIKSP-MWFZDGHISA-N 0 0 507.992 2.865 1 30 KFEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(cc5ccc(-c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12 ZINC000071295705 562717325 /nfs/dbraw/zinc/71/73/25/562717325.db2.gz MEBMFMUEINTSNB-YSZMQTSISA-N 0 0 540.572 2.941 1 30 KFEFRN C=CCC1=C[C@]2(O)C[C@H](C(C)(C)O)OC2=C(CC2=C3O[C@@H](C(C)(C)O)C[C@@]3(O)C=C(CC=C)C2=O)C1=O ZINC000071295711 562717289 /nfs/dbraw/zinc/71/72/89/562717289.db2.gz AVMQANMZZMKFSS-SKZNYKRCSA-N 0 0 512.599 2.637 1 30 KFEFRN Cc1ccc(C(=O)Nc2ccc(CN3CC[NH+](CC(=O)[O-])CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C ZINC000071295826 562717343 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562721654 /nfs/dbraw/zinc/72/16/54/562721654.db2.gz VMWGPLRCSWOQJR-UHFFFAOYSA-N 0 0 557.591 2.944 1 30 KFEFRN COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(C#N)cc3)CC2)c(OC)c1OC ZINC000072116361 562723085 /nfs/dbraw/zinc/72/30/85/562723085.db2.gz GGLQQIXKZWYXBH-UHFFFAOYSA-N 0 0 615.691 2.656 1 30 KFEFRN COc1ccc(CN2CCN(CCCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000072118607 562723568 /nfs/dbraw/zinc/72/35/68/562723568.db2.gz ABJNTKBHLNZIAO-UHFFFAOYSA-N 0 0 649.705 2.873 1 30 KFEFRN C=C1C(=O)C2=C(C(=O)C1OC)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)C(=C)C4=O)[C@H](COC(=O)c4cccc5ccccc54)N3C(=O)[C@H](C2)N1C ZINC000072122178 562724462 /nfs/dbraw/zinc/72/44/62/562724462.db2.gz SEJNTPGQVZVROS-MGDCHWCSSA-N 0 0 636.657 2.790 1 30 KFEFRN CC(C)(C)OC(=O)N1CCC(C(=O)N2CC3(C[C@H]2C(=O)NCCCCCC(=O)NO)SCCS3)CC1 ZINC000072123559 562724715 /nfs/dbraw/zinc/72/47/15/562724715.db2.gz RQWCXMXKNPSRPO-SFHVURJKSA-N 0 0 544.740 2.593 1 30 KFEFRN 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/nfs/dbraw/zinc/75/04/45/562750445.db2.gz ARUGEKCXYMZJHD-OPBKRJIVSA-N 0 0 555.563 2.562 1 30 KFEFRN COc1cccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2C[NH3+])c1OC ZINC000084727997 562751389 /nfs/dbraw/zinc/75/13/89/562751389.db2.gz JTTRZDRRABHFFS-PRTAWZAISA-N 0 0 525.537 2.554 1 30 KFEFRN COc1cccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@H]2C[NH3+])c1OC ZINC000084728000 562751423 /nfs/dbraw/zinc/75/14/23/562751423.db2.gz JTTRZDRRABHFFS-VAXTVUGKSA-N 0 0 525.537 2.554 1 30 KFEFRN CC[C@@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C ZINC000084730628 562751669 /nfs/dbraw/zinc/75/16/69/562751669.db2.gz GGAHWMQNGYKGTF-LZJICFEDSA-N 0 0 504.664 2.920 1 30 KFEFRN CC[C@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C ZINC000084730631 562751642 /nfs/dbraw/zinc/75/16/42/562751642.db2.gz GGAHWMQNGYKGTF-TZYAEJFRSA-N 0 0 504.664 2.920 1 30 KFEFRN CC[C@@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C ZINC000084730635 562751663 /nfs/dbraw/zinc/75/16/63/562751663.db2.gz GGAHWMQNGYKGTF-ZQRURYEPSA-N 0 0 504.664 2.920 1 30 KFEFRN CC[C@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C ZINC000084730638 562751641 /nfs/dbraw/zinc/75/16/41/562751641.db2.gz GGAHWMQNGYKGTF-BOEGCMETSA-N 0 0 504.664 2.920 1 30 KFEFRN CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C(SCC(=O)OCC)=C(SCC(=O)OCC)C1=O ZINC000084731017 562751653 /nfs/dbraw/zinc/75/16/53/562751653.db2.gz BAHSNOHDORWCOX-UHFFFAOYSA-N 0 0 580.724 2.747 1 30 KFEFRN Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(CC#CCO)c2=O ZINC000084732559 562751827 /nfs/dbraw/zinc/75/18/27/562751827.db2.gz ANZYTOJJWDWJOR-UHFFFAOYSA-N 0 0 554.010 2.892 1 30 KFEFRN CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C ZINC000084739794 562752026 /nfs/dbraw/zinc/75/20/26/562752026.db2.gz HJVDUXDOWYFHPW-VDDNSLTKSA-N 0 0 536.706 2.623 1 30 KFEFRN C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(COCn3cc(C)c(=O)[nH]c3=O)nn2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000084739937 562751996 /nfs/dbraw/zinc/75/19/96/562751996.db2.gz AEYPDBRIQOFNNN-SGTTXKKJSA-N 0 0 597.713 2.517 1 30 KFEFRN CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000084740212 562752043 /nfs/dbraw/zinc/75/20/43/562752043.db2.gz HZCBCWUIZCCMEB-HUSZLGJPSA-N 0 0 536.706 2.767 1 30 KFEFRN Cn1cncc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(CC#CCN1CCOCC1)c2=O ZINC000084740437 562752082 /nfs/dbraw/zinc/75/20/82/562752082.db2.gz BEEVHARGKCUHHP-UHFFFAOYSA-N 0 0 599.095 2.756 1 30 KFEFRN Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(CCO)c2=O ZINC000084740497 562752064 /nfs/dbraw/zinc/75/20/64/562752064.db2.gz LNCMUDVKXPYNMJ-UHFFFAOYSA-N 0 0 529.988 2.889 1 30 KFEFRN Cn1cc(C#N)nc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(C)c2=O ZINC000084740876 562752093 /nfs/dbraw/zinc/75/20/93/562752093.db2.gz LMGJVIYTPICQBL-UHFFFAOYSA-N 0 0 500.950 2.829 1 30 KFEFRN CC(=O)O[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000084740996 562752098 /nfs/dbraw/zinc/75/20/98/562752098.db2.gz NWUQYEVRLIYCNF-RYFSTCEDSA-N 0 0 622.752 2.681 1 30 KFEFRN C#CCn1c(=O)c2c(nn(Cc3ccnc4ccc(Cl)cc34)c2-c2nc(C#N)cn2C)n(CC2CC2)c1=O ZINC000084741565 562752186 /nfs/dbraw/zinc/75/21/86/562752186.db2.gz KWWDLTPCZUCRMW-UHFFFAOYSA-N 0 0 524.972 2.925 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1 ZINC000084758515 562752634 /nfs/dbraw/zinc/75/26/34/562752634.db2.gz GDXZUNJRYLVZAT-WJOKGBTCSA-N 0 0 711.810 2.623 1 30 KFEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000085487084 565122898 /nfs/dbraw/zinc/12/28/98/565122898.db2.gz YWYQRZNXOIULGT-JGYXPHOZSA-N 0 0 614.688 2.802 1 30 biogenic,in-vitro KFEFRN CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000085488387 291754149 /nfs/dbraw/zinc/75/41/49/291754149.db2.gz NHMSEMKTDAYSGW-QEBHWLSXSA-N 0 0 636.691 2.748 1 30 biogenic,in-vitro KFEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](O)[C@]123)C4(C)C ZINC000085490724 560075440 /nfs/dbraw/zinc/07/54/40/560075440.db2.gz BTASCTDNNBFHIV-VJRXAMHISA-N 0 0 538.637 2.988 1 30 biogenic,in-vitro KFEFRN CC1(C)O[C@@H]2[C@]3(COC(=O)[C@]24CC[C@@H](CO)C4)[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@@]24CC=C[C@@]13C(=O)[C@H]4O ZINC000085530408 560073459 /nfs/dbraw/zinc/07/34/59/560073459.db2.gz RUVCNIUPUWZOFM-QQRITMHMSA-N 0 0 594.657 2.807 1 30 biogenic,in-vitro KFEFRN CC1(C)O[C@H]2[C@@H]3CC[C@H]4C[C@@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]6O[C@]65[C@]56CC=C[C@]1(C(=O)[C@H]5O)[C@@]2(COC3=O)[C@@H]46 ZINC000085530478 291757047 /nfs/dbraw/zinc/75/70/47/291757047.db2.gz XWXKACZPHMTPTE-OBGPBUMRSA-N 0 0 536.577 2.664 1 30 biogenic,in-vitro KFEFRN C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O ZINC000085540271 565138716 /nfs/dbraw/zinc/13/87/16/565138716.db2.gz VETCXRGMQJYOHM-SXLVKANGSA-N 0 0 614.688 2.802 1 30 biogenic,in-vitro KFEFRN C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]24C[C@@H]([C@@H](CC2(O)CCCC2)C=CO4)[C@H](O)CC#CO[C@H]3CCCO)cc1 ZINC000085592210 291751934 /nfs/dbraw/zinc/75/19/34/291751934.db2.gz BNDFLESZRLJGDX-QGOPGEIWSA-N 0 0 584.706 2.724 1 30 biogenic,in-vitro KFEFRN C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]2(OCCCCC)C[C@H](CCCO)[C@@H](O)CC#CO[C@H]3CCCO)cc1 ZINC000085592234 291751942 /nfs/dbraw/zinc/75/19/42/291751942.db2.gz HUJULOIYTYZCOQ-NISJJACQSA-N 0 0 576.727 2.848 1 30 biogenic,in-vitro KFEFRN C=CCc1ccc(O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@]2(OCCCCC)CC[C@H](O)CC#CO[C@H]3CCCO)cc1 ZINC000085592239 291751936 /nfs/dbraw/zinc/75/19/36/291751936.db2.gz VOLWBPMBYSOTBK-UEYBFKKASA-N 0 0 518.647 2.850 1 30 biogenic,in-vitro KFEFRN C=CCc1ccc(O[C@H]2O[C@@H]3[C@@H](O)[C@H](CCO)CC[C@@H]4C[C@@H](CCO)[C@@]2(OCCCCC)[C@@H](O)[C@@]43O)cc1 ZINC000085592242 291751950 /nfs/dbraw/zinc/75/19/50/291751950.db2.gz FZOBBLNDODZSCH-HRWPMSOCSA-N 0 0 534.690 2.728 1 30 biogenic,in-vitro KFEFRN COc1cc2c3c(O)c(c4c(c3c1)CC[C@H]1CCC[C@@H]41)C(=O)CN1Cc3c(cccc3CC#CO[C@H]3[C@H](O)[C@@H](CO)O[C@H](O2)[C@@H]3O)C1=O ZINC000085592470 291765191 /nfs/dbraw/zinc/76/51/91/291765191.db2.gz LYAYWCTYOZNTLA-DPSASUQQSA-N 0 0 655.700 2.943 1 30 biogenic,in-vitro KFEFRN COc1cc2cc(C3CCCC3)c3c(O)c2c(c1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC#CCc2cccc4c2CN(CC3=O)C4=O)[C@H]1O ZINC000085592472 291765173 /nfs/dbraw/zinc/76/51/73/291765173.db2.gz USDVWPDWCDMVLQ-VEHPQGCYSA-N 0 0 629.662 2.770 1 30 biogenic,in-vitro KFEFRN CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2C(=O)C=Cc2ccccc2)cc1 ZINC000085645855 560067046 /nfs/dbraw/zinc/06/70/46/560067046.db2.gz UGRDZGJZKVQPRB-QEXQZUHISA-N 0 0 592.597 2.906 1 30 biogenic,in-vitro KFEFRN C=C[C@@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]21C ZINC000085864132 291752244 /nfs/dbraw/zinc/75/22/44/291752244.db2.gz XLRIHDFQQHCYGO-FYEHOKTBSA-N 0 0 570.635 2.584 1 30 biogenic,in-vitro KFEFRN CC(C)(O)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C ZINC000095099072 290688113 /nfs/dbraw/zinc/68/81/13/290688113.db2.gz AOHIGMQGPFTKQX-XUAFYIAZSA-N 0 0 518.691 2.720 1 30 biogenic,in-vitro KFEFRN CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@@](C)(O)[C@H]1C[C@@](C)(O)[C@@H](C)C(=O)O1 ZINC000095099092 290686586 /nfs/dbraw/zinc/68/65/86/290686586.db2.gz CGFNRECPWASOKJ-COOHOGKHSA-N 0 0 588.694 2.659 1 30 biogenic,in-vitro KFEFRN C=C(C)[C@]1(O)[C@H](OC(C)=O)[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)[C@@]3(CO)O[C@H]3[C@@H]2[C@H]1OC(=O)/C=C/C=C/CCCCCCCCC ZINC000095099317 290671290 /nfs/dbraw/zinc/67/12/90/290671290.db2.gz KBVXOECUNSNMHD-JULGNVCCSA-N 0 0 660.801 2.768 1 30 biogenic,in-vitro KFEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)[C@]2(O)O[C@H]([C@@H](OC(C)=O)[C@H]2C)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCC(C)C ZINC000095536877 562754257 /nfs/dbraw/zinc/75/42/57/562754257.db2.gz MCZNSDJWUTUCQD-HJNCEQRSSA-N 0 0 784.849 2.649 1 30 KFEFRN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOS(=O)(=O)c1cccc(C(=O)NCCCCCNC(=O)c2ccccc2)c1 ZINC000095538097 562754498 /nfs/dbraw/zinc/75/44/98/562754498.db2.gz NMDRQTJJENQGGT-GCRSFRQPSA-N 0 0 747.937 2.597 1 30 KFEFRN CCN(CC)c1ccc2cc(C(=O)NCCOCCOS(=O)(=O)c3cccc(C(=O)NCCCCCNC(=O)c4ccc(S(N)(=O)=O)cc4)c3)c(=O)oc2c1 ZINC000095539248 562754923 /nfs/dbraw/zinc/75/49/23/562754923.db2.gz SVLGCAQQNLZHPH-UHFFFAOYSA-N 0 0 799.925 2.769 1 30 KFEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(CCOC(C)=O)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000095542296 562756659 /nfs/dbraw/zinc/75/66/59/562756659.db2.gz AECANJMDROLQQG-OOIPFWLNSA-N 0 0 768.809 2.983 1 30 KFEFRN C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C ZINC000095543569 562757362 /nfs/dbraw/zinc/75/73/62/562757362.db2.gz PVNVJWAIRSDNES-JTZJCOQBSA-N 0 0 757.011 2.795 1 30 KFEFRN C=CCNC(=O)C(=O)[C@@H](CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C ZINC000095543570 562757363 /nfs/dbraw/zinc/75/73/63/562757363.db2.gz PVNVJWAIRSDNES-WQBKNUDPSA-N 0 0 757.011 2.795 1 30 KFEFRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@@H](CCCCCCCCC#N)C1CCCC1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000095550270 562760055 /nfs/dbraw/zinc/76/00/55/562760055.db2.gz AVVWXIHROVBKIM-CPCREDONSA-N 0 0 790.001 2.993 1 30 KFEFRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@H](CCCCCCCCC#N)C1CCCC1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1 ZINC000095550271 562760036 /nfs/dbraw/zinc/76/00/36/562760036.db2.gz AVVWXIHROVBKIM-RTOKGZNSSA-N 0 0 790.001 2.993 1 30 KFEFRN C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@H](O[C@H]5CCC(=O)[C@H](C)O5)[C@H](C)O4)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1C=CC(=O)[C@H](C)O1 ZINC000095551706 562760401 /nfs/dbraw/zinc/76/04/01/562760401.db2.gz VWFXKMIXHGVTNY-USAPNZCCSA-N 0 0 822.857 2.708 1 30 KFEFRN C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O[C@H]4CC[C@H](O[C@H]5C=CC(=O)[C@H](C)O5)[C@H](C)O4)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1CCC(=O)[C@H](C)O1 ZINC000095551714 562760416 /nfs/dbraw/zinc/76/04/16/562760416.db2.gz IPDYHZBTJPZFHQ-USAPNZCCSA-N 0 0 822.857 2.708 1 30 KFEFRN Cc1nc(N)sc1CCCNC(N)=NC(=O)CCCCCCCCC(=O)N=C(N)NCCCc1cnc(N)s1 ZINC000095552396 562760635 /nfs/dbraw/zinc/76/06/35/562760635.db2.gz HYXYTRGSUZNOIN-UHFFFAOYSA-N 0 0 578.813 2.620 1 30 KFEFRN COc1ccc([C@@]23Oc4cc(C#N)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1 ZINC000095554848 562761462 /nfs/dbraw/zinc/76/14/62/562761462.db2.gz PYRHQQZNFDRIGQ-IDAMAFBJSA-N 0 0 500.551 2.914 1 30 KFEFRN CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(C#N)cc5[nH]ccc54)nc(N4CCOCC4)c3s2)CC1 ZINC000095557445 562762115 /nfs/dbraw/zinc/76/21/15/562762115.db2.gz QMOQTGNDEOUYLC-UHFFFAOYSA-N 0 0 544.685 2.929 1 30 KFEFRN COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000095562514 562763730 /nfs/dbraw/zinc/76/37/30/562763730.db2.gz OCLASTRUWMWJRA-UHFFFAOYSA-N 0 0 533.628 2.625 1 30 KFEFRN COC(=O)[C@H](CSC(=O)/C(=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O)NC(=O)OC(C)(C)C ZINC000095562642 562763761 /nfs/dbraw/zinc/76/37/61/562763761.db2.gz GQCDTQSNOHMYNQ-BCUAHEQISA-N 0 0 539.559 2.767 1 30 KFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCOCCOCCOCCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1 ZINC000095564397 562764317 /nfs/dbraw/zinc/76/43/17/562764317.db2.gz GKLOCXVNLLEZMX-DIPNUNPCSA-N 0 0 843.969 2.672 1 30 KFEFRN CO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(I)cc2)[C@H]1O ZINC000095564980 562764552 /nfs/dbraw/zinc/76/45/52/562764552.db2.gz XEVKNVGBBHNCKO-XCDZQEORSA-N 0 0 604.337 2.556 1 30 KFEFRN NC(=O)C=C(NC(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O ZINC000095573052 562769607 /nfs/dbraw/zinc/76/96/07/562769607.db2.gz DIHHKZBFMIBXSG-VXKWHMMOSA-N 0 0 587.489 2.861 1 30 KFEFRN NC(=O)C=C(NC(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O ZINC000095573053 562769581 /nfs/dbraw/zinc/76/95/81/562769581.db2.gz DIHHKZBFMIBXSG-YADHBBJMSA-N 0 0 587.489 2.861 1 30 KFEFRN COc1ccc(S(=O)(=O)N=C(NCC(N)=O)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 ZINC000095574176 562769923 /nfs/dbraw/zinc/76/99/23/562769923.db2.gz YOJCUELXDGGLDN-JOCHJYFZSA-N 0 0 526.018 2.972 1 30 KFEFRN COc1ccc(S(=O)(=O)N=C(NCC(N)=O)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 ZINC000095574177 562769935 /nfs/dbraw/zinc/76/99/35/562769935.db2.gz YOJCUELXDGGLDN-QFIPXVFZSA-N 0 0 526.018 2.972 1 30 KFEFRN NC(=O)CNC(=NS(=O)(=O)c1ccc(O)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000095574764 562770055 /nfs/dbraw/zinc/77/00/55/562770055.db2.gz XRAAIAQPAUFUOM-NRFANRHFSA-N 0 0 511.991 2.669 1 30 KFEFRN NC(=O)CNC(=NS(=O)(=O)c1ccc(O)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000095574765 562770102 /nfs/dbraw/zinc/77/01/02/562770102.db2.gz XRAAIAQPAUFUOM-OAQYLSRUSA-N 0 0 511.991 2.669 1 30 KFEFRN CNC(=NS(=O)(=O)c1ccc(OCC(N)=O)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000095575468 562770325 /nfs/dbraw/zinc/77/03/25/562770325.db2.gz UDENLTLNSRYXSD-JOCHJYFZSA-N 0 0 526.018 2.972 1 30 KFEFRN 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