smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(CNC(=O)COC(=O)CC23C[C@H]4C[C@H](CC(Br)(C4)C2)C3)cc1 ZINC000012622089 195057507 /nfs/dbraw/zinc/05/75/07/195057507.db2.gz IMLCPBKHBVXOKH-WDXRGRCHSA-N 0 0 478.383 3.757 1 0 JHAFRN O=C(NCCCN1CCOCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000020662989 195196418 /nfs/dbraw/zinc/19/64/18/195196418.db2.gz QZQLEANQQGHJHV-FUHWJXTLSA-N 0 0 471.911 3.649 1 0 JHAFRN CC(=O)N1c2ccc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)cc2C[C@@H]1C ZINC000021152548 195283563 /nfs/dbraw/zinc/28/35/63/195283563.db2.gz JJVPQJWWKICEOS-SFHVURJKSA-N 0 0 476.602 3.880 1 0 JHAFRN C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(O)C[C@@]3(OC)OC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C ZINC000095910482 560058768 /nfs/dbraw/zinc/05/87/68/560058768.db2.gz BKKHGOMZLAUTLY-BOONYZELSA-N 0 0 476.566 3.529 1 0 biogenic,in-vitro JHAFRN COc1cc([C@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@@H]2CO)cc(OC)c1O ZINC000013309392 560214101 /nfs/dbraw/zinc/21/41/01/560214101.db2.gz KDMFHGGHQLUIRH-OOODPRFPSA-N 0 0 452.459 3.864 1 0 in-vitro JHAFRN Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1C ZINC000000902336 562919501 /nfs/dbraw/zinc/91/95/01/562919501.db2.gz SYXITLZGYACZEK-UHFFFAOYSA-N 0 0 472.592 3.869 3 0 JHAFRN CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)Cc3cccnc3)cc2c1 ZINC000000925999 562919583 /nfs/dbraw/zinc/91/95/83/562919583.db2.gz PHPJKGFRCXJDHE-UHFFFAOYSA-N 0 0 465.561 3.723 1 0 JHAFRN O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000002617845 562925630 /nfs/dbraw/zinc/92/56/30/562925630.db2.gz CUYNFUQCXAGXAW-UHFFFAOYSA-N 0 0 461.587 3.939 3 0 JHAFRN CCOC(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C ZINC000003010497 562926494 /nfs/dbraw/zinc/92/64/94/562926494.db2.gz IXESTTHMMGNMCE-UHFFFAOYSA-N 0 0 497.598 3.993 3 0 JHAFRN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 ZINC000003872772 562929730 /nfs/dbraw/zinc/92/97/30/562929730.db2.gz MUQNGPZZQDCDFT-NLNBHWCCSA-N 0 0 454.966 3.889 1 0 JHAFRN COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 ZINC000004092851 562932226 /nfs/dbraw/zinc/93/22/26/562932226.db2.gz MOZBQPPURPVPRS-VWLOTQADSA-N 0 0 490.560 3.636 3 0 JHAFRN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](COC(=O)C(c3ccccc3)c3ccccc3)O[C@H]2O1 ZINC000005810342 562934904 /nfs/dbraw/zinc/93/49/04/562934904.db2.gz MOXSXHMCWBNCEC-VBKMGJOCSA-N 0 0 454.519 3.758 1 0 JHAFRN Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCc4ccccc43)c(=O)[nH]c12 ZINC000008582942 562940045 /nfs/dbraw/zinc/94/00/45/562940045.db2.gz HJEBPRVKGJEECP-GBXCKJPGSA-N 0 0 456.550 3.544 3 0 JHAFRN CCCNC(=O)C1CCN(c2cc(C)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn32)CC1 ZINC000008598187 562944951 /nfs/dbraw/zinc/94/49/51/562944951.db2.gz FPCOQSFNYDSTFM-UHFFFAOYSA-N 0 0 451.571 3.773 1 0 JHAFRN CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)n(C)c2)CC1 ZINC000008609791 562947356 /nfs/dbraw/zinc/94/73/56/562947356.db2.gz GEDUUUFZOJFODH-UHFFFAOYSA-N 0 0 458.353 3.600 1 0 JHAFRN O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 ZINC000008677370 562950629 /nfs/dbraw/zinc/95/06/29/562950629.db2.gz AJAYWTWXOCGQGM-RZFJZAQRSA-N 0 0 494.588 3.730 3 0 JHAFRN Cc1cc2sc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)nc2c(C)c1 ZINC000008680396 562950908 /nfs/dbraw/zinc/95/09/08/562950908.db2.gz BRIRDDPTXBNOHN-UHFFFAOYSA-N 0 0 452.580 3.707 3 0 JHAFRN COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)/C=C/c2ccc(OC)c(OC)c2)C3)nc1 ZINC000011977511 562958138 /nfs/dbraw/zinc/95/81/38/562958138.db2.gz IUVYWNOBBJZOQK-GPVYEGESSA-N 0 0 474.513 3.686 1 0 JHAFRN COc1ccccc1[C@@H]1CN(CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)Cc2ccccc2O1 ZINC000012049050 562959004 /nfs/dbraw/zinc/95/90/04/562959004.db2.gz FJJKTGJZVQQJJV-LMSSTIIKSA-N 0 0 487.600 3.998 1 0 JHAFRN OCCOCCn1c2ccccc2nc1[C@@H](CO)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000012507238 562960406 /nfs/dbraw/zinc/96/04/06/562960406.db2.gz CLQAIAPMAYYXPH-GOSISDBHSA-N 0 0 458.971 3.968 3 0 JHAFRN O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 ZINC000012725667 562960744 /nfs/dbraw/zinc/96/07/44/562960744.db2.gz ZSKCJHNRVMPLTQ-OAQYLSRUSA-N 0 0 481.512 3.797 3 0 JHAFRN COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1 ZINC000013441823 562963482 /nfs/dbraw/zinc/96/34/82/562963482.db2.gz YPANXRAFAJNGMH-QHCPKHFHSA-N 0 0 461.580 3.564 1 0 JHAFRN CC(=O)NCCn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21 ZINC000013441687 562963491 /nfs/dbraw/zinc/96/34/91/562963491.db2.gz SNEOBWULQLMUFJ-UHFFFAOYSA-N 0 0 460.534 3.539 1 0 JHAFRN CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1 ZINC000013446271 562964193 /nfs/dbraw/zinc/96/41/93/562964193.db2.gz OHKQPFRKBBIWTC-SFHVURJKSA-N 0 0 463.571 3.575 1 0 JHAFRN CNC(=O)CN1CCc2c(=O)oc3cc([C@H](C)CCCc4ccc(F)cc4)cc(O)c3c2C1 ZINC000013455722 562965082 /nfs/dbraw/zinc/96/50/82/562965082.db2.gz JSKOLLYLFSHEOS-MRXNPFEDSA-N 0 0 452.526 3.868 1 0 JHAFRN O=C1CN(Cc2ccccc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000013528028 562971837 /nfs/dbraw/zinc/97/18/37/562971837.db2.gz IVDZIDZIKJFVPN-AJTFRIOCSA-N 0 0 465.509 3.782 1 0 JHAFRN COc1ccccc1N1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 ZINC000013531203 562972268 /nfs/dbraw/zinc/97/22/68/562972268.db2.gz VXWPNYXJBHALNG-UHFFFAOYSA-N 0 0 451.592 3.960 1 0 JHAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@H](C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583074 562976028 /nfs/dbraw/zinc/97/60/28/562976028.db2.gz YNJHSSRWLNKKML-BDKRGJGYSA-N 0 0 475.674 3.677 1 0 JHAFRN COc1ccccc1N1CC[NH+](CCCn2c([O-])nc3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1 ZINC000013641905 562980254 /nfs/dbraw/zinc/98/02/54/562980254.db2.gz PIDRNRGPXNGKMV-UHFFFAOYSA-N 0 0 473.577 3.627 1 0 JHAFRN COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)nc1 ZINC000013641673 562980299 /nfs/dbraw/zinc/98/02/99/562980299.db2.gz RNDSKWSXUGROBX-UHFFFAOYSA-N 0 0 494.596 3.655 1 0 JHAFRN CCc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NOC)c(F)cc4F)c3c2C(C)C)o1 ZINC000013645314 562980681 /nfs/dbraw/zinc/98/06/81/562980681.db2.gz WJZSUSVUKVZGLF-UHFFFAOYSA-N 0 0 457.441 3.778 1 0 JHAFRN CCCC[C@]1(CC)CS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)[C@H]1O ZINC000013672964 562982761 /nfs/dbraw/zinc/98/27/61/562982761.db2.gz GPOORQNDBRXXEY-DNVJHFABSA-N 0 0 465.637 3.925 1 0 JHAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc3c(c(OC)c2)OCO3)cc1 ZINC000013761515 562989962 /nfs/dbraw/zinc/98/99/62/562989962.db2.gz DFIYAVVTQXZWPF-HHHXNRCGSA-N 0 0 490.464 3.560 1 0 JHAFRN COC(=O)c1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc1 ZINC000013761486 562989969 /nfs/dbraw/zinc/98/99/69/562989969.db2.gz YKHVTFMXBOREDW-HHHXNRCGSA-N 0 0 474.465 3.609 1 0 JHAFRN C=CC(=O)Nc1nc2c(cc1OCCCN1CCOCC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013806972 562995278 /nfs/dbraw/zinc/99/52/78/562995278.db2.gz WUTKDVWWIGSHGA-UHFFFAOYSA-N 0 0 486.935 3.787 1 0 JHAFRN CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 ZINC000013817571 562996860 /nfs/dbraw/zinc/99/68/60/562996860.db2.gz DCHPTTLEEIXXDZ-KRWDZBQOSA-N 0 0 477.586 3.915 1 0 JHAFRN COCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000013818716 562996992 /nfs/dbraw/zinc/99/69/92/562996992.db2.gz LFBQUZAMAXVHFV-GOTSBHOMSA-N 0 0 454.567 3.661 1 0 JHAFRN O=c1[nH]c2ccccc2n1C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 ZINC000013823468 562998046 /nfs/dbraw/zinc/99/80/46/562998046.db2.gz ZXYZYKRBNAHRIG-UHFFFAOYSA-N 0 0 462.575 3.719 1 0 JHAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NC(=O)C(=O)OCC ZINC000013832866 563000094 /nfs/dbraw/zinc/00/00/94/563000094.db2.gz QPHYGDYURDPRJM-UHFFFAOYSA-N 0 0 485.548 3.847 1 0 JHAFRN CC(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)c1nnc(C(C)(C)C)o1)C(C)C ZINC000013862586 563002942 /nfs/dbraw/zinc/00/29/42/563002942.db2.gz NVKWEQAZRYYGOG-OALUTQOASA-N 0 0 470.570 3.663 1 0 JHAFRN CCc1ccc(NS(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@@H+]2C)c(C(=O)[O-])c1OC ZINC000014965127 563009106 /nfs/dbraw/zinc/00/91/06/563009106.db2.gz HWYFGXPGWZCSJI-KRWDZBQOSA-N 0 0 461.584 3.653 1 0 JHAFRN C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 ZINC000014972024 563009894 /nfs/dbraw/zinc/00/98/94/563009894.db2.gz GIFRDPGHVDVPRL-CVDCTZTESA-N 0 0 488.648 3.809 1 0 JHAFRN CCNC(=O)c1noc(-c2cc(CC)c(OC)cc2O)c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974943 563010275 /nfs/dbraw/zinc/01/02/75/563010275.db2.gz PWYURLHJDYKRHM-UHFFFAOYSA-N 0 0 465.550 3.867 1 0 JHAFRN COc1cc(C[C@@H](COC(C)=O)[C@H](COC(C)=O)Cc2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000015272030 563011587 /nfs/dbraw/zinc/01/15/87/563011587.db2.gz PGLVKIQODAEYPR-SFTDATJTSA-N 0 0 488.533 3.585 1 0 JHAFRN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C)C(=O)N(c3cccc(Cl)c3)C(=O)N1[C@@H]2c1ccc(C)cc1 ZINC000015935780 563012038 /nfs/dbraw/zinc/01/20/38/563012038.db2.gz IZFUBNSRZGBROH-ZVVFGRKBSA-N 0 0 451.910 3.552 3 0 JHAFRN Cc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc43)CC2)cc1 ZINC000015943818 563012597 /nfs/dbraw/zinc/01/25/97/563012597.db2.gz JBEJTBGZNARSHJ-UHFFFAOYSA-N 0 0 451.592 3.944 3 0 JHAFRN C[C@H](NC(=O)c1nc[nH]c1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1 ZINC000015952357 563012661 /nfs/dbraw/zinc/01/26/61/563012661.db2.gz HPVJLRBJHFUZCV-IBGZPJMESA-N 0 0 482.540 3.791 3 0 JHAFRN CCN1CCN(CCN2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026376382 563026296 /nfs/dbraw/zinc/02/62/96/563026296.db2.gz NYGVMFLFMGJQCG-ZCYQVOJMSA-N 0 0 454.565 3.917 1 0 JHAFRN COc1ccc([C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2ccc(OC)c(F)c2)cc1F ZINC000026668619 563033128 /nfs/dbraw/zinc/03/31/28/563033128.db2.gz ZUFKAFRLEOWDEW-VXKWHMMOSA-N 0 0 480.558 3.830 1 0 JHAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C=CC[C@H]1O ZINC000026823866 563035805 /nfs/dbraw/zinc/03/58/05/563035805.db2.gz AENNKGPSWPTNCT-RTJMFUJLSA-N 0 0 494.632 3.538 1 0 JHAFRN CC(C)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2[NH3+])cc1 ZINC000027420796 563043786 /nfs/dbraw/zinc/04/37/86/563043786.db2.gz YENFXTHFLMOIAQ-NQIIRXRSSA-N 0 0 450.514 3.623 1 0 JHAFRN CC(=O)Oc1cc2c(cc1C)O[C@@](C)(COc1ccc(C[C@H]3SC(N)=NC3=O)cc1)CC2 ZINC000027427662 563044003 /nfs/dbraw/zinc/04/40/03/563044003.db2.gz KSJXUAQYPZFHNB-ZJSXRUAMSA-N 0 0 454.548 3.582 1 0 JHAFRN COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccsc2)c1 ZINC000027431407 563044169 /nfs/dbraw/zinc/04/41/69/563044169.db2.gz XDPFXUWQIKKKEJ-UNMCSNQZSA-N 0 0 472.607 3.993 1 0 JHAFRN COc1cc2nc(N3CCC(Nc4ccc(C(=O)OC(C)(C)C)cc4)CC3)[nH]c(=O)c2cc1OC ZINC000027525281 563045510 /nfs/dbraw/zinc/04/55/10/563045510.db2.gz FKKXNJLGXHAUKI-UHFFFAOYSA-N 0 0 480.565 3.977 1 0 JHAFRN Cc1cccc(NCN[C@H]2N=C(c3cc[nH]n3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 ZINC000027657478 563049364 /nfs/dbraw/zinc/04/93/64/563049364.db2.gz YTGBKAHCXKZZPK-DEOSSOPVSA-N 0 0 458.566 3.503 1 0 JHAFRN O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(C[C@H]2COc3ccc(F)cc3O2)CC1 ZINC000027897239 563053086 /nfs/dbraw/zinc/05/30/86/563053086.db2.gz IXSSECMHELRRCG-INIZCTEOSA-N 0 0 451.420 3.964 1 0 JHAFRN CC[C@@H](NC(=O)c1ccc(C(=[NH2+])N(CC)CC)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000027996213 563054207 /nfs/dbraw/zinc/05/42/07/563054207.db2.gz XWMZOATTWRCZSI-OAQYLSRUSA-N 0 0 490.620 3.741 1 0 JHAFRN CC(C)c1cccc(OC(C)(C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c1 ZINC000028354733 563061334 /nfs/dbraw/zinc/06/13/34/563061334.db2.gz PDSAFCAUZCVYEJ-AREMUKBSSA-N 0 0 495.664 3.533 1 0 JHAFRN COC(=O)O[C@@H]1Cn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n2C1 ZINC000028363330 563061857 /nfs/dbraw/zinc/06/18/57/563061857.db2.gz VZIHCFZPJCQVER-SFHVURJKSA-N 0 0 462.437 3.870 1 0 JHAFRN O=c1ccn([C@@H]2C=C[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000028525839 563067694 /nfs/dbraw/zinc/06/76/94/563067694.db2.gz FNGKTILOSNGWLS-RSXGOPAZSA-N 0 0 452.510 3.999 1 0 JHAFRN COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCN3CCOCC3)n2)cc1OC ZINC000028530690 563068756 /nfs/dbraw/zinc/06/87/56/563068756.db2.gz OYXUZOAXMJROLV-UHFFFAOYSA-N 0 0 450.539 3.668 1 0 JHAFRN CS(=O)(=O)Nc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)cc1 ZINC000028569565 563070469 /nfs/dbraw/zinc/07/04/69/563070469.db2.gz LNDPAVKKTZVBOH-UHFFFAOYSA-N 0 0 480.506 3.588 1 0 JHAFRN CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)NCc1cccc(Br)c1 ZINC000028702179 563074525 /nfs/dbraw/zinc/07/45/25/563074525.db2.gz SRJGWOTZYINPQH-IBGZPJMESA-N 0 0 487.354 3.878 1 0 JHAFRN COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1 ZINC000028712962 563077240 /nfs/dbraw/zinc/07/72/40/563077240.db2.gz BBBRFQSVGZIIQM-KBFVSZBXSA-N 0 0 466.578 3.502 1 0 JHAFRN CC(C)CNC(=O)[C@@H]1S[C@H](c2ccc(F)c(Br)c2)N(CCc2ccccn2)C1=O ZINC000028819481 563080432 /nfs/dbraw/zinc/08/04/32/563080432.db2.gz GICHLNQZBLBXIN-GHTZIAJQSA-N 0 0 480.403 3.941 1 0 JHAFRN CCOc1cc(CN2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)ccc1Cl 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OWDFGHGUFMRKTF-UHFFFAOYSA-N 0 0 454.538 3.970 1 0 JHAFRN CCCCCN(C)C(=O)C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746920 562988266 /nfs/dbraw/zinc/98/82/66/562988266.db2.gz FPISJZHXLWMBIL-OUIFVKKZSA-N 0 0 482.577 3.914 1 0 JHAFRN CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758742 562989047 /nfs/dbraw/zinc/98/90/47/562989047.db2.gz LBKLPWXCROFAEP-UHFFFAOYSA-N 0 0 498.653 3.886 1 0 JHAFRN CCCC[C@H](O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C ZINC000013779834 562991632 /nfs/dbraw/zinc/99/16/32/562991632.db2.gz RBZZOEXGSSEUSS-MUGJNUQGSA-N 0 0 457.656 3.513 1 0 JHAFRN CC(C)(C(=O)N1CCC(CC(=O)[O-])CC1)[C@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)c1ccc(Cl)cc1 ZINC000013779872 562991643 /nfs/dbraw/zinc/99/16/43/562991643.db2.gz HUMPJFSRIUWZKQ-JOCHJYFZSA-N 0 0 499.011 3.835 1 0 JHAFRN COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@H]3C[C@@H]2OC(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000013830723 562999284 /nfs/dbraw/zinc/99/92/84/562999284.db2.gz ITGLOEUDWRNRTM-UFYCRDLUSA-N 0 0 467.465 3.655 1 0 JHAFRN C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1 ZINC000014971711 563009816 /nfs/dbraw/zinc/00/98/16/563009816.db2.gz ISASYAAYECPXSH-PKOBYXMFSA-N 0 0 485.547 3.947 1 0 JHAFRN CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1 ZINC000014974239 563010024 /nfs/dbraw/zinc/01/00/24/563010024.db2.gz STNJCYKOXYBBIA-KRWDZBQOSA-N 0 0 458.522 3.872 1 0 in-vitro JHAFRN O=C(NC1CC1)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1 ZINC000015006333 563011194 /nfs/dbraw/zinc/01/11/94/563011194.db2.gz LWTODPNDIVTTOG-UHFFFAOYSA-N 0 0 471.479 3.997 1 0 JHAFRN CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)on2)CCO3)CC1 ZINC000019745685 563015176 /nfs/dbraw/zinc/01/51/76/563015176.db2.gz IQLKARNLGKSNKL-UHFFFAOYSA-N 0 0 490.560 3.651 1 0 JHAFRN CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 ZINC000020117343 563015774 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CC(C)[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000040862204 563150262 /nfs/dbraw/zinc/15/02/62/563150262.db2.gz SUWSFRSFEFENNE-OAQYLSRUSA-N 0 0 499.036 3.880 1 0 JHAFRN CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCCC ZINC000040899122 563154451 /nfs/dbraw/zinc/15/44/51/563154451.db2.gz HUSWNRXUNLAXMH-IBGZPJMESA-N 0 0 474.067 3.688 1 0 JHAFRN O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(OCCO)c(OCCO)c1 ZINC000043122482 563167729 /nfs/dbraw/zinc/16/77/29/563167729.db2.gz QWZODTPVVFULBR-UHFFFAOYSA-N 0 0 482.480 3.747 1 0 JHAFRN O=C(Nc1ccc(-c2nc3c(cnn3CC(F)(F)F)c(N3CCOCC3)n2)cc1)Nc1cccnc1 ZINC000043197973 563168404 /nfs/dbraw/zinc/16/84/04/563168404.db2.gz ZUUDJPWGLNVXOA-UHFFFAOYSA-N 0 0 498.469 3.931 1 0 JHAFRN Cc1cc(NC(=O)NCCN2CC[C@H](NC(=O)c3cccc(Br)c3)C2)c2ccccc2n1 ZINC000045209981 563179207 /nfs/dbraw/zinc/17/92/07/563179207.db2.gz YNRXHHKXJMKJEJ-IBGZPJMESA-N 0 0 496.409 3.932 1 0 JHAFRN Cc1cc(NC(=O)NCCN2CC[C@@H](NC(=O)c3cccc(Br)c3)C2)c2ccccc2n1 ZINC000045209985 563179246 /nfs/dbraw/zinc/17/92/46/563179246.db2.gz YNRXHHKXJMKJEJ-LJQANCHMSA-N 0 0 496.409 3.932 1 0 JHAFRN COc1cc2c(cc1OC[C@@H](O)CO)Cc1c(NCc3c(Cl)cccc3Cl)n[nH]c1-2 ZINC000045287078 563184111 /nfs/dbraw/zinc/18/41/11/563184111.db2.gz JSPJVQTYLGJMGK-LBPRGKRZSA-N 0 0 450.322 3.640 1 0 JHAFRN CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(OC)cc2OC)ncc1Br ZINC000045288306 563184479 /nfs/dbraw/zinc/18/44/79/563184479.db2.gz BXFAKQVJYQDGLP-UHFFFAOYSA-N 0 0 494.371 3.652 1 0 JHAFRN COc1ccc(CC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000045290861 563184993 /nfs/dbraw/zinc/18/49/93/563184993.db2.gz VFQCDIMXSQNEPN-UHFFFAOYSA-N 0 0 459.510 3.970 1 0 JHAFRN NC(=O)Cn1cnc2c1c(Br)c(Br)c(Br)c2Br ZINC000045351750 563191959 /nfs/dbraw/zinc/19/19/59/563191959.db2.gz UDFCLWFXSYGXAC-UHFFFAOYSA-N 0 0 490.775 3.572 1 0 JHAFRN CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1 ZINC000045354338 563192200 /nfs/dbraw/zinc/19/22/00/563192200.db2.gz HRYYRMWFRRSPFD-UHFFFAOYSA-N 0 0 492.513 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CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccc(OCC)cc3)nc2C(F)(F)F)cc1 ZINC000049072736 563201499 /nfs/dbraw/zinc/20/14/99/563201499.db2.gz UVUUSQBAQOGVDC-UHFFFAOYSA-N 0 0 490.482 3.848 1 0 JHAFRN Cn1c2ccccc2c2nnc(Sc3nc(N4CCCCC4)nc(N4CCCCC4)n3)nc21 ZINC000049820358 563204393 /nfs/dbraw/zinc/20/43/93/563204393.db2.gz NZOFNLOHPVJQKU-UHFFFAOYSA-N 0 0 461.599 3.833 1 0 JHAFRN COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CCO2 ZINC000055054130 563205945 /nfs/dbraw/zinc/20/59/45/563205945.db2.gz LBQSEWDQAZIYAA-VWLOTQADSA-N 0 0 460.578 3.794 1 0 JHAFRN O=C(Nc1cccc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1 ZINC000058541519 563207197 /nfs/dbraw/zinc/20/71/97/563207197.db2.gz QQUKRLVLWVHJGJ-UHFFFAOYSA-N 0 0 458.352 3.967 1 0 JHAFRN CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@@H](n2cnc3c2ncnc3NC2CCC2)[C@]1(C)F ZINC000058582321 563207786 /nfs/dbraw/zinc/20/77/86/563207786.db2.gz GLVJXSCHESMXAV-UWCPCEDSSA-N 0 0 497.527 3.595 1 0 JHAFRN O=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCN3CCCC3)cc2s1 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COc1cc2nc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000000601646 562918551 /nfs/dbraw/zinc/91/85/51/562918551.db2.gz DGUCMTZXMJORQA-UHFFFAOYSA-N 0 0 483.572 3.710 1 0 JHAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccccc1 ZINC000001660582 562922972 /nfs/dbraw/zinc/92/29/72/562922972.db2.gz FKCLBTSAUSGPMX-RPWUZVMVSA-N 0 0 459.502 3.720 1 0 JHAFRN O=C1c2ccccc2C(=O)N1n1c(=O)c2cc(I)ccc2nc1-c1cccs1 ZINC000001663574 562923179 /nfs/dbraw/zinc/92/31/79/562923179.db2.gz MEOMWXVTGIFDPR-UHFFFAOYSA-N 0 0 499.289 3.662 1 0 JHAFRN O=C(NC[C@@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCc3ccccc3)cc12 ZINC000002956594 562926464 /nfs/dbraw/zinc/92/64/64/562926464.db2.gz DGZDTFRKSDVUIZ-INIZCTEOSA-N 0 0 494.598 3.823 3 0 JHAFRN COc1ccc([C@H]2[C@H](C(=O)Nc3cccc(C)n3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000003621221 562927394 /nfs/dbraw/zinc/92/73/94/562927394.db2.gz AMDHZXXQDIWVNQ-RPBOFIJWSA-N 0 0 491.544 3.974 3 0 JHAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)ccc2-c1nccs1 ZINC000003648945 562927634 /nfs/dbraw/zinc/92/76/34/562927634.db2.gz QQURLZHUSRJSHG-UHFFFAOYSA-N 0 0 462.506 3.598 1 0 JHAFRN COC(=O)NC(=O)C[C@H]1c2ccccc2C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C1=O ZINC000003788621 562928054 /nfs/dbraw/zinc/92/80/54/562928054.db2.gz UJHSHZFGFJHVIJ-AWEZNQCLSA-N 0 0 491.447 3.854 1 0 JHAFRN COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccc(OC)cc3)nc21 ZINC000004238318 562932867 /nfs/dbraw/zinc/93/28/67/562932867.db2.gz XTEUFGPEIZSQEC-UHFFFAOYSA-N 0 0 457.490 3.793 1 0 JHAFRN CCCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)C1=O ZINC000009127774 562955543 /nfs/dbraw/zinc/95/55/43/562955543.db2.gz BDYMSNPNVWMMGB-ABJVRVDCSA-N 0 0 478.505 3.587 3 0 JHAFRN O=C(Cc1ccc(F)cc1)Nc1c2ccccc2oc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000009265231 562955694 /nfs/dbraw/zinc/95/56/94/562955694.db2.gz XVRPKWVVANAIGR-UHFFFAOYSA-N 0 0 459.481 3.506 3 0 JHAFRN COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc(N)ccc3c1=O)CC2 ZINC000013438323 562962598 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JHAFRN Brc1cc2[nH]c(CN3CCN(c4ccccn4)CC3)nc2c(Br)c1 ZINC000013581156 562975747 /nfs/dbraw/zinc/97/57/47/562975747.db2.gz QXIHXJBCHQNHHK-UHFFFAOYSA-N 0 0 451.166 3.805 1 0 JHAFRN COc1cc(Sc2nc3c(nc(F)nc3N)n2CCOC(C)C)c(Cl)c(OC)c1OC ZINC000013642804 562980348 /nfs/dbraw/zinc/98/03/48/562980348.db2.gz LJXZFKAGNMPIEM-UHFFFAOYSA-N 0 0 471.942 3.803 1 0 JHAFRN CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000013657069 562981925 /nfs/dbraw/zinc/98/19/25/562981925.db2.gz NZKGOOCXOLGBNO-DEOSSOPVSA-N 0 0 496.567 3.766 3 0 JHAFRN CC(C)C(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 ZINC000013660517 562982181 /nfs/dbraw/zinc/98/21/81/562982181.db2.gz QJCRPTOOONWTCB-DEOSSOPVSA-N 0 0 453.926 3.891 3 0 JHAFRN COc1cc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc(OC)c1OC ZINC000013761473 562989916 /nfs/dbraw/zinc/98/99/16/562989916.db2.gz SHTFYWSWZGSFTJ-HHHXNRCGSA-N 0 0 476.481 3.840 1 0 JHAFRN COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1 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ZINC000029128169 563096074 /nfs/dbraw/zinc/09/60/74/563096074.db2.gz KDTMLCXQOWKVOF-UHFFFAOYSA-N 0 0 468.468 3.858 1 0 JHAFRN O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1 ZINC000029135645 563098106 /nfs/dbraw/zinc/09/81/06/563098106.db2.gz GBBLAQWZTIUWTK-OALUTQOASA-N 0 0 481.902 3.946 1 0 JHAFRN CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCN(CCNc3ccnc4cc(Cl)ccc43)CC2)C1 ZINC000029211061 563098588 /nfs/dbraw/zinc/09/85/88/563098588.db2.gz FFRAPPYXWALJNF-SFHVURJKSA-N 0 0 488.032 3.701 1 0 JHAFRN Cc1ccc(C(=O)OC[C@H]2O[C@H](N3C=CSCC3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000029346068 563101385 /nfs/dbraw/zinc/10/13/85/563101385.db2.gz OMOWRCWFMZVZAC-XPNTWCBSSA-N 0 0 467.543 3.847 1 0 JHAFRN COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O ZINC000029401257 563102560 /nfs/dbraw/zinc/10/25/60/563102560.db2.gz XPQNJJQQAZIHMI-FUPPJEDESA-N 0 0 458.946 3.524 1 0 JHAFRN C[C@H](Cc1ccc2c(c1)O[C@](C(=O)[O-])(C(=O)OCC(C)(C)C)O2)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000029555513 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COc1ccc(-c2cnc3c(NC=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc1OC ZINC000061898577 563209912 /nfs/dbraw/zinc/20/99/12/563209912.db2.gz NOIFZEPSJXSHSN-UHFFFAOYSA-N 0 0 466.519 3.625 3 0 JHAFRN COc1cc(CC[C@H](C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O ZINC000013377897 291511999 /nfs/dbraw/zinc/51/19/99/291511999.db2.gz DRDZHMFYPWLHJH-OYRHEFFESA-N 0 0 460.523 3.934 1 0 biogenic,in-vitro JHAFRN COc1c2c(cc3oc4c(c(=O)c31)[C@H](c1ccc(NO)cc1)CC[C@@H]4O)O[C@H](C(C)(C)O)C2 ZINC000085594458 291511570 /nfs/dbraw/zinc/51/15/70/291511570.db2.gz KGDTUYMKJWQTLY-QOKNQOGYSA-N 0 0 453.491 3.636 1 0 biogenic,in-vitro JHAFRN CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)cc2)cc1 ZINC000009833665 519731495 /nfs/dbraw/zinc/73/14/95/519731495.db2.gz DCLNIDKKZQZAGC-QZMQVMSPSA-N 0 0 457.596 3.678 1 0 JHAFRN C[C@@H]1CCC[C@@H](NC(=O)[C@H]2N(C3CC3)C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C ZINC000004127932 524312237 /nfs/dbraw/zinc/31/22/37/524312237.db2.gz FGXGWBUYAAWZNV-XAFCIXNNSA-N 0 0 498.023 3.532 1 0 JHAFRN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C(C)C)cc1 ZINC000008671694 527654783 /nfs/dbraw/zinc/65/47/83/527654783.db2.gz GKKPXKNQMPZHPI-UHFFFAOYSA-N 0 0 480.634 3.941 3 0 JHAFRN CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)C1 ZINC000070455509 560047161 /nfs/dbraw/zinc/04/71/61/560047161.db2.gz GCUGZKYJTPXIRT-WFYLZJEKSA-N 0 0 485.669 3.555 1 0 biogenic,in-vitro JHAFRN COCCCC(=O)O[C@@H](CCc1ccc(O)c(OC)c1)C[C@@H](CCC[C@H](C)O)OC(C)=O ZINC000085596875 560063245 /nfs/dbraw/zinc/06/32/45/560063245.db2.gz LDNGGYVXNMZIEY-WMQCIHAUSA-N 0 0 454.560 3.545 1 0 biogenic,in-vitro JHAFRN COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc(OC/C=C(\C)C/C=C/C(C)(C)O)cc3O[C@@H]1CO2 ZINC000015263950 560229911 /nfs/dbraw/zinc/22/99/11/560229911.db2.gz VXBXQMZYISYYKS-XCVVJBLJSA-N 0 0 496.556 3.970 1 0 biogenic,in-vitro JHAFRN Cc1cccc(NC(=O)N[C@@H]2N=C(c3cnccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1 ZINC000000592302 562918101 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IMOFJCBGAGUQNB-UHFFFAOYSA-N 0 0 482.548 4.000 1 0 JHAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCSCC1 ZINC000005596567 562934409 /nfs/dbraw/zinc/93/44/09/562934409.db2.gz VXPRVUQNCLJWPW-NRFANRHFSA-N 0 0 457.596 3.672 1 0 JHAFRN O=c1n(CCCCn2c3ccccc3n(C[C@@H]3CS3)c2=O)c2ccccc2n1C[C@@H]1CS1 ZINC000005845080 562935504 /nfs/dbraw/zinc/93/55/04/562935504.db2.gz SCZLLUZRTMKFMB-QZTJIDSGSA-N 0 0 466.632 3.631 1 0 JHAFRN COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC ZINC000006552150 562937557 /nfs/dbraw/zinc/93/75/57/562937557.db2.gz ZYLXACQBYAYEKJ-UHFFFAOYSA-N 0 0 493.585 3.738 3 0 JHAFRN Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3c4nsnc4ccc3C)cc2c1 ZINC000008582835 562940067 /nfs/dbraw/zinc/94/00/67/562940067.db2.gz DZKFJCDJZJZWDD-GOSISDBHSA-N 0 0 484.603 3.520 3 0 JHAFRN Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23c2ccccc2N(Cc2ccccc2F)C3=O)cc1Cl ZINC000008592342 562943121 /nfs/dbraw/zinc/94/31/21/562943121.db2.gz UDBCIYCJSDTFQW-DEOSSOPVSA-N 0 0 484.936 3.949 1 0 JHAFRN COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1 ZINC000008600273 562945546 /nfs/dbraw/zinc/94/55/46/562945546.db2.gz IMQCTRWTDWLVKE-UHFFFAOYSA-N 0 0 485.606 3.693 1 0 JHAFRN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1cccc(C)n1)c1ccc(C(C)C)cc1 ZINC000008671785 562949662 /nfs/dbraw/zinc/94/96/62/562949662.db2.gz JEGSZZZGJAHGMB-UHFFFAOYSA-N 0 0 455.584 3.698 3 0 JHAFRN C[C@]12C=CC(=O)OC(C)(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 ZINC000008681804 562951332 /nfs/dbraw/zinc/95/13/32/562951332.db2.gz ADZYDUJXHKLXCN-FDDAMILDSA-N 0 0 456.535 3.716 1 0 JHAFRN COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)NCCOc1ccccc1)C2=O ZINC000008682045 562951371 /nfs/dbraw/zinc/95/13/71/562951371.db2.gz COBKNEBDXZJLFE-RPBOFIJWSA-N 0 0 477.469 3.914 1 0 JHAFRN Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000013445437 562964136 /nfs/dbraw/zinc/96/41/36/562964136.db2.gz JQPOKKSPLVGJGJ-UVTDQMKNSA-N 0 0 482.903 3.614 1 0 JHAFRN Cc1c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]cc1C(=O)N1CCN(C)CC1 ZINC000013445444 562964141 /nfs/dbraw/zinc/96/41/41/562964141.db2.gz UYSSUZUSGKWSFS-GDNBJRDFSA-N 0 0 495.946 3.530 1 0 JHAFRN CN(c1ccccn1)S(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c32)cc1 ZINC000013470488 562965323 /nfs/dbraw/zinc/96/53/23/562965323.db2.gz IHOIRURKGWDCHK-VBKFSLOCSA-N 0 0 463.544 3.922 1 0 JHAFRN Cc1cc[nH+]c(NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)[O-])c2cc(Cl)cc(Cl)c2)c1 ZINC000013472614 562966022 /nfs/dbraw/zinc/96/60/22/562966022.db2.gz ZXXBSSKQLMNDPX-SFHVURJKSA-N 0 0 481.380 3.727 1 0 JHAFRN COc1ccc(C2=NN(c3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC ZINC000013519231 562970700 /nfs/dbraw/zinc/97/07/00/562970700.db2.gz CZFXKMHZLIYHEV-DQLDELGASA-N 0 0 472.545 3.897 1 0 JHAFRN Cn1c2c(c(=O)c3ccccc31)CN(C(=O)OCc1ccncc1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000013559285 562974881 /nfs/dbraw/zinc/97/48/81/562974881.db2.gz JFFLDLFNIZRVMA-HSZRJFAPSA-N 0 0 455.470 3.904 1 0 JHAFRN Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)cc2Cl)nc2nc(-c3ccco3)nn21 ZINC000013612456 562979603 /nfs/dbraw/zinc/97/96/03/562979603.db2.gz GJNZICWUBGSRDC-CQSZACIVSA-N 0 0 459.341 3.745 1 0 JHAFRN CCOC(=O)c1cn2ncnc(Nc3ccc(Br)c(C(=O)NOC)c3)c2c1C(C)C ZINC000013645255 562980620 /nfs/dbraw/zinc/98/06/20/562980620.db2.gz AYJHNMSIZGHINI-UHFFFAOYSA-N 0 0 476.331 3.827 1 0 JHAFRN COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1 ZINC000013647867 562980801 /nfs/dbraw/zinc/98/08/01/562980801.db2.gz AAIWEHICLXWDIS-UHFFFAOYSA-N 0 0 495.580 3.969 1 0 JHAFRN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1 ZINC000013657456 562982003 /nfs/dbraw/zinc/98/20/03/562982003.db2.gz KUVSQOBYZQQDQR-SFHVURJKSA-N 0 0 468.941 3.998 3 0 JHAFRN O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 ZINC000013673217 562982858 /nfs/dbraw/zinc/98/28/58/562982858.db2.gz UDUYCVOUOVCOFL-ZDUSSCGKSA-N 0 0 455.964 3.849 1 0 JHAFRN CCNC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000013732640 562985464 /nfs/dbraw/zinc/98/54/64/562985464.db2.gz XEZLUNNFRDYGIL-XMMPIXPASA-N 0 0 489.963 3.808 1 0 JHAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc3c(c2)OCO3)cc1 ZINC000013761507 562989964 /nfs/dbraw/zinc/98/99/64/562989964.db2.gz KRKNSARESAMDEE-AREMUKBSSA-N 0 0 460.438 3.551 1 0 JHAFRN CCN1c2ncc(CCc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 ZINC000013780559 562991885 /nfs/dbraw/zinc/99/18/85/562991885.db2.gz VECCARSSBYBIFI-UHFFFAOYSA-N 0 0 451.914 3.845 1 0 JHAFRN CCCCCC1=C(C(=O)OC)[C@@H](C(=O)OCC)N(S(=O)(=O)C(F)(F)F)c2ccccc21 ZINC000013814382 562996163 /nfs/dbraw/zinc/99/61/63/562996163.db2.gz RBQCNTBFTVCDAK-KRWDZBQOSA-N 0 0 463.474 3.795 3 0 JHAFRN CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)c4ccccc4C3=O)co2)CC1 ZINC000013817446 562996793 /nfs/dbraw/zinc/99/67/93/562996793.db2.gz QUFMDMYSYWGKMF-UHFFFAOYSA-N 0 0 460.534 3.580 1 0 JHAFRN Cc1nnc2n1-c1sc(/C=C/C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2 ZINC000013821399 562997658 /nfs/dbraw/zinc/99/76/58/562997658.db2.gz XXYRUVMJEYVQRW-VOTSOKGWSA-N 0 0 453.955 3.514 1 0 JHAFRN CCCCc1nn(-c2ccccc2N)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832651 562999870 /nfs/dbraw/zinc/99/98/70/562999870.db2.gz KRMMBTBPMGPMDD-UHFFFAOYSA-N 0 0 466.549 3.854 1 0 JHAFRN Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC[C@@H](O)CO)cc3)nc21 ZINC000013977188 563005058 /nfs/dbraw/zinc/00/50/58/563005058.db2.gz XCYATSRJUCZIJR-MRXNPFEDSA-N 0 0 486.359 3.811 1 0 JHAFRN CCNC(=O)c1noc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974892 563010203 /nfs/dbraw/zinc/01/02/03/563010203.db2.gz RNLVKRYMKWCANV-UHFFFAOYSA-N 0 0 451.523 3.564 1 0 JHAFRN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(CC(C)C)C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]2c1ccccc1 ZINC000015936653 563012203 /nfs/dbraw/zinc/01/22/03/563012203.db2.gz SNAATDOLMDQIDD-VLECTGLKSA-N 0 0 463.509 3.755 3 0 JHAFRN CCOc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 ZINC000015943025 563012557 /nfs/dbraw/zinc/01/25/57/563012557.db2.gz DNVVNIBDYZBXPP-UHFFFAOYSA-N 0 0 473.577 3.737 3 0 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/nfs/dbraw/zinc/99/25/95/562992595.db2.gz ZRCVYOLTPAJSLA-UBFVSLLYSA-N 0 0 455.562 3.644 1 0 JHAFRN CCOC(=O)[C@@H](CCCCn1cnc2c1NC=NC[C@@H]2O)Cc1cccc(Br)c1 ZINC000013807279 562995321 /nfs/dbraw/zinc/99/53/21/562995321.db2.gz XIRHWMQXMARTED-WMZOPIPTSA-N 0 0 463.376 3.725 1 0 JHAFRN CS(=O)(=O)N1Cc2cc(-c3ccncc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 ZINC000013813443 562995968 /nfs/dbraw/zinc/99/59/68/562995968.db2.gz FRGOPLSOHOTEEH-RUZDIDTESA-N 0 0 473.602 3.865 1 0 JHAFRN COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)N(C)C)cc32)cc1Cl ZINC000013834388 563001074 /nfs/dbraw/zinc/00/10/74/563001074.db2.gz UDCMFXADQVNQQM-UHFFFAOYSA-N 0 0 469.973 3.567 1 0 JHAFRN O=C(/C=C/N1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863683 563003540 /nfs/dbraw/zinc/00/35/40/563003540.db2.gz AGTPOONMTANNPL-VOTSOKGWSA-N 0 0 454.328 3.920 1 0 JHAFRN Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C ZINC000014955675 563007441 /nfs/dbraw/zinc/00/74/41/563007441.db2.gz FBJKGHHPAQJOII-SANMLTNESA-N 0 0 488.931 3.729 1 0 JHAFRN Cc1nc(C(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C[C@@H]2CCCO2)cs1 ZINC000019300761 563014685 /nfs/dbraw/zinc/01/46/85/563014685.db2.gz XEKRAWRKOJLQLA-NRFANRHFSA-N 0 0 484.597 3.921 1 0 JHAFRN CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 ZINC000020117347 563015776 /nfs/dbraw/zinc/01/57/76/563015776.db2.gz WTXRINIWIIDTEO-ZEQRLZLVSA-N 0 0 483.634 3.500 3 0 JHAFRN CC1CCN(c2c(=O)c(=O)c2NCC2CCC(C(=O)NCc3ccccc3Cl)CC2)CC1 ZINC000020418496 563016160 /nfs/dbraw/zinc/01/61/60/563016160.db2.gz NCTTVJIRZAMFPU-UHFFFAOYSA-N 0 0 458.002 3.707 3 0 JHAFRN Cc1nc2cc(OC[C@@H](O)CN3[C@H](C)CN(CC(=O)Nc4c(C)cccc4C)C[C@H]3C)ccc2s1 ZINC000022453404 563017075 /nfs/dbraw/zinc/01/70/75/563017075.db2.gz CLUUSUWGUDICIK-SJBKTWHCSA-N 0 0 496.677 3.995 1 0 JHAFRN C=CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1 ZINC000022933305 563018689 /nfs/dbraw/zinc/01/86/89/563018689.db2.gz QHCZSHHKZDDCEC-MSKIIMLESA-N 0 0 473.573 3.611 1 0 JHAFRN O=C1CC[C@](c2ccccc2)(C2CCN(Cc3cccc(I)c3)CC2)C(=O)N1 ZINC000026006625 563021601 /nfs/dbraw/zinc/02/16/01/563021601.db2.gz CIFOARNLFNECDI-QHCPKHFHSA-N 0 0 488.369 3.878 1 0 JHAFRN COc1ccc2cc([C@@H]3[C@H](OC(C)=O)C(=O)N3c3cc(OC)c(OC)c(OC)c3)ccc2c1 ZINC000026169652 563023241 /nfs/dbraw/zinc/02/32/41/563023241.db2.gz VQOFHADONFVRNZ-VWNXMTODSA-N 0 0 451.475 3.894 1 0 JHAFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCN1C(=O)c1c[nH]c2ccccc12 ZINC000026184680 563024002 /nfs/dbraw/zinc/02/40/02/563024002.db2.gz YJLLJFRDKHNOBT-KAYWLYCHSA-N 0 0 494.595 3.769 1 0 JHAFRN CC[C@H](C)C[C@H](NC(=O)[C@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(=O)OC(C)(C)C ZINC000026251396 563024452 /nfs/dbraw/zinc/02/44/52/563024452.db2.gz AAKUIDMTYIZWAR-YUXAGFNASA-N 0 0 460.615 3.995 1 0 JHAFRN CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)N(COC(=O)C(C)(C)C)C1=N2)C1CCCCC1 ZINC000026264233 563024796 /nfs/dbraw/zinc/02/47/96/563024796.db2.gz BHLGGZNIHLIJNR-UHFFFAOYSA-N 0 0 498.624 3.829 1 0 JHAFRN CCOC(=O)C1=C(COCc2nnnn2C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026475032 563028161 /nfs/dbraw/zinc/02/81/61/563028161.db2.gz LFCAENPJVQGDRL-STIUTOJCSA-N 0 0 496.351 3.525 1 0 JHAFRN Cc1cccc(CC[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1 ZINC000026494685 563028698 /nfs/dbraw/zinc/02/86/98/563028698.db2.gz KDXMWIZHCFDNIO-OIBXWCBGSA-N 0 0 453.583 3.529 1 0 JHAFRN CN(CCC1CC[NH2+]CC1)C(=O)c1ccc2c(c1)C[C@@H](CC(=O)[O-])C(=O)N(CCC(C)(C)C)C2 ZINC000026502255 563029237 /nfs/dbraw/zinc/02/92/37/563029237.db2.gz ZPUDEDYAGNPIDY-QHCPKHFHSA-N 0 0 471.642 3.560 1 0 JHAFRN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C ZINC000026977468 563038572 /nfs/dbraw/zinc/03/85/72/563038572.db2.gz YNNURTVKPVJVEI-CDSWCQBOSA-N 0 0 455.378 3.736 1 0 JHAFRN COC(=O)COc1cccn2c(Cc3cccc4ccccc43)c(C3CC3)c(C(=O)C(N)=O)c12 ZINC000027188521 563040986 /nfs/dbraw/zinc/04/09/86/563040986.db2.gz MHHFPYRBROXXLV-UHFFFAOYSA-N 0 0 456.498 3.781 1 0 JHAFRN CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1O ZINC000027520610 563044867 /nfs/dbraw/zinc/04/48/67/563044867.db2.gz MNHSKPTYDJCZFV-YADHBBJMSA-N 0 0 455.507 3.662 1 0 JHAFRN CNC(=O)N1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027994761 563054078 /nfs/dbraw/zinc/05/40/78/563054078.db2.gz VSCLPVCMHBLNNY-AFMDSPMNSA-N 0 0 496.055 3.509 1 0 JHAFRN COC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000314 563054289 /nfs/dbraw/zinc/05/42/89/563054289.db2.gz GOGQMUMPNFMTOZ-AREMUKBSSA-N 0 0 497.039 3.936 1 0 JHAFRN CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccc[n+]([O-])c1 ZINC000027999906 563054304 /nfs/dbraw/zinc/05/43/04/563054304.db2.gz SNYWYEYCQBGNEX-RUZDIDTESA-N 0 0 477.008 3.678 1 0 JHAFRN CC(C)(C)OC(=O)N[C@H](CCCC[NH3+])C(=O)Nc1ccc(C(=O)[O-])c(-c2ccc(O)cc2)c1 ZINC000028013425 563054896 /nfs/dbraw/zinc/05/48/96/563054896.db2.gz IEGVVPMHLUNAHS-HXUWFJFHSA-N 0 0 457.527 3.718 1 0 JHAFRN CCCCn1c2nc(C)n(S(=O)(=O)c3cccc4ccccc43)c2c(=O)n(CCCC)c1=O ZINC000028240288 563058607 /nfs/dbraw/zinc/05/86/07/563058607.db2.gz DNZJLPPPVKHACC-UHFFFAOYSA-N 0 0 468.579 3.659 1 0 JHAFRN Nc1cc(NC[C@H]2CCCN2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn21 ZINC000028390643 563063606 /nfs/dbraw/zinc/06/36/06/563063606.db2.gz OVBISXQVTDTWSX-GFCCVEGCSA-N 0 0 459.341 3.745 1 0 JHAFRN CN1C(=O)C[C@H](c2ccc(NS(C)(=O)=O)cc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1 ZINC000028468740 563065129 /nfs/dbraw/zinc/06/51/29/563065129.db2.gz BOKCXJYTRCNNLI-YSZBQJHXSA-N 0 0 456.589 3.835 1 0 JHAFRN Cc1ccc(C(=O)N2CCCN2C(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1C ZINC000028524972 563067392 /nfs/dbraw/zinc/06/73/92/563067392.db2.gz YSIPAFNPSBRQJN-DHIUTWEWSA-N 0 0 457.530 3.662 1 0 JHAFRN CC(C)CCn1c(Cn2c3ccccc3n(CCCCc3nn[nH]n3)c2=O)nc2ccccc21 ZINC000028569949 563070579 /nfs/dbraw/zinc/07/05/79/563070579.db2.gz RQBDCJRIFJHGMP-UHFFFAOYSA-N 0 0 458.570 3.783 1 0 JHAFRN COc1ccc2nccc(-n3cc4c(n3)C[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2c1 ZINC000028703222 563074849 /nfs/dbraw/zinc/07/48/49/563074849.db2.gz WMHNRLDGSOAWIA-KRWDZBQOSA-N 0 0 485.569 3.761 1 0 JHAFRN O=C(CNS(=O)(=O)c1cccc2ccccc21)N1CCN(c2cccc3ccccc32)CC1 ZINC000028705182 563075393 /nfs/dbraw/zinc/07/53/93/563075393.db2.gz KUPKCQVUVVZTIY-UHFFFAOYSA-N 0 0 459.571 3.620 1 0 JHAFRN COc1ccc(Cc2cc(C3CCN(C(=O)Cc4ccc(OC)c(OC)c4)CC3)nc(N)n2)cc1 ZINC000028759725 563078048 /nfs/dbraw/zinc/07/80/48/563078048.db2.gz MSLUBFZPOZVQMC-UHFFFAOYSA-N 0 0 476.577 3.624 1 0 JHAFRN CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000028822869 563081355 /nfs/dbraw/zinc/08/13/55/563081355.db2.gz RTMFXQXENIODOP-PIBDYAPNSA-N 0 0 462.594 3.507 1 0 JHAFRN O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1 ZINC000028822901 563081435 /nfs/dbraw/zinc/08/14/35/563081435.db2.gz LWBKTNMGKROONT-LEWJYISDSA-N 0 0 450.926 3.964 1 0 JHAFRN C[C@@H]1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(cc(N(C)S(C)(=O)=O)c2)CC1 ZINC000028824415 563081931 /nfs/dbraw/zinc/08/19/31/563081931.db2.gz LLKXCBKWDZOBGU-IQGLISFBSA-N 0 0 458.624 3.601 1 0 JHAFRN CCCCOc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O ZINC000028894329 563085492 /nfs/dbraw/zinc/08/54/92/563085492.db2.gz YEGMMGVEFHOTOW-MRXNPFEDSA-N 0 0 499.416 3.678 1 0 JHAFRN [NH3+][C@H](CCCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1)C(=O)[O-] ZINC000028897259 563085821 /nfs/dbraw/zinc/08/58/21/563085821.db2.gz VZPKWLYKBRDPJY-OAHLLOKOSA-N 0 0 474.542 3.552 1 0 JHAFRN CN(Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(F)cc1)c2=O)C[C@H](O)c1ccc(F)cc1 ZINC000028901430 563086186 /nfs/dbraw/zinc/08/61/86/563086186.db2.gz MXMYSZAOCNDKMW-QHCPKHFHSA-N 0 0 497.567 3.974 1 0 JHAFRN CN(Cc1cc2c(s1)n(C)cc(C(=O)NCc1cccc(Cl)c1)c2=O)C[C@@H](O)c1cccnc1 ZINC000028901467 563086213 /nfs/dbraw/zinc/08/62/13/563086213.db2.gz RAFLOELWWHKANY-JOCHJYFZSA-N 0 0 497.020 3.744 1 0 JHAFRN CCCCn1c(=O)c2ccc(OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000029051097 563093020 /nfs/dbraw/zinc/09/30/20/563093020.db2.gz YJVNUQUHBWRFGG-UHFFFAOYSA-N 0 0 455.522 3.902 1 0 JHAFRN COc1ccc(Cc2noc(NC(=O)c3noc4c3C[C@H](C(C)(C)C)CC4)c2C(N)=O)cc1 ZINC000029054332 563093370 /nfs/dbraw/zinc/09/33/70/563093370.db2.gz RFPFQVUGBKWZBW-CQSZACIVSA-N 0 0 452.511 3.764 1 0 JHAFRN O=C(N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 ZINC000029057107 563093678 /nfs/dbraw/zinc/09/36/78/563093678.db2.gz HJMXVPPJJMSWFO-NRFANRHFSA-N 0 0 460.361 3.799 1 0 in-vivo JHAFRN CCCn1c2[nH]c(-c3cc(C)n(CC(=O)Nc4cccc5ccccc54)n3)nc2c(=O)n(CCC)c1=O ZINC000029060679 563093880 /nfs/dbraw/zinc/09/38/80/563093880.db2.gz FGNXIPSEQZXSOB-UHFFFAOYSA-N 0 0 499.575 3.670 1 0 JHAFRN COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F ZINC000029129958 563096840 /nfs/dbraw/zinc/09/68/40/563096840.db2.gz KAHCIMNMSZPRHI-OAHLLOKOSA-N 0 0 494.894 3.732 1 0 JHAFRN 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CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 ZINC000040848150 563149538 /nfs/dbraw/zinc/14/95/38/563149538.db2.gz SYJDPRRCGWWXSV-UHFFFAOYSA-N 0 0 460.522 3.994 1 0 JHAFRN CC(C)[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1 ZINC000040862202 563150241 /nfs/dbraw/zinc/15/02/41/563150241.db2.gz SUWSFRSFEFENNE-NRFANRHFSA-N 0 0 499.036 3.880 1 0 JHAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(C)c4ccoc4cc3[C@@]12C ZINC000040866708 563151206 /nfs/dbraw/zinc/15/12/06/563151206.db2.gz XOTNHMCJXKGKCN-RPEQPCMISA-N 0 0 472.534 3.511 1 0 biogenic,in-vitro JHAFRN COc1ccc(N(C(=O)c2occc2Cl)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 ZINC000040892834 563153454 /nfs/dbraw/zinc/15/34/54/563153454.db2.gz VDSCLGPCJYTMEO-SZNDQCEHSA-N 0 0 490.915 3.974 1 0 JHAFRN O=C(CCn1ncc2cc3c(cc21)ncnc3Nc1cccc(Br)c1)N1CCOCC1 ZINC000040914225 563155093 /nfs/dbraw/zinc/15/50/93/563155093.db2.gz FDIMPGSLAVLRLE-UHFFFAOYSA-N 0 0 481.354 3.735 1 0 JHAFRN Cc1cc(N2CCC(O)CC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000040934146 563157262 /nfs/dbraw/zinc/15/72/62/563157262.db2.gz MFFQPYYPGSJIDM-JOCHJYFZSA-N 0 0 493.995 3.987 1 0 JHAFRN CNC(=O)OCc1c(COC(=O)NC)c(-c2cc(OC)c(OC)c(OC)c2)n2c1Cc1ccccc1-2 ZINC000043021433 563165032 /nfs/dbraw/zinc/16/50/32/563165032.db2.gz NBHTUUAPHCLNQT-UHFFFAOYSA-N 0 0 495.532 3.786 1 0 JHAFRN COc1ccc(C(=O)Nc2ncc([C@H](O)c3cccc(C(F)(F)F)c3)s2)cc1OCCO ZINC000043059144 563165569 /nfs/dbraw/zinc/16/55/69/563165569.db2.gz HDBOHAFZZFIARA-GOSISDBHSA-N 0 0 468.453 3.876 1 0 JHAFRN COc1cccc(Cc2cc(C)nn(CCNC(=O)Nc3ccc(Br)cc3)c2=O)c1 ZINC000043060225 563165646 /nfs/dbraw/zinc/16/56/46/563165646.db2.gz PTCWAOJMJFBXHJ-UHFFFAOYSA-N 0 0 471.355 3.735 1 0 JHAFRN CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC ZINC000043100694 563167088 /nfs/dbraw/zinc/16/70/88/563167088.db2.gz YGDVMSPWZQHNMB-NEQMZLFVSA-N 0 0 486.576 3.980 1 0 in-vitro JHAFRN Cn1c2c(cnn2-c2c(F)cccc2F)c(Nc2cc(C(=O)NC3CC3)ccc2F)cc1=O 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563184362 /nfs/dbraw/zinc/18/43/62/563184362.db2.gz GIBJQQCXRXNHAB-UHFFFAOYSA-N 0 0 453.564 3.854 1 0 JHAFRN O=C(c1ccc2ccccc2c1)N1CCO[C@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045319985 563187910 /nfs/dbraw/zinc/18/79/10/563187910.db2.gz HJTOUYVFHUQUBN-JOCHJYFZSA-N 0 0 464.529 3.922 1 0 JHAFRN Cc1cc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN32)ccc1F ZINC000045354013 563192108 /nfs/dbraw/zinc/19/21/08/563192108.db2.gz GQUMSSPCFQPAMJ-KRWDZBQOSA-N 0 0 485.581 3.807 1 0 JHAFRN O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1 ZINC000045367080 563193228 /nfs/dbraw/zinc/19/32/28/563193228.db2.gz IDSPRFFWTZLWAJ-UHFFFAOYSA-N 0 0 456.364 3.593 1 0 JHAFRN Cc1cccc(CSc2nc3cc(Cl)c(Cl)cc3n2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000049031899 563197934 /nfs/dbraw/zinc/19/79/34/563197934.db2.gz XFHMVSHTEOTFNB-MKXGPGLRSA-N 0 0 455.363 3.555 1 0 JHAFRN C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000049037362 563199177 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FVWWZRAFACOECR-PKTZIBPZSA-N 0 0 476.548 3.554 1 0 JHAFRN O=C(COc1cccc(F)c1C(=O)N1CC[C@H](c2ccccc2)C1)N[C@H](CO)Cc1ccccc1 ZINC000049071663 563201365 /nfs/dbraw/zinc/20/13/65/563201365.db2.gz FVWWZRAFACOECR-GOTSBHOMSA-N 0 0 476.548 3.554 1 0 JHAFRN CCOc1ccc(C(=O)N[C@@H](C)CNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1 ZINC000049071738 563201417 /nfs/dbraw/zinc/20/14/17/563201417.db2.gz QTHWFPCLJROSJA-HNNXBMFYSA-N 0 0 460.456 3.838 1 0 JHAFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCN(Cc3ccc(C(C)C)cc(O)c3=O)CC1)O2 ZINC000049088953 563201779 /nfs/dbraw/zinc/20/17/79/563201779.db2.gz OSFVPJIVNYZLSH-LJAQVGFWSA-N 0 0 494.632 3.935 1 0 JHAFRN COc1cccc(CN(Cc2ccc(-c3nn[nH]n3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000049089818 563201999 /nfs/dbraw/zinc/20/19/99/563201999.db2.gz GXYNUXVPMVQMNM-UHFFFAOYSA-N 0 0 469.954 3.920 1 0 JHAFRN O=C(Nc1n[nH]c2c1CN(C(=O)c1ccccn1)C2)c1cc2c(c(OCc3ccccc3)c1)OCO2 ZINC000053298551 563205744 /nfs/dbraw/zinc/20/57/44/563205744.db2.gz YMNBVRYTSVKPGM-UHFFFAOYSA-N 0 0 483.484 3.521 1 0 JHAFRN COC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1 ZINC000058540884 563207087 /nfs/dbraw/zinc/20/70/87/563207087.db2.gz FVUMKUISMZMAIP-UHFFFAOYSA-N 0 0 478.553 3.786 1 0 JHAFRN CC(=O)O[C@@]1(C)[C@@H](COC(=O)c2ccccc2)O[C@H](n2cnc3c2ncnc3NC2CCC2)[C@]1(C)F ZINC000058592279 563208211 /nfs/dbraw/zinc/20/82/11/563208211.db2.gz GLVJXSCHESMXAV-DNQHQPOYSA-N 0 0 497.527 3.595 1 0 JHAFRN Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccc2c(c1)OCO2 ZINC000061906054 563210404 /nfs/dbraw/zinc/21/04/04/563210404.db2.gz FCCSGWDCTUMRHR-UHFFFAOYSA-N 0 0 450.438 3.944 3 0 JHAFRN COc1cc(CCC(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O ZINC000085632449 291512001 /nfs/dbraw/zinc/51/20/01/291512001.db2.gz YZOBCXDDEKMNLA-GBXCKJPGSA-N 0 0 452.527 3.583 1 0 biogenic,in-vitro JHAFRN COc1cc([C@@H]2CC(=O)O[C@H](C[C@H](CCc3cc(OC)c(O)c(OC)c3)OC(C)=O)C2)ccc1O ZINC000085493359 291512057 /nfs/dbraw/zinc/51/20/57/291512057.db2.gz LPMLFOGPKWOZRU-UFYCRDLUSA-N 0 0 488.533 3.867 1 0 biogenic,in-vitro 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FGXGWBUYAAWZNV-CAFNMNIRSA-N 0 0 498.023 3.532 1 0 JHAFRN Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1Cl ZINC000004128018 525210098 /nfs/dbraw/zinc/21/00/98/525210098.db2.gz KGPVADUPMQLQPN-XGVVWFOMSA-N 0 0 486.012 3.595 1 0 JHAFRN COc1ccccc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1 ZINC000001368670 562919983 /nfs/dbraw/zinc/91/99/83/562919983.db2.gz QHRLIQVZSCVBLO-UHFFFAOYSA-N 0 0 463.607 3.686 3 0 JHAFRN COC(=O)[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000001620618 562921674 /nfs/dbraw/zinc/92/16/74/562921674.db2.gz NSKIGJAJCKPNME-ONVAFCAISA-N 0 0 481.376 3.621 1 0 JHAFRN CC[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N12 ZINC000001656446 562922692 /nfs/dbraw/zinc/92/26/92/562922692.db2.gz KCEWFCSNNHGHDJ-UFYCRDLUSA-N 0 0 454.571 3.566 1 0 JHAFRN O=C(c1cccs1)N(C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000001659460 562922907 /nfs/dbraw/zinc/92/29/07/562922907.db2.gz BGCGRWUOUKEQKV-UHFFFAOYSA-N 0 0 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CC(C)Oc1ccccc1N1CCN(Cc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000013779672 562991574 /nfs/dbraw/zinc/99/15/74/562991574.db2.gz XSDARYRXXMUVBS-UHFFFAOYSA-N 0 0 457.640 3.971 1 0 JHAFRN CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3C(=O)CC4(CCCC4)CC3=O)co2)CC1 ZINC000013817449 562996802 /nfs/dbraw/zinc/99/68/02/562996802.db2.gz TXCOHHYQPMKABG-UHFFFAOYSA-N 0 0 480.609 3.993 1 0 JHAFRN O=c1c2cccn2c2cccc(F)c2n1CCNC(=S)Nc1ccc(Br)cn1 ZINC000013861555 563002478 /nfs/dbraw/zinc/00/24/78/563002478.db2.gz CAGLBGYLRFBUID-UHFFFAOYSA-N 0 0 460.332 3.537 1 0 JHAFRN C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCOC1 ZINC000014971949 563009791 /nfs/dbraw/zinc/00/97/91/563009791.db2.gz KCZCASKMAMEQLV-CDXJDZJCSA-N 0 0 485.547 3.994 1 0 JHAFRN CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C ZINC000015936675 563012241 /nfs/dbraw/zinc/01/22/41/563012241.db2.gz WBYOTMDLFSMNOV-QHYAIYAISA-N 0 0 470.909 3.819 3 0 JHAFRN Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2Br)c1=O 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CN(C)c1ccc(CC(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccc5c(c4)OCO5)no3)C2)cc1 ZINC000061895482 563209663 /nfs/dbraw/zinc/20/96/63/563209663.db2.gz FHPOIGHZQGYJAY-GOSISDBHSA-N 0 0 476.533 3.670 3 0 JHAFRN COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2ccc3c(c2)OCCO3)sc1=O ZINC000061904980 563210210 /nfs/dbraw/zinc/21/02/10/563210210.db2.gz ROYUAIOWJGUBKL-UHFFFAOYSA-N 0 0 460.939 3.630 3 0 JHAFRN COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 ZINC000061907112 563210559 /nfs/dbraw/zinc/21/05/59/563210559.db2.gz XLYIDFYLKXYQTR-NRFANRHFSA-N 0 0 473.526 3.668 3 0 JHAFRN Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1ccc(S(C)(=O)=O)cc1 ZINC000061908746 563210783 /nfs/dbraw/zinc/21/07/83/563210783.db2.gz YFWJKYOFQNYSGV-UHFFFAOYSA-N 0 0 485.414 3.907 3 0 JHAFRN COCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)c2ccccc2)CC(C(=O)N(C)C)=C1C ZINC000061920986 563210863 /nfs/dbraw/zinc/21/08/63/563210863.db2.gz YVGHNMWUYUTSLV-QHCPKHFHSA-N 0 0 477.605 3.530 3 0 JHAFRN CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@H]31 ZINC000100778297 571827214 /nfs/dbraw/zinc/82/72/14/571827214.db2.gz QUTATOGBENCRSS-KAASVQPESA-N 0 0 454.519 3.926 1 0 endogenous,in-man JHAFRN CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(c2nn[nH]n2)(C4)C3)C[C@@H]1COc1ccc(C(F)(F)F)cn1 ZINC000036286269 581091441 /nfs/dbraw/zinc/09/14/41/581091441.db2.gz JIPIIKUPMSVLEL-WBZSGIPQSA-N 0 0 490.530 3.623 1 0 JHAFRN COc1cc([C@@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OCCCO)c1O ZINC000085567639 291512509 /nfs/dbraw/zinc/51/25/09/291512509.db2.gz RBAAMXJGXCIJQM-IDISGSTGSA-N 0 0 494.540 3.851 1 0 biogenic,in-vitro JHAFRN CCOC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000008680302 194475195 /nfs/dbraw/zinc/47/51/95/194475195.db2.gz IJFABIMVNSZVEA-CLJLJLNGSA-N 0 0 488.540 3.868 3 0 JHAFRN CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)cc2C[C@@H]1C ZINC000009430620 194774885 /nfs/dbraw/zinc/77/48/85/194774885.db2.gz BMNJIQXASJVPIR-GBTPPMEVSA-N 0 0 489.682 3.764 1 0 JHAFRN CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@H]2CCCC[C@H]2C)cc1 ZINC000033712393 519837743 /nfs/dbraw/zinc/83/77/43/519837743.db2.gz PMWWZXZCGZKVKZ-WPGUEANXSA-N 0 0 491.632 3.756 1 0 JHAFRN Cc1nc2ccn(Cc3ccccc3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2F)CC1 ZINC000008605784 527181323 /nfs/dbraw/zinc/18/13/23/527181323.db2.gz FZEGBDGITRHODT-UHFFFAOYSA-N 0 0 456.521 3.855 1 0 JHAFRN CC(=O)O[C@H]1/C=C\[C@@](C)(O)C[C@@H](C)C/C=C/[C@@H]2[C@@H](O)C(C)=C(C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]321 ZINC000014953943 560098348 /nfs/dbraw/zinc/09/83/48/560098348.db2.gz WFSYATBEJTUDQA-CTGNPKCWSA-N 0 0 493.644 3.882 1 0 endogenous,in-man JHAFRN CCCCn1c2cn(S(=O)(=O)c3cc(Cl)c(Cl)s3)nc2c(=O)n(CCCC)c1=O ZINC000001549401 562921117 /nfs/dbraw/zinc/92/11/17/562921117.db2.gz SGVOPRAUQZUVOG-UHFFFAOYSA-N 0 0 479.411 3.565 1 0 JHAFRN Cc1nc2cc(OC[C@H](O)CN3[C@@H](C)CN(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1 ZINC000000596439 562918322 /nfs/dbraw/zinc/91/83/22/562918322.db2.gz CLUUSUWGUDICIK-JAXLGGSGSA-N 0 0 496.677 3.995 1 0 JHAFRN CCOc1ccc(N(CC)S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1 ZINC000003662162 562927737 /nfs/dbraw/zinc/92/77/37/562927737.db2.gz PCNBFNKMVBRFKD-UHFFFAOYSA-N 0 0 467.385 3.972 1 0 JHAFRN COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@H]([NH3+])Cc2c(C)cc(O)cc2C)[C@H](C(=O)[O-])C3)cc1 ZINC000003982719 562931488 /nfs/dbraw/zinc/93/14/88/562931488.db2.gz CGEAURAKLLDRQE-FTJBHMTQSA-N 0 0 474.557 3.593 1 0 JHAFRN O=C(CNC(=O)c1ccco1)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 ZINC000004092279 562932238 /nfs/dbraw/zinc/93/22/38/562932238.db2.gz SDSBDRMABSGERB-XMMPIXPASA-N 0 0 460.534 3.628 3 0 JHAFRN Cc1nn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2c3ccccc3sc21 ZINC000008587689 562941233 /nfs/dbraw/zinc/94/12/33/562941233.db2.gz URKRMWBXYPPRJJ-UHFFFAOYSA-N 0 0 452.967 3.922 1 0 JHAFRN CCOC(=O)[C@H]1CCCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)C1 ZINC000008595786 562944135 /nfs/dbraw/zinc/94/41/35/562944135.db2.gz TWNJZOHBLRGVLQ-SFHVURJKSA-N 0 0 472.545 3.601 1 0 JHAFRN O=C(c1ccc2[nH]ccc2c1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 ZINC000011815790 562957750 /nfs/dbraw/zinc/95/77/50/562957750.db2.gz DTNKKTPMXWXWIB-UHFFFAOYSA-N 0 0 467.573 3.920 1 0 JHAFRN CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C ZINC000012477499 562960190 /nfs/dbraw/zinc/96/01/90/562960190.db2.gz SUYHNOHTOZLJQT-QHYAIYAISA-N 0 0 470.909 3.819 3 0 JHAFRN Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 ZINC000013454730 562965000 /nfs/dbraw/zinc/96/50/00/562965000.db2.gz LRBIOTSODMGLHL-URXFXBBRSA-N 0 0 476.581 3.843 3 0 JHAFRN CCCCn1c2nn(S(=O)(=O)c3cc(Cl)c(Cl)s3)cc2c(=O)n(CCCC)c1=O ZINC000013473887 562966444 /nfs/dbraw/zinc/96/64/44/562966444.db2.gz VEOCXPFCGCECRI-UHFFFAOYSA-N 0 0 479.411 3.565 1 0 JHAFRN Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(N)=[NH2+])c3)cc2)C(=O)[O-])c(C)c1 ZINC000013488342 562968243 /nfs/dbraw/zinc/96/82/43/562968243.db2.gz JFDLROYLPHDXTE-QFIPXVFZSA-N 0 0 480.590 3.558 1 0 JHAFRN COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 ZINC000013491656 562969596 /nfs/dbraw/zinc/96/95/96/562969596.db2.gz URPLNKAYRLRCGE-UHFFFAOYSA-N 0 0 489.576 3.755 1 0 JHAFRN COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn32)cc1 ZINC000013494000 562970433 /nfs/dbraw/zinc/97/04/33/562970433.db2.gz GJFVCSIWUJNFMJ-UHFFFAOYSA-N 0 0 450.484 3.646 1 0 JHAFRN COc1ccc(Cl)cc1N1CCN(CCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1 ZINC000013558470 562974389 /nfs/dbraw/zinc/97/43/89/562974389.db2.gz NEOHSJQWGLMTFM-UHFFFAOYSA-N 0 0 479.968 3.844 1 0 JHAFRN CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O ZINC000013604625 562978580 /nfs/dbraw/zinc/97/85/80/562978580.db2.gz MNHSKPTYDJCZFV-FCHUYYIVSA-N 0 0 455.507 3.662 1 0 JHAFRN CCOC(=O)NCCOc1ccc(CNC(=S)NCCc2ccc(Cl)cc2)cc1OC ZINC000013605014 562978677 /nfs/dbraw/zinc/97/86/77/562978677.db2.gz KREDYOFTCBCQHD-UHFFFAOYSA-N 0 0 466.003 3.680 1 0 JHAFRN CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3ccc(OC)cc3)=NO2)=C1c1ccc(OC)cc1 ZINC000013648852 562980920 /nfs/dbraw/zinc/98/09/20/562980920.db2.gz LNAJMUVAOKFHKG-OAQYLSRUSA-N 0 0 469.563 3.692 1 0 JHAFRN CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1 ZINC000013657062 562981952 /nfs/dbraw/zinc/98/19/52/562981952.db2.gz KBERIYGEKPLRHZ-RXVVDRJESA-N 0 0 462.550 3.789 3 0 JHAFRN COc1ccc([C@H](CCN2CCOCC2)c2c(OC)cc(OC)c3c(C)cc(=O)oc32)cc1 ZINC000013661046 562982280 /nfs/dbraw/zinc/98/22/80/562982280.db2.gz MCDMHGWPNPQULY-FQEVSTJZSA-N 0 0 453.535 3.981 3 0 JHAFRN CCCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013758782 562989113 /nfs/dbraw/zinc/98/91/13/562989113.db2.gz OBTGJZLEVCWWLN-UHFFFAOYSA-N 0 0 498.653 3.887 1 0 JHAFRN COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)cc(OC)c2)cc1 ZINC000013761505 562989947 /nfs/dbraw/zinc/98/99/47/562989947.db2.gz DJUNTHAWPBMJGJ-HHHXNRCGSA-N 0 0 476.481 3.840 1 0 JHAFRN Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)C[NH3+])cc2-c2ccc(CC(C)C)cc2)c1C ZINC000013782459 562992552 /nfs/dbraw/zinc/99/25/52/562992552.db2.gz PXNZUHVECWMTOA-UHFFFAOYSA-N 0 0 456.568 3.855 1 0 JHAFRN CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(C)C ZINC000013798137 562993500 /nfs/dbraw/zinc/99/35/00/562993500.db2.gz FARRCGIVYFCGFY-MQFRRQCYSA-N 0 0 455.684 3.540 1 0 JHAFRN COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)c3ccno3)c(C)n(CCN3CCOCC3)c21 ZINC000013817300 562996692 /nfs/dbraw/zinc/99/66/92/562996692.db2.gz FMHDIQUVOVEVPM-QHCPKHFHSA-N 0 0 488.588 3.992 1 0 JHAFRN CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NC(=O)C(F)(F)F)ccc3[nH]2)CC1 ZINC000013827416 562998647 /nfs/dbraw/zinc/99/86/47/562998647.db2.gz IQWZRCANSWEHQR-UHFFFAOYSA-N 0 0 474.487 3.846 1 0 JHAFRN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NS(C)(=O)=O ZINC000013832863 563000173 /nfs/dbraw/zinc/00/01/73/563000173.db2.gz VSMVTWJLIXGKTO-UHFFFAOYSA-N 0 0 463.567 3.717 1 0 JHAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1 ZINC000013833703 563000587 /nfs/dbraw/zinc/00/05/87/563000587.db2.gz XKHFYMXHVSZNOX-YADHBBJMSA-N 0 0 468.550 3.535 1 0 JHAFRN O=C([C@@H]1COc2ccc(O)cc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013864774 563004021 /nfs/dbraw/zinc/00/40/21/563004021.db2.gz IEAKJRQVQSJMIN-DEOSSOPVSA-N 0 0 466.484 3.744 1 0 JHAFRN O=C([C@H]1COc2ccc(O)cc2O1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013864775 563004023 /nfs/dbraw/zinc/00/40/23/563004023.db2.gz IEAKJRQVQSJMIN-XMMPIXPASA-N 0 0 466.484 3.744 1 0 JHAFRN CCOC(=O)[C@@H]1[C@H]2COc3cc(OC)ccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C ZINC000015936671 563012200 /nfs/dbraw/zinc/01/22/00/563012200.db2.gz WBYOTMDLFSMNOV-CWMLTSOLSA-N 0 0 470.909 3.819 3 0 JHAFRN CC1(C)O[C@@H]2O[C@H](COC(=O)C(c3ccccc3)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000017187672 563013581 /nfs/dbraw/zinc/01/35/81/563013581.db2.gz MOXSXHMCWBNCEC-XCHBDBKASA-N 0 0 454.519 3.758 1 0 JHAFRN CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 ZINC000019499615 563015024 /nfs/dbraw/zinc/01/50/24/563015024.db2.gz BUHIYDXAHHIEOH-DEOSSOPVSA-N 0 0 471.609 3.880 1 0 JHAFRN CN1CCN(C(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575983 563016252 /nfs/dbraw/zinc/01/62/52/563016252.db2.gz CKUWHQIKERGMNN-UHFFFAOYSA-N 0 0 489.567 3.653 1 0 JHAFRN COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930664 563018336 /nfs/dbraw/zinc/01/83/36/563018336.db2.gz YMYZKGIHGMHZDL-WCABUNDNSA-N 0 0 463.578 3.536 1 0 JHAFRN O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@H](c1ccccc1Cl)N1CCOCC1 ZINC000025940469 563020646 /nfs/dbraw/zinc/02/06/46/563020646.db2.gz NVZZXTOSSAESJJ-IBGZPJMESA-N 0 0 477.352 3.650 3 0 JHAFRN C/C(=C(/F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2ncnc(N)c2c1 ZINC000026179745 563023823 /nfs/dbraw/zinc/02/38/23/563023823.db2.gz QONBQPBZXCABLB-HMAPJEAMSA-N 0 0 477.521 3.866 1 0 JHAFRN NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1CCC(F)(F)CC1 ZINC000026270672 563025086 /nfs/dbraw/zinc/02/50/86/563025086.db2.gz QTCYVAWHPQECQX-APTRMMRNSA-N 0 0 496.558 3.649 1 0 JHAFRN CCN1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026376386 563026212 /nfs/dbraw/zinc/02/62/12/563026212.db2.gz NYGVMFLFMGJQCG-NOZRDPDXSA-N 0 0 454.565 3.917 1 0 JHAFRN CCOC(=O)C1=C(COC[C@@](C)(O)CO)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026480246 563028268 /nfs/dbraw/zinc/02/82/68/563028268.db2.gz HZQOMUFDPLLZFN-WNIOTEMVSA-N 0 0 488.364 3.545 1 0 JHAFRN CC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)[O-] ZINC000026973640 563038458 /nfs/dbraw/zinc/03/84/58/563038458.db2.gz JUASDDPTEREPES-VJBWXMMDSA-N 0 0 453.583 3.610 1 0 JHAFRN [NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2C(F)(F)F)C1 ZINC000027525639 563045477 /nfs/dbraw/zinc/04/54/77/563045477.db2.gz CTAUBCHRUVBGIV-JTQLQIEISA-N 0 0 471.357 3.662 1 0 JHAFRN 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/nfs/dbraw/zinc/20/84/46/563208446.db2.gz QUDRACQNWGVLMK-UHFFFAOYSA-N 0 0 470.552 3.824 1 0 JHAFRN CN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 ZINC000059050422 563208703 /nfs/dbraw/zinc/20/87/03/563208703.db2.gz FLWYTHWMIDUSGM-LJQANCHMSA-N 0 0 451.611 3.841 1 0 JHAFRN CN(CCCC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 ZINC000059050433 563208774 /nfs/dbraw/zinc/20/87/74/563208774.db2.gz YUFKTQXVRFYANQ-LJQANCHMSA-N 0 0 457.590 3.648 1 0 JHAFRN CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc1 ZINC000061902569 563209988 /nfs/dbraw/zinc/20/99/88/563209988.db2.gz KCKNPDZXILBPBY-IBGZPJMESA-N 0 0 464.497 3.722 3 0 JHAFRN O=C(NCc1ccccc1)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc43)C2)on1 ZINC000061907366 563210650 /nfs/dbraw/zinc/21/06/50/563210650.db2.gz BDYZWXILYKKHDB-HXUWFJFHSA-N 0 0 476.558 3.721 3 0 JHAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCc2cccs2)C1 ZINC000061921528 563211055 /nfs/dbraw/zinc/21/10/55/563211055.db2.gz 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/nfs/dbraw/zinc/93/15/49/562931549.db2.gz ZHBMQILIPHSQJF-DQEYMECFSA-N 0 0 462.521 3.723 1 0 JHAFRN COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 ZINC000004092853 562932281 /nfs/dbraw/zinc/93/22/81/562932281.db2.gz MOZBQPPURPVPRS-RUZDIDTESA-N 0 0 490.560 3.636 3 0 JHAFRN CCN(CC)c1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)C(C)(C)CC2=O)c(C)c1 ZINC000006577761 562937903 /nfs/dbraw/zinc/93/79/03/562937903.db2.gz VMVPNVKKRGOMJC-UHFFFAOYSA-N 0 0 457.596 3.769 3 0 JHAFRN CC[C@@H](C(=O)Nc1ccccc1C(=O)OC)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O ZINC000008593463 562943390 /nfs/dbraw/zinc/94/33/90/562943390.db2.gz ONLNGTBEOKXIAJ-NRFANRHFSA-N 0 0 473.533 3.884 1 0 JHAFRN Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1Cl ZINC000008600232 562945455 /nfs/dbraw/zinc/94/54/55/562945455.db2.gz LBOVPTSFMHXXLN-FQEVSTJZSA-N 0 0 461.971 3.715 1 0 JHAFRN Cc1ccc(S(=O)(=O)N2CCC(=O)N([C@H](COCc3cccc(C)c3)C(C)C)CC2)cc1 ZINC000008680226 562950823 /nfs/dbraw/zinc/95/08/23/562950823.db2.gz FWGMMDVANSABET-XMMPIXPASA-N 0 0 458.624 3.768 3 0 JHAFRN Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)/C=C/c1cc(F)cc(F)c1)C2 ZINC000011972193 562958076 /nfs/dbraw/zinc/95/80/76/562958076.db2.gz HFYIZLNHCUIIDB-SNAWJCMRSA-N 0 0 489.569 3.806 1 0 JHAFRN C[C@H]1CCCC[C@@H]1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012469742 562960107 /nfs/dbraw/zinc/96/01/07/562960107.db2.gz WWIUOXQKYOVTSP-JTSKRJEESA-N 0 0 468.616 3.846 1 0 JHAFRN COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1 ZINC000013441815 562963488 /nfs/dbraw/zinc/96/34/88/562963488.db2.gz HOWYBRUWCPHFED-QHCPKHFHSA-N 0 0 461.580 3.731 1 0 JHAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(N)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473808 562966339 /nfs/dbraw/zinc/96/63/39/562966339.db2.gz JQMJJOUZMYQERG-LVEBQJTPSA-N 0 0 490.512 3.808 1 0 JHAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(Cl)c(F)c3)=NO2)cc1 ZINC000013489911 562969007 /nfs/dbraw/zinc/96/90/07/562969007.db2.gz OFHJOYLXXHMJOL-HXUWFJFHSA-N 0 0 473.913 3.925 1 0 JHAFRN COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1 ZINC000013529941 562972168 /nfs/dbraw/zinc/97/21/68/562972168.db2.gz JSJQUUOZSGSQMO-UHFFFAOYSA-N 0 0 480.521 3.895 1 0 JHAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583077 562976074 /nfs/dbraw/zinc/97/60/74/562976074.db2.gz YNJHSSRWLNKKML-ZHHKINOHSA-N 0 0 475.674 3.677 1 0 JHAFRN CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3ccccc3C)=NO2)=C1c1ccc(OC)cc1 ZINC000013648871 562980922 /nfs/dbraw/zinc/98/09/22/562980922.db2.gz JSHVOWUVQXLYRZ-OAQYLSRUSA-N 0 0 453.564 3.992 1 0 JHAFRN CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)NC(C)(C)C)c1ccccc1 ZINC000013674908 562983118 /nfs/dbraw/zinc/98/31/18/562983118.db2.gz WOPLFMUOZAFJHP-SDHSZQHLSA-N 0 0 475.633 3.799 1 0 JHAFRN CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccccc1 ZINC000013674894 562983163 /nfs/dbraw/zinc/98/31/63/562983163.db2.gz WOPLFMUOZAFJHP-UBFVSLLYSA-N 0 0 475.633 3.799 1 0 JHAFRN O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013725934 562984805 /nfs/dbraw/zinc/98/48/05/562984805.db2.gz FXKYYSGBQMYTEJ-UHFFFAOYSA-N 0 0 499.493 3.931 1 0 JHAFRN COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1 ZINC000013729599 562985149 /nfs/dbraw/zinc/98/51/49/562985149.db2.gz RCNFBJRHNFWBSK-RPWUZVMVSA-N 0 0 480.605 3.802 1 0 JHAFRN CCOC(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)N[C@@H](C)c2ccccc2)C1=O ZINC000013732613 562985476 /nfs/dbraw/zinc/98/54/76/562985476.db2.gz GGAUMLUJTJWGNY-AFMDSPMNSA-N 0 0 484.556 3.820 1 0 JHAFRN Cc1c(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2cc(C)ccc2n1C(=O)N1CCOCC1 ZINC000013737531 562986107 /nfs/dbraw/zinc/98/61/07/562986107.db2.gz KFCYWWRQFQZMCW-WMZHIEFXSA-N 0 0 450.564 3.540 1 0 JHAFRN COc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CS[C@H](c4cccnc4)N3)c2)cc(OC)c1OC ZINC000013737572 562986223 /nfs/dbraw/zinc/98/62/23/562986223.db2.gz IXHPJPFGFGYBPD-UQBPGWFLSA-N 0 0 479.558 3.681 1 0 JHAFRN COc1cc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc(OC)c1OC ZINC000013761474 562989894 /nfs/dbraw/zinc/98/98/94/562989894.db2.gz SHTFYWSWZGSFTJ-MHZLTWQESA-N 0 0 476.481 3.840 1 0 JHAFRN NC(=[NH2+])c1ccc2[nH]c(C(=O)Nc3cccc(C(=O)N[C@@H](CC(=O)[O-])c4ccccc4)c3)cc2c1 ZINC000013776121 562990823 /nfs/dbraw/zinc/99/08/23/562990823.db2.gz RVWSCZNGPOUASU-NRFANRHFSA-N 0 0 469.501 3.650 1 0 in-vitro JHAFRN CCCC[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@@H](C)CC ZINC000013779841 562991640 /nfs/dbraw/zinc/99/16/40/562991640.db2.gz RNOAXHNFMVQNMX-SSTJLMRISA-N 0 0 471.683 3.759 1 0 JHAFRN Cn1c(=O)n2c(Br)c(CN3CCN(c4ccccc4Cl)CC3)nc2c2ccccc21 ZINC000013780719 562991861 /nfs/dbraw/zinc/99/18/61/562991861.db2.gz FAFVJYDIPOFVLB-UHFFFAOYSA-N 0 0 486.801 3.924 1 0 JHAFRN COc1cc(OC)c([C@@H](CCN2CCOCC2)c2ccc(N(C)C)cc2)c2oc(=O)ccc12 ZINC000013813735 562996081 /nfs/dbraw/zinc/99/60/81/562996081.db2.gz SOXNJJBXMDLKCA-FQEVSTJZSA-N 0 0 452.551 3.730 1 0 JHAFRN CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000013833769 563000652 /nfs/dbraw/zinc/00/06/52/563000652.db2.gz VLHHFIURJMMQSU-ZEQRLZLVSA-N 0 0 495.620 3.540 1 0 JHAFRN O=C([O-])c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000013837789 563001634 /nfs/dbraw/zinc/00/16/34/563001634.db2.gz TWCUUPHVTCRWRF-UHFFFAOYSA-P 0 0 454.526 3.540 1 0 JHAFRN CN(C[C@@H](C(=O)[O-])c1ccc2c(c1)OCC2)C(=O)CC[C@H]1CCc2cc3c([nH+]c2C1)NCCC3 ZINC000013860646 563002278 /nfs/dbraw/zinc/00/22/78/563002278.db2.gz ZBPWDXMZTZUZSY-VGOFRKELSA-N 0 0 463.578 3.587 1 0 JHAFRN CCCn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1 ZINC000013984048 563005389 /nfs/dbraw/zinc/00/53/89/563005389.db2.gz VWBSMGFTNCQOMB-UHFFFAOYSA-N 0 0 463.492 3.965 1 0 in-vitro JHAFRN CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1 ZINC000014945776 563006797 /nfs/dbraw/zinc/00/67/97/563006797.db2.gz YSNCNINOHAXGEF-VIJSPRBVSA-N 0 0 498.664 3.660 1 0 JHAFRN 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COC(=O)C1=C(N)Oc2c3cc[nH]c3ccc2[C@H]1c1cc(Br)c(OC)c(OC)c1 ZINC000029130046 563096838 /nfs/dbraw/zinc/09/68/38/563096838.db2.gz MUUUAXXGRZQQIM-MRXNPFEDSA-N 0 0 459.296 3.815 1 0 JHAFRN Cc1cc(O)cc(C)c1C[C@@H]([NH3+])C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)[O-] ZINC000029463775 563103965 /nfs/dbraw/zinc/10/39/65/563103965.db2.gz XJUFWAWETNPMLY-PKTZIBPZSA-N 0 0 450.560 3.645 1 0 JHAFRN C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCN=C=S ZINC000029469651 563104535 /nfs/dbraw/zinc/10/45/35/563104535.db2.gz WTZZZLTVUGGSLC-GKWJXBBOSA-N 0 0 493.666 3.739 1 0 JHAFRN COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1 ZINC000033989908 563111481 /nfs/dbraw/zinc/11/14/81/563111481.db2.gz MTWNRUIQFUUTJU-UHFFFAOYSA-N 0 0 476.602 3.558 1 0 JHAFRN C[C@H](CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000034074263 563111991 /nfs/dbraw/zinc/11/19/91/563111991.db2.gz CIEKVPSDCFZVBR-CQSZACIVSA-N 0 0 462.549 3.741 1 0 JHAFRN CC(=O)N1CCN(Cc2ccc3[nH]c(-c4cc5cc(-c6cnn(C)c6)ccc5[nH]c4=O)cc3c2)CC1 ZINC000034804273 563116435 /nfs/dbraw/zinc/11/64/35/563116435.db2.gz LDSLNFUFDXDXJV-UHFFFAOYSA-N 0 0 480.572 3.741 1 0 JHAFRN COc1c(N2CC[C@H]([C@H](C)[NH2+]C3CC3)C2)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000034894698 563117445 /nfs/dbraw/zinc/11/74/45/563117445.db2.gz QBYYEQRDIVDUDE-RYUDHWBXSA-N 0 0 458.559 3.766 1 0 JHAFRN O=C(Nc1ccc(N2CCOCC2)cc1)c1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)o1 ZINC000035065558 563118721 /nfs/dbraw/zinc/11/87/21/563118721.db2.gz SGNDVLKBECZULH-UHFFFAOYSA-N 0 0 481.940 3.872 1 0 JHAFRN CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)c3ccccc32)CC1 ZINC000035242542 563119469 /nfs/dbraw/zinc/11/94/69/563119469.db2.gz QRBRZQLDYOKWNP-UHFFFAOYSA-N 0 0 480.590 3.557 1 0 JHAFRN Cn1ncnc1COc1nn2c(cnnc2-c2c(F)cc(F)cc2F)c1-c1ccccc1F ZINC000036088318 563121922 /nfs/dbraw/zinc/12/19/22/563121922.db2.gz IGTNDWINIZAURX-UHFFFAOYSA-N 0 0 455.375 3.722 1 0 JHAFRN 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NS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 ZINC000040429191 563143234 /nfs/dbraw/zinc/14/32/34/563143234.db2.gz NJOSDSROZMAYPH-UHFFFAOYSA-N 0 0 455.367 3.583 1 0 JHAFRN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 ZINC000040441872 563143806 /nfs/dbraw/zinc/14/38/06/563143806.db2.gz MUQNGPZZQDCDFT-VIJBJZGCSA-N 0 0 454.966 3.889 1 0 JHAFRN C[C@H](C(=O)N[C@H]1CCc2ccccc21)C(=O)N[C@@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000040781827 563148527 /nfs/dbraw/zinc/14/85/27/563148527.db2.gz HSUDJYJGWBMESB-WSNNEZGNSA-N 0 0 453.542 3.927 1 0 JHAFRN C[C@H](F)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 ZINC000040874089 563151896 /nfs/dbraw/zinc/15/18/96/563151896.db2.gz APNRKEHPFWVCRH-HNNXBMFYSA-N 0 0 488.412 3.840 1 0 JHAFRN CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1 ZINC000040936358 563158071 /nfs/dbraw/zinc/15/80/71/563158071.db2.gz IMTBCRKFPTWXLU-UHFFFAOYSA-N 0 0 454.620 3.540 1 0 JHAFRN CS(=O)(=O)c1ccc2c(c1)CC[C@@]1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2 ZINC000040937931 563158373 /nfs/dbraw/zinc/15/83/73/563158373.db2.gz JXGJTODYQBRZDL-OTNCWRBYSA-N 0 0 454.592 3.906 1 0 JHAFRN O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1)Nc1cc(F)cc(N2CCOCC2)c1 ZINC000040939516 563158678 /nfs/dbraw/zinc/15/86/78/563158678.db2.gz SBEJXTFJZMWMFA-UHFFFAOYSA-N 0 0 464.457 3.663 1 0 JHAFRN NC(=O)c1ccc2nc(Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3C(F)(F)F)c2c1 ZINC000043062428 563165910 /nfs/dbraw/zinc/16/59/10/563165910.db2.gz VIZMDIDAEPKWLB-UHFFFAOYSA-N 0 0 489.479 3.593 1 0 JHAFRN O=c1c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1 ZINC000043078730 563166890 /nfs/dbraw/zinc/16/68/90/563166890.db2.gz NBVSDYOHEQKHOM-UHFFFAOYSA-N 0 0 465.573 3.922 1 0 JHAFRN CC(C)(C)C(=O)O/C=C1/C(=O)N2[C@@H]1[S@@](=O)C(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1 ZINC000043119994 563167289 /nfs/dbraw/zinc/16/72/89/563167289.db2.gz PHYVITGAJFXGIF-ZEYAPWSBSA-N 0 0 495.597 3.870 1 0 JHAFRN COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC[C@@H](O)CO ZINC000043123447 563167830 /nfs/dbraw/zinc/16/78/30/563167830.db2.gz MMVYJGYLHCYZFK-INIZCTEOSA-N 0 0 482.480 3.746 1 0 JHAFRN CNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1Cl ZINC000045189716 563175285 /nfs/dbraw/zinc/17/52/85/563175285.db2.gz FAMGOUKIMXXDCZ-UHFFFAOYSA-N 0 0 481.912 3.800 1 0 JHAFRN C[C@H](Nc1nc(N)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1)c1ccc(-c2ccccc2)cc1 ZINC000045255520 563182615 /nfs/dbraw/zinc/18/26/15/563182615.db2.gz PJDVPHPXGQZPSC-AOMKIAJQSA-N 0 0 454.534 3.915 1 0 JHAFRN [O-]c1ccccc1-c1nc2c(cnn2C2CC[NH+](Cc3ccccc3)CC2)c(N2CCOCC2)n1 ZINC000045287163 563184234 /nfs/dbraw/zinc/18/42/34/563184234.db2.gz MATKXKBQRWTLGT-UHFFFAOYSA-N 0 0 470.577 3.873 1 0 JHAFRN C[C@@H]([C@@H](CCCCc1ccccc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N(O)C=O ZINC000045334959 563189755 /nfs/dbraw/zinc/18/97/55/563189755.db2.gz KFULGTLHROQOPP-WWPVKYPJSA-N 0 0 468.598 3.816 1 0 JHAFRN CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000045339547 563191149 /nfs/dbraw/zinc/19/11/49/563191149.db2.gz QJEFYFDXCLXWGY-UHFFFAOYSA-N 0 0 472.394 3.655 1 0 JHAFRN O=C(NCc1ccc(Cc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1 ZINC000045372640 563193835 /nfs/dbraw/zinc/19/38/35/563193835.db2.gz OELMDIRJWGQCSO-TWJOJJKGSA-N 0 0 493.003 3.633 1 0 JHAFRN CN(Cc1ccc(-n2ccnc2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000045498068 563196222 /nfs/dbraw/zinc/19/62/22/563196222.db2.gz DEDFYZJNHSWMDS-UHFFFAOYSA-N 0 0 478.556 3.659 1 0 JHAFRN O=C([O-])CC[NH2+]Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1 ZINC000049071077 563201319 /nfs/dbraw/zinc/20/13/19/563201319.db2.gz ORHOSJNREFXVLJ-UHFFFAOYSA-N 0 0 451.571 3.842 1 0 JHAFRN Nc1nccc(-c2ccc3nc([C@H]4COc5ccc(C(=O)NCCc6cccnc6)cc5C4)[nH]c3c2)n1 ZINC000049088972 563201734 /nfs/dbraw/zinc/20/17/34/563201734.db2.gz BHQSMCUNLNXDTK-OAQYLSRUSA-N 0 0 491.555 3.688 1 0 JHAFRN NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4ccccc4)cc2CC3)cc1 ZINC000049111110 563202278 /nfs/dbraw/zinc/20/22/78/563202278.db2.gz GWKNVUMQTXBYAR-UHFFFAOYSA-N 0 0 485.569 3.814 1 0 in-vivo JHAFRN COc1cc(/C=C/C(=O)NCc2cccc(CNC(=O)/C=C/c3ccc(O)c(OC)c3)c2)ccc1O ZINC000049111554 563202331 /nfs/dbraw/zinc/20/23/31/563202331.db2.gz UTCLKEJMPWYLDM-QHKWOANTSA-N 0 0 488.540 3.774 1 0 JHAFRN CNC(=O)c1ccc(C)c(-n2ncc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 ZINC000049784238 563203670 /nfs/dbraw/zinc/20/36/70/563203670.db2.gz RRPBINIMFWOHQV-UHFFFAOYSA-N 0 0 464.266 3.520 1 0 JHAFRN N=c1oc2ccccc2cc1C(=O)NCCCCCCNC(=O)c1cc2ccccc2oc1=N ZINC000049784259 563203682 /nfs/dbraw/zinc/20/36/82/563203682.db2.gz AANNFPCXPJLMON-UHFFFAOYSA-N 0 0 458.518 3.858 1 0 JHAFRN Cc1nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058502301 563206711 /nfs/dbraw/zinc/20/67/11/563206711.db2.gz NSZFTWFJCLUHDQ-UHFFFAOYSA-N 0 0 492.411 3.922 1 0 JHAFRN COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1 ZINC000061902346 563209967 /nfs/dbraw/zinc/20/99/67/563209967.db2.gz GUNCCMXPPWIVCU-LJQANCHMSA-N 0 0 485.518 3.580 3 0 JHAFRN COc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](COC(C)=O)[C@@H]2COC(C)=O)cc1OC ZINC000143159802 565199458 /nfs/dbraw/zinc/19/94/58/565199458.db2.gz CUOAFOYIZBYIOI-ZVOVDXHFSA-N 0 0 472.534 3.768 1 0 biogenic,in-vitro JHAFRN CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)NC1[C@@H]2CC3C[C@H]1CC(S(N)(=O)=O)(C3)C2 ZINC000028883488 581094876 /nfs/dbraw/zinc/09/48/76/581094876.db2.gz VUGLQUSKDGVICM-ZBTVKWRWSA-N 0 0 479.401 3.642 1 0 JHAFRN COc1cc(CC[C@@H](C[C@H](CCc2cc(OC)c(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O ZINC000015113785 291511996 /nfs/dbraw/zinc/51/19/96/291511996.db2.gz WMROZLOCVPCLGP-SFTDATJTSA-N 0 0 490.549 3.943 1 0 biogenic,in-vitro JHAFRN COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2CO ZINC000095911798 291512503 /nfs/dbraw/zinc/51/25/03/291512503.db2.gz ICUAPJINGJGHPQ-KMPIGTRJSA-N 0 0 491.540 3.697 1 0 biogenic,in-vitro JHAFRN COc1ccc([C@@H](NC(=O)Cc2cc3ccccc3[nH]2)C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000003614651 194340856 /nfs/dbraw/zinc/34/08/56/194340856.db2.gz LVSPARGSYRVNQY-AREMUKBSSA-N 0 0 471.513 3.986 1 0 JHAFRN O=C(NCCCN1CCOCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 ZINC000020662987 195196437 /nfs/dbraw/zinc/19/64/37/195196437.db2.gz QZQLEANQQGHJHV-WMZOPIPTSA-N 0 0 471.911 3.649 1 0 JHAFRN CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000004128041 519837561 /nfs/dbraw/zinc/83/75/61/519837561.db2.gz QAUGEZOAOABINA-NRUNVSGISA-N 0 0 477.605 3.510 1 0 JHAFRN Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1C ZINC000036066349 525210239 /nfs/dbraw/zinc/21/02/39/525210239.db2.gz JSAHXPKVWWREHU-YVXTWPRQSA-N 0 0 493.648 3.888 1 0 JHAFRN CCCOc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c31)O[C@H](C(C)(C)O)C2 ZINC000085594461 560064329 /nfs/dbraw/zinc/06/43/29/560064329.db2.gz SWJMCJMIJOVZOV-NRFANRHFSA-N 0 0 455.507 3.540 1 0 biogenic,in-vitro JHAFRN CC(=O)OC[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1 ZINC000033833611 560088106 /nfs/dbraw/zinc/08/81/06/560088106.db2.gz AZLMMOOHDUSWNU-RSXGOPAZSA-N 0 0 458.558 3.566 1 0 biogenic,in-vitro JHAFRN CCOC(=O)C[C@@H]1C(C(=O)OCC)=CN2c3cccc4cccc(c43)NC2=C1C(=O)OCC ZINC000001862342 562923803 /nfs/dbraw/zinc/92/38/03/562923803.db2.gz LUDLNVJTMPZHTA-MRXNPFEDSA-N 0 0 450.491 3.876 1 0 JHAFRN COc1ccc(CCn2c(=O)c3sccc3nc2SCC(=O)Nc2cc(C)on2)cc1OC ZINC000002909232 562926006 /nfs/dbraw/zinc/92/60/06/562926006.db2.gz MZIAIURGYCSNAG-UHFFFAOYSA-N 0 0 486.575 3.745 3 0 JHAFRN O=C(NC[C@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCc3ccccc3)cc12 ZINC000002956592 562926420 /nfs/dbraw/zinc/92/64/20/562926420.db2.gz DGZDTFRKSDVUIZ-MRXNPFEDSA-N 0 0 494.598 3.823 3 0 JHAFRN CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O ZINC000003819919 562929267 /nfs/dbraw/zinc/92/92/67/562929267.db2.gz DVAYUYCZMIQXLC-UHFFFAOYSA-N 0 0 453.568 3.769 1 0 JHAFRN CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1 ZINC000003959232 562930958 /nfs/dbraw/zinc/93/09/58/562930958.db2.gz LBWNQMXPCLRBGK-UHFFFAOYSA-N 0 0 457.552 3.522 3 0 JHAFRN CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1 ZINC000003981121 562931449 /nfs/dbraw/zinc/93/14/49/562931449.db2.gz VQONUBDWMCYZGY-JWQCQUIFSA-N 0 0 480.586 3.837 1 0 JHAFRN CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1 ZINC000004035018 562931991 /nfs/dbraw/zinc/93/19/91/562931991.db2.gz FQRNZPAJPCGYMG-HNNXBMFYSA-N 0 0 471.558 3.501 3 0 JHAFRN O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 ZINC000004239175 562933087 /nfs/dbraw/zinc/93/30/87/562933087.db2.gz INXUGTOEKCGBCI-UHFFFAOYSA-N 0 0 451.889 3.531 1 0 JHAFRN C/C=C\[C@@H](CC(=O)NCC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21)CC(=O)OC ZINC000005923597 562935838 /nfs/dbraw/zinc/93/58/38/562935838.db2.gz VORYGQGILYLDSL-MKMATAJISA-N 0 0 484.618 3.939 1 0 JHAFRN Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCc1ccc(Cl)cc1 ZINC000008597282 562944675 /nfs/dbraw/zinc/94/46/75/562944675.db2.gz GQXIFBQCFJZDQX-UHFFFAOYSA-N 0 0 450.919 3.716 1 0 JHAFRN Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1Cl ZINC000008600233 562945471 /nfs/dbraw/zinc/94/54/71/562945471.db2.gz LBOVPTSFMHXXLN-HXUWFJFHSA-N 0 0 461.971 3.715 1 0 JHAFRN COc1ccc(Cl)cc1-n1c2nc(SCC(=O)NC[C@@H]3CCCO3)[nH]c(=O)c2sc1=S ZINC000008602408 562945835 /nfs/dbraw/zinc/94/58/35/562945835.db2.gz ZBRZFDLGEZGKKO-NSHDSACASA-N 0 0 499.039 3.554 3 0 JHAFRN COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1Cl ZINC000009776096 562956896 /nfs/dbraw/zinc/95/68/96/562956896.db2.gz ASYWKVDNOVIUAI-UHFFFAOYSA-N 0 0 480.883 3.555 1 0 JHAFRN Cc1oc(-c2cccc(NC(=O)c3ccccc3)c2)nc1CNC(=O)c1cnc2ccccn2c1=O ZINC000012025948 562958524 /nfs/dbraw/zinc/95/85/24/562958524.db2.gz JYDRGGOCKJOLHI-UHFFFAOYSA-N 0 0 479.496 3.840 1 0 JHAFRN COc1ccc(CCNC(=O)c2ccc(-n3cc(NC(=O)c4cccnc4)cn3)cc2)cc1OC ZINC000012167348 562959358 /nfs/dbraw/zinc/95/93/58/562959358.db2.gz AUGDTLFQIQSFPC-UHFFFAOYSA-N 0 0 471.517 3.509 1 0 JHAFRN C[C@@H]1CCCC[C@H]1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012469747 562960077 /nfs/dbraw/zinc/96/00/77/562960077.db2.gz WWIUOXQKYOVTSP-VGOFRKELSA-N 0 0 468.616 3.846 1 0 JHAFRN CN1c2ccccc2C(c2ccc(C(N)=O)cc2)=N[C@@H](NC(=O)Cc2ccc(Cl)cc2Cl)C1=O ZINC000013487023 562967621 /nfs/dbraw/zinc/96/76/21/562967621.db2.gz OHJZPURJZAEAFJ-XMMPIXPASA-N 0 0 495.366 3.591 1 0 JHAFRN CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 ZINC000013488667 562968350 /nfs/dbraw/zinc/96/83/50/562968350.db2.gz XLUKXKIYQQMPJU-JCYRPKCISA-N 0 0 458.643 3.945 1 0 JHAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3c(O)ccc4ccccc43)=NO2)cc1 ZINC000013489881 562968907 /nfs/dbraw/zinc/96/89/07/562968907.db2.gz IPWQJBCDVFRYKT-HSZRJFAPSA-N 0 0 487.537 3.992 1 0 JHAFRN NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1 ZINC000013580949 562975737 /nfs/dbraw/zinc/97/57/37/562975737.db2.gz SLLHIZOLSGWMLR-HSZRJFAPSA-N 0 0 473.577 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CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 ZINC000013657462 562982039 /nfs/dbraw/zinc/98/20/39/562982039.db2.gz JRKNUVBODBHDOK-SFHVURJKSA-N 0 0 468.941 3.998 3 0 JHAFRN O=C(c1ccoc1)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 ZINC000013660458 562982094 /nfs/dbraw/zinc/98/20/94/562982094.db2.gz QRBPRLGDWWFJMG-VWLOTQADSA-N 0 0 461.449 3.627 3 0 JHAFRN COc1cc(O)c([C@H](CC(=O)N2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661323 562982248 /nfs/dbraw/zinc/98/22/48/562982248.db2.gz IZRMMIKIEYXOOJ-GOSISDBHSA-N 0 0 459.539 3.970 3 0 JHAFRN O=c1ccn([C@H]2C=C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000013673365 562982868 /nfs/dbraw/zinc/98/28/68/562982868.db2.gz FNGKTILOSNGWLS-AZGAKELHSA-N 0 0 452.510 3.999 1 0 JHAFRN CCCn1c2cc(-c3ccc(OCC(=O)Nc4cc(F)ccc4O)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678760 562983822 /nfs/dbraw/zinc/98/38/22/562983822.db2.gz AOZWSASISZECAS-UHFFFAOYSA-N 0 0 494.523 3.841 1 0 JHAFRN CC(C)OCCNc1ncc(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 ZINC000013685238 562984463 /nfs/dbraw/zinc/98/44/63/562984463.db2.gz KZFHBKZMEAQVDZ-IBGZPJMESA-N 0 0 474.989 3.695 1 0 JHAFRN CNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c1cccc2C(=O)OC ZINC000013776656 562990955 /nfs/dbraw/zinc/99/09/55/562990955.db2.gz JOBGQOCZEFXTLQ-UHFFFAOYSA-N 0 0 481.512 3.948 1 0 JHAFRN CCOC(=O)CCCNC(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 ZINC000013817515 562996775 /nfs/dbraw/zinc/99/67/75/562996775.db2.gz PFWYQZNAIUDNDS-SFHVURJKSA-N 0 0 467.566 3.533 1 0 JHAFRN CNC(=O)CN1CCC(Oc2cc3c(cc2OC)ncnc3Nc2ccc(F)c(Cl)c2F)CC1 ZINC000013980864 563005213 /nfs/dbraw/zinc/00/52/13/563005213.db2.gz DFDNMLBIWKPQJR-UHFFFAOYSA-N 0 0 491.926 3.903 1 0 JHAFRN CC(C)=CC(=O)NCCc1ccc(OC[C@H]2O[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)OC(C)=O)cc1 ZINC000014824253 563006457 /nfs/dbraw/zinc/00/64/57/563006457.db2.gz KKYDPPWGPQTTKD-OASJLCFRSA-N 0 0 489.609 3.901 1 0 JHAFRN C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1 ZINC000014971849 563009809 /nfs/dbraw/zinc/00/98/09/563009809.db2.gz VVPSHHIMDSUHCQ-YJBOKZPZSA-N 0 0 475.508 3.775 1 0 JHAFRN Cc1ccc2[nH]c(SCC(=O)N3CCOc4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4C3)nc2c1 ZINC000020135689 563015731 /nfs/dbraw/zinc/01/57/31/563015731.db2.gz DCDSVWCTPPGVCP-KDURUIRLSA-N 0 0 480.634 3.994 1 0 JHAFRN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2 ZINC000022930623 563018276 /nfs/dbraw/zinc/01/82/76/563018276.db2.gz YMYZKGIHGMHZDL-WDAWEKNVSA-N 0 0 463.578 3.536 1 0 JHAFRN Cc1nc2cc(OC[C@@H](O)CN3[C@H](C)CN(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1 ZINC000023247558 563019977 /nfs/dbraw/zinc/01/99/77/563019977.db2.gz CLUUSUWGUDICIK-VWPQPMDRSA-N 0 0 496.677 3.995 1 0 JHAFRN COC(=O)c1ccc2c(c1)C[C@@](NC(=O)CCCOc1ccc(Cl)c(Cl)c1)(C(=O)OC)C2 ZINC000026386613 563027105 /nfs/dbraw/zinc/02/71/05/563027105.db2.gz AIXPZUCILDTLAA-HSZRJFAPSA-N 0 0 480.344 3.766 1 0 JHAFRN CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(Cl)cc1)[NH2+][C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026485001 563028280 /nfs/dbraw/zinc/02/82/80/563028280.db2.gz ATHLMNGFZTVPSA-WTNAPCKOSA-N 0 0 474.001 3.874 1 0 JHAFRN COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2 ZINC000026673738 563033514 /nfs/dbraw/zinc/03/35/14/563033514.db2.gz MGTLMNAGSMWLBU-UHFFFAOYSA-N 0 0 459.446 3.959 1 0 JHAFRN COc1ccccc1/C=C(\C)CN1CCN(C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1 ZINC000026735150 563034419 /nfs/dbraw/zinc/03/44/19/563034419.db2.gz PYXVPLGVUNHGEJ-VKAKAFFBSA-N 0 0 493.604 3.545 1 0 JHAFRN COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2 ZINC000026742166 563034777 /nfs/dbraw/zinc/03/47/77/563034777.db2.gz UCNOTTVNPRSTFW-XSFNXXSESA-N 0 0 481.568 3.676 1 0 in-vivo JHAFRN [NH3+][C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000027410869 563043477 /nfs/dbraw/zinc/04/34/77/563043477.db2.gz LEVQUAMFJJJRCG-ACJLOTCBSA-N 0 0 477.323 3.807 1 0 JHAFRN COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@H](C(=O)OC(C)(C)C)c2cccs2)c1 ZINC000027429559 563044097 /nfs/dbraw/zinc/04/40/97/563044097.db2.gz NTKYJYVFQVWEEN-UGKGYDQZSA-N 0 0 472.607 3.993 1 0 JHAFRN CCCCOCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1 ZINC000027520900 563044930 /nfs/dbraw/zinc/04/49/30/563044930.db2.gz CDBPOSNNXYVXNX-BHDDXSALSA-N 0 0 450.576 3.720 1 0 JHAFRN CC(C)(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cc[n+]([O-])cc1 ZINC000027993181 563054018 /nfs/dbraw/zinc/05/40/18/563054018.db2.gz CUKMHZPBCAGUGH-RUZDIDTESA-N 0 0 477.008 3.678 1 0 JHAFRN Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)C[C@H]3C)ccc2s1 ZINC000028099256 563055974 /nfs/dbraw/zinc/05/59/74/563055974.db2.gz ZCBIVSSLVLQVAM-TZIWHRDSSA-N 0 0 482.650 3.606 1 0 JHAFRN COC(=O)[C@@H]1C[C@H](OC(=O)C(F)(F)F)C(=O)[C@@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000028126073 563057036 /nfs/dbraw/zinc/05/70/36/563057036.db2.gz ZPMWLJMVHFDJNI-SUYJWJLQSA-N 0 0 486.439 3.543 1 0 JHAFRN O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCO)n2Cc1ccccc1 ZINC000028337061 563060033 /nfs/dbraw/zinc/06/00/33/563060033.db2.gz NVAXIOIIKLRLRD-UHFFFAOYSA-N 0 0 471.579 3.787 1 0 JHAFRN CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](CNC(=S)NC4CC4)OC3=O)cc2F)cc1 ZINC000028367647 563062150 /nfs/dbraw/zinc/06/21/50/563062150.db2.gz YJQQZSMKQWVGTG-KRWDZBQOSA-N 0 0 474.583 3.887 1 0 JHAFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(Br)n(Cc3ccc(OC)cc3)c2C1=O ZINC000028523567 563066901 /nfs/dbraw/zinc/06/69/01/563066901.db2.gz DWBPUEHZXWQUJX-GOSISDBHSA-N 0 0 494.393 3.966 1 0 JHAFRN CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C(C)C)c1ccccc1 ZINC000028524736 563067269 /nfs/dbraw/zinc/06/72/69/563067269.db2.gz WGJCFGKCSYODQG-TWJOJJKGSA-N 0 0 475.633 3.751 1 0 JHAFRN O=C(Cc1cccnc1)N1CCN(c2nccc(OCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028565915 563069503 /nfs/dbraw/zinc/06/95/03/563069503.db2.gz QFJSBOREIXMHNN-UHFFFAOYSA-N 0 0 458.349 3.649 1 0 JHAFRN CCCn1c2[nH]c(-c3ccc(OCC(=O)c4ccc(C(C)=O)cc4)cc3)nc2c(=O)n(CCC)c1=O ZINC000028566857 563069727 /nfs/dbraw/zinc/06/97/27/563069727.db2.gz IKYGXIDQSJMFCL-UHFFFAOYSA-N 0 0 488.544 3.838 1 0 JHAFRN Cc1ccccc1C(=O)Nc1nc2cc(C(=O)N(C)C3CCCCC3)ccc2n1CCC(N)=O ZINC000028822749 563081332 /nfs/dbraw/zinc/08/13/32/563081332.db2.gz FNXVJFNFVIRKEU-UHFFFAOYSA-N 0 0 461.566 3.877 1 0 JHAFRN CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1 ZINC000028822894 563081351 /nfs/dbraw/zinc/08/13/51/563081351.db2.gz VVPQJSWRDULTGB-ZWKOTPCHSA-N 0 0 472.014 3.730 1 0 JHAFRN CC(C)N1c2ccccc2CC[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O ZINC000028824272 563081778 /nfs/dbraw/zinc/08/17/78/563081778.db2.gz LFTGCGDWACHEGE-HSZRJFAPSA-N 0 0 475.593 3.965 1 0 JHAFRN C[C@H](C(=O)N[C@@H]1CCc2ccccc21)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O ZINC000028824887 563082053 /nfs/dbraw/zinc/08/20/53/563082053.db2.gz HSUDJYJGWBMESB-HGMMTPDKSA-N 0 0 453.542 3.927 1 0 JHAFRN CCc1ncnc(N[C@H](C)c2ccc(NC(=O)N(C)CCOCCN(C)C(C)=O)cc2)c1Cl ZINC000028887851 563085026 /nfs/dbraw/zinc/08/50/26/563085026.db2.gz RBFDAHMGCRKENN-MRXNPFEDSA-N 0 0 477.009 3.824 1 0 JHAFRN CCC[C@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1 ZINC000028895081 563085611 /nfs/dbraw/zinc/08/56/11/563085611.db2.gz FPGZCSVYHUQWFB-ICSRJNTNSA-N 0 0 457.958 3.717 1 0 JHAFRN CC(C)[C@@H](O)CN(C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901659 563086181 /nfs/dbraw/zinc/08/61/81/563086181.db2.gz IERGYYXBVSJFOR-FQEVSTJZSA-N 0 0 462.015 3.632 1 0 JHAFRN CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1 ZINC000028951411 563087195 /nfs/dbraw/zinc/08/71/95/563087195.db2.gz AZOJERYDGJIDNE-AHKZPQOWSA-N 0 0 495.023 3.748 1 0 JHAFRN CCNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1 ZINC000028951852 563087290 /nfs/dbraw/zinc/08/72/90/563087290.db2.gz BPGIPYJOESFNQI-UHFFFAOYSA-N 0 0 476.465 3.865 1 0 JHAFRN Cc1nnnn1CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978328 563090341 /nfs/dbraw/zinc/09/03/41/563090341.db2.gz 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O=C([O-])c1ccc([C@@]2(C3CC[NH+](Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1 ZINC000040972732 563161389 /nfs/dbraw/zinc/16/13/89/563161389.db2.gz UPVYFHOSLXYKOX-XMMPIXPASA-N 0 0 485.378 3.734 1 0 JHAFRN Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNS(C)(=O)=O)c2n1 ZINC000043017889 563164743 /nfs/dbraw/zinc/16/47/43/563164743.db2.gz AMXRUHFKPMZRML-UHFFFAOYSA-N 0 0 471.970 3.620 1 0 JHAFRN CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1cc(OC)ccc1-2 ZINC000043071706 563166316 /nfs/dbraw/zinc/16/63/16/563166316.db2.gz MQLPOOFUYWVTRF-UHFFFAOYSA-N 0 0 465.506 3.778 1 0 JHAFRN Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)(Oc2ccccc2)Oc2cccnc2)O1 ZINC000043121701 563167599 /nfs/dbraw/zinc/16/75/99/563167599.db2.gz IQCHQKJBOAEBJD-LTXJRRRASA-N 0 0 468.410 3.764 1 0 JHAFRN Cc1cc([C@@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)ccc1Br ZINC000043128416 563167812 /nfs/dbraw/zinc/16/78/12/563167812.db2.gz UJAZHUOSUCYRGF-IBGZPJMESA-N 0 0 459.319 3.630 1 0 JHAFRN CCCc1ccc(S(=O)(=O)N[C@@H]2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)cc1 ZINC000045195718 563177613 /nfs/dbraw/zinc/17/76/13/563177613.db2.gz IFCTUEVGTIUGJV-HXUWFJFHSA-N 0 0 455.559 3.869 1 0 JHAFRN CCn1ncc2c1nc(-c1ccc(NC(=O)Nc3cccnc3)cc1)nc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000045245811 563181888 /nfs/dbraw/zinc/18/18/88/563181888.db2.gz AUXKCHHCFDLRBV-BGYRXZFFSA-N 0 0 470.537 3.920 1 0 JHAFRN O=C(c1ccc2ccccc2c1)N1CCO[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 ZINC000045319989 563187918 /nfs/dbraw/zinc/18/79/18/563187918.db2.gz HJTOUYVFHUQUBN-QFIPXVFZSA-N 0 0 464.529 3.922 1 0 JHAFRN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCCN(c2ncccn2)CC1 ZINC000045358179 563192654 /nfs/dbraw/zinc/19/26/54/563192654.db2.gz HCLCPEQNORBHIY-SFHVURJKSA-N 0 0 466.561 3.554 1 0 JHAFRN CC(C)=CCC[C@@H](C)/C=C/OC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000045497469 563196112 /nfs/dbraw/zinc/19/61/12/563196112.db2.gz MYQMAODELKGPHL-XMWSDXQXSA-N 0 0 456.583 3.639 1 0 JHAFRN O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)[C@H]1COC(c2ccccc2)=N1 ZINC000049068650 563201008 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ZINC000035850224 563120727 /nfs/dbraw/zinc/12/07/27/563120727.db2.gz PLZSQYPZYXBNFP-MCMMXHMISA-N 0 0 461.440 3.821 1 0 JHAFRN O=C(NC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000036126736 563122511 /nfs/dbraw/zinc/12/25/11/563122511.db2.gz UGWKDYRCSUMLFR-UHFFFAOYSA-N 0 0 460.408 3.648 1 0 JHAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)C2CC2)CC1 ZINC000036143471 563122715 /nfs/dbraw/zinc/12/27/15/563122715.db2.gz MDBHGWAHCGEEGE-UHFFFAOYSA-N 0 0 461.411 3.524 1 0 JHAFRN COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000036176592 563123278 /nfs/dbraw/zinc/12/32/78/563123278.db2.gz QJMUHGMLZFKPLG-NLSFWIRASA-N 0 0 457.573 3.637 1 0 JHAFRN CCOC(=O)N1CCC(NS(=O)(=O)c2cccc3c(NC(=O)c4ccccc4)cccc32)CC1 ZINC000036184934 563123859 /nfs/dbraw/zinc/12/38/59/563123859.db2.gz JFSHHWXYMOFROK-UHFFFAOYSA-N 0 0 481.574 3.991 1 0 JHAFRN NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-] ZINC000036383496 563128381 /nfs/dbraw/zinc/12/83/81/563128381.db2.gz HDDZNJKLUPUQIV-UHFFFAOYSA-N 0 0 475.254 3.679 3 0 JHAFRN CCCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C ZINC000036384907 563128607 /nfs/dbraw/zinc/12/86/07/563128607.db2.gz SNHRLVCMMWUAJD-BJFZQMNTSA-N 0 0 476.585 3.637 1 0 JHAFRN O=C(NCc1ccccc1)c1cc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2s1 ZINC000036474221 563130357 /nfs/dbraw/zinc/13/03/57/563130357.db2.gz ALRLAFCAGBGISV-UHFFFAOYSA-N 0 0 461.547 3.643 1 0 JHAFRN Cc1sc(C(=O)CCc2cc(C)c(OC[C@H](O)CNC(=O)CO)c(C)c2)c2c1[C@H]1[C@@H](C2)C1(C)C ZINC000036480006 563130499 /nfs/dbraw/zinc/13/04/99/563130499.db2.gz ZNZYHCAWXHUQGO-DRMXPCRNSA-N 0 0 485.646 3.633 1 0 JHAFRN CCCS(=O)(=O)N1CCC(CCOC)(CNC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000040391433 563137832 /nfs/dbraw/zinc/13/78/32/563137832.db2.gz VVYSPESZCSGACZ-UHFFFAOYSA-N 0 0 451.416 3.582 1 0 JHAFRN CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1 ZINC000040393662 563138571 /nfs/dbraw/zinc/13/85/71/563138571.db2.gz GVYNCFZOJJTICP-HNNXBMFYSA-N 0 0 485.984 3.905 1 0 JHAFRN COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccncc4)nc32)c1 ZINC000040394435 563138726 /nfs/dbraw/zinc/13/87/26/563138726.db2.gz CPCBVGFLWLFBQV-UHFFFAOYSA-N 0 0 474.471 3.924 1 0 JHAFRN COc1ccc(N(C(=O)c2ccoc2C)[C@H](C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 ZINC000040406456 563140197 /nfs/dbraw/zinc/14/01/97/563140197.db2.gz NQPGFLNTBXFRQJ-CMJOXMDJSA-N 0 0 470.497 3.629 1 0 JHAFRN C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(=O)N1CCOCC1)CC1CCCC1 ZINC000040421676 563141681 /nfs/dbraw/zinc/14/16/81/563141681.db2.gz ISASYAAYECPXSH-HKUYNNGSSA-N 0 0 485.547 3.947 1 0 JHAFRN C[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC(=O)N1CCOCC1)CC(C)(C)C ZINC000040422118 563141767 /nfs/dbraw/zinc/14/17/67/563141767.db2.gz AGNOSSPYAKPBTN-IAGOWNOFSA-N 0 0 473.536 3.803 1 0 JHAFRN O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)c1ccc(Cl)cc1 ZINC000040422432 563141897 /nfs/dbraw/zinc/14/18/97/563141897.db2.gz LPIPUHBDLDDLRV-UHFFFAOYSA-N 0 0 477.790 3.812 1 0 JHAFRN COc1ccc(-c2nn(-c3ccccc3)cc2[C@@]2(OC)Oc3ccccc3C(=O)[C@@]2(O)OC)cc1 ZINC000040423569 563142453 /nfs/dbraw/zinc/14/24/53/563142453.db2.gz HZQBBOCKFPBXER-KAYWLYCHSA-N 0 0 472.497 3.957 1 0 JHAFRN CN(C)C[C@@H](c1nnc2n1-c1ccc(S(C)(=O)=O)cc1C(c1ccccc1)=NC2)c1ccccc1 ZINC000040504136 563144799 /nfs/dbraw/zinc/14/47/99/563144799.db2.gz PANLAUNKRQQILT-HSZRJFAPSA-N 0 0 485.613 3.715 1 0 JHAFRN CC(C)S(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1 ZINC000040872891 563151594 /nfs/dbraw/zinc/15/15/94/563151594.db2.gz MKMODMQNPONPAV-UHFFFAOYSA-N 0 0 470.422 3.890 1 0 JHAFRN Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1 ZINC000040917646 563155939 /nfs/dbraw/zinc/15/59/39/563155939.db2.gz ZTQFQKCRDJZKIB-UHFFFAOYSA-N 0 0 477.586 3.856 1 0 JHAFRN COc1ccc(Cl)cc1N1CCN(CCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N=C2C)CC1 ZINC000040939576 563158767 /nfs/dbraw/zinc/15/87/67/563158767.db2.gz GXIHDCBHBVUTQG-XZOQPEGZSA-N 0 0 471.026 3.947 1 0 JHAFRN COc1ccc(C2=NN(C(=O)CO[N+](=O)[O-])[C@H](c3c(Cl)cccc3Cl)C2)cc1OC ZINC000043013529 563164324 /nfs/dbraw/zinc/16/43/24/563164324.db2.gz DECPENAWCFBEQO-HNNXBMFYSA-N 0 0 454.266 3.897 1 0 JHAFRN CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC ZINC000043073385 563166495 /nfs/dbraw/zinc/16/64/95/563166495.db2.gz DYKJZIGXLIOJIF-GLCJEOIMSA-N 0 0 472.549 3.677 1 0 JHAFRN Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F ZINC000043119950 563167272 /nfs/dbraw/zinc/16/72/72/563167272.db2.gz ZOSBVSQWSFPSNL-UHFFFAOYSA-N 0 0 450.445 3.995 1 0 JHAFRN O=C(c1ccc2cc[nH]c2c1)N1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1 ZINC000045188064 563174694 /nfs/dbraw/zinc/17/46/94/563174694.db2.gz OOBRVNQIHBJQHL-UHFFFAOYSA-N 0 0 469.423 3.835 1 0 JHAFRN Cc1ccc(S(=O)(=O)NC2=NC(C)(C)N(OCc3ccc(Cl)c(Cl)c3)C(=N)N2)cc1 ZINC000045202710 563178997 /nfs/dbraw/zinc/17/89/97/563178997.db2.gz ZXECIRIRWMOMOL-UHFFFAOYSA-N 0 0 470.382 3.644 1 0 JHAFRN COc1ncccc1-c1cccc([C@]2(c3ccc(OC(F)(F)F)cc3)NC(=N)N(C)C2=O)c1 ZINC000045252937 563181997 /nfs/dbraw/zinc/18/19/97/563181997.db2.gz KERCJRSYQSWRIP-QFIPXVFZSA-N 0 0 456.424 3.896 1 0 JHAFRN O=C1N(C[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)CCC1(c1ccccc1)c1ccccc1 ZINC000045285850 563183867 /nfs/dbraw/zinc/18/38/67/563183867.db2.gz KPSZUEIRJDYSMA-MHZLTWQESA-N 0 0 473.592 3.527 1 0 JHAFRN CCS(=O)(=O)N1CC2(CCN(C(=O)Nc3cn(-c4ccccc4OC)cn3)CC2)c2ccccc21 ZINC000045291291 563185095 /nfs/dbraw/zinc/18/50/95/563185095.db2.gz MMRFZUPMOHQKGS-UHFFFAOYSA-N 0 0 495.605 3.616 1 0 JHAFRN COc1cccc(NC(=O)N[C@H]2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1 ZINC000045324528 563189219 /nfs/dbraw/zinc/18/92/19/563189219.db2.gz JWYSBCWFKGORAC-KRWDZBQOSA-N 0 0 494.552 3.655 1 0 JHAFRN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCCN(c2ncccn2)CC1 ZINC000045358181 563192691 /nfs/dbraw/zinc/19/26/91/563192691.db2.gz HCLCPEQNORBHIY-GOSISDBHSA-N 0 0 466.561 3.554 1 0 JHAFRN COc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)c1 ZINC000045496335 563195673 /nfs/dbraw/zinc/19/56/73/563195673.db2.gz JVXBUVJQTIKERQ-UHFFFAOYSA-N 0 0 488.544 3.983 1 0 JHAFRN NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1 ZINC000048998377 563196689 /nfs/dbraw/zinc/19/66/89/563196689.db2.gz ZZHHENIDJUGTSZ-UHFFFAOYSA-N 0 0 490.796 3.992 1 0 JHAFRN C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049807689 563204227 /nfs/dbraw/zinc/20/42/27/563204227.db2.gz LOCGBKCIQGOTKO-YLPIWGMZSA-N 0 0 468.704 3.951 1 0 JHAFRN CN1CCc2nc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2C1 ZINC000049808205 563204299 /nfs/dbraw/zinc/20/42/99/563204299.db2.gz LECMPGQCFPFHIP-HXUWFJFHSA-N 0 0 489.663 3.606 1 0 JHAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000058598602 563208319 /nfs/dbraw/zinc/20/83/19/563208319.db2.gz FXIKEQHJAWANRF-LADGPHEKSA-N 0 0 458.942 3.945 1 0 JHAFRN CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905409 563210296 /nfs/dbraw/zinc/21/02/96/563210296.db2.gz KREQMBAWFGOVHD-BJKOFHAPSA-N 0 0 472.593 3.953 3 0 JHAFRN COc1ccc(-c2cnc3c(NC=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)cc1OC ZINC000061906439 563210462 /nfs/dbraw/zinc/21/04/62/563210462.db2.gz QNJNZAWXSZCBKY-UHFFFAOYSA-N 0 0 451.504 3.657 3 0 JHAFRN COc1cccc(Cn2c3ccc(NC(=O)Cc4cc(OC)ccc4OC)cc3c(=O)n2C)c1 ZINC000061907323 563210603 /nfs/dbraw/zinc/21/06/03/563210603.db2.gz PWBCRIVAQGLCAT-UHFFFAOYSA-N 0 0 461.518 3.595 3 0 JHAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccc(C(C)(C)C)cc1 ZINC000061920995 563210870 /nfs/dbraw/zinc/21/08/70/563210870.db2.gz ARYPFKSVELFPIH-JOCHJYFZSA-N 0 0 490.648 3.839 3 0 JHAFRN Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC(=O)N2 ZINC000002724268 194165084 /nfs/dbraw/zinc/16/50/84/194165084.db2.gz JAVHDMVZXOBZCE-SANMLTNESA-N 0 0 489.597 3.963 1 0 JHAFRN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3Cl)c21 ZINC000003662151 194355537 /nfs/dbraw/zinc/35/55/37/194355537.db2.gz NRBBGFIIDXGCLM-UHFFFAOYSA-N 0 0 457.777 3.533 1 0 JHAFRN CC(C)=CCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@H](O)[C@H]2O ZINC000014708782 519439402 /nfs/dbraw/zinc/43/94/02/519439402.db2.gz LNFRDRVVARCALE-JKFKMHIGSA-N 0 0 456.491 3.715 1 0 JHAFRN CCOC(=O)C1=C2CC[C@H]3CC(=O)CCC3=C2c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 ZINC000085595015 560064152 /nfs/dbraw/zinc/06/41/52/560064152.db2.gz LHGYBEFEOMTBRV-RBZFPXEDSA-N 0 0 454.519 3.896 1 0 biogenic,in-vitro JHAFRN COc1ccc2c(c1)[C@H](OCCc1ccnc(N)c1)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)CO2 ZINC000085593016 560065470 /nfs/dbraw/zinc/06/54/70/560065470.db2.gz HNDJRDIQYZZVBY-IMIIGWPFSA-N 0 0 478.545 3.732 1 0 biogenic,in-vitro JHAFRN CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)Cn3nc(C)nc3C)cc21 ZINC000001104295 562919782 /nfs/dbraw/zinc/91/97/82/562919782.db2.gz AGFWYRJIAJSVTE-NRFANRHFSA-N 0 0 462.550 3.823 3 0 JHAFRN Cc1ccc([C@H](C(=O)NC2CC2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2cc(C)ccc2C)o1 ZINC000001337558 562919920 /nfs/dbraw/zinc/91/99/20/562919920.db2.gz YXKGLAYBCXZTOW-HSZRJFAPSA-N 0 0 490.589 3.973 3 0 JHAFRN CSCC[C@H](NC(=O)c1ccc(C[NH2+]Cc2cnc[nH]2)cc1-c1ccccc1C)C(=O)[O-] ZINC000001550226 562921187 /nfs/dbraw/zinc/92/11/87/562921187.db2.gz KULAYTGUTXCHSV-QFIPXVFZSA-N 0 0 452.580 3.611 1 0 JHAFRN COc1cc2c3c(c1Oc1nnnn1-c1ccccc1)-c1c4c(ccc1C[C@H]3N(C)CC2)OCO4 ZINC000001660205 562922903 /nfs/dbraw/zinc/92/29/03/562922903.db2.gz ZJKPYIQIZSTUHK-GOSISDBHSA-N 0 0 469.501 3.944 1 0 JHAFRN COC(=O)[C@@H](NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C ZINC000001861505 562923753 /nfs/dbraw/zinc/92/37/53/562923753.db2.gz VOKFDUISDWJPBK-NRFANRHFSA-N 0 0 488.997 3.906 1 0 JHAFRN COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2C[C@H]2COc3ccccc3O2)cc1 ZINC000003039880 562926568 /nfs/dbraw/zinc/92/65/68/562926568.db2.gz GQRZZZOOJQRQBK-OFVILXPXSA-N 0 0 450.535 3.580 3 0 JHAFRN CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2NCc1cccc(I)c1 ZINC000003952306 562930750 /nfs/dbraw/zinc/93/07/50/562930750.db2.gz IEYHNNFEHCLNQD-MRXNPFEDSA-N 0 0 492.365 3.585 1 0 JHAFRN 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470.558 3.883 1 0 JHAFRN COc1ccc(-c2ccc(CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)cc2)cn1 ZINC000040935530 563157713 /nfs/dbraw/zinc/15/77/13/563157713.db2.gz PWHABXXQGDCLMN-UHFFFAOYSA-N 0 0 452.478 3.630 1 0 JHAFRN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccncc2)cc1OC ZINC000040951148 563159570 /nfs/dbraw/zinc/15/95/70/563159570.db2.gz LVMFRJZEFUGGFU-HSZRJFAPSA-N 0 0 491.588 3.574 1 0 JHAFRN O=C([O-])c1ccc([C@]2(C3CC[NH+](Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)cc1 ZINC000040972734 563161376 /nfs/dbraw/zinc/16/13/76/563161376.db2.gz UPVYFHOSLXYKOX-DEOSSOPVSA-N 0 0 485.378 3.734 1 0 JHAFRN CCCn1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)nn(CN2CCOCC2)c1=S ZINC000043009165 563163949 /nfs/dbraw/zinc/16/39/49/563163949.db2.gz UGGUURUATLLVJC-UHFFFAOYSA-N 0 0 458.609 3.614 1 0 JHAFRN O=C(Cn1ccc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000043013948 563164315 /nfs/dbraw/zinc/16/43/15/563164315.db2.gz POYDZZCFUWXUIM-UHFFFAOYSA-N 0 0 471.901 3.779 1 0 JHAFRN 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Nc1nc(N[C@@H](c2ccc3ccccc3c2)C(F)(F)F)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1 ZINC000045317175 563187507 /nfs/dbraw/zinc/18/75/07/563187507.db2.gz PBPZTYJTIDVGLQ-OALUTQOASA-N 0 0 482.466 3.944 1 0 JHAFRN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)(C)CN1CCN(c2ncccn2)CC1 ZINC000045388677 563194818 /nfs/dbraw/zinc/19/48/18/563194818.db2.gz OJQNJHZJRWSQLA-UHFFFAOYSA-N 0 0 466.561 3.554 1 0 JHAFRN O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000045390387 563194979 /nfs/dbraw/zinc/19/49/79/563194979.db2.gz AICHVRUESJLOEC-UHFFFAOYSA-N 0 0 495.971 3.509 1 0 JHAFRN CC(=O)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1 ZINC000045391148 563195108 /nfs/dbraw/zinc/19/51/08/563195108.db2.gz XQWUFIYFBUXPPP-AREMUKBSSA-N 0 0 470.573 3.803 1 0 JHAFRN C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)nc1-c1ccccc1 ZINC000045391657 563195183 /nfs/dbraw/zinc/19/51/83/563195183.db2.gz GTTKYBQOSRZOCU-FQEVSTJZSA-N 0 0 468.561 3.739 1 0 JHAFRN COCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1 ZINC000045506125 563196396 /nfs/dbraw/zinc/19/63/96/563196396.db2.gz VBJUUIXSNUGTKX-UHFFFAOYSA-N 0 0 458.300 3.646 1 0 JHAFRN Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(N)=O)cc1 ZINC000049020124 563197548 /nfs/dbraw/zinc/19/75/48/563197548.db2.gz PHGFIDCHPGXZAU-UHFFFAOYSA-N 0 0 463.278 3.924 1 0 JHAFRN COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NCC3CC3)cc2)Cc2cccnc2)cc1 ZINC000049052180 563200122 /nfs/dbraw/zinc/20/01/22/563200122.db2.gz MMCUBQLRRCPHDN-UHFFFAOYSA-N 0 0 465.575 3.621 1 0 JHAFRN COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCn3ccnc3)c3ccccc32)c2ccccc12 ZINC000049109913 563202158 /nfs/dbraw/zinc/20/21/58/563202158.db2.gz GHIRHVLEGJYFDH-QFIPXVFZSA-N 0 0 490.585 3.544 1 0 JHAFRN Cc1cccc2c1N(C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)CCC2 ZINC000049113300 563202668 /nfs/dbraw/zinc/20/26/68/563202668.db2.gz JNCKVSZNUFQNSW-UHFFFAOYSA-N 0 0 453.973 3.540 1 0 JHAFRN COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccn(C)n5)nc4c3)CC1)O2 ZINC000049116425 563202857 /nfs/dbraw/zinc/20/28/57/563202857.db2.gz MEQNAJYNVYVHAU-UHFFFAOYSA-N 0 0 471.517 3.612 1 0 JHAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1I ZINC000049785027 563203731 /nfs/dbraw/zinc/20/37/31/563203731.db2.gz HSUJTPNLXNMUCI-UHFFFAOYSA-N 0 0 455.292 3.652 1 0 JHAFRN O=C([O-])c1ccc(C(=O)N2C[C@@H]3C[N@@H+](CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C[C@@H]3C2)cc1 ZINC000058523495 563206866 /nfs/dbraw/zinc/20/68/66/563206866.db2.gz QWHMSODYBQNBGG-NXCFDTQHSA-N 0 0 489.616 3.826 1 0 JHAFRN O=C1Nc2ccc(Cl)cc2[C@@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@@H]1CCCN12 ZINC000058541758 563207185 /nfs/dbraw/zinc/20/71/85/563207185.db2.gz KDUZXSLQFTZKGG-NVXDSCFRSA-N 0 0 469.372 3.931 1 0 JHAFRN NS(=O)(=O)c1ccc(CCNc2ccn3nc(-c4cccc(C(F)(F)F)c4)cc3n2)cc1 ZINC000061904145 563210137 /nfs/dbraw/zinc/21/01/37/563210137.db2.gz YKANXQJJVUGRCZ-UHFFFAOYSA-N 0 0 461.469 3.717 3 0 JHAFRN CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@H]31 ZINC000100778300 571827208 /nfs/dbraw/zinc/82/72/08/571827208.db2.gz QUTATOGBENCRSS-SCNRRRPGSA-N 0 0 454.519 3.926 1 0 endogenous,in-man JHAFRN CC[C@H](C(C)C)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000100773466 574418619 /nfs/dbraw/zinc/41/86/19/574418619.db2.gz HJIKODJJEORHMZ-HUDGGPTGSA-N 0 0 494.713 3.780 1 0 endogenous,in-man JHAFRN